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 -62:sc= -1.11! USER MOD Set 1.2: A 34 GLN : amide:sc= -1.59! C(o=-2.7!,f=-9.8!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -8.14! C(o=-8.8!,f=-6.2!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= -0.635 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.0531 K(o=-0.053,f=-0.69) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0295 USER MOD Single : A 7 GLN : amide:sc= 0.0357 K(o=0.036,f=-1.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 52:sc= 0.713 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.44 K(o=-1.4,f=-3.4!) USER MOD Single : A 29 ASN : amide:sc= -5.07! K(o=-5.1!,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= -0.717 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.412 4.298 0.043 1.00 0.00 N ATOM 18 CA GLN A 2 -5.920 3.843 -1.288 1.00 0.00 C ATOM 19 C GLN A 2 -6.931 2.875 -1.904 1.00 0.00 C ATOM 20 O GLN A 2 -7.849 2.437 -1.240 1.00 0.00 O ATOM 21 CB GLN A 2 -4.578 3.122 -1.104 1.00 0.00 C ATOM 22 CG GLN A 2 -3.486 3.863 -1.883 1.00 0.00 C ATOM 23 CD GLN A 2 -3.235 5.224 -1.232 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.191 5.348 -0.024 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.063 6.269 -1.994 1.00 0.00 N ATOM 0 HA GLN A 2 -5.794 4.703 -1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.319 3.079 -0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.655 2.093 -1.455 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.567 3.276 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.790 3.994 -2.922 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.099 6.172 -3.009 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.893 7.183 -1.575 1.00 0.00 H new ATOM 34 N SER A 3 -6.743 2.563 -3.158 1.00 0.00 N ATOM 35 CA SER A 3 -7.685 1.623 -3.835 1.00 0.00 C ATOM 36 C SER A 3 -7.024 0.260 -4.039 1.00 0.00 C ATOM 37 O SER A 3 -5.846 0.095 -3.793 1.00 0.00 O ATOM 38 CB SER A 3 -8.072 2.199 -5.188 1.00 0.00 C ATOM 39 OG SER A 3 -7.356 3.422 -5.264 1.00 0.00 O ATOM 0 H SER A 3 -5.983 2.915 -3.741 1.00 0.00 H new ATOM 0 HA SER A 3 -8.570 1.495 -3.212 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.798 1.526 -6.000 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.147 2.362 -5.258 1.00 0.00 H new ATOM 0 HG SER A 3 -7.550 3.862 -6.118 1.00 0.00 H new ATOM 45 N HIS A 4 -7.798 -0.690 -4.484 1.00 0.00 N ATOM 46 CA HIS A 4 -7.231 -2.045 -4.705 1.00 0.00 C ATOM 47 C HIS A 4 -6.027 -1.923 -5.660 1.00 0.00 C ATOM 48 O HIS A 4 -6.134 -1.328 -6.709 1.00 0.00 O ATOM 49 CB HIS A 4 -8.323 -2.935 -5.319 1.00 0.00 C ATOM 50 CG HIS A 4 -7.872 -4.401 -5.341 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.568 -5.352 -5.773 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.711 -4.987 -4.871 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.975 -6.466 -5.623 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.781 -6.329 -5.054 1.00 0.00 N ATOM 0 H HIS A 4 -8.789 -0.587 -4.702 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.896 -2.489 -3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.244 -2.840 -4.743 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.545 -2.601 -6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.879 -4.459 -4.428 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.393 -7.415 -5.923 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.096 -7.047 -4.817 1.00 0.00 H new ATOM 62 N TYR A 5 -4.912 -2.478 -5.251 1.00 0.00 N ATOM 63 CA TYR A 5 -3.650 -2.397 -6.074 1.00 0.00 C ATOM 64 C TYR A 5 -3.033 -1.000 -5.950 1.00 0.00 C ATOM 65 O TYR A 5 -2.296 -0.569 -6.815 1.00 0.00 O ATOM 66 CB TYR A 5 -3.912 -2.700 -7.560 1.00 