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 180:sc= 0.669 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.241 K(o=0.91,f=-1.3!) USER MOD Set 2.1: A 24 THR OG1 : rot -32:sc= 1.29 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.337 K(o=1.6,f=0.048) USER MOD Single : A 2 GLN : amide:sc= -1.81! X(o=-1.8!,f=-2.2) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 4 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.016) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.639 K(o=-0.64,f=-1.1) USER MOD Single : A 13 TYR OH : rot 120:sc= -0.712 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0325 USER MOD Single : A 21 SER OG : rot 180:sc=0.000795 USER MOD Single : A 23 THR OG1 : rot -12:sc= 0.58 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -5.133 -5.399 3.405 1.00 0.00 N ATOM 18 CA GLN A 2 -5.086 -4.066 3.956 1.00 0.00 C ATOM 19 C GLN A 2 -6.157 -3.165 3.319 1.00 0.00 C ATOM 20 O GLN A 2 -6.635 -3.430 2.204 1.00 0.00 O ATOM 21 CB GLN A 2 -3.707 -3.438 3.771 1.00 0.00 C ATOM 22 CG GLN A 2 -3.510 -2.215 4.647 1.00 0.00 C ATOM 23 CD GLN A 2 -2.294 -1.414 4.330 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.288 -0.206 4.528 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.264 -2.037 3.884 1.00 0.00 N ATOM 0 HA GLN A 2 -5.289 -4.152 5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.940 -4.176 4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.574 -3.159 2.726 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.386 -1.573 4.554 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.457 -2.534 5.688 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.304 -3.045 3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.405 -1.524 3.683 1.00 0.00 H new ATOM 34 N SER A 3 -6.498 -2.121 4.039 1.00 0.00 N ATOM 35 CA SER A 3 -7.475 -1.126 3.682 1.00 0.00 C ATOM 36 C SER A 3 -7.072 -0.304 2.437 1.00 0.00 C ATOM 37 O SER A 3 -5.908 -0.297 2.005 1.00 0.00 O ATOM 38 CB SER A 3 -7.566 -0.193 4.872 1.00 0.00 C ATOM 39 OG SER A 3 -7.709 -0.944 6.075 1.00 0.00 O ATOM 0 H SER A 3 -6.071 -1.935 4.947 1.00 0.00 H new ATOM 0 HA SER A 3 -8.418 -1.615 3.438 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.672 0.428 4.926 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.415 0.480 4.752 1.00 0.00 H new ATOM 0 HG SER A 3 -7.765 -0.332 6.838 1.00 0.00 H new ATOM 45 N HIS A 4 -8.045 0.402 1.891 1.00 0.00 N ATOM 46 CA HIS A 4 -7.830 1.297 0.779 1.00 0.00 C ATOM 47 C HIS A 4 -7.276 2.588 1.365 1.00 0.00 C ATOM 48 O HIS A 4 -7.786 3.059 2.382 1.00 0.00 O ATOM 49 CB HIS A 4 -9.174 1.545 0.062 1.00 0.00 C ATOM 50 CG HIS A 4 -9.105 2.323 -1.231 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.077 3.197 -1.618 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.224 2.278 -2.254 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.811 3.655 -2.823 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.685 3.113 -3.234 1.00 0.00 N ATOM 0 H HIS A 4 -9.012 0.367 2.212 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.135 0.885 0.047 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.636 0.580 -0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.835 2.076 0.747 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.319 1.689 -2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.415 4.357 -3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.232 3.286 -4.132 1.00 0.00 H new ATOM 63 N TYR A 5 -6.234 3.134 0.744 1.00 0.00 N ATOM 64 CA TYR A 5 -5.542 4.329 1.251 1.00 0.00 C ATOM 65 C TYR A 5 -4.717 4.035 2.491 1.00 0.00 C ATOM 66 O TYR A 5 -4.980 4.537 3.592 1.00 0.00 O ATOM 67 CB TYR A 5 -6.432 5.579 1.414 1.00 0.00 