USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 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 14 THR OG1 : rot 140:sc= -0.499 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.02! C(o=-7.5!,f=-5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.075 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.28 F(o=-2.3!,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.776 8.343 -10.851 1.00 0.00 N ATOM 60 CA GLY A 7 -4.249 7.127 -10.255 1.00 0.00 C ATOM 61 C GLY A 7 -5.381 6.222 -9.764 1.00 0.00 C ATOM 62 O GLY A 7 -6.477 6.698 -9.470 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.642 6.593 -10.986 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.594 7.381 -9.422 1.00 0.00 H new ATOM 66 N ARG A 8 -5.077 4.935 -9.690 1.00 0.00 N ATOM 67 CA ARG A 8 -6.056 3.960 -9.239 1.00 0.00 C ATOM 68 C ARG A 8 -5.439 3.038 -8.185 1.00 0.00 C ATOM 69 O ARG A 8 -4.698 2.115 -8.520 1.00 0.00 O ATOM 70 CB ARG A 8 -6.570 3.116 -10.407 1.00 0.00 C ATOM 71 CG ARG A 8 -6.372 3.843 -11.738 1.00 0.00 C ATOM 72 CD ARG A 8 -7.319 5.039 -11.856 1.00 0.00 C ATOM 73 NE ARG A 8 -8.078 4.959 -13.124 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.194 4.236 -13.288 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.688 3.525 -12.265 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.817 4.223 -14.474 1.00 0.00 N ATOM 0 H ARG A 8 -4.167 4.544 -9.935 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.893 4.506 -8.804 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.045 2.161 -10.429 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.628 2.895 -10.263 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.340 4.183 -11.821 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.548 3.153 -12.563 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.007 5.054 -11.011 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.751 5.968 -11.820 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.729 5.488 -13.924 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.214 3.534 -11.362 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.538 2.975 -12.390 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.442 4.764 -15.253 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.667 3.672 -14.598 1.00 0.00 H new ATOM 90 N TRP A 9 -5.768 3.319 -6.933 1.00 0.00 N ATOM 91 CA TRP A 9 -5.256 2.527 -5.828 1.00 0.00 C ATOM 92 C TRP A 9 -6.406 2.284 -4.848 1.00 0.00 C ATOM 93 O TRP A 9 -7.440 2.946 -4.922 1.00 0.00 O ATOM 94 CB TRP A 9 -4.050 3.207 -5.178 1.00 0.00 C ATOM 95 CG TRP A 9 -2.929 3.557 -6.159 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.986 4.376 -7.218 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.574 3.063 -6.128 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.771 4.445 -7.869 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.885 3.621 -7.185 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.950 2.173 -5.235 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.463 3.352 -7.450 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.397 1.914 -5.514 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.105 2.468 -6.574 1.00 0.00 C ATOM 0 H TRP A 9 -6.383 4.085 -6.659 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.890 1.563 -6.181 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.383 4.119 -4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.650 2.552 -4.404 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.871 4.914 -7.524 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.562 4.999 -8.700 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.469 1.725 -4.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.980 3.802 -8.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.924 1.236 -4.859 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.145 2.218 -6.721 1.00 0.00 H new ATOM 114 N VAL A 10 -6.187 1.332 -3.953 1.00 0.00 N ATOM 115 CA VAL A 10 -7.191 0.993 -2.959 1.00 0.00 C ATOM 116 C VAL A 10 -6.499 0.604 -1.652 1.00 0.00 C ATOM 117 O VAL A 10 -5.626 -0.262 -1.641 1.00 0.00 O ATOM 118 CB VAL A 10 -8.111 -0.105 -3.498 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.275 0.495 -4.290 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.328 -1.107 -4.348 1.00 0.00 C ATOM 0 H VAL A 10 -5.328 0.784 -3.895 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.824 