USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 32 TYR OH : rot -50:sc= -1.43! USER MOD Set 1.2: A 34 GLN : amide:sc= -2.92! C(o=-4.3!,f=-12!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -7.84! C(o=-8.1!,f=-5.8!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= -0.228 USER MOD Set 3.1: A 2 GLN : amide:sc= -15.3! C(o=-15!,f=-19!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.0488 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.498 K(o=0.5,f=-0.96) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 59:sc= 0.886 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.41 X(o=-1.4,f=-1.6!) USER MOD Single : A 29 ASN : amide:sc= -10.3! C(o=-10!,f=-3.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= -1.08 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.559 4.588 0.561 1.00 0.00 N ATOM 18 CA GLN A 2 -5.999 4.240 -0.780 1.00 0.00 C ATOM 19 C GLN A 2 -6.960 3.288 -1.500 1.00 0.00 C ATOM 20 O GLN A 2 -8.040 3.026 -1.008 1.00 0.00 O ATOM 21 CB GLN A 2 -4.623 3.581 -0.609 1.00 0.00 C ATOM 22 CG GLN A 2 -3.660 4.219 -1.614 1.00 0.00 C ATOM 23 CD GLN A 2 -2.337 3.472 -1.637 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.075 2.615 -0.819 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.476 3.769 -2.576 1.00 0.00 N ATOM 0 HA GLN A 2 -5.882 5.145 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.258 3.721 0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.692 2.506 -0.778 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.106 4.210 -2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.490 5.263 -1.350 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.699 4.490 -3.263 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.582 3.280 -2.622 1.00 0.00 H new ATOM 34 N SER A 3 -6.553 2.791 -2.647 1.00 0.00 N ATOM 35 CA SER A 3 -7.455 1.873 -3.413 1.00 0.00 C ATOM 36 C SER A 3 -6.789 0.528 -3.695 1.00 0.00 C ATOM 37 O SER A 3 -5.664 0.286 -3.306 1.00 0.00 O ATOM 38 CB SER A 3 -7.802 2.531 -4.739 1.00 0.00 C ATOM 39 OG SER A 3 -7.049 3.734 -4.741 1.00 0.00 O ATOM 0 H SER A 3 -5.648 2.979 -3.079 1.00 0.00 H new ATOM 0 HA SER A 3 -8.347 1.691 -2.813 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.535 1.893 -5.582 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.871 2.731 -4.816 1.00 0.00 H new ATOM 0 HG SER A 3 -7.217 4.223 -5.573 1.00 0.00 H new ATOM 45 N HIS A 4 -7.518 -0.320 -4.379 1.00 0.00 N ATOM 46 CA HIS A 4 -6.977 -1.661 -4.714 1.00 0.00 C ATOM 47 C HIS A 4 -5.632 -1.471 -5.445 1.00 0.00 C ATOM 48 O HIS A 4 -5.425 -0.472 -6.105 1.00 0.00 O ATOM 49 CB HIS A 4 -8.002 -2.360 -5.626 1.00 0.00 C ATOM 50 CG HIS A 4 -7.668 -3.850 -5.814 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.234 -4.597 -6.649 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.811 -4.683 -5.109 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.835 -5.796 -6.545 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.926 -5.947 -5.587 1.00 0.00 N ATOM 0 H HIS A 4 -8.463 -0.136 -4.717 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.809 -2.267 -3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.999 -2.261 -5.197 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.023 -1.866 -6.597 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.157 -4.374 -4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.194 -6.604 -7.165 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.441 -6.793 -5.289 1.00 0.00 H new ATOM 62 N TYR A 5 -4.751 -2.417 -5.314 1.00 0.00 N ATOM 63 CA TYR A 5 -3.414 -2.265 -5.961 1.00 0.00 C ATOM 64 C TYR A 5 -2.796 -0.928 -5.541 1.00 0.00 C ATOM 65 O TYR A 5 -1.871 -0.447 -6.164 1.00 0.00 O ATOM 66 CB TYR A 5 -3.536 -2.274 -7.486 