USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 240 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= -2.54 (180deg=-2.6) USER MOD Single : A 25 HIS : no HD1:sc= -0.731 K(o=-0.73,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 60.113 -2.149 -1.329 1.00 0.00 N ATOM 2 CA GLY A 1 59.587 -1.133 -2.221 1.00 0.00 C ATOM 3 C GLY A 1 59.515 0.225 -1.553 1.00 0.00 C ATOM 4 O GLY A 1 58.442 0.819 -1.447 1.00 0.00 O ATOM 0 H1 GLY A 1 60.146 -3.063 -1.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.072 -1.884 -1.028 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.498 -2.230 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.217 -1.068 -3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 58.592 -1.425 -2.557 1.00 0.00 H new ATOM 10 N ARG A 2 60.663 0.717 -1.100 1.00 0.00 N ATOM 11 CA ARG A 2 60.718 2.015 -0.437 1.00 0.00 C ATOM 12 C ARG A 2 60.197 3.111 -1.361 1.00 0.00 C ATOM 13 O ARG A 2 59.131 3.680 -1.124 1.00 0.00 O ATOM 14 CB ARG A 2 62.158 2.331 -0.026 1.00 0.00 C ATOM 15 CG ARG A 2 62.705 1.190 0.833 1.00 0.00 C ATOM 16 CD ARG A 2 64.144 1.504 1.245 1.00 0.00 C ATOM 17 NE ARG A 2 64.657 0.415 2.124 1.00 0.00 N ATOM 18 CZ ARG A 2 64.974 -0.743 1.611 1.00 0.00 C ATOM 19 NH1 ARG A 2 65.533 -0.803 0.434 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.733 -1.839 2.277 1.00 0.00 N ATOM 0 H ARG A 2 61.562 0.241 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 2 60.088 1.976 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 2 62.779 2.464 -0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 2 62.191 3.268 0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 2 62.083 1.057 1.718 1.00 0.00 H new ATOM 0 HG3 ARG A 2 62.671 0.253 0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 2 64.774 1.600 0.361 1.00 0.00 H new ATOM 0 HD3 ARG A 2 64.184 2.459 1.770 1.00 0.00 H new ATOM 0 HE ARG A 2 64.760 0.574 3.126 1.00 0.00 H new ATOM 0 HH11 ARG A 2 65.722 0.054 -0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.781 -1.707 0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.297 -1.791 3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.980 -2.744 1.877 1.00 0.00 H new ATOM 34 N ARG A 3 60.957 3.408 -2.412 1.00 0.00 N ATOM 35 CA ARG A 3 60.560 4.442 -3.364 1.00 0.00 C ATOM 36 C ARG A 3 60.174 5.722 -2.627 1.00 0.00 C ATOM 37 O ARG A 3 61.023 6.567 -2.345 1.00 0.00 O ATOM 38 CB ARG A 3 59.380 3.956 -4.206 1.00 0.00 C ATOM 39 CG ARG A 3 59.837 2.806 -5.108 1.00 0.00 C ATOM 40 CD ARG A 3 58.669 2.338 -5.983 1.00 0.00 C ATOM 41 NE ARG A 3 58.412 3.347 -7.049 1.00 0.00 N ATOM 42 CZ ARG A 3 57.557 3.085 -8.000 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.447 2.455 -7.726 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.812 3.452 -9.226 1.00 0.00 N ATOM 0 H ARG A 3 61.844 2.952 -2.625 1.00 0.00 H new ATOM 0 HA ARG A 3 61.405 4.652 -4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.569 3.624 -3.558 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.990 4.774 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.666 3.132 -5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.203 1.978 -4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.900 1.371 -6.430 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.776 2.202 -5.373 1.00 0.00 H new ATOM 0 HE ARG A 3 58.903 4.241 -7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.247 2.167 -6.768 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.780 2.251 -8.470 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.679 3.944 -9.441 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.144 3.247 -9.969 1.00 0.00 H new ATOM 58 N LYS A 4 58.885 5.855 -2.310 1.00 0.00 N ATOM 59 CA LYS A 4 58.381 7.031 -1.595 1.00 0.00 C ATOM 60 C LYS A 4 58.137 6.681 -0.130 1.00 0.00 C ATOM 61 O LYS A 4 57.621 5.608 0.182 1.00 0.00 O ATOM 62 CB LYS A 4 57.065 7.500 -2.228 1.00 0.00 C ATOM 63 CG LYS