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+ 157:sc= -0.513 (180deg=-1.87!) USER MOD Single : A 12 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : A 13 SER OG : rot -159:sc= -2.1! USER MOD Single : A 15 GLN : amide:sc= -0.479 X(o=-0.48,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.111 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 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 82:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 12.859 -6.006 -13.077 1.00 0.00 N ATOM 60 CA PRO A 6 13.460 -7.263 -12.602 1.00 0.00 C ATOM 61 C PRO A 6 12.665 -7.877 -11.452 1.00 0.00 C ATOM 62 O PRO A 6 12.827 -9.055 -11.131 1.00 0.00 O ATOM 63 CB PRO A 6 14.874 -6.856 -12.191 1.00 0.00 C ATOM 64 CG PRO A 6 14.787 -5.389 -11.942 1.00 0.00 C ATOM 65 CD PRO A 6 13.778 -4.879 -12.940 1.00 0.00 C ATOM 0 HA PRO A 6 13.464 -8.044 -13.362 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.196 -7.391 -11.298 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.595 -7.083 -12.976 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.470 -5.181 -10.920 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.755 -4.908 -12.080 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.270 -3.984 -12.580 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.245 -4.620 -13.890 1.00 0.00 H new ATOM 73 N ALA A 7 11.777 -7.080 -10.862 1.00 0.00 N ATOM 74 CA ALA A 7 10.919 -7.542 -9.780 1.00 0.00 C ATOM 75 C ALA A 7 9.921 -8.574 -10.305 1.00 0.00 C ATOM 76 O ALA A 7 9.258 -9.260 -9.527 1.00 0.00 O ATOM 77 CB ALA A 7 10.160 -6.356 -9.198 1.00 0.00 C ATOM 0 H ALA A 7 11.634 -6.103 -11.120 1.00 0.00 H new ATOM 0 HA ALA A 7 11.535 -8.003 -9.008 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.516 -6.698 -8.388 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.869 -5.623 -8.813 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.550 -5.897 -9.976 1.00 0.00 H new ATOM 83 N LYS A 8 9.809 -8.668 -11.636 1.00 0.00 N ATOM 84 CA LYS A 8 8.888 -9.599 -12.288 1.00 0.00 C ATOM 85 C LYS A 8 8.833 -10.942 -11.560 1.00 0.00 C ATOM 86 O LYS A 8 7.802 -11.613 -11.560 1.00 0.00 O ATOM 87 CB LYS A 8 9.317 -9.803 -13.739 1.00 0.00 C ATOM 88 CG LYS A 8 10.642 -10.556 -13.827 1.00 0.00 C ATOM 89 CD LYS A 8 10.423 -12.010 -14.255 1.00 0.00 C ATOM 90 CE LYS A 8 11.390 -12.442 -15.363 1.00 0.00 C ATOM 91 NZ LYS A 8 12.675 -11.686 -15.304 1.00 0.00 N ATOM 0 H LYS A 8 10.353 -8.102 -12.287 1.00 0.00 H new ATOM 0 HA LYS A 8 7.887 -9.169 -12.255 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.546 -10.357 -14.274 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.413 -8.835 -14.231 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.300 -10.059 -14.540 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.143 -10.530 -12.860 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.548 -12.663 -13.392 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.397 -12.134 -14.602 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.592 -13.509 -15.273 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.922 -12.287 -16.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.422 -12.235 -15.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.562 -10.771 -15.