0.00 C ATOM 67 CG TYR A 5 -4.795 -3.928 -7.710 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.303 -5.162 -7.374 1.00 0.00 C ATOM 69 CD2 TYR A 5 -6.085 -3.824 -8.185 1.00 0.00 C ATOM 70 CE1 TYR A 5 -5.084 -6.290 -7.507 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.871 -4.950 -8.321 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.375 -6.193 -7.983 1.00 0.00 C ATOM 73 OH TYR A 5 -7.156 -7.323 -8.124 1.00 0.00 O ATOM 0 H TYR A 5 -4.815 -2.990 -4.374 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.963 -3.150 -5.688 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.390 -1.842 -8.032 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.965 -2.861 -8.076 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.293 -5.252 -7.001 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.483 -2.856 -8.452 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.683 -7.256 -7.237 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.880 -4.858 -8.694 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.037 -7.070 -8.471 1.00 0.00 H new ATOM 83 N GLY A 6 -3.349 -0.327 -4.869 1.00 0.00 N ATOM 84 CA GLY A 6 -2.796 1.040 -4.657 1.00 0.00 C ATOM 85 C GLY A 6 -1.631 1.015 -3.652 1.00 0.00 C ATOM 86 O GLY A 6 -1.676 0.307 -2.666 1.00 0.00 O ATOM 0 H GLY A 6 -3.964 -0.667 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.452 1.448 -5.607 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.582 1.701 -4.292 1.00 0.00 H new ATOM 90 N GLN A 7 -0.614 1.791 -3.926 1.00 0.00 N ATOM 91 CA GLN A 7 0.554 1.818 -2.996 1.00 0.00 C ATOM 92 C GLN A 7 0.155 2.416 -1.645 1.00 0.00 C ATOM 93 O GLN A 7 -0.186 3.579 -1.558 1.00 0.00 O ATOM 94 CB GLN A 7 1.665 2.663 -3.602 1.00 0.00 C ATOM 95 CG GLN A 7 2.917 2.483 -2.748 1.00 0.00 C ATOM 96 CD GLN A 7 4.090 3.202 -3.397 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.936 3.952 -4.340 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.279 2.997 -2.919 1.00 0.00 N ATOM 0 H GLN A 7 -0.541 2.399 -4.742 1.00 0.00 H new ATOM 0 HA GLN A 7 0.899 0.795 -2.844 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.858 2.357 -4.630 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.372 3.712 -3.632 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.745 2.878 -1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.144 1.423 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.409 2.367 -2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.084 3.466 -3.335 1.00 0.00 H new ATOM 107 N CYS A 8 0.207 1.608 -0.617 1.00 0.00 N ATOM 108 CA CYS A 8 -0.155 2.102 0.724 1.00 0.00 C ATOM 109 C CYS A 8 1.095 2.392 1.544 1.00 0.00 C ATOM 110 O CYS A 8 1.062 3.187 2.460 1.00 0.00 O ATOM 111 CB CYS A 8 -0.942 1.016 1.427 1.00 0.00 C ATOM 112 SG CYS A 8 -0.399 -0.690 1.181 1.00 0.00 S ATOM 0 H CYS A 8 0.486 0.628 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.736 3.019 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.924 1.225 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.981 1.089 1.105 1.00 0.00 H new ATOM 117 N GLY A 9 2.174 1.738 1.205 1.00 0.00 N ATOM 118 CA GLY A 9 3.421 1.966 1.973 1.00 0.00 C ATOM 119 C GLY A 9 4.662 1.788 1.097 1.00 0.00 C ATOM 120 O GLY A 9 4.564 1.668 -0.109 1.00 0.00 O ATOM 0 H GLY A 9 2.242 1.066 0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.412 2.972 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.464 1.272 2.812 1.00 0.00 H new ATOM 124 N GLY A 10 5.801 1.774 1.734 1.00 0.00 N ATOM 125 CA GLY A 10 7.067 1.620 0.983 1.00 0.00 C ATOM 126 C GLY A 10 7.890 2.908 1.061 1.00 0.00 C ATOM 127 O GLY A 10 7.382 3.988 0.827 1.00 0.00 O ATOM 0 H GLY A 10 5.904 1.863 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.641 