USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, 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 Set 1.1: A 11 LYS NZ :NH3+ -157:sc= -0.15 (180deg=-0.506) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= -0.823 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.177 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 -12:sc= 0.603 USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -5.47! (180deg=-7.56!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0607) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.533 USER MOD Single : A 27 SER OG : rot 80:sc= 1.25 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.767 F(o=-2.1!,f=-0.77) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 35 HIS : no HD1:sc= -0.932 K(o=-0.93,f=-2) USER MOD Single : A 36 THR OG1 : rot -32:sc= -0.025 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 41 SER OG : rot 18:sc= 0.175 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 5.790 -36.741 -4.818 1.00 0.00 N ATOM 2 CA GLY A 1 6.392 -35.498 -4.372 1.00 0.00 C ATOM 3 C GLY A 1 5.606 -34.281 -4.818 1.00 0.00 C ATOM 4 O GLY A 1 6.161 -33.362 -5.421 1.00 0.00 O ATOM 0 H1 GLY A 1 6.364 -37.543 -4.488 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.829 -36.820 -4.429 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.745 -36.752 -5.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.463 -35.502 -3.284 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.409 -35.431 -4.758 1.00 0.00 H new ATOM 8 N SER A 2 4.310 -34.274 -4.521 1.00 0.00 N ATOM 9 CA SER A 2 3.445 -33.163 -4.901 1.00 0.00 C ATOM 10 C SER A 2 4.116 -31.825 -4.600 1.00 0.00 C ATOM 11 O SER A 2 4.575 -31.586 -3.484 1.00 0.00 O ATOM 12 CB SER A 2 2.109 -33.253 -4.162 1.00 0.00 C ATOM 13 OG SER A 2 2.303 -33.284 -2.758 1.00 0.00 O ATOM 0 H SER A 2 3.836 -35.025 -4.019 1.00 0.00 H new ATOM 0 HA SER A 2 3.264 -33.227 -5.974 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.485 -32.399 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.575 -34.149 -4.478 1.00 0.00 H new ATOM 0 HG SER A 2 3.167 -32.878 -2.538 1.00 0.00 H new ATOM 19 N SER A 3 4.167 -30.957 -5.606 1.00 0.00 N ATOM 20 CA SER A 3 4.785 -29.645 -5.452 1.00 0.00 C ATOM 21 C SER A 3 3.750 -28.603 -5.038 1.00 0.00 C ATOM 22 O SER A 3 2.601 -28.646 -5.475 1.00 0.00 O ATOM 23 CB SER A 3 5.460 -29.220 -6.757 1.00 0.00 C ATOM 24 OG SER A 3 6.750 -29.793 -6.875 1.00 0.00 O ATOM 0 H SER A 3 3.788 -31.139 -6.535 1.00 0.00 H new ATOM 0 HA SER A 3 5.539 -29.715 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.845 -29.524 -7.604 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.537 -28.133 -6.793 1.00 0.00 H new ATOM 0 HG SER A 3 7.159 -29.507 -7.718 1.00 0.00 H new ATOM 30 N GLY A 4 4.168 -27.667 -4.191 1.00 0.00 N ATOM 31 CA GLY A 4 3.266 -26.627 -3.732 1.00 0.00 C ATOM 32 C GLY A 4 3.526 -25.295 -4.406 1.00 0.00 C ATOM 33 O GLY A 4 4.609 -24.725 -4.273 1.00 0.00 O ATOM 0 H GLY A 4 5.114 -27.611 -3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.237 -26.932 -3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.369 -26.511 -2.653 1.00 0.00 H new ATOM 37 N SER A 5 2.531 -24.797 -5.134 1.00 0.00 N ATOM 38 CA SER A 5 2.659 -23.526 -5.836 1.00 0.00 C ATOM 39 C SER A 5 2.750 -22.366 -4.849 1.00 0.00 C ATOM 40 O SER A 5 1.898 -22.215 -3.973 1.00 0.00 O ATOM 41 CB SER A 5 1.472 -23.318 -6.778 1.00 0.00 C ATOM 42 OG SER A 5 1.775 -22.360 -7.778 1.00 0.00 O ATOM 0 H SER A 5 1.627 -25.255 -5.253 1.00 0.00 H new ATOM 0 HA SER A 5 3.578 -23.554 -6.422 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.205 -24.265 -7.247 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.604 -22.990 -6.207 1.00 0.00 H new ATOM 0 HG SER A 5 1.001 -22.247 -8.368 1.00 0.00 H new ATOM 48 N SER A 6 3.788 -21.550 -4.998 1.00 0.00 N ATOM 49 CA SER A 6 3.993 -20.405 -4.118 1.00 0.00 C ATOM 50 C SER A 6 3.356 -19.149 -4.704 1.00 0.00 C ATOM 51 O SER A 6 3.268 -18.993 -5.921 1.00 0.00 O ATOM 52 CB SER A 6 5.488 -20.174 -3.888 1.00 0.00 C ATOM 53 OG SER A 6 6.030 -21.160 -3.028 1.00 0.00 O ATOM 0 H SER A 6 4.500 -21.660 -5.720 1.00 0.00 H new ATOM 0 HA SER A 6 3.515 -20.621 -3.163 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.013 -20.192 -4.843 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.644 -19.185 -3.457 1.00 0.00 H new ATOM 0 HG SER A 6 6.987 -20.991 -2.898 1.00 0.00 H new ATOM 59 N GLY A 7 2.913 -18.253 -3.827 1.00 0.00 N ATOM 60 CA GLY A 7 2.290 -17.022 -4.274 1.00 0.00 C ATOM 61 C GLY A 7 3.280 -16.069 -4.914 1.00 0.00 C ATOM 62 O GLY A 7 3.897 -15.250 -4.231 1.00 0.00 O ATOM 0 H GLY A 7 2.975 -18.358 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.502 -17.257 -4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.814 -16.531 -3.425 1.00 0.00 H new ATOM 66 N THR A 8 3.437 -16.176 -6.230 1.00 0.00 N ATOM 67 CA THR A 8 4.363 -15.320 -6.961 1.00 0.00 C ATOM 68 C THR A 8 3.651 -14.093 -7.520 1.00 0.00 C ATOM 69 O THR A 8 4.290 -13.163 -8.011 1.00 0.00 O ATOM 70 CB THR A 8 5.036 -16.081 -8.119 1.00 0.00 C ATOM 71 OG1 THR A 8 5.842 -15.185 -8.891 1.00 0.00 O ATOM 72 CG2 THR A 8 3.995 -16.734 -9.015 1.00 0.00 C ATOM 0 H THR A 8 2.935 -16.847 -6.811 1.00 0.00 H new ATOM 0 HA THR A 8 5.128 -15.002 -6.252 1.00 0.00 H new ATOM 0 HB THR A 8 5.667 -16.861 -7.693 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.638 -14.261 -8.638 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.494 -17.265 -9.825 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.402 -17.438 -8.431 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.342 -15.968 -9.432 1.00 0.00 H new ATOM 80 N GLY A 9 2.324 -14.097 -7.442 1.00 0.00 N ATOM 81 CA GLY A 9 1.548 -12.978 -7.943 1.00 0.00 C ATOM 82 C GLY A 9 1.536 -11.804 -6.984 1.00 0.00 C ATOM 83 O GLY A 9 2.194 -11.838 -5.945 1.00 0.00 O ATOM 0 H GLY A 9 1.772 -14.855 -7.041 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.957 -12.656 -8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.524 -13.303 -8.127 1.00 0.00 H new ATOM 87 N GLU A 10 0.787 -10.763 -7.334 1.00 0.00 N ATOM 88 CA GLU A 10 0.696 -9.573 -6.497 1.00 0.00 C ATOM 89 C GLU A 10 -0.759 -9.155 -6.304 1.00 0.00 C ATOM 90 O GLU A 10 -1.527 -9.074 -7.263 1.00 0.00 O ATOM 91 CB GLU A 10 1.490 -8.423 -7.118 1.00 0.00 C ATOM 92 CG GLU A 10 1.853 -7.329 -6.128 1.00 0.00 C ATOM 93 CD GLU A 10 2.615 -7.857 -4.928 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.283 -8.903 -5.062 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.543 -7.223 -3.855 1.00 0.00 O ATOM 0 H GLU A 10 0.235 -10.720 -8.191 1.00 0.00 H new ATOM 0 HA GLU A 10 1.121 -9.812 -5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.404 -8.820 -7.559 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.908 -7.988 -7.930 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.455 -6.573 -6.632 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.943 -6.836 -5.787 1.00 0.00 H new ATOM 102 N LYS A 11 -1.132 -8.890 -5.056 1.00 0.00 N ATOM 103 CA LYS A 11 -2.493 -8.479 -4.734 1.00 0.00 C ATOM 104 C LYS A 11 -2.659 -6.971 -4.896 1.00 0.00 C ATOM 105 O LYS A 11 -1.709 -6.200 -4.759 1.00 0.00 O ATOM 106 CB LYS A 11 -2.848 -8.891 -3.304 1.00 0.00 C ATOM 107 CG LYS A 11 -2.757 -10.388 -3.062 1.00 0.00 C ATOM 108 CD LYS A 11 -3.848 -11.140 -3.806 1.00 0.00 C ATOM 109 CE LYS A 11 -5.169 -11.093 -3.055 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.097 -11.824 -1.759 1.00 0.00 N ATOM 0 H LYS A 11 -0.509 -8.953 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.170 -8.978 -5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.181 -8.378 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.861 -8.556 -3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.780 -10.751 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.838 -10.591 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.977 -10.708 -4.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.545 -12.178 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.446 -10.055 -2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.954 -11.527 -3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.054 -12.108 -1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.503 -12.670 -1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.684 -11.204 -1.033 1.00 0.00 H new ATOM 124 N PRO A 12 -3.894 -6.539 -5.192 1.00 0.00 N ATOM 125 CA PRO A 12 -4.213 -5.120 -5.376 1.00 0.00 C ATOM 126 C PRO A 12 -4.146 -4.337 -4.070 1.00 0.00 C ATOM 127 O PRO A 12 -3.633 -3.218 -4.031 1.00 0.00 O ATOM 128 CB PRO A 12 -5.647 -5.146 -5.912 1.00 0.00 C ATOM 129 CG PRO A 12 -6.217 -6.426 -5.407 1.00 0.00 C ATOM 130 CD PRO A 12 -5.073 -7.402 -5.369 1.00 0.00 C ATOM 0 HA PRO A 12 -3.504 -4.625 -6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.219 -4.290 -5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.663 -5.108 -7.001 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.652 -6.296 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.013 -6.783 -6.060 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.178 -8.112 -4.549 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.011 -7.984 -6.289 1.00 0.00 H new ATOM 138 N TYR A 13 -4.667 -4.931 -3.002 1.00 0.00 N ATOM 139 CA TYR A 13 -4.668 -4.287 -1.694 1.00 0.00 C ATOM 140 C TYR A 13 -3.419 -4.661 -0.902 1.00 0.00 C ATOM 141 O TYR A 13 -3.485 -4.919 0.300 1.00 0.00 O ATOM 142 CB TYR A 13 -5.920 -4.682 -0.909 1.00 0.00 C ATOM 143 CG TYR A 13 -6.323 -6.127 -1.097 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.388 -7.149 -0.986 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.637 -6.471 -1.388 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.750 -8.471 -1.158 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.009 -7.790 -1.560 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.062 -8.786 -1.444 1.00 0.00 C ATOM 149 OH TYR A 13 -7.428 -10.101 -1.617 1.00 0.00 O ATOM 0 H TYR A 13 -5.094 -5.857 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.669 -3.208 -1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.747 -4.497 0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.747 -4.041 -1.