USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 Single : A 8 LYS NZ :NH3+ 151:sc= -2.31! (180deg=-3.36!) USER MOD Single : A 12 ASN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 13 SER OG : rot -150:sc= -1.72 USER MOD Single : A 15 GLN : amide:sc= -0.859 X(o=-0.86,f=-0.44) USER MOD Single : A 17 SER OG : rot -60:sc= 0.559 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc=-0.00199 (180deg=-0.00199) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 1.585 7.020 11.581 1.00 0.00 N ATOM 60 CA PRO A 6 1.788 5.563 11.616 1.00 0.00 C ATOM 61 C PRO A 6 0.573 4.811 11.089 1.00 0.00 C ATOM 62 O PRO A 6 0.665 3.638 10.729 1.00 0.00 O ATOM 63 CB PRO A 6 2.075 5.269 13.088 1.00 0.00 C ATOM 64 CG PRO A 6 1.488 6.424 13.824 1.00 0.00 C ATOM 65 CD PRO A 6 1.683 7.612 12.914 1.00 0.00 C ATOM 0 HA PRO A 6 2.602 5.232 10.970 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.621 4.328 13.400 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.146 5.184 13.274 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.432 6.260 14.037 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.986 6.575 14.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.920 8.374 13.075 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.650 8.090 13.074 1.00 0.00 H new ATOM 73 N ALA A 7 -0.558 5.507 11.004 1.00 0.00 N ATOM 74 CA ALA A 7 -1.779 4.920 10.475 1.00 0.00 C ATOM 75 C ALA A 7 -1.507 4.398 9.072 1.00 0.00 C ATOM 76 O ALA A 7 -2.083 3.402 8.637 1.00 0.00 O ATOM 77 CB ALA A 7 -2.872 5.981 10.424 1.00 0.00 C ATOM 0 H ALA A 7 -0.651 6.480 11.296 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.105 4.101 11.116 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.787 5.542 10.028 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.057 6.361 11.429 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.554 6.800 9.779 1.00 0.00 H new ATOM 83 N LYS A 8 -0.617 5.097 8.372 1.00 0.00 N ATOM 84 CA LYS A 8 -0.237 4.744 7.010 1.00 0.00 C ATOM 85 C LYS A 8 0.201 3.282 6.931 1.00 0.00 C ATOM 86 O LYS A 8 0.132 2.662 5.869 1.00 0.00 O ATOM 87 CB LYS A 8 0.891 5.670 6.547 1.00 0.00 C ATOM 88 CG LYS A 8 2.228 5.303 7.192 1.00 0.00 C ATOM 89 CD LYS A 8 3.186 4.693 6.165 1.00 0.00 C ATOM 90 CE LYS A 8 4.494 4.230 6.810 1.00 0.00 C ATOM 91 NZ LYS A 8 4.269 3.721 8.194 1.00 0.00 N ATOM 0 H LYS A 8 -0.140 5.923 8.734 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.099 4.868 6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.984 5.616 5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.639 6.701 6.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.679 6.192 7.632 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.062 4.595 8.004 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.703 3.847 5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.404 5.428 5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.944 3.446 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.202 5.059 6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.985 3.001 8.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.344 4.508 8.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.321 3.298 8.259 1.00 0.00 H new ATOM 105 N ALA A 9 0.656 2.741 8.057 1.00 0.00 N ATOM 106 CA ALA A 9 1.112 1.355 8.112 1.00 0.00 C ATOM 107 C ALA A 9 -0.065 0.411 8.311 1.00 0.00 C ATOM 108 O ALA A 9 -0.315 -0.467 7.484 1.00 0.00 O ATOM 109 CB ALA A 9 2.116 1.179 9.248 1.00 0.00 C ATOM 0 H ALA A 9 0.719 3.241 8.944 1.00 0.00 H new ATOM 0 HA ALA A 9 1.596 1.114 7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.450 0.142 9.281 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.973 1.831 9.