USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 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+ 164:sc= -0.592 (180deg=-1.62!) USER MOD Single : A 12 ASN :FLIP amide:sc= 0.365 F(o=-0.27,f=0.37) USER MOD Single : A 13 SER OG : rot -163:sc= -1.45! USER MOD Single : A 15 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.66) USER MOD Single : A 17 SER OG : rot 180:sc=-0.00548 USER MOD Single : A 19 THR OG1 : rot 85:sc= 0.12 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 61:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -12.021 -31.744 25.442 1.00 0.00 N ATOM 60 CA PRO A 6 -12.818 -30.809 24.642 1.00 0.00 C ATOM 61 C PRO A 6 -12.483 -30.969 23.164 1.00 0.00 C ATOM 62 O PRO A 6 -13.237 -30.545 22.288 1.00 0.00 O ATOM 63 CB PRO A 6 -12.392 -29.438 25.147 1.00 0.00 C ATOM 64 CG PRO A 6 -11.024 -29.644 25.705 1.00 0.00 C ATOM 65 CD PRO A 6 -10.977 -31.057 26.210 1.00 0.00 C ATOM 0 HA PRO A 6 -13.892 -30.972 24.737 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.384 -28.705 24.341 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.078 -29.067 25.908 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.265 -29.480 24.940 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -10.823 -28.937 26.510 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.998 -31.507 26.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.173 -31.105 27.281 1.00 0.00 H new ATOM 73 N ALA A 7 -11.332 -31.594 22.905 1.00 0.00 N ATOM 74 CA ALA A 7 -10.860 -31.833 21.551 1.00 0.00 C ATOM 75 C ALA A 7 -11.780 -32.813 20.833 1.00 0.00 C ATOM 76 O ALA A 7 -11.925 -32.756 19.611 1.00 0.00 O ATOM 77 CB ALA A 7 -9.435 -32.389 21.596 1.00 0.00 C ATOM 0 H ALA A 7 -10.707 -31.946 23.630 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.863 -30.891 21.003 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.082 -32.568 20.580 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.779 -31.670 22.087 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.427 -33.326 22.153 1.00 0.00 H new ATOM 83 N LYS A 8 -12.404 -33.713 21.593 1.00 0.00 N ATOM 84 CA LYS A 8 -13.308 -34.698 21.010 1.00 0.00 C ATOM 85 C LYS A 8 -14.556 -34.010 20.466 1.00 0.00 C ATOM 86 O LYS A 8 -15.176 -34.489 19.516 1.00 0.00 O ATOM 87 CB LYS A 8 -13.693 -35.744 22.055 1.00 0.00 C ATOM 88 CG LYS A 8 -14.578 -35.147 23.147 1.00 0.00 C ATOM 89 CD LYS A 8 -16.004 -35.696 23.065 1.00 0.00 C ATOM 90 CE LYS A 8 -16.604 -35.960 24.452 1.00 0.00 C ATOM 91 NZ LYS A 8 -15.966 -35.113 25.504 1.00 0.00 N ATOM 0 H LYS A 8 -12.300 -33.779 22.606 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.798 -35.198 20.187 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.217 -36.568 21.570 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.791 -36.160 22.504 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.154 -35.372 24.126 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.597 -34.061 23.050 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.634 -34.987 22.527 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.003 -36.622 22.489 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.676 -35.763 24.428 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.479 -37.012 24.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.561 -35.112 26.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.028 -35.496 25.