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+ 169:sc= -0.0833 (180deg=-0.0941) USER MOD Single : A 4 LYS NZ :NH3+ -148:sc= -0.103 (180deg=-0.658) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= -0.14 (180deg=-1.14) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0485 (180deg=-0.683) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.781 3.058 -2.483 1.00 0.00 N ATOM 2 CA GLY A 1 56.942 2.234 -2.761 1.00 0.00 C ATOM 3 C GLY A 1 58.039 2.435 -1.732 1.00 0.00 C ATOM 4 O GLY A 1 59.149 1.926 -1.889 1.00 0.00 O ATOM 0 H1 GLY A 1 55.136 3.035 -3.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.290 2.693 -1.642 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.084 4.037 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.647 1.185 -2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.327 2.472 -3.753 1.00 0.00 H new ATOM 10 N ARG A 2 57.724 3.182 -0.679 1.00 0.00 N ATOM 11 CA ARG A 2 58.690 3.451 0.382 1.00 0.00 C ATOM 12 C ARG A 2 59.848 4.297 -0.153 1.00 0.00 C ATOM 13 O ARG A 2 60.743 4.689 0.596 1.00 0.00 O ATOM 14 CB ARG A 2 59.221 2.124 0.956 1.00 0.00 C ATOM 15 CG ARG A 2 59.780 2.340 2.368 1.00 0.00 C ATOM 16 CD ARG A 2 60.348 1.022 2.898 1.00 0.00 C ATOM 17 NE ARG A 2 60.909 1.237 4.263 1.00 0.00 N ATOM 18 CZ ARG A 2 60.109 1.474 5.266 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.374 0.513 5.756 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.043 2.672 5.780 1.00 0.00 N ATOM 0 H ARG A 2 56.810 3.611 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 2 58.194 4.008 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.420 1.386 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.000 1.725 0.306 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.558 3.103 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.994 2.702 3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.566 0.263 2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.124 0.652 2.228 1.00 0.00 H new ATOM 0 HE ARG A 2 61.917 1.199 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 2 59.425 -0.423 5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.749 0.698 6.540 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.617 3.423 5.397 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.417 2.857 6.564 1.00 0.00 H new ATOM 34 N ARG A 3 59.820 4.580 -1.452 1.00 0.00 N ATOM 35 CA ARG A 3 60.868 5.382 -2.072 1.00 0.00 C ATOM 36 C ARG A 3 60.785 6.827 -1.592 1.00 0.00 C ATOM 37 O ARG A 3 61.751 7.584 -1.696 1.00 0.00 O ATOM 38 CB ARG A 3 60.728 5.337 -3.596 1.00 0.00 C ATOM 39 CG ARG A 3 61.935 6.019 -4.245 1.00 0.00 C ATOM 40 CD ARG A 3 61.873 5.828 -5.761 1.00 0.00 C ATOM 41 NE ARG A 3 62.054 4.386 -6.090 1.00 0.00 N ATOM 42 CZ ARG A 3 62.121 4.006 -7.336 1.00 0.00 C ATOM 43 NH1 ARG A 3 63.174 4.292 -8.051 1.00 0.00 N ATOM 44 NH2 ARG A 3 61.132 3.341 -7.869 1.00 0.00 N ATOM 0 H ARG A 3 59.089 4.268 -2.091 1.00 0.00 H new ATOM 0 HA ARG A 3 61.836 4.970 -1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 3 60.657 4.303 -3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.808 5.836 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.941 7.081 -4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 3 62.860 5.597 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.915 6.181 -6.144 1.00 0.00 H new ATOM 0 HD3 ARG A 3 62.648 6.422 -6.245 1.00 0.00 H new ATOM 0 HE ARG A 3 62.125 3.697 -5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 3 63.946 4.813 -7.636 1.00 0.00 H new ATOM 0 HH12 ARG A 3 63.225 3.994 -9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.307 3.119 -7.311 1.00 0.00 H new ATOM 0 HH22 ARG A 3 61.184 3.044 -8.843 1.00 0.00 H new ATOM 58 N LYS A 4 59.620 7.205 -1.063 1.00 0.00 N ATOM 59 CA LYS A 4 59.401 8.566 -0.563 1.00 0.00 C ATOM 60 C LYS A 4 58.688 8.530 0.786 1.00 0.00 C ATOM 61 O LYS A 4 57.838 9.371 1.073 1.00 0.00 O ATOM 62 CB LYS A 4 58.559 