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.643 1.438 10.195 1.00 0.00 H new ATOM 115 N ALA A 10 -0.787 0.592 9.413 1.00 0.00 N ATOM 116 CA ALA A 10 -1.941 -0.249 9.722 1.00 0.00 C ATOM 117 C ALA A 10 -2.869 -0.342 8.518 1.00 0.00 C ATOM 118 O ALA A 10 -3.549 -1.349 8.324 1.00 0.00 O ATOM 119 CB ALA A 10 -2.698 0.322 10.917 1.00 0.00 C ATOM 0 H ALA A 10 -0.594 1.314 10.108 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.586 -1.250 9.968 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.557 -0.311 11.140 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.038 0.356 11.783 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.042 1.330 10.682 1.00 0.00 H new ATOM 125 N PHE A 11 -2.890 0.711 7.706 1.00 0.00 N ATOM 126 CA PHE A 11 -3.734 0.735 6.516 1.00 0.00 C ATOM 127 C PHE A 11 -3.243 -0.310 5.521 1.00 0.00 C ATOM 128 O PHE A 11 -4.032 -1.080 4.975 1.00 0.00 O ATOM 129 CB PHE A 11 -3.720 2.125 5.876 1.00 0.00 C ATOM 130 CG PHE A 11 -5.022 2.464 5.164 1.00 0.00 C ATOM 131 CD1 PHE A 11 -6.231 2.135 5.764 1.00 0.00 C ATOM 132 CD2 PHE A 11 -5.026 3.101 3.918 1.00 0.00 C ATOM 133 CE1 PHE A 11 -7.427 2.432 5.135 1.00 0.00 C ATOM 134 CE2 PHE A 11 -6.229 3.395 3.297 1.00 0.00 C ATOM 135 CZ PHE A 11 -7.426 3.061 3.903 1.00 0.00 C ATOM 0 H PHE A 11 -2.335 1.555 7.849 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.759 0.503 6.804 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.528 2.872 6.646 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.897 2.183 5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.237 1.645 6.726 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.093 3.363 3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.363 2.172 5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.232 3.887 2.336 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.361 3.291 3.414 1.00 0.00 H new ATOM 145 N ASN A 12 -1.932 -0.337 5.299 1.00 0.00 N ATOM 146 CA ASN A 12 -1.330 -1.296 4.379 1.00 0.00 C ATOM 147 C ASN A 12 -1.411 -2.706 4.956 1.00 0.00 C ATOM 148 O ASN A 12 -1.612 -3.675 4.223 1.00 0.00 O ATOM 149 CB ASN A 12 0.127 -0.922 4.117 1.00 0.00 C ATOM 150 CG ASN A 12 0.705 -1.799 3.014 1.00 0.00 C ATOM 151 OD1 ASN A 12 1.703 -2.490 3.217 1.00 0.00 O ATOM 152 ND2 ASN A 12 0.080 -1.769 1.844 1.00 0.00 N ATOM 0 H ASN A 12 -1.266 0.295 5.744 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.879 -1.271 3.438 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.195 0.127 3.830 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.711 -1.041 5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.424 -2.334 1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.744 -1.181 1.721 1.00 0.00 H new ATOM 159 N SER A 13 -1.257 -2.816 6.274 1.00 0.00 N ATOM 160 CA SER A 13 -1.315 -4.105 6.952 1.00 0.00 C ATOM 161 C SER A 13 -2.593 -4.841 6.578 1.00 0.00 C ATOM 162 O SER A 13 -2.614 -6.069 6.496 1.00 0.00 O ATOM 163 CB SER A 13 -1.259 -3.895 8.460 1.00 0.00 C ATOM 164 OG SER A 13 -0.536 -2.710 8.764 1.00 0.00 O ATOM 0 H SER A 13 -1.091 -2.023 6.894 1.00 0.00 H new ATOM 0 HA SER A 13 -0.461 -4.707 6.640 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.270 -3.827 8.863 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.783 -4.752 8.936 1.00 0.00 H new ATOM 0 HG SER A 13 -0.098 -2.809 9.635 1.00 0.00 H new ATOM 