USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 -27:sc= 0.0746 USER MOD Single : A 299 ASN : amide:sc= -0.0261 K(o=-0.026,f=-1.6!) 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+ -134:sc= -0.0191 (180deg=-0.996!) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -168:sc= 0.37 (180deg=0.306) USER MOD Single : A 319 LYS NZ :NH3+ -162:sc= -0.635 (180deg=-1.05!) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 15.315 -0.706 5.843 1.00 25.00 N ATOM 2 CA THR A 298 15.947 -0.463 4.515 1.00 25.00 C ATOM 3 C THR A 298 15.221 -1.245 3.431 1.00 25.00 C ATOM 4 O THR A 298 14.435 -2.137 3.735 1.00 25.00 O ATOM 5 CB THR A 298 17.427 -0.898 4.538 1.00 25.00 C ATOM 6 OG1 THR A 298 17.503 -2.290 4.852 1.00 25.00 O ATOM 7 CG2 THR A 298 18.223 -0.126 5.581 1.00 25.00 C ATOM 0 HA THR A 298 15.882 0.604 4.300 1.00 25.00 H new ATOM 0 HB THR A 298 17.850 -0.694 3.555 1.00 25.00 H new ATOM 0 HG1 THR A 298 16.721 -2.549 5.384 1.00 25.00 H new ATOM 0 HG21 THR A 298 19.260 -0.460 5.567 1.00 25.00 H new ATOM 0 HG22 THR A 298 18.182 0.939 5.355 1.00 25.00 H new ATOM 0 HG23 THR A 298 17.797 -0.304 6.569 1.00 25.00 H new ATOM 17 N ASN A 299 15.479 -0.920 2.167 1.00 25.00 N ATOM 18 CA ASN A 299 14.765 -1.542 1.037 1.00 25.00 C ATOM 19 C ASN A 299 14.971 -3.052 0.897 1.00 25.00 C ATOM 20 O ASN A 299 14.122 -3.737 0.333 1.00 25.00 O ATOM 21 CB ASN A 299 15.144 -0.848 -0.279 1.00 25.00 C ATOM 22 CG ASN A 299 14.538 0.530 -0.396 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.629 0.869 0.339 1.00 25.00 O ATOM 24 ND2 ASN A 299 15.045 1.326 -1.296 1.00 25.00 N ATOM 0 H ASN A 299 16.177 -0.229 1.891 1.00 25.00 H new ATOM 0 HA ASN A 299 13.707 -1.404 1.260 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.229 -0.772 -0.348 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.814 -1.460 -1.118 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.680 2.272 -1.404 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.807 1.002 -1.892 1.00 25.00 H new ATOM 31 N ARG A 300 16.062 -3.579 1.449 1.00 25.00 N ATOM 32 CA ARG A 300 16.344 -5.028 1.406 1.00 25.00 C ATOM 33 C ARG A 300 15.179 -5.864 1.960 1.00 25.00 C ATOM 34 O ARG A 300 14.983 -7.006 1.559 1.00 25.00 O ATOM 35 CB ARG A 300 17.614 -5.353 2.213 1.00 25.00 C ATOM 36 CG ARG A 300 18.920 -4.771 1.639 1.00 25.00 C ATOM 37 CD ARG A 300 20.115 -5.139 2.539 1.00 25.00 C ATOM 38 NE ARG A 300 21.391 -4.546 2.081 1.00 25.00 N ATOM 39 CZ ARG A 300 22.298 -5.150 1.315 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.141 -6.369 0.857 1.00 25.00 N ATOM 41 NH2 ARG A 300 23.393 -4.512 1.007 1.00 25.00 N ATOM 0 H ARG A 300 16.772 -3.030 1.934 1.00 25.00 H new ATOM 0 HA ARG A 300 16.486 -5.288 0.357 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.485 -4.981 3.230 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.716 -6.436 2.280 1.00 25.00 H new ATOM 0 HG2 ARG A 300 19.084 -5.154 0.632 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.838 -3.687 1.559 1.00 25.00 H new ATOM 0 HD2 ARG A 300 19.911 -4.807 3.557 1.00 25.00 H new ATOM 0 HD3 ARG A 300 20.217 -6.224 2.572 1.00 25.00 H new ATOM 0 HE ARG A 300 21.594 -3.591 2.378 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.297 -6.895 1.085 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.863 -6.791 0.273 1.00 25.00 H new ATOM 0 HH21 ARG A 300 23.545 -3.564 1.352 1.00 25.00 H new ATOM 0 HH22 ARG A 300 24.097 -4.961 0.421 1.00 25.00 H new ATOM 55 N ARG A 301 14.388 -5.274 2.853 1.00 25.00 N ATOM 56 CA ARG A 301 13.232 -5.954 3.453 1.00 25.00 C ATOM 57 