USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 494 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 LEU N :NH3+ -132:sc= 0.528 (180deg=-0.189) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.07! C(o=-2.1!,f=-2.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= -6.37! (180deg=-9.29!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -115:sc= 0.282 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -2.2! C(o=-2.2!,f=-11!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 1.27 (180deg=1.13) USER MOD Single : A 24 MET CE :methyl -130:sc= -3.7 (180deg=-5.85!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 143:sc= -1.78! USER MOD Single : A 31 LYS NZ :NH3+ 173:sc=-0.000759 (180deg=-0.0391) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 169:sc= -0.012 (180deg=-0.267) USER MOD Single : A 45 SER OG : rot -64:sc= 0.197 USER MOD Single : A 46 SER OG : rot 180:sc= 0.117 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 108:sc= 0.548 USER MOD Single : A 55 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.39) USER MOD Single : A 56 THR OG1 : rot 84:sc= 1.42 USER MOD Single : A 60 ASN : amide:sc= -2.43! C(o=-2.4!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.084 6.175 -0.184 1.00 0.00 N ATOM 2 CA LEU A 1 11.540 5.877 -0.069 1.00 0.00 C ATOM 3 C LEU A 1 11.776 4.381 -0.285 1.00 0.00 C ATOM 4 O LEU A 1 12.209 3.957 -1.337 1.00 0.00 O ATOM 5 CB LEU A 1 12.034 6.270 1.325 1.00 0.00 C ATOM 6 CG LEU A 1 12.413 7.752 1.335 1.00 0.00 C ATOM 7 CD1 LEU A 1 11.578 8.487 2.385 1.00 0.00 C ATOM 8 CD2 LEU A 1 13.898 7.893 1.675 1.00 0.00 C ATOM 0 H1 LEU A 1 9.946 6.994 -0.809 1.00 0.00 H new ATOM 0 H2 LEU A 1 9.591 5.350 -0.581 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.698 6.389 0.758 1.00 0.00 H new ATOM 0 HA LEU A 1 12.084 6.445 -0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 1 11.257 6.078 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 1 12.895 5.662 1.602 1.00 0.00 H new ATOM 0 HG LEU A 1 12.220 8.183 0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.849 9.543 2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.520 8.385 2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.770 8.057 3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 1 14.171 8.948 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 1 14.089 7.462 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.494 7.370 0.927 1.00 0.00 H new ATOM 22 N LYS A 2 11.499 3.578 0.707 1.00 0.00 N ATOM 23 CA LYS A 2 11.714 2.112 0.558 1.00 0.00 C ATOM 24 C LYS A 2 10.656 1.351 1.361 1.00 0.00 C ATOM 25 O LYS A 2 10.744 1.239 2.568 1.00 0.00 O ATOM 26 CB LYS A 2 13.105 1.748 1.082 1.00 0.00 C ATOM 27 CG LYS A 2 14.066 1.570 -0.095 1.00 0.00 C ATOM 28 CD LYS A 2 15.456 2.069 0.304 1.00 0.00 C ATOM 29 CE LYS A 2 16.500 1.498 -0.656 1.00 0.00 C ATOM 30 NZ LYS A 2 17.784 2.234 -0.486 1.00 0.00 N ATOM 0 H LYS A 2 11.134 3.874 1.612 1.00 0.00 H new ATOM 0 HA LYS A 2 11.634 1.840 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.470 2.530 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.056 0.829 1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.114 0.520 -0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.704 2.123 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.483 3.158 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.683 1.766 1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.648 0.436 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.151 1.586 -1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.495 1.847 -1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.636 3.242 -0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.118 2.128 0.493 1.00 0.00 H new ATOM 44 N CYS A 3 9.658 0.821 0.705 1.00 0.00 N ATOM 45 CA CYS A 3 8.605 0.063 1.446 1.00 0.00 C ATOM 46 C CYS A 3 8.602 -1.393 0.972 1.00 0.00 C ATOM 47 O CYS A 3 9.577 -1.883 0.438 1.00 0.00 O ATOM 48 CB CYS A 3 7.209 0.676 1.223 1.00 0.00 C ATOM 49 SG