USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 15:sc= 0.51 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.02) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0167) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-2.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.62 K(o=-0.62,f=-0.082) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -1.39 (180deg=-1.97!) USER MOD Single : A 34 THR OG1 : rot -66:sc= 1.23 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot -57:sc= 0.764 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.321 -34.732 -3.840 1.00 0.00 N ATOM 2 CA GLY A 1 -12.319 -33.488 -3.092 1.00 0.00 C ATOM 3 C GLY A 1 -12.255 -32.271 -3.993 1.00 0.00 C ATOM 4 O GLY A 1 -11.199 -31.656 -4.143 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.366 -35.534 -3.180 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.147 -34.756 -4.471 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.451 -34.798 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.218 -33.435 -2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.468 -33.478 -2.412 1.00 0.00 H new ATOM 8 N SER A 2 -13.387 -31.922 -4.596 1.00 0.00 N ATOM 9 CA SER A 2 -13.454 -30.774 -5.492 1.00 0.00 C ATOM 10 C SER A 2 -13.904 -29.524 -4.741 1.00 0.00 C ATOM 11 O SER A 2 -15.100 -29.260 -4.614 1.00 0.00 O ATOM 12 CB SER A 2 -14.412 -31.059 -6.651 1.00 0.00 C ATOM 13 OG SER A 2 -14.033 -32.233 -7.348 1.00 0.00 O ATOM 0 H SER A 2 -14.271 -32.418 -4.480 1.00 0.00 H new ATOM 0 HA SER A 2 -12.455 -30.597 -5.891 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.427 -31.170 -6.269 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.421 -30.212 -7.337 1.00 0.00 H new ATOM 0 HG SER A 2 -14.661 -32.395 -8.083 1.00 0.00 H new ATOM 19 N SER A 3 -12.937 -28.759 -4.244 1.00 0.00 N ATOM 20 CA SER A 3 -13.233 -27.539 -3.502 1.00 0.00 C ATOM 21 C SER A 3 -12.509 -26.343 -4.113 1.00 0.00 C ATOM 22 O SER A 3 -11.401 -26.472 -4.631 1.00 0.00 O ATOM 23 CB SER A 3 -12.829 -27.700 -2.035 1.00 0.00 C ATOM 24 OG SER A 3 -11.421 -27.663 -1.887 1.00 0.00 O ATOM 0 H SER A 3 -11.942 -28.962 -4.342 1.00 0.00 H new ATOM 0 HA SER A 3 -14.307 -27.359 -3.558 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.281 -26.906 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.214 -28.645 -1.650 1.00 0.00 H new ATOM 0 HG SER A 3 -11.189 -27.766 -0.941 1.00 0.00 H new ATOM 30 N GLY A 4 -13.146 -25.177 -4.046 1.00 0.00 N ATOM 31 CA GLY A 4 -12.549 -23.974 -4.596 1.00 0.00 C ATOM 32 C GLY A 4 -12.623 -22.801 -3.639 1.00 0.00 C ATOM 33 O GLY A 4 -12.358 -22.946 -2.446 1.00 0.00 O ATOM 0 H GLY A 4 -14.064 -25.045 -3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.506 -24.171 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.055 -23.713 -5.526 1.00 0.00 H new ATOM 37 N SER A 5 -12.984 -21.634 -4.163 1.00 0.00 N ATOM 38 CA SER A 5 -13.086 -20.429 -3.348 1.00 0.00 C ATOM 39 C SER A 5 -11.916 -20.330 -2.374 1.00 0.00 C ATOM 40 O SER A 5 -12.093 -19.981 -1.207 1.00 0.00 O ATOM 41 CB SER A 5 -14.408 -20.421 -2.577 1.00 0.00 C ATOM 42 OG SER A 5 -14.479 -21.511 -1.674 1.00 0.00 O ATOM 0 H SER A 5 -13.211 -21.497 -5.148 1.00 0.00 H new ATOM 0 HA SER A 5 -13.055 -19.566 -4.014 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.507 -19.484 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.241 -20.470 -3.278 1.00 0.00 H new ATOM 0 HG SER A 5 -13.587 -21.902 -1.562 1.00 0.00 H new ATOM 48 N SER A 6 -10.720 -20.640 -2.864 1.00 0.00 N ATOM 49 CA SER A 6 -9.519 -20.591 -2.037 1.00 0.00 C ATOM 50 C SER A 6 -8.509 -19.599 -2.605 1.00 0.00 C ATOM 51 O SER A 6 -8.628 -19.161 -3.749 1.00 0.00 O ATOM 52 CB SER A 6 -8.886 -21.980 -1.937 1.00 0.00 C ATOM 53 OG SER A 6 -8.488 -22.452 -3.213 1.00 0.00 O ATOM 0 H SER A 6 -10.556 -20.928 -3.829 1.00 0.00 H new ATOM 0 HA SER A 6 -9.807 -20.259 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.022 -21.942 -1.274 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.598 -22.676 -1.494 1.00 0.00 H new ATOM 0 HG SER A 6 -8.085 -23.341 -3.122 1.00 0.00 H new ATOM 59 N GLY A 7 -7.514 -19.248 -1.796 1.00 0.00 N ATOM 60 CA GLY A 7 -6.497 -18.310 -2.234 1.00 0.00 C ATOM 61 C GLY A 7 -7.044 -16.909 -2.425 1.00 0.00 C ATOM 62 O GLY A 7 -7.434 -16.532 -3.531 1.00 0.00 O ATOM 0 H GLY A 7 -7.394 -19.597 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.690 -18.285 -1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.065 -18.659 -3.172 1.00 0.00 H new ATOM 66 N HIS A 8 -7.075 -16.135 -1.345 1.00 0.00 N ATOM 67 CA HIS A 8 -7.580 -14.767 -1.399 1.00 0.00 C ATOM 68 C HIS A 8 -6.491 -13.804 -1.859 1.00 0.00 C ATOM 69 O HIS A 8 -6.351 -12.705 -1.321 1.00 0.00 O ATOM 70 CB HIS A 8 -8.108 -14.342 -0.028 1.00 0.00 C ATOM 71 CG HIS A 8 -9.084 -15.311 0.565 1.00 0.00 C ATOM 72 ND1 HIS A 8 -10.423 -15.026 0.727 1.00 0.00 N ATOM 73 CD2 HIS A 8 -8.910 -16.569 1.034 1.00 0.00 C ATOM 74 CE1 HIS A 8 -11.030 -16.065 1.272 1.00 0.00 C ATOM 75 NE2 HIS A 8 -10.134 -17.015 1.468 1.00 0.00 N ATOM 0 H HIS A 