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+ 168:sc= -0.0656 (180deg=-0.427) USER MOD Single : A 12 ASN : amide:sc=-0.000832 X(o=-0.00083,f=-0.0073) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.556 F(o=-1.1,f=-0.56) USER MOD Single : A 17 SER OG : rot -37:sc= 0.163 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0647 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 97:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -30.619 -20.138 11.386 1.00 0.00 N ATOM 60 CA PRO A 6 -29.862 -18.913 11.100 1.00 0.00 C ATOM 61 C PRO A 6 -28.631 -19.229 10.256 1.00 0.00 C ATOM 62 O PRO A 6 -27.954 -18.329 9.758 1.00 0.00 O ATOM 63 CB PRO A 6 -29.451 -18.406 12.476 1.00 0.00 C ATOM 64 CG PRO A 6 -29.445 -19.616 13.350 1.00 0.00 C ATOM 65 CD PRO A 6 -30.451 -20.572 12.779 1.00 0.00 C ATOM 0 HA PRO A 6 -30.441 -18.181 10.537 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.468 -17.937 12.446 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -30.151 -17.656 12.845 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.454 -20.069 13.376 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -29.702 -19.352 14.376 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -30.097 -21.601 12.834 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.394 -20.530 13.325 1.00 0.00 H new ATOM 73 N ALA A 7 -28.350 -20.526 10.107 1.00 0.00 N ATOM 74 CA ALA A 7 -27.208 -20.994 9.334 1.00 0.00 C ATOM 75 C ALA A 7 -27.613 -21.314 7.895 1.00 0.00 C ATOM 76 O ALA A 7 -26.761 -21.617 7.061 1.00 0.00 O ATOM 77 CB ALA A 7 -26.623 -22.244 9.995 1.00 0.00 C ATOM 0 H ALA A 7 -28.908 -21.274 10.519 1.00 0.00 H new ATOM 0 HA ALA A 7 -26.459 -20.202 9.310 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -25.768 -22.595 9.417 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -26.302 -22.003 11.008 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -27.382 -23.025 10.031 1.00 0.00 H new ATOM 83 N LYS A 8 -28.916 -21.253 7.603 1.00 0.00 N ATOM 84 CA LYS A 8 -29.418 -21.545 6.261 1.00 0.00 C ATOM 85 C LYS A 8 -28.553 -20.879 5.194 1.00 0.00 C ATOM 86 O LYS A 8 -28.430 -21.386 4.079 1.00 0.00 O ATOM 87 CB LYS A 8 -30.863 -21.067 6.131 1.00 0.00 C ATOM 88 CG LYS A 8 -30.951 -19.544 6.189 1.00 0.00 C ATOM 89 CD LYS A 8 -31.048 -18.943 4.786 1.00 0.00 C ATOM 90 CE LYS A 8 -31.455 -17.465 4.817 1.00 0.00 C ATOM 91 NZ LYS A 8 -31.118 -16.817 6.119 1.00 0.00 N ATOM 0 H LYS A 8 -29.639 -21.004 8.278 1.00 0.00 H new ATOM 0 HA LYS A 8 -29.377 -22.624 6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.282 -21.422 5.190 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.464 -21.499 6.931 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.822 -19.249 6.775 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.074 -19.145 6.699 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.087 -19.043 4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.775 -19.506 4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.953 -16.934 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.527 -17.381 4.