USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 30 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.48) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0752 (180deg=0) USER MOD Single : A 2 SER OG : rot -21:sc= 0.486 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 -52:sc= 0.95 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.303 (180deg=-0.303) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0389) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -117:sc= -0.127 (180deg=-1.32!) USER MOD Single : A 27 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.17) USER MOD Single : A 32 GLN : amide:sc= -0.0653 K(o=-0.065,f=-2.9!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -53:sc= 0.418 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.249 -27.289 0.810 1.00 0.00 N ATOM 2 CA GLY A 1 0.328 -26.181 0.986 1.00 0.00 C ATOM 3 C GLY A 1 -0.876 -26.278 0.070 1.00 0.00 C ATOM 4 O GLY A 1 -0.934 -27.146 -0.800 1.00 0.00 O ATOM 0 H1 GLY A 1 1.168 -27.939 1.618 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.018 -27.797 -0.068 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.222 -26.926 0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.009 -26.153 2.022 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.851 -25.244 0.796 1.00 0.00 H new ATOM 8 N SER A 2 -1.840 -25.384 0.266 1.00 0.00 N ATOM 9 CA SER A 2 -3.051 -25.375 -0.546 1.00 0.00 C ATOM 10 C SER A 2 -3.708 -23.999 -0.527 1.00 0.00 C ATOM 11 O SER A 2 -3.600 -23.260 0.452 1.00 0.00 O ATOM 12 CB SER A 2 -4.037 -26.430 -0.040 1.00 0.00 C ATOM 13 OG SER A 2 -3.421 -27.703 0.052 1.00 0.00 O ATOM 0 H SER A 2 -1.806 -24.657 0.980 1.00 0.00 H new ATOM 0 HA SER A 2 -2.772 -25.611 -1.573 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.419 -26.136 0.938 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.893 -26.485 -0.713 1.00 0.00 H new ATOM 0 HG SER A 2 -2.632 -27.727 -0.529 1.00 0.00 H new ATOM 19 N SER A 3 -4.389 -23.660 -1.617 1.00 0.00 N ATOM 20 CA SER A 3 -5.060 -22.370 -1.730 1.00 0.00 C ATOM 21 C SER A 3 -6.575 -22.548 -1.762 1.00 0.00 C ATOM 22 O SER A 3 -7.095 -23.417 -2.461 1.00 0.00 O ATOM 23 CB SER A 3 -4.595 -21.637 -2.989 1.00 0.00 C ATOM 24 OG SER A 3 -4.852 -22.405 -4.151 1.00 0.00 O ATOM 0 H SER A 3 -4.491 -24.261 -2.435 1.00 0.00 H new ATOM 0 HA SER A 3 -4.799 -21.775 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.105 -20.677 -3.064 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.528 -21.426 -2.917 1.00 0.00 H new ATOM 0 HG SER A 3 -4.547 -21.913 -4.942 1.00 0.00 H new ATOM 30 N GLY A 4 -7.279 -21.717 -0.998 1.00 0.00 N ATOM 31 CA GLY A 4 -8.727 -21.797 -0.953 1.00 0.00 C ATOM 32 C GLY A 4 -9.299 -21.240 0.335 1.00 0.00 C ATOM 33 O GLY A 4 -9.192 -21.864 1.391 1.00 0.00 O ATOM 0 H GLY A 4 -6.872 -20.990 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.144 -21.250 -1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.034 -22.837 -1.063 1.00 0.00 H new ATOM 37 N SER A 5 -9.905 -20.060 0.250 1.00 0.00 N ATOM 38 CA SER A 5 -10.491 -19.416 1.420 1.00 0.00 C ATOM 39 C SER A 5 -11.745 -18.634 1.039 1.00 0.00 C ATOM 40 O SER A 5 -11.676 -17.651 0.300 1.00 0.00 O ATOM 41 CB SER A 5 -9.473 -18.481 2.076 1.00 0.00 C ATOM 42 OG SER A 5 -8.437 -19.215 2.705 1.00 0.00 O ATOM 0 H SER A 5 -10.003 -19.531 -0.616 1.00 0.00 H new ATOM 0 HA SER A 5 -10.771 -20.194 2.131 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.047 -17.817 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.974 -17.851 2.811 1.00 0.00 H new ATOM 0 HG SER A 5 -7.799 -18.594 3.115 1.00 0.00 H new ATOM 48 N SER A 6 -12.889 -19.079 1.548 1.00 0.00 N ATOM 49 CA SER A 6 -14.160 -18.424 1.258 1.00 0.00 C ATOM 50 C SER A 6 -14.716 -17.743 2.505 1.00 0.00 C ATOM 51 O SER A 6 -15.239 -18.400 3.404 1.00 0.00 O ATOM 52 CB SER A 6 -15.171 -19.441 0.725 1.00 0.00 C ATOM 53 OG SER A 6 -16.362 -18.800 0.299 1.00 0.00 O ATOM 0 H SER A 6 -12.962 -19.890 2.163 1.00 0.00 H new ATOM 0 HA SER A 6 -13.984 -17.663 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.733 -19.992 -0.107 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.404 -20.169 1.502 1.00 0.00 H new ATOM 0 HG SER A 6 -16.992 -19.471 -0.039 1.00 0.00 H new ATOM 59 N GLY A 7 -14.599 -16.419 2.550 1.00 0.00 N ATOM 60 CA GLY A 7 -15.094 -15.669 3.690 1.00 0.00 C ATOM 61 C GLY A 7 -16.474 -15.089 3.447 1.00 0.00 C ATOM 62 O GLY A 7 -17.376 -15.785 2.981 1.00 0.00 O ATOM 0 H GLY A 7 -14.171 -15.853 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.125 -16.320 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.399 -14.861 3.919 1.00 0.00 H new ATOM 66 N THR A 8 -16.640 -13.809 3.766 1.00 0.00 N ATOM 67 CA THR A 8 -17.920 -13.136 3.583 1.00 0.00 C ATOM 68 C THR A 8 -17.916 -12.283 2.319 1.00 0.00 C ATOM 69 O THR A 8 -18.532 -11.219 2.275 1.00 0.00 O ATOM 70 CB THR A 8 -18.263 -12.243 4.790 1.00 0.00 C ATOM 71 OG1 THR A 8 -19.563 -11.669 4.621 