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.360 -6.905 -0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.381 -5.693 -1.481 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.010 -9.253 -1.069 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.036 -8.040 -1.784 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.387 -10.151 -1.811 1.00 0.00 H new ATOM 159 N LYS A 14 -2.279 -4.687 -1.584 1.00 0.00 N ATOM 160 CA LYS A 14 -1.013 -5.026 -0.947 1.00 0.00 C ATOM 161 C LYS A 14 0.054 -3.984 -1.268 1.00 0.00 C ATOM 162 O LYS A 14 0.302 -3.672 -2.433 1.00 0.00 O ATOM 163 CB LYS A 14 -0.543 -6.409 -1.404 1.00 0.00 C ATOM 164 CG LYS A 14 0.637 -6.944 -0.611 1.00 0.00 C ATOM 165 CD LYS A 14 0.180 -7.745 0.597 1.00 0.00 C ATOM 166 CE LYS A 14 1.294 -8.631 1.132 1.00 0.00 C ATOM 167 NZ LYS A 14 2.355 -7.838 1.813 1.00 0.00 N ATOM 0 H LYS A 14 -2.206 -4.477 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.170 -5.040 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.373 -7.111 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.269 -6.360 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.253 -7.573 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.262 -6.114 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.154 -7.065 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.677 -8.361 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.877 -9.356 1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.734 -9.197 0.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.280 -8.287 1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.369 -6.873 1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.159 -7.800 2.834 1.00 0.00 H new ATOM 181 N CYS A 15 0.685 -3.450 -0.227 1.00 0.00 N ATOM 182 CA CYS A 15 1.726 -2.444 -0.397 1.00 0.00 C ATOM 183 C CYS A 15 2.773 -2.910 -1.404 1.00 0.00 C ATOM 184 O CYS A 15 3.179 -4.072 -1.400 1.00 0.00 O ATOM 185 CB CYS A 15 2.394 -2.139 0.946 1.00 0.00 C ATOM 186 SG CYS A 15 3.283 -0.550 0.990 1.00 0.00 S ATOM 0 H CYS A 15 0.493 -3.698 0.744 1.00 0.00 H new ATOM 0 HA CYS A 15 1.260 -1.535 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.633 -2.139 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.093 -2.941 1.182 1.00 0.00 H new ATOM 191 N MET A 16 3.206 -1.995 -2.265 1.00 0.00 N ATOM 192 CA MET A 16 4.207 -2.312 -3.277 1.00 0.00 C ATOM 193 C MET A 16 5.601 -1.905 -2.809 1.00 0.00 C ATOM 194 O MET A 16 6.600 -2.486 -3.230 1.00 0.00 O ATOM 195 CB MET A 16 3.873 -1.608 -4.594 1.00 0.00 C ATOM 196 CG MET A 16 4.584 -2.203 -5.799 1.00 0.00 C ATOM 197 SD MET A 16 6.293 -1.647 -5.941 1.00 0.00 S ATOM 198 CE MET A 16 7.129 -3.199 -6.257 1.00 0.00 C ATOM 0 H MET A 16 2.880 -1.029 -2.282 1.00 0.00 H new ATOM 0 HA MET A 16 4.197 -3.390 -3.437 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.796 -1.654 -4.758 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.138 -0.554 -4.510 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.565 -3.290 -5.727 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.042 -1.934 -6.705 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.198 -3.020 -6.369 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.960 -3.880 -5.423 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.738 -3.643 -7.172 1.00 0.00 H new ATOM 208 N GLU A 17 5.659 -0.902 -1.938 1.00 0.00 N ATOM 209 CA GLU A 17 6.931 -0.418 -1.415 1.00 0.00 C ATOM 210 C GLU A 17 7.571 -1.454 -0.495 1.00 0.00 C ATOM 211 O GLU A 17 8.588 -2.059 -0.835 1.00 0.00 O ATOM 212 CB GLU A 17 6.729 0.897 -0.658 1.00 0.00 C ATOM 213 CG GLU A 17 7.996 1.424 -0.006 1.00 0.00 C ATOM 214 CD GLU A 17 9.101 1.690 -1.010 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.831 0.738 -1.357 1.00 0.00 O ATOM 216 OE2 GLU A 17 9.236 2.852 -1.449 1.00 0.00 O ATOM 0 H GLU A 17 4.841 -0.409 -1.580 1.00 0.00 H new ATOM 0 HA GLU A 17 7.599 -0.245 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.346 1.649 -1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.969 0.752 