USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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= 1.01 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.92 K(o=0.087,f=-3.3!) USER MOD Set 2.1: A 2 GLN : amide:sc=-0.00013 K(o=-0.00013,f=-2.8!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.532 X(o=-0.53,f=-0.37) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.389 K(o=-0.39,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -91:sc= 0.0744 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -43:sc= -0.162 USER MOD Single : A 24 THR OG1 : rot 14:sc= 1.09 USER MOD Single : A 26 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.3) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.3!,f=0) 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 16 N GLN A 2 -5.190 6.020 -2.122 1.00 0.00 N ATOM 17 CA GLN A 2 -3.979 6.241 -1.398 1.00 0.00 C ATOM 18 C GLN A 2 -2.946 6.775 -2.370 1.00 0.00 C ATOM 19 O GLN A 2 -2.739 6.206 -3.439 1.00 0.00 O ATOM 20 CB GLN A 2 -3.494 4.957 -0.733 1.00 0.00 C ATOM 21 CG GLN A 2 -2.260 5.151 0.126 1.00 0.00 C ATOM 22 CD GLN A 2 -2.474 6.166 1.234 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.241 7.369 1.057 1.00 0.00 O ATOM 24 NE2 GLN A 2 -2.875 5.702 2.374 1.00 0.00 N ATOM 0 HA GLN A 2 -4.149 6.963 -0.600 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.296 4.551 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.278 4.217 -1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.973 4.195 0.564 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.431 5.475 -0.503 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.057 4.704 2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.009 6.334 3.163 1.00 0.00 H new ATOM 33 N SER A 3 -2.333 7.853 -2.017 1.00 0.00 N ATOM 34 CA SER A 3 -1.411 8.524 -2.884 1.00 0.00 C ATOM 35 C SER A 3 -0.005 7.889 -2.836 1.00 0.00 C ATOM 36 O SER A 3 0.263 6.978 -2.032 1.00 0.00 O ATOM 37 CB SER A 3 -1.386 9.996 -2.495 1.00 0.00 C ATOM 38 OG SER A 3 -2.724 10.512 -2.489 1.00 0.00 O ATOM 0 H SER A 3 -2.456 8.302 -1.110 1.00 0.00 H new ATOM 0 HA SER A 3 -1.740 8.423 -3.918 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.935 10.115 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.771 10.558 -3.198 1.00 0.00 H new ATOM 0 HG SER A 3 -2.708 11.459 -2.237 1.00 0.00 H new ATOM 44 N HIS A 4 0.863 8.357 -3.713 1.00 0.00 N ATOM 45 CA HIS A 4 2.231 7.889 -3.823 1.00 0.00 C ATOM 46 C HIS A 4 2.950 8.128 -2.498 1.00 0.00 C ATOM 47 O HIS A 4 2.900 9.237 -1.965 1.00 0.00 O ATOM 48 CB HIS A 4 2.920 8.651 -4.966 1.00 0.00 C ATOM 49 CG HIS A 4 4.274 8.135 -5.358 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.394 8.926 -5.431 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.663 6.909 -5.759 1.00 0.00 C ATOM 52 CE1 HIS A 4 6.406 8.204 -5.860 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.990 6.981 -6.060 1.00 0.00 N ATOM 0 H HIS A 4 0.631 9.090 -4.384 1.00 0.00 H new ATOM 0 HA HIS A 4 2.257 6.822 -4.042 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.272 8.623 -5.842 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.018 9.697 -4.676 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.038 6.031 -5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.412 8.562 -6.020 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.566 6.206 -6.388 1.00 0.00 H new ATOM 62 N TYR A 5 3.577 7.074 -1.973 1.00 0.00 N ATOM 63 CA TYR A 5 4.258 7.082 -0.654 1.00 0.00 C ATOM 64 C TYR A 5 3.289 6.980 0.510 1.00 0.00 C ATOM 65 O TYR A 5 3.668 7.167 1.665 1.00 0.00 O ATOM 66 CB TYR A 5 5.263 8.235 -0.460 1.00 0.00 C ATOM 67 CG TYR A 5 6.627 7.962 -1.045 