USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl -164:sc= -0.0111 (180deg=-0.294) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 83:sc= 0.0248 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -36:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.822 7.213 -9.024 1.00 0.00 N ATOM 2 CA GLY A 1 23.930 7.306 -7.835 1.00 0.00 C ATOM 3 C GLY A 1 24.497 6.586 -6.627 1.00 0.00 C ATOM 4 O GLY A 1 25.550 6.961 -6.111 1.00 0.00 O ATOM 0 H1 GLY A 1 24.390 7.720 -9.822 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.744 7.639 -8.801 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.956 6.214 -9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.769 8.355 -7.586 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.956 6.884 -8.082 1.00 0.00 H new ATOM 10 N SER A 2 23.797 5.551 -6.175 1.00 0.00 N ATOM 11 CA SER A 2 24.237 4.778 -5.019 1.00 0.00 C ATOM 12 C SER A 2 23.501 3.443 -4.946 1.00 0.00 C ATOM 13 O SER A 2 22.730 3.196 -4.019 1.00 0.00 O ATOM 14 CB SER A 2 24.010 5.573 -3.732 1.00 0.00 C ATOM 15 OG SER A 2 24.735 5.013 -2.651 1.00 0.00 O ATOM 0 H SER A 2 22.923 5.228 -6.591 1.00 0.00 H new ATOM 0 HA SER A 2 25.303 4.578 -5.129 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.316 6.608 -3.882 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.947 5.587 -3.492 1.00 0.00 H new ATOM 0 HG SER A 2 24.574 5.540 -1.841 1.00 0.00 H new ATOM 21 N HIS A 3 23.746 2.585 -5.931 1.00 0.00 N ATOM 22 CA HIS A 3 23.108 1.274 -5.980 1.00 0.00 C ATOM 23 C HIS A 3 21.589 1.410 -6.036 1.00 0.00 C ATOM 24 O HIS A 3 20.861 0.566 -5.514 1.00 0.00 O ATOM 25 CB HIS A 3 23.514 0.442 -4.762 1.00 0.00 C ATOM 26 CG HIS A 3 24.702 -0.436 -5.007 1.00 0.00 C ATOM 27 ND1 HIS A 3 24.741 -1.767 -4.651 1.00 0.00 N ATOM 28 CD2 HIS A 3 25.900 -0.166 -5.579 1.00 0.00 C ATOM 29 CE1 HIS A 3 25.911 -2.278 -4.991 1.00 0.00 C ATOM 30 NE2 HIS A 3 26.632 -1.328 -5.556 1.00 0.00 N ATOM 0 H HIS A 3 24.382 2.774 -6.706 1.00 0.00 H new ATOM 0 HA HIS A 3 23.442 0.767 -6.885 1.00 0.00 H new ATOM 0 HB2 HIS A 3 23.733 1.112 -3.931 1.00 0.00 H new ATOM 0 HB3 HIS A 3 22.671 -0.178 -4.458 1.00 0.00 H new ATOM 0 HD2 HIS A 3 26.220 0.785 -5.978 1.00 0.00 H new ATOM 0 HE1 HIS A 3 26.224 -3.300 -4.833 1.00 0.00 H new ATOM 0 HE2 HIS A 3 27.579 -1.439 -5.917 1.00 0.00 H new ATOM 39 N MET A 4 21.119 2.477 -6.673 1.00 0.00 N ATOM 40 CA MET A 4 19.687 2.723 -6.797 1.00 0.00 C ATOM 41 C MET A 4 19.214 2.473 -8.225 1.00 0.00 C ATOM 42 O MET A 4 20.021 2.236 -9.125 1.00 0.00 O ATOM 43 CB MET A 4 19.358 4.159 -6.383 1.00 0.00 C ATOM 44 CG MET A 4 20.265 5.199 -7.022 1.00 0.00 C ATOM 45 SD MET A 4 19.352 6.600 -7.698 1.00 0.00 S ATOM 46 CE MET A 4 19.453 6.255 -9.452 1.00 0.00 C ATOM 0 H MET A 4 21.708 3.185 -7.111 1.00 0.00 H new ATOM 0 HA MET A 4 19.166 2.032 -6.134 1.00 0.00 H new ATOM 0 HB2 MET A 4 18.324 4.377 -6.650 1.00 0.00 H new ATOM 0 HB3 MET A 4 19.432 4.242 -5.299 1.00 0.00 H new ATOM 0 HG2 MET A 4 20.977 5.559 -6.279 1.00 0.00 H new ATOM 0 HG3 MET A 4 20.844 4.730 -7.818 1.00 0.00 H new ATOM 0 HE1 MET A 4 19.194 7.152 -10.015 1.00 0.00 H new ATOM 0 HE2 MET A 4 20.468 5.948 -9.705 1.00 0.00 H new ATOM 0 HE3 MET A 4 18.758 5.454 -9.706 1.00 0.00 H new ATOM 56 N GLY A 5 17.902 2.529 -8.427 1.00 0.00 N ATOM 57 CA GLY A 5 17.344 2.307 -9.748 1.00 0.00 C ATOM 58 C GLY A 5 16.194 3.245 -10.056 1.00 0.00 C ATOM 59 O GLY A 5 15.269 3.387 -9.256 1.00 0.00 O ATOM 0 H GLY A 5 17.215 2.724 -7.699 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.126 2.438 -10.496 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.999 1.276 -9.825 1.00 0.00 H new ATOM 63 N ARG A 6 16.251 3.886 -11.219 1.00 0.00 N ATOM 64 CA ARG A 6 15.205 4.815 -11.631 1.00 0.00 C ATOM 65 C ARG A 6 14.224 4.142 -12.586 1.00 0.00 C ATOM 66 O ARG A 6 13.011 4.187 -12.379 1.00 0.00 O ATOM 67 CB ARG A 6 15.824 6.048 -12.296 1.00 0.00 C ATOM 68 CG ARG A 6 15.459 7.355 -11.611 1.00 0.00 C ATOM 69 CD ARG A 6 16.478 8.443 -11.908 1.00 0.00 C ATOM 70 NE ARG A 6 16.200 9.672 -11.169 1.00 0.00 N ATOM 71 CZ ARG A 6 16.464 9.834 -9.875 1.00 0.00 C ATOM 72 NH1 ARG A 6 17.012 8.850 -9.173 1.00 0.00 N ATOM 73 NH2 ARG A 6 16.179 10.985 -9.280 1.00 0.00 N ATOM 0 H ARG A 6 17.010 3.779 -11.892 1.00 0.00 H new ATOM 0 HA ARG A 6 14.658 5.127 -10.742 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.909 5.941 -12.303 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.502 6.090 -13.336 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.473 7.678 -11.944 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.397 7.198 -10.534 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.475 8.085 -11.653 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.480 8.656 -12.977 1.00 0.00 H new ATOM 0 HE ARG A 6 15.779 10.451 -11.674 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.233 7.963 -9.625 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.212 8.981 -8.181 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.758 11.745 -9.814 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.381 11.110 -8.288 1.00 0.00 H new ATOM 87 N ARG A 7 14.757 3.519 -13.632 1.00 0.00 N ATOM 88 CA ARG A 7 13.927 2.837 -14.619 1.00 0.00 C ATOM 89 C ARG A 7 13.203 1.649 -13.995 1.00 0.00 C ATOM 90 O ARG A 7 11.997 1.481 -14.173 1.00 0.00 O ATOM 91 CB ARG A 7 14.783 2.366 -15.797 1.00 0.00 C ATOM 92 CG ARG A 7 15.503 3.496 -16.515 1.00 0.00 C ATOM 93 CD ARG A 7 14.525 4.422 -17.222 1.00 0.00 C ATOM 94 NE ARG A 7 14.586 5.784 -16.697 1.00 0.00 N ATOM 95 CZ ARG A 7 14.117 6.850 -17.343 1.00 0.00 C ATOM 96 NH1 ARG A 7 13.554 6.715 -18.538 1.00 0.00 N ATOM 97 NH2 ARG A 7 14.212 8.053 -16.794 1.00 0.00 N ATOM 0 H ARG A 7 15.759 3.472 -13.818 1.00 0.00 H new ATOM 0 HA ARG A 7 13.181 3.545 -14.980 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.520 1.648 -15.436 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.148 1.840 -16.510 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.092 4.067 -15.797 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.201 3.080 -17.241 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.744 4.435 -18.290 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.512 4.035 -17.109 1.00 0.00 H new ATOM 0 HE ARG A 7 15.013 5.927 -15.782 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.479 5.792 -18.965 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.196 7.535 -19.029 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.644 8.162 -15.877 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.853 8.869 -17.289 1.00 0.00 H new ATOM 111 N PHE A 8 13.947 0.827 -13.261 1.00 0.00 N ATOM 112 CA PHE A 8 13.374 -0.345 -12.610 1.00 0.00 C ATOM 113 C PHE A 8 12.319 0.063 -11.587 1.00 0.00 C ATOM 114 O PHE A 8 11.337 -0.649 -11.374 1.00 0.00 O ATOM 115 CB PHE A 8 14.472 -1.163 -11.928 1.00 0.00 C ATOM 116 CG PHE A 8 15.577 -1.577 -12.858 1.00 0.00 C ATOM 117 CD1 PHE A 8 15.381 -2.593 -13.780 1.00 0.00 C ATOM 118 CD2 PHE A 8 16.812 -0.950 -12.809 1.00 0.00 C ATOM 119 CE1 PHE A 8 16.395 -2.975 -14.636 1.00 0.00 C ATOM 120 CE2 PHE A 8 17.830 -1.328 -13.663 1.00 0.00 C ATOM 121 CZ PHE A 8 17.622 -2.342 -14.578 1.00 0.00 C ATOM 0 H PHE A 8 14.947 0.951 -13.103 1.00 0.00 H new ATOM 0 HA PHE A 8 12.896 -0.957 -13.375 1.00 0.00 H new ATOM 0 HB2 PHE A 8 14.895 -0.578 -11.111 1.00 0.00 H new ATOM 0 HB3 PHE A 8 14.028 -2.054 -11.485 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.424 -3.092 -13.830 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.980 -0.157 -12.095 1.00 0.00 H new ATOM 0 HE1 PHE A 8 16.229 -3.768 -15.350 1.00 0.00 H new ATOM 0 HE2 PHE A 8 18.788 -0.831 -13.615 1.00 0.00 H new ATOM 0 HZ PHE A 8 18.417 -2.639 -15.246 1.00 0.00 H new ATOM 131 N LEU A 9 12.528 1.214 -10.958 1.00 0.00 N ATOM 132 CA LEU A 9 11.596 1.721 -9.957 1.00 0.00 C ATOM 133 C LEU A 9 10.234 2.011 -10.580 1.00 0.00 C ATOM 134 O LEU A 9 9.197 1.829 -9.944 1.00 0.00 O ATOM 135 CB LEU A 9 12.157 2.986 -9.302 1.00 0.00 C ATOM 136 CG LEU A 9 12.500 2.846 -7.818 1.00 0.00 C ATOM 137 CD1 LEU A 9 13.034 4.159 -7.267 1.00 0.00 C ATOM 138 CD2 LEU A 9 11.281 2.391 -7.030 1.00 0.00 C ATOM 0 H LEU A 9 13.336 1.815 -11.124 1.00 0.00 H new ATOM 0 HA LEU A 9 11.467 0.955 -9.193 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.055 3.288 -9.840 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.430 3.790 -9.418 1.00 0.00 H new ATOM 0 HG LEU A 9 13.278 2.090 -7.714 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.272 4.040 -6.210 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.934 4.443 -7.812 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.279 4.936 -7.383 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.543 2.297 -5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.482 3.124 -7.141 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.943 1.426 -7.408 1.00 0.00 H new ATOM 150 N VAL A 10 10.246 2.465 -11.827 1.00 0.00 N ATOM 151 CA VAL A 10 9.029 2.783 -12.538 1.00 0.00 C ATOM 152 C VAL A 10 8.123 1.560 -12.662 1.00 0.00 C ATOM 153 O VAL A 10 6.900 1.673 -12.582 1.00 0.00 O ATOM 154 CB VAL A 10 9.367 3.318 -13.936 1.00 0.00 C ATOM 155 CG1 VAL A 10 8.108 3.705 -14.673 1.00 0.00 C ATOM 156 CG2 VAL A 10 10.322 4.498 -13.840 1.00 0.00 C ATOM 0 H VAL A 10 11.098 2.620 -12.366 1.00 0.00 H new ATOM 0 HA VAL A 10 8.496 3.546 -11.970 1.00 0.00 H new ATOM 0 HB VAL A 10 9.861 2.526 -14.499 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.367 4.082 -15.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.463 2.832 -14.775 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.583 4.481 -14.115 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.550 4.864 -14.841 1.00 0.00 H new ATOM 0 HG22 VAL A 10 9.858 5.295 -13.259 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.243 4.182 -13.351 1.00 0.00 H new ATOM 166 N THR A 11 8.729 0.394 -12.861 1.00 0.00 N ATOM 167 CA THR A 11 7.974 -0.847 -13.001 1.00 0.00 C ATOM 168 C THR A 11 7.262 -1.211 -11.703 1.00 0.00 C ATOM 169 O THR A 11 6.070 -1.518 -11.701 1.00 0.00 O ATOM 170 CB THR A 11 8.903 -1.988 -13.421 1.00 0.00 C ATOM 171 OG1 THR A 11 9.808 -1.555 -14.420 1.00 0.00 O ATOM 172 CG2 THR A 11 8.163 -3.192 -13.962 1.00 0.00 C ATOM 0 H THR A 11 9.741 0.282 -12.929 1.00 0.00 H new ATOM 0 HA THR A 11 7.220 -0.693 -13.773 1.00 0.00 H new ATOM 0 HB THR A 11 9.429 -2.283 -12.513 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.395 -2.298 -14.674 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.880 -3.964 -14.241 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.491 -3.580 -13.197 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.584 -2.900 -14.838 1.00 0.00 H new ATOM 180 N VAL A 12 8.002 -1.179 -10.603 1.00 0.00 N ATOM 181 CA VAL A 12 7.455 -1.509 -9.300 1.00 0.00 C ATOM 182 C VAL A 12 6.446 -0.465 -8.837 1.00 0.00 C ATOM 183 O VAL A 12 5.428 -0.796 -8.228 1.00 0.00 O ATOM 184 CB VAL A 12 8.569 -1.626 -8.248 1.00 0.00 C ATOM 185 CG1 VAL A 12 9.328 -2.933 -8.410 1.00 0.00 C ATOM 186 CG2 VAL A 12 9.515 -0.436 -8.319 1.00 0.00 C ATOM 0 H VAL A 12 8.990 -0.925 -10.591 1.00 0.00 H new ATOM 0 HA VAL A 12 6.950 -2.469 -9.404 1.00 0.00 H new ATOM 0 HB VAL A 12 8.103 -1.624 -7.263 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.112 -2.995 -7.655 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.641 -3.770 -8.289 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.777 -2.973 -9.403 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.293 -0.544 -7.564 1.00 0.00 H new ATOM 0 HG22 VAL A 12 9.972 -0.393 -9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.958 0.483 -8.136 1.00 0.00 H new ATOM 196 N ARG A 13 6.739 0.795 -9.125 1.00 0.00 N ATOM 197 CA ARG A 13 5.863 1.894 -8.735 1.00 0.00 C ATOM 198 C ARG A 13 4.475 1.736 -9.351 1.00 0.00 C ATOM 199 O ARG A 13 3.471 2.104 -8.742 1.00 0.00 O ATOM 200 CB ARG A 13 6.475 3.234 -9.155 1.00 0.00 C ATOM 201 CG ARG A 13 6.958 4.075 -7.984 1.00 0.00 C ATOM 202 CD ARG A 13 6.191 5.384 -7.880 1.00 0.00 C ATOM 203 NE ARG A 13 6.918 6.494 -8.492 1.00 0.00 N ATOM 204 CZ ARG A 13 8.004 7.052 -7.962 1.00 0.00 C ATOM 205 NH1 ARG A 13 8.494 6.605 -6.811 1.00 0.00 N ATOM 206 NH2 ARG A 13 8.604 8.058 -8.583 1.00 0.00 N ATOM 0 H ARG A 13 7.578 1.084 -9.628 1.00 0.00 H new ATOM 0 HA ARG A 13 5.759 1.874 -7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.312 3.047 -9.827 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.735 3.802 -9.719 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.843 3.511 -7.058 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.021 4.284 -8.100 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.221 5.275 -8.364 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.000 5.610 -6.831 1.00 0.00 H new ATOM 0 HE ARG A 13 6.573 6.863 -9.378 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.038 5.830 -6.329 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.327 7.036 -6.409 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.233 8.405 -9.468 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.436 8.485 -8.176 1.00 0.00 H new ATOM 220 N ILE A 14 4.424 1.185 -10.559 1.00 0.00 N ATOM 221 CA ILE A 14 3.156 0.978 -11.248 1.00 0.00 C ATOM 222 C ILE A 14 2.422 -0.236 -10.688 1.00 0.00 C ATOM 223 O ILE A 14 1.196 -0.238 -10.581 1.00 0.00 O ATOM 224 CB ILE A 14 3.358 0.792 -12.766 1.00 0.00 C ATOM 225 CG1 ILE A 14 4.139 1.972 -13.347 1.00 0.00 C ATOM 226 CG2 ILE A 14 2.016 0.645 -13.469 1.00 0.00 C ATOM 227 CD1 ILE A 14 4.990 1.601 -14.542 1.00 0.00 C ATOM 0 H ILE A 14 5.244 0.874 -11.080 1.00 0.00 H new ATOM 0 HA ILE A 14 2.556 1.873 -11.081 1.00 0.00 H new ATOM 0 HB ILE A 14 3.933 -0.119 -12.929 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.438 2.754 -13.639 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.779 2.392 -12.571 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.178 0.515 -14.539 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.491 -0.224 -13.073 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.416 1.539 -13.299 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.516 2.485 -14.903 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.715 0.841 -14.250 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.353 1.209 -15.335 1.00 0.00 H new ATOM 239 N GLN A 15 3.182 -1.265 -10.331 1.00 0.00 N ATOM 240 CA GLN A 15 2.605 -2.485 -9.779 1.00 0.00 C ATOM 241 C GLN A 15 2.096 -2.254 -8.360 1.00 0.00 C ATOM 242 O GLN A 15 1.127 -2.877 -7.928 1.00 0.00 O ATOM 243 CB GLN A 15 3.640 -3.612 -9.785 1.00 0.00 C ATOM 244 CG GLN A 15 3.052 -4.976 -10.106 1.00 0.00 C ATOM 245 CD GLN A 15 3.929 -6.116 -9.625 1.00 0.00 C ATOM 246 OE1 GLN A 15 4.889 -6.500 -10.292 1.00 0.00 O ATOM 247 NE2 GLN A 15 3.601 -6.664 -8.461 1.00 0.00 N ATOM 0 H GLN A 15 4.199 -1.279 -10.414 1.00 0.00 H new ATOM 0 HA GLN A 15 1.761 -2.773 -10.406 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.415 -3.379 -10.515 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.124 -3.655 -8.809 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.067 -5.061 -9.646 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.909 -5.062 -11.183 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.796 -6.314 -7.941 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.154 -7.435 -8.087 1.00 0.00 H new ATOM 256 N ARG A 16 2.757 -1.353 -7.641 1.00 0.00 N ATOM 257 CA ARG A 16 2.373 -1.038 -6.269 1.00 0.00 C ATOM 258 C ARG A 16 1.186 -0.079 -6.239 1.00 0.00 C ATOM 259 O ARG A 16 0.409 -0.069 -5.285 1.00 0.00 O ATOM 260 CB ARG A 16 3.558 -0.430 -5.514 1.00 0.00 C ATOM 261 CG ARG A 16 3.817 -1.080 -4.165 1.00 0.00 C ATOM 262 CD ARG A 16 4.219 -0.053 -3.119 1.00 0.00 C ATOM 263 NE ARG A 16 3.097 0.794 -2.723 1.00 0.00 N ATOM 264 CZ ARG A 16 2.088 0.379 -1.959 1.00 0.00 C ATOM 265 NH1 ARG A 16 2.059 -0.868 -1.506 1.00 0.00 N ATOM 