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.938 -11.525 -14.311 1.00 0.00 H new ATOM 105 N ALA A 9 9.943 -11.327 -10.939 1.00 0.00 N ATOM 106 CA ALA A 9 10.010 -12.589 -10.209 1.00 0.00 C ATOM 107 C ALA A 9 9.201 -12.496 -8.920 1.00 0.00 C ATOM 108 O ALA A 9 8.181 -13.167 -8.767 1.00 0.00 O ATOM 109 CB ALA A 9 11.462 -12.930 -9.891 1.00 0.00 C ATOM 0 H ALA A 9 10.807 -10.785 -10.926 1.00 0.00 H new ATOM 0 HA ALA A 9 9.588 -13.378 -10.831 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.503 -13.873 -9.346 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.026 -13.022 -10.819 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.896 -12.139 -9.280 1.00 0.00 H new ATOM 115 N ALA A 10 9.661 -11.659 -7.995 1.00 0.00 N ATOM 116 CA ALA A 10 8.977 -11.476 -6.718 1.00 0.00 C ATOM 117 C ALA A 10 7.502 -11.169 -6.948 1.00 0.00 C ATOM 118 O ALA A 10 6.638 -11.660 -6.222 1.00 0.00 O ATOM 119 CB ALA A 10 9.630 -10.340 -5.937 1.00 0.00 C ATOM 0 H ALA A 10 10.505 -11.096 -8.105 1.00 0.00 H new ATOM 0 HA ALA A 10 9.057 -12.398 -6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.114 -10.209 -4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.677 -10.580 -5.752 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.566 -9.418 -6.514 1.00 0.00 H new ATOM 125 N PHE A 11 7.216 -10.362 -7.967 1.00 0.00 N ATOM 126 CA PHE A 11 5.838 -10.004 -8.290 1.00 0.00 C ATOM 127 C PHE A 11 5.012 -11.265 -8.508 1.00 0.00 C ATOM 128 O PHE A 11 3.889 -11.377 -8.016 1.00 0.00 O ATOM 129 CB PHE A 11 5.799 -9.125 -9.542 1.00 0.00 C ATOM 130 CG PHE A 11 4.458 -8.439 -9.771 1.00 0.00 C ATOM 131 CD1 PHE A 11 3.430 -8.566 -8.842 1.00 0.00 C ATOM 132 CD2 PHE A 11 4.253 -7.675 -10.916 1.00 0.00 C ATOM 133 CE1 PHE A 11 2.214 -7.939 -9.056 1.00 0.00 C ATOM 134 CE2 PHE A 11 3.033 -7.050 -11.124 1.00 0.00 C ATOM 135 CZ PHE A 11 2.016 -7.182 -10.196 1.00 0.00 C ATOM 0 H PHE A 11 7.917 -9.946 -8.580 1.00 0.00 H new ATOM 0 HA PHE A 11 5.415 -9.443 -7.457 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.577 -8.365 -9.465 1.00 0.00 H new ATOM 0 HB3 PHE A 11 6.036 -9.737 -10.412 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.581 -9.156 -7.950 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.045 -7.569 -11.643 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.419 -8.041 -8.332 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.876 -6.458 -12.014 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.067 -6.694 -10.362 1.00 0.00 H new ATOM 145 N ASN A 12 5.581 -12.218 -9.242 1.00 0.00 N ATOM 146 CA ASN A 12 4.905 -13.483 -9.520 1.00 0.00 C ATOM 147 C ASN A 12 4.922 -14.392 -8.290 1.00 0.00 C ATOM 148 O ASN A 12 4.308 -15.459 -8.293 1.00 0.00 O ATOM 149 CB ASN A 12 5.592 -14.188 -10.686 1.00 0.00 C ATOM 150 CG ASN A 12 4.736 -15.348 -11.180 1.00 0.00 C ATOM 151 OD1 ASN A 12 3.663 -15.143 -11.748 1.00 0.00 O ATOM 152 ND2 ASN A 12 5.209 -16.569 -10.961 1.00 0.00 N ATOM 0 H ASN A 12 6.510 -12.138 -9.656 1.00 0.00 H new ATOM 0 HA ASN A 12 3.868 -13.269 -9.779 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.762 -13.481 -11.498 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.569 -14.556 -10.373 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.678 -17.384 -11.268 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.103 -16.692 -10.486 1.00 0.00 H new ATOM 159 N SER A 13 5.631 -13.973 -7.241 1.00 0.00 N ATOM 160 CA SER A 13 5.729 -14.755 -6.016 1.00 0.00 C ATOM 161 C SER A 13 4.706 -14.277 -4.992 1.00 0.00 C ATOM 162 O SER A 13 4.155 -15.074 -4.233 1.00 0.00 O ATOM 163 CB SER A 13 7.136 -14.628 -5.443 1.00 0.00 C ATOM 164 OG SER A 13 8.053 -14.276 -6.470 1.00 0.00 O ATOM 0 H SER A 13 6.146 -13.093 -7.219 1.00 0.00 H new ATOM 0 HA SER A 13 5.522 -15.800 -6.247 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.150 -13.872 -4.658 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.436 -15.570 -4.984 1.00 0.00 H new ATOM 0 HG SER A 13 8.962 -14.516 -6.193 1.00 0.00 H new ATOM 170 N LEU A 14 4.453 -12.970 -4.975 1.00 0.00 N ATOM 171 CA LEU A 14 3.493 -12.390 -4.040 1.00 0.00 C ATOM 172 C LEU A 14 2.155 -13.112 -4.133 1.00 0.00 C ATOM 173 O LEU A 14 1.372 -13.113 -3.183 1.00 0.00 O ATOM 174 CB LEU A 14 3.303 -10.901 -4.332 1.00 0.00 C ATOM 175 CG LEU A 14 2.562 -10.200 -3.193 1.00 0.00 C ATOM 176 CD1 LEU A 14 3.202 -10.506 -1.838 1.00 0.00 C ATOM 177 CD2 LEU A 14 2.498 -8.687 -3.422 1.00 0.00 C ATOM 0 H LEU A 14 4.898 -12.295 -5.596 1.00 0.00 H new ATOM 0 HA LEU A 14 3.884 -12.506 -3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.275 -10.431 -4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.745 -10.779 -5.261 1.00 0.00 H new ATOM 0 HG LEU A 14 1.544 -10.589 -3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.651 -9.992 -1.051 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.175 -11.581 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.237 -10.164 -1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.965 -8.216 -2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.509 -8.284 -3.478 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.974 -8.482 -4.355 1.00 0.00 H new ATOM 189 N GLN A 15 1.902 -13.732 -5.280 1.00 0.00 N ATOM 190 CA GLN A 15 0.661 -14.466 -5.496 1.00 0.00 C ATOM 191 C GLN A 15 0.646 -15.727 -4.643 1.00 0.00 C ATOM 192 O GLN A 15 -0.414 -16.213 -4.250 1.00 0.00 O ATOM 193 CB GLN A 15 0.524 -14.834 -6.972 1.00 0.00 C ATOM 194 CG GLN A 15 -0.856 -15.412 -7.276 1.00 0.00 C ATOM 195 CD GLN A 15 -1.786 -14.319 -7.789 1.00 0.00 C ATOM 196 OE1 GLN A 15 -2.098 -14.266 -8.979 1.00 0.00 O ATOM 197 NE2 GLN A 15 -2.227 -13.444 -6.893 1.00 0.00 N ATOM 0 H GLN A 15 2.541 -13.741 -6.075 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.179 -13.834 -5.208 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.693 -13.950 -7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.291 -15.560 -7.240 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.770 -16.204 -8.020 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.275 -15.863 -6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.942 -13.526 -5.917 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.850 -12.690 -7.181 1.00 0.00 H new ATOM 206 N ALA A 16 1.835 -16.250 -4.359 1.00 0.00 N ATOM 207 CA ALA A 16 1.975 -17.456 -3.549 1.00 0.00 C ATOM 208 C ALA A 16 1.666 -17.156 -2.086 1.00 0.00 C ATOM 209 O ALA A 16 1.318 -18.055 -1.321 1.00 0.00 O ATOM 210 CB ALA A 16 3.396 -18.001 -3.676 1.00 0.00 C ATOM 0 H ALA A 16 2.719 -15.855 -4.679 1.00 0.00 H new ATOM 0 HA ALA A 16 1.267 -18.202 -3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.496 -18.901 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.602 -18.241 -4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.106 -17.250 -3.330 1.00 0.00 H new ATOM 216 N SER A 17 1.801 -15.890 -1.700 1.00 0.00 N ATOM 217 CA SER A 17 1.542 -15.478 -0.324 1.00 0.00 C ATOM 218 C SER A 17 0.060 -15.180 -0.113 1.00 0.00 C ATOM 219 O SER A 17 -0.431 -15.209 1.016 1.00 0.00 O ATOM 220 CB SER A 17 2.369 -14.241 0.009 1.00 0.00 C ATOM 221 OG SER A 17 3.630 -14.621 0.543 1.00 0.00 O ATOM 0 H SER A 17 2.088 -15.133 -2.320 1.00 0.00 H new ATOM 0 HA SER A 17 1.826 -16.296 0.338 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.513 -13.639 -0.888 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.834 -13.620 0.728 1.00 0.00 H new