USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (4 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 NoAdj-H: A 303 SEP H2 : A 303 SEP N : A 302 LYS C :(H bumps) USER MOD Single : A 298 THR OG1 : rot -24:sc= 0.37 USER MOD Single : A 299 ASN : amide:sc= -0.255 K(o=-0.25,f=-3.1!) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 30:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -159:sc= 0.621 (180deg=-0.43!) USER MOD Single : A 308 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.1) USER MOD Single : A 312 LYS NZ :NH3+ 179:sc= 2.32 (180deg=2.26) USER MOD Single : A 319 LYS NZ :NH3+ -154:sc= 1.89 (180deg=0.997) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 13.741 1.046 2.054 1.00 25.00 N ATOM 2 CA THR A 298 14.255 -0.139 2.809 1.00 25.00 C ATOM 3 C THR A 298 14.147 -1.412 1.963 1.00 25.00 C ATOM 4 O THR A 298 13.445 -2.362 2.315 1.00 25.00 O ATOM 5 CB THR A 298 13.442 -0.323 4.109 1.00 25.00 C ATOM 6 OG1 THR A 298 12.051 -0.184 3.813 1.00 25.00 O ATOM 7 CG2 THR A 298 13.806 0.735 5.141 1.00 25.00 C ATOM 0 HA THR A 298 15.304 0.037 3.049 1.00 25.00 H new ATOM 0 HB THR A 298 13.667 -1.311 4.511 1.00 25.00 H new ATOM 0 HG1 THR A 298 11.942 0.351 2.999 1.00 25.00 H new ATOM 0 HG21 THR A 298 13.217 0.579 6.045 1.00 25.00 H new ATOM 0 HG22 THR A 298 14.867 0.659 5.381 1.00 25.00 H new ATOM 0 HG23 THR A 298 13.595 1.725 4.737 1.00 25.00 H new ATOM 17 N ASN A 299 14.839 -1.429 0.832 1.00 25.00 N ATOM 18 CA ASN A 299 14.689 -2.498 -0.169 1.00 25.00 C ATOM 19 C ASN A 299 14.983 -3.899 0.357 1.00 25.00 C ATOM 20 O ASN A 299 14.326 -4.855 -0.032 1.00 25.00 O ATOM 21 CB ASN A 299 15.589 -2.210 -1.384 1.00 25.00 C ATOM 22 CG ASN A 299 15.181 -0.951 -2.133 1.00 25.00 C ATOM 23 OD1 ASN A 299 14.689 0.002 -1.539 1.00 25.00 O ATOM 24 ND2 ASN A 299 15.386 -0.939 -3.418 1.00 25.00 N ATOM 0 H ASN A 299 15.517 -0.712 0.576 1.00 25.00 H new ATOM 0 HA ASN A 299 13.636 -2.492 -0.451 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.622 -2.110 -1.050 1.00 25.00 H new ATOM 0 HB3 ASN A 299 15.555 -3.060 -2.065 1.00 25.00 H new ATOM 0 HD21 ASN A 299 15.135 -0.117 -3.967 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.798 -1.752 -3.876 1.00 25.00 H new ATOM 31 N ARG A 300 15.931 -4.005 1.276 1.00 25.00 N ATOM 32 CA ARG A 300 16.317 -5.306 1.853 1.00 25.00 C ATOM 33 C ARG A 300 15.125 -6.043 2.479 1.00 25.00 C ATOM 34 O ARG A 300 15.038 -7.262 2.396 1.00 25.00 O ATOM 35 CB ARG A 300 17.426 -5.118 2.909 1.00 25.00 C ATOM 36 CG ARG A 300 18.747 -4.567 2.334 1.00 25.00 C ATOM 37 CD ARG A 300 19.799 -4.271 3.425 1.00 25.00 C ATOM 38 NE ARG A 300 20.392 -5.490 4.014 1.00 25.00 N ATOM 39 CZ ARG A 300 21.358 -5.504 4.933 1.00 25.00 C ATOM 40 NH1 ARG A 300 21.879 -4.404 5.424 1.00 25.00 N ATOM 41 NH2 ARG A 300 21.809 -6.648 5.369 1.00 25.00 N ATOM 0 H ARG A 300 16.454 -3.211 1.646 1.00 25.00 H new ATOM 0 HA ARG A 300 16.691 -5.919 1.033 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.067 -4.440 3.683 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.622 -6.076 3.391 1.00 25.00 H new ATOM 0 HG2 ARG A 300 19.158 -5.287 1.626 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.542 -3.653 1.777 1.00 25.00 H new ATOM 0 HD2 ARG A 300 20.593 -3.660 2.997 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.335 -3.682 4.217 1.00 25.00 H new ATOM 0 HE ARG A 300 20.035 -6.390 3.693 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.546 -3.495 5.103 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.617 -4.458 6.126 1.00 25.00 H new ATOM 0 HH21 ARG A 300 21.423 -7.520 5.007 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.548 -6.670 6.072 1.00 25.00 H new ATOM 55 N ARG A 301 14.194 -5.309 3.077 1.00 25.00 N ATOM 56 CA ARG A 301 13.021 -5.936 3.702 1.00 25.00 C ATOM 57 C ARG A 301 12.031 -6.427 2.650 1.00 25.00 C ATOM 58 O ARG A 301 11.427 -7.478 2.813 1.00 25.00 O ATOM 59 CB ARG A 301 12.318 -4.958 4.659 1.00 25.00 C ATOM 60 CG ARG A 301 13.177 -4.498 5.857 1.00 25.00 C ATOM 61 CD ARG A 301 13.480 -5.627 6.866 1.00 25.00 C ATOM 62 NE ARG A 301 12.275 -6.097 7.577 1.00 25.00 N ATOM 63 CZ ARG A 301 12.261 -7.013 8.544 1.00 25.00 C ATOM 64 NH1 ARG A 301 13.352 -7.608 8.963 1.00 25.00 N ATOM 65 NH2 ARG A 301 11.128 -7.334 9.103 1.00 25.00 N ATOM 0 H ARG A 301 14.221 -4.292 3.146 1.00 25.00 H new ATOM 0 HA ARG A 301 13.377 -6.794 4.273 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.006 -4.079 4.094 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.412 -5.431 5.039 1.00 25.00 H new ATOM 0 HG2 ARG A 301 14.118 -4.092 5.485 1.00 25.00 H new ATOM 0 HG3 ARG A 301 12.662 -3.688 6.374 1.00 25.00 H new ATOM 0 HD2 ARG A 301 13.936 -6.466 6.340 1.00 25.00 H new ATOM 0 HD3 ARG A 301 14.210 -5.272 7.593 1.00 25.00 H new ATOM 0 HE ARG A 301 11.381 -5.687 7.306 1.00 25.00 H new ATOM 0 HH11 ARG A 301 14.253 -7.374 8.546 1.00 25.00 H new ATOM 0 HH12 ARG A 301 13.300 -8.305 9.706 1.00 25.00 H new ATOM 0 HH21 ARG A 301 10.264 -6.885 8.799 1.00 25.00 H new ATOM 0 HH22 ARG A 301 11.105 -8.034 9.844 1.00 25.00 H new ATOM 79 N LYS A 302 11.886 -5.685 1.557 1.00 25.00 N ATOM 80 CA LYS A 302 10.995 -6.103 0.466 1.00 25.00 C ATOM 81 C LYS A 302 11.535 -7.366 -0.175 1.00 25.00 C ATOM 82 O LYS A 302 10.798 -8.325 -0.347 1.00 25.00 O ATOM 83 CB LYS A 302 10.856 -5.000 -0.598 1.00 25.00 C ATOM 84 CG LYS A 302 9.820 -3.908 -0.278 1.00 25.00 C ATOM 85 CD LYS A 302 8.375 -4.447 -0.370 1.00 25.00 C ATOM 86 CE LYS A 302 7.319 -3.334 -0.230 1.00 25.00 C ATOM 87 NZ LYS A 302 7.224 -2.438 -1.448 1.00 25.00 N ATOM 0 H LYS A 302 12.366 -4.799 1.398 1.00 25.00 H new ATOM 0 HA LYS A 302 10.008 -6.293 0.887 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.828 -4.527 -0.737 1.00 25.00 H new ATOM 0 HB3 LYS A 302 10.589 -5.465 -1.547 1.00 25.00 H new ATOM 0 HG2 LYS A 302 10.000 -3.518 0.724 1.00 25.00 H new ATOM 0 HG3 LYS A 302 9.943 -3.076 -0.971 1.00 25.00 H new ATOM 0 HD2 LYS A 302 8.240 -4.953 -1.326 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.218 -5.192 0.410 1.00 25.00 H new ATOM 0 HE2 LYS A 302 6.345 -3.788 -0.045 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.557 -2.725 0.642 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 6.497 -1.712 -1.289 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.142 -1.978 -1.613 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 6.968 -3.008 -2.279 1.00 25.00 H new HETATM 101 N SEP A 303 12.819 -7.375 -0.499 1.00 25.00 N HETATM 102 CA SEP A 303 13.437 -8.524 -1.157 1.00 25.00 C HETATM 103 CB SEP A 303 14.928 -8.272 -1.317 1.00 25.00 C HETATM 104 OG SEP A 303 15.152 -7.068 -2.032 1.00 25.00 O HETATM 105 C SEP A 303 13.245 -9.823 -0.385 1.00 25.00 C HETATM 106 O SEP A 303 12.987 -10.864 -0.976 1.00 25.00 O HETATM 107 P SEP A 303 15.038 -7.379 -3.596 1.00 25.00 P HETATM 108 O1P SEP A 303 16.003 -8.337 -3.955 1.00 0.00 O HETATM 109 O2P SEP A 303 15.257 -6.198 -4.327 1.00 0.00 O HETATM 110 O3P SEP A 303 13.755 -7.877 -3.883 1.00 0.00 O HETATM 0 HB3 SEP A 303 15.401 -8.213 -0.337 1.00 25.00 H new HETATM 0 HB2 SEP A 303 15.390 -9.107 -1.844 1.00 25.00 H new HETATM 0 HA SEP A 303 12.947 -8.637 -2.124 1.00 25.00 H new HETATM 0 H SEP A 303 13.390 -6.574 -0.228 1.00 25.00 H new ATOM 115 N GLY A 304 13.341 -9.754 0.936 1.00 25.00 N ATOM 116 CA GLY A 304 13.194 -10.945 1.757 1.00 25.00 C ATOM 117 C GLY A 304 11.836 -11.610 1.635 1.00 25.00 C ATOM 118 O GLY A 304 11.734 -12.831 1.732 1.00 25.00 O ATOM 0 H GLY A 304 13.518 -8.895 1.456 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.966 -11.663 1.480 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.365 -10.679 2.800 1.00 25.00 H new ATOM 122 N LYS A 305 10.787 -10.833 1.384 1.00 25.00 N ATOM 123 CA LYS A 305 9.444 -11.412 1.241 1.00 25.00 C ATOM 124 C LYS A 305 9.382 -12.288 0.002 1.00 25.00 C ATOM 125 O LYS A 305 8.923 -13.418 0.056 1.00 25.00 O ATOM 126 CB LYS A 305 8.367 -10.318 1.149 1.00 25.00 C ATOM 127 CG LYS A 305 6.944 -10.883 0.982 1.00 25.00 C ATOM 128 CD LYS A 305 5.904 -9.775 0.834 1.00 25.00 C ATOM 129 CE LYS A 305 4.526 -10.341 0.434 1.00 25.00 C ATOM 130 NZ LYS A 305 3.913 -11.243 1.481 1.00 25.00 N ATOM 0 H LYS A 305 10.832 -9.820 1.276 1.00 25.00 H new ATOM 0 HA LYS A 305 9.247 -12.014 2.128 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.404 -9.704 2.049 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.593 -9.664 0.307 1.00 25.00 H new ATOM 0 HG2 LYS A 305 6.911 -11.531 0.106 1.00 25.00 H new ATOM 0 HG3 LYS A 305 6.695 -11.501 1.845 1.00 25.00 H new ATOM 0 HD2 LYS A 305 5.816 -9.230 1.774 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.237 -9.060 0.081 1.00 25.00 H new ATOM 0 HE2 LYS A 305 3.846 -9.512 0.238 1.00 25.00 H new ATOM 0 HE3 LYS A 305 4.628 -10.897 -0.498 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 2.990 -11.586 1.146 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 4.542 -12.053 1.653 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 3.784 -10.711 2.365 1.00 25.00 H new ATOM 144 N TYR A 306 9.833 -11.753 -1.120 1.00 25.00 N ATOM 145 CA TYR A 306 9.771 -12.473 -2.387 1.00 25.00 C ATOM 146 C TYR A 306 10.715 -13.661 -2.385 1.00 25.00 C ATOM 147 O TYR A 306 10.417 -14.697 -2.952 1.00 25.00 O ATOM 148 CB TYR A 306 10.120 -11.528 -3.528 1.00 25.00 C ATOM 149 CG TYR A 306 9.309 -10.254 -3.483 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.932 -10.260 -3.790 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.910 -9.034 -3.123 1.00 25.00 C ATOM 152 CE1 TYR A 306 7.169 -9.059 -3.734 1.00 25.00 C ATOM 153 CE2 TYR A 306 9.155 -7.834 -3.080 1.00 25.00 C ATOM 154 CZ TYR A 306 7.792 -7.860 -3.386 1.00 25.00 C ATOM 155 OH TYR A 306 7.070 -6.695 -3.341 1.00 25.00 O ATOM 0 H TYR A 306 10.247 -10.823 -1.183 1.00 25.00 H new ATOM 0 HA TYR A 306 8.757 -12.849 -2.523 1.00 25.00 H new ATOM 0 HB2 TYR A 306 11.181 -11.283 -3.483 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.950 -12.032 -4.480 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.451 -11.186 -4.071 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.961 -9.011 -2.876 1.00 25.00 H new ATOM 0 HE1 TYR A 306 6.113 -9.076 -3.960 1.00 25.00 H new ATOM 0 HE2 TYR A 306 9.632 -6.903 -2.812 1.00 25.00 H new ATOM 0 HH TYR A 306 6.141 -6.895 -3.102 1.00 25.00 H new ATOM 165 N LYS A 307 11.833 -13.526 -1.686 1.00 25.00 N ATOM 166 CA LYS A 307 12.793 -14.617 -1.566 1.00 25.00 C ATOM 167 C LYS A 307 12.179 -15.842 -0.885 1.00 25.00 C ATOM 168 O LYS A 307 12.508 -16.966 -1.235 1.00 25.00 O ATOM 169 CB LYS A 307 14.015 -14.123 -0.790 1.00 25.00 C ATOM 170 CG LYS A 307 15.289 -14.954 -0.998 1.00 25.00 C ATOM 171 CD LYS A 307 16.181 -14.390 -2.123 1.00 25.00 C ATOM 172 CE LYS A 307 15.826 -14.926 -3.515 1.00 25.00 C ATOM 173 NZ LYS A 307 16.032 -16.409 -3.659 1.00 25.00 N ATOM 0 H LYS A 307 12.099 -12.673 -1.193 1.00 25.00 H new ATOM 0 HA LYS A 307 13.093 -14.928 -2.567 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.219 -13.092 -1.079 1.00 25.00 H new ATOM 0 HB3 LYS A 307 13.774 -14.114 0.273 1.00 25.00 H new ATOM 0 HG2 LYS A 307 15.857 -14.983 -0.068 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.015 -15.982 -1.236 1.00 25.00 H new ATOM 0 HD2 LYS A 307 16.099 -13.303 -2.130 1.00 25.00 H new ATOM 0 HD3 LYS A 307 17.222 -14.630 -1.905 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.784 -14.689 -3.732 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.432 -14.409 -4.260 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.124 -16.651 -4.666 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 16.897 -16.690 -3.155 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.217 -16.914 -3.255 1.00 25.00 H new ATOM 187 N LYS A 308 11.255 -15.631 0.049 1.00 25.00 N ATOM 188 CA LYS A 308 10.553 -16.746 0.691 1.00 25.00 C ATOM 189 C LYS A 308 9.696 -17.455 -0.340 1.00 25.00 C ATOM 190 O LYS A 308 9.658 -18.679 -0.384 1.00 25.00 O ATOM 191 CB LYS A 308 9.678 -16.231 1.851 1.00 25.00 C ATOM 192 CG LYS A 308 8.864 -17.313 2.599 1.00 25.00 C ATOM 193 CD LYS A 308 7.448 -17.492 2.007 1.00 25.00 C ATOM 194 CE LYS A 308 6.622 -18.501 2.818 1.00 25.00 C ATOM 195 NZ LYS A 308 5.290 -18.822 2.163 1.00 25.00 N ATOM 0 H LYS A 308 10.974 -14.707 0.378 1.00 25.00 H new ATOM 0 HA LYS A 308 11.282 -17.446 1.099 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.320 -15.722 2.570 1.00 25.00 H new ATOM 0 HB3 LYS A 308 8.986 -15.486 1.459 1.00 25.00 H new ATOM 0 HG2 LYS A 308 9.397 -18.262 2.554 1.00 25.00 H new ATOM 0 HG3 LYS A 308 8.784 -17.042 3.652 1.00 25.00 H new ATOM 0 HD2 LYS A 308 6.935 -16.530 1.991 1.00 25.00 H new ATOM 0 HD3 LYS A 308 7.525 -17.830 0.974 1.00 25.00 H new ATOM 0 HE2 LYS A 308 7.195 -19.421 2.939 1.00 25.00 H new ATOM 0 HE3 LYS A 308 6.445 -18.102 3.817 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 4.919 -19.714 2.549 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 4.615 -18.054 2.355 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 5.422 -18.918 1.136 1.00 25.00 H new ATOM 209 N VAL A 309 8.999 -16.677 -1.152 1.00 25.00 N ATOM 210 CA VAL A 309 8.076 -17.226 -2.143 1.00 25.00 C ATOM 211 C VAL A 309 8.834 -18.053 -3.165 1.00 25.00 C ATOM 212 O VAL A 309 8.451 -19.169 -3.475 1.00 25.00 O ATOM 213 CB VAL A 309 7.308 -16.097 -2.889 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.344 -16.704 -3.924 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.556 -15.205 -1.880 1.00 25.00 C ATOM 0 H VAL A 309 9.053 -15.658 -1.147 1.00 25.00 H new ATOM 0 HA VAL A 309 7.360 -17.851 -1.610 1.00 25.00 H new ATOM 0 HB VAL A 309 8.024 -15.471 -3.422 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.813 -15.904 -4.439 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.910 -17.289 -4.649 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.626 -17.349 -3.418 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.023 -14.419 -2.416 1.00 25.00 H new ATOM 0 HG22 VAL A 309 5.843 -15.810 -1.320 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.270 -14.754 -1.190 1.00 25.00 H new ATOM 225 N GLU A 310 9.943 -17.513 -3.638 1.00 25.00 N ATOM 226 CA GLU A 310 10.771 -18.171 -4.645 1.00 25.00 C ATOM 227 C GLU A 310 11.150 -19.599 -4.238 1.00 25.00 C ATOM 228 O GLU A 310 11.296 -20.472 -5.083 1.00 25.00 O ATOM 229 CB GLU A 310 12.032 -17.327 -4.849 1.00 25.00 C ATOM 230 CG GLU A 310 12.852 -17.671 -6.083 1.00 25.00 C ATOM 231 CD GLU A 310 14.131 -16.854 -6.132 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.052 -15.614 -5.992 1.00 25.00 O ATOM 233 OE2 GLU A 310 15.230 -17.453 -6.124 1.00 25.00 O ATOM 0 H GLU A 310 10.299 -16.606 -3.338 1.00 25.00 H new ATOM 0 HA GLU A 310 10.203 -18.250 -5.572 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.742 -16.278 -4.907 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.667 -17.434 -3.970 1.00 25.00 H new ATOM 0 HG2 GLU A 310 13.095 -18.734 -6.078 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.262 -17.483 -6.980 1.00 25.00 H new ATOM 240 N ILE A 311 11.287 -19.839 -2.940 1.00 25.00 N ATOM 241 CA ILE A 311 11.642 -21.163 -2.449 1.00 25.00 C ATOM 242 C ILE A 311 10.404 -21.992 -2.082 1.00 25.00 C ATOM 243 O ILE A 311 10.318 -23.169 -2.413 1.00 25.00 O ATOM 244 CB ILE A 311 12.606 -21.054 -1.222 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.858 -20.215 -1.588 1.00 25.00 C ATOM 246 CG2 ILE A 311 13.025 -22.461 -0.719 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.720 -20.751 -2.773 1.00 25.00 C ATOM 0 H ILE A 311 11.158 -19.137 -2.211 1.00 25.00 H new ATOM 0 HA ILE A 311 12.155 -21.681 -3.259 1.00 25.00 H new ATOM 0 HB ILE A 311 12.072 -20.550 -0.416 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.534 -19.203 -1.830 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.494 -20.144 -0.705 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.695 -22.358 0.134 1.00 25.00 H new ATOM 0 HG22 ILE A 311 12.138 -23.019 -0.419 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.536 -22.996 -1.519 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.567 -20.085 -2.938 1.00 25.00 H new ATOM 0 HD12 ILE A 311 15.085 -21.750 -2.534 1.00 25.00 H new ATOM 0 HD13 ILE A 311 14.111 -20.794 -3.676 1.00 25.00 H new ATOM 259 N LYS A 312 9.468 -21.409 -1.343 1.00 25.00 N ATOM 260 CA LYS A 312 8.342 -22.173 -0.826 1.00 25.00 C ATOM 261 C LYS A 312 7.235 -22.413 -1.780 1.00 25.00 C ATOM 262 O LYS A 312 6.630 -23.464 -1.752 1.00 25.00 O ATOM 263 CB LYS A 312 7.700 -21.465 0.354 1.00 25.00 C ATOM 264 CG LYS A 312 8.306 -21.830 1.716 1.00 25.00 C ATOM 265 CD LYS A 312 8.290 -23.368 1.993 1.00 25.00 C ATOM 266 CE LYS A 312 6.863 -24.013 1.945 1.00 25.00 C ATOM 267 NZ LYS A 312 6.605 -24.873 0.720 1.00 25.00 N ATOM 0 H LYS A 312 9.466 -20.421 -1.091 1.00 25.00 H new ATOM 0 HA LYS A 312 8.799 -23.129 -0.570 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.787 -20.388 0.208 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.636 -21.700 0.368 1.00 25.00 H new ATOM 0 HG2 LYS A 312 9.333 -21.468 1.760 1.00 25.00 H new ATOM 0 HG3 LYS A 312 7.753 -21.318 2.504 1.00 25.00 H new ATOM 0 HD2 LYS A 312 8.926 -23.865 1.260 1.00 25.00 H new ATOM 0 HD3 LYS A 312 8.728 -23.554 2.974 1.00 25.00 H new ATOM 0 HE2 LYS A 312 6.723 -24.622 2.838 1.00 25.00 H new ATOM 0 HE3 LYS A 312 6.117 -23.219 1.980 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 5.647 -25.275 0.773 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 6.689 -24.290 -0.137 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 7.302 -25.644 0.684 1.00 25.00 H new ATOM 281 N GLU A 313 6.895 -21.409 -2.547 1.00 25.00 N ATOM 282 CA GLU A 313 5.711 -21.500 -3.364 1.00 25.00 C ATOM 283 C GLU A 313 5.999 -22.459 -4.515 1.00 25.00 C ATOM 284 O GLU A 313 5.165 -23.264 -4.890 1.00 25.00 O ATOM 285 CB GLU A 313 5.285 -20.149 -3.782 1.00 25.00 C ATOM 286 CG GLU A 313 4.451 -19.402 -2.648 1.00 25.00 