USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 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 Set 1.1: A 3 SER OG : rot -80:sc= 0.154 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.147 USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0527 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -61:sc= 0.201 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 12 HIS : no HE2:sc= -9.82! C(o=-9.8!,f=-14!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.1 USER MOD Single : A 20 LYS NZ :NH3+ -117:sc= -1.88! (180deg=-3.57!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00189) 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= -0.736 X(o=-0.74,f=-0.47) USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= -1.58 (180deg=-1.76) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -18:sc= 1.08 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.929 -22.265 24.477 1.00 0.00 N ATOM 2 CA GLY A 1 -7.491 -20.999 24.909 1.00 0.00 C ATOM 3 C GLY A 1 -7.519 -19.967 23.799 1.00 0.00 C ATOM 4 O GLY A 1 -6.768 -20.069 22.829 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.671 -22.994 24.483 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.549 -22.165 23.514 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.164 -22.544 25.124 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.505 -21.161 25.275 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.908 -20.613 25.745 1.00 0.00 H new ATOM 8 N SER A 2 -8.389 -18.972 23.940 1.00 0.00 N ATOM 9 CA SER A 2 -8.516 -17.921 22.937 1.00 0.00 C ATOM 10 C SER A 2 -8.169 -16.559 23.532 1.00 0.00 C ATOM 11 O SER A 2 -8.046 -16.413 24.748 1.00 0.00 O ATOM 12 CB SER A 2 -9.937 -17.895 22.371 1.00 0.00 C ATOM 13 OG SER A 2 -10.149 -18.974 21.477 1.00 0.00 O ATOM 0 H SER A 2 -9.016 -18.872 24.738 1.00 0.00 H new ATOM 0 HA SER A 2 -7.815 -18.136 22.130 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.658 -17.947 23.187 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.109 -16.951 21.854 1.00 0.00 H new ATOM 0 HG SER A 2 -11.065 -18.936 21.130 1.00 0.00 H new ATOM 19 N SER A 3 -8.013 -15.564 22.664 1.00 0.00 N ATOM 20 CA SER A 3 -7.676 -14.214 23.101 1.00 0.00 C ATOM 21 C SER A 3 -8.800 -13.239 22.766 1.00 0.00 C ATOM 22 O SER A 3 -9.298 -12.525 23.636 1.00 0.00 O ATOM 23 CB SER A 3 -6.373 -13.753 22.446 1.00 0.00 C ATOM 24 OG SER A 3 -5.942 -12.515 22.983 1.00 0.00 O ATOM 0 H SER A 3 -8.115 -15.667 21.654 1.00 0.00 H new ATOM 0 HA SER A 3 -7.543 -14.231 24.183 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.600 -14.507 22.596 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.518 -13.655 21.370 1.00 0.00 H new ATOM 0 HG SER A 3 -6.451 -11.785 22.572 1.00 0.00 H new ATOM 30 N GLY A 4 -9.194 -13.213 21.497 1.00 0.00 N ATOM 31 CA GLY A 4 -10.256 -12.322 21.067 1.00 0.00 C ATOM 32 C GLY A 4 -9.748 -10.934 20.733 1.00 0.00 C ATOM 33 O GLY A 4 -10.044 -10.398 19.665 1.00 0.00 O ATOM 0 H GLY A 4 -8.797 -13.793 20.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.749 -12.745 20.192 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.007 -12.251 21.853 1.00 0.00 H new ATOM 37 N SER A 5 -8.982 -10.349 21.648 1.00 0.00 N ATOM 38 CA SER A 5 -8.436 -9.012 21.447 1.00 0.00 C ATOM 39 C SER A 5 -7.680 -8.927 20.124 1.00 0.00 C ATOM 40 O SER A 5 -7.268 -9.944 19.565 1.00 0.00 O ATOM 41 CB SER A 5 -7.506 -8.638 22.603 1.00 0.00 C ATOM 42 OG SER A 5 -6.483 -9.605 22.768 1.00 0.00 O ATOM 0 H SER A 5 -8.725 -10.780 22.536 1.00 0.00 H new ATOM 0 HA SER A 5 -9.268 -8.308 21.417 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.060 -7.661 22.414 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.082 -8.553 23.524 1.00 0.00 H new ATOM 0 HG SER A 5 -5.901 -9.342 23.512 1.00 0.00 H new ATOM 48 N SER A 6 -7.502 -7.707 19.629 1.00 0.00 N ATOM 49 CA SER A 6 -6.800 -7.487 18.370 1.00 0.00 C ATOM 50 C SER A 6 -7.257 -8.486 17.311 1.00 0.00 C ATOM 51 O SER A 6 -6.440 -9.112 16.638 1.00 0.00 O ATOM 52 CB SER A 6 -5.288 -7.604 18.578 1.00 0.00 C ATOM 53 OG SER A 6 -4.580 -7.161 17.433 1.00 0.00 O ATOM 0 H SER A 6 -7.834 -6.855 20.081 1.00 0.00 H new ATOM 0 HA SER A 6 -7.036 -6.481 18.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.990 -7.014 19.445 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.026 -8.640 18.793 1.00 0.00 H new ATOM 0 HG SER A 6 -4.824 -7.715 16.663 1.00 0.00 H new ATOM 59 N GLY A 7 -8.572 -8.630 17.171 1.00 0.00 N ATOM 60 CA GLY A 7 -9.117 -9.554 16.193 1.00 0.00 C ATOM 61 C GLY A 7 -9.281 -8.921 14.826 1.00 0.00 C ATOM 62 O GLY A 7 -9.559 -7.726 14.715 1.00 0.00 O ATOM 0 H GLY A 7 -9.269 -8.124 17.717 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.461 -10.421 16.