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+ 167:sc= -0.0532 (180deg=-0.471) USER MOD Single : A 12 ASN : amide:sc= 0.306 X(o=0.31,f=0) USER MOD Single : A 13 SER OG : rot -55:sc= -4.49! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.281 USER MOD Single : A 19 THR OG1 : rot 88:sc= 0.209 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 70:sc= 0.99 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -23.695 -31.060 26.230 1.00 0.00 N ATOM 60 CA PRO A 6 -24.069 -29.818 25.542 1.00 0.00 C ATOM 61 C PRO A 6 -22.866 -28.885 25.449 1.00 0.00 C ATOM 62 O PRO A 6 -22.851 -27.940 24.661 1.00 0.00 O ATOM 63 CB PRO A 6 -25.148 -29.218 26.432 1.00 0.00 C ATOM 64 CG PRO A 6 -24.884 -29.782 27.787 1.00 0.00 C ATOM 65 CD PRO A 6 -24.278 -31.137 27.574 1.00 0.00 C ATOM 0 HA PRO A 6 -24.413 -29.983 24.521 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.094 -28.129 26.440 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.144 -29.485 26.080 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.208 -29.139 28.350 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.807 -29.856 28.363 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -23.520 -31.357 28.326 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.029 -31.924 27.638 1.00 0.00 H new ATOM 73 N ALA A 7 -21.854 -29.171 26.271 1.00 0.00 N ATOM 74 CA ALA A 7 -20.632 -28.382 26.309 1.00 0.00 C ATOM 75 C ALA A 7 -19.853 -28.550 25.010 1.00 0.00 C ATOM 76 O ALA A 7 -19.161 -27.631 24.570 1.00 0.00 O ATOM 77 CB ALA A 7 -19.774 -28.823 27.497 1.00 0.00 C ATOM 0 H ALA A 7 -21.863 -29.954 26.925 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.892 -27.330 26.423 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.859 -28.231 27.524 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -20.330 -28.674 28.423 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.521 -29.878 27.391 1.00 0.00 H new ATOM 83 N LYS A 8 -19.967 -29.727 24.399 1.00 0.00 N ATOM 84 CA LYS A 8 -19.267 -30.009 23.149 1.00 0.00 C ATOM 85 C LYS A 8 -19.842 -29.173 22.004 1.00 0.00 C ATOM 86 O LYS A 8 -19.202 -29.006 20.967 1.00 0.00 O ATOM 87 CB LYS A 8 -19.372 -31.495 22.814 1.00 0.00 C ATOM 88 CG LYS A 8 -20.799 -31.884 22.430 1.00 0.00 C ATOM 89 CD LYS A 8 -20.926 -32.096 20.920 1.00 0.00 C ATOM 90 CE LYS A 8 -22.233 -32.801 20.544 1.00 0.00 C ATOM 91 NZ LYS A 8 -23.297 -32.587 21.569 1.00 0.00 N ATOM 0 H LYS A 8 -20.536 -30.498 24.748 1.00 0.00 H new ATOM 0 HA LYS A 8 -18.217 -29.744 23.276 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -18.696 -31.732 21.993 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -19.051 -32.086 23.672 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.084 -32.797 22.953 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -21.490 -31.104 22.750 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.876 -31.132 20.414 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.081 -32.686 20.565 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.580 -32.432 19.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.049 -33.869 20.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -24.216 -32.885 21.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -23.079 -33.147 22.