USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 310 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= -0.0821 (180deg=-0.136) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.00347 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0496 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc=-0.000352 K(o=-0.00035,f=-1.7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.212 F(o=-1.6,f=-0.21) USER MOD Single : A 36 SER OG : rot 27:sc= 0.774 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.140 -22.982 11.739 1.00 0.00 N ATOM 2 CA GLY A 1 -11.780 -22.503 11.903 1.00 0.00 C ATOM 3 C GLY A 1 -11.375 -21.526 10.817 1.00 0.00 C ATOM 4 O GLY A 1 -10.776 -21.915 9.814 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.369 -23.647 12.506 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.798 -22.177 11.771 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.229 -23.466 10.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.683 -22.021 12.876 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.096 -23.352 11.898 1.00 0.00 H new ATOM 8 N SER A 2 -11.703 -20.253 11.015 1.00 0.00 N ATOM 9 CA SER A 2 -11.375 -19.218 10.042 1.00 0.00 C ATOM 10 C SER A 2 -10.757 -18.004 10.728 1.00 0.00 C ATOM 11 O SER A 2 -10.943 -17.793 11.927 1.00 0.00 O ATOM 12 CB SER A 2 -12.627 -18.799 9.269 1.00 0.00 C ATOM 13 OG SER A 2 -13.275 -19.924 8.700 1.00 0.00 O ATOM 0 H SER A 2 -12.196 -19.914 11.841 1.00 0.00 H new ATOM 0 HA SER A 2 -10.646 -19.629 9.343 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.314 -18.279 9.937 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.354 -18.096 8.482 1.00 0.00 H new ATOM 0 HG SER A 2 -14.073 -19.630 8.213 1.00 0.00 H new ATOM 19 N SER A 3 -10.021 -17.208 9.959 1.00 0.00 N ATOM 20 CA SER A 3 -9.372 -16.016 10.492 1.00 0.00 C ATOM 21 C SER A 3 -10.127 -14.756 10.081 1.00 0.00 C ATOM 22 O SER A 3 -10.875 -14.758 9.103 1.00 0.00 O ATOM 23 CB SER A 3 -7.924 -15.937 10.006 1.00 0.00 C ATOM 24 OG SER A 3 -7.157 -15.070 10.824 1.00 0.00 O ATOM 0 H SER A 3 -9.859 -17.367 8.965 1.00 0.00 H new ATOM 0 HA SER A 3 -9.380 -16.085 11.580 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.481 -16.933 10.011 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.902 -15.583 8.975 1.00 0.00 H new ATOM 0 HG SER A 3 -6.235 -15.039 10.493 1.00 0.00 H new ATOM 30 N GLY A 4 -9.926 -13.680 10.835 1.00 0.00 N ATOM 31 CA GLY A 4 -10.594 -12.427 10.534 1.00 0.00 C ATOM 32 C GLY A 4 -10.196 -11.315 11.484 1.00 0.00 C ATOM 33 O GLY A 4 -9.732 -11.574 12.594 1.00 0.00 O ATOM 0 H GLY A 4 -9.312 -13.653 11.649 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.358 -12.129 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.673 -12.573 10.583 1.00 0.00 H new ATOM 37 N SER A 5 -10.376 -10.072 11.047 1.00 0.00 N ATOM 38 CA SER A 5 -10.027 -8.916 11.864 1.00 0.00 C ATOM 39 C SER A 5 -11.209 -7.958 11.983 1.00 0.00 C ATOM 40 O SER A 5 -12.085 -7.926 11.119 1.00 0.00 O ATOM 41 CB SER A 5 -8.823 -8.187 11.265 1.00 0.00 C ATOM 42 OG SER A 5 -8.434 -7.093 12.078 1.00 0.00 O ATOM 0 H SER A 5 -10.762 -9.840 10.132 1.00 0.00 H new ATOM 0 HA SER A 5 -9.768 -9.271 12.861 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.989 -8.881 11.160 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.070 -7.831 10.265 1.00 0.00 H new ATOM 0 HG SER A 5 -7.662 -6.644 11.675 1.00 0.00 H new ATOM 48 N SER A 6 -11.225 -7.179 13.060 1.00 0.00 N ATOM 49 CA SER A 6 -12.300 -6.223 13.295 1.00 0.00 C ATOM 50 C SER A 6 -11.743 -4.816 13.491 1.00 0.00 C ATOM 51 O SER A 6 -10.931 -4.578 14.384 1.00 0.00 O ATOM 52 CB SER A 6 -13.119 -6.635 14.520 1.00 0.00 C ATOM 53 OG SER A 6 -14.153 -7.536 14.163 1.00 0.00 O ATOM 0 H SER A 6 -10.506 -7.191 13.783 1.00 0.00 H new ATOM 0 HA SER A 6 -12.948 -6.220 12.418 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.466 -7.100 15.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.549 -5.750 14.988 1.00 0.00 H new ATOM 0 HG SER A 6 -14.660 -7.785 14.963 1.00 0.00 H new ATOM 59 N GLY A 7 -12.186 -3.888 12.650 1.00 0.00 N ATOM 60 CA GLY A 7 -11.722 -2.516 12.746 1.00 0.00 C ATOM 61 C GLY A 7 -12.780 -1.515 12.328 1.00 0.00 C ATOM 62 O GLY A 7 -13.315 -0.780 13.159 1.00 0.00 O ATOM 0 H GLY A 7 -12.859 -4.061 11.903 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.417 -2.310 13.772 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.839 -2.390 12.119 1.00 0.00 H new ATOM 66 N THR A 8 -13.083 -1.482 11.034 1.00 0.00 N ATOM 67 CA THR A 8 -14.082 -0.562 10.505 1.00 0.00 C ATOM 68 C THR A 8 -15.028 -1.270 9.543 1.00 0.00 C ATOM 69 O THR A 8 -16.247 -1.156 9.659 1.00 0.00 O ATOM 70 CB THR A 8 -13.423 0.626 9.779 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.477 1.265 10.643 1.00 0.00 O ATOM 72 CG2 THR A 8 -14.470 1.634 9.329 1.00 0.00 C ATOM 0 H THR A 8 -12.650 -2.083 10.332 1.00 0.00 H new ATOM 0 HA