C ATOM 68 CG TYR A 5 -6.788 6.244 0.110 1.00 0.00 C ATOM 69 CD1 TYR A 5 -7.953 5.937 -0.570 1.00 0.00 C ATOM 70 CD2 TYR A 5 -5.941 7.181 -0.444 1.00 0.00 C ATOM 71 CE1 TYR A 5 -8.255 6.554 -1.768 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.234 7.798 -1.633 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.387 7.485 -2.293 1.00 0.00 C ATOM 74 OH TYR A 5 -7.679 8.103 -3.491 1.00 0.00 O ATOM 0 H TYR A 5 -5.842 2.766 -0.123 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.848 4.599 0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.350 5.296 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.918 6.299 2.050 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.634 5.206 -0.159 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.026 7.435 0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.167 6.307 -2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.555 8.529 -2.046 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.963 8.733 -3.717 1.00 0.00 H new ATOM 84 N GLY A 6 -3.797 3.140 2.315 1.00 0.00 N ATOM 85 CA GLY A 6 -2.866 2.775 3.328 1.00 0.00 C ATOM 86 C GLY A 6 -1.627 2.280 2.661 1.00 0.00 C ATOM 87 O GLY A 6 -1.697 1.856 1.494 1.00 0.00 O ATOM 0 H GLY A 6 -3.672 2.632 1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.640 3.631 3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.287 2.002 3.971 1.00 0.00 H new ATOM 91 N GLN A 7 -0.516 2.341 3.341 1.00 0.00 N ATOM 92 CA GLN A 7 0.740 1.917 2.787 1.00 0.00 C ATOM 93 C GLN A 7 0.809 0.405 2.781 1.00 0.00 C ATOM 94 O GLN A 7 0.871 -0.222 3.820 1.00 0.00 O ATOM 95 CB GLN A 7 1.910 2.539 3.560 1.00 0.00 C ATOM 96 CG GLN A 7 3.303 2.164 3.056 1.00 0.00 C ATOM 97 CD GLN A 7 4.395 2.915 3.798 1.00 0.00 C ATOM 98 OE1 GLN A 7 4.228 3.286 4.953 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.520 3.136 3.158 1.00 0.00 N ATOM 0 H GLN A 7 -0.456 2.687 4.298 1.00 0.00 H new ATOM 0 HA GLN A 7 0.817 2.264 1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.810 3.624 3.526 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.829 2.244 4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.455 1.091 3.175 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.374 2.380 1.990 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.631 2.815 2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.283 3.628 3.623 1.00 0.00 H new ATOM 108 N CYS A 8 0.763 -0.160 1.606 1.00 0.00 N ATOM 109 CA CYS A 8 0.757 -1.602 1.421 1.00 0.00 C ATOM 110 C CYS A 8 2.089 -2.214 1.763 1.00 0.00 C ATOM 111 O CYS A 8 2.173 -3.165 2.521 1.00 0.00 O ATOM 112 CB CYS A 8 0.377 -1.928 -0.015 1.00 0.00 C ATOM 113 SG CYS A 8 1.319 -0.974 -1.260 1.00 0.00 S ATOM 0 H CYS A 8 0.728 0.367 0.733 1.00 0.00 H new ATOM 0 HA CYS A 8 0.020 -2.030 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.534 -2.992 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.687 -1.736 -0.152 1.00 0.00 H new ATOM 118 N GLY A 9 3.118 -1.650 1.228 1.00 0.00 N ATOM 119 CA GLY A 9 4.407 -2.172 1.427 1.00 0.00 C ATOM 120 C GLY A 9 5.405 -1.337 0.742 1.00 0.00 C ATOM 121 O GLY A 9 5.703 -1.548 -0.427 1.00 0.00 O ATOM 0 H GLY A 9 3.079 -0.816 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.629 -2.215 2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.456 -3.193 1.049 1.00 0.00 H new ATOM 125 N GLY A 10 5.860 -0.353 1.428 1.00 0.00 N ATOM 126 CA GLY A 10 6.867 0.486 0.901 1.00 0.00 C ATOM 127 C GLY A 10 8.136 0.248 1.637 1.00 0.00 C ATOM 128 O GLY A 10 8.130 -0.478 2.642 1.00 0.00 O ATOM 0 H GLY A 10 5.545 -0.109 2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.006 0.285 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.571 