USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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 HE2:sc= -0.829 K(o=-3.8,f=-6.5) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -0.343 K(o=-3.8,f=-6) USER MOD Set 1.3: A 22 ASN : amide:sc= -2.59! C(o=-3.8!,f=-5.1!) USER MOD Set 2.1: A 4 SER OG : rot 65:sc= -1.93! USER MOD Set 2.2: A 8 HIS : no HD1:sc= -1.64! C(o=-3.6!,f=-6.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0576 (180deg=-0.528) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -2.2 X(o=-2.2,f=-2.4) USER MOD Single : A 23 HIS : no HD1:sc= -2.98! C(o=-3!,f=-2.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.590 10.945 0.047 1.00 0.00 N ATOM 2 CA GLY A 1 67.318 11.887 -0.784 1.00 0.00 C ATOM 3 C GLY A 1 66.886 13.318 -0.531 1.00 0.00 C ATOM 4 O GLY A 1 66.922 13.796 0.603 1.00 0.00 O ATOM 0 H1 GLY A 1 66.915 9.979 -0.157 1.00 0.00 H new ATOM 0 H2 GLY A 1 66.760 11.163 1.050 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.572 11.018 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 1 68.386 11.791 -0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 67.161 11.641 -1.834 1.00 0.00 H new ATOM 10 N TRP A 2 66.473 14.004 -1.593 1.00 0.00 N ATOM 11 CA TRP A 2 66.034 15.389 -1.472 1.00 0.00 C ATOM 12 C TRP A 2 64.749 15.473 -0.655 1.00 0.00 C ATOM 13 O TRP A 2 64.407 16.530 -0.125 1.00 0.00 O ATOM 14 CB TRP A 2 65.792 15.985 -2.860 1.00 0.00 C ATOM 15 CG TRP A 2 67.063 15.958 -3.646 1.00 0.00 C ATOM 16 CD1 TRP A 2 67.423 14.976 -4.506 1.00 0.00 C ATOM 17 CD2 TRP A 2 68.143 16.934 -3.662 1.00 0.00 C ATOM 18 NE1 TRP A 2 68.658 15.285 -5.052 1.00 0.00 N ATOM 19 CE2 TRP A 2 69.145 16.481 -4.567 1.00 0.00 C ATOM 20 CE3 TRP A 2 68.354 18.163 -2.987 1.00 0.00 C ATOM 21 CZ2 TRP A 2 70.319 17.221 -4.795 1.00 0.00 C ATOM 22 CZ3 TRP A 2 69.534 18.912 -3.213 1.00 0.00 C ATOM 23 CH2 TRP A 2 70.514 18.441 -4.115 1.00 0.00 C ATOM 0 H TRP A 2 66.433 13.626 -2.540 1.00 0.00 H new ATOM 0 HA TRP A 2 66.816 15.954 -0.964 1.00 0.00 H new ATOM 0 HB2 TRP A 2 65.019 15.419 -3.380 1.00 0.00 H new ATOM 0 HB3 TRP A 2 65.431 17.009 -2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 2 66.841 14.094 -4.730 1.00 0.00 H new ATOM 0 HE1 TRP A 2 69.147 14.700 -5.729 1.00 0.00 H new ATOM 0 HE3 TRP A 2 67.610 18.530 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 71.066 16.858 -5.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 69.686 19.847 -2.694 1.00 0.00 H new ATOM 0 HH2 TRP A 2 71.413 19.015 -4.284 1.00 0.00 H new ATOM 34 N GLY A 3 64.038 14.353 -0.561 1.00 0.00 N ATOM 35 CA GLY A 3 62.795 14.315 0.185 1.00 0.00 C ATOM 36 C GLY A 3 61.682 15.039 -0.546 1.00 0.00 C ATOM 37 O GLY A 3 60.668 15.403 0.050 1.00 0.00 O ATOM 0 H GLY A 3 64.304 13.467 -0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.504 13.278 0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 3 62.944 14.770 1.164 1.00 0.00 H new ATOM 41 N SER A 4 61.877 15.249 -1.843 1.00 0.00 N ATOM 42 CA SER A 4 60.881 15.936 -2.658 1.00 0.00 C ATOM 43 C SER A 4 60.603 17.330 -2.104 1.00 0.00 C ATOM 44 O SER A 4 61.476 17.955 -1.502 1.00 0.00 O ATOM 45 CB SER A 4 59.583 15.129 -2.689 1.00 0.00 C ATOM 46 OG SER A 4 59.883 13.767 -2.968 1.00 0.00 O ATOM 0 H SER A 4 62.711 14.955 -2.351 1.00 0.00 H new ATOM 0 HA SER A 4 61.273 16.032 -3.671 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.067 15.211 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.911 15.528 -3.449 1.00 0.00 H new ATOM 0 HG SER A 4 60.405 13.389 -2.230 1.00 0.00 H new ATOM 52 N ILE A 5 59.379 17.812 -2.315 1.00 0.00 N ATOM 53 CA ILE A 5 58.978 19.138 -1.838 1.00 0.00 C ATOM 54 C ILE A 5 57.507 19.121 -1.425 1.00 0.00 C ATOM 55 O ILE A 5 57.077 19.906 -0.582 1.00 0.00 O ATOM 56 CB ILE A 5 59.178 20.204 -2.940 1.00 0.00 C ATOM 57 CG1 ILE A 5 60.556 20.001 -3.591 1.00 0.00 C ATOM 58 CG2 ILE A 5 59.096 21.609 -2.328 1.00 0.00 C ATOM 59 CD1 ILE A 5 60.837 21.125 -4.598 1.00 0.00 C