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 49:sc= 0.325! 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= -5.76! C(o=-7.3!,f=-5.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -143:sc= 0.0184 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.1 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= -0.611 F(o=-2.7,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -5.280 8.284 -11.022 1.00 0.00 N ATOM 60 CA GLY A 7 -4.660 7.110 -10.431 1.00 0.00 C ATOM 61 C GLY A 7 -5.717 6.147 -9.886 1.00 0.00 C ATOM 62 O GLY A 7 -6.830 6.560 -9.563 1.00 0.00 O ATOM 0 HA2 GLY A 7 -4.050 6.602 -11.178 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.991 7.414 -9.626 1.00 0.00 H new ATOM 66 N ARG A 8 -5.332 4.883 -9.800 1.00 0.00 N ATOM 67 CA ARG A 8 -6.232 3.858 -9.299 1.00 0.00 C ATOM 68 C ARG A 8 -5.525 2.994 -8.253 1.00 0.00 C ATOM 69 O ARG A 8 -4.741 2.111 -8.600 1.00 0.00 O ATOM 70 CB ARG A 8 -6.735 2.964 -10.434 1.00 0.00 C ATOM 71 CG ARG A 8 -6.616 3.673 -11.785 1.00 0.00 C ATOM 72 CD ARG A 8 -7.621 4.822 -11.891 1.00 0.00 C ATOM 73 NE ARG A 8 -8.441 4.667 -13.113 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.575 5.340 -13.348 1.00 0.00 C ATOM 75 NH1 ARG A 8 -10.032 6.219 -12.446 1.00 0.00 N ATOM 76 NH2 ARG A 8 -10.253 5.135 -14.486 1.00 0.00 N ATOM 0 H ARG A 8 -4.408 4.545 -10.069 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.085 4.361 -8.843 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.161 2.038 -10.454 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.775 2.691 -10.253 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.604 4.058 -11.910 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.788 2.959 -12.591 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.264 4.836 -11.011 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.094 5.776 -11.915 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.122 4.006 -13.821 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.516 6.376 -11.580 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.896 6.731 -12.625 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.905 4.466 -15.173 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.117 5.648 -14.665 1.00 0.00 H new ATOM 90 N TRP A 9 -5.826 3.279 -6.995 1.00 0.00 N ATOM 91 CA TRP A 9 -5.229 2.539 -5.897 1.00 0.00 C ATOM 92 C TRP A 9 -6.325 2.250 -4.869 1.00 0.00 C ATOM 93 O TRP A 9 -7.382 2.880 -4.890 1.00 0.00 O ATOM 94 CB TRP A 9 -4.040 3.300 -5.305 1.00 0.00 C ATOM 95 CG TRP A 9 -2.960 3.659 -6.327 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.079 4.432 -7.416 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.584 3.227 -6.312 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.885 4.528 -8.101 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.947 3.772 -7.408 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.899 2.402 -5.402 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.406 3.553 -7.697 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.452 2.193 -5.705 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.108 2.734 -6.804 1.00 0.00 C ATOM 0 H TRP A 9 -6.476 4.012 -6.712 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.822 1.591 -6.248 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.404 4.216 -4.839 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.592 2.697 -4.515 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.994 4.918 -7.719 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.721 5.056 -8.958 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.377 1.964 -4.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.882 3.992 -8.