170 N LEU A 14 -3.660 -4.082 6.348 1.00 0.00 N ATOM 171 CA LEU A 14 -4.947 -4.663 5.979 1.00 0.00 C ATOM 172 C LEU A 14 -4.792 -5.578 4.770 1.00 0.00 C ATOM 173 O LEU A 14 -5.603 -6.478 4.553 1.00 0.00 O ATOM 174 CB LEU A 14 -5.950 -3.553 5.669 1.00 0.00 C ATOM 175 CG LEU A 14 -7.300 -4.119 5.226 1.00 0.00 C ATOM 176 CD1 LEU A 14 -7.803 -5.186 6.200 1.00 0.00 C ATOM 177 CD2 LEU A 14 -8.341 -3.008 5.074 1.00 0.00 C ATOM 0 H LEU A 14 -3.659 -3.064 6.410 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.316 -5.254 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.089 -2.930 6.553 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.550 -2.909 4.885 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.151 -4.588 4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.764 -5.568 5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.084 -6.004 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.920 -4.748 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.291 -3.440 4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.473 -2.500 6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.002 -2.291 4.326 1.00 0.00 H new ATOM 189 N GLN A 15 -3.744 -5.346 3.988 1.00 0.00 N ATOM 190 CA GLN A 15 -3.479 -6.155 2.800 1.00 0.00 C ATOM 191 C GLN A 15 -2.817 -7.471 3.193 1.00 0.00 C ATOM 192 O GLN A 15 -2.986 -8.488 2.521 1.00 0.00 O ATOM 193 CB GLN A 15 -2.574 -5.395 1.829 1.00 0.00 C ATOM 194 CG GLN A 15 -2.927 -5.720 0.379 1.00 0.00 C ATOM 195 CD GLN A 15 -4.371 -5.329 0.080 1.00 0.00 C ATOM 196 OE1 GLN A 15 -5.106 -6.086 -0.554 1.00 0.00 O ATOM 197 NE2 GLN A 15 -4.787 -4.148 0.534 1.00 0.00 N ATOM 0 H GLN A 15 -3.063 -4.605 4.154 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.429 -6.366 2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.672 -4.323 1.999 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.532 -5.654 2.020 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.253 -5.189 -0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.787 -6.785 0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.148 -3.548 1.056 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.745 -3.843 0.360 1.00 0.00 H new ATOM 206 N ALA A 16 -2.063 -7.442 4.288 1.00 0.00 N ATOM 207 CA ALA A 16 -1.370 -8.629 4.780 1.00 0.00 C ATOM 208 C ALA A 16 -2.353 -9.604 5.417 1.00 0.00 C ATOM 209 O ALA A 16 -2.082 -10.801 5.510 1.00 0.00 O ATOM 210 CB ALA A 16 -0.314 -8.219 5.802 1.00 0.00 C ATOM 0 H ALA A 16 -1.916 -6.606 4.854 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.890 -9.125 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.202 -9.107 6.168 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.406 -7.548 5.332 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.794 -7.709 6.637 1.00 0.00 H new ATOM 216 N SER A 17 -3.493 -9.085 5.863 1.00 0.00 N ATOM 217 CA SER A 17 -4.515 -9.909 6.502 1.00 0.00 C ATOM 218 C SER A 17 -5.195 -10.813 5.481 1.00 0.00 C ATOM 219 O SER A 17 -5.283 -12.026 5.672 1.00 0.00 O ATOM 220 CB SER A 17 -5.553 -9.015 7.170 1.00 0.00 C ATOM 221 OG SER A 17 -6.269 -8.274 6.193 1.00 0.00 O ATOM 0 H SER A 17 -3.733 -8.096 5.794 1.00 0.00 H new ATOM 0 HA SER A 17 -4.035 -10.535 7.254 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.244 -9.623 7.754 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.062 -8.334 7.865 1.00 0.00 H new ATOM 0 HG SER A 17 -5.646 -7.711 5.688 1.00 0.00 H new ATOM 227 N ALA A 18 -5.686 -10.212 4.403 1.00 0.00 N ATOM 228 CA ALA A 18 -6.377 -10.952 3.347 1.00 0.00 C ATOM 229 C ALA A 18 -5.602 -12.205 2.948 1.00 0.00 C ATOM 230 O ALA A 18 -6.197 -13.243 2.654 1.00 0.00 O ATOM 231 CB ALA A 18 -6.565 -10.053 2.128 1.00 0.00 C ATOM 0 H ALA A 18 -5.619 -9.208 4.235 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.349 -11.263 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.080 -10.607 1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.158 -9.182 2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.591 -9.727 1.763 1.00 0.00 H new ATOM 237 N THR A 19 -4.278 -12.105 2.930 1.00 0.00 N ATOM 238 CA THR A 19 -3.428 -13.234 2.553 1.00 0.00 C ATOM 239 C THR A 19 -3.743 -14.466 3.396 1.00 0.00 C ATOM 240 O THR A 19 -3.778 -15.584 2.883 1.00 0.00 O ATOM 241 CB THR A 19 -1.959 -12.859 2.710 1.00 0.00 C ATOM 242 OG1 THR A 19 -1.778 -11.477 2.442 1.00 0.00 O ATOM 243 CG2 THR A 19 -1.086 -13.693 1.778 1.00 0.00 C ATOM 0 H THR A 19 -3.768 -11.255 3.171 1.00 0.00 H new ATOM 0 HA THR A 19 -3.629 -13.475 1.509 1.00 0.00 H new ATOM 0 HB THR A 19 -1.659 -13.065 3.737 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.832 -11.245 2.547 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.042 -13.409 1.907 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.206 -14.750 2.016 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.385 -13.517 0.745 1.00 0.00 H new ATOM 251 N GLU A 20 -3.957 -14.261 4.692 1.00 0.00 N ATOM 252 CA GLU A 20 -4.252 -15.352 5.605 1.00 0.00 C ATOM 253 C GLU A 20 -5.532 -16.081 5.204 1.00 0.00 C ATOM 254 O GLU A 20 -5.736 -17.237 5.578 1.00 0.00 O ATOM 255 CB GLU A 20 -4.391 -14.791 7.017 1.00 0.00 C ATOM 256 CG GLU A 20 -3.057 -14.781 7.771 1.00 0.00 C ATOM 257 CD GLU A 20 -1.944 -14.204 6.901 1.00 0.00 C ATOM 258 OE1 GLU A 20 -1.805 -12.963 6.856 1.00 0.00 O ATOM 259 OE2 GLU A 20 -1.214 -14.994 6.266 1.00 0.00 O ATOM 0 H GLU A 20 -3.931 -13.341 5.133 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.435 -16.073 5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.785 -13.776 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.116 -15.386 7.573 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.154 -14.191 8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.798 -15.796 8.074 1.00 0.00 H new ATOM 266 N TYR A 21 -6.395 -15.408 4.449 1.00 0.00 N ATOM 267 CA TYR A 21 -7.655 -16.005 4.013 1.00 0.00 C ATOM 268 C TYR A 21 -7.489 -16.683 2.658 1.00 0.00 C ATOM 269 O TYR A 21 -8.157 -17.673 2.365 1.00 0.00 O ATOM 270 CB TYR A 21 -8.736 -14.933 3.929 1.00 0.00 C ATOM 271 CG TYR A 21 -9.469 -14.739 5.232 1.00 0.00 C ATOM 272 CD1 TYR A 21 -8.891 -13.997 6.249 1.00 0.00 C ATOM 273 CD2 TYR A 21 -10.719 -15.302 5.416 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.564 -13.819 7.446 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.391 -15.124 6.614 1.00 0.00 C ATOM 276 CZ TYR A 21 -10.810 -14.383 7.622 1.00 0.00 C ATOM 277 OH TYR A 21 -11.476 -14.207 8.813 1.00 0.00 O ATOM 0 H TYR A 21 -6.247 -14.452 4.127 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.952 -16.759 4.743 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.282 -13.989 3.629 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.451 -15.204 3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.915 -13.557 6.108 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.172 -15.881 4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.114 -13.240 8.239 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.367 -15.564 6.758 