USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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=0.000379 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 46:sc= 0.571 USER MOD Single : A 12 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.21 (180deg=-0.897) USER MOD Single : A 24 GLN : amide:sc= -0.167 K(o=-0.17,f=-0.81) 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -161:sc= -0.0842 (180deg=-0.409) USER MOD Single : A 41 SER OG : rot 25:sc= 0.0294 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.270 -28.884 -14.543 1.00 0.00 N ATOM 2 CA GLY A 1 0.468 -27.682 -14.674 1.00 0.00 C ATOM 3 C GLY A 1 -0.694 -27.650 -13.701 1.00 0.00 C ATOM 4 O GLY A 1 -1.654 -28.406 -13.845 1.00 0.00 O ATOM 0 H1 GLY A 1 2.051 -28.857 -15.230 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.658 -28.939 -13.580 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.677 -29.719 -14.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.099 -26.809 -14.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.087 -27.613 -15.693 1.00 0.00 H new ATOM 8 N SER A 2 -0.605 -26.775 -12.705 1.00 0.00 N ATOM 9 CA SER A 2 -1.655 -26.652 -11.699 1.00 0.00 C ATOM 10 C SER A 2 -1.694 -25.239 -11.125 1.00 0.00 C ATOM 11 O SER A 2 -0.654 -24.630 -10.873 1.00 0.00 O ATOM 12 CB SER A 2 -1.434 -27.665 -10.575 1.00 0.00 C ATOM 13 OG SER A 2 -0.130 -27.551 -10.033 1.00 0.00 O ATOM 0 H SER A 2 0.183 -26.141 -12.572 1.00 0.00 H new ATOM 0 HA SER A 2 -2.611 -26.857 -12.180 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.173 -27.507 -9.789 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.585 -28.675 -10.957 1.00 0.00 H new ATOM 0 HG SER A 2 -0.015 -28.208 -9.315 1.00 0.00 H new ATOM 19 N SER A 3 -2.902 -24.723 -10.921 1.00 0.00 N ATOM 20 CA SER A 3 -3.079 -23.381 -10.380 1.00 0.00 C ATOM 21 C SER A 3 -2.706 -23.337 -8.901 1.00 0.00 C ATOM 22 O SER A 3 -2.509 -24.374 -8.269 1.00 0.00 O ATOM 23 CB SER A 3 -4.525 -22.919 -10.567 1.00 0.00 C ATOM 24 OG SER A 3 -5.437 -23.885 -10.071 1.00 0.00 O ATOM 0 H SER A 3 -3.773 -25.215 -11.122 1.00 0.00 H new ATOM 0 HA SER A 3 -2.417 -22.707 -10.924 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.677 -21.971 -10.050 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.719 -22.740 -11.625 1.00 0.00 H new ATOM 0 HG SER A 3 -6.354 -23.566 -10.201 1.00 0.00 H new ATOM 30 N GLY A 4 -2.611 -22.128 -8.356 1.00 0.00 N ATOM 31 CA GLY A 4 -2.262 -21.970 -6.957 1.00 0.00 C ATOM 32 C GLY A 4 -2.317 -20.525 -6.505 1.00 0.00 C ATOM 33 O GLY A 4 -1.355 -20.007 -5.938 1.00 0.00 O ATOM 0 H GLY A 4 -2.770 -21.255 -8.859 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.942 -22.564 -6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.259 -22.362 -6.790 1.00 0.00 H new ATOM 37 N SER A 5 -3.446 -19.870 -6.757 1.00 0.00 N ATOM 38 CA SER A 5 -3.621 -18.473 -6.377 1.00 0.00 C ATOM 39 C SER A 5 -4.904 -18.285 -5.572 1.00 0.00 C ATOM 40 O SER A 5 -5.834 -19.085 -5.670 1.00 0.00 O ATOM 41 CB SER A 5 -3.652 -17.584 -7.621 1.00 0.00 C ATOM 42 OG SER A 5 -4.791 -17.859 -8.417 1.00 0.00 O ATOM 0 H SER A 5 -4.253 -20.284 -7.223 1.00 0.00 H new ATOM 0 HA SER A 5 -2.775 -18.184 -5.753 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.658 -16.536 -7.322 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.747 -17.743 -8.208 1.00 0.00 H new ATOM 0 HG SER A 5 -4.788 -17.276 -9.205 1.00 0.00 H new ATOM 48 N SER A 6 -4.945 -17.222 -4.776 1.00 0.00 N ATOM 49 CA SER A 6 -6.111 -16.929 -3.951 1.00 0.00 C ATOM 50 C SER A 6 -6.918 -15.776 -4.539 1.00 0.00 C ATOM 51 O SER A 6 -6.383 -14.933 -5.258 1.00 0.00 O ATOM 52 CB SER A 6 -5.680 -16.589 -2.523 1.00 0.00 C ATOM 53 OG SER A 6 -5.121 -15.288 -2.456 1.00 0.00 O ATOM 0 H SER A 6 -4.184 -16.549 -4.685 1.00 0.00 H new ATOM 0 HA SER A 6 -6.742 -17.817 -3.931 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.539 -16.654 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.950 -17.320 -2.176 1.00 0.00 H new ATOM 0 HG SER A 6 -4.855 -15.093 -1.533 1.00 0.00 H new ATOM 59 N GLY A 7 -8.210 -15.746 -4.228 1.00 0.00 N ATOM 60 CA GLY A 7 -9.071 -14.693 -4.733 1.00 0.00 C ATOM 61 C GLY A 7 -9.329 -13.611 -3.704 1.00 0.00 C ATOM 62 O GLY A 7 -8.567 -12.650 -3.596 1.00 0.00 O ATOM 0 H GLY A 7 -8.676 -16.433 -3.635 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.615 -14.248 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.021 -15.125 -5.048 1.00 0.00 H new ATOM 66 N THR A 8 -10.410 -13.765 -2.944 1.00 0.00 N ATOM 67 CA THR A 8 -10.769 -12.792 -1.920 1.00 0.00 C ATOM 68 C THR A 8 -10.419 -13.305 -0.528 1.00 0.00 C ATOM 69 O THR A 8 -11.261 -13.877 0.163 1.00 0.00 O ATOM 70 CB THR A 8 -12.271 -12.454 -1.968 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.046 -13.654 -1.875 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.619 -11.718 -3.253 1.00 0.00 C ATOM 0 H THR A 8 -11.051 -14.554 -3.019 1.00 0.00 H new ATOM 0 HA THR A 8 -10.195 -11.889 -2.127 1.00 0.00 H new