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.025 1.567 -5.037 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.154 2.524 -6.969 1.00 0.00 H new ATOM 114 N VAL A 10 -6.036 1.298 -3.994 1.00 0.00 N ATOM 115 CA VAL A 10 -6.984 0.919 -2.961 1.00 0.00 C ATOM 116 C VAL A 10 -6.222 0.544 -1.688 1.00 0.00 C ATOM 117 O VAL A 10 -5.393 -0.365 -1.702 1.00 0.00 O ATOM 118 CB VAL A 10 -7.889 -0.206 -3.469 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.067 0.357 -4.268 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.095 -1.216 -4.299 1.00 0.00 C ATOM 0 H VAL A 10 -5.159 0.778 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.636 1.757 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.292 -0.729 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.695 -0.463 -4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.655 1.018 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.691 0.917 -5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.762 -2.005 -4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.650 -0.712 -5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.307 -1.652 -3.685 1.00 0.00 H new ATOM 130 N GLU A 11 -6.530 1.263 -0.619 1.00 0.00 N ATOM 131 CA GLU A 11 -5.884 1.018 0.659 1.00 0.00 C ATOM 132 C GLU A 11 -6.612 -0.095 1.417 1.00 0.00 C ATOM 133 O GLU A 11 -7.793 0.035 1.733 1.00 0.00 O ATOM 134 CB GLU A 11 -5.818 2.297 1.495 1.00 0.00 C ATOM 135 CG GLU A 11 -5.159 2.034 2.851 1.00 0.00 C ATOM 136 CD GLU A 11 -5.616 3.059 3.891 1.00 0.00 C ATOM 137 OE1 GLU A 11 -5.379 4.261 3.645 1.00 0.00 O ATOM 138 OE2 GLU A 11 -6.192 2.617 4.908 1.00 0.00 O ATOM 0 H GLU A 11 -7.219 2.016 -0.612 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.861 0.694 0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.256 3.059 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.824 2.689 1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.408 1.029 3.192 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.075 2.075 2.747 1.00 0.00 H new ATOM 145 N GLY A 12 -5.876 -1.164 1.685 1.00 0.00 N ATOM 146 CA GLY A 12 -6.437 -2.298 2.399 1.00 0.00 C ATOM 147 C GLY A 12 -5.607 -2.629 3.641 1.00 0.00 C ATOM 148 O GLY A 12 -5.033 -1.737 4.264 1.00 0.00 O ATOM 0 H GLY A 12 -4.896 -1.268 1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.463 -2.076 2.692 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.474 -3.165 1.740 1.00 0.00 H new ATOM 152 N ILE A 13 -5.570 -3.913 3.964 1.00 0.00 N ATOM 153 CA ILE A 13 -4.820 -4.373 5.120 1.00 0.00 C ATOM 154 C ILE A 13 -4.266 -5.772 4.841 1.00 0.00 C ATOM 155 O ILE A 13 -4.866 -6.542 4.092 1.00 0.00 O ATOM 156 CB ILE A 13 -5.679 -4.293 6.383 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.089 -2.848 6.677 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.968 -4.941 7.573 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.873 -2.000 7.056 1.00 0.00 C ATOM 0 H ILE A 13 -6.048 -4.650 3.445 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.965 -3.722 5.302 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.595 -4.858 6.209 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.577 -2.419 5.802 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.816 -2.830 7.489 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.601 -4.870 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.770 -5.990 7.352 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.026 -4.425 7.759 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.192 -0.978 7.260 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.401 -2.417 7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.159 -2.000 6.233 1.00 0.00 H new ATOM 171 N THR A 14 -3.129 -6.057 5.457 1.00 0.00 N ATOM 172 CA THR A 14 -2.488 -7.350 5.284 1.00 0.00 C ATOM 173 C THR A 14 -2.158 -7.968 6.644 1.00 0.00 C ATOM 174 O THR A 14 -2.638 -7.500 7.675 1.00 0.00 O ATOM 