USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 13 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.184) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 134:sc= 1.11 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -40:sc= 0.148 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -6.68! C(o=-6.7!,f=-11!) USER MOD Single : A 27 HIS : no HD1:sc= -2.96! C(o=-3!,f=-4.8!) USER MOD Single : A 29 THR OG1 : rot -28:sc= 0.186 USER MOD Single : A 30 ASN : amide:sc= -0.458 X(o=-0.46,f=-0.087) USER MOD Single : A 32 SER OG : rot 40:sc= 0.117 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.129 F(o=-1.7!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.078 3.619 0.298 1.00 15.00 N ATOM 58 CA TRP A 11 6.764 3.367 -0.270 1.00 15.00 C ATOM 59 C TRP A 11 6.878 2.815 -1.690 1.00 15.00 C ATOM 60 O TRP A 11 7.193 3.544 -2.632 1.00 15.00 O ATOM 61 CB TRP A 11 5.930 4.658 -0.270 1.00 15.00 C ATOM 62 CG TRP A 11 5.677 5.224 1.104 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.558 5.925 1.880 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.464 5.142 1.861 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.965 6.286 3.062 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.683 5.817 3.078 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.214 4.565 1.633 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.702 5.927 4.058 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.241 4.675 2.607 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.489 5.352 3.806 1.00 15.00 C ATOM 0 HA TRP A 11 6.265 2.620 0.347 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.441 5.409 -0.873 1.00 15.00 H new ATOM 0 HB3 TRP A 11 4.973 4.460 -0.752 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.575 6.160 1.602 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.410 6.819 3.809 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.011 4.041 0.711 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.893 6.448 4.985 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.271 4.230 2.440 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.706 5.421 4.547 1.00 15.00 H new ATOM 81 N GLU A 12 6.656 1.516 -1.821 1.00 15.00 N ATOM 82 CA GLU A 12 6.615 0.864 -3.119 1.00 15.00 C ATOM 83 C GLU A 12 5.186 0.812 -3.613 1.00 15.00 C ATOM 84 O GLU A 12 4.270 0.553 -2.836 1.00 15.00 O ATOM 85 CB GLU A 12 7.136 -0.573 -3.041 1.00 15.00 C ATOM 86 CG GLU A 12 8.578 -0.698 -2.589 1.00 15.00 C ATOM 87 CD GLU A 12 9.104 -2.108 -2.768 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.094 -2.606 -3.914 1.00 15.00 O ATOM 89 OE2 GLU A 12 9.534 -2.722 -1.768 1.00 15.00 O1- ATOM 0 H GLU A 12 6.500 0.887 -1.033 1.00 15.00 H new ATOM 0 HA GLU A 12 7.246 1.439 -3.796 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.504 -1.138 -2.356 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.035 -1.036 -4.023 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.198 -0.004 -3.156 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.656 -0.411 -1.540 1.00 15.00 H new ATOM 96 N LYS A 13 4.982 1.004 -4.897 1.00 15.00 N ATOM 97 CA LYS A 13 3.655 0.849 -5.439 1.00 15.00 C ATOM 98 C LYS A 13 3.441 -0.585 -5.878 1.00 15.00 C ATOM 99 O LYS A 13 3.922 -1.034 -6.919 1.00 15.00 O ATOM 100 CB LYS A 13 3.397 1.835 -6.563 1.00 15.00 C ATOM 101 CG LYS A 13 3.480 3.271 -6.086 1.00 15.00 C ATOM 102 CD LYS A 13 2.677 4.199 -6.964 1.00 15.00 C ATOM 103 CE LYS A 13 1.197 3.855 -6.930 1.00 15.00 C ATOM 104 NZ LYS A 13 0.510 4.277 -8.178 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.702 1.262 -5.572 1.00 15.00 H new ATOM 0 HA LYS A 13 2.929 1.075 -4.658 