8 -6.757 -16.431 -0.422 1.00 0.00 H new ATOM 0 HA HIS A 8 -8.397 -14.735 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.267 -14.222 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -8.586 -13.367 -0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -7.981 -17.119 1.062 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -12.080 -16.127 1.516 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -10.321 -17.931 1.876 1.00 0.00 H new ATOM 83 N THR A 9 -5.719 -14.223 -2.857 1.00 0.00 N ATOM 84 CA THR A 9 -4.641 -13.399 -3.388 1.00 0.00 C ATOM 85 C THR A 9 -5.180 -12.332 -4.335 1.00 0.00 C ATOM 86 O THR A 9 -6.089 -12.591 -5.124 1.00 0.00 O ATOM 87 CB THR A 9 -3.597 -14.251 -4.134 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.220 -14.953 -5.216 1.00 0.00 O ATOM 89 CG2 THR A 9 -2.937 -15.246 -3.191 1.00 0.00 C ATOM 0 H THR A 9 -5.821 -15.129 -3.314 1.00 0.00 H new ATOM 0 HA THR A 9 -4.163 -12.917 -2.535 1.00 0.00 H new ATOM 0 HB THR A 9 -2.830 -13.584 -4.528 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.549 -15.491 -5.686 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.204 -15.836 -3.740 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.439 -14.708 -2.385 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.695 -15.908 -2.772 1.00 0.00 H new ATOM 97 N ARG A 10 -4.613 -11.133 -4.252 1.00 0.00 N ATOM 98 CA ARG A 10 -5.037 -10.027 -5.102 1.00 0.00 C ATOM 99 C ARG A 10 -6.499 -9.673 -4.844 1.00 0.00 C ATOM 100 O ARG A 10 -7.250 -9.374 -5.773 1.00 0.00 O ATOM 101 CB ARG A 10 -4.841 -10.384 -6.577 1.00 0.00 C ATOM 102 CG ARG A 10 -4.679 -9.173 -7.481 1.00 0.00 C ATOM 103 CD ARG A 10 -3.825 -9.495 -8.697 1.00 0.00 C ATOM 104 NE ARG A 10 -4.466 -10.471 -9.573 1.00 0.00 N ATOM 105 CZ ARG A 10 -5.493 -10.185 -10.365 1.00 0.00 C ATOM 106 NH1 ARG A 10 -5.993 -8.957 -10.391 1.00 0.00 N ATOM 107 NH2 ARG A 10 -6.023 -11.128 -11.134 1.00 0.00 N ATOM 0 H ARG A 10 -3.859 -10.903 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.422 -9.160 -4.860 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.961 -11.020 -6.674 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.696 -10.969 -6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.660 -8.826 -7.806 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.222 -8.358 -6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.630 -8.580 -9.256 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.859 -9.881 -8.370 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.105 -11.425 -9.577 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.589 -8.229 -9.802 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.782 -8.740 -11.000 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.642 -12.074 -11.117 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.812 -10.907 -11.742 1.00 0.00 H new ATOM 121 N LYS A 11 -6.896 -9.709 -3.577 1.00 0.00 N ATOM 122 CA LYS A 11 -8.267 -9.392 -3.195 1.00 0.00 C ATOM 123 C LYS A 11 -8.322 -8.097 -2.390 1.00 0.00 C ATOM 124 O LYS A 11 -9.397 -7.648 -1.991 1.00 0.00 O ATOM 125 CB LYS A 11 -8.870 -10.538 -2.379 1.00 0.00 C ATOM 126 CG LYS A 11 -10.388 -10.562 -2.393 1.00 0.00 C ATOM 127 CD LYS A 11 -10.927 -10.999 -3.744 1.00 0.00 C ATOM 128 CE LYS A 11 -10.910 -12.513 -3.888 1.00 0.00 C ATOM 129 NZ LYS A 11 -10.955 -12.936 -5.315 1.00 0.00 N ATOM 0 H LYS A 11 -6.287 -9.955 -2.796 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.849 -9.258 -4.107 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.497 -11.485 -2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.526 -10.459 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.749 -11.240 -1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.771 -9.570 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.946 -10.632 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.330 -10.550 -4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.010 -12.912 -3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.762 -12.938 -3.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.942 -13.974 -5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.826 -12.577 -5.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.129 -12.552 -5.817 1.00 0.00 H new ATOM 143 N ARG A 12 -7.157 -7.501 -2.157 1.00 0.00 N ATOM 144 CA ARG A 12 -7.074 -6.258 -1.400 1.00 0.00 C ATOM 145 C ARG A 12 -5.956 -5.369 -1.937 1.00 0.00 C ATOM 146 O ARG A 12 -4.906 -5.858 -2.355 1.00 0.00 O ATOM 147 CB ARG A 12 -6.837 -6.553 0.083 1.00 0.00 C ATOM 148 CG ARG A 12 -7.887 -7.465 0.697 1.00 0.00 C ATOM 149 CD ARG A 12 -7.697 -7.598 2.200 1.00 0.00 C ATOM 150 NE ARG A 12 -8.545 -8.644 2.768 1.00 0.00 N ATOM 151 CZ ARG A 12 -9.815 -8.456 3.108 1.00 0.00 C ATOM 152 NH1 ARG A 12 -10.382 -7.270 2.939 1.00 0.00 N ATOM 153 NH2 ARG A 12 -10.521 -9.457 3.619 1.00 0.00 N ATOM 0 H ARG A 12 -6.259 -7.859 -2.481 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.021 -5.730 -1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.855 -7.012 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.818 -5.612 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.881 -7.070 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.832 -8.450 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.652 -7.822 2.415 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.925 -6.646 2.680 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.139 -9.569 2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.843 -6.498 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.358 -7.129 3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.088 -10.371 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.496 -9.312 3.880 1.00 0.00 H new ATOM 167 N TYR A 13 -6.189 -4.061 -1.922 1.00 0.00 N ATOM 168 CA TYR A 13 -5.204 -3.104 -2.410 1.00 0.00 C ATOM 169 C TYR A 13 -3.893 -3.229 -1.639 1.00 0.00 C ATOM 170 O TYR A 13 -3.885 -3.259 -0.409 1.00 0.00 O ATOM 171 CB TYR A 13 -5.744 -1.678 -2.291 1.00 0.00 C ATOM 172 CG TYR A 13 -7.164 -1.525 -2.788 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.244 -1.842 -1.975 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.424 -1.061 -4.072 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.543 -1.704 -2.425 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.719 -0.919 -4.531 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.775 -1.242 -3.704 1.00 0.00 C ATOM 178 OH TYR A 13 -11.067 -1.102 -4.156 1.00 0.00 O ATOM 0 H TYR A 13 -7.052 -3.640 -1.577 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.010 -3.326 -3.459 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.698 -1.367 -1.247 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.097 -1.005 -2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.065 -2.203 -0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.600 -0.807 -4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.371 -1.956 -1.780 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.904 -0.557 -5.532 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.057 -0.765 -5.076 1.00 0.00 H new ATOM 188 N GLU A 14 -2.787 -3.303 -2.373 1.00 0.00 N ATOM 189 CA GLU A 14 -1.470 -3.425 -1.758 1.00 0.00 C ATOM 190 C GLU A 14 -0.573 -2.257 -2.156 1.00 0.00 C ATOM 191 O GLU A 14 -0.568 -1.829 -3.311 1.00 0.00 O ATOM 192 CB GLU A 14 -0.815 -4.747 -2.164 1.00 0.00 C ATOM 193 CG GLU A 14 0.220 -5.244 -1.168 1.00 0.00 C ATOM 194 CD GLU A 14 1.080 -6.360 -1.729 1.00 0.00 C ATOM 195 OE1 GLU A 14 1.449 -6.282 -2.919 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.384 -7.310 -0.978 1.00 0.00 O ATOM 0 H GLU A 14 -2.777 -3.281 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.599 -3.408 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.589 -5.506 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.340 -4.624 -3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.859 -4.413 -0.869 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.286 -5.597 -0.269 1.00 0.00 H new ATOM 203 N CYS A 15 0.184 -1.745 -1.192 1.00 0.00 N ATOM 204 CA CYS A 15 1.085 -0.625 -1.440 1.00 0.00 C ATOM 205 C CYS A 15 2.395 -1.108 -2.055 1.00 0.00 C ATOM 206 O CYS A 15 3.173 -1.812 -1.411 1.00 0.00 O ATOM 207 CB CYS A 15 1.367 0.127 -0.137 1.00 0.00 C ATOM 208 SG CYS A 15 1.958 1.833 -0.378 1.00 0.00 S ATOM 0 H CYS A 15 0.192 -2.088 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 15 0.600 0.051 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.456 0.150 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.111 -0.427 0.436 1.00 0.00 H new ATOM 213 N SER A 16 2.633 -0.723 -3.305 1.00 0.00 N ATOM 214 CA SER A 16 3.847 -1.118 -4.009 1.00 0.00 C ATOM 215 C SER A 16 5.048 -0.322 -3.510 1.00 0.00 C ATOM 216 O SER A 16 6.154 -0.448 -4.036 1.00 0.00 O ATOM 217 CB SER A 16 3.676 -0.916 -5.516 1.00 0.00 C ATOM 218 OG SER A 16 4.482 -1.824 -6.247 1.00 0.00 O ATOM 0 H SER A 16 2.001 -0.138 -3.851 1.00 0.00 H new ATOM 0 HA SER A 16 4.026 -2.174 -3.809 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.629 -1.053 -5.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.943 0.107 -5.782 1.00 0.00 H new ATOM 0 HG SER A 16 4.354 -1.676 -7.207 1.00 0.00 H new ATOM 224 N LYS A 17 4.823 0.500 -2.491 1.00 0.00 N ATOM 225 CA LYS A 17 5.885 1.318 -1.917 1.00 0.00 C ATOM 226 C LYS A 17 6.487 0.645 -0.688 1.00 0.00 C ATOM 227 O LYS A 17 7.704 0.490 -0.586 1.00 0.00 O ATOM 228 CB LYS A 17 5.347 2.701 -1.543 1.00 0.00 C ATOM 229 CG LYS A 17 5.266 3.661 -2.717 1.00 0.00 C ATOM 230 CD LYS A 17 4.023 3.414 -3.555 1.00 0.00 C ATOM 231 CE LYS A 17 4.145 4.046 -4.933 1.00 0.00 C ATOM 232 NZ LYS A 17 4.293 5.526 -4.854 1.00 0.00 N ATOM 0 H LYS A 17 3.913 0.618 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 17 6.668 1.431 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.354 2.589 -1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.986 3.134 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.260 4.687 -2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.154 3.551 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.860 2.341 -3.659 