USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 295 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 23:sc= 0.595 USER MOD Single : A 5 SER OG : rot 32:sc= 0.755 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+ -150:sc= 0 (180deg=-0.00983) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -120:sc= 0.00305 (180deg=0) USER MOD Single : A 16 MET CE :methyl -118:sc= -1.1 (180deg=-2.23) USER MOD Single : A 20 LYS NZ :NH3+ 138:sc= 1.28 (180deg=-1.27!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 7:sc= 0.339 USER MOD Single : A 30 GLN : amide:sc= -1.33 K(o=-1.3,f=-5!) USER MOD Single : A 32 GLN : amide:sc= -1.88! C(o=-1.9!,f=-2.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=0.72) 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 17.140 -27.518 -0.925 1.00 0.00 N ATOM 2 CA GLY A 1 17.187 -26.452 -1.909 1.00 0.00 C ATOM 3 C GLY A 1 15.935 -25.599 -1.898 1.00 0.00 C ATOM 4 O GLY A 1 15.839 -24.634 -1.139 1.00 0.00 O ATOM 0 H1 GLY A 1 18.018 -28.073 -0.972 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.039 -27.109 0.026 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.328 -28.138 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.055 -25.821 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.321 -26.883 -2.901 1.00 0.00 H new ATOM 8 N SER A 2 14.972 -25.952 -2.744 1.00 0.00 N ATOM 9 CA SER A 2 13.722 -25.208 -2.833 1.00 0.00 C ATOM 10 C SER A 2 12.524 -26.152 -2.800 1.00 0.00 C ATOM 11 O SER A 2 12.120 -26.696 -3.827 1.00 0.00 O ATOM 12 CB SER A 2 13.691 -24.372 -4.114 1.00 0.00 C ATOM 13 OG SER A 2 12.901 -23.208 -3.945 1.00 0.00 O ATOM 0 H SER A 2 15.034 -26.749 -3.377 1.00 0.00 H new ATOM 0 HA SER A 2 13.662 -24.543 -1.972 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.706 -24.089 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.292 -24.970 -4.933 1.00 0.00 H new ATOM 0 HG SER A 2 12.899 -22.690 -4.777 1.00 0.00 H new ATOM 19 N SER A 3 11.960 -26.341 -1.611 1.00 0.00 N ATOM 20 CA SER A 3 10.811 -27.223 -1.441 1.00 0.00 C ATOM 21 C SER A 3 10.009 -26.836 -0.202 1.00 0.00 C ATOM 22 O SER A 3 10.562 -26.676 0.885 1.00 0.00 O ATOM 23 CB SER A 3 11.270 -28.678 -1.332 1.00 0.00 C ATOM 24 OG SER A 3 11.509 -29.235 -2.613 1.00 0.00 O ATOM 0 H SER A 3 12.280 -25.895 -0.751 1.00 0.00 H new ATOM 0 HA SER A 3 10.169 -27.117 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.179 -28.732 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.511 -29.264 -0.813 1.00 0.00 H new ATOM 0 HG SER A 3 11.685 -28.516 -3.255 1.00 0.00 H new ATOM 30 N GLY A 4 8.699 -26.688 -0.376 1.00 0.00 N ATOM 31 CA GLY A 4 7.840 -26.321 0.735 1.00 0.00 C ATOM 32 C GLY A 4 6.955 -25.133 0.416 1.00 0.00 C ATOM 33 O GLY A 4 6.658 -24.866 -0.748 1.00 0.00 O ATOM 0 H GLY A 4 8.218 -26.816 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.216 -27.173 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.455 -26.089 1.604 1.00 0.00 H new ATOM 37 N SER A 5 6.531 -24.417 1.453 1.00 0.00 N ATOM 38 CA SER A 5 5.670 -23.254 1.278 1.00 0.00 C ATOM 39 C SER A 5 5.911 -22.229 2.382 1.00 0.00 C ATOM 40 O SER A 5 5.652 -22.492 3.556 1.00 0.00 O ATOM 41 CB SER A 5 4.200 -23.678 1.272 1.00 0.00 C ATOM 42 OG SER A 5 3.834 -24.269 2.507 1.00 0.00 O ATOM 0 H SER A 5 6.770 -24.622 2.423 1.00 0.00 H new ATOM 0 HA SER A 5 5.912 -22.794 0.320 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.569 -22.810 1.079 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.026 -24.385 0.461 1.00 0.00 H new ATOM 0 HG SER A 5 4.351 -23.859 3.232 1.00 0.00 H new ATOM 48 N SER A 6 6.408 -21.058 1.995 1.00 0.00 N ATOM 49 CA SER A 6 6.689 -19.994 2.952 1.00 0.00 C ATOM 50 C SER A 6 5.962 -18.710 2.563 1.00 0.00 C ATOM 51 O SER A 6 5.428 -18.594 1.461 1.00 0.00 O ATOM 52 CB SER A 6 8.195 -19.736 3.033 1.00 0.00 C ATOM 53 OG SER A 6 8.853 -20.777 3.735 1.00 0.00 O ATOM 0 H SER A 6 6.624 -20.822 1.026 1.00 0.00 H new ATOM 0 HA SER A 6 6.330 -20.314 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.608 -19.653 2.028 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.378 -18.784 3.532 1.00 0.00 H new ATOM 0 HG SER A 6 9.814 -20.590 3.772 1.00 0.00 H new ATOM 59 N GLY A 7 5.946 -17.746 3.479 1.00 0.00 N ATOM 60 CA GLY A 7 5.283 -16.482 3.215 1.00 0.00 C ATOM 61 C GLY A 7 5.602 -15.937 1.837 1.00 0.00 C ATOM 62 O GLY A 7 6.706 -15.448 1.594 1.00 0.00 O ATOM 0 H GLY A 7 6.380 -17.818 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.205 -16.614 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.582 -15.754 3.969 1.00 0.00 H new ATOM 66 N THR A 8 4.634 -16.021 0.930 1.00 0.00 N ATOM 67 CA THR A 8 4.818 -15.535 -0.432 1.00 0.00 C ATOM 68 C THR A 8 3.503 -15.037 -1.020 1.00 0.00 C ATOM 69 O THR A 8 2.528 -15.782 -1.106 1.00 0.00 O ATOM 70 CB THR A 8 5.395 -16.632 -1.347 1.00 0.00 C ATOM 71 OG1 THR A 8 5.666 -16.093 -2.646 1.00 0.00 O ATOM 72 CG2 THR A 8 4.426 -17.799 -1.469 1.00 0.00 C ATOM 0 H THR A 8 3.714 -16.421 1.114 1.00 0.00 H new ATOM 0 HA THR A 8 5.526 -14.707 -0.380 1.00 0.00 H new ATOM 0 HB THR A 8 6.322 -16.995 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.034 -16.796 -3.221 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.855 -18.561 -2.120 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.243 -18.225 -0.482 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.485 -17.448 -1.892 1.00 0.00 H new ATOM 80 N GLY A 9 3.483 -13.771 -1.426 1.00 0.00 N ATOM 81 CA GLY A 9 2.282 -13.195 -2.003 1.00 0.00 C ATOM 82 C GLY A 9 2.538 -11.850 -2.653 1.00 0.00 C ATOM 83 O GLY A 9 3.246 -11.011 -2.099 1.00 0.00 O ATOM 0 H GLY A 9 4.277 -13.134 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.874 -13.882 -2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.527 -13.081 -1.225 1.00 0.00 H new ATOM 87 N GLU A 10 1.962 -11.647 -3.834 1.00 0.00 N ATOM 88 CA GLU A 10 2.134 -10.395 -4.561 1.00 0.00 C ATOM 89 C GLU A 10 0.783 -9.796 -4.942 1.00 0.00 C ATOM 90 O GLU A 10 0.596 -9.319 -6.061 1.00 0.00 O ATOM 91 CB GLU A 10 2.976 -10.621 -5.818 1.00 0.00 C ATOM 92 CG GLU A 10 2.314 -11.532 -6.839 1.00 0.00 C ATOM 93 CD GLU A 10 2.133 -12.947 -6.326 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.128 -13.702 -6.306 1.00 0.00 O ATOM 95 OE2 GLU A 10 0.997 -13.300 -5.946 1.00 0.00 O ATOM 0 H GLU A 10 1.373 -12.333 -4.307 1.00 0.00 H new ATOM 0 HA GLU A 10 2.651 -9.693 -3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.184 -9.658 -6.284 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.936 -11.049 -5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.342 -11.121 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.917 -11.553 -7.747 1.00 0.00 H new ATOM 102 N LYS A 11 -0.156 -9.826 -4.003 1.00 0.00 N ATOM 103 CA LYS A 11 -1.491 -9.287 -4.237 1.00 0.00 C ATOM 104 C LYS A 11 -1.414 -7.882 -4.827 1.00 0.00 C ATOM 105 O LYS A 11 -0.539 -7.087 -4.486 1.00 0.00 O ATOM 106 CB LYS A 11 -2.289 -9.260 -2.932 1.00 0.00 C ATOM 107 CG LYS A 11 -2.835 -10.618 -2.525 1.00 0.00 C ATOM 108 CD LYS A 11 -3.146 -10.671 -1.039 1.00 0.00 C ATOM 109 CE LYS A 11 -3.253 -12.105 -0.543 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.914 -12.730 -0.360 1.00 0.00 N ATOM 0 H LYS A 11 -0.017 -10.218 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.997 -9.936 -4.952 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.651 -8.880 -2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.119 -8.561 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.739 -10.833 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.109 -11.392 -2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.366 -10.150 -0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.081 -10.146 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.794 -12.123 0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.834 -12.693 -1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.984 -13.755 -0.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.242 -12.316 -1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.580 -12.557 0.609 1.00 0.00 H new ATOM 124 N PRO A 12 -2.352 -7.568 -5.733 1.00 0.00 N ATOM 125 CA PRO A 12 -2.413 -6.258 -6.388 1.00 0.00 C ATOM 126 C PRO A 12 -2.829 -5.149 -5.428 1.00 0.00 C ATOM 127 O PRO A 12 -2.233 -4.071 -5.413 1.00 0.00 O ATOM 128 CB PRO A 12 -3.475 -6.452 -7.473 1.00 0.00 C ATOM 129 CG PRO A 12 -4.336 -7.558 -6.966 1.00 0.00 C ATOM 130 CD PRO A 12 -3.426 -8.467 -6.187 1.00 0.00 C ATOM 0 HA PRO A 12 -1.441 -5.950 -6.774 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.052 -5.541 -7.630 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.021 -6.710 -8.430 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.136 -7.172 -6.334 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.810 -8.092 -7.789 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.944 -8.930 -5.347 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.038 -9.275 -6.807 1.00 0.00 H new ATOM 138 N TYR A 13 -3.854 -5.419 -4.627 1.00 0.00 N ATOM 139 CA TYR A 13 -4.350 -4.443 -3.665 1.00 0.00 C ATOM 140 C TYR A 13 -3.521 -4.470 -2.385 1.00 0.00 C ATOM 141 O TYR A 13 -4.063 -4.433 -1.279 1.00 0.00 O ATOM 142 CB TYR A 13 -5.820 -4.717 -3.341 1.00 0.00 C ATOM 143 CG TYR A 13 -6.160 -6.189 -3.274 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.993 -6.908 -2.097 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.649 -6.860 -4.388 