USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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+ 177:sc= -0.156 (180deg=-0.168) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -5.16! (180deg=-5.78!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= -0.14 (180deg=-0.93) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.519 5.901 -6.069 1.00 0.00 N ATOM 2 CA GLY A 1 57.297 7.119 -5.311 1.00 0.00 C ATOM 3 C GLY A 1 57.591 6.928 -3.836 1.00 0.00 C ATOM 4 O GLY A 1 57.488 7.867 -3.046 1.00 0.00 O ATOM 0 H1 GLY A 1 57.259 6.059 -7.063 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.523 5.635 -6.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.935 5.136 -5.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.929 7.914 -5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.263 7.441 -5.436 1.00 0.00 H new ATOM 10 N ARG A 2 57.963 5.708 -3.463 1.00 0.00 N ATOM 11 CA ARG A 2 58.276 5.404 -2.071 1.00 0.00 C ATOM 12 C ARG A 2 59.338 6.366 -1.547 1.00 0.00 C ATOM 13 O ARG A 2 59.529 6.499 -0.337 1.00 0.00 O ATOM 14 CB ARG A 2 58.782 3.964 -1.955 1.00 0.00 C ATOM 15 CG ARG A 2 58.862 3.556 -0.482 1.00 0.00 C ATOM 16 CD ARG A 2 59.219 2.071 -0.383 1.00 0.00 C ATOM 17 NE ARG A 2 59.327 1.679 1.050 1.00 0.00 N ATOM 18 CZ ARG A 2 59.617 0.447 1.368 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.127 0.178 2.539 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.397 -0.517 0.517 1.00 0.00 N ATOM 0 H ARG A 2 58.055 4.917 -4.101 1.00 0.00 H new ATOM 0 HA ARG A 2 57.371 5.518 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.114 3.290 -2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.764 3.876 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.612 4.156 0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.909 3.746 0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.457 1.469 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.161 1.878 -0.896 1.00 0.00 H new ATOM 0 HE ARG A 2 59.174 2.373 1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.299 0.931 3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.354 -0.785 2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.998 -0.308 -0.398 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.624 -1.480 0.767 1.00 0.00 H new ATOM 34 N ARG A 3 60.025 7.034 -2.467 1.00 0.00 N ATOM 35 CA ARG A 3 61.068 7.981 -2.091 1.00 0.00 C ATOM 36 C ARG A 3 60.498 9.097 -1.220 1.00 0.00 C ATOM 37 O ARG A 3 61.243 9.823 -0.564 1.00 0.00 O ATOM 38 CB ARG A 3 61.703 8.581 -3.346 1.00 0.00 C ATOM 39 CG ARG A 3 62.329 7.464 -4.183 1.00 0.00 C ATOM 40 CD ARG A 3 63.034 8.068 -5.399 1.00 0.00 C ATOM 41 NE ARG A 3 63.656 6.980 -6.203 1.00 0.00 N ATOM 42 CZ ARG A 3 64.447 7.274 -7.198 1.00 0.00 C ATOM 43 NH1 ARG A 3 65.355 6.420 -7.585 1.00 0.00 N ATOM 44 NH2 ARG A 3 64.331 8.423 -7.806 1.00 0.00 N ATOM 0 H ARG A 3 59.880 6.938 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 3 61.827 7.447 -1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 3 60.950 9.110 -3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 3 62.463 9.312 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 3 63.041 6.900 -3.581 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.559 6.763 -4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 3 62.320 8.623 -6.008 1.00 0.00 H new ATOM 0 HD3 ARG A 3 63.796 8.777 -5.076 1.00 0.00 H new ATOM 0 HE ARG A 3 63.464 6.004 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 3 65.446 5.522 -7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 3 65.973 6.650 -8.363 1.00 0.00 H new ATOM 0 HH21 ARG A 3 63.622 9.091 -7.503 1.00 0.00 H new ATOM 0 HH22 ARG A 3 64.949 8.653 -8.584 1.00 0.00 H new ATOM 58 N LYS A 4 59.170 9.231 -1.218 1.00 0.00 N ATOM 59 CA LYS A 4 58.513 10.265 -0.419 1.00 0.00 C ATOM 60 C LYS A 4 58.274 9.764 1.000 1.00 0.00 C ATOM 61 O LYS A 4 57.554 10.391 1.779 1.00 0.00 O ATOM 62 CB LYS A 4 57.177 10.643 -1.058 1.00 0.00 C ATOM 63 CG LYS A 4 57.408 11.081 -2.506 1.00 0.00 C ATOM 64 CD LYS A 4 56.088 11.565 -3.107 1.00 0.00 C ATOM 65 CE LYS A 4 56.296 11.920 -4.581 1.00 0.00 C ATOM 66 NZ LYS A 4 55.081 12.608 -5.101 1.00 0.00 N ATOM 0 H LYS A 4 58.534 8.642 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 4 59.160 11.142 -0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.495 9.793 -1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.707 11.449 -0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.151 11.878 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.803 10.250 -3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.328 10.790 -3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.725 12.435 -2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.168 12.565 -4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.492 11.017 -5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.221 12.850 -6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 54.259 11.978 -5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.914 13.477 -4.555 1.00 0.00 H new ATOM 80 N ARG A 5 58.880 8.628 1.327 1.00 0.00 N ATOM 81 CA ARG A 5 58.728 8.044 2.654 1.00 0.00 C ATOM 82 C ARG A 5 57.253 7.798 2.962 1.00 0.00 C ATOM 83 O ARG A 5 56.680 8.427 3.852 1.00 0.00 O ATOM 84 CB ARG A 5 59.337 8.974 3.712 1.00 0.00 C ATOM 85 CG ARG A 5 60.680 9.522 3.213 1.00 0.00 C ATOM 86 CD ARG A 5 61.595 8.364 2.798 1.00 0.00 C ATOM 87 NE ARG A 5 61.461 7.247 3.777 1.00 0.00 N ATOM 88 CZ ARG A 5 61.882 6.051 3.465 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.854 5.503 4.142 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.330 5.403 2.476 1.00 0.00 N ATOM 0 H ARG A 5 59.478 8.096 0.695 1.00 0.00 H new ATOM 0 HA ARG A 5 59.253 7.089 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.654 9.797 3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.480 8.432 4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.518 10.190 2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.156 10.110 3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.331 8.019 1.798 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.630 8.702 2.756 1.00 0.00 H new ATOM 0 HE ARG A 5 61.040 7.417 4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.285 6.009 4.915 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.182 4.569 3.898 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.570 5.831 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.659 4.469 2.232 1.00 0.00 H new ATOM 104 N LYS A 6 56.647 6.878 2.219 1.00 0.00 N ATOM 105 CA LYS A 6 55.239 6.550 2.417 1.00 0.00 C ATOM 106 C LYS A 6 54.365 7.791 2.244 1.00 0.00 C ATOM 107 O LYS A 6 54.071 8.493 3.212 1.00 0.00 O ATOM 108 CB LYS A 6 55.027 5.959 3.816 1.00 0.00 C ATOM 109 CG LYS A 6 56.136 4.947 4.132 1.00 0.00 C ATOM 110 CD LYS A 6 56.187 3.865 3.044 1.00 0.00 C ATOM 111 CE LYS A 6 57.003 2.668 3.543 1.00 0.00 C ATOM 112 NZ LYS A 6 57.129 1.661 2.451 1.00 0.00 N ATOM 0 H LYS A 6 57.106 6.348 1.478 1.00 0.00 H new ATOM 0 HA LYS A 6 54.951 5.813 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.027 6.756 4.560 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.053 5.472 3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 6 57.097 5.457 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.955 4.488 5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.177 3.547 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.635 4.269 2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.991 2.997 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.518 2.220 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.867 0.971 2.