USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 235 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 30:sc= -2.71! USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -3.01! C(o=-6.7!,f=-5.7!) USER MOD Set 2.1: A 4 HIS :FLIP no HD1:sc= -6.73! C(o=-8.3!,f=-6.7!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.248 K(o=0.51,f=-1.1!) USER MOD Set 3.2: A 13 TYR OH : rot 109:sc= 0.762 USER MOD Single : A 1 THR N :NH3+ -124:sc= 0.872 (180deg=0.0088) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.212 USER MOD Single : A 3 SER OG : rot 180:sc= 0.057 USER MOD Single : A 7 GLN : amide:sc= 0.148 K(o=0.15,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0512 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 50:sc= 0.832 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.707 F(o=-1.6,f=-0.71) USER MOD Single : A 29 ASN :FLIP amide:sc= -5.17! C(o=-6.7!,f=-5.2!) 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 1 N THR A 1 -7.768 7.197 1.750 1.00 0.00 N ATOM 2 CA THR A 1 -7.499 5.732 1.716 1.00 0.00 C ATOM 3 C THR A 1 -6.988 5.332 0.332 1.00 0.00 C ATOM 4 O THR A 1 -7.176 6.043 -0.635 1.00 0.00 O ATOM 5 CB THR A 1 -8.768 4.945 2.023 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.797 5.922 2.106 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.703 4.301 3.402 1.00 0.00 C ATOM 0 H1 THR A 1 -7.226 7.632 2.524 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.483 7.623 0.845 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.783 7.360 1.904 1.00 0.00 H new ATOM 0 HA THR A 1 -6.747 5.504 2.471 1.00 0.00 H new ATOM 0 HB THR A 1 -8.918 4.172 1.269 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.651 5.482 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.623 3.748 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.854 3.619 3.445 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.585 5.075 4.160 1.00 0.00 H new ATOM 17 N GLN A 2 -6.353 4.196 0.273 1.00 0.00 N ATOM 18 CA GLN A 2 -5.816 3.714 -1.032 1.00 0.00 C ATOM 19 C GLN A 2 -6.783 2.694 -1.649 1.00 0.00 C ATOM 20 O GLN A 2 -7.508 2.026 -0.944 1.00 0.00 O ATOM 21 CB GLN A 2 -4.457 3.047 -0.783 1.00 0.00 C ATOM 22 CG GLN A 2 -3.451 3.522 -1.836 1.00 0.00 C ATOM 23 CD GLN A 2 -3.129 4.999 -1.616 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.386 5.554 -0.568 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.566 5.672 -2.584 1.00 0.00 N ATOM 0 H GLN A 2 -6.182 3.581 1.068 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.703 4.553 -1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.097 3.294 0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.559 1.963 -0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.539 2.929 -1.774 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.860 3.375 -2.835 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.348 5.210 -3.467 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.344 6.659 -2.457 1.00 0.00 H new ATOM 34 N SER A 3 -6.769 2.591 -2.951 1.00 0.00 N ATOM 35 CA SER A 3 -7.692 1.621 -3.615 1.00 0.00 C ATOM 36 C SER A 3 -6.989 0.285 -3.859 1.00 0.00 C ATOM 37 O SER A 3 -5.828 0.125 -3.543 1.00 0.00 O ATOM 38 CB SER A 3 -8.148 2.197 -4.947 1.00 0.00 C ATOM 39 OG SER A 3 -7.581 3.498 -4.978 1.00 0.00 O ATOM 0 H SER A 3 -6.168 3.127 -3.577 1.00 0.00 H new ATOM 0 HA SER A 3 -8.549 1.451 -2.963 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.799 1.591 -5.783 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.235 2.235 -5.013 1.00 0.00 H new ATOM 0 HG SER A 3 -7.828 3.943 -5.815 1.00 0.00 H new ATOM 45 N HIS A 4 -7.712 -0.647 -4.420 1.00 0.00 N ATOM 46 CA HIS A 4 -7.105 -1.981 -4.685 1.00 0.00 C ATOM 47 C HIS A 4 -5.832 -1.788 -5.532 1.00 0.00 C ATOM 48 O HIS A 4 -5.773 -0.901 -6.355 1.00 0.00 O ATOM 49 CB HIS A 4 -8.139 -2.841 -5.436 1.00 0.00 C ATOM 50 CG HIS A 4 -7.665 -4.301 -5.546 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.672 -4.978 -4.858 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.190 -5.162 -6.292 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.661 -6.274 -5.249 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.642 -6.297 -6.144 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.686 -0.544 -4.703 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.832 -2.481 -3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.096 -2.804 -4.915 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.303 -2.432 -6.433 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.004 -4.963 -6.973 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.021 -7.079 -4.919 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.924 -7.134 -6.655 1.00 0.00 H new ATOM 62 N TYR A 5 -4.839 -2.615 -5.302 1.00 0.00 N ATOM 63 CA TYR A 5 -3.553 -2.470 -6.055 1.00 0.00 C ATOM 64 C TYR A 5 -2.962 -1.096 -5.764 1.00 0.00 C ATOM 65 O TYR A 5 -2.272 -0.526 -6.585 1.00 0.00 O ATOM 66 CB TYR A 5 -3.781 -2.600 -7.569 1.00 0.00 C ATOM 67 CG TYR A 5 -4.566 -3.862 -7.891 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.964 -5.089 -7.774 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.877 -3.792 -8.310 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.659 -6.241 -8.069 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.577 -4.942 -8.607 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.971 -6.179 -8.489 1.00 0.00 C ATOM 73 OH TYR A 5 -6.664 -7.333 -8.796 1.00 0.00 O ATOM 0 H TYR A 5 -4.864 -3.381 -4.628 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.874 -3.260 -5.735 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.321 -1.727 -7.936 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.821 -2.622 -8.085 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.936 -5.152 -7.448 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.359 -2.830 -8.406 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.173 -7.200 -7.971 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.604 -4.876 -8.934 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.575 -7.103 -9.073 1.00 0.00 H new ATOM 83 N GLY A 6 -3.248 -0.598 -4.591 1.00 0.00 N ATOM 84 CA GLY A 6 -2.742 0.740 -4.214 1.00 0.00 C ATOM 85 C GLY A 6 -1.467 0.649 -3.366 1.00 0.00 C ATOM 86 O GLY A 6 -1.220 -0.341 -2.706 1.00 0.00 O ATOM 0 H GLY A 6 -3.812 -1.066 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.539 1.319 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.511 1.276 -3.658 1.00 0.00 H new ATOM 90 N GLN A 7 -0.685 1.693 -3.409 1.00 0.00 N ATOM 91 CA GLN A 7 0.570 1.706 -2.611 1.00 0.00 C ATOM 92 C GLN A 7 0.311 2.279 -1.228 1.00 0.00 C ATOM 93 O GLN A 7 0.162 3.475 -1.071 1.00 0.00 O ATOM 94 CB GLN A 7 1.599 2.580 -3.304 1.00 0.00 C ATOM 95 CG GLN A 7 2.942 2.345 -2.626 1.00 0.00 C ATOM 96 CD GLN A 7 4.022 3.139 -3.335 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.806 3.727 -4.376 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.199 3.175 -2.802 1.00 0.00 N ATOM 0 H GLN A 7 -0.861 2.533 -3.960 1.00 0.00 H new ATOM 0 HA GLN A 7 0.934 0.683 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.658 2.333 -4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.316 3.630 -3.236 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.888 2.642 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.188 1.283 -2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.378 2.681 -1.928 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.948 3.698 -3.255 1.00 0.00 H new ATOM 107 N CYS A 8 0.260 1.431 -0.250 1.00 0.00 N ATOM 108 CA CYS A 8 0.023 1.929 1.105 1.00 0.00 C ATOM 109 C CYS A 8 1.343 2.244 1.784 1.00 0.00 C ATOM 110 O CYS A 8 1.388 3.019 2.711 1.00 0.00 O ATOM 111 CB CYS A 8 -0.664 0.846 1.905 1.00 0.00 