USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 ALA N :NH3+ 140:sc= 0.0167 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0229 K(o=-0.023,f=-0.66) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.267 8.728 9.671 1.00 0.00 N ATOM 2 CA ALA A 1 -10.067 8.983 8.833 1.00 0.00 C ATOM 3 C ALA A 1 -9.856 7.861 7.823 1.00 0.00 C ATOM 4 O ALA A 1 -10.130 6.695 8.109 1.00 0.00 O ATOM 5 CB ALA A 1 -8.835 9.140 9.711 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.068 9.002 10.654 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.067 9.287 9.311 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.507 7.717 9.635 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.229 9.909 8.282 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.963 9.326 9.084 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.978 9.979 10.392 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.680 8.228 10.287 1.00 0.00 H new ATOM 13 N LYS A 2 -9.366 8.220 6.641 1.00 0.00 N ATOM 14 CA LYS A 2 -9.117 7.243 5.589 1.00 0.00 C ATOM 15 C LYS A 2 -7.638 6.871 5.530 1.00 0.00 C ATOM 16 O LYS A 2 -7.006 6.956 4.476 1.00 0.00 O ATOM 17 CB LYS A 2 -9.573 7.794 4.236 1.00 0.00 C ATOM 18 CG LYS A 2 -8.788 9.014 3.780 1.00 0.00 C ATOM 19 CD LYS A 2 -8.532 8.984 2.281 1.00 0.00 C ATOM 20 CE LYS A 2 -7.265 8.214 1.948 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.635 8.698 0.689 1.00 0.00 N ATOM 0 H LYS A 2 -9.134 9.180 6.388 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.689 6.344 5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.480 7.010 3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.630 8.054 4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.338 9.919 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.837 9.056 4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.381 8.525 1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.449 10.004 1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.555 8.311 2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.499 7.154 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.774 8.147 0.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.303 8.582 -0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.388 9.703 0.789 1.00 0.00 H new ATOM 35 N LYS A 3 -7.089 6.460 6.669 1.00 0.00 N ATOM 36 CA LYS A 3 -5.683 6.077 6.743 1.00 0.00 C ATOM 37 C LYS A 3 -5.489 4.604 6.416 1.00 0.00 C ATOM 38 O LYS A 3 -4.383 4.079 6.546 1.00 0.00 O ATOM 39 CB LYS A 3 -5.113 6.389 8.128 1.00 0.00 C ATOM 40 CG LYS A 3 -3.595 6.457 8.159 1.00 0.00 C ATOM 41 CD LYS A 3 -3.076 6.665 9.572 1.00 0.00 C ATOM 42 CE LYS A 3 -3.266 8.103 10.029 1.00 0.00 C ATOM 43 NZ LYS A 3 -2.062 8.935 9.758 1.00 0.00 N ATOM 0 H LYS A 3 -7.595 6.384 7.551 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.143 6.661 5.998 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.518 7.340 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.449 5.626 8.830 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.180 5.536 7.750 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.253 7.272 7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.597 5.993 10.255 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.018 6.405 9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.128 8.535 9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.485 8.119 11.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.232 9.908 10.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.245 8.538 10.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.867 8.941 8.736 1.00 0.00 H new ATOM 57 N VAL A 4 -6.544 3.941 5.935 1.00 0.00 N ATOM 58 CA VAL A 4 -6.422 2.544 5.538 1.00 0.00 C ATOM 59 C VAL A 4 -5.306 2.429 4.509 1.00 0.00 C ATOM 60 O VAL A 4 -4.743 1.358 4.281 1.00 0.00 O ATOM 61 CB VAL A 4 -7.733 1.995 4.943 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.649 0.487 4.762 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.916 2.368 5.824 1.00 0.00 C ATOM 0 H VAL A 4 -7.474 4.343 5.814 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.196 1.952 6.425 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.882 2.447 3.962 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.584 