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 Set 1.1: A 24 THR OG1 : rot 180:sc= -0.589 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 67:sc= 1.11 USER MOD Single : A 3 SER OG : rot -59:sc= 0.00404 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 63:sc= 1.2 USER MOD Single : A 8 THR OG1 : rot -120:sc= -2.62! USER MOD Single : A 10 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.5) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 48:sc= 0.83 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 63:sc= 0.449 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 10.255 -13.125 -30.377 1.00 0.00 N ATOM 2 CA GLY A 1 11.394 -12.228 -30.301 1.00 0.00 C ATOM 3 C GLY A 1 11.135 -11.038 -29.399 1.00 0.00 C ATOM 4 O GLY A 1 11.243 -11.141 -28.178 1.00 0.00 O ATOM 0 H1 GLY A 1 10.482 -13.922 -31.005 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.033 -13.485 -29.427 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.433 -12.611 -30.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.261 -12.777 -29.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.642 -11.874 -31.302 1.00 0.00 H new ATOM 8 N SER A 2 10.793 -9.904 -30.002 1.00 0.00 N ATOM 9 CA SER A 2 10.524 -8.687 -29.246 1.00 0.00 C ATOM 10 C SER A 2 9.045 -8.317 -29.320 1.00 0.00 C ATOM 11 O SER A 2 8.683 -7.258 -29.831 1.00 0.00 O ATOM 12 CB SER A 2 11.376 -7.532 -29.776 1.00 0.00 C ATOM 13 OG SER A 2 10.858 -7.034 -30.997 1.00 0.00 O ATOM 0 H SER A 2 10.696 -9.803 -31.012 1.00 0.00 H new ATOM 0 HA SER A 2 10.784 -8.872 -28.204 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.408 -6.731 -29.037 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.402 -7.871 -29.924 1.00 0.00 H new ATOM 0 HG SER A 2 9.989 -6.611 -30.835 1.00 0.00 H new ATOM 19 N SER A 3 8.195 -9.200 -28.805 1.00 0.00 N ATOM 20 CA SER A 3 6.755 -8.970 -28.815 1.00 0.00 C ATOM 21 C SER A 3 6.297 -8.334 -27.506 1.00 0.00 C ATOM 22 O SER A 3 5.376 -8.823 -26.854 1.00 0.00 O ATOM 23 CB SER A 3 6.009 -10.285 -29.044 1.00 0.00 C ATOM 24 OG SER A 3 4.676 -10.049 -29.466 1.00 0.00 O ATOM 0 H SER A 3 8.479 -10.081 -28.376 1.00 0.00 H new ATOM 0 HA SER A 3 6.527 -8.284 -29.631 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.532 -10.877 -29.795 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.004 -10.869 -28.124 1.00 0.00 H new ATOM 0 HG SER A 3 4.207 -9.520 -28.787 1.00 0.00 H new ATOM 30 N GLY A 4 6.949 -7.239 -27.127 1.00 0.00 N ATOM 31 CA GLY A 4 6.596 -6.553 -25.898 1.00 0.00 C ATOM 32 C GLY A 4 6.775 -7.429 -24.673 1.00 0.00 C ATOM 33 O GLY A 4 7.197 -8.580 -24.781 1.00 0.00 O ATOM 0 H GLY A 4 7.716 -6.815 -27.649 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.211 -5.659 -25.795 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.559 -6.221 -25.955 1.00 0.00 H new ATOM 37 N SER A 5 6.455 -6.882 -23.505 1.00 0.00 N ATOM 38 CA SER A 5 6.588 -7.619 -22.254 1.00 0.00 C ATOM 39 C SER A 5 5.493 -7.221 -21.269 1.00 0.00 C ATOM 40 O SER A 5 4.653 -6.372 -21.568 1.00 0.00 O ATOM 41 CB SER A 5 7.964 -7.368 -21.633 1.00 0.00 C ATOM 42 OG SER A 5 8.380 -8.474 -20.852 1.00 0.00 O ATOM 0 H SER A 5 6.102 -5.931 -23.399 1.00 0.00 H new ATOM 0 HA SER A 5 6.485 -8.681 -22.475 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.693 -7.180 -22.421 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.928 -6.473 -21.012 1.00 0.00 H new ATOM 0 HG SER A 5 9.262 -8.290 -20.468 1.00 0.00 H new ATOM 48 N SER A 6 5.510 -7.840 -20.093 1.00 0.00 N ATOM 49 CA SER A 6 4.516 -7.554 -19.065 1.00 0.00 C ATOM 50 C SER A 6 4.838 -8.304 -17.775 1.00 0.00 C ATOM 51 O SER A 6 5.413 -9.391 -17.803 1.00 0.00 O ATOM 52 CB SER A 6 3.118 -7.937 -19.555 1.00 0.00 C ATOM 53 OG SER A 6 2.497 -6.852 -20.222 1.00 0.00 O ATOM 0 H SER A 6 6.201 -8.542 -19.828 1.00 0.00 H new ATOM 0 HA SER A 6 4.540 -6.484 -18.859 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.187 -8.791 -20.229 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.505 -8.247 -18.709 1.00 0.00 H new ATOM 0 HG SER A 6 3.015 -6.619 -21.020 1.00 0.00 H new ATOM 59 N GLY A 7 4.461 -7.713 -16.645 1.00 0.00 N ATOM 60 CA GLY A 7 4.717 -8.338 -15.361 1.00 0.00 C ATOM 61 C GLY A 7 4.094 -9.715 -15.251 1.00 0.00 C ATOM 62 O GLY A 7 4.619 -10.688 -15.793 1.00 0.00 O ATOM 0 H GLY A 7 3.983 -6.813 -16.596 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.793 -8.416 -15.