9.354 -1.567 1.00 0.00 C ATOM 63 CG LYS A 4 59.147 9.181 -2.970 1.00 0.00 C ATOM 64 CD LYS A 4 58.365 10.042 -3.964 1.00 0.00 C ATOM 65 CE LYS A 4 58.866 9.765 -5.383 1.00 0.00 C ATOM 66 NZ LYS A 4 60.341 9.972 -5.438 1.00 0.00 N ATOM 0 H LYS A 4 58.813 6.589 -0.969 1.00 0.00 H new ATOM 0 HA LYS A 4 60.368 9.052 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.527 9.003 -1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.542 10.409 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 4 60.198 9.469 -2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.103 8.133 -3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.300 9.821 -3.893 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.488 11.098 -3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.620 8.744 -5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.368 10.427 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 60.608 10.319 -6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.620 10.671 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.825 9.071 -5.251 1.00 0.00 H new ATOM 80 N ARG A 5 59.048 7.551 1.610 1.00 0.00 N ATOM 81 CA ARG A 5 58.442 7.414 2.930 1.00 0.00 C ATOM 82 C ARG A 5 56.920 7.353 2.821 1.00 0.00 C ATOM 83 O ARG A 5 56.373 7.110 1.745 1.00 0.00 O ATOM 84 CB ARG A 5 58.852 8.593 3.820 1.00 0.00 C ATOM 85 CG ARG A 5 60.344 8.891 3.633 1.00 0.00 C ATOM 86 CD ARG A 5 61.172 7.633 3.924 1.00 0.00 C ATOM 87 NE ARG A 5 62.597 8.018 4.124 1.00 0.00 N ATOM 88 CZ ARG A 5 63.484 7.109 4.421 1.00 0.00 C ATOM 89 NH1 ARG A 5 64.662 7.465 4.854 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.192 5.844 4.285 1.00 0.00 N ATOM 0 H ARG A 5 59.751 6.846 1.390 1.00 0.00 H new ATOM 0 HA ARG A 5 58.796 6.485 3.377 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.262 9.474 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.646 8.360 4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.530 9.231 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.648 9.698 4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.791 7.130 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.086 6.928 3.097 1.00 0.00 H new ATOM 0 HE ARG A 5 62.879 8.993 4.029 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.889 8.454 4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 5 65.356 6.755 5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.271 5.567 3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.885 5.133 4.517 1.00 0.00 H new ATOM 104 N LYS A 6 56.243 7.575 3.945 1.00 0.00 N ATOM 105 CA LYS A 6 54.785 7.544 3.967 1.00 0.00 C ATOM 106 C LYS A 6 54.221 8.664 3.096 1.00 0.00 C ATOM 107 O LYS A 6 54.124 9.813 3.530 1.00 0.00 O ATOM 108 CB LYS A 6 54.278 7.700 5.412 1.00 0.00 C ATOM 109 CG LYS A 6 54.435 6.378 6.176 1.00 0.00 C ATOM 110 CD LYS A 6 55.910 5.948 6.195 1.00 0.00 C ATOM 111 CE LYS A 6 56.130 4.894 7.284 1.00 0.00 C ATOM 112 NZ LYS A 6 55.820 5.487 8.617 1.00 0.00 N ATOM 0 H LYS A 6 56.678 7.777 4.845 1.00 0.00 H new ATOM 0 HA LYS A 6 54.448 6.586 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.836 8.489 5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.231 8.003 5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.069 6.494 7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 6 53.829 5.604 5.706 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.193 5.544 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.548 6.813 6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.493 4.028 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.161 4.541 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.589 5.268 9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.726 6.519 8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.929 5.088 8.975 1.00 0.00 H new ATOM 126 N TRP A 7 53.846 8.319 1.871 1.00 0.00 N ATOM 127 CA TRP A 7 53.287 9.297 0.947 1.00 0.00 C ATOM 128 C TRP A 7 