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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 154:sc= -0.138 (180deg=-0.933) USER MOD Single : A 6 LYS NZ :NH3+ -131:sc= -3.99! (180deg=-6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0421 (180deg=-0.488) USER MOD Single : A 25 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.081 -2.334 -0.300 1.00 0.00 N ATOM 2 CA GLY A 1 56.502 -1.743 0.892 1.00 0.00 C ATOM 3 C GLY A 1 56.668 -0.236 0.915 1.00 0.00 C ATOM 4 O GLY A 1 56.316 0.452 -0.043 1.00 0.00 O ATOM 0 H1 GLY A 1 56.946 -3.365 -0.277 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.615 -1.943 -1.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 58.098 -2.118 -0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.442 -1.992 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.973 -2.173 1.776 1.00 0.00 H new ATOM 10 N ARG A 2 57.208 0.278 2.016 1.00 0.00 N ATOM 11 CA ARG A 2 57.418 1.716 2.156 1.00 0.00 C ATOM 12 C ARG A 2 58.611 2.165 1.317 1.00 0.00 C ATOM 13 O ARG A 2 59.673 2.487 1.852 1.00 0.00 O ATOM 14 CB ARG A 2 57.660 2.067 3.625 1.00 0.00 C ATOM 15 CG ARG A 2 56.374 1.829 4.422 1.00 0.00 C ATOM 16 CD ARG A 2 56.655 2.004 5.915 1.00 0.00 C ATOM 17 NE ARG A 2 55.372 1.947 6.670 1.00 0.00 N ATOM 18 CZ ARG A 2 55.383 1.836 7.972 1.00 0.00 C ATOM 19 NH1 ARG A 2 56.377 2.326 8.660 1.00 0.00 N ATOM 20 NH2 ARG A 2 54.398 1.236 8.583 1.00 0.00 N ATOM 0 H ARG A 2 57.506 -0.275 2.819 1.00 0.00 H new ATOM 0 HA ARG A 2 56.526 2.233 1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.469 1.457 4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.970 3.108 3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.602 2.529 4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.995 0.826 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.330 1.222 6.263 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.153 2.957 6.093 1.00 0.00 H new ATOM 0 HE ARG A 2 54.484 1.995 6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.146 2.796 8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 2 56.386 2.239 9.676 1.00 0.00 H new ATOM 0 HH21 ARG A 2 53.621 0.854 8.044 1.00 0.00 H new ATOM 0 HH22 ARG A 2 54.406 1.149 9.599 1.00 0.00 H new ATOM 34 N ARG A 3 58.429 2.183 0.001 1.00 0.00 N ATOM 35 CA ARG A 3 59.496 2.593 -0.907 1.00 0.00 C ATOM 36 C ARG A 3 59.698 4.103 -0.840 1.00 0.00 C ATOM 37 O ARG A 3 60.760 4.614 -1.200 1.00 0.00 O ATOM 38 CB ARG A 3 59.150 2.186 -2.347 1.00 0.00 C ATOM 39 CG ARG A 3 58.915 0.660 -2.443 1.00 0.00 C ATOM 40 CD ARG A 3 60.244 -0.078 -2.667 1.00 0.00 C ATOM 41 NE ARG A 3 60.033 -1.542 -2.490 1.00 0.00 N ATOM 42 CZ ARG A 3 59.350 -2.215 -3.374 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.970 -3.436 -3.114 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.044 -1.667 -4.518 1.00 0.00 N ATOM 0 H ARG A 3 57.558 1.920 -0.460 1.00 0.00 H new ATOM 0 HA ARG A 3 60.417 2.096 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.257 2.718 -2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.959 2.477 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.443 0.301 -1.529 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.229 0.443 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.623 0.128 -3.668 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.995 0.280 -1.963 1.00 0.00 H new ATOM 0 HE ARG A 3 60.423 -2.018 -1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.207 -3.864 -2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.436 -3.962 -3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.339 -0.712 -4.721 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.510 -2.194 -5.209 1.00 0.00 H new ATOM 58 N LYS A 4 58.672 4.814 -0.373 1.00 0.00 N ATOM 59 CA LYS A 4 58.734 6.273 -0.255 1.00 0.00 C ATOM 60 C LYS A 4 57.938 6.735 0.960 1.00 0.00 C ATOM 61 O LYS A 4 57.203 7.721 0.895 1.00 0.00 O ATOM 62 CB