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.219 -15.786 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.762 -17.166 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.137 -17.048 6.378 1.00 0.00 H new ATOM 105 N ALA A 9 -27.954 -19.742 5.539 1.00 0.00 N ATOM 106 CA ALA A 9 -27.100 -19.012 4.606 1.00 0.00 C ATOM 107 C ALA A 9 -25.817 -19.791 4.343 1.00 0.00 C ATOM 108 O ALA A 9 -25.319 -19.824 3.217 1.00 0.00 O ATOM 109 CB ALA A 9 -26.768 -17.635 5.170 1.00 0.00 C ATOM 0 H ALA A 9 -28.044 -19.307 6.457 1.00 0.00 H new ATOM 0 HA ALA A 9 -27.635 -18.890 3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -26.131 -17.098 4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -27.689 -17.074 5.326 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -26.246 -17.747 6.120 1.00 0.00 H new ATOM 115 N ALA A 10 -25.288 -20.418 5.388 1.00 0.00 N ATOM 116 CA ALA A 10 -24.062 -21.202 5.275 1.00 0.00 C ATOM 117 C ALA A 10 -24.243 -22.318 4.255 1.00 0.00 C ATOM 118 O ALA A 10 -23.284 -22.758 3.620 1.00 0.00 O ATOM 119 CB ALA A 10 -23.701 -21.793 6.635 1.00 0.00 C ATOM 0 H ALA A 10 -25.690 -20.399 6.325 1.00 0.00 H new ATOM 0 HA ALA A 10 -23.255 -20.550 4.941 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -22.785 -22.377 6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -23.549 -20.987 7.353 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -24.511 -22.437 6.978 1.00 0.00 H new ATOM 125 N PHE A 11 -25.482 -22.772 4.106 1.00 0.00 N ATOM 126 CA PHE A 11 -25.804 -23.841 3.167 1.00 0.00 C ATOM 127 C PHE A 11 -25.553 -23.388 1.732 1.00 0.00 C ATOM 128 O PHE A 11 -24.986 -24.131 0.930 1.00 0.00 O ATOM 129 CB PHE A 11 -27.270 -24.252 3.338 1.00 0.00 C ATOM 130 CG PHE A 11 -27.679 -25.433 2.472 1.00 0.00 C ATOM 131 CD1 PHE A 11 -26.714 -26.268 1.921 1.00 0.00 C ATOM 132 CD2 PHE A 11 -29.026 -25.691 2.230 1.00 0.00 C ATOM 133 CE1 PHE A 11 -27.089 -27.346 1.137 1.00 0.00 C ATOM 134 CE2 PHE A 11 -29.396 -26.771 1.445 1.00 0.00 C ATOM 135 CZ PHE A 11 -28.429 -27.596 0.899 1.00 0.00 C ATOM 0 H PHE A 11 -26.284 -22.415 4.626 1.00 0.00 H new ATOM 0 HA PHE A 11 -25.162 -24.697 3.375 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -27.449 -24.501 4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -27.907 -23.400 3.100 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -25.667 -26.075 2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -29.783 -25.048 2.655 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -26.335 -27.992 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -30.441 -26.969 1.259 1.00 0.00 H new ATOM 0 HZ PHE A 11 -28.720 -28.436 0.286 1.00 0.00 H new ATOM 145 N ASN A 12 -25.990 -22.174 1.410 1.00 0.00 N ATOM 146 CA ASN A 12 -25.825 -21.630 0.063 1.00 0.00 C ATOM 147 C ASN A 12 -24.400 -21.131 -0.177 1.00 0.00 C ATOM 148 O ASN A 12 -23.985 -20.970 -1.324 1.00 0.00 O ATOM 149 CB ASN A 12 -26.811 -20.486 -0.154 1.00 0.00 C ATOM 150 CG ASN A 12 -26.958 -20.191 -1.642 1.00 0.00 C ATOM 151 OD1 ASN A 12 -27.449 -21.023 -2.405 1.00 0.00 O ATOM 152 ND2 ASN A 12 -26.533 -19.002 -2.055 1.00 0.00 N ATOM 0 H ASN A 12 -26.461 -21.547 2.062 1.00 0.00 H new ATOM 0 HA ASN A 12 -26.022 -22.433 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -27.781 -20.747 0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -26.465 -19.594 0.368 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -26.607 -18.748 -3.040 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -26.133 -18.343 -1.387 1.00 0.00 H new ATOM 159 N SER A 13 -23.653 -20.883 0.895 1.00 0.00 N ATOM 160 CA SER A 13 -22.283 -20.399 0.768 1.00 0.00 C ATOM 161 C SER A 13 -21.301 -21.551 0.882 1.00 0.00 C ATOM 162 O SER A 13 -20.243 -21.535 0.258 1.00 0.00 O ATOM 163 CB SER A 13 -21.987 -19.366 1.844 1.00 0.00 C ATOM 164 OG SER A 13 -21.115 -18.364 1.339 1.00 0.00 O ATOM 0 H SER A 13 -23.971 -21.008 1.856 1.00 0.00 H new ATOM 0 HA SER A 13 -22.173 -19.935 -0.212 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.916 -18.910 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 -21.533 -19.851 2.708 1.00 0.00 H new ATOM 0 HG SER A 13 -20.934 -17.704 2.041 1.00 0.00 H new ATOM 170 N LEU A 14 -21.651 -22.551 1.680 1.00 0.00 N ATOM 171 CA LEU A 14 -20.786 -23.712 1.862 1.00 0.00 C ATOM 172 C LEU A 14 -20.374 -24.279 0.507 1.00 0.00 C ATOM 173 O LEU A 14 -19.321 -24.905 0.377 1.00 0.00 O ATOM 174 CB LEU A 14 -21.496 -24.778 2.697 1.00 0.00 C ATOM 175 CG LEU A 14 -20.600 -25.996 2.924 1.00 0.00 C ATOM 176 CD1 LEU A 14 -19.381 -25.636 3.777 1.00 0.00 C ATOM 177 CD2 LEU A 14 -21.378 -27.146 3.567 1.00 0.00 C ATOM 0 H LEU A 14 -22.522 -22.583 2.209 1.00 0.00 H new ATOM 0 HA LEU A 14 -19.888 -23.400 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -21.788 -24.355 3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -22.412 -25.087 2.193 1.00 0.00 H new ATOM 0 HG LEU A 14 -20.249 -26.326 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -18.763 -26.522 3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -18.798 -24.866 3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -19.712 -25.263 4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -20.713 -27.997 3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -21.775 -26.823 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -22.201 -27.438 2.915 1.00 0.00 H new ATOM 189 N GLN A 15 -21.204 -24.038 -0.504 1.00 0.00 N ATOM 190 CA GLN A 15 -20.925 -24.504 -1.861 1.00 0.00 C ATOM 191 C GLN A 15 -20.009 -23.515 -2.582 1.00 0.00 C ATOM 192 O GLN A 15 -19.297 -23.881 -3.516 1.00 0.00 O ATOM 193 CB GLN A 15 -22.228 -24.656 -2.647 1.00 0.00 C ATOM 194 CG GLN A 15 -22.159 -25.837 -3.614 1.00 0.00 C ATOM 195 CD GLN A 15 -21.858 -27.132 -2.865 1.00 0.00 C ATOM 196 OE1 GLN A 15 -22.486 -27.321 -1.707 1.00 0.00 O flip ATOM 197 NE2 GLN A 15 -21.069 -27.956 -3.330 1.00 0.00 N flip ATOM 0 H GLN A 15 -22.078 -23.521 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 15 -20.429 -25.472 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -23.058 -24.798 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -22.429 -23.740 -3.202 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -23.104 -25.932 -4.148 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -21.387 -25.656 -4.362 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.608 -27.774 -4.221 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.877 -28.820 -2.824 1.00 0.00 H new ATOM 206 N ALA A 16 -20.041 -22.257 -2.144 1.00 0.00 N ATOM 207 CA ALA A 16 -19.229 -21.203 -2.740 1.00 0.00 C ATOM 208 C ALA A 16 -17.915 -21.041 -1.985 1.00 0.00 C ATOM 209 O ALA A 16 -16.913 -20.602 -2.549 1.00 0.00 O ATOM 210 CB ALA A 16 -20.004 -19.888 -2.702 1.00 0.00 C ATOM 0 H ALA A 16 -20.628 -21.943 -1.371 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.004 -21.475 -3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.400 -19.097 -3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.932 -19.996 -3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -20.234 -19.631 -1.668 1.00 0.00 H new ATOM 216 N SER A 17 -17.931 -21.385 -0.703 1.00 0.00 N ATOM 217 CA SER A 17 -16.748 -21.267 0.143 1.00 0.00 C ATOM 218 C SER A 17 -15.700 -22.321 -0.212 1.00 0.00 C ATOM 219 O SER A 17 -14.559 -22.248 0.248 1.00 0.00 O ATOM 220 CB SER A 17 -17.147 -21.409 1.607 1.00 0.00 C ATOM 221 OG SER A 17 -16.079 -21.006 2.451 1.00 0.00 O ATOM 0 H SER A 17 -18.754 -21.750 -0.224 1.00 0.00 H new ATOM 0 HA SER A 17 -16.308 -20.284 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 17 -18.029 -20.802 1.811 1.00 0.00 H new ATOM 0 HB3 SER A 17 -17.416 -22.444 1.819 1.00 0.00 H new ATOM 0 HG SER A 17 -15.227 -21.291 2.059 1.00 0.00 H new ATOM 227 N ALA A 18 -16.086 -23.306 -1.019 1.00 0.00 N ATOM 228 CA ALA A 18 -15.175 -24.378 -1.422 1.00 0.00 C ATOM 229 C ALA A 18 -13.808 -23.824 -1.820 1.00 0.00 C ATOM 230 O ALA A 18 -12.781 -24.466 -1.598 1.00 0.00 O ATOM 231 CB ALA A 18 -15.777 -25.153 -2.590 1.00 0.00 C ATOM 0 H ALA A 18 -17.025 -23.385 -1.408 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.036 -25.044 -0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -15.096 -25.950 -2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.731 -25.585 -2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -15.935 -24.478 -3.431 1.00 0.00 H new ATOM 237 N THR A 19 -13.800 -22.639 -2.422 1.00 0.00 N ATOM 238 CA THR A 19 -12.557 -22.011 -2.866 1.00 0.00 C ATOM 239 C THR A 19 -11.640 -21.690 -1.685 1.00 0.00 C ATOM 240 O THR A 19 -10.439 -21.947 -1.745 1.00 0.00 O ATOM 241 CB THR A 19 -12.866 -20.740 -3.654 1.00 0.00 C ATOM 242 OG1 THR A 19 -14.124 -20.863 -4.297 1.00 0.00 O ATOM 243 CG2 THR A 19 -11.776 -20.460 -4.687 1.00 0.00 C ATOM 0 H THR A 19 -14.640 -22.093 -2.614 1.00 0.00 H new ATOM 0 HA THR A 19 -12.035 -22.717 -3.512 1.00 0.00 H new ATOM 0 HB THR A 19 -12.899 -19.903 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.316 -20.044 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 19 -12.019 -19.550 -5.235 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.819 -20.334 -4.181 1.00 0.00 H new ATOM 0 HG23 THR A 19 -11.711 -21.296 -5.383 1.00 0.00 H new ATOM 251 N GLU A 20 -12.198 -21.121 -0.616 1.00 0.00 N ATOM 252 CA GLU A 20 -11.408 -20.766 0.556 1.00 0.00 C ATOM 253 C GLU A 20 -10.974 -22.004 1.342 1.00 0.00 C ATOM 254 O GLU A 20 -10.196 -21.896 2.290 1.00 0.00 O ATOM 255 CB GLU A 20 -12.222 -19.847 1.458 1.00 0.00 C ATOM 256 CG GLU A 20 -11.935 -18.379 1.166 1.00 0.00 C ATOM 257 CD GLU A 20 -10.648 -17.942 1.853 1.00 0.00 C ATOM 258 OE1 GLU A 20 -10.696 -17.619 3.059 1.00 0.00 O ATOM 259 OE2 GLU A 20 -9.593 -17.921 1.184 1.00 0.00 O ATOM 0 H GLU A 20 -13.190 -20.898 -0.540 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.508 -20.255 0.213 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.284 -20.046 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.992 -20.063 2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.850 -18.226 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.766 -17.764 1.511 1.00 0.00 H new ATOM 266 N TYR A 21 -11.474 -23.178 0.959 1.00 0.00 N ATOM 267 CA TYR A 21 -11.123 -24.415 1.650 1.00 0.00 C ATOM 268 C TYR A 21 -9.891 -25.049 1.018 1.00 0.00 C ATOM 269 O TYR A 21 -9.139 -25.760 1.685 1.00 0.00 O ATOM 270 CB TYR A 21 -12.297 -25.387 1.609 1.00 0.00 C ATOM 271 CG TYR A 21 -13.243 -25.204 2.771 1.00 0.00 C ATOM 272 CD1 TYR A 21 -13.682 -23.936 3.117 1.00 0.00 C ATOM 273 CD2 TYR A 21 -13.671 -26.303 3.495 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.548 -23.770 4.186 1.00 0.00 C ATOM 275 CE2 TYR A 21 -14.537 -26.136 4.564 1.00 0.00 C ATOM 276 CZ TYR A 21 -14.970 -24.870 4.904 1.00 0.00 C ATOM 277 OH TYR A 21 -15.831 -24.704 5.966 1.00 0.00 O ATOM 0 H TYR A 21 -12.120 -23.297 0.178 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.894 -24.181 2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.843 -25.252 0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.918 -26.409 1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -13.349 -23.077 