52.637 8.591 -0.240 1.00 0.00 C ATOM 129 O TRP A 7 51.426 8.370 -0.241 1.00 0.00 O ATOM 130 CB TRP A 7 54.385 10.247 0.461 1.00 0.00 C ATOM 131 CG TRP A 7 53.791 11.272 -0.452 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.923 11.282 -1.799 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.978 12.431 -0.109 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.241 12.374 -2.310 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.642 13.116 -1.312 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.500 12.955 1.119 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.858 14.283 -1.298 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.710 14.130 1.138 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.390 14.792 -0.070 1.00 0.00 C ATOM 0 H TRP A 7 53.918 7.373 1.495 1.00 0.00 H new ATOM 0 HA TRP A 7 52.525 9.877 1.467 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.861 10.735 1.312 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.161 9.686 -0.060 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.471 10.556 -2.381 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.188 12.602 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.740 12.455 2.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.616 14.786 -2.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.351 14.522 2.078 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.787 15.688 -0.051 1.00 0.00 H new ATOM 150 N LEU A 8 53.459 8.226 -1.235 1.00 0.00 N ATOM 151 CA LEU A 8 52.998 7.524 -2.447 1.00 0.00 C ATOM 152 C LEU A 8 51.514 7.778 -2.743 1.00 0.00 C ATOM 153 O LEU A 8 51.147 8.844 -3.236 1.00 0.00 O ATOM 154 CB LEU A 8 53.266 6.005 -2.325 1.00 0.00 C ATOM 155 CG LEU A 8 52.840 5.472 -0.928 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.361 4.016 -1.043 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.026 5.528 0.058 1.00 0.00 C ATOM 0 H LEU A 8 54.463 8.408 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 8 53.568 7.926 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.719 5.472 -3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.325 5.805 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 8 52.031 6.101 -0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.065 3.652 -0.059 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.508 3.966 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.170 3.397 -1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.709 5.151 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.843 4.914 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.365 6.559 0.161 1.00 0.00 H new ATOM 169 N ARG A 9 50.668 6.793 -2.444 1.00 0.00 N ATOM 170 CA ARG A 9 49.235 6.936 -2.693 1.00 0.00 C ATOM 171 C ARG A 9 48.448 5.807 -2.028 1.00 0.00 C ATOM 172 O ARG A 9 47.398 5.400 -2.525 1.00 0.00 O ATOM 173 CB ARG A 9 48.970 6.941 -4.213 1.00 0.00 C ATOM 174 CG ARG A 9 47.633 7.655 -4.534 1.00 0.00 C ATOM 175 CD ARG A 9 47.864 9.162 -4.712 1.00 0.00 C ATOM 176 NE ARG A 9 48.806 9.389 -5.843 1.00 0.00 N ATOM 177 CZ ARG A 9 48.460 9.054 -7.058 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.198 8.999 -7.385 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.376 8.773 -7.943 1.00 0.00 N ATOM 0 H ARG A 9 50.944 5.900 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 9 48.902 7.880 -2.263 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.789 7.443 -4.728 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.940 5.917 -4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.198 7.237 -5.442 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.918 7.482 -3.730 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.917 9.666 -4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.270 9.589 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 9 49.721 9.806 -5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.482 9.217 