ATOM 0 H ILE A 5 58.647 17.305 -2.813 1.00 0.00 H new ATOM 0 HA ILE A 5 59.602 19.391 -0.981 1.00 0.00 H new ATOM 0 HB ILE A 5 58.397 20.101 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 5 61.330 19.988 -2.824 1.00 0.00 H new ATOM 0 HG13 ILE A 5 60.590 19.035 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 5 59.238 22.355 -3.110 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.118 21.748 -1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 5 59.873 21.723 -1.573 1.00 0.00 H new ATOM 0 HD11 ILE A 5 61.816 20.970 -5.052 1.00 0.00 H new ATOM 0 HD12 ILE A 5 60.072 21.118 -5.374 1.00 0.00 H new ATOM 0 HD13 ILE A 5 60.824 22.086 -4.084 1.00 0.00 H new ATOM 71 N PHE A 6 56.744 18.206 -2.023 1.00 0.00 N ATOM 72 CA PHE A 6 55.321 18.074 -1.714 1.00 0.00 C ATOM 73 C PHE A 6 54.857 16.642 -1.963 1.00 0.00 C ATOM 74 O PHE A 6 53.836 16.206 -1.429 1.00 0.00 O ATOM 75 CB PHE A 6 54.503 19.041 -2.576 1.00 0.00 C ATOM 76 CG PHE A 6 54.623 18.655 -4.034 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.541 19.326 -4.874 1.00 0.00 C ATOM 78 CD2 PHE A 6 53.815 17.622 -4.555 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.650 18.961 -6.233 1.00 0.00 C ATOM 80 CE2 PHE A 6 53.924 17.257 -5.915 1.00 0.00 C ATOM 81 CZ PHE A 6 54.841 17.927 -6.754 1.00 0.00 C ATOM 0 H PHE A 6 57.087 17.547 -2.722 1.00 0.00 H new ATOM 0 HA PHE A 6 55.169 18.318 -0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.457 19.020 -2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.857 20.061 -2.430 1.00 0.00 H new ATOM 0 HD1 PHE A 6 56.159 20.118 -4.476 1.00 0.00 H new ATOM 0 HD2 PHE A 6 53.113 17.110 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE A 6 56.352 19.472 -6.875 1.00 0.00 H new ATOM 0 HE2 PHE A 6 53.306 16.466 -6.313 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.924 17.649 -7.794 1.00 0.00 H new ATOM 91 N LYS A 7 55.618 15.913 -2.774 1.00 0.00 N ATOM 92 CA LYS A 7 55.280 14.528 -3.084 1.00 0.00 C ATOM 93 C LYS A 7 55.190 13.707 -1.803 1.00 0.00 C ATOM 94 O LYS A 7 54.176 13.065 -1.534 1.00 0.00 O ATOM 95 CB LYS A 7 56.341 13.928 -4.011 1.00 0.00 C ATOM 96 CG LYS A 7 55.837 12.601 -4.586 1.00 0.00 C ATOM 97 CD LYS A 7 56.984 11.887 -5.304 1.00 0.00 C ATOM 98 CE LYS A 7 56.440 10.668 -6.051 1.00 0.00 C ATOM 99 NZ LYS A 7 55.696 9.794 -5.100 1.00 0.00 N ATOM 0 H LYS A 7 56.466 16.255 -3.225 1.00 0.00 H new ATOM 0 HA LYS A 7 54.312 14.507 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.566 14.623 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.269 13.768 -3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.446 11.971 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.016 12.782 -5.280 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.469 12.568 -6.003 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.741 11.577 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.782 10.987 -6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.259 10.112 -6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.606 8.840 -5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.213 9.742 -4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.749 10.190 -4.933 1.00 0.00 H new ATOM 113 N HIS A 8 56.260 13.737 -1.011 1.00 0.00 N ATOM 114 CA HIS A 8 56.298 12.996 0.246 1.00 0.00 C ATOM 115 C HIS A 8 55.533 13.749 1.331 1.00 0.00 C ATOM 116 O HIS A 8 56.025 13.920 2.447 1.00 0.00 O ATOM 117 CB HIS A 8 57.748 12.794 0.690 1.00 0.00 C ATOM 118 CG HIS A 8 58.469 11.947 -0.323 1.00 0.00 C ATOM 119 ND1 HIS A 8 59.714 12.293 -0.823 1.00 0.00 N ATOM 120 CD2 HIS A 8 58.132 10.767 -0.938 1.00 0.00 C ATOM 121 CE1 HIS A 8 60.079 11.338 -1.699 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.150 10.385 -1.807 1.00 0.00 N ATOM 0 H HIS A 8 57.108 14.264 -1.217 1.00 0.00 H new ATOM 0 HA HIS A 8 55.828 12.025 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.246 13.758 0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.777 