USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 223 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=0.000561 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.96!) USER MOD Set 2.1: A 24 THR OG1 : rot -19:sc= 1.42 USER MOD Set 2.2: A 26 GLN : amide:sc= -2.04! K(o=-0.62!,f=-1.7) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0321 USER MOD Single : A 4 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-0.25) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.294 K(o=0.29,f=-0.83) USER MOD Single : A 13 TYR OH : rot 7:sc= 0.633 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0495 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00153 USER MOD Single : A 23 THR OG1 : rot -9:sc= -0.474 USER MOD Single : A 29 ASN : amide:sc= -3.02! K(o=-3!,f=-0.0017) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 158:sc= 0.588 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.349 -8.166 -1.588 1.00 0.00 N ATOM 18 CA ALA A 2 -2.549 -7.256 -0.812 1.00 0.00 C ATOM 19 C ALA A 2 -2.903 -7.445 0.646 1.00 0.00 C ATOM 20 O ALA A 2 -4.091 -7.467 1.009 1.00 0.00 O ATOM 21 CB ALA A 2 -2.800 -5.818 -1.243 1.00 0.00 C ATOM 0 HA ALA A 2 -1.491 -7.464 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.185 -5.146 -0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.542 -5.704 -2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.852 -5.573 -1.098 1.00 0.00 H new ATOM 27 N SER A 3 -1.905 -7.618 1.455 1.00 0.00 N ATOM 28 CA SER A 3 -2.083 -7.883 2.854 1.00 0.00 C ATOM 29 C SER A 3 -2.279 -6.634 3.694 1.00 0.00 C ATOM 30 O SER A 3 -1.918 -5.505 3.300 1.00 0.00 O ATOM 31 CB SER A 3 -0.936 -8.745 3.411 1.00 0.00 C ATOM 32 OG SER A 3 0.352 -8.351 2.866 1.00 0.00 O ATOM 0 H SER A 3 -0.929 -7.579 1.161 1.00 0.00 H new ATOM 0 HA SER A 3 -3.014 -8.446 2.929 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.912 -8.659 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.123 -9.793 3.178 1.00 0.00 H new ATOM 0 HG SER A 3 1.055 -8.919 3.244 1.00 0.00 H new ATOM 37 N HIS A 4 -2.858 -6.853 4.854 1.00 0.00 N ATOM 38 CA HIS A 4 -3.134 -5.828 5.823 1.00 0.00 C ATOM 39 C HIS A 4 -1.811 -5.251 6.323 1.00 0.00 C ATOM 40 O HIS A 4 -0.926 -5.994 6.730 1.00 0.00 O ATOM 41 CB HIS A 4 -3.925 -6.451 6.979 1.00 0.00 C ATOM 42 CG HIS A 4 -4.597 -5.480 7.898 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.793 -5.716 9.230 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.211 -4.319 7.640 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.502 -4.747 9.750 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.770 -3.878 8.802 1.00 0.00 N ATOM 0 H HIS A 4 -3.157 -7.781 5.154 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.722 -5.023 5.381 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.683 -7.114 6.562 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.248 -7.071 7.566 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.255 -3.821 6.683 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.813 -4.674 10.782 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.306 -3.018 8.916 1.00 0.00 H new ATOM 55 N TYR A 5 -1.688 -3.936 6.234 1.00 0.00 N ATOM 56 CA TYR A 5 -0.495 -3.174 6.627 1.00 0.00 C ATOM 57 C TYR A 5 0.626 -3.230 5.596 1.00 0.00 C ATOM 58 O TYR A 5 1.679 -2.608 5.776 1.00 0.00 O ATOM 59 CB TYR A 5 -0.006 -3.461 8.064 1.00 0.00 C ATOM 60 CG TYR A 5 -0.904 -2.861 9.125 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.949 -3.579 9.676 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.706 -1.559 9.559 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.775 -3.011 10.627 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.524 -0.990 10.511 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.557 -1.719 11.039 1.00 0.00 C ATOM 66 OH TYR A 5 -3.388 -1.150 11.975 1.00 0.00 O ATOM 0 H TYR A 5 -2.436 -3.343 5.875 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.831 -2.137 6.646 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.053 -4.539 8.213 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.003 -3.067 8.184 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.122 -4.597 9.359 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.105 -0.980 9.143 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.591 -3.582 11.046 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.352 0.025 10.839 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.096 -0.233 12.157 1.00 0.00 H new ATOM 76 N GLY A 6 0.380 -3.913 4.502 1.00 0.00 N ATOM 77 CA GLY A 6 1.340 -3.966 3.434 1.00 0.00 C ATOM 78 C GLY A 6 1.020 -2.922 2.394 1.00 0.00 C ATOM 79 O GLY A 6 -0.088 -2.336 2.417 1.00 0.00 O ATOM 0 H GLY A 6 -0.478 -4.438 4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.343 -3.802 3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.335 -4.957 2.979 1.00 0.00 H new ATOM 83 N GLN A 7 1.976 -2.642 1.518 1.00 0.00 N ATOM 84 CA GLN A 7 1.765 -1.697 0.440 1.00 0.00 C ATOM 85 C GLN A 7 0.767 -2.290 -0.536 1.00 0.00 C ATOM 86 O GLN A 7 0.996 -3.346 -1.074 1.00 0.00 O ATOM 87 CB GLN A 7 3.080 -1.363 -0.276 1.00 0.00 C ATOM 88 CG GLN A 7 2.947 -0.267 -1.338 1.00 0.00 C ATOM 89 CD GLN A 7 4.268 0.064 -2.002 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.139 -0.785 -2.131 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.438 1.289 -2.415 1.00 0.00 N ATOM 0 H GLN A 7 2.906 -3.060 1.537 1.00 0.00 H new ATOM 0 HA GLN A 7 1.376 -0.766 0.853 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.816 -1.050 0.464 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.466 -2.267 -0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.233 -0.586 -2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.541 0.633 -0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.694 1.976 -2.294 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.315 1.560 -2.859 1.00 0.00 H new ATOM 100 N CYS A 8 -0.330 -1.624 -0.731 1.00 0.00 N ATOM 101 CA CYS A 8 -1.385 -2.154 -1.578 1.00 0.00 C ATOM 102 C CYS A 8 -1.435 -1.528 -2.952 1.00 0.00 C ATOM 103 O CYS A 8 -1.827 -2.172 -3.894 1.00 0.00 O ATOM 104 CB CYS A 8 -2.722 -1.986 -0.901 1.00 0.00 C ATOM 105 SG CYS A 8 -3.056 -0.267 -0.373 1.00 0.00 S ATOM 0 H CYS A 8 -0.530 -0.712 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.155 -3.210 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.509 -2.309 -1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.765 -2.641 -0.031 1.00 0.00 H new ATOM 110 N GLY A 9 -1.025 -0.293 -3.080 1.00 0.00 N ATOM 111 CA GLY A 9 -1.170 0.349 -4.364 1.00 0.00 C ATOM 112 C GLY A 9 -0.563 1.702 -4.398 1.00 0.00 C ATOM 113 O GLY A 9 -1.270 2.706 -4.489 1.00 0.00 O ATOM 0 H GLY A 9 -0.603 0.272 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.707 -0.272 -5.131 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.229 0.424 -4.611 1.00 0.00 H new ATOM 117 N GLY A 10 0.724 1.747 -4.272 1.00 0.00 N ATOM 118 CA GLY A 10 1.416 2.996 -4.321 1.00 0.00 C ATOM 119 C GLY A 10 2.130 3.132 -5.627 1.00 0.00 C ATOM 120 O GLY A 10 2.326 2.126 -6.325 1.00 0.00 O ATOM 0 H GLY A 10 1.320 0.931 -4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.711 3.817 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.129 3.059 -3.499 1.00 0.00 H new ATOM 124 N ILE A 11 2.517 4.342 -5.976 1.00 0.00 N ATOM 125 CA ILE A 11 