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.341 -14.667 8.775 1.00 0.00 H new ATOM 287 N ILE A 22 -6.600 -16.140 1.833 1.00 0.00 N ATOM 288 CA ILE A 22 -6.347 -16.681 0.513 1.00 0.00 C ATOM 289 C ILE A 22 -5.437 -17.904 0.610 1.00 0.00 C ATOM 290 O ILE A 22 -5.458 -18.774 -0.260 1.00 0.00 O ATOM 291 CB ILE A 22 -5.699 -15.587 -0.344 1.00 0.00 C ATOM 292 CG1 ILE A 22 -6.682 -14.433 -0.601 1.00 0.00 C ATOM 293 CG2 ILE A 22 -5.177 -16.146 -1.660 1.00 0.00 C ATOM 294 CD1 ILE A 22 -6.015 -13.300 -1.394 1.00 0.00 C ATOM 0 H ILE A 22 -6.041 -15.318 2.063 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.282 -16.998 0.052 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.849 -15.197 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.547 -14.804 -1.151 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.050 -14.047 0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.724 -15.343 -2.242 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.430 -16.914 -1.458 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.002 -16.582 -2.223 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.735 -12.499 -1.560 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.165 -12.913 -0.831 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.670 -13.682 -2.355 1.00 0.00 H new ATOM 306 N GLY A 23 -4.637 -17.965 1.672 1.00 0.00 N ATOM 307 CA GLY A 23 -3.720 -19.084 1.874 1.00 0.00 C ATOM 308 C GLY A 23 -3.723 -19.536 3.328 1.00 0.00 C ATOM 309 O GLY A 23 -2.669 -19.657 3.952 1.00 0.00 O ATOM 0 H GLY A 23 -4.605 -17.255 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.008 -19.915 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.712 -18.790 1.583 1.00 0.00 H new ATOM 313 N TYR A 24 -4.914 -19.789 3.864 1.00 0.00 N ATOM 314 CA TYR A 24 -5.055 -20.231 5.243 1.00 0.00 C ATOM 315 C TYR A 24 -4.586 -21.675 5.396 1.00 0.00 C ATOM 316 O TYR A 24 -4.189 -22.096 6.482 1.00 0.00 O ATOM 317 CB TYR A 24 -6.509 -20.076 5.684 1.00 0.00 C ATOM 318 CG TYR A 24 -7.423 -21.140 5.135 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.361 -22.422 5.638 1.00 0.00 C ATOM 320 CD2 TYR A 24 -8.328 -20.831 4.138 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.203 -23.403 5.147 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.172 -21.811 3.642 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.106 -23.093 4.150 1.00 0.00 C ATOM 324 OH TYR A 24 -9.947 -24.066 3.660 1.00 0.00 O ATOM 0 H TYR A 24 -5.796 -19.694 3.360 1.00 0.00 H new ATOM 0 HA TYR A 24 -4.427 -19.611 5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.554 -20.097 6.773 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.873 -19.098 5.369 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.653 -22.661 6.418 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.377 -19.826 3.746 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.154 -24.407 5.542 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.879 -21.573 2.861 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.520 -23.683 2.964 1.00 0.00 H new ATOM 334 N ALA A 25 -4.630 -22.428 4.300 1.00 0.00 N ATOM 335 CA ALA A 25 -4.207 -23.825 4.315 1.00 0.00 C ATOM 336 C ALA A 25 -2.805 -23.943 4.898 1.00 0.00 C ATOM 337 O ALA A 25 -2.562 -24.751 5.794 1.00 0.00 O ATOM 338 CB ALA A 25 -4.229 -24.397 2.894 1.00 0.00 C ATOM 0 H ALA A 25 -4.954 -22.095 3.392 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.898 -24.393 4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.912 -25.440 