USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A -1 SER OG : rot 43:sc= 0.856 USER MOD Single : A -2 SER OG : rot 180:sc= 0 USER MOD Single : A -4 SER OG : rot 180:sc= 0 USER MOD Single : A -5 SER OG : rot -58:sc= 0.0151 USER MOD Single : A -6 GLY N :NH3+ 138:sc= 0.0107 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.305 K(o=-0.31,f=-2.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= -0.179 (180deg=-1.89) USER MOD Single : A 34 GLN : amide:sc= -0.872 K(o=-0.87,f=-1.7) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -6 26.262 0.181 3.708 1.00 0.00 N ATOM 2 CA GLY A -6 25.624 0.985 4.735 1.00 0.00 C ATOM 3 C GLY A -6 24.347 1.639 4.249 1.00 0.00 C ATOM 4 O GLY A -6 24.268 2.091 3.107 1.00 0.00 O ATOM 0 H1 GLY A -6 27.290 0.339 3.732 1.00 0.00 H new ATOM 0 H2 GLY A -6 26.062 -0.825 3.880 1.00 0.00 H new ATOM 0 H3 GLY A -6 25.892 0.452 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A -6 25.401 0.357 5.598 1.00 0.00 H new ATOM 0 HA3 GLY A -6 26.318 1.755 5.072 1.00 0.00 H new ATOM 8 N SER A -5 23.342 1.690 5.118 1.00 0.00 N ATOM 9 CA SER A -5 22.059 2.289 4.769 1.00 0.00 C ATOM 10 C SER A -5 21.341 1.457 3.710 1.00 0.00 C ATOM 11 O SER A -5 20.761 1.998 2.769 1.00 0.00 O ATOM 12 CB SER A -5 22.261 3.718 4.261 1.00 0.00 C ATOM 13 OG SER A -5 21.064 4.470 4.365 1.00 0.00 O ATOM 0 H SER A -5 23.392 1.324 6.069 1.00 0.00 H new ATOM 0 HA SER A -5 21.441 2.314 5.667 1.00 0.00 H new ATOM 0 HB2 SER A -5 23.050 4.203 4.835 1.00 0.00 H new ATOM 0 HB3 SER A -5 22.591 3.695 3.222 1.00 0.00 H new ATOM 0 HG SER A -5 20.352 4.023 3.861 1.00 0.00 H new ATOM 19 N SER A -4 21.386 0.139 3.872 1.00 0.00 N ATOM 20 CA SER A -4 20.743 -0.769 2.928 1.00 0.00 C ATOM 21 C SER A -4 19.489 -1.388 3.538 1.00 0.00 C ATOM 22 O SER A -4 19.515 -1.894 4.659 1.00 0.00 O ATOM 23 CB SER A -4 21.716 -1.872 2.506 1.00 0.00 C ATOM 24 OG SER A -4 21.338 -2.437 1.263 1.00 0.00 O ATOM 0 H SER A -4 21.860 -0.324 4.647 1.00 0.00 H new ATOM 0 HA SER A -4 20.453 -0.194 2.049 1.00 0.00 H new ATOM 0 HB2 SER A -4 22.724 -1.463 2.432 1.00 0.00 H new ATOM 0 HB3 SER A -4 21.743 -2.650 3.269 1.00 0.00 H new ATOM 0 HG SER A -4 21.976 -3.138 1.015 1.00 0.00 H new ATOM 30 N GLY A -3 18.390 -1.342 2.790 1.00 0.00 N ATOM 31 CA GLY A -3 17.141 -1.900 3.272 1.00 0.00 C ATOM 32 C GLY A -3 16.564 -2.933 2.325 1.00 0.00 C ATOM 33 O GLY A -3 17.299 -3.585 1.583 1.00 0.00 O ATOM 0 H GLY A -3 18.343 -0.928 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A -3 17.304 -2.357 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A -3 16.418 -1.097 3.413 1.00 0.00 H new ATOM 37 N SER A -2 15.243 -3.084 2.349 1.00 0.00 N ATOM 38 CA SER A -2 14.568 -4.049 1.490 1.00 0.00 C ATOM 39 C SER A -2 14.882 -3.782 0.021 1.00 0.00 C ATOM 40 O SER A -2 14.320 -2.873 -0.590 1.00 0.00 O ATOM 41 CB SER A -2 13.056 -3.996 1.717 1.00 0.00 C ATOM 42 OG SER A -2 12.426 -5.169 1.233 1.00 0.00 O ATOM 0 H SER A -2 14.620 -2.550 2.954 1.00 0.00 H new ATOM 0 HA SER A -2 14.932 -5.044 1.747 1.00 0.00 H new ATOM 0 HB2 SER A -2 12.849 -3.881 2.781 1.00 0.00 H new ATOM 0 HB3 SER A -2 12.640 -3.123 1.215 1.00 0.00 H new ATOM 0 HG SER A -2 11.461 -5.111 1.392 1.00 0.00 H new ATOM 48 N SER A -1 15.786 -4.580 -0.539 1.00 0.00 N ATOM 49 CA SER A -1 16.179 -4.428 -1.935 1.00 0.00 C ATOM 50 C SER A -1 15.168 -5.099 -2.860 1.00 0.00 C ATOM 51 O SER A -1 15.312 -6.270 -3.211 1.00 0.00 O ATOM 52 CB SER A -1 17.570 -5.024 -2.163 1.00 0.00 C ATOM 53 OG SER A -1 17.591 -6.405 -1.847 1.00 0.00 O ATOM 0 H SER A -1 16.260 -5.338 -0.047 1.00 0.00 H new ATOM 0 HA SER A -1 16.205 -3.363 -2.166 1.00 0.00 H new ATOM 0 HB2 SER A -1 17.864 -4.881 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A -1 18.300 -4.496 -1.550 1.00 0.00 H new ATOM 0 HG SER A -1 16.785 -6.834 -2.203 1.00 0.00 H new ATOM 59 N GLY A 0 14.144 -4.348 -3.252 1.00 0.00 N ATOM 60 CA GLY A 0 13.124 -4.886 -4.133 1.00 0.00 C ATOM 61 C GLY A 0 11.720 -4.595 -3.640 1.00 0.00 C ATOM 62 O GLY A 0 11.209 -5.285 -2.759 1.00 0.00 O ATOM 0 H GLY A 0 14.002 -3.377 -2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 0 13.250 -4.464 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 0 13.258 -5.964 -4.223 1.00 0.00 H new ATOM 66 N MET A 1 11.096 -3.568 -4.208 1.00 0.00 N ATOM 67 CA MET A 1 9.742 -3.188 -3.820 1.00 0.00 C ATOM 68 C MET A 1 8.728 -4.221 -4.299 1.00 0.00 C ATOM 69 O MET A 1 7.898 -4.695 -3.524 1.00 0.00 O ATOM 70 CB MET A 1 9.394 -1.812 -4.391 1.00 0.00 C ATOM 71 CG MET A 1 8.386 -1.043 -3.551 1.00 0.00 C ATOM 72 SD MET A 1 8.278 0.696 -4.015 1.00 0.00 S ATOM 73 CE MET A 1 9.284 1.450 -2.740 1.00 0.00 C ATOM 0 H MET A 1 11.506 -2.985 -4.938 1.00 0.00 H new ATOM 0 HA MET A 1 9.701 -3.144 -2.732 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.307 -1.223 -4.479 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.996 -1.936 -5.398 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.404 -1.505 -3.656 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.663 -1.118 -2.499 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.314 2.529 -2.891 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.855 1.233 -1.762 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.296 1.048 -2.790 1.00 0.00 H new ATOM 83 N ASP A 2 8.802 -4.566 -5.580 1.00 0.00 N ATOM 84 CA ASP A 2 7.890 -5.545 -6.162 1.00 0.00 C ATOM 85 C ASP A 2 6.446 -5.239 -5.776 1.00 0.00 C ATOM 86 O ASP A 2 5.746 -6.090 -5.228 1.00 0.00 O ATOM 87 CB ASP A 2 8.265 -6.956 -5.706 1.00 0.00 C ATOM 88 CG ASP A 2 9.756 -7.215 -5.791 1.00 0.00 C ATOM 89 OD1 ASP A 2 10.228 -7.621 -6.874 1.00 0.00 O ATOM 90 OD2 ASP A 2 10.452 -7.012 -4.775 1.00 0.00 O ATOM 0 H ASP A 