ATOM 0 HB THR A 8 -12.502 -11.806 -1.123 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.690 -14.219 -1.158 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.685 -11.490 -3.264 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.049 -10.791 -3.307 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.373 -12.345 -4.110 1.00 0.00 H new ATOM 80 N GLY A 9 -9.171 -13.095 -0.121 1.00 0.00 N ATOM 81 CA GLY A 9 -8.732 -13.542 1.188 1.00 0.00 C ATOM 82 C GLY A 9 -8.621 -12.404 2.183 1.00 0.00 C ATOM 83 O GLY A 9 -9.181 -12.471 3.277 1.00 0.00 O ATOM 0 H GLY A 9 -8.456 -12.623 -0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.432 -14.286 1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.764 -14.034 1.094 1.00 0.00 H new ATOM 87 N GLU A 10 -7.896 -11.356 1.803 1.00 0.00 N ATOM 88 CA GLU A 10 -7.712 -10.200 2.672 1.00 0.00 C ATOM 89 C GLU A 10 -8.741 -9.117 2.361 1.00 0.00 C ATOM 90 O GLU A 10 -8.853 -8.660 1.223 1.00 0.00 O ATOM 91 CB GLU A 10 -6.299 -9.636 2.514 1.00 0.00 C ATOM 92 CG GLU A 10 -6.058 -8.960 1.175 1.00 0.00 C ATOM 93 CD GLU A 10 -4.613 -8.544 0.982 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.168 -7.604 1.674 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.926 -9.160 0.140 1.00 0.00 O ATOM 0 H GLU A 10 -7.427 -11.284 0.900 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.853 -10.526 3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.113 -8.918 3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.579 -10.445 2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.347 -9.639 0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.699 -8.082 1.095 1.00 0.00 H new ATOM 102 N ARG A 11 -9.491 -8.711 3.380 1.00 0.00 N ATOM 103 CA ARG A 11 -10.513 -7.684 3.216 1.00 0.00 C ATOM 104 C ARG A 11 -10.156 -6.431 4.011 1.00 0.00 C ATOM 105 O ARG A 11 -11.016 -5.819 4.644 1.00 0.00 O ATOM 106 CB ARG A 11 -11.876 -8.214 3.664 1.00 0.00 C ATOM 107 CG ARG A 11 -12.545 -9.116 2.640 1.00 0.00 C ATOM 108 CD ARG A 11 -14.013 -9.339 2.969 1.00 0.00 C ATOM 109 NE ARG A 11 -14.811 -8.135 2.755 1.00 0.00 N ATOM 110 CZ ARG A 11 -15.320 -7.790 1.578 1.00 0.00 C ATOM 111 NH1 ARG A 11 -15.116 -8.554 0.514 1.00 0.00 N ATOM 112 NH2 ARG A 11 -16.036 -6.679 1.463 1.00 0.00 N ATOM 0 H ARG A 11 -9.410 -9.078 4.328 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.563 -7.422 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.753 -8.765 4.596 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.533 -7.370 3.877 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.457 -8.671 1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.029 -10.075 2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.404 -10.148 2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.108 -9.657 4.007 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.987 -7.525 3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.567 -9.409 0.598 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.508 -8.286 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -16.196 -6.089 2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.426 -6.415 0.558 1.00 0.00 H new ATOM 126 N HIS A 12 -8.881 -6.056 3.974 1.00 0.00 N ATOM 127 CA HIS A 12 -8.410 -4.876 4.691 1.00 0.00 C ATOM 128 C HIS A 12 -7.061 -4.413 4.148 1.00 0.00 C ATOM 129 O HIS A 12 -6.331 -5.188 3.529 1.00 0.00 O ATOM 130 CB HIS A 12 -8.297 -5.173 6.186 1.00 0.00 C ATOM 131 CG HIS A 12 -7.494 -6.400 6.494 1.00 0.00 C ATOM 132 ND1 HIS A 12 -8.064 -7.595 6.877 1.00 0.00 N ATOM 133 CD2 HIS A 12 -6.157 -6.611 6.472 1.00 0.00 C ATOM 134 CE1 HIS A 12 -7.112 -8.489 7.079 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.946 -7.917 6.839 1.00 0.00 N ATOM 0 H HIS A 12 -8.156 -6.552 3.455 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.136 -4.076 4.541 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.843 -4.317 6.685 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.298 -5.290 6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.398 -5.887 6.214 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.262 -9.513 7.388 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.036 -8.372 6.914 1.00 0.00 H new ATOM 143 N TYR A 13 -6.737 -3.147 4.384 1.00 0.00 N ATOM 144 CA TYR A 13 -5.478 -2.580 3.917 1.00 0.00 C ATOM 145 C TYR A 13 -4.358 -2.841 4.919 1.00 0.00 C ATOM 146 O TYR A 13 -4.569 -2.785 6.130 1.00 0.00 O ATOM 147 CB TYR A 13 -5.627 -1.076 3.682 1.00 0.00 C ATOM 148 CG TYR A 13 -6.684 -0.725 2.659 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.004 -0.515 3.039 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.362 -0.602 1.313 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.973 -0.194 2.108 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.324 -0.280 0.375 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.628 -0.078 0.777 1.00 0.00 C ATOM 154 OH TYR A 13 -9.590 0.242 -0.153 1.00 0.00 O ATOM 0 H TYR A 13 -7.329 -2.493 4.896 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.219 -3.064 2.