1.00 0.00 C ATOM 67 CG TYR A 5 -4.476 -3.369 -7.952 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.103 -4.681 -7.845 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.705 -3.059 -8.491 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.945 -5.686 -8.272 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.551 -4.060 -8.921 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.175 -5.383 -8.816 1.00 0.00 C ATOM 73 OH TYR A 5 -7.018 -6.387 -9.247 1.00 0.00 O ATOM 0 H TYR A 5 -4.892 -3.283 -4.793 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.790 -3.101 -5.645 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.901 -1.306 -7.830 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.552 -2.421 -7.932 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.141 -4.932 -7.423 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.008 -2.026 -8.577 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.639 -6.718 -8.180 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.513 -3.807 -9.342 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.842 -5.993 -9.601 1.00 0.00 H new ATOM 83 N GLY A 6 -3.322 -0.356 -4.490 1.00 0.00 N ATOM 84 CA GLY A 6 -2.803 0.963 -4.036 1.00 0.00 C ATOM 85 C GLY A 6 -1.524 0.839 -3.196 1.00 0.00 C ATOM 86 O GLY A 6 -1.435 0.017 -2.306 1.00 0.00 O ATOM 0 H GLY A 6 -4.083 -0.743 -3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.602 1.589 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.570 1.469 -3.450 1.00 0.00 H new ATOM 90 N GLN A 7 -0.558 1.670 -3.505 1.00 0.00 N ATOM 91 CA GLN A 7 0.714 1.647 -2.730 1.00 0.00 C ATOM 92 C GLN A 7 0.467 2.186 -1.321 1.00 0.00 C ATOM 93 O GLN A 7 0.396 3.382 -1.121 1.00 0.00 O ATOM 94 CB GLN A 7 1.740 2.537 -3.423 1.00 0.00 C ATOM 95 CG GLN A 7 2.960 2.666 -2.513 1.00 0.00 C ATOM 96 CD GLN A 7 4.193 2.981 -3.353 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.096 3.451 -4.469 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.369 2.734 -2.854 1.00 0.00 N ATOM 0 H GLN A 7 -0.598 2.358 -4.257 1.00 0.00 H new ATOM 0 HA GLN A 7 1.083 0.623 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.027 2.108 -4.383 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.314 3.519 -3.627 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.797 3.455 -1.778 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.112 1.740 -1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.453 2.339 -1.917 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.207 2.935 -3.400 1.00 0.00 H new ATOM 107 N CYS A 8 0.357 1.312 -0.365 1.00 0.00 N ATOM 108 CA CYS A 8 0.088 1.792 0.997 1.00 0.00 C ATOM 109 C CYS A 8 1.389 2.102 1.736 1.00 0.00 C ATOM 110 O CYS A 8 1.383 2.804 2.726 1.00 0.00 O ATOM 111 CB CYS A 8 -0.643 0.696 1.753 1.00 0.00 C ATOM 112 SG CYS A 8 -0.126 -1.012 1.460 1.00 0.00 S ATOM 0 H CYS A 8 0.442 0.301 -0.473 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.508 2.703 0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.543 0.899 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.703 0.772 1.512 1.00 0.00 H new ATOM 117 N GLY A 9 2.482 1.575 1.252 1.00 0.00 N ATOM 118 CA GLY A 9 3.766 1.839 1.953 1.00 0.00 C ATOM 119 C GLY A 9 4.977 1.707 1.020 1.00 0.00 C ATOM 120 O GLY A 9 4.836 1.547 -0.177 1.00 0.00 O ATOM 0 H GLY A 9 2.540 0.987 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.746 2.842 2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.873 1.143 2.785 1.00 0.00 H new ATOM 124 N GLY A 10 6.143 1.767 1.614 1.00 0.00 N ATOM 125 CA GLY A 10 7.389 1.669 0.820 1.00 0.00 C ATOM 126 C GLY A 10 8.140 2.994 0.857 1.00 0.00 C ATOM 127 O GLY A 10 7.575 4.026 0.553 1.00 0.00 O ATOM 0 H GLY A 10 