2 9.483 -4.183 -6.235 1.00 0.00 H new ATOM 0 HA ASP A 2 7.977 -5.487 -7.247 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.932 -7.103 -4.679 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.737 -7.685 -6.320 1.00 0.00 H new ATOM 95 N VAL A 3 6.008 -4.018 -6.065 1.00 0.00 N ATOM 96 CA VAL A 3 4.648 -3.599 -5.749 1.00 0.00 C ATOM 97 C VAL A 3 3.628 -4.607 -6.267 1.00 0.00 C ATOM 98 O VAL A 3 2.580 -4.814 -5.656 1.00 0.00 O ATOM 99 CB VAL A 3 4.333 -2.215 -6.346 1.00 0.00 C ATOM 100 CG1 VAL A 3 4.472 -2.242 -7.861 1.00 0.00 C ATOM 101 CG2 VAL A 3 2.939 -1.763 -5.938 1.00 0.00 C ATOM 0 H VAL A 3 6.576 -3.301 -6.518 1.00 0.00 H new ATOM 0 HA VAL A 3 4.580 -3.542 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 3 5.052 -1.497 -5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.245 -1.255 -8.265 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.492 -2.518 -8.128 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.778 -2.972 -8.277 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.734 -0.783 -6.369 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.203 -2.481 -6.301 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.880 -1.701 -4.851 1.00 0.00 H new ATOM 111 N ARG A 4 3.943 -5.232 -7.396 1.00 0.00 N ATOM 112 CA ARG A 4 3.054 -6.219 -7.997 1.00 0.00 C ATOM 113 C ARG A 4 3.020 -7.498 -7.166 1.00 0.00 C ATOM 114 O ARG A 4 2.050 -8.255 -7.213 1.00 0.00 O ATOM 115 CB ARG A 4 3.502 -6.538 -9.425 1.00 0.00 C ATOM 116 CG ARG A 4 3.333 -5.376 -10.390 1.00 0.00 C ATOM 117 CD ARG A 4 3.703 -5.774 -11.811 1.00 0.00 C ATOM 118 NE ARG A 4 2.591 -6.415 -12.507 1.00 0.00 N ATOM 119 CZ ARG A 4 2.502 -6.500 -13.830 1.00 0.00 C ATOM 120 NH1 ARG A 4 3.456 -5.987 -14.595 1.00 0.00 N ATOM 121 NH2 ARG A 4 1.459 -7.099 -14.389 1.00 0.00 N ATOM 0 H ARG A 4 4.807 -5.073 -7.913 1.00 0.00 H new ATOM 0 HA ARG A 4 2.049 -5.797 -8.024 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.550 -6.837 -9.410 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.932 -7.391 -9.793 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.300 -5.028 -10.365 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.958 -4.542 -10.070 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.016 -4.889 -12.365 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.555 -6.453 -11.787 1.00 0.00 H new ATOM 0 HE ARG A 4 1.841 -6.820 -11.947 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.260 -5.526 -14.168 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.386 -6.053 -15.610 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.724 -7.495 -13.803 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.392 -7.164 -15.405 1.00 0.00 H new ATOM 135 N ARG A 5 4.084 -7.732 -6.405 1.00 0.00 N ATOM 136 CA ARG A 5 4.177 -8.920 -5.565 1.00 0.00 C ATOM 137 C ARG A 5 3.594 -8.652 -4.180 1.00 0.00 C ATOM 138 O ARG A 5 3.075 -9.559 -3.528 1.00 0.00 O ATOM 139 CB ARG A 5 5.634 -9.369 -5.439 1.00 0.00 C ATOM 140 CG ARG A 5 5.878 -10.325 -4.283 1.00 0.00 C ATOM 141 CD ARG A 5 5.365 -11.721 -4.596 1.00 0.00 C ATOM 142 NE ARG A 5 3.906 -11.791 -4.549 1.00 0.00 N ATOM 143 CZ ARG A 5 3.229 -12.927 -4.422 1.00 0.00 C ATOM 144 NH1 ARG A 5 3.875 -14.081 -4.328 1.00 0.00 N ATOM 145 NH2 ARG A 5 1.903 -12.909 -4.387 1.00 0.00 N ATOM 0 H ARG A 5 4.894 -7.114 -6.353 1.00 0.00 H new ATOM 0 HA ARG A 5 3.599 -9.715 -6.037 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.939 -9.850 -6.368 1.00 0.00 H new ATOM 0 HB3 ARG A 5 6.267 -8.490 -5.313 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.945 -10.369 -4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.385 -9.948 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.711 -12.021 -5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.785 -12.430 -3.883 1.00 0.00 H new ATOM 0 HE ARG A 5 3.379 -10.920 -4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.895 -14.098 -4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.352 -14.952 -4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.403 -12.023 -4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.384 -13.781 -4.290 1.00 0.00 H new ATOM 159 N LEU A 6 3.685 -7.403 -3.737 1.00 0.00 N ATOM 160 CA LEU A 6 3.168 -7.016 -2.429 1.00 0.00 C ATOM 161 C LEU A 6 1.713 -7.445 -2.270 1.00 0.00 C ATOM 162 O LEU A 6 0.888 -7.223 -3.157 1.00 0.00 O ATOM 163 CB LEU A 6 3.289 -5.503 -2.239 1.00 0.00 C ATOM 164 CG LEU A 6 4.674 -4.983 -1.854 1.00 0.00 C ATOM 165 CD1 LEU A 6 4.709 -3.464 -1.910 1.00 0.00 C ATOM 166 CD2 LEU A 6 5.063 -5.477 -0.468 1.00 0.00 C ATOM 0 H LEU A 6 4.112 -6.641 -4.264 1.00 0.00 H new ATOM 0 HA LEU A 6 3.762 -7.521 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.984 -5.015 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.581 -5.196 -1.469 1.00 0.00 H new ATOM 0 HG LEU A 6 5.398 -5.369 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.703 -3.112 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.476 -3.132 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.974 -3.057 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.052 -5.097 -0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.336 -5.121 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.080 -6.567 -0.462 1.00 0.00 H new ATOM 178 N LYS A 7 1.403 -8.060 -1.134 1.00 0.00 N ATOM 179 CA LYS A 7 0.047 -8.517 -0.855 1.00 0.00 C ATOM 180 C LYS A 7 -0.929 -7.346 -0.834 1.00 0.00 C ATOM 181 O LYS A 7 -0.521 -6.184 -0.850 1.00 0.00 O ATOM 182 CB LYS A 7 0.002 -9.258 0.483 1.00 0.00 C ATOM 183 CG LYS A 7 0.665 -10.623 0.446 1.00 0.00 C ATOM 184 CD LYS A 7 0.220 -11.492 1.611 1.00 0.00 C ATOM 185 CE LYS A 7 1.116 -11.298 2.825 1.00 0.00 C ATOM 186 NZ LYS A 7 2.285 -12.221 2.804 1.00 0.00 N ATOM 0 H LYS A 7 2.074 -8.254 -0.390 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.251 -9.199 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.489 -8.647 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.038 -9.377 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.423 -11.120 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.748 -10.503 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.809 -11.250 1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.234 -12.540 1.311 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.468 -10.267 2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.538 -11.465 3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.871 -12.058 3.