THR A 8 -14.649 -0.188 11.357 1.00 0.00 H new ATOM 0 HB THR A 8 -12.908 0.244 8.898 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.062 2.018 10.173 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.981 2.464 8.819 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.170 1.151 8.647 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.010 2.010 10.198 1.00 0.00 H new ATOM 80 N GLY A 9 -14.458 -2.004 8.592 1.00 0.00 N ATOM 81 CA GLY A 9 -15.266 -2.721 7.623 1.00 0.00 C ATOM 82 C GLY A 9 -14.439 -3.297 6.491 1.00 0.00 C ATOM 83 O GLY A 9 -13.213 -3.189 6.492 1.00 0.00 O ATOM 0 H GLY A 9 -13.451 -2.115 8.475 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.800 -3.528 8.126 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.019 -2.048 7.213 1.00 0.00 H new ATOM 87 N GLU A 10 -15.111 -3.912 5.523 1.00 0.00 N ATOM 88 CA GLU A 10 -14.429 -4.509 4.380 1.00 0.00 C ATOM 89 C GLU A 10 -13.501 -3.499 3.712 1.00 0.00 C ATOM 90 O GLU A 10 -13.897 -2.368 3.427 1.00 0.00 O ATOM 91 CB GLU A 10 -15.448 -5.032 3.366 1.00 0.00 C ATOM 92 CG GLU A 10 -16.341 -6.133 3.913 1.00 0.00 C ATOM 93 CD GLU A 10 -15.764 -7.517 3.691 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.722 -7.962 2.525 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.354 -8.156 4.683 1.00 0.00 O ATOM 0 H GLU A 10 -16.126 -4.010 5.507 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.828 -5.343 4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.071 -4.204 3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.917 -5.407 2.491 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.494 -5.974 4.980 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.320 -6.071 3.438 1.00 0.00 H new ATOM 102 N LYS A 11 -12.264 -3.915 3.463 1.00 0.00 N ATOM 103 CA LYS A 11 -11.278 -3.049 2.827 1.00 0.00 C ATOM 104 C LYS A 11 -10.840 -3.619 1.482 1.00 0.00 C ATOM 105 O LYS A 11 -9.757 -4.189 1.346 1.00 0.00 O ATOM 106 CB LYS A 11 -10.062 -2.870 3.739 1.00 0.00 C ATOM 107 CG LYS A 11 -10.391 -2.220 5.071 1.00 0.00 C ATOM 108 CD LYS A 11 -9.413 -2.644 6.155 1.00 0.00 C ATOM 109 CE LYS A 11 -8.229 -1.693 6.239 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.089 -2.291 6.988 1.00 0.00 N ATOM 0 H LYS A 11 -11.920 -4.848 3.692 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.741 -2.077 2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.609 -3.844 3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.317 -2.264 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.368 -1.136 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.404 -2.490 5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.925 -2.675 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.057 -3.654 5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.904 -1.429 5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.539 -0.769 6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.268 -1.655 6.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.360 -2.426 7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.842 -3.210 6.568 1.00 0.00 H new ATOM 124 N PRO A 12 -11.698 -3.462 0.464 1.00 0.00 N ATOM 125 CA PRO A 12 -11.420 -3.953 -0.889 1.00 0.00 C ATOM 126 C PRO A 12 -10.309 -3.164 -1.575 1.00 0.00 C ATOM 127 O PRO A 12 -10.032 -3.365 -2.758 1.00 0.00 O ATOM 128 CB PRO A 12 -12.749 -3.751 -1.621 1.00 0.00 C ATOM 129 CG PRO A 12 -13.423 -2.646 -0.883 1.00 0.00 C ATOM 130 CD PRO A 12 -13.007 -2.793 0.554 1.00 0.00 C ATOM 0 HA PRO A 12 -11.074 -4.987 -0.884 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.589 -3.489 -2.667 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.350 -4.660 -1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.125 -1.675 -1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.506 -2.713 -0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.931 -1.826 1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.724 -3.387 1.121 1.00 0.00 H new ATOM 138 N TYR A 13 -9.677 -2.268 -0.825 1.00 0.00 N ATOM 139 CA TYR A 13 -8.598 -1.448 -1.362 1.00 0.00 C ATOM 140 C TYR A 13 -7.305 -1.672 -0.584 1.00 0.00 C ATOM 141 O TYR A 13 -7.330 -2.046 0.588 1.00 0.00 O ATOM 142 CB TYR A 13 -8.983 0.031 -1.318 1.00 0.00 C ATOM 143 CG TYR A 13 -10.278 0.341 -2.035 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.295 0.594 -3.401 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.484 0.381 -1.346 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.476 0.878 -4.060 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.669 0.663 -1.997 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.660 0.911 -3.354 1.00 0.00 C ATOM 149 OH TYR A 13 -13.838 1.193 -4.007 1.00 0.00 O ATOM 0 H TYR A 13 -9.893 -2.091 0.156 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.433 -1.743 -2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.069 0.345 -0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.181 0.620 -1.763 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.370 0.568 -3.957 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.495 0.188 -0.