A 4 57.265 7.818 -3.726 1.00 0.00 C ATOM 64 CD LYS A 4 57.846 9.228 -3.906 1.00 0.00 C ATOM 65 CE LYS A 4 57.896 9.570 -5.396 1.00 0.00 C ATOM 66 NZ LYS A 4 58.363 10.974 -5.569 1.00 0.00 N ATOM 0 H LYS A 4 58.170 5.163 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 4 59.121 7.828 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.304 6.728 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.701 8.386 -1.708 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.934 7.083 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.312 7.742 -4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.233 9.956 -3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.846 9.279 -3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.568 8.886 -5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.909 9.446 -5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.397 11.206 -6.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.706 11.620 -5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.313 11.077 -5.158 1.00 0.00 H new ATOM 80 N ARG A 5 58.513 7.587 0.766 1.00 0.00 N ATOM 81 CA ARG A 5 58.329 7.352 2.193 1.00 0.00 C ATOM 82 C ARG A 5 56.850 7.421 2.565 1.00 0.00 C ATOM 83 O ARG A 5 56.394 8.396 3.163 1.00 0.00 O ATOM 84 CB ARG A 5 59.112 8.386 3.008 1.00 0.00 C ATOM 85 CG ARG A 5 60.555 8.480 2.492 1.00 0.00 C ATOM 86 CD ARG A 5 61.277 7.139 2.683 1.00 0.00 C ATOM 87 NE ARG A 5 62.752 7.365 2.637 1.00 0.00 N ATOM 88 CZ ARG A 5 63.569 6.461 3.108 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.744 6.350 4.398 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.209 5.670 2.293 1.00 0.00 N ATOM 0 H ARG A 5 58.943 8.482 0.533 1.00 0.00 H new ATOM 0 HA ARG A 5 58.704 6.355 2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.628 9.360 2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.112 8.106 4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.554 8.753 1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.088 9.267 3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.995 6.693 3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.980 6.438 1.903 1.00 0.00 H new ATOM 0 HE ARG A 5 63.123 8.227 2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.243 6.969 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.382 5.645 4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.072 5.756 1.286 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.847 4.965 2.662 1.00 0.00 H new ATOM 104 N LYS A 6 56.109 6.375 2.209 1.00 0.00 N ATOM 105 CA LYS A 6 54.683 6.316 2.514 1.00 0.00 C ATOM 106 C LYS A 6 53.949 7.528 1.942 1.00 0.00 C ATOM 107 O LYS A 6 52.993 8.023 2.538 1.00 0.00 O ATOM 108 CB LYS A 6 54.476 6.254 4.028 1.00 0.00 C ATOM 109 CG LYS A 6 55.291 5.096 4.608 1.00 0.00 C ATOM 110 CD LYS A 6 55.066 5.018 6.120 1.00 0.00 C ATOM 111 CE LYS A 6 55.836 3.825 6.689 1.00 0.00 C ATOM 112 NZ LYS A 6 55.536 3.686 8.142 1.00 0.00 N ATOM 0 H LYS A 6 56.470 5.561 1.712 1.00 0.00 H new ATOM 0 HA LYS A 6 54.273 5.417 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.783 7.194 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.419 6.118 4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.996 4.158 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.350 5.240 4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.399 5.940 6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.003 4.914 6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.557 2.913 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.907 3.965 6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.060 2.875 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.823 4.553 8.