USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ -133:sc= -0.252 (180deg=-0.75) USER MOD Single : A 4 LYS NZ :NH3+ -147:sc= -0.0824 (180deg=-0.813) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -1.17 (180deg=-1.77) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= 0.00154 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -2.09 K(o=-2.1,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.743 1.276 -3.887 1.00 0.00 N ATOM 2 CA GLY A 1 57.261 0.462 -2.802 1.00 0.00 C ATOM 3 C GLY A 1 57.987 1.295 -1.764 1.00 0.00 C ATOM 4 O GLY A 1 57.954 0.988 -0.573 1.00 0.00 O ATOM 0 H1 GLY A 1 55.756 1.011 -4.079 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.786 2.280 -3.619 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.316 1.121 -4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.439 -0.074 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.941 -0.289 -3.205 1.00 0.00 H new ATOM 10 N ARG A 2 58.645 2.355 -2.221 1.00 0.00 N ATOM 11 CA ARG A 2 59.382 3.234 -1.321 1.00 0.00 C ATOM 12 C ARG A 2 59.744 4.536 -2.028 1.00 0.00 C ATOM 13 O ARG A 2 60.645 5.257 -1.600 1.00 0.00 O ATOM 14 CB ARG A 2 60.657 2.536 -0.838 1.00 0.00 C ATOM 15 CG ARG A 2 61.397 1.936 -2.036 1.00 0.00 C ATOM 16 CD ARG A 2 62.796 1.491 -1.604 1.00 0.00 C ATOM 17 NE ARG A 2 63.601 2.687 -1.228 1.00 0.00 N ATOM 18 CZ ARG A 2 64.855 2.551 -0.892 1.00 0.00 C ATOM 19 NH1 ARG A 2 65.705 3.509 -1.145 1.00 0.00 N ATOM 20 NH2 ARG A 2 65.259 1.458 -0.306 1.00 0.00 N ATOM 0 H ARG A 2 58.683 2.625 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 2 58.750 3.464 -0.463 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.300 3.248 -0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.407 1.753 -0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.840 1.087 -2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 2 61.469 2.671 -2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 2 62.727 0.805 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 63.284 0.950 -2.415 1.00 0.00 H new ATOM 0 HE ARG A 2 63.172 3.612 -1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 2 65.389 4.363 -1.605 1.00 0.00 H new ATOM 0 HH12 ARG A 2 66.685 3.404 -0.883 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.595 0.709 -0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 2 66.239 1.352 -0.044 1.00 0.00 H new ATOM 34 N ARG A 3 59.034 4.828 -3.113 1.00 0.00 N ATOM 35 CA ARG A 3 59.287 6.044 -3.876 1.00 0.00 C ATOM 36 C ARG A 3 59.167 7.272 -2.977 1.00 0.00 C ATOM 37 O ARG A 3 59.814 8.293 -3.214 1.00 0.00 O ATOM 38 CB ARG A 3 58.283 6.149 -5.035 1.00 0.00 C ATOM 39 CG ARG A 3 58.724 7.236 -6.043 1.00 0.00 C ATOM 40 CD ARG A 3 59.713 6.660 -7.070 1.00 0.00 C ATOM 41 NE ARG A 3 59.095 5.495 -7.765 1.00 0.00 N ATOM 42 CZ ARG A 3 58.020 5.658 -8.486 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.955 4.945 -8.240 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.010 6.535 -9.453 1.00 0.00 N ATOM 0 H ARG A 3 58.284 4.243 -3.482 1.00 0.00 H new ATOM 0 HA ARG A 3 60.300 6.001 -4.277 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.203 5.187 -5.542 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.293 6.387 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.851 7.637 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.188 8.066 -5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.985 7.426 -7.796 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.632 6.352 -6.571 1.00 0.00 H new ATOM 0 HE ARG A 3 59.513 4.569 -7.677 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.963 4.260 -7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.115 5.072 -8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.842 7.092 -9.645 1.00 0.00 H new ATOM 0 HH22 ARG A 3 57.170 6.663 -10.017 1.00 0.00 H new ATOM 58 N LYS A 4 58.334 7.164 -1.942 1.00 0.00 N ATOM 59 CA LYS A 4 58.127 8.269 -1.001 1.00 0.00 C ATOM 60 C LYS A 4 57.852 