175 CB THR A 14 -1.260 -7.153 4.392 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.722 -8.465 4.248 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.148 -6.369 5.091 1.00 0.00 C ATOM 0 H THR A 14 -2.635 -5.415 6.077 1.00 0.00 H new ATOM 0 HA THR A 14 -3.154 -8.059 4.793 1.00 0.00 H new ATOM 0 HB THR A 14 -1.553 -6.632 3.481 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.438 -9.087 4.000 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.699 -6.258 4.414 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.519 -5.384 5.373 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.170 -6.906 5.985 1.00 0.00 H new ATOM 185 N SER A 15 -1.340 -9.010 6.602 1.00 0.00 N ATOM 186 CA SER A 15 -0.940 -9.697 7.818 1.00 0.00 C ATOM 187 C SER A 15 -0.767 -8.688 8.956 1.00 0.00 C ATOM 188 O SER A 15 -0.304 -7.571 8.734 1.00 0.00 O ATOM 189 CB SER A 15 0.353 -10.485 7.606 1.00 0.00 C ATOM 190 OG SER A 15 0.856 -11.026 8.825 1.00 0.00 O ATOM 0 H SER A 15 -0.944 -9.395 5.745 1.00 0.00 H new ATOM 0 HA SER A 15 -1.725 -10.405 8.085 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.172 -11.294 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.105 -9.834 7.161 1.00 0.00 H new ATOM 0 HG SER A 15 1.681 -11.523 8.646 1.00 0.00 H new ATOM 196 N GLU A 16 -1.147 -9.120 10.150 1.00 0.00 N ATOM 197 CA GLU A 16 -1.039 -8.269 11.322 1.00 0.00 C ATOM 198 C GLU A 16 -2.063 -7.134 11.251 1.00 0.00 C ATOM 199 O GLU A 16 -2.962 -7.051 12.085 1.00 0.00 O ATOM 200 CB GLU A 16 0.381 -7.718 11.471 1.00 0.00 C ATOM 201 CG GLU A 16 1.135 -8.441 12.589 1.00 0.00 C ATOM 202 CD GLU A 16 1.682 -9.784 12.102 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.667 -9.750 11.333 1.00 0.00 O ATOM 204 OE2 GLU A 16 1.104 -10.814 12.510 1.00 0.00 O ATOM 0 H GLU A 16 -1.530 -10.048 10.330 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.254 -8.871 12.205 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.920 -7.833 10.531 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.340 -6.650 11.687 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.956 -7.816 12.942 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.469 -8.601 13.437 1.00 0.00 H new ATOM 211 N GLY A 17 -1.892 -6.288 10.245 1.00 0.00 N ATOM 212 CA GLY A 17 -2.789 -5.162 10.054 1.00 0.00 C ATOM 213 C GLY A 17 -2.052 -3.972 9.436 1.00 0.00 C ATOM 214 O GLY A 17 -2.234 -2.834 9.865 1.00 0.00 O ATOM 0 H GLY A 17 -1.145 -6.360 9.554 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.616 -5.457 9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.220 -4.870 11.011 1.00 0.00 H new ATOM 218 N TYR A 18 -1.237 -4.276 8.437 1.00 0.00 N ATOM 219 CA TYR A 18 -0.471 -3.246 7.755 1.00 0.00 C ATOM 220 C TYR A 18 -1.297 -2.596 6.643 1.00 0.00 C ATOM 221 O TYR A 18 -1.728 -3.270 5.709 1.00 0.00 O ATOM 222 CB TYR A 18 0.731 -3.957 7.132 1.00 0.00 C ATOM 223 CG TYR A 18 1.997 -3.907 7.990 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.192 -4.841 8.987 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.944 -2.928 7.767 1.00 0.00 C ATOM 226 CE1 TYR A 18 3.384 -4.794 9.794 1.00 0.00 C ATOM 227 CE2 TYR A 18 4.135 -2.880 8.574 1.00 0.00 C ATOM 228 CZ TYR A 18 4.296 -3.816 9.548 1.00 0.00 C ATOM 229 OH TYR A 18 5.421 -3.771 10.311 1.00 0.00 O ATOM 0 H TYR A 18 -1.090 -5.221 8.083 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.177 -2.461 8.452 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.469 -4.999 6.949 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.944 -3.507 6.162 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.451 -5.607 9.162 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.791 -2.197 6.986 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.550 -5.519 10.577 