USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 11 THR OG1 : rot -65:sc= 0.118 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= -0.264 (180deg=-0.997) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 47:sc= 0.936 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00833 USER MOD Single : A 25 THR OG1 : rot -19:sc= -1.68 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.97 K(o=-2,f=-2.8) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 9 7.844 -12.186 -12.764 1.00283.33 N ATOM 2 CA ALA A 9 6.713 -13.113 -13.051 1.00130.36 C ATOM 3 C ALA A 9 5.688 -13.025 -11.926 1.00 95.07 C ATOM 4 O ALA A 9 5.959 -13.423 -10.793 1.00105.17 O ATOM 5 CB ALA A 9 7.246 -14.544 -13.161 1.00226.95 C ATOM 0 HA ALA A 9 6.237 -12.834 -13.991 1.00130.36 H new ATOM 0 HB1 ALA A 9 6.421 -15.224 -13.371 1.00226.95 H new ATOM 0 HB2 ALA A 9 7.976 -14.599 -13.968 1.00226.95 H new ATOM 0 HB3 ALA A 9 7.721 -14.829 -12.222 1.00226.95 H new ATOM 11 N ALA A 10 4.506 -12.501 -12.249 1.00 68.94 N ATOM 12 CA ALA A 10 3.432 -12.360 -11.263 1.00 50.55 C ATOM 13 C ALA A 10 2.399 -13.470 -11.441 1.00 50.71 C ATOM 14 O ALA A 10 2.599 -14.396 -12.226 1.00150.80 O ATOM 15 CB ALA A 10 2.755 -10.996 -11.426 1.00 39.71 C ATOM 0 H ALA A 10 4.267 -12.168 -13.183 1.00 68.94 H new ATOM 0 HA ALA A 10 3.862 -12.435 -10.264 1.00 50.55 H new ATOM 0 HB1 ALA A 10 1.957 -10.896 -10.690 1.00 39.71 H new ATOM 0 HB2 ALA A 10 3.489 -10.205 -11.275 1.00 39.71 H new ATOM 0 HB3 ALA A 10 2.336 -10.915 -12.429 1.00 39.71 H new ATOM 21 N THR A 11 1.293 -13.369 -10.706 1.00 23.94 N ATOM 22 CA THR A 11 0.228 -14.368 -10.783 1.00 23.60 C ATOM 23 C THR A 11 -1.132 -13.699 -10.596 1.00 17.51 C ATOM 24 O THR A 11 -1.237 -12.655 -9.952 1.00 13.40 O ATOM 25 CB THR A 11 0.431 -15.427 -9.691 1.00 41.91 C ATOM 26 OG1 THR A 11 0.784 -14.784 -8.474 1.00128.44 O ATOM 27 CG2 THR A 11 1.548 -16.395 -10.096 1.00140.57 C ATOM 0 H THR A 11 1.111 -12.608 -10.052 1.00 23.94 H new ATOM 0 HA THR A 11 0.261 -14.844 -11.763 1.00 23.60 H new ATOM 0 HB THR A 11 -0.495 -15.987 -9.560 1.00 41.91 H new ATOM 0 HG1 THR A 11 1.652 -14.341 -8.578 1.00128.44 H new ATOM 0 HG21 THR A 11 1.683 -17.142 -9.314 1.00140.57 H new ATOM 0 HG22 THR A 11 1.279 -16.891 -11.029 1.00140.57 H new ATOM 0 HG23 THR A 11 2.477 -15.842 -10.234 1.00140.57 H new ATOM 35 N MET A 12 -2.171 -14.309 -11.158 1.00 23.06 N ATOM 36 CA MET A 12 -3.518 -13.761 -11.039 1.00 25.76 C ATOM 37 C MET A 12 -3.842 -13.505 -9.565 1.00 21.32 C ATOM 38 O MET A 12 -4.660 -12.645 -9.239 1.00 22.21 O ATOM 39 CB MET A 12 -4.542 -14.748 -11.662 1.00 44.00 C ATOM 40 CG MET A 12 -5.157 -14.156 -12.940 1.00194.19 C ATOM 41 SD MET A 12 -6.187 -15.406 -13.747 1.00296.84 S ATOM 42 CE MET A 12 -7.721 -15.046 -12.856 1.00647.38 C ATOM 0 H MET A 12 -2.108 -15.174 -11.695 1.00 23.06 H new ATOM 0 HA MET A 12 -3.576 -12.815 -11.577 1.00 25.76 H new ATOM 0 HB2 MET A 12 -4.050 -15.693 -11.893 1.00 44.00 H new ATOM 0 HB3 MET A 12 -5.329 -14.967 -10.941 1.00 44.00 H new ATOM 0 HG2 MET A 12 -5.755 -13.278 -12.696 1.00194.19 H new ATOM 0 HG3 MET A 12 -4.369 -13.826 -13.617 1.00194.19 H new ATOM 0 HE1 MET A 12 -8.509 -15.715 -13.203 1.00647.38 H new ATOM 0 HE2 MET A 12 -7.564 -15.193 -11.787 1.00647.38 H new ATOM 0 HE3 MET A 12 -8.015 -14.013 -13.041 1.00647.38 H new ATOM 52 N LYS A 13 -3.193 -14.259 -8.685 1.00 21.06 N ATOM 53 CA LYS A 13 -3.415 -14.107 -7.255 1.00 20.58 C ATOM 54 C LYS A 13 -2.803 -12.806 -6.754 1.00 12.41 C ATOM 55 O LYS A 13 -3.392 -12.111 -5.926 1.00 9.82 O ATOM 56 CB LYS A 13 -2.798 -15.290 -6.504 1.00 30.09 C ATOM 57 CG LYS A 13 -3.340 -15.329 -5.074 1.00 84.49 C ATOM 58 CD LYS A 13 -2.486 -16.275 -4.226 1.00100.73 C ATOM 59 CE LYS A 13 -2.425 -17.654 -4.890 1.00204.00 C ATOM 60 NZ LYS A 13 -1.989 -18.668 -3.889 1.00414.97 N ATOM 0 H LYS A 13 -2.513 -14.977 -8.936 1.00 21.06 H new ATOM 0 HA LYS A 13 -4.489 -14.082 -7.072 1.00 20.58 H new ATOM 0 HB2 LYS A 13 -3.032 -16.222 -7.018 1.00 30.09 H new ATOM 0 HB3 LYS A 13 -1.712 -15.198 -6.490 1.00 30.09 H new ATOM 0 HG2 LYS A 13 -3.329 -14.328 -4.643 1.00 84.49 H new ATOM 0 HG3 LYS A 13 -4.377 -15.663 -5.077 1.00 84.49 H new ATOM 0 HD2 LYS A 13 -1.480 -15.870 -4.114 1.00100.73 H new ATOM 0 HD3 LYS A 13 -2.908 -16.362 -3.225 1.00100.73 H new ATOM 0 HE2 LYS A 13 -3.403 -17.920 -5.291 1.00204.00 H new ATOM 0 HE3 LYS A 13 -1.731 -17.635 -5.730 1.00204.00 H new ATOM 0 HZ1 LYS A 13 -1.947 -19.605 -4.339 1.00414.97 H new ATOM 0 HZ2 LYS A 13 -1.047 -18.416 -3.527 1.00414.97 H new ATOM 0 HZ3 LYS A 13 -2.668 -18.692 -3.101 1.00414.97 H new ATOM 74 N ASP A 14 -1.617 -12.480 -7.258 1.00 12.10 N ATOM 75 CA ASP A 14 -0.939 -11.260 -6.847 1.00 11.11 C ATOM 76 C ASP A 14 -1.741 -10.036 -7.271 1.00 9.38 C ATOM 77 O ASP A 14 -1.748 -9.018 -6.579 1.00 10.46 O ATOM 78 CB ASP A 14 0.456 -11.201 -7.471 1.00 17.93 C ATOM 79 CG ASP A 14 1.371 -12.219 -6.798 1.00114.46 C ATOM 80 OD1 ASP A 14 1.434 -12.216 -5.580 1.00235.53 O ATOM 81 OD2 ASP A 14 1.997 -12.986 -7.512 1.00336.18 O ATOM 0 H ASP A 14 -1.111 -13.039 -7.945 1.00 12.10 H new ATOM 0 HA ASP A 14 -0.849 -11.264 -5.761 1.00 11.11 H new ATOM 0 HB2 ASP A 14 0.394 -11.406 -8.540 1.00 17.93 H new ATOM 0 HB3 ASP A 14 0.870 -10.199 -7.362 1.00 17.93 H new ATOM 86 N VAL A 15 -2.413 -10.139 -8.413 1.00 11.38 N ATOM 87 CA VAL A 15 -3.211 -9.032 -8.921 