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.472 1.073 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.598 0.689 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.579 1.176 -3.366 1.00 0.00 H new ATOM 159 N GLU A 14 -6.175 -1.439 -1.246 1.00 0.00 N ATOM 160 CA GLU A 14 -4.872 -1.614 -0.616 1.00 0.00 C ATOM 161 C GLU A 14 -3.807 -0.784 -1.328 1.00 0.00 C ATOM 162 O GLU A 14 -3.782 -0.709 -2.557 1.00 0.00 O ATOM 163 CB GLU A 14 -4.472 -3.091 -0.624 1.00 0.00 C ATOM 164 CG GLU A 14 -3.272 -3.402 0.255 1.00 0.00 C ATOM 165 CD GLU A 14 -2.689 -4.775 -0.017 1.00 0.00 C ATOM 166 OE1 GLU A 14 -1.912 -4.908 -0.986 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.011 -5.717 0.737 1.00 0.00 O ATOM 0 H GLU A 14 -6.136 -1.129 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.947 -1.270 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.320 -3.690 -0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.250 -3.393 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.503 -2.647 0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.567 -3.338 1.302 1.00 0.00 H new ATOM 174 N CYS A 15 -2.930 -0.163 -0.547 1.00 0.00 N ATOM 175 CA CYS A 15 -1.864 0.663 -1.101 1.00 0.00 C ATOM 176 C CYS A 15 -0.844 -0.193 -1.847 1.00 0.00 C ATOM 177 O CYS A 15 -0.291 -1.142 -1.292 1.00 0.00 O ATOM 178 CB CYS A 15 -1.169 1.449 0.013 1.00 0.00 C ATOM 179 SG CYS A 15 -0.493 3.054 -0.520 1.00 0.00 S ATOM 0 H CYS A 15 -2.936 -0.216 0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.310 1.363 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.880 1.617 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.360 0.843 0.420 1.00 0.00 H new ATOM 184 N SER A 16 -0.601 0.150 -3.108 1.00 0.00 N ATOM 185 CA SER A 16 0.348 -0.589 -3.932 1.00 0.00 C ATOM 186 C SER A 16 1.772 -0.095 -3.694 1.00 0.00 C ATOM 187 O SER A 16 2.637 -0.216 -4.562 1.00 0.00 O ATOM 188 CB SER A 16 -0.011 -0.449 -5.412 1.00 0.00 C ATOM 189 OG SER A 16 0.473 -1.550 -6.161 1.00 0.00 O ATOM 0 H SER A 16 -1.048 0.935 -3.581 1.00 0.00 H new ATOM 0 HA SER A 16 0.294 -1.641 -3.651 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.093 -0.378 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.410 0.476 -5.806 1.00 0.00 H new ATOM 0 HG SER A 16 1.424 -1.685 -5.967 1.00 0.00 H new ATOM 195 N VAL A 17 2.009 0.461 -2.510 1.00 0.00 N ATOM 196 CA VAL A 17 3.328 0.973 -2.156 1.00 0.00 C ATOM 197 C VAL A 17 3.823 0.357 -0.852 1.00 0.00 C ATOM 198 O VAL A 17 4.732 -0.474 -0.850 1.00 0.00 O ATOM 199 CB VAL A 17 3.316 2.506 -2.015 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.667 3.009 -1.529 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.939 3.159 -3.336 1.00 0.00 C ATOM 0 H VAL A 17 1.305 0.568 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 17 4.003 0.696 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 17 2.566 2.779 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.639 4.095 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.892 2.567 -0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.439 2.726 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.935 4.243 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.664 2.879 -4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.947 2.824 -3.638 1.00 0.00 H new ATOM 211 N CYS A 18 3.221 0.771 0.258 1.00 0.00 N ATOM 212 CA CYS A 18 3.600 0.261 1.570 1.00 0.00 C ATOM 213 C CYS A 18 2.866 -1.040 1.881 1.00 0.00 C ATOM 214 O CYS A 18 3.406 -1.927 2.540 1.00 0.00 O ATOM 215 CB CYS A 18 3.297 1.301 2.651 1.00 0.00 C ATOM 216 SG CYS A 18 1.574 1.893 2.652 1.00 0.00 S ATOM 0 H CYS A 18 2.468 1.459 0.275 1.00 0.00 H new ATOM 0 HA CYS A 18 4.671 0.059 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.523 0.871 3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.963 2.154 2.517 1.00 0.00 H new ATOM 221 N GLY A 19 1.630 -1.146 1.401 1.00 0.00 N ATOM 222 CA GLY A 19 0.842 -2.341 1.637 1.00 0.00 C ATOM 223 C GLY A 19 -0.406 -2.061 2.451 1.00 0.00 C ATOM 224 O GLY A 19 -1.346 -2.856 2.453 1.00 0.00 O ATOM 0 H GLY A 19 1.161 -0.425 0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.557 -2.780 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.453 -3.079 2.157 1.00 0.00 H new ATOM 228 N LYS A 20 -0.416 -0.929 3.146 1.00 0.00 N ATOM 229 CA LYS A 20 -1.557 -0.545 3.968 1.00 0.00 C ATOM 230 C LYS A 20 -2.869 -0.832 3.245 1.00 0.00 C ATOM 231 O LYS A 20 -2.885 -1.063 2.037 1.00 0.00 O ATOM 232 CB LYS A 20 -1.475 0.940 4.329 1.00 0.00 C ATOM 233 CG LYS A 20 -2.110 1.276 5.667 1.00 0.00 C ATOM 234 CD LYS A 20 -1.799 2.702 6.089 1.00 0.00 C ATOM 235 CE LYS A 20 -0.409 2.813 6.697 1.00 0.00 C ATOM 236 NZ LYS A 20 -0.413 2.497 8.153 1.00 0.00 N ATOM 0 H LYS A 20 0.354 -0.261 3.156 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.530 -1.137 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.428 1.244 4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.963 1.523 3.548 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.190 1.142 5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.748 0.583 6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.873 3.363 5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.542 3.039 6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.269 2.134 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.026 3.822 6.