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.873 -0.592 4.627 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.669 -0.671 3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.277 -0.604 4.080 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.342 -0.761 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.995 -0.035 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.056 -0.187 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.183 0.286 -1.043 1.00 0.00 H new ATOM 164 N GLU A 14 -3.166 -3.125 4.403 1.00 0.00 N ATOM 165 CA GLU A 14 -2.012 -3.395 5.253 1.00 0.00 C ATOM 166 C GLU A 14 -0.840 -2.491 4.882 1.00 0.00 C ATOM 167 O GLU A 14 -0.651 -2.147 3.714 1.00 0.00 O ATOM 168 CB GLU A 14 -1.595 -4.863 5.134 1.00 0.00 C ATOM 169 CG GLU A 14 -2.310 -5.779 6.113 1.00 0.00 C ATOM 170 CD GLU A 14 -1.993 -7.243 5.880 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.876 -7.541 5.408 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.862 -8.092 6.169 1.00 0.00 O ATOM 0 H GLU A 14 -2.974 -3.174 3.402 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.297 -3.188 6.285 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.791 -5.207 4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.520 -4.941 5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.029 -5.508 7.130 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.386 -5.626 6.028 1.00 0.00 H new ATOM 179 N CYS A 15 -0.055 -2.109 5.883 1.00 0.00 N ATOM 180 CA CYS A 15 1.099 -1.244 5.665 1.00 0.00 C ATOM 181 C CYS A 15 2.281 -2.041 5.122 1.00 0.00 C ATOM 182 O CYS A 15 2.826 -2.908 5.807 1.00 0.00 O ATOM 183 CB CYS A 15 1.494 -0.547 6.968 1.00 0.00 C ATOM 184 SG CYS A 15 2.813 0.695 6.776 1.00 0.00 S ATOM 0 H CYS A 15 -0.197 -2.385 6.855 1.00 0.00 H new ATOM 0 HA CYS A 15 0.823 -0.490 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.613 -0.064 7.391 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.820 -1.300 7.686 1.00 0.00 H new ATOM 189 N SER A 16 2.673 -1.742 3.888 1.00 0.00 N ATOM 190 CA SER A 16 3.789 -2.432 3.252 1.00 0.00 C ATOM 191 C SER A 16 5.120 -1.810 3.664 1.00 0.00 C ATOM 192 O SER A 16 6.015 -1.633 2.839 1.00 0.00 O ATOM 193 CB SER A 16 3.642 -2.388 1.729 1.00 0.00 C ATOM 194 OG SER A 16 2.910 -3.505 1.255 1.00 0.00 O ATOM 0 H SER A 16 2.234 -1.026 3.308 1.00 0.00 H new ATOM 0 HA SER A 16 3.777 -3.471 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.137 -1.467 1.436 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.628 -2.372 1.266 1.00 0.00 H new ATOM 0 HG SER A 16 2.828 -3.453 0.280 1.00 0.00 H new ATOM 200 N GLU A 17 5.240 -1.480 4.946 1.00 0.00 N ATOM 201 CA GLU A 17 6.460 -0.876 5.468 1.00 0.00 C ATOM 202 C GLU A 17 6.921 -1.590 6.735 1.00 0.00 C ATOM 203 O GLU A 17 8.084 -1.977 6.855 1.00 0.00 O ATOM 204 CB GLU A 17 6.237 0.609 5.759 1.00 0.00 C ATOM 205 CG GLU A 17 5.979 1.441 4.514 1.00 0.00 C ATOM 206 CD GLU A 17 7.254 1.990 3.905 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.092 2.523 4.661 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.414 1.887 2.670 1.00 0.00 O ATOM 0 H GLU A 17 4.508 -1.621 5.642 1.00 0.00 H new ATOM 0 HA GLU A 17 7.237 -0.977 4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.391 0.714 6.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.111 1.005 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.461 0.830 3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.315 2.268 4.765 1.00 0.00 H new ATOM 215 N CYS A 18 6.002 -1.761 7.679 1.00 0.00 N ATOM 216 CA CYS A 18 6.312 -2.427 8.938 1.00 0.00 C ATOM 217 C CYS A 18 5.528 -3.729 9.073 1.00 0.00 C ATOM 218 O CYS A 18 6.078 -4.762 9.453 1.00 0.00 O ATOM 219 CB CYS A 18 5.998 -1.505 10.118 1.00 0.00 C ATOM 220 SG CYS A 18 4.303 -0.838 10.109 1.00 0.00 S ATOM 0 H CYS A 18 5.035 -1.447 7.596 1.00 0.00 H new ATOM 0 HA CYS A 18 7.376 -2.662 8.943 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.156 -2.054 11.046 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.704 -0.675 10.114 1.00 0.00 H new ATOM 225 N GLY A 19 4.237 -3.672 8.757 1.00 0.00 N ATOM 226 CA GLY A 19 3.398 -4.852 8.849 1.00 0.00 C ATOM 227 C GLY A 19 2.151 -4.613 9.677 1.00 0.00 C ATOM 228 O GLY A 19 1.836 -5.390 10.579 1.00 0.00 O ATOM 0 H GLY A 19 3.758 -2.829 8.439 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.110 -5.168 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.971 -5.668 9.288 1.00 0.00 H new ATOM 232 N LYS A 20 1.438 -3.534 9.373 1.00 0.00 N ATOM 233 CA LYS A 20 0.218 -3.193 10.095 1.00 0.00 C ATOM 234 C LYS A 20 -1.017 -3.515 9.260 1.00 0.00 C ATOM 235 O LYS A 20 -0.909 -3.866 8.085 1.00 0.00 O ATOM 236 CB LYS A 20 0.220 -1.709 10.470 1.00 0.00 C ATOM 237 CG LYS A 20 1.267 -1.346 11.510 1.00 0.00 C ATOM 238 CD LYS A 20 0.696 -1.396 12.917 1.00 0.00 C ATOM 239 CE LYS A 20 0.899 -2.763 13.553 1.00 0.00 C ATOM 240 NZ LYS A 20 2.342 -3.117 13.658 1.00 0.00 N ATOM 0 H LYS A 20 1.684 -2.880 8.630 1.00 0.00 H new ATOM 0 HA LYS A 20 0.186 -3.792 11.005 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.391 -1.116 9.572 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.765 -1.437 10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.110 -2.033 11.434 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.651 -0.346 11.