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.084 -9.917 16.540 1.00 0.00 H new ATOM 66 N THR A 8 -9.105 -9.722 13.780 1.00 0.00 N ATOM 67 CA THR A 8 -9.232 -9.233 12.413 1.00 0.00 C ATOM 68 C THR A 8 -9.237 -10.386 11.415 1.00 0.00 C ATOM 69 O THR A 8 -9.047 -11.543 11.787 1.00 0.00 O ATOM 70 CB THR A 8 -8.090 -8.264 12.054 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.363 -7.627 10.801 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.760 -8.999 11.977 1.00 0.00 C ATOM 0 H THR A 8 -8.874 -10.713 13.854 1.00 0.00 H new ATOM 0 HA THR A 8 -10.182 -8.701 12.355 1.00 0.00 H new ATOM 0 HB THR A 8 -8.024 -7.509 12.837 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.633 -7.011 10.581 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.969 -8.294 11.722 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.541 -9.457 12.942 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.816 -9.773 11.212 1.00 0.00 H new ATOM 80 N GLY A 9 -9.454 -10.061 10.144 1.00 0.00 N ATOM 81 CA GLY A 9 -9.478 -11.081 9.112 1.00 0.00 C ATOM 82 C GLY A 9 -8.166 -11.177 8.360 1.00 0.00 C ATOM 83 O GLY A 9 -7.098 -11.241 8.969 1.00 0.00 O ATOM 0 H GLY A 9 -9.613 -9.110 9.811 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.705 -12.046 9.565 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.281 -10.862 8.408 1.00 0.00 H new ATOM 87 N GLU A 10 -8.245 -11.188 7.033 1.00 0.00 N ATOM 88 CA GLU A 10 -7.053 -11.279 6.198 1.00 0.00 C ATOM 89 C GLU A 10 -7.056 -10.195 5.124 1.00 0.00 C ATOM 90 O GLU A 10 -6.112 -9.411 5.015 1.00 0.00 O ATOM 91 CB GLU A 10 -6.966 -12.659 5.544 1.00 0.00 C ATOM 92 CG GLU A 10 -7.044 -13.809 6.535 1.00 0.00 C ATOM 93 CD GLU A 10 -5.864 -13.839 7.487 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.728 -14.056 7.018 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.079 -13.646 8.702 1.00 0.00 O ATOM 0 H GLU A 10 -9.121 -11.135 6.514 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.182 -11.131 6.836 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.774 -12.760 4.819 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.030 -12.731 4.990 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.967 -13.727 7.109 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.090 -14.752 5.989 1.00 0.00 H new ATOM 102 N ARG A 11 -8.123 -10.156 4.334 1.00 0.00 N ATOM 103 CA ARG A 11 -8.250 -9.170 3.267 1.00 0.00 C ATOM 104 C ARG A 11 -8.500 -7.778 3.841 1.00 0.00 C ATOM 105 O ARG A 11 -9.614 -7.457 4.254 1.00 0.00 O ATOM 106 CB ARG A 11 -9.387 -9.555 2.319 1.00 0.00 C ATOM 107 CG ARG A 11 -9.417 -8.735 1.040 1.00 0.00 C ATOM 108 CD ARG A 11 -10.099 -9.491 -0.090 1.00 0.00 C ATOM 109 NE ARG A 11 -9.163 -10.340 -0.823 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.541 -11.275 -1.686 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.829 -11.481 -1.925 1.00 0.00 N ATOM 112 NH2 ARG A 11 -8.630 -12.008 -2.314 1.00 0.00 N ATOM 0 H ARG A 11 -8.913 -10.796 4.412 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.313 -9.152 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.293 -10.610 2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.338 -9.437 2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.942 -7.797 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.399 -8.480 0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.902 -10.105 0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.558 -8.780 -0.777 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.164 -10.207 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.533 -10.920 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.116 -12.200 -2.589 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.638 -11.853 -2.134 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.922 -12.726 -2.977 1.00 0.00 H new ATOM 126 N HIS A 12 -7.455 -6.956 3.863 1.00 0.00 N ATOM 127 CA HIS A 12 -7.562 -5.599 4.386 1.00 0.00 C ATOM 128 C HIS A 12 -6.320 -4.784 4.038 1.00 0.00 C ATOM 129 O HIS A 12 -5.281 -5.340 3.681 1.00 0.00 O ATOM 130 CB HIS A 12 -7.760 -5.628 5.902 1.00 0.00 C ATOM 131 CG HIS A 12 -6.639 -6.293 6.640 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.699 -7.597 7.083 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.424 -5.827 7.010 1.00 0.00 C ATOM 134 CE1 HIS A 12 -5.570 -7.904 7.695 1.00 0.00 C ATOM 135 NE2 HIS A 12 -4.779 -6.847 7.665 1.00 0.00 N ATOM 0 H HIS A 12 -6.526 -7.206 3.525 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.428 -5.125 3.924 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.868 -4.606 6.266 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.691 -6.147 6.129 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.492 -8.226 6.958 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.034 -4.837 6.825 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.334 -8.857 8.144 1.00 0.00 H new ATOM 143 N TYR A 13 -6.435 -3.465 4.145 1.00 0.00 N ATOM 144 CA TYR A 13 -5.322 -2.574 3.840 1.00 0.00 C ATOM 145 C TYR A 13 -4.209 -2.716 4.874 1.00 0.00 C ATOM 146 O TYR A 13 -4.319 -2.215 5.992 1.00 0.00 O ATOM 147 CB TYR A 13 -5.803 -1.122 3.789 1.00 0.00 C ATOM 148 CG TYR A 13 -6.690 -0.820 2.602 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.023 -1.210 2.588 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.194 -0.142 1.494 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.836 -0.936 1.505 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.000 0.137 0.408 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.320 -0.262 0.418 1.00 0.00 C ATOM 154 OH TYR A 13 -9.127 0.014 -0.662 1.00 0.00 O ATOM 0 H TYR A 13 -7.287 -2.989 4.441 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.924 -2.853 2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.347 -0.896 4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.936 -0.462 3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.431 -1.736 3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.161 0.172 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.870 -1.248 1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.599 0.665 -0.445 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.610 0.495 -1.342 1.00 0.00 H new ATOM 164 N GLU A 14 -3.139 -3.404 4.490 1.00 0.00 N ATOM 165 CA GLU A 14 -2.005 -3.613 5.384 1.00 0.00 C ATOM 166 C GLU A 14 -0.830 -2.723 4.989 1.00 0.00 C ATOM 167 O GLU A 14 -0.689 -2.340 3.828 1.00 0.00 O ATOM 168 CB GLU A 14 -1.576 -5.082 5.364 1.00 0.00 C ATOM 169 CG GLU A 14 -2.353 -5.956 6.335 1.00 0.00 C ATOM 170 CD GLU A 14 -1.688 -7.298 6.572 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.805 -7.376 7.451 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.051 -8.270 5.877 1.00 0.00 O ATOM 0 H GLU A 14 -3.033 -3.826 3.567 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.317 -3.347 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.701 -5.475 4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.514 -5.145 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.457 -5.433 7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.359 -6.117 5.948 1.00 0.00 H new ATOM 179 N CYS A 15 0.011 -2.398 5.965 1.00 0.00 N ATOM 180 CA CYS A 15 1.174 -1.553 5.722 1.00 0.00 C ATOM 181 C CYS A 15 2.364 -2.386 5.255 1.00 0.00 C ATOM 182 O CYS A 15 2.845 -3.259 5.976 1.00 0.00 O ATOM 183 CB CYS A 15 1.544 -0.782 6.991 1.00 0.00 C ATOM 184 SG CYS A 15 2.594 0.677 6.696 1.00 0.00 S ATOM 0 H CYS A 15 -0.091 -2.707 6.932 1.00 0.00 H new ATOM 0 HA CYS A 15 0.918 -0.844 4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.629 -0.463 7.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.060 -1.456 7.675 1.00 0.00 H new ATOM 189 N SER A 16 2.833 -2.109 4.043 1.00 0.00 N ATOM 190 CA SER A 16 3.965 -2.834 3.476 1.00 0.00 C ATOM 191 C SER A 16 5.286 -2.228 3.940 1.00 0.00 C ATOM 192 O SER A 16 6.325 -2.426 3.311 1.00 0.00 O ATOM 193 CB SER A 16 3.892 -2.822 1.948 1.00 0.00 C ATOM 194 OG SER A 16 4.668 -3.870 1.393 1.00 0.00 O ATOM 0 H SER A 16 2.447 -1.388 3.434 1.00 0.00 H new ATOM 0 HA SER A 16 3.917 -3.865 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.855 -2.925 1.629 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.247 -1.863 1.571 1.00 0.00 H new ATOM 0 HG SER A 16 5.571 -3.844 1.772 1.00 0.00 H new ATOM 200 N GLU A 17 5.236 -1.488 5.043 1.00 0.00 N ATOM 201 CA GLU A 17 6.428 -0.852 5.590 1.00 0.00 C ATOM 202 C GLU A 17 6.821 -1.486 6.922 1.00 0.00 C ATOM 203 O GLU A 17 8.001 -1.717 7.189 1.00 0.00 O ATOM 204 CB GLU A 17 6.193 0.648 5.777 1.00 0.00 C ATOM 205 CG GLU A 17 5.741 1.356 4.510 1.00 0.00 C ATOM 206 CD GLU A 17 6.903 1.820 3.655 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.911 1.086 3.577 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.806 2.915 3.064 1.00 0.00 O ATOM 0 H GLU A 17 4.383 -1.314 5.575 1.00 0.00 H new ATOM 0 HA GLU A 17 7.244 -0.999 4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.442 0.796 6.553 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.114 1.110 6.132 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.112 0.683 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.126 2.215 4.778 1.00 0.00 H new ATOM 215 N CYS A 18 5.824 -1.765 7.754 1.00 0.00 N ATOM 216 CA CYS A 18 6.062 -2.371 9.059 1.00 0.00 C ATOM 217 C CYS A 18 5.333 -3.706 9.180 1.00 0.00 C ATOM 218 O CYS A 18 5.889 -4.686 9.674 1.00 0.00 O ATOM 219 CB CYS A 18 5.609 -1.426 10.174 1.00 0.00 C ATOM 220 SG CYS A 18 3.868 -0.907 10.046 1.00 0.00 S ATOM 0 H CYS A 18 4.842 -1.581 7.548 1.00 0.00 H new ATOM 0 HA CYS A 18 7.132 -2.552 9.158 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.761 -1.916 11.136 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.243 -0.539 10.164 1.00 0.00 H new ATOM 225 N GLY A 19 4.084 -3.735 8.725 1.00 0.00 N ATOM 226 CA GLY A 19 3.299 -4.954 8.791 1.00 0.00 C ATOM 227 C GLY A 19 2.016 -4.775 9.578 1.00 0.00 C ATOM 228 O GLY A 19 1.524 -5.716 10.200 1.00 0.00 O ATOM 0 H GLY A 19 3.602 -2.937 8.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.059 -5.283 7.780 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.896 -5.743 9.249 1.00 0.00 H new ATOM 232 N LYS A 20 1.473 -3.563 9.553 1.00 0.00 N ATOM 233 CA LYS A 20 0.239 -3.262 10.269 1.00 0.00 C ATOM 234 C LYS A 20 -0.981 -3.636 9.434 1.00 0.00 C ATOM 235 O LYS A 20 -0.851 -4.189 8.342 1.00 0.00 O ATOM 236 CB LYS A 20 0.185 -1.776 10.632 1.00 0.00 C ATOM 237 CG LYS A 20 1.207 -1.368 11.679 1.00 0.00 C ATOM 238 CD LYS A 20 0.647 -1.497 13.086 1.00 0.00 C ATOM 239 CE LYS A 20 0.418 -2.952 13.464 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.952 -3.410 13.100 1.00 0.00 N ATOM 0 H LYS A 20 1.868 -2.772 9.044 1.00 0.00 H new ATOM 0 HA LYS A 20 0.226 -3.855 11.184 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.345 -1.184 9.731 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.813 -1.536 10.