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.865 -34.140 25.152 1.00 0.00 H new ATOM 105 N ALA A 9 -14.914 -32.884 21.073 1.00 0.00 N ATOM 106 CA ALA A 9 -16.087 -32.122 20.652 1.00 0.00 C ATOM 107 C ALA A 9 -15.726 -31.175 19.514 1.00 0.00 C ATOM 108 O ALA A 9 -16.346 -31.201 18.451 1.00 0.00 O ATOM 109 CB ALA A 9 -16.645 -31.329 21.830 1.00 0.00 C ATOM 0 H ALA A 9 -14.409 -32.477 21.860 1.00 0.00 H new ATOM 0 HA ALA A 9 -16.846 -32.820 20.299 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -17.519 -30.764 21.507 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.931 -32.015 22.628 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.884 -30.641 22.198 1.00 0.00 H new ATOM 115 N ALA A 10 -14.718 -30.336 19.743 1.00 0.00 N ATOM 116 CA ALA A 10 -14.269 -29.375 18.737 1.00 0.00 C ATOM 117 C ALA A 10 -14.092 -30.054 17.383 1.00 0.00 C ATOM 118 O ALA A 10 -14.340 -29.450 16.340 1.00 0.00 O ATOM 119 CB ALA A 10 -12.950 -28.745 19.175 1.00 0.00 C ATOM 0 H ALA A 10 -14.195 -30.302 20.618 1.00 0.00 H new ATOM 0 HA ALA A 10 -15.027 -28.598 18.639 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.620 -28.030 18.421 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -13.090 -28.231 20.126 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.196 -29.523 19.291 1.00 0.00 H new ATOM 125 N PHE A 11 -13.662 -31.313 17.403 1.00 0.00 N ATOM 126 CA PHE A 11 -13.452 -32.066 16.170 1.00 0.00 C ATOM 127 C PHE A 11 -14.735 -32.091 15.345 1.00 0.00 C ATOM 128 O PHE A 11 -14.709 -31.850 14.137 1.00 0.00 O ATOM 129 CB PHE A 11 -12.996 -33.492 16.494 1.00 0.00 C ATOM 130 CG PHE A 11 -12.356 -34.202 15.308 1.00 0.00 C ATOM 131 CD1 PHE A 11 -11.512 -33.495 14.460 1.00 0.00 C ATOM 132 CD2 PHE A 11 -12.602 -35.556 15.058 1.00 0.00 C ATOM 133 CE1 PHE A 11 -10.923 -34.125 13.377 1.00 0.00 C ATOM 134 CE2 PHE A 11 -12.006 -36.178 13.972 1.00 0.00 C ATOM 135 CZ PHE A 11 -11.170 -35.464 13.133 1.00 0.00 C ATOM 0 H PHE A 11 -13.453 -31.832 18.256 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.673 -31.577 15.586 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -12.283 -33.460 17.318 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -13.853 -34.072 16.837 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.315 -32.450 14.647 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -13.256 -36.116 15.710 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.269 -33.570 12.721 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.195 -37.224 13.780 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.710 -35.952 12.287 1.00 0.00 H new ATOM 145 N ASN A 12 -15.859 -32.382 15.998 1.00 0.00 N ATOM 146 CA ASN A 12 -17.151 -32.434 15.317 1.00 0.00 C ATOM 147 C ASN A 12 -17.666 -31.029 15.005 1.00 0.00 C ATOM 148 O ASN A 12 -18.471 -30.846 14.092 1.00 0.00 O ATOM 149 CB ASN A 12 -18.164 -33.174 16.186 1.00 0.00 C ATOM 150 CG ASN A 12 -19.299 -33.720 15.328 1.00 0.00 C ATOM 151 OD1 ASN A 12 -19.531 -35.025 15.415 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 -19.955 -32.975 14.601 1.00 0.00 N flip ATOM 0 H ASN A 12 -15.901 -32.585 16.997 1.00 0.00 H new ATOM 0 HA ASN A 12 -17.019 -32.966 14.375 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.672 -33.991 16.713 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -18.564 -32.500 16.944 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -19.741 -31.978 14.566 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -20.713 -33.354 14.033 1.00 0.00 H new ATOM 159 N SER A 13 -17.207 -30.039 15.769 1.00 0.00 N ATOM 160 CA SER A 13 -17.630 -28.656 15.574 1.00 0.00 C ATOM 161 C SER A 13 -17.035 -28.086 14.292 1.00 0.00 C ATOM 162 O SER A 13 -17.608 -27.186 13.679 1.00 0.00 O ATOM 163 CB SER A 13 -17.197 -27.811 16.767 1.00 0.00 C ATOM 164 OG SER A 13 -17.062 -28.626 17.922 1.00 0.00 O ATOM 0 H SER A 13 -16.541 -30.171 16.530 1.00 0.00 H new ATOM 0 HA SER A 13 -18.717 -28.634 15.490 1.00 0.00 H new ATOM 0 HB2 SER A 13 -16.250 -27.318 16.548 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.930 -27.026 16.951 1.00 0.00 H new ATOM 0 HG SER A 13 -17.052 -28.060 18.722 1.00 0.00 H new ATOM 170 N LEU A 14 -15.883 -28.615 13.890 1.00 0.00 N ATOM 171 CA LEU A 14 -15.212 -28.155 12.678 1.00 0.00 C ATOM 172 C LEU A 14 -16.178 -28.162 11.499 1.00 0.00 C ATOM 173 O LEU A 14 -15.997 -27.423 10.533 1.00 0.00 O ATOM 174 CB LEU A 14 -14.005 -29.042 12.377 1.00 0.00 C ATOM 175 CG LEU A 14 -13.337 -28.647 11.059 1.00 0.00 C ATOM 176 CD1 LEU A 14 -12.789 -27.221 11.122 1.00 0.00 C ATOM 177 CD2 LEU A 14 -12.224 -29.629 10.682 1.00 0.00 C ATOM 0 H LEU A 14 -15.395 -29.362 14.385 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.868 -27.133 12.837 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.283 -28.965 13.190 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.320 -30.084 12.329 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.102 -28.686 10.284 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.320 -26.969 10.171 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.605 -26.526 11.320 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.051 -27.150 11.921 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.770 -29.320 9.741 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.466 -29.638 11.465 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.643 -30.629 10.571 1.00 0.00 H new ATOM 189 N GLN A 15 -17.206 -28.997 11.587 1.00 0.00 N ATOM 190 CA GLN A 15 -18.207 -29.098 10.529 1.00 0.00 C ATOM 191 C GLN A 15 -19.059 -27.835 10.483 1.00 0.00 C ATOM 192 O GLN A 15 -19.639 -27.503 9.449 1.00 0.00 O ATOM 193 CB GLN A 15 -19.094 -30.317 10.767 1.00 0.00 C ATOM 194 CG GLN A 15 -19.822 -30.727 9.489 1.00 0.00 C ATOM 195 CD GLN A 15 -18.831 -31.312 8.484 1.00 0.00 C ATOM 196 OE1 GLN A 15 -17.991 -32.138 8.841 1.00 0.00 O ATOM 197 NE2 GLN A 15 -18.926 -30.888 7.225 1.00 0.00 N ATOM 0 H GLN A 15 -17.370 -29.616 12.381 1.00 0.00 H new ATOM 0 HA GLN A 15 -17.696 -29.209 9.573 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -18.486 -31.148 11.125 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -19.821 -30.094 11.548 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -20.593 -31.462 9.720 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.325 -29.863 9.055 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -19.637 -30.202 6.970 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -18.288 -31.249 6.516 1.00 0.00 H new ATOM 206 N ALA A 16 -19.134 -27.133 11.612 1.00 0.00 N ATOM 207 CA ALA A 16 -19.919 -25.906 11.705 1.00 0.00 C ATOM 208 C ALA A 16 -19.047 -24.691 11.419 1.00 0.00 C ATOM 209 O ALA A 16 -19.427 -23.803 10.655 1.00 0.00 O ATOM 210 CB ALA A 16 -20.526 -25.789 13.100 1.00 0.00 C ATOM 0 H ALA A 16 -18.659 -27.394 12.476 1.00 0.00 H new ATOM 0 HA ALA A 16 -20.717 -25.944 10.963 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.111 -24.872 13.166 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -21.172 -26.646 13.289 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.729 -25.765 13.843 1.00 0.00 H new ATOM 216 N SER A 17 -17.878 -24.661 12.044 1.00 0.00 N ATOM 217 CA SER A 17 -16.936 -23.558 11.874 1.00 0.00 C ATOM 218 C SER A 17 -16.051 -23.768 10.646 1.00 0.00 C ATOM 219 O SER A 17 -15.280 -22.882 10.275 1.00 0.00 O ATOM 220 CB SER A 17 -16.060 -23.445 13.113 1.00 0.00 C ATOM 221 OG SER A 17 -15.386 -22.194 