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.883 -2.119 8.410 1.00 0.00 H new ATOM 0 HH TYR A 18 5.982 -3.021 10.022 1.00 0.00 H new ATOM 239 N HIS A 19 -1.492 -1.292 6.780 1.00 0.00 N ATOM 240 CA HIS A 19 -2.258 -0.543 5.799 1.00 0.00 C ATOM 241 C HIS A 19 -1.417 -0.341 4.537 1.00 0.00 C ATOM 242 O HIS A 19 -0.506 0.486 4.520 1.00 0.00 O ATOM 243 CB HIS A 19 -2.762 0.774 6.393 1.00 0.00 C ATOM 244 CG HIS A 19 -3.564 0.608 7.662 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.334 -0.156 8.768 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -4.754 1.276 7.889 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.329 0.035 9.624 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.211 0.923 9.081 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.133 -0.736 7.556 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.145 -1.109 5.516 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.908 1.419 6.597 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.376 1.284 5.651 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.230 1.968 7.210 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.425 -0.435 10.592 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.071 1.256 9.516 1.00 0.00 H new ATOM 256 N TYR A 20 -1.752 -1.110 3.511 1.00 0.00 N ATOM 257 CA TYR A 20 -1.039 -1.025 2.248 1.00 0.00 C ATOM 258 C TYR A 20 -1.975 -0.592 1.118 1.00 0.00 C ATOM 259 O TYR A 20 -3.195 -0.661 1.257 1.00 0.00 O ATOM 260 CB TYR A 20 -0.528 -2.438 1.957 1.00 0.00 C ATOM 261 CG TYR A 20 -1.617 -3.413 1.508 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.215 -3.259 0.273 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.002 -4.448 2.336 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.240 -4.177 -0.150 1.00 0.00 C ATOM 265 CE2 TYR A 20 -3.028 -5.366 1.913 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.596 -5.185 0.691 1.00 0.00 C ATOM 267 OH TYR A 20 -4.564 -6.053 0.291 1.00 0.00 O ATOM 0 H TYR A 20 -2.508 -1.795 3.529 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.234 -0.293 2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.238 -2.384 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.049 -2.832 2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.914 -2.450 -0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.534 -4.570 3.302 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.716 -4.068 -1.113 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.339 -6.179 2.552 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.714 -6.721 0.992 1.00 0.00 H new ATOM 277 N TYR A 21 -1.367 -0.154 0.025 1.00 0.00 N ATOM 278 CA TYR A 21 -2.131 0.291 -1.128 1.00 0.00 C ATOM 279 C TYR A 21 -1.767 -0.520 -2.373 1.00 0.00 C ATOM 280 O TYR A 21 -0.590 -0.675 -2.695 1.00 0.00 O ATOM 281 CB TYR A 21 -1.740 1.753 -1.354 1.00 0.00 C ATOM 282 CG TYR A 21 -1.876 2.634 -0.110 1.00 0.00 C ATOM 283 CD1 TYR A 21 -0.822 2.747 0.774 1.00 0.00 C ATOM 284 CD2 TYR A 21 -3.053 3.314 0.128 1.00 0.00 C ATOM 285 CE1 TYR A 21 -0.951 3.576 1.944 1.00 0.00 C ATOM 286 CE2 TYR A 21 -3.181 4.143 1.298 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.124 4.233 2.149 1.00 0.00 C ATOM 288 OH TYR A 21 -2.245 5.015 3.255 1.00 0.00 O ATOM 0 H TYR A 21 -0.355 -0.098 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.199 0.166 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.708 1.792 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.362 2.166 -2.149 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.099 2.214 0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.878 3.224 -0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.134 3.674 2.644 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.096 4.681 1.496 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.159 