USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 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 14 LYS NZ :NH3+ -166:sc= -2.79! (180deg=-0.763) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -3.27! K(o=-6.2!,f=-3.1) USER MOD Set 1.3: A 22 ASN : amide:sc= -0.117 K(o=-6.2,f=-3.1) USER MOD Set 2.1: A 7 LYS NZ :NH3+ -159:sc= 0.113 (180deg=-0.709) USER MOD Set 2.2: A 11 HIS : no HE2:sc= -0.553 K(o=-0.44,f=-6.2!) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.11 (180deg=0) USER MOD Single : A 4 SER OG : rot 17:sc= 0.963 USER MOD Single : A 8 HIS : no HD1:sc= -0.617 X(o=-0.62,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -2.45 X(o=-2.5,f=-2.7) USER MOD Single : A 23 HIS : no HD1:sc= -0.637 X(o=-0.64,f=-1.1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 68.385 18.665 -5.259 1.00 0.00 N ATOM 2 CA GLY A 1 67.684 18.526 -6.522 1.00 0.00 C ATOM 3 C GLY A 1 66.383 17.763 -6.368 1.00 0.00 C ATOM 4 O GLY A 1 66.337 16.550 -6.567 1.00 0.00 O ATOM 0 H1 GLY A 1 68.456 19.672 -5.010 1.00 0.00 H new ATOM 0 H2 GLY A 1 67.862 18.161 -4.515 1.00 0.00 H new ATOM 0 H3 GLY A 1 69.340 18.262 -5.346 1.00 0.00 H new ATOM 0 HA2 GLY A 1 67.478 19.514 -6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.324 18.010 -7.237 1.00 0.00 H new ATOM 10 N TRP A 2 65.319 18.482 -6.013 1.00 0.00 N ATOM 11 CA TRP A 2 64.006 17.864 -5.832 1.00 0.00 C ATOM 12 C TRP A 2 62.903 18.905 -5.992 1.00 0.00 C ATOM 13 O TRP A 2 62.041 18.782 -6.862 1.00 0.00 O ATOM 14 CB TRP A 2 63.911 17.230 -4.442 1.00 0.00 C ATOM 15 CG TRP A 2 64.924 16.137 -4.319 1.00 0.00 C ATOM 16 CD1 TRP A 2 64.894 14.967 -5.000 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.110 16.090 -3.474 1.00 0.00 C ATOM 18 NE1 TRP A 2 65.987 14.202 -4.631 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.769 14.847 -3.693 1.00 0.00 C ATOM 20 CE3 TRP A 2 66.679 16.997 -2.544 1.00 0.00 C ATOM 21 CZ2 TRP A 2 67.954 14.513 -3.013 1.00 0.00 C ATOM 22 CZ3 TRP A 2 67.871 16.665 -1.857 1.00 0.00 C ATOM 23 CH2 TRP A 2 68.506 15.425 -2.091 1.00 0.00 C ATOM 0 H TRP A 2 65.340 19.488 -5.846 1.00 0.00 H new ATOM 0 HA TRP A 2 63.880 17.092 -6.591 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.081 17.985 -3.674 1.00 0.00 H new ATOM 0 HB3 TRP A 2 62.909 16.831 -4.281 1.00 0.00 H new ATOM 0 HD1 TRP A 2 64.139 14.677 -5.716 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.190 13.275 -5.006 1.00 0.00 H new ATOM 0 HE3 TRP A 2 66.200 17.947 -2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 68.437 13.565 -3.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 68.297 17.363 -1.151 1.00 0.00 H new ATOM 0 HH2 TRP A 2 69.415 15.176 -1.563 1.00 0.00 H new ATOM 34 N GLY A 3 62.937 19.930 -5.147 1.00 0.00 N ATOM 35 CA GLY A 3 61.940 20.983 -5.203 1.00 0.00 C ATOM 36 C GLY A 3 60.551 20.469 -4.883 1.00 0.00 C ATOM 37 O GLY A 3 59.554 21.145 -5.137 1.00 0.00 O ATOM 0 H GLY A 3 63.642 20.050 -4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.206 21.771 -4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.941 21.430 -6.197 1.00 0.00 H new ATOM 41 N SER A 4 60.485 19.266 -4.321 1.00 0.00 N ATOM 42 CA SER A 4 59.203 18.668 -3.967 1.00 0.00 C ATOM 43 C SER A 4 58.391 19.619 -3.093 1.00 0.00 C ATOM 44 O SER A 4 58.732 19.856 -1.935 1.00 0.00 O ATOM 45 CB SER A 4 59.427 17.353 -3.221 1.00 0.00 C ATOM 46 OG SER A 4 59.911 17.632 -1.914 1.00 0.00 O ATOM 0 H SER