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.327 -7.702 -14.567 1.00 0.00 H new ATOM 66 N THR A 8 2.970 -9.800 -14.546 1.00 0.00 N ATOM 67 CA THR A 8 2.275 -11.068 -14.365 1.00 0.00 C ATOM 68 C THR A 8 1.087 -11.185 -15.312 1.00 0.00 C ATOM 69 O THR A 8 0.881 -12.222 -15.941 1.00 0.00 O ATOM 70 CB THR A 8 1.781 -11.236 -12.916 1.00 0.00 C ATOM 71 OG1 THR A 8 1.468 -9.956 -12.354 1.00 0.00 O ATOM 72 CG2 THR A 8 2.833 -11.927 -12.061 1.00 0.00 C ATOM 0 H THR A 8 2.522 -9.005 -14.091 1.00 0.00 H new ATOM 0 HA THR A 8 2.993 -11.856 -14.590 1.00 0.00 H new ATOM 0 HB THR A 8 0.884 -11.856 -12.931 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.026 -9.800 -11.564 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.461 -12.034 -11.042 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.048 -12.912 -12.474 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.745 -11.330 -12.053 1.00 0.00 H new ATOM 80 N GLY A 9 0.306 -10.113 -15.410 1.00 0.00 N ATOM 81 CA GLY A 9 -0.853 -10.116 -16.283 1.00 0.00 C ATOM 82 C GLY A 9 -2.064 -10.759 -15.637 1.00 0.00 C ATOM 83 O GLY A 9 -3.189 -10.292 -15.812 1.00 0.00 O ATOM 0 H GLY A 9 0.456 -9.242 -14.900 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.096 -9.091 -16.563 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.610 -10.648 -17.203 1.00 0.00 H new ATOM 87 N GLN A 10 -1.834 -11.834 -14.890 1.00 0.00 N ATOM 88 CA GLN A 10 -2.917 -12.543 -14.219 1.00 0.00 C ATOM 89 C GLN A 10 -3.983 -11.569 -13.728 1.00 0.00 C ATOM 90 O GLN A 10 -5.176 -11.775 -13.952 1.00 0.00 O ATOM 91 CB GLN A 10 -2.371 -13.354 -13.042 1.00 0.00 C ATOM 92 CG GLN A 10 -3.446 -14.092 -12.261 1.00 0.00 C ATOM 93 CD GLN A 10 -3.977 -15.304 -13.000 1.00 0.00 C ATOM 94 OE1 GLN A 10 -4.579 -15.180 -14.067 1.00 0.00 O ATOM 95 NE2 GLN A 10 -3.757 -16.485 -12.435 1.00 0.00 N ATOM 0 H GLN A 10 -0.908 -12.233 -14.734 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.374 -13.222 -14.939 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.644 -14.076 -13.415 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.838 -12.685 -12.367 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.040 -14.407 -11.300 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.270 -13.410 -12.051 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.253 -16.541 -11.550 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.092 -17.336 -12.886 1.00 0.00 H new ATOM 104 N ARG A 11 -3.545 -10.508 -13.058 1.00 0.00 N ATOM 105 CA ARG A 11 -4.463 -9.503 -12.535 1.00 0.00 C ATOM 106 C ARG A 11 -4.654 -8.367 -13.536 1.00 0.00 C ATOM 107 O ARG A 11 -3.729 -7.969 -14.244 1.00 0.00 O ATOM 108 CB ARG A 11 -3.941 -8.946 -11.209 1.00 0.00 C ATOM 109 CG ARG A 11 -3.719 -10.010 -10.147 1.00 0.00 C ATOM 110 CD ARG A 11 -4.930 -10.920 -10.009 1.00 0.00 C ATOM 111 NE ARG A 11 -6.132 -10.179 -9.635 1.00 0.00 N ATOM 112 CZ ARG A 11 -7.364 -10.651 -9.789 1.00 0.00 C ATOM 113 NH1 ARG A 11 -7.555 -11.856 -10.307 1.00 0.00 N ATOM 114 NH2 ARG A 11 -8.407 -9.917 -9.425 1.00 0.00 N ATOM 0 H ARG A 11 -2.561 -10.322 -12.865 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.428 -9.981 -12.366 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.002 -8.423 -11.389 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.649 -8.209 -10.830 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.843 -10.605 -10.404 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.510 -9.532 -9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.103 -11.439 -10.952 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.726 -11.683 -9.258 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.019 -9.248 -9.234 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.755 -12.423 -10.588 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.502 -12.216 -10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.263 -8.989 -9.026 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.353 -10.280 -9.544 1.00 0.00 H new ATOM 128 N PRO A 12 -5.883 -7.833 -13.598 1.00 0.00 N ATOM 129 CA PRO A 12 -6.224 -6.737 -14.509 1.00 0.00 C ATOM 130 C PRO A 12 -5.567 -5.421 -14.105 1.00 0.00 C ATOM 131 O PRO A 12 -5.368 -4.535 -14.935 1.00 0.00 O ATOM 132 CB PRO A 12 -7.746 -6.634 -14.385 1.00 0.00 C ATOM 133 CG PRO A 12 -8.055 -7.185 -13.036 1.00 0.00 C ATOM 134 CD PRO A 12 -7.033 -8.259 -12.784 1.00 0.00 C ATOM 0 HA PRO A 12 -5.877 -6.928 -15.524 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.082 -5.601 -14.477 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.246 -7.203 -15.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.000 -6.407 -12.275 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.066 -7.592 -13.003 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.774 -8.327 -11.727 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.398 -9.240 -13.087 1.00 0.00 H new ATOM 142 N TYR A 13 -5.231 -5.302 -12.825 1.00 0.00 N ATOM 143 CA TYR A 13 -4.597 -4.094 -12.311 1.00 0.00 C ATOM 144 C TYR A 13 -3.160 -4.373 -11.881 1.00 0.00 C ATOM 145 O TYR A 13 -2.903 -4.729 -10.732 1.00 0.00 O ATOM 146 CB TYR A 13 -5.395 -3.537 -11.130 1.00 0.00 C ATOM 147 CG TYR A 13 -6.853 -3.289 -11.448 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.236 -2.234 -12.267 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.847 -4.110 -10.929 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.566 -2.003 -12.559 1.00 0.00 C ATOM 151 CE2 TYR A 13 -9.179 -3.887 -11.217 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.534 -2.832 -12.032 1.00 0.00 C ATOM 153 OH TYR A 13 -10.860 -2.606 -12.322 1.00 0.00 O ATOM 0 H TYR A 13 -5.387 -6.027 -12.125 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.580 -3.355 -13.