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.173 -0.633 13.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.368 -1.162 12.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.450 -2.772 14.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.382 -3.519 12.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.492 -3.718 14.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.636 -3.632 12.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.907 -2.249 13.750 1.00 0.00 H new ATOM 254 N ALA A 21 -2.189 -3.393 9.874 1.00 0.00 N ATOM 255 CA ALA A 21 -3.444 -3.668 9.186 1.00 0.00 C ATOM 256 C ALA A 21 -4.551 -2.736 9.669 1.00 0.00 C ATOM 257 O ALA A 21 -4.818 -2.642 10.867 1.00 0.00 O ATOM 258 CB ALA A 21 -3.850 -5.120 9.386 1.00 0.00 C ATOM 0 H ALA A 21 -2.295 -3.105 10.847 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.292 -3.489 8.122 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.789 -5.310 8.866 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.075 -5.773 8.985 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.977 -5.319 10.450 1.00 0.00 H new ATOM 264 N PHE A 22 -5.192 -2.049 8.729 1.00 0.00 N ATOM 265 CA PHE A 22 -6.269 -1.123 9.060 1.00 0.00 C ATOM 266 C PHE A 22 -7.549 -1.489 8.315 1.00 0.00 C ATOM 267 O PHE A 22 -7.521 -2.256 7.352 1.00 0.00 O ATOM 268 CB PHE A 22 -5.859 0.311 8.719 1.00 0.00 C ATOM 269 CG PHE A 22 -4.583 0.744 9.381 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.355 0.422 8.825 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.610 1.474 10.559 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.179 0.818 9.433 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.437 1.873 11.171 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.220 1.546 10.607 1.00 0.00 C ATOM 0 H PHE A 22 -4.984 -2.116 7.733 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.460 -1.194 10.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.747 0.401 7.639 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.660 0.989 9.014 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.317 -0.145 7.906 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.559 1.734 11.004 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.228 0.559 8.991 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.472 2.440 12.090 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.302 1.858 11.082 1.00 0.00 H new ATOM 284 N ILE A 23 -8.669 -0.936 8.768 1.00 0.00 N ATOM 285 CA ILE A 23 -9.959 -1.204 8.144 1.00 0.00 C ATOM 286 C ILE A 23 -10.154 -0.350 6.896 1.00 0.00 C ATOM 287 O ILE A 23 -10.613 -0.839 5.864 1.00 0.00 O ATOM 288 CB ILE A 23 -11.121 -0.941 9.120 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.455 -1.314 8.471 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.127 0.517 9.556 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.552 -1.608 9.470 1.00 0.00 C ATOM 0 H ILE A 23 -8.709 -0.300 9.564 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.962 -2.257 7.864 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.982 -1.564 10.004 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.775 -0.499 7.822 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.309 -2.188 7.836 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.954 0.687 10.245 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.186 0.752 10.053 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.246 1.158 8.682 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.469 -1.865 8.939 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.253 -2.443 10.103 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.726 -0.728 10.089 1.00 0.00 H new ATOM 303 N GLN A 24 -9.801 0.927 6.999 1.00 0.00 N ATOM 304 CA GLN A 24 -9.937 1.849 5.877 1.00 0.00 C ATOM 305 C GLN A 24 -8.569 2.279 5.358 1.00 0.00 C ATOM 306 O GLN A 24 -7.621 2.432 6.128 1.00 0.00 O ATOM 307 CB GLN A 24 -10.747 3.078 6.295 1.00 0.00 C ATOM 308 CG GLN A 24 -12.249 2.844 6.299 1.00 0.00 C ATOM 309 CD GLN A 24 -12.801 2.578 4.912 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.296 3.102 3.919 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.845 1.761 4.837 1.00 0.00 N ATOM 0 H GLN A 24 -9.419 1.347 7.847 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.463 1.332 5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.433 3.388 7.292 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.518 3.901 5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.479 1.998 6.946 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.748 3.715 6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.232 1.349 