3.236 4.584 -7.222 1.00 0.00 C ATOM 126 C ILE A 11 4.536 3.777 -7.223 1.00 0.00 C ATOM 127 O ILE A 11 5.332 3.873 -6.284 1.00 0.00 O ATOM 128 CB ILE A 11 3.566 6.090 -7.408 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.281 6.924 -7.362 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.299 6.320 -8.737 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.517 8.416 -7.397 1.00 0.00 C ATOM 0 H ILE A 11 2.348 5.178 -5.417 1.00 0.00 H new ATOM 0 HA ILE A 11 2.596 4.273 -8.047 1.00 0.00 H new ATOM 0 HB ILE A 11 4.219 6.404 -6.593 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.649 6.646 -8.206 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.730 6.675 -6.455 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.522 7.381 -8.851 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.229 5.751 -8.743 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.667 5.992 -9.562 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.560 8.937 -7.361 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.122 8.709 -6.539 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.040 8.680 -8.316 1.00 0.00 H new ATOM 143 N GLY A 12 4.709 2.949 -8.222 1.00 0.00 N ATOM 144 CA GLY A 12 5.902 2.146 -8.313 1.00 0.00 C ATOM 145 C GLY A 12 5.670 0.717 -7.863 1.00 0.00 C ATOM 146 O GLY A 12 6.501 -0.163 -8.096 1.00 0.00 O ATOM 0 H GLY A 12 4.042 2.813 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.260 2.147 -9.343 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.686 2.594 -7.703 1.00 0.00 H new ATOM 150 N TYR A 13 4.549 0.480 -7.218 1.00 0.00 N ATOM 151 CA TYR A 13 4.205 -0.841 -6.744 1.00 0.00 C ATOM 152 C TYR A 13 3.476 -1.593 -7.844 1.00 0.00 C ATOM 153 O TYR A 13 2.380 -1.212 -8.253 1.00 0.00 O ATOM 154 CB TYR A 13 3.358 -0.738 -5.464 1.00 0.00 C ATOM 155 CG TYR A 13 2.850 -2.048 -4.894 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.510 -2.380 -4.984 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.703 -2.939 -4.253 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.027 -3.552 -4.455 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.223 -4.124 -3.722 1.00 0.00 C ATOM 160 CZ TYR A 13 1.879 -4.420 -3.824 1.00 0.00 C ATOM 161 OH TYR A 13 1.384 -5.597 -3.301 1.00 0.00 O ATOM 0 H TYR A 13 3.853 1.195 -7.008 1.00 0.00 H new ATOM 0 HA TYR A 13 5.109 -1.396 -6.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.952 -0.238 -4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.500 -0.098 -5.671 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.830 -1.704 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.754 -2.704 -4.168 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.023 -3.789 -4.536 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.896 -4.812 -3.231 1.00 0.00 H new ATOM 0 HH TYR A 13 0.446 -5.703 -3.565 1.00 0.00 H new ATOM 171 N SER A 14 4.101 -2.627 -8.332 1.00 0.00 N ATOM 172 CA SER A 14 3.567 -3.425 -9.409 1.00 0.00 C ATOM 173 C SER A 14 2.942 -4.728 -8.893 1.00 0.00 C ATOM 174 O SER A 14 2.567 -5.608 -9.678 1.00 0.00 O ATOM 175 CB SER A 14 4.710 -3.713 -10.373 1.00 0.00 C ATOM 176 OG SER A 14 5.872 -4.119 -9.645 1.00 0.00 O ATOM 0 H SER A 14 5.008 -2.947 -7.991 1.00 0.00 H new ATOM 0 HA SER A 14 2.768 -2.881 -9.913 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.418 -4.495 -11.074 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.932 -2.824 -10.963 1.00 0.00 H new ATOM 0 HG SER A 14 6.602 -4.304 -10.272 1.00 0.00 H new ATOM 182 N GLY A 15 2.811 -4.833 -7.584 1.00 0.00 N ATOM 183 CA GLY A 15 2.289 -6.033 -6.984 1.00 0.00 C ATOM 184 C GLY A 15 0.779 -6.074 -6.939 1.00 0.00 C ATOM 185 O GLY A 