LYS A 4 58.164 6.928 -1.514 1.00 0.00 C ATOM 63 CG LYS A 4 58.800 6.300 -2.757 1.00 0.00 C ATOM 64 CD LYS A 4 58.388 7.098 -3.995 1.00 0.00 C ATOM 65 CE LYS A 4 59.052 6.497 -5.236 1.00 0.00 C ATOM 66 NZ LYS A 4 58.809 5.028 -5.268 1.00 0.00 N ATOM 0 H LYS A 4 57.788 4.405 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 4 59.777 6.567 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.082 6.800 -1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.358 8.000 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.886 6.293 -2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.482 5.262 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.304 7.082 -4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.682 8.142 -3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.652 6.962 -6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 4 60.123 6.699 -5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.848 4.691 -6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.538 4.543 -4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.871 4.823 -4.869 1.00 0.00 H new ATOM 80 N ARG A 5 58.085 6.013 2.065 1.00 0.00 N ATOM 81 CA ARG A 5 57.374 6.354 3.292 1.00 0.00 C ATOM 82 C ARG A 5 55.874 6.462 3.029 1.00 0.00 C ATOM 83 O ARG A 5 55.139 5.484 3.171 1.00 0.00 O ATOM 84 CB ARG A 5 57.896 7.679 3.849 1.00 0.00 C ATOM 85 CG ARG A 5 59.349 7.504 4.298 1.00 0.00 C ATOM 86 CD ARG A 5 59.949 8.871 4.631 1.00 0.00 C ATOM 87 NE ARG A 5 59.078 9.567 5.621 1.00 0.00 N ATOM 88 CZ ARG A 5 59.212 10.851 5.821 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.306 11.317 6.360 1.00 0.00 N ATOM 90 NH2 ARG A 5 58.252 11.667 5.483 1.00 0.00 N ATOM 0 H ARG A 5 58.686 5.192 2.137 1.00 0.00 H new ATOM 0 HA ARG A 5 57.547 5.563 4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.830 8.457 3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.280 8.001 4.689 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.395 6.853 5.171 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.929 7.023 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.954 8.750 5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.040 9.471 3.725 1.00 0.00 H new ATOM 0 HE ARG A 5 58.377 9.040 6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.056 10.679 6.625 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.411 12.320 6.516 1.00 0.00 H new ATOM 0 HH21 ARG A 5 57.397 11.302 5.063 1.00 0.00 H new ATOM 0 HH22 ARG A 5 58.356 12.670 5.639 1.00 0.00 H new ATOM 104 N LYS A 6 55.425 7.657 2.645 1.00 0.00 N ATOM 105 CA LYS A 6 54.005 7.891 2.363 1.00 0.00 C ATOM 106 C LYS A 6 53.844 8.914 1.241 1.00 0.00 C ATOM 107 O LYS A 6 53.220 9.959 1.428 1.00 0.00 O ATOM 108 CB LYS A 6 53.298 8.406 3.620 1.00 0.00 C ATOM 109 CG LYS A 6 53.652 7.517 4.815 1.00 0.00 C ATOM 110 CD LYS A 6 52.785 7.905 6.014 1.00 0.00 C ATOM 111 CE LYS A 6 53.139 7.020 7.210 1.00 0.00 C ATOM 112 NZ LYS A 6 52.663 5.630 6.957 1.00 0.00 N ATOM 0 H LYS A 6 56.020 8.476 2.522 1.00 0.00 H new ATOM 0 HA LYS A 6 53.558 6.947 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.596 9.435 3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.219 8.411 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.493 6.469 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.707 7.628 5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 6 52.943 8.954 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 6 51.730 7.792 5.765 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.217 7.023 7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 6 52.679 7.414 8.