1.531 0.992 1.00 0.00 H new ATOM 132 N ILE A 11 9.209 0.834 1.174 1.00 0.00 N ATOM 133 CA ILE A 11 10.496 0.698 1.825 1.00 0.00 C ATOM 134 C ILE A 11 10.413 1.305 3.229 1.00 0.00 C ATOM 135 O ILE A 11 10.173 2.501 3.380 1.00 0.00 O ATOM 136 CB ILE A 11 11.620 1.404 1.018 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.654 0.876 -0.427 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.974 1.190 1.696 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.679 1.555 -1.321 1.00 0.00 C ATOM 0 H ILE A 11 9.221 1.418 0.338 1.00 0.00 H new ATOM 0 HA ILE A 11 10.742 -0.362 1.884 1.00 0.00 H new ATOM 0 HB ILE A 11 11.410 2.473 0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.861 -0.194 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.666 1.000 -0.869 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.752 1.690 1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.946 1.604 2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.190 0.123 1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.634 1.122 -2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.462 2.622 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.677 1.409 -0.907 1.00 0.00 H new ATOM 151 N GLY A 12 10.532 0.464 4.223 1.00 0.00 N ATOM 152 CA GLY A 12 10.464 0.909 5.591 1.00 0.00 C ATOM 153 C GLY A 12 9.173 0.482 6.256 1.00 0.00 C ATOM 154 O GLY A 12 9.024 0.584 7.480 1.00 0.00 O ATOM 0 H GLY A 12 10.677 -0.539 4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.310 0.506 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.549 1.995 5.625 1.00 0.00 H new ATOM 158 N TYR A 13 8.239 -0.005 5.466 1.00 0.00 N ATOM 159 CA TYR A 13 6.983 -0.469 5.990 1.00 0.00 C ATOM 160 C TYR A 13 6.959 -1.974 6.006 1.00 0.00 C ATOM 161 O TYR A 13 7.324 -2.623 5.020 1.00 0.00 O ATOM 162 CB TYR A 13 5.786 0.056 5.165 1.00 0.00 C ATOM 163 CG TYR A 13 4.421 -0.440 5.659 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.694 0.279 6.601 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.877 -1.638 5.194 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.474 -0.181 7.063 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.662 -2.099 5.647 1.00 0.00 C ATOM 168 CZ TYR A 13 1.963 -1.372 6.582 1.00 0.00 C ATOM 169 OH TYR A 13 0.751 -1.843 7.053 1.00 0.00 O ATOM 0 H TYR A 13 8.332 -0.088 4.454 1.00 0.00 H new ATOM 0 HA TYR A 13 6.888 -0.083 7.005 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.794 1.146 5.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.915 -0.244 4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.088 1.211 6.978 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.422 -2.216 4.462 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.923 0.388 7.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.259 -3.027 5.270 1.00 0.00 H new ATOM 0 HH TYR A 13 0.120 -1.924 6.308 1.00 0.00 H new ATOM 179 N SER A 14 6.547 -2.522 7.099 1.00 0.00 N ATOM 180 CA SER A 14 6.366 -3.934 7.212 1.00 0.00 C ATOM 181 C SER A 14 4.961 -4.181 7.731 1.00 0.00 C ATOM 182 O SER A 14 4.538 -3.536 8.697 1.00 0.00 O ATOM 183 CB SER A 14 7.422 -4.540 8.147 1.00 0.00 C ATOM 184 OG SER A 14 8.785 -4.141 7.762 1.00 0.00 O ATOM 0 H SER A 14 6.324 -2.001 7.947 1.00 0.00 H new ATOM 0 HA SER A 14 6.489 -4.414 6.241 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.226 -4.223 9.171 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.343 -5.627 8.129 1.00 0.00 H new ATOM 0 HG SER A 14 9.431 -4.544 8.380 1.00 0.00 H new ATOM 189 N GLY A 15 4.217 -5.037 7.067 1.00 0.00 N ATOM 190 CA GLY A 15 2.871 -5.313 7.485 1.00 0.00 C ATOM 191 C GLY A 15 2.082 -5.999 6.397 1.00 0.00 C ATOM 