15 0.105 -5.226 -7.545 1.00 0.00 O ATOM 0 H GLY A 15 3.060 -4.099 -6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.652 -6.897 -7.541 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.678 -6.122 -5.970 1.00 0.00 H new ATOM 189 N PRO A 16 0.231 -7.073 -6.245 1.00 0.00 N ATOM 190 CA PRO A 16 -1.211 -7.234 -6.030 1.00 0.00 C ATOM 191 C PRO A 16 -1.822 -6.011 -5.339 1.00 0.00 C ATOM 192 O PRO A 16 -1.390 -5.626 -4.253 1.00 0.00 O ATOM 193 CB PRO A 16 -1.284 -8.451 -5.090 1.00 0.00 C ATOM 194 CG PRO A 16 0.095 -8.561 -4.528 1.00 0.00 C ATOM 195 CD PRO A 16 0.981 -8.174 -5.634 1.00 0.00 C ATOM 0 HA PRO A 16 -1.759 -7.354 -6.964 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.024 -8.303 -4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.568 -9.355 -5.629 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.225 -7.904 -3.668 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.305 -9.576 -4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.961 -7.855 -5.280 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.146 -8.994 -6.333 1.00 0.00 H new ATOM 203 N THR A 17 -2.795 -5.412 -5.976 1.00 0.00 N ATOM 204 CA THR A 17 -3.445 -4.235 -5.451 1.00 0.00 C ATOM 205 C THR A 17 -4.794 -4.577 -4.804 1.00 0.00 C ATOM 206 O THR A 17 -5.331 -3.806 -4.004 1.00 0.00 O ATOM 207 CB THR A 17 -3.622 -3.174 -6.561 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.245 -3.771 -7.715 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.280 -2.586 -6.972 1.00 0.00 C ATOM 0 H THR A 17 -3.161 -5.726 -6.875 1.00 0.00 H new ATOM 0 HA THR A 17 -2.805 -3.820 -4.673 1.00 0.00 H new ATOM 0 HB THR A 17 -4.252 -2.376 -6.167 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.356 -3.093 -8.414 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.433 -1.842 -7.754 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.810 -2.114 -6.109 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.635 -3.380 -7.347 1.00 0.00 H new ATOM 217 N VAL A 18 -5.324 -5.740 -5.144 1.00 0.00 N ATOM 218 CA VAL A 18 -6.576 -6.201 -4.590 1.00 0.00 C ATOM 219 C VAL A 18 -6.316 -6.757 -3.199 1.00 0.00 C ATOM 220 O VAL A 18 -5.602 -7.742 -3.043 1.00 0.00 O ATOM 221 CB VAL A 18 -7.236 -7.292 -5.496 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.528 -7.822 -4.885 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.508 -6.733 -6.888 1.00 0.00 C ATOM 0 H VAL A 18 -4.897 -6.385 -5.809 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.270 -5.362 -4.536 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.535 -8.123 -5.574 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.958 -8.578 -5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.315 -8.265 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.236 -7.002 -4.763 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.967 -7.504 -7.506 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.182 -5.880 -6.812 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.570 -6.415 -7.342 1.00 0.00 H new ATOM 233 N CYS A 19 -6.850 -6.099 -2.205 1.00 0.00 N ATOM 234 CA CYS A 19 -6.675 -6.486 -0.813 1.00 0.00 C ATOM 235 C CYS A 19 -7.447 -7.747 -0.454 1.00 0.00 C ATOM 236 O CYS A 19 -8.289 -8.225 -1.230 1.00 0.00 O ATOM 237 CB CYS A 19 -7.119 -5.365 0.106 1.00 0.00 C ATOM 238 SG CYS A 19 -6.000 -3.951 0.204 1.00 0.00 S ATOM 0 H CYS A 19 -7.427 -5.268 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.612 -6.690 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.095 -5.011 -0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.252 -5.772 1.109 1.00 0.00 H new ATOM 243 N ALA A 20 -7.163 -8.270 0.721 1.00 0.00 N ATOM 244 CA