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.231 -11.137 4.956 1.00 0.00 C ATOM 0 H THR A 8 -15.904 -13.218 4.152 1.00 0.00 H new ATOM 0 HA THR A 8 -18.677 -13.915 3.491 1.00 0.00 H new ATOM 0 HB THR A 8 -18.254 -12.863 5.687 1.00 0.00 H new ATOM 0 HG1 THR A 8 -19.617 -11.235 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.494 -10.519 5.815 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.247 -11.578 5.115 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.211 -10.520 4.058 1.00 0.00 H new ATOM 80 N GLY A 9 -17.218 -12.757 1.292 1.00 0.00 N ATOM 81 CA GLY A 9 -17.149 -12.025 0.041 1.00 0.00 C ATOM 82 C GLY A 9 -15.834 -11.289 -0.128 1.00 0.00 C ATOM 83 O GLY A 9 -15.090 -11.108 0.835 1.00 0.00 O ATOM 0 H GLY A 9 -16.699 -13.635 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.284 -12.718 -0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.971 -11.310 -0.004 1.00 0.00 H new ATOM 87 N GLU A 10 -15.549 -10.865 -1.355 1.00 0.00 N ATOM 88 CA GLU A 10 -14.313 -10.147 -1.646 1.00 0.00 C ATOM 89 C GLU A 10 -14.544 -8.638 -1.630 1.00 0.00 C ATOM 90 O GLU A 10 -15.359 -8.115 -2.391 1.00 0.00 O ATOM 91 CB GLU A 10 -13.757 -10.574 -3.005 1.00 0.00 C ATOM 92 CG GLU A 10 -12.965 -11.869 -2.959 1.00 0.00 C ATOM 93 CD GLU A 10 -11.718 -11.760 -2.102 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.130 -10.660 -2.049 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.330 -12.775 -1.486 1.00 0.00 O ATOM 0 H GLU A 10 -16.156 -11.006 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.588 -10.395 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.583 -10.688 -3.707 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.118 -9.781 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.600 -12.665 -2.570 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.681 -12.153 -3.972 1.00 0.00 H new ATOM 102 N LYS A 11 -13.822 -7.945 -0.756 1.00 0.00 N ATOM 103 CA LYS A 11 -13.946 -6.496 -0.639 1.00 0.00 C ATOM 104 C LYS A 11 -13.515 -5.808 -1.930 1.00 0.00 C ATOM 105 O LYS A 11 -12.531 -6.188 -2.566 1.00 0.00 O ATOM 106 CB LYS A 11 -13.104 -5.985 0.531 1.00 0.00 C ATOM 107 CG LYS A 11 -13.841 -5.989 1.859 1.00 0.00 C ATOM 108 CD LYS A 11 -14.015 -7.400 2.396 1.00 0.00 C ATOM 109 CE LYS A 11 -14.707 -7.400 3.750 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.484 -8.650 3.975 1.00 0.00 N ATOM 0 H LYS A 11 -13.145 -8.363 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.994 -6.259 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.209 -6.601 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.772 -4.970 0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.291 -5.388 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.818 -5.523 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.597 -7.990 1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.040 -7.879 2.485 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.963 -7.288 4.538 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.374 -6.541 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.941 -8.612 4.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.211 -8.744 3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.844 -9.469 3.936 1.00 0.00 H new ATOM 124 N PRO A 12 -14.265 -4.769 -2.327 1.00 0.00 N ATOM 125 CA PRO A 12 -13.977 -4.004 -3.544 1.00 0.00 C ATOM 126 C PRO A 12 -12.709 -3.166 -3.416 1.00 0.00 C ATOM 127 O PRO A 12 -12.194 -2.647 -4.406 1.00 0.00 O ATOM 128 CB PRO A 12 -15.203 -3.100 -3.693 1.00 0.00 C ATOM 129 CG PRO A 12 -15.738 -2.957 -2.310 1.00 0.00 C ATOM 130 CD PRO A 12 -15.451 -4.261 -1.618 1.00 0.00 C ATOM 0 HA PRO A 12 -13.802 -4.653 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.932 -2.132 -4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.943 -3.543 -4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.260 -2.126 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.808 -2.750 -2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.253 -4.117 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.292 -4.951 -1.695 1.00 0.00 H new ATOM 138 N TYR A 13 -12.212 -3.037 -2.191 1.00 0.00 N ATOM 139 CA TYR A 13 -11.005 -2.260 -1.933 1.00 0.00 C ATOM 140 C TYR A 13 -9.822 -3.175 -1.635 1.00 0.00 C ATOM 141 O TYR A 13 -9.838 -3.931 -0.664 1.00 0.00 O ATOM 142 CB TYR A 13 -11.231 -1.301 -0.763 1.00 0.00 C ATOM 143 CG TYR A 13 -12.547 -0.560 -0.833 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.711 0.525 -1.686 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.626 -0.943 -0.046 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.911 1.206 -1.753 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.830 -0.269 -0.108 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.967 0.805 -0.962 1.00 0.00 C ATOM 149 OH TYR A 13 -16.165 1.481 -1.025 1.00 0.00 O ATOM 0 H TYR A 13 -12.626 -3.460 -1.361 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.777 -1.682 -2.828 