12.314 1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 8 57.216 10.219 -0.773 1.00 0.00 H new ATOM 0 HE1 HIS A 8 61.009 11.342 -2.247 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.180 9.555 -2.399 1.00 0.00 H new ATOM 130 N GLY A 9 54.327 14.199 0.994 1.00 0.00 N ATOM 131 CA GLY A 9 53.503 14.933 1.940 1.00 0.00 C ATOM 132 C GLY A 9 52.060 15.010 1.485 1.00 0.00 C ATOM 133 O GLY A 9 51.164 15.308 2.276 1.00 0.00 O ATOM 0 H GLY A 9 53.903 14.067 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 9 53.551 14.450 2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 9 53.900 15.941 2.063 1.00 0.00 H new ATOM 137 N ARG A 10 51.833 14.736 0.199 1.00 0.00 N ATOM 138 CA ARG A 10 50.485 14.768 -0.380 1.00 0.00 C ATOM 139 C ARG A 10 50.208 13.472 -1.129 1.00 0.00 C ATOM 140 O ARG A 10 49.246 13.375 -1.891 1.00 0.00 O ATOM 141 CB ARG A 10 50.358 15.951 -1.341 1.00 0.00 C ATOM 142 CG ARG A 10 50.487 17.261 -0.559 1.00 0.00 C ATOM 143 CD ARG A 10 50.322 18.445 -1.513 1.00 0.00 C ATOM 144 NE ARG A 10 48.951 18.426 -2.095 1.00 0.00 N ATOM 145 CZ ARG A 10 48.535 19.429 -2.820 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.715 20.652 -2.404 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.938 19.208 -3.958 1.00 0.00 N ATOM 0 H ARG A 10 52.567 14.488 -0.465 1.00 0.00 H new ATOM 0 HA ARG A 10 49.759 14.879 0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.131 15.895 -2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.397 15.915 -1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.731 17.304 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.459 17.309 -0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.490 19.381 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.067 18.392 -2.307 1.00 0.00 H new ATOM 0 HE ARG A 10 48.337 17.629 -1.927 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.180 20.824 -1.513 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.390 21.436 -2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.796 18.251 -4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.613 19.992 -4.524 1.00 0.00 H new ATOM 161 N HIS A 11 51.056 12.474 -0.898 1.00 0.00 N ATOM 162 CA HIS A 11 50.894 11.177 -1.546 1.00 0.00 C ATOM 163 C HIS A 11 51.584 10.103 -0.757 1.00 0.00 C ATOM 164 O HIS A 11 52.606 10.345 -0.119 1.00 0.00 O ATOM 165 CB HIS A 11 51.429 11.213 -2.978 1.00 0.00 C ATOM 166 CG HIS A 11 51.123 9.907 -3.661 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.933 8.792 -3.517 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.100 9.525 -4.493 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.390 7.800 -4.247 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.272 8.193 -4.862 1.00 0.00 N ATOM 0 H HIS A 11 51.858 12.538 -0.271 1.00 0.00 H new ATOM 0 HA HIS A 11 49.829 10.949 -1.585 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.974 12.038 -3.527 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.505 11.389 -2.971 1.00 0.00 H new ATOM 0 HD1 HIS A 11 52.785 8.734 -2.960 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.287 10.160 -4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.808 6.807 -4.326 1.00 0.00 H new ATOM 178 N ALA A 12 50.952 8.928 -0.802 1.00 0.00 N ATOM 179 CA ALA A 12 51.381 7.724 -0.092 1.00 0.00 C ATOM 180 C ALA A 12 51.151 7.893 1.379 1.00 0.00 C ATOM 181 O ALA A 12 50.662 6.995 2.058 1.00 0.00 O ATOM 182 CB ALA A 12 52.765 7.548 -0.241 1.00 0.00 C ATOM 0 H ALA A 12 50.103 8.785 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 12 50.820 6.882 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.077 6.649 0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.007 7.446 -1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.288 8.412 0.169 1.00 0.00 H new ATOM 188 N ALA A 13 51.274 9.164 1.813 1.00 0.00 N ATOM 189 CA ALA A 13 50.762 9.454 3.096 1.00 0.00 C ATOM 190 C ALA A 13 49.312 9.115 2.750 1.00 0.00 C ATOM 191 O ALA A 13 48.378 