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.327 -4.235 -10.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.939 -2.603 -10.802 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.481 -1.583 -12.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.573 -4.936 -10.290 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.846 -1.178 -13.197 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.939 -4.535 -10.806 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.412 -3.280 -11.874 1.00 0.00 H new ATOM 163 N GLU A 14 -2.228 -4.208 -12.814 1.00 0.00 N ATOM 164 CA GLU A 14 -0.817 -4.442 -12.533 1.00 0.00 C ATOM 165 C GLU A 14 0.040 -3.288 -13.048 1.00 0.00 C ATOM 166 O GLU A 14 -0.422 -2.461 -13.834 1.00 0.00 O ATOM 167 CB GLU A 14 -0.358 -5.756 -13.169 1.00 0.00 C ATOM 168 CG GLU A 14 -0.856 -5.950 -14.591 1.00 0.00 C ATOM 169 CD GLU A 14 0.098 -6.771 -15.437 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.884 -7.550 -14.858 1.00 0.00 O ATOM 171 OE2 GLU A 14 0.058 -6.634 -16.677 1.00 0.00 O ATOM 0 H GLU A 14 -2.425 -3.913 -13.770 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.695 -4.508 -11.452 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.731 -5.790 -13.167 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.704 -6.587 -12.555 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.829 -6.441 -14.567 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.002 -4.975 -15.057 1.00 0.00 H new ATOM 178 N CYS A 15 1.289 -3.240 -12.598 1.00 0.00 N ATOM 179 CA CYS A 15 2.211 -2.189 -13.011 1.00 0.00 C ATOM 180 C CYS A 15 3.192 -2.707 -14.059 1.00 0.00 C ATOM 181 O CYS A 15 3.372 -3.916 -14.212 1.00 0.00 O ATOM 182 CB CYS A 15 2.977 -1.649 -11.802 1.00 0.00 C ATOM 183 SG CYS A 15 4.376 -0.565 -12.231 1.00 0.00 S ATOM 0 H CYS A 15 1.686 -3.917 -11.947 1.00 0.00 H new ATOM 0 HA CYS A 15 1.627 -1.381 -13.453 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.286 -1.097 -11.165 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.349 -2.490 -11.216 1.00 0.00 H new ATOM 188 N ILE A 16 3.824 -1.785 -14.776 1.00 0.00 N ATOM 189 CA ILE A 16 4.788 -2.148 -15.808 1.00 0.00 C ATOM 190 C ILE A 16 6.169 -1.584 -15.493 1.00 0.00 C ATOM 191 O ILE A 16 7.187 -2.154 -15.885 1.00 0.00 O ATOM 192 CB ILE A 16 4.345 -1.645 -17.194 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.307 -2.145 -18.274 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.268 -0.126 -17.208 1.00 0.00 C ATOM 195 CD1 ILE A 16 5.069 -3.583 -18.677 1.00 0.00 C ATOM 0 H ILE A 16 3.686 -0.781 -14.662 1.00 0.00 H new ATOM 0 HA ILE A 16 4.838 -3.237 -15.824 1.00 0.00 H new ATOM 0 HB ILE A 16 3.352 -2.041 -17.407 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.214 -1.509 -19.155 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.330 -2.042 -17.913 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.953 0.213 -18.195 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.547 0.209 -16.462 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.249 0.290 -16.977 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.787 -3.869 -19.446 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.191 -4.229 -17.808 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.057 -3.688 -19.068 1.00 0.00 H new ATOM 207 N GLU A 17 6.196 -0.461 -14.781 1.00 0.00 N ATOM 208 CA GLU A 17 7.453 0.179 -14.412 1.00 0.00 C ATOM 209 C GLU A 17 8.402 -0.822 -13.759 1.00 0.00 C ATOM 210 O GLU A 17 9.522 -1.031 -14.229 1.00 0.00 O ATOM 211 CB GLU A 17 7.195 1.349 -13.461 1.00 0.00 C ATOM 212 CG GLU A 17 6.846 2.646 -14.172 1.00 0.00 C ATOM 213 CD GLU A 17 5.878 2.439 -15.321 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.343 2.193 -16.453 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.654 2.523 -15.086 1.00 0.00 O ATOM 0 H GLU A 17 5.362 0.024 -14.449 1.00 0.00 H new ATOM 0 HA GLU A 17 7.920 0.556 -15.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.381 1.085 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.081 1.509 -12.846 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.410 3.343 -13.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.759 3.106 -14.549 1.00 0.00 H new ATOM 222 N CYS A 18 7.948 -1.438 -12.673 1.00 0.00 N ATOM 223 CA CYS A 18 8.755 -2.416 -11.954 1.00 0.00 C ATOM 224 C CYS A 18 8.265 -3.835 -12.231 1.00 0.00 C ATOM 225 O CYS A 18 9.053 -4.723 -12.553 1.00 0.00 O ATOM 226 CB CYS A 18 8.714 -2.135 -10.450 1.00 0.00 C ATOM 227 SG CYS A 18 7.034 -2.105 -9.745 1.00 0.00 S ATOM 0 H CYS A 18 7.024 -1.277 -12.271 1.00 0.00 H new ATOM 0 HA CYS A 18 9.783 -2.330 -12.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.300 -2.895 -9.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.195 -1.176 -10.257 1.00 0.00 H new ATOM 232 N GLY A 19 6.957 -4.039 -12.104 1.00 0.00 N ATOM 233 CA GLY A 19 6.385 -5.351 -12.344 1.00 0.00 C ATOM 234 C GLY A 19 5.681 -5.908 -11.123 1.00 0.00 C ATOM 235 O GLY A 19 6.167 -6.847 -10.491 1.00 0.00 O ATOM 0 H GLY A 19 6.284 -3.320 -11.