USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=14 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 157:sc= 0.242 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -0.27 F(o=-0.64,f=-0.028) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -8.77! C(o=-10!,f=-8.1!) USER MOD Set 2.2: A 5 TYR OH : rot 111:sc= 0.657 USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -1.59! C(o=-2.4!,f=-0.6!) USER MOD Set 3.2: A 13 TYR OH : rot 56:sc= 0.983 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.322 K(o=-0.32,f=-1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0077 USER MOD Single : A 23 THR OG1 : rot 67:sc= 0.765 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.105 K(o=-0.1,f=-2.2!) USER MOD Single : A 29 ASN : amide:sc= -2.95 K(o=-2.9,f=-3.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.469 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.772 4.359 0.148 1.00 0.00 N ATOM 18 CA GLN A 2 -6.093 3.839 -1.079 1.00 0.00 C ATOM 19 C GLN A 2 -7.058 2.970 -1.888 1.00 0.00 C ATOM 20 O GLN A 2 -8.212 2.834 -1.536 1.00 0.00 O ATOM 21 CB GLN A 2 -4.887 2.993 -0.663 1.00 0.00 C ATOM 22 CG GLN A 2 -3.685 3.362 -1.534 1.00 0.00 C ATOM 23 CD GLN A 2 -3.137 4.721 -1.097 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.476 5.442 -1.962 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.305 5.138 0.033 1.00 0.00 N flip ATOM 0 HA GLN A 2 -5.770 4.680 -1.692 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.655 3.163 0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.117 1.933 -0.771 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.911 2.600 -1.445 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.979 3.397 -2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.821 4.578 0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.930 6.048 0.302 1.00 0.00 H new ATOM 34 N SER A 3 -6.558 2.403 -2.958 1.00 0.00 N ATOM 35 CA SER A 3 -7.418 1.540 -3.814 1.00 0.00 C ATOM 36 C SER A 3 -6.756 0.177 -4.034 1.00 0.00 C ATOM 37 O SER A 3 -5.641 -0.047 -3.613 1.00 0.00 O ATOM 38 CB SER A 3 -7.607 2.225 -5.156 1.00 0.00 C ATOM 39 OG SER A 3 -6.791 3.384 -5.073 1.00 0.00 O ATOM 0 H SER A 3 -5.593 2.502 -3.272 1.00 0.00 H new ATOM 0 HA SER A 3 -8.379 1.388 -3.323 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.300 1.580 -5.979 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.652 2.485 -5.327 1.00 0.00 H new ATOM 0 HG SER A 3 -6.854 3.889 -5.910 1.00 0.00 H new ATOM 45 N HIS A 4 -7.465 -0.706 -4.683 1.00 0.00 N ATOM 46 CA HIS A 4 -6.895 -2.058 -4.945 1.00 0.00 C ATOM 47 C HIS A 4 -5.548 -1.891 -5.673 1.00 0.00 C ATOM 48 O HIS A 4 -5.444 -1.109 -6.591 1.00 0.00 O ATOM 49 CB HIS A 4 -7.889 -2.834 -5.825 1.00 0.00 C ATOM 50 CG HIS A 4 -7.479 -4.310 -5.938 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.463 -5.011 -5.314 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.096 -5.163 -6.615 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.534 -6.314 -5.673 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.583 -6.318 -6.482 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.408 -0.552 -5.041 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.730 -2.604 -4.016 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.891 -2.761 -5.401 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.930 -2.386 -6.818 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.770 -4.609 -4.683 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.954 -4.945 -7.233 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.900 -7.137 -5.377 1.00 0.00 H new ATOM 62 N TYR A 5 -4.551 -2.617 -5.225 1.00 0.00 N ATOM 63 CA TYR A 5 -3.184 -2.508 -5.841 1.00 0.00 C ATOM 64 C TYR A 5 -2.592 -1.149 -5.498 1.00 0.00 C ATOM 65 O TYR A 5 -1.464 -0.851 -5.833 1.00 0.00 O ATOM 66 CB TYR A 5 -3.230 -2.672 -7.367 1.00 0.00 C ATOM 67 CG TYR A 5 -4.023 -3.913 -7.734 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.472 -5.153 -7.540 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.289 -3.814 -8.265 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.173 -6.291 -7.867 1.00 0.00 C ATOM 71 CE2 TYR A 5 -5.997 -4.951 -8.597 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.442 -6.201 -8.400 1.00 0.00 C ATOM 73 OH TYR A 5 -6.144 -7.339 -8.730 1.00 0.00 O ATOM 0 H TYR A 5 -4.623 -3.284 -4.456 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.566 -3.310 -5.438 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.685 -1.792 -7.822 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.217 -2.748 -7.763 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.478 -5.238 -7.126 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.731 -2.841 -8.423 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.727 -7.261 -7.705 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.990 -4.863 -9.013 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.897 -7.449 -8.113 1.00 0.00 H new ATOM 83 N GLY A 6 -3.376 -0.356 -4.833 1.00 0.00 N ATOM 84 CA GLY A 6 -2.899 0.985 -4.443 1.00 0.00 C ATOM 85 C GLY A 6 -1.682 0.881 -3.520 1.00 0.00 C ATOM 86 O GLY A 6 -1.515 -0.094 -2.814 1.00 0.00 O ATOM 0 H GLY A 6 -4.328 -0.582 -4.544 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.638 1.556 -5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.698 1.528 -3.939 1.00 0.00 H new ATOM 90 N GLN A 7 -0.862 1.887 -3.548 1.00 0.00 N ATOM 91 CA GLN A 7 0.346 1.871 -2.686 1.00 0.00 C ATOM 92 C GLN A 7 0.015 2.373 -1.283 1.00 0.00 C ATOM 93 O GLN A 7 -0.285 3.535 -1.096 1.00 0.00 O ATOM 94 CB GLN A 7 1.389 2.794 -3.300 1.00 0.00 C ATOM 95 CG GLN A 7 2.605 2.841 -2.379 1.00 0.00 C ATOM 96 CD GLN A 7 3.785 3.448 -3.131 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.619 4.218 -4.057 1.00 0.00 O ATOM 98 NE2 GLN A 7 4.991 3.127 -2.765 1.00 0.00 N ATOM 0 H GLN A 7 -0.974 2.718 -4.129 1.00 0.00 H new ATOM 0 HA GLN A 7 0.719 0.849 -2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.677 2.434 -4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.977 3.794 -3.433 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.381 3.434 -1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.855 1.837 -2.037 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.133 2.481 -1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.794 3.521 -3.255 1.00 0.00 H new ATOM 107 N CYS A 8 0.071 1.494 -0.321 1.00 0.00 N ATOM 108 CA CYS A 8 -0.218 1.923 1.051 1.00 0.00 C ATOM 109 C CYS A 8 1.050 2.381 1.724 1.00 0.00 C ATOM 110 O CYS A 8 1.028 3.297 2.514 1.00 0.00 O ATOM 111 CB CYS A 8 -0.764 0.749 1.838 1.00 0.00 C ATOM 112 SG CYS A 8 -0.013 -0.869 1.557 1.00 0.00 S ATOM 0 H CYS A 8 0.304 0.508 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.942 2.738 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.670 0.983 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.829 0.667 1.623 1.00 0.00 H new ATOM 117 N GLY A 9 2.144 1.745 1.392 1.00 0.00 N ATOM 118 CA GLY A 9 3.411 2.140 2.046 1.00 0.00 C ATOM 119 C GLY A 9 4.618 1.943 1.139 1.00 0.00 C ATOM 120 O GLY A 9 4.505 1.933 -0.071 1.00 0.00 O ATOM 0 H GLY A 9 2.209 0.988 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.352 3.186 2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.545 1.555 2.956 1.00 0.00 H new ATOM 124 N GLY A 10 5.749 1.785 1.761 1.00 0.00 N ATOM 125 CA GLY A 10 6.998 1.619 0.996 1.00 0.00 C ATOM 126 C GLY A 10 7.854 2.877 1.151 1.00 0.00 C ATOM 