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.133 5.288 7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.043 5.622 6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.480 5.009 6.788 1.00 0.00 H new ATOM 126 N TRP A 7 54.406 8.599 0.073 1.00 0.00 N ATOM 127 CA TRP A 7 54.324 9.485 -1.095 1.00 0.00 C ATOM 128 C TRP A 7 53.784 8.714 -2.293 1.00 0.00 C ATOM 129 O TRP A 7 53.544 9.285 -3.358 1.00 0.00 O ATOM 130 CB TRP A 7 55.709 10.039 -1.431 1.00 0.00 C ATOM 131 CG TRP A 7 55.593 11.015 -2.558 1.00 0.00 C ATOM 132 CD1 TRP A 7 56.075 10.821 -3.809 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.964 12.329 -2.560 1.00 0.00 C ATOM 134 NE1 TRP A 7 55.782 11.931 -4.582 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.099 12.891 -3.862 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.292 13.088 -1.568 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.585 14.163 -4.172 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.773 14.369 -1.875 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.921 14.904 -3.174 1.00 0.00 C ATOM 0 H TRP A 7 54.924 7.736 -0.092 1.00 0.00 H new ATOM 0 HA TRP A 7 53.652 10.311 -0.862 1.00 0.00 H new ATOM 0 HB2 TRP A 7 56.140 10.526 -0.556 1.00 0.00 H new ATOM 0 HB3 TRP A 7 56.381 9.226 -1.707 1.00 0.00 H new ATOM 0 HD1 TRP A 7 56.603 9.942 -4.148 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.039 12.028 -5.564 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.175 12.686 -0.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.698 14.568 -5.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 53.262 14.939 -1.113 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.525 15.882 -3.403 1.00 0.00 H new ATOM 150 N LEU A 8 53.587 7.411 -2.104 1.00 0.00 N ATOM 151 CA LEU A 8 53.065 6.549 -3.166 1.00 0.00 C ATOM 152 C LEU A 8 51.534 6.572 -3.159 1.00 0.00 C ATOM 153 O LEU A 8 50.892 5.777 -3.846 1.00 0.00 O ATOM 154 CB LEU A 8 53.590 5.103 -2.996 1.00 0.00 C ATOM 155 CG LEU A 8 53.821 4.777 -1.512 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.526 4.978 -0.714 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.272 3.317 -1.390 1.00 0.00 C ATOM 0 H LEU A 8 53.780 6.928 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 8 53.413 6.927 -4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.874 4.399 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.522 4.982 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 8 54.586 5.443 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.705 4.743 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.201 6.014 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.751 4.319 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.439 3.074 -0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.500 2.663 -1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.198 3.174 -1.947 1.00 0.00 H new ATOM 169 N ARG A 9 50.960 7.491 -2.385 1.00 0.00 N ATOM 170 CA ARG A 9 49.511 7.618 -2.303 1.00 0.00 C ATOM 171 C ARG A 9 48.876 6.328 -1.801 1.00 0.00 C ATOM 172 O ARG A 9 47.903 5.842 -2.378 1.00 0.00 O ATOM 173 CB ARG A 9 48.931 7.974 -3.674 1.00 0.00 C ATOM 174 CG ARG A 9 49.725 9.135 -4.289 1.00 0.00 C ATOM 175 CD ARG A 9 49.654 10.367 -3.372 1.00 0.00 C ATOM 176 NE ARG A 9 49.962 11.590 -4.166 1.00 0.00 N ATOM 177 CZ ARG A 9 49.694 12.771 -3.675 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.658 13.811 -4.461 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.464 12.909 -2.398 1.00 0.00 N ATOM 0 H ARG A 9 51.476 8.155 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 9 49.285 8.416 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.970 7.106 -4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.882 8.252 -3.574 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.764 8.839 -4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.323 9.380 -5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.662 10.448 -2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.363 10.265 -2.550 1.00 0.00 H new ATOM 0 HE ARG A 9 50.382 11.505 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.839 13.703 -5.459 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.449 14.733 -4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.493 12.095 -1.784 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.255 13.831 -2.014 1.00 0.00 H new ATOM 193 N ARG A 10 49.414 5.785 -0.713 1.00 0.00 N ATOM 194 CA ARG A 10 48.864 4.561 -0.136 1.00 0.00 C ATOM 195 C ARG A 10 47.356 4.738 0.062 1.00 0.00 C ATOM 196 O ARG A 10 46.552 4.237 -0.724 1.00 0.00 O ATOM 197 CB ARG A 10 49.562 4.239 1.209 1.00 0.00 C ATOM 198 CG ARG A 10 50.088 5.534 1.863 1.00 0.00 C ATOM 199 CD ARG A 10 50.321 5.306 3.361 1.00 0.00 C ATOM 200 NE ARG A 10 51.178 4.101 3.552 1.00 0.00 N ATOM 201 CZ ARG A 10 51.256 3.533 4.725 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.248 2.843 5.184 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.342 3.655 5.439 1.00 0.00 N ATOM 0 H ARG A 10 50.220 6.167 -0.218 1.00 0.00 H new ATOM 0 HA ARG A 10 49.041 3.724 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.861 3.743 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.387 3.547 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.018 5.841 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.372 6.342 1.717 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.800 6.180 3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.368 5.172 3.872 1.00 0.00 H new ATOM 0 HE ARG A 10 51.704 3.720 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.399 2.747 4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.309 2.399 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.130 4.194 5.081 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.402 3.211 6.355 1.00 0.00 H new ATOM 217 N ILE A 11 46.989 5.483 1.103 1.00 0.00 N ATOM 218 CA ILE A 11 45.585 5.765 1.394 1.00 0.00 C ATOM 219 C ILE A 11 45.227 7.144 0.849 1.00 0.00 C ATOM 220 O ILE A 11 44.052 7.494 0.739 1.00 0.00 O ATOM 221 CB ILE A 11 45.322 5.745 2.915 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.843 6.088 3.187 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.233 6.768 3.605 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.463 5.723 4.628 1.00 0.00 C ATOM 0 H ILE A 11 47.646 5.903 1.760 1.00 0.00 H new ATOM 0 HA ILE A 11 44.973 4.996 0.922 1.00 0.00 H new ATOM 0 HB ILE A 11 45.536 4.752 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.673 7.151 3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.204 5.548 2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.048 6.754 4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.276 6.514 3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.024 7.764 3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.416 5.972 4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.613 4.655 4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.089 6.283 5.322 1.00 0.00 H new ATOM 236 N GLY A 12 46.251 7.922 0.496 1.00 0.00 N ATOM 237 CA GLY A 12 46.024 9.251 -0.040 1.00 0.00 C ATOM 238 C GLY A 12 45.098 9.215 -1.233 1.00 0.00 C ATOM 239 O GLY A 12 44.181 10.029 -1.346 1.00 0.00 O ATOM 0 H GLY A 12 47.232 7.653 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.597 9.889 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.976 9.695 -0.330 1.00 0.00 H new ATOM 243 N LYS A 13 45.326 8.255 -2.122 1.00 0.00 N ATOM 244 CA LYS A 13 44.491 8.102 -3.308 1.00 0.00 C ATOM 245 C LYS A 13 43.017 8.150 -2.918 1.00 0.00 C ATOM 246 O LYS A 13 42.142 8.350 -3.759 1.00 0.00 O ATOM 247 CB LYS A 13 44.803 6.764 -3.980 1.00 0.00 C ATOM 248 CG LYS A 13 43.909 6.577 -5.209 1.00 0.00 C ATOM 249 CD LYS A 13 44.407 5.381 -6.031 1.00 0.00 C ATOM 250 CE LYS A 13 44.436 4.115 -5.162 1.00 0.00 C ATOM 251 NZ LYS A 13 44.428 2.913 -6.043 1.00 0.00 N ATOM 0 H LYS A 13 46.080 7.572 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 13 44.700 8.916 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.852 6.731 -4.274 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.643 5.947 -3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.877 6.413 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.919 7.480 -5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.756 5.225 -6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.404 5.587 -6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.326 4.113 -4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.574 4.098 -4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.448 2.054 -5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.567 2.915 -6.