13.130 1.00 0.00 O ATOM 0 H SER A 17 -17.556 -25.392 12.678 1.00 0.00 H new ATOM 0 HA SER A 17 -17.507 -22.641 11.732 1.00 0.00 H new ATOM 0 HB2 SER A 17 -16.672 -23.548 14.009 1.00 0.00 H new ATOM 0 HB3 SER A 17 -15.333 -24.257 13.128 1.00 0.00 H new ATOM 0 HG SER A 17 -14.827 -22.134 13.933 1.00 0.00 H new ATOM 227 N ALA A 18 -16.154 -24.946 10.026 1.00 0.00 N ATOM 228 CA ALA A 18 -15.357 -25.291 8.842 1.00 0.00 C ATOM 229 C ALA A 18 -15.146 -24.088 7.926 1.00 0.00 C ATOM 230 O ALA A 18 -14.045 -23.872 7.419 1.00 0.00 O ATOM 231 CB ALA A 18 -16.048 -26.406 8.064 1.00 0.00 C ATOM 0 H ALA A 18 -16.788 -25.686 10.327 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.379 -25.624 9.189 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -15.454 -26.659 7.186 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.149 -27.285 8.700 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.036 -26.071 7.749 1.00 0.00 H new ATOM 237 N THR A 19 -16.201 -23.309 7.714 1.00 0.00 N ATOM 238 CA THR A 19 -16.116 -22.134 6.852 1.00 0.00 C ATOM 239 C THR A 19 -14.989 -21.225 7.313 1.00 0.00 C ATOM 240 O THR A 19 -14.186 -20.757 6.505 1.00 0.00 O ATOM 241 CB THR A 19 -17.441 -21.374 6.857 1.00 0.00 C ATOM 242 OG1 THR A 19 -18.459 -22.175 7.438 1.00 0.00 O ATOM 243 CG2 THR A 19 -17.841 -20.967 5.440 1.00 0.00 C ATOM 0 H THR A 19 -17.121 -23.468 8.125 1.00 0.00 H new ATOM 0 HA THR A 19 -15.907 -22.464 5.834 1.00 0.00 H new ATOM 0 HB THR A 19 -17.314 -20.469 7.451 1.00 0.00 H new ATOM 0 HG1 THR A 19 -18.438 -22.075 8.413 1.00 0.00 H new ATOM 0 HG21 THR A 19 -18.788 -20.427 5.470 1.00 0.00 H new ATOM 0 HG22 THR A 19 -17.070 -20.324 5.015 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.951 -21.859 4.823 1.00 0.00 H new ATOM 251 N GLU A 20 -14.926 -20.983 8.616 1.00 0.00 N ATOM 252 CA GLU A 20 -13.895 -20.141 9.188 1.00 0.00 C ATOM 253 C GLU A 20 -12.507 -20.725 8.921 1.00 0.00 C ATOM 254 O GLU A 20 -11.500 -20.036 9.077 1.00 0.00 O ATOM 255 CB GLU A 20 -14.130 -20.023 10.693 1.00 0.00 C ATOM 256 CG GLU A 20 -15.012 -18.823 11.050 1.00 0.00 C ATOM 257 CD GLU A 20 -16.255 -18.783 10.167 1.00 0.00 C ATOM 258 OE1 GLU A 20 -17.276 -19.395 10.547 1.00 0.00 O ATOM 259 OE2 GLU A 20 -16.204 -18.138 9.098 1.00 0.00 O ATOM 0 H GLU A 20 -15.584 -21.363 9.297 1.00 0.00 H new ATOM 0 HA GLU A 20 -13.942 -19.155 8.725 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -14.598 -20.937 11.058 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.171 -19.931 11.202 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -15.306 -18.881 12.098 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.445 -17.900 10.929 1.00 0.00 H new ATOM 266 N TYR A 21 -12.452 -22.001 8.529 1.00 0.00 N ATOM 267 CA TYR A 21 -11.181 -22.662 8.259 1.00 0.00 C ATOM 268 C TYR A 21 -10.823 -22.608 6.776 1.00 0.00 C ATOM 269 O TYR A 21 -9.699 -22.943 6.399 1.00 0.00 O ATOM 270 CB TYR A 21 -11.245 -24.114 8.722 1.00 0.00 C ATOM 271 CG TYR A 21 -10.827 -24.283 10.161 1.00 0.00 C ATOM 272 CD1 TYR A 21 -11.703 -23.956 11.181 1.00 0.00 C ATOM 273 CD2 TYR A 21 -9.565 -24.763 10.463 1.00 0.00 C ATOM 274 CE1 TYR A 21 -11.317 -24.111 12.502 1.00 0.00 C ATOM 275 CE2 TYR A 21 -9.179 -24.918 11.784 1.00 0.00 C ATOM 276 CZ TYR A 21 -10.057 -24.591 12.797 1.00 0.00 C ATOM 277 OH TYR A 21 -9.674 -24.744 14.111 1.00 0.00 O ATOM 0 H TYR A 21 -13.272 -22.592 8.393 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.404 -22.133 8.811 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.262 -24.487 8.597 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.602 -24.723 