C ATOM 112 SG CYS A 8 -0.180 -0.860 1.560 1.00 0.00 S ATOM 0 H CYS A 8 0.373 0.421 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.589 2.829 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.486 1.041 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.738 0.933 1.741 1.00 0.00 H new ATOM 117 N GLY A 9 2.402 1.634 1.316 1.00 0.00 N ATOM 118 CA GLY A 9 3.710 1.894 1.971 1.00 0.00 C ATOM 119 C GLY A 9 4.882 1.787 0.992 1.00 0.00 C ATOM 120 O GLY A 9 4.697 1.643 -0.203 1.00 0.00 O ATOM 0 H GLY A 9 2.416 0.985 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.700 2.890 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.854 1.184 2.785 1.00 0.00 H new ATOM 124 N GLY A 10 6.066 1.857 1.540 1.00 0.00 N ATOM 125 CA GLY A 10 7.282 1.786 0.707 1.00 0.00 C ATOM 126 C GLY A 10 8.156 3.018 0.965 1.00 0.00 C ATOM 127 O GLY A 10 7.660 4.120 1.043 1.00 0.00 O ATOM 0 H GLY A 10 6.235 1.961 2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.839 0.878 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.010 1.735 -0.347 1.00 0.00 H new ATOM 131 N ILE A 11 9.430 2.817 1.094 1.00 0.00 N ATOM 132 CA ILE A 11 10.306 3.985 1.358 1.00 0.00 C ATOM 133 C ILE A 11 9.988 5.123 0.391 1.00 0.00 C ATOM 134 O ILE A 11 9.707 4.903 -0.769 1.00 0.00 O ATOM 135 CB ILE A 11 11.768 3.567 1.204 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.184 2.797 2.465 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.642 4.826 1.048 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.600 2.251 2.299 1.00 0.00 C ATOM 0 H ILE A 11 9.898 1.913 1.030 1.00 0.00 H new ATOM 0 HA ILE A 11 10.130 4.337 2.375 1.00 0.00 H new ATOM 0 HB ILE A 11 11.895 2.936 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.138 3.453 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.488 1.978 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.686 4.533 0.938 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.326 5.381 0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.533 5.456 1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.888 1.706 3.198 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.633 1.579 1.441 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.292 3.078 2.139 1.00 0.00 H new ATOM 150 N GLY A 12 10.042 6.315 0.903 1.00 0.00 N ATOM 151 CA GLY A 12 9.759 7.502 0.050 1.00 0.00 C ATOM 152 C GLY A 12 8.254 7.670 -0.265 1.00 0.00 C ATOM 153 O GLY A 12 7.879 8.562 -0.997 1.00 0.00 O ATOM 0 H GLY A 12 10.270 6.522 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.123 8.399 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.313 7.412 -0.884 1.00 0.00 H new ATOM 157 N TYR A 13 7.428 6.817 0.291 1.00 0.00 N ATOM 158 CA TYR A 13 5.954 6.943 0.019 1.00 0.00 C ATOM 159 C TYR A 13 5.265 7.737 1.140 1.00 0.00 C ATOM 160 O TYR A 13 4.976 7.202 2.196 1.00 0.00 O ATOM 161 CB TYR A 13 5.336 5.547 -0.056 1.00 0.00 C ATOM 162 CG TYR A 13 3.825 5.670 -0.242 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.294 6.037 -1.463 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.966 5.413 0.810 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.929 6.144 -1.628 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.608 5.521 0.644 1.00 0.00 C ATOM 167 CZ TYR A 13 1.076 5.886 -0.575 1.00 0.00 C ATOM 168 OH TYR A 13 -0.289 5.994 -0.737 1.00 0.00 O ATOM 0 H TYR A 13 7.699 6.053 0.910 1.00 0.00 H new ATOM 0 HA TYR A 13 5.814 7.470 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.771 4.989 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.557 4.990 0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.952 6.242 -2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.367 5.125 1.771 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.525 6.432 -2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.950 5.318 1.476 