5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.260 1.546 3.930 1.00 0.00 H new ATOM 320 N LYS A 25 -8.474 2.473 4.047 1.00 0.00 N ATOM 321 CA LYS A 25 -7.223 2.887 3.423 1.00 0.00 C ATOM 322 C LYS A 25 -6.742 4.216 3.996 1.00 0.00 C ATOM 323 O LYS A 25 -5.571 4.366 4.343 1.00 0.00 O ATOM 324 CB LYS A 25 -7.400 3.008 1.908 1.00 0.00 C ATOM 325 CG LYS A 25 -6.104 3.272 1.163 1.00 0.00 C ATOM 326 CD LYS A 25 -6.179 2.790 -0.276 1.00 0.00 C ATOM 327 CE LYS A 25 -4.933 3.175 -1.059 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.818 2.409 -2.331 1.00 0.00 N ATOM 0 H LYS A 25 -9.249 2.350 3.396 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.472 2.126 3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.847 2.089 1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.102 3.815 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.885 4.340 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.282 2.771 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.300 1.707 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.059 3.216 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.958 4.242 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.049 2.996 -0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.956 2.700 -2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.769 1.392 -2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.649 2.599 -2.927 1.00 0.00 H new ATOM 342 N SER A 26 -7.655 5.178 4.095 1.00 0.00 N ATOM 343 CA SER A 26 -7.323 6.495 4.625 1.00 0.00 C ATOM 344 C SER A 26 -6.625 6.377 5.976 1.00 0.00 C ATOM 345 O SER A 26 -5.588 6.999 6.210 1.00 0.00 O ATOM 346 CB SER A 26 -8.587 7.346 4.763 1.00 0.00 C ATOM 347 OG SER A 26 -8.287 8.727 4.655 1.00 0.00 O ATOM 0 H SER A 26 -8.630 5.069 3.815 1.00 0.00 H new ATOM 0 HA SER A 26 -6.642 6.980 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.304 7.065 3.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.059 7.148 5.725 1.00 0.00 H new ATOM 0 HG SER A 26 -9.112 9.249 4.745 1.00 0.00 H new ATOM 353 N THR A 27 -7.202 5.574 6.865 1.00 0.00 N ATOM 354 CA THR A 27 -6.638 5.374 8.194 1.00 0.00 C ATOM 355 C THR A 27 -5.185 4.919 8.112 1.00 0.00 C ATOM 356 O THR A 27 -4.335 5.381 8.875 1.00 0.00 O ATOM 357 CB THR A 27 -7.444 4.336 8.996 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.767 4.826 9.241 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.761 4.023 10.319 1.00 0.00 C ATOM 0 H THR A 27 -8.060 5.052 6.688 1.00 0.00 H new ATOM 0 HA THR A 27 -6.687 6.335 8.706 1.00 0.00 H new ATOM 0 HB THR A 27 -7.499 3.420 8.408 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.274 4.159 9.750 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.350 3.287 10.867 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.765 3.622 10.129 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.678 4.935 10.910 1.00 0.00 H new ATOM 367 N LEU A 28 -4.906 4.012 7.182 1.00 0.00 N ATOM 368 CA LEU A 28 -3.554 3.495 7.000 1.00 0.00 C ATOM 369 C LEU A 28 -2.599 4.605 6.571 1.00 0.00 C ATOM 370 O LEU A 28 -1.490 4.718 7.091 1.00 0.00 O ATOM 371 CB LEU A 28 -3.552 2.374 5.959 1.00 0.00 C ATOM 372 CG LEU A 28 -2.256 2.197 5.166 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.132 1.731 6.077 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.461 1.214 4.022 1.00 0.00 C ATOM 0 H LEU A 28 -5.597 3.620 6.543 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.212 3.097 7.955 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.776 1.435 6.465 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.363 2.558 5.255 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.976 3.162 4.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.218 1.611 5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.968 2.471 6.861 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.402 0.777 6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.529 1.100 3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.765 0.247 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.236 1.590 3.354 1.00 0.00 H new ATOM 386 N SER A 29 -3.040 5.423 5.620 1.00 0.00 N ATOM 387 CA SER A 29 -2.225 6.523 5.120 1.00 0.00 C ATOM 388 C SER A 29 -1.734 7.401 6.267 1.00 0.00 C ATOM 389 O SER A 29 -0.593 7.861 6.266 1.00 0.00 O ATOM 390 CB SER A 29 -3.023 7.366 4.124 1.00 0.00 C ATOM 391 OG SER A 29 -2.173 8.230 3.390 1.00 0.00 O ATOM 0 H SER A 29 -3.957 5.344 5.181 1.00 0.00 H new ATOM 0 HA SER A 29 -1.358 6.098 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.561 6.712 3.438 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.771 7.953 4.657 1.00 0.00 H new ATOM 0 HG SER A 29 -2.707 8.757 2.759 1.00 0.00 H new ATOM 397 N MET A 30 -2.605 7.628 7.245 1.00 0.00 N ATOM 398 CA MET A 30 -2.261 8.449 8.399 1.00 0.00 C ATOM 399 C MET A 30 -1.133 7.811 9.204 1.00 0.00 C ATOM 400 O MET A 30 -0.390 8.499 9.905 1.00 0.00 O ATOM 401 CB MET A 30 -3.487 8.653 9.291 1.00 0.00 C ATOM 402 CG MET A 30 -4.720 9.117 8.533 1.00 0.00 C ATOM 