ALA A 20 -7.851 -9.421 1.238 1.00 0.00 C ATOM 245 C ALA A 20 -9.211 -8.993 1.795 1.00 0.00 C ATOM 246 O ALA A 20 -9.484 -7.780 1.940 1.00 0.00 O ATOM 247 CB ALA A 20 -7.014 -10.075 2.326 1.00 0.00 C ATOM 0 H ALA A 20 -6.443 -7.902 1.343 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.007 -10.144 0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.540 -10.947 2.715 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.055 -10.385 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.846 -9.363 3.134 1.00 0.00 H new ATOM 253 N SER A 21 -10.045 -9.963 2.106 1.00 0.00 N ATOM 254 CA SER A 21 -11.369 -9.717 2.634 1.00 0.00 C ATOM 255 C SER A 21 -11.309 -8.899 3.928 1.00 0.00 C ATOM 256 O SER A 21 -10.612 -9.272 4.882 1.00 0.00 O ATOM 257 CB SER A 21 -12.059 -11.051 2.882 1.00 0.00 C ATOM 258 OG SER A 21 -12.010 -11.858 1.711 1.00 0.00 O ATOM 0 H SER A 21 -9.821 -10.952 1.998 1.00 0.00 H new ATOM 0 HA SER A 21 -11.937 -9.137 1.906 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.576 -11.570 3.710 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.096 -10.883 3.173 1.00 0.00 H new ATOM 0 HG SER A 21 -12.456 -12.713 1.884 1.00 0.00 H new ATOM 264 N GLY A 22 -11.960 -7.754 3.912 1.00 0.00 N ATOM 265 CA GLY A 22 -12.053 -6.928 5.088 1.00 0.00 C ATOM 266 C GLY A 22 -11.084 -5.771 5.065 1.00 0.00 C ATOM 267 O GLY A 22 -11.260 -4.787 5.783 1.00 0.00 O ATOM 0 H GLY A 22 -12.433 -7.377 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.069 -6.544 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.864 -7.538 5.971 1.00 0.00 H new ATOM 271 N THR A 23 -10.082 -5.864 4.239 1.00 0.00 N ATOM 272 CA THR A 23 -9.065 -4.844 4.186 1.00 0.00 C ATOM 273 C THR A 23 -9.254 -3.940 2.959 1.00 0.00 C ATOM 274 O THR A 23 -9.733 -4.401 1.913 1.00 0.00 O ATOM 275 CB THR A 23 -7.651 -5.476 4.217 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.498 -6.447 3.167 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.395 -6.159 5.546 1.00 0.00 C ATOM 0 H THR A 23 -9.944 -6.638 3.589 1.00 0.00 H new ATOM 0 HA THR A 23 -9.165 -4.216 5.071 1.00 0.00 H new ATOM 0 HB THR A 23 -6.933 -4.668 4.074 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.368 -6.615 2.747 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.396 -6.595 5.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.470 -5.428 6.351 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.134 -6.945 5.699 1.00 0.00 H new ATOM 285 N THR A 24 -8.912 -2.673 3.090 1.00 0.00 N ATOM 286 CA THR A 24 -9.091 -1.707 2.015 1.00 0.00 C ATOM 287 C THR A 24 -7.785 -0.963 1.729 1.00 0.00 C ATOM 288 O THR A 24 -7.024 -0.682 2.645 1.00 0.00 O ATOM 289 CB THR A 24 -10.206 -0.685 2.365 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.959 -0.079 3.662 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.581 -1.342 2.361 1.00 0.00 C ATOM 0 H THR A 24 -8.504 -2.282 3.939 1.00 0.00 H new ATOM 0 HA THR A 24 -9.388 -2.259 1.123 1.00 0.00 H new ATOM 0 HB THR A 24 -10.190 0.090 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.330 -0.635 4.168 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.340 -0.600 2.610 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.785 -1.752 1.372 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.603 -2.144 3.098 1.00 0.00 H new ATOM 299 N CYS A 25 -7.529 -0.641 0.480 1.00 0.00 N ATOM 300 CA CYS A 25 -6.291 0.033 0.130 1.00 0.00 C ATOM 301 C CYS A 25 -6.412 1.523 0.424 1.00 0.00 C ATOM 302 O CYS A 25 -7.235 2.233 -0.183 1.00 0.00 O ATOM 303 CB CYS A 25 -5.919 -0.208 -1.343 1.00 0.00 C ATOM 304 SG CYS A 25 -4.288 0.463 -1.809 1.00 0.00 S ATOM 0 H CYS A 25 -8.152 -0.831 