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.850 8.016 -2.401 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.698 7.653 -0.218 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.099 7.769 -2.928 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.950 7.403 -0.736 1.00 0.00 C ATOM 72 CZ TYR A 5 9.144 7.464 -2.094 1.00 0.00 C ATOM 73 OH TYR A 5 10.396 7.220 -2.626 1.00 0.00 O ATOM 0 H TYR A 5 3.633 6.174 -2.449 1.00 0.00 H new ATOM 0 HA TYR A 5 4.858 6.172 -0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.857 9.138 -0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.369 8.436 0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.032 8.256 -3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.547 7.608 0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.255 7.816 -3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.772 7.161 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 5 11.026 7.020 -1.902 1.00 0.00 H new ATOM 83 N GLY A 6 2.059 6.657 0.211 1.00 0.00 N ATOM 84 CA GLY A 6 1.105 6.403 1.237 1.00 0.00 C ATOM 85 C GLY A 6 0.998 4.918 1.468 1.00 0.00 C ATOM 86 O GLY A 6 1.371 4.124 0.581 1.00 0.00 O ATOM 0 H GLY A 6 1.701 6.565 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.403 6.904 2.158 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.134 6.809 0.954 1.00 0.00 H new ATOM 90 N GLN A 7 0.508 4.532 2.618 1.00 0.00 N ATOM 91 CA GLN A 7 0.372 3.136 2.962 1.00 0.00 C ATOM 92 C GLN A 7 -0.934 2.612 2.402 1.00 0.00 C ATOM 93 O GLN A 7 -2.000 3.053 2.798 1.00 0.00 O ATOM 94 CB GLN A 7 0.411 2.969 4.474 1.00 0.00 C ATOM 95 CG GLN A 7 0.504 1.534 4.972 1.00 0.00 C ATOM 96 CD GLN A 7 0.628 1.481 6.480 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.158 2.399 7.098 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.186 0.414 7.080 1.00 0.00 N ATOM 0 H GLN A 7 0.191 5.175 3.344 1.00 0.00 H new ATOM 0 HA GLN A 7 1.198 2.568 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.264 3.526 4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.485 3.424 4.896 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.381 0.980 4.658 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.365 1.044 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.250 -0.332 6.538 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.276 0.324 8.092 1.00 0.00 H new ATOM 107 N CYS A 8 -0.839 1.711 1.471 1.00 0.00 N ATOM 108 CA CYS A 8 -2.009 1.163 0.811 1.00 0.00 C ATOM 109 C CYS A 8 -2.709 0.083 1.636 1.00 0.00 C ATOM 110 O CYS A 8 -3.863 0.227 1.986 1.00 0.00 O ATOM 111 CB CYS A 8 -1.634 0.657 -0.577 1.00 0.00 C ATOM 112 SG CYS A 8 -0.068 -0.284 -0.607 1.00 0.00 S ATOM 0 H CYS A 8 0.047 1.328 1.140 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.735 1.970 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.437 0.024 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.552 1.506 -1.255 1.00 0.00 H new ATOM 117 N GLY A 9 -2.022 -0.985 1.962 1.00 0.00 N ATOM 118 CA GLY A 9 -2.681 -2.027 2.706 1.00 0.00 C ATOM 119 C GLY A 9 -1.751 -3.093 3.188 1.00 0.00 C ATOM 120 O GLY A 9 -1.651 -4.166 2.581 1.00 0.00 O ATOM 0 H GLY A 9 -1.042 -1.152 1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.190 -1.585 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.448 -2.481 2.079 1.00 0.00 H new ATOM 124 N GLY A 10 -1.062 -2.794 4.255 1.00 0.00 N ATOM 125 CA GLY A 10 -0.187 -3.751 4.875 1.00 0.00 C ATOM 126 C GLY A 10 -0.885 -4.380 6.052 1.00 0.00 C ATOM 127 O GLY A 10 -2.053 -4.042 6.319 1.00 0.00 O ATOM 0 H GLY A 10 -1.091 -1.885 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.099 -4.518 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.731 -3.262 5.201 1.00 0.00 H new ATOM 131 N ILE A 11 -0.208 -5.266 6.758 1.00 0.00 N ATOM 132 CA ILE A 11 -0.795 -5.920 7.919 1.00 0.00 C ATOM 133 C ILE A 11 -1.223 -4.893 8.976 1.00 0.00 C ATOM 134 O ILE A 11 -0.409 -4.084 9.464 1.00 0.00 O ATOM 135 CB ILE A 11 0.153 -6.994 8.546 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.418 -8.121 7.535 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.440 -7.566 9.838 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.384 -9.184 8.023 1.00 0.00 C ATOM 0 H ILE A 11 0.749 -5.551 6.550 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.682 -6.444 7.564 1.00 0.00 H new ATOM 0 HB ILE A 11 1.098 -6.511 8.794 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.530 -8.597 7.282 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.810 -7.684 6.617 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.240 -8.310 10.252 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.582 -6.762 10.560 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.401 -8.033 9.622 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.514 -9.940 7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.347 -8.725 8.248 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.986 -9.652 8.924 1.00 0.00 H new ATOM 150 N GLY A 12 -2.505 -4.895 9.267 1.00 0.00 N ATOM 151 CA GLY A 12 -3.056 -4.016 10.262 1.00 0.00 C ATOM 152 C GLY A 12 -3.700 -2.780 9.668 1.00 0.00 C ATOM 153 O GLY A 12 -4.347 -2.015 10.379 1.00 0.00 O ATOM 0 H GLY A 12 -3.189 -5.505 8.820 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.797 -4.559 10.848 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.266 -3.713 10.949 1.00 0.00 H new ATOM 157 N TYR A 13 -3.546 -2.586 8.380 1.00 0.00 N ATOM 158 CA TYR A 13 -4.076 -1.404 7.731 1.00 0.00 C ATOM 159 C TYR A 13 -5.302 -1.776 6.900 1.00 0.00 C ATOM 160 O TYR A 13 -5.263 -2.733 6.130 1.00 0.00 O ATOM 161 CB TYR A 13 -2.993 -0.781 6.843 1.00 0.00 C ATOM 162 CG TYR A 13 -3.328 0.586 6.299 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.948 1.727 6.986 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.008 0.741 5.104 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.234 2.978 6.500 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.302 1.991 4.613 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.914 3.104 5.316 1.00 0.00 C ATOM 168 OH TYR A 13 -4.193 4.353 4.818 1.00 0.00 O ATOM 0 H TYR A 13 -3.058 -3.230 7.758 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.377 -0.676 8.484 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.069 -0.712 7.416 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.799 -1.452 6.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.417 1.630 7.921 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.313 -0.134 4.548 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.926 3.857 7.046 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.835 2.096 3.680 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.495 4.981 5.100 1.00 0.00 H new ATOM 178 N SER A 14 -6.375 -1.039 7.057 1.00 0.00 N ATOM 179 CA SER A 14 -7.600 -1.311 6.333 1.00 0.00 C ATOM 180 C SER A 14 -8.279 -0.020 5.824 1.00 0.00 C ATOM 181 O SER A 14 -9.480 -0.018 5.495 1.00 0.00 O ATOM 182 CB SER A 14 -8.529 -2.132 7.228 1.00 0.00 C ATOM 183 OG SER A 14 -8.607 -1.566 8.535 1.00 0.00 O ATOM 0 H SER A 14 -6.427 -0.238 7.686 1.00 0.00 H new ATOM 0 HA SER A 14 -7.362 -1.887 5.439 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.524 -2.174 6.785 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.166 -3.158 7.292 1.00 0.00 H new ATOM 0 HG SER A 14 -9.208 -2.106 9.090 1.00 0.00 H new ATOM 189 N GLY A 15 -7.502 1.060 5.746 1.00 0.00 N ATOM 190 CA GLY A 15 -8.002 2.337 5.240 1.00 0.00 C ATOM 191 C GLY A 15 -8.025 2.372 3.711 1.00 0.00 C ATOM 192 O GLY A 15 -8.447 1.394 3.094 1.00 0.00 O ATOM 0 H GLY A 15 -6.522 1.075 6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.008 2.511 5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.374 3.147 5.613 1.00 0.00 H new ATOM 196 N PRO A 16 -7.638 3.502 3.064 1.00 0.00 N ATOM 197 CA PRO A 16 -7.538 3.571 1.595 1.00 0.00 C ATOM 198 C PRO A 16 -6.499 2.580 1.052 1.00 0.00 C ATOM 199 O PRO A 16 -5.292 2.800 1.167 1.00 0.00 O ATOM 200 CB PRO A 16 -7.107 5.019 1.314 1.00 0.00 C ATOM 201 CG PRO A 16 -6.573 5.523 2.610 1.00 0.00 C ATOM 202 CD PRO A 16 -7.338 4.804 3.685 1.00 0.00 C ATOM 0 HA PRO A 16 -8.477 3.307 1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.348 5.060 0.532 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.949 5.622 0.973 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.504 5.326 2.694 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.705 6.602 2.693 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.747 4.691 4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.247 5.339 3.960 1.00 0.00 H new ATOM 210 N THR A 17 -6.990 1.492 0.515 1.00 0.00 N ATOM 211 CA THR A 17 -6.183 0.416 0.024 1.00 0.00 C ATOM 212 C THR A 17 -5.903 0.547 -1.473 1.00 0.00 C ATOM 213 O THR A 17 -4.903 0.013 -1.981 1.00 0.00 O ATOM 214 CB THR A 17 -6.912 -0.895 0.316 1.00 0.00 C ATOM 215 OG1 THR A 17 -8.307 -0.711 0.003 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.771 -1.293 1.781 1.00 0.00 C ATOM 0 H THR A 17 -7.991 1.331 0.407 1.00 0.00 H new ATOM 0 HA THR A 17 -5.216 0.439 0.526 1.00 0.00 H new ATOM 0 HB THR A 17 -6.475 -1.689 -0.290 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.784 -0.406 0.803 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.301 -2.229 1.956 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.716 -1.422 2.023 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.195 -0.513 2.413 1.00 0.00 H new ATOM 224 N VAL A 18 -6.785 1.241 -2.168 1.00 0.00 N ATOM 225 CA VAL A 18 -6.639 1.468 -3.593 1.00 0.00 C ATOM 226 C VAL A 18 -5.724 2.652 -3.826 1.00 0.00 C ATOM 227 O VAL A 18 -5.973 3.747 -3.316 1.00 0.00 O ATOM 228 CB VAL A 18 -8.015 1.721 -4.283 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.847 2.017 -5.771 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.927 0.522 -4.092 1.00 0.00 C ATOM 0 H VAL A 18 -7.620 1.662 -1.762 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.207 0.570 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.467 2.595 -3.814 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.825 2.188 -6.221 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.229 2.906 -5.898 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.367 1.169 -6.259 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.884 0.712 -4.578 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.464 -0.361 -4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.088 0.353 -3.027 1.00 0.00 H new ATOM 240 N CYS A 19 -4.683 2.434 -4.575 1.00 0.00 N ATOM 241 CA CYS A 19 -3.714 3.470 -4.860 1.00 0.00 C ATOM 242 C CYS A 19 -4.212 4.443 -5.924 1.00 0.00 C ATOM 243 O CYS A 19 -5.160 4.154 -6.664 1.00 0.00 O ATOM 244 CB CYS A 19 -2.385 2.855 -5.272 1.00 0.00 C ATOM 245 SG CYS A 19 -1.612 1.845 -3.973 1.00 0.00 S ATOM 0 H CYS A 19 -4.475 1.535 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.568 4.043 -3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.540 2.237 -6.156 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.699 3.652 -5.556 1.00 0.00 H new ATOM 250 N ALA A 20 -3.596 5.603 -5.955 1.00 0.00 N ATOM 251 CA ALA A 20 -3.907 6.631 -6.908 1.00 0.00 C ATOM 252 C ALA A 20 -3.450 6.236 -8.308 1.00 0.00 C ATOM 253 O ALA A 20 -2.604 5.337 -8.474 1.00 0.00 O ATOM 254 CB ALA A 20 -3.266 7.945 -6.486 1.00 0.00 C ATOM 0 H ALA A 20 -2.852 5.858 -5.305 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.989 6.760 -6.934 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.508 8.718 -7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.646 8.237 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.184 7.822 -6.433 1.00 0.00 H new ATOM 260 N SER A 21 -4.010 6.905 -9.294 1.00 0.00 N ATOM 261 CA SER A 21 -3.716 6.674 -10.685 1.00 0.00 C ATOM 262 C SER A 21 -2.220 6.775 -10.953 1.00 0.00 C ATOM 263 O SER A 21 -1.598 7.820 -10.720 1.00 0.00 O ATOM 264 CB SER A 21 -4.469 7.696 -11.519 1.00 0.00 C ATOM 265 OG SER A 21 -5.857 7.652 -11.215 1.00 0.00 O ATOM 0 H SER A 21 -4.699 7.642 -9.142 1.00 0.00 H new ATOM 0 HA SER A 21 -4.032 5.666 -10.955 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.078 8.695 -11.324 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.315 7.495 -12.579 1.00 0.00 H new ATOM 0 HG SER A 21 -6.332 8.316 -11.757 1.00 0.00 H new ATOM 271 N GLY A 22 -1.646 5.683 -11.376 1.00 0.00 N ATOM 272 CA GLY A 22 -0.260 5.660 -11.706 1.00 0.00 C ATOM 273 C GLY A 22 0.556 4.936 -10.680 1.00 0.00 C ATOM 274 O GLY A 22 1.721 4.638 -10.916 1.00 0.00 O ATOM 0 H GLY A 22 -2.128 4.792 -11.499 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.128 5.181 -12.676 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.105 6.682 -11.802 1.00 0.00 H new ATOM 278 N THR A 23 -0.041 4.636 -9.549 1.00 0.00 N ATOM 279 CA THR A 23 0.675 3.975 -8.498 1.00 0.00 C ATOM 280 C THR A 23 0.107 2.591 -8.225 1.00 0.00 C ATOM 281 O THR A 23 -1.095 2.351 -8.423 1.00 0.00 O ATOM 282 CB THR A 23 0.726 4.822 -7.187 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.592 5.123 -6.712 1.00 0.00 O ATOM 284 CG2 THR A 23 1.477 6.123 -7.415 1.00 0.00 C ATOM 0 H THR A 23 -1.018 4.841 -9.340 1.00 0.00 H new ATOM 0 HA THR A 23 1.701 3.861 -8.847 1.00 0.00 H new ATOM 0 HB THR A 23 1.247 4.226 -6.438 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.159 5.388 -7.466 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.500 6.697 -6.489 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.497 5.904 -7.732 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.974 6.703 -8.189 1.00 0.00 H new ATOM 292 N THR A 24 0.966 1.689 -7.827 1.00 0.00 N ATOM 293 CA THR A 24 0.580 0.348 -7.474 1.00 0.00 C ATOM 294 C THR A 24 0.987 0.052 -6.034 1.00 0.00 C ATOM 295 O THR A 24 1.990 0.566 -5.559 1.00 0.00 O ATOM 296 CB THR A 24 1.202 -0.692 -8.441 1.00 0.00 C ATOM 297 OG1 THR A 24 2.622 -0.443 -8.635 1.00 0.00 O ATOM 298 CG2 THR A 24 0.488 -0.686 -9.786 1.00 0.00 C ATOM 0 H THR A 24 1.966 1.868 -7.738 1.00 0.00 H new ATOM 0 HA THR A 24 -0.504 0.271 -7.561 1.00 0.00 H new ATOM 0 HB THR A 24 1.079 -1.674 -7.985 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.940 0.186 -7.954 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.945 -1.425 -10.