C ARG A 301 12.224 -6.456 2.411 1.00 25.00 C ATOM 58 O ARG A 301 11.583 -7.484 2.626 1.00 25.00 O ATOM 59 CB ARG A 301 12.541 -5.001 4.444 1.00 25.00 C ATOM 60 CG ARG A 301 11.639 -5.701 5.471 1.00 25.00 C ATOM 61 CD ARG A 301 10.166 -5.728 5.045 1.00 25.00 C ATOM 62 NE ARG A 301 9.350 -6.498 5.999 1.00 25.00 N ATOM 63 CZ ARG A 301 9.170 -7.817 5.970 1.00 25.00 C ATOM 64 NH1 ARG A 301 9.712 -8.585 5.052 1.00 25.00 N ATOM 65 NH2 ARG A 301 8.430 -8.374 6.889 1.00 25.00 N ATOM 0 H ARG A 301 14.525 -4.318 3.182 1.00 25.00 H new ATOM 0 HA ARG A 301 13.605 -6.837 3.972 1.00 25.00 H new ATOM 0 HB2 ARG A 301 13.304 -4.433 4.976 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.943 -4.283 3.883 1.00 25.00 H new ATOM 0 HG2 ARG A 301 11.989 -6.723 5.619 1.00 25.00 H new ATOM 0 HG3 ARG A 301 11.726 -5.192 6.431 1.00 25.00 H new ATOM 0 HD2 ARG A 301 9.786 -4.709 4.977 1.00 25.00 H new ATOM 0 HD3 ARG A 301 10.080 -6.167 4.051 1.00 25.00 H new ATOM 0 HE ARG A 301 8.885 -5.978 6.743 1.00 25.00 H new ATOM 0 HH11 ARG A 301 10.297 -8.175 4.324 1.00 25.00 H new ATOM 0 HH12 ARG A 301 9.548 -9.592 5.067 1.00 25.00 H new ATOM 0 HH21 ARG A 301 8.000 -7.800 7.615 1.00 25.00 H new ATOM 0 HH22 ARG A 301 8.282 -9.383 6.882 1.00 25.00 H new ATOM 79 N LYS A 302 12.095 -5.749 1.290 1.00 25.00 N ATOM 80 CA LYS A 302 11.174 -6.161 0.216 1.00 25.00 C ATOM 81 C LYS A 302 11.592 -7.519 -0.332 1.00 25.00 C ATOM 82 O LYS A 302 10.860 -8.499 -0.220 1.00 25.00 O ATOM 83 CB LYS A 302 11.195 -5.143 -0.939 1.00 25.00 C ATOM 84 CG LYS A 302 10.378 -3.859 -0.723 1.00 25.00 C ATOM 85 CD LYS A 302 8.869 -4.136 -0.753 1.00 25.00 C ATOM 86 CE LYS A 302 8.067 -2.930 -1.280 1.00 25.00 C ATOM 87 NZ LYS A 302 8.201 -1.685 -0.440 1.00 25.00 N ATOM 0 H LYS A 302 12.611 -4.891 1.096 1.00 25.00 H new ATOM 0 HA LYS A 302 10.169 -6.215 0.635 1.00 25.00 H new ATOM 0 HB2 LYS A 302 12.231 -4.863 -1.130 1.00 25.00 H new ATOM 0 HB3 LYS A 302 10.827 -5.637 -1.838 1.00 25.00 H new ATOM 0 HG2 LYS A 302 10.647 -3.413 0.234 1.00 25.00 H new ATOM 0 HG3 LYS A 302 10.630 -3.133 -1.496 1.00 25.00 H new ATOM 0 HD2 LYS A 302 8.673 -5.004 -1.383 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.527 -4.387 0.251 1.00 25.00 H new ATOM 0 HE2 LYS A 302 8.393 -2.707 -2.296 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.014 -3.205 -1.337 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 7.634 -0.921 -0.859 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 7.863 -1.879 0.524 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 9.199 -1.396 -0.405 1.00 25.00 H new HETATM 101 N SEP A 303 12.786 -7.571 -0.901 1.00 25.00 N HETATM 102 CA SEP A 303 13.298 -8.787 -1.526 1.00 25.00 C HETATM 103 CB SEP A 303 14.667 -8.495 -2.121 1.00 25.00 C HETATM 104 OG SEP A 303 14.664 -7.207 -2.716 1.00 25.00 O HETATM 105 C SEP A 303 13.420 -9.938 -0.542 1.00 25.00 C HETATM 106 O SEP A 303 13.242 -11.096 -0.910 1.00 25.00 O HETATM 107 P SEP A 303 15.625 -7.236 -3.993 1.00 25.00 P HETATM 108 O1P SEP A 303 16.928 -7.577 -3.591 1.00 0.00 O HETATM 109 O2P SEP A 303 15.637 -5.968 -4.600 1.00 0.00 O HETATM 110 O3P SEP A 303 15.153 -8.191 -4.912 1.00 0.00 O HETATM 0 HB3 SEP A 303 15.430 -8.546 -1.344 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.919 -9.250 -2.866 1.00 25.00 H new HETATM 0 HA SEP A 303 12.589 -9.088 -2.297 1.00 25.00 H new HETATM 0 H SEP A 303 13.341 -6.716 -0.919 1.00 25.00 H new ATOM 115 N GLY A 304 13.679 -9.609 0.717 1.00 25.00 N ATOM 116 CA GLY A 304 13.782 -10.619 1.758 1.00 25.00 C ATOM 117 C GLY A 304 12.518 -11.445 1.911 1.00 25.00 C ATOM 118 O GLY A 304 12.591 -12.611 2.276 1.00 25.00 O ATOM 0 H GLY A 304 13.821 -8.652 1.040 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.617 -11.282 1.532 1.00 25.00 H new ATOM 0 HA3 GLY A 304 14.009 -10.133 2.707 1.00 25.00 H new ATOM 122 N LYS A 305 11.360 -10.874 1.591 1.00 25.00 N ATOM 123 CA LYS A 305 10.121 -11.659 1.613 1.00 25.00 C ATOM 124 C LYS A 305 10.044 -12.484 0.343 1.00 25.00 C ATOM 125 O LYS A 305 9.931 -13.697 0.396 1.00 25.00 O ATOM 126 CB LYS A 305 8.865 -10.769 1.709 1.00 25.00 C ATOM 127 CG LYS A 305 7.542 -11.572 1.544 1.00 25.00 C ATOM 128 CD LYS A 305 6.302 -10.681 1.562 1.00 25.00 C ATOM 129 CE LYS A 305 5.072 -11.406 0.957 1.00 25.00 C ATOM 130 NZ LYS A 305 4.630 -12.643 1.713 1.00 25.00 N ATOM 0 H LYS A 305 11.249 -9.897 1.320 1.00 25.00 H new ATOM 0 HA LYS A 305 10.144 -12.295 2.498 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.858 -10.261 2.673 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.914 -9.996 0.942 1.00 25.00 H new ATOM 0 HG2 LYS A 305 7.573 -12.125 0.605 1.00 25.00 H new ATOM 0 HG3 LYS A 305 7.467 -12.308 2.345 1.00 25.00 H new ATOM 0 HD2 LYS A 305 6.082 -10.383 2.587 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.500 -9.768 1.000 1.00 25.00 H new ATOM 0 HE2 LYS A 305 4.238 -10.705 0.916 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.303 -11.688 -0.070 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.804 -13.062 1.240 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 5.407 -13.334 1.732 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 4.375 -12.382 2.687 1.00 25.00 H new ATOM 144 N TYR A 306 10.027 -11.809 -0.792 1.00 25.00 N ATOM 145 CA TYR A 306 9.705 -12.460 -2.057 1.00 25.00 C ATOM 146 C TYR A 306 10.649 -13.575 -2.440 1.00 25.00 C ATOM 147 O TYR A 306 10.208 -14.615 -2.875 1.00 25.00 O ATOM 148 CB TYR A 306 9.680 -11.430 -3.176 1.00 25.00 C ATOM 149 CG TYR A 306 8.882 -10.202 -2.825 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.545 -10.304 -2.373 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.459 -8.926 -2.941 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.797 -9.134 -2.055 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.715 -7.758 -2.625 1.00 25.00 C ATOM 154 CZ TYR A 306 7.393 -7.874 -2.186 1.00 25.00 C ATOM 155 OH TYR A 306 6.680 -6.741 -1.882 1.00 25.00 O ATOM 0 H TYR A 306 10.231 -10.813 -0.868 1.00 25.00 H new ATOM 0 HA TYR A 306 8.725 -12.915 -1.913 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.702 -11.137 -3.416 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.260 -11.886 -4.073 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.088 -11.277 -2.268 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.482 -8.832 -3.275 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.776 -9.219 -1.715 1.00 25.00 H new ATOM 0 HE2 TYR A 306 9.169 -6.783 -2.724 1.00 25.00 H new ATOM 0 HH TYR A 306 6.023 -6.945 -1.184 1.00 25.00 H new ATOM 165 N LYS A 307 11.944 -13.385 -2.255 1.00 25.00 N ATOM 166 CA LYS A 307 12.898 -14.417 -2.650 1.00 25.00 C ATOM 167 C LYS A 307 12.745 -15.680 -1.800 1.00 25.00 C ATOM 168 O LYS A 307 13.017 -16.775 -2.260 1.00 25.00 O ATOM 169 CB LYS A 307 14.325 -13.868 -2.587 1.00 25.00 C ATOM 170 CG LYS A 307 15.302 -14.588 -3.532 1.00 25.00 C ATOM 171 CD LYS A 307 15.099 -14.151 -4.995 1.00 25.00 C ATOM 172 CE LYS A 307 15.948 -14.975 -5.970 1.00 25.00 C ATOM 173 NZ LYS A 307 15.429 -16.377 -6.117 1.00 25.00 N ATOM 0 H LYS A 307 12.356 -12.547 -1.844 1.00 25.00 H new