192 O GLY A 15 2.680 -6.671 5.544 1.00 0.00 O ATOM 0 H GLY A 15 4.524 -5.549 6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.887 -5.942 8.375 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.377 -4.382 7.762 1.00 0.00 H new ATOM 196 N PRO A 16 0.744 -5.846 6.383 1.00 0.00 N ATOM 197 CA PRO A 16 -0.121 -6.469 5.385 1.00 0.00 C ATOM 198 C PRO A 16 0.074 -5.847 4.000 1.00 0.00 C ATOM 199 O PRO A 16 -0.457 -4.773 3.700 1.00 0.00 O ATOM 200 CB PRO A 16 -1.550 -6.210 5.899 1.00 0.00 C ATOM 201 CG PRO A 16 -1.393 -5.652 7.274 1.00 0.00 C ATOM 202 CD PRO A 16 -0.030 -5.033 7.330 1.00 0.00 C ATOM 0 HA PRO A 16 0.099 -7.530 5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.078 -5.510 5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.133 -7.131 5.915 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.164 -4.911 7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.494 -6.436 8.024 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.052 -3.983 7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.391 -5.075 8.335 1.00 0.00 H new ATOM 210 N THR A 17 0.847 -6.518 3.181 1.00 0.00 N ATOM 211 CA THR A 17 1.199 -6.031 1.874 1.00 0.00 C ATOM 212 C THR A 17 0.117 -6.303 0.836 1.00 0.00 C ATOM 213 O THR A 17 0.058 -5.642 -0.208 1.00 0.00 O ATOM 214 CB THR A 17 2.530 -6.650 1.436 1.00 0.00 C ATOM 215 OG1 THR A 17 2.499 -8.081 1.675 1.00 0.00 O ATOM 216 CG2 THR A 17 3.686 -6.030 2.196 1.00 0.00 C ATOM 0 H THR A 17 1.252 -7.426 3.408 1.00 0.00 H new ATOM 0 HA THR A 17 1.300 -4.948 1.943 1.00 0.00 H new ATOM 0 HB THR A 17 2.673 -6.457 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.350 -8.478 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.621 -6.484 1.869 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.716 -4.958 2.002 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.553 -6.202 3.264 1.00 0.00 H new ATOM 224 N VAL A 18 -0.719 -7.273 1.117 1.00 0.00 N ATOM 225 CA VAL A 18 -1.793 -7.627 0.223 1.00 0.00 C ATOM 226 C VAL A 18 -2.987 -6.756 0.555 1.00 0.00 C ATOM 227 O VAL A 18 -3.454 -6.739 1.693 1.00 0.00 O ATOM 228 CB VAL A 18 -2.176 -9.125 0.359 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.254 -9.510 -0.650 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.945 -10.005 0.186 1.00 0.00 C ATOM 0 H VAL A 18 -0.674 -7.836 1.967 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.471 -7.467 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.580 -9.282 1.359 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.503 -10.565 -0.532 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.145 -8.906 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.885 -9.335 -1.661 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.230 -11.053 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.514 -9.837 -0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.209 -9.756 0.951 1.00 0.00 H new ATOM 240 N CYS A 19 -3.457 -6.028 -0.400 1.00 0.00 N ATOM 241 CA CYS A 19 -4.535 -5.113 -0.171 1.00 0.00 C ATOM 242 C CYS A 19 -5.881 -5.808 -0.411 1.00 0.00 C ATOM 243 O CYS A 19 -5.928 -6.917 -0.977 1.00 0.00 O ATOM 244 CB CYS A 19 -4.361 -3.908 -1.078 1.00 0.00 C ATOM 245 SG CYS A 19 -2.681 -3.206 -1.044 1.00 0.00 S ATOM 0 H CYS A 19 -3.110 -6.046 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.523 -4.775 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.605 -4.195 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.074 -3.137 -0.785 1.00 0.00 H new ATOM 250 N ALA A 20 -6.961 -5.185 0.050 1.00 0.00 N ATOM 251 CA ALA A 20 -8.321 -5.705 -0.111 1.00 0.00 C ATOM 252 C ALA A 20 -8.672 -5.894 -1.583 1.00 0.00 C ATOM 253 O ALA A 20 -8.046 -5.275 -2.467 1.00 0.00 O ATOM 254 CB ALA A 20 -9.320 -4.768 0.555 1.00 0.00 C ATOM 0 H ALA A 20 -6.920 -4.297 0.551 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.370 -6.681 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.328 -5.163 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.091 -4.688 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.257 -3.782 0.095 1.00 0.00 H new ATOM 260 N SER A 21 -9.642 -6.732 -1.846 1.00 0.00 N ATOM 261 CA SER A 21 -10.077 -7.021 -3.193 1.00 0.00 C ATOM 262 C SER A 21 -10.553 -5.726 -3.873 1.00 0.00 C ATOM 263 O SER A 21 -11.474 -5.064 -3.395 1.00 0.00 O ATOM 264 CB SER A 21 -11.205 -8.042 -3.127 1.00 0.00 C ATOM 265 OG SER A 21 -10.833 -9.150 -2.298 1.00 0.00 O ATOM 0 H SER A 21 -10.158 -7.238 -1.127 1.00 0.00 H new ATOM 0 HA SER A 21 -9.254 -7.429 -3.779 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.106 -7.572 -2.733 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.443 -8.395 -4.130 1.00 0.00 H new ATOM 0 HG SER A 21 -11.569 -9.796 -2.265 1.00 0.00 H new ATOM 271 N GLY A 22 -9.890 -5.351 -4.940 1.00 0.00 N ATOM 272 CA GLY A 22 -10.222 -4.132 -5.630 1.00 0.00 C ATOM 273 C GLY A 22 -9.144 -3.093 -5.455 1.00 0.00 C ATOM 274 O GLY A 22 -9.021 -2.173 -6.254 1.00 0.00 O ATOM 0 H GLY A 22 -9.116 -5.875 -5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.362 -4.339 -6.691 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.168 -3.744 -5.253 1.00 0.00 H new ATOM 278 N THR A 23 -8.331 -3.262 -4.429 1.00 0.00 N ATOM 279 CA THR A 23 -7.266 -2.325 -4.158 1.00 0.00 C ATOM 280 C THR A 23 -5.932 -2.995 -4.456 1.00 0.00 C ATOM 281 O THR A 23 -5.765 -4.208 -4.216 1.00 0.00 O ATOM 282 CB THR A 23 -7.318 -1.797 -2.687 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.148 -2.863 -1.767 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.660 -1.154 -2.410 1.00 0.00 C ATOM 0 H THR A 23 -8.391 -4.040 -3.772 1.00 0.00 H new ATOM 0 HA THR A 23 -7.388 -1.455 -4.803 1.00 0.00 H new ATOM 0 HB THR A 23 -6.515 -1.070 -2.568 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.232 -3.718 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.684 -0.790 -1.383 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.812 -0.319 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.452 -1.889 -2.553 1.00 0.00 H new ATOM 292 N THR A 24 -5.019 -2.258 -5.009 1.00 0.00 N ATOM 293 CA THR A 24 -3.742 -2.786 -5.397 1.00 0.00 C ATOM 294 C THR A 24 -2.613 -2.001 -4.759 1.00 0.00 C ATOM 295 O THR A 24 -2.745 -0.803 -4.533 1.00 0.00 O ATOM 296 CB THR A 24 -3.593 -2.752 -6.934 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.910 -1.427 -7.441 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.493 -3.786 -7.593 1.00 0.00 C ATOM 0 H THR A 24 -5.137 -1.264 -5.207 1.00 0.00 H new ATOM 0 HA THR A 24 -3.687 -3.818 -5.051 1.00 0.00 H new ATOM 0 HB THR A 24 -2.558 -2.991 -7.177 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.597 -1.016 -6.876 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.368 -3.740 -8.675 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.224 -4.781 -7.238 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.532 -3.579 -7.339 1.00 0.00 H new ATOM 306 N CYS A 25 -1.534 -2.669 -4.459 1.00 0.00 N ATOM 307 CA CYS A 25 -0.368 -2.032 -3.908 1.00 0.00 C ATOM 308 C CYS A 25 0.344 -1.286 -5.024 1.00 0.00 C ATOM 309 O CYS A 25 0.868 -1.905 -5.956 1.00 0.00 O ATOM 310 CB CYS A 25 0.568 -3.082 -3.282 1.00 0.00 C ATOM 311 SG CYS A 25 2.062 -2.388 -2.500 1.00 0.00 S ATOM 0 H CYS A 25 -1.437 -3.676 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.661 -1.333 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.011 -3.648 -2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.872 -3.787 -4.055 1.00 0.00 H new ATOM 316 N GLN A 26 0.295 0.022 -4.987 1.00 0.00 N ATOM 317 CA GLN A 26 0.930 0.830 -6.002 1.00 0.00 C ATOM 318 C GLN A 26 2.004 1.697 -5.399 1.00 0.00 C ATOM 319 O GLN A 26 1.789 2.349 -4.375 1.00 0.00 O ATOM 320 CB GLN A 26 -0.093 1.703 -6.727 1.00 0.00 C ATOM 321 CG GLN A 26 -1.183 0.918 -7.435 1.00 0.00 C ATOM 322 CD GLN A 26 -2.176 1.802 -8.154 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.842 2.892 -8.629 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.394 1.350 -8.243 1.00 0.00 N ATOM 0 H GLN A 26 -0.182 0.555 -4.260 1.00 0.00 H new ATOM 0 HA GLN A 26 1.386 0.154 -6.725 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.555 2.378 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.427 2.323 -7.457 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.725 0.237 -8.153 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.713 0.304 -6.706 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.633 0.445 -7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.109 1.901 -8.717 1.00 0.00 H new ATOM 333 N VAL A 27 3.153 1.697 -6.014 1.00 0.00 N ATOM 334 CA VAL A 27 4.256 2.522 -5.578 1.00 0.00 C ATOM 335 C VAL A 27 3.990 3.954 -6.029 1.00 0.00 C ATOM 336 O VAL A 27 4.000 4.249 -7.224 1.00 0.00 O ATOM 337 CB VAL A 27 5.603 2.013 -6.164 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.770 2.864 -5.683 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.825 0.552 -5.794 1.00 0.00 C ATOM 0 H VAL A 27 3.357 1.126 -6.834 1.00 0.00 H new ATOM 0 HA VAL A 27 4.336 2.477 -4.492 1.00 0.00 H new ATOM 0 HB VAL A 27 5.550 2.097 -7.249 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.698 2.483 -6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.622 3.897 -5.999 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.827 2.822 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.772 0.211 -6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.850 0.451 -4.709 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.012 -0.053 -6.196 1.00 0.00 H new ATOM 349 N LEU A 28 3.697 4.814 -5.085 1.00 0.00 N ATOM 350 CA LEU A 28 3.376 6.198 -5.394 1.00 0.00 C ATOM 351 C LEU A 28 4.626 7.046 -5.316 1.00 0.00 C ATOM 352 O LEU A 28 4.886 7.897 -6.176 1.00 0.00 O ATOM 353 CB LEU A 28 2.340 6.747 -4.407 1.00 0.00 C ATOM 354 CG LEU A 28 1.022 5.980 -4.280 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.086 6.703 -3.337 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.363 5.805 -5.626 1.00 0.00 C ATOM 0 H LEU A 28 3.672 4.585 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 28 2.964 6.235 -6.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.802 6.790 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.108 7.772 -4.696 1.00 0.00 H new ATOM 0 HG LEU A 28 1.244 4.992 -3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.848 6.148 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.549 6.781 -2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.118 7.702 -3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.571 5.257 -5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.156 6.783 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.027 5.248 -6.287 1.00 0.00 H new ATOM 368 N ASN A 29 5.388 6.800 -4.286 1.00 0.00 N ATOM 369 CA ASN A 29 6.609 7.515 -4.005 1.00 0.00 C ATOM 370 C ASN A 29 7.670 6.460 -3.750 1.00 0.00 C ATOM 371 O ASN A 29 7.304 5.303 -3.556 1.00 0.00 O ATOM 372 CB ASN A 29 6.436 8.408 -2.749 1.00 0.00 C ATOM 373 CG ASN A 29 5.374 9.489 -2.884 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.118 