2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.240 -24.334 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.551 -23.825 2.261 1.00 0.00 H new ATOM 344 N TRP A 26 -1.885 -23.130 4.389 1.00 0.00 N ATOM 345 CA TRP A 26 -0.511 -23.142 4.866 1.00 0.00 C ATOM 346 C TRP A 26 -0.479 -22.828 6.356 1.00 0.00 C ATOM 347 O TRP A 26 0.184 -23.518 7.130 1.00 0.00 O ATOM 348 CB TRP A 26 0.313 -22.118 4.095 1.00 0.00 C ATOM 349 CG TRP A 26 1.159 -22.745 3.029 1.00 0.00 C ATOM 350 CD1 TRP A 26 1.189 -22.408 1.703 1.00 0.00 C ATOM 351 CD2 TRP A 26 2.105 -23.824 3.195 1.00 0.00 C ATOM 352 NE1 TRP A 26 2.089 -23.213 1.064 1.00 0.00 N ATOM 353 CE2 TRP A 26 2.664 -24.084 1.938 1.00 0.00 C ATOM 354 CE3 TRP A 26 2.528 -24.590 4.283 1.00 0.00 C ATOM 355 CZ2 TRP A 26 3.617 -25.071 1.747 1.00 0.00 C ATOM 356 CZ3 TRP A 26 3.483 -25.581 4.098 1.00 0.00 C ATOM 357 CH2 TRP A 26 4.023 -25.819 2.841 1.00 0.00 C ATOM 0 H TRP A 26 -2.068 -22.455 3.646 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.084 -24.132 4.705 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.356 -21.387 3.640 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.954 -21.575 4.790 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.598 -21.633 1.238 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.301 -23.168 0.067 1.00 0.00 H new ATOM 0 HE3 TRP A 26 2.114 -24.412 5.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 4.034 -25.254 0.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.809 -26.173 4.941 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.765 -26.593 2.715 1.00 0.00 H new ATOM 368 N ALA A 27 -1.209 -21.790 6.752 1.00 0.00 N ATOM 369 CA ALA A 27 -1.274 -21.395 8.155 1.00 0.00 C ATOM 370 C ALA A 27 -1.793 -22.558 8.988 1.00 0.00 C ATOM 371 O ALA A 27 -1.219 -22.900 10.022 1.00 0.00 O ATOM 372 CB ALA A 27 -2.188 -20.184 8.317 1.00 0.00 C ATOM 0 H ALA A 27 -1.763 -21.208 6.123 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.275 -21.126 8.499 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.229 -19.897 9.368 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.798 -19.353 7.729 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.190 -20.435 7.970 1.00 0.00 H new ATOM 378 N MET A 28 -2.878 -23.174 8.522 1.00 0.00 N ATOM 379 CA MET A 28 -3.471 -24.311 9.209 1.00 0.00 C ATOM 380 C MET A 28 -2.408 -25.376 9.437 1.00 0.00 C ATOM 381 O MET A 28 -2.302 -25.942 10.524 1.00 0.00 O ATOM 382 CB MET A 28 -4.615 -24.881 8.359 1.00 0.00 C ATOM 383 CG MET A 28 -5.808 -25.373 9.187 1.00 0.00 C ATOM 384 SD MET A 28 -5.330 -26.191 10.724 1.00 0.00 S ATOM 385 CE MET A 28 -6.540 -25.505 11.865 1.00 0.00 C ATOM 0 H MET A 28 -3.363 -22.900 7.668 1.00 0.00 H new ATOM 0 HA MET A 28 -3.868 -23.992 10.173 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.957 -24.114 7.664 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.234 -25.708 7.759 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.452 -24.525 9.421 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.397 -26.064 8.585 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.375 -25.916 12.861 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.435 -24.421 11.898 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.544 -25.763 11.529 1.00 0.00 H new ATOM 395 N VAL A 29 -1.611 -25.632 8.405 1.00 0.00 N ATOM 396 CA VAL A 29 -0.541 -26.617 8.487 1.00 0.00 C ATOM 397 C VAL A 29 0.464 -26.185 9.545 1.00 0.00 C ATOM 398 O VAL A 29 0.904 -26.989 10.366 1.00 0.00 O ATOM 399 CB VAL A 