ATOM 0 HA LYS A 307 12.685 -14.702 -3.680 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.309 -12.807 -2.834 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.693 -13.951 -1.564 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.327 -14.377 -3.227 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.161 -15.666 -3.450 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.046 -14.251 -5.259 1.00 25.00 H new ATOM 0 HD3 LYS A 307 15.354 -13.096 -5.096 1.00 25.00 H new ATOM 0 HE2 LYS A 307 15.958 -14.487 -6.945 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.979 -15.005 -5.618 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.221 -17.048 -6.057 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 14.748 -16.576 -5.357 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 14.959 -16.478 -7.039 1.00 25.00 H new ATOM 187 N LYS A 308 12.265 -15.534 -0.570 1.00 25.00 N ATOM 188 CA LYS A 308 11.969 -16.702 0.268 1.00 25.00 C ATOM 189 C LYS A 308 10.656 -17.349 -0.143 1.00 25.00 C ATOM 190 O LYS A 308 10.517 -18.564 -0.077 1.00 25.00 O ATOM 191 CB LYS A 308 11.909 -16.326 1.753 1.00 25.00 C ATOM 192 CG LYS A 308 13.275 -15.976 2.384 1.00 25.00 C ATOM 193 CD LYS A 308 14.299 -17.145 2.360 1.00 25.00 C ATOM 194 CE LYS A 308 13.839 -18.392 3.142 1.00 25.00 C ATOM 195 NZ LYS A 308 13.661 -18.127 4.615 1.00 25.00 N ATOM 0 H LYS A 308 12.073 -14.634 -0.131 1.00 25.00 H new ATOM 0 HA LYS A 308 12.781 -17.415 0.121 1.00 25.00 H new ATOM 0 HB2 LYS A 308 11.240 -15.474 1.872 1.00 25.00 H new ATOM 0 HB3 LYS A 308 11.470 -17.156 2.307 1.00 25.00 H new ATOM 0 HG2 LYS A 308 13.700 -15.123 1.855 1.00 25.00 H new ATOM 0 HG3 LYS A 308 13.118 -15.665 3.417 1.00 25.00 H new ATOM 0 HD2 LYS A 308 14.490 -17.427 1.325 1.00 25.00 H new ATOM 0 HD3 LYS A 308 15.245 -16.796 2.775 1.00 25.00 H new ATOM 0 HE2 LYS A 308 12.897 -18.749 2.726 1.00 25.00 H new ATOM 0 HE3 LYS A 308 14.570 -19.189 3.007 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.351 -18.999 5.090 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 14.565 -17.813 5.023 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 12.944 -17.386 4.750 1.00 25.00 H new ATOM 209 N VAL A 309 9.697 -16.537 -0.555 1.00 25.00 N ATOM 210 CA VAL A 309 8.398 -17.049 -0.985 1.00 25.00 C ATOM 211 C VAL A 309 8.538 -17.770 -2.306 1.00 25.00 C ATOM 212 O VAL A 309 7.922 -18.778 -2.494 1.00 25.00 O ATOM 213 CB VAL A 309 7.353 -15.924 -1.119 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.063 -16.450 -1.730 1.00 25.00 C ATOM 215 CG2 VAL A 309 7.049 -15.359 0.240 1.00 25.00 C ATOM 0 H VAL A 309 9.789 -15.522 -0.602 1.00 25.00 H new ATOM 0 HA VAL A 309 8.049 -17.742 -0.219 1.00 25.00 H new ATOM 0 HB VAL A 309 7.764 -15.152 -1.770 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.342 -15.637 -1.814 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.269 -16.856 -2.720 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.653 -17.235 -1.094 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.310 -14.563 0.146 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.654 -16.147 0.882 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.962 -14.957 0.679 1.00 25.00 H new ATOM 225 N GLU A 310 9.415 -17.301 -3.171 1.00 25.00 N ATOM 226 CA GLU A 310 9.678 -17.958 -4.451 1.00 25.00 C ATOM 227 C GLU A 310 10.021 -19.438 -4.240 1.00 25.00 C ATOM 228 O GLU A 310 9.598 -20.306 -4.992 1.00 25.00 O ATOM 229 CB GLU A 310 10.850 -17.233 -5.114 1.00 25.00 C ATOM 230 CG GLU A 310 11.175 -17.652 -6.528 1.00 25.00 C ATOM 231 CD