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -23.338 -31.579 21.821 1.00 0.00 H new ATOM 105 N ALA A 9 -21.055 -28.656 22.196 1.00 0.00 N ATOM 106 CA ALA A 9 -21.718 -27.845 21.176 1.00 0.00 C ATOM 107 C ALA A 9 -20.773 -26.783 20.621 1.00 0.00 C ATOM 108 O ALA A 9 -20.368 -26.851 19.461 1.00 0.00 O ATOM 109 CB ALA A 9 -22.956 -27.176 21.767 1.00 0.00 C ATOM 0 H ALA A 9 -21.599 -28.785 23.049 1.00 0.00 H new ATOM 0 HA ALA A 9 -22.015 -28.502 20.358 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -23.445 -26.574 21.001 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -23.647 -27.940 22.124 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -22.662 -26.536 22.599 1.00 0.00 H new ATOM 115 N ALA A 10 -20.433 -25.800 21.455 1.00 0.00 N ATOM 116 CA ALA A 10 -19.541 -24.705 21.054 1.00 0.00 C ATOM 117 C ALA A 10 -18.387 -25.215 20.195 1.00 0.00 C ATOM 118 O ALA A 10 -17.936 -24.527 19.280 1.00 0.00 O ATOM 119 CB ALA A 10 -18.992 -24.005 22.295 1.00 0.00 C ATOM 0 H ALA A 10 -20.763 -25.737 22.418 1.00 0.00 H new ATOM 0 HA ALA A 10 -20.119 -23.998 20.459 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -18.331 -23.193 21.992 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -19.818 -23.601 22.880 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -18.435 -24.720 22.900 1.00 0.00 H new ATOM 125 N PHE A 11 -17.917 -26.422 20.487 1.00 0.00 N ATOM 126 CA PHE A 11 -16.818 -27.012 19.721 1.00 0.00 C ATOM 127 C PHE A 11 -17.339 -27.519 18.380 1.00 0.00 C ATOM 128 O PHE A 11 -16.777 -27.208 17.330 1.00 0.00 O ATOM 129 CB PHE A 11 -16.161 -28.161 20.493 1.00 0.00 C ATOM 130 CG PHE A 11 -14.667 -27.960 20.707 1.00 0.00 C ATOM 131 CD1 PHE A 11 -14.175 -26.682 20.936 1.00 0.00 C ATOM 132 CD2 PHE A 11 -13.783 -29.041 20.681 1.00 0.00 C ATOM 133 CE1 PHE A 11 -12.819 -26.481 21.135 1.00 0.00 C ATOM 134 CE2 PHE A 11 -12.428 -28.832 20.883 1.00 0.00 C ATOM 135 CZ PHE A 11 -11.947 -27.554 21.109 1.00 0.00 C ATOM 0 H PHE A 11 -18.274 -27.009 21.241 1.00 0.00 H new ATOM 0 HA PHE A 11 -16.065 -26.242 19.553 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -16.650 -28.266 21.462 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -16.322 -29.093 19.952 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.852 -25.841 20.959 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.155 -30.039 20.504 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.442 -25.484 21.311 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.745 -29.669 20.864 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.890 -27.395 21.265 1.00 0.00 H new ATOM 145 N ASN A 12 -18.417 -28.295 18.421 1.00 0.00 N ATOM 146 CA ASN A 12 -19.015 -28.838 17.204 1.00 0.00 C ATOM 147 C ASN A 12 -19.480 -27.702 16.300 1.00 0.00 C ATOM 148 O ASN A 12 -19.528 -27.848 15.079 1.00 0.00 O ATOM 149 CB ASN A 12 -20.193 -29.747 17.551 1.00 0.00 C ATOM 150 CG ASN A 12 -20.237 -30.937 16.602 1.00 0.00 C ATOM 151 OD1 ASN A 12 -20.326 -32.086 17.035 1.00 0.00 O ATOM 152 ND2 ASN A 12 -20.170 -30.663 15.305 1.00 0.00 N ATOM 0 H ASN A 12 -18.895 -28.562 19.282 1.00 0.00 H new ATOM 0 HA ASN A 12 -18.264 -29.426 16.677 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -20.102 -30.096 18.580 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -21.126 -29.186 17.486 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -20.192 -31.420 14.622 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -20.097 -29.695 14.991 1.00 0.00 H new ATOM 159 N SER A 13 -19.818 -26.570 16.909 1.00 0.00 N ATOM 160 CA SER A 13 -20.275 -25.400 16.165 1.00 0.00 C ATOM 161 C SER A 13 -19.247 -25.016 15.107 1.00 0.00 C ATOM 162 O SER A 13 -19.588 -24.430 14.080 1.00 0.00 O ATOM 163 CB SER A 13 -20.498 -24.232 17.121 1.00 0.00 C ATOM 164 OG SER A 13 -20.324 -24.656 18.461 1.00 0.00 O ATOM 0 H SER A 13 -19.784 -26.437 17.920 1.00 0.00 H new ATOM 0 HA SER