7.728 0.399 1.00 0.00 C ATOM 61 O LYS A 4 57.243 6.669 0.557 1.00 0.00 O ATOM 62 CB LYS A 4 56.944 9.129 -1.455 1.00 0.00 C ATOM 63 CG LYS A 4 57.164 9.589 -2.899 1.00 0.00 C ATOM 64 CD LYS A 4 56.130 10.658 -3.260 1.00 0.00 C ATOM 65 CE LYS A 4 56.339 11.101 -4.710 1.00 0.00 C ATOM 66 NZ LYS A 4 57.762 11.497 -4.908 1.00 0.00 N ATOM 0 H LYS A 4 57.792 6.326 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 4 59.031 8.878 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.018 8.558 -1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.838 9.994 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.171 9.989 -3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.078 8.741 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.122 10.263 -3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.226 11.513 -2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.078 10.290 -5.390 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.681 11.938 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.814 12.267 -5.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 58.161 11.821 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.305 10.680 -5.253 1.00 0.00 H new ATOM 80 N ARG A 5 58.306 8.459 1.412 1.00 0.00 N ATOM 81 CA ARG A 5 58.103 8.042 2.795 1.00 0.00 C ATOM 82 C ARG A 5 56.614 7.953 3.115 1.00 0.00 C ATOM 83 O ARG A 5 56.022 8.902 3.628 1.00 0.00 O ATOM 84 CB ARG A 5 58.770 9.034 3.751 1.00 0.00 C ATOM 85 CG ARG A 5 60.212 9.306 3.301 1.00 0.00 C ATOM 86 CD ARG A 5 61.008 7.993 3.245 1.00 0.00 C ATOM 87 NE ARG A 5 62.466 8.297 3.314 1.00 0.00 N ATOM 88 CZ ARG A 5 63.016 8.613 4.456 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.961 9.843 4.888 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.620 7.700 5.164 1.00 0.00 N ATOM 0 H ARG A 5 58.813 9.337 1.303 1.00 0.00 H new ATOM 0 HA ARG A 5 58.554 7.058 2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.205 9.966 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.766 8.634 4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.211 9.781 2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.691 10.001 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.721 7.345 4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.780 7.455 2.325 1.00 0.00 H new ATOM 0 HE ARG A 5 63.035 8.258 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.489 10.557 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.390 10.090 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.663 6.739 4.826 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.049 7.947 6.056 1.00 0.00 H new ATOM 104 N LYS A 6 56.015 6.805 2.810 1.00 0.00 N ATOM 105 CA LYS A 6 54.594 6.599 3.070 1.00 0.00 C ATOM 106 C LYS A 6 53.772 7.770 2.539 1.00 0.00 C ATOM 107 O LYS A 6 53.253 8.577 3.310 1.00 0.00 O ATOM 108 CB LYS A 6 54.355 6.451 4.574 1.00 0.00 C ATOM 109 CG LYS A 6 55.174 5.276 5.109 1.00 0.00 C ATOM 110 CD LYS A 6 54.921 5.119 6.610 1.00 0.00 C ATOM 111 CE LYS A 6 55.845 4.039 7.175 1.00 0.00 C ATOM 112 NZ LYS A 6 55.663 3.951 8.652 1.00 0.00 N ATOM 0 H LYS A 6 56.488 6.008 2.385 1.00 0.00 H new ATOM 0 HA LYS A 6 54.281 5.689 2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.637 7.369 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.295 6.288 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.900 4.360 4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.235 5.444 4.924 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.097 6.066 7.120 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.880 4.850 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.623 3.077 6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.883 4.274 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.291 3.217 9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.896 4.867 9.