1.855 -2.747 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.528 -0.642 -2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.913 -0.306 -4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.856 1.151 -3.642 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.885 1.068 -5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.005 -1.877 -4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.870 -0.590 -5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.550 -1.570 -3.741 1.00 0.00 H new ATOM 130 N GLU A 11 -6.914 1.264 -0.580 1.00 0.00 N ATOM 131 CA GLU A 11 -6.344 0.998 0.730 1.00 0.00 C ATOM 132 C GLU A 11 -7.049 -0.193 1.383 1.00 0.00 C ATOM 133 O GLU A 11 -8.271 -0.193 1.526 1.00 0.00 O ATOM 134 CB GLU A 11 -6.420 2.238 1.623 1.00 0.00 C ATOM 135 CG GLU A 11 -5.818 1.958 3.001 1.00 0.00 C ATOM 136 CD GLU A 11 -5.729 3.241 3.831 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.674 4.053 3.724 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.719 3.381 4.553 1.00 0.00 O ATOM 0 H GLU A 11 -7.638 1.982 -0.592 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.291 0.747 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.888 3.064 1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.459 2.549 1.732 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.428 1.223 3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.824 1.525 2.887 1.00 0.00 H new ATOM 145 N GLY A 12 -6.249 -1.178 1.763 1.00 0.00 N ATOM 146 CA GLY A 12 -6.780 -2.372 2.398 1.00 0.00 C ATOM 147 C GLY A 12 -5.922 -2.784 3.596 1.00 0.00 C ATOM 148 O GLY A 12 -5.541 -1.944 4.409 1.00 0.00 O ATOM 0 H GLY A 12 -5.236 -1.174 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.804 -2.190 2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.817 -3.187 1.675 1.00 0.00 H new ATOM 152 N ILE A 13 -5.644 -4.078 3.666 1.00 0.00 N ATOM 153 CA ILE A 13 -4.838 -4.611 4.751 1.00 0.00 C ATOM 154 C ILE A 13 -4.074 -5.841 4.255 1.00 0.00 C ATOM 155 O ILE A 13 -4.416 -6.414 3.222 1.00 0.00 O ATOM 156 CB ILE A 13 -5.707 -4.881 5.981 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.256 -3.577 6.561 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.941 -5.696 7.025 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.123 -2.686 7.076 1.00 0.00 C ATOM 0 H ILE A 13 -5.962 -4.772 2.990 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.095 -3.880 5.069 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.563 -5.480 5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.823 -3.045 5.797 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.947 -3.799 7.374 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.581 -5.874 7.889 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.641 -6.651 6.593 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.054 -5.145 7.338 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.541 -1.765 7.483 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.573 -3.211 7.857 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.447 -2.446 6.255 1.00 0.00 H new ATOM 171 N THR A 14 -3.055 -6.211 5.016 1.00 0.00 N ATOM 172 CA THR A 14 -2.240 -7.362 4.668 1.00 0.00 C ATOM 173 C THR A 14 -2.332 -8.431 5.758 1.00 0.00 C ATOM 174 O THR A 14 -3.186 -8.351 6.640 1.00 0.00 O ATOM 175 CB THR A 14 -0.812 -6.873 4.417 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.494 -6.118 5.583 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.735 -5.852 3.280 1.00 0.00 C ATOM 0 H THR A 14 -2.775 -5.734 5.873 1.00 0.00 H new ATOM 0 HA THR A 14 -2.601 -7.839 3.757 1.00 0.00 H new ATOM 0 HB THR A 14 -0.172 -7.724 4.185 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.433 -6.297 5.846 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.300 -5.537 3.143 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.102 -6.305 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.348 -4.985 3.527 1.00 0.00 H new ATOM 185 N SER A 15 -1.442 -9.408 5.662 1.00 0.00 N ATOM 186 CA SER A 15 -1.413 -10.492 6.630 1.00 0.00 C ATOM 187 C SER A 15 -1.516 -9.929 8.049 1.00 0.00 C ATOM 188 O SER A 15 -2.605 -9.865 8.617 1.00 0.00 O ATOM 189 CB SER A 15 -0.141 -11.328 6.481 1.00 0.00 C ATOM 190 OG SER A 15 -0.415 -12.632 5.977 1.00 0.00 O ATOM 0 H SER A 15 -0.736 -9.472 4.929 1.00 0.00 H new ATOM 0 HA SER A 15 -2.267 -11.143 6.442 