A 13 -21.216 -25.642 15.671 1.00 0.00 H new ATOM 0 HB2 SER A 13 -19.799 -23.427 16.893 1.00 0.00 H new ATOM 0 HB3 SER A 13 -21.502 -23.829 16.987 1.00 0.00 H new ATOM 0 HG SER A 13 -20.918 -25.414 18.644 1.00 0.00 H new ATOM 170 N LEU A 14 -17.988 -25.355 15.365 1.00 0.00 N ATOM 171 CA LEU A 14 -16.906 -25.049 14.435 1.00 0.00 C ATOM 172 C LEU A 14 -17.171 -25.697 13.081 1.00 0.00 C ATOM 173 O LEU A 14 -16.660 -25.246 12.056 1.00 0.00 O ATOM 174 CB LEU A 14 -15.577 -25.543 15.001 1.00 0.00 C ATOM 175 CG LEU A 14 -14.426 -25.260 14.037 1.00 0.00 C ATOM 176 CD1 LEU A 14 -14.167 -23.757 13.920 1.00 0.00 C ATOM 177 CD2 LEU A 14 -13.150 -25.990 14.464 1.00 0.00 C ATOM 0 H LEU A 14 -17.691 -25.842 16.211 1.00 0.00 H new ATOM 0 HA LEU A 14 -16.855 -23.969 14.300 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.382 -25.056 15.957 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.637 -26.614 15.195 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.719 -25.637 13.057 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.343 -23.583 13.228 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.064 -23.261 13.549 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.909 -23.355 14.900 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.350 -25.768 13.758 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.857 -25.658 15.460 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.333 -27.064 14.479 1.00 0.00 H new ATOM 189 N GLN A 15 -17.977 -26.753 13.083 1.00 0.00 N ATOM 190 CA GLN A 15 -18.317 -27.462 11.855 1.00 0.00 C ATOM 191 C GLN A 15 -19.107 -26.555 10.916 1.00 0.00 C ATOM 192 O GLN A 15 -19.152 -26.786 9.709 1.00 0.00 O ATOM 193 CB GLN A 15 -19.137 -28.707 12.184 1.00 0.00 C ATOM 194 CG GLN A 15 -19.358 -29.568 10.943 1.00 0.00 C ATOM 195 CD GLN A 15 -20.786 -30.095 10.916 1.00 0.00 C ATOM 196 OE1 GLN A 15 -21.584 -29.711 10.060 1.00 0.00 O ATOM 197 NE2 GLN A 15 -21.112 -30.974 11.856 1.00 0.00 N ATOM 0 H GLN A 15 -18.408 -27.138 13.924 1.00 0.00 H new ATOM 0 HA GLN A 15 -17.394 -27.760 11.358 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -18.625 -29.291 12.948 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -20.100 -28.412 12.601 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -19.162 -28.982 10.045 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -18.655 -30.401 10.940 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.419 -31.264 12.546 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -22.056 -31.359 11.889 1.00 0.00 H new ATOM 206 N ALA A 16 -19.734 -25.524 11.479 1.00 0.00 N ATOM 207 CA ALA A 16 -20.527 -24.586 10.693 1.00 0.00 C ATOM 208 C ALA A 16 -19.635 -23.545 10.020 1.00 0.00 C ATOM 209 O ALA A 16 -20.045 -22.900 9.055 1.00 0.00 O ATOM 210 CB ALA A 16 -21.544 -23.890 11.592 1.00 0.00 C ATOM 0 H ALA A 16 -19.707 -25.318 12.478 1.00 0.00 H new ATOM 0 HA ALA A 16 -21.048 -25.145 9.916 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -22.134 -23.190 11.000 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -22.204 -24.634 12.039 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.022 -23.348 12.380 1.00 0.00 H new ATOM 216 N SER A 17 -18.420 -23.374 10.537 1.00 0.00 N ATOM 217 CA SER A 17 -17.486 -22.395 9.982 1.00 0.00 C ATOM 218 C SER A 17 -16.341 -23.080 9.242 1.00 0.00 C ATOM 219 O SER A 17 -15.908 -22.613 8.191 1.00 0.00 O ATOM 220 CB SER A 17 -16.928 -21.520 11.099 1.00 0.00 C ATOM 221 OG SER A 17 -15.987 -20.592 10.576 1.00 0.00 O ATOM 0 H SER A 17 -18.060 -23.897 11.335 1.00 0.00 H new ATOM 0 HA SER