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.189 -1.863 0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.417 -0.577 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.886 0.841 -2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.522 -1.782 0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.021 2.047 -2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.660 -0.581 0.509 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.805 1.071 -0.406 1.00 0.00 H new ATOM 159 N GLU A 14 -8.796 -3.099 -2.477 1.00 0.00 N ATOM 160 CA GLU A 14 -7.603 -3.920 -2.303 1.00 0.00 C ATOM 161 C GLU A 14 -6.347 -3.142 -2.684 1.00 0.00 C ATOM 162 O GLU A 14 -6.260 -2.574 -3.773 1.00 0.00 O ATOM 163 CB GLU A 14 -7.705 -5.191 -3.150 1.00 0.00 C ATOM 164 CG GLU A 14 -6.756 -6.293 -2.709 1.00 0.00 C ATOM 165 CD GLU A 14 -7.186 -6.948 -1.411 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.861 -6.405 -0.335 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.849 -8.005 -1.471 1.00 0.00 O ATOM 0 H GLU A 14 -8.767 -2.478 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.533 -4.197 -1.251 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.728 -5.565 -3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.500 -4.941 -4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.696 -7.050 -3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.755 -5.879 -2.588 1.00 0.00 H new ATOM 174 N CYS A 15 -5.376 -3.119 -1.777 1.00 0.00 N ATOM 175 CA CYS A 15 -4.124 -2.410 -2.015 1.00 0.00 C ATOM 176 C CYS A 15 -3.191 -3.235 -2.896 1.00 0.00 C ATOM 177 O CYS A 15 -3.397 -4.434 -3.087 1.00 0.00 O ATOM 178 CB CYS A 15 -3.436 -2.088 -0.687 1.00 0.00 C ATOM 179 SG CYS A 15 -2.046 -0.919 -0.834 1.00 0.00 S ATOM 0 H CYS A 15 -5.432 -3.583 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.355 -1.479 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.173 -1.674 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.072 -3.015 -0.245 1.00 0.00 H new ATOM 184 N LYS A 16 -2.163 -2.585 -3.431 1.00 0.00 N ATOM 185 CA LYS A 16 -1.196 -3.257 -4.292 1.00 0.00 C ATOM 186 C LYS A 16 0.145 -3.417 -3.582 1.00 0.00 C ATOM 187 O LYS A 16 0.890 -4.360 -3.846 1.00 0.00 O ATOM 188 CB LYS A 16 -1.006 -2.471 -5.591 1.00 0.00 C ATOM 189 CG LYS A 16 -0.155 -1.223 -5.429 1.00 0.00 C ATOM 190 CD LYS A 16 0.609 -0.900 -6.702 1.00 0.00 C ATOM 191 CE LYS A 16 1.784 0.025 -6.427 1.00 0.00 C ATOM 192 NZ LYS A 16 1.337 1.405 -6.090 1.00 0.00 N ATOM 0 H LYS A 16 -1.978 -1.593 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.584 -4.248 -4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.545 -3.121 -6.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.984 -2.186 -5.979 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.792 -0.380 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.548 -1.365 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.970 -1.823 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.063 -0.433 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.377 -0.376 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.433 0.057 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.167 2.005 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.793 1.797 -6.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.738 1.378 -5.240 1.00 0.00 H new ATOM 206 N VAL A 17 0.445 -2.490 -2.678 1.00 0.00 N ATOM 207 CA VAL A 17 1.695 -2.530 -1.928 1.00 0.00 C ATOM 208 C VAL A 17 1.660 -3.616 -0.859 1.00 0.00 C ATOM 209 O VAL A 17 2.430 -4.575 -0.907 1.00 0.00 O ATOM 210 CB VAL A 17 1.991 -1.175 -1.258 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.226 -1.274 -0.376 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.160 -0.087 -2.308 1.00 0.00 C ATOM 0 H VAL A 17 -0.160 -1.702 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 17 2.486 -2.754 -2.643 1.00 0.00 H new ATOM 0 HB VAL A 17 1.144 -0.909 -0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.420 -0.307 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.061 -2.023 0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.084 -1.563 -0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.369 0.863 -1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.989 -0.344 -2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.244 -0.000 -2.893 1.00 0.00 H new ATOM 222 N CYS A 18 0.760 -3.460 0.106 1.00 0.00 N ATOM 223 CA CYS A 18 0.623 -4.427 1.188 1.00 0.00 C ATOM 224 C CYS A 18 -0.379 -5.518 0.819 1.00 0.00 C ATOM 225 O CYS A 18 -0.368 -6.606 1.395 1.00 0.00 O ATOM 226 CB CYS A 18 0.179 -3.726 2.474 1.00 0.00 C ATOM 227 SG CYS A 18 -1.477 -2.973 2.377 1.00 0.00 S ATOM 0 H CYS A 18 0.114 -2.672 0.161 1.00 0.00 H new ATOM 0 HA CYS A 18 1.596 -4.891 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.191 -4.447 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.905 -2.951 2.722 1.00 0.00 H new ATOM 232 N SER A 19 -1.243 -5.218 -0.145 1.00 0.00 N ATOM 233 CA SER A 19 -2.254 -6.171 -0.589 