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.551 -10.818 5.811 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.354 -11.410 7.449 1.00 0.00 H new ATOM 0 HG SER A 15 0.423 -13.134 5.895 1.00 0.00 H new ATOM 196 N GLU A 16 -0.368 -9.536 8.580 1.00 0.00 N ATOM 197 CA GLU A 16 -0.315 -8.981 9.922 1.00 0.00 C ATOM 198 C GLU A 16 -1.523 -8.076 10.170 1.00 0.00 C ATOM 199 O GLU A 16 -2.316 -8.327 11.076 1.00 0.00 O ATOM 200 CB GLU A 16 0.994 -8.224 10.151 1.00 0.00 C ATOM 201 CG GLU A 16 2.117 -9.180 10.558 1.00 0.00 C ATOM 202 CD GLU A 16 2.459 -10.142 9.418 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.760 -9.632 8.317 1.00 0.00 O ATOM 204 OE2 GLU A 16 2.411 -11.364 9.674 1.00 0.00 O ATOM 0 H GLU A 16 0.533 -9.591 8.105 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.350 -9.804 10.636 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.275 -7.693 9.241 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.852 -7.472 10.928 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.003 -8.609 10.835 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.815 -9.747 11.439 1.00 0.00 H new ATOM 211 N GLY A 17 -1.626 -7.041 9.348 1.00 0.00 N ATOM 212 CA GLY A 17 -2.724 -6.097 9.467 1.00 0.00 C ATOM 213 C GLY A 17 -2.249 -4.668 9.200 1.00 0.00 C ATOM 214 O GLY A 17 -2.611 -3.743 9.926 1.00 0.00 O ATOM 0 H GLY A 17 -0.967 -6.836 8.597 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.512 -6.360 8.762 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.156 -6.160 10.466 1.00 0.00 H new ATOM 218 N TYR A 18 -1.444 -4.531 8.156 1.00 0.00 N ATOM 219 CA TYR A 18 -0.916 -3.229 7.784 1.00 0.00 C ATOM 220 C TYR A 18 -1.731 -2.611 6.646 1.00 0.00 C ATOM 221 O TYR A 18 -2.091 -3.299 5.692 1.00 0.00 O ATOM 222 CB TYR A 18 0.513 -3.478 7.296 1.00 0.00 C ATOM 223 CG TYR A 18 1.483 -3.903 8.400 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.075 -2.950 9.203 1.00 0.00 C ATOM 225 CD2 TYR A 18 1.765 -5.240 8.593 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.988 -3.350 10.242 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.678 -5.640 9.632 1.00 0.00 C ATOM 228 CZ TYR A 18 3.245 -4.675 10.405 1.00 0.00 C ATOM 229 OH TYR A 18 4.107 -5.053 11.387 1.00 0.00 O ATOM 0 H TYR A 18 -1.145 -5.300 7.556 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.956 -2.543 8.630 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.494 -4.250 6.527 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.889 -2.569 6.826 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.854 -1.904 9.052 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.301 -5.986 7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.458 -2.614 10.877 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.907 -6.683 9.794 1.00 0.00 H new ATOM 0 HH TYR A 18 4.194 -6.029 11.388 1.00 0.00 H new ATOM 239 N HIS A 19 -1.997 -1.321 6.785 1.00 0.00 N ATOM 240 CA HIS A 19 -2.763 -0.603 5.780 1.00 0.00 C ATOM 241 C HIS A 19 -1.866 -0.284 4.582 1.00 0.00 C ATOM 242 O HIS A 19 -1.108 0.684 4.610 1.00 0.00 O ATOM 243 CB HIS A 19 -3.414 0.644 6.382 1.00 0.00 C ATOM 244 CG HIS A 19 -4.230 0.372 7.623 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.073 -0.560 8.607 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.354 1.107 7.957 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -5.047 -0.403 9.494 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.843 0.630 9.092 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.696 -0.754 7.578 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.579 -1.231 5.422 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.635 1.368 6.623 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.056 1.105 5.631 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.763 1.930 7.389 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.187 -0.995 10.387 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.670 0.975 9.580 1.00 0.00 H new ATOM 256 N TYR A 20 -1.982 -1.117 3.558 1.00 0.00 N ATOM 257 CA TYR A 20 -1.192 -0.935 2.353 1.00 0.00 C ATOM 258 C TYR A 20 -2.067 -0.471 1.187 1.00 0.00 C ATOM 259 O TYR A 20 -3.293 -0.471 1.289 1.00 0.00 O ATOM 260 CB TYR A 20 -0.609 -2.310 2.021 1.00 0.00 C ATOM 261 CG TYR A 20 -1.534 -3.192 1.180 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.607 -3.828 1.772 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.296 -3.352 -0.170 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.478 -4.658 0.981 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.167 -4.182 -0.961 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.215 -4.794 -0.347 1.00 0.00 C ATOM 267 OH TYR A 20 -4.038 -5.578 -1.094 1.00 0.00 O ATOM 0 H TYR A 20 -2.611 -1.920 3.538 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.422 -0.180 2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.332 -2.175 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.376 -2.829 2.951 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.793 -3.703 2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.457 -2.855 -0.633 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.321 -5.161 1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.992 -4.316 -2.018 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.730 -5.582 -2.024 1.00 0.00 H new ATOM 277 N TYR A 21 -1.404 -0.086 0.107 1.00 0.00 N ATOM 278 CA TYR A 21 -2.106 0.380 -1.077 1.00 0.00 C ATOM 279 C TYR A 21 -1.771 -0.489 -2.291 1.00 0.00 C ATOM 280 O TYR A 21 -0.604 -0.779 -2.548 1.00 0.00 O ATOM 281 CB TYR A 21 -1.607 1.803 -1.330 1.00 0.00 C ATOM 282 CG TYR A 21 -1.760 2.740 -0.130 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.004 2.942 0.433 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.655 3.381 0.390 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.148 3.823 1.563 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.799 4.262 1.520 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.039 4.440 2.051 1.00 0.00 C ATOM 288 OH TYR A 21 -2.175 5.272 3.118 1.00 0.00 O ATOM 0 H TYR A 21 -0.387 -0.087 0.027 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.185 0.336 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.556 1.763 -1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.151 2.222 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.869 2.439 0.026 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.318 3.222 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.116 3.990 2.013 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.058 4.770 1.937 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.300 5.641 3.359 1.00 0.00 H new ATOM 298 N TYR A 22 -2.816 -0.880 -3.005 1.00 0.00 N ATOM 299 CA TYR A 22 -2.648 -1.710 -4.185 1.00 0.00 C ATOM 300 C TYR A 22 -2.934 -0.914 -5.460 1.00 0.00 C ATOM 301 O TYR A 22 -3.436 0.207 -5.397 1.00 0.00 O ATOM 302 CB TYR A 22 -3.676 -2.836 -4.060 1.00 0.00 C ATOM 303 CG TYR A 22 -4.016 -3.520 -5.386 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.194 -4.511 -5.882 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.144 -3.145 -6.086 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.513 -5.154 -7.130 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.464 -3.788 -7.334 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.633 -4.761 -7.795 1.00 0.00 C ATOM 309 OH TYR A 22 -4.935 -5.368 -8.973 1.00 0.00 O ATOM 0 H TYR A 22 -3.783 -0.637 -2.789 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.626 -2.083 -4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.297 -3.584 -3.364 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.591 -2.432 -3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.311 -4.804 -5.334 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.787 -2.369 -5.698 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.878 -5.931 -7.529 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.344 -3.504 -7.892 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.864 -5.169 -9.215 1.00 0.00 H new ATOM 319 N ASP A 23 -2.603 -1.526 -6.588 1.00 0.00 N ATOM 320 CA ASP A 23 -2.818 -0.888 -7.876 1.00 0.00 C ATOM 321 C ASP A 23 -3.612 -1.832 -8.781 1.00 0.00 C ATOM 322 O ASP A 23 -3.219 -2.979 -8.986 1.00 0.00 O ATOM 323 CB ASP A 23 -1.488 -0.579 -8.567 1.00 0.00 C ATOM 324 CG ASP A 23 -1.106 0.902 -8.602 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.039 1.730 -8.524 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.110 1.172 -8.706 1.00 0.00 O ATOM 0 H ASP A 23 -2.188 -2.456 -6.637 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.360 0.042 -7.705 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.696 -1.131 -8.061 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.532 -0.952 -9.590 1.00 