A 4 61.298 18.690 -4.102 1.00 0.00 H new ATOM 0 HA SER A 4 58.649 18.474 -4.885 1.00 0.00 H new ATOM 0 HB2 SER A 4 58.495 16.790 -3.164 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.142 16.732 -3.761 1.00 0.00 H new ATOM 0 HG SER A 4 59.741 18.572 -1.696 1.00 0.00 H new ATOM 52 N ILE A 5 57.316 20.162 -3.657 1.00 0.00 N ATOM 53 CA ILE A 5 56.462 21.086 -2.918 1.00 0.00 C ATOM 54 C ILE A 5 55.640 20.333 -1.874 1.00 0.00 C ATOM 55 O ILE A 5 55.474 20.797 -0.746 1.00 0.00 O ATOM 56 CB ILE A 5 55.501 21.830 -3.872 1.00 0.00 C ATOM 57 CG1 ILE A 5 56.282 22.297 -5.108 1.00 0.00 C ATOM 58 CG2 ILE A 5 54.890 23.043 -3.156 1.00 0.00 C ATOM 59 CD1 ILE A 5 55.367 23.111 -6.030 1.00 0.00 C ATOM 0 H ILE A 5 57.017 19.980 -4.615 1.00 0.00 H new ATOM 0 HA ILE A 5 57.108 21.811 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 5 54.698 21.159 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.135 22.902 -4.802 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.679 21.435 -5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 5 54.213 23.563 -3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 5 54.337 22.707 -2.279 1.00 0.00 H new ATOM 0 HG23 ILE A 5 55.685 23.721 -2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 5 55.930 23.438 -6.904 1.00 0.00 H new ATOM 0 HD12 ILE A 5 54.528 22.492 -6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 5 54.992 23.982 -5.493 1.00 0.00 H new ATOM 71 N PHE A 6 55.133 19.165 -2.260 1.00 0.00 N ATOM 72 CA PHE A 6 54.332 18.341 -1.356 1.00 0.00 C ATOM 73 C PHE A 6 54.329 16.892 -1.831 1.00 0.00 C ATOM 74 O PHE A 6 53.907 15.991 -1.107 1.00 0.00 O ATOM 75 CB PHE A 6 52.892 18.863 -1.295 1.00 0.00 C ATOM 76 CG PHE A 6 52.857 20.189 -0.561 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.164 20.237 0.818 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.515 21.379 -1.247 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.131 21.468 1.508 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.482 22.609 -0.555 1.00 0.00 C ATOM 81 CZ PHE A 6 52.789 22.654 0.822 1.00 0.00 C ATOM 0 H PHE A 6 55.262 18.768 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 6 54.772 18.393 -0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.497 18.985 -2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.254 18.139 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.424 19.331 1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 6 52.279 21.346 -2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.367 21.503 2.561 1.00 0.00 H new ATOM 0 HE2 PHE A 6 52.222 23.516 -1.080 1.00 0.00 H new ATOM 0 HZ PHE A 6 52.762 23.595 1.351 1.00 0.00 H new ATOM 91 N LYS A 7 54.807 16.675 -3.053 1.00 0.00 N ATOM 92 CA LYS A 7 54.858 15.331 -3.617 1.00 0.00 C ATOM 93 C LYS A 7 55.542 14.372 -2.647 1.00 0.00 C ATOM 94 O LYS A 7 55.356 13.158 -2.722 1.00 0.00 O ATOM 95 CB LYS A 7 55.622 15.352 -4.942 1.00 0.00 C ATOM 96 CG LYS A 7 55.531 13.979 -5.611 1.00 0.00 C ATOM 97 CD LYS A 7 56.173 14.044 -6.998 1.00 0.00 C ATOM 98 CE LYS A 7 56.138 12.657 -7.642 1.00 0.00 C ATOM 99 NZ LYS A 7 56.895 11.695 -6.792 1.00 0.00 N ATOM 0 H LYS A 7 55.162 17.407 -3.668 1.00 0.00 H new ATOM 0 HA LYS A 7 53.838 14.988 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.208 16.116 -5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 7 56.666 15.614 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.035 13.231 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.489 13.672 -5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.641 14.761 -7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.202 14.394 -6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.107 12.324 -7.757 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.573 12.697 -8.