10.000 -3.966 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.758 9.848 -1.792 1.00 0.00 N ATOM 0 H ASN A 29 5.174 6.078 -3.598 1.00 0.00 H new ATOM 0 HA ASN A 29 6.883 8.166 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.184 7.773 -1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.391 8.881 -2.521 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.041 10.573 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.993 9.404 -0.904 1.00 0.00 H new ATOM 382 N PRO A 30 8.983 6.810 -3.738 1.00 0.00 N ATOM 383 CA PRO A 30 10.071 5.828 -3.528 1.00 0.00 C ATOM 384 C PRO A 30 9.857 4.927 -2.299 1.00 0.00 C ATOM 385 O PRO A 30 10.091 3.721 -2.357 1.00 0.00 O ATOM 386 CB PRO A 30 11.309 6.708 -3.347 1.00 0.00 C ATOM 387 CG PRO A 30 11.003 7.924 -4.148 1.00 0.00 C ATOM 388 CD PRO A 30 9.532 8.173 -3.955 1.00 0.00 C ATOM 0 HA PRO A 30 10.140 5.127 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.476 6.952 -2.298 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.210 6.209 -3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.593 8.776 -3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.240 7.770 -5.201 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.342 8.824 -3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.087 8.652 -4.827 1.00 0.00 H new ATOM 396 N TYR A 31 9.409 5.501 -1.200 1.00 0.00 N ATOM 397 CA TYR A 31 9.171 4.714 -0.005 1.00 0.00 C ATOM 398 C TYR A 31 7.680 4.478 0.207 1.00 0.00 C ATOM 399 O TYR A 31 7.279 3.498 0.835 1.00 0.00 O ATOM 400 CB TYR A 31 9.758 5.409 1.238 1.00 0.00 C ATOM 401 CG TYR A 31 11.268 5.590 1.224 1.00 0.00 C ATOM 402 CD1 TYR A 31 12.088 4.735 1.937 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.868 6.609 0.495 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.457 4.884 1.932 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.238 6.764 0.484 1.00 0.00 C ATOM 406 CZ TYR A 31 14.026 5.896 1.204 1.00 0.00 C ATOM 407 OH TYR A 31 15.392 6.042 1.193 1.00 0.00 O ATOM 0 H TYR A 31 9.204 6.496 -1.109 1.00 0.00 H new ATOM 0 HA TYR A 31 9.667 3.753 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.291 6.389 1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.485 4.831 2.121 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.646 3.933 2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.252 7.291 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.079 4.207 2.499 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.690 7.562 -0.086 1.00 0.00 H new ATOM 0 HH TYR A 31 15.635 6.805 0.629 1.00 0.00 H new ATOM 417 N TYR A 32 6.850 5.353 -0.319 1.00 0.00 N ATOM 418 CA TYR A 32 5.434 5.210 -0.101 1.00 0.00 C ATOM 419 C TYR A 32 4.746 4.414 -1.204 1.00 0.00 C ATOM 420 O TYR A 32 4.687 4.834 -2.360 1.00 0.00 O ATOM 421 CB TYR A 32 4.745 6.555 0.115 1.00 0.00 C ATOM 422 CG TYR A 32 3.367 6.408 0.721 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.207 6.562 -0.034 1.00 0.00 C ATOM 424 CD2 TYR A 32 3.235 6.097 2.064 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.967 6.403 0.550 1.00 0.00 C ATOM 426 CE2 TYR A 32 2.002 5.941 2.648 1.00 0.00 C ATOM 427 CZ TYR A 32 0.873 6.091 1.895 1.00 0.00 C ATOM 428 OH TYR A 32 -0.365 5.915 2.481 1.00 0.00 O ATOM 0 H TYR A 32 7.126 6.153 -0.888 1.00 0.00 H new ATOM 0 HA TYR A 32 5.333 4.635 0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.361 7.175 0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.665 7.076 -0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.278 6.807 -1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.123 5.974 2.666 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.071 6.522 -0.042 