0.00 H new ATOM 331 N LEU A 24 -4.717 -1.314 -9.298 1.00 0.00 N ATOM 332 CA LEU A 24 -5.570 -2.096 -10.176 1.00 0.00 C ATOM 333 C LEU A 24 -5.125 -1.894 -11.626 1.00 0.00 C ATOM 334 O LEU A 24 -5.314 -2.773 -12.465 1.00 0.00 O ATOM 335 CB LEU A 24 -7.043 -1.758 -9.933 1.00 0.00 C ATOM 336 CG LEU A 24 -7.331 -0.346 -9.419 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.719 0.125 -9.858 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.152 -0.267 -7.902 1.00 0.00 C ATOM 0 H LEU A 24 -5.041 -0.362 -9.125 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.470 -3.159 -9.956 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.587 -1.901 -10.867 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.446 -2.473 -9.216 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.605 0.334 -9.864 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.898 1.131 -9.479 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.773 0.132 -10.947 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.475 -0.552 -9.461 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.363 0.747 -7.563 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.839 -0.961 -7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.127 -0.530 -7.642 1.00 0.00 H new ATOM 350 N ILE A 25 -4.542 -0.731 -11.875 1.00 0.00 N ATOM 351 CA ILE A 25 -4.068 -0.402 -13.209 1.00 0.00 C ATOM 352 C ILE A 25 -3.484 -1.657 -13.862 1.00 0.00 C ATOM 353 O ILE A 25 -4.037 -2.170 -14.833 1.00 0.00 O ATOM 354 CB ILE A 25 -3.091 0.774 -13.156 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.773 2.029 -12.605 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.455 1.022 -14.525 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.320 2.314 -11.172 1.00 0.00 C ATOM 0 H ILE A 25 -4.387 -0.005 -11.176 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.896 -0.071 -13.836 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.285 0.517 -12.469 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.540 2.883 -13.241 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.855 1.900 -12.629 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.765 1.863 -14.459 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.912 0.131 -14.841 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.234 1.249 -15.253 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.819 3.210 -10.804 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.577 1.468 -10.534 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.241 2.467 -11.155 1.00 0.00 H new ATOM 369 N SER A 26 -2.374 -2.115 -13.302 1.00 0.00 N ATOM 370 CA SER A 26 -1.710 -3.300 -13.817 1.00 0.00 C ATOM 371 C SER A 26 -1.604 -4.360 -12.719 1.00 0.00 C ATOM 372 O SER A 26 -1.752 -5.551 -12.986 1.00 0.00 O ATOM 373 CB SER A 26 -0.321 -2.959 -14.361 1.00 0.00 C ATOM 374 OG SER A 26 -0.235 -3.161 -15.769 1.00 0.00 O ATOM 0 H SER A 26 -1.918 -1.687 -12.497 1.00 0.00 H new ATOM 0 HA SER A 26 -2.306 -3.696 -14.639 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.086 -1.920 -14.129 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.426 -3.575 -13.860 1.00 0.00 H new ATOM 0 HG SER A 26 0.666 -2.931 -16.078 1.00 0.00 H new ATOM 380 N GLY A 27 -1.349 -3.888 -11.507 1.00 0.00 N ATOM 381 CA GLY A 27 -1.223 -4.780 -10.368 1.00 0.00 C ATOM 382 C GLY A 27 0.071 -4.506 -9.598 1.00 0.00 C ATOM 383 O GLY A 27 0.870 -5.414 -9.375 1.00 0.00 O ATOM 0 H GLY A 27 -1.226 -2.899 -11.290 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.079 -4.653 -9.705 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.235 -5.815 -10.709 1.00 0.00 H new ATOM 387 N ALA A 28 0.236 -3.249 -9.211 1.00 0.00 N ATOM 388 CA ALA A 28 1.418 -2.844 -8.471 1.00 0.00 C ATOM 389 C ALA A 28 1.087 -2.793 -6.978 1.00 0.00 C ATOM 390 O ALA A 28 -0.072 -2.931 -6.591 1.00 0.00 O ATOM 391 CB ALA A 28 1.918 -1.499 -9.003 1.00 0.00 C ATOM 0 H ALA A 28 -0.429 -2.498 -9.396 1.00 0.00 H new ATOM 0 HA ALA A 28 2.222 -3.568 -8.606 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.805 -1.195 -8.447 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.167 -1.596 -10.060 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.138 -0.747 -8.881 1.00 0.00 H new ATOM 397 N SER A 29 2.126 -2.593 -6.180 1.00 0.00 N ATOM 398 CA SER A 29 1.960 -2.522 -4.738 1.00 0.00 C ATOM 399 C SER A 29 3.042 -1.627 -4.130 1.00 0.00 