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.151 3.821 -3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.005 3.622 -5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.263 3.800 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.254 5.930 -5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.522 5.922 -4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.207 5.761 -4.416 1.00 0.00 H new ATOM 246 N CYS A 18 5.626 0.246 0.243 1.00 0.00 N ATOM 247 CA CYS A 18 6.072 -0.411 1.465 1.00 0.00 C ATOM 248 C CYS A 18 5.646 -1.876 1.482 1.00 0.00 C ATOM 249 O CYS A 18 6.011 -2.629 2.384 1.00 0.00 O ATOM 250 CB CYS A 18 5.508 0.309 2.692 1.00 0.00 C ATOM 251 SG CYS A 18 3.689 0.407 2.725 1.00 0.00 S ATOM 0 H CYS A 18 4.616 0.367 0.174 1.00 0.00 H new ATOM 0 HA CYS A 18 7.161 -0.367 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.850 -0.205 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.916 1.319 2.727 1.00 0.00 H new ATOM 256 N GLN A 19 4.871 -2.273 0.477 1.00 0.00 N ATOM 257 CA GLN A 19 4.395 -3.647 0.376 1.00 0.00 C ATOM 258 C GLN A 19 3.454 -3.983 1.528 1.00 0.00 C ATOM 259 O GLN A 19 3.629 -4.991 2.212 1.00 0.00 O ATOM 260 CB GLN A 19 5.576 -4.619 0.366 1.00 0.00 C ATOM 261 CG GLN A 19 6.587 -4.336 -0.733 1.00 0.00 C ATOM 262 CD GLN A 19 7.988 -4.787 -0.367 1.00 0.00 C ATOM 263 OE1 GLN A 19 8.168 -5.770 0.352 1.00 0.00 O ATOM 264 NE2 GLN A 19 8.989 -4.068 -0.861 1.00 0.00 N ATOM 0 H GLN A 19 4.560 -1.662 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 19 3.844 -3.746 -0.559 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.080 -4.576 1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.199 -5.635 0.249 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.274 -4.840 -1.648 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.597 -3.267 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.793 -3.261 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.953 -4.323 -0.649 1.00 0.00 H new ATOM 273 N ALA A 20 2.456 -3.131 1.739 1.00 0.00 N ATOM 274 CA ALA A 20 1.486 -3.339 2.807 1.00 0.00 C ATOM 275 C ALA A 20 0.115 -3.694 2.243 1.00 0.00 C ATOM 276 O ALA A 20 -0.076 -3.736 1.027 1.00 0.00 O ATOM 277 CB ALA A 20 1.393 -2.098 3.684 1.00 0.00 C ATOM 0 H ALA A 20 2.298 -2.290 1.184 1.00 0.00 H new ATOM 0 HA ALA A 20 1.827 -4.177 3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.665 -2.267 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.368 -1.890 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.079 -1.247 3.079 1.00 0.00 H new ATOM 283 N THR A 21 -0.838 -3.951 3.134 1.00 0.00 N ATOM 284 CA THR A 21 -2.191 -4.306 2.725 1.00 0.00 C ATOM 285 C THR A 21 -3.221 -3.393 3.382 1.00 0.00 C ATOM 286 O THR A 21 -3.055 -2.978 4.529 1.00 0.00 O ATOM 287 CB THR A 21 -2.520 -5.769 3.077 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.464 -5.956 4.495 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.548 -6.721 2.396 1.00 0.00 C ATOM 0 H THR A 21 -0.697 -3.920 4.144 1.00 0.00 H new ATOM 0 HA THR A 21 -2.236 -4.182 1.643 1.00 0.00 H new ATOM 0 HB THR A 21 -3.527 -5.988 2.722 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.676 -6.888 4.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.800 -7.748 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.614 -6.597 1.315 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.532 -6.501 2.725 1.00 0.00 H new ATOM 297 N PHE A 22 -4.284 -3.084 2.647 1.00 0.00 N ATOM 298 CA PHE A 22 -5.341 -2.220 3.159 1.00 0.00 C ATOM 299 C PHE A 22 -6.717 -2.756 2.773 1.00 0.00 C ATOM 300 O PHE A 22 -6.836 -3.625 1.911 1.00 0.00 O ATOM 301 CB PHE A 22 -5.168 -0.796 2.626 1.00 0.00 C ATOM 302 CG PHE A 22 -3.897 -0.137 3.080 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.785 0.374 4.363 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.814 -0.028 2.223 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.617 0.981 4.782 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.643 0.578 2.636 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.544 1.083 3.918 1.00 0.00 C ATOM 0 H PHE A 22 -4.436 -3.419 1.696 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.268 -2.205 4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.187 -0.820 1.536 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.016 -0.191 2.946 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.620 0.297 5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.886 -0.422 1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.543 1.376 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.806 0.657 1.958 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.630 1.557 4.244 1.00 0.00 H new ATOM 317 N ASN A 23 -7.753 -2.230 3.418 1.00 0.00 N ATOM 318 CA ASN A 23 -9.121 -2.655 3.143 1.00 0.00 C ATOM 319 C ASN A 23 -9.873 -1.590 2.352 1.00 0.00 C ATOM 320 O ASN A 23 -10.581 -1.898 1.392 1.00 0.00 O ATOM 321 CB ASN A 23 -9.857 -2.950 4.452 1.00 0.00 C ATOM 322 CG ASN A 23 -9.377 -4.230 5.110 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.366 -4.806 4.708 1.00 0.00 O ATOM 324 ND2 ASN A 23 -10.103 -4.680 6.127 1.00 0.00 N ATOM 0 H ASN A 23 -7.671 -1.509 4.135 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.080 -3.565 2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.717 -2.116 5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.927 -3.025 4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.830 -5.536 6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.934 -4.169 6.426 1.00 0.00 H new ATOM 331 N LEU A 24 -9.716 -0.336 2.761 1.00 0.00 N ATOM 332 CA LEU A 24 -10.380 0.776 2.090 1.00 0.00 C ATOM 333 C LEU A 24 -9.467 1.402 1.040 1.00 0.00 C ATOM 334 O LEU A 24 -8.346 1.810 1.342 1.00 0.00 O ATOM 335 CB LEU A 24 -10.802 1.835 3.111 1.00 0.00 C ATOM 336 CG LEU A 24 -12.198 1.668 3.712 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.381 2.596 4.903 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.267 1.929 2.660 1.00 0.00 C ATOM 0 H LEU A 24 -9.135 -0.064 3.554 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.267 0.388 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.076 1.837 3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.748 2.813 2.633 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.302 0.640 4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.380 2.463 5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.638 2.361 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.256 3.630 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.254 1.806 3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.164 2.946 2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.149 1.223 1.838 1.00 0.00 H new ATOM 350 N ARG A 25 -9.957 1.476 -0.194 1.00 0.00 N ATOM 351 CA ARG A 25 -9.186 2.053 -1.288 1.00 0.00 C ATOM 352 C ARG A 25 -8.797 3.495 -0.978 1.00 0.00 C ATOM 353 O ARG A 25 -7.872 4.043 -1.578 1.00 0.00 O ATOM 354 CB ARG A 25 -9.988 1.998 -2.590 1.00 0.00 C ATOM 355 CG ARG A 25 -9.199 2.443 -3.810 1.00 0.00 C ATOM 356 CD ARG A 25 -10.087 2.546 -5.040 1.00 0.00 C ATOM 357 NE ARG A 25 -11.190 3.482 -4.843 1.00 0.00 N ATOM 358 CZ ARG A 25 -12.324 3.438 -5.532 1.00 0.00 C ATOM 359 NH1 ARG A 25 -12.505 2.507 -6.459 1.00 0.00 N ATOM 360 NH2 ARG A 25 -13.282 4.325 -5.295 1.00 0.00 N ATOM 0 H ARG A 25 -10.884 1.144 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.275 1.467 -1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.340 0.978 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.872 2.628 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.736 3.410 -3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.392 1.736 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.489 2.866 -5.893 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.486 1.561 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.083 4.210 -4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.772 1.822 -6.644 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.377 2.476 -6.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.148 5.042 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.152 4.289 -5.825 1.00 0.00 H new ATOM 374 N LYS A 26 -9.511 4.106 -0.038 1.00 0.00 N ATOM 375 CA LYS A 26 -9.242 5.484 0.353 1.00 0.00 C ATOM 376 C LYS A 26 -8.087 5.552 1.348 1.00 0.00 C ATOM 377 O LYS A 26 -7.414 6.576 1.463 1.00 0.00 O ATOM 378 CB LYS A 26 -10.494 6.116 0.965 1.00 0.00 C ATOM 379 CG LYS A 26 -10.657 5.831 2.448 1.00 0.00 C ATOM 380 CD LYS A 26 -9.977 6.892 3.297 1.00 0.00 C ATOM 381 CE LYS A 26 -10.924 8.036 3.623 1.00 0.00 C ATOM 382 NZ LYS A 26 -10.201 9.212 4.182 1.00 0.00 N ATOM 0 H LYS A 26 -10.281 3.667 0.467 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.961 6.041 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.458 7.195 0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.372 5.749 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.717 5.789 2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.236 4.853 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.615 6.443 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.106 7.279 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.458 8.333 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.672 7.696 4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.881 9.970 4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.712 8.935 5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.505 9.553 3.489 1.00 0.00 H new ATOM 396 N HIS A 27 -7.864 4.455 2.064 1.00 0.00 N ATOM 397 CA HIS A 27 -6.789 4.389 3.047 1.00 0.00 C ATOM 398 C HIS A 27 -5.426 4.497 2.371 1.00 0.00 C ATOM 399 O HIS A 27 -4.487 5.068 2.928 1.00 0.00 O ATOM 400 CB HIS A 27 -6.875 3.086 3.842 1.00 0.00 C ATOM 401 CG HIS A 27 -7.750 3.180 5.054 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.465 2.537 6.240 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.909 3.849 5.259 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.412 2.805 7.121 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.300 3.599 6.551 1.00 0.00 N