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.950 -13.206 2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.851 -12.045 1.950 1.00 0.00 H new ATOM 200 N VAL A 8 -2.220 -7.658 -0.795 1.00 0.00 N ATOM 201 CA VAL A 8 -3.255 -6.630 -0.768 1.00 0.00 C ATOM 202 C VAL A 8 -3.162 -5.790 0.500 1.00 0.00 C ATOM 203 O VAL A 8 -3.316 -4.570 0.462 1.00 0.00 O ATOM 204 CB VAL A 8 -4.662 -7.249 -0.860 1.00 0.00 C ATOM 205 CG1 VAL A 8 -4.693 -8.356 -1.903 1.00 0.00 C ATOM 206 CG2 VAL A 8 -5.103 -7.773 0.499 1.00 0.00 C ATOM 0 H VAL A 8 -2.575 -8.614 -0.781 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.090 -5.991 -1.635 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.361 -6.472 -1.170 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.696 -8.781 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.423 -7.946 -2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.982 -9.135 -1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.099 -8.207 0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.402 -8.535 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.123 -6.952 1.216 1.00 0.00 H new ATOM 216 N ASN A 9 -2.909 -6.452 1.625 1.00 0.00 N ATOM 217 CA ASN A 9 -2.796 -5.766 2.907 1.00 0.00 C ATOM 218 C ASN A 9 -1.602 -4.816 2.912 1.00 0.00 C ATOM 219 O ASN A 9 -1.682 -3.706 3.437 1.00 0.00 O ATOM 220 CB ASN A 9 -2.657 -6.782 4.042 1.00 0.00 C ATOM 221 CG ASN A 9 -3.997 -7.331 4.493 1.00 0.00 C ATOM 222 OD1 ASN A 9 -4.916 -6.575 4.809 1.00 0.00 O ATOM 223 ND2 ASN A 9 -4.114 -8.654 4.525 1.00 0.00 N ATOM 0 H ASN A 9 -2.778 -7.462 1.674 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.704 -5.182 3.060 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.022 -7.605 3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.157 -6.311 4.888 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.992 -9.081 4.820 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.326 -9.242 4.254 1.00 0.00 H new ATOM 230 N GLU A 10 -0.496 -5.261 2.323 1.00 0.00 N ATOM 231 CA GLU A 10 0.714 -4.449 2.260 1.00 0.00 C ATOM 232 C GLU A 10 0.476 -3.179 1.448 1.00 0.00 C ATOM 233 O GLU A 10 0.877 -2.087 1.852 1.00 0.00 O ATOM 234 CB GLU A 10 1.862 -5.253 1.645 1.00 0.00 C ATOM 235 CG GLU A 10 2.259 -6.471 2.462 1.00 0.00 C ATOM 236 CD GLU A 10 3.014 -6.104 3.725 1.00 0.00 C ATOM 237 OE1 GLU A 10 2.614 -5.127 4.393 1.00 0.00 O ATOM 238 OE2 GLU A 10 4.005 -6.793 4.046 1.00 0.00 O ATOM 0 H GLU A 10 -0.413 -6.178 1.883 1.00 0.00 H new ATOM 0 HA GLU A 10 0.983 -4.164 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.573 -5.576 0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.730 -4.603 1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.364 -7.033 2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.878 -7.128 1.851 1.00 0.00 H new ATOM 245 N LEU A 11 -0.178 -3.331 0.302 1.00 0.00 N ATOM 246 CA LEU A 11 -0.470 -2.197 -0.568 1.00 0.00 C ATOM 247 C LEU A 11 -1.327 -1.162 0.155 1.00 0.00 C ATOM 248 O LEU A 11 -1.101 0.042 0.030 1.00 0.00 O ATOM 249 CB LEU A 11 -1.184 -2.671 -1.835 1.00 0.00 C ATOM 250 CG LEU A 11 -0.411 -3.656 -2.713 1.00 0.00 C ATOM 251 CD1 LEU A 11 -1.346 -4.345 -3.694 1.00 0.00 C ATOM 252 CD2 LEU A 11 0.711 -2.942 -3.454 1.00 0.00 C ATOM 0 H LEU A 11 -0.516 -4.228 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 11 0.475 -1.730 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.126 -3.136 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.432 -1.797 -2.437 1.00 0.00 H new ATOM 0 HG LEU A 11 0.031 -4.417 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.778 -5.042 -4.310 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.114 -4.889 -3.144 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.818 -3.598 -4.332 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.251 -3.658 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.290 -2.160 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.397 -2.496 -2.734 1.00 0.00 H new ATOM 264 N ARG A 12 -2.308 -1.640 0.913 1.00 0.00 N ATOM 265 CA ARG A 12 -3.198 -0.756 1.657 1.00 0.00 C ATOM 266 C ARG A 12 -2.414 0.088 2.658 1.00 0.00 C ATOM 267 O ARG A 12 -2.624 1.296 2.763 1.00 0.00 O ATOM 268 CB ARG A 12 -4.267 -1.571 2.388 1.00 0.00 C ATOM 269 CG ARG A 12 -5.476 -1.900 1.527 1.00 0.00 C ATOM 270 CD ARG A 12 -6.519 -2.683 2.309 1.00 0.00 C ATOM 271 NE ARG A 12 -7.359 -1.810 3.126 1.00 0.00 N ATOM 272 CZ ARG A 12 -8.410 -1.150 2.653 1.00 0.00 C ATOM 273 NH1 ARG A 12 -8.749 -1.262 1.376 1.00 0.00 N ATOM 274 NH2 ARG A 12 -9.126 -0.375 3.458 1.00 0.00 N ATOM 0 H ARG A 12 -2.507 -2.634 1.028 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.683 -0.088 0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.823 -2.500 2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.597 -1.017 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.918 -0.978 1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.160 -2.479 