403 SD MET A 30 -4.571 10.812 7.936 1.00 0.00 S ATOM 404 CE MET A 30 -5.958 11.586 8.764 1.00 0.00 C ATOM 0 H MET A 30 -3.554 7.255 7.261 1.00 0.00 H new ATOM 0 HA MET A 30 -1.920 9.418 8.035 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.715 7.717 9.801 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.247 9.386 10.062 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.893 8.452 7.687 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.592 9.040 9.183 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.000 12.641 8.494 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.883 11.096 8.459 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.836 11.492 9.843 1.00 0.00 H new ATOM 414 N HIS A 31 -1.009 6.492 9.098 1.00 0.00 N ATOM 415 CA HIS A 31 0.029 5.761 9.815 1.00 0.00 C ATOM 416 C HIS A 31 1.309 5.684 8.989 1.00 0.00 C ATOM 417 O HIS A 31 2.397 5.975 9.485 1.00 0.00 O ATOM 418 CB HIS A 31 -0.455 4.352 10.160 1.00 0.00 C ATOM 419 CG HIS A 31 0.655 3.357 10.309 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.198 3.013 11.529 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.322 2.630 9.383 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.153 2.118 11.346 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.248 1.869 10.052 1.00 0.00 N ATOM 0 H HIS A 31 -1.615 5.907 8.522 1.00 0.00 H new ATOM 0 HA HIS A 31 0.245 6.299 10.738 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.025 4.390 11.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.136 4.010 9.381 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.908 3.390 12.431 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.157 2.646 8.316 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.754 1.667 12.122 1.00 0.00 H new ATOM 431 N GLN A 32 1.170 5.290 7.727 1.00 0.00 N ATOM 432 CA GLN A 32 2.317 5.174 6.833 1.00 0.00 C ATOM 433 C GLN A 32 3.228 6.390 6.955 1.00 0.00 C ATOM 434 O GLN A 32 4.409 6.330 6.614 1.00 0.00 O ATOM 435 CB GLN A 32 1.847 5.016 5.386 1.00 0.00 C ATOM 436 CG GLN A 32 1.643 3.569 4.967 1.00 0.00 C ATOM 437 CD GLN A 32 1.546 3.405 3.463 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.550 3.186 2.785 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.333 3.510 2.933 1.00 0.00 N ATOM 0 H GLN A 32 0.276 5.046 7.301 1.00 0.00 H new ATOM 0 HA GLN A 32 2.884 4.289 7.122 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.911 5.559 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.578 5.478 4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.470 2.966 5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.734 3.185 5.430 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.472 3.692 3.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.206 3.408 1.926 1.00 0.00 H new ATOM 448 N ARG A 33 2.671 7.494 7.444 1.00 0.00 N ATOM 449 CA ARG A 33 3.433 8.726 7.609 1.00 0.00 C ATOM 450 C ARG A 33 4.693 8.479 8.433 1.00 0.00 C ATOM 451 O ARG A 33 5.773 8.965 8.095 1.00 0.00 O ATOM 452 CB ARG A 33 2.572 9.797 8.282 1.00 0.00 C ATOM 453 CG ARG A 33 2.398 9.587 9.777 1.00 0.00 C ATOM 454 CD ARG A 33 1.632 10.735 10.415 1.00 0.00 C ATOM 455 NE ARG A 33 2.368 11.994 10.337 1.00 0.00 N ATOM 456 CZ ARG A 33 1.791 13.189 10.418 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.479 13.285 10.578 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.528 14.289 10.338 1.00 0.00 N ATOM 0 H ARG A 33 1.695 7.560 7.733 1.00 0.00 H new ATOM 0 HA ARG A 33 3.729 9.076 6.620 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.023 10.774 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.590 9.812 7.809 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.868 8.651 9.955 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.376 9.494 10.249 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.668 10.847 9.919 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.428 10.499 11.459 1.00 0.00 H new ATOM 0 HE ARG A 33 3.380 11.954 10.214 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.090 12.441 10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.039 14.203 10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.538 14.218 10.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.085 15.206 10.400 1.00 0.00 H new ATOM 472 N ILE A 34 4.547 7.721 9.514 1.00 0.00 N ATOM 473 CA ILE A 34 5.674 7.409 10.386 1.00 0.00 C ATOM 474 C ILE A 34 6.876 6.930 9.580 1.00 0.00 C ATOM 475 O ILE A 34 8.020 7.055 10.017 1.00 0.00 O ATOM 476 CB ILE A 34 5.302 6.332 11.422 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.141 4.972 10.741 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.026 6.719 12.154 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.114 3.811 11.710 1.00 0.00 C ATOM 0 H ILE A 34 3.660 7.311 9.808 1.00 0.00 H new ATOM 0 HA ILE A 34 5.934 8.330 10.908 1.00 0.00 H new ATOM 0 HB ILE A 34 6.108 6.258 12.152 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.218 4.972 10.161 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.960 