0.788 1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.853 1.379 -0.058 1.00 0.00 H new ATOM 131 N ILE A 11 9.139 2.769 1.397 1.00 0.00 N ATOM 132 CA ILE A 11 10.003 3.975 1.502 1.00 0.00 C ATOM 133 C ILE A 11 9.776 4.897 0.304 1.00 0.00 C ATOM 134 O ILE A 11 9.373 4.460 -0.753 1.00 0.00 O ATOM 135 CB ILE A 11 11.468 3.539 1.555 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.642 2.551 2.714 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.353 4.768 1.785 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.085 2.045 2.744 1.00 0.00 C ATOM 0 H ILE A 11 9.597 1.881 1.602 1.00 0.00 H new ATOM 0 HA ILE A 11 9.750 4.521 2.411 1.00 0.00 H new ATOM 0 HB ILE A 11 11.755 3.063 0.617 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.396 3.036 3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.954 1.713 2.597 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.398 4.462 1.823 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.212 5.476 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.079 5.242 2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.207 1.343 3.569 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.315 1.544 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.763 2.887 2.881 1.00 0.00 H new ATOM 150 N GLY A 12 10.033 6.154 0.504 1.00 0.00 N ATOM 151 CA GLY A 12 9.827 7.124 -0.596 1.00 0.00 C ATOM 152 C GLY A 12 8.349 7.531 -0.689 1.00 0.00 C ATOM 153 O GLY A 12 8.009 8.515 -1.313 1.00 0.00 O ATOM 0 H GLY A 12 10.376 6.550 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.443 8.008 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.149 6.685 -1.540 1.00 0.00 H new ATOM 157 N TYR A 13 7.507 6.756 -0.060 1.00 0.00 N ATOM 158 CA TYR A 13 6.049 7.070 -0.091 1.00 0.00 C ATOM 159 C TYR A 13 5.669 7.958 1.097 1.00 0.00 C ATOM 160 O TYR A 13 6.023 7.671 2.224 1.00 0.00 O ATOM 161 CB TYR A 13 5.265 5.757 -0.008 1.00 0.00 C ATOM 162 CG TYR A 13 3.772 6.030 -0.224 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.301 6.413 -1.465 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.874 5.894 0.817 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.956 6.654 -1.660 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.534 6.135 0.620 1.00 0.00 C ATOM 167 CZ TYR A 13 1.063 6.516 -0.617 1.00 0.00 C ATOM 168 OH TYR A 13 -0.284 6.745 -0.811 1.00 0.00 O ATOM 0 H TYR A 13 7.763 5.924 0.471 1.00 0.00 H new ATOM 0 HA TYR A 13 5.813 7.599 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.629 5.057 -0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.422 5.290 0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.990 6.525 -2.289 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.227 5.596 1.793 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.600 6.952 -2.635 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.844 6.024 1.444 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.765 6.600 0.031 1.00 0.00 H new ATOM 178 N SER A 14 4.955 9.020 0.812 1.00 0.00 N ATOM 179 CA SER A 14 4.529 9.948 1.905 1.00 0.00 C ATOM 180 C SER A 14 3.016 10.165 1.850 1.00 0.00 C ATOM 181 O SER A 14 2.548 11.287 1.842 1.00 0.00 O ATOM 182 CB SER A 14 5.238 11.292 1.724 1.00 0.00 C ATOM 183 OG SER A 14 4.989 11.637 0.370 1.00 0.00 O ATOM 0 H SER A 14 4.650 9.283 -0.125 1.00 0.00 H new ATOM 0 HA SER A 14 4.792 9.513 2.869 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.844 12.045 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.306 11.209 1.924 1.00 0.00 H new ATOM 0 HG SER A 14 5.413 12.497 0.168 1.00 0.00 H new ATOM 189 N GLY A 15 2.289 9.076 1.812 1.00 0.00 N ATOM 190 CA GLY A 15 0.807 9.168 1.758 1.00 0.00 C ATOM 