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.564 -0.931 -9.641 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.571 0.303 -10.238 1.00 0.00 H new ATOM 306 N CYS A 25 0.214 -0.736 -5.346 1.00 0.00 N ATOM 307 CA CYS A 25 0.504 -1.057 -3.964 1.00 0.00 C ATOM 308 C CYS A 25 1.620 -2.087 -3.901 1.00 0.00 C ATOM 309 O CYS A 25 1.488 -3.190 -4.437 1.00 0.00 O ATOM 310 CB CYS A 25 -0.763 -1.585 -3.262 1.00 0.00 C ATOM 311 SG CYS A 25 -0.541 -2.032 -1.500 1.00 0.00 S ATOM 0 H CYS A 25 -0.630 -1.175 -5.715 1.00 0.00 H new ATOM 0 HA CYS A 25 0.829 -0.154 -3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.543 -0.827 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.121 -2.462 -3.802 1.00 0.00 H new ATOM 316 N GLN A 26 2.732 -1.722 -3.316 1.00 0.00 N ATOM 317 CA GLN A 26 3.838 -2.636 -3.169 1.00 0.00 C ATOM 318 C GLN A 26 4.053 -2.935 -1.712 1.00 0.00 C ATOM 319 O GLN A 26 4.082 -2.022 -0.876 1.00 0.00 O ATOM 320 CB GLN A 26 5.115 -2.070 -3.777 1.00 0.00 C ATOM 321 CG GLN A 26 4.993 -1.727 -5.243 1.00 0.00 C ATOM 322 CD GLN A 26 6.302 -1.300 -5.851 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.380 -1.755 -5.443 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.242 -0.413 -6.797 1.00 0.00 N ATOM 0 H GLN A 26 2.897 -0.792 -2.931 1.00 0.00 H new ATOM 0 HA GLN A 26 3.594 -3.554 -3.703 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.402 -1.174 -3.227 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.919 -2.794 -3.649 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.611 -2.593 -5.784 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.262 -0.927 -5.365 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.337 -0.060 -7.108 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.100 -0.069 -7.229 1.00 0.00 H new ATOM 333 N VAL A 27 4.201 -4.185 -1.395 1.00 0.00 N ATOM 334 CA VAL A 27 4.394 -4.596 -0.034 1.00 0.00 C ATOM 335 C VAL A 27 5.880 -4.520 0.282 1.00 0.00 C ATOM 336 O VAL A 27 6.651 -5.426 -0.064 1.00 0.00 O ATOM 337 CB VAL A 27 3.852 -6.035 0.214 1.00 0.00 C ATOM 338 CG1 VAL A 27 3.971 -6.424 1.678 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.406 -6.158 -0.249 1.00 0.00 C ATOM 0 H VAL A 27 4.192 -4.950 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 27 3.835 -3.931 0.624 1.00 0.00 H new ATOM 0 HB VAL A 27 4.464 -6.722 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.584 -7.433 1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.018 -6.391 1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.396 -5.727 2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.050 -7.172 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.786 -5.450 0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.346 -5.940 -1.315 1.00 0.00 H new ATOM 349 N LEU A 28 6.291 -3.400 0.856 1.00 0.00 N ATOM 350 CA LEU A 28 7.692 -3.168 1.185 1.00 0.00 C ATOM 351 C LEU A 28 8.067 -3.983 2.398 1.00 0.00 C ATOM 352 O LEU A 28 9.144 -4.564 2.479 1.00 0.00 O ATOM 353 CB LEU A 28 7.954 -1.683 1.493 1.00 0.00 C ATOM 354 CG LEU A 28 7.545 -0.647 0.437 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.951 0.739 0.885 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.166 -0.945 -0.902 1.00 0.00 C ATOM 0 H LEU A 28 5.670 -2.631 1.106 1.00 0.00 H new ATOM 0 HA LEU A 28 8.292 -3.462 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.436 -1.438 2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.021 -1.564 1.682 1.00 0.00 H new ATOM 0 HG LEU A 28 6.462 -0.697 0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.656 1.467 0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.458 0.976 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.032 0.775 1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.854 -0.190 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.252 -0.932 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.842 -1.929 -1.242 1.00 0.00 H new ATOM 368 N ASN A 29 7.173 -4.012 3.335 1.00 0.00 N ATOM 369 CA ASN A 29 7.350 -4.725 4.571 1.00 0.00 C ATOM 370 C ASN A 29 6.024 -5.372 4.864 1.00 0.00 C ATOM 371 O ASN A 29 5.031 -4.959 4.277 1.00 0.00 O ATOM 372 CB ASN A 29 7.702 -3.767 5.727 1.00 0.00 C ATOM 373 CG ASN A 29 8.947 -2.923 5.519 