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.678 -5.290 -13.171 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.174 -6.038 -12.650 1.00 0.00 H new ATOM 239 N LYS A 20 4.533 -5.329 -10.788 1.00 0.00 N ATOM 240 CA LYS A 20 3.760 -5.773 -9.634 1.00 0.00 C ATOM 241 C LYS A 20 2.266 -5.759 -9.942 1.00 0.00 C ATOM 242 O LYS A 20 1.721 -4.742 -10.370 1.00 0.00 O ATOM 243 CB LYS A 20 4.051 -4.880 -8.425 1.00 0.00 C ATOM 244 CG LYS A 20 5.483 -4.978 -7.928 1.00 0.00 C ATOM 245 CD LYS A 20 5.600 -4.548 -6.475 1.00 0.00 C ATOM 246 CE LYS A 20 5.226 -5.678 -5.528 1.00 0.00 C ATOM 247 NZ LYS A 20 6.373 -6.592 -5.275 1.00 0.00 N ATOM 0 H LYS A 20 4.117 -4.551 -11.300 1.00 0.00 H new ATOM 0 HA LYS A 20 4.056 -6.796 -9.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.837 -3.844 -8.689 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.374 -5.149 -7.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.837 -6.004 -8.034 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.127 -4.353 -8.546 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.621 -4.224 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.951 -3.691 -6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.879 -5.260 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.396 -6.245 -5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.077 -7.348 -4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.688 -7.011 -6.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.156 -6.056 -4.849 1.00 0.00 H new ATOM 261 N ALA A 21 1.610 -6.893 -9.719 1.00 0.00 N ATOM 262 CA ALA A 21 0.179 -7.009 -9.969 1.00 0.00 C ATOM 263 C ALA A 21 -0.622 -6.777 -8.692 1.00 0.00 C ATOM 264 O ALA A 21 -0.154 -7.071 -7.592 1.00 0.00 O ATOM 265 CB ALA A 21 -0.145 -8.374 -10.558 1.00 0.00 C ATOM 0 H ALA A 21 2.047 -7.744 -9.366 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.103 -6.240 -10.688 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.217 -8.447 -10.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.392 -8.501 -11.498 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.158 -9.153 -9.859 1.00 0.00 H new ATOM 271 N PHE A 22 -1.832 -6.249 -8.846 1.00 0.00 N ATOM 272 CA PHE A 22 -2.698 -5.976 -7.705 1.00 0.00 C ATOM 273 C PHE A 22 -4.105 -6.513 -7.949 1.00 0.00 C ATOM 274 O PHE A 22 -4.433 -6.949 -9.053 1.00 0.00 O ATOM 275 CB PHE A 22 -2.755 -4.472 -7.428 1.00 0.00 C ATOM 276 CG PHE A 22 -1.435 -3.889 -7.010 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.456 -3.612 -7.950 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.174 -3.619 -5.676 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.759 -3.076 -7.568 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.040 -3.083 -5.288 1.00 0.00 C ATOM 281 CZ PHE A 22 1.007 -2.810 -6.235 1.00 0.00 C ATOM 0 H PHE A 22 -2.235 -6.002 -9.750 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.280 -6.483 -6.835 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.102 -3.958 -8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.491 -4.282 -6.647 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.644 -3.817 -8.993 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.927 -3.830 -4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.514 -2.865 -8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.232 -2.878 -4.245 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.955 -2.389 -5.934 1.00 0.00 H new ATOM 291 N LYS A 23 -4.933 -6.479 -6.910 1.00 0.00 N ATOM 292 CA LYS A 23 -6.306 -6.961 -7.010 1.00 0.00 C ATOM 293 C LYS A 23 -7.284 -5.797 -7.131 1.00 0.00 C ATOM 294 O LYS A 23 -8.415 -5.968 -7.587 1.00 0.00 O ATOM 295 CB LYS A 23 -6.659 -7.813 -5.788 1.00 0.00 C ATOM 296 CG LYS A 23 -6.451 -7.094 -4.466 1.00 0.00 C ATOM 297 CD LYS A 23 -7.188 -7.789 -3.332 1.00 0.00 C ATOM 298 CE LYS A 23 -6.335 -8.876 -2.697 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.019 -9.511 -1.537 1.00 0.00 N ATOM 0 H LYS A 23 -4.677 -6.123 -5.989 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.385 -7.574 -7.908 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.700 -8.126 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.052 -8.719 -5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.386 -7.052 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.800 -6.065 -4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.468 -7.056 -2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.112 -8.225 -3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.102 -9.637 -3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.387 -8.449 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.405 -10.246 -1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.219 -8.790 -0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.912 -9.941 -1.853 1.00 0.00 H new ATOM 313 N THR A 24 -6.841 -4.613 -6.721 1.00 0.00 N ATOM 314 CA THR A 24 -7.676 -3.420 -6.785 1.00 0.00 C ATOM 315 C THR A 24 -6.908 -2.241 -7.369 1.00 0.00 C ATOM 316 O THR A 24 -5.805 -1.923 -6.925 1.00 0.00 O ATOM 317 CB THR A 24 -8.208 -3.033 -5.392 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.121 -2.912 -4.468 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.200 -4.068 -4.884 1.00 0.00 C ATOM 0 H THR A 24 -5.908 -4.454 -6.341 1.00 0.00 H new ATOM 0 HA THR A 24 -8.518 -3.658 -7.435 1.00 0.00 H new ATOM 0 HB THR A 24 -8.720 -2.074 -5.