USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 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 : X 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 1 LYS NZ :NH3+ -172:sc=-0.00433 (180deg=-0.0951) USER MOD Single : X 2 LYS NZ :NH3+ -172:sc=-0.00655 (180deg=-0.0855) USER MOD Single : X 4 LYS NZ :NH3+ -163:sc= -0.0392 (180deg=-0.348) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 170:sc= -0.0117 (180deg=-0.116) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ -107:sc= 0.361 (180deg=-0.193) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -6.835 -7.566 -3.112 1.00 0.00 N ATOM 2 CA LYS X 1 -6.660 -6.827 -1.847 1.00 0.00 C ATOM 3 C LYS X 1 -6.065 -5.450 -2.103 1.00 0.00 C ATOM 4 O LYS X 1 -4.846 -5.289 -2.203 1.00 0.00 O ATOM 5 CB LYS X 1 -5.765 -7.615 -0.889 1.00 0.00 C ATOM 6 CG LYS X 1 -6.436 -8.835 -0.271 1.00 0.00 C ATOM 7 CD LYS X 1 -7.642 -8.429 0.561 1.00 0.00 C ATOM 8 CE LYS X 1 -8.311 -9.628 1.221 1.00 0.00 C ATOM 9 NZ LYS X 1 -8.879 -10.568 0.220 1.00 0.00 N ATOM 0 H1 LYS X 1 -7.242 -8.502 -2.914 1.00 0.00 H new ATOM 0 H2 LYS X 1 -7.474 -7.036 -3.738 1.00 0.00 H new ATOM 0 H3 LYS X 1 -5.912 -7.681 -3.577 1.00 0.00 H new ATOM 0 HA LYS X 1 -7.641 -6.700 -1.390 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -4.873 -7.937 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -5.434 -6.952 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -6.747 -9.522 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -5.721 -9.370 0.354 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -7.331 -7.720 1.328 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -8.364 -7.915 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -7.584 -10.153 1.840 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -9.104 -9.282 1.884 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -9.440 -11.296 0.707 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -9.489 -10.045 -0.441 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -8.106 -11.022 -0.308 1.00 0.00 H new ATOM 25 N LYS X 2 -6.937 -4.458 -2.210 1.00 0.00 N ATOM 26 CA LYS X 2 -6.517 -3.082 -2.440 1.00 0.00 C ATOM 27 C LYS X 2 -7.302 -2.122 -1.555 1.00 0.00 C ATOM 28 O LYS X 2 -7.330 -0.917 -1.800 1.00 0.00 O ATOM 29 CB LYS X 2 -6.702 -2.699 -3.913 1.00 0.00 C ATOM 30 CG LYS X 2 -5.698 -3.349 -4.853 1.00 0.00 C ATOM 31 CD LYS X 2 -4.271 -2.934 -4.520 1.00 0.00 C ATOM 32 CE LYS X 2 -3.273 -3.509 -5.511 1.00 0.00 C ATOM 33 NZ LYS X 2 -3.243 -4.991 -5.475 1.00 0.00 N ATOM 0 H LYS X 2 -7.947 -4.581 -2.141 1.00 0.00 H new ATOM 0 HA LYS X 2 -5.460 -3.008 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -7.709 -2.976 -4.226 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -6.625 -1.616 -4.008 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -5.787 -4.433 -4.788 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -5.928 -3.071 -5.881 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -4.199 -1.846 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -4.020 -3.270 -3.514 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -3.529 -3.176 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -2.279 -3.121 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -2.459 -5.337 -6.064 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -3.108 -5.312 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -4.142 -5.365 -5.841 1.00 0.00 H new ATOM 47 N LEU X 3 -7.937 -2.661 -0.524 1.00 0.00 N ATOM 48 CA LEU X 3 -8.745 -1.852 0.377 1.00 0.00 C ATOM 49 C LEU X 3 -8.322 -2.060 1.829 1.00 0.00 C ATOM 50 O LEU X 3 -8.670 -3.062 2.452 1.00 0.00 O ATOM 51 CB LEU X 3 -10.231 -2.189 0.205 1.00 0.00 C ATOM 52 CG LEU X 3 -11.195 -1.357 1.057 1.00 0.00 C ATOM 53 CD1 LEU X 3 -11.093 0.120 0.703 1.00 0.00 C ATOM 54 CD2 LEU X 3 -12.625 -1.853 0.878 1.00 0.00 C ATOM 0 H LEU X 3 -7.908 -3.654 -0.291 1.00 0.00 H new ATOM 0 HA LEU X 3 -8.588 -0.804 0.124 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -10.496 -2.060 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -10.378 -3.242 0.444 1.00 0.00 H new ATOM 0 HG LEU X 3 -10.915 -1.475 2.104 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -11.786 0.691 1.321 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -10.076 0.468 0.883 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -11.344 0.260 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -13.298 -1.252 1.490 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -12.912 -1.766 -0.170 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -12.689 -2.897 1.186 1.00 0.00 H new ATOM 66 N LYS X 4 -7.555 -1.113 2.352 1.00 0.00 N ATOM 67 CA LYS X 4 -7.139 -1.136 3.749 1.00 0.00 C ATOM 68 C LYS X 4 -7.582 0.142 4.453 1.00 0.00 C ATOM 69 O LYS X 4 -6.976 0.555 5.442 1.00 0.00 O ATOM 70 CB LYS X 4 -5.615 -1.287 3.864 1.00 0.00 C ATOM 71 CG LYS X 4 -5.091 -2.670 3.504 1.00 0.00 C ATOM 72 CD LYS X 4 -3.577 -2.741 3.659 1.00 0.00 C ATOM 73 CE LYS X 4 -3.056 -4.163 3.509 1.00 0.00 C ATOM 74 NZ LYS X 4 -3.575 -5.059 4.574 1.00 0.00 N ATOM 0 H LYS X 4 -7.205 -0.313 1.825 1.00 0.00 H new ATOM 0 HA LYS X 4 -7.612 -1.994 4.228 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -5.139 -0.551 3.215 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -5.315 -1.053 4.885 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -5.560 -3.418 4.143 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -5.366 -2.910 2.477 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -3.106 -2.101 2.913 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -3.294 -2.352 4.637 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -3.344 -4.554 2.533 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -1.966 -4.155 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -2.993 -5.920 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -3.536 -4.568 5.490 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -4.560 -5.317 4.361 1.00 0.00 H new ATOM 88 N LEU X 5 -8.659 0.737 3.934 1.00 0.00 N ATOM 89 CA LEU X 5 -9.165 2.027 4.407 1.00 0.00 C ATOM 90 C LEU X 5 -8.155 3.140 4.124 1.00 0.00 C ATOM 91 O LEU X 5 -7.143 3.268 4.815 1.00 0.00 O ATOM 92 CB LEU X 5 -9.509 1.980 5.902 1.00 0.00 C ATOM 93 CG LEU X 5 -10.152 3.252 6.464 1.00 0.00 C ATOM 94 CD1 LEU X 5 -11.489 3.520 5.795 1.00 0.00 C ATOM 95 CD2 LEU X 5 -10.327 3.140 7.968 1.00 0.00 C ATOM 0 H LEU X 5 -9.206 0.336 3.172 1.00 0.00 H new ATOM 0 HA LEU X 5 -10.083 2.243 3.860 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -10.185 1.143 6.077 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -8.597 