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.179 10.875 -7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 57.743 12.161 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.292 11.377 -6.006 1.00 0.00 H new ATOM 113 N HIS A 8 56.334 14.930 -1.737 1.00 0.00 N ATOM 114 CA HIS A 8 57.043 14.119 -0.753 1.00 0.00 C ATOM 115 C HIS A 8 56.075 13.582 0.297 1.00 0.00 C ATOM 116 O HIS A 8 56.493 13.037 1.318 1.00 0.00 O ATOM 117 CB HIS A 8 58.126 14.959 -0.072 1.00 0.00 C ATOM 118 CG HIS A 8 58.992 14.071 0.780 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.971 14.128 2.164 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.910 13.102 0.457 1.00 0.00 C ATOM 121 CE1 HIS A 8 59.850 13.218 2.620 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.450 12.565 1.621 1.00 0.00 N ATOM 0 H HIS A 8 56.501 15.933 -1.660 1.00 0.00 H new ATOM 0 HA HIS A 8 57.505 13.276 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.734 15.465 -0.822 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.667 15.734 0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 8 60.172 12.803 -0.547 1.00 0.00 H new ATOM 0 HE1 HIS A 8 60.047 13.037 3.666 1.00 0.00 H new ATOM 0 HE2 HIS A 8 61.153 11.830 1.696 1.00 0.00 H new ATOM 130 N GLY A 9 54.780 13.738 0.038 1.00 0.00 N ATOM 131 CA GLY A 9 53.768 13.265 0.965 1.00 0.00 C ATOM 132 C GLY A 9 52.364 13.539 0.463 1.00 0.00 C ATOM 133 O GLY A 9 51.430 13.687 1.252 1.00 0.00 O ATOM 0 H GLY A 9 54.413 14.186 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.894 12.194 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.908 13.748 1.932 1.00 0.00 H new ATOM 137 N ARG A 10 52.213 13.604 -0.861 1.00 0.00 N ATOM 138 CA ARG A 10 50.907 13.859 -1.483 1.00 0.00 C ATOM 139 C ARG A 10 50.334 12.561 -2.038 1.00 0.00 C ATOM 140 O ARG A 10 49.226 12.534 -2.574 1.00 0.00 O ATOM 141 CB ARG A 10 51.067 14.897 -2.614 1.00 0.00 C ATOM 142 CG ARG A 10 49.707 15.571 -2.943 1.00 0.00 C ATOM 143 CD ARG A 10 49.527 16.857 -2.112 1.00 0.00 C ATOM 144 NE ARG A 10 50.135 16.674 -0.762 1.00 0.00 N ATOM 145 CZ ARG A 10 49.787 17.454 0.227 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.553 17.867 0.328 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.672 17.820 1.113 1.00 0.00 N ATOM 0 H ARG A 10 52.977 13.484 -1.526 1.00 0.00 H new ATOM 0 HA ARG A 10 50.220 14.252 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.791 15.656 -2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.462 14.411 -3.506 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.660 15.808 -4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.891 14.879 -2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.996 17.699 -2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.467 17.093 -2.015 1.00 0.00 H new ATOM 0 HE ARG A 10 50.824 15.938 -0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.861 17.581 -0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.281 18.476 1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.636 17.497 