USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 11 HIS : no HD1:sc= -2.2! C(o=-5.4!,f=-7.9!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.436 K(o=-5.4,f=-7.4) USER MOD Set 1.3: A 18 HIS : no HD1:sc= -2.11 X(o=-5.4,f=-5.6) USER MOD Set 1.4: A 23 HIS :FLIP no HE2:sc= -0.682 F(o=-8,f=-5.4) USER MOD Single : A 1 GLY N :NH3+ -99:sc= 0.0492 (180deg=0) USER MOD Single : A 4 SER OG : rot 4:sc= 0.359 USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.0583 (180deg=-0.419) USER MOD Single : A 8 HIS : no HE2:sc= -1.5! C(o=-1.5!,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.88! C(o=-9.2!,f=-2.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.130 21.889 -0.708 1.00 0.00 N ATOM 2 CA GLY A 1 65.445 20.887 -1.504 1.00 0.00 C ATOM 3 C GLY A 1 64.982 21.442 -2.836 1.00 0.00 C ATOM 4 O GLY A 1 64.722 22.638 -2.965 1.00 0.00 O ATOM 0 H1 GLY A 1 67.158 21.767 -0.807 1.00 0.00 H new ATOM 0 H2 GLY A 1 65.860 22.838 -1.037 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.863 21.781 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 66.111 20.042 -1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.586 20.509 -0.950 1.00 0.00 H new ATOM 10 N TRP A 2 64.878 20.567 -3.832 1.00 0.00 N ATOM 11 CA TRP A 2 64.441 20.984 -5.160 1.00 0.00 C ATOM 12 C TRP A 2 63.144 21.784 -5.072 1.00 0.00 C ATOM 13 O TRP A 2 63.136 23.000 -5.269 1.00 0.00 O ATOM 14 CB TRP A 2 64.233 19.755 -6.051 1.00 0.00 C ATOM 15 CG TRP A 2 65.370 18.803 -5.864 1.00 0.00 C ATOM 16 CD1 TRP A 2 65.458 17.885 -4.872 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.576 18.659 -6.667 1.00 0.00 C ATOM 18 NE1 TRP A 2 66.643 17.183 -5.014 1.00 0.00 N ATOM 19 CE2 TRP A 2 67.370 17.620 -6.103 1.00 0.00 C ATOM 20 CE3 TRP A 2 67.061 19.321 -7.823 1.00 0.00 C ATOM 21 CZ2 TRP A 2 68.604 17.249 -6.666 1.00 0.00 C ATOM 22 CZ3 TRP A 2 68.302 18.952 -8.393 1.00 0.00 C ATOM 23 CH2 TRP A 2 69.072 17.917 -7.815 1.00 0.00 C ATOM 0 H TRP A 2 65.088 19.573 -3.746 1.00 0.00 H new ATOM 0 HA TRP A 2 65.213 21.619 -5.595 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.291 19.267 -5.800 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.167 20.058 -7.096 1.00 0.00 H new ATOM 0 HD1 TRP A 2 64.723 17.726 -4.096 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.942 16.434 -4.390 1.00 0.00 H new ATOM 0 HE3 TRP A 2 66.479 20.112 -8.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 69.189 16.458 -6.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 68.663 19.463 -9.273 1.00 0.00 H new ATOM 0 HH2 TRP A 2 70.019 17.638 -8.254 1.00 0.00 H new ATOM 34 N GLY A 3 62.049 21.092 -4.775 1.00 0.00 N ATOM 35 CA GLY A 3 60.753 21.737 -4.663 1.00 0.00 C ATOM 36 C GLY A 3 59.624 20.726 -4.667 1.00 0.00 C ATOM 37 O GLY A 3 58.573 20.950 -4.068 1.00 0.00 O ATOM 0 H GLY A 3 62.037 20.086 -4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.715 22.322 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 3 60.620 22.434 -5.490 1.00 0.00 H new ATOM 41 N SER A 4 59.849 19.604 -5.344 1.00 0.00 N ATOM 42 CA SER A 4 58.842 18.551 -5.421 1.00 0.00 C ATOM 43 C SER A 4 57.488 19.124 -5.827 1.00 0.00 C ATOM 44 O SER A 4 57.368 20.313 -6.120 1.00 0.00 O ATOM 45 CB SER A 4 58.717 17.851 -4.068 1.00 0.00 C ATOM 46 OG SER A 4 58.122 18.741 -3.132 1.00 0.00 O ATOM 0 H SER A 4 60.714 19.401 -5.844 1.00 0.00 H new ATOM 0 HA SER A 4 59.156 17.831 