CYS A 3 7.298 2.166 0.191 1.00 0.00 S ATOM 0 H CYS A 3 9.526 0.879 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 3 8.833 0.114 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.559 -0.059 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.761 0.924 2.185 1.00 0.00 H new ATOM 54 N ASN A 4 7.518 -2.093 1.174 1.00 0.00 N ATOM 55 CA ASN A 4 7.463 -3.520 0.747 1.00 0.00 C ATOM 56 C ASN A 4 6.388 -3.705 -0.328 1.00 0.00 C ATOM 57 O ASN A 4 5.386 -3.020 -0.344 1.00 0.00 O ATOM 58 CB ASN A 4 7.120 -4.395 1.955 1.00 0.00 C ATOM 59 CG ASN A 4 8.078 -5.586 2.017 1.00 0.00 C ATOM 60 OD1 ASN A 4 9.240 -5.431 2.334 1.00 0.00 O ATOM 61 ND2 ASN A 4 7.634 -6.778 1.727 1.00 0.00 N ATOM 0 H ASN A 4 6.670 -1.739 1.616 1.00 0.00 H new ATOM 0 HA ASN A 4 8.432 -3.809 0.340 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.192 -3.810 2.872 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.091 -4.747 1.881 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.263 -7.580 1.767 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.658 -6.908 1.461 1.00 0.00 H new ATOM 68 N LYS A 5 6.588 -4.637 -1.220 1.00 0.00 N ATOM 69 CA LYS A 5 5.581 -4.883 -2.287 1.00 0.00 C ATOM 70 C LYS A 5 4.800 -6.154 -1.952 1.00 0.00 C ATOM 71 O LYS A 5 4.704 -6.550 -0.807 1.00 0.00 O ATOM 72 CB LYS A 5 6.292 -5.060 -3.631 1.00 0.00 C ATOM 73 CG LYS A 5 5.516 -4.322 -4.725 1.00 0.00 C ATOM 74 CD LYS A 5 6.494 -3.793 -5.776 1.00 0.00 C ATOM 75 CE LYS A 5 5.864 -2.611 -6.516 1.00 0.00 C ATOM 76 NZ LYS A 5 5.685 -2.961 -7.955 1.00 0.00 N ATOM 0 H LYS A 5 7.410 -5.240 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 5 4.898 -4.036 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.309 -4.673 -3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.368 -6.119 -3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.794 -4.994 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.951 -3.497 -4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.423 -3.482 -5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.747 -4.584 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.902 -2.360 -6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.498 -1.730 -6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.257 -2.157 -8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.610 -3.180 -8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.063 -3.791 -8.036 1.00 0.00 H new ATOM 90 N LEU A 6 4.241 -6.798 -2.938 1.00 0.00 N ATOM 91 CA LEU A 6 3.468 -8.044 -2.669 1.00 0.00 C ATOM 92 C LEU A 6 4.062 -9.205 -3.471 1.00 0.00 C ATOM 93 O LEU A 6 4.885 -9.953 -2.982 1.00 0.00 O ATOM 94 CB LEU A 6 2.002 -7.839 -3.070 1.00 0.00 C ATOM 95 CG LEU A 6 1.908 -6.790 -4.181 1.00 0.00 C ATOM 96 CD1 LEU A 6 0.628 -7.014 -4.987 1.00 0.00 C ATOM 97 CD2 LEU A 6 1.880 -5.391 -3.562 1.00 0.00 C ATOM 0 H LEU A 6 4.285 -6.517 -3.917 1.00 0.00 H new ATOM 0 HA LEU A 6 3.522 -8.277 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.574 -8.782 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.421 -7.519 -2.205 1.00 0.00 H new ATOM 0 HG LEU A 6 2.773 -6.880 -4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.561 -6.267 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.646 -8.010 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.237 -6.924 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.813 -4.644 -4.353 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.015 -5.301 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.792 -5.229 -2.987 1.00 0.00 H new ATOM 109 N VAL A 7 3.644 -9.365 -4.696 1.00 0.00 N ATOM 110 CA VAL A 7 4.176 -10.483 -5.529 1.00 0.00 C ATOM 111 C VAL A 7 5.472 -10.067 -6.251 1.00 0.00 C ATOM 112 O VAL A 7 6.407 -10.841 -6.305 1.00 0.00 O ATOM 113 CB VAL A 7 3.121 -10.899 -6.558 1.00 0.00 C ATOM 114 CG1 VAL A 7 3.619 -12.113 -7.345 1.00 0.00 C ATOM 115 CG2 VAL A 7 1.823 -11.263 -5.832 1.00 0.00 C ATOM 0 H VAL A 7 2.956 -8.770 -5.158 1.00 0.00 H new ATOM 0 HA VAL A 7 4.406 -11.324 -4.874 1.00 0.00 H new ATOM 0 HB VAL A 7 2.940 -10.073 -7.245 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.866 -12.406 -8.076 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.545 -11.858 -7.860 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.801 -12.941 -6.660 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.069 -11.560 -6.561 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.009 -12.089 -5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.465 -10.399 -5.271 1.00 0.00 H new ATOM 125 N PRO A 8 5.502 -8.869 -6.795 1.00 0.00 N ATOM 126 CA PRO A 8 6.685 -8.370 -7.518 1.00 0.00 C ATOM 127 C PRO A 8 7.754 -7.896 -6.530 1.00 0.00 C ATOM 128 O PRO A 8 7.592 -6.898 -5.855 1.00 0.00 O ATOM 129 CB PRO A 8 6.140 -7.200 -8.341 1.00 0.00 C ATOM 130 CG PRO A 8 4.844 -6.736 -7.636 1.00 0.00 C ATOM 131 CD PRO A 8 4.382 -7.904 -6.743 1.00 0.00 C ATOM 0 HA PRO A 8 7.161 -9.130 -8.137 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.866 -6.389 -8.391 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.935 -7.508 -9.366 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.027 -5.842 -7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.076 -6.480 -8.367 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.190 -7.573 -5.723 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.458 -8.347 -7.114 1.00 0.00 H new ATOM 139 N LEU A 9 8.847 -8.604 -6.440 1.00 0.00 N ATOM 140 CA LEU A 9 9.926 -8.194 -5.497 1.00 0.00 C ATOM 141 C LEU A 9 9.343 -8.037 -4.092 1.00 0.00 C ATOM 142 O LEU A 9 8.157 -8.189 -3.881 1.00 0.00 O ATOM 143 CB LEU A 9 10.519 -6.861 -5.956 1.00 0.00 C ATOM 144 CG LEU A 9 10.969 -6.982 -7.412 1.00 0.00 C ATOM 145 CD1 LEU A 9 10.760 -5.645 -8.126 1.00 0.00 C ATOM 146 CD2 LEU A 9 12.451 -7.358 -7.453 1.00 0.00 C ATOM 0 H LEU A 9 9.039 -9.449 -6.979 1.00 0.00 H new ATOM 0 HA LEU A 9 10.707 -8.955 -5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.778 -6.067 -5.857 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.364 -6.589 -5.324 1.00 0.00 H new ATOM 0 HG LEU A 9 10.383 -7.753 -7.912 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.081 -5.733 -9.164 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.704 -5.377 -8.094 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.346 -4.872 -7.629 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.776 -7.445 -8.490 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.036 -6.586 -6.953 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.599 -8.311 -6.945 1.00 0.00 H new ATOM 158 N PHE A 10 10.169 -7.731 -3.128 1.00 0.00 N ATOM 159 CA PHE A 10 9.659 -7.562 -1.738 1.00 0.00 C ATOM 160 C PHE A 10 9.897 -6.120 -1.283 1.00 0.00 C ATOM 161 O PHE A 10 9.286 -5.647 -0.345 1.00 0.00 O ATOM 162 CB PHE A 10 10.389 -8.525 -0.794 1.00 0.00 C ATOM 163 CG PHE A 10 11.782 -8.796 -1.312 1.00 0.00 C ATOM 164 CD1 PHE A 10 11.965 -9.624 -2.426 1.00 0.00 C ATOM 165 CD2 PHE A 10 12.889 -8.219 -0.679 1.00 0.00 C ATOM 166 CE1 PHE A 10 13.255 -9.875 -2.906 1.00 0.00 C ATOM 167 CE2 PHE A 10 14.180 -8.471 -1.159 1.00 0.00 C ATOM 168 CZ PHE A 10 14.363 -9.299 -2.273 1.00 0.00 C ATOM 0 H PHE A 10 11.173 -7.591 -3.243 1.00 0.00 H new ATOM 0 HA PHE A 10 8.592 -7.782 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 10 10.441 -8.097 0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.834 -9.459 -0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 10 11.111 -10.069 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.747 -7.579 0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.396 -10.514 -3.765 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.034 -8.027 -0.670 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.359 -9.493 -2.644 1.00 0.00 H new ATOM 178 N TYR A 11 10.777 -5.415 -1.943 1.00 0.00 N ATOM 179 CA TYR A 11 11.050 -4.003 -1.550 1.00 0.00 C ATOM 180 C TYR A 11 10.715 -3.074 -2.718 1.00 0.00 C ATOM 181 O TYR A 11 10.745 -3.470 -3.866 1.00 0.00 O ATOM 182 CB TYR A 11 12.528 -3.849 -1.189 1.00 0.00 C ATOM 183 CG TYR A 11 13.378 -4.162 -2.397 1.00 0.00 C ATOM 184 CD1 TYR A 11 13.731 -5.487 -2.679 1.00 0.00 C ATOM 185 CD2 TYR A 11 13.813 -3.129 -3.237 1.00 0.00 C ATOM 186 CE1 TYR A 11 14.519 -5.779 -3.798 1.00 0.00 C ATOM 187 CE2 TYR A 11 14.601 -3.421 -4.357 1.00 0.00 C ATOM 188 CZ TYR A 11 14.953 -4.746 -4.638 1.00 0.00 C ATOM 189 OH TYR A 11 15.728 -5.034 -5.743 1.00 0.00 O ATOM 0 H TYR A 11 11.318 -5.756 -2.737 1.00 0.00 H new ATOM 0 HA TYR A 11 10.435 -3.743 -0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 11 12.725 -2.833 -0.846 1.00 0.00 H new ATOM 0 HB3 TYR A 11 12.784 -4.518 -0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 11 13.395 -6.284 -2.033 1.00 0.00 H new ATOM 0 HD2 TYR A 11 13.540 -2.107 -3.021 1.00 0.00 H new ATOM 0 HE1 TYR A 11 14.792 -6.801 -4.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 14.937 -2.624 -5.004 1.00 0.00 H new ATOM 0 HH TYR A 11 15.942 -4.204 -6.218 1.00 0.00 H new ATOM 199 N LYS A 12 10.398 -1.840 -2.436 1.00 0.00 N ATOM 200 CA LYS A 12 10.066 -0.891 -3.535 1.00 0.00 C ATOM 201 C LYS A 12 10.733 0.463 -3.259 1.00 0.00 C ATOM 202 O LYS A 12 10.769 0.931 -2.137 1.00 0.00 O ATOM 203 CB LYS A 12 8.534 -0.741 -3.634 1.00 0.00 C ATOM 204 CG LYS A 12 8.052 0.520 -2.898 1.00 0.00 C ATOM 205 CD LYS A 12 6.535 0.456 -2.698 1.00 0.00 C ATOM 206 CE LYS A 12 5.861 0.015 -3.999 1.00 0.00 C ATOM 207 NZ LYS A 12 5.392 -1.391 -3.857 1.00 0.00 N ATOM 0 H LYS A 12 10.355 -1.449 -1.495 1.00 0.00 H new ATOM 0 HA LYS A 12 10.440 -1.272 -4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.238 -0.690 -4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.051 -1.621 -3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.552 0.602 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.315 1.409 -3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.293 -0.243 -1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.157 1.432 -2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.020 0.670 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.561 0.095 -4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.569 -1.546 -4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.157 -2.041 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.122 -1.569 -2.868 1.00 0.00 H new ATOM 221 N THR A 13 11.256 1.093 -4.276 1.00 0.00 N ATOM 222 CA THR A 13 11.918 2.415 -4.082 1.00 0.00 C ATOM 223 C THR A 13 10.997 3.521 -4.609 1.00 0.00 C ATOM 224 O THR A 13 10.795 3.656 -5.800 1.00 0.00 O ATOM 225 CB THR A 13 13.246 2.433 -4.850 1.00 0.00 C ATOM 226 OG1 THR A 13 14.221 1.701 -4.120 1.00 0.00 O ATOM 227 CG2 THR A 13 13.727 3.875 -5.035 1.00 0.00 C ATOM 0 H THR A 13 11.253 0.748 -5.236 1.00 0.00 H new ATOM 0 HA THR A 13 12.113 2.582 -3.023 1.00 0.00 H new ATOM 0 HB THR A 13 13.098 1.978 -5.830 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.070 1.709 -4.609 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.670 3.877 -5.581 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.982 4.438 -5.597 1.00 0.00 H new ATOM 0 HG23 THR A 13 13.872 4.338 -4.059 1.00 0.00 H new ATOM 235 N CYS A 14 10.436 4.310 -3.733 1.00 0.00 N ATOM 236 CA CYS A 14 9.527 5.400 -4.189 1.00 0.00 C ATOM 237 C CYS A 14 9.885 6.713 -3.481 1.00 0.00 C ATOM 238 O CYS A 14 9.063 7.286 -2.794 1.00 0.00 O ATOM 239 CB CYS A 14 8.084 5.022 -3.852 1.00 0.00 C ATOM 240 SG CYS A 14 8.028 4.300 -2.193 1.00 0.00 S ATOM 0 H CYS A 14 10.568 4.247 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 14 9.636 5.533 -5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.444 5.903 -3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.702 4.311 -4.584 1.00 0.00 H new ATOM 245 N PRO A 15 11.103 7.152 -3.675 1.00 0.00 N ATOM 246 CA PRO A 15 11.602 8.399 -3.071 1.00 0.00 C ATOM 247 C PRO A 15 11.089 9.610 -3.854 1.00 0.00 C ATOM 248 O PRO A 15 10.332 10.415 -3.350 1.00 0.00 O ATOM 249 CB PRO A 15 13.121 8.278 -3.197 1.00 0.00 C ATOM 250 CG PRO A 15 13.384 