127 O GLY A 10 7.337 3.955 1.372 1.00 0.00 O ATOM 0 H GLY A 10 5.856 1.764 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.544 0.746 1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.774 1.445 -0.056 1.00 0.00 H new ATOM 131 N ILE A 11 9.130 2.723 1.039 1.00 0.00 N ATOM 132 CA ILE A 11 10.014 3.904 1.195 1.00 0.00 C ATOM 133 C ILE A 11 9.702 4.963 0.137 1.00 0.00 C ATOM 134 O ILE A 11 9.330 4.648 -0.976 1.00 0.00 O ATOM 135 CB ILE A 11 11.462 3.444 1.063 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.666 2.240 1.981 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.404 4.572 1.492 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.150 1.904 2.033 1.00 0.00 C ATOM 0 H ILE A 11 9.603 1.840 0.848 1.00 0.00 H new ATOM 0 HA ILE A 11 9.848 4.353 2.174 1.00 0.00 H new ATOM 0 HB ILE A 11 11.677 3.176 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.295 2.462 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.099 1.385 1.613 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.438 4.239 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.243 5.442 0.856 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.203 4.839 2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.306 1.045 2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.505 1.666 1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.703 2.760 2.420 1.00 0.00 H new ATOM 150 N GLY A 12 9.864 6.197 0.516 1.00 0.00 N ATOM 151 CA GLY A 12 9.586 7.307 -0.436 1.00 0.00 C ATOM 152 C GLY A 12 8.079 7.616 -0.528 1.00 0.00 C ATOM 153 O GLY A 12 7.681 8.593 -1.132 1.00 0.00 O ATOM 0 H GLY A 12 10.177 6.486 1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.122 8.201 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.964 7.043 -1.424 1.00 0.00 H new ATOM 157 N TYR A 13 7.277 6.779 0.073 1.00 0.00 N ATOM 158 CA TYR A 13 5.800 7.010 0.020 1.00 0.00 C ATOM 159 C TYR A 13 5.367 8.022 1.087 1.00 0.00 C ATOM 160 O TYR A 13 5.545 7.793 2.266 1.00 0.00 O ATOM 161 CB TYR A 13 5.090 5.678 0.275 1.00 0.00 C ATOM 162 CG TYR A 13 3.593 5.830 -0.006 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.133 6.017 -1.295 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.678 5.779 1.027 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.782 6.149 -1.544 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.334 5.908 0.776 1.00 0.00 C ATOM 167 CZ TYR A 13 0.873 6.095 -0.509 1.00 0.00 C ATOM 168 OH TYR A 13 -0.479 6.216 -0.753 1.00 0.00 O ATOM 0 H TYR A 13 7.574 5.953 0.593 1.00 0.00 H new ATOM 0 HA TYR A 13 5.537 7.408 -0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.513 4.902 -0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.246 5.363 1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.836 6.060 -2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.022 5.636 2.041 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.435 6.296 -2.556 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.631 5.862 1.594 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.755 5.540 -1.407 1.00 0.00 H new ATOM 178 N SER A 14 4.802 9.121 0.641 1.00 0.00 N ATOM 179 CA SER A 14 4.340 10.169 1.605 1.00 0.00 C ATOM 180 C SER A 14 2.810 10.275 1.584 1.00 0.00 C ATOM 181 O SER A 14 2.264 11.328 1.322 1.00 0.00 O ATOM 182 CB SER A 14 4.944 11.518 1.200 1.00 0.00 C ATOM 183 OG SER A 14 4.769 11.570 -0.208 1.00 0.00 O ATOM 0 H SER A 14 4.642 9.335 -0.343 1.00 0.00 H new ATOM 0 HA SER A 14 4.661 9.897 2.610 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.437 12.346 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.997 11.581 1.473 1.00 0.00 H new ATOM 0 HG SER A 14 5.132 12.413 -0.552 1.00 0.00 H new ATOM 189 N GLY A 15 