1.775 6.462 1.00 0.00 H new ATOM 0 HG LEU X 5 -9.488 4.090 6.253 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -11.928 4.428 6.209 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -11.341 3.646 4.722 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -12.160 2.679 5.972 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -10.785 4.052 8.350 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -10.968 2.289 8.197 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -9.354 2.998 8.438 1.00 0.00 H new ATOM 107 N ALA X 6 -8.457 3.941 3.106 1.00 0.00 N ATOM 108 CA ALA X 6 -7.564 5.003 2.645 1.00 0.00 C ATOM 109 C ALA X 6 -6.208 4.441 2.215 1.00 0.00 C ATOM 110 O ALA X 6 -5.167 4.799 2.771 1.00 0.00 O ATOM 111 CB ALA X 6 -7.399 6.069 3.723 1.00 0.00 C ATOM 0 H ALA X 6 -9.326 3.873 2.577 1.00 0.00 H new ATOM 0 HA ALA X 6 -8.017 5.469 1.770 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -6.731 6.851 3.362 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -8.371 6.502 3.958 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -6.977 5.617 4.620 1.00 0.00 H new ATOM 117 N PRO X 7 -6.194 3.563 1.194 1.00 0.00 N ATOM 118 CA PRO X 7 -4.972 2.897 0.743 1.00 0.00 C ATOM 119 C PRO X 7 -4.008 3.862 0.066 1.00 0.00 C ATOM 120 O PRO X 7 -2.792 3.680 0.121 1.00 0.00 O ATOM 121 CB PRO X 7 -5.466 1.847 -0.261 1.00 0.00 C ATOM 122 CG PRO X 7 -6.947 1.790 -0.085 1.00 0.00 C ATOM 123 CD PRO X 7 -7.355 3.150 0.394 1.00 0.00 C ATOM 0 HA PRO X 7 -4.418 2.469 1.579 1.00 0.00 H new ATOM 0 HB2 PRO X 7 -5.203 2.126 -1.281 1.00 0.00 H new ATOM 0 HB3 PRO X 7 -5.011 0.876 -0.068 1.00 0.00 H new ATOM 0 HG2 PRO X 7 -7.443 1.541 -1.023 1.00 0.00 H new ATOM 0 HG3 PRO X 7 -7.226 1.022 0.636 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -7.542 3.834 -0.434 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -8.267 3.114 0.990 1.00 0.00 H new ATOM 131 N ALA X 8 -4.555 4.898 -0.559 1.00 0.00 N ATOM 132 CA ALA X 8 -3.743 5.896 -1.241 1.00 0.00 C ATOM 133 C ALA X 8 -3.297 6.979 -0.264 1.00 0.00 C ATOM 134 O ALA X 8 -2.557 7.897 -0.624 1.00 0.00 O ATOM 135 CB ALA X 8 -4.520 6.509 -2.399 1.00 0.00 C ATOM 0 H ALA X 8 -5.560 5.068 -0.607 1.00 0.00 H new ATOM 0 HA ALA X 8 -2.855 5.407 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -3.900 7.253 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -4.793 5.728 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -5.424 6.985 -2.019 1.00 0.00 H new ATOM 141 N LYS X 9 -3.748 6.857 0.976 1.00 0.00 N ATOM 142 CA LYS X 9 -3.435 7.834 2.007 1.00 0.00 C ATOM 143 C LYS X 9 -2.496 7.247 3.055 1.00 0.00 C ATOM 144 O LYS X 9 -1.445 7.815 3.347 1.00 0.00 O ATOM 145 CB LYS X 9 -4.726 8.313 2.668 1.00 0.00 C ATOM 146 CG LYS X 9 -4.522 9.374 3.732 1.00 0.00 C ATOM 147 CD LYS X 9 -5.834 9.717 4.411 1.00 0.00 C ATOM 148 CE LYS X 9 -5.662 10.821 5.439 1.00 0.00 C ATOM 149 NZ LYS X 9 -6.936 11.126 6.143 1.00 0.00 N ATOM 0 H LYS X 9 -4.335 6.086 1.293 1.00 0.00 H new ATOM 0 HA LYS X 9 -2.930 8.679 1.539 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -5.390 8.708 1.899 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -5.231 7.457 3.116 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -3.806 9.019 4.473 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -4.096 