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.264 2.930 -6.661 1.00 0.00 H new ATOM 265 N GLY A 14 42.759 7.964 -1.622 1.00 0.00 N ATOM 266 CA GLY A 14 41.404 7.982 -1.091 1.00 0.00 C ATOM 267 C GLY A 14 41.040 9.327 -0.490 1.00 0.00 C ATOM 268 O GLY A 14 39.925 9.812 -0.686 1.00 0.00 O ATOM 0 H GLY A 14 43.480 7.798 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.701 7.740 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.304 7.207 -0.331 1.00 0.00 H new ATOM 272 N VAL A 15 41.978 9.938 0.254 1.00 0.00 N ATOM 273 CA VAL A 15 41.723 11.242 0.891 1.00 0.00 C ATOM 274 C VAL A 15 42.461 12.369 0.166 1.00 0.00 C ATOM 275 O VAL A 15 41.884 13.427 -0.083 1.00 0.00 O ATOM 276 CB VAL A 15 42.148 11.234 2.378 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.183 10.358 3.179 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.566 10.672 2.518 1.00 0.00 C ATOM 0 H VAL A 15 42.908 9.556 0.428 1.00 0.00 H new ATOM 0 HA VAL A 15 40.649 11.419 0.827 1.00 0.00 H new ATOM 0 HB VAL A 15 42.126 12.256 2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.482 10.352 4.227 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.172 10.757 3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.206 9.340 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.855 10.671 3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.593 9.652 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.261 11.292 1.951 1.00 0.00 H new ATOM 288 N LYS A 16 43.730 12.151 -0.174 1.00 0.00 N ATOM 289 CA LYS A 16 44.496 13.182 -0.870 1.00 0.00 C ATOM 290 C LYS A 16 43.798 13.553 -2.176 1.00 0.00 C ATOM 291 O LYS A 16 43.837 14.706 -2.606 1.00 0.00 O ATOM 292 CB LYS A 16 45.926 12.696 -1.162 1.00 0.00 C ATOM 293 CG LYS A 16 46.766 12.667 0.137 1.00 0.00 C ATOM 294 CD LYS A 16 47.362 14.054 0.435 1.00 0.00 C ATOM 295 CE LYS A 16 48.345 13.941 1.602 1.00 0.00 C ATOM 296 NZ LYS A 16 47.642 13.389 2.793 1.00 0.00 N ATOM 0 H LYS A 16 44.241 11.289 0.016 1.00 0.00 H new ATOM 0 HA LYS A 16 44.555 14.061 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.895 11.700 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.398 13.354 -1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.142 12.348 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.568 11.935 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.871 14.441 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.568 14.759 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.179 13.295 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.763 14.920 1.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.222 13.546 3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 46.725 13.866 2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.488 12.369 2.663 1.00 0.00 H new ATOM 310 N ILE A 17 43.154 12.569 -2.795 1.00 0.00 N ATOM 311 CA ILE A 17 42.440 12.805 -4.046 1.00 0.00 C ATOM 312 C ILE A 17 41.326 13.834 -3.832 1.00 0.00 C ATOM 313 O ILE A 17 40.624 14.208 -4.771 1.00 0.00 O ATOM 314 CB ILE A 17 41.830 11.485 -4.583 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.269 11.695 -6.008 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.713 11.011 -3.638 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.079 10.344 -6.711 1.00 0.00 C ATOM 0 H ILE A 17 43.111 11.608 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 17 43.151 13.189 -4.778 1.00 0.00 H new ATOM 0 HB ILE A 17 42.609 10.724 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.317 12.223 -5.957 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.950 12.320 -6.586 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.285 10.083 -4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.126 10.841 -2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.935 11.773 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.683 10.508 -7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.038 9.831 -6.779 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.380 9.732 -6.141 1.00 0.00 H new ATOM 329 N ILE A 18 41.174 14.282 -2.586 1.00 0.00 N ATOM 330 CA ILE A 18 40.148 15.263 -2.240 1.00 0.00 C ATOM 331 C ILE A 18 38.757 14.671 -2.448 1.00 0.00 C ATOM 332 O ILE A 18 38.168 14.802 -3.521 1.00 0.00 O ATOM 333 CB ILE A 18 40.277 16.553 -3.084 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.747 16.998 -3.112 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.413 17.663 -2.466 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.879 18.347 -3.832 1.00 0.00 C ATOM 0 H ILE A 18 41.749 13.980 -1.800 1.00 0.00 H new ATOM 0 HA ILE A 18 40.292 15.521 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 18 39.937 16.358 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.129 17.082 -2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.352 16.246 -3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.506 18.571 -3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.370 17.345 -2.448 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.749 17.862 -1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.926 18.652 -3.845 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.516 18.250 -4.855 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.289 19.099 -3.308 1.00 0.00 H new ATOM 348 N GLY A 19 38.241 14.017 -1.412 1.00 0.00 N ATOM 349 CA GLY A 19 36.926 13.408 -1.486 1.00 0.00 C ATOM 350 C GLY A 19 36.552 12.708 -0.195 1.00 0.00 C ATOM 351 O GLY A 19 35.800 11.734 -0.200 1.00 0.00 O ATOM 0 H GLY A 19 38.715 13.898 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.184 14.174 -1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.904 12.691 -2.307 1.00 0.00 H new ATOM 355 N GLY A 20 37.081 13.208 0.918 1.00 0.00 N ATOM 356 CA GLY A 20 36.797 12.621 2.214 1.00 0.00 C ATOM 357 C GLY A 20 37.443 13.397 3.344 1.00 0.00 C ATOM 358 O GLY A 20 37.670 14.602 3.231 1.00 0.00 O ATOM 0 H GLY A 20 37.705 14.014 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.718 12.587 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.154 11.591 2.231 1.00 0.00 H new ATOM 362 N ALA A 21 37.737 12.705 4.439 1.00 0.00 N ATOM 363 CA ALA A 21 38.357 13.347 5.592 1.00 0.00 C ATOM 364 C ALA A 21 37.553 14.574 6.008 1.00 0.00 C ATOM 365 O ALA A 21 36.623 14.476 6.809 1.00 0.00 O ATOM 366 CB ALA A 21 39.784 13.751 5.253 1.00 0.00 C ATOM 0 H ALA A 21 37.558 11.707 4.553 1.00 0.00 H new ATOM 0 HA ALA A 21 38.373 12.641 6.422 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.242 14.230 6.118 1.00 0.00 H new ATOM 0 HB2 ALA A 21 40.358 12.865 4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 21 39.776 14.448 4.415 1.00 0.00 H new ATOM 372 N ALA A 22 37.913 15.728 5.455 1.00 0.00 N ATOM 373 CA ALA A 22 37.213 16.968 5.771 1.00 0.00 C ATOM 374 C ALA A 22 35.858 17.003 5.071 1.00 0.00 C ATOM 375 O ALA A 22 34.866 17.461 5.636 1.00 0.00 O ATOM 376 CB ALA A 22 38.052 18.159 5.336 1.00 0.00 C ATOM 0 H ALA A 22 38.680 15.830 4.790 1.00 0.00 H new ATOM 0 HA ALA A 22 37.052 17.017 6.848 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.524 19.082 5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.008 18.142 5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.226 18.108 4.261 1.00 0.00 H new ATOM 382 N LEU A 23 35.828 16.514 3.833 1.00 0.00 N ATOM 383 CA LEU A 23 34.592 