1.00 17.87 C ATOM 88 C VAL A 15 -4.366 -8.724 -7.972 1.00 14.75 C ATOM 89 O VAL A 15 -4.691 -7.561 -7.733 1.00 16.22 O ATOM 90 CB VAL A 15 -3.751 -9.390 -10.312 1.00 31.77 C ATOM 91 CG1 VAL A 15 -4.800 -8.366 -10.757 1.00 51.06 C ATOM 92 CG2 VAL A 15 -2.597 -9.399 -11.319 1.00 40.26 C ATOM 0 H VAL A 15 -2.420 -10.973 -9.000 1.00 11.38 H new ATOM 0 HA VAL A 15 -2.582 -8.144 -8.993 1.00 17.87 H new ATOM 0 HB VAL A 15 -4.214 -10.376 -10.266 1.00 31.77 H new ATOM 0 HG11 VAL A 15 -5.173 -8.634 -11.745 1.00 51.06 H new ATOM 0 HG12 VAL A 15 -5.626 -8.359 -10.046 1.00 51.06 H new ATOM 0 HG13 VAL A 15 -4.347 -7.375 -10.796 1.00 51.06 H new ATOM 0 HG21 VAL A 15 -2.979 -9.653 -12.308 1.00 40.26 H new ATOM 0 HG22 VAL A 15 -2.135 -8.413 -11.351 1.00 40.26 H new ATOM 0 HG23 VAL A 15 -1.855 -10.138 -11.016 1.00 40.26 H new ATOM 102 N ALA A 16 -4.983 -9.771 -7.432 1.00 14.35 N ATOM 103 CA ALA A 16 -6.099 -9.586 -6.512 1.00 16.70 C ATOM 104 C ALA A 16 -5.699 -8.630 -5.395 1.00 12.32 C ATOM 105 O ALA A 16 -6.468 -7.751 -5.008 1.00 19.82 O ATOM 106 CB ALA A 16 -6.518 -10.931 -5.911 1.00 20.12 C ATOM 0 H ALA A 16 -4.733 -10.743 -7.612 1.00 14.35 H new ATOM 0 HA ALA A 16 -6.940 -9.165 -7.063 1.00 16.70 H new ATOM 0 HB1 ALA A 16 -7.352 -10.779 -5.226 1.00 20.12 H new ATOM 0 HB2 ALA A 16 -6.823 -11.607 -6.710 1.00 20.12 H new ATOM 0 HB3 ALA A 16 -5.678 -11.365 -5.369 1.00 20.12 H new ATOM 112 N LEU A 17 -4.485 -8.808 -4.888 1.00 8.21 N ATOM 113 CA LEU A 17 -3.982 -7.950 -3.817 1.00 9.95 C ATOM 114 C LEU A 17 -3.998 -6.490 -4.276 1.00 10.84 C ATOM 115 O LEU A 17 -4.343 -5.588 -3.511 1.00 11.61 O ATOM 116 CB LEU A 17 -2.548 -8.376 -3.424 1.00 18.85 C ATOM 117 CG LEU A 17 -2.289 -8.106 -1.930 1.00 89.99 C ATOM 118 CD1 LEU A 17 -0.816 -8.391 -1.611 1.00208.51 C ATOM 119 CD2 LEU A 17 -2.609 -6.638 -1.597 1.00224.53 C ATOM 0 H LEU A 17 -3.834 -9.531 -5.196 1.00 8.21 H new ATOM 0 HA LEU A 17 -4.625 -8.053 -2.943 1.00 9.95 H new ATOM 0 HB2 LEU A 17 -2.407 -9.436 -3.637 1.00 18.85 H new ATOM 0 HB3 LEU A 17 -1.823 -7.831 -4.028 1.00 18.85 H new ATOM 0 HG LEU A 17 -2.929 -8.755 -1.332 1.00 89.99 H new ATOM 0 HD11 LEU A 17 -0.629 -8.201 -0.554 1.00208.51 H new ATOM 0 HD12 LEU A 17 -0.590 -9.433 -1.838 1.00208.51 H new ATOM 0 HD13 LEU A 17 -0.181 -7.742 -2.214 1.00208.51 H new ATOM 0 HD21 LEU A 17 -2.423 -6.456 -0.538 1.00224.53 H new ATOM 0 HD22 LEU A 17 -1.975 -5.983 -2.195 1.00224.53 H new ATOM 0 HD23 LEU A 17 -3.656 -6.434 -1.822 1.00224.53 H new ATOM 131 N LYS A 18 -3.624 -6.267 -5.532 1.00 15.25 N ATOM 132 CA LYS A 18 -3.599 -4.917 -6.087 1.00 22.05 C ATOM 133 C LYS A 18 -5.012 -4.356 -6.216 1.00 23.70 C ATOM 134 O LYS A 18 -5.237 -3.165 -6.006 1.00 34.30 O ATOM 135 CB LYS A 18 -2.926 -4.931 -7.462 1.00 28.14 C ATOM 136 CG LYS A 18 -2.603 -3.495 -7.892 1.00 49.52 C ATOM 137 CD LYS A 18 -2.317 -3.457 -9.396 1.00104.59 C ATOM 138 CE LYS A 18 -1.123 -4.360 -9.721 1.00278.34 C ATOM 139 NZ LYS A 18 -0.030 -4.116 -8.739 1.00621.43 N ATOM 0 H LYS A 18 -3.336 -6.998 -6.182 1.00 15.25 H new ATOM 0 HA LYS A 18 -3.032 -4.280 -5.409 1.00 22.05 H new ATOM 0 HB2 LYS A 18 -2.012 -5.524 -7.425 1.00 28.14 H new ATOM 0 HB3 LYS A 18 -3.582 -5.402 -8.194 1.00 28.14 H new ATOM 0 HG2 LYS A 18 -3.439 -2.838 -7.655 1.00 49.52 H new ATOM 0 HG3 LYS A 18 -1.740 -3.125 -7.339 1.00 49.52 H new ATOM 0 HD2 LYS A 18 -3.195 -3.787 -9.951 1.00104.59 H new ATOM 0 HD3 LYS A 18 -2.107 -2.434 -9.710 1.00104.59 H new ATOM 0 HE2 LYS A 18 -1.427 -5.406 -9.690 1.00278.34 H new ATOM 0 HE3 LYS A 18 -0.768 -4.161 -10.732 1.00278.34 H new ATOM 0 HZ1 LYS A 18 0.886 -4.340 -9.177 1.00621.43 H new ATOM 0 HZ2 LYS A 18 -0.040 -3.117 -8.449 1.00621.43 H new ATOM 0 HZ3 LYS A 18 -0.172 -4.720 -7.904 1.00621.43 H new ATOM 153 N ALA A 19 -5.965 -5.224 -6.558 1.00 20.07 N ATOM 154 CA ALA A 19 -7.363 -4.808 -6.709 1.00 25.35 C ATOM 155 C ALA A 19 -8.146 -5.112 -5.430 1.00 23.00 C ATOM 156 O ALA A 19 -9.361 -4.926 -5.373 1.00 29.27 O ATOM 157 CB ALA A 19 -7.995 -5.538 -7.903 1.00 30.77 C ATOM 0 H ALA A 19 -5.798 -6.214 -6.735 1.00 20.07 H new ATOM 0 HA ALA A 19 -7.397 -3.734 -6.890 1.00 25.35 H new ATOM 0 HB1 ALA A 19 -9.034 -5.226 -8.012 1.00 30.77 H new ATOM 0 HB2 ALA A 19 -7.445 -5.293 -8.812 1.00 30.77 H new ATOM 0 HB3 ALA A 19 -7.955 -6.614 -7.734 1.00 30.77 H new ATOM 163 N LYS A 20 -7.432 -5.573 -4.406 1.00 17.08 N ATOM 164 CA LYS A 20 -8.055 -5.897 -3.123 1.00 16.67 C ATOM 165 C LYS A 20 -9.382 -6.616 -3.334 1.00 19.85 C ATOM 166 O LYS A 20 -10.393 -6.274 -2.720 1.00 25.35 O ATOM 167 CB LYS A 20 -8.294 -4.616 -2.321 1.00 19.62 C ATOM 168 CG LYS A 20 -6.953 -4.060 -1.824 1.00143.10 C ATOM 169 CD LYS A 20 -7.139 -2.607 -1.388 1.00174.55 C ATOM 170 CE LYS A 20 -5.853 -2.099 -0.734 1.00331.74 C ATOM 171 NZ LYS A 20 -6.096 -0.757 -0.133 1.00567.58 N ATOM 0 H LYS A 20 -6.425 -5.731 -4.438 1.00 17.08 H new ATOM 0 HA LYS A 20 -7.382 -6.554 -2.573 1.00 16.67 H new ATOM 0 HB2 LYS A 20 -8.798 -3.875 -2.942 1.00 19.62 H new ATOM 0 HB3 LYS A 20 -8.949 -4.822 -1.475 1.00 19.62 H new ATOM 0 HG2 LYS A 20 -6.585 -4.658 -0.990 1.00143.10 H new ATOM 0 HG3 LYS A 20 -6.205 -4.122 -2.615 1.00143.10 H new ATOM 0 HD2 LYS A 20 -7.390 -1.988 -2.249 1.00174.55 H new ATOM 0 HD3 LYS A 20 -7.970 -2.531 -0.687 1.00174.55 H new ATOM 0 HE2 LYS A 20 -5.522 -2.798 0.034 1.00331.74 H new ATOM 0 HE3 LYS A 20 -5.055 -2.038 -1.475 1.00331.74 H new ATOM 0 HZ1 LYS A 20 -5.221 -0.412 0.311 1.00567.58 H new ATOM 0 HZ2 LYS A 20 -6.392 -0.092 -0.876 1.00567.58 H new ATOM 0 HZ3 LYS A 20 -6.844 -0.829 0.586 1.00567.58 H new ATOM 185 N VAL A 21 -9.369 -7.608 -4.211 1.00 19.45 N ATOM 186 CA VAL A 21 -10.575 -8.372 -4.509 1.00 24.59 C ATOM 187 C VAL A 21 -10.974 -9.238 -3.318 1.00 19.99 C ATOM 188 O VAL A 21 -11.865 -8.880 -2.550 1.00 24.37 O ATOM 189 CB VAL A 21 -10.348 -9.251 -5.741 1.00 30.00 C ATOM 190 CG1 VAL A 21 -11.676 -9.858 -6.193 1.00 66.44 C ATOM 191 CG2 VAL A 21 -9.774 -8.397 -6.874 1.00 43.89 C ATOM 0 H VAL A 21 -8.541 -7.904 -4.728 1.00 19.45 H new ATOM 0 HA VAL A 21 -11.384 -7.671 -4.713 1.00 24.59 H new ATOM 0 HB VAL A 21 -9.650 -10.050 -5.490 1.00 30.00 H new ATOM 0 HG11 VAL A 21 -11.510 -10.483 -7.070 1.00 66.44 H new ATOM 0 HG12 VAL A 21 -12.091 -10.465 -5.388 1.00 66.44 H new ATOM 0 HG13 VAL A 21 -12.375 -9.060 -6.443 1.00 66.44 H new ATOM 0 HG21 VAL A 21 -9.611 -9.021 -7.753 1.00 43.89 H new ATOM 0 HG22 VAL A 21 -10.475 -7.599 -7.120 1.00 43.89 H new ATOM 0 HG23 VAL A 21 -8.826 -7.962 -6.557 1.00 43.89 H new ATOM 201 N SER A 22 -10.306 -10.375 -3.175 1.00 16.14 N ATOM 202 CA SER A 22 -10.592 -11.295 -2.077 1.00 16.47 C ATOM 203 C SER A 22 -9.919 -12.644 -2.333 1.00 18.21 C ATOM 204 O SER A 22 -10.023 -13.203 -3.423 1.00 23.21 O ATOM 205 CB SER A 22 -12.111 -11.478 -1.924 1.00 21.73 C ATOM 206 OG SER A 22 -12.610 -10.502 -1.019 1.00124.63 O ATOM 0 H SER A 22 -9.564 -10.684 -3.803 1.00 16.14 H new ATOM 0 HA SER A 22 -10.195 -10.876 -1.152 1.00 16.47 H new ATOM 0 HB2 SER A 22 -12.601 -11.378 -2.892 1.00 21.73 H new ATOM 0 HB3 SER A 22 -12.334 -12.480 -1.557 1.00 21.73 H new ATOM 0 HG SER A 22 -12.245 -9.623 -1.252 1.00124.63 H new ATOM 212 N THR A 23 -9.226 -13.154 -1.323 1.00 19.08 N ATOM 213 CA THR A 23 -8.537 -14.431 -1.452 1.00 25.66 C ATOM 214 C THR A 23 -9.512 -15.540 -1.838 1.00 26.47 C ATOM 215 O THR A 23 -9.129 -16.513 -2.489 1.00 31.61 O ATOM 216 CB THR A 23 -7.853 -14.789 -0.130 1.00 36.65 C ATOM 217 OG1 THR A 23 -7.156 -13.654 0.363 1.00119.04 O ATOM 218 CG2 THR A 23 -6.869 -15.938 -0.357 1.00161.57 C ATOM 0 H THR A 23 -9.126 -12.707 -0.412 1.00 19.08 H new ATOM 0 HA THR A 23 -7.789 -14.337 -2.239 1.00 25.66 H new ATOM 0 HB THR A 23 -8.604 -15.097 0.597 1.00 36.65 H new ATOM 0 HG1 THR A 23 -6.719 -13.881 1.210 1.00119.04 H new ATOM 0 HG21 THR A 23 -6.383 -16.192 0.585 1.00161.57 H new ATOM 0 HG22 THR A 23 -7.406 -16.808 -0.734 1.00161.57 H new ATOM 0 HG23 THR A 23 -6.116 -15.634 -1.084 1.00161.57 H new ATOM 226 N ALA A 24 -10.772 -15.391 -1.438 1.00 24.81 N ATOM 227 CA ALA A 24 -11.789 -16.390 -1.754 1.00 27.66 C ATOM 228 C ALA A 24 -12.286 -16.235 -3.191 1.00 22.17 C ATOM 229 O ALA A 24 -12.506 -17.221 -3.891 1.00 24.62 O ATOM 230 CB ALA A 24 -12.969 -16.251 -0.791 1.00 33.36 C ATOM 0 H ALA A 24 -11.112 -14.595 -0.899 1.00 24.81 H new ATOM 0 HA ALA A 24 -11.338 -17.377 -1.648 1.00 27.66 H new ATOM 0 HB1 ALA A 24 -13.725 -16.999 -1.031 1.00 33.36 H new ATOM 0 HB2 ALA A 24 -12.623 -16.400 0.232 1.00 33.36 H new ATOM 0 HB3 ALA A 24 -13.401 -15.255 -0.886 1.00 33.36 H new ATOM 236 N THR A 25 -12.473 -14.990 -3.615 1.00 17.94 N ATOM 237 CA THR A 25 -12.965 -14.731 -4.964 1.00 18.01 C ATOM 238 C THR A 25 -12.032 -15.361 -5.990 1.00 21.93 C ATOM 239 O THR A 25 -12.422 -16.273 -6.720 1.00 27.44 O ATOM 240 CB THR A 25 -13.060 -13.221 -5.212 1.00 17.08 C ATOM 241 OG1 THR A 25 -11.873 -12.592 -4.755 1.00 16.68 O ATOM 242 CG2 THR A 25 -14.264 -12.650 -4.461 1.00 18.32 C ATOM 0 H THR A 25 -12.295 -14.156 -3.055 1.00 17.94 H new ATOM 0 HA THR A 25 -13.957 -15.171 -5.064 1.00 18.01 H new ATOM 0 HB THR A 25 -13.182 -13.037 -6.279 1.00 17.08 H new ATOM 0 HG1 THR A 25 -11.408 -13.186 -4.129 1.00 16.68 H new ATOM 0 HG21 THR A 25 -14.328 -11.577 -4.639 1.00 18.32 H new ATOM 0 HG22 THR A 25 -15.175 -13.132 -4.815 1.00 18.32 H new ATOM 0 HG23 THR A 25 -14.147 -12.834 -3.393 1.00 18.32 H new ATOM 250 N VAL A 26 -10.801 -14.870 -6.047 1.00 22.94 N ATOM 251 CA VAL A 26 -9.825 -15.392 -6.994 1.00 33.08 C ATOM 252 C VAL A 26 -9.672 -16.907 -6.848 1.00 37.41 C ATOM 253 O VAL A 26 -9.399 -17.609 -7.822 1.00 47.19 O ATOM 254 CB VAL A 26 -8.472 -14.697 -6.771 1.00 40.08 C ATOM 255 CG1 VAL A 26 -7.770 -15.278 -5.537 1.00159.62 C ATOM 256 CG2 VAL A 26 -7.583 -14.898 -8.002 1.00101.78 C ATOM 0 H VAL A 26 -10.456 -14.116 -5.453 1.00 22.94 H new ATOM 0 HA VAL A 26 -10.177 -15.188 -8.005 1.00 33.08 H new ATOM 0 HB VAL A 26 -8.647 -13.633 -6.611 1.00 40.08 H new ATOM 0 HG11 VAL A 26 -6.813 -14.776 -5.392 1.00159.62 H new ATOM 0 HG12 VAL A 26 -8.396 -15.127 -4.657 1.00159.62 H new ATOM 0 HG13 VAL A 26 -7.601 -16.345 -5.683 1.00159.62 H new ATOM 0 HG21 VAL A 26 -6.624 -14.405 -7.843 1.00101.78 H new ATOM 0 HG22 VAL A 26 -7.421 -15.964 -8.163 1.00101.78 H new ATOM 0 HG23 VAL A 26 -8.071 -14.469 -8.877 1.00101.78 H new ATOM 266 N SER A 27 -9.842 -17.402 -5.626 1.00 34.31 N ATOM 267 CA SER A 27 -9.712 -18.834 -5.367 1.00 42.85 C ATOM 268 C SER A 27 -10.914 -19.601 -5.910 1.00 44.20 C ATOM 269 O SER A 27 -10.771 -20.715 -6.415 1.00 52.91 O ATOM 270 CB SER A 27 -9.587 -19.082 -3.864 1.00 46.09 C ATOM 271 OG SER A 27 -9.499 -20.481 -3.626 1.00155.36 O ATOM 0 H SER A 27 -10.068 -16.840 -4.806 1.00 34.31 H new ATOM 0 HA SER A 27 -8.815 -19.189 -5.875 1.00 42.85 H new ATOM 0 HB2 SER A 27 -8.703 -18.578 -3.473 1.00 46.09 H new ATOM 0 HB3 SER A 27 -10.449 -18.666 -3.342 1.00 46.09 H new ATOM 0 HG SER A 27 -9.417 -20.645 -2.663 1.00155.36 H new ATOM 277 N ARG A 28 -12.096 -19.000 -5.811 1.00 39.61 N ATOM 278 CA ARG A 28 -13.313 -19.639 -6.305 1.00 45.43 C ATOM 279 C ARG A 28 -13.452 -19.425 -7.806 1.00 47.78 C ATOM 280 O ARG A 28 -14.183 -20.145 -8.483 1.00 53.37 O ATOM 281 CB ARG A 28 -14.536 -19.058 -5.591 1.00 49.69 C ATOM 282 CG ARG A 28 -14.578 -19.575 -4.153 1.00 58.30 C ATOM 283 CD ARG A 28 -15.854 -19.082 -3.469 1.00160.54 C ATOM 284 NE ARG A 28 -15.996 -19.707 -2.158 1.00301.26 N ATOM 285 CZ ARG A 28 -17.186 -19.835 -1.580 1.00443.89 C ATOM 286 NH1 ARG A 28 -18.257 -19.403 -2.188 1.00523.07 N ATOM 287 NH2 ARG A 28 -17.284 -20.393 -0.404 1.00775.50 N ATOM 0 H ARG A 28 -12.238 -18.079 -5.397 1.00 39.61 H new ATOM 0 HA ARG A 28 -13.249 -20.708 -6.103 1.00 45.43 H new ATOM 0 HB2 ARG A 28 -14.491 -17.969 -5.596 1.00 49.69 H new ATOM 0 HB3 ARG A 28 -15.447 -19.342 -6.118 1.00 49.69 H new ATOM 0 HG2 ARG A 28 -14.547 -20.665 -4.146 1.00 58.30 H new ATOM 0 HG3 ARG A 28 -13.702 -19.228 -3.605 1.00 58.30 H new ATOM 0 HD2 ARG A 28 -15.822 -17.998 -3.362 1.00160.54 H new ATOM 0 HD3 ARG A 28 -16.721 -19.316 -4.087 1.00160.54 H new ATOM 0 HE ARG A 28 -15.166 -20.052 -1.676 1.00301.26 H new ATOM 0 HH11 ARG A 28 -18.181 -18.967 -3.107 1.00523.07 H new ATOM 0 HH12 ARG A 28 -19.170 -19.501 -1.744 1.00523.07 H new ATOM 0 HH21 ARG A 28 -16.447 -20.731 0.072 1.00775.50 H new ATOM 0 HH22 ARG A 28 -18.197 -20.491 0.039 1.00775.50 H new ATOM 301 N ALA A 29 -12.745 -18.425 -8.315 1.00 49.98 N ATOM 302 CA ALA A 29 -12.789 -18.108 -9.741 1.00 64.33 C ATOM 303 C ALA A 29 -12.456 -19.333 -10.588 1.00 68.34 C ATOM 304 O ALA A 29 -12.780 -19.381 -11.775 1.00 85.13 O ATOM 305 CB ALA A 29 -11.799 -16.985 -10.060 1.00 83.45 C ATOM 0 H ALA A 29 -12.135 -17.819 -7.766 1.00 49.98 H new ATOM 0 HA ALA A 29 -13.802 -17.784 -9.981 1.00 64.33 H new ATOM 0 HB1 ALA A 29 -11.839 -16.756 -11.125 1.00 83.45 H new ATOM 0 HB2 ALA A 29 -12.061 -16.095 -9.487 1.00 83.45 H new ATOM 0 HB3 ALA A 29 -10.791 -17.303 -9.795 1.00 83.45 H new ATOM 311 N LEU A 30 -11.805 -20.320 -9.978 1.00 83.85 N ATOM 312 CA LEU A 30 -11.431 -21.539 -10.694 1.00108.77 C ATOM 313 C LEU A 30 -12.555 -22.570 -10.636 1.00 85.03 C ATOM 314 O LEU A 30 -12.506 -23.593 -11.320 1.00104.04 O ATOM 315 CB LEU A 30 -10.160 -22.133 -10.077 1.00145.94 C ATOM 316 CG LEU A 30 -9.158 -21.010 -9.786 1.00284.78 C ATOM 317 CD1 LEU A 30 -7.849 -21.602 -9.247 1.00569.51 C ATOM 318 CD2 LEU A 30 -8.872 -20.231 -11.076 1.00387.63 C ATOM 0 H LEU A 30 -11.527 -20.302 -8.997 1.00 83.85 H new ATOM 0 HA LEU A 30 -11.248 -21.282 -11.737 1.00108.77 H new ATOM 0 HB2 LEU A 30 -10.404 -22.664 -9.157 1.00145.94 H new ATOM 0 HB3 LEU A 30 -9.719 -22.861 -10.758 1.00145.94 H new ATOM 0 HG LEU A 30 -9.582 -20.339 -9.039 1.00284.78 H new ATOM 0 HD11 LEU A 30 -7.143 -20.797 -9.043 1.00569.51 H new ATOM 0 HD12 LEU A 30 -8.050 -22.151 -8.327 1.00569.51 H new ATOM 0 HD13 LEU A 30 -7.424 -22.279 -9.988 1.00569.51 H new ATOM 0 HD21 LEU A 30 -8.160 -19.433 -10.869 1.00387.63 H new ATOM 0 HD22 LEU A 30 -8.454 -20.905 -11.823 1.00387.63 H new ATOM 0 HD23 LEU A 30 -9.799 -19.801 -11.454 1.00387.63 H new ATOM 330 N MET A 31 -13.568 -22.299 -9.812 1.00 60.86 N ATOM 331 CA MET A 31 -14.708 -23.212 -9.660 1.00 56.74 C ATOM 332 C MET A 31 -15.998 -22.551 -10.141 1.00 45.82 C ATOM 333 O MET A 31 -16.850 -23.200 -10.747 1.00 49.98 O ATOM 334 CB MET A 31 -14.862 -23.607 -8.190 1.00 66.27 C ATOM 335 CG MET A 31 -13.567 -24.255 -7.692 1.00131.92 C ATOM 336 SD MET A 31 -13.444 -25.939 -8.344 1.00306.42 S ATOM 337 CE MET A 31 -12.515 -26.649 -6.964 1.00274.02 C ATOM 0 H MET A 31 -13.625 -21.457 -9.239 1.00 60.86 H new ATOM 0 HA MET A 31 -14.520 -24.099 -10.264 1.00 56.74 H new ATOM 0 HB2 MET A 31 -15.094 -22.728 -7.589 1.00 66.27 H new ATOM 0 HB3 MET A 31 -15.695 -24.301 -8.075 1.00 66.27 H new ATOM 0 HG2 MET A 31 -12.707 -23.666 -8.012 1.00131.92 H new ATOM 0 HG3 MET A 31 -13.553 -24.274 -6.602 1.00131.92 H new ATOM 0 HE1 MET A 31 -12.324 -27.704 -7.158 1.00274.02 H new ATOM 0 HE2 MET A 31 -11.567 -26.123 -6.855 1.00274.02 H new ATOM 0 HE3 MET A 31 -13.093 -26.548 -6.046 1.00274.02 H new ATOM 347 N ASN A 32 -16.137 -21.259 -9.859 1.00 43.54 N ATOM 348 CA ASN A 32 -17.330 -20.517 -10.258 1.00 51.95 C ATOM 349 C ASN A 32 -17.019 -19.023 -10.369 1.00 63.04 C ATOM 350 O ASN A 32 -17.201 -18.279 -9.404 1.00 83.23 O ATOM 351 CB ASN A 32 -18.433 -20.725 -9.218 1.00 58.97 C ATOM 352 CG ASN A 32 -18.981 -22.144 -9.316 1.00146.85 C ATOM 353 OD1 ASN A 32 -18.459 -23.058 -8.677 1.00364.50 O ATOM 354 ND2 ASN A 32 -20.009 -22.386 -10.082 1.00291.56 N ATOM 0 H ASN A 32 -15.442 -20.705 -9.358 1.00 43.54 H new ATOM 0 HA ASN A 32 -17.660 -20.884 -11.230 1.00 51.95 H new ATOM 0 HB2 ASN A 32 -18.039 -20.547 -8.217 1.00 58.97 H new ATOM 0 HB3 ASN A 32 -19.235 -20.005 -9.378 1.00 58.97 H new ATOM 0 HD21 ASN A 32 -20.381 -23.333 -10.152 1.00291.56 H new ATOM 0 HD22 ASN A 32 -20.441 -21.628 -10.611 1.00291.56 H new ATOM 361 N PRO A 33 -16.553 -18.561 -11.508 1.00 84.45 N ATOM 362 CA PRO A 33 -16.216 -17.123 -11.702 1.00122.16 C ATOM 363 C PRO A 33 -17.454 -16.278 -11.998 