C ATOM 400 O SER A 29 4.189 -1.645 -4.575 1.00 0.00 O ATOM 401 CB SER A 29 2.008 -3.916 -4.109 1.00 0.00 C ATOM 402 OG SER A 29 3.319 -4.473 -4.146 1.00 0.00 O ATOM 0 H SER A 29 3.086 -2.478 -6.505 1.00 0.00 H new ATOM 0 HA SER A 29 0.981 -2.091 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.667 -3.859 -3.075 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.319 -4.576 -4.636 1.00 0.00 H new ATOM 0 HG SER A 29 3.308 -5.362 -3.734 1.00 0.00 H new ATOM 408 N GLN A 30 2.638 -0.867 -3.123 1.00 0.00 N ATOM 409 CA GLN A 30 3.559 0.033 -2.450 1.00 0.00 C ATOM 410 C GLN A 30 3.000 0.441 -1.085 1.00 0.00 C ATOM 411 O GLN A 30 1.786 0.507 -0.903 1.00 0.00 O ATOM 412 CB GLN A 30 3.854 1.262 -3.312 1.00 0.00 C ATOM 413 CG GLN A 30 4.315 2.439 -2.449 1.00 0.00 C ATOM 414 CD GLN A 30 5.039 3.488 -3.295 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.710 4.742 -2.999 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.843 3.180 -4.160 1.00 0.00 N flip ATOM 0 H GLN A 30 1.686 -0.856 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 30 4.501 -0.493 -2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.624 1.020 -4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.960 1.543 -3.869 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.455 2.893 -1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.978 2.080 -1.662 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.050 2.197 -4.337 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.308 3.906 -4.706 1.00 0.00 H new ATOM 425 N TRP A 31 3.913 0.704 -0.162 1.00 0.00 N ATOM 426 CA TRP A 31 3.527 1.103 1.181 1.00 0.00 C ATOM 427 C TRP A 31 3.156 2.587 1.144 1.00 0.00 C ATOM 428 O TRP A 31 2.049 2.964 1.526 1.00 0.00 O ATOM 429 CB TRP A 31 4.635 0.789 2.187 1.00 0.00 C ATOM 430 CG TRP A 31 5.152 -0.649 2.115 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.380 -1.069 1.781 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.400 -1.848 2.397 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.474 -2.445 1.828 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.232 -2.934 2.215 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.061 -2.010 2.794 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.818 -4.258 2.406 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.663 -3.339 2.981 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.488 -4.443 2.801 1.00 0.00 C ATOM 0 H TRP A 31 4.920 0.649 -0.318 1.00 0.00 H new ATOM 0 HA TRP A 31 2.660 0.535 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.468 1.472 2.020 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.263 0.980 3.193 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.194 -0.413 1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.303 -3.001 1.617 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.392 -1.175 2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.489 -5.091 2.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.643 -3.519 3.287 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.105 -5.439 2.965 1.00 0.00 H new ATOM 449 N GLU A 32 4.103 3.390 0.680 1.00 0.00 N ATOM 450 CA GLU A 32 3.890 4.824 0.589 1.00 0.00 C ATOM 451 C GLU A 32 2.627 5.122 -0.222 1.00 0.00 C ATOM 452 O GLU A 32 2.087 4.238 -0.884 1.00 0.00 O ATOM 453 CB GLU A 32 5.109 5.522 -0.019 1.00 0.00 C ATOM 454 CG GLU A 32 6.218 5.691 1.021 1.00 0.00 C ATOM 455 CD GLU A 32 7.596 5.712 0.354 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.966 4.664 -0.217 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.247 6.776 0.431 1.00 0.00 O ATOM 0 H GLU A 32 5.020 3.074 0.363 1.00 0.00 H new ATOM 0 HA GLU A 32 3.753 5.216 1.597 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.482 4.941 -0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.818 6.498 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.064 6.617 1.575 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.172 4.876 1.743 1.00 0.00 H new ATOM 464 N LYS A 33 2.193 6.372 -0.143 1.00 0.00 N ATOM 465 CA LYS A 33 1.004 6.798 -0.861 1.00 0.00 C ATOM 466 C LYS A 33 1.416 7.431 -2.191 1.00 0.00 C ATOM 467 O LYS A 33 2.183 8.392 -2.214 1.00 0.00 O ATOM 468 CB LYS A 33 0.147 7.713 0.016 1.00 0.00 C ATOM 469 CG LYS A 33 -1.333 7.602 -0.357 1.00 0.00 C ATOM 470 CD LYS A 33 -2.104 8.847 0.087 1.00 0.00 C ATOM 471 CE LYS A 33 -2.552 8.723 1.545 