2.152 9.174 1.858 1.00 0.00 N ATOM 190 CA GLY A 15 0.664 9.186 1.858 1.00 0.00 C ATOM 191 C GLY A 15 0.102 8.236 2.936 1.00 0.00 C ATOM 192 O GLY A 15 0.845 7.609 3.665 1.00 0.00 O ATOM 0 H GLY A 15 2.582 8.276 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.305 10.199 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.295 8.887 0.877 1.00 0.00 H new ATOM 196 N PRO A 16 -1.217 8.160 3.011 1.00 0.00 N ATOM 197 CA PRO A 16 -1.887 7.290 3.982 1.00 0.00 C ATOM 198 C PRO A 16 -1.674 5.822 3.624 1.00 0.00 C ATOM 199 O PRO A 16 -1.441 5.494 2.483 1.00 0.00 O ATOM 200 CB PRO A 16 -3.374 7.635 3.874 1.00 0.00 C ATOM 201 CG PRO A 16 -3.536 8.589 2.662 1.00 0.00 C ATOM 202 CD PRO A 16 -2.122 8.933 2.151 1.00 0.00 C ATOM 0 HA PRO A 16 -1.497 7.439 4.989 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.969 6.733 3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.726 8.112 4.789 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.123 8.114 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.069 9.494 2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.002 8.659 1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.923 10.002 2.226 1.00 0.00 H new ATOM 210 N THR A 17 -1.800 4.972 4.600 1.00 0.00 N ATOM 211 CA THR A 17 -1.570 3.512 4.348 1.00 0.00 C ATOM 212 C THR A 17 -2.846 2.692 4.562 1.00 0.00 C ATOM 213 O THR A 17 -2.795 1.480 4.639 1.00 0.00 O ATOM 214 CB THR A 17 -0.486 3.026 5.312 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.972 3.372 6.607 1.00 0.00 O ATOM 216 CG2 THR A 17 0.811 3.817 5.129 1.00 0.00 C ATOM 0 H THR A 17 -2.050 5.215 5.558 1.00 0.00 H new ATOM 0 HA THR A 17 -1.263 3.378 3.311 1.00 0.00 H new ATOM 0 HB THR A 17 -0.287 1.966 5.156 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.325 3.088 7.286 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.563 3.449 5.827 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.172 3.692 4.108 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.623 4.873 5.321 1.00 0.00 H new ATOM 224 N VAL A 18 -3.961 3.358 4.654 1.00 0.00 N ATOM 225 CA VAL A 18 -5.233 2.610 4.847 1.00 0.00 C ATOM 226 C VAL A 18 -5.770 2.143 3.485 1.00 0.00 C ATOM 227 O VAL A 18 -6.207 2.943 2.683 1.00 0.00 O ATOM 228 CB VAL A 18 -6.256 3.530 5.519 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.504 2.719 5.883 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.644 4.110 6.796 1.00 0.00 C ATOM 0 H VAL A 18 -4.048 4.373 4.605 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.055 1.738 5.476 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.528 4.337 4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.235 3.371 6.362 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.937 2.292 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.230 1.917 6.568 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.367 4.766 7.280 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.380 3.298 7.474 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.749 4.679 6.545 1.00 0.00 H new ATOM 240 N CYS A 19 -5.723 0.853 3.256 1.00 0.00 N ATOM 241 CA CYS A 19 -6.209 0.325 1.942 1.00 0.00 C ATOM 242 C CYS A 19 -7.737 0.291 1.900 1.00 0.00 C ATOM 243 O CYS A 19 -8.387 0.118 2.912 1.00 0.00 O ATOM 244 CB CYS A 19 -5.677 -1.081 1.737 1.00 0.00 C ATOM 245 SG CYS A 19 -3.878 -1.306 1.657 1.00 0.00 S ATOM 0 H CYS A 19 -5.375 0.152 3.910 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.851 0.984 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.056 -1.703 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.104 -1.468 0.812 1.00 0.00 H new ATOM 250 N ALA A 20 -8.279 0.458 0.722 1.00 0.00 N ATOM 251 CA ALA A 20 -9.760 0.434 0.594 1.00 0.00 C