4.950 3.603 1.00 0.00 H new ATOM 298 N TYR A 22 -2.799 -1.017 -3.039 1.00 0.00 N ATOM 299 CA TYR A 22 -2.603 -1.809 -4.241 1.00 0.00 C ATOM 300 C TYR A 22 -2.994 -1.016 -5.490 1.00 0.00 C ATOM 301 O TYR A 22 -3.665 0.010 -5.393 1.00 0.00 O ATOM 302 CB TYR A 22 -3.531 -3.017 -4.107 1.00 0.00 C ATOM 303 CG TYR A 22 -3.893 -3.676 -5.439 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.100 -4.685 -5.948 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.011 -3.261 -6.133 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.440 -5.305 -7.202 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.351 -3.881 -7.388 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.548 -4.872 -7.860 1.00 0.00 C ATOM 309 OH TYR A 22 -4.870 -5.458 -9.045 1.00 0.00 O ATOM 0 H TYR A 22 -3.774 -0.886 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.557 -2.096 -4.345 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.055 -3.758 -3.465 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.448 -2.704 -3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.224 -5.009 -5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.631 -2.471 -5.735 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.829 -6.096 -7.611 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.223 -3.566 -7.941 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.842 -5.435 -9.168 1.00 0.00 H new ATOM 319 N ASP A 23 -2.559 -1.522 -6.634 1.00 0.00 N ATOM 320 CA ASP A 23 -2.855 -0.874 -7.900 1.00 0.00 C ATOM 321 C ASP A 23 -3.621 -1.847 -8.799 1.00 0.00 C ATOM 322 O ASP A 23 -3.191 -2.983 -8.998 1.00 0.00 O ATOM 323 CB ASP A 23 -1.571 -0.470 -8.626 1.00 0.00 C ATOM 324 CG ASP A 23 -1.312 1.036 -8.692 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.271 1.789 -8.419 1.00 0.00 O ATOM 326 OD2 ASP A 23 -0.160 1.400 -9.015 1.00 0.00 O ATOM 0 H ASP A 23 -2.003 -2.374 -6.711 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.447 0.017 -7.692 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.726 -0.947 -8.130 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.607 -0.862 -9.642 1.00 0.00 H new ATOM 331 N LEU A 24 -4.741 -1.367 -9.318 1.00 0.00 N ATOM 332 CA LEU A 24 -5.570 -2.180 -10.191 1.00 0.00 C ATOM 333 C LEU A 24 -5.133 -1.971 -11.642 1.00 0.00 C ATOM 334 O LEU A 24 -5.284 -2.864 -12.475 1.00 0.00 O ATOM 335 CB LEU A 24 -7.052 -1.889 -9.947 1.00 0.00 C ATOM 336 CG LEU A 24 -7.381 -0.499 -9.397 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.795 -0.072 -9.796 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.172 -0.445 -7.883 1.00 0.00 C ATOM 0 H LEU A 24 -5.094 -0.425 -9.151 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.436 -3.238 -9.966 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.588 -2.022 -10.887 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.438 -2.634 -9.252 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.691 0.217 -9.843 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.003 0.919 -9.393 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.874 -0.045 -10.883 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.517 -0.785 -9.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.413 0.553 -7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.822 -1.175 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.132 -0.675 -7.651 1.00 0.00 H new ATOM 350 N ILE A 25 -4.601 -0.786 -11.901 1.00 0.00 N ATOM 351 CA ILE A 25 -4.141 -0.448 -13.238 1.00 0.00 C ATOM 352 C ILE A 25 -3.523 -1.688 -13.888 1.00 0.00 C ATOM 353 O ILE A 25 -4.060 -2.217 -14.860 1.00 0.00 O ATOM 354 CB ILE A 25 -3.199 0.757 -13.192 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.921 1.996 -12.658 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.564 1.008 -14.560 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.464 2.326 -11.236 1.00 0.00 C ATOM 0 H ILE A 25 -4.478 -0.048 -11.208 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.980 -0.143 -13.864 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.389 0.532 -12.498 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.726 2.845 -13.313 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.998 1.826 -12.668 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.899 1.870 -14.500 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.994 0.130 -14.863 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.346 1.204 -15.294 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.992 3.211 -10.880 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.682 1.484 -10.579 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.391 2.519 -11.234 1.00 0.00 H new ATOM 369 N SER A 26 -2.401 -2.114 -13.326 1.00 0.00 N ATOM 370 CA SER A 26 -1.704 -3.281 -13.839 1.00 0.00 C ATOM 371 C SER A 26 -1.581 -4.341 -12.742 1.00 0.00 C ATOM 372 O SER A 26 -1.689 -5.536 -13.014 1.00 0.00 O ATOM 373 CB SER A 26 -0.320 -2.906 -14.373 1.00 0.00 C ATOM 374 OG SER A 26 -0.216 -3.114 -15.779 1.00 0.00 O ATOM 0 H SER A 26 -1.958 -1.672 -12.521 1.00 0.00 H new ATOM 0 HA SER A 26 -2.284 -3.689 -14.667 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.115 -1.860 -14.145 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.439 -3.499 -13.862 1.00 0.00 H new ATOM 0 HG SER A 26 0.681 -2.861 -16.082 1.00 0.00 H new ATOM 380 N GLY A 27 -1.355 -3.865 -11.527 1.00 0.00 N ATOM 381 CA GLY A 27 -1.215 -4.757 -10.388 1.00 0.00 C ATOM 382 C GLY A 27 0.040 -4.421 -9.579 1.00 0.00 C ATOM 383 O GLY A 27 0.868 -5.293 -9.323 1.00 0.00 O ATOM 0 H GLY A 27 -1.265 -2.873 -11.306 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.095 -4.679 -9.750 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.163 -5.789 -10.734 1.00 0.00 H new ATOM 387 N ALA A 28 0.140 -3.156 -9.201 1.00 0.00 N ATOM 388 CA ALA A 28 1.279 -2.694 -8.427 1.00 0.00 C ATOM 389 C ALA A 28 0.890 -2.618 -6.949 1.00 0.00 C ATOM 390 O ALA A 28 -0.290 -2.693 -6.610 1.00 0.00 O ATOM 391 CB ALA A 28 1.757 -1.347 -8.974 1.00 0.00 C ATOM 0 H ALA A 28 -0.550 -2.436 -9.416 1.00 0.00 H new ATOM 0 HA ALA A 28 2.110 -3.394 -8.514 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.612 -1.001 -8.393 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.050 -1.461 -10.018 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.950 -0.618 -8.902 1.00 0.00 H new ATOM 397 N SER A 29 1.904 -2.470 -6.109 1.00 0.00 N ATOM 398 CA SER A 29 1.682 -2.383 -4.676 1.00 0.00 C ATOM 399 C SER A 29 2.704 -1.435 -4.045 1.00 0.00 C ATOM 400 O SER A 29 3.814 -1.285 -4.554 1.00 0.00 O ATOM 401 CB SER A 29 1.764 -3.764 -4.021 1.00 0.00 C ATOM 402 OG SER A 29 3.090 -4.284 -4.036 1.00 0.00 O ATOM 0 H SER A 29 2.882 -2.408 -6.394 1.00 0.00 H new ATOM 0 HA SER A 29 0.679 -1.990 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.412 -3.698 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.099 -4.452 -4.542 1.00 0.00 H new ATOM 0 HG SER A 29 3.101 -5.165 -3.608 1.00 0.00 H new ATOM 408 N GLN A 30 2.293 -0.820 -2.946 1.00 0.00 N ATOM 409 CA GLN A 30 3.159 0.109 -2.240 1.00 0.00 C ATOM 410 C GLN A 30 2.662 0.313 -0.807 1.00 0.00 C ATOM 411 O GLN A 30 1.468 0.197 -0.538 1.00 0.00 O ATOM 412 CB GLN A 30 3.252 1.444 -2.983 1.00 0.00 C ATOM 413 CG GLN A 30 3.691 2.566 -2.041 1.00 0.00 C ATOM 414 CD GLN A 30 4.141 3.798 -2.828 1.00 0.00 C ATOM 415 OE1 GLN A 30 3.555 4.929 -2.446 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 4.967 3.727 -3.723 1.00 0.00 N flip ATOM 0 H GLN A 30 1.372 -0.947 -2.527 1.00 0.00 H new ATOM 0 HA GLN A 30 4.161 -0.318 