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.692 5.101 -0.718 1.00 0.00 H new ATOM 178 N SER A 14 5.008 8.997 0.886 1.00 0.00 N ATOM 179 CA SER A 14 4.348 9.839 1.931 1.00 0.00 C ATOM 180 C SER A 14 2.834 9.935 1.694 1.00 0.00 C ATOM 181 O SER A 14 2.253 10.992 1.856 1.00 0.00 O ATOM 182 CB SER A 14 4.951 11.242 1.887 1.00 0.00 C ATOM 183 OG SER A 14 4.460 11.795 0.677 1.00 0.00 O ATOM 0 H SER A 14 5.224 9.474 0.011 1.00 0.00 H new ATOM 0 HA SER A 14 4.514 9.378 2.905 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.644 11.834 2.749 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.040 11.208 1.896 1.00 0.00 H new ATOM 0 HG SER A 14 4.803 12.707 0.571 1.00 0.00 H new ATOM 189 N GLY A 15 2.235 8.829 1.317 1.00 0.00 N ATOM 190 CA GLY A 15 0.762 8.819 1.078 1.00 0.00 C ATOM 191 C GLY A 15 0.055 7.985 2.160 1.00 0.00 C ATOM 192 O GLY A 15 0.696 7.296 2.931 1.00 0.00 O ATOM 0 H GLY A 15 2.705 7.936 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.378 9.839 1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.549 8.405 0.092 1.00 0.00 H new ATOM 196 N PRO A 16 -1.258 8.061 2.190 1.00 0.00 N ATOM 197 CA PRO A 16 -2.034 7.308 3.162 1.00 0.00 C ATOM 198 C PRO A 16 -1.619 5.851 3.136 1.00 0.00 C ATOM 199 O PRO A 16 -1.246 5.333 2.110 1.00 0.00 O ATOM 200 CB PRO A 16 -3.490 7.460 2.729 1.00 0.00 C ATOM 201 CG PRO A 16 -3.508 8.466 1.551 1.00 0.00 C ATOM 202 CD PRO A 16 -2.045 8.860 1.253 1.00 0.00 C ATOM 0 HA PRO A 16 -1.881 7.669 4.179 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.904 6.499 2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.102 7.822 3.555 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.971 8.018 0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.097 9.346 1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.776 8.640 0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.881 9.927 1.405 1.00 0.00 H new ATOM 210 N THR A 17 -1.731 5.222 4.254 1.00 0.00 N ATOM 211 CA THR A 17 -1.284 3.797 4.348 1.00 0.00 C ATOM 212 C THR A 17 -2.455 2.832 4.546 1.00 0.00 C ATOM 213 O THR A 17 -2.291 1.632 4.421 1.00 0.00 O ATOM 214 CB THR A 17 -0.310 3.687 5.525 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.059 4.122 6.658 1.00 0.00 O ATOM 216 CG2 THR A 17 0.842 4.690 5.390 1.00 0.00 C ATOM 0 H THR A 17 -2.110 5.619 5.114 1.00 0.00 H new ATOM 0 HA THR A 17 -0.803 3.517 3.411 1.00 0.00 H new ATOM 0 HB THR A 17 0.092 2.676 5.586 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.496 4.077 7.459 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.516 4.587 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.389 4.494 4.468 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.441 5.703 5.365 1.00 0.00 H new ATOM 224 N VAL A 18 -3.607 3.353 4.847 1.00 0.00 N ATOM 225 CA VAL A 18 -4.780 2.447 5.030 1.00 0.00 C ATOM 226 C VAL A 18 -5.383 2.100 3.662 1.00 0.00 C ATOM 227 O VAL A 18 -5.705 2.978 2.889 1.00 0.00 O ATOM 228 CB VAL A 18 -5.833 3.153 5.888 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.964 2.173 6.215 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.189 3.625 7.195 1.00 0.00 C ATOM 0 H VAL A 18 -3.791 4.348 4.973 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.458 1.530 5.524 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.232 4.008 5.342 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.715 2.674 6.826 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.423 1.825 5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.560 1.321 6.763 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.937 4.128 7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.794 2.766 7.737 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.377 4.317 6.971 1.00 0.00 H new ATOM 240 N CYS A 19 -5.514 0.824 3.384 1.00 0.00 N ATOM 241 CA CYS A 19 -6.102 0.426 2.073 1.00 0.00 C ATOM 242 C CYS A 19 -7.628 