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.468 -2.664 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.561 -3.773 -3.899 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.041 -4.135 -5.574 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.709 -5.039 -4.814 1.00 0.00 H new ATOM 327 N LYS A 25 -7.498 -1.593 -8.368 1.00 0.00 N ATOM 328 CA LYS A 25 -6.870 -0.446 -9.013 1.00 0.00 C ATOM 329 C LYS A 25 -6.345 0.542 -7.976 1.00 0.00 C ATOM 330 O LYS A 25 -5.139 0.762 -7.871 1.00 0.00 O ATOM 331 CB LYS A 25 -7.868 0.253 -9.939 1.00 0.00 C ATOM 332 CG LYS A 25 -7.209 1.094 -11.019 1.00 0.00 C ATOM 333 CD LYS A 25 -8.160 2.147 -11.563 1.00 0.00 C ATOM 334 CE LYS A 25 -7.670 2.709 -12.889 1.00 0.00 C ATOM 335 NZ LYS A 25 -8.003 1.811 -14.029 1.00 0.00 N ATOM 0 H LYS A 25 -8.411 -1.843 -8.749 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.028 -0.808 -9.603 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.501 -0.499 -10.411 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.521 0.890 -9.342 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.321 1.579 -10.613 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.876 0.448 -11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.150 1.711 -11.695 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.262 2.956 -10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.118 3.689 -13.056 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.591 2.855 -12.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.652 2.229 -14.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.555 0.884 -13.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.035 1.692 -14.087 1.00 0.00 H new ATOM 349 N SER A 26 -7.258 1.132 -7.212 1.00 0.00 N ATOM 350 CA SER A 26 -6.886 2.098 -6.184 1.00 0.00 C ATOM 351 C SER A 26 -5.555 1.721 -5.541 1.00 0.00 C ATOM 352 O SER A 26 -4.575 2.459 -5.641 1.00 0.00 O ATOM 353 CB SER A 26 -7.977 2.181 -5.114 1.00 0.00 C ATOM 354 OG SER A 26 -9.103 2.898 -5.589 1.00 0.00 O ATOM 0 H SER A 26 -8.260 0.959 -7.285 1.00 0.00 H new ATOM 0 HA SER A 26 -6.777 3.073 -6.659 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.279 1.176 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.581 2.668 -4.223 1.00 0.00 H new ATOM 0 HG SER A 26 -9.787 2.936 -4.888 1.00 0.00 H new ATOM 360 N SER A 27 -5.529 0.568 -4.881 1.00 0.00 N ATOM 361 CA SER A 27 -4.320 0.094 -4.218 1.00 0.00 C ATOM 362 C SER A 27 -3.108 0.228 -5.136 1.00 0.00 C ATOM 363 O SER A 27 -2.017 0.591 -4.695 1.00 0.00 O ATOM 364 CB SER A 27 -4.487 -1.364 -3.786 1.00 0.00 C ATOM 365 OG SER A 27 -5.173 -1.454 -2.550 1.00 0.00 O ATOM 0 H SER A 27 -6.331 -0.055 -4.791 1.00 0.00 H new ATOM 0 HA SER A 27 -4.155 0.711 -3.335 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.036 -1.913 -4.551 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.508 -1.835 -3.697 1.00 0.00 H new ATOM 0 HG SER A 27 -5.268 -2.396 -2.297 1.00 0.00 H new ATOM 371 N LEU A 28 -3.308 -0.067 -6.416 1.00 0.00 N ATOM 372 CA LEU A 28 -2.233 0.020 -7.398 1.00 0.00 C ATOM 373 C LEU A 28 -1.922 1.474 -7.737 1.00 0.00 C ATOM 374 O LEU A 28 -0.781 1.819 -8.045 1.00 0.00 O ATOM 375 CB LEU A 28 -2.614 -0.742 -8.669 1.00 0.00 C ATOM 376 CG LEU A 28 -1.757 -0.459 -9.903 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.373 -1.069 -9.743 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.435 -0.992 -11.157 1.00 0.00 C ATOM 0 H LEU A 28 -4.205 -0.368 -6.798 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.341 -0.432 -6.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.567 -1.810 -8.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.651 -0.510 -8.911 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.646 0.621 -10.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.223 -0.857 -10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.115 -0.640 -8.868 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.463 -2.148 -9.615 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.811 -0.782 -12.025 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.577 -2.069 -11.