1.00117.88 C ATOM 364 O PRO A 33 -17.665 -15.839 -13.129 1.00158.15 O ATOM 365 CB PRO A 33 -15.250 -17.150 -12.891 1.00203.00 C ATOM 366 CG PRO A 33 -15.685 -18.327 -13.712 1.00190.32 C ATOM 367 CD PRO A 33 -16.294 -19.346 -12.733 1.00119.38 C ATOM 0 HA PRO A 33 -15.785 -16.667 -10.811 1.00122.16 H new ATOM 0 HB2 PRO A 33 -15.304 -16.225 -13.466 1.00203.00 H new ATOM 0 HB3 PRO A 33 -14.217 -17.259 -12.559 1.00203.00 H new ATOM 0 HG2 PRO A 33 -16.416 -18.027 -14.463 1.00190.32 H new ATOM 0 HG3 PRO A 33 -14.839 -18.761 -14.246 1.00190.32 H new ATOM 0 HD2 PRO A 33 -17.212 -19.780 -13.130 1.00119.38 H new ATOM 0 HD3 PRO A 33 -15.609 -20.171 -12.540 1.00119.38 H new ATOM 375 N ASP A 34 -18.266 -16.055 -10.969 1.00181.34 N ATOM 376 CA ASP A 34 -19.483 -15.259 -11.116 1.00219.55 C ATOM 377 C ASP A 34 -19.884 -14.647 -9.777 1.00195.30 C ATOM 378 O ASP A 34 -21.058 -14.362 -9.540 1.00263.36 O ATOM 379 CB ASP A 34 -20.621 -16.137 -11.640 1.00354.03 C ATOM 380 CG ASP A 34 -21.778 -15.263 -12.110 1.00625.21 C ATOM 381 OD1 ASP A 34 -21.669 -14.697 -13.186 1.00760.45 O ATOM 382 OD2 ASP A 34 -22.758 -15.172 -11.389 1.00999.99 O ATOM 0 H ASP A 34 -18.105 -16.412 -10.027 1.00181.34 H new ATOM 0 HA ASP A 34 -19.288 -14.456 -11.827 1.00219.55 H new ATOM 0 HB2 ASP A 34 -20.264 -16.756 -12.463 1.00354.03 H new ATOM 0 HB3 ASP A 34 -20.960 -16.814 -10.856 1.00354.03 H new ATOM 387 N LYS A 35 -18.897 -14.447 -8.904 1.00161.13 N ATOM 388 CA LYS A 35 -19.140 -13.866 -7.579 1.00172.65 C ATOM 389 C LYS A 35 -18.513 -12.480 -7.491 1.00102.77 C ATOM 390 O LYS A 35 -18.886 -11.671 -6.641 1.00130.37 O ATOM 391 CB LYS A 35 -18.532 -14.766 -6.496 1.00235.86 C ATOM 392 CG LYS A 35 -19.113 -16.191 -6.593 1.00465.43 C ATOM 393 CD LYS A 35 -20.440 -16.291 -5.818 1.00546.35 C ATOM 394 CE LYS A 35 -20.203 -16.143 -4.302 1.00953.94 C ATOM 395 NZ LYS A 35 -21.184 -16.992 -3.569 1.00999.99 N ATOM 0 H LYS A 35 -17.921 -14.678 -9.088 1.00161.13 H new ATOM 0 HA LYS A 35 -20.216 -13.785 -7.425 1.00172.65 H new ATOM 0 HB2 LYS A 35 -17.448 -14.800 -6.608 1.00235.86 H new ATOM 0 HB3 LYS A 35 -18.737 -14.349 -5.510 1.00235.86 H new ATOM 0 HG2 LYS A 35 -19.276 -16.452 -7.639 1.00465.43 H new ATOM 0 HG3 LYS A 35 -18.397 -16.909 -6.193 1.00465.43 H new ATOM 0 HD2 LYS A 35 -21.125 -15.516 -6.161 1.00546.35 H new ATOM 0 HD3 LYS A 35 -20.915 -17.250 -6.024 1.00546.35 H new ATOM 0 HE2 LYS A 35 -19.185 -16.441 -4.050 1.00953.94 H new ATOM 0 HE3 LYS A 35 -20.312 -15.100 -4.005 1.00953.94 H new ATOM 0 HZ1 LYS A 35 -21.029 -16.896 -2.545 1.00999.99 H new ATOM 0 HZ2 LYS A 35 -22.150 -16.687 -3.803 1.00999.99 H new ATOM 0 HZ3 LYS A 35 -21.058 -17.986 -3.847 1.00999.99 H new ATOM 409 N VAL A 36 -17.559 -12.214 -8.376 1.00 56.95 N ATOM 410 CA VAL A 36 -16.885 -10.926 -8.395 1.00 28.13 C ATOM 411 C VAL A 36 -17.861 -9.820 -8.783 1.00 24.97 C ATOM 412 O VAL A 36 -18.740 -10.019 -9.622 1.00 32.00 O ATOM 413 CB VAL A 36 -15.727 -10.963 -9.394 1.00 29.81 C ATOM 414 CG1 VAL A 36 -14.842 -9.731 -9.199 1.00108.25 C ATOM 415 CG2 VAL A 36 -14.897 -12.227 -9.164 1.00152.70 C ATOM 0 H VAL A 36 -17.237 -12.872 -9.086 1.00 56.95 H new ATOM 0 HA VAL A 36 -16.498 -10.720 -7.397 1.00 28.13 H new ATOM 0 HB VAL A 36 -16.124 -10.967 -10.409 1.00 29.81 H new ATOM 0 HG11 VAL A 36 -14.017 -9.759 -9.911 1.00108.25 H new ATOM 0 HG12 VAL A 36 -15.432 -8.829 -9.362 1.00108.25 H new ATOM 0 HG13 VAL A 36 -14.445 -9.726 -8.184 1.00108.25 H new ATOM 0 HG21 VAL A 36 -14.071 -12.255 -9.875 1.00152.70 H new ATOM 0 HG22 VAL A 36 -14.501 -12.222 -8.148 1.00152.70 H new ATOM 0 HG23 VAL A 36 -15.526 -13.106 -9.304 1.00152.70 H new ATOM 425 N SER A 37 -17.700 -8.656 -8.166 1.00 22.50 N ATOM 426 CA SER A 37 -18.571 -7.523 -8.456 1.00 25.83 C ATOM 427 C SER A 37 -18.450 -7.124 -9.922 1.00 18.57 C ATOM 428 O SER A 37 -17.380 -7.233 -10.515 1.00 17.46 O ATOM 429 CB SER A 37 -18.217 -6.331 -7.562 1.00 37.03 C ATOM 430 OG SER A 37 -19.310 -5.423 -7.539 1.00183.10 O ATOM 0 H SER A 37 -16.980 -8.472 -7.467 1.00 22.50 H new ATOM 0 HA SER A 37 -19.600 -7.821 -8.253 1.00 25.83 H new ATOM 0 HB2 SER A 37 -17.992 -6.673 -6.552 1.00 37.03 H new ATOM 0 HB3 SER A 37 -17.323 -5.833 -7.937 1.00 37.03 H new ATOM 0 HG SER A 37 -19.089 -4.659 -6.966 1.00183.10 H new ATOM 436 N GLN A 38 -19.557 -6.679 -10.500 1.00 17.32 N ATOM 437 CA GLN A 38 -19.571 -6.284 -11.905 1.00 16.81 C ATOM 438 C GLN A 38 -18.392 -5.369 -12.227 1.00 15.43 C ATOM 439 O GLN A 38 -17.648 -5.618 -13.174 1.00 14.22 O ATOM 440 CB GLN A 38 -20.889 -5.567 -12.238 1.00 22.03 C ATOM 441 CG GLN A 38 -22.021 -6.592 -12.391 1.00187.52 C ATOM 442 CD GLN A 38 -23.374 -5.894 -12.297 1.00339.80 C ATOM 443 OE1 GLN A 38 -24.288 -6.392 -11.640 1.00544.62 O ATOM 444 NE2 GLN A 38 -23.558 -4.761 -12.921 1.00606.51 N ATOM 0 H GLN A 38 -20.453 -6.582 -10.023 1.00 17.32 H new ATOM 0 HA GLN A 38 -19.485 -7.186 -12.512 1.00 16.81 H new ATOM 0 HB2 GLN A 38 -21.135 -4.856 -11.449 1.00 22.03 H new ATOM 0 HB3 GLN A 38 -20.779 -4.995 -13.159 1.00 22.03 H new ATOM 0 HG2 GLN A 38 -21.932 -7.103 -13.349 1.00187.52 H new ATOM 0 HG3 GLN A 38 -21.941 -7.353 -11.615 1.00187.52 H new ATOM 0 HE21 GLN A 38 -22.800 -4.349 -13.465 1.00606.51 H new ATOM 0 HE22 GLN A 38 -24.460 -4.288 -12.864 1.00606.51 H new ATOM 453 N ALA A 39 -18.230 -4.307 -11.448 1.00 21.45 N ATOM 454 CA ALA A 39 -17.136 -3.377 -11.694 1.00 25.44 C ATOM 455 C ALA A 39 -15.796 -4.088 -11.544 1.00 19.77 C ATOM 456 O ALA A 39 -14.948 -4.029 -12.434 1.00 17.59 O ATOM 457 CB ALA A 39 -17.208 -2.201 -10.712 1.00 41.50 C ATOM 0 H ALA A 39 -18.828 -4.071 -10.656 1.00 21.45 H new ATOM 0 HA ALA A 39 -17.227 -2.998 -12.712 1.00 25.44 H new ATOM 0 HB1 ALA A 39 -16.385 -1.514 -10.907 1.00 41.50 H new ATOM 0 HB2 ALA A 39 -18.156 -1.678 -10.840 1.00 41.50 H new ATOM 0 HB3 ALA A 39 -17.135 -2.575 -9.691 1.00 41.50 H new ATOM 463 N THR A 40 -15.608 -4.749 -10.408 1.00 22.78 N ATOM 464 CA THR A 40 -14.361 -5.459 -10.145 1.00 26.41 C ATOM 465 C THR A 40 -14.179 -6.621 -11.121 1.00 18.66 C ATOM 466 O THR A 40 -13.062 -7.082 -11.350 1.00 22.30 O ATOM 467 CB THR A 40 -14.362 -5.989 -8.710 1.00 41.69 C ATOM 468 OG1 THR A 40 -14.410 -4.896 -7.805 1.00 54.71 O ATOM 469 CG2 THR A 40 -13.094 -6.805 -8.460 1.00 57.18 C ATOM 0 H THR A 40 -16.297 -4.809 -9.659 1.00 22.78 H new ATOM 0 HA THR A 40 -13.534 -4.762 -10.279 1.00 26.41 H new ATOM 0 HB THR A 40 -15.233 -6.626 -8.560 1.00 41.69 H new ATOM 0 HG1 THR A 40 -14.412 -5.233 -6.885 1.00 54.71 H new ATOM 0 HG21 THR A 40 -13.099 -7.181 -7.437 1.00 57.18 H new ATOM 0 HG22 THR A 40 -13.059 -7.644 -9.154 1.00 57.18 H new ATOM 0 HG23 THR A 40 -12.219 -6.173 -8.610 1.00 57.18 H new ATOM 477 N ARG A 41 -15.286 -7.088 -11.690 1.00 13.70 N ATOM 478 CA ARG A 41 -15.241 -8.197 -12.638 1.00 15.14 C ATOM 479 C ARG A 41 -14.616 -7.758 -13.957 1.00 12.84 C ATOM 480 O ARG A 41 -13.828 -8.492 -14.554 1.00 18.40 O ATOM 481 CB ARG A 41 -16.654 -8.731 -12.893 1.00 17.97 C ATOM 482 CG ARG A 41 -16.594 -9.858 -13.928 1.00 31.30 C ATOM 483 CD ARG A 41 -17.938 -10.588 -13.976 1.00173.73 C ATOM 484 NE ARG A 41 -18.036 -11.381 -15.195 1.00315.95 N ATOM 485 CZ ARG A 41 -19.085 -12.165 -15.423 1.00508.02 C ATOM 486 NH1 ARG A 41 -20.048 -12.237 -14.546 1.00597.01 N ATOM 487 NH2 ARG A 41 -19.152 -12.862 -16.524 1.00885.64 N ATOM 0 H ARG A 41 -16.220 -6.719 -11.513 1.00 13.70 H new ATOM 0 HA ARG A 41 -14.627 -8.987 -12.206 1.00 15.14 H new ATOM 0 HB2 ARG A 41 -17.089 -9.099 -11.964 1.00 17.97 H new ATOM 0 HB3 ARG A 41 -17.299 -7.928 -13.251 1.00 17.97 H new ATOM 0 HG2 ARG A 41 -16.356 -9.450 -14.910 1.00 31.30 H new ATOM 0 HG3 ARG A 41 -15.798 -10.558 -13.672 1.00 31.30 H new ATOM 0 HD2 ARG A 41 -18.041 -11.234 -13.104 1.00173.73 H new ATOM 0 HD3 ARG A 41 -18.754 -9.866 -13.936 1.00173.73 H new ATOM 0 HE ARG A 41 -17.287 -11.334 -15.885 1.00315.95 H new ATOM 0 HH11 ARG A 41 -19.996 -11.692 -13.686 1.00597.01 H new ATOM 0 HH12 ARG A 41 -20.853 -12.838 -14.721 1.00597.01 H new ATOM 0 HH21 ARG A 41 -18.399 -12.805 -17.210 1.00885.64 H new ATOM 0 HH22 ARG A 41 -19.957 -13.463 -16.699 1.00885.64 H new ATOM 501 N ASN A 42 -14.974 -6.561 -14.412 1.00 9.18 N ATOM 502 CA ASN A 42 -14.439 -6.046 -15.667 1.00 11.35 C ATOM 503 C ASN A 42 -12.949 -5.749 -15.538 1.00 11.52 C ATOM 504 O ASN A 42 -12.193 -5.880 -16.500 1.00 15.56 O ATOM 505 CB ASN A 42 -15.183 -4.773 -16.076 1.00 12.89 C ATOM 506 CG ASN A 42 -14.739 -4.334 -17.467 1.00123.62 C ATOM 507 OD1 ASN A 42 -14.510 -5.171 -18.339 1.00269.93 O ATOM 508 ND2 ASN A 42 -14.601 -3.062 -17.726 1.00378.75 N ATOM 0 H ASN A 42 -15.625 -5.936 -13.937 1.00 9.18 H new ATOM 0 HA ASN A 42 -14.579 -6.808 -16.434 1.00 11.35 H new ATOM 0 HB2 ASN A 42 -16.258 -4.952 -16.068 1.00 12.89 H new ATOM 0 HB3 ASN A 42 -14.986 -3.979 -15.355 1.00 12.89 H new ATOM 0 HD21 ASN A 42 -14.303 -2.760 -18.653 1.00378.75 H new ATOM 0 HD22 ASN A 42 -14.792 -2.370 -17.001 1.00378.75 H new ATOM 515 N ARG A 43 -12.534 -5.353 -14.341 1.00 9.19 N ATOM 516 CA ARG A 43 -11.131 -5.045 -14.092 1.00 10.57 C ATOM 517 C ARG A 43 -10.302 -6.322 -14.136 1.00 12.67 C ATOM 518 O ARG A 43 -9.244 -6.367 -14.763 1.00 15.66 O ATOM 519 CB ARG A 43 -10.975 -4.378 -12.724 1.00 10.34 C ATOM 520 CG ARG A 43 -11.508 -2.945 -12.791 1.00100.87 C ATOM 521 CD ARG A 43 -11.471 -2.320 -11.395 1.00162.86 C ATOM 522 NE ARG A 43 -10.139 -2.458 -10.816 1.00166.45 N ATOM 523 CZ ARG A 43 -9.744 -1.686 -9.809 1.00217.19 C ATOM 524 NH1 ARG A 43 -10.551 -0.784 -9.323 1.00252.47 N ATOM 525 NH2 ARG A 43 -8.548 -1.830 -9.306 1.00499.14 N ATOM 0 H ARG A 43 -13.144 -5.238 -13.532 1.00 9.19 H new ATOM 0 HA ARG A 43 -10.779 -4.362 -14.865 1.00 10.57 H new ATOM 0 HB2 ARG A 43 -11.518 -4.944 -11.967 1.00 10.34 H new ATOM 0 HB3 ARG A 43 -9.926 -4.374 -12.427 1.00 10.34 H new ATOM 0 HG2 ARG A 43 -10.906 -2.354 -13.482 1.00100.87 H new ATOM 0 HG3 ARG A 43 -12.528 -2.943 -13.175 1.00100.87 H new ATOM 0 HD2 ARG A 43 -11.743 -1.266 -11.453 1.00162.86 H new ATOM 0 HD3 ARG A 43 -12.207 -2.804 -10.752 1.00162.86 H new ATOM 0 HE ARG A 43 -9.500 -3.159 -11.191 1.00166.45 H new ATOM 0 HH11 ARG A 43 -11.486 -0.671 -9.716 1.00252.47 H new ATOM 0 HH12 ARG A 43 -10.248 -0.192 -8.550 1.00252.47 H new ATOM 0 HH21 ARG A 43 -7.916 -2.535 -9.686 1.00499.14 H new ATOM 0 HH22 ARG A 43 -8.245 -1.237 -8.533 1.00499.14 H new ATOM 539 N VAL A 44 -10.796 -7.358 -13.470 1.00 13.64 N ATOM 540 CA VAL A 44 -10.101 -8.637 -13.441 1.00 18.61 C ATOM 541 C VAL A 44 -9.918 -9.171 -14.860 1.00 21.40 C ATOM 542 O VAL A 44 -8.816 -9.553 -15.253 1.00 23.42 O ATOM 543 CB VAL A 44 -10.901 -9.639 -12.597 1.00 23.26 C ATOM 544 CG1 VAL A 44 -10.324 -11.049 -12.759 1.00164.42 C ATOM 545 CG2 VAL A 44 -10.827 -9.231 -11.123 1.00 96.01 C ATOM 0 H VAL A 44 -11.671 -7.338 -12.946 1.00 13.64 H new ATOM 0 HA VAL A 44 -9.117 -8.498 -12.994 1.00 18.61 H new ATOM 0 HB VAL A 44 -11.938 -9.638 -12.933 1.00 23.26 H new ATOM 0 HG11 VAL A 44 -10.901 -11.750 -12.155 1.00164.42 H new ATOM 0 HG12 VAL A 44 -10.376 -11.345 -13.807 1.00164.42 H new ATOM 0 HG13 VAL A 44 -9.285 -11.057 -12.430 1.00164.42 H new ATOM 0 HG21 VAL A 44 -11.394 -9.940 -10.520 1.00 96.01 H new ATOM 0 HG22 VAL A 44 -9.787 -9.229 -10.798 1.00 96.01 H new ATOM 0 HG23 VAL A 44 -11.248 -8.233 -11.000 1.00 96.01 H new ATOM 555 N GLU A 45 -11.009 -9.206 -15.621 1.00 23.58 N ATOM 556 CA GLU A 45 -10.956 -9.709 -16.990 1.00 29.54 C ATOM 557 C GLU A 45 -9.827 -9.040 -17.771 1.00 29.40 C ATOM 558 O GLU A 45 -9.012 -9.717 -18.396 1.00 32.63 O ATOM 559 CB GLU A 45 -12.289 -9.454 -17.703 1.00 33.25 C ATOM 560 CG GLU A 45 -12.189 -9.918 -19.160 1.00 96.36 C ATOM 561 CD GLU A 45 -13.578 -9.963 -19.787 1.00180.15 C ATOM 562 OE1 GLU A 45 -14.312 -10.889 -19.488 1.00357.45 O ATOM 563 OE2 GLU A 45 -13.887 -9.069 -20.559 1.00352.53 O ATOM 0 H GLU A 45 -11.932 -8.895 -15.317 1.00 23.58 H new ATOM 0 HA GLU A 45 -10.768 -10.782 -16.947 1.00 29.54 H new ATOM 0 HB2 GLU A 45 -13.093 -9.987 -17.195 1.00 33.25 H new ATOM 0 HB3 GLU A 45 -12.537 -8.393 -17.665 1.00 33.25 H new ATOM 0 HG2 GLU A 45 -11.548 -9.240 -19.723 1.00 96.36 H new ATOM 0 HG3 GLU A 45 -11.728 -10.905 -19.206 1.00 96.36 H new ATOM 570 N LYS A 46 -9.780 -7.712 -17.730 1.00 27.36 N ATOM 571 CA LYS A 46 -8.736 -6.976 -18.440 1.00 29.01 C ATOM 572 C LYS A 46 -7.381 -7.185 -17.768 1.00 31.80 C ATOM 573 O LYS A 46 -6.348 -7.245 -18.437 1.00 34.95 O ATOM 574 CB LYS A 46 -9.074 -5.483 -18.467 1.00 29.41 C ATOM 575 CG LYS A 46 -8.128 -4.757 -19.431 1.00134.33 C ATOM 576 CD LYS A 46 -8.308 -3.245 -19.278 1.00205.18 C ATOM 577 CE LYS A 46 -7.645 -2.529 -20.456 1.00487.07 C ATOM 578 NZ LYS A 46 -7.510 -1.078 -20.144 1.00678.15 N ATOM 0 H LYS A 46 -10.443 -7.128 -17.220 1.00 27.36 H new ATOM 0 HA LYS A 46 -8.682 -7.352 -19.462 1.00 29.01 H new ATOM 0 HB2 LYS A 46 -10.108 -5.340 -18.780 1.00 29.41 H new ATOM 0 HB3 LYS A 46 -8.983 -5.061 -17.466 1.00 29.41 H new ATOM 0 HG2 LYS A 46 -7.095 -5.034 -19.222 1.00134.33 H new ATOM 0 HG3 LYS A 46 -8.337 -5.057 -20.458 1.00134.33 H new ATOM 0 HD2 LYS A 46 -9.369 -2.997 -19.238 1.00205.18 H new ATOM 0 HD3 LYS A 46 -7.867 -2.909 -18.340 1.00205.18 H new ATOM 0 HE2 LYS A 46 -6.664 -2.962 -20.653 1.00487.07 H new ATOM 0 HE3 LYS A 46 -8.240 -2.664 -21.359 1.00487.07 H new ATOM 0 HZ1 LYS A 46 -7.059 -0.591 -20.945 1.00678.15 H new ATOM 0 HZ2 LYS A 46 -8.452 -0.670 -19.976 1.00678.15 H new ATOM 0 HZ3 LYS A 46 -6.925 -0.959 -19.293 1.00678.15 H new ATOM 592 N ALA A 47 -7.393 -7.297 -16.444 1.00 32.05 N ATOM 593 CA ALA A 47 -6.163 -7.501 -15.688 1.00 36.75 C ATOM 594 C ALA A 47 -5.627 -8.912 -15.909 1.00 32.45 C ATOM 595 O ALA A 47 -4.439 -9.170 -15.717 1.00 33.66 O ATOM 596 CB ALA A 47 -6.417 -7.277 -14.196 1.00 54.05 C ATOM 0 H ALA A 47 -8.238 -7.250 -15.874 1.00 32.05 H new ATOM 0 HA ALA A 47 -5.422 -6.782 -16.039 1.00 36.75 H new ATOM 0 HB1 ALA A 47 -5.491 -7.432 -13.642 1.00 54.05 H new ATOM 0 HB2 ALA A 47 -6.769 -6.258 -14.036 1.00 54.05 H new ATOM 0 HB3 ALA A 47 -7.172 -7.981 -13.846 1.00 54.05 H new ATOM 602 N ALA A 48 -6.510 -9.819 -16.316 1.00 30.88 N ATOM 603 CA ALA A 48 -6.112 -11.201 -16.563 1.00 33.87 C ATOM 604 C ALA A 48 -5.085 -11.269 -17.689 1.00 25.25 C ATOM 605 O ALA A 48 -4.069 -11.953 -17.578 1.00 28.53 O ATOM 606 CB ALA A 48 -7.336 -12.038 -16.935 1.00 40.59 C ATOM 0 H ALA A 48 -7.498 -9.625 -16.481 1.00 30.88 H new ATOM 0 HA ALA A 48 -5.663 -11.599 -15.653 1.00 33.87 H new ATOM 0 HB1 ALA A 48 -7.030 -13.068 -17.118 1.00 40.59 H new ATOM 0 HB2 ALA A 48 -8.056 -12.013 -16.117 1.00 40.59 H new ATOM 0 HB3 ALA A 48 -7.795 -11.631 -17.836 1.00 40.59 H new ATOM 612 N ARG A 49 -5.360 -10.557 -18.777 1.00 18.60 N ATOM 613 CA ARG A 49 -4.449 -10.548 -19.919 1.00 16.62 C ATOM 614 C ARG A 49 -3.225 -9.677 -19.633 1.00 16.36 C ATOM 615 O ARG A 49 -2.122 -9.974 -20.088 1.00 19.46 O ATOM 616 CB ARG A 49 -5.176 -10.023 -21.160 1.00 16.54 C ATOM 617 CG ARG A 49 -4.256 -10.136 -22.382 1.00104.01 C ATOM 618 CD ARG A 49 -5.021 -9.722 -23.642 1.00144.35 C ATOM 619 NE ARG A 49 -5.152 -8.271 -23.700 1.00391.14 N ATOM 620 CZ ARG A 49 -5.546 -7.661 -24.813 1.00748.00 C ATOM 621 NH1 ARG A 49 -5.824 -8.363 -25.878 1.00784.92 N ATOM 622 NH2 ARG A 49 -5.653 -6.361 -24.842 1.00999.99 N ATOM 0 H ARG A 49 -6.196 -9.984 -18.893 1.00 18.60 H new ATOM 0 HA ARG A 49 -4.113 -11.569 -20.097 1.00 16.62 H new ATOM 0 HB2 ARG A 49 -6.090 -10.593 -21.327 1.00 16.54 H new ATOM 0 HB3 ARG A 49 -5.471 -8.985 -21.009 1.00 16.54 H new ATOM 0 HG2 ARG A 49 -3.381 -9.500 -22.251 1.00104.01 H new ATOM 0 HG3 ARG A 49 -3.894 -11.159 -22.484 1.00104.01 H new ATOM 0 HD2 ARG A 49 -4.498 -10.083 -24.528 1.00144.35 H new ATOM 0 HD3 ARG A 49 -6.008 -10.184 -23.644 1.00144.35 H new ATOM 0 HE ARG A 49 -4.938 -7.715 -22.872 1.00391.14 H new ATOM 0 HH11 ARG A 49 -5.739 -9.379 -25.856 1.00784.92 H new ATOM 0 HH12 ARG A 49 -6.126 -7.895 -26.732 1.00784.92 H new ATOM 0 HH21 ARG A 49 -5.434 -5.813 -24.010 1.00999.99 H new ATOM 0 HH22 ARG A 49 -5.955 -5.893 -25.696 1.00999.99 H new ATOM 636 N GLU A 50 -3.431 -8.595 -18.884 1.00 18.78 N ATOM 