0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.768 2.345 0.530 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.347 0.703 0.733 1.00 0.00 H new ATOM 223 N CYS A 18 6.968 -1.653 0.672 1.00 0.00 N ATOM 224 CA CYS A 18 7.477 -2.614 1.643 1.00 0.00 C ATOM 225 C CYS A 18 6.809 -3.974 1.464 1.00 0.00 C ATOM 226 O CYS A 18 7.475 -5.008 1.450 1.00 0.00 O ATOM 227 CB CYS A 18 7.247 -2.103 3.067 1.00 0.00 C ATOM 228 SG CYS A 18 5.497 -2.071 3.572 1.00 0.00 S ATOM 0 H CYS A 18 6.125 -1.161 0.969 1.00 0.00 H new ATOM 0 HA CYS A 18 8.548 -2.730 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.803 -2.733 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.657 -1.096 3.151 1.00 0.00 H new ATOM 233 N GLY A 19 5.486 -3.964 1.328 1.00 0.00 N ATOM 234 CA GLY A 19 4.749 -5.201 1.153 1.00 0.00 C ATOM 235 C GLY A 19 4.066 -5.655 2.427 1.00 0.00 C ATOM 236 O GLY A 19 4.654 -6.376 3.233 1.00 0.00 O ATOM 0 H GLY A 19 4.912 -3.121 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.001 -5.067 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.430 -5.981 0.812 1.00 0.00 H new ATOM 240 N LYS A 20 2.820 -5.231 2.612 1.00 0.00 N ATOM 241 CA LYS A 20 2.055 -5.598 3.798 1.00 0.00 C ATOM 242 C LYS A 20 0.572 -5.737 3.467 1.00 0.00 C ATOM 243 O LYS A 20 0.077 -5.123 2.523 1.00 0.00 O ATOM 244 CB LYS A 20 2.246 -4.551 4.897 1.00 0.00 C ATOM 245 CG LYS A 20 3.483 -4.782 5.749 1.00 0.00 C ATOM 246 CD LYS A 20 3.774 -3.590 6.645 1.00 0.00 C ATOM 247 CE LYS A 20 4.749 -3.952 7.755 1.00 0.00 C ATOM 248 NZ LYS A 20 4.099 -4.765 8.820 1.00 0.00 N ATOM 0 H LYS A 20 2.319 -4.633 1.955 1.00 0.00 H new ATOM 0 HA LYS A 20 2.422 -6.561 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.309 -3.564 4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.367 -4.548 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.343 -5.673 6.361 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.341 -4.971 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.186 -2.777 6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.844 -3.225 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.588 -4.507 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.157 -3.040 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.727 -4.820 9.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.201 -4.320 9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.915 -5.724 8.461 1.00 0.00 H new ATOM 262 N ALA A 21 -0.131 -6.548 4.251 1.00 0.00 N ATOM 263 CA ALA A 21 -1.557 -6.765 4.043 1.00 0.00 C ATOM 264 C ALA A 21 -2.388 -5.866 4.953 1.00 0.00 C ATOM 265 O ALA A 21 -2.000 -5.586 6.088 1.00 0.00 O ATOM 266 CB ALA A 21 -1.909 -8.226 4.278 1.00 0.00 C ATOM 0 H ALA A 21 0.264 -7.066 5.036 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.791 -6.508 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.977 -8.373 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.349 -8.852 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.653 -8.502 5.301 1.00 0.00 H new ATOM 272 N PHE A 22 -3.532 -5.416 4.449 1.00 0.00 N ATOM 273 CA PHE A 22 -4.416 -4.547 5.216 1.00 0.00 C ATOM 274 C PHE A 22 -5.879 -4.855 4.911 1.00 0.00 C ATOM 275 O PHE A 22 -6.244 -5.123 3.767 1.00 0.00 O ATOM 276 CB PHE A 22 -4.117 -3.078 4.907 1.00 0.00 C ATOM 277 CG PHE A 22 -2.808 -2.602 5.469 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.613 -2.936 4.854 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.774 -1.820 6.613 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.406 -2.499 5.369 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.571 -1.380 7.131 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.386 -1.721 6.510 1.00 0.00 C ATOM 0 H PHE A 22 -3.869 -5.639 3.512 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.237 -4.732 6.275 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.113 -2.936 3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.921 -2.460 5.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.624 -3.545 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.697 -1.552 7.105 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.519 -2.766 4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.558 -0.769 8.022 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.555 -1.380 6.916 1.00 0.00 H new ATOM 292 N GLY A 23 -6.714 -4.815 5.945 1.00 0.00 N ATOM 293 CA GLY A 23 -8.128 -5.092 5.769 1.00 0.00 C ATOM 294 C GLY A 23 -8.674 -4.519 4.476 1.00 0.00 C ATOM 295 O GLY A 23 -8.936 -5.256 3.525 1.00 0.00 O ATOM 0 H GLY A 23 -6.436 -4.596 6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.288 -6.170 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.684 -4.677 6.610 1.00 0.00 H new ATOM 299 N ASP A 24 -8.847 -3.203 4.440 1.00 0.00 N ATOM 300 CA ASP