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.404 -0.508 -11.281 1.00 0.00 H new ATOM 390 N ILE A 29 -2.944 2.322 -7.677 1.00 0.00 N ATOM 391 CA ILE A 29 -2.778 3.739 -7.975 1.00 0.00 C ATOM 392 C ILE A 29 -1.662 4.350 -7.135 1.00 0.00 C ATOM 393 O ILE A 29 -0.753 4.991 -7.664 1.00 0.00 O ATOM 394 CB ILE A 29 -4.081 4.522 -7.726 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.203 3.986 -8.618 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.862 6.007 -7.975 1.00 0.00 C ATOM 397 CD1 ILE A 29 -4.840 3.945 -10.086 1.00 0.00 C ATOM 0 H ILE A 29 -3.895 2.052 -7.425 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.516 3.812 -9.031 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.375 4.387 -6.685 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.469 2.981 -8.290 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.088 4.608 -8.488 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.792 6.547 -7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.090 6.379 -7.301 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.547 6.160 -9.007 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.682 3.555 -10.658 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.603 4.952 -10.430 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.974 3.299 -10.229 1.00 0.00 H new ATOM 409 N CYS A 30 -1.736 4.147 -5.825 1.00 0.00 N ATOM 410 CA CYS A 30 -0.731 4.678 -4.910 1.00 0.00 C ATOM 411 C CYS A 30 0.668 4.236 -5.326 1.00 0.00 C ATOM 412 O CYS A 30 1.628 5.000 -5.222 1.00 0.00 O ATOM 413 CB CYS A 30 -1.020 4.220 -3.480 1.00 0.00 C ATOM 414 SG CYS A 30 -0.474 5.383 -2.208 1.00 0.00 S ATOM 0 H CYS A 30 -2.481 3.618 -5.372 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.776 5.766 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.092 4.057 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.533 3.259 -3.312 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.764 4.909 -1.033 1.00 0.00 H new ATOM 420 N HIS A 31 0.778 2.997 -5.794 1.00 0.00 N ATOM 421 CA HIS A 31 2.061 2.452 -6.224 1.00 0.00 C ATOM 422 C HIS A 31 2.510 3.090 -7.535 1.00 0.00 C ATOM 423 O HIS A 31 3.659 3.509 -7.671 1.00 0.00 O ATOM 424 CB HIS A 31 1.965 0.935 -6.388 1.00 0.00 C ATOM 425 CG HIS A 31 3.048 0.356 -7.246 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.202 -0.195 -6.731 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.146 0.243 -8.591 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.965 -0.621 -7.722 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.346 -0.367 -8.862 1.00 0.00 N ATOM 0 H HIS A 31 -0.006 2.351 -5.885 1.00 0.00 H new ATOM 0 HA HIS A 31 2.801 2.681 -5.457 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.004 0.468 -5.404 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.997 0.685 -6.821 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.431 -0.263 -5.739 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.416 0.571 -9.316 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.930 -1.096 -7.618 1.00 0.00 H new ATOM 437 N ARG A 32 1.596 3.159 -8.497 1.00 0.00 N ATOM 438 CA ARG A 32 1.898 3.744 -9.798 1.00 0.00 C ATOM 439 C ARG A 32 2.298 5.210 -9.656 1.00 0.00 C ATOM 440 O ARG A 32 3.387 5.610 -10.067 1.00 0.00 O ATOM 441 CB ARG A 32 0.691 3.621 -10.730 1.00 0.00 C ATOM 442 CG ARG A 32 0.434 2.202 -11.209 1.00 0.00 C ATOM 443 CD ARG A 32 -0.699 2.153 -12.222 1.00 0.00 C ATOM 444 NE ARG A 32 -0.555 1.036 -13.151 1.00 0.00 N ATOM 445 CZ ARG A 32 0.360 0.992 -14.112 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.209 1.999 -14.269 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.429 -0.060 -14.918 1.00 0.00 N ATOM 0 H ARG A 32 0.640 2.817 -8.400 1.00 0.00 H new ATOM 0 HA ARG A 32 2.737 3.197 -10.228 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.196 3.987 -10.213 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.844 4.266 -11.596 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.342 1.798 -11.657 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.189 1.568 -10.357 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.651 2.068 -11.697 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.726 3.088 -12.781 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.193 0.246 -13.057 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.160 2.809 -13.651 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.911 1.963 -15.008 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.222 -0.837 -14.800 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.133 -0.092 -15.656 1.00 0.00 H new ATOM 461 N ARG A 33 1.408 6.006 -9.071 1.00 0.00 N ATOM 462 CA ARG A 33 1.667 7.427 -8.876 1.00 0.00 C ATOM 463 C ARG A 33 2.880 7.641 -7.975 1.00 0.00 C ATOM 464 O ARG A 33 3.639 8.592 -8.155 1.00 0.00 O ATOM 465 CB ARG A 33 0.441 8.112 -8.268 1.00 0.00 C ATOM 466 CG ARG A 33 0.393 8.041 -6.751 1.00 0.00 C ATOM 467 CD ARG A 33 1.092 9.232 -6.115 1.00 0.00 C ATOM 468 NE ARG A 33 0.559 10.502 -6.599 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.542 11.069 -6.117 1.00 0.00 C ATOM 470 NH1 ARG A 33 -1.221 10.481 -5.142 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.964 12.226 -6.609 1.00 0.00 N ATOM 0 H ARG A 33 0.502 5.691 -8.724 1.00 0.00 H new ATOM 0 HA ARG A 33 1.877 7.869 -9.850 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.430 9.158 -8.575 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.460 7.652 -8.673 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.645 8.008 -6.420 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.865 7.118 -6.