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.552 2.584 8.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.040 3.161 8.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.754 1.525 8.296 1.00 0.00 H new ATOM 250 N ALA A 21 -3.968 -0.813 3.993 1.00 0.00 N ATOM 251 CA ALA A 21 -5.285 -1.067 3.423 1.00 0.00 C ATOM 252 C ALA A 21 -6.321 -0.097 3.980 1.00 0.00 C ATOM 253 O ALA A 21 -6.216 0.350 5.123 1.00 0.00 O ATOM 254 CB ALA A 21 -5.706 -2.504 3.689 1.00 0.00 C ATOM 0 H ALA A 21 -3.972 -0.624 4.995 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.224 -0.912 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.692 -2.680 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.985 -3.184 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.744 -2.679 4.764 1.00 0.00 H new ATOM 260 N PHE A 22 -7.321 0.224 3.167 1.00 0.00 N ATOM 261 CA PHE A 22 -8.376 1.143 3.579 1.00 0.00 C ATOM 262 C PHE A 22 -9.738 0.665 3.082 1.00 0.00 C ATOM 263 O PHE A 22 -9.825 -0.226 2.237 1.00 0.00 O ATOM 264 CB PHE A 22 -8.092 2.550 3.049 1.00 0.00 C ATOM 265 CG PHE A 22 -6.675 2.997 3.265 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.648 2.487 2.487 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.369 3.926 4.245 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.342 2.896 2.682 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.065 4.340 4.445 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.051 3.823 3.663 1.00 0.00 C ATOM 0 H PHE A 22 -7.424 -0.138 2.219 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.395 1.170 4.668 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.315 2.580 1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.765 3.256 3.536 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.871 1.761 1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.158 4.332 4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.551 2.491 2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.840 5.067 5.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.031 4.143 3.819 1.00 0.00 H new ATOM 280 N SER A 23 -10.798 1.265 3.613 1.00 0.00 N ATOM 281 CA SER A 23 -12.156 0.898 3.228 1.00 0.00 C ATOM 282 C SER A 23 -12.596 1.671 1.988 1.00 0.00 C ATOM 283 O SER A 23 -13.043 1.083 1.002 1.00 0.00 O ATOM 284 CB SER A 23 -13.126 1.167 4.381 1.00 0.00 C ATOM 285 OG SER A 23 -12.711 2.285 5.146 1.00 0.00 O ATOM 0 H SER A 23 -10.743 2.007 4.311 1.00 0.00 H new ATOM 0 HA SER A 23 -12.166 -0.167 2.995 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.126 1.344 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.188 0.287 5.021 1.00 0.00 H new ATOM 0 HG SER A 23 -13.348 2.437 5.875 1.00 0.00 H new ATOM 291 N HIS A 24 -12.466 2.993 2.045 1.00 0.00 N ATOM 292 CA HIS A 24 -12.849 3.847 0.926 1.00 0.00 C ATOM 293 C HIS A 24 -11.617 4.392 0.212 1.00 0.00 C ATOM 294 O HIS A 24 -10.577 4.617 0.832 1.00 0.00 O ATOM 295 CB HIS A 24 -13.722 5.003 1.416 1.00 0.00 C ATOM 296 CG HIS A 24 -14.811 5.379 0.459 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.747 6.489 -0.356 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.996 4.783 0.188 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.846 6.561 -1.086 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.620 5.537 -0.775 1.00 0.00 N ATOM 0 H HIS A 24 -12.099 3.496 2.853 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.419 3.244 0.219 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -14.168 4.730 2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -13.091 5.873 1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.379 3.882 0.644 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.073 7.327 -1.813 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.533 5.339 -1.184 1.00 0.00 H new ATOM 308 N ARG A 25 -11.740 4.601 -1.095 1.00 0.00 N ATOM 309 CA ARG A 25 -10.635 5.118 -1.894 1.00 0.00 C ATOM 310 C ARG A 25 -10.109 6.427 -1.312 1.00 0.00 C ATOM 311 O ARG A 25 -8.909 6.578 -1.087 1.00 0.00 O ATOM 312 CB ARG A 25 -11.081 5.333 -3.341 1.00 0.00 C ATOM 313 CG ARG A 25 -10.899 4.109 -4.223 1.00 0.00 C ATOM 314 CD ARG A 25 -11.443 4.346 -5.623 1.00 0.00 C ATOM 315 NE ARG A 25 -11.339 3.153 -6.460 1.00 0.00 N ATOM 316 CZ ARG A 25 -12.122 2.920 -7.507 1.00 0.00 C