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.111 16.950 -4.166 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.700 17.538 -3.715 1.00 0.00 H new ATOM 0 HG SER A 4 57.866 19.570 -3.587 1.00 0.00 H new ATOM 52 N ILE A 5 56.470 18.263 -5.842 1.00 0.00 N ATOM 53 CA ILE A 5 55.114 18.676 -6.211 1.00 0.00 C ATOM 54 C ILE A 5 54.090 17.882 -5.403 1.00 0.00 C ATOM 55 O ILE A 5 52.997 18.368 -5.116 1.00 0.00 O ATOM 56 CB ILE A 5 54.855 18.437 -7.716 1.00 0.00 C ATOM 57 CG1 ILE A 5 56.047 18.970 -8.525 1.00 0.00 C ATOM 58 CG2 ILE A 5 53.572 19.163 -8.142 1.00 0.00 C ATOM 59 CD1 ILE A 5 55.754 18.875 -10.028 1.00 0.00 C ATOM 0 H ILE A 5 56.558 17.275 -5.603 1.00 0.00 H new ATOM 0 HA ILE A 5 55.017 19.740 -5.997 1.00 0.00 H new ATOM 0 HB ILE A 5 54.737 17.369 -7.902 1.00 0.00 H new ATOM 0 HG12 ILE A 5 56.247 20.006 -8.251 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.943 18.398 -8.285 1.00 0.00 H new ATOM 0 HG21 ILE A 5 53.393 18.992 -9.204 1.00 0.00 H new ATOM 0 HG22 ILE A 5 52.729 18.781 -7.566 1.00 0.00 H new ATOM 0 HG23 ILE A 5 53.681 20.232 -7.960 1.00 0.00 H new ATOM 0 HD11 ILE A 5 56.607 19.256 -10.590 1.00 0.00 H new ATOM 0 HD12 ILE A 5 55.577 17.834 -10.299 1.00 0.00 H new ATOM 0 HD13 ILE A 5 54.870 19.467 -10.265 1.00 0.00 H new ATOM 71 N PHE A 6 54.459 16.659 -5.037 1.00 0.00 N ATOM 72 CA PHE A 6 53.575 15.801 -4.257 1.00 0.00 C ATOM 73 C PHE A 6 54.340 14.588 -3.737 1.00 0.00 C ATOM 74 O PHE A 6 53.852 13.853 -2.878 1.00 0.00 O ATOM 75 CB PHE A 6 52.397 15.336 -5.116 1.00 0.00 C ATOM 76 CG PHE A 6 52.918 14.694 -6.382 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.937 15.423 -7.593 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.388 13.362 -6.355 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.425 14.821 -8.773 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.875 12.761 -7.536 1.00 0.00 C ATOM 81 CZ PHE A 6 53.894 13.489 -8.744 1.00 0.00 C ATOM 0 H PHE A 6 55.361 16.241 -5.267 1.00 0.00 H new ATOM 0 HA PHE A 6 53.196 16.373 -3.410 1.00 0.00 H new ATOM 0 HB2 PHE A 6 51.786 14.625 -4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 6 51.756 16.183 -5.362 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.578 16.441 -7.615 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.375 12.803 -5.431 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.440 15.379 -9.698 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.233 11.742 -7.514 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.267 13.028 -9.647 1.00 0.00 H new ATOM 91 N LYS A 7 55.542 14.389 -4.263 1.00 0.00 N ATOM 92 CA LYS A 7 56.373 13.265 -3.847 1.00 0.00 C ATOM 93 C LYS A 7 56.894 13.485 -2.430 1.00 0.00 C ATOM 94 O LYS A 7 57.292 12.538 -1.750 1.00 0.00 O ATOM 95 CB LYS A 7 57.551 13.106 -4.810 1.00 0.00 C ATOM 96 CG LYS A 7 58.281 11.792 -4.520 1.00 0.00 C ATOM 97 CD LYS A 7 59.374 11.575 -5.569 1.00 0.00 C ATOM 98 CE LYS A 7 60.152 10.300 -5.241 1.00 0.00 C ATOM 99 NZ LYS A 7 59.239 9.126 -5.328 1.00 0.00 N ATOM 0 H LYS A 7 55.962 14.987 -4.975 1.00 0.00 H new ATOM 0 HA LYS A 7 55.768 12.359 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.195 13.116 -5.840 1.00 0.00 H new ATOM 0 HB3 LYS A 7 58.237 13.946 -4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 7 58.719 11.819 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 7 57.576 10.961 -4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 7 58.930 11.497 -6.561 1.00 0.00 H new ATOM 0 HD3 LYS A 7 60.049 12.431 -5.588 1.00 0.00 H new ATOM 0 HE2 LYS A 7 60.984 10.180 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 7 60.579 10.369 -4.