6.278 1.880 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.020 0.873 1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.153 1.405 -0.211 1.00 0.00 H new ATOM 131 N ILE A 11 9.393 2.947 1.234 1.00 0.00 N ATOM 132 CA ILE A 11 10.174 4.212 1.295 1.00 0.00 C ATOM 133 C ILE A 11 9.909 5.049 0.047 1.00 0.00 C ATOM 134 O ILE A 11 9.588 4.527 -1.001 1.00 0.00 O ATOM 135 CB ILE A 11 11.664 3.889 1.395 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.922 3.182 2.733 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.459 5.201 1.342 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.360 2.655 2.777 1.00 0.00 C ATOM 0 H ILE A 11 9.899 2.101 1.497 1.00 0.00 H new ATOM 0 HA ILE A 11 9.868 4.780 2.173 1.00 0.00 H new ATOM 0 HB ILE A 11 11.972 3.244 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.754 3.874 3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.220 2.358 2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.525 4.984 1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.254 5.713 0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.163 5.840 2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.535 2.155 3.729 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.513 1.948 1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.056 3.487 2.671 1.00 0.00 H new ATOM 150 N GLY A 12 10.056 6.327 0.183 1.00 0.00 N ATOM 151 CA GLY A 12 9.792 7.212 -0.975 1.00 0.00 C ATOM 152 C GLY A 12 8.286 7.532 -1.085 1.00 0.00 C ATOM 153 O GLY A 12 7.888 8.416 -1.815 1.00 0.00 O ATOM 0 H GLY A 12 10.346 6.798 1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.359 8.137 -0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.135 6.732 -1.892 1.00 0.00 H new ATOM 157 N TYR A 13 7.488 6.799 -0.351 1.00 0.00 N ATOM 158 CA TYR A 13 6.012 7.044 -0.390 1.00 0.00 C ATOM 159 C TYR A 13 5.621 8.071 0.680 1.00 0.00 C ATOM 160 O TYR A 13 6.223 8.127 1.736 1.00 0.00 O ATOM 161 CB TYR A 13 5.284 5.720 -0.115 1.00 0.00 C ATOM 162 CG TYR A 13 3.777 5.891 -0.348 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.284 6.133 -1.616 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.886 5.804 0.705 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.928 6.281 -1.826 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.536 5.953 0.493 1.00 0.00 C ATOM 167 CZ TYR A 13 1.044 6.192 -0.771 1.00 0.00 C ATOM 168 OH TYR A 13 -0.312 6.339 -0.978 1.00 0.00 O ATOM 0 H TYR A 13 7.790 6.047 0.269 1.00 0.00 H new ATOM 0 HA TYR A 13 5.733 7.431 -1.370 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.675 4.939 -0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.468 5.401 0.911 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.966 6.207 -2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.254 5.617 1.703 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.557 6.468 -2.823 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.854 5.882 1.327 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.785 6.245 -0.125 1.00 0.00 H new ATOM 178 N SER A 14 4.622 8.864 0.386 1.00 0.00 N ATOM 179 CA SER A 14 4.188 9.896 1.376 1.00 0.00 C ATOM 180 C SER A 14 2.662 10.009 1.410 1.00 0.00 C ATOM 181 O SER A 14 2.126 11.020 1.814 1.00 0.00 O ATOM 182 CB SER A 14 4.781 11.248 0.966 1.00 0.00 C ATOM 183 OG SER A 14 3.926 11.698 -0.076 1.00 0.00 O ATOM 0 H SER A 14 4.093 8.843 -0.486 1.00 0.00 H new ATOM 0 HA SER A 14 4.537 9.606 2.367 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.794 11.948 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.810 11.144 0.621 1.00 0.00 H new ATOM 0 HG SER A 14 4.236 12.569 -0.400 1.00 0.00 H new ATOM 189 N GLY A 15 2.002 8.961 0.988 1.00 0.00 N ATOM 190 CA GLY A 