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.961 1.357 -3.806 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.284 1.689 -3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.867 2.834 -1.380 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.507 2.216 -1.408 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.379 2.826 -3.967 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.246 4.568 -4.228 1.00 0.00 H new ATOM 425 N TRP A 31 3.605 0.614 0.074 1.00 0.00 N ATOM 426 CA TRP A 31 3.278 0.835 1.473 1.00 0.00 C ATOM 427 C TRP A 31 2.706 2.248 1.607 1.00 0.00 C ATOM 428 O TRP A 31 1.633 2.435 2.178 1.00 0.00 O ATOM 429 CB TRP A 31 4.498 0.597 2.365 1.00 0.00 C ATOM 430 CG TRP A 31 5.239 -0.709 2.070 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.538 -0.873 1.783 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.669 -2.034 2.045 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.845 -2.202 1.575 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.673 -2.931 1.739 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.349 -2.462 2.272 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.462 -4.311 1.634 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.155 -3.844 2.163 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.155 -4.760 1.857 1.00 0.00 C ATOM 0 H TRP A 31 4.595 0.710 -0.153 1.00 0.00 H new ATOM 0 HA TRP A 31 2.527 0.122 1.811 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.190 1.430 2.246 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.178 0.594 3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.254 -0.067 1.722 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.764 -2.580 1.343 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.548 -1.778 2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.265 -4.993 1.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.158 -4.226 2.328 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.925 -5.813 1.792 1.00 0.00 H new ATOM 449 N GLU A 32 3.449 3.206 1.071 1.00 0.00 N ATOM 450 CA GLU A 32 3.029 4.596 1.124 1.00 0.00 C ATOM 451 C GLU A 32 1.734 4.790 0.332 1.00 0.00 C ATOM 452 O GLU A 32 1.248 3.858 -0.307 1.00 0.00 O ATOM 453 CB GLU A 32 4.132 5.522 0.607 1.00 0.00 C ATOM 454 CG GLU A 32 4.408 6.653 1.600 1.00 0.00 C ATOM 455 CD GLU A 32 4.382 8.014 0.901 1.00 0.00 C ATOM 456 OE1 GLU A 32 3.277 8.411 0.474 1.00 0.00 O ATOM 457 OE2 GLU A 32 5.468 8.626 0.810 1.00 0.00 O ATOM 0 H GLU A 32 4.339 3.047 0.598 1.00 0.00 H new ATOM 0 HA GLU A 32 2.838 4.858 2.165 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.044 4.949 0.440 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.838 5.942 -0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.662 6.634 2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.379 6.500 2.070 1.00 0.00 H new ATOM 464 N LYS A 33 1.213 6.006 0.400 1.00 0.00 N ATOM 465 CA LYS A 33 -0.016 6.334 -0.303 1.00 0.00 C ATOM 466 C LYS A 33 0.327 6.910 -1.678 1.00 0.00 C ATOM 467 O LYS A 33 1.276 7.681 -1.814 1.00 0.00 O ATOM 468 CB LYS A 33 -0.891 7.256 0.549 1.00 0.00 C ATOM 469 CG LYS A 33 -2.212 7.565 -0.158 1.00 0.00 C ATOM 470 CD LYS A 33 -2.944 8.719 0.530 1.00 0.00 C ATOM 471 CE LYS A 33 -3.462 8.298 1.906 1.00 0.00 C ATOM 472 NZ LYS A 33 -4.447 9.280 2.412 1.00 0.00 N ATOM 0 H LYS A 33 1.619 6.776 0.931 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.610 5.436 -0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.091 6.786 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.357 8.184 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.020 7.821 -1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.845 6.677 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.271 9.570 0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.777 