ATOM 252 C ALA A 20 -10.333 -0.766 1.334 1.00 0.00 C ATOM 253 O ALA A 20 -9.660 -1.755 1.542 1.00 0.00 O ATOM 254 CB ALA A 20 -10.141 0.330 -0.881 1.00 0.00 C ATOM 0 H ALA A 20 -7.765 0.608 -0.146 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.164 1.351 1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.227 0.312 -0.976 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.743 1.189 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.725 -0.586 -1.300 1.00 0.00 H new ATOM 260 N SER A 21 -11.565 -0.653 1.711 1.00 0.00 N ATOM 261 CA SER A 21 -12.216 -1.766 2.443 1.00 0.00 C ATOM 262 C SER A 21 -12.072 -3.087 1.692 1.00 0.00 C ATOM 263 O SER A 21 -12.088 -3.126 0.478 1.00 0.00 O ATOM 264 CB SER A 21 -13.694 -1.444 2.581 1.00 0.00 C ATOM 265 OG SER A 21 -14.272 -1.968 1.396 1.00 0.00 O ATOM 0 H SER A 21 -12.154 0.163 1.545 1.00 0.00 H new ATOM 0 HA SER A 21 -11.738 -1.872 3.417 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.121 -1.905 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.862 -0.370 2.666 1.00 0.00 H new ATOM 0 HG SER A 21 -15.238 -1.803 1.403 1.00 0.00 H new ATOM 271 N GLY A 22 -11.928 -4.143 2.439 1.00 0.00 N ATOM 272 CA GLY A 22 -11.808 -5.483 1.813 1.00 0.00 C ATOM 273 C GLY A 22 -10.351 -5.831 1.497 1.00 0.00 C ATOM 274 O GLY A 22 -9.993 -6.990 1.425 1.00 0.00 O ATOM 0 H GLY A 22 -11.888 -4.134 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.225 -6.236 2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.396 -5.510 0.896 1.00 0.00 H new ATOM 278 N THR A 23 -9.547 -4.819 1.323 1.00 0.00 N ATOM 279 CA THR A 23 -8.106 -5.065 0.998 1.00 0.00 C ATOM 280 C THR A 23 -7.217 -4.739 2.199 1.00 0.00 C ATOM 281 O THR A 23 -7.681 -4.232 3.202 1.00 0.00 O ATOM 282 CB THR A 23 -7.704 -4.188 -0.194 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.599 -3.081 -0.151 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.988 -4.891 -1.523 1.00 0.00 C ATOM 0 H THR A 23 -9.819 -3.838 1.390 1.00 0.00 H new ATOM 0 HA THR A 23 -7.974 -6.118 0.748 1.00 0.00 H new ATOM 0 HB THR A 23 -6.645 -3.938 -0.134 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.417 -2.544 0.649 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.692 -4.243 -2.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.422 -5.821 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.053 -5.110 -1.598 1.00 0.00 H new ATOM 292 N THR A 24 -5.955 -5.036 2.066 1.00 0.00 N ATOM 293 CA THR A 24 -5.014 -4.765 3.187 1.00 0.00 C ATOM 294 C THR A 24 -3.649 -4.364 2.645 1.00 0.00 C ATOM 295 O THR A 24 -3.390 -4.487 1.471 1.00 0.00 O ATOM 296 CB THR A 24 -4.862 -6.033 4.025 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.122 -7.100 3.119 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.950 -6.125 5.083 1.00 0.00 C ATOM 0 H THR A 24 -5.536 -5.452 1.234 1.00 0.00 H new ATOM 0 HA THR A 24 -5.409 -3.952 3.796 1.00 0.00 H new ATOM 0 HB THR A 24 -3.883 -6.053 4.505 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.041 -7.956 3.589 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.816 -7.038 5.664 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.888 -5.261 5.745 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.927 -6.142 4.600 1.00 0.00 H new ATOM 306 N CYS A 25 -2.795 -3.909 3.517 1.00 0.00 N ATOM 307 CA CYS A 25 -1.440 -3.484 3.054 1.00 0.00 C ATOM 308 C CYS A 25 -0.467 -4.664 3.041 1.00 0.00 C ATOM 309 O CYS A 25 -0.487 -5.500 3.924 1.00 0.00 O ATOM 310 CB CYS A 25 -0.900 -2.409 3.991 1.00 0.00 C ATOM 311 SG CYS A 25 0.528 -1.468 3.410 1.00 0.00 S ATOM 0 H CYS A 25 -2.970 -3.813 4.517 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.532 -3.095 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.706 -1.707 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.633 -2.884 4.935 1.00 0.00 H new ATOM 316 N GLN A 26 0.369 -4.703 2.035 1.00 0.00 N ATOM 317 CA GLN A 26 1.355 -5.809 1.937 1.00 0.00 C ATOM 318 C GLN A 26 2.697 -5.285 1.408 1.00 0.00 C ATOM 319 O GLN A 26 2.797 -4.852 0.271 1.00 0.00 O ATOM 320 CB GLN A 26 0.806 -6.853 0.971 1.00 0.00 C ATOM 321 CG GLN A 26 -0.558 -7.330 1.475 1.00 0.00 C ATOM 322 CD GLN A 26 -0.874 -8.699 0.872 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.092 -9.258 0.127 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.008 -9.273 1.167 1.00 0.00 N ATOM 0 H GLN A 26 0.408 -4.017 1.282 1.00 0.00 H new ATOM 0 HA GLN A 26 1.517 -6.243 2.924 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.711 -6.428 -0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.495 -7.695 0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.554 -7.392 2.563 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.331 -6.612 1.200 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.667 -8.809 1.791 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.235 -10.186 0.773 1.00 0.00 H new ATOM 333 N VAL A 27 3.702 -5.331 2.244 1.00 0.00 N ATOM 334 CA VAL A 27 5.045 -4.843 1.810 1.00 0.00 C ATOM 335 C VAL A 27 5.570 -5.692 0.653 1.00 0.00 C ATOM 336 O VAL A 27 5.887 -6.851 0.836 1.00 0.00 O ATOM 337 CB VAL A 27 6.024 -4.956 2.980 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.421 -4.542 2.498 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.573 -4.029 4.111 1.00 0.00 C ATOM 0 H VAL A 27 3.652 -5.682 3.200 1.00 0.00 H new ATOM 0 HA VAL A 27 4.954 -3.806 1.487 1.00 0.00 H new ATOM 0 HB VAL A 27 6.050 -5.982 3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.128 -4.618 3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.736 -5.200 1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.392 -3.513 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.269 -4.108 4.946 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.552 -3.000 3.752 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.575 -4.318 4.442 1.00 0.00 H new ATOM 349 N LEU A 28 5.656 -5.114 -0.519 1.00 0.00 N ATOM 350 CA LEU A 28 6.178 -5.914 -1.654 1.00 0.00 C ATOM 351 C LEU A 28 7.659 -6.125 -1.424 1.00 0.00 C ATOM 352 O LEU A 28 8.173 -7.222 -1.510 1.00 0.00 O ATOM 353 CB LEU A 28 6.035 -5.152 -2.983 1.00 0.00 C ATOM 354 CG LEU A 28 5.968 -6.202 -4.121 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.511 -6.657 -4.301 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.459 -5.618 -5.450 1.00 0.00 C ATOM 0 H LEU A 28 5.394 -4.151 -0.730 1.00 0.00 H new ATOM 0 HA LEU A 28 5.621 -6.849 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.135 -4.537 -2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.880 -4.480 -3.132 1.00 0.00 H new ATOM 0 HG LEU A 28 6.610 -7.039 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.457 -7.396 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.151 -7.100 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.891 -5.798 -4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.399 -6.380 -6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.835 -4.768 -5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.493 -5.290 -5.343 1.00 0.00 H new ATOM 368 N ASN A 29 8.302 -5.037 -1.131 1.00 0.00 N ATOM 369 CA ASN A 29 9.758 -5.061 -0.885 1.00 0.00 C ATOM 370 C ASN A 29 10.138 -3.730 -0.155 1.00 0.00 C ATOM 371 O ASN A 29 9.282 -2.885 0.026 1.00 0.00 O ATOM 372 CB ASN A 29 10.441 -5.217 -2.251 1.00 0.00 C ATOM 373 CG ASN A 29 10.337 -3.912 -3.037 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.216 -3.083 -2.993 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.273 -3.693 -3.778 1.00 0.00 N ATOM 0 H ASN A 29 7.870 -4.117 -1.051 1.00 0.00 H new ATOM 0 HA ASN A 29 10.079 -5.886 -0.249 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.488 -5.487 -2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.973 -6.027 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.193 -2.827 -4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.528 -4.389 -3.819 1.00 0.00 H new ATOM 382 N PRO A 30 11.395 -3.559 0.266 1.00 0.00 N ATOM 383 CA PRO A 30 11.790 -2.344 1.014 1.00 0.00 C ATOM 384 C PRO A 30 11.707 -1.057 0.183 1.00 0.00 C ATOM 385 O PRO A 30 12.450 -0.126 0.418 1.00 0.00 O ATOM 386 CB PRO A 30 13.244 -2.601 1.438 1.00 0.00 C ATOM 387 CG PRO A 30 13.566 -4.078 1.066 1.00 0.00 C ATOM 388 CD PRO A 30 12.491 -4.521 0.065 1.00 0.00 C ATOM 0 HA PRO A 30 11.111 -2.182 1.851 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.922 -1.917 0.928 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.370 -2.435 2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.561 -4.159 0.628 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.555 -4.712 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.864 -4.492 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.165 -5.543 0.257 1.00 0.00 H new ATOM 396 N TYR A 31 10.826 -1.029 -0.770 1.00 0.00 N ATOM 397 CA TYR A 31 10.680 0.206 -1.582 1.00 0.00 C ATOM 398 C TYR A 31 9.275 0.288 -2.164 1.00 0.00 C ATOM 399 O TYR A 31 9.017 1.084 -3.045 1.00 0.00 O ATOM 400 CB TYR A 31 11.684 0.161 -2.731 1.00 0.00 C ATOM 401 CG TYR A 31 13.090 0.432 -2.196 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.884 -0.608 -1.759 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.585 1.720 -2.145 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.154 -0.365 -1.279 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.855 1.963 -1.664 1.00 0.00 C ATOM 406 CZ TYR A 31 15.650 0.922 -1.227 1.00 0.00 C ATOM 407 OH TYR A 31 16.920 1.164 -0.748 1.00 0.00 O ATOM 0 H TYR A 31 10.206 -1.799 -1.022 1.00 0.00 H new ATOM 0 HA TYR A 31 10.859 1.075 -0.949 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.651 -0.814 -3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.422 0.903 -3.485 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.508 -1.620 -1.793 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.974 2.543 -2.484 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.765 -1.189 -0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.230 2.975 -1.629 1.00 0.00 H new ATOM 0 HH TYR A 31 17.106 2.126 -0.784 1.00 0.00 H new ATOM 417 N TYR A 32 8.384 -0.529 -1.656 1.00 0.00 N ATOM 418 CA TYR A 32 7.004 -0.515 -2.209 1.00 0.00 C ATOM 419 C TYR A 32 6.073 -1.441 -1.430 1.00 0.00 C ATOM 420 O TYR A 32 6.424 -2.565 -1.134 1.00 0.00 O ATOM 421 CB TYR A 32 7.091 -1.044 -3.635 1.00 0.00 C ATOM 422 CG TYR A 32 5.705 -1.184 -4.247 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.835 -0.114 -4.329 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.315 -2.389 -4.730 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.587 -0.282 -4.893 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.092 -2.568 -5.283 1.00 0.00 C ATOM 427 CZ TYR A 32 3.203 -1.517 -5.376 1.00 0.00 C ATOM 428 OH TYR A 32 1.960 -1.694 -5.950 1.00 0.00 O ATOM 0 H TYR A 32 8.552 -1.190 -0.898 1.00 0.00 H new ATOM 0 HA TYR A 32 6.609 0.499 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.694 -0.369 -4.242 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.594 -2.011 -3.639 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.132 0.854 -3.952 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.995 -3.226 -4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.908 