15 0.513 8.974 0.980 1.00 0.00 C ATOM 191 C GLY A 15 -0.052 8.154 2.153 1.00 0.00 C ATOM 192 O GLY A 15 0.688 7.567 2.918 1.00 0.00 O ATOM 0 H GLY A 15 2.431 8.100 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.154 10.001 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.147 8.567 0.037 1.00 0.00 H new ATOM 196 N PRO A 16 -1.366 8.143 2.273 1.00 0.00 N ATOM 197 CA PRO A 16 -2.029 7.381 3.327 1.00 0.00 C ATOM 198 C PRO A 16 -1.654 5.909 3.235 1.00 0.00 C ATOM 199 O PRO A 16 -1.239 5.443 2.196 1.00 0.00 O ATOM 200 CB PRO A 16 -3.532 7.557 3.073 1.00 0.00 C ATOM 201 CG PRO A 16 -3.683 8.571 1.908 1.00 0.00 C ATOM 202 CD PRO A 16 -2.268 8.894 1.389 1.00 0.00 C ATOM 0 HA PRO A 16 -1.737 7.727 4.319 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.993 6.604 2.816 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.034 7.922 3.969 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.297 8.151 1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.182 9.477 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.148 8.589 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.065 9.964 1.433 1.00 0.00 H new ATOM 210 N THR A 17 -1.832 5.209 4.315 1.00 0.00 N ATOM 211 CA THR A 17 -1.462 3.758 4.325 1.00 0.00 C ATOM 212 C THR A 17 -2.650 2.888 4.740 1.00 0.00 C ATOM 213 O THR A 17 -2.475 1.802 5.259 1.00 0.00 O ATOM 214 CB THR A 17 -0.304 3.555 5.310 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.865 3.820 6.592 1.00 0.00 O ATOM 216 CG2 THR A 17 0.784 4.613 5.115 1.00 0.00 C ATOM 0 H THR A 17 -2.215 5.569 5.189 1.00 0.00 H new ATOM 0 HA THR A 17 -1.164 3.461 3.319 1.00 0.00 H new ATOM 0 HB THR A 17 0.127 2.562 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.176 3.707 7.280 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.590 4.441 5.828 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.177 4.548 4.100 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.361 5.604 5.277 1.00 0.00 H new ATOM 224 N VAL A 18 -3.836 3.388 4.503 1.00 0.00 N ATOM 225 CA VAL A 18 -5.055 2.602 4.847 1.00 0.00 C ATOM 226 C VAL A 18 -5.668 2.038 3.559 1.00 0.00 C ATOM 227 O VAL A 18 -6.127 2.779 2.713 1.00 0.00 O ATOM 228 CB VAL A 18 -6.067 3.513 5.542 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.129 2.648 6.223 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.351 4.357 6.603 1.00 0.00 C ATOM 0 H VAL A 18 -4.011 4.303 4.088 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.790 1.782 5.515 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.534 4.170 4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.856 3.289 6.722 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.636 2.038 5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.653 1.999 6.958 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.072 5.007 7.099 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.888 3.700 7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.582 4.965 6.126 1.00 0.00 H new ATOM 240 N CYS A 19 -5.663 0.740 3.437 1.00 0.00 N ATOM 241 CA CYS A 19 -6.217 0.119 2.196 1.00 0.00 C ATOM 242 C CYS A 19 -7.745 0.068 2.234 1.00 0.00 C ATOM 243 O CYS A 19 -8.336 -0.318 3.223 1.00 0.00 O ATOM 244 CB CYS A 19 -5.672 -1.289 2.057 1.00 0.00 C ATOM 245 SG CYS A 19 -3.890 -1.486 1.786 1.00 0.00 S ATOM 0 H CYS A 19 -5.304 0.086 4.133 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.917 0.729 1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.936 -1.840 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.191 -1.768 1.227 1.00 0.00 H new ATOM 250 N ALA A 20 -8.353 0.458 1.145 1.00 0.00 N ATOM 251 CA ALA A 20 -9.842 0.434 1.084 1.00 0.00 C ATOM 252 C ALA A 20 -10.377 -0.876 1.668 1.00 