7.275 -4.345 1.00 0.00 C ATOM 251 CD PRO A 15 12.097 6.446 -4.510 1.00 0.00 C ATOM 0 HA PRO A 15 11.274 8.537 -2.041 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.571 9.246 -3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.561 7.925 -2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.628 7.799 -5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.232 6.631 -4.110 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.782 6.402 -5.553 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.240 5.418 -4.176 1.00 0.00 H new ATOM 259 N ALA A 16 11.501 9.742 -5.082 1.00 0.00 N ATOM 260 CA ALA A 16 11.045 10.899 -5.904 1.00 0.00 C ATOM 261 C ALA A 16 9.698 10.571 -6.548 1.00 0.00 C ATOM 262 O ALA A 16 8.823 11.408 -6.642 1.00 0.00 O ATOM 263 CB ALA A 16 12.076 11.189 -6.997 1.00 0.00 C ATOM 0 H ALA A 16 12.135 9.098 -5.555 1.00 0.00 H new ATOM 0 HA ALA A 16 10.937 11.775 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 11.742 12.035 -7.597 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.036 11.426 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 16 12.186 10.312 -7.635 1.00 0.00 H new ATOM 269 N GLY A 17 9.522 9.358 -6.989 1.00 0.00 N ATOM 270 CA GLY A 17 8.227 8.981 -7.623 1.00 0.00 C ATOM 271 C GLY A 17 7.082 9.301 -6.661 1.00 0.00 C ATOM 272 O GLY A 17 6.109 9.929 -7.025 1.00 0.00 O ATOM 0 H GLY A 17 10.216 8.612 -6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.095 9.525 -8.558 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.225 7.919 -7.869 1.00 0.00 H new ATOM 276 N LYS A 18 7.196 8.874 -5.433 1.00 0.00 N ATOM 277 CA LYS A 18 6.121 9.151 -4.439 1.00 0.00 C ATOM 278 C LYS A 18 6.767 9.478 -3.088 1.00 0.00 C ATOM 279 O LYS A 18 7.818 10.086 -3.034 1.00 0.00 O ATOM 280 CB LYS A 18 5.218 7.922 -4.316 1.00 0.00 C ATOM 281 CG LYS A 18 4.541 7.655 -5.664 1.00 0.00 C ATOM 282 CD LYS A 18 4.673 6.174 -6.025 1.00 0.00 C ATOM 283 CE LYS A 18 4.208 5.961 -7.467 1.00 0.00 C ATOM 284 NZ LYS A 18 2.958 5.148 -7.472 1.00 0.00 N ATOM 0 H LYS A 18 7.990 8.344 -5.074 1.00 0.00 H new ATOM 0 HA LYS A 18 5.517 9.999 -4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.804 7.055 -4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.466 8.085 -3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.489 7.934 -5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.998 8.270 -6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.708 5.852 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.075 5.567 -5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.031 6.923 -7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.985 5.456 -8.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.140 4.234 -7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.645 4.986 -6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.215 5.656 -7.993 1.00 0.00 H new ATOM 298 N ASN A 19 6.161 9.094 -1.995 1.00 0.00 N ATOM 299 CA ASN A 19 6.775 9.412 -0.673 1.00 0.00 C ATOM 300 C ASN A 19 6.110 8.597 0.441 1.00 0.00 C ATOM 301 O ASN A 19 6.750 8.221 1.403 1.00 0.00 O ATOM 302 CB ASN A 19 6.608 10.908 -0.373 1.00 0.00 C ATOM 303 CG ASN A 19 5.398 11.460 -1.132 1.00 0.00 C ATOM 304 OD1 ASN A 19 4.414 10.771 -1.314 1.00 0.00 O ATOM 305 ND2 ASN A 19 5.429 12.684 -1.584 1.00 0.00 N ATOM 0 H ASN A 19 5.280 8.581 -1.960 1.00 0.00 H new ATOM 0 HA ASN A 19 7.834 9.157 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.477 11.060 0.698 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.508 11.449 -0.664 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.628 13.061 -2.090 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.255 13.263 -1.432 1.00 0.00 H new ATOM 312 N LEU A 20 4.837 8.329 0.338 1.00 0.00 N ATOM 313 CA LEU A 20 4.166 7.550 1.420 1.00 0.00 C ATOM 314 C LEU A 20 4.006 6.086 1.001 1.00 0.00 C ATOM 315 O LEU A 20 3.840 5.775 -0.159 1.00 0.00 O ATOM 316 CB LEU A 20 2.783 8.147 1.695 1.00 0.00 C ATOM 317 CG LEU A 20 2.921 9.376 2.596 1.00 0.00 C ATOM 