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.302 -8.253 -2.031 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.962 -8.205 -4.331 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.787 -8.896 -3.150 1.00 0.00 C ATOM 149 OH TYR A 13 -7.096 -10.236 -3.090 1.00 0.00 O ATOM 0 H TYR A 13 -4.357 -6.306 -4.625 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.262 -3.453 -4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.066 -4.252 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.445 -4.242 -4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.615 -6.407 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.787 -6.322 -5.314 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.164 -8.797 -1.108 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.341 -8.712 -5.206 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.426 -10.535 -3.963 1.00 0.00 H new ATOM 159 N LYS A 14 -2.204 -4.533 -2.542 1.00 0.00 N ATOM 160 CA LYS A 14 -1.297 -4.563 -1.400 1.00 0.00 C ATOM 161 C LYS A 14 -0.080 -3.678 -1.649 1.00 0.00 C ATOM 162 O LYS A 14 0.365 -3.521 -2.787 1.00 0.00 O ATOM 163 CB LYS A 14 -0.847 -5.998 -1.117 1.00 0.00 C ATOM 164 CG LYS A 14 -0.542 -6.263 0.347 1.00 0.00 C ATOM 165 CD LYS A 14 0.006 -7.664 0.558 1.00 0.00 C ATOM 166 CE LYS A 14 1.505 -7.720 0.307 1.00 0.00 C ATOM 167 NZ LYS A 14 1.963 -9.101 -0.009 1.00 0.00 N ATOM 0 H LYS A 14 -1.740 -4.564 -3.450 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.833 -4.179 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.626 -6.686 -1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.042 -6.214 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.181 -5.531 0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.449 -6.133 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.206 -7.989 1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.502 -8.359 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.760 -7.055 -0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.034 -7.354 1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.663 -9.405 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.150 -9.749 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.397 -9.115 -0.954 1.00 0.00 H new ATOM 181 N CYS A 15 0.456 -3.102 -0.578 1.00 0.00 N ATOM 182 CA CYS A 15 1.622 -2.233 -0.679 1.00 0.00 C ATOM 183 C CYS A 15 2.755 -2.929 -1.428 1.00 0.00 C ATOM 184 O CYS A 15 3.322 -3.908 -0.945 1.00 0.00 O ATOM 185 CB CYS A 15 2.097 -1.817 0.715 1.00 0.00 C ATOM 186 SG CYS A 15 3.446 -0.594 0.706 1.00 0.00 S ATOM 0 H CYS A 15 0.101 -3.222 0.371 1.00 0.00 H new ATOM 0 HA CYS A 15 1.333 -1.343 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.252 -1.406 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.429 -2.704 1.254 1.00 0.00 H new ATOM 191 N MET A 16 3.079 -2.415 -2.610 1.00 0.00 N ATOM 192 CA MET A 16 4.146 -2.986 -3.424 1.00 0.00 C ATOM 193 C MET A 16 5.469 -2.272 -3.166 1.00 0.00 C ATOM 194 O MET A 16 6.446 -2.479 -3.884 1.00 0.00 O ATOM 195 CB MET A 16 3.786 -2.896 -4.909 1.00 0.00 C ATOM 196 CG MET A 16 2.538 -3.680 -5.280 1.00 0.00 C ATOM 197 SD MET A 16 1.887 -3.225 -6.898 1.00 0.00 S ATOM 198 CE MET A 16 0.523 -4.375 -7.051 1.00 0.00 C ATOM 0 H MET A 16 2.619 -1.605 -3.025 1.00 0.00 H new ATOM 0 HA MET A 16 4.259 -4.034 -3.147 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.641 -1.849 -5.176 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.625 -3.263 -5.501 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.767 -4.746 -5.272 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.771 -3.513 -4.524 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.692 -5.028 -7.907 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.451 -4.976 -6.145 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.405 -3.822 -7.195 1.00 0.00 H new ATOM 208 N GLU A 17 5.491 -1.431 -2.137 1.00 0.00 N ATOM 209 CA GLU A 17 6.695 -0.686 -1.786 1.00 0.00 C ATOM 210 C GLU A 17 7.511 -1.434 -0.736 1.00 0.00 C ATOM 211 O GLU A 17 8.742 -1.407 -0.753 1.00 0.00 O ATOM 212 CB GLU A 17 6.327 0.705 -1.265 1.00 0.00 C ATOM 213 CG GLU A 17 5.615 1.570 -2.292 1.00 0.00 C ATOM 214 CD GLU A 17 4.285 0.985 -2.726 1.00 0.00 C ATOM 215 OE1 GLU A 17 3.383 0.864 -1.871 1.00 0.00 O ATOM 216 OE2 GLU A 17 4.147 0.647 -3.920 1.00 0.00 O ATOM 0 H GLU A 17 4.690 -1.248 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 17 7.301 -0.581 -2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.689 0.598 -0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.234 1.214 -0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.452 2.563 -1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.256 1.693 -3.165 1.00 0.00 H new