0.00 C ATOM 253 O ALA A 20 -9.666 -1.860 1.751 1.00 0.00 O ATOM 254 CB ALA A 20 -10.276 0.552 -0.379 1.00 0.00 C ATOM 0 H ALA A 20 -7.886 0.790 0.301 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.241 1.265 1.665 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.364 0.536 -0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.904 1.489 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.869 -0.284 -0.948 1.00 0.00 H new ATOM 260 N SER A 21 -11.622 -0.864 2.059 1.00 0.00 N ATOM 261 CA SER A 21 -12.213 -2.098 2.646 1.00 0.00 C ATOM 262 C SER A 21 -12.110 -3.267 1.673 1.00 0.00 C ATOM 263 O SER A 21 -12.024 -3.083 0.476 1.00 0.00 O ATOM 264 CB SER A 21 -13.685 -1.851 2.962 1.00 0.00 C ATOM 265 OG SER A 21 -14.379 -2.718 2.075 1.00 0.00 O ATOM 0 H SER A 21 -12.249 -0.062 1.998 1.00 0.00 H new ATOM 0 HA SER A 21 -11.663 -2.344 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.913 -2.080 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.959 -0.809 2.797 1.00 0.00 H new ATOM 0 HG SER A 21 -15.345 -2.623 2.214 1.00 0.00 H new ATOM 271 N GLY A 22 -12.124 -4.447 2.216 1.00 0.00 N ATOM 272 CA GLY A 22 -12.041 -5.651 1.356 1.00 0.00 C ATOM 273 C GLY A 22 -10.588 -5.983 0.991 1.00 0.00 C ATOM 274 O GLY A 22 -10.299 -7.076 0.540 1.00 0.00 O ATOM 0 H GLY A 22 -12.189 -4.629 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.490 -6.499 1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.618 -5.489 0.446 1.00 0.00 H new ATOM 278 N THR A 23 -9.708 -5.029 1.196 1.00 0.00 N ATOM 279 CA THR A 23 -8.271 -5.264 0.858 1.00 0.00 C ATOM 280 C THR A 23 -7.361 -5.041 2.066 1.00 0.00 C ATOM 281 O THR A 23 -7.769 -4.496 3.074 1.00 0.00 O ATOM 282 CB THR A 23 -7.865 -4.293 -0.250 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.702 -3.156 -0.064 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.226 -4.842 -1.619 1.00 0.00 C ATOM 0 H THR A 23 -9.922 -4.108 1.579 1.00 0.00 H new ATOM 0 HA THR A 23 -8.160 -6.300 0.537 1.00 0.00 H new ATOM 0 HB THR A 23 -6.794 -4.098 -0.205 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.554 -2.783 0.830 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.925 -4.130 -2.387 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.709 -5.788 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.303 -5.002 -1.674 1.00 0.00 H new ATOM 292 N THR A 24 -6.141 -5.479 1.922 1.00 0.00 N ATOM 293 CA THR A 24 -5.146 -5.317 3.022 1.00 0.00 C ATOM 294 C THR A 24 -3.842 -4.758 2.459 1.00 0.00 C ATOM 295 O THR A 24 -3.629 -4.766 1.263 1.00 0.00 O ATOM 296 CB THR A 24 -4.867 -6.682 3.658 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.399 -7.631 2.739 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.653 -6.878 4.951 1.00 0.00 C ATOM 0 H THR A 24 -5.788 -5.945 1.086 1.00 0.00 H new ATOM 0 HA THR A 24 -5.546 -4.632 3.769 1.00 0.00 H new ATOM 0 HB THR A 24 -3.802 -6.778 3.870 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.253 -8.537 3.083 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.426 -7.859 5.370 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.375 -6.105 5.667 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.721 -6.811 4.742 1.00 0.00 H new ATOM 306 N CYS A 25 -2.993 -4.282 3.327 1.00 0.00 N ATOM 307 CA CYS A 25 -1.697 -3.727 2.839 1.00 0.00 C ATOM 308 C CYS A 25 -0.637 -4.825 2.788 1.00 0.00 C ATOM 309 O CYS A 25 -0.227 -5.343 3.808 1.00 0.00 O ATOM 310 CB CYS A 25 -1.234 -2.619 3.778 1.00 0.00 C ATOM 311 SG CYS A 25 0.268 -1.721 3.313 1.00 0.00 S ATOM 0 H CYS A 25 -3.135 -4.252 4.337 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.839 -3.325 1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.044 -1.896 