1.00 0.00 C ATOM 234 C SER A 19 -3.275 -6.433 0.514 1.00 0.00 C ATOM 235 O SER A 19 -3.634 -7.579 0.786 1.00 0.00 O ATOM 236 CB SER A 19 -1.595 -7.485 -1.012 1.00 0.00 C ATOM 237 OG SER A 19 -0.582 -7.260 -1.977 1.00 0.00 O ATOM 0 H SER A 19 -1.264 -4.323 -0.634 1.00 0.00 H new ATOM 0 HA SER A 19 -2.773 -5.740 -1.446 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.167 -7.978 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.348 -8.158 -1.421 1.00 0.00 H new ATOM 0 HG SER A 19 -0.175 -8.115 -2.230 1.00 0.00 H new ATOM 243 N LYS A 20 -3.741 -5.361 1.147 1.00 0.00 N ATOM 244 CA LYS A 20 -4.722 -5.472 2.220 1.00 0.00 C ATOM 245 C LYS A 20 -6.092 -4.988 1.757 1.00 0.00 C ATOM 246 O LYS A 20 -6.201 -3.984 1.053 1.00 0.00 O ATOM 247 CB LYS A 20 -4.269 -4.664 3.438 1.00 0.00 C ATOM 248 CG LYS A 20 -5.262 -4.688 4.587 1.00 0.00 C ATOM 249 CD LYS A 20 -4.695 -4.020 5.829 1.00 0.00 C ATOM 250 CE LYS A 20 -3.679 -4.912 6.527 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.335 -6.026 7.266 1.00 0.00 N ATOM 0 H LYS A 20 -3.455 -4.405 0.935 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.802 -6.523 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.313 -5.054 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.101 -3.630 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.179 -4.181 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.528 -5.720 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.224 -3.077 5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.506 -3.782 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.989 -5.322 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.087 -4.315 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.629 -6.519 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.084 -5.643 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.751 -6.695 6.587 1.00 0.00 H new ATOM 265 N ALA A 21 -7.135 -5.708 2.157 1.00 0.00 N ATOM 266 CA ALA A 21 -8.498 -5.349 1.785 1.00 0.00 C ATOM 267 C ALA A 21 -9.188 -4.577 2.905 1.00 0.00 C ATOM 268 O ALA A 21 -8.801 -4.675 4.069 1.00 0.00 O ATOM 269 CB ALA A 21 -9.295 -6.597 1.434 1.00 0.00 C ATOM 0 H ALA A 21 -7.062 -6.543 2.738 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.451 -4.702 0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.311 -6.314 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.820 -7.108 0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.325 -7.264 2.296 1.00 0.00 H new ATOM 275 N PHE A 22 -10.210 -3.809 2.545 1.00 0.00 N ATOM 276 CA PHE A 22 -10.953 -3.018 3.519 1.00 0.00 C ATOM 277 C PHE A 22 -12.449 -3.049 3.219 1.00 0.00 C ATOM 278 O PHE A 22 -12.862 -3.304 2.087 1.00 0.00 O ATOM 279 CB PHE A 22 -10.452 -1.572 3.522 1.00 0.00 C ATOM 280 CG PHE A 22 -8.965 -1.453 3.698 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.105 -1.743 2.651 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.427 -1.052 4.910 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.736 -1.634 2.809 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.060 -0.941 5.074 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.213 -1.233 4.022 1.00 0.00 C ATOM 0 H PHE A 22 -10.543 -3.717 1.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.789 -3.454 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.738 -1.095 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.950 -1.025 4.323 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.509 -2.058 1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.084 -0.824 5.736 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.077 -1.862 1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.653 -0.626 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.144 -1.148 4.149 1.00 0.00 H new ATOM 295 N THR A 23 -13.257 -2.789 4.242 1.00 0.00 N ATOM 296 CA THR A 23 -14.706 -2.789 4.090 1.00 0.00 C ATOM 297 C THR A 23 -15.189 -1.507 3.420 1.00 0.00 C ATOM 298 O THR A 23 -16.054 -1.542 2.545 1.00 0.00 O ATOM 299 CB THR A 23 -15.414 -2.942 5.450 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.053 -1.859 6.314 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.048 -4.265 6.104 1.00 0.00 C ATOM 0 H THR A 23 -12.932 -2.576 5.185 1.00 0.00 H new ATOM 0 HA THR A 23 -14.957 -3.642 3.460 1.00 0.00 H new ATOM 0 HB THR A 23 -16.490 -2.926 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.508 -1.962 7.176 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.560 -4.351 7.063 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.351 -5.087 5.456 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.970 -4.307 6.263 1.00 0.00 H new ATOM 309 N GLN A 24 -14.623 -0.379 3.836 1.00 0.00 N ATOM 310 CA GLN A 24 -14.997 0.914 3.275 1.00 0.00 C ATOM 311 C GLN A 24 -13.819 1.552 2.545 1.00 0.00 C ATOM 312 O GLN A 24 -12.668 1.162 2.742 1.00 0.00 O ATOM 313 CB GLN A 24 -15.495 1.849 4.379 1.00 0.00 C ATOM 314 CG GLN A 24 -16.951 1.625 4.754 1.00 0.00 C ATOM 315 