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.516 3.533 8.273 1.00 0.00 H new ATOM 126 N TRP A 7 54.395 7.984 0.772 1.00 0.00 N ATOM 127 CA TRP A 7 53.774 9.127 0.089 1.00 0.00 C ATOM 128 C TRP A 7 53.372 8.698 -1.317 1.00 0.00 C ATOM 129 O TRP A 7 52.955 9.515 -2.139 1.00 0.00 O ATOM 130 CB TRP A 7 54.758 10.309 0.020 1.00 0.00 C ATOM 131 CG TRP A 7 54.815 11.009 1.344 1.00 0.00 C ATOM 132 CD1 TRP A 7 55.896 11.046 2.159 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.771 11.773 2.013 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.585 11.782 3.289 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.288 12.254 3.250 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.432 12.098 1.674 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.504 13.028 4.123 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.640 12.878 2.550 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.177 13.342 3.772 1.00 0.00 C ATOM 0 H TRP A 7 55.187 7.580 0.273 1.00 0.00 H new ATOM 0 HA TRP A 7 52.893 9.449 0.644 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.750 9.951 -0.254 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.446 11.007 -0.756 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.848 10.577 1.959 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.234 11.955 4.057 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.015 11.748 0.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.917 13.380 5.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.622 13.119 2.284 1.00 0.00 H new ATOM 0 HH2 TRP A 7 51.569 13.938 4.437 1.00 0.00 H new ATOM 150 N LEU A 8 53.497 7.398 -1.573 1.00 0.00 N ATOM 151 CA LEU A 8 53.143 6.829 -2.870 1.00 0.00 C ATOM 152 C LEU A 8 51.616 6.716 -3.002 1.00 0.00 C ATOM 153 O LEU A 8 51.093 5.713 -3.487 1.00 0.00 O ATOM 154 CB LEU A 8 53.822 5.441 -3.050 1.00 0.00 C ATOM 155 CG LEU A 8 54.019 4.742 -1.693 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.679 4.605 -0.953 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.606 3.348 -1.938 1.00 0.00 C ATOM 0 H LEU A 8 53.842 6.717 -0.896 1.00 0.00 H new ATOM 0 HA LEU A 8 53.504 7.490 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.211 4.815 -3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.787 5.565 -3.542 1.00 0.00 H new ATOM 0 HG LEU A 8 54.694 5.339 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.841 4.108 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.255 5.595 -0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.989 4.015 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.751 2.841 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.921 2.768 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.565 3.441 -2.448 1.00 0.00 H new ATOM 169 N ARG A 9 50.909 7.759 -2.573 1.00 0.00 N ATOM 170 CA ARG A 9 49.455 7.773 -2.655 1.00 0.00 C ATOM 171 C ARG A 9 48.855 6.633 -1.844 1.00 0.00 C ATOM 172 O ARG A 9 47.859 6.031 -2.244 1.00 0.00 O ATOM 173 CB ARG A 9 49.004 7.662 -4.117 1.00 0.00 C ATOM 174 CG ARG A 9 49.832 8.612 -4.991 1.00 0.00 C ATOM 175 CD ARG A 9 49.765 10.042 -4.433 1.00 0.00 C ATOM 176 NE ARG A 9 50.729 10.175 -3.302 1.00 0.00 N ATOM 177 CZ ARG A 9 50.617 11.165 -2.459 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.632 11.184 -1.603 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.491 12.134 -2.469 1.00 0.00 N ATOM 0 H ARG A 9 51.319 8.600 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 9 49.102 8.718 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.122 6.636 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.945 7.907 -4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.868 8.276 -5.025 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.457 8.595 -6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.004 10.762 -5.216 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.754 10.265 -4.092 1.00 0.00 H new ATOM 0 HE ARG A 9 51.477 9.491 -3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.950 10.425 -1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.544 11.957 -0.944 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.262 