3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.076 -3.055 4.764 1.00 0.00 H new ATOM 316 N GLN A 26 -0.214 -5.156 1.595 1.00 0.00 N ATOM 317 CA GLN A 26 0.821 -6.221 1.444 1.00 0.00 C ATOM 318 C GLN A 26 2.182 -5.592 1.131 1.00 0.00 C ATOM 319 O GLN A 26 2.318 -4.822 0.196 1.00 0.00 O ATOM 320 CB GLN A 26 0.408 -7.156 0.306 1.00 0.00 C ATOM 321 CG GLN A 26 -0.957 -7.780 0.640 1.00 0.00 C ATOM 322 CD GLN A 26 -1.052 -9.180 0.025 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.086 -9.912 -0.037 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.201 -9.589 -0.437 1.00 0.00 N ATOM 0 H GLN A 26 -0.539 -4.737 0.724 1.00 0.00 H new ATOM 0 HA GLN A 26 0.903 -6.784 2.374 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.350 -6.604 -0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.156 -7.937 0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.086 -7.838 1.721 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.759 -7.149 0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.017 -8.979 -0.388 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.284 -10.519 -0.847 1.00 0.00 H new ATOM 333 N VAL A 27 3.159 -5.938 1.922 1.00 0.00 N ATOM 334 CA VAL A 27 4.517 -5.366 1.709 1.00 0.00 C ATOM 335 C VAL A 27 5.270 -6.138 0.627 1.00 0.00 C ATOM 336 O VAL A 27 5.181 -7.347 0.551 1.00 0.00 O ATOM 337 CB VAL A 27 5.299 -5.466 3.024 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.560 -4.587 2.955 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.413 -4.985 4.173 1.00 0.00 C ATOM 0 H VAL A 27 3.077 -6.589 2.703 1.00 0.00 H new ATOM 0 HA VAL A 27 4.418 -4.328 1.391 1.00 0.00 H new ATOM 0 HB VAL A 27 5.593 -6.503 3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.109 -4.664 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.194 -4.924 2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.271 -3.549 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.964 -5.054 5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.122 -3.949 3.999 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.521 -5.608 4.230 1.00 0.00 H new ATOM 349 N LEU A 28 5.998 -5.414 -0.187 1.00 0.00 N ATOM 350 CA LEU A 28 6.782 -6.079 -1.267 1.00 0.00 C ATOM 351 C LEU A 28 8.270 -6.018 -0.908 1.00 0.00 C ATOM 352 O LEU A 28 8.924 -7.029 -0.748 1.00 0.00 O ATOM 353 CB LEU A 28 6.572 -5.319 -2.578 1.00 0.00 C ATOM 354 CG LEU A 28 6.840 -6.277 -3.765 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.701 -7.285 -3.862 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.889 -5.516 -5.091 1.00 0.00 C ATOM 0 H LEU A 28 6.082 -4.398 -0.149 1.00 0.00 H new ATOM 0 HA LEU A 28 6.457 -7.114 -1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.555 -4.931 -2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.243 -4.461 -2.628 1.00 0.00 H new ATOM 0 HG LEU A 28 7.797 -6.767 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.884 -7.962 -4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.642 -7.857 -2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.761 -6.757 -4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.079 -6.215 -5.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.936 -5.014 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.688 -4.775 -5.056 1.00 0.00 H new ATOM 368 N ASN A 29 8.760 -4.811 -0.790 1.00 0.00 N ATOM 369 CA ASN A 29 10.186 -4.604 -0.429 1.00 0.00 C ATOM 370 C ASN A 29 10.294 -3.275 0.374 1.00 0.00 C ATOM 371 O ASN A 29 9.305 -2.582 0.528 1.00 0.00 O ATOM 372 CB ASN A 29 11.018 -4.535 -1.721 1.00 0.00 C ATOM 373 CG ASN A 29 10.368 -5.392 -2.821 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.800 -6.496 -3.082 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.336 -4.939 -3.495 1.00 0.00 N ATOM 0 H ASN A 29 8.224 -3.954 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 29 10.563 -5.423 0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.097 -3.501 -2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.032 -4.886 -1.528 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.911 -5.512 -4.224 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.959 -4.014 -3.290 1.00 0.00 H new ATOM 382 N PRO A 30 11.482 -2.927 0.877 1.00 0.00 N ATOM 383 CA PRO A 30 11.638 -1.690 1.665 1.00 0.00 C ATOM 384 C PRO A 30 11.470 -0.440 0.795 1.00 0.00 C ATOM 385 O PRO A 30 11.972 0.615 1.121 1.00 0.00 O ATOM 386 CB PRO A 30 13.075 -1.748 2.213 1.00 0.00 C ATOM 387 CG PRO A 30 13.673 -3.120 1.781 1.00 0.00 C ATOM 388 CD PRO A 30 12.723 -3.711 0.728 1.00 0.00 C ATOM 0 HA PRO A 30 10.883 -1.626 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.672 -0.926 1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.078 -1.651 3.299 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.674 -2.992 1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.764 -3.788 2.637 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.135 -3.617 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.547 -4.772 0.902 1.00 0.00 H new ATOM 396 N TYR A 31 10.767 -0.583 -0.290 1.00 0.00 N ATOM 397 CA TYR A 31 10.553 0.582 -1.185 1.00 0.00 C ATOM 398 C TYR A 31 9.186 0.484 -1.854 1.00 0.00 C ATOM 399 O TYR A 31 8.881 1.241 -2.756 1.00 0.00 O ATOM 400 CB TYR A 31 11.609 0.553 -2.285 1.00 0.00 C ATOM 401 CG TYR A 31 13.007 0.683 -1.684 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.701 -0.439 -1.279 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.596 1.922 -1.544 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.965 -0.324 -0.741 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.859 2.038 -1.006 1.00 0.00 C ATOM 406 CZ TYR A 31 15.555 0.916 -0.601 1.00 0.00 C ATOM 407 OH TYR A 31 16.825 1.032 -0.071 1.00 0.00 O ATOM 0 H TYR A 31 10.333 -1.454 -0.595 1.00 0.00 H new ATOM 0 HA TYR A 31 10.616 1.498 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.533 -0.378 -2.847 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.432 1.366 -2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.250 -1.415 -1.384 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.064 2.808 -1.858 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.497 -1.210 -0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.308 3.014 -0.900 1.00 0.00 H new ATOM 0 HH TYR A 31 17.084 1.977 -0.047 1.00 0.00 H new ATOM 417 N TYR A 32 8.378 -0.439 -1.403 1.00 0.00 N ATOM 418 CA TYR A 32 7.058 -0.600 -2.058 1.00 0.00 C ATOM 419 C TYR A 32 6.132 -1.536 -1.281 1.00 0.00 C ATOM 420 O TYR A 32 6.552 -2.555 -0.772 1.00 0.00 O ATOM 421 CB TYR A 32 7.308 -1.228 -3.417 1.00 0.00 C ATOM 422 CG TYR A 32 5.999 -1.348 -4.186 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.340 -0.246 -4.685 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.472 -2.571 -4.383 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.158 -0.414 -5.380 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.336 -2.757 -5.048 1.00 0.00 C ATOM 427 CZ TYR A 32 3.644 -1.686 -5.569 1.00 0.00 C ATOM 428 OH TYR A 32 2.485 -1.879 -6.278 1.00 0.00 O ATOM 0 H TYR A 32 8.572 -1.072 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 32 6.579 0.377 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.016 -0.622 -3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.758 -2.213 -3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.745 0.744 -4.534 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.990 -3.432 -3.987 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.636 