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.222 1.168 2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.387 2.140 1.565 1.00 0.00 H new ATOM 126 N TRP A 7 53.947 8.051 1.008 1.00 0.00 N ATOM 127 CA TRP A 7 53.099 9.205 0.727 1.00 0.00 C ATOM 128 C TRP A 7 52.549 9.133 -0.695 1.00 0.00 C ATOM 129 O TRP A 7 51.693 9.931 -1.075 1.00 0.00 O ATOM 130 CB TRP A 7 53.893 10.503 0.906 1.00 0.00 C ATOM 131 CG TRP A 7 52.957 11.672 0.907 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.822 12.561 -0.106 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.026 12.089 1.946 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.867 13.501 0.244 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.344 13.257 1.498 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.704 11.574 3.228 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.376 13.894 2.294 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.731 12.212 4.033 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.068 13.371 3.565 1.00 0.00 C ATOM 0 H TRP A 7 54.179 7.484 0.192 1.00 0.00 H new ATOM 0 HA TRP A 7 52.265 9.195 1.429 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.453 10.472 1.841 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.621 10.609 0.102 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.370 12.540 -1.036 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.584 14.279 -0.352 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.205 10.689 3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.872 14.778 1.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.494 11.813 5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.326 13.855 4.182 1.00 0.00 H new ATOM 150 N LEU A 8 53.048 8.169 -1.473 1.00 0.00 N ATOM 151 CA LEU A 8 52.601 7.988 -2.861 1.00 0.00 C ATOM 152 C LEU A 8 51.084 8.212 -2.979 1.00 0.00 C ATOM 153 O LEU A 8 50.635 9.216 -3.531 1.00 0.00 O ATOM 154 CB LEU A 8 52.976 6.565 -3.368 1.00 0.00 C ATOM 155 CG LEU A 8 54.202 6.010 -2.595 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.744 5.307 -1.298 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.956 4.997 -3.474 1.00 0.00 C ATOM 0 H LEU A 8 53.759 7.503 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 8 53.106 8.727 -3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.127 5.894 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.199 6.601 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 8 54.859 6.842 -2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.614 4.923 -0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.217 6.020 -0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.077 4.482 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.816 4.610 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.290 4.174 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.297 5.489 -4.385 1.00 0.00 H new ATOM 169 N ARG A 9 50.312 7.276 -2.436 1.00 0.00 N ATOM 170 CA ARG A 9 48.856 7.375 -2.459 1.00 0.00 C ATOM 171 C ARG A 9 48.253 6.373 -1.477 1.00 0.00 C ATOM 172 O ARG A 9 47.039 6.176 -1.444 1.00 0.00 O ATOM 173 CB ARG A 9 48.311 7.159 -3.892 1.00 0.00 C ATOM 174 CG ARG A 9 48.205 5.664 -4.254 1.00 0.00 C ATOM 175 CD ARG A 9 49.557 4.977 -4.068 1.00 0.00 C ATOM 176 NE ARG A 9 49.469 3.571 -4.553 1.00 0.00 N ATOM 177 CZ ARG A 9 48.720 2.709 -3.920 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.143 1.740 -4.576 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.547 2.817 -2.631 1.00 0.00 N ATOM 0 H ARG A 9 50.670 6.440 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 9 48.565 8.379 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.329 7.623 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.964 7.659 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.455 5.183 -3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.873 5.555 -5.287 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.329 5.515 -4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.844 4.993 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 9 49.993 3.282 -5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.277 1.656 -5.584 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.558 