ATOM 0 H HIS A 27 -8.413 3.600 1.982 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.903 5.231 3.730 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.253 2.297 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.872 2.791 4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.429 4.465 4.540 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.453 2.437 8.136 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.140 3.967 6.998 1.00 0.00 H new ATOM 413 N LEU A 28 -5.323 3.945 1.167 1.00 0.00 N ATOM 414 CA LEU A 28 -4.074 3.979 0.414 1.00 0.00 C ATOM 415 C LEU A 28 -3.825 5.367 -0.166 1.00 0.00 C ATOM 416 O LEU A 28 -2.682 5.816 -0.260 1.00 0.00 O ATOM 417 CB LEU A 28 -4.106 2.942 -0.711 1.00 0.00 C ATOM 418 CG LEU A 28 -3.141 3.183 -1.873 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.727 2.778 -1.486 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.596 2.422 -3.110 1.00 0.00 C ATOM 0 H LEU A 28 -6.089 3.469 0.691 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.260 3.740 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.890 1.963 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.120 2.899 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.141 4.248 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.055 2.957 -2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.402 3.367 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.710 1.720 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.898 2.605 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.626 1.355 -2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.591 2.761 -3.400 1.00 0.00 H new ATOM 432 N ILE A 29 -4.902 6.044 -0.552 1.00 0.00 N ATOM 433 CA ILE A 29 -4.800 7.383 -1.119 1.00 0.00 C ATOM 434 C ILE A 29 -4.015 8.311 -0.199 1.00 0.00 C ATOM 435 O ILE A 29 -3.032 8.925 -0.613 1.00 0.00 O ATOM 436 CB ILE A 29 -6.190 7.991 -1.380 1.00 0.00 C ATOM 437 CG1 ILE A 29 -7.009 7.075 -2.293 1.00 0.00 C ATOM 438 CG2 ILE A 29 -6.055 9.377 -1.994 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.492 7.019 -3.713 1.00 0.00 C ATOM 0 H ILE A 29 -5.855 5.687 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.272 7.285 -2.068 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.713 8.086 -0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.012 6.068 -1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.044 7.418 -2.305 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.046 9.794 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.506 10.026 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.516 9.306 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.120 6.351 -4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.515 8.018 -4.148 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.467 6.647 -3.713 1.00 0.00 H new ATOM 451 N GLN A 30 -4.456 8.407 1.052 1.00 0.00 N ATOM 452 CA GLN A 30 -3.794 9.260 2.031 1.00 0.00 C ATOM 453 C GLN A 30 -2.412 8.717 2.381 1.00 0.00 C ATOM 454 O GLN A 30 -1.475 9.480 2.617 1.00 0.00 O ATOM 455 CB GLN A 30 -4.645 9.376 3.297 1.00 0.00 C ATOM 456 CG GLN A 30 -4.330 10.606 4.133 1.00 0.00 C ATOM 457 CD GLN A 30 -5.507 11.058 4.973 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.183 10.244 5.605 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.760 12.361 4.987 1.00 0.00 N ATOM 0 H GLN A 30 -5.268 7.905 1.410 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.674 10.250 1.590 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.698 9.398 3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.497 8.485 3.907 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.484 10.390 4.786 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.025 11.419 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.175 13.000 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.540 12.723 5.536 1.00 0.00 H new ATOM 468 N HIS A 31 -2.293 7.393 2.414 1.00 0.00 N ATOM 469 CA HIS A 31 -1.026 6.748 2.735 1.00 0.00 C ATOM 470 C HIS A 31 0.052 7.135 1.727 1.00 0.00 C ATOM 471 O HIS A 31 1.140 7.570 2.105 1.00 0.00 O ATOM 472 CB HIS A 31 -1.195 5.228 2.760 1.00 0.00 C ATOM 473 CG HIS A 31 0.093 4.485 2.938 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.708 4.328 4.162 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.882 3.852 2.039 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.820 3.632 4.008 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.949 3.331 2.728 1.00 0.00 N ATOM 0 H HIS A 31 -3.059 6.747 2.222 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.714 7.088 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.875 4.960 3.569 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.664 4.908 1.830 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.359 4.693 5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.705 3.772 0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.507 3.356 4.794 1.00 0.00 H new ATOM 485 N GLN A 32 -0.258 6.973 0.445 1.00 0.00 N ATOM 486 CA GLN A 32 0.685 7.304 -0.616 1.00 0.00 C ATOM 