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.488 -0.383 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.930 -1.280 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.682 0.241 -1.979 1.00 0.00 H new ATOM 309 N GLN A 26 -5.649 1.986 1.382 1.00 0.00 N ATOM 310 CA GLN A 26 -5.670 3.351 1.774 1.00 0.00 C ATOM 311 C GLN A 26 -4.337 4.007 1.434 1.00 0.00 C ATOM 312 O GLN A 26 -3.284 3.648 1.986 1.00 0.00 O ATOM 313 CB GLN A 26 -6.004 3.443 3.264 1.00 0.00 C ATOM 314 CG GLN A 26 -7.381 2.862 3.589 1.00 0.00 C ATOM 315 CD GLN A 26 -7.764 2.914 5.058 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.344 3.799 5.807 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.569 1.967 5.479 1.00 0.00 N ATOM 0 H GLN A 26 -4.993 1.411 1.910 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.442 3.892 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.244 2.912 3.838 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.969 4.486 3.578 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.133 3.402 3.013 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.409 1.824 3.257 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.897 1.251 4.831 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.867 1.947 6.454 1.00 0.00 H new ATOM 326 N VAL A 27 -4.375 4.928 0.497 1.00 0.00 N ATOM 327 CA VAL A 27 -3.188 5.623 0.044 1.00 0.00 C ATOM 328 C VAL A 27 -2.781 6.650 1.092 1.00 0.00 C ATOM 329 O VAL A 27 -3.425 7.696 1.232 1.00 0.00 O ATOM 330 CB VAL A 27 -3.427 6.328 -1.327 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.159 6.984 -1.833 1.00 0.00 C ATOM 332 CG2 VAL A 27 -3.963 5.353 -2.366 1.00 0.00 C ATOM 0 H VAL A 27 -5.232 5.218 0.026 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.391 4.893 -0.094 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.177 7.102 -1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.356 7.467 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.823 7.730 -1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.384 6.228 -1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.119 5.876 -3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.245 4.546 -2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.910 4.938 -2.021 1.00 0.00 H new ATOM 342 N LEU A 28 -1.751 6.340 1.844 1.00 0.00 N ATOM 343 CA LEU A 28 -1.301 7.203 2.922 1.00 0.00 C ATOM 344 C LEU A 28 -0.467 8.328 2.351 1.00 0.00 C ATOM 345 O LEU A 28 -0.649 9.489 2.684 1.00 0.00 O ATOM 346 CB LEU A 28 -0.456 6.413 3.932 1.00 0.00 C ATOM 347 CG LEU A 28 -1.106 5.183 4.579 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.162 4.571 5.587 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.409 5.540 5.252 1.00 0.00 C ATOM 0 H LEU A 28 -1.201 5.488 1.731 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.176 7.606 3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.455 6.089 3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.156 7.095 4.728 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.317 4.461 3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.631 3.698 6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.758 4.269 5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.069 5.303 6.361 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.844 4.647 5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.226 6.283 6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.100 5.948 4.514 1.00 0.00 H new ATOM 361 N ASN A 29 0.459 7.951 1.506 1.00 0.00 N ATOM 362 CA ASN A 29 1.357 8.865 0.816 1.00 0.00 C ATOM 363 C ASN A 29 1.222 8.502 -0.646 1.00 0.00 C ATOM 364 O ASN A 29 0.723 7.430 -0.916 1.00 0.00 O ATOM 365 CB ASN