12.118 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.403 12.907 -1.810 1.00 0.00 H new ATOM 193 N ARG A 10 49.458 6.350 -0.692 1.00 0.00 N ATOM 194 CA ARG A 10 48.958 5.288 0.176 1.00 0.00 C ATOM 195 C ARG A 10 47.450 5.457 0.378 1.00 0.00 C ATOM 196 O ARG A 10 46.647 4.829 -0.312 1.00 0.00 O ATOM 197 CB ARG A 10 49.697 5.320 1.538 1.00 0.00 C ATOM 198 CG ARG A 10 50.154 6.760 1.861 1.00 0.00 C ATOM 199 CD ARG A 10 50.369 6.915 3.371 1.00 0.00 C ATOM 200 NE ARG A 10 50.834 8.299 3.667 1.00 0.00 N ATOM 201 CZ ARG A 10 50.009 9.304 3.543 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.230 9.633 4.536 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.967 9.979 2.427 1.00 0.00 N ATOM 0 H ARG A 10 50.284 6.835 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 10 49.145 4.322 -0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.039 4.954 2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.560 4.655 1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.078 6.985 1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.406 7.474 1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.441 6.710 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.104 6.190 3.721 1.00 0.00 H new ATOM 0 HE ARG A 10 51.795 8.462 3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.265 9.106 5.408 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.585 10.418 4.440 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.578 9.722 1.652 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.323 10.764 2.330 1.00 0.00 H new ATOM 217 N ILE A 11 47.074 6.322 1.320 1.00 0.00 N ATOM 218 CA ILE A 11 45.664 6.587 1.603 1.00 0.00 C ATOM 219 C ILE A 11 45.191 7.820 0.837 1.00 0.00 C ATOM 220 O ILE A 11 43.989 8.062 0.722 1.00 0.00 O ATOM 221 CB ILE A 11 45.439 6.829 3.111 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.945 7.118 3.370 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.294 8.018 3.570 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.617 6.967 4.860 1.00 0.00 C ATOM 0 H ILE A 11 47.726 6.851 1.900 1.00 0.00 H new ATOM 0 HA ILE A 11 45.096 5.712 1.288 1.00 0.00 H new ATOM 0 HB ILE A 11 45.731 5.942 3.673 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.702 8.128 3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.330 6.434 2.785 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.136 8.190 4.635 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.347 7.800 3.390 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.007 8.909 3.012 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.559 7.175 5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.840 5.949 5.180 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.218 7.669 5.438 1.00 0.00 H new ATOM 236 N GLY A 12 46.134 8.596 0.304 1.00 0.00 N ATOM 237 CA GLY A 12 45.771 9.784 -0.443 1.00 0.00 C ATOM 238 C GLY A 12 44.849 9.451 -1.590 1.00 0.00 C ATOM 239 O GLY A 12 43.883 10.166 -1.853 1.00 0.00 O ATOM 0 H GLY A 12 47.136 8.422 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.285 10.499 0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.671 10.265 -0.825 1.00 0.00 H new ATOM 243 N LYS A 13 45.133 8.341 -2.264 1.00 0.00 N ATOM 244 CA LYS A 13 44.299 7.903 -3.377 1.00 0.00 C ATOM 245 C LYS A 13 42.834 7.902 -2.950 1.00 0.00 C ATOM 246 O LYS A 13 41.927 7.863 -3.782 1.00 0.00 O ATOM 247 CB LYS A 13 44.713 6.494 -3.802 1.00 0.00 C ATOM 248 CG LYS A 13 43.833 6.020 -4.961 1.00 0.00 C ATOM 249 CD LYS A 13 44.428 4.746 -5.575 1.00 0.00 C ATOM 250 CE LYS A 13 44.594 3.666 -4.495 1.00 0.00 C ATOM 251 NZ LYS A 13 44.711 2.331 -5.148 1.00 0.00 N ATOM 0 H LYS A 13 45.927 7.733 -2.061 1.00 0.00 H new ATOM 0 HA LYS A 13 44.428 8.586 -4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.760 6.489 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.620 5.809 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.821 5.826 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.761 6.801 -5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.779 4.379 -6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.394 4.969 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.481 3.869 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.740 3.679 -3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.824 1.597 -4.