A 24 -9.366 -2.531 3.254 1.00 0.00 C ATOM 301 C ASP A 24 -8.342 -1.550 2.693 1.00 0.00 C ATOM 302 O ASP A 24 -7.615 -0.900 3.444 1.00 0.00 O ATOM 303 CB ASP A 24 -10.666 -1.797 3.585 1.00 0.00 C ATOM 304 CG ASP A 24 -10.552 -0.956 4.841 1.00 0.00 C ATOM 305 OD1 ASP A 24 -9.494 -0.322 5.036 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.521 -0.931 5.629 1.00 0.00 O ATOM 0 H ASP A 24 -8.635 -2.579 5.219 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.569 -3.289 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.942 -1.157 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.469 -2.524 3.709 1.00 0.00 H new ATOM 311 N ASN A 25 -8.290 -1.448 1.369 1.00 0.00 N ATOM 312 CA ASN A 25 -7.354 -0.547 0.707 1.00 0.00 C ATOM 313 C ASN A 25 -7.422 0.851 1.316 1.00 0.00 C ATOM 314 O ASN A 25 -6.394 1.476 1.578 1.00 0.00 O ATOM 315 CB ASN A 25 -7.652 -0.478 -0.792 1.00 0.00 C ATOM 316 CG ASN A 25 -7.248 0.850 -1.401 1.00 0.00 C ATOM 317 OD1 ASN A 25 -8.097 1.669 -1.752 1.00 0.00 O ATOM 318 ND2 ASN A 25 -5.944 1.069 -1.531 1.00 0.00 N ATOM 0 H ASN A 25 -8.885 -1.979 0.733 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.347 -0.939 0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.124 -1.284 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.717 -0.641 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.612 1.944 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.275 0.362 -1.226 1.00 0.00 H new ATOM 325 N SER A 26 -8.640 1.334 1.538 1.00 0.00 N ATOM 326 CA SER A 26 -8.843 2.659 2.112 1.00 0.00 C ATOM 327 C SER A 26 -7.782 2.963 3.166 1.00 0.00 C ATOM 328 O SER A 26 -7.197 4.046 3.180 1.00 0.00 O ATOM 329 CB SER A 26 -10.238 2.761 2.732 1.00 0.00 C ATOM 330 OG SER A 26 -10.449 1.735 3.686 1.00 0.00 O ATOM 0 H SER A 26 -9.501 0.828 1.329 1.00 0.00 H new ATOM 0 HA SER A 26 -8.755 3.393 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.357 3.734 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.993 2.694 1.949 1.00 0.00 H new ATOM 0 HG SER A 26 -11.347 1.823 4.068 1.00 0.00 H new ATOM 336 N SER A 27 -7.540 1.998 4.048 1.00 0.00 N ATOM 337 CA SER A 27 -6.553 2.162 5.109 1.00 0.00 C ATOM 338 C SER A 27 -5.155 2.342 4.526 1.00 0.00 C ATOM 339 O SER A 27 -4.415 3.242 4.926 1.00 0.00 O ATOM 340 CB SER A 27 -6.576 0.954 6.047 1.00 0.00 C ATOM 341 OG SER A 27 -7.782 0.907 6.789 1.00 0.00 O ATOM 0 H SER A 27 -8.014 1.095 4.049 1.00 0.00 H new ATOM 0 HA SER A 27 -6.809 3.057 5.676 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.466 0.037 5.467 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.727 1.003 6.729 1.00 0.00 H new ATOM 0 HG SER A 27 -8.493 0.524 6.234 1.00 0.00 H new ATOM 347 N CYS A 28 -4.799 1.479 3.581 1.00 0.00 N ATOM 348 CA CYS A 28 -3.489 1.541 2.943 1.00 0.00 C ATOM 349 C CYS A 28 -3.120 2.980 2.598 1.00 0.00 C ATOM 350 O CYS A 28 -1.984 3.409 2.807 1.00 0.00 O ATOM 351 CB CYS A 28 -3.473 0.680 1.679 1.00 0.00 C ATOM 352 SG CYS A 28 -1.834 0.485 0.940 1.00 0.00 S ATOM 0 H CYS A 28 -5.399 0.728 3.240 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.751 1.155 3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.871 -0.306 1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.142 1.124 0.942 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.923 -0.260 -0.122 1.00 0.00 H new ATOM 358 N THR A 29 -4.086 3.722 2.065 1.00 0.00 N ATOM 359 CA THR A 29 -3.862 5.112 1.688 1.00 0.00 C ATOM 360 C THR A 29 -2.890 5.792 2.645 1.00 0.00 C ATOM 361 O THR A 29 -2.045 6.583 2.227 1.00 0.00 O ATOM 362 CB THR A 29 -5.182 5.907 1.664 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.070 7.013 0.762 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.534 6.413 3.054 1.00 0.00 C ATOM 0 H THR A 29 -5.031 3.383 1.885 1.00 0.00 H new ATOM 0 HA THR A 29 -3.433 5.102 0.686 1.00 0.00 H new ATOM 0 HB THR A 29 -5.976 5.241 1.326 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.913 7.513 0.751 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.469 6.971 3.012 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.647 5.567 3.732 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.739 7.065 3.416 1.00 0.00 H new ATOM 372 N GLN A 30 -3.015 5.478 3.930 1.00 0.00 N ATOM 373 CA GLN A 30 -2.146 6.060 4.946 1.00 0.00 C ATOM 374 C GLN A 30 -0.848 5.269 5.070 1.00 0.00 C ATOM 375 O GLN A 30 0.234 5.846 5.184 1.00 0.00 O ATOM 376 CB GLN A 30 -2.862 6.101 6.297 1.00 0.00 C ATOM 377 CG GLN A 30 -1.917 6.110 7.487 1.00 0.00 C ATOM 378 CD GLN A 30 -1.126 7.398 7.595 1.00 0.00 C ATOM 379 OE1 GLN A 30 0.096 7.303 8.107 1.00 0.00 O flip ATOM 380 NE2 GLN A 30 -1.608 8.469 7.224 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.709 4.824 4.292 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.903 