4.828 10.037 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.776 5.948 12.883 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.175 7.669 12.668 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.211 6.818 11.437 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.997 2.879 11.158 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.047 3.785 12.273 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.278 3.931 12.399 1.00 0.00 H new ATOM 491 N HIS A 35 6.609 6.381 8.399 1.00 0.00 N ATOM 492 CA HIS A 35 7.670 5.885 7.529 1.00 0.00 C ATOM 493 C HIS A 35 8.200 6.998 6.630 1.00 0.00 C ATOM 494 O HIS A 35 9.408 7.116 6.419 1.00 0.00 O ATOM 495 CB HIS A 35 7.158 4.724 6.676 1.00 0.00 C ATOM 496 CG HIS A 35 6.622 3.580 7.481 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.357 2.935 8.453 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.416 2.967 7.454 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.626 1.974 8.989 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.444 1.972 8.400 1.00 0.00 N ATOM 0 H HIS A 35 5.668 6.268 8.023 1.00 0.00 H new ATOM 0 HA HIS A 35 8.486 5.531 8.158 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.374 5.089 6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.969 4.364 6.043 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.315 3.164 8.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.586 3.214 6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.941 1.304 9.775 1.00 0.00 H new ATOM 508 N ARG A 36 7.290 7.810 6.102 1.00 0.00 N ATOM 509 CA ARG A 36 7.667 8.911 5.224 1.00 0.00 C ATOM 510 C ARG A 36 7.429 10.255 5.906 1.00 0.00 C ATOM 511 O ARG A 36 7.066 11.236 5.257 1.00 0.00 O ATOM 512 CB ARG A 36 6.875 8.843 3.917 1.00 0.00 C ATOM 513 CG ARG A 36 5.369 8.883 4.114 1.00 0.00 C ATOM 514 CD ARG A 36 4.843 10.310 4.097 1.00 0.00 C ATOM 515 NE ARG A 36 3.444 10.373 3.680 1.00 0.00 N ATOM 516 CZ ARG A 36 2.884 11.454 3.149 1.00 0.00 C ATOM 517 NH1 ARG A 36 3.599 12.556 2.971 1.00 0.00 N ATOM 518 NH2 ARG A 36 1.605 11.433 2.795 1.00 0.00 N ATOM 0 H ARG A 36 6.287 7.726 6.267 1.00 0.00 H new ATOM 0 HA ARG A 36 8.730 8.818 5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.172 9.675 3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.140 7.927 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.883 8.305 3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.112 8.411 5.062 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.945 10.746 5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.450 10.912 3.421 1.00 0.00 H new ATOM 0 HE ARG A 36 2.866 9.542 3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.582 12.575 3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.166 13.385 2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.052 10.587 2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.175 12.263 2.387 1.00 0.00 H new ATOM 532 N GLY A 37 7.636 10.293 7.218 1.00 0.00 N ATOM 533 CA GLY A 37 7.439 11.521 7.966 1.00 0.00 C ATOM 534 C GLY A 37 8.644 12.438 7.903 1.00 0.00 C ATOM 535 O GLY A 37 9.187 12.687 6.827 1.00 0.00 O ATOM 0 H GLY A 37 7.937 9.495 7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.567 12.045 7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.225 11.278 9.007 1.00 0.00 H new ATOM 539 N GLU A 38 9.062 12.943 9.060 1.00 0.00 N ATOM 540 CA GLU A 38 10.210 13.840 9.130 1.00 0.00 C ATOM 541 C GLU A 38 11.476 13.075 9.506 1.00 0.00 C ATOM 542 O GLU A 38 11.689 12.739 10.671 1.00 0.00 O ATOM 543 CB GLU A 38 9.953 14.954 10.148 1.00 0.00 C ATOM 544 CG GLU A 38 11.039 16.015 10.175 1.00 0.00 C ATOM 545 CD GLU A 38 11.348 16.570 8.798 1.00 0.00 C ATOM 546 OE1 GLU A 38 10.412 16.681 7.979 1.00 0.00 O ATOM 547 OE2 GLU A 38 12.526 16.893 8.539 1.00 0.00 O ATOM 0 H GLU A 38 8.624 12.747 9.960 1.00 0.00 H new ATOM 0 HA GLU A 38 10.353 14.283 8.145 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.998 15.429 9.921 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.862 14.514 11.141 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.729 16.830 10.830 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.947 15.589 10.603 1.00 0.00 H new ATOM 554 N LYS A 39 12.313 12.803 8.510 1.00 0.00 N ATOM 555 CA LYS A 39 13.559 12.079 8.734 1.00 0.00 C ATOM 556 C LYS A 39 14.758 13.017 8.636 1.00 0.00 C ATOM 557 O LYS A 39 14.787 13.944 7.827 1.00 0.00 O ATOM 558 CB LYS A 39 13.702 10.944 7.718 1.00 0.00 C ATOM 559 CG LYS A 39 12.829 9.739 8.025 1.00 0.00 C ATOM 560 CD LYS A 39 13.436 8.875 9.118 1.00 0.00 C ATOM 561 CE LYS A 39 12.492 7.757 9.533 1.00 0.00 C ATOM 562 NZ LYS A 39 11.214 8.286 10.086 1.00 0.00 N ATOM 0 H LYS A 39 12.151 13.073 7.540 1.00 0.00 H new ATOM 0 HA LYS A 39 13.530 11.658 9.739 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.451 11.321 6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.744 10.628 7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.839 10.075 8.333 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.697 9.144 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.375 8.448 8.766 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.672 9.494 9.984 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.280 7.123 8.672 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.979 7.129 10.