0.525 2.130 1.00 0.00 C ATOM 243 O CYS A 19 -8.210 0.538 3.197 1.00 0.00 O ATOM 244 CB CYS A 19 -5.711 -1.003 1.745 1.00 0.00 C ATOM 245 SG CYS A 19 -4.002 -1.522 2.064 1.00 0.00 S ATOM 0 H CYS A 19 -5.244 0.056 3.998 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.722 1.097 1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.370 -1.665 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.917 -1.170 0.688 1.00 0.00 H new ATOM 250 N ALA A 20 -8.248 0.594 0.983 1.00 0.00 N ATOM 251 CA ALA A 20 -9.734 0.694 0.961 1.00 0.00 C ATOM 252 C ALA A 20 -10.365 -0.550 1.594 1.00 0.00 C ATOM 253 O ALA A 20 -9.682 -1.494 1.942 1.00 0.00 O ATOM 254 CB ALA A 20 -10.208 0.821 -0.489 1.00 0.00 C ATOM 0 H ALA A 20 -7.795 0.586 0.069 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.038 1.571 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.295 0.895 -0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.775 1.715 -0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.892 -0.056 -1.053 1.00 0.00 H new ATOM 260 N SER A 21 -11.661 -0.523 1.718 1.00 0.00 N ATOM 261 CA SER A 21 -12.368 -1.680 2.333 1.00 0.00 C ATOM 262 C SER A 21 -12.178 -2.952 1.502 1.00 0.00 C ATOM 263 O SER A 21 -12.109 -2.903 0.291 1.00 0.00 O ATOM 264 CB SER A 21 -13.859 -1.352 2.391 1.00 0.00 C ATOM 265 OG SER A 21 -13.934 -0.201 3.219 1.00 0.00 O ATOM 0 H SER A 21 -12.260 0.247 1.421 1.00 0.00 H new ATOM 0 HA SER A 21 -11.959 -1.855 3.328 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.262 -1.154 1.398 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.432 -2.180 2.808 1.00 0.00 H new ATOM 0 HG SER A 21 -14.869 0.078 3.307 1.00 0.00 H new ATOM 271 N GLY A 22 -12.087 -4.065 2.181 1.00 0.00 N ATOM 272 CA GLY A 22 -11.931 -5.353 1.462 1.00 0.00 C ATOM 273 C GLY A 22 -10.463 -5.668 1.135 1.00 0.00 C ATOM 274 O GLY A 22 -10.148 -6.775 0.749 1.00 0.00 O ATOM 0 H GLY A 22 -12.114 -4.133 3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.346 -6.157 2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.508 -5.322 0.538 1.00 0.00 H new ATOM 278 N THR A 23 -9.601 -4.690 1.292 1.00 0.00 N ATOM 279 CA THR A 23 -8.155 -4.929 0.983 1.00 0.00 C ATOM 280 C THR A 23 -7.280 -4.696 2.196 1.00 0.00 C ATOM 281 O THR A 23 -7.700 -4.129 3.186 1.00 0.00 O ATOM 282 CB THR A 23 -7.716 -3.965 -0.126 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.509 -2.799 0.074 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.097 -4.475 -1.514 1.00 0.00 C ATOM 0 H THR A 23 -9.832 -3.751 1.616 1.00 0.00 H new ATOM 0 HA THR A 23 -8.044 -5.967 0.670 1.00 0.00 H new ATOM 0 HB THR A 23 -6.636 -3.823 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.454 -2.523 1.013 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.766 -3.760 -2.268 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.618 -5.438 -1.692 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.179 -4.592 -1.574 1.00 0.00 H new ATOM 292 N THR A 24 -6.069 -5.146 2.078 1.00 0.00 N ATOM 293 CA THR A 24 -5.102 -4.978 3.197 1.00 0.00 C ATOM 294 C THR A 24 -3.736 -4.607 2.643 1.00 0.00 C ATOM 295 O THR A 24 -3.439 -4.875 1.497 1.00 0.00 O ATOM 296 CB THR A 24 -4.982 -6.283 3.977 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.561 -7.272 3.133 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.845 -6.264 5.235 1.00 0.00 C ATOM 0 H THR A 24 -5.703 -5.624 1.255 1.00 0.00 H new ATOM 0 HA THR A 24 -5.460 -4.188 3.857 1.00 0.00 H new ATOM 0 HB THR A 24 -3.942 -6.454 4.