8.087 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -12.688 -23.580 10.947 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -8.880 -25.017 9.668 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.000 -23.857 13.299 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.194 -25.293 12.020 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.759 -25.093 14.147 1.00 0.00 H new ATOM 287 N ILE A 22 -11.763 -22.183 5.928 1.00 0.00 N ATOM 288 CA ILE A 22 -11.520 -22.086 4.501 1.00 0.00 C ATOM 289 C ILE A 22 -10.167 -21.418 4.236 1.00 0.00 C ATOM 290 O ILE A 22 -9.368 -21.908 3.438 1.00 0.00 O ATOM 291 CB ILE A 22 -12.683 -21.304 3.883 1.00 0.00 C ATOM 292 CG1 ILE A 22 -13.884 -22.244 3.641 1.00 0.00 C ATOM 293 CG2 ILE A 22 -12.281 -20.617 2.584 1.00 0.00 C ATOM 294 CD1 ILE A 22 -13.649 -23.147 2.422 1.00 0.00 C ATOM 0 H ILE A 22 -12.701 -21.901 6.214 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.471 -23.074 4.044 1.00 0.00 H new ATOM 0 HB ILE A 22 -12.969 -20.525 4.589 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -14.051 -22.859 4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -14.787 -21.652 3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -13.135 -20.074 2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.467 -19.919 2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.953 -21.366 1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -14.512 -23.797 2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.507 -22.530 1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -12.760 -23.756 2.586 1.00 0.00 H new ATOM 306 N GLY A 23 -9.916 -20.306 4.918 1.00 0.00 N ATOM 307 CA GLY A 23 -8.660 -19.581 4.762 1.00 0.00 C ATOM 308 C GLY A 23 -7.625 -20.096 5.753 1.00 0.00 C ATOM 309 O GLY A 23 -6.462 -20.301 5.406 1.00 0.00 O ATOM 0 H GLY A 23 -10.565 -19.887 5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.289 -19.699 3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.826 -18.515 4.920 1.00 0.00 H new ATOM 313 N TYR A 24 -8.062 -20.304 6.990 1.00 0.00 N ATOM 314 CA TYR A 24 -7.190 -20.796 8.045 1.00 0.00 C ATOM 315 C TYR A 24 -7.181 -22.322 8.063 1.00 0.00 C ATOM 316 O TYR A 24 -7.392 -22.933 9.110 1.00 0.00 O ATOM 317 CB TYR A 24 -7.681 -20.273 9.386 1.00 0.00 C ATOM 318 CG TYR A 24 -8.052 -18.812 9.346 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.182 -17.890 8.789 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.263 -18.389 9.868 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.523 -16.548 8.754 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.602 -17.047 9.832 1.00 0.00 C ATOM 323 CZ TYR A 24 -8.731 -16.134 9.275 1.00 0.00 C ATOM 324 OH TYR A 24 -9.070 -14.800 9.242 1.00 0.00 O ATOM 0 H TYR A 24 -9.024 -20.137 7.286 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.175 -20.444 7.859 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.547 -20.854 9.702 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.905 -20.425 10.136 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.237 -18.217 8.382 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.943 -19.106 10.303 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.845 -15.828 8.320 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.546 -16.716 10.239 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.953 -14.677 9.648 1.00 0.00 H new ATOM 334 N ALA A 25 -6.946 -22.940 6.907 1.00 0.00 N ATOM 335 CA ALA A 25 -6.920 -24.397 6.818 1.00 0.00 C ATOM 336 C ALA A 25 -5.500 -24.892 6.578 1.00 0.00 C ATOM 337 O ALA A 25 -4.889 -25.503 7.455 1.00 0.00 O ATOM 338 CB