0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.146 -3.245 1.616 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.021 -3.411 2.950 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.126 -1.702 4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.202 -1.857 0.753 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.557 -0.754 1.016 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.869 -0.286 4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.933 0.131 3.094 1.00 0.00 H new ATOM 288 N GLU A 13 -1.511 -0.558 3.389 1.00 0.00 N ATOM 289 CA GLU A 13 -0.697 0.134 4.382 1.00 0.00 C ATOM 290 C GLU A 13 0.178 1.197 3.723 1.00 0.00 C ATOM 291 O GLU A 13 0.304 2.311 4.229 1.00 0.00 O ATOM 292 CB GLU A 13 0.179 -0.865 5.141 1.00 0.00 C ATOM 293 CG GLU A 13 -0.614 -1.884 5.942 1.00 0.00 C ATOM 294 CD GLU A 13 -1.097 -1.334 7.270 1.00 0.00 C ATOM 295 OE1 GLU A 13 -0.323 -1.379 8.248 1.00 0.00 O ATOM 296 OE2 GLU A 13 -2.251 -0.859 7.330 1.00 0.00 O ATOM 0 H GLU A 13 -1.325 -1.558 3.313 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.368 0.626 5.086 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.816 -1.391 4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.838 -0.318 5.816 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.472 -2.213 5.356 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.006 -2.762 6.121 1.00 0.00 H new ATOM 303 N GLU A 14 0.780 0.841 2.593 1.00 0.00 N ATOM 304 CA GLU A 14 1.645 1.764 1.866 1.00 0.00 C ATOM 305 C GLU A 14 0.843 2.937 1.309 1.00 0.00 C ATOM 306 O GLU A 14 1.242 4.095 1.440 1.00 0.00 O ATOM 307 CB GLU A 14 2.361 1.036 0.726 1.00 0.00 C ATOM 308 CG GLU A 14 3.356 -0.009 1.203 1.00 0.00 C ATOM 309 CD GLU A 14 4.223 0.488 2.343 1.00 0.00 C ATOM 310 OE1 GLU A 14 5.089 1.354 2.097 1.00 0.00 O ATOM 311 OE2 GLU A 14 4.036 0.010 3.482 1.00 0.00 O ATOM 0 H GLU A 14 0.685 -0.078 2.161 1.00 0.00 H new ATOM 0 HA GLU A 14 2.387 2.152 2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.618 0.555 0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.883 1.768 0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.816 -0.900 1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.993 -0.306 0.370 1.00 0.00 H new ATOM 318 N LEU A 15 -0.291 2.629 0.688 1.00 0.00 N ATOM 319 CA LEU A 15 -1.150 3.657 0.111 1.00 0.00 C ATOM 320 C LEU A 15 -1.744 4.545 1.200 1.00 0.00 C ATOM 321 O LEU A 15 -1.925 5.746 1.003 1.00 0.00 O ATOM 322 CB LEU A 15 -2.272 3.012 -0.705 1.00 0.00 C ATOM 323 CG LEU A 15 -1.869 2.443 -2.066 1.00 0.00 C ATOM 324 CD1 LEU A 15 -2.897 1.430 -2.546 1.00 0.00 C ATOM 325 CD2 LEU A 15 -1.704 3.561 -3.085 1.00 0.00 C ATOM 0 H LEU A 15 -0.636 1.676 0.571 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.541 4.278 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.709 2.208 -0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.054 3.755 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.911 1.935 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.594 1.036 -3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.966 0.613 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.869 1.914 -2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.417 3.137 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.646 4.098 -3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.930 4.250 -2.747 1.00 0.00 H new ATOM 337 N GLN A 16 -2.042 3.946 2.348 1.00 0.00 N ATOM 338 CA GLN A 16 -2.614 4.684 3.468 1.00 0.00 C ATOM 339 C GLN A 16 -1.604 5.674 4.040 1.00 0.00 C ATOM 340 O GLN A 16 -1.938 6.826 4.315 1.00 0.00 O ATOM 341 CB GLN A 16 -3.073 3.717 4.561 1.00 0.00 C ATOM 342 CG GLN A 16 -4.113 4.310 5.499 1.00 0.00 C ATOM 343 CD GLN A 16 -3.493 5.122 6.619 1.00 0.00 C ATOM 344 OE1 GLN A 16 -2.323 4.941 6.959 1.00 0.00 O ATOM 345 NE2 GLN A 16 -4.275 6.025 7.198 1.00 0.00 N ATOM 0 H GLN A 16 -1.897 2.952 2.527 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.475 5.243 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.485 2.822 4.094 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.207 3.403 5.144 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.792 4.944 4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.712 3.506 5.927 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.239 6.141 6.884 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.912 6.602 7.957 1.00 0.00 H new ATOM 354 N ARG A 17 -0.369 5.216 4.216 1.00 0.00 N ATOM 355 CA ARG A 17 0.689 6.061 4.757 1.00 0.00 C ATOM 356 C ARG A 17 1.084 7.144 3.757 1.00 0.00 C ATOM 357 O ARG A 17 1.608 8.192 4.136 1.00 0.00 O ATOM 358 CB ARG A 17 1.911 5.216 5.119 1.00 0.00 C ATOM 359 CG ARG A 17 2.517 4.483 3.934 1.00 0.00 C ATOM 360 CD ARG A 17 3.772 3.721 4.332 1.00 0.00 C ATOM 361 NE ARG A 17 4.814 4.610 4.840 1.00 0.00 N ATOM 362 CZ ARG A 17 6.046 4.208 5.131 1.00 0.00 C ATOM 363 NH1 ARG A 17 6.389 2.938 4.964 1.00 0.00 N ATOM 364 NH2 ARG A 17 6.938 5.077 5.588 1.00 0.00 N ATOM 0 H ARG A 17 -0.076 4.265 3.992 1.00 0.00 H new ATOM 0 HA ARG A 17 0.310 6.543 5.658 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.669 5.861 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.627 4.488 5.879 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.785 3.789 3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.758 5.198 3.147 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.522 2.983 5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.152 3.173 3.470 1.00 0.00 H new ATOM 0 HE ARG A 17 4.583 5.594 4.979 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.706 2.267 4.611 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.336 2.632 5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.678 