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.123 1.675 -7.360 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.411 1.650 -6.988 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.116 3.335 -5.060 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.522 3.591 -6.075 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.820 5.228 -6.635 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.042 4.139 -7.989 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.075 2.781 -6.792 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.729 4.341 -6.074 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.519 4.184 -8.056 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 0.746 5.268 -8.386 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.821 3.674 -8.966 1.00 15.00 H new ATOM 118 N ARG A 14 2.747 -1.295 -5.015 1.00 15.00 N ATOM 119 CA ARG A 14 2.520 -2.718 -5.138 1.00 15.00 C ATOM 120 C ARG A 14 1.051 -2.955 -5.470 1.00 15.00 C ATOM 121 O ARG A 14 0.193 -2.160 -5.091 1.00 15.00 O ATOM 122 CB ARG A 14 2.927 -3.402 -3.823 1.00 15.00 C ATOM 123 CG ARG A 14 2.741 -4.914 -3.801 1.00 15.00 C ATOM 124 CD ARG A 14 3.884 -5.641 -4.500 1.00 15.00 C ATOM 125 NE ARG A 14 3.941 -5.362 -5.939 1.00 15.00 N ATOM 126 CZ ARG A 14 4.635 -6.094 -6.811 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.359 -7.125 -6.395 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 4.609 -5.791 -8.101 1.00 15.00 N ATOM 0 H ARG A 14 2.314 -0.887 -4.187 1.00 15.00 H new ATOM 0 HA ARG A 14 3.122 -3.144 -5.941 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.974 -3.177 -3.622 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.346 -2.967 -3.010 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.672 -5.256 -2.768 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.799 -5.170 -4.285 1.00 15.00 H new ATOM 0 HD2 ARG A 14 4.829 -5.350 -4.041 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.773 -6.714 -4.347 1.00 15.00 H new ATOM 0 HE ARG A 14 3.419 -4.561 -6.293 1.00 15.00 H new ATOM 0 HH11 ARG A 14 5.387 -7.362 -5.403 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.888 -7.681 -7.067 1.00 15.00 H new ATOM 0 HH21 ARG A 14 4.058 -4.997 -8.427 1.00 15.00 H new ATOM 0 HH22 ARG A 14 5.140 -6.352 -8.767 1.00 15.00 H new ATOM 142 N MET A 15 0.754 -4.028 -6.182 1.00 15.00 N ATOM 143 CA MET A 15 -0.598 -4.256 -6.663 1.00 15.00 C ATOM 144 C MET A 15 -1.397 -5.035 -5.632 1.00 15.00 C ATOM 145 O MET A 15 -1.029 -6.141 -5.238 1.00 15.00 O ATOM 146 CB MET A 15 -0.582 -5.021 -7.994 1.00 15.00 C ATOM 147 CG MET A 15 0.097 -4.275 -9.136 1.00 15.00 C ATOM 148 SD MET A 15 1.886 -4.126 -8.927 1.00 15.00 S ATOM 149 CE MET A 15 2.307 -3.170 -10.383 1.00 15.00 C ATOM 0 H MET A 15 1.426 -4.751 -6.439 1.00 15.00 H new ATOM 0 HA MET A 15 -1.069 -3.286 -6.825 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.075 -5.975 -7.846 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.609 -5.247 -8.282 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.111 -4.792 -10.073 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.337 -3.278 -9.219 1.00 15.00 H new ATOM 0 HE1 MET A 15 3.382 -2.992 -10.403 1.00 15.00 H new ATOM 0 HE2 MET A 15 2.014 -3.721 -11.277 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.781 -2.216 -10.356 1.00 15.00 H new ATOM 159 N SER A 16 -2.494 -4.432 -5.200 1.00 15.00 N ATOM 160 CA SER A 16 -3.334 -4.992 -4.162 1.00 15.00 C ATOM 161 C SER A 16 -4.408 -5.881 -4.763 1.00 15.00 C ATOM 162 O SER A 16 -5.062 -5.513 -5.746 1.00 15.00 O ATOM 163 CB SER A 16 -3.977 -3.868 -3.357 1.00 15.00 C ATOM 164 OG SER A 16 -4.626 -2.938 -4.209 1.00 15.00 O ATOM 0 H