GLU A 310 12.476 -17.016 -6.988 1.00 25.00 C ATOM 232 OE1 GLU A 310 12.675 -15.805 -6.731 1.00 25.00 O ATOM 233 OE2 GLU A 310 13.378 -17.745 -7.449 1.00 25.00 O ATOM 0 H GLU A 310 9.967 -16.458 -3.014 1.00 25.00 H new ATOM 0 HA GLU A 310 8.792 -17.912 -5.084 1.00 25.00 H new ATOM 0 HB2 GLU A 310 10.637 -16.164 -5.113 1.00 25.00 H new ATOM 0 HB3 GLU A 310 11.738 -17.382 -4.499 1.00 25.00 H new ATOM 0 HG2 GLU A 310 11.256 -18.738 -6.582 1.00 25.00 H new ATOM 0 HG3 GLU A 310 10.365 -17.359 -7.195 1.00 25.00 H new ATOM 240 N ILE A 311 10.756 -19.720 -3.173 1.00 25.00 N ATOM 241 CA ILE A 311 11.139 -21.092 -2.854 1.00 25.00 C ATOM 242 C ILE A 311 9.943 -21.852 -2.271 1.00 25.00 C ATOM 243 O ILE A 311 9.765 -23.030 -2.537 1.00 25.00 O ATOM 244 CB ILE A 311 12.334 -21.116 -1.844 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.532 -20.307 -2.399 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.768 -22.572 -1.522 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.118 -20.799 -3.755 1.00 25.00 C ATOM 0 H ILE A 311 11.099 -19.021 -2.514 1.00 25.00 H new ATOM 0 HA ILE A 311 11.457 -21.581 -3.775 1.00 25.00 H new ATOM 0 HB ILE A 311 11.997 -20.651 -0.917 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.221 -19.269 -2.516 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.329 -20.319 -1.656 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.600 -22.556 -0.818 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.930 -23.112 -1.082 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.079 -23.070 -2.440 1.00 25.00 H new ATOM 0 HD11 ILE A 311 14.951 -20.158 -4.045 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.470 -21.825 -3.648 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.344 -20.758 -4.522 1.00 25.00 H new ATOM 259 N LYS A 312 9.125 -21.182 -1.469 1.00 25.00 N ATOM 260 CA LYS A 312 7.967 -21.808 -0.854 1.00 25.00 C ATOM 261 C LYS A 312 6.787 -22.027 -1.772 1.00 25.00 C ATOM 262 O LYS A 312 6.174 -23.074 -1.712 1.00 25.00 O ATOM 263 CB LYS A 312 7.484 -20.964 0.330 1.00 25.00 C ATOM 264 CG LYS A 312 7.937 -21.475 1.711 1.00 25.00 C ATOM 265 CD LYS A 312 7.618 -22.972 1.926 1.00 25.00 C ATOM 266 CE LYS A 312 6.102 -23.294 1.804 1.00 25.00 C ATOM 267 NZ LYS A 312 5.774 -24.762 1.663 1.00 25.00 N ATOM 0 H LYS A 312 9.246 -20.198 -1.230 1.00 25.00 H new ATOM 0 HA LYS A 312 8.319 -22.794 -0.550 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.841 -19.942 0.200 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.395 -20.926 0.311 1.00 25.00 H new ATOM 0 HG2 LYS A 312 9.010 -21.317 1.818 1.00 25.00 H new ATOM 0 HG3 LYS A 312 7.449 -20.888 2.489 1.00 25.00 H new ATOM 0 HD2 LYS A 312 8.169 -23.564 1.195 1.00 25.00 H new ATOM 0 HD3 LYS A 312 7.970 -23.275 2.912 1.00 25.00 H new ATOM 0 HE2 LYS A 312 5.591 -22.905 2.685 1.00 25.00 H new ATOM 0 HE3 LYS A 312 5.701 -22.762 0.941 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.777 -24.870 1.386 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 6.383 -25.185 0.934 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 5.935 -25.243 2.571 1.00 25.00 H new ATOM 281 N GLU A 313 6.466 -21.046 -2.595 1.00 25.00 N ATOM 282 CA GLU A 313 5.353 -21.155 -3.533 1.00 25.00 C ATOM 283 C GLU A 313 5.567 -22.341 -4.480 1.00 25.00 C ATOM 284 O GLU A 313 4.691 -23.180 -4.652 1.00 25.00 O ATOM 285 CB GLU A 313 5.215 -19.858 -4.321 1.00 25.00 C ATOM 286 CG GLU A 313 4.292 -18.872 -3.622 1.00 25.00 C ATOM 287 CD GLU A 313 4.292 -17.481 -4.260 1.00 25.00 C ATOM 288 OE1 GLU A 313 5.149 -17.205 -5.126 