A 17 -18.030 -21.776 9.269 1.00 0.00 H new ATOM 0 HB2 SER A 17 -17.740 -20.986 11.592 1.00 0.00 H new ATOM 0 HB3 SER A 17 -16.452 -22.144 11.855 1.00 0.00 H new ATOM 0 HG SER A 17 -15.637 -20.036 11.303 1.00 0.00 H new ATOM 227 N ALA A 18 -15.843 -24.179 9.797 1.00 0.00 N ATOM 228 CA ALA A 18 -14.736 -24.911 9.185 1.00 0.00 C ATOM 229 C ALA A 18 -14.999 -25.168 7.704 1.00 0.00 C ATOM 230 O ALA A 18 -14.152 -24.881 6.858 1.00 0.00 O ATOM 231 CB ALA A 18 -14.519 -26.235 9.912 1.00 0.00 C ATOM 0 H ALA A 18 -16.186 -24.584 10.668 1.00 0.00 H new ATOM 0 HA ALA A 18 -13.837 -24.300 9.271 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.692 -26.773 9.449 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.285 -26.041 10.959 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -15.425 -26.838 9.849 1.00 0.00 H new ATOM 237 N THR A 19 -16.174 -25.717 7.394 1.00 0.00 N ATOM 238 CA THR A 19 -16.554 -26.027 6.010 1.00 0.00 C ATOM 239 C THR A 19 -16.102 -24.933 5.046 1.00 0.00 C ATOM 240 O THR A 19 -15.805 -25.203 3.882 1.00 0.00 O ATOM 241 CB THR A 19 -18.066 -26.197 5.921 1.00 0.00 C ATOM 242 OG1 THR A 19 -18.561 -26.778 7.119 1.00 0.00 O ATOM 243 CG2 THR A 19 -18.444 -27.064 4.725 1.00 0.00 C ATOM 0 H THR A 19 -16.884 -25.958 8.085 1.00 0.00 H new ATOM 0 HA THR A 19 -16.058 -26.954 5.723 1.00 0.00 H new ATOM 0 HB THR A 19 -18.516 -25.213 5.788 1.00 0.00 H new ATOM 0 HG1 THR A 19 -18.764 -26.071 7.766 1.00 0.00 H new ATOM 0 HG21 THR A 19 -19.528 -27.172 4.682 1.00 0.00 H new ATOM 0 HG22 THR A 19 -18.089 -26.594 3.808 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.986 -28.047 4.829 1.00 0.00 H new ATOM 251 N GLU A 20 -16.073 -23.700 5.532 1.00 0.00 N ATOM 252 CA GLU A 20 -15.688 -22.563 4.734 1.00 0.00 C ATOM 253 C GLU A 20 -14.159 -22.410 4.648 1.00 0.00 C ATOM 254 O GLU A 20 -13.613 -22.229 3.559 1.00 0.00 O ATOM 255 CB GLU A 20 -16.334 -21.327 5.361 1.00 0.00 C ATOM 256 CG GLU A 20 -15.665 -20.053 4.899 1.00 0.00 C ATOM 257 CD GLU A 20 -16.697 -18.964 4.636 1.00 0.00 C ATOM 258 OE1 GLU A 20 -17.596 -18.779 5.484 1.00 0.00 O ATOM 259 OE2 GLU A 20 -16.604 -18.296 3.586 1.00 0.00 O ATOM 0 H GLU A 20 -16.318 -23.468 6.495 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.031 -22.697 3.708 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.392 -21.298 5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -16.274 -21.396 6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -14.957 -19.714 5.655 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.094 -20.246 3.991 1.00 0.00 H new ATOM 266 N TYR A 21 -13.480 -22.427 5.795 1.00 0.00 N ATOM 267 CA TYR A 21 -12.033 -22.230 5.833 1.00 0.00 C ATOM 268 C TYR A 21 -11.238 -23.527 5.684 1.00 0.00 C ATOM 269 O TYR A 21 -10.020 -23.480 5.517 1.00 0.00 O ATOM 270 CB TYR A 21 -11.662 -21.552 7.143 1.00 0.00 C ATOM 271 CG TYR A 21 -12.449 -20.289 7.386 1.00 0.00 C ATOM 272 CD1 TYR A 21 -12.196 -19.157 6.631 1.00 0.00 C ATOM 273 CD2 TYR A 21 -13.428 -20.261 8.364 1.00 0.00 C ATOM 274 CE1 TYR A 21 -12.922 -17.999 6.854 1.00 0.00 C ATOM 275 CE2 TYR A 21 -14.153 -19.102 8.586 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.896 -17.977 7.830 1.00 0.00 C ATOM 277 OH TYR A 21 -14.617 -16.826 8.051 1.00 0.00 O ATOM 0 H TYR A 21 -13.909 -22.575 6.708 1.00 0.00 H new ATOM 0 HA TYR A 21 -11.771 -21.607 4.978 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -11.831 -22.245 7.967 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.598 -21.317 7.137 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.432 -19.177 5.868 