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.928 8.738 -8.333 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.362 8.815 -7.687 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.106 8.512 -8.891 1.00 0.00 H new ATOM 193 N ARG A 10 48.949 5.309 -0.899 1.00 0.00 N ATOM 194 CA ARG A 10 48.257 4.239 -0.189 1.00 0.00 C ATOM 195 C ARG A 10 46.805 4.653 0.063 1.00 0.00 C ATOM 196 O ARG A 10 45.927 4.400 -0.762 1.00 0.00 O ATOM 197 CB ARG A 10 48.972 3.923 1.147 1.00 0.00 C ATOM 198 CG ARG A 10 49.648 5.190 1.700 1.00 0.00 C ATOM 199 CD ARG A 10 49.970 5.003 3.186 1.00 0.00 C ATOM 200 NE ARG A 10 50.667 3.699 3.382 1.00 0.00 N ATOM 201 CZ ARG A 10 51.074 3.347 4.570 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.664 2.196 4.744 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.893 4.147 5.587 1.00 0.00 N ATOM 0 H ARG A 10 49.816 5.623 -0.463 1.00 0.00 H new ATOM 0 HA ARG A 10 48.271 3.336 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.253 3.540 1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.717 3.142 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.562 5.397 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.992 6.050 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.599 5.821 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.053 5.030 3.774 1.00 0.00 H new ATOM 0 HE ARG A 10 50.826 3.082 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.807 1.571 3.951 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.982 1.921 5.673 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.433 5.047 5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.212 3.871 6.516 1.00 0.00 H new ATOM 217 N ILE A 11 46.565 5.304 1.197 1.00 0.00 N ATOM 218 CA ILE A 11 45.224 5.766 1.541 1.00 0.00 C ATOM 219 C ILE A 11 44.956 7.114 0.879 1.00 0.00 C ATOM 220 O ILE A 11 43.813 7.560 0.795 1.00 0.00 O ATOM 221 CB ILE A 11 45.072 5.918 3.069 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.629 6.339 3.403 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.062 6.974 3.576 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.364 6.184 4.905 1.00 0.00 C ATOM 0 H ILE A 11 47.279 5.523 1.892 1.00 0.00 H new ATOM 0 HA ILE A 11 44.507 5.026 1.185 1.00 0.00 H new ATOM 0 HB ILE A 11 45.285 4.967 3.557 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.466 7.374 3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.925 5.729 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.956 7.083 4.655 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.079 6.662 3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.855 7.929 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.340 6.485 5.127 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.507 5.143 5.194 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.057 6.814 5.464 1.00 0.00 H new ATOM 236 N GLY A 12 46.021 7.755 0.399 1.00 0.00 N ATOM 237 CA GLY A 12 45.884 9.042 -0.258 1.00 0.00 C ATOM 238 C GLY A 12 44.854 8.993 -1.362 1.00 0.00 C ATOM 239 O GLY A 12 43.990 9.864 -1.454 1.00 0.00 O ATOM 0 H GLY A 12 46.977 7.404 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.598 9.797 0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.846 9.346 -0.670 1.00 0.00 H new ATOM 243 N LYS A 13 44.928 7.960 -2.195 1.00 0.00 N ATOM 244 CA LYS A 13 43.966 7.798 -3.288 1.00 0.00 C ATOM 245 C LYS A 13 42.545 8.083 -2.793 1.00 0.00 C ATOM 246 O LYS A 13 41.639 8.348 -3.584 1.00 0.00 O ATOM 247 CB LYS A 13 44.036 6.368 -3.832 1.00 0.00 C ATOM 248 CG LYS A 13 43.001 6.186 -4.949 1.00 0.00 C ATOM 249 CD LYS A 13 43.271 4.874 -5.697 1.00 0.00 C ATOM 250 CE LYS A 13 43.289 3.698 -4.711 1.00 0.00 C ATOM 251 NZ LYS A 13 43.086 2.426 -5.460 1.00 0.00 N ATOM 0 H LYS A 13 45.635 7.227 -2.139 1.00 0.00 H new ATOM 0 HA LYS A 13 44.216 8.504 -4.080 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.036 6.163 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.848 5.654 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.996 6.175 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.048 7.027 -5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.503 4.713 -6.453 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.225 4.935 -6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.238 3.671 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.505 3.823 -3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.098 1.626 -4.