9.178 3.550 1.00 0.00 O ATOM 192 CB ALA A 13 50.940 10.920 3.468 1.00 0.00 C ATOM 0 H ALA A 13 51.701 9.938 1.305 1.00 0.00 H new ATOM 0 HA ALA A 13 51.210 8.942 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.531 11.095 4.463 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.001 11.171 3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.416 11.545 2.745 1.00 0.00 H new ATOM 198 N LYS A 14 49.240 8.670 1.431 1.00 0.00 N ATOM 199 CA LYS A 14 48.015 8.202 0.788 1.00 0.00 C ATOM 200 C LYS A 14 48.110 6.731 0.407 1.00 0.00 C ATOM 201 O LYS A 14 49.039 6.048 0.780 1.00 0.00 O ATOM 202 CB LYS A 14 47.911 8.967 -0.513 1.00 0.00 C ATOM 203 CG LYS A 14 46.496 8.886 -1.155 1.00 0.00 C ATOM 204 CD LYS A 14 46.109 10.242 -1.770 1.00 0.00 C ATOM 205 CE LYS A 14 44.842 10.078 -2.613 1.00 0.00 C ATOM 206 NZ LYS A 14 44.437 11.403 -3.163 1.00 0.00 N ATOM 0 H LYS A 14 50.053 8.641 0.815 1.00 0.00 H new ATOM 0 HA LYS A 14 47.173 8.344 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.164 10.012 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.646 8.577 -1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.482 8.113 -1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.763 8.599 -0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.942 10.976 -0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.924 10.619 -2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.022 9.374 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.038 9.664 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.576 11.293 -3.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.250 12.061 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.202 11.781 -3.757 1.00 0.00 H new ATOM 220 N HIS A 15 47.130 6.288 -0.392 1.00 0.00 N ATOM 221 CA HIS A 15 47.067 4.914 -0.905 1.00 0.00 C ATOM 222 C HIS A 15 47.615 3.912 0.094 1.00 0.00 C ATOM 223 O HIS A 15 47.967 2.794 -0.274 1.00 0.00 O ATOM 224 CB HIS A 15 47.860 4.812 -2.208 1.00 0.00 C ATOM 225 CG HIS A 15 47.205 5.661 -3.263 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.852 5.961 -3.235 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.704 6.282 -4.381 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.585 6.731 -4.306 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.679 6.957 -5.037 1.00 0.00 N ATOM 0 H HIS A 15 46.356 6.875 -0.702 1.00 0.00 H new ATOM 0 HA HIS A 15 46.018 4.677 -1.082 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.887 5.141 -2.048 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.905 3.774 -2.538 1.00 0.00 H new ATOM 0 HD1 HIS A 15 45.181 5.654 -2.531 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.735 6.251 -4.702 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.606 7.119 -4.545 1.00 0.00 H new ATOM 237 N ILE A 16 47.672 4.330 1.349 1.00 0.00 N ATOM 238 CA ILE A 16 48.164 3.501 2.417 1.00 0.00 C ATOM 239 C ILE A 16 48.223 4.292 3.672 1.00 0.00 C ATOM 240 O ILE A 16 47.730 3.887 4.724 1.00 0.00 O ATOM 241 CB ILE A 16 49.530 2.833 2.083 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.152 2.240 3.371 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.511 3.860 1.455 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.306 1.267 3.042 1.00 0.00 C ATOM 0 H ILE A 16 47.375 5.259 1.647 1.00 0.00 H new ATOM 0 HA ILE A 16 47.465 2.675 2.552 1.00 0.00 H new ATOM 0 HB ILE A 16 49.354 2.036 1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.523 3.047 4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.384 1.717 3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.458 3.369 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.082 4.258 0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.683 4.676 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.721 0.868 3.968 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.928 0.447 2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.085 1.798 2.494 1.00 0.00 H new ATOM 256 N GLY A 17 