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -13.627 -21.143 8.954 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.726 -17.115 6.265 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.917 -19.079 9.349 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.264 -16.978 8.771 1.00 0.00 H new ATOM 287 N ILE A 22 -11.895 -24.685 5.735 1.00 0.00 N ATOM 288 CA ILE A 22 -11.184 -25.946 5.594 1.00 0.00 C ATOM 289 C ILE A 22 -10.374 -25.936 4.291 1.00 0.00 C ATOM 290 O ILE A 22 -9.388 -26.660 4.164 1.00 0.00 O ATOM 291 CB ILE A 22 -12.193 -27.117 5.638 1.00 0.00 C ATOM 292 CG1 ILE A 22 -12.566 -27.491 7.092 1.00 0.00 C ATOM 293 CG2 ILE A 22 -11.660 -28.345 4.908 1.00 0.00 C ATOM 294 CD1 ILE A 22 -13.445 -28.757 7.147 1.00 0.00 C ATOM 0 H ILE A 22 -12.902 -24.772 5.871 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.485 -26.079 6.419 1.00 0.00 H new ATOM 0 HB ILE A 22 -13.092 -26.774 5.127 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.657 -27.654 7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -13.096 -26.660 7.557 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -12.396 -29.147 4.960 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.470 -28.094 3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.732 -28.673 5.377 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -13.686 -28.988 8.185 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -14.366 -28.585 6.590 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -12.905 -29.594 6.705 1.00 0.00 H new ATOM 306 N GLY A 23 -10.785 -25.106 3.336 1.00 0.00 N ATOM 307 CA GLY A 23 -10.078 -25.005 2.063 1.00 0.00 C ATOM 308 C GLY A 23 -8.634 -24.582 2.300 1.00 0.00 C ATOM 309 O GLY A 23 -7.724 -25.000 1.583 1.00 0.00 O ATOM 0 H GLY A 23 -11.599 -24.497 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.104 -25.964 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.576 -24.282 1.418 1.00 0.00 H new ATOM 313 N TYR A 24 -8.436 -23.752 3.319 1.00 0.00 N ATOM 314 CA TYR A 24 -7.114 -23.262 3.678 1.00 0.00 C ATOM 315 C TYR A 24 -6.538 -24.108 4.807 1.00 0.00 C ATOM 316 O TYR A 24 -5.905 -23.587 5.727 1.00 0.00 O ATOM 317 CB TYR A 24 -7.222 -21.808 4.115 1.00 0.00 C ATOM 318 CG TYR A 24 -7.598 -20.882 2.984 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.925 -20.737 2.618 1.00 0.00 C ATOM 320 CD2 TYR A 24 -6.616 -20.179 2.307 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.269 -19.889 1.580 1.00 0.00 C ATOM 322 CE2 TYR A 24 -6.962 -19.332 1.269 1.00 0.00 C ATOM 323 CZ TYR A 24 -8.287 -19.191 0.910 1.00 0.00 C ATOM 324 OH TYR A 24 -8.629 -18.348 -0.122 1.00 0.00 O ATOM 0 H TYR A 24 -9.186 -23.402 3.916 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.450 -23.332 2.816 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.966 -21.726 4.908 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.269 -21.489 4.538 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.693 -21.286 3.143 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.580 -20.292 2.589 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.304 -19.774 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -6.197 -18.782 0.741 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.820 -17.932 -0.487 1.00 0.00 H new ATOM 334 N ALA A 25 -6.773 -25.416 4.738 1.00 0.00 N ATOM 335 CA ALA A 25 -6.290 -26.343 5.758 1.00 0.00 C ATOM 336 C ALA A 25 -4.784 -26.548 5.638 1.00 0.00 C ATOM 337 O ALA A 25 -4.054 -26.429 6.623 1.00 0.00 O ATOM 338 CB ALA A 25 -7.005 -27.689 5.624 1.00 0.00 C ATOM 0 H ALA A 25 -7.297 -25.859 