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.675 3.708 8.866 1.00 0.00 H new ATOM 126 N TRP A 7 53.656 7.857 1.218 1.00 0.00 N ATOM 127 CA TRP A 7 52.894 8.936 0.600 1.00 0.00 C ATOM 128 C TRP A 7 52.646 8.645 -0.876 1.00 0.00 C ATOM 129 O TRP A 7 52.025 9.442 -1.578 1.00 0.00 O ATOM 130 CB TRP A 7 53.651 10.259 0.742 1.00 0.00 C ATOM 131 CG TRP A 7 52.780 11.386 0.286 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.779 11.911 -0.962 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.787 12.132 1.046 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.848 12.934 -1.020 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.208 13.112 0.191 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.330 12.058 2.388 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.210 13.991 0.648 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.326 12.941 2.853 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.767 13.905 1.982 1.00 0.00 C ATOM 0 H TRP A 7 54.076 7.200 0.560 1.00 0.00 H new ATOM 0 HA TRP A 7 51.933 9.011 1.108 1.00 0.00 H new ATOM 0 HB2 TRP A 7 53.946 10.411 1.780 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.566 10.231 0.151 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.404 11.584 -1.780 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.658 13.488 -1.855 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.751 11.323 3.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.786 14.727 -0.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.986 12.878 3.876 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.000 14.576 2.340 1.00 0.00 H new ATOM 150 N LEU A 8 53.135 7.500 -1.344 1.00 0.00 N ATOM 151 CA LEU A 8 52.958 7.119 -2.745 1.00 0.00 C ATOM 152 C LEU A 8 51.494 7.294 -3.158 1.00 0.00 C ATOM 153 O LEU A 8 51.164 8.170 -3.956 1.00 0.00 O ATOM 154 CB LEU A 8 53.415 5.649 -2.984 1.00 0.00 C ATOM 155 CG LEU A 8 54.420 5.200 -1.891 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.662 4.667 -0.658 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.328 4.087 -2.442 1.00 0.00 C ATOM 0 H LEU A 8 53.652 6.825 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 8 53.579 7.771 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.548 4.989 -2.980 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.877 5.562 -3.967 1.00 0.00 H new ATOM 0 HG LEU A 8 55.025 6.059 -1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.378 4.355 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.024 5.454 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.047 3.815 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 8 56.032 3.776 -1.670 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.718 3.235 -2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.879 4.461 -3.305 1.00 0.00 H new ATOM 169 N ARG A 9 50.626 6.452 -2.603 1.00 0.00 N ATOM 170 CA ARG A 9 49.202 6.520 -2.915 1.00 0.00 C ATOM 171 C ARG A 9 48.414 5.589 -1.997 1.00 0.00 C ATOM 172 O ARG A 9 47.255 5.272 -2.269 1.00 0.00 O ATOM 173 CB ARG A 9 48.966 6.139 -4.394 1.00 0.00 C ATOM 174 CG ARG A 9 47.634 6.736 -4.908 1.00 0.00 C ATOM 175 CD ARG A 9 47.848 8.167 -5.420 1.00 0.00 C ATOM 176 NE ARG A 9 46.566 8.693 -5.969 1.00 0.00 N ATOM 177 CZ ARG A 9 46.526 9.878 -6.515 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.449 10.940 -5.761 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.563 10.000 -7.814 1.00 0.00 N ATOM 0 H ARG A 9 50.881 5.720 -1.940 1.00 0.00 H new ATOM 0 HA ARG A 9 48.855 7.541 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.793 6.503 -5.004 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.947 5.054 -4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.234 6.113 -5.708 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.896 6.737 -4.106 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.199 8.806 -4.610 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.618 8.178 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 9 45.719 8.127 -5.918 