1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.400 18.429 1.885 1.00 0.00 H new ATOM 161 N HIS A 11 51.095 11.482 -1.894 1.00 0.00 N ATOM 162 CA HIS A 11 50.658 10.174 -2.371 1.00 0.00 C ATOM 163 C HIS A 11 51.284 9.084 -1.555 1.00 0.00 C ATOM 164 O HIS A 11 52.409 9.216 -1.078 1.00 0.00 O ATOM 165 CB HIS A 11 50.992 9.994 -3.852 1.00 0.00 C ATOM 166 CG HIS A 11 52.450 10.284 -4.077 1.00 0.00 C ATOM 167 ND1 HIS A 11 53.449 9.432 -3.634 1.00 0.00 N ATOM 168 CD2 HIS A 11 53.094 11.326 -4.697 1.00 0.00 C ATOM 169 CE1 HIS A 11 54.629 9.971 -3.990 1.00 0.00 C ATOM 170 NE2 HIS A 11 54.470 11.127 -4.641 1.00 0.00 N ATOM 0 H HIS A 11 52.014 11.486 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 11 49.575 10.115 -2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.760 8.977 -4.167 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.380 10.662 -4.457 1.00 0.00 H new ATOM 0 HD1 HIS A 11 53.314 8.556 -3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.606 12.172 -5.158 1.00 0.00 H new ATOM 0 HE1 HIS A 11 55.588 9.524 -3.776 1.00 0.00 H new ATOM 178 N ALA A 12 50.487 8.029 -1.389 1.00 0.00 N ATOM 179 CA ALA A 12 50.825 6.847 -0.604 1.00 0.00 C ATOM 180 C ALA A 12 50.824 7.186 0.855 1.00 0.00 C ATOM 181 O ALA A 12 50.309 6.444 1.685 1.00 0.00 O ATOM 182 CB ALA A 12 52.132 6.434 -0.896 1.00 0.00 C ATOM 0 H ALA A 12 49.560 7.974 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 12 50.095 6.073 -0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.375 5.551 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.209 6.194 -1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.830 7.236 -0.654 1.00 0.00 H new ATOM 188 N ALA A 13 51.188 8.458 1.127 1.00 0.00 N ATOM 189 CA ALA A 13 50.901 8.939 2.424 1.00 0.00 C ATOM 190 C ALA A 13 49.384 8.803 2.296 1.00 0.00 C ATOM 191 O ALA A 13 48.588 9.086 3.191 1.00 0.00 O ATOM 192 CB ALA A 13 51.339 10.387 2.609 1.00 0.00 C ATOM 0 H ALA A 13 51.650 9.106 0.489 1.00 0.00 H new ATOM 0 HA ALA A 13 51.381 8.441 3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.098 10.714 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.414 10.465 2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.818 11.019 1.890 1.00 0.00 H new ATOM 198 N LYS A 14 49.070 8.255 1.054 1.00 0.00 N ATOM 199 CA LYS A 14 47.715 7.929 0.619 1.00 0.00 C ATOM 200 C LYS A 14 47.546 6.433 0.389 1.00 0.00 C ATOM 201 O LYS A 14 48.408 5.651 0.723 1.00 0.00 O ATOM 202 CB LYS A 14 47.548 8.587 -0.734 1.00 0.00 C ATOM 203 CG LYS A 14 46.062 8.670 -1.191 1.00 0.00 C ATOM 204 CD LYS A 14 45.787 10.015 -1.880 1.00 0.00 C ATOM 205 CE LYS A 14 44.309 10.097 -2.268 1.00 0.00 C ATOM 206 NZ LYS A 14 43.960 8.942 -3.143 1.00 0.00 N ATOM 0 H LYS A 14 49.779 8.041 0.353 1.00 0.00 H new ATOM 0 HA LYS A 14 47.000 8.257 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.968 9.592 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.120 8.030 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.839 7.851 -1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.403 8.554 -0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.045 10.837 -1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.413 10.116 -2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.686 10.090 -1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.110 11.034 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.040 9.116 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.691 