CD GLN A 24 -17.539 2.788 5.530 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.715 3.881 4.992 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.846 2.557 6.801 1.00 0.00 N ATOM 0 H GLN A 24 -13.905 -0.334 4.559 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.801 0.751 2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.875 1.714 5.265 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.367 2.882 4.055 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.535 1.465 3.848 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.033 0.716 5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.683 1.635 7.206 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.245 3.302 7.373 1.00 0.00 H new ATOM 326 N LYS A 25 -14.114 2.535 1.701 1.00 0.00 N ATOM 327 CA LYS A 25 -13.081 3.229 0.942 1.00 0.00 C ATOM 328 C LYS A 25 -12.273 4.156 1.845 1.00 0.00 C ATOM 329 O LYS A 25 -11.047 4.214 1.752 1.00 0.00 O ATOM 330 CB LYS A 25 -13.709 4.031 -0.199 1.00 0.00 C ATOM 331 CG LYS A 25 -14.692 5.090 0.270 1.00 0.00 C ATOM 332 CD LYS A 25 -15.162 5.963 -0.881 1.00 0.00 C ATOM 333 CE LYS A 25 -14.192 7.104 -1.148 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.144 6.721 -2.135 1.00 0.00 N ATOM 0 H LYS A 25 -15.062 2.869 1.525 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.408 2.481 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.917 4.512 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.221 3.346 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.551 4.609 0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.222 5.712 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.267 5.356 -1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.148 6.368 -0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.742 7.969 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.718 7.404 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.209 6.756 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.326 5.756 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.164 7.383 -2.937 1.00 0.00 H new ATOM 348 N ALA A 26 -12.968 4.878 2.718 1.00 0.00 N ATOM 349 CA ALA A 26 -12.314 5.799 3.639 1.00 0.00 C ATOM 350 C ALA A 26 -11.097 5.152 4.292 1.00 0.00 C ATOM 351 O ALA A 26 -10.073 5.803 4.501 1.00 0.00 O ATOM 352 CB ALA A 26 -13.297 6.270 4.700 1.00 0.00 C ATOM 0 H ALA A 26 -13.984 4.843 2.807 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.971 6.662 3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.795 6.957 5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.133 6.780 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.668 5.411 5.259 1.00 0.00 H new ATOM 358 N HIS A 27 -11.217 3.867 4.612 1.00 0.00 N ATOM 359 CA HIS A 27 -10.125 3.132 5.241 1.00 0.00 C ATOM 360 C HIS A 27 -8.974 2.924 4.262 1.00 0.00 C ATOM 361 O HIS A 27 -7.809 3.136 4.603 1.00 0.00 O ATOM 362 CB HIS A 27 -10.623 1.781 5.755 1.00 0.00 C ATOM 363 CG HIS A 27 -9.876 1.284 6.955 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.454 0.501 7.931 1.00 0.00 N ATOM 365 CD2 HIS A 27 -8.588 1.462 7.331 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.555 0.220 8.857 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.414 0.791 8.517 1.00 0.00 N ATOM 0 H HIS A 27 -12.058 3.314 4.446 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.760 3.721 6.082 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.681 1.864 6.004 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.541 1.045 4.956 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.837 2.026 6.798 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.724 -0.376 9.742 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.545 0.742 9.049 1.00 0.00 H new ATOM 375 N LEU A 28 -9.307 2.509 3.045 1.00 0.00 N ATOM 376 CA LEU A 28 -8.300 2.271 2.016 1.00 0.00 C ATOM 377 C LEU A 28 -7.569 3.562 1.662 1.00 0.00 C ATOM 378 O LEU A 28 -6.350 3.657 1.807 1.00 0.00 O ATOM 379 CB LEU A 28 -8.952 1.681 0.764 1.00 0.00 C ATOM 380 CG LEU A 28 -8.054 1.564 -0.468 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.097 0.391 -0.322 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.894 1.415 -1.728 1.00 0.00 C ATOM 0 H LEU A 28 -10.266 2.330 2.746 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.574 1.560 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.330 0.688 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.814 2.295 0.504 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.466 2.478 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.466 0.324 -1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.471 0.539 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.667 -0.532 -0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.238 1.333 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.508 0.518 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.538 2.287 -1.841 1.00 0.00 H new ATOM 394 N ALA A 29 -8.321 4.555 1.198 1.00 0.00 N