6.055 5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.884 4.767 5.811 1.00 0.00 H new ATOM 378 N ARG A 18 0.829 6.884 2.479 1.00 0.00 N ATOM 379 CA ARG A 18 1.160 7.835 1.425 1.00 0.00 C ATOM 380 C ARG A 18 0.025 8.834 1.218 1.00 0.00 C ATOM 381 O ARG A 18 0.103 9.709 0.357 1.00 0.00 O ATOM 382 CB ARG A 18 1.449 7.098 0.116 1.00 0.00 C ATOM 383 CG ARG A 18 2.870 6.568 0.016 1.00 0.00 C ATOM 384 CD ARG A 18 3.338 6.496 -1.429 1.00 0.00 C ATOM 385 NE ARG A 18 4.782 6.679 -1.547 1.00 0.00 N ATOM 386 CZ ARG A 18 5.672 5.778 -1.146 1.00 0.00 C ATOM 387 NH1 ARG A 18 5.267 4.637 -0.605 1.00 0.00 N ATOM 388 NH2 ARG A 18 6.969 6.017 -1.287 1.00 0.00 N ATOM 0 H ARG A 18 0.394 6.023 2.148 1.00 0.00 H new ATOM 0 HA ARG A 18 2.052 8.382 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.752 6.266 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.262 7.772 -0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.540 7.212 0.585 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.922 5.577 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.059 5.531 -1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.827 7.261 -2.014 1.00 0.00 H new ATOM 0 HE ARG A 18 5.126 7.546 -1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.270 4.450 -0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.952 3.947 -0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.284 6.893 -1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.652 5.325 -0.979 1.00 0.00 H new ATOM 402 N GLY A 19 -1.031 8.695 2.015 1.00 0.00 N ATOM 403 CA GLY A 19 -2.167 9.591 1.903 1.00 0.00 C ATOM 404 C GLY A 19 -3.030 9.286 0.694 1.00 0.00 C ATOM 405 O GLY A 19 -3.839 10.114 0.275 1.00 0.00 O ATOM 0 H GLY A 19 -1.120 7.978 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.773 9.518 2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.810 10.619 1.841 1.00 0.00 H new ATOM 409 N LEU A 20 -2.856 8.096 0.131 1.00 0.00 N ATOM 410 CA LEU A 20 -3.624 7.683 -1.038 1.00 0.00 C ATOM 411 C LEU A 20 -4.825 6.835 -0.630 1.00 0.00 C ATOM 412 O LEU A 20 -4.783 6.126 0.376 1.00 0.00 O ATOM 413 CB LEU A 20 -2.736 6.898 -2.005 1.00 0.00 C ATOM 414 CG LEU A 20 -1.443 7.589 -2.440 1.00 0.00 C ATOM 415 CD1 LEU A 20 -0.548 6.619 -3.196 1.00 0.00 C ATOM 416 CD2 LEU A 20 -1.751 8.810 -3.293 1.00 0.00 C ATOM 0 H LEU A 20 -2.190 7.400 0.465 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.989 8.581 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.477 5.947 -1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.319 6.668 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.912 7.920 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.367 7.128 -3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.299 5.776 -2.551 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.070 6.257 -4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.819 9.289 -3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.304 8.503 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.351 9.514 -2.717 1.00 0.00 H new ATOM 428 N ASP A 21 -5.892 6.912 -1.418 1.00 0.00 N ATOM 429 CA ASP A 21 -7.103 6.149 -1.141 1.00 0.00 C ATOM 430 C ASP A 21 -6.822 4.650 -1.178 1.00 0.00 C ATOM 431 O ASP A 21 -5.928 4.192 -1.890 1.00 0.00 O ATOM 432 CB ASP A 21 -8.195 6.500 -2.152 1.00 0.00 C ATOM 433 CG ASP A 21 -9.589 6.355 -1.572 1.00 0.00 C ATOM 434 OD1 ASP A 21 -9.783 5.473 -0.710 1.00 0.00 O ATOM 435 OD2 ASP A 21 -10.485 7.122 -1.982 1.00 0.00 O ATOM 0 H ASP A 21 -5.943 7.495 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.447 6.411 -0.140 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.052 7.525 -2.496 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.099 5.855 -3.025 1.00 0.00 H new ATOM 440 N THR A 22 -7.590 3.889 -0.404 1.00 0.00 N ATOM 441 CA THR A 22 -7.422 2.443 -0.346 1.00 0.00 C ATOM 442 C THR A 22 -8.610 1.726 -0.977 1.00 0.00 C ATOM 443 O THR A 22 -8.933 0.596 -0.608 1.00 0.00 O ATOM 444 CB THR A 22 -7.253 1.954 1.105 1.00 0.00 C ATOM 445 OG1 THR A 22 -8.368 2.379 1.898 1.00 0.00 O ATOM 446 CG2 THR A 22 -5.963 2.487 1.709 1.00 0.00 C ATOM 0 H THR A 22 -8.335 4.251 0.192 1.00 0.00 H new ATOM 0 HA THR A 22 -6.518 2.207 -0.908 1.00 0.00 H new ATOM 0 HB THR A 22 -7.208 0.865 1.095 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.254 2.063 2.819 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.866 2.128 2.734 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.114 2.138 1.120 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.983 3.577 1.706 1.00 0.00 H new ATOM 454 N ARG A 23 -9.258 2.388 -1.930 1.00 0.00 N ATOM 455 CA ARG A 23 -10.411 1.814 -2.611 1.00 0.00 C ATOM 456 C ARG A 23 -10.000 1.183 -3.938 1.00 0.00 C ATOM 457 O ARG A 23 -9.171 1.728 -4.666 1.00 0.00 O ATOM 458 CB ARG A 23 -11.474 2.887 -2.853 1.00 0.00 C ATOM 459 CG ARG A 23 -12.228 3.291 -1.596 1.00 0.00 C ATOM 460 CD ARG A 23 -12.954 4.614 -1.783 1.00 0.00 C ATOM 461 NE ARG A 23 -14.102 4.739 -0.890 1.00 0.00 N ATOM 462 CZ ARG A 23 -15.168 3.947 -0.947 1.00 0.00 C ATOM 463 NH1 ARG A 23 -15.230 2.978 -1.849 1.00 0.00 N ATOM 464 NH2 ARG A 23 -16.173 4.124 -0.099 1.00 0.00 N ATOM 0 H ARG A 23 -9.003 3.323 -2.248 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.828 1.036 -1.972 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.997 3.769 -3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.186 2.521 -3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.947 2.514 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.531 3.372 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.262 5.436 -1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -13.288 4.701 -2.817 