10.270 3.281 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -6.561 10.028 3.661 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -6.236 8.828 4.896 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -4.907 10.525 6.167 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -5.295 11.721 4.947 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -6.777 11.885 6.836 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -7.650 11.433 5.452 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -7.274 10.274 6.634 1.00 0.00 H new ATOM 163 N LEU X 10 -2.871 6.105 3.616 1.00 0.00 N ATOM 164 CA LEU X 10 -2.085 5.482 4.671 1.00 0.00 C ATOM 165 C LEU X 10 -0.907 4.712 4.089 1.00 0.00 C ATOM 166 O LEU X 10 0.249 5.008 4.391 1.00 0.00 O ATOM 167 CB LEU X 10 -2.964 4.550 5.505 1.00 0.00 C ATOM 168 CG LEU X 10 -2.263 3.903 6.698 1.00 0.00 C ATOM 169 CD1 LEU X 10 -1.801 4.962 7.688 1.00 0.00 C ATOM 170 CD2 LEU X 10 -3.179 2.899 7.374 1.00 0.00 C ATOM 0 H LEU X 10 -3.714 5.592 3.358 1.00 0.00 H new ATOM 0 HA LEU X 10 -1.694 6.270 5.315 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -3.823 5.113 5.869 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -3.350 3.762 4.858 1.00 0.00 H new ATOM 0 HG LEU X 10 -1.384 3.372 6.333 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -1.304 4.481 8.530 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -1.105 5.641 7.196 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -2.663 5.524 8.048 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -2.663 2.448 8.221 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -4.078 3.405 7.725 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -3.455 2.121 6.662 1.00 0.00 H new ATOM 182 N ALA X 11 -1.208 3.730 3.247 1.00 0.00 N ATOM 183 CA ALA X 11 -0.173 2.911 2.631 1.00 0.00 C ATOM 184 C ALA X 11 0.619 3.723 1.616 1.00 0.00 C ATOM 185 O ALA X 11 1.839 3.830 1.721 1.00 0.00 O ATOM 186 CB ALA X 11 -0.786 1.683 1.974 1.00 0.00 C ATOM 0 H ALA X 11 -2.160 3.482 2.976 1.00 0.00 H new ATOM 0 HA ALA X 11 0.512 2.578 3.411 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.002 1.083 1.519 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -1.306 1.090 2.726 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -1.493 1.996 1.206 1.00 0.00 H new ATOM 192 N LEU X 12 -0.094 4.302 0.647 1.00 0.00 N ATOM 193 CA LEU X 12 0.515 5.143 -0.384 1.00 0.00 C ATOM 194 C LEU X 12 1.665 4.410 -1.075 1.00 0.00 C ATOM 195 O LEU X 12 2.832 4.795 -0.957 1.00 0.00 O ATOM 196 CB LEU X 12 0.990 6.472 0.224 1.00 0.00 C ATOM 197 CG LEU X 12 1.585 7.479 -0.762 1.00 0.00 C ATOM 198 CD1 LEU X 12 0.567 7.856 -1.826 1.00 0.00 C ATOM 199 CD2 LEU X 12 2.071 8.717 -0.024 1.00 0.00 C ATOM 0 H LEU X 12 -1.105 4.201 0.556 1.00 0.00 H new ATOM 0 HA LEU X 12 -0.238 5.364 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU X 12 0.146 6.941 0.729 1.00 0.00 H new ATOM 0 HB3 LEU X 12 1.737 6.254 0.987 1.00 0.00 H new ATOM 0 HG LEU X 12 2.437 7.014 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU X 12 1.011 8.573 -2.517 1.00 0.00 H new ATOM 0 HD12 LEU X 12 0.266 6.963 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -0.307 8.303 -1.352 1.00 0.00 H new ATOM 0 HD21 LEU X 12 2.492 9.425 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU X 12 1.234 9.182 0.497 1.00 0.00 H new ATOM 0 HD23 LEU X 12 2.836 8.433 0.699 1.00 0.00 H new ATOM 211 N LEU X 13 1.312 3.338 -1.790 1.00 0.00 N ATOM 212 CA LEU X 13 2.287 2.503 -2.495 1.00 0.00 C ATOM 213 C LEU X 13 3.371 2.021 -1.536 1.00 0.00 C ATOM 214 O LEU X 13 4.561 2.218 -1.774 1.00 0.00 O ATOM 215 CB LEU X 13 2.915 3.255 -3.685 1.00 0.00 C ATOM 216 CG LEU X 13 1.994 3.502 -4.891 1.00 0.00 C ATOM 217 CD1 LEU X 13 1.294 2.214 -5.306 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.984 4.608 -4.600 1.00 0.00 C ATOM 0 H LEU X 13 0.347 3.026 -1.896 1.00 0.00 H new ATOM 0 HA LEU X 13 1.758 1.636 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU X 13 3.279 4.219 -3.328 1.00 0.00 H new ATOM 0 HB3 LEU X 13 3.784 2.692 -4.026 1.00 0.00 H new ATOM 0 HG LEU X 13 2.613 3.835 -5.724 1.00 0.00 H new ATOM 0 HD11 LEU X 13 0.647 2.411 -6.161 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.039 1.467 -5.579 1.00 0.00 H new ATOM 0 HD13 LEU X 13 0.694 1.842 -4.475 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.348 4.758 -5.472 1.00 0.00 H new ATOM 0 HD22 LEU X 13 0.369 4.323 -3.747 1.00 0.00 H new ATOM 0 HD23 LEU X 13 1.513 5.533 -4.373 1.00 0.00 H new ATOM 230 N TRP X 14 2.932 1.371 -0.460 1.00 0.00 N ATOM 231 CA TRP X 14 3.824 0.922 0.607 1.00 0.00 C ATOM 232 C TRP X 14 5.008 0.122 0.067 1.00 0.00 C ATOM 233 O TRP X 14 6.143 0.334 0.479 1.00 0.00 O ATOM 234 CB TRP X 14 3.038 0.072 1.613 1.00 0.00 C ATOM 235 CG TRP X 14 3.820 -0.293 2.841 1.00 0.00 C ATOM 236 CD1 TRP X 14 4.689 -1.339 2.983 1.00 0.00 C ATOM 237 CD2 TRP X 14 3.787 0.376 4.107 1.00 0.00 C ATOM 238 NE1 TRP X 14 5.211 -1.347 4.253 1.00 0.00 N ATOM 239 CE2 TRP X 14 4.676 -0.305 4.962 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.106 1.497 4.595 1.00 0.00 C ATOM 241 CZ2 TRP X 14 4.888 0.090 6.283 1.00 0.00 C ATOM 242 CZ3 TRP X 14 3.317 1.885 5.907 1.00 0.00 C ATOM 243 CH2 TRP X 14 4.208 1.189 6.734 1.00 0.00 C ATOM 0 H TRP X 14 1.951 1.141 -0.303 1.00 0.00 H new ATOM 0 HA TRP X 14 4.224 1.809 1.099 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.142 0.616 1.913 1.00 0.00 H new ATOM 0 HB3 TRP X 14 2.706 -0.842 1.121 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.929 -2.054 2.210 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.888 -2.021 4.611 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.429 2.049 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 5.565 -0.452 6.927 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.785 2.739 6.300 1.00 0.00 H new ATOM 0 HH2 TRP X 14 4.362 1.526 7.748 1.00 0.00 H new ATOM 254 N LYS X 15 4.736 -0.786 -0.863 1.00 0.00 N ATOM 255 CA LYS X 15 5.768 -1.663 -1.404 1.00 0.00 C ATOM 256 C LYS X 15 6.853 -0.872 -2.132 1.00 0.00 C ATOM 257 O LYS X 15 8.006 -1.295 -2.182 1.00 0.00 O ATOM 258 CB LYS X 15 5.147 -2.705 -2.341 1.00 0.00 C ATOM 259 CG LYS X 15 4.219 -3.683 -1.634 1.00 0.00 C ATOM 260 CD LYS X 15 4.947 -4.444 -0.539 1.00 0.00 C ATOM 261 CE LYS X 15 4.024 -5.406 0.192 1.00 0.00 C ATOM 262 NZ LYS X 15 3.502 -6.473 -0.704 1.00 0.00 N ATOM 0 H LYS X 15 3.808 -0.934 -1.259 1.00 0.00 H new ATOM 0 HA LYS X 15 6.239 -2.177 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.591 -2.191 -3.125 1.00 0.00 H new ATOM 0 HB3 LYS X 15 5.945 -3.263 