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 59.801 8.255 -5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.651 9.079 -4.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 58.627 9.223 -6.163 1.00 0.00 H new ATOM 113 N HIS A 8 56.890 14.742 -1.992 1.00 0.00 N ATOM 114 CA HIS A 8 57.364 15.084 -0.653 1.00 0.00 C ATOM 115 C HIS A 8 56.294 14.778 0.391 1.00 0.00 C ATOM 116 O HIS A 8 55.940 15.637 1.200 1.00 0.00 O ATOM 117 CB HIS A 8 57.726 16.568 -0.592 1.00 0.00 C ATOM 118 CG HIS A 8 58.361 16.875 0.737 1.00 0.00 C ATOM 119 ND1 HIS A 8 57.645 17.424 1.788 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.644 16.714 1.199 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.493 17.573 2.822 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.725 17.156 2.516 1.00 0.00 N ATOM 0 H HIS A 8 56.565 15.537 -2.542 1.00 0.00 H new ATOM 0 HA HIS A 8 58.248 14.483 -0.437 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.411 16.820 -1.401 1.00 0.00 H new ATOM 0 HB3 HIS A 8 56.833 17.177 -0.730 1.00 0.00 H new ATOM 0 HD1 HIS A 8 56.655 17.670 1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.465 16.307 0.628 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.212 17.980 3.782 1.00 0.00 H new ATOM 130 N GLY A 9 55.785 13.551 0.371 1.00 0.00 N ATOM 131 CA GLY A 9 54.764 13.148 1.319 1.00 0.00 C ATOM 132 C GLY A 9 53.426 13.799 1.031 1.00 0.00 C ATOM 133 O GLY A 9 53.078 14.818 1.628 1.00 0.00 O ATOM 0 H GLY A 9 56.064 12.825 -0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.652 12.064 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.084 13.410 2.328 1.00 0.00 H new ATOM 137 N ARG A 10 52.669 13.205 0.113 1.00 0.00 N ATOM 138 CA ARG A 10 51.358 13.735 -0.248 1.00 0.00 C ATOM 139 C ARG A 10 50.567 12.685 -1.021 1.00 0.00 C ATOM 140 O ARG A 10 49.404 12.893 -1.365 1.00 0.00 O ATOM 141 CB ARG A 10 51.523 15.010 -1.092 1.00 0.00 C ATOM 142 CG ARG A 10 50.223 15.824 -1.088 1.00 0.00 C ATOM 143 CD ARG A 10 50.440 17.133 -1.849 1.00 0.00 C ATOM 144 NE ARG A 10 49.236 17.999 -1.700 1.00 0.00 N ATOM 145 CZ ARG A 10 49.076 19.034 -2.480 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.897 19.236 -3.474 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.095 19.867 -2.265 1.00 0.00 N ATOM 0 H ARG A 10 52.939 12.361 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 10 50.811 13.985 0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.339 15.614 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.791 14.745 -2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.420 15.250 -1.551 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.915 16.033 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.321 17.647 -1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.625 16.927 -2.903 1.00 0.00 H new ATOM 0 HE ARG A 10 48.537 17.783 -0.989 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.664 18.585 -3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.771 20.045 -4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.453 19.710 -1.488 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.970 20.676 -2.874 1.00 0.00 H new ATOM 161 N