2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -13.330 -27.292 3.227 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.892 -22.782 4.456 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.872 -26.993 5.129 1.00 0.00 H new ATOM 0 HH TYR A 21 -16.032 -25.577 6.364 1.00 0.00 H new ATOM 287 N ILE A 22 -9.677 -24.781 -0.268 1.00 0.00 N ATOM 288 CA ILE A 22 -8.532 -25.314 -0.979 1.00 0.00 C ATOM 289 C ILE A 22 -7.255 -24.726 -0.382 1.00 0.00 C ATOM 290 O ILE A 22 -6.196 -25.353 -0.414 1.00 0.00 O ATOM 291 CB ILE A 22 -8.670 -24.964 -2.472 1.00 0.00 C ATOM 292 CG1 ILE A 22 -9.758 -25.817 -3.150 1.00 0.00 C ATOM 293 CG2 ILE A 22 -7.351 -25.123 -3.211 1.00 0.00 C ATOM 294 CD1 ILE A 22 -9.865 -25.495 -4.650 1.00 0.00 C ATOM 0 H ILE A 22 -10.288 -24.194 -0.836 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.484 -26.399 -0.881 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.966 -23.916 -2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.529 -26.874 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -10.718 -25.636 -2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.489 -24.867 -4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.605 -24.461 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.011 -26.156 -3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -10.642 -26.113 -5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -10.119 -24.443 -4.779 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.911 -25.700 -5.135 1.00 0.00 H new ATOM 306 N GLY A 23 -7.367 -23.522 0.170 1.00 0.00 N ATOM 307 CA GLY A 23 -6.228 -22.851 0.785 1.00 0.00 C ATOM 308 C GLY A 23 -6.305 -22.958 2.302 1.00 0.00 C ATOM 309 O GLY A 23 -5.811 -22.092 3.023 1.00 0.00 O ATOM 0 H GLY A 23 -8.237 -22.990 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.299 -23.297 0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.212 -21.802 0.488 1.00 0.00 H new ATOM 313 N TYR A 24 -6.933 -24.029 2.781 1.00 0.00 N ATOM 314 CA TYR A 24 -7.081 -24.257 4.216 1.00 0.00 C ATOM 315 C TYR A 24 -6.242 -25.453 4.663 1.00 0.00 C ATOM 316 O TYR A 24 -6.476 -26.016 5.732 1.00 0.00 O ATOM 317 CB TYR A 24 -8.549 -24.506 4.552 1.00 0.00 C ATOM 318 CG TYR A 24 -9.200 -23.343 5.262 1.00 0.00 C ATOM 319 CD1 TYR A 24 -9.015 -22.051 4.800 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.988 -23.570 6.378 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.616 -20.989 5.453 1.00 0.00 C ATOM 322 CE2 TYR A 24 -10.588 -22.506 7.030 1.00 0.00 C ATOM 323 CZ TYR A 24 -10.399 -21.221 6.564 1.00 0.00 C ATOM 324 OH TYR A 24 -10.996 -20.164 7.213 1.00 0.00 O ATOM 0 H TYR A 24 -7.348 -24.754 2.195 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.731 -23.370 4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -9.096 -24.715 3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.627 -25.395 5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.401 -21.872 3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.135 -24.577 6.740 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.472 -19.981 5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.202 -22.681 7.901 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.514 -20.498 7.975 1.00 0.00 H new ATOM 334 N ALA A 25 -5.265 -25.840 3.845 1.00 0.00 N ATOM 335 CA ALA A 25 -4.398 -26.971 4.171 1.00 0.00 C ATOM 336 C ALA A 25 -3.036 -26.471 4.629 1.00 0.00 C ATOM 337 O ALA A 25 -2.493 -26.947 5.627 1.00 0.00 O ATOM 338 CB ALA A 25 -4.238 -27.875 2.947 1.00 0.00 C ATOM 0 H ALA A 25 -5.054 -25.389 2.955 