191 C GLY A 15 0.173 8.200 2.769 1.00 0.00 C ATOM 192 O GLY A 15 0.860 7.419 3.398 1.00 0.00 O ATOM 0 H GLY A 15 2.664 8.127 1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.492 10.189 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.458 8.933 0.752 1.00 0.00 H new ATOM 196 N PRO A 16 -1.133 8.273 2.902 1.00 0.00 N ATOM 197 CA PRO A 16 -1.847 7.402 3.823 1.00 0.00 C ATOM 198 C PRO A 16 -1.570 5.946 3.497 1.00 0.00 C ATOM 199 O PRO A 16 -1.233 5.614 2.380 1.00 0.00 O ATOM 200 CB PRO A 16 -3.332 7.715 3.615 1.00 0.00 C ATOM 201 CG PRO A 16 -3.417 8.850 2.562 1.00 0.00 C ATOM 202 CD PRO A 16 -1.976 9.202 2.142 1.00 0.00 C ATOM 0 HA PRO A 16 -1.536 7.566 4.855 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.867 6.830 3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.795 8.024 4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.000 8.529 1.699 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.919 9.723 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.834 9.078 1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.736 10.239 2.378 1.00 0.00 H new ATOM 210 N THR A 17 -1.738 5.112 4.473 1.00 0.00 N ATOM 211 CA THR A 17 -1.463 3.659 4.265 1.00 0.00 C ATOM 212 C THR A 17 -2.706 2.824 4.557 1.00 0.00 C ATOM 213 O THR A 17 -2.626 1.622 4.716 1.00 0.00 O ATOM 214 CB THR A 17 -0.325 3.240 5.201 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.782 3.583 6.506 1.00 0.00 O ATOM 216 CG2 THR A 17 0.925 4.092 4.970 1.00 0.00 C ATOM 0 H THR A 17 -2.054 5.366 5.409 1.00 0.00 H new ATOM 0 HA THR A 17 -1.180 3.491 3.226 1.00 0.00 H new ATOM 0 HB THR A 17 -0.083 2.188 5.050 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.100 3.340 7.166 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.715 3.771 5.649 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.261 3.973 3.940 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.691 5.140 5.156 1.00 0.00 H new ATOM 224 N VAL A 18 -3.833 3.476 4.623 1.00 0.00 N ATOM 225 CA VAL A 18 -5.088 2.725 4.883 1.00 0.00 C ATOM 226 C VAL A 18 -5.577 2.087 3.582 1.00 0.00 C ATOM 227 O VAL A 18 -5.862 2.774 2.621 1.00 0.00 O ATOM 228 CB VAL A 18 -6.150 3.687 5.414 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.322 2.877 5.969 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.545 4.533 6.538 1.00 0.00 C ATOM 0 H VAL A 18 -3.938 4.484 4.509 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.903 1.944 5.621 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.497 4.337 4.611 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.085 3.556 6.350 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.747 2.262 5.176 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.971 2.235 6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.298 5.222 6.921 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.207 3.880 7.343 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.698 5.100 6.151 1.00 0.00 H new ATOM 240 N CYS A 19 -5.664 0.788 3.578 1.00 0.00 N ATOM 241 CA CYS A 19 -6.112 0.089 2.339 1.00 0.00 C ATOM 242 C CYS A 19 -7.637 0.072 2.244 1.00 0.00 C ATOM 243 O CYS A 19 -8.322 -0.092 3.234 1.00 0.00 O ATOM 244 CB CYS A 19 -5.596 -1.336 2.366 1.00 0.00 C ATOM 245 SG CYS A 19 -3.908 -1.638 1.774 1.00 0.00 S ATOM 0 H CYS A 19 -5.447 0.183 4.370 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.718 0.621 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.660 -1.695 3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.274 -1.949 1.771 1.00 0.00 H new ATOM 250 N ALA A 20 -8.139 0.241 1.050 1.00 0.00 N ATOM 251 CA ALA A 20 -9.617 0.229 0.872 1.00 0.00 C ATOM 252 C ALA A 20 -10.218 -0.991 1.574 1.00 0.00 C ATOM 253 