1.067 -4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.997 3.575 -2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.962 2.143 -2.137 1.00 0.00 H new ATOM 193 N ARG A 10 49.128 5.746 -0.682 1.00 0.00 N ATOM 194 CA ARG A 10 48.720 4.750 0.319 1.00 0.00 C ATOM 195 C ARG A 10 47.355 5.087 0.911 1.00 0.00 C ATOM 196 O ARG A 10 46.463 4.240 0.982 1.00 0.00 O ATOM 197 CB ARG A 10 49.765 4.716 1.438 1.00 0.00 C ATOM 198 CG ARG A 10 49.854 6.101 2.115 1.00 0.00 C ATOM 199 CD ARG A 10 51.207 6.252 2.820 1.00 0.00 C ATOM 200 NE ARG A 10 51.466 5.051 3.663 1.00 0.00 N ATOM 201 CZ ARG A 10 50.662 4.762 4.649 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.511 3.521 5.024 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.009 5.713 5.260 1.00 0.00 N ATOM 0 H ARG A 10 50.134 5.913 -0.713 1.00 0.00 H new ATOM 0 HA ARG A 10 48.648 3.777 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.498 3.958 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.737 4.437 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.732 6.888 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.044 6.216 2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.002 6.370 2.083 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.209 7.150 3.438 1.00 0.00 H new ATOM 0 HE ARG A 10 52.271 4.455 3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.021 2.778 4.546 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.883 3.294 5.795 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.127 6.683 4.967 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.381 5.486 6.031 1.00 0.00 H new ATOM 217 N ILE A 11 47.203 6.344 1.306 1.00 0.00 N ATOM 218 CA ILE A 11 45.957 6.848 1.869 1.00 0.00 C ATOM 219 C ILE A 11 45.558 8.073 1.067 1.00 0.00 C ATOM 220 O ILE A 11 44.404 8.501 1.075 1.00 0.00 O ATOM 221 CB ILE A 11 46.134 7.234 3.357 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.767 7.585 3.967 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.083 8.434 3.483 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.939 8.020 5.424 1.00 0.00 C ATOM 0 H ILE A 11 47.942 7.045 1.245 1.00 0.00 H new ATOM 0 HA ILE A 11 45.189 6.076 1.818 1.00 0.00 H new ATOM 0 HB ILE A 11 46.563 6.388 3.894 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.298 8.385 3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.103 6.722 3.913 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.200 8.697 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 11 48.055 8.175 3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.669 9.284 2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.965 8.267 5.847 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.388 7.208 5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.586 8.896 5.468 1.00 0.00 H new ATOM 236 N GLY A 12 46.536 8.622 0.353 1.00 0.00 N ATOM 237 CA GLY A 12 46.287 9.786 -0.472 1.00 0.00 C ATOM 238 C GLY A 12 45.193 9.512 -1.477 1.00 0.00 C ATOM 239 O GLY A 12 44.357 10.371 -1.752 1.00 0.00 O ATOM 0 H GLY A 12 47.497 8.280 0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.004 10.629 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.202 10.070 -0.993 1.00 0.00 H new ATOM 243 N LYS A 13 45.181 8.295 -2.010 1.00 0.00 N ATOM 244 CA LYS A 13 44.157 7.909 -2.971 1.00 0.00 C ATOM 245 C LYS A 13 42.775 8.224 -2.406 1.00 0.00 C ATOM 246 O LYS A 13 41.778 8.226 -3.126 1.00 0.00 O ATOM 247 CB LYS A 13 44.269 6.412 -3.271 1.00 0.00 C ATOM 248 CG LYS A 13 43.142 5.982 -4.218 1.00 0.00 C ATOM 249 CD LYS A 13 43.445 4.591 -4.790 1.00 0.00 C ATOM 250 CE LYS A 13 43.691 3.593 -3.650 1.00 0.00 C ATOM 251 NZ LYS A 13 43.560 2.203 -4.173 1.00 0.00 N ATOM 0 H LYS A 13 45.862 7.566 -1.795 1.00 0.00 H new ATOM 0 HA LYS A 13 44.300 8.470 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.237 6.194 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.214 5.842 -2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.192 