266 NH2 ARG A 16 1.107 1.214 -1.646 1.00 0.00 N ATOM 0 H ARG A 16 3.561 -0.828 -7.985 1.00 0.00 H new ATOM 0 HA ARG A 16 2.076 -1.965 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.454 -0.518 -6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.377 0.635 -5.366 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.921 -1.605 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.605 -1.826 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.614 -0.565 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.022 0.570 -3.513 1.00 0.00 H new ATOM 0 HE ARG A 16 3.085 1.760 -3.051 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.812 -1.514 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.284 -1.180 -0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.125 2.174 -1.990 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.334 0.896 -1.061 1.00 0.00 H new ATOM 280 N ALA A 17 1.053 0.727 -7.288 1.00 0.00 N ATOM 281 CA ALA A 17 -0.040 1.689 -7.378 1.00 0.00 C ATOM 282 C ALA A 17 -1.363 1.002 -7.708 1.00 0.00 C ATOM 283 O ALA A 17 -2.434 1.579 -7.521 1.00 0.00 O ATOM 284 CB ALA A 17 0.279 2.750 -8.421 1.00 0.00 C ATOM 0 H ALA A 17 1.688 0.733 -8.087 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.147 2.167 -6.404 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.544 3.462 -8.479 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.193 3.274 -8.140 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.417 2.275 -9.392 1.00 0.00 H new ATOM 290 N GLY A 18 -1.285 -0.232 -8.200 1.00 0.00 N ATOM 291 CA GLY A 18 -2.487 -0.969 -8.544 1.00 0.00 C ATOM 292 C GLY A 18 -3.296 -1.358 -7.322 1.00 0.00 C ATOM 293 O GLY A 18 -2.818 -2.099 -6.463 1.00 0.00 O ATOM 0 H GLY A 18 -0.412 -0.733 -8.366 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.104 -0.363 -9.207 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.213 -1.868 -9.096 1.00 0.00 H new ATOM 297 N ARG A 19 -4.525 -0.858 -7.244 1.00 0.00 N ATOM 298 CA ARG A 19 -5.402 -1.158 -6.118 1.00 0.00 C ATOM 299 C ARG A 19 -6.725 -1.750 -6.600 1.00 0.00 C ATOM 300 O ARG A 19 -7.744 -1.060 -6.646 1.00 0.00 O ATOM 301 CB ARG A 19 -5.664 0.106 -5.297 1.00 0.00 C ATOM 302 CG ARG A 19 -4.400 0.741 -4.739 1.00 0.00 C ATOM 303 CD ARG A 19 -4.232 2.173 -5.222 1.00 0.00 C ATOM 304 NE ARG A 19 -2.850 2.633 -5.101 1.00 0.00 N ATOM 305 CZ ARG A 19 -2.301 3.040 -3.959 1.00 0.00 C ATOM 306 NH1 ARG A 19 -3.012 3.046 -2.838 1.00 0.00 N ATOM 307 NH2 ARG A 19 -1.038 3.442 -3.937 1.00 0.00 N ATOM 0 H ARG A 19 -4.936 -0.244 -7.947 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.903 -1.895 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.182 0.834 -5.921 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.333 -0.139 -4.472 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.435 0.726 -3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.533 0.152 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.548 2.244 -6.263 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.884 2.829 -4.645 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.272 2.643 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.984 2.738 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.586 3.359 -1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.487 3.439 -4.795 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.617 3.754 -3.062 1.00 0.00 H new ATOM 321 N PRO A 20 -6.726 -3.043 -6.967 1.00 0.00 N ATOM 322 CA PRO A 20 -7.931 -3.727 -7.447 1.00 0.00 C ATOM 323 C PRO A 20 -9.032 -3.756 -6.397 1.00 0.00 C ATOM 324 O PRO A 20 -10.103 -3.177 -6.584 1.00 0.00 O ATOM 325 CB PRO A 20 -7.451 -5.152 -7.754 1.00 0.00 C ATOM 326 CG PRO A 20 -5.968 -5.051 -7.863 1.00 0.00 C ATOM 327 CD PRO A 20 -5.558 -3.938 -6.944 1.00 0.00 C ATOM 0 HA PRO A 20 -8.364 -3.220 -8.309 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.741 -5.844 -6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.889 -5.524 -8.680 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.491 -5.988 -7.576 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.666 -4.840 -8.889 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.348 -4.302 -5.938 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.657 -3.435 -7.296 1.00 0.00 H new ATOM 335 N LEU A 21 -8.756 -4.434 -5.295 1.00 0.00 N ATOM 336 CA LEU A 21 -9.715 -4.548 -4.202 1.00 0.00 C ATOM 337 C LEU A 21 -9.020 -4.941 -2.903 1.00 0.00 C ATOM 338 O LEU A 21 -9.312 -4.394 -1.840 1.00 0.00 O ATOM 339 CB LEU A 21 -10.796 -5.575 -4.548 1.00 0.00 C ATOM 340 CG LEU A 21 -12.204 -5.219 -4.068 1.00 0.00 C ATOM 341 CD1 LEU A 21 -12.261 -5.199 -2.549 1.00 0.00 C ATOM 342 CD2 LEU A 21 -12.636 -3.876 -4.638 1.00 0.00 C ATOM 0 H LEU A 21 -7.872 -4.917 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.182 -3.573 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.819 -5.705 -5.630 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.514 -6.536 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.894 -5.983 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.270 -4.944 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.994 -6.182 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.560 -4.456 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.640 -3.638 -4.287 