0.118 4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.828 0.247 4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.475 0.014 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.833 1.972 5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.776 1.946 6.819 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.988 3.453 5.896 1.00 0.00 H new ATOM 73 N PHE A 5 -4.982 3.579 3.921 1.00 0.00 N ATOM 74 CA PHE A 5 -3.923 3.709 2.939 1.00 0.00 C ATOM 75 C PHE A 5 -2.697 2.910 3.348 1.00 0.00 C ATOM 76 O PHE A 5 -1.955 2.407 2.507 1.00 0.00 O ATOM 77 CB PHE A 5 -3.559 5.186 2.808 1.00 0.00 C ATOM 78 CG PHE A 5 -2.796 5.516 1.557 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.260 5.102 0.318 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.617 6.240 1.619 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.561 5.405 -0.835 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.913 6.545 0.470 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.386 6.127 -0.759 1.00 0.00 C ATOM 0 H PHE A 5 -5.460 4.458 4.121 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.273 3.318 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.473 5.779 2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.965 5.482 3.673 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.178 4.536 0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.243 6.570 2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.933 5.078 -1.795 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.006 7.109 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.838 6.364 -1.659 1.00 0.00 H new ATOM 93 N LYS A 6 -2.502 2.800 4.650 1.00 0.00 N ATOM 94 CA LYS A 6 -1.374 2.059 5.196 1.00 0.00 C ATOM 95 C LYS A 6 -1.442 0.604 4.759 1.00 0.00 C ATOM 96 O LYS A 6 -0.451 0.040 4.294 1.00 0.00 O ATOM 97 CB LYS A 6 -1.359 2.151 6.723 1.00 0.00 C ATOM 98 CG LYS A 6 -0.043 1.711 7.345 1.00 0.00 C ATOM 99 CD LYS A 6 0.153 2.322 8.724 1.00 0.00 C ATOM 100 CE LYS A 6 0.971 3.602 8.655 1.00 0.00 C ATOM 101 NZ LYS A 6 1.902 3.730 9.809 1.00 0.00 N ATOM 0 H LYS A 6 -3.112 3.216 5.354 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.453 2.500 4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.566 3.180 7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.165 1.536 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.021 0.624 7.421 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.783 2.002 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.818 2.533 9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.653 1.604 9.374 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.541 3.619 7.726 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.300 4.461 8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.441 4.616 9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.357 3.740 10.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.559 2.924 9.816 1.00 0.00 H new ATOM 115 N ARG A 7 -2.621 0.004 4.891 1.00 0.00 N ATOM 116 CA ARG A 7 -2.807 -1.380 4.484 1.00 0.00 C ATOM 117 C ARG A 7 -2.584 -1.506 2.986 1.00 0.00 C ATOM 118 O ARG A 7 -1.924 -2.435 2.520 1.00 0.00 O ATOM 119 CB ARG A 7 -4.208 -1.870 4.851 1.00 0.00 C ATOM 120 CG ARG A 7 -4.315 -2.403 6.270 1.00 0.00 C ATOM 121 CD ARG A 7 -5.756 -2.420 6.752 1.00 0.00 C ATOM 122 NE ARG A 7 -6.621 -3.195 5.866 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.880 -3.519 6.156 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.423 -3.137 7.305 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.597 -4.227 5.294 1.00 0.00 N ATOM 0 H ARG A 7 -3.454 0.452 5.273 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.081 -2.000 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.915 -1.050 4.726 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.503 -2.654 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.904 -3.412 6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.714 -1.786 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.797 -2.840 7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.128 -1.398 6.818 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.239 -3.506 4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.876 -2.592 7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.388 -3.388 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.184 -4.523 4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.561 -4.475 5.516 1.00 0.00 H new ATOM 139 N LEU A 8 -3.118 -0.547 2.237 1.00 0.00 N ATOM 140 CA LEU A 8 -2.952 -0.535 0.794 1.00 0.00 C ATOM 141 C LEU A 8 -1.484 -0.328 0.459 1.00 0.00 C ATOM 142 O LEU A 8 -0.949 -0.953 -0.457 1.00 0.00 O ATOM 143 CB LEU A 8 -3.807 0.567 0.161 1.00 0.00 C ATOM 144 CG LEU A 8 -4.971 0.068 -0.700 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.294 0.262 0.025 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.988 0.784 -2.043 1.00 0.00 C ATOM 0 H LEU A 8 -3.667 0.229 2.607 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.283 -1.491 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.206 1.198 0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.164 1.197 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.832 -0.998 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.109 -0.098 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.282 -0.297 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.441 1.321 0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.822 0.416 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.102 1.856 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.053 0.593 -2.569 1.00 0.00 H new ATOM 158 N GLU A 9 -0.830 0.543 1.225 1.00 0.00 N ATOM 159 CA GLU A 9 0.584 0.814 1.023 1.00 0.00 C ATOM 160 C GLU A 9 1.396 -0.457 1.243 1.00 0.00 C ATOM 161 O GLU A 9 2.465 -0.631 0.658 1.00 0.00 O ATOM 162 CB GLU A 9 1.059 1.915 1.974 1.00 0.00 C ATOM 163 CG GLU A 9 1.011 3.307 1.363 1.00 0.00 C ATOM 164 CD GLU A 9 2.387 3.835 1.005 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.359 3.480 1.704 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.492 4.602 0.026 1.00 0.00 O ATOM 0 H GLU A 9 -1.258 1.069 1.987 1.00 0.00 H new ATOM 0 HA GLU A 9 0.731 1.155 -0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.442 1.900 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.081 1.699 2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.390 3.285 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.535 3.992 2.065 1.00 0.00 H new ATOM 173 N LYS A 10 0.875 -1.351 2.084 1.00 0.00 N ATOM 174 CA LYS A 10 1.550 -2.610 2.365 1.00 0.00 C ATOM 175 C LYS A 10 1.545 -3.502 1.129 1.00 0.00 C ATOM 176 O LYS A 10 2.569 -4.076 0.760 1.00 0.00 O ATOM 177 CB LYS A 10 0.872 -3.330 3.533 1.00 0.00 C ATOM 178 CG LYS A 10 1.644 -4.542 4.031 1.00 0.00 C ATOM 179 CD LYS A 10 2.365 -4.246 5.336 1.00 0.00 C ATOM 180 CE LYS A 10 2.533 -5.502 6.176 1.00 0.00 C ATOM 181 NZ LYS A 10 3.821 -5.502 6.923 1.00 0.00 N ATOM 0 H LYS A 10 -0.008 -1.224 2.578 1.00 0.00 H new ATOM 0 HA LYS A 10 2.583 -2.393 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.744 -2.628 4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.125 -3.646 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.959 -5.377 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.368 -4.849 3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.344 -3.816 5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.805 -3.501 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.705 -5.581 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.488 -6.379 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.897 -6.375 7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.613 -5.452 6.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.854 -4.679 7.558 1.00 0.00 H new ATOM 195 N SER A 11 0.384 -3.606 0.488 1.00 0.00 N ATOM 196 CA SER A 11 0.245 -4.421 -0.712 1.00 0.00 C ATOM 197 C SER A 11 0.982 -3.783 -1.886 1.00 0.00 C ATOM 198 O SER A 11 1.484 -4.479 -2.769 1.00 0.00 O ATOM 199 CB SER A 11 -1.233 -4.605 -1.062 1.00 0.00 C ATOM 200 OG SER A 11 -1.921 -5.287 -0.028 1.00 0.00 O ATOM 0 H SER A 11 -0.473 -3.136 0.780 1.00 0.00 H new ATOM 0 HA SER A 11 0.687 -5.397 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.694 -3.632 -1.229 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.322 -5.165 -1.993 1.00 0.00 H new ATOM 0 HG SER A 11 -2.864 -5.390 -0.275 1.00 