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.170 2.455 -5.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.849 2.308 -6.157 1.00 0.00 H new ATOM 265 N GLY A 14 42.369 8.026 -1.471 1.00 0.00 N ATOM 266 CA GLY A 14 41.077 8.272 -0.847 1.00 0.00 C ATOM 267 C GLY A 14 40.937 9.701 -0.350 1.00 0.00 C ATOM 268 O GLY A 14 39.890 10.322 -0.534 1.00 0.00 O ATOM 0 H GLY A 14 43.116 7.809 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.284 8.060 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.943 7.585 -0.012 1.00 0.00 H new ATOM 272 N VAL A 15 41.991 10.230 0.291 1.00 0.00 N ATOM 273 CA VAL A 15 41.957 11.606 0.820 1.00 0.00 C ATOM 274 C VAL A 15 42.789 12.545 -0.051 1.00 0.00 C ATOM 275 O VAL A 15 42.369 13.665 -0.343 1.00 0.00 O ATOM 276 CB VAL A 15 42.492 11.661 2.270 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.491 10.981 3.207 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.838 10.938 2.366 1.00 0.00 C ATOM 0 H VAL A 15 42.868 9.735 0.455 1.00 0.00 H new ATOM 0 HA VAL A 15 40.916 11.928 0.810 1.00 0.00 H new ATOM 0 HB VAL A 15 42.624 12.704 2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.866 11.019 4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.533 11.498 3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.360 9.941 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.203 10.984 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.713 9.896 2.072 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.557 11.418 1.703 1.00 0.00 H new ATOM 288 N LYS A 16 43.966 12.089 -0.464 1.00 0.00 N ATOM 289 CA LYS A 16 44.840 12.905 -1.301 1.00 0.00 C ATOM 290 C LYS A 16 44.108 13.334 -2.569 1.00 0.00 C ATOM 291 O LYS A 16 44.305 14.444 -3.064 1.00 0.00 O ATOM 292 CB LYS A 16 46.106 12.106 -1.663 1.00 0.00 C ATOM 293 CG LYS A 16 47.176 13.013 -2.343 1.00 0.00 C ATOM 294 CD LYS A 16 47.067 12.950 -3.876 1.00 0.00 C ATOM 295 CE LYS A 16 48.247 13.700 -4.497 1.00 0.00 C ATOM 296 NZ LYS A 16 48.298 15.085 -3.948 1.00 0.00 N ATOM 0 H LYS A 16 44.336 11.166 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 16 45.128 13.799 -0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.526 11.659 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.842 11.287 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.049 14.043 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 16 48.173 12.698 -2.034 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.064 11.912 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.126 13.393 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.179 13.177 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.142 13.731 -5.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.882 15.683 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.335 15.475 -3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.713 15.065 -2.994 1.00 0.00 H new ATOM 310 N ILE A 17 43.265 12.449 -3.092 1.00 0.00 N ATOM 311 CA ILE A 17 42.509 12.750 -4.306 1.00 0.00 C ATOM 312 C ILE A 17 41.522 13.894 -4.046 1.00 0.00 C ATOM 313 O ILE A 17 40.762 14.288 -4.929 1.00 0.00 O ATOM 314 CB ILE A 17 41.746 11.491 -4.798 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.229 11.705 -6.238 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.570 11.190 -3.856 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.791 10.368 -6.848 1.00 0.00 C ATOM 0 H ILE A 17 43.088 11.524 -2.699 1.00 0.00 H