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.943 -3.101 -4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.635 -3.926 -5.727 1.00 0.00 H new ATOM 354 N GLN A 22 -8.099 -5.892 -2.999 1.00 0.00 N ATOM 355 CA GLN A 22 -7.358 -6.363 -1.833 1.00 0.00 C ATOM 356 C GLN A 22 -6.643 -5.209 -1.138 1.00 0.00 C ATOM 357 O GLN A 22 -6.490 -5.206 0.084 1.00 0.00 O ATOM 358 CB GLN A 22 -6.345 -7.432 -2.245 1.00 0.00 C ATOM 359 CG GLN A 22 -6.963 -8.598 -2.999 1.00 0.00 C ATOM 360 CD GLN A 22 -5.944 -9.659 -3.367 1.00 0.00 C ATOM 361 OE1 GLN A 22 -4.742 -9.395 -3.406 1.00 0.00 O ATOM 362 NE2 GLN A 22 -6.421 -10.868 -3.640 1.00 0.00 N ATOM 0 H GLN A 22 -7.846 -6.353 -3.873 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.071 -6.798 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.578 -6.973 -2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.846 -7.811 -1.353 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.746 -9.047 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.440 -8.227 -3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.425 -11.042 -3.595 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.783 -11.622 -3.894 1.00 0.00 H new ATOM 371 N GLU A 23 -6.207 -4.229 -1.923 1.00 0.00 N ATOM 372 CA GLU A 23 -5.509 -3.069 -1.382 1.00 0.00 C ATOM 373 C GLU A 23 -6.426 -2.261 -0.470 1.00 0.00 C ATOM 374 O GLU A 23 -6.019 -1.826 0.607 1.00 0.00 O ATOM 375 CB GLU A 23 -4.990 -2.185 -2.517 1.00 0.00 C ATOM 376 CG GLU A 23 -3.901 -2.841 -3.350 1.00 0.00 C ATOM 377 CD GLU A 23 -2.742 -3.336 -2.507 1.00 0.00 C ATOM 378 OE1 GLU A 23 -1.953 -2.493 -2.030 1.00 0.00 O ATOM 379 OE2 GLU A 23 -2.623 -4.566 -2.325 1.00 0.00 O ATOM 0 H GLU A 23 -6.325 -4.215 -2.936 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.663 -3.425 -0.794 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.822 -1.918 -3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.604 -1.257 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.326 -3.678 -3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.531 -2.127 -4.086 1.00 0.00 H new ATOM 386 N ARG A 24 -7.665 -2.065 -0.909 1.00 0.00 N ATOM 387 CA ARG A 24 -8.640 -1.310 -0.131 1.00 0.00 C ATOM 388 C ARG A 24 -8.973 -2.033 1.169 1.00 0.00 C ATOM 389 O ARG A 24 -9.173 -1.404 2.209 1.00 0.00 O ATOM 390 CB ARG A 24 -9.916 -1.089 -0.946 1.00 0.00 C ATOM 391 CG ARG A 24 -9.867 0.148 -1.829 1.00 0.00 C ATOM 392 CD ARG A 24 -10.532 -0.099 -3.173 1.00 0.00 C ATOM 393 NE ARG A 24 -11.896 0.422 -3.214 1.00 0.00 N ATOM 394 CZ ARG A 24 -12.568 0.654 -4.339 1.00 0.00 C ATOM 395 NH1 ARG A 24 -12.006 0.413 -5.517 1.00 0.00 N ATOM 396 NH2 ARG A 24 -13.805 1.128 -4.286 1.00 0.00 N ATOM 0 H ARG A 24 -8.017 -2.418 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.202 -0.342 0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.095 -1.964 -1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.763 -1.006 -0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.363 0.977 -1.324 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.830 0.444 -1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.942 0.369 -3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.547 -1.169 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.361 0.620 -2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.055 0.048 -5.563 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.526 0.593 -6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.241 1.315 -3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.320 1.306 -5.148 1.00 0.00 H new ATOM 410 N VAL A 25 -9.030 -3.357 1.102 1.00 0.00 N ATOM 411 CA VAL A 25 -9.337 -4.171 2.271 1.00 0.00 C ATOM 412 C VAL A 25 -8.235 -4.061 3.319 1.00 0.00 C ATOM 413 O VAL A 25 -8.504 -4.068 4.521 1.00 0.00 O ATOM 414 CB VAL A 25 -9.525 -5.653 1.894 1.00 0.00 C ATOM 415 CG1 VAL A 25 -9.995 -6.457 3.097 1.00 0.00 C ATOM 416 CG2 VAL A 25 -10.503 -5.791 0.736 1.00 0.00 C ATOM 0 H VAL A 25 -8.867 -3.891 0.248 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.271 -3.790 2.685 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.562 -6.051 1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.122 -7.501 2.810 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.254 -6.387 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.946 -6.060 3.451 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.623 -6.845 0.484 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.468 -5.375 1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.119 -5.252 -0.130 1.00 0.00 H new ATOM 426 N PHE A 26 -6.995 -3.958 2.855 1.00 0.00 N ATOM 427 CA PHE A 26 -5.851 -3.846 3.752 1.00 0.00 C ATOM 428 C PHE A 26 -5.941 -2.576 4.590 1.00 0.00 C ATOM 429 O PHE A 26 -5.621 -2.582 5.779 1.00 0.00 O ATOM 430 CB PHE A 26 -4.547 -3.855 2.952 1.00 0.00 C ATOM 431 CG PHE A 26 -3.326 -4.074 3.798 1.00 0.00 C ATOM 432 CD1 PHE A 26 -3.247 -5.158 4.658 1.00 0.00 C ATOM 433 CD2 PHE A 26 -2.256 -3.196 3.734 1.00 0.00 C ATOM 434 CE1 PHE A 26 -2.125 -5.362 5.437 1.00 0.00 C ATOM 435 CE2 PHE A 26 -1.130 -3.394 4.511 1.00 0.00 C ATOM 436 CZ PHE A 26 -1.065 -4.479 5.364 1.00 0.00 C ATOM 0 H PHE A 26 -6.756 -3.950 1.863 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.861 -4.704 4.424 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.600 -4.638 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.448 -2.907 2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.073 -5.851 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.302 -2.346 3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.076 -6.211 6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.303 -2.702 4.451 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.187 -4.637 5.973 1.00 0.00 H new ATOM 446 N LEU A 27 -6.381 -1.489 3.965 1.00 0.00 N ATOM 447 CA LEU A 27 -6.515 -0.214 4.659 1.00 0.00 C ATOM 448 C LEU A 27 -7.505 -0.333 5.811 1.00 0.00 C ATOM 449 O LEU A 27 -7.314 0.261 6.871 1.00 0.00 O ATOM 450 CB LEU A 27 -6.967 0.878 3.686 1.00 0.00 C ATOM 451 CG LEU A 27 -5.859 1.824 3.219 1.00 0.00 C ATOM 452 CD1 LEU A 27 -5.290 2.604 4.395 1.00 0.00 C ATOM 453 CD2 LEU A 27 -4.762 1.053 2.503 1.00 0.00 C ATOM 0 H LEU A 27 -6.650 -1.465 2.981 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.541 0.059 5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.412 0.403 2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.751 1.467 4.162 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.290 2.535 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.503 3.271 4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.082 3.191 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.876 1.910 5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.984 1.744 2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.333 0.316 3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.181 0.546 1.634 1.00 0.00 H new ATOM 464 N VAL A 28 -8.559 -1.112 5.598 1.00 0.00 N ATOM 465 CA VAL A 28 -9.574 -1.314 6.623 1.00 0.00 C ATOM 466 C VAL A 28 -8.961 -1.927 7.874 1.00 0.00 C ATOM 467 O VAL A 28 -9.163 -1.437 8.985 1.00 0.00 O ATOM 468 CB VAL A 28 -10.712 -2.223 6.119 1.00 0.00 C ATOM 469 CG1 VAL A 28 -11.830 -2.302 7.148 1.00 0.00 C ATOM 470 CG2 VAL A 28 -11.241 -1.727 4.782 1.00 0.00 C ATOM 0 H VAL A 28 -8.732 -1.613 4.726 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.988 -0.335 6.862 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.312 -3.227 5.975 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -12.624 -2.948 6.774 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -11.439 -2.710 8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -12.229 -1.304 7.329 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -12.044 -2.382 4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.624 -0.713 4.896 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.435 -1.731 4.048 1.00 0.00 H new ATOM 480 N LYS A 29 -8.204 -2.999 7.682 1.00 0.00 N ATOM 481 CA LYS A 29 -7.549 -3.682 8.790 1.00 0.00 C ATOM 482 C LYS A 29 -6.419 -2.831 9.359 1.00 0.00 C ATOM 483 O LYS A 29 -6.172 -2.834 10.565 1.00 0.00 O ATOM 484 CB LYS A 29 -7.005 -5.037 8.333 1.00 0.00 C ATOM 485 CG LYS A 29 -7.995 -6.177 8.505 1.00 0.00 C ATOM 486 CD LYS A 29 -7.909 -7.168 7.355 1.00 0.00 C ATOM 487 CE LYS A 29 -6.737 -8.120 7.528 1.00 0.00 C ATOM 488 NZ LYS A 29 -6.122 -8.486 6.222 1.00 0.00 N ATOM 0 H LYS A 29 -8.028 -3.415 6.768 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.289 -3.843 9.574 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.719 -4.970 7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.100 -5.265 8.896 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.799 -6.692 9.446 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.007 -5.776 8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.836 -7.738 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.805 -6.627 6.414 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.985 -7.657 8.167 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.075 -9.023 8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.327 -9.136 6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.833 -8.950 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.777 -7.627 5.748 1.00 0.00 H new ATOM 502 N PHE A 30 -5.735 -2.104 8.481 1.00 0.00 N ATOM 503 CA PHE A 30 -4.630 -1.247 8.894 1.00 0.00 C ATOM 504 C PHE A 30 -5.136 -0.072 9.724 1.00 0.00 C ATOM 505 O PHE A 30 -4.579 0.243 10.775 1.00 0.00 O ATOM 506 CB PHE A 30 -3.869 -0.733 7.671 1.00 0.00 C ATOM 507 CG PHE A 30 -2.402 -0.530 7.921 1.00 0.00 C ATOM 508 CD1 PHE A 30 -1.969 0.288 8.952 1.00 0.00 C ATOM 509 CD2 PHE A 30 -1.457 -1.157 7.126 1.00 0.00 C ATOM 510 CE1 PHE A 30 -0.620 0.477 9.186 1.00 0.00 C ATOM 511 CE2 PHE A 30 -0.106 -0.972 7.354 1.00 0.00 C ATOM 512 CZ PHE A 30 0.313 -0.154 8.385 1.00 0.00 C ATOM 0 H PHE A 30 -5.927 -2.091 7.479 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.953 -1.840 9.510 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.995 -1.440 6.851 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.309 0.211 7.349 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.694 0.784 9.580 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.779 -1.798 6.319 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.295 1.117 9.993 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.621 -1.467 6.727 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.368 -0.008 8.565 1.00 0.00 H new ATOM 522 N VAL A 31 -6.197 0.571 9.246 1.00 0.00 N ATOM 523 CA VAL A 31 -6.778 1.708 9.949 1.00 0.00 C ATOM 