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.097 -1.990 11.582 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.518 -0.338 11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.336 -1.040 13.796 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.293 -0.950 13.156 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.156 -3.578 12.962 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.570 -3.077 14.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.471 -3.671 13.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.456 -2.643 12.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.886 -4.236 12.472 1.00 0.00 H new ATOM 254 N ALA A 21 -2.165 -3.331 9.954 1.00 0.00 N ATOM 255 CA ALA A 21 -3.408 -3.632 9.254 1.00 0.00 C ATOM 256 C ALA A 21 -4.493 -2.619 9.601 1.00 0.00 C ATOM 257 O ALA A 21 -4.711 -2.304 10.771 1.00 0.00 O ATOM 258 CB ALA A 21 -3.872 -5.042 9.587 1.00 0.00 C ATOM 0 H ALA A 21 -2.290 -2.875 10.858 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.218 -3.567 8.183 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.801 -5.254 9.058 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.109 -5.758 9.281 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.039 -5.126 10.661 1.00 0.00 H new ATOM 264 N PHE A 22 -5.171 -2.111 8.577 1.00 0.00 N ATOM 265 CA PHE A 22 -6.234 -1.132 8.774 1.00 0.00 C ATOM 266 C PHE A 22 -7.428 -1.437 7.875 1.00 0.00 C ATOM 267 O PHE A 22 -7.268 -1.735 6.691 1.00 0.00 O ATOM 268 CB PHE A 22 -5.715 0.279 8.490 1.00 0.00 C ATOM 269 CG PHE A 22 -4.371 0.558 9.101 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.207 0.194 8.443 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.272 1.185 10.333 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.970 0.449 9.003 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.037 1.442 10.898 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.885 1.075 10.232 1.00 0.00 C ATOM 0 H PHE A 22 -5.003 -2.361 7.602 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.560 -1.190 9.813 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.652 0.424 7.412 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.435 1.005 8.868 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.267 -0.294 7.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.170 1.476 10.858 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.070 0.159 8.481 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.973 1.929 11.860 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.919 1.277 10.671 1.00 0.00 H new ATOM 284 N ILE A 23 -8.626 -1.361 8.447 1.00 0.00 N ATOM 285 CA ILE A 23 -9.847 -1.628 7.698 1.00 0.00 C ATOM 286 C ILE A 23 -10.114 -0.532 6.672 1.00 0.00 C ATOM 287 O ILE A 23 -10.785 -0.761 5.666 1.00 0.00 O ATOM 288 CB ILE A 23 -11.065 -1.750 8.632 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.321 -2.092 7.828 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.265 -0.459 9.412 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.512 -2.449 8.689 1.00 0.00 C ATOM 0 H ILE A 23 -8.776 -1.117 9.426 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.699 -2.577 7.182 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.880 -2.557 9.342 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.581 -1.242 7.197 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.101 -2.927 7.163 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.130 -0.560 10.068 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.377 -0.254 10.011 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.431 0.364 8.717 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.366 -2.680 8.052 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.271 -3.318 9.301 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.759 -1.607 9.336 1.00 0.00 H new ATOM 303 N GLN A 24 -9.584 0.658 6.935 1.00 0.00 N ATOM 304 CA GLN A 24 -9.765 1.790 6.033 1.00 0.00 C ATOM 305 C GLN A 24 -8.422 2.283 5.503 1.00 0.00 C ATOM 306 O GLN A 24 -7.446 2.379 6.247 1.00 0.00 O ATOM 307 CB GLN A 24 -10.493 2.929 6.750 1.00 0.00 C ATOM 308 CG GLN A 24 -12.003 2.760 6.782 1.00 0.00 C ATOM 309 CD GLN A 24 -12.700 3.880 7.529 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.240 4.318 8.584 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.816 4.350 6.985 1.00 0.00 N ATOM 0 H GLN A 24 -9.026 0.864 7.764 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.369 1.457 5.189 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.122 3.000 7.772 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.251 3.871 6.257 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.382 