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.981 9.182 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.160 9.182 -6.329 1.00 0.00 H new ATOM 0 HE ARG A 33 1.059 10.980 -7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.899 9.592 -4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.066 10.918 -4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.443 12.682 -7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.809 12.660 -6.238 1.00 0.00 H new ATOM 485 N SER A 34 3.055 6.749 -7.005 1.00 0.00 N ATOM 486 CA SER A 34 4.173 6.841 -6.074 1.00 0.00 C ATOM 487 C SER A 34 5.503 6.851 -6.821 1.00 0.00 C ATOM 488 O SER A 34 6.382 7.666 -6.538 1.00 0.00 O ATOM 489 CB SER A 34 4.138 5.675 -5.085 1.00 0.00 C ATOM 490 OG SER A 34 5.426 5.421 -4.550 1.00 0.00 O ATOM 0 H SER A 34 2.436 5.954 -6.844 1.00 0.00 H new ATOM 0 HA SER A 34 4.079 7.777 -5.523 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.443 5.901 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.766 4.781 -5.585 1.00 0.00 H new ATOM 0 HG SER A 34 5.377 4.672 -3.920 1.00 0.00 H new ATOM 496 N HIS A 35 5.644 5.938 -7.777 1.00 0.00 N ATOM 497 CA HIS A 35 6.867 5.841 -8.566 1.00 0.00 C ATOM 498 C HIS A 35 7.476 7.220 -8.797 1.00 0.00 C ATOM 499 O HIS A 35 8.687 7.405 -8.672 1.00 0.00 O ATOM 500 CB HIS A 35 6.580 5.166 -9.908 1.00 0.00 C ATOM 501 CG HIS A 35 6.709 3.674 -9.868 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.809 3.028 -9.345 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.867 2.701 -10.287 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.639 1.721 -9.447 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.468 1.497 -10.015 1.00 0.00 N ATOM 0 H HIS A 35 4.927 5.256 -8.024 1.00 0.00 H new ATOM 0 HA HIS A 35 7.583 5.237 -8.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.571 5.427 -10.228 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.265 5.562 -10.658 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.626 3.487 -8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.902 2.845 -10.749 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.338 0.965 -9.121 1.00 0.00 H new ATOM 513 N THR A 36 6.628 8.187 -9.136 1.00 0.00 N ATOM 514 CA THR A 36 7.083 9.549 -9.387 1.00 0.00 C ATOM 515 C THR A 36 6.947 10.412 -8.138 1.00 0.00 C ATOM 516 O THR A 36 5.890 10.990 -7.883 1.00 0.00 O ATOM 517 CB THR A 36 6.294 10.202 -10.537 1.00 0.00 C ATOM 518 OG1 THR A 36 4.894 10.203 -10.233 1.00 0.00 O ATOM 519 CG2 THR A 36 6.533 9.463 -11.845 1.00 0.00 C ATOM 0 H THR A 36 5.623 8.052 -9.243 1.00 0.00 H new ATOM 0 HA THR A 36 8.134 9.485 -9.669 1.00 0.00 H new ATOM 0 HB THR A 36 6.642 11.229 -10.649 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.757 10.539 -9.323 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.965 9.942 -12.643 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.595 9.489 -12.089 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.210 8.427 -11.742 1.00 0.00 H new ATOM 527 N GLY A 37 8.023 10.497 -7.362 1.00 0.00 N ATOM 528 CA GLY A 37 8.002 11.293 -6.149 1.00 0.00 C ATOM 529 C GLY A 37 9.211 12.200 -6.030 1.00 0.00 C ATOM 530 O GLY A 37 9.764 12.369 -4.944 1.00 0.00 O ATOM 0 H GLY A 37 8.909 10.029 -7.552 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.095 11.897 -6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.962 10.631 -5.284 1.00 0.00 H new ATOM 534 N GLU A 38 9.623 12.784 -7.151 1.00 0.00 N ATOM 535 CA GLU A 38 10.776 13.677 -7.167 1.00 0.00 C ATOM 536 C GLU A 38 10.919 14.358 -8.526 1.00 0.00 C ATOM 537 O GLU A 38 10.839 13.710 -9.569 1.00 0.00 O ATOM 538 CB GLU A 38 12.054 12.902 -6.837 1.00 0.00 C ATOM 539 CG GLU A 38 12.516 11.985 -7.956 1.00 0.00 C ATOM 540 CD GLU A 38 13.847 11.323 -7.656 1.00 0.00 C ATOM 541 OE1 GLU A 38 14.843 12.051 -7.462 1.00 0.00 O ATOM 542 OE2 GLU A 38 13.892 10.075 -7.614 1.00 0.00 O ATOM 0 H GLU A 38 9.176 12.655 -8.059 1.00 0.00 H new ATOM 0 HA GLU A 38 10.618 14.445 -6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.850 13.611 -6.608 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.887 12.309 -5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.762 11.216 -8.125 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.600 12.558 -8.879 1.00 0.00 H new ATOM 549 N LYS A 39 11.130 15.669 -8.504 1.00 0.00 N ATOM 550 CA LYS A 39 11.284 16.440 -9.732 1.00 0.00 C ATOM 551 C LYS A 39 12.757 16.588 -10.100 1.00 0.00 C ATOM 552 O LYS A 39 13.627 16.723 -9.239 1.00 0.00 O ATOM 553 CB LYS A 39 10.646 17.822 -9.575 1.00 0.00 C ATOM 554 CG LYS A 39 9.132 17.783 -9.462 1.00 0.00 C ATOM 555 CD LYS A 39 8.526 19.169 -9.607 1.00 0.00 C ATOM 556 CE LYS A 39 7.134 19.108 -10.216 1.00 0.00 C ATOM 557 NZ LYS A 39 6.690 20.437 -10.720 1.00 0.00 N ATOM 0 H LYS A 39 11.198 16.221 -7.649 1.00 0.00 H new ATOM 0 HA LYS A 39 10.779 15.902 -10.534 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.056 18.304 -8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.923 18.440 -10.429 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.726 17.125 -10.230 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.849 17.360 -8.498 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.476 19.649 -8.630 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.171 19.786 -10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.127 18.388 -11.035 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.426 18.748 -9.