HIS A 11 51.207 11.548 -1.275 1.00 0.00 N ATOM 162 CA HIS A 11 50.558 10.453 -1.994 1.00 0.00 C ATOM 163 C HIS A 11 51.137 9.137 -1.567 1.00 0.00 C ATOM 164 O HIS A 11 52.324 9.037 -1.265 1.00 0.00 O ATOM 165 CB HIS A 11 50.695 10.638 -3.509 1.00 0.00 C ATOM 166 CG HIS A 11 49.753 9.706 -4.224 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.892 8.329 -4.169 1.00 0.00 N ATOM 168 CD2 HIS A 11 48.652 9.942 -5.011 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.900 7.792 -4.903 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.116 8.730 -5.437 1.00 0.00 N ATOM 0 H HIS A 11 52.170 11.359 -0.996 1.00 0.00 H new ATOM 0 HA HIS A 11 49.496 10.462 -1.749 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.475 11.671 -3.780 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.721 10.439 -3.817 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.262 10.918 -5.261 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.756 6.731 -5.043 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.299 8.589 -6.031 1.00 0.00 H new ATOM 178 N ALA A 12 50.235 8.154 -1.512 1.00 0.00 N ATOM 179 CA ALA A 12 50.521 6.788 -1.078 1.00 0.00 C ATOM 180 C ALA A 12 50.744 6.772 0.402 1.00 0.00 C ATOM 181 O ALA A 12 50.248 5.907 1.119 1.00 0.00 O ATOM 182 CB ALA A 12 51.722 6.341 -1.647 1.00 0.00 C ATOM 0 H ALA A 12 49.259 8.292 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 12 49.681 6.160 -1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 12 51.924 5.322 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.639 6.360 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.538 6.993 -1.334 1.00 0.00 H new ATOM 188 N ALA A 13 51.289 7.909 0.883 1.00 0.00 N ATOM 189 CA ALA A 13 51.229 8.109 2.279 1.00 0.00 C ATOM 190 C ALA A 13 49.702 8.149 2.354 1.00 0.00 C ATOM 191 O ALA A 13 49.066 8.297 3.395 1.00 0.00 O ATOM 192 CB ALA A 13 51.863 9.429 2.699 1.00 0.00 C ATOM 0 H ALA A 13 51.742 8.641 0.336 1.00 0.00 H new ATOM 0 HA ALA A 13 51.746 7.390 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.793 9.538 3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.911 9.440 2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.339 10.254 2.216 1.00 0.00 H new ATOM 198 N LYS A 14 49.169 7.921 1.087 1.00 0.00 N ATOM 199 CA LYS A 14 47.739 7.827 0.802 1.00 0.00 C ATOM 200 C LYS A 14 47.364 6.446 0.287 1.00 0.00 C ATOM 201 O LYS A 14 48.164 5.535 0.294 1.00 0.00 O ATOM 202 CB LYS A 14 47.473 8.788 -0.342 1.00 0.00 C ATOM 203 CG LYS A 14 45.957 9.092 -0.542 1.00 0.00 C ATOM 204 CD LYS A 14 45.729 10.571 -0.905 1.00 0.00 C ATOM 205 CE LYS A 14 46.239 10.839 -2.321 1.00 0.00 C ATOM 206 NZ LYS A 14 46.238 12.307 -2.579 1.00 0.00 N ATOM 0 H LYS A 14 49.752 7.802 0.259 1.00 0.00 H new ATOM 0 HA LYS A 14 47.175 8.040 1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.004 9.722 -0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.879 8.369 -1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.557 8.455 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.411 8.850 0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.668 10.812 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.247 11.214 -0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.246 10.439 -2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.607 10.330 -3.