318 CD1 LEU A 20 3.811 10.416 1.913 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.536 9.980 2.844 1.00 0.00 C ATOM 0 H LEU A 20 4.238 8.611 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 20 4.779 7.599 2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.303 8.424 0.757 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.144 7.404 2.172 1.00 0.00 H new ATOM 0 HG LEU A 20 3.370 9.081 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.908 11.291 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.797 9.988 1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.363 10.711 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.631 10.856 3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.091 10.273 1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.899 9.241 3.330 1.00 0.00 H new ATOM 331 N CYS A 21 4.036 5.184 1.944 1.00 0.00 N ATOM 332 CA CYS A 21 3.861 3.745 1.611 1.00 0.00 C ATOM 333 C CYS A 21 2.589 3.252 2.294 1.00 0.00 C ATOM 334 O CYS A 21 2.389 3.468 3.472 1.00 0.00 O ATOM 335 CB CYS A 21 5.071 2.941 2.097 1.00 0.00 C ATOM 336 SG CYS A 21 6.584 3.635 1.383 1.00 0.00 S ATOM 0 H CYS A 21 4.175 5.385 2.934 1.00 0.00 H new ATOM 0 HA CYS A 21 3.780 3.615 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.125 2.967 3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.966 1.895 1.808 1.00 0.00 H new ATOM 341 N TYR A 22 1.707 2.626 1.566 1.00 0.00 N ATOM 342 CA TYR A 22 0.436 2.175 2.195 1.00 0.00 C ATOM 343 C TYR A 22 0.080 0.746 1.784 1.00 0.00 C ATOM 344 O TYR A 22 0.688 0.153 0.913 1.00 0.00 O ATOM 345 CB TYR A 22 -0.690 3.108 1.748 1.00 0.00 C ATOM 346 CG TYR A 22 -0.878 2.967 0.256 1.00 0.00 C ATOM 347 CD1 TYR A 22 0.110 3.433 -0.618 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.034 2.361 -0.253 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.055 3.295 -2.000 1.00 0.00 C ATOM 350 CE2 TYR A 22 -2.200 2.225 -1.637 1.00 0.00 C ATOM 351 CZ TYR A 22 -1.210 2.691 -2.510 1.00 0.00 C ATOM 352 OH TYR A 22 -1.372 2.555 -3.873 1.00 0.00 O ATOM 0 H TYR A 22 1.809 2.409 0.575 1.00 0.00 H new ATOM 0 HA TYR A 22 0.563 2.199 3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.614 2.860 2.270 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.448 4.140 2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.001 3.900 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.796 1.999 0.421 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.709 3.655 -2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.092 1.761 -2.031 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.227 2.114 -4.058 1.00 0.00 H new ATOM 362 N LYS A 23 -0.933 0.214 2.411 1.00 0.00 N ATOM 363 CA LYS A 23 -1.408 -1.161 2.097 1.00 0.00 C ATOM 364 C LYS A 23 -2.930 -1.103 1.949 1.00 0.00 C ATOM 365 O LYS A 23 -3.635 -0.735 2.867 1.00 0.00 O ATOM 366 CB LYS A 23 -1.038 -2.110 3.242 1.00 0.00 C ATOM 367 CG LYS A 23 0.465 -2.022 3.519 1.00 0.00 C ATOM 368 CD LYS A 23 0.697 -1.763 5.010 1.00 0.00 C ATOM 369 CE LYS A 23 0.544 -3.072 5.788 1.00 0.00 C ATOM 370 NZ LYS A 23 1.739 -3.278 6.654 1.00 0.00 N ATOM 0 H LYS A 23 -1.462 0.687 3.144 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.946 -1.526 1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.599 -1.849 4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.311 -3.133 2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.955 -2.948 3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.908 -1.221 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.693 -1.349 5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.016 -1.025 5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.359 -3.042 6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.434 -3.908 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.709 -4.233 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.603 -3.173 6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.740 -2.572 7.418 1.00 0.00 H new ATOM 384 N MET A 24 -3.444 -1.434 0.799 1.00 0.00 N ATOM 385 CA MET A 24 -4.919 -1.363 0.603 1.00 0.00 C ATOM 386 C MET A 24 -5.508 -2.769 0.513 1.00 0.00 C ATOM 387 O MET A 24 -5.059 -3.597 -0.259 1.00 0.00 O ATOM 388 CB MET A 24 -5.220 -0.604 -0.690 1.00 0.00 C ATOM 389 CG MET A 24 -6.706 -0.249 -0.740 1.00 0.00 C ATOM 390 SD MET A 24 -6.949 1.173 -1.834 1.00 0.00 S ATOM 391 CE MET A 24 -7.062 0.246 -3.384 1.00 0.00 C ATOM 0 H MET A 24 -2.910 -1.749 -0.011 1.00 0.00 H new ATOM 0 HA MET A 24 -5.366 -0.845 1.451 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.617 0.303 -0.741 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.952 -1.214 -1.553 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.283 -1.101 -1.100 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.070 -0.018 0.261 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.390 0.686 -4.121 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.779 -0.792 -3.209 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.085 0.285 -3.758 1.00 0.00 H new ATOM 401 N PHE A 25 -6.523 -3.035 1.292 1.00 0.00 N ATOM 402 CA PHE A 25 -7.168 -4.383 1.258 1.00 0.00 C ATOM 403 C PHE A 25 -8.662 -4.213 0.974 1.00 0.00 C ATOM 404 O PHE A 25 -9.234 -3.179 1.233 1.00 0.00 O ATOM 405 CB PHE A 25 -6.988 -5.100 2.607 1.00 0.00 C ATOM 406 CG PHE A 25 -6.436 -4.147 3.644 1.00 0.00 C ATOM 407 CD1 PHE A 25 -7.308 -3.357 4.402 1.00 0.00 C ATOM 408 CD2 PHE A 25 -5.054 -4.055 3.845 1.00 0.00 C ATOM 409 CE1 PHE A 25 -6.797 -2.474 5.362 1.00 0.00 C ATOM 410 CE2 PHE A 25 -4.543 -3.172 4.805 1.00 0.00 C ATOM 411 CZ PHE A 25 -5.415 -2.382 5.563 1.00 0.00 C ATOM 0 H PHE A 25 -6.935 -2.376 1.952 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.700 -4.981 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.945 -5.499 2.944 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.313 -5.948 2.488 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -8.374 -3.428 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.381 -4.665 3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.470 -1.864 5.947 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.477 -3.101 4.960 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.021 -1.701 6.303 1.00 0.00 H new ATOM 421 N MET A 26 -9.303 -5.217 0.443 1.00 0.00 N ATOM 422 CA MET A 26 -10.757 -5.093 0.150 1.00 0.00 C ATOM 423 C MET A 26 -11.560 -5.765 1.264 1.00 0.00 C ATOM 424 O MET A 26 -11.055 -6.604 1.994 1.00 0.00 O ATOM 425 CB MET A 26 -11.066 -5.771 -1.187 1.00 0.00 C ATOM 426 CG MET A 26 -10.521 -4.913 -2.332 1.00 0.00 C ATOM 427 SD MET A 26 -11.826 -4.641 -3.557 1.00 0.00 S ATOM 428 CE MET A 26 -10.833 -3.704 -4.745 1.00 0.00 C ATOM 0 H MET A 26 -8.884 -6.115 0.200 1.00 0.00 H new ATOM 0 HA MET A 26 -11.030 -4.039 0.093 1.00 0.00 H new ATOM 0 HB2 MET A 26 -10.616 -6.764 -1.216 1.00 0.00 H new ATOM 0 HB3 MET A 26 -12.142 -5.905 -1.299 1.00 0.00 H new ATOM 0 HG2 MET A 26 -10.164 -3.958 -1.947 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.668 -5.408 -2.797 1.00 0.00 H new ATOM 0 HE1 MET A 26 -11.452 -3.428 -5.599 1.00 0.00 H new ATOM 0 HE2 MET A 26 -10.450 -2.802 -4.268 1.00 0.00 H new ATOM 0 HE3 MET A 26 -9.998 -4.317 -5.085 1.00 0.00 H new ATOM 438 N VAL A 27 -12.807 -5.392 1.400 1.00 0.00 N ATOM 439 CA VAL A 27 -13.663 -5.986 2.465 1.00 0.00 C ATOM 440 C VAL A 27 -14.550 -7.080 1.865 1.00 0.00 C ATOM 441 O VAL A 27 -15.073 -7.917 2.574 1.00 0.00 O ATOM 442 CB VAL A 27 -14.547 -4.895 3.073 1.00 0.00 C ATOM 443 CG1 VAL A 27 -15.269 -5.446 4.304 1.00 0.00 C ATOM 444 CG2 VAL A 27 -13.679 -3.702 3.481 1.00 0.00 C ATOM 0 H VAL A 27 -13.270 -4.697 0.814 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.028 -6.419 3.238 1.00 0.00 H new ATOM 0 HB VAL A 27 -15.283 -4.574 2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.898 -4.668 4.736 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.889 -6.294 4.013 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.535 -5.770 5.042 