524 C VAL A 31 -7.443 1.261 11.247 1.00 0.00 C ATOM 525 O VAL A 31 -7.407 1.972 12.252 1.00 0.00 O ATOM 526 CB VAL A 31 -7.813 2.446 9.075 1.00 0.00 C ATOM 527 CG1 VAL A 31 -8.347 3.677 9.794 1.00 0.00 C ATOM 528 CG2 VAL A 31 -7.201 2.828 7.736 1.00 0.00 C ATOM 0 H VAL A 31 -6.670 0.324 8.377 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.962 2.393 10.177 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.650 1.772 8.891 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.075 4.182 9.159 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.825 3.375 10.726 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -7.523 4.357 10.013 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -7.944 3.348 7.131 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.345 3.482 7.901 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.875 1.928 7.215 1.00 0.00 H new ATOM 538 N ARG A 32 -8.049 0.079 11.219 1.00 0.00 N ATOM 539 CA ARG A 32 -8.720 -0.464 12.394 1.00 0.00 C ATOM 540 C ARG A 32 -7.728 -0.688 13.531 1.00 0.00 C ATOM 541 O ARG A 32 -8.078 -0.575 14.705 1.00 0.00 O ATOM 542 CB ARG A 32 -9.422 -1.778 12.047 1.00 0.00 C ATOM 543 CG ARG A 32 -10.482 -2.187 13.057 1.00 0.00 C ATOM 544 CD ARG A 32 -9.962 -3.244 14.020 1.00 0.00 C ATOM 545 NE ARG A 32 -10.656 -4.519 13.860 1.00 0.00 N ATOM 546 CZ ARG A 32 -10.198 -5.677 14.329 1.00 0.00 C ATOM 547 NH1 ARG A 32 -9.046 -5.725 14.988 1.00 0.00 N ATOM 548 NH2 ARG A 32 -10.893 -6.791 14.140 1.00 0.00 N ATOM 0 H ARG A 32 -8.089 -0.521 10.395 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.465 0.260 12.723 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.885 -1.684 11.065 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.677 -2.570 11.974 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.807 -1.311 13.619 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.356 -2.571 12.532 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.894 -3.389 13.856 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.082 -2.892 15.044 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.544 -4.522 13.359 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.508 -4.872 15.137 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.700 -6.615 15.345 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.779 -6.760 13.635 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.542 -7.678 14.500 1.00 0.00 H new ATOM 562 N SER A 33 -6.488 -1.004 13.172 1.00 0.00 N ATOM 563 CA SER A 33 -5.444 -1.243 14.162 1.00 0.00 C ATOM 564 C SER A 33 -4.751 0.062 14.544 1.00 0.00 C ATOM 565 O SER A 33 -5.020 1.112 13.962 1.00 0.00 O ATOM 566 CB SER A 33 -4.417 -2.240 13.621 1.00 0.00 C ATOM 567 OG SER A 33 -4.983 -3.532 13.485 1.00 0.00 O ATOM 0 H SER A 33 -6.182 -1.100 12.204 1.00 0.00 H new ATOM 0 HA SER A 33 -5.911 -1.662 15.054 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.048 -1.898 12.654 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.560 -2.284 14.292 1.00 0.00 H new ATOM 0 HG SER A 33 -5.469 -3.589 12.636 1.00 0.00 H new ATOM 573 N ARG A 34 -3.859 -0.013 15.527 1.00 0.00 N ATOM 574 CA ARG A 34 -3.129 1.164 15.987 1.00 0.00 C ATOM 575 C ARG A 34 -4.091 2.247 16.469 1.00 0.00 C ATOM 576 O ARG A 34 -3.786 3.438 16.399 1.00 0.00 O ATOM 577 CB ARG A 34 -2.242 1.709 14.864 1.00 0.00 C ATOM 578 CG ARG A 34 -0.764 1.418 15.064 1.00 0.00 C ATOM 579 CD ARG A 34 0.102 2.282 14.161 1.00 0.00 C ATOM 580 NE ARG A 34 0.672 3.421 14.877 1.00 0.00 N ATOM 581 CZ ARG A 34 1.160 4.505 14.277 1.00 0.00 C ATOM 582 NH1 ARG A 34 1.150 4.601 12.953 1.00 0.00 N ATOM 583 NH2 ARG A 34 1.660 5.496 15.003 1.00 0.00 N ATOM 0 H ARG A 34 -3.624 -0.875 16.020 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.499 0.868 16.825 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.564 1.278 13.916 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.385 2.787 14.789 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.495 1.595 16.105 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.568 0.366 14.859 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.907 1.677 13.743 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.495 2.642 13.323 1.00 0.00 H new ATOM 0 HE ARG A 34 0.698 3.384 15.896 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.767 3.842 12.390 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.525 5.434 12.499 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.671 5.428 16.021 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.034 6.326 14.544 1.00 0.00 H new ATOM 597 N ARG A 35 -5.253 1.825 16.957 1.00 0.00 N ATOM 598 CA ARG A 35 -6.259 2.758 17.450 1.00 0.00 C ATOM 599 C ARG A 35 -6.919 2.220 18.720 1.00 0.00 C ATOM 600 O ARG A 35 -7.279 1.045 18.788 1.00 0.00 O ATOM 601 CB ARG A 35 -7.320 3.008 16.373 1.00 0.00 C ATOM 602 CG ARG A 35 -7.572 4.481 16.094 1.00 0.00 C ATOM 603 CD ARG A 35 -6.386 5.127 15.396 1.00 0.00 C ATOM 604 NE ARG A 35 -6.533 6.578 15.297 1.00 0.00 N ATOM 605 CZ ARG A 35 -6.276 7.420 16.295 1.00 0.00 C ATOM 606 NH1 ARG A 35 -5.860 6.961 17.469 1.00 0.00 N ATOM 607 NH2 ARG A 35 -6.436 8.724 16.120 1.00 0.00 N ATOM 0 H ARG A 35 -5.521 0.843 17.022 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.766 3.700 17.689 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.009 2.520 15.449 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.255 2.540 16.681 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.462 4.588 15.474 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.771 5.001 17.031 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.472 4.892 15.941 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.279 4.704 14.397 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.852 6.968 14.410 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.736 5.958 17.610 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.664 7.611 18.230 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.756 9.082 15.