ATOM 317 NH1 ARG A 25 -13.061 3.793 -7.845 1.00 0.00 N ATOM 318 NH2 ARG A 25 -11.967 1.811 -8.219 1.00 0.00 N ATOM 0 H ARG A 25 -12.594 4.420 -1.623 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.830 4.383 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.132 5.623 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.518 6.164 -3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.841 3.855 -4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.407 3.256 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.487 4.654 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.897 5.165 -6.090 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.626 2.461 -6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.184 4.647 -7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.661 3.611 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.246 1.137 -7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.569 1.633 -9.023 1.00 0.00 H new ATOM 332 N GLN A 26 -11.016 7.368 -1.071 1.00 0.00 N ATOM 333 CA GLN A 26 -10.642 8.664 -0.517 1.00 0.00 C ATOM 334 C GLN A 26 -9.484 8.523 0.465 1.00 0.00 C ATOM 335 O GLN A 26 -8.452 9.177 0.321 1.00 0.00 O ATOM 336 CB GLN A 26 -11.842 9.309 0.179 1.00 0.00 C ATOM 337 CG GLN A 26 -11.573 10.724 0.668 1.00 0.00 C ATOM 338 CD GLN A 26 -11.795 11.766 -0.411 1.00 0.00 C ATOM 339 OE1 GLN A 26 -11.179 11.715 -1.476 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.679 12.719 -0.141 1.00 0.00 N ATOM 0 H GLN A 26 -12.014 7.258 -1.250 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.320 9.304 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.686 9.326 -0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.136 8.690 1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.222 10.941 1.516 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.546 10.791 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.167 12.723 0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.870 13.447 -0.829 1.00 0.00 H new ATOM 349 N SER A 27 -9.664 7.664 1.464 1.00 0.00 N ATOM 350 CA SER A 27 -8.635 7.440 2.473 1.00 0.00 C ATOM 351 C SER A 27 -7.325 7.003 1.825 1.00 0.00 C ATOM 352 O SER A 27 -6.268 7.581 2.085 1.00 0.00 O ATOM 353 CB SER A 27 -9.098 6.383 3.477 1.00 0.00 C ATOM 354 OG SER A 27 -8.515 6.599 4.751 1.00 0.00 O ATOM 0 H SER A 27 -10.512 7.112 1.596 1.00 0.00 H new ATOM 0 HA SER A 27 -8.464 8.380 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.184 6.409 3.562 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.830 5.391 3.115 1.00 0.00 H new ATOM 0 HG SER A 27 -8.828 5.911 5.375 1.00 0.00 H new ATOM 360 N LEU A 28 -7.401 5.980 0.981 1.00 0.00 N ATOM 361 CA LEU A 28 -6.222 5.465 0.295 1.00 0.00 C ATOM 362 C LEU A 28 -5.537 6.563 -0.512 1.00 0.00 C ATOM 363 O LEU A 28 -4.380 6.900 -0.264 1.00 0.00 O ATOM 364 CB LEU A 28 -6.609 4.306 -0.625 1.00 0.00 C ATOM 365 CG LEU A 28 -5.545 3.863 -1.630 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.275 3.436 -0.910 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.072 2.731 -2.501 1.00 0.00 C ATOM 0 H LEU A 28 -8.267 5.491 0.755 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.522 5.105 1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.874 3.449 -0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.505 4.590 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.306 4.710 -2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.529 3.124 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.886 4.273 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.498 2.604 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.301 2.429 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.339 1.882 -1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.953 3.071 -3.045 1.00 0.00 H new ATOM 379 N SER A 29 -6.262 7.120 -1.477 1.00 0.00 N ATOM 380 CA SER A 29 -5.724 8.180 -2.322 1.00 0.00 C ATOM 381 C SER A 29 -5.004 9.231 -1.482 1.00 0.00 C ATOM 382 O SER A 29 -3.833 9.532 -1.714 1.00 0.00 O ATOM 383 CB SER A 29 -6.846 8.837 -3.129 1.00 0.00 C ATOM 384 OG SER A 29 -6.330 9.517 -4.260 1.00 0.00 O ATOM 0 H SER A 29 -7.223 6.855 -1.693 1.00 0.00 H new ATOM 0 HA SER A 29 -5.005 7.734 -3.009 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.559 8.078 -3.451 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.391 9.538 -2.497 1.00 0.00 H new ATOM 0 HG SER A 29 -7.067 9.927 -4.760 1.00 0.00 H new ATOM 390 N VAL A 30 -5.714 9.788 -0.506 1.00 0.00 N ATOM 391 CA VAL A 30 -5.144 10.804 0.370 1.00 0.00 C ATOM 392 C VAL A 30 -3.907 10.279 1.089 1.00 0.00 C ATOM 393 O VAL A 30 -2.955 11.022 1.334 1.00 0.00 O ATOM 394 CB VAL A 30 -6.168 11.282 1.416 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.520 12.248 2.397 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.365 11.927 0.734 1.00 0.00 C ATOM 0 H VAL A 30 -6.685 9.552 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.863 