2.719 5.761 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.248 1.807 7.252 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.161 3.957 6.109 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.328 5.104 7.443 1.00 0.00 H new ATOM 320 N LYS A 25 -8.380 2.594 4.212 1.00 0.00 N ATOM 321 CA LYS A 25 -7.158 3.079 3.581 1.00 0.00 C ATOM 322 C LYS A 25 -6.772 4.450 4.124 1.00 0.00 C ATOM 323 O LYS A 25 -5.599 4.717 4.384 1.00 0.00 O ATOM 324 CB LYS A 25 -7.339 3.153 2.063 1.00 0.00 C ATOM 325 CG LYS A 25 -6.237 3.922 1.356 1.00 0.00 C ATOM 326 CD LYS A 25 -4.981 3.081 1.201 1.00 0.00 C ATOM 327 CE LYS A 25 -3.988 3.733 0.251 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.380 3.548 -1.174 1.00 0.00 N ATOM 0 H LYS A 25 -9.179 2.519 3.582 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.356 2.378 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.380 2.141 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.298 3.623 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.587 4.240 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.004 4.826 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.514 2.939 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.248 2.092 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.918 4.798 0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.997 3.308 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.661 3.977 -1.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.455 2.532 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.299 4.005 -1.344 1.00 0.00 H new ATOM 342 N SER A 26 -7.766 5.316 4.296 1.00 0.00 N ATOM 343 CA SER A 26 -7.529 6.661 4.807 1.00 0.00 C ATOM 344 C SER A 26 -6.808 6.612 6.151 1.00 0.00 C ATOM 345 O SER A 26 -5.860 7.361 6.388 1.00 0.00 O ATOM 346 CB SER A 26 -8.852 7.414 4.952 1.00 0.00 C ATOM 347 OG SER A 26 -9.468 7.611 3.691 1.00 0.00 O ATOM 0 H SER A 26 -8.743 5.110 4.089 1.00 0.00 H new ATOM 0 HA SER A 26 -6.895 7.188 4.094 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.523 6.855 5.604 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.675 8.378 5.428 1.00 0.00 H new ATOM 0 HG SER A 26 -10.313 8.093 3.811 1.00 0.00 H new ATOM 353 N THR A 27 -7.266 5.724 7.028 1.00 0.00 N ATOM 354 CA THR A 27 -6.667 5.577 8.349 1.00 0.00 C ATOM 355 C THR A 27 -5.218 5.116 8.248 1.00 0.00 C ATOM 356 O THR A 27 -4.354 5.579 8.994 1.00 0.00 O ATOM 357 CB THR A 27 -7.454 4.575 9.214 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.739 5.114 9.542 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.694 4.248 10.491 1.00 0.00 C ATOM 0 H THR A 27 -8.049 5.096 6.847 1.00 0.00 H new ATOM 0 HA THR A 27 -6.700 6.558 8.822 1.00 0.00 H new ATOM 0 HB THR A 27 -7.582 3.657 8.641 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.234 4.470 10.091 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.270 3.539 11.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.729 3.810 10.238 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.539 5.161 11.066 1.00 0.00 H new ATOM 367 N LEU A 28 -4.957 4.201 7.320 1.00 0.00 N ATOM 368 CA LEU A 28 -3.610 3.677 7.120 1.00 0.00 C ATOM 369 C LEU A 28 -2.664 4.774 6.641 1.00 0.00 C ATOM 370 O LEU A 28 -1.546 4.903 7.138 1.00 0.00 O ATOM 371 CB LEU A 28 -3.633 2.530 6.108 1.00 0.00 C ATOM 372 CG LEU A 28 -2.347 2.314 5.309 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.230 1.826 6.218 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.584 1.328 4.175 1.00 0.00 C ATOM 0 H LEU A 28 -5.660 3.807 6.695 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.247 3.302 8.077 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.866 1.607 6.640 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.448 2.708 5.406 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.045 3.268 4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.323 1.678 5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.043 2.567 6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.522 0.883 6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.659 1.186 3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.910 0.373 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.353 1.718 3.509 1.00 0.00 H new ATOM 386 N SER A 29 -3.122 5.563 5.674 1.00 0.00 N ATOM 387 CA SER A 29 -2.317 6.648 5.127 1.00 0.00 C ATOM 388 C SER A 29 -1.781 7.543 6.242 1.00 0.00 C ATOM 389 O SER A 29 -0.639 7.997 6.193 1.00 0.00 O ATOM 390 CB SER A 29 -3.143 7.479 4.143 1.00 0.00 C ATOM 391 OG SER A 29 -2.492 8.700 3.835 1.00 0.00 O ATOM 0 H SER A 29 -4.047 5.471 5.253 1.00 0.00 H new ATOM 0 HA SER A 29 -1.471 6.209 4.599 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.306 6.909 3.