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.737 20.353 -11.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.672 21.118 -9.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.351 20.769 -11.451 1.00 0.00 H new ATOM 571 N PRO A 40 13.046 16.563 -11.410 1.00 0.00 N ATOM 572 CA PRO A 40 14.414 16.695 -11.921 1.00 0.00 C ATOM 573 C PRO A 40 14.973 18.100 -11.724 1.00 0.00 C ATOM 574 O PRO A 40 16.158 18.344 -11.953 1.00 0.00 O ATOM 575 CB PRO A 40 14.266 16.382 -13.412 1.00 0.00 C ATOM 576 CG PRO A 40 12.851 16.719 -13.732 1.00 0.00 C ATOM 577 CD PRO A 40 12.060 16.405 -12.492 1.00 0.00 C ATOM 0 HA PRO A 40 15.110 16.037 -11.400 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.959 16.973 -14.011 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.480 15.333 -13.619 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.752 17.770 -14.002 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.493 16.136 -14.581 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.217 17.085 -12.370 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.653 15.394 -12.520 1.00 0.00 H new ATOM 585 N SER A 41 14.114 19.020 -11.298 1.00 0.00 N ATOM 586 CA SER A 41 14.522 20.402 -11.074 1.00 0.00 C ATOM 587 C SER A 41 14.184 20.844 -9.654 1.00 0.00 C ATOM 588 O SER A 41 13.667 21.940 -9.439 1.00 0.00 O ATOM 589 CB SER A 41 13.842 21.327 -12.084 1.00 0.00 C ATOM 590 OG SER A 41 12.467 21.488 -11.784 1.00 0.00 O ATOM 0 H SER A 41 13.131 18.833 -11.101 1.00 0.00 H new ATOM 0 HA SER A 41 15.602 20.462 -11.208 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.334 22.299 -12.080 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.953 20.918 -13.088 1.00 0.00 H new ATOM 0 HG SER A 41 12.371 21.921 -10.910 1.00 0.00 H new ATOM 596 N GLY A 42 14.479 19.982 -8.685 1.00 0.00 N ATOM 597 CA GLY A 42 14.200 20.301 -7.297 1.00 0.00 C ATOM 598 C GLY A 42 12.715 20.303 -6.991 1.00 0.00 C ATOM 599 O GLY A 42 11.874 20.245 -7.888 1.00 0.00 O ATOM 0 H GLY A 42 14.906 19.068 -8.837 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.700 19.577 -6.653 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.618 21.280 -7.061 1.00 0.00 H new ATOM 603 N PRO A 43 12.375 20.369 -5.695 1.00 0.00 N ATOM 604 CA PRO A 43 10.981 20.378 -5.242 1.00 0.00 C ATOM 605 C PRO A 43 10.265 21.677 -5.598 1.00 0.00 C ATOM 606 O PRO A 43 10.821 22.537 -6.279 1.00 0.00 O ATOM 607 CB PRO A 43 11.100 20.231 -3.723 1.00 0.00 C ATOM 608 CG PRO A 43 12.449 20.771 -3.395 1.00 0.00 C ATOM 609 CD PRO A 43 13.325 20.440 -4.572 1.00 0.00 C ATOM 0 HA PRO A 43 10.393 19.591 -5.715 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.316 20.786 -3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.006 19.189 -3.417 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.409 21.848 -3.229 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.837 20.322 -2.481 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.084 21.205 -4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.850 19.495 -4.429 1.00 0.00 H new ATOM 617 N SER A 44 9.028 21.812 -5.130 1.00 0.00 N ATOM 618 CA SER A 44 8.234 23.005 -5.402 1.00 0.00 C ATOM 619 C SER A 44 8.406 24.036 -4.290 1.00 0.00 C ATOM 620 O SER A 44 8.869 25.151 -4.529 1.00 0.00 O ATOM 621 CB SER A 44 6.756 22.638 -5.549 1.00 0.00 C ATOM 622 OG SER A 44 6.048 23.644 -6.252 1.00 0.00 O ATOM 0 H SER A 44 8.554 21.110 -4.561 1.00 0.00 H new ATOM 0 HA SER A 44 8.587 23.441 -6.337 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.665 21.689 -6.077 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.313 22.499 -4.563 1.00 0.00 H new ATOM 0 HG SER A 44 5.106 23.385 -6.334 1.00 0.00 H new ATOM 628 N SER A 45 8.028 23.654 -3.074 1.00 0.00 N ATOM 629 CA SER A 45 8.136 24.546 -1.925 1.00 0.00 C ATOM 630 C SER A 45 9.242 24.084 -0.981 1.00 0.00 C ATOM 631 O SER A 45 9.406 22.889 -0.737 1.00 0.00 O ATOM 632 CB SER A 45 6.803 24.610 -1.176 1.00 0.00 C ATOM 633 OG SER A 45 6.601 23.444 -0.396 1.00 0.00 O ATOM 0 H SER A 45 7.645 22.734 -2.859 1.00 0.00 H new ATOM 0 HA SER A 45 8.387 25.542 -2.291 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.785 25.490 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.986 24.721 -1.889 1.00 0.00 H new ATOM 0 HG SER A 45 5.744 23.509 0.074 1.00 0.00 H new ATOM 639 N GLY A 46 9.998 25.041 -0.453 1.00 0.00 N ATOM 640 CA GLY A 46 11.079 24.714 0.459 1.00 0.00 C ATOM 641 C GLY A 46 10.690 23.644 1.460 1.00 0.00 C ATOM 642 O GLY A 46 9.550 23.643 1.922 1.00 0.00 O ATOM 0 H GLY A 46 9.882 26.037 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.943 24.375 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.384 25.614 0.994 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.734 -0.403 -10.292 1.00 0.00 ZN