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.769 -1.693 5.087 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.058 -3.356 5.799 1.00 0.00 N flip ATOM 0 H ASN A 29 6.276 -3.531 3.265 1.00 0.00 H new ATOM 0 HA ASN A 29 8.164 -5.445 4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.856 -3.100 5.894 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.830 -4.354 6.636 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.163 -4.315 6.132 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.878 -2.758 5.700 1.00 0.00 H new ATOM 382 N PRO A 30 5.951 -6.370 5.761 1.00 0.00 N ATOM 383 CA PRO A 30 4.688 -7.049 6.073 1.00 0.00 C ATOM 384 C PRO A 30 3.581 -6.073 6.498 1.00 0.00 C ATOM 385 O PRO A 30 2.434 -6.182 6.045 1.00 0.00 O ATOM 386 CB PRO A 30 5.057 -7.983 7.229 1.00 0.00 C ATOM 387 CG PRO A 30 6.510 -8.237 7.046 1.00 0.00 C ATOM 388 CD PRO A 30 7.080 -6.950 6.524 1.00 0.00 C ATOM 0 HA PRO A 30 4.284 -7.567 5.204 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.852 -7.521 8.195 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.483 -8.909 7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.980 -8.521 7.987 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.680 -9.054 6.345 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.400 -6.293 7.333 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.950 -7.122 5.890 1.00 0.00 H new ATOM 396 N TYR A 31 3.920 -5.102 7.328 1.00 0.00 N ATOM 397 CA TYR A 31 2.916 -4.162 7.792 1.00 0.00 C ATOM 398 C TYR A 31 2.897 -2.916 6.920 1.00 0.00 C ATOM 399 O TYR A 31 1.861 -2.251 6.792 1.00 0.00 O ATOM 400 CB TYR A 31 3.179 -3.758 9.254 1.00 0.00 C ATOM 401 CG TYR A 31 3.084 -4.879 10.272 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.032 -5.885 10.323 1.00 0.00 C ATOM 403 CD2 TYR A 31 2.052 -4.912 11.194 1.00 0.00 C ATOM 404 CE1 TYR A 31 3.953 -6.888 11.256 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.964 -5.913 12.129 1.00 0.00 C ATOM 406 CZ TYR A 31 2.916 -6.898 12.155 1.00 0.00 C ATOM 407 OH TYR A 31 2.840 -7.897 13.098 1.00 0.00 O ATOM 0 H TYR A 31 4.861 -4.945 7.688 1.00 0.00 H new ATOM 0 HA TYR A 31 1.947 -4.657 7.727 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.174 -3.318 9.317 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.468 -2.979 9.530 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.849 -5.881 9.616 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.302 -4.135 11.177 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.703 -7.665 11.283 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.150 -5.924 12.839 1.00 0.00 H new ATOM 0 HH TYR A 31 2.048 -7.758 13.658 1.00 0.00 H new ATOM 417 N TYR A 32 4.012 -2.607 6.293 1.00 0.00 N ATOM 418 CA TYR A 32 4.062 -1.438 5.469 1.00 0.00 C ATOM 419 C TYR A 32 3.997 -1.760 3.984 1.00 0.00 C ATOM 420 O TYR A 32 4.927 -2.330 3.409 1.00 0.00 O ATOM 421 CB TYR A 32 5.290 -0.590 5.760 1.00 0.00 C ATOM 422 CG TYR A 32 5.215 0.761 5.108 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.297 1.692 5.550 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.036 1.099 4.047 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.191 2.920 4.963 1.00 0.00 C ATOM 426 CE2 TYR A 32 5.941 2.336 3.446 1.00 0.00 C ATOM 427 CZ TYR A 32 5.007 3.247 3.914 1.00 0.00 C ATOM 428 OH TYR A 32 4.890 4.487 3.331 1.00 0.00 O ATOM 0 H TYR A 32 4.878 -3.144 6.342 1.00 0.00 H new ATOM 0 HA TYR A 32 3.171 -0.864 5.724 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.396 -0.466 6.838 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.181 -1.112 5.410 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.649 1.444 6.378 