0.00 H new ATOM 206 N PHE A 12 1.042 -2.455 -1.888 1.00 0.00 N ATOM 207 CA PHE A 12 1.716 -1.720 -2.952 1.00 0.00 C ATOM 208 C PHE A 12 3.226 -1.937 -2.897 1.00 0.00 C ATOM 209 O PHE A 12 3.915 -1.823 -3.910 1.00 0.00 O ATOM 210 CB PHE A 12 1.399 -0.227 -2.848 1.00 0.00 C ATOM 211 CG PHE A 12 1.109 0.418 -4.173 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.053 0.400 -5.188 1.00 0.00 C ATOM 213 CD2 PHE A 12 -0.106 1.042 -4.404 1.00 0.00 C ATOM 214 CE1 PHE A 12 1.789 0.993 -6.409 1.00 0.00 C ATOM 215 CE2 PHE A 12 -0.376 1.636 -5.622 1.00 0.00 C ATOM 216 CZ PHE A 12 0.573 1.611 -6.626 1.00 0.00 C ATOM 0 H PHE A 12 0.631 -1.866 -1.164 1.00 0.00 H new ATOM 0 HA PHE A 12 1.350 -2.098 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.540 -0.091 -2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.241 0.283 -2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.005 -0.082 -5.023 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.851 1.064 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.533 0.973 -7.192 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.327 2.119 -5.789 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.364 2.074 -7.579 1.00 0.00 H new ATOM 226 N SER A 13 3.735 -2.249 -1.708 1.00 0.00 N ATOM 227 CA SER A 13 5.164 -2.480 -1.523 1.00 0.00 C ATOM 228 C SER A 13 5.677 -3.543 -2.490 1.00 0.00 C ATOM 229 O SER A 13 6.798 -3.454 -2.989 1.00 0.00 O ATOM 230 CB SER A 13 5.451 -2.903 -0.081 1.00 0.00 C ATOM 231 OG SER A 13 6.597 -2.242 0.427 1.00 0.00 O ATOM 0 H SER A 13 3.179 -2.348 -0.859 1.00 0.00 H new ATOM 0 HA SER A 13 5.686 -1.546 -1.732 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.589 -2.676 0.546 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.601 -3.982 -0.038 1.00 0.00 H new ATOM 0 HG SER A 13 6.758 -2.529 1.350 1.00 0.00 H new ATOM 237 N LYS A 14 4.847 -4.548 -2.751 1.00 0.00 N ATOM 238 CA LYS A 14 5.216 -5.626 -3.660 1.00 0.00 C ATOM 239 C LYS A 14 5.322 -5.114 -5.092 1.00 0.00 C ATOM 240 O LYS A 14 6.151 -5.584 -5.871 1.00 0.00 O ATOM 241 CB LYS A 14 4.190 -6.760 -3.583 1.00 0.00 C ATOM 242 CG LYS A 14 4.812 -8.147 -3.620 1.00 0.00 C ATOM 243 CD LYS A 14 5.324 -8.495 -5.010 1.00 0.00 C ATOM 244 CE LYS A 14 6.832 -8.692 -5.017 1.00 0.00 C ATOM 245 NZ LYS A 14 7.240 -9.827 -5.891 1.00 0.00 N ATOM 0 H LYS A 14 3.915 -4.638 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 14 6.191 -6.008 -3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.612 -6.654 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.490 -6.663 -4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.634 -8.197 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.074 -8.886 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.836 -9.404 -5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.057 -7.700 -5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.316 -7.778 -5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.179 -8.874 -4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.275 -9.928 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.799 -10.705 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.932 -9.642 -6.867 1.00 0.00 H new ATOM 259 N ILE A 15 4.476 -4.147 -5.432 1.00 0.00 N ATOM 260 CA ILE A 15 4.473 -3.569 -6.770 1.00 0.00 C ATOM 261 C ILE A 15 5.507 -2.454 -6.890 1.00 0.00 C ATOM 262 O ILE A 15 6.086 -2.244 -7.956 1.00 0.00 O ATOM 263 CB ILE A 15 3.086 -3.006 -7.136 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.993 -4.024 -6.805 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.039 -2.630 -8.610 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.595 -3.527 -7.100 1.00 0.00 C ATOM 0 H ILE A 15 3.784 -3.747 -4.799 1.00 0.00 H new ATOM 0 HA ILE A 15 4.726 -4.373 -7.461 1.00 0.00 H new ATOM 0 HB ILE A 15 2.908 -2.107 -6.546 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.173 -4.936 -7.374 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.061 -4.288 -5.750 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.053 -2.234 -8.853 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.795 -1.873 -8.817 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.235 -3.514 -9.217 