3.983 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.505 -25.914 6.737 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.638 -28.374 6.389 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.078 -27.545 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.809 -28.109 4.637 1.00 0.00 H new ATOM 344 N TRP A 26 -4.321 -26.859 4.429 1.00 0.00 N ATOM 345 CA TRP A 26 -2.901 -27.084 4.185 1.00 0.00 C ATOM 346 C TRP A 26 -2.070 -25.965 4.803 1.00 0.00 C ATOM 347 O TRP A 26 -0.986 -26.204 5.334 1.00 0.00 O ATOM 348 CB TRP A 26 -2.646 -27.159 2.684 1.00 0.00 C ATOM 349 CG TRP A 26 -2.361 -28.553 2.215 1.00 0.00 C ATOM 350 CD1 TRP A 26 -2.974 -29.208 1.184 1.00 0.00 C ATOM 351 CD2 TRP A 26 -1.393 -29.473 2.761 1.00 0.00 C ATOM 352 NE1 TRP A 26 -2.434 -30.458 1.072 1.00 0.00 N ATOM 353 CE2 TRP A 26 -1.472 -30.654 2.013 1.00 0.00 C ATOM 354 CE3 TRP A 26 -0.469 -29.410 3.806 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -0.668 -31.750 2.280 1.00 0.00 C ATOM 356 CZ3 TRP A 26 0.341 -30.505 4.078 1.00 0.00 C ATOM 357 CH2 TRP A 26 0.242 -31.664 3.321 1.00 0.00 C ATOM 0 H TRP A 26 -4.911 -26.961 3.603 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.607 -28.026 4.648 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.515 -26.772 2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.804 -26.515 2.430 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.757 -28.804 0.560 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.714 -31.150 0.377 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.384 -28.513 4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.749 -32.651 1.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.055 -30.454 4.887 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.880 -32.506 3.545 1.00 0.00 H new ATOM 368 N ALA A 27 -2.594 -24.746 4.740 1.00 0.00 N ATOM 369 CA ALA A 27 -1.910 -23.590 5.305 1.00 0.00 C ATOM 370 C ALA A 27 -2.126 -23.550 6.812 1.00 0.00 C ATOM 371 O ALA A 27 -1.221 -23.200 7.567 1.00 0.00 O ATOM 372 CB ALA A 27 -2.433 -22.310 4.662 1.00 0.00 C ATOM 0 H ALA A 27 -3.491 -24.533 4.303 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.842 -23.671 5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.917 -21.451 5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.254 -22.343 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.503 -22.220 4.849 1.00 0.00 H new ATOM 378 N MET A 28 -3.327 -23.929 7.247 1.00 0.00 N ATOM 379 CA MET A 28 -3.648 -23.953 8.664 1.00 0.00 C ATOM 380 C MET A 28 -2.765 -24.986 9.345 1.00 0.00 C ATOM 381 O MET A 28 -2.304 -24.789 10.470 1.00 0.00 O ATOM 382 CB MET A 28 -5.126 -24.310 8.849 1.00 0.00 C ATOM 383 CG MET A 28 -5.585 -24.213 10.305 1.00 0.00 C ATOM 384 SD MET A 28 -4.990 -22.734 11.148 1.00 0.00 S ATOM 385 CE MET A 28 -5.828 -21.447 10.209 1.00 0.00 C ATOM 0 H MET A 28 -4.089 -24.222 6.636 1.00 0.00 H new ATOM 0 HA MET A 28 -3.470 -22.974 9.108 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.735 -23.645 8.237 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.298 -25.323 8.486 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.674 -24.226 10.336 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.240 -25.094 10.846 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.560 -20.470 10.611 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.526 -21.504 9.163 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.907 -21.586 10.283 1.00 0.00 H new ATOM 395 N VAL A 29 -2.517 -26.084 8.634 1.00 0.00 N ATOM 396 CA VAL A 29 -1.669 -27.155 9.137 1.00 0.00 C ATOM 397 C VAL A 29 -0.266 -26.612 9.357 1.00 0.00 C ATOM 398 O VAL A 29 0.379 -26.902 10.364 1.00 0.00 O ATOM 399 CB VAL A 29 -1.644 -28.306 8.132 1.00 0.00 C ATOM 400 CG1 VAL A 29 -0.646 -29.380 8.558 1.00 0.00 C ATOM 401 CG2 VAL A 29 -3.038 -28.906 7.975 1.00 0.00 C ATOM 0 H VAL A 29 -2.896 -26.253 7.702 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.062 -27.529 10.082 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.325 -27.909 7.