C ATOM 287 CD GLU A 313 4.663 -19.902 -1.224 1.00 25.00 C ATOM 288 OE1 GLU A 313 5.571 -19.357 -0.544 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.852 -20.696 -0.722 1.00 25.00 O ATOM 0 H GLU A 313 7.411 -20.532 -2.624 1.00 25.00 H new ATOM 0 HA GLU A 313 4.865 -21.909 -2.812 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.163 -19.555 -4.035 1.00 25.00 H new ATOM 0 HB3 GLU A 313 4.680 -20.224 -4.685 1.00 25.00 H new ATOM 0 HG2 GLU A 313 4.700 -18.341 -2.680 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.391 -19.488 -2.888 1.00 25.00 H new ATOM 296 N LEU A 314 7.249 -22.459 -4.966 1.00 25.00 N ATOM 297 CA LEU A 314 7.723 -23.450 -5.941 1.00 25.00 C ATOM 298 C LEU A 314 7.895 -24.794 -5.237 1.00 25.00 C ATOM 299 O LEU A 314 7.793 -25.855 -5.837 1.00 25.00 O ATOM 300 CB LEU A 314 9.073 -23.023 -6.539 1.00 25.00 C ATOM 301 CG LEU A 314 9.081 -22.078 -7.758 1.00 25.00 C ATOM 302 CD1 LEU A 314 8.407 -22.746 -8.964 1.00 25.00 C ATOM 303 CD2 LEU A 314 8.412 -20.729 -7.471 1.00 25.00 C ATOM 0 H LEU A 314 7.957 -21.785 -4.675 1.00 25.00 H new ATOM 0 HA LEU A 314 6.992 -23.529 -6.746 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.648 -22.544 -5.747 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.610 -23.929 -6.820 1.00 25.00 H new ATOM 0 HG LEU A 314 10.128 -21.878 -7.986 1.00 25.00 H new ATOM 0 HD11 LEU A 314 8.423 -22.064 -9.814 1.00 25.00 H new ATOM 0 HD12 LEU A 314 8.944 -23.659 -9.222 1.00 25.00 H new ATOM 0 HD13 LEU A 314 7.375 -22.991 -8.714 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.448 -20.107 -8.366 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.373 -20.892 -7.184 1.00 25.00 H new ATOM 0 HD23 LEU A 314 8.938 -20.227 -6.659 1.00 25.00 H new ATOM 315 N GLY A 315 8.127 -24.728 -3.937 1.00 25.00 N ATOM 316 CA GLY A 315 8.258 -25.913 -3.113 1.00 25.00 C ATOM 317 C GLY A 315 6.979 -26.723 -3.039 1.00 25.00 C ATOM 318 O GLY A 315 7.031 -27.912 -2.768 1.00 25.00 O ATOM 0 H GLY A 315 8.229 -23.852 -3.425 1.00 25.00 H new ATOM 0 HA2 GLY A 315 9.057 -26.539 -3.510 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.555 -25.619 -2.106 1.00 25.00 H new ATOM 322 N GLU A 316 5.832 -26.097 -3.260 1.00 25.00 N ATOM 323 CA GLU A 316 4.568 -26.831 -3.240 1.00 25.00 C ATOM 324 C GLU A 316 4.498 -27.777 -4.431 1.00 25.00 C ATOM 325 O GLU A 316 4.038 -28.897 -4.317 1.00 25.00 O ATOM 326 CB GLU A 316 3.370 -25.882 -3.284 1.00 25.00 C ATOM 327 CG GLU A 316 3.251 -24.990 -2.067 1.00 25.00 C ATOM 328 CD GLU A 316 3.154 -25.789 -0.762 1.00 25.00 C ATOM 329 OE1 GLU A 316 2.271 -26.669 -0.650 1.00 25.00 O ATOM 330 OE2 GLU A 316 3.996 -25.560 0.143 1.00 25.00 O ATOM 0 H GLU A 316 5.746 -25.099 -3.453 1.00 25.00 H new ATOM 0 HA GLU A 316 4.528 -27.397 -2.309 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.446 -25.258 -4.174 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.457 -26.469 -3.383 1.00 25.00 H new ATOM 0 HG2 GLU A 316 4.115 -24.327 -2.020 1.00 25.00 H new ATOM 0 HG3 GLU A 316 2.369 -24.358 -2.169 1.00 25.00 H new ATOM 337 N LEU A 317 5.004 -27.332 -5.569 1.00 25.00 N ATOM 338 CA LEU A 317 5.007 -28.151 -6.783 1.00 25.00 C ATOM 339 C LEU A 317 5.963 -29.322 -6.565 1.00 25.00 C ATOM 340 O LEU A 317 5.758 -30.420 -7.064 1.00 25.00 O ATOM 341 CB LEU A 317 5.474 -27.324 -7.997 1.00 25.00 C ATOM 342 CG LEU A 317 4.586 -26.197 -8.580 1.00 25.00 C ATOM 343 CD1 LEU A 317 3.308 -26.774 -9.171 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.230 -25.081 -7.574 1.00 25.00 C ATOM 0 H LEU A 317 5.420 -26.408 -5.684 1.00 25.00 H new