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.420 10.844 -4.746 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.418 11.866 -6.187 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.623 9.169 -8.403 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.532 10.926 -8.240 1.00 0.00 H new ATOM 193 N ARG A 10 49.041 5.158 -0.903 1.00 0.00 N ATOM 194 CA ARG A 10 48.368 4.270 0.045 1.00 0.00 C ATOM 195 C ARG A 10 46.976 4.821 0.378 1.00 0.00 C ATOM 196 O ARG A 10 45.990 4.462 -0.267 1.00 0.00 O ATOM 197 CB ARG A 10 49.215 4.110 1.331 1.00 0.00 C ATOM 198 CG ARG A 10 50.047 5.376 1.582 1.00 0.00 C ATOM 199 CD ARG A 10 50.613 5.348 3.004 1.00 0.00 C ATOM 200 NE ARG A 10 51.179 3.998 3.283 1.00 0.00 N ATOM 201 CZ ARG A 10 51.500 3.663 4.503 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.697 2.409 4.804 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.622 4.582 5.421 1.00 0.00 N ATOM 0 H ARG A 10 49.999 5.404 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 10 48.255 3.286 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.562 3.921 2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.874 3.247 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.859 5.438 0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.428 6.263 1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.386 6.109 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.829 5.582 3.724 1.00 0.00 H new ATOM 0 HE ARG A 10 51.316 3.335 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.600 1.691 4.086 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.948 2.147 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.467 5.562 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.873 4.320 6.374 1.00 0.00 H new ATOM 217 N ILE A 11 46.904 5.699 1.377 1.00 0.00 N ATOM 218 CA ILE A 11 45.631 6.300 1.776 1.00 0.00 C ATOM 219 C ILE A 11 45.387 7.584 0.990 1.00 0.00 C ATOM 220 O ILE A 11 44.282 8.123 0.996 1.00 0.00 O ATOM 221 CB ILE A 11 45.622 6.632 3.286 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.902 7.417 3.649 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.558 5.326 4.089 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.734 8.123 5.001 1.00 0.00 C ATOM 0 H ILE A 11 47.708 6.009 1.923 1.00 0.00 H new ATOM 0 HA ILE A 11 44.843 5.577 1.565 1.00 0.00 H new ATOM 0 HB ILE A 11 44.752 7.244 3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.753 6.737 3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.118 8.151 2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.551 5.554 5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.650 4.783 3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.428 4.712 3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.645 8.671 5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.896 8.818 4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.541 7.382 5.777 1.00 0.00 H new ATOM 236 N GLY A 12 46.424 8.067 0.310 1.00 0.00 N ATOM 237 CA GLY A 12 46.297 9.277 -0.477 1.00 0.00 C ATOM 238 C GLY A 12 45.147 9.165 -1.447 1.00 0.00 C ATOM 239 O GLY A 12 44.374 10.106 -1.630 1.00 0.00 O ATOM 0 H GLY A 12 47.350 7.640 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.141 10.131 0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.223 9.461 -1.023 1.00 0.00 H new ATOM 243 N LYS A 13 45.020 7.990 -2.054 1.00 0.00 N ATOM 244 CA LYS A 13 43.936 7.730 -2.998 1.00 0.00 C ATOM 245 C LYS A 13 42.606 8.233 -2.440 1.00 0.00 C ATOM 246 O LYS A 13 41.628 8.383 -3.170 1.00 0.00 O ATOM 247 CB LYS A 13 43.834 6.224 -3.244 1.00 0.00 C ATOM 248 CG LYS A 13 42.802 5.943 -4.340 1.00 0.00 C ATOM 249 CD LYS A 13 42.914 4.481 -4.791 1.00 0.00 C ATOM 250 CE LYS A 13 42.750 3.545 -3.584 1.00 0.00 C ATOM 251 NZ LYS A 13 41.652 4.044 -2.709 1.00 0.00 N ATOM 0 H LYS A 13 45.653 7.203 -1.910 1.00 0.00 H new ATOM 0 HA LYS A 13 44.150 8.253 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.806 5.828 -3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.548 5.715 -2.324 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.797 6.143 -3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.966 6.609 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.150 4.263 -5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.881 4.311 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 13 42.527 2.533 -3.923 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.682 3.494 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.256 3.252 -2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.027 4.761 -2.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 40.905 4.467 -3.296 1.00 0.00 H new ATOM 265 N GLY A 14 42.579 8.482 -1.129 1.00 0.00 N ATOM 266 CA GLY A 14 41.380 8.959 -0.454 1.00 0.00 C ATOM 267 C GLY A 14 41.444 10.441 -0.134 1.00 0.00 C ATOM 268 O GLY A 14 40.455 11.155 -0.299 1.00 0.00 O ATOM 0 H GLY A 14 43.383 8.359 -0.514 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.511 8.763 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.239 8.397 0.469 1.00 0.00 H new ATOM 272 N VAL A 15 42.608 10.911 0.337 1.00 0.00 N ATOM 273 CA VAL A 15 42.774 12.332 0.691 1.00 0.00 C ATOM 274 C VAL A 15 43.608 13.069 -0.354 1.00 0.00 C ATOM 275 O VAL A 15 43.309 14.213 -0.700 1.00 0.00 O ATOM 276 CB VAL A 15 43.455 12.486 2.067 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.500 12.011 3.163 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.734 11.645 2.115 1.00 0.00 C ATOM 0 H VAL A 15 43.440 10.338 0.481 1.00 0.00 H new ATOM 0 HA VAL A 15 41.775 12.767 0.729 1.00 0.00 H new ATOM 0 HB VAL A 15 43.707 13.535 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.980 12.119 4.136 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.590 12.611 3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.248 10.964 2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.208 11.760 3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.486 10.596 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.419 11.980 1.336 1.00 0.00 H new ATOM 288 N LYS A 16 44.657 12.424 -0.849 1.00 0.00 N ATOM 289 CA LYS A 16 45.521 13.050 -1.844 1.00 0.00 C ATOM 290 C LYS A 16 44.729 13.427 -3.093 1.00 0.00 C ATOM 291 O LYS A 16 44.795 14.566 -3.557 1.00 0.00 O ATOM 292 CB LYS A 16 46.664 12.107 -2.220 1.00 0.00 C ATOM 293 CG LYS A 16 47.653 12.839 -3.134 1.00 0.00 C ATOM 294 CD LYS A 16 48.894 11.970 -3.352 1.00 0.00 C ATOM 295 CE LYS A 16 49.976 12.793 -4.054 1.00 0.00 C ATOM 296 NZ LYS A 16 51.153 11.925 -4.338 1.00 0.00 N ATOM 0 H LYS A 16 44.929 11.478 -0.582 1.00 0.00 H new ATOM 0 HA LYS A 16 45.935 13.960 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.173 11.759 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.270 11.225 -2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.181 13.063 -4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.938 13.792 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.265 11.601 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.639 11.097 -3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.586 13.210 -4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.273 13.633 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.721 12.348 -5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.735 11.837 -3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.826 10.983 -4.632 1.00 0.00 H new ATOM 310 N ILE A 17 43.976 12.472 -3.637 1.00 0.00 N ATOM 311 CA ILE A 17 43.178 12.734 -4.834 1.00 0.00 C ATOM 312 C ILE A 17 41.943 13.570 -4.472 1.00 0.00 C ATOM 313 O ILE A 17 40.999 13.681 -5.254 1.00 0.00 O ATOM 314 CB ILE A 17 42.750 11.394 -5.513 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.402 11.630 -7.010 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.538 10.786 -4.785 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.668 11.553 -7.876 1.00 0.00 C ATOM 0 H ILE A 17 43.902 