48.723 5.452 3.513 1.00 0.00 N ATOM 257 CA GLY A 17 48.741 6.384 4.597 1.00 0.00 C ATOM 258 C GLY A 17 47.323 6.875 4.726 1.00 0.00 C ATOM 259 O GLY A 17 46.930 7.461 5.735 1.00 0.00 O ATOM 0 H GLY A 17 49.131 5.793 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.077 5.909 5.518 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.425 7.208 4.395 1.00 0.00 H new ATOM 263 N HIS A 18 46.532 6.578 3.668 1.00 0.00 N ATOM 264 CA HIS A 18 45.112 6.942 3.645 1.00 0.00 C ATOM 265 C HIS A 18 44.273 5.771 4.172 1.00 0.00 C ATOM 266 O HIS A 18 43.418 5.967 5.033 1.00 0.00 O ATOM 267 CB HIS A 18 44.665 7.303 2.202 1.00 0.00 C ATOM 268 CG HIS A 18 44.659 8.802 1.996 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.897 9.407 1.008 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.313 9.823 2.642 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.111 10.733 1.086 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.967 11.040 2.064 1.00 0.00 N ATOM 0 H HIS A 18 46.857 6.092 2.832 1.00 0.00 H new ATOM 0 HA HIS A 18 44.962 7.814 4.282 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.337 6.836 1.482 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.669 6.902 2.015 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.992 9.699 3.472 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.647 11.461 0.437 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.296 11.968 2.330 1.00 0.00 H new ATOM 280 N ALA A 19 44.519 4.560 3.648 1.00 0.00 N ATOM 281 CA ALA A 19 43.761 3.379 4.083 1.00 0.00 C ATOM 282 C ALA A 19 44.064 2.185 3.177 1.00 0.00 C ATOM 283 O ALA A 19 43.346 1.185 3.204 1.00 0.00 O ATOM 284 CB ALA A 19 42.252 3.678 4.048 1.00 0.00 C ATOM 0 H ALA A 19 45.224 4.375 2.935 1.00 0.00 H new ATOM 0 HA ALA A 19 44.059 3.136 5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.699 2.797 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.031 4.511 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.956 3.939 3.032 1.00 0.00 H new ATOM 290 N ALA A 20 45.106 2.297 2.365 1.00 0.00 N ATOM 291 CA ALA A 20 45.457 1.218 1.449 1.00 0.00 C ATOM 292 C ALA A 20 44.272 0.938 0.533 1.00 0.00 C ATOM 293 O ALA A 20 44.252 -0.044 -0.209 1.00 0.00 O ATOM 294 CB ALA A 20 45.830 -0.035 2.231 1.00 0.00 C ATOM 0 H ALA A 20 45.717 3.113 2.320 1.00 0.00 H new ATOM 0 HA ALA A 20 46.317 1.514 0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.090 -0.834 1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.683 0.178 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.984 -0.348 2.843 1.00 0.00 H new ATOM 300 N VAL A 21 43.285 1.827 0.608 1.00 0.00 N ATOM 301 CA VAL A 21 42.067 1.723 -0.192 1.00 0.00 C ATOM 302 C VAL A 21 41.578 3.126 -0.532 1.00 0.00 C ATOM 303 O VAL A 21 40.647 3.291 -1.316 1.00 0.00 O ATOM 304 CB VAL A 21 40.961 0.990 0.597 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.686 0.881 -0.259 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.460 -0.411 0.981 1.00 0.00 C ATOM 0 H VAL A 21 43.307 2.639 1.224 1.00 0.00 H new ATOM 0 HA VAL A 21 42.288 1.162 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 21 40.725 1.552 1.501 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.912 0.362 0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.337 1.880 -0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.906 0.323 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.683 -0.934 1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.699 -0.973 0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.353 -0.322 1.599 1.00 0.00 H new ATOM 316 N ASN A 22 42.237 4.113 0.093 1.00 0.00 N ATOM 317 CA ASN A 22 41.938 5.549 -0.074 1.00 0.00 C ATOM 318 C ASN A 22 41.087 6.052 1.085 1.00 0.00 C ATOM 319 O ASN A 22 41.251 7.180 1.546 1.00 0.00 O ATOM 320 CB ASN A 22 41.221 5.862 -1.393 1.00 0.00 C ATOM 321 CG ASN A 22 41.948 5.182 -2.557 1.00 0.00 C ATOM 322 OD1 ASN A 22 43.141 4.956 -2.495 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.275 