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.647 -30.188 7.827 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.352 -28.946 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.930 -29.774 9.534 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.003 -29.724 7.256 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.382 -29.283 8.938 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.726 -28.139 7.619 1.00 0.00 H new ATOM 411 N VAL A 30 0.187 -25.802 8.408 1.00 0.00 N ATOM 412 CA VAL A 30 1.502 -25.184 8.484 1.00 0.00 C ATOM 413 C VAL A 30 1.546 -24.265 9.697 1.00 0.00 C ATOM 414 O VAL A 30 2.552 -24.193 10.402 1.00 0.00 O ATOM 415 CB VAL A 30 1.770 -24.410 7.194 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.999 -23.515 7.318 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.934 -25.377 6.024 1.00 0.00 C ATOM 0 H VAL A 30 -0.343 -25.557 7.571 1.00 0.00 H new ATOM 0 HA VAL A 30 2.277 -25.943 8.594 1.00 0.00 H new ATOM 0 HB VAL A 30 0.911 -23.766 7.009 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.157 -22.981 6.381 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.846 -22.797 8.123 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.874 -24.127 7.539 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.124 -24.814 5.110 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.772 -26.046 6.219 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.022 -25.963 5.906 1.00 0.00 H new ATOM 427 N VAL A 31 0.433 -23.584 9.946 1.00 0.00 N ATOM 428 CA VAL A 31 0.318 -22.690 11.086 1.00 0.00 C ATOM 429 C VAL A 31 0.478 -23.507 12.368 1.00 0.00 C ATOM 430 O VAL A 31 1.282 -23.178 13.239 1.00 0.00 O ATOM 431 CB VAL A 31 -1.040 -21.958 11.019 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.931 -22.254 12.226 1.00 0.00 C ATOM 433 CG2 VAL A 31 -0.820 -20.454 10.886 1.00 0.00 C ATOM 0 H VAL A 31 -0.406 -23.637 9.368 1.00 0.00 H new ATOM 0 HA VAL A 31 1.100 -21.931 11.074 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.561 -22.334 10.138 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.872 -21.713 12.125 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.131 -23.324 12.277 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.426 -21.936 13.138 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.784 -19.948 10.840 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.261 -20.090 11.748 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.258 -20.248 9.975 1.00 0.00 H new ATOM 443 N ILE A 32 -0.300 -24.580 12.457 1.00 0.00 N ATOM 444 CA ILE A 32 -0.266 -25.471 13.608 1.00 0.00 C ATOM 445 C ILE A 32 1.177 -25.873 13.912 1.00 0.00 C ATOM 446 O ILE A 32 1.588 -25.914 15.072 1.00 0.00 O ATOM 447 CB ILE A 32 -1.131 -26.701 13.309 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.613 -26.336 13.356 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.843 -27.847 14.281 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.492 -27.551 13.068 1.00 0.00 C ATOM 0 H ILE A 32 -0.968 -24.855 11.737 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.664 -24.964 14.487 