new ATOM 0 HA ILE A 17 43.211 13.057 -5.082 1.00 0.00 H new ATOM 0 HB ILE A 17 42.431 10.643 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.391 12.402 -6.231 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.012 12.153 -6.850 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.039 10.305 -4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.947 11.011 -2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.888 12.040 -3.842 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.429 10.532 -7.863 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.639 9.684 -6.872 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.993 9.936 -6.244 1.00 0.00 H new ATOM 329 N ILE A 18 41.549 14.423 -2.825 1.00 0.00 N ATOM 330 CA ILE A 18 40.661 15.518 -2.447 1.00 0.00 C ATOM 331 C ILE A 18 39.204 15.071 -2.517 1.00 0.00 C ATOM 332 O ILE A 18 38.547 15.210 -3.549 1.00 0.00 O ATOM 333 CB ILE A 18 40.857 16.748 -3.362 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.359 17.024 -3.524 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.172 17.973 -2.738 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.576 18.301 -4.346 1.00 0.00 C ATOM 0 H ILE A 18 42.175 14.112 -2.082 1.00 0.00 H new ATOM 0 HA ILE A 18 40.912 15.800 -1.424 1.00 0.00 H new ATOM 0 HB ILE A 18 40.414 16.550 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.825 17.130 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.841 16.179 -4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.313 18.838 -3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.106 17.775 -2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.610 18.177 -1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.645 18.487 -4.454 1.00 0.00 H new ATOM 0 HD12 ILE A 18 42.127 18.180 -5.332 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.111 19.145 -3.837 1.00 0.00 H new ATOM 348 N GLY A 19 38.710 14.537 -1.407 1.00 0.00 N ATOM 349 CA GLY A 19 37.338 14.072 -1.334 1.00 0.00 C ATOM 350 C GLY A 19 36.944 13.735 0.090 1.00 0.00 C ATOM 351 O GLY A 19 35.901 13.130 0.333 1.00 0.00 O ATOM 0 H GLY A 19 39.243 14.417 -0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.671 14.840 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.216 13.192 -1.965 1.00 0.00 H new ATOM 355 N GLY A 20 37.791 14.133 1.033 1.00 0.00 N ATOM 356 CA GLY A 20 37.537 13.876 2.437 1.00 0.00 C ATOM 357 C GLY A 20 38.507 14.629 3.327 1.00 0.00 C ATOM 358 O GLY A 20 38.894 15.756 3.019 1.00 0.00 O ATOM 0 H GLY A 20 38.659 14.635 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.516 14.168 2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.618 12.807 2.632 1.00 0.00 H new ATOM 362 N ALA A 21 38.903 14.004 4.431 1.00 0.00 N ATOM 363 CA ALA A 21 39.836 14.634 5.359 1.00 0.00 C ATOM 364 C ALA A 21 39.339 16.023 5.751 1.00 0.00 C ATOM 365 O ALA A 21 38.646 16.183 6.755 1.00 0.00 O ATOM 366 CB ALA A 21 41.212 14.735 4.719 1.00 0.00 C ATOM 0 H ALA A 21 38.596 13.070 4.704 1.00 0.00 H new ATOM 0 HA ALA A 21 39.904 14.022 6.258 1.00 0.00 H new ATOM 0 HB1 ALA A 21 41.904 15.206 5.417 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.572 13.737 4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 21 41.148 15.335 3.811 1.00 0.00 H new ATOM 372 N ALA A 22 39.694 17.022 4.948 1.00 0.00 N ATOM 373 CA ALA A 22 39.275 18.395 5.216 1.00 0.00 C ATOM 374 C ALA A 22 37.817 18.591 4.809 1.00 0.00 C ATOM 375 O ALA A 22 37.020 19.143 5.565 1.00 0.00 O ATOM 376 CB ALA A 22 40.161 19.362 4.446 1.00 0.00 C ATOM 0 H ALA A 22 40.267 16.909 4.112 1.00 0.00 H new ATOM 0 HA ALA A 22 39.371 18.591 6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.845 20.385 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 22 41.197 19.234 4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 22 40.077 19.161 3.378 1.00 0.00 H new ATOM 382 N LEU A 23 37.478 18.130 3.607 1.00 0.00 N ATOM 383 CA LEU A 23 