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.516 -8.146 3.575 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.735 -7.210 5.766 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.528 -5.446 5.881 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.890 -6.123 4.958 1.00 0.00 H new ATOM 306 N CYS A 25 -2.930 -4.019 3.474 1.00 0.00 N ATOM 307 CA CYS A 25 -1.580 -3.600 3.012 1.00 0.00 C ATOM 308 C CYS A 25 -0.598 -4.765 3.045 1.00 0.00 C ATOM 309 O CYS A 25 -0.514 -5.480 4.025 1.00 0.00 O ATOM 310 CB CYS A 25 -1.071 -2.493 3.927 1.00 0.00 C ATOM 311 SG CYS A 25 0.377 -1.572 3.366 1.00 0.00 S ATOM 0 H CYS A 25 -3.144 -3.810 4.449 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.658 -3.248 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.883 -1.784 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.838 -2.934 4.896 1.00 0.00 H new ATOM 316 N GLN A 26 0.125 -4.930 1.962 1.00 0.00 N ATOM 317 CA GLN A 26 1.125 -6.032 1.893 1.00 0.00 C ATOM 318 C GLN A 26 2.488 -5.479 1.483 1.00 0.00 C ATOM 319 O GLN A 26 2.639 -4.915 0.412 1.00 0.00 O ATOM 320 CB GLN A 26 0.674 -7.057 0.844 1.00 0.00 C ATOM 321 CG GLN A 26 -0.637 -7.707 1.287 1.00 0.00 C ATOM 322 CD GLN A 26 -0.768 -9.074 0.618 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.857 -9.356 -0.037 1.00 0.00 O flip ATOM 324 NE2 GLN A 26 0.121 -9.898 0.685 1.00 0.00 N flip ATOM 0 H GLN A 26 0.063 -4.348 1.127 1.00 0.00 H new ATOM 0 HA GLN A 26 1.204 -6.502 2.873 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.541 -6.569 -0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.442 -7.819 0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.655 -7.816 2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.481 -7.073 1.016 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.977 -9.684 1.196 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.012 -10.804 0.230 1.00 0.00 H new ATOM 333 N VAL A 27 3.454 -5.648 2.341 1.00 0.00 N ATOM 334 CA VAL A 27 4.814 -5.149 2.010 1.00 0.00 C ATOM 335 C VAL A 27 5.331 -5.861 0.763 1.00 0.00 C ATOM 336 O VAL A 27 5.422 -7.073 0.735 1.00 0.00 O ATOM 337 CB VAL A 27 5.749 -5.439 3.189 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.178 -5.042 2.815 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.298 -4.618 4.399 1.00 0.00 C ATOM 0 H VAL A 27 3.362 -6.105 3.248 1.00 0.00 H new ATOM 0 HA VAL A 27 4.778 -4.076 1.821 1.00 0.00 H new ATOM 0 HB VAL A 27 5.717 -6.502 3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.844 -5.248 3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.500 -5.616 1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.210 -3.978 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.959 -4.819 5.242 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.336 -3.557 4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.277 -4.892 4.665 1.00 0.00 H new ATOM 349 N LEU A 28 5.663 -5.100 -0.246 1.00 0.00 N ATOM 350 CA LEU A 28 6.161 -5.739 -1.490 1.00 0.00 C ATOM 351 C LEU A 28 7.697 -5.771 -1.385 1.00 0.00 C ATOM 352 O LEU A 28 8.326 -6.799 -1.532 1.00 0.00 O ATOM 353 CB LEU A 28 5.744 -4.863 -2.700 1.00 0.00 C ATOM 354 CG LEU A 28 5.524 -5.711 -3.990 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.533 -6.813 -4.120 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.131 -6.309 -3.956 1.00 0.00 C ATOM 0 H LEU A 28 5.611 -4.081 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 28 5.756 -6.743 -1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.827 -4.326 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.513 -4.113 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 28 5.642 -5.051 -4.850 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.340 -7.377 -5.033 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.535 -6.386 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.458 -7.478 -3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.968 -6.904 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.029 -6.945 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.392 -5.509 -3.912 1.00 0.00 H new ATOM 368 N ASN A 29 8.250 -4.609 -1.131 1.00 0.00 N ATOM 369 CA ASN A 29 9.733 -4.476 -0.971 1.00 0.00 C ATOM 370 C ASN A 29 