11.646 -0.263 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.520 10.415 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.259 12.575 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.698 11.749 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.138 13.114 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.078 12.259 1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.032 12.784 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.844 11.201 0.076 1.00 0.00 H new ATOM 406 N HIS A 31 -3.926 8.993 1.426 1.00 0.00 N ATOM 407 CA HIS A 31 -2.804 8.367 2.117 1.00 0.00 C ATOM 408 C HIS A 31 -1.584 8.279 1.204 1.00 0.00 C ATOM 409 O HIS A 31 -0.535 8.850 1.499 1.00 0.00 O ATOM 410 CB HIS A 31 -3.193 6.971 2.604 1.00 0.00 C ATOM 411 CG HIS A 31 -2.027 6.043 2.755 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.157 6.095 3.823 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.591 5.035 1.964 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.235 5.159 3.683 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.476 4.501 2.563 1.00 0.00 N ATOM 0 H HIS A 31 -4.706 8.364 1.232 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.548 8.986 2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.704 7.059 3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.905 6.536 1.903 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.216 6.753 4.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.037 4.711 1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.577 4.965 4.368 1.00 0.00 H new ATOM 423 N GLN A 32 -1.732 7.560 0.096 1.00 0.00 N ATOM 424 CA GLN A 32 -0.641 7.397 -0.858 1.00 0.00 C ATOM 425 C GLN A 32 0.178 8.678 -0.974 1.00 0.00 C ATOM 426 O GLN A 32 1.388 8.635 -1.196 1.00 0.00 O ATOM 427 CB GLN A 32 -1.191 7.004 -2.231 1.00 0.00 C ATOM 428 CG GLN A 32 -1.469 5.516 -2.371 1.00 0.00 C ATOM 429 CD GLN A 32 -2.312 5.192 -3.589 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.543 5.690 -3.606 1.00 0.00 O flip ATOM 431 NE2 GLN A 32 -1.862 4.502 -4.504 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.595 7.082 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 32 0.011 6.603 -0.493 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.112 7.556 -2.416 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.479 7.306 -2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.523 4.978 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.979 5.160 -1.476 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.910 4.140 -4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.441 4.292 -5.317 1.00 0.00 H new ATOM 440 N ARG A 33 -0.490 9.817 -0.822 1.00 0.00 N ATOM 441 CA ARG A 33 0.177 11.111 -0.910 1.00 0.00 C ATOM 442 C ARG A 33 1.506 11.090 -0.161 1.00 0.00 C ATOM 443 O ARG A 33 2.526 11.553 -0.674 1.00 0.00 O ATOM 444 CB ARG A 33 -0.723 12.211 -0.345 1.00 0.00 C ATOM 445 CG ARG A 33 -2.013 12.405 -1.125 1.00 0.00 C ATOM 446 CD ARG A 33 -2.527 13.831 -1.007 1.00 0.00 C ATOM 447 NE ARG A 33 -2.972 14.142 0.349 1.00 0.00 N ATOM 448 CZ ARG A 33 -3.019 15.374 0.843 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.650 16.406 0.096 1.00 0.00 N ATOM 450 NH2 ARG A 33 -3.436 15.576 2.086 1.00 0.00 N ATOM 0 H ARG A 33 -1.492 9.870 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 33 0.376 11.319 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.967 11.973 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.170 13.151 -0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.844 12.164 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.770 11.713 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.739 14.526 -1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.354 13.977 -1.702 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.263 13.371 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.329 16.255 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.687 17.351 0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.721 14.785 2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.472 16.523 2.464 1.00 0.00 H new ATOM 464 N ILE A 34 1.486 10.553 1.053 1.00 0.00 N ATOM 465 CA ILE A 34 2.690 10.472 1.872 1.00 0.00 C ATOM 466 C ILE A 34 3.883 9.998 1.050 1.00 0.00 C ATOM 467 O ILE A 34 5.005 10.472 1.233 1.00 0.00 O ATOM 468 CB ILE A 34 2.494 9.521 3.068 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.414 8.071 2.586 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.241 9.897 3.844 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.283 7.067 3.711 1.00 0.00 C ATOM 0 H ILE A 34 0.650 10.167 1.492 1.00 0.00 H new ATOM 0 HA ILE A 34 2.886 11.477 2.246 1.00 0.00 H new ATOM 0 HB ILE A 34 3.352 9.616 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.561 7.966 1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.307 7.840 2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.116 9.216 4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.335 10.918 4.