36.112 18.253 3.100 1.00 0.00 C ATOM 384 C LEU A 23 35.221 17.168 3.698 1.00 0.00 C ATOM 385 O LEU A 23 34.799 16.244 3.003 1.00 0.00 O ATOM 386 CB LEU A 23 36.110 18.140 1.569 1.00 0.00 C ATOM 387 CG LEU A 23 37.270 18.956 0.984 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.200 18.905 -0.545 1.00 0.00 C ATOM 389 CD2 LEU A 23 37.173 20.416 1.455 1.00 0.00 C ATOM 0 H LEU A 23 38.126 17.670 2.968 1.00 0.00 H new ATOM 0 HA LEU A 23 35.720 19.228 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.203 17.095 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.162 18.501 1.170 1.00 0.00 H new ATOM 0 HG LEU A 23 38.216 18.535 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 23 38.022 19.483 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.276 17.870 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.252 19.325 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 23 38.000 20.989 1.036 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.228 20.844 1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.222 20.451 2.543 1.00 0.00 H new ATOM 401 N ASP A 24 34.940 17.287 4.990 1.00 0.00 N ATOM 402 CA ASP A 24 34.099 16.312 5.675 1.00 0.00 C ATOM 403 C ASP A 24 33.685 16.837 7.044 1.00 0.00 C ATOM 404 O ASP A 24 32.771 16.306 7.676 1.00 0.00 O ATOM 405 CB ASP A 24 34.856 14.992 5.839 1.00 0.00 C ATOM 406 CG ASP A 24 36.084 15.209 6.728 1.00 0.00 C ATOM 407 OD1 ASP A 24 36.798 14.248 6.962 1.00 0.00 O ATOM 408 OD2 ASP A 24 36.289 16.332 7.160 1.00 0.00 O ATOM 0 H ASP A 24 35.280 18.045 5.582 1.00 0.00 H new ATOM 0 HA ASP A 24 33.205 16.143 5.075 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.203 14.240 6.281 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.163 14.614 4.864 1.00 0.00 H new ATOM 413 N HIS A 25 34.365 17.885 7.498 1.00 0.00 N ATOM 414 CA HIS A 25 34.065 18.479 8.795 1.00 0.00 C ATOM 415 C HIS A 25 32.765 19.278 8.730 1.00 0.00 C ATOM 416 O HIS A 25 32.742 20.404 8.233 1.00 0.00 O ATOM 417 CB HIS A 25 35.211 19.398 9.223 1.00 0.00 C ATOM 418 CG HIS A 25 34.905 19.996 10.568 1.00 0.00 C ATOM 419 ND1 HIS A 25 35.043 21.351 10.822 1.00 0.00 N ATOM 420 CD2 HIS A 25 34.466 19.435 11.743 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.694 21.560 12.105 1.00 0.00 C ATOM 422 NE2 HIS A 25 34.335 20.426 12.711 1.00 0.00 N ATOM 0 H HIS A 25 35.124 18.338 6.989 1.00 0.00 H new ATOM 0 HA HIS A 25 33.949 17.678 9.525 1.00 0.00 H new ATOM 0 HB2 HIS A 25 36.144 18.836 9.268 1.00 0.00 H new ATOM 0 HB3 HIS A 25 35.351 20.189 8.486 1.00 0.00 H new ATOM 0 HD2 HIS A 25 34.255 18.386 11.892 1.00 0.00 H new ATOM 0 HE1 HIS A 25 34.703 22.527 12.586 1.00 0.00 H new ATOM 0 HE2 HIS A 25 34.030 20.311 13.677 1.00 0.00 H new ATOM 430 N LEU A 26 31.687 18.690 9.238 1.00 0.00 N ATOM 431 CA LEU A 26 30.391 19.361 9.233 1.00 0.00 C ATOM 432 C LEU A 26 30.384 20.518 10.230 1.00 0.00 C ATOM 433 O LEU A 26 30.933 21.586 9.959 1.00 0.00 O ATOM 434 CB LEU A 26 29.280 18.364 9.588 1.00 0.00 C ATOM 435 CG LEU A 26 29.498 17.044 8.837 1.00 0.00 C ATOM 436 CD1 LEU A 26 28.312 16.112 9.106 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.610 17.310 7.328 1.00 0.00 C ATOM 0 H LEU A 26 31.683 17.759 9.655 1.00 0.00 H new ATOM 0 HA LEU A 26 30.212 19.757 8.234 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.273 18.183 10.663 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.308 18.783 9.328 1.00 0.00 H new ATOM 0 HG LEU A 26 30.421 16.579 9.184 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.460 15.172 8.575 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.238 15.917 10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.393 16.583 8.759 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.765 16.367 6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.692 17.777 6.972 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.453 17.974 7.137 1.00 0.00 H new TER 449 LEU A 26