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.085 5.474 -0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.459 2.839 -2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.049 2.372 -1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.128 4.868 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.991 3.516 -0.143 1.00 0.00 H new ATOM 478 N GLY A 24 -10.585 0.029 -4.246 1.00 0.00 N ATOM 479 CA GLY A 24 -10.266 -0.658 -5.484 1.00 0.00 C ATOM 480 C GLY A 24 -9.582 -1.990 -5.249 1.00 0.00 C ATOM 481 O GLY A 24 -8.963 -2.203 -4.205 1.00 0.00 O ATOM 0 H GLY A 24 -11.274 -0.442 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.182 -0.819 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.620 -0.024 -6.092 1.00 0.00 H new ATOM 485 N LEU A 25 -9.695 -2.890 -6.219 1.00 0.00 N ATOM 486 CA LEU A 25 -9.084 -4.211 -6.112 1.00 0.00 C ATOM 487 C LEU A 25 -7.572 -4.099 -5.941 1.00 0.00 C ATOM 488 O LEU A 25 -6.998 -3.019 -6.084 1.00 0.00 O ATOM 489 CB LEU A 25 -9.408 -5.046 -7.352 1.00 0.00 C ATOM 490 CG LEU A 25 -10.812 -5.650 -7.406 1.00 0.00 C ATOM 491 CD1 LEU A 25 -11.223 -5.915 -8.846 1.00 0.00 C ATOM 492 CD2 LEU A 25 -10.873 -6.931 -6.587 1.00 0.00 C ATOM 0 H LEU A 25 -10.204 -2.730 -7.088 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.495 -4.705 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.269 -4.420 -8.233 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.683 -5.857 -7.419 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.512 -4.934 -6.976 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.225 -6.345 -8.865 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.219 -4.978 -9.404 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.520 -6.612 -9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.879 -7.347 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.162 -7.653 -6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.622 -6.712 -5.549 1.00 0.00 H new ATOM 504 N LYS A 26 -6.932 -5.222 -5.636 1.00 0.00 N ATOM 505 CA LYS A 26 -5.486 -5.253 -5.449 1.00 0.00 C ATOM 506 C LYS A 26 -4.770 -4.616 -6.636 1.00 0.00 C ATOM 507 O LYS A 26 -3.857 -3.810 -6.462 1.00 0.00 O ATOM 508 CB LYS A 26 -5.006 -6.694 -5.264 1.00 0.00 C ATOM 509 CG LYS A 26 -3.510 -6.811 -5.027 1.00 0.00 C ATOM 510 CD LYS A 26 -2.985 -8.176 -5.438 1.00 0.00 C ATOM 511 CE LYS A 26 -1.502 -8.319 -5.131 1.00 0.00 C ATOM 512 NZ LYS A 26 -1.267 -8.791 -3.738 1.00 0.00 N ATOM 0 H LYS A 26 -7.392 -6.124 -5.513 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.248 -4.679 -4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.535 -7.139 -4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.272 -7.273 -6.148 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.990 -6.036 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.293 -6.639 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.542 -8.954 -4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.153 -8.325 -6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.052 -9.021 -5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.007 -7.359 -5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.362 -8.414 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.038 -8.458 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.237 -9.830 -3.724 1.00 0.00 H new ATOM 526 N ALA A 27 -5.192 -4.982 -7.842 1.00 0.00 N ATOM 527 CA ALA A 27 -4.593 -4.444 -9.057 1.00 0.00 C ATOM 528 C ALA A 27 -4.689 -2.922 -9.088 1.00 0.00 C ATOM 529 O ALA A 27 -3.724 -2.238 -9.428 1.00 0.00 O ATOM 530 CB ALA A 27 -5.263 -5.042 -10.285 1.00 0.00 C ATOM 0 H ALA A 27 -5.947 -5.649 -8.003 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.538 -4.716 -9.064 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.806 -4.631 -11.185 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.139 -6.125 -10.276 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.325 -4.799 -10.274 1.00 0.00 H new ATOM 536 N GLU A 28 -5.858 -2.400 -8.731 1.00 0.00 N ATOM 537 CA GLU A 28 -6.079 -0.958 -8.721 1.00 0.00 C ATOM 538 C GLU A 28 -5.209 -0.283 -7.664 1.00 0.00 C ATOM 539 O GLU A 28 -4.667 0.800 -7.889 1.00 0.00 O ATOM 540 CB GLU A 28 -7.554 -0.648 -8.458 1.00 0.00 C ATOM 541 CG GLU A 28 -8.452 -0.903 -9.656 1.00 0.00 C ATOM 542 CD GLU A 28 -9.710 -0.057 -9.633 1.00 0.00 C ATOM 543 OE1 GLU A 28 -9.674 1.077 -10.155 1.00 0.00 O ATOM 544 OE2 GLU A 28 -10.732 -0.529 -9.092 1.00 0.00 O ATOM 0 H GLU A 28 -6.666 -2.953 -8.445 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.802 -0.566 -9.700 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.900 -1.253 -7.620 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.649 0.396 -8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.897 -0.697 -10.571 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.728 -1.957 -9.681 1.00 0.00 H new ATOM 551 N LEU A 29 -5.081 -0.929 -6.511 1.00 0.00 N ATOM 552 CA LEU A 29 -4.278 -0.392 -5.418 1.00 0.00 C ATOM 553 C LEU A 29 -2.798 -0.373 -5.787 1.00 0.00 C ATOM 554 O LEU A 29 -2.091 0.594 -5.506 1.00 0.00 O ATOM 555 CB LEU A 29 -4.488 -1.221 -4.149 1.00 0.00 C ATOM 556 CG LEU A 29 -5.863 -1.104 -3.491 1.00 0.00 C ATOM 557 CD1 LEU A 29 -6.003 -2.117 -2.365 1.00 0.00 C ATOM 558 CD2 LEU A 29 -6.088 0.308 -2.972 1.00 0.00 C ATOM 0 H LEU A 29 -5.523 -1.826 -6.308 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.601 0.633 -5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.311 -2.269 -4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.732 -0.930 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.624 -1.318 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.988 -2.019 