9.047 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.923 7.312 1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.630 8.216 2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.788 8.979 3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.996 10.214 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.249 9.338 1.753 1.00 0.00 H new ATOM 486 N PRO A 34 -0.486 6.504 -2.690 1.00 0.00 N ATOM 487 CA PRO A 34 -0.278 6.971 -4.050 1.00 0.00 C ATOM 488 C PRO A 34 -0.746 8.419 -4.210 1.00 0.00 C ATOM 489 O PRO A 34 -1.840 8.773 -3.774 1.00 0.00 O ATOM 490 CB PRO A 34 -1.052 5.997 -4.924 1.00 0.00 C ATOM 491 CG PRO A 34 -2.038 5.302 -3.999 1.00 0.00 C ATOM 492 CD PRO A 34 -1.619 5.592 -2.567 1.00 0.00 C ATOM 0 HA PRO A 34 0.775 6.988 -4.332 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.571 6.520 -5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.382 5.277 -5.394 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.051 5.662 -4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.044 4.228 -4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.432 6.045 -2.000 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.337 4.678 -2.044 1.00 0.00 H new ATOM 500 N GLU A 35 0.106 9.217 -4.837 1.00 0.00 N ATOM 501 CA GLU A 35 -0.207 10.618 -5.060 1.00 0.00 C ATOM 502 C GLU A 35 -1.682 10.780 -5.432 1.00 0.00 C ATOM 503 O GLU A 35 -2.365 11.659 -4.908 1.00 0.00 O ATOM 504 CB GLU A 35 0.700 11.218 -6.136 1.00 0.00 C ATOM 505 CG GLU A 35 0.923 12.712 -5.895 1.00 0.00 C ATOM 506 CD GLU A 35 1.919 12.942 -4.757 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.134 12.875 -5.043 1.00 0.00 O ATOM 508 OE2 GLU A 35 1.443 13.179 -3.626 1.00 0.00 O ATOM 0 H GLU A 35 1.013 8.920 -5.197 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.025 11.163 -4.134 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.659 10.699 -6.139 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.253 11.067 -7.119 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.294 13.180 -6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.026 13.191 -5.654 1.00 0.00 H new ATOM 515 N GLY A 36 -2.129 9.920 -6.335 1.00 0.00 N ATOM 516 CA GLY A 36 -3.511 9.957 -6.784 1.00 0.00 C ATOM 517 C GLY A 36 -4.353 8.911 -6.050 1.00 0.00 C ATOM 518 O GLY A 36 -4.712 7.884 -6.624 1.00 0.00 O ATOM 0 H GLY A 36 -1.559 9.193 -6.768 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.927 10.950 -6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.553 9.775 -7.858 1.00 0.00 H new ATOM 522 N PHE A 37 -4.645 9.209 -4.793 1.00 0.00 N ATOM 523 CA PHE A 37 -5.439 8.308 -3.975 1.00 0.00 C ATOM 524 C PHE A 37 -6.726 8.986 -3.502 1.00 0.00 C ATOM 525 O PHE A 37 -6.912 10.185 -3.709 1.00 0.00 O ATOM 526 CB PHE A 37 -4.589 7.945 -2.755 1.00 0.00 C ATOM 527 CG PHE A 37 -5.246 6.928 -1.820 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.343 5.623 -2.194 1.00 0.00 C ATOM 529 CD2 PHE A 37 -5.734 7.328 -0.615 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.953 4.680 -1.325 1.00 0.00 C ATOM 531 CE2 PHE A 37 -6.343 6.384 0.253 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.440 5.080 -0.121 1.00 0.00 C ATOM 0 H PHE A 37 -4.346 10.062 -4.321 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.717 7.427 -4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.634 7.546 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.372 8.853 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -4.956 5.305 -3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.658 8.364 -0.319 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.030 3.644 -1.621 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.729 6.701 1.210 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.904 4.362 0.539 1.00 0.00 H new