16.490 3.055 1.00 0.00 C ATOM 384 C LEU A 23 33.710 15.327 3.504 1.00 0.00 C ATOM 385 O LEU A 23 33.565 14.333 2.790 1.00 0.00 O ATOM 386 CB LEU A 23 34.920 16.348 1.559 1.00 0.00 C ATOM 387 CG LEU A 23 35.422 17.687 0.996 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.679 18.144 1.753 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.746 17.512 -0.491 1.00 0.00 C ATOM 0 H LEU A 23 36.641 16.131 3.350 1.00 0.00 H new ATOM 0 HA LEU A 23 34.054 17.424 3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.679 15.578 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.033 16.026 1.014 1.00 0.00 H new ATOM 0 HG LEU A 23 34.648 18.445 1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.025 19.094 1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.442 18.268 2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.463 17.395 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.103 18.457 -0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.518 16.751 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.848 17.202 -1.025 1.00 0.00 H new ATOM 401 N ASP A 24 33.123 15.457 4.689 1.00 0.00 N ATOM 402 CA ASP A 24 32.259 14.410 5.221 1.00 0.00 C ATOM 403 C ASP A 24 31.532 14.899 6.469 1.00 0.00 C ATOM 404 O ASP A 24 30.466 14.392 6.818 1.00 0.00 O ATOM 405 CB ASP A 24 33.088 13.171 5.563 1.00 0.00 C ATOM 406 CG ASP A 24 32.169 12.073 6.100 1.00 0.00 C ATOM 407 OD1 ASP A 24 31.245 11.705 5.394 1.00 0.00 O ATOM 408 OD2 ASP A 24 32.404 11.619 7.208 1.00 0.00 O ATOM 0 H ASP A 24 33.229 16.271 5.295 1.00 0.00 H new ATOM 0 HA ASP A 24 31.521 14.153 4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.615 12.817 4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.846 13.421 6.306 1.00 0.00 H new ATOM 413 N HIS A 25 32.117 15.889 7.139 1.00 0.00 N ATOM 414 CA HIS A 25 31.519 16.443 8.351 1.00 0.00 C ATOM 415 C HIS A 25 30.379 17.394 7.998 1.00 0.00 C ATOM 416 O HIS A 25 30.293 18.500 8.532 1.00 0.00 O ATOM 417 CB HIS A 25 32.578 17.195 9.159 1.00 0.00 C ATOM 418 CG HIS A 25 33.583 16.217 9.707 1.00 0.00 C ATOM 419 ND1 HIS A 25 33.296 14.868 9.856 1.00 0.00 N ATOM 420 CD2 HIS A 25 34.873 16.377 10.148 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.390 14.276 10.366 1.00 0.00 C ATOM 422 NE2 HIS A 25 35.382 15.150 10.563 1.00 0.00 N ATOM 0 H HIS A 25 32.999 16.322 6.865 1.00 0.00 H new ATOM 0 HA HIS A 25 31.123 15.621 8.947 1.00 0.00 H new ATOM 0 HB2 HIS A 25 33.077 17.930 8.528 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.106 17.743 9.975 1.00 0.00 H new ATOM 0 HD2 HIS A 25 35.411 17.313 10.170 1.00 0.00 H new ATOM 0 HE1 HIS A 25 34.459 13.222 10.590 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.312 14.959 10.937 1.00 0.00 H new ATOM 430 N LEU A 26 29.505 16.955 7.098 1.00 0.00 N ATOM 431 CA LEU A 26 28.373 17.776 6.683 1.00 0.00 C ATOM 432 C LEU A 26 27.334 17.855 7.799 1.00 0.00 C ATOM 433 O LEU A 26 27.664 18.142 8.950 1.00 0.00 O ATOM 434 CB LEU A 26 27.732 17.189 5.418 1.00 0.00 C ATOM 435 CG LEU A 26 28.823 16.765 4.427 1.00 0.00 C ATOM 436 CD1 LEU A 26 28.166 16.251 3.144 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.728 17.963 4.100 1.00 0.00 C ATOM 0 H LEU A 26 29.558 16.043 6.645 1.00 0.00 H new ATOM 0 HA LEU A 26 28.735 18.781 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.112 16.331 5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.076 17.927 4.956 1.00 0.00 H new ATOM 0 HG LEU A 26 29.428 15.975 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.938 15.948 2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.532 15.396 3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.560 17.042 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.500 17.654 3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.131 18.760 3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.196 18.326 5.015 1.00 0.00 H new TER 449 LEU A 26