10.002 -3.237 -0.074 1.00 0.00 C ATOM 371 O ASN A 29 9.073 -2.538 0.277 1.00 0.00 O ATOM 372 CB ASN A 29 10.382 -4.279 -2.351 1.00 0.00 C ATOM 373 CG ASN A 29 9.572 -5.015 -3.420 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.622 -4.385 -4.057 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.802 -6.177 -3.689 1.00 0.00 N flip ATOM 0 H ASN A 29 7.731 -3.737 -1.027 1.00 0.00 H new ATOM 0 HA ASN A 29 10.155 -5.371 -0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.434 -3.217 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.406 -4.653 -2.337 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.542 -6.678 -3.197 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.255 -6.652 -4.407 1.00 0.00 H new ATOM 382 N PRO A 30 11.258 -2.974 0.294 1.00 0.00 N ATOM 383 CA PRO A 30 11.558 -1.818 1.147 1.00 0.00 C ATOM 384 C PRO A 30 11.419 -0.513 0.359 1.00 0.00 C ATOM 385 O PRO A 30 12.001 0.497 0.709 1.00 0.00 O ATOM 386 CB PRO A 30 13.028 -2.006 1.566 1.00 0.00 C ATOM 387 CG PRO A 30 13.502 -3.363 0.967 1.00 0.00 C ATOM 388 CD PRO A 30 12.436 -3.788 -0.056 1.00 0.00 C ATOM 0 HA PRO A 30 10.878 -1.759 1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.643 -1.185 1.196 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.122 -2.010 2.652 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.476 -3.257 0.490 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.610 -4.115 1.749 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.764 -3.596 -1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.219 -4.854 0.014 1.00 0.00 H new ATOM 396 N TYR A 31 10.648 -0.567 -0.690 1.00 0.00 N ATOM 397 CA TYR A 31 10.449 0.639 -1.520 1.00 0.00 C ATOM 398 C TYR A 31 9.075 0.598 -2.170 1.00 0.00 C ATOM 399 O TYR A 31 8.787 1.364 -3.066 1.00 0.00 O ATOM 400 CB TYR A 31 11.514 0.650 -2.614 1.00 0.00 C ATOM 401 CG TYR A 31 12.890 0.879 -1.985 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.376 2.159 -1.810 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.664 -0.191 -1.586 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.616 2.365 -1.245 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.905 0.015 -1.020 1.00 0.00 C ATOM 406 CZ TYR A 31 15.390 1.295 -0.845 1.00 0.00 C ATOM 407 OH TYR A 31 16.631 1.503 -0.279 1.00 0.00 O ATOM 0 H TYR A 31 10.148 -1.399 -1.004 1.00 0.00 H new ATOM 0 HA TYR A 31 10.525 1.531 -0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.503 -0.295 -3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.298 1.435 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.780 3.005 -2.118 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.296 -1.198 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.985 3.372 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.501 -0.831 -0.712 1.00 0.00 H new ATOM 0 HH TYR A 31 17.038 0.640 -0.056 1.00 0.00 H new ATOM 417 N TYR A 32 8.246 -0.294 -1.698 1.00 0.00 N ATOM 418 CA TYR A 32 6.893 -0.416 -2.296 1.00 0.00 C ATOM 419 C TYR A 32 6.041 -1.408 -1.512 1.00 0.00 C ATOM 420 O TYR A 32 6.457 -2.517 -1.267 1.00 0.00 O ATOM 421 CB TYR A 32 7.060 -0.949 -3.729 1.00 0.00 C ATOM 422 CG TYR A 32 5.702 -1.084 -4.428 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.862 0.001 -4.575 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.305 -2.301 -4.924 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.645 -0.140 -5.210 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.090 -2.444 -5.552 1.00 0.00 C ATOM 427 CZ TYR A 32 3.250 -1.364 -5.700 1.00 0.00 C ATOM 428 OH TYR A 32 2.030 -1.506 -6.333 1.00 0.00 O ATOM 0 H TYR A 32 8.448 -0.936 -0.932 1.00 0.00 H new ATOM 0 HA TYR A 32 6.402 0.557 -2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.701 -0.276 -4.299 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.558 -1.918 -3.704 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.159 