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.376 -3.142 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.810 -4.387 -2.358 1.00 0.00 H new ATOM 0 HD2 LYS X 15 5.779 -4.998 -0.974 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.372 -3.737 0.173 1.00 0.00 H new ATOM 0 HE2 LYS X 15 4.562 -5.862 1.023 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.188 -4.852 0.619 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 3.019 -7.198 -0.136 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.830 -6.059 -1.382 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 4.292 -6.909 -1.222 1.00 0.00 H new ATOM 276 N ALA X 16 6.488 0.280 -2.681 1.00 0.00 N ATOM 277 CA ALA X 16 7.442 1.120 -3.388 1.00 0.00 C ATOM 278 C ALA X 16 8.419 1.749 -2.405 1.00 0.00 C ATOM 279 O ALA X 16 9.632 1.728 -2.616 1.00 0.00 O ATOM 280 CB ALA X 16 6.723 2.194 -4.186 1.00 0.00 C ATOM 0 H ALA X 16 5.539 0.652 -2.649 1.00 0.00 H new ATOM 0 HA ALA X 16 8.002 0.496 -4.085 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.455 2.811 -4.707 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.060 1.725 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.137 2.818 -3.511 1.00 0.00 H new ATOM 286 N LEU X 17 7.883 2.294 -1.319 1.00 0.00 N ATOM 287 CA LEU X 17 8.711 2.872 -0.270 1.00 0.00 C ATOM 288 C LEU X 17 9.519 1.781 0.420 1.00 0.00 C ATOM 289 O LEU X 17 10.664 1.995 0.816 1.00 0.00 O ATOM 290 CB LEU X 17 7.860 3.629 0.763 1.00 0.00 C ATOM 291 CG LEU X 17 7.328 5.000 0.327 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.464 5.894 -0.145 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.268 4.864 -0.754 1.00 0.00 C ATOM 0 H LEU X 17 6.880 2.347 -1.143 1.00 0.00 H new ATOM 0 HA LEU X 17 9.391 3.586 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.010 3.002 1.033 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.456 3.764 1.665 1.00 0.00 H new ATOM 0 HG LEU X 17 6.861 5.466 1.195 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.064 6.861 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.177 6.036 0.667 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.967 5.427 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.912 5.853 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.697 4.367 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.434 4.274 -0.374 1.00 0.00 H new ATOM 305 N ALA X 18 8.918 0.603 0.535 1.00 0.00 N ATOM 306 CA ALA X 18 9.571 -0.544 1.150 1.00 0.00 C ATOM 307 C ALA X 18 10.782 -0.996 0.339 1.00 0.00 C ATOM 308 O ALA X 18 11.703 -1.610 0.880 1.00 0.00 O ATOM 309 CB ALA X 18 8.583 -1.689 1.315 1.00 0.00 C ATOM 0 H ALA X 18 7.970 0.417 0.207 1.00 0.00 H new ATOM 0 HA ALA X 18 9.925 -0.240 2.135 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.085 -2.539 1.776 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.757 -1.368 1.949 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.198 -1.981 0.338 1.00 0.00 H new ATOM 315 N LEU X 19 10.776 -0.695 -0.955 1.00 0.00 N ATOM 316 CA LEU X 19 11.908 -1.011 -1.816 1.00 0.00 C ATOM 317 C LEU X 19 13.130 -0.191 -1.417 1.00 0.00 C ATOM 318 O LEU X 19 14.191 -0.742 -1.120 1.00 0.00 O ATOM 319 CB LEU X 19 11.568 -0.753 -3.288 1.00 0.00 C ATOM 320 CG LEU X 19 10.526 -1.694 -3.895 1.00 0.00 C ATOM 321 CD1 