ATOM 223 N CYS A 18 6.816 -2.103 0.179 1.00 0.00 N ATOM 224 CA CYS A 18 7.474 -2.858 1.238 1.00 0.00 C ATOM 225 C CYS A 18 6.891 -4.264 1.346 1.00 0.00 C ATOM 226 O CYS A 18 7.624 -5.245 1.460 1.00 0.00 O ATOM 227 CB CYS A 18 7.331 -2.131 2.577 1.00 0.00 C ATOM 228 SG CYS A 18 5.613 -1.987 3.165 1.00 0.00 S ATOM 0 H CYS A 18 5.797 -2.137 0.208 1.00 0.00 H new ATOM 0 HA CYS A 18 8.532 -2.940 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.918 -2.658 3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.757 -1.132 2.483 1.00 0.00 H new ATOM 233 N GLY A 19 5.565 -4.353 1.310 1.00 0.00 N ATOM 234 CA GLY A 19 4.905 -5.642 1.405 1.00 0.00 C ATOM 235 C GLY A 19 4.176 -5.825 2.721 1.00 0.00 C ATOM 236 O GLY A 19 4.564 -6.654 3.545 1.00 0.00 O ATOM 0 H GLY A 19 4.936 -3.555 1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.196 -5.745 0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.644 -6.435 1.290 1.00 0.00 H new ATOM 240 N LYS A 20 3.117 -5.049 2.922 1.00 0.00 N ATOM 241 CA LYS A 20 2.331 -5.127 4.147 1.00 0.00 C ATOM 242 C LYS A 20 1.038 -5.904 3.916 1.00 0.00 C ATOM 243 O LYS A 20 0.813 -6.444 2.834 1.00 0.00 O ATOM 244 CB LYS A 20 2.009 -3.723 4.663 1.00 0.00 C ATOM 245 CG LYS A 20 3.155 -3.077 5.423 1.00 0.00 C ATOM 246 CD LYS A 20 3.328 -3.694 6.801 1.00 0.00 C ATOM 247 CE LYS A 20 2.419 -3.032 7.826 1.00 0.00 C ATOM 248 NZ LYS A 20 1.080 -3.680 7.880 1.00 0.00 N ATOM 0 H LYS A 20 2.783 -4.358 2.251 1.00 0.00 H new ATOM 0 HA LYS A 20 2.923 -5.655 4.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.740 -3.088 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.136 -3.775 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.078 -3.189 4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.970 -2.008 5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.109 -4.761 6.753 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.367 -3.596 7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.886 -3.080 8.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.302 -1.977 7.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.780 -3.775 8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.391 -3.096 7.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.132 -4.622 7.442 1.00 0.00 H new ATOM 262 N ALA A 21 0.192 -5.953 4.940 1.00 0.00 N ATOM 263 CA ALA A 21 -1.079 -6.660 4.846 1.00 0.00 C ATOM 264 C ALA A 21 -2.185 -5.901 5.572 1.00 0.00 C ATOM 265 O ALA A 21 -2.106 -5.674 6.780 1.00 0.00 O ATOM 266 CB ALA A 21 -0.944 -8.067 5.411 1.00 0.00 C ATOM 0 H ALA A 21 0.364 -5.512 5.843 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.351 -6.727 3.793 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.901 -8.583 5.334 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.190 -8.615 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.645 -8.012 6.458 1.00 0.00 H new ATOM 272 N PHE A 22 -3.213 -5.508 4.828 1.00 0.00 N ATOM 273 CA PHE A 22 -4.334 -4.772 5.401 1.00 0.00 C ATOM 274 C PHE A 22 -5.663 -5.324 4.894 1.00 0.00 C ATOM 275 O PHE A 22 -5.706 -6.069 3.915 1.00 0.00 O ATOM 276 CB PHE A 22 -4.223 -3.285 5.059 1.00 0.00 C ATOM 277 CG PHE A 22 -2.855 -2.715 5.301 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.493 -2.257 6.557 1.00 0.00 C ATOM 279 CD2 PHE A 22 -1.930 -2.637 4.271 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.234 -1.731 6.782 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.670 -2.113 4.491 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.322 -1.660 5.748 1.00 0.00 C ATOM 0 H PHE A 22 -3.293 -5.687 3.827 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.300 -4.892 6.484 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.488 -3.140 4.012 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.950 -2.729 5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.202 -2.311 7.370 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.197 -2.990 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.964 -1.376 7.766 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.042 -2.058 3.680 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.662 -1.251 5.922 1.00 0.00 H new ATOM 292 N GLY A 23 -6.748 -4.953 5.568 1.00 0.00 N ATOM 293 CA GLY A 23 -8.063 -5.420 5.172 1.00 0.00 C ATOM 294 C GLY A 23 -8.722 -4.506 4.158 1.00 0.00 C ATOM 295 O GLY A 23 -9.057 -4.933 3.053 1.00 0.00 O ATOM 0 H GLY A 23 -6.739 -4.337 6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.978 -6.422 4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.699 -5.497 6.054 1.00 0.00 H new ATOM 299 N ASP A 24 -8.911 -3.246 4.534 1.00 0.00 N ATOM 300 CA ASP A 24 -9.535 -2.270 3.649 1.00 0.00 C ATOM 301 C ASP A 24 -8.481 -1.406 2.964 1.00 