0.966 -4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.955 -3.157 -4.820 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.997 0.717 -5.323 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.793 -3.410 -5.932 1.00 0.00 H new ATOM 0 HH TYR A 32 1.790 -0.664 -6.773 1.00 0.00 H new ATOM 438 N SER A 33 4.882 -0.976 -1.104 1.00 0.00 N ATOM 439 CA SER A 33 3.961 -1.900 -0.388 1.00 0.00 C ATOM 440 C SER A 33 2.610 -1.836 -1.060 1.00 0.00 C ATOM 441 O SER A 33 1.922 -0.824 -0.994 1.00 0.00 O ATOM 442 CB SER A 33 3.815 -1.512 1.059 1.00 0.00 C ATOM 443 OG SER A 33 5.142 -1.518 1.565 1.00 0.00 O ATOM 0 H SER A 33 4.533 -0.026 -1.235 1.00 0.00 H new ATOM 0 HA SER A 33 4.370 -2.910 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.356 -0.529 1.162 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.182 -2.218 1.597 1.00 0.00 H new ATOM 0 HG SER A 33 5.132 -1.271 2.513 1.00 0.00 H new ATOM 449 N GLN A 34 2.258 -2.928 -1.671 1.00 0.00 N ATOM 450 CA GLN A 34 0.970 -2.978 -2.437 1.00 0.00 C ATOM 451 C GLN A 34 -0.215 -3.436 -1.571 1.00 0.00 C ATOM 452 O GLN A 34 -0.052 -4.200 -0.641 1.00 0.00 O ATOM 453 CB GLN A 34 1.178 -3.963 -3.591 1.00 0.00 C ATOM 454 CG GLN A 34 -0.013 -3.924 -4.541 1.00 0.00 C ATOM 455 CD GLN A 34 0.486 -3.628 -5.957 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.194 -2.818 -6.711 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 1.505 -4.137 -6.387 1.00 0.00 N flip ATOM 0 H GLN A 34 2.801 -3.792 -1.678 1.00 0.00 H new ATOM 0 HA GLN A 34 0.723 -1.977 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.091 -3.713 -4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.306 -4.972 -3.198 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.542 -4.877 -4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.722 -3.159 -4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.044 -4.774 -5.800 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.820 -3.926 -7.334 1.00 0.00 H new ATOM 466 N CYS A 35 -1.397 -2.946 -1.911 1.00 0.00 N ATOM 467 CA CYS A 35 -2.625 -3.337 -1.136 1.00 0.00 C ATOM 468 C CYS A 35 -3.471 -4.321 -1.940 1.00 0.00 C ATOM 469 O CYS A 35 -4.079 -3.940 -2.919 1.00 0.00 O ATOM 470 CB CYS A 35 -3.484 -2.094 -0.882 1.00 0.00 C ATOM 471 SG CYS A 35 -2.968 -0.954 0.415 1.00 0.00 S ATOM 0 H CYS A 35 -1.559 -2.300 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.306 -3.793 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.542 -1.533 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.494 -2.429 -0.648 1.00 0.00 H new ATOM 476 N LEU A 36 -3.523 -5.559 -1.494 1.00 0.00 N ATOM 477 CA LEU A 36 -4.325 -6.581 -2.245 1.00 0.00 C ATOM 478 C LEU A 36 -5.460 -7.102 -1.362 1.00 0.00 C ATOM 479 O LEU A 36 -6.306 -7.787 -1.914 1.00 0.00 O ATOM 480 CB LEU A 36 -3.445 -7.759 -2.663 1.00 0.00 C ATOM 481 CG LEU A 36 -2.269 -7.303 -3.572 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.741 -6.311 -4.667 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.139 -6.678 -2.721 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.419 -6.785 -0.185 1.00 0.00 O ATOM 0 H LEU A 36 -3.052 -5.900 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.733 -6.104 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.049 -8.251 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.050 -8.495 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.880 -8.187 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.891 -6.016 -5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.492 -6.791 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.172 -5.428 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.324 -6.364 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.526 -5.813 -2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.770 -7.415 -2.008 1.00 0.00 H new TER 496 LEU A 36