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.239 9.369 16.885 1.00 0.00 H new ATOM 621 N PRO A 36 -7.090 3.073 19.746 1.00 0.00 N ATOM 622 CA PRO A 36 -7.713 2.668 21.012 1.00 0.00 C ATOM 623 C PRO A 36 -9.152 2.199 20.822 1.00 0.00 C ATOM 624 O PRO A 36 -9.668 1.413 21.617 1.00 0.00 O ATOM 625 CB PRO A 36 -7.671 3.941 21.866 1.00 0.00 C ATOM 626 CG PRO A 36 -7.504 5.056 20.891 1.00 0.00 C ATOM 627 CD PRO A 36 -6.696 4.492 19.758 1.00 0.00 C ATOM 0 HA PRO A 36 -7.194 1.824 21.466 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.587 4.058 22.445 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -6.845 3.912 22.577 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.471 5.416 20.540 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -6.995 5.904 21.350 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.928 4.983 18.813 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.626 4.613 19.926 1.00 0.00 H new ATOM 635 N ARG A 37 -9.794 2.685 19.765 1.00 0.00 N ATOM 636 CA ARG A 37 -11.173 2.314 19.471 1.00 0.00 C ATOM 637 C ARG A 37 -11.241 0.923 18.850 1.00 0.00 C ATOM 638 O ARG A 37 -10.572 0.644 17.855 1.00 0.00 O ATOM 639 CB ARG A 37 -11.809 3.338 18.528 1.00 0.00 C ATOM 640 CG ARG A 37 -13.308 3.159 18.357 1.00 0.00 C ATOM 641 CD ARG A 37 -13.891 4.207 17.423 1.00 0.00 C ATOM 642 NE ARG A 37 -14.084 5.491 18.092 1.00 0.00 N ATOM 643 CZ ARG A 37 -14.235 6.646 17.449 1.00 0.00 C ATOM 644 NH1 ARG A 37 -14.216 6.684 16.123 1.00 0.00 N ATOM 645 NH2 ARG A 37 -14.406 7.768 18.135 1.00 0.00 N ATOM 0 H ARG A 37 -9.381 3.337 19.098 1.00 0.00 H new ATOM 0 HA ARG A 37 -11.728 2.301 20.409 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.612 4.341 18.908 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.329 3.267 17.552 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.514 2.164 17.963 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.797 3.224 19.329 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.228 4.340 16.568 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.846 3.854 17.034 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.104 5.503 19.112 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.085 5.824 15.590 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.332 7.573 15.637 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.422 7.745 19.155 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.522 8.654 17.643 1.00 0.00 H new ATOM 659 N THR A 38 -12.053 0.054 19.444 1.00 0.00 N ATOM 660 CA THR A 38 -12.207 -1.309 18.948 1.00 0.00 C ATOM 661 C THR A 38 -13.673 -1.730 18.958 1.00 0.00 C ATOM 662 O THR A 38 -14.223 -2.123 17.930 1.00 0.00 O ATOM 663 CB THR A 38 -11.380 -2.278 19.794 1.00 0.00 C ATOM 664 OG1 THR A 38 -10.270 -1.616 20.374 1.00 0.00 O ATOM 665 CG2 THR A 38 -10.852 -3.458 19.008 1.00 0.00 C ATOM 0 H THR A 38 -12.614 0.269 20.268 1.00 0.00 H new ATOM 0 HA THR A 38 -11.847 -1.337 17.919 1.00 0.00 H new ATOM 0 HB THR A 38 -12.062 -2.648 20.559 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.754 -2.252 20.912 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.274 -4.106 19.668 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.687 -4.019 18.589 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.213 -3.101 18.200 1.00 0.00 H new ATOM 673 N ALA A 39 -14.299 -1.645 20.127 1.00 0.00 N ATOM 674 CA ALA A 39 -15.701 -2.018 20.272 1.00 0.00 C ATOM 675 C ALA A 39 -15.918 -3.485 19.915 1.00 0.00 C ATOM 676 O ALA A 39 -16.519 -3.803 18.889 1.00 0.00 O ATOM 677 CB ALA A 39 -16.575 -1.125 19.404 1.00 0.00 C ATOM 0 H ALA A 39 -13.858 -1.321 20.988 1.00 0.00 H new ATOM 0 HA ALA A 39 -15.984 -1.881 21.316 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -17.620 -1.414 19.521 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.449 -0.086 19.709 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.283 -1.235 18.360 1.00 0.00 H new ATOM 683 N SER A 40 -15.425 -4.375 20.770 1.00 0.00 N ATOM 684 CA SER A 40 -15.565 -5.809 20.546 1.00 0.00 C ATOM 685 C SER A 40 -15.289 -6.590 21.827 1.00 0.00 C ATOM 686 O SER A 40 -15.546 -7.812 21.840 1.00 0.00 O ATOM 687 CB SER A 40 -14.613 -6.269 19.440 1.00 0.00 C ATOM 688 OG SER A 40 -14.958 -7.562 18.974 1.00 0.00 O ATOM 689 OXT SER A 40 -14.819 -5.973 22.805 1.00 0.00 O ATOM 0 H SER A 40 -14.925 -4.128 21.624 1.00 0.00 H new ATOM 0 HA SER A 40 -16.592 -6.004 20.237 1.00 0.00 H new ATOM 0 HB2 SER A 40 -14.643 -5.561 18.612 1.00 0.00 H new ATOM 0 HB3 SER A 40 -13.590 -6.276 19.816 1.00 0.00 H new ATOM 0 HG SER A 40 -15.285 -8.103 19.723 1.00 0.00 H new TER 695 SER A 40