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.125 7.684 4.570 1.00 0.00 H new ATOM 0 HG SER A 29 -3.039 9.212 3.203 1.00 0.00 H new ATOM 397 N MET A 30 -2.617 7.791 7.245 1.00 0.00 N ATOM 398 CA MET A 30 -2.228 8.630 8.373 1.00 0.00 C ATOM 399 C MET A 30 -1.104 7.979 9.172 1.00 0.00 C ATOM 400 O MET A 30 -0.348 8.660 9.866 1.00 0.00 O ATOM 401 CB MET A 30 -3.431 8.891 9.280 1.00 0.00 C ATOM 402 CG MET A 30 -4.669 9.357 8.531 1.00 0.00 C ATOM 403 SD MET A 30 -4.746 11.151 8.366 1.00 0.00 S ATOM 404 CE MET A 30 -5.521 11.310 6.759 1.00 0.00 C ATOM 0 H MET A 30 -3.567 7.424 7.300 1.00 0.00 H new ATOM 0 HA MET A 30 -1.866 9.580 7.980 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.669 7.978 9.825 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.160 9.643 10.021 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.681 8.904 7.540 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.559 9.005 9.053 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.638 12.366 6.514 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.897 10.829 6.005 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.500 10.832 6.778 1.00 0.00 H new ATOM 414 N HIS A 31 -1.001 6.658 9.072 1.00 0.00 N ATOM 415 CA HIS A 31 0.032 5.915 9.786 1.00 0.00 C ATOM 416 C HIS A 31 1.317 5.846 8.967 1.00 0.00 C ATOM 417 O HIS A 31 2.387 6.224 9.442 1.00 0.00 O ATOM 418 CB HIS A 31 -0.457 4.503 10.109 1.00 0.00 C ATOM 419 CG HIS A 31 0.648 3.501 10.238 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.295 3.242 11.428 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.221 2.691 9.317 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.218 2.317 11.233 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.193 1.966 9.960 1.00 0.00 N ATOM 0 H HIS A 31 -1.620 6.080 8.504 1.00 0.00 H new ATOM 0 HA HIS A 31 0.244 6.440 10.717 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.024 4.528 11.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.142 4.177 9.327 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.093 3.694 12.320 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.961 2.627 8.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.880 1.916 11.986 1.00 0.00 H new ATOM 431 N GLN A 32 1.202 5.361 7.735 1.00 0.00 N ATOM 432 CA GLN A 32 2.356 5.241 6.851 1.00 0.00 C ATOM 433 C GLN A 32 3.258 6.465 6.965 1.00 0.00 C ATOM 434 O GLN A 32 4.455 6.395 6.685 1.00 0.00 O ATOM 435 CB GLN A 32 1.898 5.064 5.402 1.00 0.00 C ATOM 436 CG GLN A 32 1.137 3.770 5.159 1.00 0.00 C ATOM 437 CD GLN A 32 1.079 3.395 3.691 1.00 0.00 C ATOM 438 OE1 GLN A 32 1.184 4.253 2.814 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.913 2.106 3.416 1.00 0.00 N ATOM 0 H GLN A 32 0.322 5.045 7.326 1.00 0.00 H new ATOM 0 HA GLN A 32 2.926 4.363 7.155 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.264 5.906 5.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.770 5.092 4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.611 2.963 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.123 3.871 5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.831 1.429 4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.868 1.793 2.446 1.00 0.00 H new ATOM 448 N ARG A 33 2.677 7.587 7.379 1.00 0.00 N ATOM 449 CA ARG A 33 3.428 8.827 7.529 1.00 0.00 C ATOM 450 C ARG A 33 4.710 8.593 8.324 1.00 0.00 C ATOM 451 O ARG A 33 5.772 9.107 7.972 1.00 0.00 O ATOM 452 CB ARG A 33 2.571 9.887 8.222 1.00 0.00 C ATOM 453 CG ARG A 33 2.472 9.701 9.728 1.00 0.00 C ATOM 454 CD ARG A 33 1.670 10.819 10.376 1.00 0.00 C ATOM 455 NE ARG A 33 2.459 12.038 10.534 1.00 0.00 N ATOM 456 CZ ARG A 33 1.946 13.200 10.922 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.652 13.300 11.192 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.728 14.265 11.043 1.00 0.00 N ATOM 0 H ARG A 33 1.688 7.662 7.616 1.00 0.00 H new ATOM 0 HA ARG A 33 3.697 9.182 6.534 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.987 10.872 8.013 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.568 9.867 7.795 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.004 8.742 9.947 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.473 9.673 10.159 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.790 11.033 9.769 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.312 10.490 11.352 1.00 0.00 H new ATOM 0 HE ARG A 33 3.459 11.994 10.336 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.048 12.483 11.102 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.261 14.194 11.490 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.724 14.192 10.838 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.333 15.157 11.341 1.00 0.00 H new ATOM 472 N ILE A 34 4.601 7.817 9.397 1.00 0.00 N ATOM 473 CA ILE A 34 5.750 7.516 10.240 1.00 0.00 C ATOM 474 C ILE A 34 6.883 6.899 9.427 1.00 0.00 C ATOM 475 O ILE A 34 8.054 7.007 9.792 1.00 0.00 O ATOM 476 CB ILE A 34 5.373 6.556 11.384 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.016 5.177 10.825 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.215 7.122 12.191 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.238 4.050 11.808 1.00 0.00 C ATOM 0 H ILE A 34 3.729 7.386 9.703 1.00 0.00 H new ATOM 0 HA ILE A 34 6.085 8.462 10.665 1.00 0.00 H new ATOM 0 HB ILE A 34 6.232 6.448 12.046 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.970 