0.00 C ATOM 302 O ASP A 24 -7.466 -1.055 3.564 1.00 0.00 O ATOM 303 CB ASP A 24 -10.505 -1.385 4.434 1.00 0.00 C ATOM 304 CG ASP A 24 -11.889 -1.996 4.540 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.130 -2.755 5.503 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.730 -1.717 3.661 1.00 0.00 O ATOM 0 H ASP A 24 -8.641 -2.877 5.446 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.089 -2.813 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.108 -1.215 5.435 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.577 -0.411 3.950 1.00 0.00 H new ATOM 311 N ASN A 25 -8.729 -1.067 1.703 1.00 0.00 N ATOM 312 CA ASN A 25 -7.801 -0.246 0.935 1.00 0.00 C ATOM 313 C ASN A 25 -7.623 1.124 1.582 1.00 0.00 C ATOM 314 O ASN A 25 -6.510 1.641 1.669 1.00 0.00 O ATOM 315 CB ASN A 25 -8.300 -0.083 -0.502 1.00 0.00 C ATOM 316 CG ASN A 25 -7.784 -1.174 -1.421 1.00 0.00 C ATOM 317 OD1 ASN A 25 -6.847 -0.961 -2.190 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.396 -2.350 -1.344 1.00 0.00 N ATOM 0 H ASN A 25 -9.565 -1.349 1.191 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.835 -0.750 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.390 -0.092 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.987 0.889 -0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.093 -3.122 -1.937 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.169 -2.481 -0.691 1.00 0.00 H new ATOM 325 N SER A 26 -8.729 1.706 2.035 1.00 0.00 N ATOM 326 CA SER A 26 -8.697 3.018 2.671 1.00 0.00 C ATOM 327 C SER A 26 -7.445 3.174 3.529 1.00 0.00 C ATOM 328 O SER A 26 -6.757 4.193 3.463 1.00 0.00 O ATOM 329 CB SER A 26 -9.946 3.222 3.530 1.00 0.00 C ATOM 330 OG SER A 26 -9.958 4.513 4.115 1.00 0.00 O ATOM 0 H SER A 26 -9.658 1.290 1.973 1.00 0.00 H new ATOM 0 HA SER A 26 -8.677 3.775 1.887 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.838 3.089 2.918 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.980 2.464 4.313 1.00 0.00 H new ATOM 0 HG SER A 26 -10.767 4.619 4.658 1.00 0.00 H new ATOM 336 N SER A 27 -7.156 2.157 4.335 1.00 0.00 N ATOM 337 CA SER A 27 -5.989 2.182 5.209 1.00 0.00 C ATOM 338 C SER A 27 -4.699 2.182 4.395 1.00 0.00 C ATOM 339 O SER A 27 -3.832 3.035 4.586 1.00 0.00 O ATOM 340 CB SER A 27 -6.009 0.979 6.155 1.00 0.00 C ATOM 341 OG SER A 27 -4.827 0.924 6.934 1.00 0.00 O ATOM 0 H SER A 27 -7.714 1.306 4.401 1.00 0.00 H new ATOM 0 HA SER A 27 -6.026 3.099 5.797 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.878 1.042 6.810 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.111 0.060 5.578 1.00 0.00 H new ATOM 0 HG SER A 27 -4.865 0.148 7.531 1.00 0.00 H new ATOM 347 N CYS A 28 -4.581 1.220 3.487 1.00 0.00 N ATOM 348 CA CYS A 28 -3.397 1.107 2.642 1.00 0.00 C ATOM 349 C CYS A 28 -3.001 2.467 2.076 1.00 0.00 C ATOM 350 O CYS A 28 -1.880 2.934 2.276 1.00 0.00 O ATOM 351 CB CYS A 28 -3.650 0.120 1.502 1.00 0.00 C ATOM 352 SG CYS A 28 -2.145 -0.539 0.748 1.00 0.00 S ATOM 0 H CYS A 28 -5.290 0.507 3.317 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.576 0.737 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.247 -0.710 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.242 0.615 0.732 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.463 -1.366 -0.204 1.00 0.00 H new ATOM 358 N THR A 29 -3.930 3.099 1.365 1.00 0.00 N ATOM 359 CA THR A 29 -3.679 4.404 0.766 1.00 0.00 C ATOM 360 C THR A 29 -3.016 5.347 1.764 1.00 0.00 C ATOM 361 O THR A 29 -2.182 6.171 1.391 1.00 0.00 O ATOM 362 CB THR A 29 -4.981 5.048 0.254 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.007 4.935 1.247 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.441 4.385 -1.035 1.00 0.00 C ATOM 0 H THR A 29 -4.864 2.728 1.190 1.00 0.00 H new ATOM 0 HA THR A 29 -3.008 4.241 -0.078 1.00 0.00 H new ATOM 0 HB THR A 29 -4.785 6.101 0.053 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.624 4.574 2.074 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.362 4.856 -1.378 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.670 4.498 -1.797 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.621 3.325 -0.855 1.00 0.00 H new ATOM 372 N GLN A 30 -3.394 5.221 3.032 1.00 0.00 N ATOM 373 CA GLN A 30 -2.835 6.063 4.082 1.00 0.00 C ATOM 374 C GLN A 30 -1.471 5.547 4.527 1.00 0.00 C ATOM 375 O GLN A 30 -0.588 6.325 4.888 1.00 0.00 O ATOM 376 CB GLN A 30 -3.786 6.122 5.279 1.00 0.00 C ATOM 377 CG GLN A 30 -5.144 6.722 4.948 1.00 0.00 C ATOM 378 CD GLN A 30 -5.035 8.000 4.141 1.00 0.00 C ATOM 379 OE1 GLN A 30 -4.595 7.986 2.991 1.00 0.00 O ATOM 380 NE2 GLN A 30 -5.438 9.115 4.739 1.00 0.00 N ATOM 0 H GLN A 30 -4.085 4.544 3.357 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.708 