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.852 2.139 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.539 2.324 -5.778 1.00 0.00 H new ATOM 265 N GLY A 14 42.623 7.946 -1.633 1.00 0.00 N ATOM 266 CA GLY A 14 41.287 7.953 -1.061 1.00 0.00 C ATOM 267 C GLY A 14 40.791 9.359 -0.774 1.00 0.00 C ATOM 268 O GLY A 14 39.645 9.687 -1.080 1.00 0.00 O ATOM 0 H GLY A 14 43.372 7.977 -0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.598 7.460 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.286 7.374 -0.137 1.00 0.00 H new ATOM 272 N VAL A 15 41.653 10.199 -0.175 1.00 0.00 N ATOM 273 CA VAL A 15 41.269 11.582 0.158 1.00 0.00 C ATOM 274 C VAL A 15 41.987 12.592 -0.735 1.00 0.00 C ATOM 275 O VAL A 15 41.378 13.556 -1.200 1.00 0.00 O ATOM 276 CB VAL A 15 41.593 11.914 1.630 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.678 11.099 2.546 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.054 11.571 1.938 1.00 0.00 C ATOM 0 H VAL A 15 42.607 9.950 0.085 1.00 0.00 H new ATOM 0 HA VAL A 15 40.194 11.653 -0.006 1.00 0.00 H new ATOM 0 HB VAL A 15 41.433 12.979 1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.904 11.331 3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.638 11.348 2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.839 10.036 2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.272 11.809 2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.222 10.508 1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.709 12.152 1.288 1.00 0.00 H new ATOM 288 N LYS A 16 43.279 12.380 -0.971 1.00 0.00 N ATOM 289 CA LYS A 16 44.045 13.302 -1.807 1.00 0.00 C ATOM 290 C LYS A 16 43.309 13.580 -3.114 1.00 0.00 C ATOM 291 O LYS A 16 43.149 14.733 -3.513 1.00 0.00 O ATOM 292 CB LYS A 16 45.431 12.728 -2.111 1.00 0.00 C ATOM 293 CG LYS A 16 46.259 13.775 -2.862 1.00 0.00 C ATOM 294 CD LYS A 16 47.693 13.271 -3.028 1.00 0.00 C ATOM 295 CE LYS A 16 48.510 14.310 -3.799 1.00 0.00 C ATOM 296 NZ LYS A 16 49.952 13.936 -3.761 1.00 0.00 N ATOM 0 H LYS A 16 43.811 11.592 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 16 44.160 14.237 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.932 12.447 -1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.339 11.822 -2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.816 13.971 -3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.255 14.718 -2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.142 13.091 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.697 12.320 -3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.165 14.366 -4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.368 15.298 -3.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.495 14.583 -4.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.302 14.002 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.067 12.961 -4.104 1.00 0.00 H new ATOM 310 N ILE A 17 42.859 12.519 -3.774 1.00 0.00 N ATOM 311 CA ILE A 17 42.137 12.674 -5.030 1.00 0.00 C ATOM 312 C ILE A 17 40.888 13.527 -4.814 1.00 0.00 C ATOM 313 O ILE A 17 40.476 14.275 -5.700 1.00 0.00 O ATOM 314 CB ILE A 17 41.735 11.302 -5.614 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.206 11.496 -7.041 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.652 10.648 -4.740 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.855 10.137 -7.655 1.00 0.00 C ATOM 0 H ILE A 17 42.979 11.554 -3.465 1.00 0.00 H new ATOM 0 HA ILE A 17 42.799 13.170 -5.740 1.00 0.00 H