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.373 9.827 3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.232 6.060 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.148 7.144 4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.375 7.272 4.278 1.00 0.00 H new ATOM 483 N HIS A 35 3.634 9.060 0.141 1.00 0.00 N ATOM 484 CA HIS A 35 4.688 8.523 -0.712 1.00 0.00 C ATOM 485 C HIS A 35 5.096 9.538 -1.775 1.00 0.00 C ATOM 486 O HIS A 35 6.244 9.557 -2.220 1.00 0.00 O ATOM 487 CB HIS A 35 4.222 7.228 -1.379 1.00 0.00 C ATOM 488 CG HIS A 35 3.528 6.288 -0.443 1.00 0.00 C ATOM 489 ND1 HIS A 35 4.077 5.874 0.752 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.321 5.681 -0.531 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.238 5.052 1.358 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.165 4.919 0.600 1.00 0.00 N ATOM 0 H HIS A 35 2.712 8.656 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 35 5.555 8.310 -0.087 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.548 7.474 -2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.084 6.723 -1.815 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.988 6.158 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.613 5.778 -1.340 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.402 4.571 2.311 1.00 0.00 H new ATOM 500 N SER A 36 4.150 10.380 -2.178 1.00 0.00 N ATOM 501 CA SER A 36 4.410 11.395 -3.192 1.00 0.00 C ATOM 502 C SER A 36 5.067 10.777 -4.423 1.00 0.00 C ATOM 503 O SER A 36 5.992 11.347 -4.999 1.00 0.00 O ATOM 504 CB SER A 36 5.305 12.497 -2.622 1.00 0.00 C ATOM 505 OG SER A 36 4.599 13.295 -1.688 1.00 0.00 O ATOM 0 H SER A 36 3.196 10.379 -1.817 1.00 0.00 H new ATOM 0 HA SER A 36 3.456 11.829 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.175 12.051 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.677 13.124 -3.433 1.00 0.00 H new ATOM 0 HG SER A 36 3.879 12.766 -1.284 1.00 0.00 H new ATOM 511 N GLY A 37 4.580 9.605 -4.821 1.00 0.00 N ATOM 512 CA GLY A 37 5.130 8.928 -5.980 1.00 0.00 C ATOM 513 C GLY A 37 5.468 9.887 -7.105 1.00 0.00 C ATOM 514 O GLY A 37 6.609 9.938 -7.565 1.00 0.00 O ATOM 0 H GLY A 37 3.814 9.113 -4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.029 8.385 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.414 8.189 -6.339 1.00 0.00 H new ATOM 518 N LYS A 38 4.474 10.648 -7.551 1.00 0.00 N ATOM 519 CA LYS A 38 4.671 11.609 -8.629 1.00 0.00 C ATOM 520 C LYS A 38 5.682 12.678 -8.227 1.00 0.00 C ATOM 521 O LYS A 38 6.069 12.776 -7.062 1.00 0.00 O ATOM 522 CB LYS A 38 3.340 12.267 -9.003 1.00 0.00 C ATOM 523 CG LYS A 38 2.717 13.065 -7.870 1.00 0.00 C ATOM 524 CD LYS A 38 3.201 14.505 -7.871 1.00 0.00 C ATOM 525 CE LYS A 38 2.562 15.308 -6.748 1.00 0.00 C ATOM 526 NZ LYS A 38 3.198 16.646 -6.592 1.00 0.00 N ATOM 0 H LYS A 38 3.524 10.617 -7.182 1.00 0.00 H new ATOM 0 HA LYS A 38 5.060 11.072 -9.494 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.497 12.926 -9.857 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.639 11.495 -9.321 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.631 13.045 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.963 12.598 -6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.285 14.526 -7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.967 14.968 -8.830 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.498 15.433 -6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.646 14.755 -5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.735 17.162 -5.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.208 16.527 -6.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.096 17.184 -7.476 1.00 0.00 H new ATOM 540 N LYS A 39 6.107 13.479 -9.199 1.00 0.00 N ATOM 541 CA LYS A 39 7.072 14.543 -8.947 1.00 0.00 C ATOM 542 C LYS A 39 7.152 15.497 -10.134 1.00 0.00 C ATOM 543 O LYS A 39 7.348 15.087 -11.279 1.00 0.00 O ATOM 544 CB LYS A 39 8.453 13.950 -8.661 1.00 0.00 C ATOM 545 CG LYS A 39 9.397 14.914 -7.964 1.00 0.00 C ATOM 546 CD LYS A 39 9.263 14.831 -6.453 1.00 0.00 C ATOM 547 CE LYS A 39 10.514 15.340 -5.754 1.00 0.00 C ATOM 548 NZ LYS A 39 10.746 16.788 -6.016 1.00 0.00 N ATOM 0 H LYS A 39 5.798 13.411 -10.169 1.00 0.00 H new ATOM 0 HA LYS A 39 6.737 15.104 -8.075 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.336 13.059 -8.044 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.903 13.630 -9.601 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.424 14.691 -8.252 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.188 15.932 -8.293 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.401 15.415 -6.130 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.076 13.798 -6.159 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.423 15.175 