O ALA A 20 -9.588 -2.026 1.673 1.00 0.00 O ATOM 254 CB ALA A 20 -9.940 0.165 -0.624 1.00 0.00 C ATOM 0 H ALA A 20 -7.595 0.385 0.199 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.041 1.134 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.021 0.156 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.517 1.036 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.512 -0.742 -1.050 1.00 0.00 H new ATOM 260 N SER A 21 -11.423 -0.846 2.048 1.00 0.00 N ATOM 261 CA SER A 21 -12.076 -1.985 2.750 1.00 0.00 C ATOM 262 C SER A 21 -12.015 -3.251 1.891 1.00 0.00 C ATOM 263 O SER A 21 -12.134 -3.192 0.684 1.00 0.00 O ATOM 264 CB SER A 21 -13.535 -1.624 3.014 1.00 0.00 C ATOM 265 OG SER A 21 -13.466 -0.598 3.993 1.00 0.00 O ATOM 0 H SER A 21 -11.981 0.005 1.981 1.00 0.00 H new ATOM 0 HA SER A 21 -11.555 -2.176 3.688 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.030 -1.277 2.107 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.099 -2.483 3.376 1.00 0.00 H new ATOM 0 HG SER A 21 -14.372 -0.303 4.222 1.00 0.00 H new ATOM 271 N GLY A 22 -11.831 -4.371 2.536 1.00 0.00 N ATOM 272 CA GLY A 22 -11.761 -5.644 1.780 1.00 0.00 C ATOM 273 C GLY A 22 -10.310 -5.992 1.422 1.00 0.00 C ATOM 274 O GLY A 22 -9.998 -7.131 1.135 1.00 0.00 O ATOM 0 H GLY A 22 -11.727 -4.455 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.196 -6.448 2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.355 -5.563 0.869 1.00 0.00 H new ATOM 278 N THR A 23 -9.461 -4.994 1.447 1.00 0.00 N ATOM 279 CA THR A 23 -8.026 -5.228 1.114 1.00 0.00 C ATOM 280 C THR A 23 -7.124 -4.829 2.276 1.00 0.00 C ATOM 281 O THR A 23 -7.552 -4.178 3.209 1.00 0.00 O ATOM 282 CB THR A 23 -7.659 -4.382 -0.106 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.540 -3.263 -0.057 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.997 -5.108 -1.395 1.00 0.00 C ATOM 0 H THR A 23 -9.701 -4.031 1.683 1.00 0.00 H new ATOM 0 HA THR A 23 -7.884 -6.289 0.909 1.00 0.00 H new ATOM 0 HB THR A 23 -6.596 -4.140 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.488 -2.845 0.828 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.726 -4.484 -2.246 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.442 -6.045 -1.441 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.066 -5.317 -1.425 1.00 0.00 H new ATOM 292 N THR A 24 -5.891 -5.235 2.185 1.00 0.00 N ATOM 293 CA THR A 24 -4.913 -4.895 3.256 1.00 0.00 C ATOM 294 C THR A 24 -3.602 -4.444 2.626 1.00 0.00 C ATOM 295 O THR A 24 -3.388 -4.628 1.445 1.00 0.00 O ATOM 296 CB THR A 24 -4.661 -6.127 4.126 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.007 -7.235 3.301 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.625 -6.182 5.306 1.00 0.00 C ATOM 0 H THR A 24 -5.516 -5.789 1.415 1.00 0.00 H new ATOM 0 HA THR A 24 -5.316 -4.090 3.871 1.00 0.00 H new ATOM 0 HB THR A 24 -3.635 -6.119 4.495 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.868 -8.068 3.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.418 -7.070 5.904 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.497 -5.292 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.650 -6.224 4.937 1.00 0.00 H new ATOM 306 N CYS A 25 -2.749 -3.866 3.417 1.00 0.00 N ATOM 307 CA CYS A 25 -1.458 -3.391 2.853 1.00 0.00 C ATOM 308 C CYS A 25 -0.430 -4.519 2.832 1.00 0.00 C ATOM 309 O CYS A 25 -0.153 -5.127 3.848 1.00 0.00 O ATOM 310 CB CYS A 25 -0.929 -2.243 3.706 1.00 0.00 C ATOM 311 SG CYS A 25 0.367 -1.219 2.976 1.00 0.00 S ATOM 0 H CYS A 25 -2.884 -3.703 4.415 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.626 -3.053 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.768 -1.597 3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.548 -2.660 4.639 1.00 0.00 H new ATOM 316 N GLN A 26 0.113 -4.771 1.666 1.00 0.00 N ATOM 317 CA GLN A 26 1.134 -5.852 1.536 1.00 0.00 C ATOM 318 C GLN A 26 2.486 -5.257 1.141 1.00 0.00 C ATOM 319 O GLN A 26 2.663 -4.787 0.030 1.00 0.00 O ATOM 320 CB GLN A 26 0.685 -6.835 0.451 1.00 0.00 C ATOM 321 CG GLN A 26 -0.652 -7.468 0.864 1.00 0.00 C ATOM 322 CD GLN A 26 -0.803 -8.847 0.204 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.136 -9.406 -0.328 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.972 -9.427 0.217 1.00 0.00 N ATOM 0 H GLN A 26 -0.107 -4.275 0.802 1.00 0.00 H new ATOM 0 HA GLN A 26 1.235 -6.365 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.577 -6.318 -0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.439 -7.609 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.698 -7.567 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.478 -6.821 0.568 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.766 -8.965 0.661 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.092 -10.342 -0.217 1.00 0.00 H new ATOM 333 N VAL A 27 3.414 -5.284 2.061 1.00 0.00 N ATOM 334 CA VAL A 27 4.760 -4.732 1.752 1.00 0.00 C ATOM 335 C VAL A 27 5.462 -5.622 0.734 1.00 0.00 C ATOM 336 O VAL A 27 5.841 -6.735 1.040 1.00 0.00 O ATOM 337 CB VAL A 27 5.584 -4.666 3.038 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.959 -4.063 2.725 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.857 -3.773 4.049 1.00 0.00 C ATOM 0 H VAL A 27 3.298 -5.660 3.002 1.00 0.00 H new ATOM 0 HA VAL A 27 4.656 -3.731 1.334 1.00 0.00 H new ATOM 0 HB VAL A 27 5.709 -5.667 3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.551 -4.013 3.639 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.472 -4.687 1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.832 -3.059 2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.437 -3.719 4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.742 -2.772 3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.874 -4.192 4.263 1.00 0.00 H new ATOM 349 N LEU A 28 5.624 -5.120 -0.462 1.00 0.00 N ATOM 350 CA LEU A 28 6.288 -5.950 -1.496 1.00 0.00 C ATOM 351 C LEU A 28 7.782 -6.037 -1.148 1.00 0.00 C ATOM 352 O LEU A 28 8.323 -7.105 -0.943 1.00 0.00 O ATOM 353 CB LEU A 28 6.132 -5.283 -2.875 1.00 0.00 C ATOM 354 CG LEU A 28 6.152 -6.379 -3.975 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.787 -7.099 -4.022 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.381 -5.751 -5.346 1.00 0.00 C ATOM 0 H LEU A 28 5.330 -4.190 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 28 5.839 -6.943 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.197 -4.724 -2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.939 -4.569 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 28 6.954 -7.078 -3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.807 -7.867 -4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.587 -7.562 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.002 -6.377 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.392 -6.532 -6.107 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.578 -5.046 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.336 -5.226 -5.351 1.00 0.00 H new ATOM 368 N ASN A 29 8.405 -4.887 -1.092 1.00 0.00 N ATOM 369 CA ASN A 29 9.854 -4.819 -0.725 1.00 0.00 C ATOM 370 C ASN A 29 10.053 -3.557 0.163 1.00 0.00 C ATOM 371 O ASN A 29 9.116 -2.809 0.356 1.00 0.00 O ATOM 372 CB ASN A 29 10.704 -4.724 -2.005 1.00 0.00 C ATOM 373 CG ASN A 29 10.055 -5.520 -3.143 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.421 -6.650 -3.398 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.098 -4.987 -3.856 1.00 0.00 N ATOM 0 H ASN A 29 7.969 -3.985 -1.286 1.00 0.00 H new ATOM 0 HA ASN A 29 10.165 -5.710 -0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.812 -3.680 -2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.706 -5.106 -1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.670 -5.519 -4.614 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.779 -4.039 -3.655 1.00 0.00 H new ATOM 382 N PRO A 30 11.257 -3.325 0.695 1.00 0.00 N ATOM 383 CA PRO A 30 11.483 -2.151 1.553 1.00 0.00 C ATOM 384 C PRO A 30 11.412 -0.850 0.750 1.00 0.00 C ATOM 385 O PRO A 30 11.981 0.151 1.135 1.00 0.00 O ATOM 386 CB PRO A 30 12.904 -2.337 2.117 1.00 0.00 C ATOM 387 CG PRO A 30 13.409 -3.726 1.624 1.00 0.00 C ATOM 388 CD PRO A 30 12.444 -4.183 0.516 1.00 0.00 C ATOM 0 HA PRO A 30 10.724 -2.079 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.564 -1.541 1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.896 -2.293 3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.428 -3.654 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.425 -4.445 2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.883 -4.054 -0.473 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.192 -5.239 0.618 1.00 0.00 H new ATOM 396 N TYR A 31 10.716 -0.894 -0.350 1.00 0.00 N ATOM 397 CA TYR A 31 10.592 0.320 -1.185 1.00 0.00 C ATOM 398 C TYR A 31 9.241 0.334 -1.894 1.00 0.00 C ATOM 399 O TYR A 31 9.017 1.127 -2.786 1.00 0.00 O ATOM 400 CB TYR A 31 11.690 0.286 -2.243 1.00 0.00 C ATOM 401 CG TYR A 31 13.060 0.281 -1.565 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.673 1.466 -1.214 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.703 -0.910 -1.297 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.911 1.460 -0.605 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.940 -0.917 -0.688 1.00 0.00 C ATOM 406 CZ TYR A 31 15.554 0.268 -0.336 1.00 0.00 C ATOM 407 OH TYR A 31 16.793 0.262 0.271 1.00 0.00 O ATOM 0 H TYR A 31 10.230 -1.719 -0.702 1.00 0.00 H new ATOM 0 HA TYR A 31 10.679 1.205 -0.555 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.579 -0.601 -2.867 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.602 1.151 -2.900 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.180 2.405 -1.417 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.233 -1.845 -1.566 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.381 2.395 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.432 -1.857 -0.485 1.00 0.00 H new ATOM 0 HH TYR A 31 17.097 -0.663 0.385 1.00 0.00 H new ATOM 417 N TYR A 32 8.358 -0.541 -1.486 1.00 0.00 N ATOM 418 CA TYR A 32 7.037 -0.587 -2.164 1.00 0.00 C ATOM 419 C TYR A 32 6.042 -1.475 -1.422 1.00 0.00 C ATOM 420 O TYR A 32 6.377 -2.559 -0.986 1.00 0.00 O ATOM 421 CB TYR A 32 7.251 -1.192 -3.543 1.00 0.00 C ATOM 422 CG TYR A 32 5.927 -1.250 -4.289 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.203 -0.110 -4.574 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.444 -2.450 -4.684 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.005 -0.207 -5.250 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.273 -2.562 -5.336 1.00 0.00 C ATOM 427 CZ TYR A 32 3.527 -1.443 -5.637 1.00 0.00 C ATOM 428 OH TYR A 32 2.340 -1.555 -6.322 1.00 0.00 O ATOM 0 H TYR A 32 8.493 -1.211 -0.729 1.00 0.00 H new ATOM 0 HA TYR A 32 6.634 0.425 -2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.970 -0.596 -4.105 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.671 -2.193 -3.450 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.574 0.857 -4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.014 -3.342 -4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.440 