5.179 10.517 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.612 4.991 9.931 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.961 6.432 12.995 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.503 8.084 12.615 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.350 7.257 11.541 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.964 3.103 11.343 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.288 4.022 12.098 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.622 4.212 12.692 1.00 0.00 H new ATOM 491 N HIS A 35 6.527 6.254 8.320 1.00 0.00 N ATOM 492 CA HIS A 35 7.514 5.622 7.452 1.00 0.00 C ATOM 493 C HIS A 35 8.020 6.604 6.400 1.00 0.00 C ATOM 494 O HIS A 35 8.677 6.211 5.436 1.00 0.00 O ATOM 495 CB HIS A 35 6.912 4.392 6.772 1.00 0.00 C ATOM 496 CG HIS A 35 6.444 3.344 7.735 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.248 2.817 8.723 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.246 2.726 7.857 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.566 1.920 9.411 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.348 1.845 8.906 1.00 0.00 N ATOM 0 H HIS A 35 5.562 6.155 8.003 1.00 0.00 H new ATOM 0 HA HIS A 35 8.358 5.311 8.068 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.072 4.705 6.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.656 3.955 6.105 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.218 3.079 8.896 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.373 2.894 7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.941 1.345 10.245 1.00 0.00 H new ATOM 508 N ARG A 36 7.708 7.881 6.591 1.00 0.00 N ATOM 509 CA ARG A 36 8.129 8.919 5.657 1.00 0.00 C ATOM 510 C ARG A 36 8.287 10.259 6.368 1.00 0.00 C ATOM 511 O ARG A 36 7.475 10.622 7.218 1.00 0.00 O ATOM 512 CB ARG A 36 7.118 9.050 4.517 1.00 0.00 C ATOM 513 CG ARG A 36 5.720 9.422 4.984 1.00 0.00 C ATOM 514 CD ARG A 36 4.922 10.091 3.875 1.00 0.00 C ATOM 515 NE ARG A 36 3.852 10.933 4.402 1.00 0.00 N ATOM 516 CZ ARG A 36 3.284 11.917 3.713 1.00 0.00 C ATOM 517 NH1 ARG A 36 3.682 12.180 2.476 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.316 12.640 4.262 1.00 0.00 N ATOM 0 H ARG A 36 7.165 8.222 7.384 1.00 0.00 H new ATOM 0 HA ARG A 36 9.096 8.630 5.244 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.471 9.805 3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.071 8.106 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.197 8.527 5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.788 10.093 5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.590 10.696 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.495 9.328 3.224 1.00 0.00 H new ATOM 0 HE ARG A 36 3.522 10.756 5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.426 11.626 2.051 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.244 12.936 1.949 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.008 12.441 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.881 13.395 3.732 1.00 0.00 H new ATOM 532 N GLY A 37 9.340 10.991 6.015 1.00 0.00 N ATOM 533 CA GLY A 37 9.585 12.283 6.629 1.00 0.00 C ATOM 534 C GLY A 37 10.233 12.162 7.994 1.00 0.00 C ATOM 535 O GLY A 37 9.886 12.895 8.919 1.00 0.00 O ATOM 0 H GLY A 37 10.027 10.712 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.226 12.876 5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.642 12.821 6.724 1.00 0.00 H new ATOM 539 N GLU A 38 11.175 11.232 8.120 1.00 0.00 N ATOM 540 CA GLU A 38 11.870 11.016 9.384 1.00 0.00 C ATOM 541 C GLU A 38 13.368 10.833 9.157 1.00 0.00 C ATOM 542 O GLU A 38 13.794 10.359 8.104 1.00 0.00 O ATOM 543 CB GLU A 38 11.299 9.792 10.103 1.00 0.00 C ATOM 544 CG GLU A 38 11.911 9.550 11.473 1.00 0.00 C ATOM 545 CD GLU A 38 11.757 8.115 11.935 1.00 0.00 C ATOM 546 OE1 GLU A 38 12.381 7.223 11.323 1.00 0.00 O ATOM 547 OE2 GLU A 38 11.011 7.883 12.910 1.00 0.00 O ATOM 0 H GLU A 38 11.474 10.617 7.363 1.00 0.00 H new ATOM 0 HA GLU A 38 11.719 11.898 10.007 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.222 9.915 10.212 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.458 8.910 9.483 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.970 9.807 11.444 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.442 10.214 12.199 1.00 0.00 H new ATOM 554 N LYS A 39 14.162 11.214 10.152 1.00 0.00 N ATOM 555 CA LYS A 39 15.612 11.092 10.063 1.00 0.00 C ATOM 556 C LYS A 39 16.119 9.964 10.957 1.00 0.00 C ATOM 557 O LYS A 39 16.598 10.188 12.069 1.00 0.00 O ATOM 558 CB LYS A 39 16.280 12.410 10.460 1.00 0.00 C ATOM 559 CG LYS A 39 17.631 12.630 9.802 1.00 0.00 C ATOM 560 CD LYS A 39 18.738 11.900 10.544 1.00 0.00 C ATOM 561 CE LYS A 39 19.336 12.765 11.644 1.00 0.00 C ATOM 562 NZ LYS A 39 18.294 13.267 12.582 1.00 0.00 N ATOM 0 H LYS A 39 13.825 11.610 11.030 1.00 0.00 H new ATOM 0 HA LYS A 39 15.869 10.857 9.030 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.619 13.236 10.198 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.405 12.433 11.543 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.594 12.284 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.853 13.697 9.773 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.343 10.981 10.977 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.520 11.611 9.841 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.076 12.188 12.198 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.860 13.610 11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.751 13.751 13.