ATOM 395 CA ALA A 29 -7.745 5.841 0.828 1.00 0.00 C ATOM 396 C ALA A 29 -6.875 6.397 1.951 1.00 0.00 C ATOM 397 O ALA A 29 -5.754 6.845 1.715 1.00 0.00 O ATOM 398 CB ALA A 29 -8.845 6.830 0.471 1.00 0.00 C ATOM 0 H ALA A 29 -9.331 4.493 1.070 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.111 5.689 -0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.400 7.786 0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.422 6.444 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.502 6.969 1.329 1.00 0.00 H new ATOM 404 N GLN A 30 -7.401 6.366 3.171 1.00 0.00 N ATOM 405 CA GLN A 30 -6.672 6.868 4.329 1.00 0.00 C ATOM 406 C GLN A 30 -5.377 6.091 4.536 1.00 0.00 C ATOM 407 O GLN A 30 -4.471 6.548 5.234 1.00 0.00 O ATOM 408 CB GLN A 30 -7.542 6.777 5.584 1.00 0.00 C ATOM 409 CG GLN A 30 -8.488 7.955 5.756 1.00 0.00 C ATOM 410 CD GLN A 30 -7.760 9.283 5.818 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.704 10.020 4.834 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.197 9.596 6.980 1.00 0.00 N ATOM 0 H GLN A 30 -8.329 5.999 3.383 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.421 7.913 4.144 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.125 5.857 5.546 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.896 6.710 6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.196 7.971 4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.068 7.820 6.669 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.268 8.955 7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.694 10.477 7.082 1.00 0.00 H new ATOM 421 N HIS A 31 -5.295 4.912 3.927 1.00 0.00 N ATOM 422 CA HIS A 31 -4.110 4.071 4.044 1.00 0.00 C ATOM 423 C HIS A 31 -3.150 4.320 2.885 1.00 0.00 C ATOM 424 O HIS A 31 -1.948 4.491 3.088 1.00 0.00 O ATOM 425 CB HIS A 31 -4.508 2.595 4.084 1.00 0.00 C ATOM 426 CG HIS A 31 -3.403 1.666 3.685 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.426 1.239 4.560 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.125 1.080 2.498 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.593 0.432 3.927 1.00 0.00 C ATOM 430 NE2 HIS A 31 -1.995 0.318 2.674 1.00 0.00 N ATOM 0 H HIS A 31 -6.036 4.518 3.347 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.603 4.328 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.837 2.343 5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.360 2.439 3.422 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.357 1.505 5.542 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.687 1.190 1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.730 -0.052 4.360 1.00 0.00 H new ATOM 438 N GLN A 32 -3.689 4.338 1.670 1.00 0.00 N ATOM 439 CA GLN A 32 -2.879 4.565 0.479 1.00 0.00 C ATOM 440 C GLN A 32 -1.856 5.671 0.718 1.00 0.00 C ATOM 441 O GLN A 32 -0.812 5.718 0.067 1.00 0.00 O ATOM 442 CB GLN A 32 -3.771 4.928 -0.709 1.00 0.00 C ATOM 443 CG GLN A 32 -4.287 3.720 -1.474 1.00 0.00 C ATOM 444 CD GLN A 32 -5.352 4.084 -2.490 1.00 0.00 C ATOM 445 OE1 GLN A 32 -6.200 4.940 -2.239 1.00 0.00 O ATOM 446 NE2 GLN A 32 -5.312 3.434 -3.648 1.00 0.00 N ATOM 0 H GLN A 32 -4.682 4.198 1.485 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.344 3.643 0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.620 5.510 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.211 5.568 -1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.455 3.235 -1.984 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.695 2.996 -0.769 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.591 2.732 -3.814 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.002 3.637 -4.371 1.00 0.00 H new ATOM 455 N LYS A 33 -2.162 6.560 1.657 1.00 0.00 N ATOM 456 CA LYS A 33 -1.270 7.666 1.984 1.00 0.00 C ATOM 457 C LYS A 33 -0.200 7.226 2.979 1.00 0.00 C ATOM 458 O LYS A 33 0.946 7.670 2.911 1.00 0.00 O ATOM 459 CB LYS A 33 -2.067 8.838 2.561 1.00 0.00 C ATOM 460 CG LYS A 33 -2.387 8.687 4.039 1.00 0.00 C ATOM 461 CD LYS A 33 -2.891 9.990 4.636 1.00 0.00 C ATOM 462 CE LYS A 33 -4.344 10.247 4.268 1.00 0.00 C ATOM 463 NZ LYS A 33 -4.733 11.665 4.500 1.00 0.00 N ATOM 0 H LYS A 33 -3.022 6.536 2.205 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.778 7.987 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.503 9.759 2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.999 8.942 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.140 7.910 4.172 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.495 8.362 4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.790 9.957 5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.274 10.816 4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.503 9.994 3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.988 9.593 4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.730 11.799 4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.605 11.900 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.135 12.288 3.920 1.00 0.00 