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.887 -3.124 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.235 -1.934 -1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.072 0.372 -2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.322 0.551 -2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.032 1.014 -3.801 1.00 0.00 H new ATOM 570 N ALA A 30 -2.338 -1.446 -6.421 1.00 0.00 N ATOM 571 CA ALA A 30 -0.944 -1.551 -6.834 1.00 0.00 C ATOM 572 C ALA A 30 -0.566 -0.419 -7.783 1.00 0.00 C ATOM 573 O ALA A 30 0.471 0.222 -7.617 1.00 0.00 O ATOM 574 CB ALA A 30 -0.687 -2.900 -7.488 1.00 0.00 C ATOM 0 H ALA A 30 -2.911 -2.256 -6.660 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.320 -1.467 -5.944 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.358 -2.964 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.908 -3.697 -6.778 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.326 -3.007 -8.364 1.00 0.00 H new ATOM 580 N GLU A 31 -1.414 -0.181 -8.780 1.00 0.00 N ATOM 581 CA GLU A 31 -1.166 0.873 -9.757 1.00 0.00 C ATOM 582 C GLU A 31 -1.142 2.243 -9.085 1.00 0.00 C ATOM 583 O GLU A 31 -0.332 3.102 -9.433 1.00 0.00 O ATOM 584 CB GLU A 31 -2.237 0.847 -10.849 1.00 0.00 C ATOM 585 CG GLU A 31 -2.331 -0.482 -11.578 1.00 0.00 C ATOM 586 CD GLU A 31 -3.641 -0.647 -12.325 1.00 0.00 C ATOM 587 OE1 GLU A 31 -3.716 -0.217 -13.494 1.00 0.00 O ATOM 588 OE2 GLU A 31 -4.591 -1.207 -11.738 1.00 0.00 O ATOM 0 H GLU A 31 -2.277 -0.703 -8.932 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.191 0.693 -10.209 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.205 1.076 -10.403 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.025 1.634 -11.572 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.503 -0.565 -12.282 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.222 -1.295 -10.860 1.00 0.00 H new ATOM 595 N ARG A 32 -2.036 2.439 -8.121 1.00 0.00 N ATOM 596 CA ARG A 32 -2.118 3.704 -7.401 1.00 0.00 C ATOM 597 C ARG A 32 -0.810 4.003 -6.675 1.00 0.00 C ATOM 598 O ARG A 32 -0.301 5.124 -6.726 1.00 0.00 O ATOM 599 CB ARG A 32 -3.274 3.670 -6.400 1.00 0.00 C ATOM 600 CG ARG A 32 -3.626 5.035 -5.830 1.00 0.00 C ATOM 601 CD ARG A 32 -4.799 4.951 -4.866 1.00 0.00 C ATOM 602 NE ARG A 32 -5.571 6.190 -4.833 1.00 0.00 N ATOM 603 CZ ARG A 32 -6.272 6.647 -5.865 1.00 0.00 C ATOM 604 NH1 ARG A 32 -6.298 5.970 -7.004 1.00 0.00 N ATOM 605 NH2 ARG A 32 -6.948 7.784 -5.757 1.00 0.00 N ATOM 0 H ARG A 32 -2.713 1.738 -7.821 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.298 4.496 -8.128 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.154 3.251 -6.888 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.015 2.999 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.760 5.450 -5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.870 5.718 -6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.449 4.126 -5.158 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.430 4.727 -3.865 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.572 6.734 -3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.779 5.096 -7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.837 6.323 -7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.929 8.307 -4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.486 8.135 -6.549 1.00 0.00 H new ATOM 619 N LEU A 33 -0.271 2.995 -6.000 1.00 0.00 N ATOM 620 CA LEU A 33 0.978 3.149 -5.262 1.00 0.00 C ATOM 621 C LEU A 33 2.143 3.411 -6.212 1.00 0.00 C ATOM 622 O LEU A 33 2.982 4.274 -5.957 1.00 0.00 O ATOM 623 CB LEU A 33 1.258 1.899 -4.426 1.00 0.00 C ATOM 624 CG LEU A 33 2.662 1.790 -3.830 1.00 0.00 C ATOM 625 CD1 LEU A 33 2.894 2.891 -2.807 1.00 0.00 C ATOM 626 CD2 LEU A 33 2.869 0.421 -3.200 1.00 0.00 C ATOM 0 H LEU A 33 -0.679 2.062 -5.948 1.00 0.00 H new ATOM 0 HA LEU A 33 0.875 4.007 -4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.535 1.862 -3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.081 1.022 -5.049 1.00 0.00 H new ATOM 0 HG LEU A 33 3.388 1.911 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.898 2.798 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.789 3.863 -3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.162 2.802 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.873 0.361 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.136 0.270 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.746 -0.351 -3.959 1.00 0.00 H new ATOM 638 N GLN A 34 2.186 2.660 -7.308 1.00 0.00 N ATOM 639 CA GLN A 34 3.247 2.812 -8.297 1.00 0.00 C ATOM 640 C GLN A 34 3.175 4.181 -8.966 1.00 0.00 C ATOM 641 O GLN A 34 4.201 4.797 -9.251 1.00 0.00 O ATOM 642 CB GLN A 34 3.151 1.710 -9.353 1.00 0.00 C ATOM 643 CG GLN A 34 4.385 1.602 -10.234 1.00 0.00 C ATOM 644 CD GLN A 34 5.432 0.669 -9.660 1.00 0.00 C ATOM 645 OE1 GLN A 34 5.534 -0.491 -10.061 1.00 0.00 O ATOM 646 NE2 GLN A 34 6.219 1.170 -8.715 1.00 0.00 N ATOM 0 H GLN A 34 1.499 1.941 -7.533 1.00 0.00 H new ATOM 0 HA GLN A 34 4.204 2.729 -7.782 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.986 0.755 -8.855 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.281 1.896 -9.982 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.091 1.248 -11.222 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.820 2.593 -10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.100 2.137 -8.412 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.942 0.588 -8.292 1.00 0.00 H new ATOM 655 N ALA A 35 1.956 4.650 -9.213 1.00 0.00 N ATOM 656 CA ALA A 35 1.751 5.947 -9.847 1.00 0.00 C ATOM 657 C ALA A 35 2.379 7.066 -9.023 1.00 0.00 C ATOM 658 O ALA A 35 3.002 7.976 -9.569 1.00 0.00 O ATOM 659 CB ALA A 35 0.265 