7.078 4.640 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.492 6.989 6.338 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.523 5.237 6.375 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.490 5.963 8.402 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.227 5.270 7.404 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.551 8.497 6.836 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.064 9.328 7.304 1.00 0.00 H new ATOM 389 N HIS A 31 -0.962 3.945 5.047 1.00 0.00 N ATOM 390 CA HIS A 31 0.203 3.075 5.156 1.00 0.00 C ATOM 391 C HIS A 31 1.261 3.450 4.122 1.00 0.00 C ATOM 392 O HIS A 31 2.444 3.161 4.299 1.00 0.00 O ATOM 393 CB HIS A 31 -0.207 1.613 4.975 1.00 0.00 C ATOM 394 CG HIS A 31 0.955 0.675 4.854 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.759 0.332 5.920 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.445 0.006 3.785 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.695 -0.506 5.511 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.526 -0.720 4.219 1.00 0.00 N ATOM 0 H HIS A 31 -1.850 3.451 4.954 1.00 0.00 H new ATOM 0 HA HIS A 31 0.630 3.205 6.150 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.822 1.309 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.828 1.526 4.083 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.649 0.672 6.875 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.058 0.037 2.777 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.467 -0.942 6.128 1.00 0.00 H new ATOM 406 N GLN A 32 0.825 4.095 3.045 1.00 0.00 N ATOM 407 CA GLN A 32 1.735 4.508 1.983 1.00 0.00 C ATOM 408 C GLN A 32 2.535 5.738 2.399 1.00 0.00 C ATOM 409 O GLN A 32 3.692 5.899 2.011 1.00 0.00 O ATOM 410 CB GLN A 32 0.955 4.802 0.700 1.00 0.00 C ATOM 411 CG GLN A 32 1.795 4.688 -0.562 1.00 0.00 C ATOM 412 CD GLN A 32 0.994 4.951 -1.822 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.011 5.663 -1.795 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.434 4.377 -2.935 1.00 0.00 N ATOM 0 H GLN A 32 -0.151 4.343 2.885 1.00 0.00 H new ATOM 0 HA GLN A 32 2.431 3.690 1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.114 4.113 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.539 5.808 0.760 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.623 5.395 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.231 3.690 -0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.271 3.795 -2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.935 4.518 -3.813 1.00 0.00 H new ATOM 423 N ARG A 33 1.910 6.604 3.191 1.00 0.00 N ATOM 424 CA ARG A 33 2.563 7.820 3.659 1.00 0.00 C ATOM 425 C ARG A 33 3.702 7.491 4.620 1.00 0.00 C ATOM 426 O ARG A 33 4.516 8.353 4.953 1.00 0.00 O ATOM 427 CB ARG A 33 1.550 8.737 4.346 1.00 0.00 C ATOM 428 CG ARG A 33 1.871 10.215 4.204 1.00 0.00 C ATOM 429 CD ARG A 33 1.194 10.817 2.982 1.00 0.00 C ATOM 430 NE ARG A 33 1.929 10.529 1.753 1.00 0.00 N ATOM 431 CZ ARG A 33 1.604 11.034 0.567 1.00 0.00 C ATOM 432 NH1 ARG A 33 0.562 11.846 0.452 1.00 0.00 N ATOM 433 NH2 ARG A 33 2.321 10.725 -0.505 1.00 0.00 N ATOM 0 H ARG A 33 0.952 6.485 3.522 1.00 0.00 H new ATOM 0 HA ARG A 33 2.979 8.335 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.561 8.547 3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.504 8.484 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.548 10.746 5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.950 10.348 4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.180 10.425 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.109 11.896 3.109 1.00 0.00 H new ATOM 0 HE ARG A 33 2.735 9.907 1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.008 12.084 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.315 12.232 -0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.122 10.100 -0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.071 11.113 -1.415 1.00 0.00 H new ATOM 447 N LEU A 34 3.752 6.240 5.063 1.00 0.00 N ATOM 448 CA LEU A 34 4.790 5.796 5.987 1.00 0.00 C ATOM 449 C LEU A 34 6.123 5.625 5.266 1.00 0.00 C ATOM 450 O LEU A 34 7.185 5.655 5.889 1.00 0.00 O ATOM 451 CB LEU A 34 4.382 4.478 6.648 1.00 0.00 C ATOM 452 CG LEU A 34 3.263 4.566 7.687 1.00 0.00 C ATOM 453 CD1 LEU A 34 1.960 4.997 7.033 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.090 3.232 8.399 1.00 0.00 C ATOM 0 H LEU A 34 3.086 5.515 4.797 1.00 0.00 H new ATOM 0 HA LEU A 34 4.909 6.559 6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.072 3.784 5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.262 4.047 7.126 1.00 0.00 H new ATOM 0 HG LEU A 34 3.539 5.317 8.