8.827 -3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.905 8.076 -2.570 1.00 0.00 H new ATOM 220 N HIS A 15 46.419 6.074 -0.242 1.00 0.00 N ATOM 221 CA HIS A 15 46.101 4.684 -0.590 1.00 0.00 C ATOM 222 C HIS A 15 46.620 3.707 0.449 1.00 0.00 C ATOM 223 O HIS A 15 46.764 2.518 0.172 1.00 0.00 O ATOM 224 CB HIS A 15 46.710 4.343 -1.951 1.00 0.00 C ATOM 225 CG HIS A 15 46.266 5.358 -2.968 1.00 0.00 C ATOM 226 ND1 HIS A 15 44.931 5.551 -3.285 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.969 6.244 -3.747 1.00 0.00 C ATOM 228 CE1 HIS A 15 44.872 6.519 -4.218 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.086 6.977 -4.535 1.00 0.00 N ATOM 0 H HIS A 15 45.702 6.741 -0.525 1.00 0.00 H new ATOM 0 HA HIS A 15 45.015 4.593 -0.626 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.798 4.333 -1.882 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.401 3.344 -2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.043 6.355 -3.748 1.00 0.00 H new ATOM 0 HE1 HIS A 15 43.954 6.882 -4.657 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.316 7.707 -5.209 1.00 0.00 H new ATOM 237 N ILE A 16 46.894 4.223 1.637 1.00 0.00 N ATOM 238 CA ILE A 16 47.397 3.428 2.723 1.00 0.00 C ATOM 239 C ILE A 16 47.731 4.312 3.866 1.00 0.00 C ATOM 240 O ILE A 16 47.318 4.097 5.005 1.00 0.00 O ATOM 241 CB ILE A 16 48.610 2.529 2.314 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.341 1.994 3.581 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.619 3.325 1.437 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.031 0.651 3.288 1.00 0.00 C ATOM 0 H ILE A 16 46.770 5.209 1.866 1.00 0.00 H new ATOM 0 HA ILE A 16 46.611 2.734 3.021 1.00 0.00 H new ATOM 0 HB ILE A 16 48.223 1.690 1.736 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.080 2.722 3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.626 1.871 4.394 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.454 2.679 1.165 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.120 3.673 0.533 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.992 4.182 1.998 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.535 0.297 4.187 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.285 -0.081 2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.762 0.784 2.491 1.00 0.00 H new ATOM 256 N GLY A 17 48.382 5.350 3.521 1.00 0.00 N ATOM 257 CA GLY A 17 48.684 6.365 4.480 1.00 0.00 C ATOM 258 C GLY A 17 47.389 7.094 4.718 1.00 0.00 C ATOM 259 O GLY A 17 47.236 7.840 5.686 1.00 0.00 O ATOM 0 H GLY A 17 48.724 5.532 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.065 5.930 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.452 7.042 4.106 1.00 0.00 H new ATOM 263 N HIS A 18 46.420 6.830 3.810 1.00 0.00 N ATOM 264 CA HIS A 18 45.088 7.429 3.920 1.00 0.00 C ATOM 265 C HIS A 18 44.162 6.496 4.709 1.00 0.00 C ATOM 266 O HIS A 18 43.397 6.960 5.555 1.00 0.00 O ATOM 267 CB HIS A 18 44.493 7.696 2.508 1.00 0.00 C ATOM 268 CG HIS A 18 44.646 9.153 2.125 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.810 9.763 1.203 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.528 10.125 2.532 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.201 11.045 1.087 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.244 11.319 1.875 1.00 0.00 N ATOM 0 H HIS A 18 46.542 6.213 3.007 1.00 0.00 H new ATOM 0 HA HIS A 18 45.175 8.380 4.446 