A 29 2.846 8.681 1.241 1.00 0.00 C ATOM 366 CG ASN A 29 3.205 8.999 2.699 1.00 0.00 C ATOM 367 OD1 ASN A 29 4.286 9.510 2.969 1.00 0.00 O ATOM 368 ND2 ASN A 29 2.367 8.659 3.631 1.00 0.00 N ATOM 0 H ASN A 29 0.620 6.973 1.267 1.00 0.00 H new ATOM 0 HA ASN A 29 1.097 9.898 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.129 7.647 1.041 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.461 9.310 0.597 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.603 8.816 4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.473 8.235 3.383 1.00 0.00 H new ATOM 375 N PRO A 30 1.677 9.321 -1.622 1.00 0.00 N ATOM 376 CA PRO A 30 1.477 8.982 -3.029 1.00 0.00 C ATOM 377 C PRO A 30 2.161 7.668 -3.420 1.00 0.00 C ATOM 378 O PRO A 30 1.614 6.871 -4.206 1.00 0.00 O ATOM 379 CB PRO A 30 2.058 10.146 -3.822 1.00 0.00 C ATOM 380 CG PRO A 30 2.583 11.143 -2.836 1.00 0.00 C ATOM 381 CD PRO A 30 2.409 10.591 -1.443 1.00 0.00 C ATOM 0 HA PRO A 30 0.417 8.830 -3.235 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.855 9.801 -4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.294 10.598 -4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.636 11.348 -3.031 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.050 12.089 -2.936 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.373 10.426 -0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.851 11.282 -0.812 1.00 0.00 H new ATOM 389 N TYR A 31 3.337 7.413 -2.865 1.00 0.00 N ATOM 390 CA TYR A 31 4.014 6.182 -3.177 1.00 0.00 C ATOM 391 C TYR A 31 3.676 5.105 -2.162 1.00 0.00 C ATOM 392 O TYR A 31 3.688 3.921 -2.481 1.00 0.00 O ATOM 393 CB TYR A 31 5.538 6.378 -3.240 1.00 0.00 C ATOM 394 CG TYR A 31 6.014 7.265 -4.370 1.00 0.00 C ATOM 395 CD1 TYR A 31 5.862 8.644 -4.321 1.00 0.00 C ATOM 396 CD2 TYR A 31 6.625 6.717 -5.483 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.300 9.445 -5.350 1.00 0.00 C ATOM 398 CE2 TYR A 31 7.068 7.510 -6.518 1.00 0.00 C ATOM 399 CZ TYR A 31 6.902 8.873 -6.447 1.00 0.00 C ATOM 400 OH TYR A 31 7.343 9.665 -7.477 1.00 0.00 O ATOM 0 H TYR A 31 3.825 8.029 -2.214 1.00 0.00 H new ATOM 0 HA TYR A 31 3.667 5.864 -4.160 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.876 6.804 -2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.013 5.402 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.392 9.096 -3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.757 5.647 -5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.172 10.516 -5.297 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.543 7.064 -7.380 1.00 0.00 H new ATOM 0 HH TYR A 31 7.745 9.104 -8.173 1.00 0.00 H new ATOM 410 N TYR A 32 3.326 5.493 -0.956 1.00 0.00 N ATOM 411 CA TYR A 32 3.001 4.499 0.027 1.00 0.00 C ATOM 412 C TYR A 32 1.505 4.383 0.259 1.00 0.00 C ATOM 413 O TYR A 32 0.879 5.271 0.840 1.00 0.00 O ATOM 414 CB TYR A 32 3.739 4.726 1.347 1.00 0.00 C ATOM 415 CG TYR A 32 3.549 3.578 2.319 1.00 0.00 C ATOM 416 CD1 TYR A 32 2.755 3.711 3.452 1.00 0.00 C ATOM 417 CD2 TYR A 32 4.152 2.348 2.082 1.00 0.00 C ATOM 418 CE1 TYR A 32 2.575 2.651 4.318 1.00 0.00 C ATOM 419 CE2 TYR A 32 3.977 1.289 2.943 1.00 0.00 C ATOM 420 CZ TYR A 32 3.190 1.445 4.058 1.00 0.00 C ATOM 421 OH TYR A 32 2.998 0.387 4.914 1.00 0.00 O ATOM 0 H TYR A 32 3.262 6.462 -0.643 1.00 0.00 H new ATOM 0 HA TYR A 32 3.344 3.550 -0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.802 4.858 1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.384 5.649 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.273 4.655 3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.770 2.221 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.955 