new ATOM 0 HB ILE A 17 42.608 10.650 -5.632 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.325 12.138 -7.028 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.957 11.998 -7.652 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.378 9.682 -5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.036 10.506 -3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.773 11.292 -4.707 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.480 10.281 -8.668 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.746 9.510 -7.684 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.089 9.652 -7.050 1.00 0.00 H new ATOM 329 N ILE A 18 40.303 13.421 -3.620 1.00 0.00 N ATOM 330 CA ILE A 18 39.114 14.202 -3.289 1.00 0.00 C ATOM 331 C ILE A 18 38.770 14.059 -1.803 1.00 0.00 C ATOM 332 O ILE A 18 38.398 12.983 -1.336 1.00 0.00 O ATOM 333 CB ILE A 18 37.897 13.776 -4.159 1.00 0.00 C ATOM 334 CG1 ILE A 18 36.812 14.861 -4.086 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.316 12.428 -3.680 1.00 0.00 C ATOM 336 CD1 ILE A 18 35.603 14.437 -4.922 1.00 0.00 C ATOM 0 H ILE A 18 40.630 12.808 -2.874 1.00 0.00 H new ATOM 0 HA ILE A 18 39.338 15.247 -3.502 1.00 0.00 H new ATOM 0 HB ILE A 18 38.234 13.656 -5.189 1.00 0.00 H new ATOM 0 HG12 ILE A 18 36.512 15.020 -3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.206 15.809 -4.453 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.467 12.155 -4.306 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.082 11.656 -3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 18 36.989 12.520 -2.644 1.00 0.00 H new ATOM 0 HD11 ILE A 18 34.835 15.209 -4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 18 35.908 14.300 -5.959 1.00 0.00 H new ATOM 0 HD13 ILE A 18 35.203 13.500 -4.535 1.00 0.00 H new ATOM 348 N GLY A 19 38.903 15.156 -1.062 1.00 0.00 N ATOM 349 CA GLY A 19 38.607 15.147 0.361 1.00 0.00 C ATOM 350 C GLY A 19 37.117 15.251 0.622 1.00 0.00 C ATOM 351 O GLY A 19 36.660 16.156 1.320 1.00 0.00 O ATOM 0 H GLY A 19 39.213 16.057 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.992 14.230 0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.121 15.978 0.845 1.00 0.00 H new ATOM 355 N GLY A 20 36.355 14.320 0.052 1.00 0.00 N ATOM 356 CA GLY A 20 34.912 14.315 0.223 1.00 0.00 C ATOM 357 C GLY A 20 34.499 14.570 1.660 1.00 0.00 C ATOM 358 O GLY A 20 33.360 14.951 1.930 1.00 0.00 O ATOM 0 H GLY A 20 36.715 13.564 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.470 15.076 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.514 13.354 -0.101 1.00 0.00 H new ATOM 362 N ALA A 21 35.429 14.356 2.586 1.00 0.00 N ATOM 363 CA ALA A 21 35.148 14.568 4.004 1.00 0.00 C ATOM 364 C ALA A 21 35.165 16.056 4.338 1.00 0.00 C ATOM 365 O ALA A 21 35.297 16.441 5.500 1.00 0.00 O ATOM 366 CB ALA A 21 36.182 13.837 4.847 1.00 0.00 C ATOM 0 H ALA A 21 36.377 14.038 2.383 1.00 0.00 H new ATOM 0 HA ALA A 21 34.156 14.175 4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 21 35.969 13.998 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 21 36.143 12.770 4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.176 14.219 4.615 1.00 0.00 H new ATOM 372 N ALA A 22 35.029 16.888 3.311 1.00 0.00 N ATOM 373 CA ALA A 22 35.028 18.335 3.501 1.00 0.00 C ATOM 374 C ALA A 22 34.456 19.030 2.271 1.00 0.00 C ATOM 375 O ALA A 22 33.716 20.007 2.385 1.00 0.00 O ATOM 376 CB ALA A 22 36.444 18.822 3.764 1.00 0.00 C ATOM 0 H ALA A 22 34.918 16.588 2.343 1.00 0.00 H new ATOM 0 HA ALA A 22 34.402 18.577 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.437 19.903 3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.833 18.342 4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.079 18.571 2.914 1.00 0.00 H new ATOM 382 N LEU A 23 34.805 18.516 1.094 1.00 0.00 N ATOM 383 CA LEU A 23 34.320 19.090 -0.158 1.00 0.00 C ATOM 384 C LEU A 23 32.887 18.629 -0.418 1.00 