7.067 3.677 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.929 5.114 5.669 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.322 6.708 6.072 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.733 5.994 4.390 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.682 6.926 5.874 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.796 9.081 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.390 10.005 4.244 1.00 0.00 H new ATOM 389 N HIS A 31 -1.305 4.228 4.499 1.00 0.00 N ATOM 390 CA HIS A 31 -0.047 3.607 4.899 1.00 0.00 C ATOM 391 C HIS A 31 1.121 4.188 4.109 1.00 0.00 C ATOM 392 O HIS A 31 2.228 4.322 4.629 1.00 0.00 O ATOM 393 CB HIS A 31 -0.114 2.093 4.695 1.00 0.00 C ATOM 394 CG HIS A 31 1.230 1.433 4.661 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.791 0.811 5.756 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.125 1.300 3.654 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.974 0.325 5.424 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.200 0.607 4.154 1.00 0.00 N ATOM 0 H HIS A 31 -2.025 3.569 4.204 1.00 0.00 H new ATOM 0 HA HIS A 31 0.113 3.817 5.957 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.706 1.652 5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.636 1.883 3.762 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.360 0.738 6.678 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.014 1.670 2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.643 -0.212 6.080 1.00 0.00 H new ATOM 406 N GLN A 32 0.866 4.529 2.850 1.00 0.00 N ATOM 407 CA GLN A 32 1.898 5.093 1.988 1.00 0.00 C ATOM 408 C GLN A 32 2.590 6.271 2.666 1.00 0.00 C ATOM 409 O GLN A 32 3.677 6.683 2.260 1.00 0.00 O ATOM 410 CB GLN A 32 1.292 5.541 0.657 1.00 0.00 C ATOM 411 CG GLN A 32 0.629 6.908 0.719 1.00 0.00 C ATOM 412 CD GLN A 32 1.608 8.041 0.483 1.00 0.00 C ATOM 413 OE1 GLN A 32 2.524 7.927 -0.332 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.418 9.145 1.196 1.00 0.00 N ATOM 0 H GLN A 32 -0.046 4.425 2.404 1.00 0.00 H new ATOM 0 HA GLN A 32 2.641 4.318 1.799 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.075 5.560 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.556 4.804 0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.165 6.957 -0.027 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.159 7.036 1.694 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.646 9.196 1.860 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.044 9.942 1.079 1.00 0.00 H new ATOM 423 N ARG A 33 1.953 6.809 3.701 1.00 0.00 N ATOM 424 CA ARG A 33 2.507 7.940 4.435 1.00 0.00 C ATOM 425 C ARG A 33 3.731 7.518 5.242 1.00 0.00 C ATOM 426 O ARG A 33 4.675 8.291 5.409 1.00 0.00 O ATOM 427 CB ARG A 33 1.450 8.538 5.366 1.00 0.00 C ATOM 428 CG ARG A 33 0.388 9.348 4.642 1.00 0.00 C ATOM 429 CD ARG A 33 0.882 10.748 4.314 1.00 0.00 C ATOM 430 NE ARG A 33 1.168 11.523 5.518 1.00 0.00 N ATOM 431 CZ ARG A 33 1.514 12.806 5.501 1.00 0.00 C ATOM 432 NH1 ARG A 33 1.616 13.453 4.348 1.00 0.00 N ATOM 433 NH2 ARG A 33 1.759 13.443 6.639 1.00 0.00 N ATOM 0 H ARG A 33 1.053 6.480 4.050 1.00 0.00 H new ATOM 0 HA ARG A 33 2.814 8.695 3.711 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.966 7.732 5.918 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.943 9.175 6.100 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.103 8.837 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.507 9.413 5.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.783 10.681 3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.131 11.267 3.718 1.00 0.00 H new ATOM 0 HE ARG A 33 1.098 11.054 6.421 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.429 12.966 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.882 14.438 4.338 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.682 12.948 7.527 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.025 14.428 6.625 1.00 0.00 H new ATOM 447 N LEU A 34 3.708 6.287 5.742 1.00 0.00 N ATOM 448 CA LEU A 34 4.816 5.762 6.532 1.00 0.00 C ATOM 449 C LEU A 34 6.070 5.609 5.678 1.00 0.00 C ATOM 450 O LEU A 34 7.191 5.659 6.187 1.00 0.00 O ATOM 451 CB LEU A 34 4.436 4.413 7.146 1.00 0.00 C ATOM 452 CG LEU A 34 3.235 4.421 8.092 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.795 2.999 8.408 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.569 5.174 9.372 1.00 0.00 C ATOM 0 H LEU A 34 2.935 5.634 5.614 1.00 0.00 H new ATOM 0 HA LEU A 34 5.028 6.472 7.331 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.231 3.713 6.336 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.299 4.028 7.690 1.00 0.00 H new ATOM 0 HG LEU A 34 2.410 4.934 7.597 