SER A 16 -2.824 -3.538 -5.563 1.00 15.00 H new ATOM 0 HA SER A 16 -2.715 -5.599 -3.502 1.00 15.00 H new ATOM 0 HB2 SER A 16 -4.697 -4.286 -2.654 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.216 -3.357 -2.768 1.00 15.00 H new ATOM 0 HG SER A 16 -5.516 -2.735 -3.853 1.00 15.00 H new ATOM 170 N ARG A 17 -4.615 -7.016 -4.110 1.00 15.00 N ATOM 171 CA ARG A 17 -5.425 -8.103 -4.640 1.00 15.00 C ATOM 172 C ARG A 17 -6.915 -7.780 -4.691 1.00 15.00 C ATOM 173 O ARG A 17 -7.650 -8.357 -5.491 1.00 15.00 O ATOM 174 CB ARG A 17 -5.214 -9.341 -3.778 1.00 15.00 C ATOM 175 CG ARG A 17 -5.788 -10.601 -4.390 1.00 15.00 C ATOM 176 CD ARG A 17 -5.532 -11.811 -3.518 1.00 15.00 C ATOM 177 NE ARG A 17 -6.154 -13.016 -4.059 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.604 -14.012 -3.305 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.578 -13.902 -1.981 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.114 -15.102 -3.867 1.00 15.00 N ATOM 0 H ARG A 17 -4.222 -7.210 -3.189 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.102 -8.270 -5.668 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.146 -9.481 -3.610 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.672 -9.178 -2.802 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.861 -10.478 -4.537 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.348 -10.761 -5.374 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.458 -11.969 -3.423 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.916 -11.623 -2.515 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.248 -13.097 -5.071 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.213 -13.054 -1.547 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.923 -14.665 -1.399 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -7.162 -15.177 -4.883 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.458 -15.864 -3.282 1.00 15.00 H new ATOM 194 N SER A 18 -7.369 -6.888 -3.828 1.00 15.00 N ATOM 195 CA SER A 18 -8.796 -6.638 -3.696 1.00 15.00 C ATOM 196 C SER A 18 -9.353 -5.918 -4.927 1.00 15.00 C ATOM 197 O SER A 18 -10.092 -6.506 -5.713 1.00 15.00 O ATOM 198 CB SER A 18 -9.073 -5.834 -2.424 1.00 15.00 C ATOM 199 OG SER A 18 -10.456 -5.568 -2.269 1.00 15.00 O ATOM 0 H SER A 18 -6.778 -6.329 -3.213 1.00 15.00 H new ATOM 0 HA SER A 18 -9.305 -7.599 -3.622 1.00 15.00 H new ATOM 0 HB2 SER A 18 -8.708 -6.385 -1.557 1.00 15.00 H new ATOM 0 HB3 SER A 18 -8.522 -4.894 -2.459 1.00 15.00 H new ATOM 0 HG SER A 18 -10.600 -5.055 -1.447 1.00 15.00 H new ATOM 205 N SER A 19 -8.993 -4.659 -5.102 1.00 15.00 N ATOM 206 CA SER A 19 -9.508 -3.875 -6.214 1.00 15.00 C ATOM 207 C SER A 19 -8.610 -3.989 -7.450 1.00 15.00 C ATOM 208 O SER A 19 -8.982 -3.540 -8.535 1.00 15.00 O ATOM 209 CB SER A 19 -9.665 -2.412 -5.795 1.00 15.00 C ATOM 210 OG SER A 19 -10.353 -1.659 -6.779 1.00 15.00 O ATOM 0 H SER A 19 -8.348 -4.157 -4.491 1.00 15.00 H new ATOM 0 HA SER A 19 -10.485 -4.275 -6.484 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.207 -2.359 -4.851 1.00 15.00 H new ATOM 0 HB3 SER A 19 -8.682 -1.975 -5.623 1.00 15.00 H new ATOM 0 HG SER A 19 -10.056 -1.937 -7.671 1.00 15.00 H new ATOM 216 N GLY A 20 -7.429 -4.577 -7.289 1.00 15.00 N ATOM 217 CA GLY A 20 -6.458 -4.580 -8.369 1.00 15.00 C ATOM 218 C GLY A 20 -5.895 -3.190 -8.580 1.00 15.00 C ATOM 219 O GLY A 20 -5.958 -2.635 -9.676 1.00 15.00 O ATOM 0 H GLY A 20 -7.128 -5.049 -6.436 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.650 -5.275 -8.138 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -6.928 -4.932 -9.287 1.00 15.00 H new ATOM 223 N ARG A 21 -5.350 -2.630 -7.512 1.00 15.00 N ATOM 224 CA