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.128 -4.300 -6.841 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.395 -2.632 -6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.509 -3.290 -8.161 1.00 0.00 H new ATOM 278 N GLN A 16 5.734 -1.743 -5.791 1.00 0.00 N ATOM 279 CA GLN A 16 6.698 -0.649 -5.773 1.00 0.00 C ATOM 280 C GLN A 16 8.097 -1.152 -6.114 1.00 0.00 C ATOM 281 O GLN A 16 8.902 -0.429 -6.701 1.00 0.00 O ATOM 282 CB GLN A 16 6.706 0.030 -4.403 1.00 0.00 C ATOM 283 CG GLN A 16 6.899 1.536 -4.471 1.00 0.00 C ATOM 284 CD GLN A 16 7.774 2.064 -3.351 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.862 1.463 -2.281 1.00 0.00 O ATOM 286 NE2 GLN A 16 8.427 3.195 -3.593 1.00 0.00 N ATOM 0 H GLN A 16 5.263 -1.905 -4.901 1.00 0.00 H new ATOM 0 HA GLN A 16 6.399 0.078 -6.528 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.766 -0.185 -3.895 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.502 -0.403 -3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.346 1.798 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.926 2.025 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.325 3.660 -4.495 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.031 3.599 -2.877 1.00 0.00 H new ATOM 295 N ASN A 17 8.381 -2.396 -5.741 1.00 0.00 N ATOM 296 CA ASN A 17 9.683 -2.995 -6.008 1.00 0.00 C ATOM 297 C ASN A 17 9.804 -3.405 -7.472 1.00 0.00 C ATOM 298 O ASN A 17 10.805 -3.116 -8.127 1.00 0.00 O ATOM 299 CB ASN A 17 9.902 -4.212 -5.106 1.00 0.00 C ATOM 300 CG ASN A 17 10.579 -3.848 -3.799 1.00 0.00 C ATOM 301 OD1 ASN A 17 10.491 -2.711 -3.336 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.260 -4.816 -3.197 1.00 0.00 N ATOM 0 H ASN A 17 7.727 -3.008 -5.253 1.00 0.00 H new ATOM 0 HA ASN A 17 10.449 -2.249 -5.794 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.942 -4.683 -4.896 1.00 0.00 H new ATOM 0 HB3 ASN A 17 10.509 -4.948 -5.634 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.737 -4.631 -2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.306 -5.744 -3.617 1.00 0.00 H new ATOM 309 N ASP A 18 8.777 -4.080 -7.978 1.00 0.00 N ATOM 310 CA ASP A 18 8.768 -4.529 -9.365 1.00 0.00 C ATOM 311 C ASP A 18 8.100 -3.498 -10.269 1.00 0.00 C ATOM 312 O ASP A 18 6.920 -3.185 -10.106 1.00 0.00 O ATOM 313 CB ASP A 18 8.044 -5.872 -9.483 1.00 0.00 C ATOM 314 CG ASP A 18 8.693 -6.790 -10.501 1.00 0.00 C ATOM 315 OD1 ASP A 18 9.909 -6.641 -10.745 1.00 0.00 O ATOM 316 OD2 ASP A 18 7.985 -7.658 -11.054 1.00 0.00 O ATOM 0 H ASP A 18 7.941 -4.328 -7.449 1.00 0.00 H new ATOM 0 HA ASP A 18 9.802 -4.651 -9.687 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.033 -6.363 -8.510 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.005 -5.698 -9.764 1.00 0.00 H new ATOM 321 N LYS A 19 8.863 -2.972 -11.221 1.00 0.00 N ATOM 322 CA LYS A 19 8.346 -1.975 -12.152 1.00 0.00 C ATOM 323 C LYS A 19 7.635 -2.643 -13.325 1.00 0.00 C ATOM 324 O LYS A 19 6.477 -2.344 -13.615 1.00 0.00 O ATOM 325 CB LYS A 19 9.484 -1.091 -12.666 1.00 0.00 C ATOM 326 CG LYS A 19 9.033 0.298 -13.087 1.00 0.00 C ATOM 327 CD LYS A 19 8.726 0.359 -14.575 1.00 0.00 C ATOM 328 CE LYS A 19 7.228 0.391 -14.836 1.00 0.00 C ATOM 329 NZ LYS A 19 6.752 1.761 -15.172 1.00 0.00 N ATOM 0 H LYS A 19 9.842 -3.219 -11.368 1.00 0.00 H new ATOM 0 HA LYS A 19 7.625 -1.355 -11.620 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.241 -0.998 -11.887 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.960 -1.582 -13.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.146 0.581 -12.520 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.810 1.023 -12.845 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.190 1.246 -15.007 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.165 -0.505 -15.073 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.988 -0.288 -15.654 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.698 0.028 -13.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.726 1.740 -15.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.958 2.404 -14.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.238 2.097 -16.027 1.00 0.00 H new HETATM 343 N NH2 A 20 8.334 -3.549 -13.999 1.00 0.00 N TER 346 NH2 A 20