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.101 10.009 2.029 1.00 0.00 N ATOM 0 H LYS A 33 2.644 7.103 0.407 1.00 0.00 H new ATOM 0 HA LYS A 33 0.374 5.940 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.282 7.448 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.478 8.745 -0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.432 7.474 -1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.764 6.717 0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.475 9.730 -0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.974 8.988 -0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.307 7.942 1.635 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.708 8.424 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.400 9.908 3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.370 10.746 1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.919 10.279 1.446 1.00 0.00 H new ATOM 486 N PRO A 34 0.874 6.852 -3.296 1.00 0.00 N ATOM 487 CA PRO A 34 1.177 7.349 -4.627 1.00 0.00 C ATOM 488 C PRO A 34 0.435 8.657 -4.906 1.00 0.00 C ATOM 489 O PRO A 34 -0.749 8.782 -4.594 1.00 0.00 O ATOM 490 CB PRO A 34 0.775 6.225 -5.568 1.00 0.00 C ATOM 491 CG PRO A 34 -0.163 5.332 -4.774 1.00 0.00 C ATOM 492 CD PRO A 34 -0.038 5.712 -3.307 1.00 0.00 C ATOM 0 HA PRO A 34 2.231 7.598 -4.753 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.281 6.618 -6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.649 5.669 -5.908 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.191 5.459 -5.115 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.094 4.283 -4.920 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.007 5.976 -2.882 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.355 4.885 -2.716 1.00 0.00 H new ATOM 500 N GLU A 35 1.160 9.599 -5.491 1.00 0.00 N ATOM 501 CA GLU A 35 0.584 10.893 -5.816 1.00 0.00 C ATOM 502 C GLU A 35 -0.777 10.714 -6.491 1.00 0.00 C ATOM 503 O GLU A 35 -0.869 10.114 -7.561 1.00 0.00 O ATOM 504 CB GLU A 35 1.531 11.709 -6.698 1.00 0.00 C ATOM 505 CG GLU A 35 1.878 10.948 -7.980 1.00 0.00 C ATOM 506 CD GLU A 35 2.901 11.719 -8.816 1.00 0.00 C ATOM 507 OE1 GLU A 35 4.087 11.703 -8.420 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.474 12.309 -9.832 1.00 0.00 O ATOM 0 H GLU A 35 2.141 9.492 -5.748 1.00 0.00 H new ATOM 0 HA GLU A 35 0.437 11.447 -4.889 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.067 12.662 -6.951 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.444 11.935 -6.146 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.276 9.965 -7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.974 10.784 -8.566 1.00 0.00 H new ATOM 515 N GLY A 36 -1.800 11.246 -5.839 1.00 0.00 N ATOM 516 CA GLY A 36 -3.152 11.153 -6.363 1.00 0.00 C ATOM 517 C GLY A 36 -4.108 10.581 -5.315 1.00 0.00 C ATOM 518 O GLY A 36 -5.123 11.198 -4.992 1.00 0.00 O ATOM 0 H GLY A 36 -1.720 11.743 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.495 12.140 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.159 10.520 -7.251 1.00 0.00 H new ATOM 522 N PHE A 37 -3.751 9.408 -4.812 1.00 0.00 N ATOM 523 CA PHE A 37 -4.565 8.746 -3.806 1.00 0.00 C ATOM 524 C PHE A 37 -5.042 9.740 -2.745 1.00 0.00 C ATOM 525 O PHE A 37 -4.533 10.857 -2.662 1.00 0.00 O ATOM 526 CB PHE A 37 -3.680 7.692 -3.138 1.00 0.00 C ATOM 527 CG PHE A 37 -4.461 6.584 -2.428 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.241 5.733 -3.148 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.375 6.449 -1.078 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.966 4.705 -2.489 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.099 5.421 -0.419 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.880 4.571 -1.138 1.00 0.00 C ATOM 0 H PHE A 37 -2.909 8.899 -5.082 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.445 8.303 -4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.036 7.242 -3.893 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.029 8.184 -2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.309 5.839 -4.221 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.755 7.124 -0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.586 4.030 -3.060 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.030 5.314 0.653 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.432 3.790 -0.637 1.00 0.00 H new