ATOM 0 HA LEU A 317 3.997 -28.509 -6.984 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.429 -26.872 -7.728 1.00 25.00 H new ATOM 0 HB3 LEU A 317 5.671 -28.027 -8.806 1.00 25.00 H new ATOM 0 HG LEU A 317 5.190 -25.730 -9.358 1.00 25.00 H new ATOM 0 HD11 LEU A 317 2.697 -25.967 -9.575 1.00 25.00 H new ATOM 0 HD12 LEU A 317 3.559 -27.473 -9.968 1.00 25.00 H new ATOM 0 HD13 LEU A 317 2.751 -27.296 -8.393 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.607 -24.334 -8.065 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.687 -25.510 -6.732 1.00 25.00 H new ATOM 0 HD23 LEU A 317 5.145 -24.610 -7.214 1.00 25.00 H new ATOM 356 N ARG A 318 6.997 -29.070 -5.774 1.00 25.00 N ATOM 357 CA ARG A 318 8.007 -30.079 -5.445 1.00 25.00 C ATOM 358 C ARG A 318 7.462 -31.231 -4.588 1.00 25.00 C ATOM 359 O ARG A 318 8.098 -32.268 -4.478 1.00 25.00 O ATOM 360 CB ARG A 318 9.222 -29.432 -4.773 1.00 25.00 C ATOM 361 CG ARG A 318 10.467 -30.305 -4.840 1.00 25.00 C ATOM 362 CD ARG A 318 11.649 -29.682 -4.156 1.00 25.00 C ATOM 363 NE ARG A 318 12.765 -30.640 -4.159 1.00 25.00 N ATOM 364 CZ ARG A 318 13.950 -30.447 -3.599 1.00 25.00 C ATOM 365 NH1 ARG A 318 14.256 -29.336 -2.975 1.00 25.00 N ATOM 366 NH2 ARG A 318 14.840 -31.397 -3.662 1.00 25.00 N ATOM 0 H ARG A 318 7.164 -28.162 -5.340 1.00 25.00 H new ATOM 0 HA ARG A 318 8.315 -30.522 -6.392 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.429 -28.475 -5.251 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.986 -29.223 -3.730 1.00 25.00 H new ATOM 0 HG2 ARG A 318 10.254 -31.270 -4.381 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.716 -30.496 -5.884 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.939 -28.764 -4.668 1.00 25.00 H new ATOM 0 HD3 ARG A 318 11.391 -29.408 -3.133 1.00 25.00 H new ATOM 0 HE ARG A 318 12.613 -31.530 -4.633 1.00 25.00 H new ATOM 0 HH11 ARG A 318 13.571 -28.583 -2.908 1.00 25.00 H new ATOM 0 HH12 ARG A 318 15.179 -29.224 -2.556 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.619 -32.272 -4.137 1.00 25.00 H new ATOM 0 HH22 ARG A 318 15.758 -31.265 -3.236 1.00 25.00 H new ATOM 380 N LYS A 319 6.328 -31.034 -3.924 1.00 25.00 N ATOM 381 CA LYS A 319 5.739 -32.112 -3.112 1.00 25.00 C ATOM 382 C LYS A 319 5.379 -33.284 -4.021 1.00 25.00 C ATOM 383 O LYS A 319 5.469 -34.431 -3.599 1.00 25.00 O ATOM 384 CB LYS A 319 4.486 -31.627 -2.382 1.00 25.00 C ATOM 385 CG LYS A 319 4.782 -30.673 -1.223 1.00 25.00 C ATOM 386 CD LYS A 319 3.653 -29.676 -1.017 1.00 25.00 C ATOM 387 CE LYS A 319 2.372 -30.295 -0.502 1.00 25.00 C ATOM 388 NZ LYS A 319 1.247 -29.392 -0.904 1.00 25.00 N ATOM 0 H LYS A 319 5.802 -30.160 -3.925 1.00 25.00 H new ATOM 0 HA LYS A 319 6.469 -32.426 -2.366 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.831 -31.126 -3.095 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.941 -32.490 -2.001 1.00 25.00 H new ATOM 0 HG2 LYS A 319 4.933 -31.246 -0.308 1.00 25.00 H new ATOM 0 HG3 LYS A 319 5.710 -30.137 -1.420 1.00 25.00 H new ATOM 0 HD2 LYS A 319 3.982 -28.910 -0.315 1.00 25.00 H new ATOM 0 HD3 LYS A 319 3.448 -29.175 -1.963 1.00 25.00 H new ATOM 0 HE2 LYS A 319 2.232 -31.292 -0.920 1.00 25.00 H new ATOM 0 HE3 LYS A 319 2.407 -30.405 0.582 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 0.454 -29.509 -0.241 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 1.571 -28.404 -0.886 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 0.933 -29.635 -1.865 1.00 25.00 H new ATOM 402 N GLU A 320 5.053 -32.949 -5.269 1.00 25.00 N ATOM 403 CA GLU A 320 4.763 -33.897 -6.358 