29 0.142 -26.754 7.128 1.00 0.00 C ATOM 400 CG1 VAL A 29 1.355 -27.676 7.216 1.00 0.00 C ATOM 401 CG2 VAL A 29 -0.846 -27.273 6.089 1.00 0.00 C ATOM 0 H VAL A 29 -1.687 -25.169 7.499 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.956 -27.585 8.766 1.00 0.00 H new ATOM 0 HB VAL A 29 0.489 -25.767 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.823 -27.756 6.235 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.072 -27.267 7.928 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.037 -28.664 7.548 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.345 -27.366 5.125 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.221 -28.249 6.399 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.679 -26.576 5.999 1.00 0.00 H new ATOM 411 N VAL A 30 0.812 -24.904 9.524 1.00 0.00 N ATOM 412 CA VAL A 30 1.752 -24.353 10.489 1.00 0.00 C ATOM 413 C VAL A 30 1.141 -24.413 11.879 1.00 0.00 C ATOM 414 O VAL A 30 1.824 -24.706 12.860 1.00 0.00 O ATOM 415 CB VAL A 30 2.091 -22.914 10.117 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.995 -22.280 11.168 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.750 -22.859 8.741 1.00 0.00 C ATOM 0 H VAL A 30 0.456 -24.228 8.848 1.00 0.00 H new ATOM 0 HA VAL A 30 2.671 -24.939 10.480 1.00 0.00 H new ATOM 0 HB VAL A 30 1.162 -22.345 10.080 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.223 -21.254 10.880 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.488 -22.282 12.133 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.921 -22.850 11.243 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.985 -21.824 8.491 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.668 -23.447 8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.068 -23.266 7.994 1.00 0.00 H new ATOM 427 N VAL A 31 -0.160 -24.151 11.950 1.00 0.00 N ATOM 428 CA VAL A 31 -0.884 -24.195 13.212 1.00 0.00 C ATOM 429 C VAL A 31 -0.749 -25.595 13.807 1.00 0.00 C ATOM 430 O VAL A 31 -0.282 -25.766 14.932 1.00 0.00 O ATOM 431 CB VAL A 31 -2.356 -23.798 12.963 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.354 -24.769 13.602 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.609 -22.382 13.473 1.00 0.00 C ATOM 0 H VAL A 31 -0.735 -23.905 11.144 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.471 -23.487 13.930 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.516 -23.842 11.886 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.371 -24.436 13.392 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.206 -25.767 13.189 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.196 -24.796 14.680 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.649 -22.111 13.293 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.402 -22.338 14.542 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.956 -21.684 12.948 1.00 0.00 H new ATOM 443 N ILE A 32 -1.162 -26.591 13.031 1.00 0.00 N ATOM 444 CA ILE A 32 -1.090 -27.979 13.456 1.00 0.00 C ATOM 445 C ILE A 32 0.331 -28.303 13.918 1.00 0.00 C ATOM 446 O ILE A 32 0.526 -28.914 14.969 1.00 0.00 O ATOM 447 CB ILE A 32 -1.524 -28.874 12.292 1.00 0.00 C ATOM 448 CG1 ILE A 32 -3.042 -28.823 12.130 1.00 0.00 C ATOM 449 CG2 ILE A 32 -1.062 -30.321 12.476 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.501 -29.666 10.945 1.00 0.00 C ATOM 0 H ILE A 32 -1.552 -26.458 12.098 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.759 -28.157 14.298 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.048 -28.492 11.389 