6.207 -10.047 1.00 0.00 C ATOM 0 H ALA A 35 1.096 4.152 -8.984 1.00 0.00 H new ATOM 0 HA ALA A 35 2.240 5.930 -10.821 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.126 7.179 -10.521 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.158 5.429 -10.683 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.239 6.200 -9.081 1.00 0.00 H new ATOM 665 N ALA A 36 2.212 6.992 -7.707 1.00 0.00 N ATOM 666 CA ALA A 36 2.764 7.998 -6.809 1.00 0.00 C ATOM 667 C ALA A 36 4.287 7.934 -6.783 1.00 0.00 C ATOM 668 O ALA A 36 4.960 8.957 -6.648 1.00 0.00 O ATOM 669 CB ALA A 36 2.202 7.819 -5.406 1.00 0.00 C ATOM 0 H ALA A 36 1.698 6.245 -7.239 1.00 0.00 H new ATOM 0 HA ALA A 36 2.474 8.980 -7.182 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.623 8.577 -4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.117 7.923 -5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.463 6.828 -5.033 1.00 0.00 H new ATOM 675 N LEU A 37 4.826 6.727 -6.911 1.00 0.00 N ATOM 676 CA LEU A 37 6.272 6.529 -6.902 1.00 0.00 C ATOM 677 C LEU A 37 6.917 7.170 -8.126 1.00 0.00 C ATOM 678 O LEU A 37 7.974 7.793 -8.029 1.00 0.00 O ATOM 679 CB LEU A 37 6.602 5.036 -6.859 1.00 0.00 C ATOM 680 CG LEU A 37 6.375 4.336 -5.519 1.00 0.00 C ATOM 681 CD1 LEU A 37 6.374 2.826 -5.699 1.00 0.00 C ATOM 682 CD2 LEU A 37 7.437 4.754 -4.512 1.00 0.00 C ATOM 0 H LEU A 37 4.284 5.870 -7.022 1.00 0.00 H new ATOM 0 HA LEU A 37 6.674 7.009 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.003 4.530 -7.616 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.647 4.907 -7.141 1.00 0.00 H new ATOM 0 HG LEU A 37 5.400 4.636 -5.135 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.211 2.345 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.577 2.542 -6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.334 2.507 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.260 4.246 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.423 4.484 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.390 5.832 -4.360 1.00 0.00 H new ATOM 694 N SER A 38 6.272 7.014 -9.278 1.00 0.00 N ATOM 695 CA SER A 38 6.784 7.576 -10.523 1.00 0.00 C ATOM 696 C SER A 38 6.662 9.096 -10.523 1.00 0.00 C ATOM 697 O SER A 38 5.583 9.644 -10.745 1.00 0.00 O ATOM 698 CB SER A 38 6.029 6.992 -11.719 1.00 0.00 C ATOM 699 OG SER A 38 6.528 7.512 -12.939 1.00 0.00 O ATOM 0 H SER A 38 5.394 6.503 -9.375 1.00 0.00 H new ATOM 0 HA SER A 38 7.839 7.314 -10.605 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.123 5.906 -11.717 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.967 7.221 -11.630 1.00 0.00 H new ATOM 0 HG SER A 38 6.031 7.123 -13.688 1.00 0.00 H new ATOM 705 N GLY A 39 7.779 9.774 -10.271 1.00 0.00 N ATOM 706 CA GLY A 39 7.777 11.224 -10.247 1.00 0.00 C ATOM 707 C GLY A 39 8.968 11.818 -10.972 1.00 0.00 C ATOM 708 O GLY A 39 9.968 11.145 -11.223 1.00 0.00 O ATOM 0 H GLY A 39 8.685 9.344 -10.083 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.858 11.590 -10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.777 11.567 -9.212 1.00 0.00 H new ATOM 712 N PRO A 40 8.869 13.109 -11.322 1.00 0.00 N ATOM 713 CA PRO A 40 9.937 13.822 -12.029 1.00 0.00 C ATOM 714 C PRO A 40 11.161 14.053 -11.149 1.00 0.00 C ATOM 715 O PRO A 40 12.216 14.463 -11.632 1.00 0.00 O ATOM 716 CB PRO A 40 9.287 15.156 -12.403 1.00 0.00 C ATOM 717 CG PRO A 40 8.210 15.349 -11.391 1.00 0.00 C ATOM 718 CD PRO A 40 7.706 13.973 -11.055 1.00 0.00 C ATOM 0 HA PRO A 40 10.306 13.258 -12.886 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.010 15.971 -12.372 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.880 15.129 -13.414 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.594 15.851 -10.503 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.409 15.972 -11.788 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.385 13.905 -10.015 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.850 13.697 -11.671 1.00 0.00 H new ATOM 726 N SER A 41 11.012 13.787 -9.855 1.00 0.00 N ATOM 727 CA SER A 41 12.105 13.970 -8.907 1.00 0.00 C ATOM 728 C SER A 41 13.385 13.319 -9.422 1.00 0.00 C ATOM 729 O SER A 41 13.528 12.097 -9.394 1.00 0.00 O ATOM 730 CB SER A 41 11.731 13.380 -7.546 1.00 0.00 C ATOM 731 OG SER A 41 11.072 14.340 -6.737 1.00 0.00 O ATOM 0 H SER A 41 10.146 13.444 -9.439 1.00 0.00 H new ATOM 0 HA SER A 41 12.282 15.040 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.085 12.514 -7.687 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.630 13.028 -7.039 1.00 0.00 H new ATOM 0 HG SER A 41 10.842 13.938 -5.874 1.00 0.00 H new ATOM 737 N SER A 42 14.314 14.146 -9.891 1.00 0.00 N ATOM 738 CA SER A 42 15.582 13.653 -10.416 1.00 0.00 C ATOM 739 C SER A 42 16.575 13.397 -9.286 1.00 0.00 C ATOM 740 O SER A 42 17.315 14.292 -8.881 1.00 0.00 O ATOM 741 CB SER A 42 16.171 14.655 -11.411 1.00 0.00 C ATOM 742 OG SER A 42 15.450 14.645 -12.631 1.00 0.00 O ATOM 0 H SER A 42 14.212 15.161 -9.918 1.00 0.00 H new ATOM 0 HA SER A 42 15.392 12.711 -10.930 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.149 15.656 -10.980 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.217 14.412 -11.601 1.00 0.00 H new ATOM 0 HG SER A 42 15.845 15.295 -13.250 1.00 0.00 H new ATOM 748 N GLY A 43 16.584 12.166 -8.782 1.00 0.00 N ATOM 749 CA GLY A 43 17.489 11.813 -7.704 1.00 0.00 C ATOM 750 C GLY A 43 16.797 11.774 -6.356 1.00 0.00 C ATOM 751 O GLY A 43 15.638 12.169 -6.234 1.00 0.00 O ATOM 0 H GLY A 43 15.981 11.408 -9.101 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.932 10.839 -7.910 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.306 12.534 -7.669 1.00 0.00 H new TER 755 GLY A 43