ALA A 25 -7.838 -24.871 5.688 1.00 0.00 C ATOM 0 H ALA A 25 -6.772 -22.458 6.025 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.277 -24.808 7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.811 -25.959 5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.858 -24.543 5.886 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.499 -24.449 4.742 1.00 0.00 H new ATOM 344 N TRP A 26 -4.972 -24.626 5.386 1.00 0.00 N ATOM 345 CA TRP A 26 -3.630 -25.040 5.036 1.00 0.00 C ATOM 346 C TRP A 26 -2.622 -24.378 5.962 1.00 0.00 C ATOM 347 O TRP A 26 -1.750 -25.041 6.523 1.00 0.00 O ATOM 348 CB TRP A 26 -3.359 -24.655 3.592 1.00 0.00 C ATOM 349 CG TRP A 26 -3.994 -25.598 2.614 1.00 0.00 C ATOM 350 CD1 TRP A 26 -4.878 -25.274 1.621 1.00 0.00 C ATOM 351 CD2 TRP A 26 -3.800 -27.026 2.535 1.00 0.00 C ATOM 352 NE1 TRP A 26 -5.225 -26.415 0.953 1.00 0.00 N ATOM 353 CE2 TRP A 26 -4.591 -27.497 1.479 1.00 0.00 C ATOM 354 CE3 TRP A 26 -3.036 -27.950 3.253 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -4.636 -28.837 1.132 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -3.076 -29.294 2.911 1.00 0.00 C ATOM 357 CH2 TRP A 26 -3.870 -29.734 1.859 1.00 0.00 C ATOM 0 H TRP A 26 -5.462 -24.122 4.647 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.535 -26.120 5.147 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.732 -23.647 3.413 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.283 -24.632 3.422 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -5.241 -24.281 1.401 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.873 -26.450 0.166 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.416 -27.619 4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -5.254 -29.175 0.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.484 -30.005 3.468 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.890 -30.784 1.606 1.00 0.00 H new ATOM 368 N ALA A 27 -2.756 -23.066 6.130 1.00 0.00 N ATOM 369 CA ALA A 27 -1.863 -22.319 7.006 1.00 0.00 C ATOM 370 C ALA A 27 -1.974 -22.858 8.424 1.00 0.00 C ATOM 371 O ALA A 27 -1.010 -22.825 9.188 1.00 0.00 O ATOM 372 CB ALA A 27 -2.222 -20.835 6.979 1.00 0.00 C ATOM 0 H ALA A 27 -3.472 -22.501 5.673 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.837 -22.436 6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.549 -20.286 7.637 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.125 -20.456 5.962 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.249 -20.703 7.319 1.00 0.00 H new ATOM 378 N MET A 28 -3.154 -23.372 8.764 1.00 0.00 N ATOM 379 CA MET A 28 -3.391 -23.940 10.077 1.00 0.00 C ATOM 380 C MET A 28 -2.587 -25.223 10.204 1.00 0.00 C ATOM 381 O MET A 28 -1.951 -25.480 11.226 1.00 0.00 O ATOM 382 CB MET A 28 -4.887 -24.231 10.239 1.00 0.00 C ATOM 383 CG MET A 28 -5.279 -24.621 11.666 1.00 0.00 C ATOM 384 SD MET A 28 -4.485 -23.616 12.936 1.00 0.00 S ATOM 385 CE MET A 28 -5.269 -22.024 12.646 1.00 0.00 C ATOM 0 H MET A 28 -3.961 -23.404 8.141 1.00 0.00 H new ATOM 0 HA MET A 28 -3.083 -23.242 10.855 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.455 -23.350 9.942 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.169 -25.036 9.560 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.361 -24.537 11.772 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.023 -25.668 11.831 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.881 -21.293 13.356 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.055 -21.693 11.630 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.347 -22.120 12.776 1.00 0.00 H new ATOM 395 N VAL A 