5.966 -3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.040 6.704 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.611 4.253 -5.406 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.321 4.638 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.685 3.743 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.975 3.760 -2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.726 1.525 -3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.603 2.065 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.259 2.048 -4.927 1.00 0.00 H new ATOM 265 N GLY A 14 42.735 8.495 -1.099 1.00 0.00 N ATOM 266 CA GLY A 14 41.495 8.817 -0.410 1.00 0.00 C ATOM 267 C GLY A 14 41.328 10.311 -0.198 1.00 0.00 C ATOM 268 O GLY A 14 40.253 10.858 -0.443 1.00 0.00 O ATOM 0 H GLY A 14 43.558 8.496 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.652 8.437 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.475 8.310 0.555 1.00 0.00 H new ATOM 272 N VAL A 15 42.393 10.980 0.269 1.00 0.00 N ATOM 273 CA VAL A 15 42.337 12.430 0.520 1.00 0.00 C ATOM 274 C VAL A 15 43.073 13.209 -0.570 1.00 0.00 C ATOM 275 O VAL A 15 42.612 14.267 -1.001 1.00 0.00 O ATOM 276 CB VAL A 15 42.962 12.782 1.886 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.082 12.220 3.004 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.365 12.176 1.993 1.00 0.00 C ATOM 0 H VAL A 15 43.293 10.548 0.479 1.00 0.00 H new ATOM 0 HA VAL A 15 41.284 12.711 0.518 1.00 0.00 H new ATOM 0 HB VAL A 15 43.033 13.866 1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.520 12.467 3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.085 12.655 2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.013 11.137 2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.798 12.430 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.301 11.092 1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.995 12.574 1.198 1.00 0.00 H new ATOM 288 N LYS A 16 44.213 12.690 -1.011 1.00 0.00 N ATOM 289 CA LYS A 16 44.992 13.361 -2.048 1.00 0.00 C ATOM 290 C LYS A 16 44.171 13.504 -3.327 1.00 0.00 C ATOM 291 O LYS A 16 44.284 14.503 -4.035 1.00 0.00 O ATOM 292 CB LYS A 16 46.271 12.574 -2.339 1.00 0.00 C ATOM 293 CG LYS A 16 47.204 13.411 -3.218 1.00 0.00 C ATOM 294 CD LYS A 16 48.440 12.583 -3.576 1.00 0.00 C ATOM 295 CE LYS A 16 49.293 13.348 -4.589 1.00 0.00 C ATOM 296 NZ LYS A 16 48.500 13.579 -5.830 1.00 0.00 N ATOM 0 H LYS A 16 44.616 11.817 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 16 45.258 14.355 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.770 12.315 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.027 11.637 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.686 13.722 -4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.500 14.319 -2.692 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.023 12.374 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.138 11.621 -3.992 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.613 14.300 -4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.196 12.783 -4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.145 13.697 -6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.877 12.764 -6.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.924 14.438 -5.719 1.00 0.00 H new ATOM 310 N ILE A 17 43.345 12.503 -3.615 1.00 0.00 N ATOM 311 CA ILE A 17 42.511 12.540 -4.811 1.00 0.00 C ATOM 312 C ILE A 17 41.415 13.601 -4.653 1.00 0.00 C ATOM 313 O ILE A 17 40.547 13.753 -5.510 1.00 0.00 O ATOM 314 CB ILE A 17 41.877 11.140 -5.079 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.447 11.009 -6.566 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.659 10.925 -4.162 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.631 10.553 -7.435 1.00 0.00 C ATOM 0 H ILE A 17 43.236 11.665 -3.044 1.00 0.00 H new ATOM 0 HA ILE A 17 43.135 12.803 -5.665 1.00 0.00 H new ATOM 