487 C GLN A 32 1.375 8.635 -0.336 1.00 0.00 C ATOM 488 O GLN A 32 2.470 8.897 -0.834 1.00 0.00 O ATOM 489 CB GLN A 32 -0.033 7.363 -1.966 1.00 0.00 C ATOM 490 CG GLN A 32 -0.358 5.994 -2.542 1.00 0.00 C ATOM 491 CD GLN A 32 -0.690 6.047 -4.020 1.00 0.00 C ATOM 492 OE1 GLN A 32 -1.606 6.757 -4.437 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.054 5.294 -4.821 1.00 0.00 N ATOM 0 H GLN A 32 -1.155 6.615 0.116 1.00 0.00 H new ATOM 0 HA GLN A 32 1.444 6.522 -0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.958 7.929 -1.852 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.589 7.908 -2.676 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.491 5.328 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.201 5.566 -1.999 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.803 4.721 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.123 5.288 -5.825 1.00 0.00 H new ATOM 502 N LYS A 33 0.726 9.475 0.465 1.00 0.00 N ATOM 503 CA LYS A 33 1.277 10.779 0.814 1.00 0.00 C ATOM 504 C LYS A 33 2.557 10.629 1.628 1.00 0.00 C ATOM 505 O LYS A 33 3.562 11.285 1.351 1.00 0.00 O ATOM 506 CB LYS A 33 0.250 11.594 1.603 1.00 0.00 C ATOM 507 CG LYS A 33 -1.073 11.772 0.878 1.00 0.00 C ATOM 508 CD LYS A 33 -1.944 12.817 1.555 1.00 0.00 C ATOM 509 CE LYS A 33 -3.061 13.290 0.638 1.00 0.00 C ATOM 510 NZ LYS A 33 -4.271 12.429 0.748 1.00 0.00 N ATOM 0 H LYS A 33 -0.182 9.275 0.884 1.00 0.00 H new ATOM 0 HA LYS A 33 1.516 11.304 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.067 11.104 2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.669 12.576 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.886 12.066 -0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.603 10.820 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.372 12.400 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.330 13.668 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.323 14.318 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.708 13.291 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.071 12.892 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.085 11.510 0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.503 12.283 1.751 1.00 0.00 H new ATOM 524 N THR A 34 2.515 9.762 2.634 1.00 0.00 N ATOM 525 CA THR A 34 3.672 9.526 3.489 1.00 0.00 C ATOM 526 C THR A 34 4.854 9.001 2.682 1.00 0.00 C ATOM 527 O THR A 34 5.977 8.927 3.182 1.00 0.00 O ATOM 528 CB THR A 34 3.346 8.523 4.612 1.00 0.00 C ATOM 529 OG1 THR A 34 2.953 7.267 4.048 1.00 0.00 O ATOM 530 CG2 THR A 34 2.235 9.054 5.505 1.00 0.00 C ATOM 0 H THR A 34 1.692 9.211 2.877 1.00 0.00 H new ATOM 0 HA THR A 34 3.937 10.485 3.934 1.00 0.00 H new ATOM 0 HB THR A 34 4.242 8.384 5.217 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.108 7.376 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.022 8.329 6.291 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.549 9.996 5.956 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.337 9.218 4.910 1.00 0.00 H new ATOM 538 N HIS A 35 4.595 8.636 1.430 1.00 0.00 N ATOM 539 CA HIS A 35 5.639 8.119 0.553 1.00 0.00 C ATOM 540 C HIS A 35 6.166 9.214 -0.370 1.00 0.00 C ATOM 541 O HIS A 35 6.841 8.934 -1.359 1.00 0.00 O ATOM 542 CB HIS A 35 5.104 6.951 -0.277 1.00 0.00 C ATOM 543 CG HIS A 35 5.103 5.646 0.457 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.179 5.196 1.194 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.149 4.692 0.567 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.886 4.021 1.724 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.660 3.693 1.358 1.00 0.00 N ATOM 0 H HIS A 35 3.671 8.689 1.001 1.00 0.00 H new ATOM 0 HA HIS A 35 6.461 7.767 1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.087 7.179 -0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.707 6.851 -1.179 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.062 5.692 1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.168 4.713 0.116 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.538 3.430 2.350 1.00 0.00 H new ATOM 555 N ALA A 36 5.851 10.462 -0.038 1.00 0.00 N ATOM 556 CA ALA A 36 6.294 11.599 -0.835 1.00 0.00 C ATOM 557 C ALA A 36 7.389 12.380 -0.117 1.00 0.00 C ATOM 558 O ALA A 36 7.122 13.102 0.843 1.00 0.00 O ATOM 559 CB ALA A 36 5.118 12.509 -1.156 1.00 0.00 C ATOM 0 H ALA A 36 5.291 10.711 0.777 1.00 0.00 H new ATOM 0 HA ALA A 36 6.709 11.217 -1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.464 13.354 -1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.369 11.951 -1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.677 12.875 -0.229 1.00 0.00 H new ATOM 565 N ALA A 37 8.623 12.231 -0.588 1.00 0.00 N ATOM 566 CA ALA A 37 9.758 12.923 0.010 1.00 0.00 C ATOM 567 C ALA A 37 10.959 12.920 -0.930 1.00 0.00 C ATOM 568 O ALA A 37 11.100 12.033 -1.772 1.00 0.00 O ATOM 569 CB ALA A 37 10.125 12.285 1.341 1.00 0.00 C ATOM 0 H ALA A 37 8.862 11.637 -1.382 1.00 0.00 H new ATOM 0 HA ALA A 37 9.469 13.959 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.974 