1.00 25.00 C ATOM 404 C GLU A 320 3.543 -34.832 -6.142 1.00 25.00 C ATOM 405 O GLU A 320 3.188 -35.184 -5.022 1.00 25.00 O ATOM 406 CB GLU A 320 6.026 -34.722 -6.702 1.00 25.00 C ATOM 407 CG GLU A 320 7.101 -33.910 -7.431 1.00 25.00 C ATOM 408 CD GLU A 320 8.328 -34.746 -7.796 1.00 25.00 C ATOM 409 OE1 GLU A 320 9.188 -34.987 -6.915 1.00 25.00 O ATOM 410 OE2 GLU A 320 8.453 -35.129 -8.981 1.00 25.00 O ATOM 0 H GLU A 320 4.979 -31.976 -5.566 1.00 25.00 H new ATOM 0 HA GLU A 320 4.472 -33.267 -7.199 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.448 -35.127 -5.782 1.00 25.00 H new ATOM 0 HB3 GLU A 320 5.739 -35.571 -7.322 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.674 -33.483 -8.339 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.410 -33.076 -6.801 1.00 25.00 H new ATOM 417 N PRO A 321 2.883 -35.264 -7.240 1.00 25.00 N ATOM 418 CA PRO A 321 3.138 -34.942 -8.652 1.00 25.00 C ATOM 419 C PRO A 321 2.695 -33.528 -9.067 1.00 25.00 C ATOM 420 O PRO A 321 3.462 -32.799 -9.672 1.00 25.00 O ATOM 421 CB PRO A 321 2.347 -36.023 -9.396 1.00 25.00 C ATOM 422 CG PRO A 321 1.211 -36.355 -8.488 1.00 25.00 C ATOM 423 CD PRO A 321 1.755 -36.206 -7.086 1.00 25.00 C ATOM 0 HA PRO A 321 4.205 -34.936 -8.876 1.00 25.00 H new ATOM 0 HB2 PRO A 321 1.990 -35.660 -10.360 1.00 25.00 H new ATOM 0 HB3 PRO A 321 2.964 -36.899 -9.594 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.367 -35.685 -8.654 1.00 25.00 H new ATOM 0 HG3 PRO A 321 0.852 -37.369 -8.664 1.00 25.00 H new ATOM 0 HD2 PRO A 321 0.999 -35.816 -6.404 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.086 -37.163 -6.682 1.00 25.00 H new ATOM 431 N SER A 322 1.449 -33.166 -8.786 1.00 25.00 N ATOM 432 CA SER A 322 0.939 -31.832 -9.114 1.00 25.00 C ATOM 433 C SER A 322 1.315 -30.788 -8.067 1.00 25.00 C ATOM 434 O SER A 322 1.868 -29.741 -8.385 1.00 25.00 O ATOM 435 CB SER A 322 -0.583 -31.867 -9.260 1.00 25.00 C ATOM 436 OG SER A 322 -1.077 -30.612 -9.700 1.00 25.00 O ATOM 0 H SER A 322 0.769 -33.775 -8.331 1.00 25.00 H new ATOM 0 HA SER A 322 1.403 -31.544 -10.057 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.867 -32.644 -9.970 1.00 25.00 H new ATOM 0 HB3 SER A 322 -1.038 -32.127 -8.304 1.00 25.00 H new ATOM 0 HG SER A 322 -2.052 -30.657 -9.788 1.00 25.00 H new ATOM 442 N LEU A 323 0.897 -31.062 -6.838 1.00 25.00 N ATOM 443 CA LEU A 323 1.009 -30.165 -5.689 1.00 25.00 C ATOM 444 C LEU A 323 0.861 -31.119 -4.523 1.00 25.00 C ATOM 445 O LEU A 323 0.453 -32.265 -4.821 1.00 25.00 O ATOM 446 CB LEU A 323 -0.156 -29.153 -5.643 1.00 25.00 C ATOM 447 CG LEU A 323 -0.097 -27.898 -6.523 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.440 -27.177 -6.462 1.00 25.00 C ATOM 449 CD2 LEU A 323 1.008 -26.965 -6.055 1.00 25.00 C ATOM 450 OXT LEU A 323 1.034 -30.716 -3.356 1.00 25.00 O ATOM 0 H LEU A 323 0.453 -31.949 -6.602 1.00 25.00 H new ATOM 0 HA LEU A 323 1.930 -29.582 -5.703 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -1.068 -29.691 -5.902 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.263 -28.823 -4.610 1.00 25.00 H new ATOM 0 HG LEU A 323 0.117 -28.197 -7.549 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -1.402 -26.284 -7.086 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -2.226 -27.840 -6.824 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.653 -26.891 -5.432 1.00 25.00 H new ATOM 0 HD21 LEU A 323 1.032 -26.081 -6.693 1.00 25.00 H new ATOM 0 HD22 LEU A 323 0.818 -26.664 -5.025 1.00 25.00 H new ATOM 0 HD23 LEU A 323 1.967 -27.480 -6.111 1.00 25.00 H new TER 462 LEU A 323