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.743 7.544 10.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.412 9.104 10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.593 8.580 9.305 1.00 0.00 H new ATOM 576 N PRO A 40 15.772 12.771 9.479 1.00 0.00 N ATOM 577 CA PRO A 40 16.993 13.581 9.505 1.00 0.00 C ATOM 578 C PRO A 40 17.850 13.379 8.260 1.00 0.00 C ATOM 579 O PRO A 40 17.561 12.518 7.429 1.00 0.00 O ATOM 580 CB PRO A 40 17.729 13.074 10.748 1.00 0.00 C ATOM 581 CG PRO A 40 17.234 11.682 10.940 1.00 0.00 C ATOM 582 CD PRO A 40 15.805 11.683 10.471 1.00 0.00 C ATOM 0 HA PRO A 40 16.773 14.648 9.528 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.809 13.094 10.604 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.512 13.695 11.617 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.832 10.973 10.368 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.301 11.385 11.986 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.527 10.727 10.028 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.113 11.867 11.292 1.00 0.00 H new ATOM 590 N SER A 41 18.905 14.178 8.137 1.00 0.00 N ATOM 591 CA SER A 41 19.802 14.089 6.991 1.00 0.00 C ATOM 592 C SER A 41 19.991 12.637 6.560 1.00 0.00 C ATOM 593 O SER A 41 20.268 11.765 7.382 1.00 0.00 O ATOM 594 CB SER A 41 21.158 14.713 7.327 1.00 0.00 C ATOM 595 OG SER A 41 21.684 14.173 8.527 1.00 0.00 O ATOM 0 H SER A 41 19.160 14.894 8.817 1.00 0.00 H new ATOM 0 HA SER A 41 19.351 14.640 6.165 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.856 14.537 6.508 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.050 15.793 7.427 1.00 0.00 H new ATOM 0 HG SER A 41 21.313 13.278 8.673 1.00 0.00 H new ATOM 601 N GLY A 42 19.838 12.387 5.263 1.00 0.00 N ATOM 602 CA GLY A 42 19.995 11.040 4.745 1.00 0.00 C ATOM 603 C GLY A 42 20.327 11.024 3.266 1.00 0.00 C ATOM 604 O GLY A 42 19.460 10.823 2.415 1.00 0.00 O ATOM 0 H GLY A 42 19.608 13.092 4.563 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.785 10.531 5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.076 10.479 4.914 1.00 0.00 H new ATOM 608 N PRO A 43 21.611 11.240 2.942 1.00 0.00 N ATOM 609 CA PRO A 43 22.085 11.255 1.555 1.00 0.00 C ATOM 610 C PRO A 43 22.055 9.870 0.917 1.00 0.00 C ATOM 611 O PRO A 43 22.469 9.695 -0.229 1.00 0.00 O ATOM 612 CB PRO A 43 23.526 11.756 1.678 1.00 0.00 C ATOM 613 CG PRO A 43 23.939 11.386 3.061 1.00 0.00 C ATOM 614 CD PRO A 43 22.698 11.486 3.904 1.00 0.00 C ATOM 0 HA PRO A 43 21.457 11.876 0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.172 11.290 0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.585 12.833 1.522 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.349 10.377 3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.716 12.056 3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.698 10.749 4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.607 12.467 4.371 1.00 0.00 H new ATOM 622 N SER A 44 21.563 8.889 1.666 1.00 0.00 N ATOM 623 CA SER A 44 21.482 7.519 1.174 1.00 0.00 C ATOM 624 C SER A 44 22.864 6.874 1.134 1.00 0.00 C ATOM 625 O SER A 44 23.233 6.232 0.151 1.00 0.00 O ATOM 626 CB SER A 44 20.853 7.491 -0.220 1.00 0.00 C ATOM 627 OG SER A 44 19.728 8.349 -0.289 1.00 0.00 O ATOM 0 H SER A 44 21.214 9.017 2.616 1.00 0.00 H new ATOM 0 HA SER A 44 20.854 6.950 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.592 7.794 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.553 6.473 -0.467 1.00 0.00 H new ATOM 0 HG SER A 44 19.345 8.314 -1.190 1.00 0.00 H new ATOM 633 N SER A 45 23.623 7.049 2.211 1.00 0.00 N ATOM 634 CA SER A 45 24.966 6.488 2.299 1.00 0.00 C ATOM 635 C SER A 45 24.999 5.068 1.742 1.00 0.00 C ATOM 636 O SER A 45 24.118 4.258 2.023 1.00 0.00 O ATOM 637 CB SER A 45 25.448 6.489 3.751 1.00 0.00 C ATOM 638 OG SER A 45 26.850 6.294 3.823 1.00 0.00 O ATOM 0 H SER A 45 23.331 7.575 3.035 1.00 0.00 H new ATOM 0 HA SER A 45 25.633 7.110 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 45 25.184 7.435 4.224 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.939 5.702 4.307 1.00 0.00 H new ATOM 0 HG SER A 45 27.133 6.300 4.761 1.00 0.00 H new ATOM 644 N GLY A 46 26.025 4.774 0.948 1.00 0.00 N ATOM 645 CA GLY A 46 26.155 3.452 0.363 1.00 0.00 C ATOM 646 C GLY A 46 27.070 2.550 1.166 1.00 0.00 C ATOM 647 O GLY A 46 27.374 1.448 0.713 1.00 0.00 O ATOM 0 H GLY A 46 26.768 5.427 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.170 2.992 0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.540 3.544 -0.653 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.770 0.944 8.950 1.00 0.00 ZN