0.445 -5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.952 -3.758 -5.181 1.00 0.00 H new ATOM 0 HH TYR A 32 1.790 -1.276 -5.940 1.00 0.00 H new ATOM 438 N SER A 33 4.890 -1.158 -1.206 1.00 0.00 N ATOM 439 CA SER A 33 3.890 -2.018 -0.531 1.00 0.00 C ATOM 440 C SER A 33 2.536 -1.792 -1.178 1.00 0.00 C ATOM 441 O SER A 33 1.960 -0.733 -1.053 1.00 0.00 O ATOM 442 CB SER A 33 3.798 -1.658 0.922 1.00 0.00 C ATOM 443 OG SER A 33 5.043 -2.072 1.468 1.00 0.00 O ATOM 0 H SER A 33 4.524 -0.285 -1.586 1.00 0.00 H new ATOM 0 HA SER A 33 4.190 -3.062 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.641 -0.588 1.057 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.963 -2.166 1.405 1.00 0.00 H new ATOM 0 HG SER A 33 5.130 -1.728 2.381 1.00 0.00 H new ATOM 449 N GLN A 34 2.051 -2.798 -1.828 1.00 0.00 N ATOM 450 CA GLN A 34 0.748 -2.649 -2.559 1.00 0.00 C ATOM 451 C GLN A 34 -0.465 -3.141 -1.743 1.00 0.00 C ATOM 452 O GLN A 34 -0.355 -4.028 -0.921 1.00 0.00 O ATOM 453 CB GLN A 34 0.851 -3.465 -3.853 1.00 0.00 C ATOM 454 CG GLN A 34 -0.409 -3.255 -4.691 1.00 0.00 C ATOM 455 CD GLN A 34 -0.036 -2.823 -6.111 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.182 -1.658 -6.378 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.023 -3.720 -7.050 1.00 0.00 N ATOM 0 H GLN A 34 2.487 -3.718 -1.893 1.00 0.00 H new ATOM 0 HA GLN A 34 0.582 -1.589 -2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.731 -3.160 -4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.973 -4.523 -3.620 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.990 -4.177 -4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.041 -2.497 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.159 -4.700 -6.832 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.251 -3.444 -8.005 1.00 0.00 H new ATOM 466 N CYS A 35 -1.607 -2.526 -2.006 1.00 0.00 N ATOM 467 CA CYS A 35 -2.870 -2.927 -1.311 1.00 0.00 C ATOM 468 C CYS A 35 -3.566 -4.030 -2.113 1.00 0.00 C ATOM 469 O CYS A 35 -3.988 -3.805 -3.229 1.00 0.00 O ATOM 470 CB CYS A 35 -3.812 -1.715 -1.239 1.00 0.00 C ATOM 471 SG CYS A 35 -3.525 -0.493 0.063 1.00 0.00 S ATOM 0 H CYS A 35 -1.710 -1.763 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.632 -3.285 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.766 -1.199 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.830 -2.089 -1.127 1.00 0.00 H new ATOM 476 N LEU A 36 -3.677 -5.194 -1.528 1.00 0.00 N ATOM 477 CA LEU A 36 -4.334 -6.329 -2.253 1.00 0.00 C ATOM 478 C LEU A 36 -5.333 -7.041 -1.340 1.00 0.00 C ATOM 479 O LEU A 36 -5.110 -6.978 -0.144 1.00 0.00 O ATOM 480 CB LEU A 36 -3.256 -7.328 -2.682 1.00 0.00 C ATOM 481 CG LEU A 36 -2.244 -6.631 -3.613 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.050 -7.563 -3.860 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.909 -6.307 -4.961 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.259 -7.613 -1.891 1.00 0.00 O ATOM 0 H LEU A 36 -3.345 -5.410 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.865 -5.938 -3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.745 -7.725 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.714 -8.174 -3.195 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.906 -5.708 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.334 -7.071 -4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.569 -7.797 -2.910 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.398 -8.484 -4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.188 -5.815 -5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.251 -7.230 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.760 -5.646 -4.797 1.00 0.00 H new