0.00 C ATOM 385 O LEU A 23 32.592 18.042 -1.459 1.00 0.00 O ATOM 386 CB LEU A 23 35.227 18.649 -1.322 1.00 0.00 C ATOM 387 CG LEU A 23 36.568 19.420 -1.322 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.378 20.866 -1.826 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.175 19.435 0.091 1.00 0.00 C ATOM 0 H LEU A 23 35.418 17.708 0.981 1.00 0.00 H new ATOM 0 HA LEU A 23 34.339 20.177 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.422 17.579 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.712 18.814 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 23 37.250 18.907 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.337 21.384 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.987 20.848 -2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 23 35.676 21.389 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.118 19.981 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.484 19.923 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.353 18.412 0.421 1.00 0.00 H new ATOM 401 N ASP A 24 32.002 18.897 0.539 1.00 0.00 N ATOM 402 CA ASP A 24 30.604 18.502 0.408 1.00 0.00 C ATOM 403 C ASP A 24 29.738 19.264 1.406 1.00 0.00 C ATOM 404 O ASP A 24 28.621 19.674 1.088 1.00 0.00 O ATOM 405 CB ASP A 24 30.465 16.997 0.650 1.00 0.00 C ATOM 406 CG ASP A 24 29.017 16.569 0.402 1.00 0.00 C ATOM 407 OD1 ASP A 24 28.820 15.616 -0.333 1.00 0.00 O ATOM 408 OD2 ASP A 24 28.129 17.202 0.952 1.00 0.00 O ATOM 0 H ASP A 24 32.227 19.383 1.407 1.00 0.00 H new ATOM 0 HA ASP A 24 30.269 18.740 -0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.135 16.449 -0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.757 16.754 1.672 1.00 0.00 H new ATOM 413 N HIS A 25 30.259 19.448 2.615 1.00 0.00 N ATOM 414 CA HIS A 25 29.525 20.162 3.655 1.00 0.00 C ATOM 415 C HIS A 25 29.527 21.662 3.382 1.00 0.00 C ATOM 416 O HIS A 25 30.184 22.430 4.084 1.00 0.00 O ATOM 417 CB HIS A 25 30.160 19.889 5.020 1.00 0.00 C ATOM 418 CG HIS A 25 29.299 20.476 6.103 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.099 21.113 5.829 1.00 0.00 N ATOM 420 CD2 HIS A 25 29.450 20.533 7.467 1.00 0.00 C ATOM 421 CE1 HIS A 25 27.578 21.520 7.001 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.362 21.192 8.032 1.00 0.00 N ATOM 0 H HIS A 25 31.181 19.115 2.898 1.00 0.00 H new ATOM 0 HA HIS A 25 28.494 19.807 3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.272 18.815 5.172 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.159 20.323 5.061 1.00 0.00 H new ATOM 0 HD2 HIS A 25 30.286 20.128 8.018 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.640 22.047 7.097 1.00 0.00 H new ATOM 0 HE2 HIS A 25 28.198 21.383 9.020 1.00 0.00 H new ATOM 430 N LEU A 26 28.783 22.076 2.359 1.00 0.00 N ATOM 431 CA LEU A 26 28.706 23.489 2.003 1.00 0.00 C ATOM 432 C LEU A 26 27.515 23.744 1.077 1.00 0.00 C ATOM 433 O LEU A 26 26.828 24.758 1.197 1.00 0.00 O ATOM 434 CB LEU A 26 30.017 23.938 1.328 1.00 0.00 C ATOM 435 CG LEU A 26 30.555 22.828 0.410 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.507 22.455 -0.649 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.828 23.330 -0.280 1.00 0.00 C ATOM 0 H LEU A 26 28.229 21.458 1.766 1.00 0.00 H new ATOM 0 HA LEU A 26 28.564 24.071 2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.843 24.845 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.760 24.182 2.088 1.00 0.00 H new ATOM 0 HG LEU A 26 30.776 21.942 1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.903 21.668 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.602 22.100 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.272 23.332 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 26 32.219 22.551 -0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.596 24.217 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 26 32.575 23.580 0.473 1.00 0.00 H new TER 449 LEU A 26