0 HB ILE A 17 42.626 10.378 -4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.629 10.293 -6.652 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.072 11.967 -6.927 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.225 9.945 -4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.974 10.981 -3.120 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.915 11.697 -4.358 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.309 10.467 -8.473 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.437 11.284 -7.364 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.988 9.584 -7.085 1.00 0.00 H new ATOM 329 N ILE A 18 41.466 14.330 -3.541 1.00 0.00 N ATOM 330 CA ILE A 18 40.478 15.369 -3.270 1.00 0.00 C ATOM 331 C ILE A 18 39.076 14.769 -3.260 1.00 0.00 C ATOM 332 O ILE A 18 38.390 14.748 -4.284 1.00 0.00 O ATOM 333 CB ILE A 18 40.520 16.493 -4.336 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.970 16.996 -4.549 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.609 17.649 -3.904 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.411 17.959 -3.433 1.00 0.00 C ATOM 0 H ILE A 18 42.177 14.221 -2.817 1.00 0.00 H new ATOM 0 HA ILE A 18 40.720 15.796 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 18 40.161 16.091 -5.284 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.649 16.144 -4.583 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.042 17.500 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.641 18.438 -4.656 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.586 17.287 -3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.952 18.045 -2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.433 18.289 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.748 18.824 -3.416 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.365 17.447 -2.472 1.00 0.00 H new ATOM 348 N GLY A 19 38.654 14.280 -2.098 1.00 0.00 N ATOM 349 CA GLY A 19 37.337 13.683 -1.965 1.00 0.00 C ATOM 350 C GLY A 19 36.932 13.528 -0.512 1.00 0.00 C ATOM 351 O GLY A 19 36.070 12.714 -0.181 1.00 0.00 O ATOM 0 H GLY A 19 39.205 14.287 -1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.604 14.302 -2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.330 12.707 -2.450 1.00 0.00 H new ATOM 355 N GLY A 20 37.557 14.316 0.356 1.00 0.00 N ATOM 356 CA GLY A 20 37.255 14.260 1.774 1.00 0.00 C ATOM 357 C GLY A 20 37.949 15.368 2.540 1.00 0.00 C ATOM 358 O GLY A 20 37.389 15.930 3.481 1.00 0.00 O ATOM 0 H GLY A 20 38.272 14.997 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.178 14.337 1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.563 13.294 2.174 1.00 0.00 H new ATOM 362 N ALA A 21 39.175 15.684 2.134 1.00 0.00 N ATOM 363 CA ALA A 21 39.940 16.735 2.793 1.00 0.00 C ATOM 364 C ALA A 21 39.118 18.019 2.871 1.00 0.00 C ATOM 365 O ALA A 21 38.553 18.342 3.915 1.00 0.00 O ATOM 366 CB ALA A 21 41.230 16.992 2.029 1.00 0.00 C ATOM 0 H ALA A 21 39.657 15.231 1.357 1.00 0.00 H new ATOM 0 HA ALA A 21 40.181 16.411 3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 21 41.797 17.779 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 21 41.824 16.079 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 21 40.994 17.303 1.011 1.00 0.00 H new ATOM 372 N ALA A 22 39.055 18.743 1.758 1.00 0.00 N ATOM 373 CA ALA A 22 38.297 19.990 1.707 1.00 0.00 C ATOM 374 C ALA A 22 36.804 19.700 1.598 1.00 0.00 C ATOM 375 O ALA A 22 35.973 20.498 2.034 1.00 0.00 O ATOM 376 CB ALA A 22 38.751 20.820 0.516 1.00 0.00 C ATOM 0 H ALA A 22 39.516 18.491 0.884 1.00 0.00 H new ATOM 0 HA ALA A 22 38.478 20.549 2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.182 21.749 0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.812 21.047 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.584 20.259 -0.403 1.00 0.00 H new ATOM 382 N LEU A 23 36.468 18.554 1.008 1.00 0.00 N ATOM 383 CA LEU A 23 35.069 18.164 0.842 1.00 0.00 