29 -2.605 -26.014 9.134 1.00 0.00 N ATOM 396 CA VAL A 29 -1.865 -27.265 9.084 1.00 0.00 C ATOM 397 C VAL A 29 -0.387 -26.971 9.279 1.00 0.00 C ATOM 398 O VAL A 29 0.311 -27.673 10.009 1.00 0.00 O ATOM 399 CB VAL A 29 -2.096 -27.946 7.738 1.00 0.00 C ATOM 400 CG1 VAL A 29 -1.275 -29.226 7.627 1.00 0.00 C ATOM 401 CG2 VAL A 29 -3.579 -28.245 7.540 1.00 0.00 C ATOM 0 H VAL A 29 -3.130 -25.805 8.285 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.208 -27.932 9.874 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.770 -27.265 6.952 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.457 -29.692 6.659 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.215 -28.988 7.721 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.564 -29.914 8.421 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.727 -28.731 6.575 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.927 -28.905 8.335 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.145 -27.314 7.568 1.00 0.00 H new ATOM 411 N VAL A 30 0.074 -25.905 8.632 1.00 0.00 N ATOM 412 CA VAL A 30 1.461 -25.481 8.739 1.00 0.00 C ATOM 413 C VAL A 30 1.707 -24.938 10.137 1.00 0.00 C ATOM 414 O VAL A 30 2.743 -25.201 10.747 1.00 0.00 O ATOM 415 CB VAL A 30 1.750 -24.410 7.691 1.00 0.00 C ATOM 416 CG1 VAL A 30 3.146 -23.821 7.877 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.594 -24.982 6.284 1.00 0.00 C ATOM 0 H VAL A 30 -0.498 -25.318 8.025 1.00 0.00 H new ATOM 0 HA VAL A 30 2.125 -26.327 8.563 1.00 0.00 H new ATOM 0 HB VAL A 30 1.025 -23.607 7.822 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.324 -23.061 7.117 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.222 -23.370 8.866 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.890 -24.612 7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.804 -24.204 5.550 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.292 -25.808 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.574 -25.343 6.149 1.00 0.00 H new ATOM 427 N VAL A 31 0.730 -24.197 10.645 1.00 0.00 N ATOM 428 CA VAL A 31 0.812 -23.633 11.982 1.00 0.00 C ATOM 429 C VAL A 31 1.006 -24.768 12.985 1.00 0.00 C ATOM 430 O VAL A 31 1.915 -24.738 13.812 1.00 0.00 O ATOM 431 CB VAL A 31 -0.461 -22.808 12.265 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.295 -23.389 13.406 1.00 0.00 C ATOM 433 CG2 VAL A 31 -0.093 -21.360 12.572 1.00 0.00 C ATOM 0 H VAL A 31 -0.131 -23.973 10.147 1.00 0.00 H new ATOM 0 HA VAL A 31 1.664 -22.959 12.072 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.074 -22.849 11.365 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.178 -22.770 13.563 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.603 -24.403 13.152 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.699 -23.409 14.319 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.000 -20.788 12.770 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.555 -21.327 13.448 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.429 -20.928 11.718 1.00 0.00 H new ATOM 443 N ILE A 32 0.135 -25.769 12.889 1.00 0.00 N ATOM 444 CA ILE A 32 0.187 -26.931 13.768 1.00 0.00 C ATOM 445 C ILE A 32 1.616 -27.474 13.830 1.00 0.00 C ATOM 446 O ILE A 32 2.131 -27.762 14.910 1.00 0.00 O ATOM 447 CB ILE A 32 -0.792 -27.993 13.251 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.230 -27.587 13.570 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.495 -29.375 13.838 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.228 -28.620 13.052 1.00 0.00 C ATOM 0 H ILE A 32 -0.621 -25.797 12.205 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.106 -26.650 14.780 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.665 -28.057 12.170 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.347 -27.474 14.648 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.443 -26.616 13.123 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.211 -30.098 13.447 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.515 -29.678 13.562 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.577 -29.334 14.924 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.241 -28.301 13.295 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.127 -28.713 11.971 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.029 -29.584 13.520 1.00 0.00 H new ATOM 462 N VAL A 33 2.252 -27.606 12.670 1.00 0.00 N ATOM 463 CA VAL A 33 3.611 -28.104 12.601 1.00 0.00 C ATOM 464 C VAL A 33 4.534 -27.217 13.430 1.00 0.00 C ATOM 465 O VAL A 33 5.261 -27.701 14.298 1.00 0.00 O ATOM 466 CB VAL A 33 4.062 -28.149 11.143 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.547 -28.476 11.041 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.239 -29.173 10.372 1.00 0.00 C ATOM 0 H VAL A 33 1.842 -27.373 11.766 1.00 0.00 H new ATOM 0 HA VAL A 33 3.653 -29.113 13.011 1.00 0.00 H new ATOM 0 HB VAL A 33 3.903 -27.164 10.704 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.843 -28.502 9.992 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.124 -27.712 11.562 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.738 -29.448 11.496 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.569 -29.197 9.333 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.373 -30.158 10.818 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.185 -28.897 10.412 1.00 0.00 H new ATOM 478 N GLY A 34 4.493 -25.915 13.164 1.00 0.00 N ATOM 479 CA GLY A 34 5.320 -24.961 13.894 1.00 0.00 C ATOM 480 C GLY A 34 4.907 -24.918 15.357 1.00 0.00 C ATOM 481 O GLY A 34 5.728 -24.673 16.240 1.00 0.00 O ATOM 0 H GLY A 34 3.897 -25.497 12.450 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.370 -25.243 13.813 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.221 -23.970 13.452 1.00 0.00 H new ATOM 485 N ALA A 35 3.625 -25.168 15.605 1.00 0.00 N ATOM 486 CA ALA A 35 3.092 -25.170 16.962 1.00 0.00 C ATOM 487 C ALA A 35 3.568 -26.412 17.698 1.00 0.00 C ATOM 488 O ALA A 35 3.888 -26.358 18.884 1.00 0.00 O ATOM 489 CB ALA A 35 1.567 -25.135 16.929 1.00 0.00 C ATOM 0 H ALA A 35 2.935 -25.372 14.882 1.00 0.00 H new ATOM 0 HA ALA A 35 3.451 -24.284 17.485 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.181 -25.137 17.948 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.235 -24.232 16.417 1.00 0.00 H new ATOM 0 HB3 ALA A 35 1.194 -26.011 16.398 1.00 0.00 H new ATOM 495 N THR A 36 3.624 -27.534 16.980 1.00 0.00 N ATOM 496 CA THR A 36 4.075 -28.800 17.558 1.00 0.00 C ATOM 497 C THR A 36 5.345 -28.576 18.373 1.00 0.00 C ATOM 498 O THR A 36 5.425 -28.965 19.539 1.00 0.00 O ATOM 499 CB THR A 36 4.324 -29.819 16.442 1.00 0.00 C ATOM 500 OG1 THR A 36 3.099 -30.137 15.798 1.00 0.00 O ATOM 501 CG2 THR A 36 4.970 -31.091 16.989 1.00 0.00 C ATOM 0 H THR A 36 3.362 -27.592 15.996 1.00 0.00 H new ATOM 0 HA THR A 36 3.303 -29.190 18.221 1.00 0.00 H new ATOM 0 HB THR A 36 5.010 -29.374 15.721 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.721 -29.327 15.396 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.134 -31.795 16.173 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.925 -30.844 17.453 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.312 -31.543 17.731 1.00 0.00 H new