11.522 -3.274 1.00 0.00 H new ATOM 0 HA ILE A 17 43.787 13.296 -5.542 1.00 0.00 H new ATOM 0 HB ILE A 17 43.586 10.697 -5.451 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.680 10.884 -7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.931 12.606 -7.130 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.252 9.853 -5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.799 10.589 -3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.703 11.485 -4.823 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.405 11.721 -8.920 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.377 12.316 -7.553 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.122 10.568 -7.770 1.00 0.00 H new ATOM 329 N ILE A 18 41.964 14.155 -3.277 1.00 0.00 N ATOM 330 CA ILE A 18 40.853 14.979 -2.810 1.00 0.00 C ATOM 331 C ILE A 18 39.578 14.147 -2.703 1.00 0.00 C ATOM 332 O ILE A 18 38.988 13.761 -3.713 1.00 0.00 O ATOM 333 CB ILE A 18 40.598 16.168 -3.762 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.937 16.834 -4.108 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.673 17.188 -3.081 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.699 18.087 -4.962 1.00 0.00 C ATOM 0 H ILE A 18 42.736 14.074 -2.616 1.00 0.00 H new ATOM 0 HA ILE A 18 41.125 15.364 -1.827 1.00 0.00 H new ATOM 0 HB ILE A 18 40.122 15.809 -4.675 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.465 17.103 -3.193 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.572 16.132 -4.648 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.495 18.025 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.724 16.712 -2.836 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.143 17.552 -2.167 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.656 18.551 -5.201 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.190 17.807 -5.885 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.082 18.794 -4.407 1.00 0.00 H new ATOM 348 N GLY A 19 39.159 13.874 -1.470 1.00 0.00 N ATOM 349 CA GLY A 19 37.959 13.091 -1.238 1.00 0.00 C ATOM 350 C GLY A 19 37.490 13.190 0.200 1.00 0.00 C ATOM 351 O GLY A 19 36.669 14.043 0.538 1.00 0.00 O ATOM 0 H GLY A 19 39.634 14.184 -0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.167 13.435 -1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.153 12.047 -1.486 1.00 0.00 H new ATOM 355 N GLY A 20 38.016 12.315 1.050 1.00 0.00 N ATOM 356 CA GLY A 20 37.644 12.315 2.454 1.00 0.00 C ATOM 357 C GLY A 20 38.259 13.482 3.202 1.00 0.00 C ATOM 358 O GLY A 20 37.788 13.861 4.274 1.00 0.00 O ATOM 0 H GLY A 20 38.697 11.602 0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.558 12.359 2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.963 11.380 2.914 1.00 0.00 H new ATOM 362 N ALA A 21 39.317 14.051 2.634 1.00 0.00 N ATOM 363 CA ALA A 21 39.993 15.182 3.263 1.00 0.00 C ATOM 364 C ALA A 21 38.987 16.262 3.650 1.00 0.00 C ATOM 365 O ALA A 21 38.795 16.548 4.831 1.00 0.00 O ATOM 366 CB ALA A 21 41.029 15.757 2.309 1.00 0.00 C ATOM 0 H ALA A 21 39.723 13.752 1.747 1.00 0.00 H new ATOM 0 HA ALA A 21 40.489 14.832 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 21 41.531 16.601 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.763 14.989 2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.536 16.093 1.397 1.00 0.00 H new ATOM 372 N ALA A 22 38.348 16.856 2.647 1.00 0.00 N ATOM 373 CA ALA A 22 37.364 17.901 2.896 1.00 0.00 C ATOM 374 C ALA A 22 36.190 17.348 3.698 1.00 0.00 C ATOM 375 O ALA A 22 35.745 17.960 4.669 1.00 0.00 O ATOM 376 CB ALA A 22 36.867 18.467 1.575 1.00 0.00 C ATOM 0 H ALA A 22 38.493 16.633 1.662 1.00 0.00 H new ATOM 0 HA ALA A 22 37.837 18.696 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.131 19.248 1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.706 18.887 1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.407 17.672 0.989 1.00 0.00 H new ATOM 382 N LEU A 23 35.692 16.185 