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.670 13.933 12.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.732 12.467 12.937 1.00 0.00 H new ATOM 576 N PRO A 40 16.014 8.722 10.461 1.00 0.00 N ATOM 577 CA PRO A 40 16.458 7.535 11.197 1.00 0.00 C ATOM 578 C PRO A 40 17.976 7.464 11.319 1.00 0.00 C ATOM 579 O PRO A 40 18.674 7.185 10.344 1.00 0.00 O ATOM 580 CB PRO A 40 15.934 6.374 10.348 1.00 0.00 C ATOM 581 CG PRO A 40 15.819 6.933 8.972 1.00 0.00 C ATOM 582 CD PRO A 40 15.453 8.382 9.142 1.00 0.00 C ATOM 0 HA PRO A 40 16.090 7.530 12.223 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.617 5.525 10.374 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.970 6.020 10.713 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.758 6.829 8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.059 6.403 8.398 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.880 9.000 8.352 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.373 8.530 9.114 1.00 0.00 H new ATOM 590 N SER A 41 18.482 7.716 12.522 1.00 0.00 N ATOM 591 CA SER A 41 19.918 7.683 12.770 1.00 0.00 C ATOM 592 C SER A 41 20.389 6.259 13.048 1.00 0.00 C ATOM 593 O SER A 41 19.844 5.570 13.909 1.00 0.00 O ATOM 594 CB SER A 41 20.275 8.590 13.949 1.00 0.00 C ATOM 595 OG SER A 41 21.667 8.847 13.992 1.00 0.00 O ATOM 0 H SER A 41 17.918 7.945 13.340 1.00 0.00 H new ATOM 0 HA SER A 41 20.424 8.046 11.876 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.731 9.531 13.866 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.960 8.121 14.881 1.00 0.00 H new ATOM 0 HG SER A 41 21.869 9.430 14.753 1.00 0.00 H new ATOM 601 N GLY A 42 21.407 5.824 12.312 1.00 0.00 N ATOM 602 CA GLY A 42 21.935 4.484 12.493 1.00 0.00 C ATOM 603 C GLY A 42 21.808 3.637 11.243 1.00 0.00 C ATOM 604 O GLY A 42 22.734 3.537 10.438 1.00 0.00 O ATOM 0 H GLY A 42 21.876 6.376 11.593 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.984 4.546 12.781 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.408 3.997 13.313 1.00 0.00 H new ATOM 608 N PRO A 43 20.638 3.005 11.068 1.00 0.00 N ATOM 609 CA PRO A 43 20.366 2.149 9.909 1.00 0.00 C ATOM 610 C PRO A 43 20.240 2.947 8.616 1.00 0.00 C ATOM 611 O PRO A 43 19.963 2.388 7.555 1.00 0.00 O ATOM 612 CB PRO A 43 19.031 1.489 10.262 1.00 0.00 C ATOM 613 CG PRO A 43 18.376 2.437 11.206 1.00 0.00 C ATOM 614 CD PRO A 43 19.490 3.078 11.988 1.00 0.00 C ATOM 0 HA PRO A 43 21.173 1.440 9.727 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.421 1.331 9.373 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.182 0.513 10.723 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.796 3.186 10.667 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.685 1.914 11.868 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.253 4.108 12.254 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.686 2.545 12.919 1.00 0.00 H new ATOM 622 N SER A 44 20.446 4.257 8.712 1.00 0.00 N ATOM 623 CA SER A 44 20.352 5.132 7.550 1.00 0.00 C ATOM 624 C SER A 44 20.848 4.422 6.293 1.00 0.00 C ATOM 625 O SER A 44 20.189 4.444 5.254 1.00 0.00 O ATOM 626 CB SER A 44 21.162 6.410 7.780 1.00 0.00 C ATOM 627 OG SER A 44 20.676 7.126 8.902 1.00 0.00 O ATOM 0 H SER A 44 20.679 4.735 9.582 1.00 0.00 H new ATOM 0 HA SER A 44 19.304 5.395 7.408 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.211 6.157 7.933 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.112 7.041 6.892 1.00 0.00 H new ATOM 0 HG SER A 44 19.768 6.825 9.114 1.00 0.00 H new ATOM 633 N SER A 45 22.014 3.793 6.398 1.00 0.00 N ATOM 634 CA SER A 45 22.601 3.079 5.270 1.00 0.00 C ATOM 635 C SER A 45 22.276 1.590 5.341 1.00 0.00 C ATOM 636 O SER A 45 22.819 0.863 6.172 1.00 0.00 O ATOM 637 CB SER A 45 24.117 3.281 5.245 1.00 0.00 C ATOM 638 OG SER A 45 24.712 2.551 4.186 1.00 0.00 O ATOM 0 H SER A 45 22.571 3.763 7.252 1.00 0.00 H new ATOM 0 HA SER A 45 22.172 3.483 4.353 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.344 4.341 5.132 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.545 2.963 6.196 1.00 0.00 H new ATOM 0 HG SER A 45 25.681 2.698 4.191 1.00 0.00 H new ATOM 644 N GLY A 46 21.385 1.142 4.461 1.00 0.00 N ATOM 645 CA GLY A 46 21.002 -0.257 4.440 1.00 0.00 C ATOM 646 C GLY A 46 21.245 -0.904 3.091 1.00 0.00 C ATOM 647 O GLY A 46 22.327 -1.447 2.874 1.00 0.00 O ATOM 0 H GLY A 46 20.922 1.724 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.563 -0.796 5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.946 -0.346 4.697 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.497 1.024 8.858 1.00 0.00 ZN