ATOM 0 HG SER A 17 4.152 -13.818 0.751 1.00 0.00 H new ATOM 227 N ALA A 18 -0.647 -14.886 -1.200 1.00 0.00 N ATOM 228 CA ALA A 18 -2.072 -14.572 -1.124 1.00 0.00 C ATOM 229 C ALA A 18 -2.894 -15.830 -0.861 1.00 0.00 C ATOM 230 O ALA A 18 -3.795 -15.828 -0.024 1.00 0.00 O ATOM 231 CB ALA A 18 -2.529 -13.917 -2.425 1.00 0.00 C ATOM 0 H ALA A 18 -0.258 -14.858 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.227 -13.881 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.592 -13.685 -2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.966 -12.998 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.355 -14.600 -3.257 1.00 0.00 H new ATOM 237 N THR A 19 -2.585 -16.901 -1.586 1.00 0.00 N ATOM 238 CA THR A 19 -3.303 -18.164 -1.434 1.00 0.00 C ATOM 239 C THR A 19 -3.408 -18.557 0.037 1.00 0.00 C ATOM 240 O THR A 19 -4.392 -19.164 0.455 1.00 0.00 O ATOM 241 CB THR A 19 -2.594 -19.264 -2.215 1.00 0.00 C ATOM 242 OG1 THR A 19 -1.889 -18.702 -3.310 1.00 0.00 O ATOM 243 CG2 THR A 19 -3.594 -20.305 -2.715 1.00 0.00 C ATOM 0 H THR A 19 -1.842 -16.920 -2.285 1.00 0.00 H new ATOM 0 HA THR A 19 -4.311 -18.034 -1.828 1.00 0.00 H new ATOM 0 HB THR A 19 -1.887 -19.759 -1.549 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.434 -19.414 -3.807 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.065 -21.080 -3.270 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.108 -20.753 -1.865 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.323 -19.825 -3.368 1.00 0.00 H new ATOM 251 N GLU A 20 -2.387 -18.213 0.815 1.00 0.00 N ATOM 252 CA GLU A 20 -2.360 -18.532 2.232 1.00 0.00 C ATOM 253 C GLU A 20 -3.581 -17.955 2.943 1.00 0.00 C ATOM 254 O GLU A 20 -3.990 -18.452 3.993 1.00 0.00 O ATOM 255 CB GLU A 20 -1.086 -17.970 2.847 1.00 0.00 C ATOM 256 CG GLU A 20 0.040 -19.001 2.835 1.00 0.00 C ATOM 257 CD GLU A 20 1.325 -18.386 3.374 1.00 0.00 C ATOM 258 OE1 GLU A 20 1.250 -17.317 4.019 1.00 0.00 O ATOM 259 OE2 GLU A 20 2.405 -18.972 3.151 1.00 0.00 O ATOM 0 H GLU A 20 -1.564 -17.710 0.482 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.381 -19.615 2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.775 -17.083 2.296 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.283 -17.656 3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.240 -19.863 3.440 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.200 -19.363 1.819 1.00 0.00 H new ATOM 266 N TYR A 21 -4.157 -16.902 2.371 1.00 0.00 N ATOM 267 CA TYR A 21 -5.328 -16.257 2.956 1.00 0.00 C ATOM 268 C TYR A 21 -6.607 -16.875 2.405 1.00 0.00 C ATOM 269 O TYR A 21 -7.552 -17.134 3.150 1.00 0.00 O ATOM 270 CB TYR A 21 -5.298 -14.763 2.653 1.00 0.00 C ATOM 271 CG TYR A 21 -4.530 -13.972 3.683 1.00 0.00 C ATOM 272 CD1 TYR A 21 -3.146 -13.932 3.639 1.00 0.00 C ATOM 273 CD2 TYR A 21 -5.208 -13.283 4.676 1.00 0.00 C ATOM 274 CE1 TYR A 21 -2.442 -13.206 4.585 1.00 0.00 C ATOM 275 CE2 TYR A 21 -4.501 -12.557 5.621 1.00 0.00 C ATOM 276 CZ TYR A 21 -3.124 -12.522 5.571 1.00 0.00 C ATOM 277 OH TYR A 21 -2.423 -11.800 6.510 1.00 0.00 O ATOM 0 H TYR A 21 -3.832 -16.477 1.503 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.309 -16.406 4.036 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.850 -14.605 1.672 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.320 -14.387 2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.615 -14.468 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.287 -13.312 4.713 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.363 -13.175 