ARG A 21 -4.946 -1.223 -7.487 1.00 15.00 C ATOM 225 C ARG A 21 -3.548 -1.079 -6.909 1.00 15.00 C ATOM 226 O ARG A 21 -3.147 -1.862 -6.056 1.00 15.00 O ATOM 227 CB ARG A 21 -5.938 -0.395 -6.662 1.00 15.00 C ATOM 228 CG ARG A 21 -7.342 -0.357 -7.247 1.00 15.00 C ATOM 229 CD ARG A 21 -7.364 0.295 -8.620 1.00 15.00 C ATOM 230 NE ARG A 21 -8.663 0.142 -9.277 1.00 15.00 N ATOM 231 CZ ARG A 21 -9.112 0.947 -10.242 1.00 15.00 C ATOM 232 NH1 ARG A 21 -8.405 2.013 -10.610 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -10.279 0.696 -10.826 1.00 15.00 N ATOM 0 H ARG A 21 -5.174 -3.130 -6.640 1.00 15.00 H new ATOM 0 HA ARG A 21 -4.943 -0.852 -8.512 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -5.986 -0.803 -5.652 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.563 0.625 -6.576 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.733 -1.372 -7.320 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.002 0.191 -6.574 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.129 1.355 -8.522 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -6.587 -0.147 -9.244 1.00 15.00 H new ATOM 0 HE ARG A 21 -9.262 -0.628 -8.979 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.516 2.218 -10.154 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -8.752 2.625 -11.348 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -10.831 -0.111 -10.537 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -10.623 1.311 -11.564 1.00 15.00 H new ATOM 247 N VAL A 22 -2.820 -0.063 -7.334 1.00 15.00 N ATOM 248 CA VAL A 22 -1.458 0.118 -6.853 1.00 15.00 C ATOM 249 C VAL A 22 -1.454 0.966 -5.599 1.00 15.00 C ATOM 250 O VAL A 22 -1.501 2.196 -5.638 1.00 15.00 O ATOM 251 CB VAL A 22 -0.530 0.766 -7.900 1.00 15.00 C ATOM 252 CG1 VAL A 22 0.206 -0.307 -8.691 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.320 1.666 -8.842 1.00 15.00 C ATOM 0 H VAL A 22 -3.139 0.640 -8.000 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.072 -0.879 -6.642 1.00 15.00 H new ATOM 0 HB VAL A 22 0.201 1.379 -7.373 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.857 0.165 -9.426 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.805 -0.913 -8.012 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -0.517 -0.943 -9.202 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -0.644 2.112 -9.572 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.076 1.076 -9.361 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -1.806 2.455 -8.269 1.00 15.00 H new ATOM 263 N TYR A 23 -1.406 0.260 -4.488 1.00 15.00 N ATOM 264 CA TYR A 23 -1.411 0.852 -3.170 1.00 15.00 C ATOM 265 C TYR A 23 0.020 1.115 -2.748 1.00 15.00 C ATOM 266 O TYR A 23 0.937 0.391 -3.153 1.00 15.00 O ATOM 267 CB TYR A 23 -2.117 -0.062 -2.153 1.00 15.00 C ATOM 268 CG TYR A 23 -1.316 -1.273 -1.715 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.170 -2.376 -2.542 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.712 -1.314 -0.463 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.448 -3.482 -2.141 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.013 -2.418 -0.056 1.00 15.00 C ATOM 273 CZ TYR A 23 0.141 -3.498 -0.898 1.00 15.00 C ATOM 274 OH TYR A 23 0.865 -4.597 -0.495 1.00 15.00 O ATOM 0 H TYR A 23 -1.362 -0.759 -4.478 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.964 1.791 -3.201 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.368 0.527 -1.271 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.057 -0.404 -2.586 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.630 -2.370 -3.519 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.811 -0.469 0.202 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.346 -4.331 -2.800 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.477 -2.433 0.919 1.00 15.00 H new ATOM 0 HH TYR A 23 1.215 -4.445 0.408 1.00 15.00 H new ATOM 284 N TYR A 24 0.215 2.122 -1.929 1.00 15.00 N ATOM 285 CA TYR A 24 1.548 2.509 -1.542 1.00 15.00 C ATOM 286 C TYR A 24 1.935 1.708 -0.294 1.00 15.00 C ATOM 287 O TYR A 24 1.438 1.960 0.807 1.00 15.00 O ATOM 288 CB TYR A 24 1.599 3.999 -1.194 1.00 15.00 C ATOM 289 CG TYR A 24 1.215 4.948 -2.307 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.131 5.293 -3.287 1.00 15.00 C ATOM 291 CD2 TYR A 24 -0.047 5.535 -2.353 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.809 6.190 -4.283 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.377 6.439 -3.344 1.00 15.00 C ATOM 294 CZ TYR A 24 0.555 6.768 -4.306 1.00 15.00 C ATOM 295 OH TYR A 24 0.231 7.672 -5.295 1.00 15.00 O ATOM 0 H TYR A 24 -0.531 2.685 -1.520 1.00 15.00 H new ATOM 0 HA TYR A 24 2.231 2.314 -2.369 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.938 4.178 -0.346 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.610 4.242 -0.867 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.116 4.851 -3.271 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.780 5.279 -1.602 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.535 6.440 -5.043 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.360 6.886 -3.365 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.689 7.982 -5.166 1.00 15.00 H new ATOM 305 N PHE A 25 2.764 0.695 -0.493 1.00 15.00 N ATOM 306 CA PHE A 25 3.196 -0.188 0.583 1.00 15.00 C ATOM 307 C PHE A 25 4.548 0.259 1.125 1.00 15.00 C ATOM 308 O PHE A 25 5.542 0.264 0.405 1.00 15.00 O ATOM 309 CB PHE A 25 3.273 -1.640 0.077 1.00 15.00 C ATOM 310 CG PHE A 25 4.047 -2.557 0.985 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.465 -3.115 2.116 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.372 -2.840 0.712 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.202 -3.932 2.952 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.108 -3.647 1.546 1.00 15.00 C ATOM 315 CZ PHE A 25 5.529 -4.192 2.666 1.00 15.00 C ATOM 0 H PHE A 25 3.157 0.461 -1.405 1.00 15.00 H new ATOM 0 HA PHE A 25 2.467 -0.138 1.392 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.261 -2.029 -0.041 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.734 -1.647 -0.911 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.430 -2.909 2.344 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.835 -2.421 -0.169 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.742 -4.367 3.827 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.144 -3.853 1.320 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.110 -4.823 3.322 1.00 15.00 H new ATOM 325 N ASN A 26 4.590 0.619 2.394 1.00 15.00 N ATOM 326 CA ASN A 26 5.816 1.118 2.995 1.00 15.00 C ATOM 327 C ASN A 26 6.320 0.167 4.066 1.00 15.00 C ATOM 328 O ASN A 26 5.688 0.006 5.104 1.00 15.00 O ATOM 329 CB ASN A 26 5.578 2.505 3.584 1.00 15.00 C ATOM 330 CG ASN A 26 6.796 3.066 4.286 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.926 2.657 4.024 1.00 15.00 O ATOM 332 ND2 ASN A 26 6.575 4.022 5.173 1.00 15.00 N ATOM 0 H ASN A 26 3.793 0.576 3.028 1.00 15.00 H new ATOM 0 HA ASN A 26 6.579 1.187 2.220 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.279 3.186 2.787 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.749 2.457 4.290 1.00 15.00 H new ATOM 0 HD21 ASN A 26 7.358 4.449 5.669 1.00 15.00 H new ATOM 0 HD22 ASN A 26 5.622 4.333 5.361 1.00 15.00 H new ATOM 339 N HIS A 27 7.469 -0.450 3.822 1.00 15.00 N ATOM 340 CA HIS A 27 7.991 -1.462 4.739 1.00 15.00 C ATOM 341 C HIS A 27 8.940 -0.881 5.779 1.00 15.00 C ATOM 342 O HIS A 27 9.481 -1.627 6.592 1.00 15.00 O ATOM 343 CB HIS A 27 8.672 -2.625 4.003 1.00 15.00 C ATOM 344 CG HIS A 27 9.385 -2.254 2.743 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.627 -1.660 2.707 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.008 -2.412 1.461 1.00 15.00 C ATOM 347 CE1 HIS A 27 10.980 -1.466 1.448 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.013 -1.915 0.672 1.00 15.00 N ATOM 0 H HIS A 27 8.054 -0.272 3.006 1.00 15.00 H new ATOM 0 HA HIS A 27 7.117 -1.852 5.261 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.386 -3.094 4.680 1.00 15.00 H new ATOM 0 HB3 HIS A 27 7.917 -3.375 3.767 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.083 -2.850 1.117 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.903 -1.017 1.112 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.013 -1.896 -0.348 1.00 15.00 H new ATOM 357 N ILE A 28 9.143 0.434 5.789 1.00 15.00 N ATOM 358 CA ILE A 28 9.910 1.020 6.882 1.00 15.00 C ATOM 359 C ILE A 28 9.037 1.054 8.135 1.00 15.00 C ATOM 360 O ILE A 28 9.484 0.721 9.229 1.00 15.00 O ATOM 361 CB ILE A 28 10.490 2.430 6.571 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.400 3.499 6.433 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.329 2.376 5.304 1.00 15.00 C ATOM 364 CD1 ILE A 28 9.939 4.914 6.421 1.00 15.00 C ATOM 0 H ILE A 28 8.804 1.089 5.085 1.00 15.00 H new ATOM 0 HA ILE A 28 10.783 0.386 7.038 1.00 15.00 H new ATOM 0 HB ILE A 28 11.113 2.716 7.418 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.844 3.323 5.512 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.694 3.395 7.257 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.732 3.366 5.092 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.150 1.672 5.441 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.707 2.051 4.470 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.112 5.617 6.321 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.470 5.109 7.353 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.623 5.036 5.581 1.00 15.00 H new ATOM 376 N THR A 29 7.784 1.455 7.957 1.00 15.00 N ATOM 377 CA THR A 29 6.782 1.342 9.007 1.00 15.00 C ATOM 378 C THR A 29 6.052 -0.005 8.909 1.00 15.00 C ATOM 379 O THR A 29 5.338 -0.401 9.829 1.00 15.00 O ATOM 380 CB THR A 29 5.765 2.507 8.940 1.00 15.00 C ATOM 381 OG1 THR A 29 4.815 2.404 10.005 1.00 15.00 O ATOM 382 CG2 THR A 29 5.032 2.522 7.608 1.00 15.00 C ATOM 0 H THR A 29 7.437 1.864 7.089 1.00 15.00 H new ATOM 0 HA THR A 29 7.296 1.397 9.966 1.00 15.00 H new ATOM 0 HB THR A 29 6.324 3.438 9.041 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.707 1.463 10.257 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.325 3.351 7.591 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.752 2.642 6.798 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.493 1.583 7.478 1.00 15.00 H new ATOM 390 N ASN A 30 6.235 -0.681 7.766 1.00 15.00 N ATOM 391 CA ASN A 30 5.602 -1.983 7.476 1.00 15.00 C ATOM 392 C ASN A 30 4.085 -1.823 7.302 1.00 15.00 C ATOM 393 O ASN A 30 3.330 -2.793 7.334 1.00 15.00 O ATOM 394 CB ASN A 30 5.922 -3.005 8.578 1.00 15.00 C ATOM 395 CG ASN A 30 5.747 -4.448 8.123 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.671 -5.054 7.581 1.00 15.00 O ATOM 397 ND2 ASN A 30 4.570 -5.011 8.341 1.00 15.00 N ATOM 0 H ASN A 30 6.829 -0.341 7.010 1.00 15.00 H new ATOM 0 HA ASN A 30 6.013 -2.359 6.539 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.948 -2.858 8.915 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.276 -2.820 9.436 