0.556 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.810 -3.542 -5.655 1.00 0.00 H new ATOM 0 HH TYR A 32 1.983 -2.472 -6.546 1.00 0.00 H new ATOM 438 N SER A 33 4.903 -0.946 -1.110 1.00 0.00 N ATOM 439 CA SER A 33 3.913 -1.802 -0.404 1.00 0.00 C ATOM 440 C SER A 33 2.570 -1.694 -1.093 1.00 0.00 C ATOM 441 O SER A 33 1.889 -0.678 -0.999 1.00 0.00 O ATOM 442 CB SER A 33 3.762 -1.374 1.028 1.00 0.00 C ATOM 443 OG SER A 33 5.074 -1.470 1.567 1.00 0.00 O ATOM 0 H SER A 33 4.596 0.007 -1.307 1.00 0.00 H new ATOM 0 HA SER A 33 4.269 -2.832 -0.430 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.376 -0.357 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.064 -2.018 1.564 1.00 0.00 H new ATOM 0 HG SER A 33 5.061 -1.203 2.510 1.00 0.00 H new ATOM 449 N GLN A 34 2.214 -2.763 -1.743 1.00 0.00 N ATOM 450 CA GLN A 34 0.931 -2.791 -2.516 1.00 0.00 C ATOM 451 C GLN A 34 -0.273 -3.199 -1.653 1.00 0.00 C ATOM 452 O GLN A 34 -0.135 -3.906 -0.675 1.00 0.00 O ATOM 453 CB GLN A 34 1.093 -3.813 -3.644 1.00 0.00 C ATOM 454 CG GLN A 34 -0.117 -3.753 -4.572 1.00 0.00 C ATOM 455 CD GLN A 34 0.253 -4.366 -5.925 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.241 -3.609 -6.990 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 0.556 -5.539 -6.026 1.00 0.00 N flip ATOM 0 H GLN A 34 2.755 -3.627 -1.776 1.00 0.00 H new ATOM 0 HA GLN A 34 0.735 -1.786 -2.890 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.004 -3.607 -4.206 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.194 -4.815 -3.228 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.955 -4.294 -4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.438 -2.720 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.568 -6.136 -5.199 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.799 -5.926 -6.938 1.00 0.00 H new ATOM 466 N CYS A 35 -1.439 -2.737 -2.056 1.00 0.00 N ATOM 467 CA CYS A 35 -2.685 -3.089 -1.306 1.00 0.00 C ATOM 468 C CYS A 35 -3.391 -4.266 -1.992 1.00 0.00 C ATOM 469 O CYS A 35 -3.850 -4.136 -3.109 1.00 0.00 O ATOM 470 CB CYS A 35 -3.641 -1.887 -1.318 1.00 0.00 C ATOM 471 SG CYS A 35 -3.344 -0.547 -0.142 1.00 0.00 S ATOM 0 H CYS A 35 -1.577 -2.135 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.418 -3.357 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.626 -1.459 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.650 -2.262 -1.147 1.00 0.00 H new ATOM 476 N LEU A 36 -3.472 -5.384 -1.311 1.00 0.00 N ATOM 477 CA LEU A 36 -4.148 -6.577 -1.924 1.00 0.00 C ATOM 478 C LEU A 36 -5.114 -7.213 -0.923 1.00 0.00 C ATOM 479 O LEU A 36 -5.071 -6.787 0.216 1.00 0.00 O ATOM 480 CB LEU A 36 -3.089 -7.619 -2.313 1.00 0.00 C ATOM 481 CG LEU A 36 -2.015 -6.976 -3.209 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.834 -7.943 -3.332 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.593 -6.703 -4.610 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.839 -8.093 -1.358 1.00 0.00 O ATOM 0 H LEU A 36 -3.105 -5.524 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.701 -6.250 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.626 -8.030 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.561 -8.450 -2.838 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.689 -6.034 -2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.065 -7.500 -3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.421 -8.140 -2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.174 -8.878 -3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.827 -6.248 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.919 -7.642 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.443 -6.026 -4.527 1.00 0.00 H new