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.585 12.490 -3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.270 12.676 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 46.858 12.781 -1.892 1.00 0.00 H new ATOM 220 N HIS A 15 46.127 6.346 -0.212 1.00 0.00 N ATOM 221 CA HIS A 15 45.595 5.115 -0.796 1.00 0.00 C ATOM 222 C HIS A 15 46.131 3.881 -0.094 1.00 0.00 C ATOM 223 O HIS A 15 46.105 2.791 -0.660 1.00 0.00 O ATOM 224 CB HIS A 15 45.970 5.042 -2.281 1.00 0.00 C ATOM 225 CG HIS A 15 45.247 6.116 -3.046 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.917 7.163 -3.661 1.00 0.00 N ATOM 227 CD2 HIS A 15 43.916 6.313 -3.311 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.993 7.936 -4.262 1.00 0.00 C ATOM 229 NE2 HIS A 15 43.758 7.463 -4.080 1.00 0.00 N ATOM 0 H HIS A 15 45.465 7.122 -0.221 1.00 0.00 H new ATOM 0 HA HIS A 15 44.512 5.137 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.047 5.162 -2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 15 45.712 4.062 -2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.113 5.674 -2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.223 8.830 -4.823 1.00 0.00 H new ATOM 0 HE2 HIS A 15 42.885 7.859 -4.429 1.00 0.00 H new ATOM 237 N ILE A 16 46.615 4.069 1.129 1.00 0.00 N ATOM 238 CA ILE A 16 47.171 2.992 1.911 1.00 0.00 C ATOM 239 C ILE A 16 47.814 3.550 3.129 1.00 0.00 C ATOM 240 O ILE A 16 47.677 3.040 4.236 1.00 0.00 O ATOM 241 CB ILE A 16 48.167 2.110 1.091 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.953 1.169 2.035 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.165 3.002 0.305 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.745 0.105 1.235 1.00 0.00 C ATOM 0 H ILE A 16 46.629 4.975 1.598 1.00 0.00 H new ATOM 0 HA ILE A 16 46.357 2.329 2.205 1.00 0.00 H new ATOM 0 HB ILE A 16 47.590 1.513 0.385 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.640 1.754 2.646 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.262 0.674 2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.851 2.370 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.615 3.645 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.731 3.618 1.004 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.287 -0.541 1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.053 -0.495 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.453 0.601 0.571 1.00 0.00 H new ATOM 256 N GLY A 17 48.415 4.658 2.927 1.00 0.00 N ATOM 257 CA GLY A 17 48.976 5.388 4.019 1.00 0.00 C ATOM 258 C GLY A 17 47.830 6.180 4.591 1.00 0.00 C ATOM 259 O GLY A 17 47.913 6.741 5.683 1.00 0.00 O ATOM 0 H GLY A 17 48.537 5.091 2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.402 4.717 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.780 6.043 3.684 1.00 0.00 H new ATOM 263 N HIS A 18 46.712 6.185 3.821 1.00 0.00 N ATOM 264 CA HIS A 18 45.492 6.878 4.250 1.00 0.00 C ATOM 265 C HIS A 18 44.549 5.894 4.945 1.00 0.00 C ATOM 266 O HIS A 18 43.828 6.280 5.865 1.00 0.00 O ATOM 267 CB HIS A 18 44.769 7.528 3.036 1.00 0.00 C ATOM 268 CG HIS A 18 45.076 9.010 2.957 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.229 9.903 2.319 1.00 0.00 N ATOM 270 CD2 HIS A 18 46.126 9.760 3.427 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.778 11.126 2.421 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.936 11.096 3.086 1.00 0.00 N ATOM 0 H HIS A 18 46.640 5.722 2.915 1.00 0.00 H new ATOM 0 HA HIS A 18 45.774 7.666 