H new ATOM 477 N THR A 34 -0.582 6.350 3.903 1.00 0.00 N ATOM 478 CA THR A 34 0.344 5.849 4.911 1.00 0.00 C ATOM 479 C THR A 34 1.589 5.253 4.266 1.00 0.00 C ATOM 480 O THR A 34 2.687 5.333 4.819 1.00 0.00 O ATOM 481 CB THR A 34 -0.319 4.783 5.803 1.00 0.00 C ATOM 482 OG1 THR A 34 0.266 4.804 7.110 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.165 3.397 5.195 1.00 0.00 C ATOM 0 H THR A 34 -1.527 5.973 3.974 1.00 0.00 H new ATOM 0 HA THR A 34 0.630 6.701 5.528 1.00 0.00 H new ATOM 0 HB THR A 34 -1.382 5.014 5.878 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.162 4.124 7.671 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.641 2.661 5.843 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.637 3.376 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.894 3.160 5.093 1.00 0.00 H new ATOM 491 N HIS A 35 1.413 4.655 3.092 1.00 0.00 N ATOM 492 CA HIS A 35 2.525 4.045 2.370 1.00 0.00 C ATOM 493 C HIS A 35 3.550 5.099 1.961 1.00 0.00 C ATOM 494 O HIS A 35 3.318 6.299 2.113 1.00 0.00 O ATOM 495 CB HIS A 35 2.013 3.306 1.133 1.00 0.00 C ATOM 496 CG HIS A 35 1.637 1.881 1.400 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.340 1.065 2.260 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.622 1.128 0.914 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.775 -0.129 2.292 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.730 -0.116 1.484 1.00 0.00 N ATOM 0 H HIS A 35 0.512 4.580 2.620 1.00 0.00 H new ATOM 0 HA HIS A 35 3.011 3.331 3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.145 3.834 0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.781 3.332 0.360 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.167 1.340 2.789 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.132 1.447 0.209 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.110 -0.972 2.879 1.00 0.00 H new ATOM 508 N THR A 36 4.685 4.642 1.441 1.00 0.00 N ATOM 509 CA THR A 36 5.746 5.545 1.011 1.00 0.00 C ATOM 510 C THR A 36 6.030 5.390 -0.479 1.00 0.00 C ATOM 511 O THR A 36 6.228 4.280 -0.971 1.00 0.00 O ATOM 512 CB THR A 36 7.046 5.298 1.798 1.00 0.00 C ATOM 513 OG1 THR A 36 6.794 5.394 3.205 1.00 0.00 O ATOM 514 CG2 THR A 36 8.118 6.301 1.401 1.00 0.00 C ATOM 0 H THR A 36 4.893 3.652 1.307 1.00 0.00 H new ATOM 0 HA THR A 36 5.397 6.559 1.208 1.00 0.00 H new ATOM 0 HB THR A 36 7.402 4.296 1.561 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.626 5.234 3.698 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.027 6.106 1.970 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.329 6.205 0.336 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.767 7.311 1.612 1.00 0.00 H new ATOM 522 N GLY A 37 6.048 6.511 -1.193 1.00 0.00 N ATOM 523 CA GLY A 37 6.310 6.478 -2.620 1.00 0.00 C ATOM 524 C GLY A 37 6.133 7.834 -3.274 1.00 0.00 C ATOM 525 O GLY A 37 5.089 8.469 -3.127 1.00 0.00 O ATOM 0 H GLY A 37 5.886 7.442 -0.809 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.327 6.126 -2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.640 5.760 -3.093 1.00 0.00 H new ATOM 529 N GLU A 38 7.156 8.279 -3.997 1.00 0.00 N ATOM 530 CA GLU A 38 7.108 9.570 -4.673 1.00 0.00 C ATOM 531 C GLU A 38 6.886 9.391 -6.172 1.00 0.00 C ATOM 532 O GLU A 38 7.362 10.187 -6.981 1.00 0.00 O ATOM 533 CB GLU A 38 8.403 10.348 -4.427 1.00 0.00 C ATOM 534 CG GLU A 38 8.582 10.791 -2.985 1.00 0.00 C ATOM 535 CD GLU A 38 10.019 11.151 -2.659 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.585 12.017 -3.358 1.00 0.00 O ATOM 537 OE2 GLU A 38 10.576 10.567 -1.707 1.00 0.00 O ATOM 0 H GLU A 38 8.027 7.765 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 38 6.270 10.135 -4.264 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.251 9.726 -4.715 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.418 11.226 -5.073 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.943 11.652 -2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.251 9.993 -2.320 1.00 0.00 H new ATOM 544 N LYS A 39 6.160 8.339 -6.535 1.00 0.00 N ATOM 545 CA LYS A 39 5.873 8.054 -7.936 1.00 0.00 C ATOM 546 C LYS A 39 5.444 9.319 -8.672 1.00 0.00 C ATOM 547 O LYS A 39 4.910 10.259 -8.082 1.00 0.00 O ATOM 548 CB LYS A 39 4.778 6.990 -8.047 1.00 0.00 C ATOM 549 CG LYS A 39 3.372 7.547 -7.906 1.00 0.00 C ATOM 550 CD LYS A 39 3.069 7.938 -6.469 1.00 0.00 C ATOM 551 CE LYS A 39 1.667 8.510 -6.331 1.00 0.00 C ATOM 552 NZ LYS A 39 1.190 8.477 -4.921 1.00 0.00 N ATOM 0 H LYS A 39 5.759 7.669 -5.878 1.00 0.00 H new ATOM 0 HA LYS A 39 6.785 7.678 -8.399 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.866 6.489 -9.011 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.939 6.234 -7.279 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.258 8.417 -8.553 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.650 6.803 -8.242 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.172 7.065 -5.824 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.798 