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.176 5.054 7.788 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.091 5.976 6.571 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.678 4.271 6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.290 3.313 9.135 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.837 2.461 7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.019 2.965 8.902 1.00 0.00 H new ATOM 466 N HIS A 35 6.060 5.448 3.950 1.00 0.00 N ATOM 467 CA HIS A 35 7.264 5.276 3.144 1.00 0.00 C ATOM 468 C HIS A 35 7.482 6.478 2.230 1.00 0.00 C ATOM 469 O HIS A 35 8.241 6.407 1.262 1.00 0.00 O ATOM 470 CB HIS A 35 7.165 3.998 2.310 1.00 0.00 C ATOM 471 CG HIS A 35 6.345 2.924 2.955 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.880 1.972 3.798 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.021 2.654 2.878 1.00 0.00 C ATOM 474 CE1 HIS A 35 5.920 1.163 4.210 1.00 0.00 C ATOM 475 NE2 HIS A 35 4.782 1.555 3.666 1.00 0.00 N ATOM 0 H HIS A 35 5.189 5.420 3.419 1.00 0.00 H new ATOM 0 HA HIS A 35 8.116 5.196 3.819 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.733 4.240 1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.169 3.616 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.288 3.201 2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.045 0.324 4.878 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.874 1.113 3.808 1.00 0.00 H new ATOM 483 N THR A 36 6.812 7.583 2.543 1.00 0.00 N ATOM 484 CA THR A 36 6.932 8.800 1.750 1.00 0.00 C ATOM 485 C THR A 36 7.789 9.839 2.463 1.00 0.00 C ATOM 486 O THR A 36 8.558 10.563 1.831 1.00 0.00 O ATOM 487 CB THR A 36 5.550 9.411 1.448 1.00 0.00 C ATOM 488 OG1 THR A 36 4.873 9.720 2.671 1.00 0.00 O ATOM 489 CG2 THR A 36 4.704 8.454 0.622 1.00 0.00 C ATOM 0 H THR A 36 6.181 7.660 3.340 1.00 0.00 H new ATOM 0 HA THR A 36 7.411 8.520 0.812 1.00 0.00 H new ATOM 0 HB THR A 36 5.699 10.326 0.875 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.136 9.077 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.733 8.907 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.208 8.244 -0.321 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.563 7.524 1.173 1.00 0.00 H new ATOM 497 N GLY A 37 7.654 9.906 3.784 1.00 0.00 N ATOM 498 CA GLY A 37 8.424 10.860 4.561 1.00 0.00 C ATOM 499 C GLY A 37 7.697 12.178 4.746 1.00 0.00 C ATOM 500 O GLY A 37 7.034 12.390 5.761 1.00 0.00 O ATOM 0 H GLY A 37 7.025 9.317 4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.648 10.432 5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.378 11.041 4.066 1.00 0.00 H new ATOM 504 N GLN A 38 7.823 13.064 3.764 1.00 0.00 N ATOM 505 CA GLN A 38 7.175 14.369 3.826 1.00 0.00 C ATOM 506 C GLN A 38 5.668 14.220 4.005 1.00 0.00 C ATOM 507 O GLN A 38 5.068 13.259 3.523 1.00 0.00 O ATOM 508 CB GLN A 38 7.473 15.170 2.557 1.00 0.00 C ATOM 509 CG GLN A 38 6.941 14.522 1.289 1.00 0.00 C ATOM 510 CD GLN A 38 7.469 15.183 0.031 1.00 0.00 C ATOM 511 OE1 GLN A 38 7.864 16.349 0.047 1.00 0.00 O ATOM 512 NE2 GLN A 38 7.478 14.439 -1.069 1.00 0.00 N ATOM 0 H GLN A 38 8.367 12.903 2.917 1.00 0.00 H new ATOM 0 HA GLN A 38 7.574 14.905 4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 38 7.040 16.165 2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.551 15.299 2.464 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.214 13.467 1.283 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.852 14.570 1.290 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.141 13.477 -1.037 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.822 14.830 -1.946 1.00 0.00 H new ATOM 521 N ARG A 39 5.062 15.176 4.701 1.00 0.00 N ATOM 522 CA ARG A 39 3.625 15.150 4.945 1.00 0.00 C ATOM 523 C ARG A 39 3.031 16.552 4.843 1.00 0.00 C ATOM 524 O ARG A 39 3.663 17.548 5.196 1.00 0.00 O ATOM 525 CB ARG A 39 3.331 14.559 6.325 1.00 0.00 C ATOM 526 CG ARG A 39 4.024 15.293 7.462 1.00 0.00 C ATOM 527 CD ARG A 39 4.303 14.366 8.635 1.00 0.00 C ATOM 528 NE ARG A 39 5.348 14.889 9.510 1.00 0.00 N ATOM 529 CZ ARG A 39 6.004 14.149 10.396 1.00 0.00 C ATOM 530 NH1 ARG A 39 5.725 12.859 10.523 1.00 0.00 N ATOM 531 NH2 ARG A 39 6.943 14.698 11.156 1.00 0.00 N ATOM 0 H ARG A 39 5.544 15.979 5.106 1.00 0.00 H new ATOM 0 HA ARG A 39 3.164 14.522 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.255 14.575 6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.640 13.514 6.337 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.961 15.720 7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.401 16.124 7.793 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.388 14.223 9.209 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.601 13.387 8.260 1.00 0.00 H new ATOM 0 HE ARG A 39 5.587 15.878 9.437 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.005 