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.926 5.701 3.698 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.250 5.700 3.430 1.00 0.00 H new ATOM 438 N SER A 33 4.229 3.289 -0.845 1.00 0.00 N ATOM 439 CA SER A 33 3.446 2.483 -1.732 1.00 0.00 C ATOM 440 C SER A 33 2.084 2.314 -1.059 1.00 0.00 C ATOM 441 O SER A 33 2.036 2.002 0.118 1.00 0.00 O ATOM 442 CB SER A 33 4.157 1.147 -1.946 1.00 0.00 C ATOM 443 OG SER A 33 5.519 1.374 -2.333 1.00 0.00 O ATOM 0 H SER A 33 4.338 2.892 0.088 1.00 0.00 H new ATOM 0 HA SER A 33 3.316 2.934 -2.716 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.124 0.557 -1.030 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.643 0.571 -2.715 1.00 0.00 H new ATOM 0 HG SER A 33 5.969 0.514 -2.467 1.00 0.00 H new ATOM 449 N GLN A 34 1.010 2.543 -1.773 1.00 0.00 N ATOM 450 CA GLN A 34 -0.314 2.582 -1.168 1.00 0.00 C ATOM 451 C GLN A 34 -1.301 1.683 -1.899 1.00 0.00 C ATOM 452 O GLN A 34 -1.174 1.463 -3.100 1.00 0.00 O ATOM 453 CB GLN A 34 -0.805 4.036 -1.152 1.00 0.00 C ATOM 454 CG GLN A 34 -2.206 4.262 -0.608 1.00 0.00 C ATOM 455 CD GLN A 34 -2.578 5.728 -0.532 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.096 6.302 -1.477 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.325 6.342 0.586 1.00 0.00 N ATOM 0 H GLN A 34 1.019 2.707 -2.780 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.246 2.202 -0.149 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.107 4.627 -0.559 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.766 4.423 -2.170 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.925 3.742 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.280 3.821 0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.891 5.837 1.359 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.560 7.329 0.690 1.00 0.00 H new ATOM 466 N CYS A 35 -2.247 1.135 -1.150 1.00 0.00 N ATOM 467 CA CYS A 35 -3.305 0.339 -1.701 1.00 0.00 C ATOM 468 C CYS A 35 -4.359 1.230 -2.338 1.00 0.00 C ATOM 469 O CYS A 35 -5.122 1.935 -1.636 1.00 0.00 O ATOM 470 CB CYS A 35 -3.963 -0.516 -0.627 1.00 0.00 C ATOM 471 SG CYS A 35 -2.847 -1.650 0.239 1.00 0.00 S ATOM 0 H CYS A 35 -2.292 1.238 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.868 -0.314 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.428 0.143 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.763 -1.097 -1.086 1.00 0.00 H new ATOM 476 N LEU A 36 -4.370 1.233 -3.634 1.00 0.00 N ATOM 477 CA LEU A 36 -5.333 1.948 -4.417 1.00 0.00 C ATOM 478 C LEU A 36 -6.159 0.940 -5.162 1.00 0.00 C ATOM 479 O LEU A 36 -7.350 0.811 -4.868 1.00 0.00 O ATOM 480 CB LEU A 36 -4.666 2.926 -5.391 1.00 0.00 C ATOM 481 CG LEU A 36 -3.915 4.107 -4.766 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.296 4.970 -5.849 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.852 4.940 -3.904 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.577 0.173 -5.965 1.00 0.00 O ATOM 0 H LEU A 36 -3.688 0.722 -4.195 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.961 2.548 -3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.966 2.366 -6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.434 3.323 -6.055 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.120 3.713 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.766 5.805 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.596 4.373 -6.434 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.080 5.353 -6.502 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.301 5.774 -3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.666 5.324 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.261 4.319 -3.107 1.00 0.00 H new