8.674 -6.129 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.657 9.538 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.980 7.943 -6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.231 8.876 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.175 7.494 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.831 9.039 -4.325 1.00 0.00 H new ATOM 566 N PRO A 40 5.681 9.346 -9.992 1.00 0.00 N ATOM 567 CA PRO A 40 5.324 10.489 -10.837 1.00 0.00 C ATOM 568 C PRO A 40 3.816 10.638 -11.005 1.00 0.00 C ATOM 569 O PRO A 40 3.046 9.784 -10.567 1.00 0.00 O ATOM 570 CB PRO A 40 5.982 10.157 -12.179 1.00 0.00 C ATOM 571 CG PRO A 40 6.089 8.671 -12.191 1.00 0.00 C ATOM 572 CD PRO A 40 6.313 8.261 -10.761 1.00 0.00 C ATOM 0 HA PRO A 40 5.656 11.434 -10.406 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.382 10.517 -13.014 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.962 10.625 -12.266 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.181 8.217 -12.590 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.913 8.344 -12.825 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.856 7.296 -10.544 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.374 8.171 -10.530 1.00 0.00 H new ATOM 580 N SER A 41 3.401 11.728 -11.643 1.00 0.00 N ATOM 581 CA SER A 41 1.984 11.991 -11.866 1.00 0.00 C ATOM 582 C SER A 41 1.639 11.884 -13.348 1.00 0.00 C ATOM 583 O SER A 41 1.531 12.892 -14.046 1.00 0.00 O ATOM 584 CB SER A 41 1.612 13.379 -11.342 1.00 0.00 C ATOM 585 OG SER A 41 2.021 13.543 -9.995 1.00 0.00 O ATOM 0 H SER A 41 4.026 12.443 -12.015 1.00 0.00 H new ATOM 0 HA SER A 41 1.410 11.241 -11.322 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.080 14.143 -11.963 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.534 13.523 -11.418 1.00 0.00 H new ATOM 0 HG SER A 41 1.773 14.439 -9.685 1.00 0.00 H new ATOM 591 N GLY A 42 1.465 10.654 -13.822 1.00 0.00 N ATOM 592 CA GLY A 42 1.134 10.437 -15.218 1.00 0.00 C ATOM 593 C GLY A 42 2.201 10.966 -16.156 1.00 0.00 C ATOM 594 O GLY A 42 2.841 11.983 -15.892 1.00 0.00 O ATOM 0 H GLY A 42 1.547 9.804 -13.264 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.996 9.370 -15.394 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.184 10.922 -15.443 1.00 0.00 H new ATOM 598 N PRO A 43 2.405 10.264 -17.281 1.00 0.00 N ATOM 599 CA PRO A 43 3.403 10.649 -18.283 1.00 0.00 C ATOM 600 C PRO A 43 3.013 11.920 -19.031 1.00 0.00 C ATOM 601 O PRO A 43 3.838 12.529 -19.711 1.00 0.00 O ATOM 602 CB PRO A 43 3.426 9.453 -19.238 1.00 0.00 C ATOM 603 CG PRO A 43 2.083 8.826 -19.093 1.00 0.00 C ATOM 604 CD PRO A 43 1.678 9.041 -17.660 1.00 0.00 C ATOM 0 HA PRO A 43 4.370 10.870 -17.831 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.606 9.770 -20.265 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.220 8.753 -18.977 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.364 9.281 -19.774 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.120 7.763 -19.333 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.600 9.167 -17.562 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.958 8.196 -17.032 1.00 0.00 H new ATOM 612 N SER A 44 1.751 12.315 -18.898 1.00 0.00 N ATOM 613 CA SER A 44 1.251 13.512 -19.564 1.00 0.00 C ATOM 614 C SER A 44 0.007 14.046 -18.860 1.00 0.00 C ATOM 615 O SER A 44 -0.801 13.279 -18.337 1.00 0.00 O ATOM 616 CB SER A 44 0.931 13.210 -21.030 1.00 0.00 C ATOM 617 OG SER A 44 0.472 14.371 -21.701 1.00 0.00 O ATOM 0 H SER A 44 1.056 11.824 -18.335 1.00 0.00 H new ATOM 0 HA SER A 44 2.029 14.274 -19.519 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.821 12.826 -21.528 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.172 12.429 -21.087 1.00 0.00 H new ATOM 0 HG SER A 44 0.276 14.152 -22.636 1.00 0.00 H new ATOM 623 N SER A 45 -0.139 15.367 -18.851 1.00 0.00 N ATOM 624 CA SER A 45 -1.282 16.005 -18.208 1.00 0.00 C ATOM 625 C SER A 45 -1.333 15.659 -16.724 1.00 0.00 C ATOM 626 O SER A 45 -2.349 15.181 -16.221 1.00 0.00 O ATOM 627 CB SER A 45 -2.583 15.576 -18.889 1.00 0.00 C ATOM 628 OG SER A 45 -3.698 16.247 -18.329 1.00 0.00 O ATOM 0 H SER A 45 0.520 16.016 -19.281 1.00 0.00 H new ATOM 0 HA SER A 45 -1.168 17.084 -18.308 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.525 15.789 -19.957 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.713 14.499 -18.785 1.00 0.00 H new ATOM 0 HG SER A 45 -3.702 16.120 -17.357 1.00 0.00 H new ATOM 634 N GLY A 46 -0.228 15.905 -16.026 1.00 0.00 N ATOM 635 CA GLY A 46 -0.167 15.614 -14.606 1.00 0.00 C ATOM 636 C GLY A 46 0.256 16.816 -13.785 1.00 0.00 C ATOM 637 O GLY A 46 1.455 17.048 -13.637 1.00 0.00 O ATOM 0 H GLY A 46 0.626 16.301 -16.419 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.144 15.272 -14.266 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.534 14.797 -14.436 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.161 -0.896 1.386 1.00 0.00 ZN