4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.028 -12.019 6.395 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.050 -11.377 7.133 1.00 0.00 H new ATOM 287 N ILE A 22 -6.630 -17.112 1.097 1.00 0.00 N ATOM 288 CA ILE A 22 -7.782 -17.699 0.440 1.00 0.00 C ATOM 289 C ILE A 22 -7.898 -19.184 0.798 1.00 0.00 C ATOM 290 O ILE A 22 -8.932 -19.806 0.558 1.00 0.00 O ATOM 291 CB ILE A 22 -7.621 -17.514 -1.074 1.00 0.00 C ATOM 292 CG1 ILE A 22 -7.691 -16.027 -1.457 1.00 0.00 C ATOM 293 CG2 ILE A 22 -8.658 -18.313 -1.851 1.00 0.00 C ATOM 294 CD1 ILE A 22 -7.423 -15.824 -2.956 1.00 0.00 C ATOM 0 H ILE A 22 -5.853 -16.902 0.470 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.696 -17.207 0.773 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.636 -17.895 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.674 -15.630 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.961 -15.465 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.512 -18.156 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.548 -19.373 -1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.658 -17.983 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.480 -14.762 -3.195 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.430 -16.199 -3.202 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.169 -16.367 -3.536 1.00 0.00 H new ATOM 306 N GLY A 23 -6.838 -19.748 1.377 1.00 0.00 N ATOM 307 CA GLY A 23 -6.833 -21.152 1.766 1.00 0.00 C ATOM 308 C GLY A 23 -6.147 -21.331 3.113 1.00 0.00 C ATOM 309 O GLY A 23 -4.981 -21.719 3.183 1.00 0.00 O ATOM 0 H GLY A 23 -5.972 -19.251 1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.856 -21.524 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.319 -21.743 1.008 1.00 0.00 H new ATOM 313 N TYR A 24 -6.879 -21.042 4.183 1.00 0.00 N ATOM 314 CA TYR A 24 -6.343 -21.167 5.537 1.00 0.00 C ATOM 315 C TYR A 24 -5.913 -22.607 5.821 1.00 0.00 C ATOM 316 O TYR A 24 -5.168 -22.860 6.767 1.00 0.00 O ATOM 317 CB TYR A 24 -7.376 -20.723 6.579 1.00 0.00 C ATOM 318 CG TYR A 24 -8.296 -19.627 6.097 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.899 -18.302 6.168 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.543 -19.946 5.586 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.748 -17.300 5.729 1.00 0.00 C ATOM 322 CE2 TYR A 24 -10.390 -18.943 5.148 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.990 -17.624 5.222 1.00 0.00 C ATOM 324 OH TYR A 24 -10.832 -16.629 4.787 1.00 0.00 O ATOM 0 H TYR A 24 -7.846 -20.719 4.141 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.471 -20.517 5.607 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.975 -21.585 6.873 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.853 -20.379 7.472 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.927 -18.050 6.566 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.855 -20.978 5.529 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.439 -16.267 5.783 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.362 -19.192 4.749 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.666 -17.026 4.459 1.00 0.00 H new ATOM 334 N ALA A 25 -6.383 -23.550 5.003 1.00 0.00 N ATOM 335 CA ALA A 25 -6.036 -24.960 5.185 1.00 0.00 C ATOM 336 C ALA A 25 -4.526 -25.125 5.299 1.00 0.00 C ATOM 337 O ALA A 25 -4.024 -25.666 6.285 1.00 0.00 O ATOM 338 CB ALA A 25 -6.557 -25.787 4.007 1.00 0.00 C ATOM 0 H ALA A 25 -7.001 -23.365 4.213 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.501 -25.314 6.105 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.293 -26.834 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.641 -25.691 3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.108 -25.425 3.082 1.00 0.00 H new ATOM 344 N TRP A 26 -3.807 -24.656 4.286 1.00 0.00 N ATOM 345 CA TRP A 26 -2.354 -24.747 4.264 1.00 0.00 C ATOM 346 C TRP A 26 -1.766 -24.112 5.518 1.00 0.00 C ATOM 347 O TRP A 26 -0.801 -24.620 6.089 1.00 0.00 O ATOM 348 CB TRP A 26 -1.816 -24.045 3.022 1.00 0.00 C ATOM 349 CG TRP A 26 -1.425 -25.003 1.940 1.00 0.00 C ATOM 350 CD1 TRP A 26 -1.875 -25.008 0.647 1.00 0.00 C ATOM 351 CD2 TRP A 26 -0.502 -26.105 2.052 1.00 0.00 C ATOM 352 NE1 TRP A 26 -1.281 -26.041 -0.021 1.00 0.00 N ATOM 353 CE2 TRP A 26 -0.442 -26.729 0.799 1.00 0.00 C ATOM 354 CE3 TRP A 26 0.277 -26.624 3.088 1.00 0.00 C ATOM 355 CZ2 TRP A 26 0.360 -27.832 0.564 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.083 -27.730 2.860 1.00 0.00 C ATOM 357 CH2 TRP A 26 1.124 -28.329 1.607 1.00 0.00 C ATOM 0 H TRP A 26 -4.211 -24.206 3.464 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.064 -25.797 4.238 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.574 -23.361 2.640 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.951 -23.441 3.297 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.583 -24.310 0.225 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.445 -26.266 -1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.252 -26.165 4.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.390 -28.295 -0.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.684 -28.129 3.664 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.757 -29.189 1.445 1.00 0.00 H new ATOM 368 N ALA A 27 -2.357 -23.000 5.943 1.00 0.00 N ATOM 369 CA ALA A 27 -1.894 -22.297 7.135 1.00 0.00 C ATOM 370 C ALA A 27 -2.208 -23.113 8.381 1.00 0.00 C ATOM 371 O ALA A 27 -1.396 -23.187 9.304 1.00 0.00 O ATOM 372 CB ALA A 27 -2.561 -20.927 7.224 1.00 0.00 C ATOM 0 H ALA A 27 -3.156 -22.566 5.481 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.815 -22.162 7.068 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.210 -20.409 8.116 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.307 -20.341 6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.642 -21.052 7.279 1.00 0.00 H new ATOM 378 N MET A 28 -3.385 -23.736 8.403 1.00 0.00 N ATOM 379 CA MET A 28 -3.792 -24.553 9.530 1.00 0.00 C ATOM 380 C MET A 28 -2.812 -25.706 9.683 1.00 0.00 C ATOM 381 O MET A 28 -2.456 -26.095 10.796 1.00 0.00 O ATOM 382 CB MET A 28 -5.208 -25.085 9.288 1.00 0.00 C ATOM 383 CG MET A 28 -5.812 -25.776 10.513 1.00 0.00 C ATOM 384 SD MET A 28 -5.493 -24.914 12.065 1.00 0.00 S ATOM 385 CE MET A 28 -7.142 -24.892 12.788 1.00 0.00 C ATOM 0 H MET A 28 -4.070 -23.686 7.649 1.00 0.00 H new ATOM 0 HA MET A 28 -3.793 -23.959 10.444 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.853 -24.259 8.990 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.187 -25.789 8.456 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.889 -25.867 10.373 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.413 -26.788 10.581 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.109 -24.390 13.755 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.823 -24.358 12.125 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.494 -25.915 12.922 1.00 0.00 H new ATOM 395 N VAL A 29 -2.366 -26.233 8.546 1.00 0.00 N ATOM 396 CA VAL A 29 -1.407 -27.329 8.527 1.00 0.00 C ATOM 397 C VAL A 29 -0.089 -26.852 9.118 1.00 0.00 C ATOM 398 O VAL A 29 0.494 -27.510 