4.949 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.083 7.037 2.115 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.693 7.379 3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.970 9.372 3.977 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.336 12.024 2.015 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.549 11.883 3.298 1.00 0.00 H new ATOM 280 N ALA A 19 44.528 4.626 4.505 1.00 0.00 N ATOM 281 CA ALA A 19 43.613 3.656 5.138 1.00 0.00 C ATOM 282 C ALA A 19 44.131 2.226 5.073 1.00 0.00 C ATOM 283 O ALA A 19 43.351 1.277 5.152 1.00 0.00 O ATOM 284 CB ALA A 19 42.252 3.737 4.469 1.00 0.00 C ATOM 0 H ALA A 19 45.105 4.257 3.749 1.00 0.00 H new ATOM 0 HA ALA A 19 43.539 3.921 6.193 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.574 3.021 4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.850 4.744 4.582 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.353 3.504 3.409 1.00 0.00 H new ATOM 290 N ALA A 20 45.436 2.067 4.941 1.00 0.00 N ATOM 291 CA ALA A 20 46.022 0.731 4.885 1.00 0.00 C ATOM 292 C ALA A 20 45.400 -0.100 3.763 1.00 0.00 C ATOM 293 O ALA A 20 45.772 -1.257 3.569 1.00 0.00 O ATOM 294 CB ALA A 20 45.813 0.029 6.218 1.00 0.00 C ATOM 0 H ALA A 20 46.106 2.833 4.871 1.00 0.00 H new ATOM 0 HA ALA A 20 47.088 0.833 4.681 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.250 -0.969 6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.293 0.603 7.011 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.746 -0.051 6.424 1.00 0.00 H new ATOM 300 N VAL A 21 44.446 0.485 3.030 1.00 0.00 N ATOM 301 CA VAL A 21 43.776 -0.225 1.940 1.00 0.00 C ATOM 302 C VAL A 21 43.280 0.752 0.875 1.00 0.00 C ATOM 303 O VAL A 21 43.153 0.382 -0.291 1.00 0.00 O ATOM 304 CB VAL A 21 42.553 -1.021 2.453 1.00 0.00 C ATOM 305 CG1 VAL A 21 41.942 -1.820 1.294 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.983 -1.988 3.564 1.00 0.00 C ATOM 0 H VAL A 21 44.124 1.442 3.172 1.00 0.00 H new ATOM 0 HA VAL A 21 44.512 -0.908 1.515 1.00 0.00 H new ATOM 0 HB VAL A 21 41.816 -0.324 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.080 -2.382 1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 21 41.626 -1.135 0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 42.685 -2.511 0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.115 -2.544 3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.725 -2.684 3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.415 -1.424 4.390 1.00 0.00 H new ATOM 316 N ASN A 22 42.991 1.993 1.276 1.00 0.00 N ATOM 317 CA ASN A 22 42.496 2.990 0.324 1.00 0.00 C ATOM 318 C ASN A 22 42.143 4.311 1.023 1.00 0.00 C ATOM 319 O ASN A 22 42.955 5.235 1.079 1.00 0.00 O ATOM 320 CB ASN A 22 41.250 2.443 -0.406 1.00 0.00 C ATOM 321 CG ASN A 22 40.408 1.612 0.565 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.568 1.769 1.851 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 39.595 0.811 0.150 1.00 0.00 N flip ATOM 0 H ASN A 22 43.089 2.327 2.235 1.00 0.00 H new ATOM 0 HA ASN A 22 43.291 3.189 -0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.658 3.268 -0.803 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.553 1.831 -1.255 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.468 0.687 -0.854 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.039 0.263 0.806 1.00 0.00 H new ATOM 330 N HIS A 23 40.913 4.391 1.537 1.00 0.00 