637 CA GLU A 50 -2.343 -7.682 -18.553 1.00 25.58 C ATOM 638 C GLU A 50 -1.229 -8.398 -17.794 1.00 29.61 C ATOM 639 O GLU A 50 -0.049 -8.224 -18.100 1.00 40.30 O ATOM 640 CB GLU A 50 -2.877 -6.526 -17.702 1.00 38.78 C ATOM 641 CG GLU A 50 -1.847 -5.395 -17.677 1.00125.91 C ATOM 642 CD GLU A 50 -2.282 -4.314 -16.693 1.00203.76 C ATOM 643 OE1 GLU A 50 -3.385 -3.815 -16.840 1.00363.69 O ATOM 644 OE2 GLU A 50 -1.505 -4.001 -15.806 1.00396.77 O ATOM 0 H GLU A 50 -4.337 -8.332 -18.497 1.00 18.78 H new ATOM 0 HA GLU A 50 -1.931 -7.298 -19.486 1.00 25.58 H new ATOM 0 HB2 GLU A 50 -3.820 -6.164 -18.111 1.00 38.78 H new ATOM 0 HB3 GLU A 50 -3.080 -6.870 -16.688 1.00 38.78 H new ATOM 0 HG2 GLU A 50 -0.871 -5.787 -17.391 1.00125.91 H new ATOM 0 HG3 GLU A 50 -1.739 -4.968 -18.674 1.00125.91 H new ATOM 651 N VAL A 51 -1.605 -9.198 -16.800 1.00 28.28 N ATOM 652 CA VAL A 51 -0.616 -9.924 -16.008 1.00 36.95 C ATOM 653 C VAL A 51 -0.058 -11.108 -16.794 1.00 39.23 C ATOM 654 O VAL A 51 0.991 -11.654 -16.451 1.00 60.93 O ATOM 655 CB VAL A 51 -1.241 -10.408 -14.697 1.00 37.28 C ATOM 656 CG1 VAL A 51 -2.325 -11.447 -14.989 1.00199.31 C ATOM 657 CG2 VAL A 51 -0.158 -11.037 -13.817 1.00198.03 C ATOM 0 H VAL A 51 -2.574 -9.359 -16.526 1.00 28.28 H new ATOM 0 HA VAL A 51 0.206 -9.246 -15.779 1.00 36.95 H new ATOM 0 HB VAL A 51 -1.687 -9.559 -14.179 1.00 37.28 H new ATOM 0 HG11 VAL A 51 -2.765 -11.787 -14.052 1.00199.31 H new ATOM 0 HG12 VAL A 51 -3.099 -11.000 -15.612 1.00199.31 H new ATOM 0 HG13 VAL A 51 -1.884 -12.296 -15.511 1.00199.31 H new ATOM 0 HG21 VAL A 51 -0.603 -11.382 -12.883 1.00198.03 H new ATOM 0 HG22 VAL A 51 0.290 -11.882 -14.340 1.00198.03 H new ATOM 0 HG23 VAL A 51 0.611 -10.295 -13.601 1.00198.03 H new ATOM 667 N GLY A 52 -0.761 -11.491 -17.855 1.00 34.40 N ATOM 668 CA GLY A 52 -0.322 -12.603 -18.692 1.00 54.69 C ATOM 669 C GLY A 52 -0.192 -13.891 -17.886 1.00 57.95 C ATOM 670 O GLY A 52 0.855 -14.538 -17.901 1.00130.71 O ATOM 0 H GLY A 52 -1.631 -11.052 -18.155 1.00 34.40 H new ATOM 0 HA2 GLY A 52 -1.033 -12.751 -19.505 1.00 54.69 H new ATOM 0 HA3 GLY A 52 0.637 -12.360 -19.149 1.00 54.69 H new ATOM 674 N TYR A 53 -1.264 -14.265 -17.187 1.00 39.38 N ATOM 675 CA TYR A 53 -1.267 -15.488 -16.379 1.00 57.43 C ATOM 676 C TYR A 53 -2.130 -16.557 -17.042 1.00196.91 C ATOM 677 O TYR A 53 -3.109 -16.245 -17.719 1.00359.79 O ATOM 678 CB TYR A 53 -1.813 -15.191 -14.982 1.00102.27 C ATOM 679 CG TYR A 53 -1.746 -16.446 -14.142 1.00161.73 C ATOM 680 CD1 TYR A 53 -0.505 -16.934 -13.717 1.00351.70 C ATOM 681 CD2 TYR A 53 -2.922 -17.121 -13.788 1.00270.71 C ATOM 682 CE1 TYR A 53 -0.438 -18.097 -12.940 1.00505.73 C ATOM 683 CE2 TYR A 53 -2.854 -18.284 -13.011 1.00372.12 C ATOM 684 CZ TYR A 53 -1.613 -18.772 -12.587 1.00417.37 C ATOM 685 OH TYR A 53 -1.546 -19.918 -11.821 1.00613.10 O ATOM 0 H TYR A 53 -2.139 -13.742 -17.163 1.00 39.38 H new ATOM 0 HA TYR A 53 -0.243 -15.853 -16.299 1.00 57.43 H new ATOM 0 HB2 TYR A 53 -1.233 -14.395 -14.514 1.00102.27 H new ATOM 0 HB3 TYR A 53 -2.842 -14.839 -15.049 1.00102.27 H new ATOM 0 HD1 TYR A 53 0.401 -16.413 -13.988 1.00351.70 H new ATOM 0 HD2 TYR A 53 -3.880 -16.744 -14.114 1.00270.71 H new ATOM 0 HE1 TYR A 53 0.520 -18.473 -12.613 1.00505.73 H new ATOM 0 HE2 TYR A 53 -3.760 -18.805 -12.739 1.00372.12 H new ATOM 0 HH TYR A 53 -2.451 -20.261 -11.665 1.00613.10 H new ATOM 695 N LEU A 54 -1.760 -17.821 -16.840 1.00339.84 N ATOM 696 CA LEU A 54 -2.504 -18.943 -17.420 1.00696.16 C ATOM 697 C LEU A 54 -2.597 -20.090 -16.406 1.00778.58 C ATOM 698 O LEU A 54 -1.723 -20.234 -15.552 1.00932.69 O ATOM 699 CB LEU A 54 -1.784 -19.432 -18.690 1.00999.99 C ATOM 700 CG LEU A 54 -2.097 -18.495 -19.882 1.00998.78 C ATOM 701 CD1 LEU A 54 -0.933 -18.512 -20.877 1.00999.99 C ATOM 702 CD2 LEU A 54 -3.370 -18.961 -20.607 1.00999.99 C ATOM 0 H LEU A 54 -0.952 -18.095 -16.281 1.00339.84 H new ATOM 0 HA LEU A 54 -3.511 -18.613 -17.675 1.00696.16 H new ATOM 0 HB2 LEU A 54 -0.708 -19.464 -18.517 1.00999.99 H new ATOM 0 HB3 LEU A 54 -2.099 -20.449 -18.926 1.00999.99 H new ATOM 0 HG LEU A 54 -2.244 -17.486 -19.496 1.00998.78 H new ATOM 0 HD11 LEU A 54 -1.160 -17.851 -21.713 1.00999.99 H new ATOM 0 HD12 LEU A 54 -0.025 -18.171 -20.380 1.00999.99 H new ATOM 0 HD13 LEU A 54 -0.785 -19.527 -21.247 1.00999.99 H new ATOM 0 HD21 LEU A 54 -3.578 -18.293 -21.443 1.00999.99 H new ATOM 0 HD22 LEU A 54 -3.226 -19.975 -20.980 1.00999.99 H new ATOM 0 HD23 LEU A 54 -4.210 -18.946 -19.913 1.00999.99 H new ATOM 714 N PRO A 55 -3.627 -20.903 -16.478 1.00902.86 N ATOM 715 CA PRO A 55 -3.803 -22.049 -15.535 1.00999.99 C ATOM 716 C PRO A 55 -2.810 -23.177 -15.817 1.00999.99 C ATOM 717 O PRO A 55 -2.258 -23.707 -14.867 1.00999.99 O ATOM 718 CB PRO A 55 -5.249 -22.499 -15.787 1.00999.99 C ATOM 719 CG PRO A 55 -5.519 -22.120 -17.209 1.00999.99 C ATOM 720 CD PRO A 55 -4.734 -20.829 -17.453 1.00999.99 C ATOM 0 HA PRO A 55 -3.618 -21.769 -14.498 1.00999.99 H new ATOM 0 HB2 PRO A 55 -5.363 -23.572 -15.634 1.00999.99 H new ATOM 0 HB3 PRO A 55 -5.942 -22.005 -15.106 1.00999.99 H new ATOM 0 HG2 PRO A 55 -5.198 -22.907 -17.891 1.00999.99 H new ATOM 0 HG3 PRO A 55 -6.585 -21.967 -17.377 1.00999.99 H new ATOM 0 HD2 PRO A 55 -4.363 -20.773 -18.476 1.00999.99 H new ATOM 0 HD3 PRO A 55 -5.353 -19.947 -17.290 1.00999.99 H new TER 728 PRO A 55