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.507 -16.621 -3.789 1.00 25.00 O ATOM 0 H GLU A 313 6.962 -20.156 -2.636 1.00 25.00 H new ATOM 0 HA GLU A 313 4.433 -21.327 -2.975 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.198 -19.406 -4.453 1.00 25.00 H new ATOM 0 HB3 GLU A 313 4.828 -20.076 -5.316 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.276 -19.268 -3.631 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.591 -18.784 -2.577 1.00 25.00 H new ATOM 296 N LEU A 314 6.770 -22.449 -5.033 1.00 25.00 N ATOM 297 CA LEU A 314 7.125 -23.587 -5.891 1.00 25.00 C ATOM 298 C LEU A 314 7.329 -24.834 -5.034 1.00 25.00 C ATOM 299 O LEU A 314 7.206 -25.963 -5.494 1.00 25.00 O ATOM 300 CB LEU A 314 8.406 -23.283 -6.675 1.00 25.00 C ATOM 301 CG LEU A 314 8.322 -22.112 -7.672 1.00 25.00 C ATOM 302 CD1 LEU A 314 9.714 -21.811 -8.226 1.00 25.00 C ATOM 303 CD2 LEU A 314 7.363 -22.424 -8.828 1.00 25.00 C ATOM 0 H LEU A 314 7.518 -21.767 -4.906 1.00 25.00 H new ATOM 0 HA LEU A 314 6.314 -23.761 -6.598 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.204 -23.072 -5.963 1.00 25.00 H new ATOM 0 HB3 LEU A 314 8.696 -24.180 -7.222 1.00 25.00 H new ATOM 0 HG LEU A 314 7.936 -21.242 -7.140 1.00 25.00 H new ATOM 0 HD11 LEU A 314 9.653 -20.982 -8.931 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.381 -21.542 -7.407 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.102 -22.693 -8.735 1.00 25.00 H new ATOM 0 HD21 LEU A 314 7.329 -21.576 -9.512 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.713 -23.307 -9.363 1.00 25.00 H new ATOM 0 HD23 LEU A 314 6.365 -22.611 -8.432 1.00 25.00 H new ATOM 315 N GLY A 315 7.645 -24.605 -3.773 1.00 25.00 N ATOM 316 CA GLY A 315 7.851 -25.675 -2.815 1.00 25.00 C ATOM 317 C GLY A 315 6.608 -26.488 -2.530 1.00 25.00 C ATOM 318 O GLY A 315 6.725 -27.629 -2.110 1.00 25.00 O ATOM 0 H GLY A 315 7.766 -23.670 -3.384 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.630 -26.339 -3.189 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.217 -25.248 -1.881 1.00 25.00 H new ATOM 322 N GLU A 316 5.424 -25.928 -2.737 1.00 25.00 N ATOM 323 CA GLU A 316 4.191 -26.691 -2.515 1.00 25.00 C ATOM 324 C GLU A 316 4.120 -27.821 -3.533 1.00 25.00 C ATOM 325 O GLU A 316 3.691 -28.929 -3.228 1.00 25.00 O ATOM 326 CB GLU A 316 2.941 -25.814 -2.685 1.00 25.00 C ATOM 327 CG GLU A 316 2.902 -24.547 -1.836 1.00 25.00 C ATOM 328 CD GLU A 316 3.002 -24.804 -0.328 1.00 25.00 C ATOM 329 OE1 GLU A 316 2.717 -25.925 0.142 1.00 25.00 O ATOM 330 OE2 GLU A 316 3.426 -23.874 0.394 1.00 25.00 O ATOM 0 H GLU A 316 5.285 -24.968 -3.052 1.00 25.00 H new ATOM 0 HA GLU A 316 4.213 -27.073 -1.495 1.00 25.00 H new ATOM 0 HB2 GLU A 316 2.859 -25.529 -3.734 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.063 -26.415 -2.449 1.00 25.00 H new ATOM 0 HG2 GLU A 316 3.721 -23.894 -2.138 1.00 25.00 H new ATOM 0 HG3 GLU A 316 1.975 -24.012 -2.042 1.00 25.00 H new ATOM 337 N LEU A 317 4.566 -27.515 -4.745 1.00 25.00 N ATOM 338 CA LEU A 317 4.511 -28.440 -5.877 1.00 25.00 C ATOM 339 C LEU A 317 5.498 -29.585 -5.695 1.00 25.00 C ATOM 340 O LEU A 317 5.373 -30.637 -6.307 1.00 25.00 O ATOM 341 CB LEU A 317 4.842 -27.697 -7.181 1.00 25.00 C ATOM 342 CG LEU A 317 4.275 -26.274 -7.372 1.00 25.00 C ATOM 343 CD1 LEU A 317 4.713 -25.743 -8.735 1.00 25.00 C ATOM 344 CD2 LEU A 317 2.756 -26.211 -7.256 1.00 25.00 C ATOM 0 H LEU A 317 4.980 -26.611 -4.975 1.00 25.00 H new ATOM 0 HA LEU A 317 3.501 -28.848 -5.927 1.00 25.00 H new ATOM 0 HB2 LEU A 317 5.927 -27.637 -7.264 1.00 25.00 H new ATOM 0 HB3 LEU A 317 4.492 -28.310 -8.012 1.00 25.00 H new ATOM 0 HG LEU A 317 4.672 -25.655 -6.567 1.00 25.00 H new ATOM 0 HD11 LEU A 317 4.317 -24.738 -8.878 1.00 25.00 H new ATOM 0 HD12 LEU A 317 5.802 -25.714 -8.781 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.334 -26.398 -9.520 1.00 25.00 H new ATOM 0 HD21 LEU A 317 2.422 -25.183 -7.400 1.00 25.00 H new ATOM 0 HD22 LEU A 317 2.306 -26.849 -8.017 1.00 25.00 H new ATOM 0 HD23 LEU A 317 2.452 -26.556 -6.268 1.00 25.00 H new ATOM 356 N ARG A 318 6.492 -29.352 -4.848 1.00 25.00 N ATOM 357 CA ARG A 318 7.547 -30.332 -4.553 1.00 25.00 C ATOM 358 C ARG A 318 6.994 -31.603 -3.903 1.00 25.00 C ATOM 359 O ARG A 318 7.670 -32.622 -3.860 1.00 25.00 O ATOM 360 CB ARG A 318 8.628 -29.701 -3.674 1.00 25.00 C ATOM 361 CG ARG A 318 9.903 -30.521 -3.602 1.00 25.00 C ATOM 362 CD ARG A 318 11.007 -29.784 -2.876 1.00 25.00 C ATOM 363 NE ARG A 318 12.207 -30.632 -2.781 1.00 25.00 N ATOM 364 CZ ARG A 318 13.115 -30.788 -3.738 1.00 25.00 C ATOM 365 NH1 ARG A 318 13.039 -30.171 -4.892 1.00 25.00 N ATOM 366 NH2 ARG A 318 14.120 -31.593 -3.531 1.00 25.00 N ATOM 0 H ARG A 318 6.596 -28.474 -4.339 1.00 25.00 H new ATOM 0 HA ARG A 318 7.990 -30.629 -5.504 1.00 25.00 H new ATOM 0 HB2 ARG A 318 8.865 -28.709 -4.058 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.234 -29.567 -2.667 1.00 25.00 H new ATOM 0 HG2 ARG A 318 9.700 -31.464 -3.094 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.234 -30.768 -4.611 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.246 -28.861 -3.404 1.00 25.00 H new ATOM 0 HD3 ARG A 318 10.671 -29.503 -1.878 1.00 25.00 H new ATOM 0 HE ARG A 318 12.353 -31.141 -1.909 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.260 -29.541 -5.083 1.00 25.00 H new ATOM 0 HH12 ARG A 318 13.759 -30.320 -5.599 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.200 -32.091 -2.645 1.00 25.00 H new ATOM 0 HH22 ARG A 318 14.826 -31.724 -4.255 1.00 25.00 H new ATOM 380 N LYS A 319 5.788 -31.533 -3.356 1.00 25.00 N ATOM 381 CA LYS A 319 5.150 -32.723 -2.785 1.00 25.00 C ATOM 382 C LYS A 319 4.987 -33.769 -3.897 1.00 25.00 C ATOM 383 O LYS A 319 5.109 -34.964 -3.635 1.00 25.00 O ATOM 384 CB LYS A 319 3.797 -32.355 -2.189 1.00 25.00 C ATOM 385 CG LYS A 319 3.117 -33.496 -1.438 1.00 25.00 C ATOM 386 CD LYS A 319 1.701 -33.130 -0.981 1.00 25.00 C ATOM 387 CE LYS A 319 0.689 -33.175 -2.138 1.00 25.00 C ATOM 388 NZ LYS A 319 0.578 -31.876 -2.878 1.00 25.00 N ATOM 0 H LYS A 319 5.234 -30.679 -3.293 1.00 25.00 H new ATOM 0 HA LYS A 319 5.768 -33.134 -1.987 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.928 -31.514 -1.509 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.139 -32.018 -2.990 1.00 25.00 H new ATOM 0 HG2 LYS A 319 3.073 -34.375 -2.081 1.00 25.00 H new ATOM 0 HG3 LYS A 319 3.718 -33.766 -0.570 1.00 25.00 H new ATOM 0 HD2 LYS A 319 1.385 -33.818 -0.197 1.00 25.00 H new ATOM 0 HD3 LYS A 319 1.708 -32.131 -0.545 1.00 25.00 H new ATOM 0 HE2 LYS A 319 0.980 -33.960 -2.836 1.00 25.00 H new ATOM 0 HE3 LYS A 319 -0.291 -33.446 -1.745 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 -0.306 -31.863 -3.426 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 0.575 -31.089 -2.199 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 1.387 -31.774 -3.523 1.00 25.00 H new ATOM 402 N GLU A 320 4.816 -33.273 -5.124 1.00 25.00 N ATOM 403 CA GLU A 320 4.822 -34.064 -6.368 1.00 25.00 C ATOM 404 C GLU A 320 3.689 -35.114 -6.505 1.00 25.00 C ATOM 405 O GLU A 320 3.069 -35.525 -5.521 1.00 25.00 O ATOM 406 CB GLU A 320 6.220 -34.709 -6.559 1.00 25.00 C ATOM 407 CG GLU A 320 7.258 -33.730 -7.131 1.00 25.00 C ATOM 408 CD GLU A 320 8.651 -34.343 -7.257 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.775 -35.430 -7.871 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.635 -33.712 -6.790 1.00 25.00 O ATOM 0 H GLU A 320 4.664 -32.278 -5.290 1.00 25.00 H new ATOM 0 HA GLU A 320 4.611 -33.358 -7.171 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.574 -35.087 -5.600 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.131 -35.567 -7.226 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.927 -33.390 -8.112 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.311 -32.850 -6.490 1.00 25.00 H new ATOM 417 N PRO A 321 3.387 -35.560 -7.748 1.00 25.00 N ATOM 418 CA PRO A 321 3.962 -35.210 -9.061 1.00 25.00 C ATOM 419 C PRO A 321 3.507 -33.867 -9.657 1.00 25.00 C ATOM 420 O PRO A 321 4.330 -33.067 -10.069 1.00 25.00 O ATOM 421 CB PRO A 321 3.524 -36.382 -9.942 1.00 25.00 C ATOM 422 CG PRO A 321 2.226 -36.827 -9.362 1.00 25.00 C ATOM 423 CD PRO A 321 2.343 -36.599 -7.872 1.00 25.00 C ATOM 0 HA PRO A 321 5.039 -35.066 -8.980 1.00 25.00 H new ATOM 0 HB2 PRO A 321 3.409 -36.075 -10.981 1.00 25.00 H new ATOM 0 HB3 PRO A 321 4.261 -37.185 -9.927 1.00 25.00 H new ATOM 0 HG2 PRO A 321 1.395 -36.259 -9.781 1.00 25.00 H new ATOM 0 HG3 PRO A 321 2.038 -37.878 -9.584 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.397 -36.267 -7.444 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.626 -37.513 -7.350 1.00 25.00 H new ATOM 431 N SER A 322 2.202 -33.648 -9.766 1.00 25.00 N ATOM 432 CA SER A 322 1.672 -32.421 -10.370 1.00 25.00 C ATOM 433 C SER A 322 1.632 -31.256 -9.389 1.00 25.00 C ATOM 434 O SER A 322 1.750 -30.094 -9.777 1.00 25.00 O ATOM 435 CB SER A 322 0.262 -32.679 -10.888 1.00 25.00 C ATOM 436 OG SER A 322 0.255 -33.814 -11.741 1.00 25.00 O ATOM 0 H SER A 322 1.487 -34.301 -9.445 1.00 25.00 H new ATOM 0 HA SER A 322 2.343 -32.147 -11.184 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.417 -32.839 -10.051 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.100 -31.805 -11.430 1.00 25.00 H new ATOM 0 HG SER A 322 -0.655 -33.972 -12.067 1.00 25.00 H new ATOM 442 N LEU A 323 1.390 -31.591 -8.132 1.00 25.00 N ATOM 443 CA LEU A 323 1.254 -30.632 -7.048 1.00 25.00 C ATOM 444 C LEU A 323 1.491 -31.454 -5.808 1.00 25.00 C ATOM 445 O LEU A 323 0.864 -32.531 -5.719 1.00 25.00 O ATOM 446 CB LEU A 323 -0.166 -30.041 -7.031 1.00 25.00 C ATOM 447 CG LEU A 323 -0.607 -29.329 -5.743 1.00 25.00 C ATOM 448 CD1 LEU A 323 0.272 -28.141 -5.398 1.00 25.00 C ATOM 449 CD2 LEU A 323 -2.053 -28.869 -5.904 1.00 25.00 C ATOM 450 OXT LEU A 323 2.248 -31.024 -4.932 1.00 25.00 O ATOM 0 H LEU A 323 1.280 -32.559 -7.830 1.00 25.00 H new ATOM 0 HA LEU A 323 1.942 -29.792 -7.139 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -0.249 -29.333 -7.855 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.872 -30.847 -7.232 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.514 -30.040 -4.922 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -0.087 -27.677 -4.479 1.00 25.00 H new ATOM 0 HD12 LEU A 323 1.299 -28.477 -5.257 1.00 25.00 H new ATOM 0 HD13 LEU A 323 0.236 -27.414 -6.209 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -2.377 -28.362 -4.995 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -2.125 -28.183 -6.748 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -2.692 -29.734 -6.084 1.00 25.00 H new TER 462 LEU A 323