LEU X 19 10.209 -1.295 -5.329 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.019 -3.135 -3.837 1.00 0.00 C ATOM 0 H LEU X 19 10.000 -0.233 -1.430 1.00 0.00 H new ATOM 0 HA LEU X 19 12.134 -2.070 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.209 0.271 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.484 -0.827 -3.873 1.00 0.00 H new ATOM 0 HG LEU X 19 9.609 -1.616 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.466 -1.978 -5.741 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.816 -0.278 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.118 -1.343 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.268 -3.794 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU X 19 11.949 -3.224 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.193 -3.419 -2.799 1.00 0.00 H new ATOM 334 N LYS X 20 12.969 1.127 -1.381 1.00 0.00 N ATOM 335 CA LYS X 20 14.081 2.013 -1.060 1.00 0.00 C ATOM 336 C LYS X 20 14.366 2.004 0.440 1.00 0.00 C ATOM 337 O LYS X 20 15.402 2.495 0.886 1.00 0.00 O ATOM 338 CB LYS X 20 13.811 3.440 -1.549 1.00 0.00 C ATOM 339 CG LYS X 20 12.644 4.132 -0.857 1.00 0.00 C ATOM 340 CD LYS X 20 12.439 5.540 -1.398 1.00 0.00 C ATOM 341 CE LYS X 20 13.687 6.391 -1.220 1.00 0.00 C ATOM 342 NZ LYS X 20 13.597 7.675 -1.960 1.00 0.00 N ATOM 0 H LYS X 20 12.086 1.602 -1.569 1.00 0.00 H new ATOM 0 HA LYS X 20 14.964 1.641 -1.580 1.00 0.00 H new ATOM 0 HB2 LYS X 20 14.711 4.038 -1.402 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.618 3.413 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.735 3.548 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.828 4.175 0.216 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.178 5.491 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS X 20 11.600 6.010 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.839 6.594 -0.160 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.558 5.834 -1.566 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 14.468 8.223 -1.811 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 13.478 7.483 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 12.782 8.219 -1.613 1.00 0.00 H new ATOM 356 N LEU X 21 13.439 1.448 1.211 1.00 0.00 N ATOM 357 CA LEU X 21 13.636 1.273 2.644 1.00 0.00 C ATOM 358 C LEU X 21 14.718 0.219 2.876 1.00 0.00 C ATOM 359 O LEU X 21 15.635 0.417 3.668 1.00 0.00 O ATOM 360 CB LEU X 21 12.308 0.863 3.313 1.00 0.00 C ATOM 361 CG LEU X 21 12.232 1.023 4.839 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.023 -0.062 5.554 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.721 2.401 5.252 1.00 0.00 C ATOM 0 H LEU X 21 12.541 1.110 0.866 1.00 0.00 H new ATOM 0 HA LEU X 21 13.960 2.213 3.092 1.00 0.00 H new ATOM 0 HB2 LEU X 21 11.506 1.451 2.868 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.111 -0.181 3.069 1.00 0.00 H new ATOM 0 HG LEU X 21 11.188 0.918 5.134 1.00 0.00 H new ATOM 0 HD11 LEU X 21 12.947 0.083 6.632 1.00 0.00 H new ATOM 0 HD12 LEU X 21 12.620 -1.040 5.290 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.069 -0.007 5.254 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.661 2.499 6.336 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.755 2.531 4.933 1.00 0.00 H new ATOM 0 HD23 LEU X 21 12.098 3.163 4.784 1.00 