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.995 7.068 1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.438 7.421 2.495 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.321 9.984 3.252 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.729 11.765 0.436 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.728 12.211 1.974 1.00 0.00 H new ATOM 280 N ALA A 19 44.216 5.188 4.428 1.00 0.00 N ATOM 281 CA ALA A 19 43.335 4.257 5.142 1.00 0.00 C ATOM 282 C ALA A 19 43.683 2.801 4.858 1.00 0.00 C ATOM 283 O ALA A 19 42.787 1.983 4.657 1.00 0.00 O ATOM 284 CB ALA A 19 41.894 4.499 4.716 1.00 0.00 C ATOM 0 H ALA A 19 44.835 4.762 3.738 1.00 0.00 H new ATOM 0 HA ALA A 19 43.467 4.438 6.209 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.237 3.808 5.245 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.611 5.524 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.800 4.338 3.642 1.00 0.00 H new ATOM 290 N ALA A 20 44.964 2.478 4.826 1.00 0.00 N ATOM 291 CA ALA A 20 45.377 1.106 4.550 1.00 0.00 C ATOM 292 C ALA A 20 45.044 0.726 3.103 1.00 0.00 C ATOM 293 O ALA A 20 45.591 -0.240 2.572 1.00 0.00 O ATOM 294 CB ALA A 20 44.699 0.144 5.529 1.00 0.00 C ATOM 0 H ALA A 20 45.729 3.133 4.985 1.00 0.00 H new ATOM 0 HA ALA A 20 46.456 1.033 4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.015 -0.877 5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.982 0.404 6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.617 0.219 5.422 1.00 0.00 H new ATOM 300 N VAL A 21 44.145 1.489 2.464 1.00 0.00 N ATOM 301 CA VAL A 21 43.755 1.214 1.080 1.00 0.00 C ATOM 302 C VAL A 21 43.399 2.511 0.355 1.00 0.00 C ATOM 303 O VAL A 21 43.648 2.638 -0.842 1.00 0.00 O ATOM 304 CB VAL A 21 42.530 0.279 1.026 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.300 -0.178 -0.416 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.774 -0.945 1.912 1.00 0.00 C ATOM 0 H VAL A 21 43.679 2.294 2.882 1.00 0.00 H new ATOM 0 HA VAL A 21 44.604 0.734 0.594 1.00 0.00 H new ATOM 0 HB VAL A 21 41.652 0.816 1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.434 -0.839 -0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.121 0.691 -1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.180 -0.712 -0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.906 -1.603 1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.653 -1.482 1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.937 -0.623 2.941 1.00 0.00 H new ATOM 316 N ASN A 22 42.817 3.459 1.100 1.00 0.00 N ATOM 317 CA ASN A 22 42.405 4.768 0.561 1.00 0.00 C ATOM 318 C ASN A 22 41.272 5.331 1.423 1.00 0.00 C ATOM 319 O ASN A 22 41.267 6.513 1.767 1.00 0.00 O ATOM 320 CB ASN A 22 41.951 4.652 -0.919 1.00 0.00 C ATOM 321 CG ASN A 22 41.039 5.822 -1.315 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.510 6.859 -1.739 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.745 5.696 -1.192 1.00 0.00 N ATOM 0 H ASN A 22 42.617 3.344 2.094 1.00 0.00 H new ATOM 0 HA ASN A 22 43.260 5.443 0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.825 4.633 -1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.423 3.710 -1.067 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.130 6.468 -1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.349 4.826 -0.836 1.00 0.00 H new ATOM 330 N HIS A 23 40.315 4.472 1.764 1.00 0.00 N ATOM 331 CA HIS A 23 39.178 4.884 2.581 