9.981 1.00 0.00 O ATOM 399 CB VAL A 29 -1.207 -27.812 7.091 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.100 -28.860 7.017 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.511 -28.374 6.534 1.00 0.00 C ATOM 0 H VAL A 29 -2.657 -25.915 7.621 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.783 -28.160 9.123 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.906 -26.958 6.484 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.023 -29.187 5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.835 -28.428 7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.366 -29.714 7.640 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.353 -28.714 5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.838 -29.213 7.149 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.276 -27.597 6.544 1.00 0.00 H new ATOM 411 N VAL A 30 0.362 -25.689 8.664 1.00 0.00 N ATOM 412 CA VAL A 30 1.597 -25.101 9.161 1.00 0.00 C ATOM 413 C VAL A 30 1.418 -24.742 10.627 1.00 0.00 C ATOM 414 O VAL A 30 2.324 -24.920 11.441 1.00 0.00 O ATOM 415 CB VAL A 30 1.943 -23.861 8.339 1.00 0.00 C ATOM 416 CG1 VAL A 30 3.104 -23.090 8.962 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.274 -24.249 6.901 1.00 0.00 C ATOM 0 H VAL A 30 -0.111 -25.134 7.951 1.00 0.00 H new ATOM 0 HA VAL A 30 2.416 -25.814 9.067 1.00 0.00 H new ATOM 0 HB VAL A 30 1.070 -23.209 8.335 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.326 -22.213 8.354 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.832 -22.774 9.969 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.984 -23.732 9.008 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.518 -23.354 6.330 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.127 -24.927 6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.414 -24.744 6.450 1.00 0.00 H new ATOM 427 N VAL A 31 0.227 -24.256 10.957 1.00 0.00 N ATOM 428 CA VAL A 31 -0.100 -23.889 12.326 1.00 0.00 C ATOM 429 C VAL A 31 0.132 -25.098 13.230 1.00 0.00 C ATOM 430 O VAL A 31 0.871 -25.027 14.212 1.00 0.00 O ATOM 431 CB VAL A 31 -1.559 -23.385 12.377 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.418 -24.157 13.380 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.583 -21.894 12.703 1.00 0.00 C ATOM 0 H VAL A 31 -0.530 -24.107 10.290 1.00 0.00 H new ATOM 0 HA VAL A 31 0.539 -23.081 12.682 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.992 -23.557 11.392 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.433 -23.759 13.372 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.440 -25.211 13.105 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.995 -24.051 14.379 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.615 -21.546 12.737 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.111 -21.726 13.671 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.040 -21.345 11.934 1.00 0.00 H new ATOM 443 N ILE A 32 -0.508 -26.210 12.876 1.00 0.00 N ATOM 444 CA ILE A 32 -0.388 -27.452 13.628 1.00 0.00 C ATOM 445 C ILE A 32 1.086 -27.745 13.917 1.00 0.00 C ATOM 446 O ILE A 32 1.452 -28.085 15.041 1.00 0.00 O ATOM 447 CB ILE A 32 -1.031 -28.581 12.817 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.552 -28.474 12.874 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.585 -29.962 13.302 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.208 -29.486 11.940 1.00 0.00 C ATOM 0 H ILE A 32 -1.121 -26.273 12.063 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.903 -27.367 14.585 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.698 -28.470 11.785 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.894 -28.642 13.895 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.860 -27.466 12.597 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.065 -30.732 12.699 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.497 -30.049 13.207 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.869 -30.090 14.347 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.292 -29.388 12.001 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.883 -29.300 10.916 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.918 -30.495 12.235 1.00 0.00 H new ATOM 462 N VAL A 33 1.926 -27.604 12.895 1.00 0.00 N ATOM 463 CA VAL A 33 3.347 -27.845 13.033 1.00 0.00 C ATOM 464 C VAL A 33 3.958 -26.837 14.000 1.00 0.00 C ATOM 465 O VAL A 33 4.650 -27.212 14.947 1.00 0.00 O ATOM 466 CB VAL A 33 4.013 -27.744 11.664 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.527 -27.861 11.788 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.471 -28.821 10.730 1.00 0.00 C ATOM 0 H VAL A 33 1.638 -27.322 11.958 1.00 0.00 H new ATOM 0 HA VAL A 33 3.508 -28.846 13.434 1.00 0.00 H new ATOM 0 HB VAL A 33 3.781 -26.766 11.242 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.980 -27.786 10.799 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.903 -27.058 12.421 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.782 -28.823 12.232 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.955 -28.736 9.757 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.675 -29.805 11.152 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.395 -28.692 10.612 1.00 0.00 H new ATOM 478 N GLY A 34 3.696 -25.558 13.758 1.00 0.00 N ATOM 479 CA GLY A 34 4.216 -24.493 14.608 1.00 0.00 C ATOM 480 C GLY A 34 3.777 -24.699 16.051 1.00 0.00 C ATOM 481 O GLY A 34 4.592 -24.652 16.972 1.00 0.00 O ATOM 0 H GLY A 34 3.125 -25.232 12.978 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.304 -24.474 14.552 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.862 -23.527 14.248 1.00 0.00 H new ATOM 485 N ALA A 35 2.482 -24.932 16.241 1.00 0.00 N ATOM 486 CA ALA A 35 1.932 -25.151 17.574 1.00 0.00 C ATOM 487 C ALA A 35 2.671 -26.289 18.266 1.00 0.00 C ATOM 488 O ALA A 35 3.046 -26.180 19.434 1.00 0.00 O ATOM 489 CB ALA A 35 0.446 -25.480 17.476 1.00 0.00 C ATOM 0 H ALA A 35 1.794 -24.974 15.489 1.00 0.00 H new ATOM 0 HA ALA A 35 2.058 -24.241 18.161 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.043 -25.642 18.476 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.080 -24.651 17.003 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.312 -26.382 16.880 1.00 0.00 H new ATOM 495 N THR A 36 2.882 -27.381 17.537 1.00 0.00 N ATOM 496 CA THR A 36 3.580 -28.545 18.075 1.00 0.00 C ATOM 497 C THR A 36 4.869 -28.119 18.771 1.00 0.00 C ATOM 498 O THR A 36 5.083 -28.427 19.944 1.00 0.00 O ATOM 499 CB THR A 36 3.893 -29.531 16.949 1.00 0.00 C ATOM 500 OG1 THR A 36 2.687 -29.977 16.347 1.00 0.00 O ATOM 501 CG2 THR A 36 4.687 -30.724 17.474 1.00 0.00 C ATOM 0 H THR A 36 2.578 -27.484 16.569 1.00 0.00 H new ATOM 0 HA THR A 36 2.935 -29.032 18.807 1.00 0.00 H new ATOM 0 HB THR A 36 4.500 -29.018 16.203 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.380 -29.311 15.697 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.897 -31.411 16.654 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.626 -30.375 17.905 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.106 -31.239 18.239 1.00 0.00 H new