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.939 3.024 9.083 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.515 2.491 7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.616 2.461 8.883 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.703 5.170 10.033 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.409 4.690 9.871 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.835 6.203 9.130 1.00 0.00 H new ATOM 466 N HIS A 35 5.875 5.425 4.376 1.00 0.00 N ATOM 467 CA HIS A 35 6.991 5.268 3.450 1.00 0.00 C ATOM 468 C HIS A 35 7.744 6.584 3.280 1.00 0.00 C ATOM 469 O HIS A 35 8.927 6.595 2.938 1.00 0.00 O ATOM 470 CB HIS A 35 6.489 4.775 2.093 1.00 0.00 C ATOM 471 CG HIS A 35 6.463 3.283 1.970 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.511 2.552 1.451 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.509 2.383 2.304 1.00 0.00 C ATOM 474 CE1 HIS A 35 7.202 1.268 1.470 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.992 1.138 1.983 1.00 0.00 N ATOM 0 H HIS A 35 4.955 5.381 3.938 1.00 0.00 H new ATOM 0 HA HIS A 35 7.676 4.529 3.866 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.484 5.163 1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.125 5.185 1.309 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.388 2.942 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.547 2.603 2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.832 0.461 1.125 1.00 0.00 H new ATOM 483 N THR A 36 7.051 7.693 3.520 1.00 0.00 N ATOM 484 CA THR A 36 7.654 9.014 3.391 1.00 0.00 C ATOM 485 C THR A 36 9.055 9.040 3.991 1.00 0.00 C ATOM 486 O THR A 36 9.305 8.439 5.035 1.00 0.00 O ATOM 487 CB THR A 36 6.794 10.093 4.077 1.00 0.00 C ATOM 488 OG1 THR A 36 7.038 11.369 3.475 1.00 0.00 O ATOM 489 CG2 THR A 36 7.098 10.162 5.566 1.00 0.00 C ATOM 0 H THR A 36 6.072 7.702 3.805 1.00 0.00 H new ATOM 0 HA THR A 36 7.715 9.231 2.325 1.00 0.00 H new ATOM 0 HB THR A 36 5.745 9.826 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.487 12.049 3.915 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.479 10.931 6.029 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.883 9.198 6.026 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.150 10.407 5.712 1.00 0.00 H new ATOM 497 N GLY A 37 9.967 9.741 3.324 1.00 0.00 N ATOM 498 CA GLY A 37 11.332 9.832 3.808 1.00 0.00 C ATOM 499 C GLY A 37 12.204 8.701 3.300 1.00 0.00 C ATOM 500 O GLY A 37 11.939 8.134 2.241 1.00 0.00 O ATOM 0 H GLY A 37 9.785 10.247 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.761 10.785 3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.329 9.823 4.898 1.00 0.00 H new ATOM 504 N GLN A 38 13.246 8.374 4.057 1.00 0.00 N ATOM 505 CA GLN A 38 14.161 7.305 3.675 1.00 0.00 C ATOM 506 C GLN A 38 13.800 6.002 4.381 1.00 0.00 C ATOM 507 O GLN A 38 12.898 5.967 5.218 1.00 0.00 O ATOM 508 CB GLN A 38 15.602 7.695 4.007 1.00 0.00 C ATOM 509 CG GLN A 38 15.875 7.807 5.498 1.00 0.00 C ATOM 510 CD GLN A 38 17.329 7.553 5.846 1.00 0.00 C ATOM 511 OE1 GLN A 38 17.758 6.406 5.973 1.00 0.00 O ATOM 512 NE2 GLN A 38 18.096 8.626 6.003 1.00 0.00 N ATOM 0 H GLN A 38 13.478 8.833 4.938 1.00 0.00 H new ATOM 0 HA GLN A 38 14.072 7.152 2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 38 16.278 6.956 3.577 1.00 0.00 H new ATOM 0 HB3 GLN A 38 15.830 8.649 3.532 1.00 0.00 H new ATOM 0 HG2 GLN A 38 15.592 8.802 5.842 1.00 0.00 H new ATOM 0 HG3 GLN A 38 15.247 7.094 6.033 1.00 0.00 H new ATOM 0 HE21 GLN A 38 17.698 9.558 5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 38 19.083 8.518 6.238 1.00 0.00 H new ATOM 521 N ARG A 39 14.509 4.932 4.037 1.00 0.00 N ATOM 522 CA ARG A 39 14.262 3.626 4.637 1.00 0.00 C ATOM 523 C ARG A 39 15.048 3.467 5.935 1.00 0.00 C ATOM 524 O ARG A 39 16.175 3.943 6.070 1.00 0.00 O ATOM 525 CB ARG A 39 14.641 2.513 3.659 1.00 0.00 C ATOM 526 CG ARG A 39 13.633 2.318 2.538 1.00 0.00 C ATOM 527 CD ARG A 39 14.288 1.735 1.295 1.00 0.00 C ATOM 528 NE ARG A 39 14.854 0.412 1.544 1.00 0.00 N ATOM 529 CZ ARG A 39 15.525 -0.284 0.633 1.00 0.00 C ATOM 530 NH1 ARG A 39 15.712 0.215 -0.581 1.00 0.00 N ATOM 531 NH2 ARG A 39 16.010 -1.481 0.935 1.00 0.00 N ATOM 0 H ARG A 39 15.259 4.944 3.346 1.00 0.00 H new ATOM 0 HA ARG A 39 13.199 3.553 4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.615 2.738 3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 39 14.746 1.578 4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.836 1.656 2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 39 13.171 3.274 2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.552 1.669 0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.074 2.407 0.951 1.00 0.00 H new ATOM 0 HE ARG A 39 14.727 -0.000 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.340 1.135 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.228 -0.321 -1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.868 -1.868 1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 39 16.525 -2.014 0.234 1.00 0.00 H new ATOM 545 N PRO A 40 14.440 2.781 6.914 1.00 0.00 N ATOM 546 CA PRO A 40 15.064 2.543 8.219 1.00 0.00 C ATOM 547 C PRO A 40 16.236 1.571 8.132 1.00 0.00 C ATOM 548 O PRO A 40 16.955 1.362 9.109 1.00 0.00 O ATOM 549 CB PRO A 40 13.929 1.939 9.050 1.00 0.00 C ATOM 550 CG PRO A 40 13.015 1.319 8.050 1.00 0.00 C ATOM 551 CD PRO A 40 13.096 2.185 6.823 1.00 0.00 C ATOM 0 HA PRO A 40 15.482 3.456 8.643 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.306 1.198 9.755 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.416 2.703 9.634 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.317 0.296 7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.994 1.274 8.429 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.976 1.601 5.910 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.318 2.948 6.818 1.00 0.00 H new ATOM 559 N SER A 41 16.422 0.979 6.957 1.00 0.00 N ATOM 560 CA SER A 41 17.506 0.026 6.744 1.00 0.00 C ATOM 561 C SER A 41 18.778 0.484 7.450 1.00 0.00 C ATOM 562 O SER A 41 19.296 -0.204 8.328 1.00 0.00 O ATOM 563 CB SER A 41 17.773 -0.148 5.248 1.00 0.00 C ATOM 564 OG SER A 41 16.795 -0.979 4.648 1.00 0.00 O ATOM 0 H SER A 41 15.837 1.142 6.138 1.00 0.00 H new ATOM 0 HA SER A 41 17.203 -0.932 7.165 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.775 0.827 4.760 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.762 -0.581 5.100 1.00 0.00 H new ATOM 0 HG SER A 41 16.987 -1.073 3.692 1.00 0.00 H new ATOM 570 N GLY A 42 19.277 1.653 7.058 1.00 0.00 N ATOM 571 CA GLY A 42 20.485 2.184 7.662 1.00 0.00 C ATOM 572 C GLY A 42 21.492 2.653 6.630 1.00 0.00 C ATOM 573 O GLY A 42 21.876 3.822 6.593 1.00 0.00 O ATOM 0 H GLY A 42 18.866 2.241 6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.225 3.017 8.316 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.941 1.418 8.288 1.00 0.00 H new ATOM 577 N PRO A 43 21.938 1.726 5.769 1.00 0.00 N ATOM 578 CA PRO A 43 22.913 2.028 4.717 1.00 0.00 C ATOM 579 C PRO A 43 22.327 2.908 3.618 1.00 0.00 C ATOM 580 O PRO A 43 21.297 2.580 3.029 1.00 0.00 O ATOM 581 CB PRO A 43 23.273 0.648 4.161 1.00 0.00 C ATOM 582 CG PRO A 43 22.086 -0.202 4.460 1.00 0.00 C ATOM 583 CD PRO A 43 21.524 0.313 5.755 1.00 0.00 C ATOM 0 HA PRO A 43 23.768 2.585 5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.469 0.692 3.090 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.172 0.253 4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.348 -0.136 3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.369 -1.251 4.547 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.439 0.212 5.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.923 -0.231 6.611 1.00 0.00 H new ATOM 591 N SER A 44 22.990 4.028 3.347 1.00 0.00 N ATOM 592 CA SER A 44 22.533 4.958 2.321 1.00 0.00 C ATOM 593 C SER A 44 23.706 5.474 1.494 1.00 0.00 C ATOM 594 O SER A 44 24.830 5.572 1.985 1.00 0.00 O ATOM 595 CB SER A 44 21.790 6.132 2.962 1.00 0.00 C ATOM 596 OG SER A 44 20.919 6.753 2.032 1.00 0.00 O ATOM 0 H SER A 44 23.845 4.313 3.824 1.00 0.00 H new ATOM 0 HA SER A 44 21.852 4.424 1.659 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.219 5.780 3.821 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.509 6.861 3.335 1.00 0.00 H new ATOM 0 HG SER A 44 20.455 7.499 2.466 1.00 0.00 H new ATOM 602 N SER A 45 23.435 5.802 0.235 1.00 0.00 N ATOM 603 CA SER A 45 24.468 6.305 -0.664 1.00 0.00 C ATOM 604 C SER A 45 25.601 5.294 -0.809 1.00 0.00 C ATOM 605 O SER A 45 26.776 5.656 -0.805 1.00 0.00 O ATOM 606 CB SER A 45 25.019 7.635 -0.147 1.00 0.00 C ATOM 607 OG SER A 45 24.156 8.709 -0.480 1.00 0.00 O ATOM 0 H SER A 45 22.509 5.729 -0.186 1.00 0.00 H new ATOM 0 HA SER A 45 24.018 6.462 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 45 25.142 7.585 0.935 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.007 7.813 -0.572 1.00 0.00 H new ATOM 0 HG SER A 45 24.530 9.547 -0.137 1.00 0.00 H new ATOM 613 N GLY A 46 25.237 4.021 -0.936 1.00 0.00 N ATOM 614 CA GLY A 46 26.233 2.976 -1.080 1.00 0.00 C ATOM 615 C GLY A 46 25.697 1.761 -1.812 1.00 0.00 C ATOM 616 O GLY A 46 24.491 1.683 -2.040 1.00 0.00 O ATOM 0 H GLY A 46 24.270 3.696 -0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.094 3.371 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.585 2.676 -0.093 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.468 -0.140 2.656 1.00 0.00 ZN