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.761 0.385 3.685 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.465 3.632 5.326 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.587 2.592 2.620 1.00 0.00 H new ATOM 0 HH TYR A 32 4.588 5.136 4.000 1.00 0.00 H new ATOM 438 N SER A 33 2.951 -1.350 3.370 1.00 0.00 N ATOM 439 CA SER A 33 2.798 -1.464 1.956 1.00 0.00 C ATOM 440 C SER A 33 2.603 -0.052 1.439 1.00 0.00 C ATOM 441 O SER A 33 1.853 0.707 2.039 1.00 0.00 O ATOM 442 CB SER A 33 1.603 -2.354 1.650 1.00 0.00 C ATOM 443 OG SER A 33 1.741 -3.604 2.311 1.00 0.00 O ATOM 0 H SER A 33 2.157 -0.916 3.840 1.00 0.00 H new ATOM 0 HA SER A 33 3.663 -1.921 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.684 -1.864 1.971 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.522 -2.510 0.574 1.00 0.00 H new ATOM 0 HG SER A 33 0.966 -4.168 2.109 1.00 0.00 H new ATOM 449 N GLN A 34 3.269 0.304 0.376 1.00 0.00 N ATOM 450 CA GLN A 34 3.283 1.675 -0.089 1.00 0.00 C ATOM 451 C GLN A 34 2.864 1.755 -1.550 1.00 0.00 C ATOM 452 O GLN A 34 3.178 0.862 -2.341 1.00 0.00 O ATOM 453 CB GLN A 34 4.696 2.234 0.096 1.00 0.00 C ATOM 454 CG GLN A 34 4.869 3.701 -0.243 1.00 0.00 C ATOM 455 CD GLN A 34 6.284 4.188 0.001 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.129 4.141 -0.876 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.552 4.651 1.178 1.00 0.00 N ATOM 0 H GLN A 34 3.817 -0.340 -0.195 1.00 0.00 H new ATOM 0 HA GLN A 34 2.571 2.265 0.489 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.995 2.081 1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.381 1.653 -0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.607 3.863 -1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.176 4.293 0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.825 4.678 1.893 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.490 4.989 1.392 1.00 0.00 H new ATOM 466 N CYS A 35 2.127 2.790 -1.888 1.00 0.00 N ATOM 467 CA CYS A 35 1.728 3.024 -3.257 1.00 0.00 C ATOM 468 C CYS A 35 2.881 3.598 -4.063 1.00 0.00 C ATOM 469 O CYS A 35 3.318 4.752 -3.843 1.00 0.00 O ATOM 470 CB CYS A 35 0.504 3.933 -3.336 1.00 0.00 C ATOM 471 SG CYS A 35 -0.992 3.213 -2.600 1.00 0.00 S ATOM 0 H CYS A 35 1.790 3.489 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 35 1.452 2.063 -3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.728 4.874 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.306 4.170 -4.381 1.00 0.00 H new ATOM 476 N LEU A 36 3.380 2.780 -4.955 1.00 0.00 N ATOM 477 CA LEU A 36 4.462 3.083 -5.840 1.00 0.00 C ATOM 478 C LEU A 36 4.080 2.573 -7.219 1.00 0.00 C ATOM 479 O LEU A 36 4.237 1.374 -7.498 1.00 0.00 O ATOM 480 CB LEU A 36 5.747 2.401 -5.360 1.00 0.00 C ATOM 481 CG LEU A 36 6.270 2.815 -3.988 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.426 1.928 -3.579 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.714 4.265 -4.010 1.00 0.00 C ATOM 484 OXT LEU A 36 3.555 3.352 -8.012 1.00 0.00 O ATOM 0 H LEU A 36 3.018 1.835 -5.085 1.00 0.00 H new ATOM 0 HA LEU A 36 4.645 4.157 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.577 1.324 -5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.529 2.593 -6.095 1.00 0.00 H new ATOM 0 HG LEU A 36 5.465 2.704 -3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.790 2.234 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.091 0.892 -3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.230 2.019 -4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.085 4.547 -3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.508 4.391 -4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.869 4.900 -4.275 1.00 0.00 H new