4.844 -3.623 1.00 0.00 N ATOM 0 H ASN A 22 43.006 3.936 0.740 1.00 0.00 H new ATOM 0 HA ASN A 22 42.900 6.061 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.188 5.516 -1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.189 6.940 -1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.750 4.390 -4.403 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.274 5.033 -3.676 1.00 0.00 H new ATOM 330 N HIS A 23 40.179 5.201 1.549 1.00 0.00 N ATOM 331 CA HIS A 23 39.296 5.555 2.657 1.00 0.00 C ATOM 332 C HIS A 23 38.720 4.296 3.299 1.00 0.00 C ATOM 333 O HIS A 23 37.877 3.617 2.711 1.00 0.00 O ATOM 334 CB HIS A 23 38.149 6.441 2.155 1.00 0.00 C ATOM 335 CG HIS A 23 38.685 7.790 1.761 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.082 8.730 2.700 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.896 8.372 0.535 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.507 9.817 2.030 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.415 9.651 0.708 1.00 0.00 N ATOM 0 H HIS A 23 40.034 4.262 1.177 1.00 0.00 H new ATOM 0 HA HIS A 23 39.877 6.102 3.400 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.660 5.970 1.302 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.395 6.552 2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.690 7.907 -0.418 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.877 10.714 2.504 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.671 10.319 -0.019 1.00 0.00 H new ATOM 347 N TYR A 24 39.179 3.990 4.508 1.00 0.00 N ATOM 348 CA TYR A 24 38.702 2.811 5.220 1.00 0.00 C ATOM 349 C TYR A 24 37.205 2.923 5.494 1.00 0.00 C ATOM 350 O TYR A 24 36.561 1.951 5.890 1.00 0.00 O ATOM 351 CB TYR A 24 39.458 2.659 6.541 1.00 0.00 C ATOM 352 CG TYR A 24 39.080 1.347 7.192 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.684 0.147 6.759 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.123 1.319 8.232 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.333 -1.079 7.364 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.773 0.093 8.837 1.00 0.00 C ATOM 357 CZ TYR A 24 38.378 -1.105 8.403 1.00 0.00 C ATOM 358 OH TYR A 24 38.032 -2.306 8.992 1.00 0.00 O ATOM 0 H TYR A 24 39.876 4.538 5.012 1.00 0.00 H new ATOM 0 HA TYR A 24 38.881 1.934 4.598 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.533 2.692 6.363 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.219 3.489 7.206 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.415 0.167 5.964 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.659 2.236 8.564 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.795 -1.997 7.032 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.042 0.072 9.632 1.00 0.00 H new ATOM 0 HH TYR A 24 37.363 -2.147 9.690 1.00 0.00 H new ATOM 368 N LEU A 25 36.657 4.116 5.281 1.00 0.00 N ATOM 369 CA LEU A 25 35.234 4.348 5.507 1.00 0.00 C ATOM 370 C LEU A 25 34.830 3.855 6.896 1.00 0.00 C ATOM 371 O LEU A 25 35.662 3.359 7.655 1.00 0.00 O ATOM 372 CB LEU A 25 34.416 3.626 4.422 1.00 0.00 C ATOM 373 CG LEU A 25 32.910 3.664 4.742 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.464 5.101 5.055 1.00 0.00 C ATOM 375 CD2 LEU A 25 32.132 3.141 3.530 1.00 0.00 C ATOM 0 H LEU A 25 37.173 4.933 4.954 1.00 0.00 H new ATOM 0 HA LEU A 25 35.032 5.418 5.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.597 4.095 3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.747 2.591 4.342 1.00 0.00 H new ATOM 0 HG LEU A 25 32.713 3.040 5.614 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.397 5.110 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 25 33.019 5.475 5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.659 5.739 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 25 31.064 3.164 3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 25 32.341 3.770 2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 25 32.437 2.117 3.316 1.00 0.00 H new TER 387 LEU A 25