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.853 -27.544 4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.591 -28.715 3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.215 -28.248 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.794 -27.306 2.130 1.00 0.00 H new ATOM 344 N TRP A 26 -2.490 -25.503 3.901 1.00 0.00 N ATOM 345 CA TRP A 26 -1.196 -24.931 4.239 1.00 0.00 C ATOM 346 C TRP A 26 -1.282 -24.247 5.596 1.00 0.00 C ATOM 347 O TRP A 26 -0.432 -24.453 6.462 1.00 0.00 O ATOM 348 CB TRP A 26 -0.775 -23.927 3.171 1.00 0.00 C ATOM 349 CG TRP A 26 0.277 -24.469 2.251 1.00 0.00 C ATOM 350 CD1 TRP A 26 0.219 -24.528 0.886 1.00 0.00 C ATOM 351 CD2 TRP A 26 1.550 -25.032 2.628 1.00 0.00 C ATOM 352 NE1 TRP A 26 1.376 -25.090 0.419 1.00 0.00 N ATOM 353 CE2 TRP A 26 2.207 -25.407 1.448 1.00 0.00 C ATOM 354 CE3 TRP A 26 2.196 -25.253 3.845 1.00 0.00 C ATOM 355 CZ2 TRP A 26 3.464 -25.987 1.458 1.00 0.00 C ATOM 356 CZ3 TRP A 26 3.457 -25.833 3.863 1.00 0.00 C ATOM 357 CH2 TRP A 26 4.086 -26.196 2.679 1.00 0.00 C ATOM 0 H TRP A 26 -2.926 -25.099 3.072 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.451 -25.725 4.285 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.648 -23.636 2.587 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.400 -23.025 3.654 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.605 -24.187 0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.586 -25.249 -0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.716 -24.973 4.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 3.949 -26.270 0.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.954 -26.004 4.807 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.068 -26.645 2.710 1.00 0.00 H new ATOM 368 N ALA A 27 -2.325 -23.444 5.781 1.00 0.00 N ATOM 369 CA ALA A 27 -2.538 -22.741 7.040 1.00 0.00 C ATOM 370 C ALA A 27 -2.694 -23.754 8.163 1.00 0.00 C ATOM 371 O ALA A 27 -2.104 -23.606 9.231 1.00 0.00 O ATOM 372 CB ALA A 27 -3.784 -21.865 6.947 1.00 0.00 C ATOM 0 H ALA A 27 -3.037 -23.264 5.073 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.679 -22.103 7.247 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.934 -21.344 7.893 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.657 -21.135 6.147 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.652 -22.489 6.735 1.00 0.00 H new ATOM 378 N MET A 28 -3.482 -24.796 7.908 1.00 0.00 N ATOM 379 CA MET A 28 -3.701 -25.846 8.888 1.00 0.00 C ATOM 380 C MET A 28 -2.359 -26.414 9.318 1.00 0.00 C ATOM 381 O MET A 28 -2.120 -26.658 10.501 1.00 0.00 O ATOM 382 CB MET A 28 -4.560 -26.959 8.273 1.00 0.00 C ATOM 383 CG MET A 28 -5.654 -27.476 9.215 1.00 0.00 C ATOM 384 SD MET A 28 -5.147 -27.549 10.946 1.00 0.00 S ATOM 385 CE MET A 28 -6.662 -28.134 11.722 1.00 0.00 C ATOM 0 H MET A 28 -3.979 -24.932 7.027 1.00 0.00 H new ATOM 0 HA MET A 28 -4.219 -25.435 9.754 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.024 -26.587 7.359 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.915 -27.790 7.987 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.529 -26.832 9.129 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.958 -28.472 8.892 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.507 -28.230 12.797 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.466 -27.422 11.534 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.932 -29.105 11.306 1.00 0.00 H new ATOM 395 N VAL A 29 -1.479 -26.611 8.345 1.00 0.00 N ATOM 396 CA VAL A 29 -0.151 -27.137 8.611 1.00 0.00 C ATOM 397 C VAL A 29 0.610 -26.160 9.493 1.00 0.00 C ATOM 398 O VAL A 29 1.145 -26.536 10.537 1.00 0.00 O ATOM 399 CB VAL A 29 0.589 -27.358 7.293 1.00 0.00 C ATOM 400 CG1 VAL A 29 2.021 -27.817 7.545 1.00 0.00 C ATOM 401 CG2 VAL A 29 -0.153 -28.374 6.429 1.00 0.00 C ATOM 0 H VAL A 29 -1.664 -26.413 7.362 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.230 -28.093 9.129 1.00 0.00 H new ATOM 0 HB VAL A 29 0.625 -26.408 6.759 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.528 -27.968 6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.550 -27.058 8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.010 -28.754 8.102 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.387 -28.520 5.494 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.221 -29.323 6.961 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.156 -28.006 6.215 1.00 0.00 H new ATOM 411 N VAL A 30 0.638 -24.899 9.078 1.00 0.00 N ATOM 412 CA VAL A 30 1.314 -23.855 9.836 1.00 0.00 C ATOM 413 C VAL A 30 0.687 -23.739 11.220 1.00 0.00 C ATOM 414 O VAL A 30 1.386 -23.594 12.223 1.00 0.00 O ATOM 415 CB VAL A 30 1.209 -22.527 9.088 1.00 0.00 C ATOM 416 CG1 VAL A 30 1.765 -21.379 9.925 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.934 -22.612 7.747 1.00 0.00 C ATOM 0 H VAL A 30 0.198 -24.575 8.217 1.00 0.00 H new ATOM 0 HA VAL A 30 2.368 -24.110 9.950 1.00 0.00 H new ATOM 0 HB VAL A 30 0.154 -22.327 8.902 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.677 -20.446 9.367 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.201 -21.300 10.855 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.814 -21.569 10.152 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.850 -21.658 7.227 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.986 -22.841 7.916 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.484 -23.397 7.140 1.00 0.00 H new ATOM 427 N VAL A 31 -0.636 -23.821 11.262 1.00 0.00 N ATOM 428 CA VAL A 31 -1.373 -23.744 12.516 1.00 0.00 C ATOM 429 C VAL A 31 -0.867 -24.828 13.466 1.00 0.00 C ATOM 430 O VAL A 31 -0.471 -24.547 14.597 1.00 0.00 O ATOM 431 CB VAL A 31 -2.882 -23.886 12.219 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.598 -24.829 13.190 1.00 0.00 C ATOM 433 CG2 VAL A 31 -3.547 -22.512 12.242 1.00 0.00 C ATOM 0 H VAL A 31 -1.224 -23.942 10.437 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.215 -22.781 13.002 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.969 -24.329 11.227 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.655 -24.886 12.929 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.154 -25.822 13.126 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.496 -24.450 14.207 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.611 -22.619 12.032 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.415 -22.060 13.225 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.090 -21.874 11.485 1.00 0.00 H new ATOM 443 N ILE A 32 -0.889 -26.067 12.991 1.00 0.00 N ATOM 444 CA ILE A 32 -0.440 -27.203 13.779 1.00 0.00 C ATOM 445 C ILE A 32 1.038 -27.041 14.135 1.00 0.00 C ATOM 446 O ILE A 32 1.437 -27.267 15.278 1.00 0.00 O ATOM 447 CB ILE A 32 -0.680 -28.490 12.981 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.170 -28.837 12.962 1.00 0.00 C ATOM 449 CG2 ILE A 32 0.130 -29.665 13.536 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.428 -30.158 12.240 1.00 0.00 C ATOM 0 H ILE A 32 -1.216 -26.310 12.056 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.003 -27.257 14.711 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.342 -28.309 11.961 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.543 -28.901 13.984 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.725 -28.038 12.470 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.069 -30.557 12.942 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.193 -29.428 13.490 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.156 -29.847 14.572 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.497 -30.373 12.246 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.078 -30.084 11.210 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.894 -30.961 12.748 1.00 0.00 H new ATOM 462 N VAL A 33 1.849 -26.656 13.150 1.00 0.00 N ATOM 463 CA VAL A 33 3.273 -26.473 13.357 1.00 0.00 C ATOM 464 C VAL A 33 3.537 -25.402 14.410 1.00 0.00 C ATOM 465 O VAL A 33 4.134 -25.676 15.451 1.00 0.00 O ATOM 466 CB VAL A 33 3.935 -26.086 12.038 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.426 -25.853 12.235 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.702 -27.161 10.980 1.00 0.00 C ATOM 0 H VAL A 33 1.535 -26.466 12.198 1.00 0.00 H new ATOM 0 HA VAL A 33 3.697 -27.411 13.715 1.00 0.00 H new ATOM 0 HB VAL A 33 3.482 -25.158 11.691 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.880 -25.578 11.283 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.577 -25.048 12.955 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.891 -26.766 12.609 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.183 -26.864 10.048 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.125 -28.106 11.322 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.632 -27.282 10.814 1.00 0.00 H new ATOM 478 N GLY A 34 3.096 -24.180 14.130 1.00 0.00 N ATOM 479 CA GLY A 34 3.290 -23.059 15.046 1.00 0.00 C ATOM 480 C GLY A 34 2.829 -23.409 16.456 1.00 0.00 C ATOM 481 O GLY A 34 3.458 -23.017 17.439 1.00 0.00 O ATOM 0 H GLY A 34 2.599 -23.939 13.272 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.344 -22.780 15.064 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.737 -22.192 14.685 1.00 0.00 H new ATOM 485 N ALA A 35 1.724 -24.143 16.554 1.00 0.00 N ATOM 486 CA ALA A 35 1.178 -24.537 17.849 1.00 0.00 C ATOM 487 C ALA A 35 1.979 -25.690 18.440 1.00 0.00 C ATOM 488 O ALA A 35 2.593 -25.555 19.499 1.00 0.00 O ATOM 489 CB ALA A 35 -0.285 -24.946 17.696 1.00 0.00 C ATOM 0 H ALA A 35 1.189 -24.477 15.752 1.00 0.00 H new ATOM 0 HA ALA A 35 1.244 -23.685 18.526 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.684 -25.239 18.667 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.859 -24.105 17.306 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.358 -25.786 17.006 1.00 0.00 H new ATOM 495 N THR A 36 1.964 -26.829 17.754 1.00 0.00 N ATOM 496 CA THR A 36 2.680 -28.022 18.205 1.00 0.00 C ATOM 497 C THR A 36 4.071 -27.669 18.727 1.00 0.00 C ATOM 498 O THR A 36 4.527 -28.228 19.725 1.00 0.00 O ATOM 499 CB THR A 36 2.794 -29.020 17.057 1.00 0.00 C ATOM 500 OG1 THR A 36 1.503 -29.341 16.566 1.00 0.00 O ATOM 501 CG2 THR A 36 3.513 -30.288 17.508 1.00 0.00 C ATOM 0 H THR A 36 1.460 -26.953 16.876 1.00 0.00 H new ATOM 0 HA THR A 36 2.115 -28.469 19.023 1.00 0.00 H new ATOM 0 HB THR A 36 3.378 -28.562 16.259 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.304 -28.788 15.782 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.582 -30.984 16.672 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.516 -30.035 17.853 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.956 -30.752 18.322 1.00 0.00 H new