3.284 1.00 0.00 N ATOM 383 CA LEU A 23 34.567 15.550 3.967 1.00 0.00 C ATOM 384 C LEU A 23 35.052 14.773 5.191 1.00 0.00 C ATOM 385 O LEU A 23 36.116 15.062 5.738 1.00 0.00 O ATOM 386 CB LEU A 23 33.844 14.600 3.002 1.00 0.00 C ATOM 387 CG LEU A 23 33.715 15.256 1.622 1.00 0.00 C ATOM 388 CD1 LEU A 23 32.906 14.339 0.701 1.00 0.00 C ATOM 389 CD2 LEU A 23 33.002 16.610 1.752 1.00 0.00 C ATOM 0 H LEU A 23 36.048 15.665 2.482 1.00 0.00 H new ATOM 0 HA LEU A 23 33.877 16.326 4.298 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.395 13.663 2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.856 14.355 3.391 1.00 0.00 H new ATOM 0 HG LEU A 23 34.709 15.415 1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.812 14.802 -0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.415 13.380 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 23 31.914 14.181 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.914 17.071 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.008 16.459 2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.578 17.263 2.408 1.00 0.00 H new ATOM 401 N ASP A 24 34.265 13.785 5.610 1.00 0.00 N ATOM 402 CA ASP A 24 34.626 12.969 6.767 1.00 0.00 C ATOM 403 C ASP A 24 34.927 13.847 7.977 1.00 0.00 C ATOM 404 O ASP A 24 35.420 13.369 8.999 1.00 0.00 O ATOM 405 CB ASP A 24 35.850 12.118 6.436 1.00 0.00 C ATOM 406 CG ASP A 24 35.478 11.068 5.386 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.295 10.877 5.161 1.00 0.00 O ATOM 408 OD2 ASP A 24 36.384 10.475 4.824 1.00 0.00 O ATOM 0 H ASP A 24 33.380 13.531 5.170 1.00 0.00 H new ATOM 0 HA ASP A 24 33.783 12.322 7.008 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.655 12.751 6.062 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.220 11.630 7.337 1.00 0.00 H new ATOM 413 N HIS A 25 34.622 15.134 7.853 1.00 0.00 N ATOM 414 CA HIS A 25 34.853 16.088 8.935 1.00 0.00 C ATOM 415 C HIS A 25 33.903 17.267 8.779 1.00 0.00 C ATOM 416 O HIS A 25 34.326 18.421 8.730 1.00 0.00 O ATOM 417 CB HIS A 25 36.300 16.583 8.902 1.00 0.00 C ATOM 418 CG HIS A 25 37.226 15.448 9.246 1.00 0.00 C ATOM 419 ND1 HIS A 25 37.160 14.783 10.460 1.00 0.00 N ATOM 420 CD2 HIS A 25 38.244 14.852 8.544 1.00 0.00 C ATOM 421 CE1 HIS A 25 38.114 13.833 10.453 1.00 0.00 C ATOM 422 NE2 HIS A 25 38.804 13.832 9.309 1.00 0.00 N ATOM 0 H HIS A 25 34.213 15.543 7.013 1.00 0.00 H new ATOM 0 HA HIS A 25 34.672 15.596 9.891 1.00 0.00 H new ATOM 0 HB2 HIS A 25 36.539 16.975 7.913 1.00 0.00 H new ATOM 0 HB3 HIS A 25 36.432 17.401 9.610 1.00 0.00 H new ATOM 0 HD2 HIS A 25 38.562 15.131 7.550 1.00 0.00 H new ATOM 0 HE1 HIS A 25 38.299 13.154 11.272 1.00 0.00 H new ATOM 0 HE2 HIS A 25 39.575 13.216 9.051 1.00 0.00 H new ATOM 430 N LEU A 26 32.615 16.957 8.686 1.00 0.00 N ATOM 431 CA LEU A 26 31.594 17.984 8.514 1.00 0.00 C ATOM 432 C LEU A 26 31.309 18.686 9.842 1.00 0.00 C ATOM 433 O LEU A 26 31.125 18.037 10.872 1.00 0.00 O ATOM 434 CB LEU A 26 30.305 17.346 7.962 1.00 0.00 C ATOM 435 CG LEU A 26 30.655 16.231 6.965 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.367 15.708 6.324 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.586 16.774 5.869 1.00 0.00 C ATOM 0 H LEU A 26 32.253 16.004 8.727 1.00 0.00 H new ATOM 0 HA LEU A 26 31.958 18.728 7.805 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.711 16.940 8.781 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.695 18.105 7.472 1.00 0.00 H new ATOM 0 HG LEU A 26 31.162 15.424 7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.609 14.916 5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.709 15.313 7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.864 16.522 5.801 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.827 15.975 5.168 1.00 0.00 H new ATOM 0 HD22 LEU A 26 31.088 17.585 5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 26 32.504 17.148 6.323 1.00 0.00 H new TER 449 LEU A 26