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.519 -29.183 13.042 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.360 -27.790 11.989 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.392 -30.919 11.627 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.026 -30.350 12.539 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.490 -30.726 13.393 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.586 -29.609 10.856 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.042 -29.289 10.031 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.204 -30.703 11.099 1.00 0.00 H new ATOM 462 N VAL A 33 1.321 -27.885 13.131 1.00 0.00 N ATOM 463 CA VAL A 33 2.710 -28.122 13.462 1.00 0.00 C ATOM 464 C VAL A 33 3.093 -27.322 14.701 1.00 0.00 C ATOM 465 O VAL A 33 3.888 -27.774 15.526 1.00 0.00 O ATOM 466 CB VAL A 33 3.590 -27.725 12.281 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.060 -27.920 12.622 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.220 -28.532 11.041 1.00 0.00 C ATOM 0 H VAL A 33 1.178 -27.379 12.257 1.00 0.00 H new ATOM 0 HA VAL A 33 2.857 -29.181 13.674 1.00 0.00 H new ATOM 0 HB VAL A 33 3.421 -26.669 12.068 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.673 -27.632 11.768 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.320 -27.301 13.480 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.242 -28.968 12.862 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.859 -28.234 10.209 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.359 -29.594 11.243 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.178 -28.345 10.783 1.00 0.00 H new ATOM 478 N GLY A 34 2.512 -26.132 14.828 1.00 0.00 N ATOM 479 CA GLY A 34 2.779 -25.263 15.969 1.00 0.00 C ATOM 480 C GLY A 34 2.326 -25.931 17.260 1.00 0.00 C ATOM 481 O GLY A 34 2.981 -25.810 18.294 1.00 0.00 O ATOM 0 H GLY A 34 1.852 -25.747 14.153 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.844 -25.038 16.022 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.259 -24.314 15.841 1.00 0.00 H new ATOM 485 N ALA A 35 1.205 -26.640 17.189 1.00 0.00 N ATOM 486 CA ALA A 35 0.666 -27.338 18.351 1.00 0.00 C ATOM 487 C ALA A 35 1.625 -28.436 18.787 1.00 0.00 C ATOM 488 O ALA A 35 2.032 -28.497 19.948 1.00 0.00 O ATOM 489 CB ALA A 35 -0.697 -27.936 18.014 1.00 0.00 C ATOM 0 H ALA A 35 0.651 -26.747 16.339 1.00 0.00 H new ATOM 0 HA ALA A 35 0.547 -26.627 19.169 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.092 -28.455 18.887 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.382 -27.139 17.724 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.591 -28.641 17.189 1.00 0.00 H new ATOM 495 N THR A 36 1.992 -29.297 17.843 1.00 0.00 N ATOM 496 CA THR A 36 2.915 -30.392 18.116 1.00 0.00 C ATOM 497 C THR A 36 4.202 -29.845 18.722 1.00 0.00 C ATOM 498 O THR A 36 4.548 -30.167 19.859 1.00 0.00 O ATOM 499 CB THR A 36 3.214 -31.144 16.819 1.00 0.00 C ATOM 500 OG1 THR A 36 2.029 -31.754 16.330 1.00 0.00 O ATOM 501 CG2 THR A 36 4.293 -32.202 17.026 1.00 0.00 C ATOM 0 H THR A 36 1.662 -29.257 16.879 1.00 0.00 H new ATOM 0 HA THR A 36 2.461 -31.082 18.828 1.00 0.00 H new ATOM 0 HB THR A 36 3.582 -30.423 16.089 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.227 -32.233 15.498 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.482 -32.718 16.085 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.211 -31.724 17.368 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.959 -32.921 17.774 1.00 0.00 H new