1.00 0.00 C ATOM 332 C HIS A 23 38.508 3.665 3.208 1.00 0.00 C ATOM 333 O HIS A 23 37.283 3.542 3.197 1.00 0.00 O ATOM 334 CB HIS A 23 38.165 5.641 1.720 1.00 0.00 C ATOM 335 CG HIS A 23 37.088 6.218 2.597 1.00 0.00 C ATOM 336 ND1 HIS A 23 35.776 5.775 2.544 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.114 7.203 3.553 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.072 6.486 3.443 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.839 7.371 4.085 1.00 0.00 N ATOM 0 H HIS A 23 40.304 3.490 1.488 1.00 0.00 H new ATOM 0 HA HIS A 23 39.538 5.538 3.375 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.665 6.438 1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.726 4.969 0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 23 37.990 7.762 3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.015 6.357 3.624 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.552 8.029 4.810 1.00 0.00 H new ATOM 347 N TYR A 24 39.322 2.765 3.750 1.00 0.00 N ATOM 348 CA TYR A 24 38.803 1.555 4.375 1.00 0.00 C ATOM 349 C TYR A 24 38.008 1.894 5.632 1.00 0.00 C ATOM 350 O TYR A 24 37.208 1.087 6.106 1.00 0.00 O ATOM 351 CB TYR A 24 39.958 0.619 4.736 1.00 0.00 C ATOM 352 CG TYR A 24 39.403 -0.685 5.264 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.947 -1.671 4.363 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.340 -0.918 6.656 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.428 -2.889 4.852 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.821 -2.136 7.145 1.00 0.00 C ATOM 357 CZ TYR A 24 38.365 -3.121 6.243 1.00 0.00 C ATOM 358 OH TYR A 24 37.871 -4.318 6.721 1.00 0.00 O ATOM 0 H TYR A 24 40.338 2.850 3.769 1.00 0.00 H new ATOM 0 HA TYR A 24 38.140 1.060 3.666 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.578 0.434 3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.597 1.085 5.486 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.995 -1.493 3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.689 -0.164 7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.079 -3.643 4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.773 -2.314 8.209 1.00 0.00 H new ATOM 0 HH TYR A 24 37.898 -4.315 7.701 1.00 0.00 H new ATOM 368 N LEU A 25 38.232 3.089 6.168 1.00 0.00 N ATOM 369 CA LEU A 25 37.527 3.517 7.371 1.00 0.00 C ATOM 370 C LEU A 25 37.759 5.005 7.620 1.00 0.00 C ATOM 371 O LEU A 25 38.869 5.423 7.949 1.00 0.00 O ATOM 372 CB LEU A 25 38.016 2.693 8.573 1.00 0.00 C ATOM 373 CG LEU A 25 37.379 3.191 9.884 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.843 3.192 9.773 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.810 2.259 11.023 1.00 0.00 C ATOM 0 H LEU A 25 38.890 3.773 5.793 1.00 0.00 H new ATOM 0 HA LEU A 25 36.458 3.354 7.236 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.769 1.642 8.422 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.102 2.758 8.645 1.00 0.00 H new ATOM 0 HG LEU A 25 37.711 4.210 10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.411 3.547 10.709 1.00 0.00 H new ATOM 0 HD12 LEU A 25 35.537 3.850 8.960 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.492 2.180 9.572 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.367 2.599 11.959 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.474 1.244 10.810 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.896 2.270 11.111 1.00 0.00 H new TER 387 LEU A 25