2.766 5.195 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.455 0.341 2.743 1.00 0.00 H new ATOM 0 HH TYR A 32 3.499 -0.391 4.590 1.00 0.00 H new ATOM 431 N SER A 33 0.963 3.273 -0.106 1.00 0.00 N ATOM 432 CA SER A 33 -0.423 2.999 0.145 1.00 0.00 C ATOM 433 C SER A 33 -0.477 1.742 0.964 1.00 0.00 C ATOM 434 O SER A 33 0.197 0.776 0.630 1.00 0.00 O ATOM 435 CB SER A 33 -1.169 2.828 -1.172 1.00 0.00 C ATOM 436 OG SER A 33 -0.894 3.915 -2.035 1.00 0.00 O ATOM 0 H SER A 33 1.462 2.525 -0.587 1.00 0.00 H new ATOM 0 HA SER A 33 -0.900 3.820 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.872 1.893 -1.647 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.241 2.765 -0.985 1.00 0.00 H new ATOM 0 HG SER A 33 -1.066 3.648 -2.962 1.00 0.00 H new ATOM 442 N GLN A 34 -1.236 1.747 2.012 1.00 0.00 N ATOM 443 CA GLN A 34 -1.272 0.637 2.928 1.00 0.00 C ATOM 444 C GLN A 34 -2.672 0.081 3.022 1.00 0.00 C ATOM 445 O GLN A 34 -3.642 0.834 3.054 1.00 0.00 O ATOM 446 CB GLN A 34 -0.741 1.090 4.293 1.00 0.00 C ATOM 447 CG GLN A 34 -0.901 0.091 5.421 1.00 0.00 C ATOM 448 CD GLN A 34 -0.200 0.536 6.687 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.762 1.264 7.501 1.00 0.00 O ATOM 450 NE2 GLN A 34 0.987 0.024 6.912 1.00 0.00 N ATOM 0 H GLN A 34 -1.853 2.520 2.264 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.632 -0.167 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.318 1.329 4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.250 2.012 4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.961 -0.054 5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.503 -0.874 5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.424 -0.577 6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.473 0.227 7.786 1.00 0.00 H new ATOM 459 N CYS A 35 -2.785 -1.220 3.009 1.00 0.00 N ATOM 460 CA CYS A 35 -4.076 -1.825 3.099 1.00 0.00 C ATOM 461 C CYS A 35 -4.495 -1.920 4.548 1.00 0.00 C ATOM 462 O CYS A 35 -3.792 -2.516 5.376 1.00 0.00 O ATOM 463 CB CYS A 35 -4.110 -3.196 2.451 1.00 0.00 C ATOM 464 SG CYS A 35 -5.778 -3.805 2.209 1.00 0.00 S ATOM 0 H CYS A 35 -2.004 -1.872 2.938 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.778 -1.194 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.601 -3.151 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.557 -3.901 3.072 1.00 0.00 H new ATOM 469 N LEU A 36 -5.603 -1.329 4.849 1.00 0.00 N ATOM 470 CA LEU A 36 -6.137 -1.281 6.165 1.00 0.00 C ATOM 471 C LEU A 36 -7.542 -1.822 6.125 1.00 0.00 C ATOM 472 O LEU A 36 -7.785 -2.877 6.701 1.00 0.00 O ATOM 473 CB LEU A 36 -6.094 0.152 6.699 1.00 0.00 C ATOM 474 CG LEU A 36 -4.692 0.764 6.813 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.766 2.225 7.199 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.858 -0.006 7.824 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.393 -1.241 5.416 1.00 0.00 O ATOM 0 H LEU A 36 -6.181 -0.849 4.159 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.542 -1.892 6.844 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.697 0.784 6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.562 0.170 7.683 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.214 0.695 5.836 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.758 2.633 7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.325 2.774 6.441 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.268 2.322 8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.866 0.441 7.893 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.342 0.033 8.800 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.767 -1.044 7.505 1.00 0.00 H new