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.877 -27.042 12.305 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.859 -25.931 14.337 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.820 -25.553 12.627 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.476 -28.700 14.036 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.204 -28.138 14.201 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.052 -27.521 15.300 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.541 -27.259 13.109 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.262 -27.940 12.076 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.301 -28.323 13.813 1.00 0.00 H new ATOM 462 N VAL A 33 1.941 -26.172 12.863 1.00 0.00 N ATOM 463 CA VAL A 33 3.329 -26.571 13.016 1.00 0.00 C ATOM 464 C VAL A 33 4.085 -25.569 13.882 1.00 0.00 C ATOM 465 O VAL A 33 5.058 -25.923 14.550 1.00 0.00 O ATOM 466 CB VAL A 33 3.982 -26.673 11.643 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.438 -27.091 11.779 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.224 -27.661 10.761 1.00 0.00 C ATOM 0 H VAL A 33 1.616 -26.144 11.897 1.00 0.00 H new ATOM 0 HA VAL A 33 3.364 -27.543 13.509 1.00 0.00 H new ATOM 0 HB VAL A 33 3.945 -25.692 11.170 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.891 -27.160 10.790 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.975 -26.352 12.373 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.493 -28.062 12.271 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.705 -27.720 9.785 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.230 -28.645 11.229 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.195 -27.324 10.638 1.00 0.00 H new ATOM 478 N GLY A 34 3.633 -24.320 13.866 1.00 0.00 N ATOM 479 CA GLY A 34 4.267 -23.265 14.650 1.00 0.00 C ATOM 480 C GLY A 34 3.838 -23.340 16.109 1.00 0.00 C ATOM 481 O GLY A 34 4.656 -23.181 17.016 1.00 0.00 O ATOM 0 H GLY A 34 2.829 -24.013 13.318 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.351 -23.356 14.580 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.002 -22.291 14.238 1.00 0.00 H new ATOM 485 N ALA A 35 2.550 -23.583 16.330 1.00 0.00 N ATOM 486 CA ALA A 35 2.009 -23.679 17.682 1.00 0.00 C ATOM 487 C ALA A 35 2.444 -24.985 18.336 1.00 0.00 C ATOM 488 O ALA A 35 2.658 -25.043 19.547 1.00 0.00 O ATOM 489 CB ALA A 35 0.485 -23.602 17.641 1.00 0.00 C ATOM 0 H ALA A 35 1.861 -23.717 15.590 1.00 0.00 H new ATOM 0 HA ALA A 35 2.394 -22.846 18.271 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.090 -23.674 18.654 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.180 -22.653 17.200 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.095 -24.423 17.040 1.00 0.00 H new ATOM 495 N THR A 36 2.576 -26.032 17.529 1.00 0.00 N ATOM 496 CA THR A 36 2.989 -27.341 18.029 1.00 0.00 C ATOM 497 C THR A 36 4.336 -27.236 18.732 1.00 0.00 C ATOM 498 O THR A 36 4.586 -27.922 19.724 1.00 0.00 O ATOM 499 CB THR A 36 3.078 -28.335 16.874 1.00 0.00 C ATOM 500 OG1 THR A 36 1.813 -28.459 16.242 1.00 0.00 O ATOM 501 CG2 THR A 36 3.552 -29.699 17.366 1.00 0.00 C ATOM 0 H THR A 36 2.403 -26.001 16.524 1.00 0.00 H new ATOM 0 HA THR A 36 2.247 -27.694 18.745 1.00 0.00 H new ATOM 0 HB THR A 36 3.804 -27.959 16.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.608 -27.634 15.755 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.607 -30.390 16.525 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.538 -29.600 17.820 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.850 -30.083 18.106 1.00 0.00 H new