0.685 -5.477 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.914 -3.538 -5.626 1.00 0.00 H new ATOM 0 HH TYR A 32 1.609 -1.211 -5.767 1.00 0.00 H new ATOM 438 N SER A 33 4.833 -0.995 -1.294 1.00 0.00 N ATOM 439 CA SER A 33 3.792 -1.812 -0.632 1.00 0.00 C ATOM 440 C SER A 33 2.453 -1.601 -1.310 1.00 0.00 C ATOM 441 O SER A 33 1.878 -0.532 -1.231 1.00 0.00 O ATOM 442 CB SER A 33 3.660 -1.397 0.803 1.00 0.00 C ATOM 443 OG SER A 33 4.983 -1.454 1.316 1.00 0.00 O ATOM 0 H SER A 33 4.529 -0.077 -1.619 1.00 0.00 H new ATOM 0 HA SER A 33 4.082 -2.860 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.245 -0.393 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.994 -2.065 1.349 1.00 0.00 H new ATOM 0 HG SER A 33 5.007 -1.043 2.205 1.00 0.00 H new ATOM 449 N GLN A 34 1.974 -2.632 -1.933 1.00 0.00 N ATOM 450 CA GLN A 34 0.670 -2.521 -2.659 1.00 0.00 C ATOM 451 C GLN A 34 -0.500 -3.068 -1.823 1.00 0.00 C ATOM 452 O GLN A 34 -0.336 -3.976 -1.032 1.00 0.00 O ATOM 453 CB GLN A 34 0.779 -3.326 -3.956 1.00 0.00 C ATOM 454 CG GLN A 34 -0.514 -3.167 -4.766 1.00 0.00 C ATOM 455 CD GLN A 34 -0.184 -2.768 -6.205 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.012 -1.609 -6.509 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.132 -3.693 -7.123 1.00 0.00 N ATOM 0 H GLN A 34 2.421 -3.548 -1.976 1.00 0.00 H new ATOM 0 HA GLN A 34 0.469 -1.468 -2.858 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.632 -2.981 -4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.952 -4.378 -3.730 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.075 -4.102 -4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.150 -2.410 -4.307 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.296 -4.668 -6.874 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.072 -3.441 -8.090 1.00 0.00 H new ATOM 466 N CYS A 35 -1.662 -2.489 -2.027 1.00 0.00 N ATOM 467 CA CYS A 35 -2.874 -2.952 -1.286 1.00 0.00 C ATOM 468 C CYS A 35 -3.505 -4.144 -2.011 1.00 0.00 C ATOM 469 O CYS A 35 -3.977 -4.005 -3.120 1.00 0.00 O ATOM 470 CB CYS A 35 -3.902 -1.812 -1.253 1.00 0.00 C ATOM 471 SG CYS A 35 -3.764 -0.578 0.061 1.00 0.00 S ATOM 0 H CYS A 35 -1.820 -1.717 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.586 -3.244 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.851 -1.289 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.894 -2.259 -1.187 1.00 0.00 H new ATOM 476 N LEU A 36 -3.508 -5.286 -1.368 1.00 0.00 N ATOM 477 CA LEU A 36 -4.111 -6.498 -2.012 1.00 0.00 C ATOM 478 C LEU A 36 -5.081 -7.183 -1.048 1.00 0.00 C ATOM 479 O LEU A 36 -4.980 -6.878 0.128 1.00 0.00 O ATOM 480 CB LEU A 36 -2.994 -7.483 -2.377 1.00 0.00 C ATOM 481 CG LEU A 36 -2.034 -6.829 -3.380 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.885 -7.796 -3.673 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.774 -6.523 -4.689 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.868 -7.974 -1.542 1.00 0.00 O ATOM 0 H LEU A 36 -3.124 -5.433 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.652 -6.191 -2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.451 -7.780 -1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.421 -8.389 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.648 -5.901 -2.958 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.198 -7.339 -4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.353 -8.020 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.284 -8.718 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.086 -6.059 -5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.160 -7.450 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.602 -5.843 -4.489 1.00 0.00 H new