0.00 H new ATOM 375 N LYS X 22 14.610 -0.895 2.158 1.00 0.00 N ATOM 376 CA LYS X 22 15.619 -1.948 2.215 1.00 0.00 C ATOM 377 C LYS X 22 16.923 -1.450 1.604 1.00 0.00 C ATOM 378 O LYS X 22 18.013 -1.860 1.998 1.00 0.00 O ATOM 379 CB LYS X 22 15.155 -3.180 1.436 1.00 0.00 C ATOM 380 CG LYS X 22 13.834 -3.767 1.905 1.00 0.00 C ATOM 381 CD LYS X 22 13.377 -4.873 0.969 1.00 0.00 C ATOM 382 CE LYS X 22 12.055 -5.488 1.408 1.00 0.00 C ATOM 383 NZ LYS X 22 10.964 -4.481 1.503 1.00 0.00 N ATOM 0 H LYS X 22 13.832 -1.092 1.528 1.00 0.00 H new ATOM 0 HA LYS X 22 15.772 -2.216 3.261 1.00 0.00 H new ATOM 0 HB2 LYS X 22 15.066 -2.915 0.383 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.924 -3.949 1.507 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.943 -4.161 2.916 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.077 -2.984 1.948 1.00 0.00 H new ATOM 0 HD2 LYS X 22 13.273 -4.473 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS X 22 14.141 -5.650 0.927 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.767 -6.266 0.701 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.186 -5.970 2.377 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 10.751 -4.293 2.503 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.265 -3.599 1.041 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.112 -4.846 1.031 1.00 0.00 H new ATOM 397 N LYS X 23 16.784 -0.551 0.643 1.00 0.00 N ATOM 398 CA LYS X 23 17.904 -0.060 -0.145 1.00 0.00 C ATOM 399 C LYS X 23 18.577 1.128 0.547 1.00 0.00 C ATOM 400 O LYS X 23 19.429 1.806 -0.032 1.00 0.00 O ATOM 401 CB LYS X 23 17.383 0.345 -1.525 1.00 0.00 C ATOM 402 CG LYS X 23 18.441 0.425 -2.612 1.00 0.00 C ATOM 403 CD LYS X 23 17.794 0.671 -3.962 1.00 0.00 C ATOM 404 CE LYS X 23 18.799 0.622 -5.097 1.00 0.00 C ATOM 405 NZ LYS X 23 18.132 0.761 -6.416 1.00 0.00 N ATOM 0 H LYS X 23 15.887 -0.139 0.386 1.00 0.00 H new ATOM 0 HA LYS X 23 18.653 -0.845 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS X 23 16.620 -0.370 -1.833 1.00 0.00 H new ATOM 0 HB3 LYS X 23 16.895 1.316 -1.442 1.00 0.00 H new ATOM 0 HG2 LYS X 23 19.143 1.227 -2.386 1.00 0.00 H new ATOM 0 HG3 LYS X 23 19.014 -0.502 -2.640 1.00 0.00 H new ATOM 0 HD2 LYS X 23 17.019 -0.076 -4.133 1.00 0.00 H new ATOM 0 HD3 LYS X 23 17.303 1.644 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS X 23 19.531 1.420 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS X 23 19.345 -0.321 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 18.846 0.724 -7.172 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 17.451 -0.015 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 17.631 1.672 -6.458 1.00 0.00 H new ATOM 419 N ALA X 24 18.192 1.376 1.791 1.00 0.00 N ATOM 420 CA ALA X 24 18.748 2.476 2.561 1.00 0.00 C ATOM 421 C ALA X 24 19.673 1.952 3.652 1.00 0.00 C ATOM 422 O ALA X 24 20.909 2.034 3.478 1.00 0.00 O ATOM 423 CB ALA X 24 17.637 3.321 3.165 1.00 0.00 C ATOM 424 OXT ALA X 24 19.164 1.437 4.669 1.00 0.00 O ATOM 0 H ALA X 24 17.493 0.826 2.290 1.00 0.00 H new ATOM 0 HA ALA X 24 19.331 3.105 1.888 1.00 0.00 H new ATOM 0 HB1 ALA X 24 18.073 4.140 3.738 1.00 0.00 H new ATOM 0 HB2 ALA X 24 17.014 3.727 2.368 1.00 0.00 H new ATOM 0 HB3 ALA X 24 17.026 2.703 3.823 1.00 0.00 H new TER 430 ALA X 24