N ATOM 331 CA HIS A 23 40.426 5.601 2.212 1.00 0.00 C ATOM 332 C HIS A 23 39.463 5.234 3.335 1.00 0.00 C ATOM 333 O HIS A 23 38.475 4.534 3.116 1.00 0.00 O ATOM 334 CB HIS A 23 39.697 6.497 1.207 1.00 0.00 C ATOM 335 CG HIS A 23 40.680 7.057 0.216 1.00 0.00 C ATOM 336 ND1 HIS A 23 41.843 7.768 0.378 1.00 0.00 N flip ATOM 337 CD2 HIS A 23 40.506 6.920 -1.153 1.00 0.00 C flip ATOM 338 CE1 HIS A 23 42.381 8.071 -0.870 1.00 0.00 C flip ATOM 339 NE2 HIS A 23 41.537 7.537 -1.756 1.00 0.00 N flip ATOM 0 H HIS A 23 40.233 3.631 1.499 1.00 0.00 H new ATOM 0 HA HIS A 23 41.282 6.130 2.630 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.928 5.925 0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.191 7.309 1.730 1.00 0.00 H new ATOM 0 HD1 HIS A 23 42.250 8.033 1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.691 6.410 -1.645 1.00 0.00 H new ATOM 0 HE1 HIS A 23 43.287 8.621 -1.077 1.00 0.00 H new ATOM 347 N TYR A 24 39.749 5.726 4.536 1.00 0.00 N ATOM 348 CA TYR A 24 38.892 5.457 5.679 1.00 0.00 C ATOM 349 C TYR A 24 37.616 6.273 5.554 1.00 0.00 C ATOM 350 O TYR A 24 36.702 6.157 6.371 1.00 0.00 O ATOM 351 CB TYR A 24 39.614 5.818 6.978 1.00 0.00 C ATOM 352 CG TYR A 24 38.749 5.437 8.158 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.942 6.409 8.790 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.748 4.105 8.628 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.135 6.049 9.891 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.940 3.745 9.730 1.00 0.00 C ATOM 357 CZ TYR A 24 37.134 4.718 10.361 1.00 0.00 C ATOM 358 OH TYR A 24 36.425 4.389 11.499 1.00 0.00 O ATOM 0 H TYR A 24 40.561 6.308 4.740 1.00 0.00 H new ATOM 0 HA TYR A 24 38.646 4.395 5.700 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.570 5.298 7.032 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.830 6.886 7.002 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.942 7.428 8.431 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.365 3.362 8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.518 6.792 10.374 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.939 2.727 10.089 1.00 0.00 H new ATOM 0 HH TYR A 24 36.529 3.432 11.684 1.00 0.00 H new ATOM 368 N LEU A 25 37.567 7.103 4.514 1.00 0.00 N ATOM 369 CA LEU A 25 36.398 7.946 4.272 1.00 0.00 C ATOM 370 C LEU A 25 35.270 7.129 3.648 1.00 0.00 C ATOM 371 O LEU A 25 34.118 7.216 4.073 1.00 0.00 O ATOM 372 CB LEU A 25 36.774 9.109 3.345 1.00 0.00 C ATOM 373 CG LEU A 25 38.128 9.698 3.761 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.415 10.944 2.920 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.100 10.080 5.249 1.00 0.00 C ATOM 0 H LEU A 25 38.317 7.210 3.830 1.00 0.00 H new ATOM 0 HA LEU A 25 36.054 8.345 5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.822 8.761 2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.005 9.880 3.386 1.00 0.00 H new ATOM 0 HG LEU A 25 38.909 8.955 3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.376 11.366 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.443 10.672 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 25 37.630 11.682 3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.065 10.497 5.536 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.319 10.821 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.896 9.193 5.849 1.00 0.00 H new TER 387 LEU A 25