C ATOM 384 C LEU A 23 34.509 17.613 2.151 1.00 0.00 C ATOM 385 O LEU A 23 33.971 16.505 2.192 1.00 0.00 O ATOM 386 CB LEU A 23 34.955 17.101 -0.262 1.00 0.00 C ATOM 387 CG LEU A 23 33.480 16.942 -0.714 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.116 18.004 -1.766 1.00 0.00 C ATOM 389 CD2 LEU A 23 33.275 15.553 -1.331 1.00 0.00 C ATOM 0 H LEU A 23 37.141 17.883 0.639 1.00 0.00 H new ATOM 0 HA LEU A 23 34.491 19.044 0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.574 17.385 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.334 16.147 0.104 1.00 0.00 H new ATOM 0 HG LEU A 23 32.841 17.066 0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.077 17.874 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.248 18.999 -1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 23 33.764 17.892 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.238 15.445 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 23 33.931 15.438 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.510 14.788 -0.591 1.00 0.00 H new ATOM 401 N ASP A 24 34.640 18.393 3.219 1.00 0.00 N ATOM 402 CA ASP A 24 34.144 17.977 4.526 1.00 0.00 C ATOM 403 C ASP A 24 34.204 19.140 5.511 1.00 0.00 C ATOM 404 O ASP A 24 33.761 19.022 6.654 1.00 0.00 O ATOM 405 CB ASP A 24 34.982 16.812 5.057 1.00 0.00 C ATOM 406 CG ASP A 24 34.333 16.252 6.324 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.263 15.676 6.213 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.917 16.409 7.384 1.00 0.00 O ATOM 0 H ASP A 24 35.083 19.312 3.206 1.00 0.00 H new ATOM 0 HA ASP A 24 33.108 17.657 4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.060 16.032 4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 24 35.996 17.148 5.273 1.00 0.00 H new ATOM 413 N HIS A 25 34.754 20.262 5.057 1.00 0.00 N ATOM 414 CA HIS A 25 34.868 21.444 5.904 1.00 0.00 C ATOM 415 C HIS A 25 33.487 22.008 6.226 1.00 0.00 C ATOM 416 O HIS A 25 32.982 21.843 7.337 1.00 0.00 O ATOM 417 CB HIS A 25 35.707 22.511 5.197 1.00 0.00 C ATOM 418 CG HIS A 25 35.868 23.703 6.100 1.00 0.00 C ATOM 419 ND1 HIS A 25 35.347 24.947 5.780 1.00 0.00 N ATOM 420 CD2 HIS A 25 36.490 23.857 7.313 1.00 0.00 C ATOM 421 CE1 HIS A 25 35.663 25.788 6.781 1.00 0.00 C ATOM 422 NE2 HIS A 25 36.359 25.175 7.742 1.00 0.00 N ATOM 0 H HIS A 25 35.125 20.377 4.114 1.00 0.00 H new ATOM 0 HA HIS A 25 35.355 21.157 6.836 1.00 0.00 H new ATOM 0 HB2 HIS A 25 36.684 22.106 4.935 1.00 0.00 H new ATOM 0 HB3 HIS A 25 35.225 22.809 4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 25 37.003 23.075 7.853 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.387 26.832 6.805 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.717 25.584 8.605 1.00 0.00 H new ATOM 430 N LEU A 26 32.882 22.671 5.247 1.00 0.00 N ATOM 431 CA LEU A 26 31.558 23.256 5.438 1.00 0.00 C ATOM 432 C LEU A 26 31.550 24.140 6.683 1.00 0.00 C ATOM 433 O LEU A 26 32.502 24.876 6.941 1.00 0.00 O ATOM 434 CB LEU A 26 30.508 22.138 5.581 1.00 0.00 C ATOM 435 CG LEU A 26 30.175 21.490 4.216 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.267 22.406 3.371 1.00 0.00 C ATOM 437 CD2 LEU A 26 31.466 21.181 3.440 1.00 0.00 C ATOM 0 H LEU A 26 33.282 22.817 4.320 1.00 0.00 H new ATOM 0 HA LEU A 26 31.312 23.868 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 26 30.879 21.375 6.265 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.599 22.547 6.022 1.00 0.00 H new ATOM 0 HG LEU A 26 29.641 20.560 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.050 21.924 2.418 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.335 22.588 3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.773 23.354 3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.215 20.726 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 26 32.018 22.105 3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 26 32.082 20.493 4.018 1.00 0.00 H new TER 449 LEU A 26