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.406 -5.977 8.057 1.00 15.00 H new ATOM 0 HD22 ASN A 30 3.826 -4.479 8.793 1.00 15.00 H new ATOM 404 N ALA A 31 3.651 -0.594 7.059 1.00 15.00 N ATOM 405 CA ALA A 31 2.235 -0.303 6.881 1.00 15.00 C ATOM 406 C ALA A 31 1.879 -0.217 5.401 1.00 15.00 C ATOM 407 O ALA A 31 2.697 0.188 4.572 1.00 15.00 O ATOM 408 CB ALA A 31 1.860 0.989 7.593 1.00 15.00 C ATOM 0 H ALA A 31 4.261 0.220 6.980 1.00 15.00 H new ATOM 0 HA ALA A 31 1.665 -1.120 7.322 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.798 1.189 7.448 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.069 0.891 8.658 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.444 1.813 7.183 1.00 15.00 H new ATOM 414 N SER A 32 0.657 -0.600 5.079 1.00 15.00 N ATOM 415 CA SER A 32 0.186 -0.609 3.706 1.00 15.00 C ATOM 416 C SER A 32 -0.962 0.379 3.521 1.00 15.00 C ATOM 417 O SER A 32 -2.018 0.236 4.142 1.00 15.00 O ATOM 418 CB SER A 32 -0.259 -2.022 3.344 1.00 15.00 C ATOM 419 OG SER A 32 -1.071 -2.570 4.369 1.00 15.00 O ATOM 0 H SER A 32 -0.035 -0.913 5.760 1.00 15.00 H new ATOM 0 HA SER A 32 0.996 -0.302 3.045 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.812 -2.005 2.405 1.00 15.00 H new ATOM 0 HB3 SER A 32 0.615 -2.655 3.188 1.00 15.00 H new ATOM 0 HG SER A 32 -1.668 -1.876 4.719 1.00 15.00 H new ATOM 425 N GLN A 33 -0.762 1.375 2.668 1.00 15.00 N ATOM 426 CA GLN A 33 -1.750 2.428 2.481 1.00 15.00 C ATOM 427 C GLN A 33 -2.287 2.452 1.054 1.00 15.00 C ATOM 428 O GLN A 33 -1.566 2.789 0.120 1.00 15.00 O ATOM 429 CB GLN A 33 -1.131 3.788 2.812 1.00 15.00 C ATOM 430 CG GLN A 33 -0.748 3.955 4.275 1.00 15.00 C ATOM 431 CD GLN A 33 -1.935 4.282 5.159 1.00 15.00 C ATOM 432 OE1 GLN A 33 -2.888 5.026 4.622 1.00 15.00 O flip ATOM 433 NE2 GLN A 33 -1.979 3.896 6.325 1.00 15.00 N flip ATOM 0 H GLN A 33 0.076 1.475 2.095 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.582 2.222 3.154 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.243 3.931 2.196 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.837 4.573 2.540 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -0.278 3.038 4.630 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.006 4.748 4.363 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.223 3.323 6.702 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.771 4.148 6.916 1.00 15.00 H new ATOM 442 N TRP A 34 -3.550 2.074 0.887 1.00 15.00 N ATOM 443 CA TRP A 34 -4.232 2.232 -0.401 1.00 15.00 C ATOM 444 C TRP A 34 -4.466 3.698 -0.651 1.00 15.00 C ATOM 445 O TRP A 34 -4.396 4.187 -1.775 1.00 15.00 O ATOM 446 CB TRP A 34 -5.597 1.556 -0.403 1.00 15.00 C ATOM 447 CG TRP A 34 -5.569 0.073 -0.346 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.956 -0.690 0.591 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.223 -0.832 -1.243 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.181 -2.009 0.331 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.954 -2.124 -0.783 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.011 -0.680 -2.391 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.437 -3.257 -1.412 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.491 -1.815 -3.021 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.199 -3.092 -2.523 1.00 15.00 C ATOM 0 H TRP A 34 -4.123 1.658 1.621 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.602 1.778 -1.166 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.169 1.925 0.448 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.133 1.859 -1.302 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.376 -0.310 1.419 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.825 -2.788 0.885 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.239 0.303 -2.777 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.215 -4.243 -1.031 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.099 -1.715 -3.908 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.588 -3.961 -3.033 1.00 15.00 H new ATOM 466 N GLU A 35 -4.798 4.373 0.428 1.00 15.00 N ATOM 467 CA GLU A 35 -5.108 5.771 0.389 1.00 15.00 C ATOM 468 C GLU A 35 -3.800 6.555 0.563 1.00 15.00 C ATOM 469 O GLU A 35 -2.837 6.027 1.126 1.00 15.00 O ATOM 470 CB GLU A 35 -6.155 6.063 1.475 1.00 15.00 C ATOM 471 CG GLU A 35 -5.584 6.244 2.869 1.00 15.00 C ATOM 472 CD GLU A 35 -6.597 6.846 3.818 1.00 15.00 C ATOM 473 OE1 GLU A 35 -7.425 6.094 4.367 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -6.576 8.076 4.007 1.00 15.00 O ATOM 0 H GLU A 35 -4.859 3.958 1.358 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.542 6.080 -0.562 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.702 6.965 1.201 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.876 5.246 1.495 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -5.254 5.279 3.254 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.705 6.886 2.821 1.00 15.00 H new ATOM 481 N ARG A 36 -3.767 7.805 0.113 1.00 15.00 N ATOM 482 CA ARG A 36 -2.496 8.503 -0.100 1.00 15.00 C ATOM 483 C ARG A 36 -1.776 8.837 1.209 1.00 15.00 C ATOM 484 O ARG A 36 -2.383 9.341 2.151 1.00 15.00 O ATOM 485 CB ARG A 36 -2.722 9.785 -0.894 1.00 15.00 C ATOM 486 CG ARG A 36 -3.278 9.547 -2.286 1.00 15.00 C ATOM 487 CD ARG A 36 -3.377 10.846 -3.069 1.00 15.00 C ATOM 488 NE ARG A 36 -2.063 11.327 -3.501 1.00 15.00 N ATOM 489 CZ ARG A 36 -1.596 12.553 -3.262 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.278 13.396 -2.495 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -0.426 12.921 -3.770 1.00 15.00 N ATOM 0 H ARG A 36 -4.596 8.355 -0.111 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.858 7.821 -0.662 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.408 10.428 -0.343 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.778 10.323 -0.976 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -2.638 8.845 -2.821 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -4.264 9.088 -2.213 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -4.013 10.696 -3.941 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -3.856 11.606 -2.452 1.00 15.00 H new ATOM 0 HE ARG A 36 -1.466 10.682 -4.019 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -3.166 13.107 -2.084 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -1.914 14.332 -2.317 1.00 15.00 H new ATOM 0 HH21 ARG A 36 0.111 12.267 -4.340 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -0.064 13.858 -3.590 1.00 15.00 H new ATOM 505 N PRO A 37 -0.445 8.598 1.252 1.00 15.00 N ATOM 506 CA PRO A 37 0.382 8.843 2.445 1.00 15.00 C ATOM 507 C PRO A 37 0.414 10.311 2.862 1.00 15.00 C ATOM 508 O PRO A 37 0.603 10.630 4.037 1.00 15.00 O ATOM 509 CB PRO A 37 1.795 8.413 2.025 1.00 15.00 C ATOM 510 CG PRO A 37 1.620 7.593 0.795 1.00 15.00 C ATOM 511 CD PRO A 37 0.360 8.069 0.135 1.00 15.00 C ATOM 0 HA PRO A 37 -0.018 8.299 3.301 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.426 9.280 1.830 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.279 7.837 2.814 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.474 7.709 0.128 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.551 6.534 1.043 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.565 8.838 -0.610 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.154 7.257 -0.379 1.00 15.00 H new