12.812 1.775 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.274 12.345 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 37 10.390 11.240 1.183 1.00 0.00 H new ATOM 575 N LYS A 38 11.824 13.917 -0.780 1.00 0.00 N ATOM 576 CA LYS A 38 13.015 14.030 -1.615 1.00 0.00 C ATOM 577 C LYS A 38 14.178 13.251 -1.010 1.00 0.00 C ATOM 578 O LYS A 38 14.798 12.424 -1.678 1.00 0.00 O ATOM 579 CB LYS A 38 13.405 15.500 -1.786 1.00 0.00 C ATOM 580 CG LYS A 38 12.346 16.333 -2.486 1.00 0.00 C ATOM 581 CD LYS A 38 12.407 16.160 -3.994 1.00 0.00 C ATOM 582 CE LYS A 38 11.454 17.111 -4.703 1.00 0.00 C ATOM 583 NZ LYS A 38 12.066 18.452 -4.918 1.00 0.00 N ATOM 0 H LYS A 38 11.723 14.659 -0.088 1.00 0.00 H new ATOM 0 HA LYS A 38 12.786 13.606 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.604 15.931 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.334 15.557 -2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.358 16.045 -2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.483 17.384 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 38 13.425 16.338 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.157 15.131 -4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.165 16.686 -5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.543 17.218 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.385 19.070 -5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.319 18.869 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.921 18.354 -5.501 1.00 0.00 H new ATOM 597 N SER A 39 14.468 13.520 0.259 1.00 0.00 N ATOM 598 CA SER A 39 15.559 12.845 0.953 1.00 0.00 C ATOM 599 C SER A 39 15.137 11.450 1.403 1.00 0.00 C ATOM 600 O SER A 39 14.129 11.285 2.089 1.00 0.00 O ATOM 601 CB SER A 39 16.009 13.668 2.162 1.00 0.00 C ATOM 602 OG SER A 39 16.690 14.842 1.754 1.00 0.00 O ATOM 0 H SER A 39 13.963 14.200 0.827 1.00 0.00 H new ATOM 0 HA SER A 39 16.393 12.747 0.258 1.00 0.00 H new ATOM 0 HB2 SER A 39 15.142 13.938 2.765 1.00 0.00 H new ATOM 0 HB3 SER A 39 16.662 13.066 2.793 1.00 0.00 H new ATOM 0 HG SER A 39 16.966 15.352 2.544 1.00 0.00 H new ATOM 608 N GLY A 40 15.916 10.447 1.009 1.00 0.00 N ATOM 609 CA GLY A 40 15.607 9.078 1.380 1.00 0.00 C ATOM 610 C GLY A 40 16.406 8.067 0.581 1.00 0.00 C ATOM 611 O GLY A 40 17.533 7.718 0.931 1.00 0.00 O ATOM 0 H GLY A 40 16.755 10.558 0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.808 8.938 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.543 8.896 1.231 1.00 0.00 H new ATOM 615 N PRO A 41 15.815 7.578 -0.519 1.00 0.00 N ATOM 616 CA PRO A 41 16.461 6.592 -1.392 1.00 0.00 C ATOM 617 C PRO A 41 17.634 7.184 -2.166 1.00 0.00 C ATOM 618 O PRO A 41 17.919 8.377 -2.064 1.00 0.00 O ATOM 619 CB PRO A 41 15.341 6.181 -2.352 1.00 0.00 C ATOM 620 CG PRO A 41 14.414 7.347 -2.373 1.00 0.00 C ATOM 621 CD PRO A 41 14.473 7.949 -0.997 1.00 0.00 C ATOM 0 HA PRO A 41 16.883 5.761 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.731 5.967 -3.347 1.00 0.00 H new ATOM 0 HB3 PRO A 41 14.835 5.279 -2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.716 8.072 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.399 7.034 -2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 41 14.342 9.031 -1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 41 13.692 7.550 -0.350 1.00 0.00 H new ATOM 629 N SER A 42 18.312 6.342 -2.939 1.00 0.00 N ATOM 630 CA SER A 42 19.457 6.781 -3.727 1.00 0.00 C ATOM 631 C SER A 42 19.099 6.862 -5.208 1.00 0.00 C ATOM 632 O SER A 42 18.443 5.971 -5.749 1.00 0.00 O ATOM 633 CB SER A 42 20.637 5.827 -3.528 1.00 0.00 C ATOM 634 OG SER A 42 21.145 5.914 -2.208 1.00 0.00 O ATOM 0 H SER A 42 18.088 5.352 -3.036 1.00 0.00 H new ATOM 0 HA SER A 42 19.741 7.776 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 42 20.321 4.804 -3.733 1.00 0.00 H new ATOM 0 HB3 SER A 42 21.426 6.065 -4.241 1.00 0.00 H new ATOM 0 HG SER A 42 21.897 5.294 -2.105 1.00 0.00 H new ATOM 640 N SER A 43 19.534 7.936 -5.858 1.00 0.00 N ATOM 641 CA SER A 43 19.256 8.137 -7.276 1.00 0.00 C ATOM 642 C SER A 43 17.769 7.966 -7.567 1.00 0.00 C ATOM 643 O SER A 43 17.386 7.318 -8.540 1.00 0.00 O ATOM 644 CB SER A 43 20.069 7.154 -8.120 1.00 0.00 C ATOM 645 OG SER A 43 19.854 7.371 -9.504 1.00 0.00 O ATOM 0 H SER A 43 20.081 8.681 -5.426 1.00 0.00 H new ATOM 0 HA SER A 43 19.545 9.155 -7.538 1.00 0.00 H new ATOM 0 HB2 SER A 43 21.129 7.264 -7.892 1.00 0.00 H new ATOM 0 HB3 SER A 43 19.792 6.132 -7.862 1.00 0.00 H new ATOM 0 HG SER A 43 18.898 7.289 -9.703 1.00 0.00 H new ATOM 651 N GLY A 44 16.934 8.553 -6.715 1.00 0.00 N ATOM 652 CA GLY A 44 15.497 8.454 -6.897 1.00 0.00 C ATOM 653 C GLY A 44 14.762 8.222 -5.592 1.00 0.00 C ATOM 654 O GLY A 44 13.936 9.051 -5.214 1.00 0.00 O ATOM 0 H GLY A 44 17.227 9.095 -5.902 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.129 9.369 -7.360 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.276 7.638 -7.585 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.152 2.333 1.585 1.00 0.00 ZN