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.377 14.767 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.608 17.096 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.859 16.942 -7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.934 17.338 -5.671 1.00 0.00 H new ATOM 562 N PRO A 40 6.999 16.800 -9.859 1.00 0.00 N ATOM 563 CA PRO A 40 7.052 17.839 -10.892 1.00 0.00 C ATOM 564 C PRO A 40 8.457 18.023 -11.457 1.00 0.00 C ATOM 565 O PRO A 40 8.641 18.111 -12.670 1.00 0.00 O ATOM 566 CB PRO A 40 6.605 19.101 -10.149 1.00 0.00 C ATOM 567 CG PRO A 40 6.942 18.840 -8.721 1.00 0.00 C ATOM 568 CD PRO A 40 6.762 17.361 -8.518 1.00 0.00 C ATOM 0 HA PRO A 40 6.430 17.591 -11.752 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.123 19.985 -10.523 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.537 19.279 -10.278 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.965 19.143 -8.500 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.291 19.407 -8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.468 16.967 -7.787 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.762 17.124 -8.155 1.00 0.00 H new ATOM 576 N SER A 41 9.444 18.081 -10.569 1.00 0.00 N ATOM 577 CA SER A 41 10.832 18.258 -10.979 1.00 0.00 C ATOM 578 C SER A 41 11.430 16.939 -11.457 1.00 0.00 C ATOM 579 O SER A 41 11.755 16.065 -10.655 1.00 0.00 O ATOM 580 CB SER A 41 11.661 18.817 -9.821 1.00 0.00 C ATOM 581 OG SER A 41 13.041 18.835 -10.144 1.00 0.00 O ATOM 0 H SER A 41 9.308 18.008 -9.561 1.00 0.00 H new ATOM 0 HA SER A 41 10.853 18.967 -11.807 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.326 19.827 -9.584 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.501 18.211 -8.929 1.00 0.00 H new ATOM 0 HG SER A 41 13.549 19.198 -9.389 1.00 0.00 H new ATOM 587 N GLY A 42 11.571 16.802 -12.772 1.00 0.00 N ATOM 588 CA GLY A 42 12.129 15.587 -13.336 1.00 0.00 C ATOM 589 C GLY A 42 13.435 15.832 -14.064 1.00 0.00 C ATOM 590 O GLY A 42 14.500 15.941 -13.455 1.00 0.00 O ATOM 0 H GLY A 42 11.309 17.511 -13.457 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.292 14.862 -12.539 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.409 15.147 -14.026 1.00 0.00 H new ATOM 594 N PRO A 43 13.365 15.921 -15.401 1.00 0.00 N ATOM 595 CA PRO A 43 14.543 16.155 -16.242 1.00 0.00 C ATOM 596 C PRO A 43 15.101 17.565 -16.079 1.00 0.00 C ATOM 597 O PRO A 43 14.359 18.546 -16.134 1.00 0.00 O ATOM 598 CB PRO A 43 14.010 15.951 -17.662 1.00 0.00 C ATOM 599 CG PRO A 43 12.553 16.246 -17.567 1.00 0.00 C ATOM 600 CD PRO A 43 12.130 15.802 -16.194 1.00 0.00 C ATOM 0 HA PRO A 43 15.368 15.492 -15.982 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.503 16.618 -18.369 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.186 14.932 -18.008 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.360 17.309 -17.710 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.996 15.714 -18.338 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.334 16.432 -15.795 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.754 14.779 -16.201 1.00 0.00 H new ATOM 608 N SER A 44 16.411 17.658 -15.880 1.00 0.00 N ATOM 609 CA SER A 44 17.068 18.948 -15.706 1.00 0.00 C ATOM 610 C SER A 44 17.695 19.420 -17.015 1.00 0.00 C ATOM 611 O SER A 44 18.109 18.610 -17.844 1.00 0.00 O ATOM 612 CB SER A 44 18.140 18.857 -14.618 1.00 0.00 C ATOM 613 OG SER A 44 18.728 20.122 -14.374 1.00 0.00 O ATOM 0 H SER A 44 17.039 16.855 -15.835 1.00 0.00 H new ATOM 0 HA SER A 44 16.313 19.673 -15.402 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.697 18.475 -13.698 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.910 18.147 -14.920 1.00 0.00 H new ATOM 0 HG SER A 44 19.408 20.037 -13.674 1.00 0.00 H new ATOM 619 N SER A 45 17.761 20.735 -17.192 1.00 0.00 N ATOM 620 CA SER A 45 18.334 21.316 -18.401 1.00 0.00 C ATOM 621 C SER A 45 19.819 21.610 -18.211 1.00 0.00 C ATOM 622 O SER A 45 20.314 22.657 -18.627 1.00 0.00 O ATOM 623 CB SER A 45 17.592 22.600 -18.776 1.00 0.00 C ATOM 624 OG SER A 45 17.617 23.533 -17.710 1.00 0.00 O ATOM 0 H SER A 45 17.425 21.419 -16.514 1.00 0.00 H new ATOM 0 HA SER A 45 18.225 20.593 -19.209 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.049 23.042 -19.661 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.559 22.365 -19.034 1.00 0.00 H new ATOM 0 HG SER A 45 17.138 24.346 -17.975 1.00 0.00 H new ATOM 630 N GLY A 46 20.525 20.677 -17.580 1.00 0.00 N ATOM 631 CA GLY A 46 21.946 20.853 -17.346 1.00 0.00 C ATOM 632 C GLY A 46 22.236 21.527 -16.019 1.00 0.00 C ATOM 633 O GLY A 46 22.531 22.721 -16.006 1.00 0.00 O ATOM 0 H GLY A 46 20.138 19.802 -17.227 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.438 19.881 -17.372 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.373 21.448 -18.153 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.933 3.541 1.338 1.00 0.00 ZN