12.433 9.939 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.230 12.293 11.204 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.162 15.690 11.060 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.446 14.128 11.836 1.00 0.00 H new ATOM 545 N PRO A 40 1.787 16.633 4.349 1.00 0.00 N ATOM 546 CA PRO A 40 1.080 17.907 4.189 1.00 0.00 C ATOM 547 C PRO A 40 0.694 18.528 5.528 1.00 0.00 C ATOM 548 O PRO A 40 0.191 19.650 5.580 1.00 0.00 O ATOM 549 CB PRO A 40 -0.173 17.522 3.398 1.00 0.00 C ATOM 550 CG PRO A 40 -0.393 16.083 3.716 1.00 0.00 C ATOM 551 CD PRO A 40 0.974 15.487 3.909 1.00 0.00 C ATOM 0 HA PRO A 40 1.699 18.656 3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.029 18.128 3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.028 17.674 2.328 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.998 15.970 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.926 15.582 2.908 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.964 14.692 4.654 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.357 15.053 2.985 1.00 0.00 H new ATOM 559 N SER A 41 0.934 17.791 6.607 1.00 0.00 N ATOM 560 CA SER A 41 0.608 18.268 7.946 1.00 0.00 C ATOM 561 C SER A 41 1.469 17.571 8.996 1.00 0.00 C ATOM 562 O SER A 41 1.544 16.344 9.038 1.00 0.00 O ATOM 563 CB SER A 41 -0.874 18.034 8.248 1.00 0.00 C ATOM 564 OG SER A 41 -1.156 16.651 8.373 1.00 0.00 O ATOM 0 H SER A 41 1.353 16.861 6.581 1.00 0.00 H new ATOM 0 HA SER A 41 0.814 19.338 7.984 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.146 18.549 9.169 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.483 18.462 7.452 1.00 0.00 H new ATOM 0 HG SER A 41 -0.323 16.160 8.531 1.00 0.00 H new ATOM 570 N GLY A 42 2.117 18.366 9.842 1.00 0.00 N ATOM 571 CA GLY A 42 2.965 17.809 10.881 1.00 0.00 C ATOM 572 C GLY A 42 4.328 18.468 10.932 1.00 0.00 C ATOM 573 O GLY A 42 5.350 17.855 10.623 1.00 0.00 O ATOM 0 H GLY A 42 2.070 19.385 9.827 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.473 17.923 11.847 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.088 16.739 10.711 1.00 0.00 H new ATOM 577 N PRO A 43 4.356 19.749 11.328 1.00 0.00 N ATOM 578 CA PRO A 43 5.598 20.521 11.427 1.00 0.00 C ATOM 579 C PRO A 43 6.487 20.045 12.572 1.00 0.00 C ATOM 580 O PRO A 43 6.421 20.574 13.681 1.00 0.00 O ATOM 581 CB PRO A 43 5.110 21.948 11.687 1.00 0.00 C ATOM 582 CG PRO A 43 3.772 21.781 12.322 1.00 0.00 C ATOM 583 CD PRO A 43 3.176 20.543 11.712 1.00 0.00 C ATOM 0 HA PRO A 43 6.211 20.422 10.531 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.794 22.487 12.342 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.040 22.518 10.760 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.863 21.678 13.403 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.141 22.650 12.137 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.546 20.008 12.423 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.553 20.780 10.849 1.00 0.00 H new ATOM 591 N SER A 44 7.317 19.045 12.294 1.00 0.00 N ATOM 592 CA SER A 44 8.216 18.496 13.302 1.00 0.00 C ATOM 593 C SER A 44 8.908 19.613 14.079 1.00 0.00 C ATOM 594 O SER A 44 8.953 19.592 15.309 1.00 0.00 O ATOM 595 CB SER A 44 9.262 17.593 12.645 1.00 0.00 C ATOM 596 OG SER A 44 9.900 16.770 13.606 1.00 0.00 O ATOM 0 H SER A 44 7.386 18.599 11.379 1.00 0.00 H new ATOM 0 HA SER A 44 7.623 17.905 14.000 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.786 16.971 11.887 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.006 18.204 12.134 1.00 0.00 H new ATOM 0 HG SER A 44 10.563 16.201 13.161 1.00 0.00 H new ATOM 602 N SER A 45 9.445 20.587 13.351 1.00 0.00 N ATOM 603 CA SER A 45 10.138 21.711 13.970 1.00 0.00 C ATOM 604 C SER A 45 9.475 22.097 15.289 1.00 0.00 C ATOM 605 O SER A 45 10.149 22.314 16.295 1.00 0.00 O ATOM 606 CB SER A 45 10.153 22.912 13.023 1.00 0.00 C ATOM 607 OG SER A 45 11.115 22.740 11.997 1.00 0.00 O ATOM 0 H SER A 45 9.413 20.620 12.332 1.00 0.00 H new ATOM 0 HA SER A 45 11.164 21.406 14.174 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.165 23.043 12.581 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.374 23.819 13.585 1.00 0.00 H new ATOM 0 HG SER A 45 11.104 23.520 11.404 1.00 0.00 H new ATOM 613 N GLY A 46 8.148 22.181 15.276 1.00 0.00 N ATOM 614 CA GLY A 46 7.415 22.542 16.475 1.00 0.00 C ATOM 615 C GLY A 46 6.386 23.625 16.222 1.00 0.00 C ATOM 616 O GLY A 46 5.871 23.714 15.109 1.00 0.00 O ATOM 0 H GLY A 46 7.568 22.005 14.456 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.917 21.658 16.872 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.116 22.882 17.237 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.212 -0.348 3.116 1.00 0.00 ZN