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.309 -2.925 3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.942 -4.023 4.217 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.168 -3.307 2.603 1.00 0.00 H new ATOM 454 N ALA A 28 -14.722 -7.084 0.567 1.00 0.00 N ATOM 455 CA ALA A 28 -15.572 -8.134 -0.067 1.00 0.00 C ATOM 456 C ALA A 28 -15.239 -9.478 0.577 1.00 0.00 C ATOM 457 O ALA A 28 -16.107 -10.259 0.914 1.00 0.00 O ATOM 458 CB ALA A 28 -15.276 -8.196 -1.567 1.00 0.00 C ATOM 0 H ALA A 28 -14.312 -6.408 -0.078 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.627 -7.901 0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.897 -8.963 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.495 -7.230 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.225 -8.439 -1.721 1.00 0.00 H new ATOM 464 N THR A 29 -13.977 -9.732 0.773 1.00 0.00 N ATOM 465 CA THR A 29 -13.548 -10.999 1.424 1.00 0.00 C ATOM 466 C THR A 29 -13.217 -10.667 2.887 1.00 0.00 C ATOM 467 O THR A 29 -13.513 -9.576 3.332 1.00 0.00 O ATOM 468 CB THR A 29 -12.312 -11.541 0.694 1.00 0.00 C ATOM 469 OG1 THR A 29 -11.139 -11.029 1.310 1.00 0.00 O ATOM 470 CG2 THR A 29 -12.344 -11.115 -0.776 1.00 0.00 C ATOM 0 H THR A 29 -13.215 -9.108 0.507 1.00 0.00 H new ATOM 0 HA THR A 29 -14.328 -11.760 1.383 1.00 0.00 H new ATOM 0 HB THR A 29 -12.311 -12.630 0.750 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.443 -11.719 1.312 1.00 0.00 H new ATOM 0 HG21 THR A 29 -11.463 -11.504 -1.287 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.242 -11.510 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 29 -12.349 -10.027 -0.839 1.00 0.00 H new ATOM 478 N PRO A 30 -12.619 -11.588 3.604 1.00 0.00 N ATOM 479 CA PRO A 30 -12.261 -11.351 5.013 1.00 0.00 C ATOM 480 C PRO A 30 -11.001 -10.481 5.088 1.00 0.00 C ATOM 481 O PRO A 30 -9.918 -10.958 5.366 1.00 0.00 O ATOM 482 CB PRO A 30 -12.017 -12.759 5.564 1.00 0.00 C ATOM 483 CG PRO A 30 -11.704 -13.660 4.346 1.00 0.00 C ATOM 484 CD PRO A 30 -12.242 -12.928 3.102 1.00 0.00 C ATOM 0 HA PRO A 30 -13.025 -10.820 5.580 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.187 -12.760 6.271 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.893 -13.123 6.100 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.631 -13.834 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.177 -14.636 4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.485 -12.862 2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -13.099 -13.448 2.673 1.00 0.00 H new ATOM 492 N LYS A 31 -11.140 -9.206 4.827 1.00 0.00 N ATOM 493 CA LYS A 31 -9.960 -8.295 4.863 1.00 0.00 C ATOM 494 C LYS A 31 -8.831 -8.915 4.044 1.00 0.00 C ATOM 495 O LYS A 31 -8.103 -9.763 4.520 1.00 0.00 O ATOM 496 CB LYS A 31 -9.498 -8.104 6.308 1.00 0.00 C ATOM 497 CG LYS A 31 -10.718 -8.039 7.227 1.00 0.00 C ATOM 498 CD LYS A 31 -10.735 -9.269 8.137 1.00 0.00 C ATOM 499 CE LYS A 31 -12.008 -9.258 8.984 1.00 0.00 C ATOM 500 NZ LYS A 31 -13.156 -9.727 8.159 1.00 0.00 N ATOM 0 H LYS A 31 -12.024 -8.757 4.590 1.00 0.00 H new ATOM 0 HA LYS A 31 -10.232 -7.326 4.445 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.848 -8.927 6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.913 -7.188 6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.687 -7.130 7.827 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.632 -7.999 6.634 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.692 -10.179 7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.856 -9.270 8.782 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.884 -9.902 9.854 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.201 -8.252 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.996 -9.833 8.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.353 -9.032 7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.922 -10.644 7.727 1.00 0.00 H new ATOM 514 N VAL A 32 -8.680 -8.512 2.812 1.00 0.00 N ATOM 515 CA VAL A 32 -7.595 -9.106 1.978 1.00 0.00 C ATOM 516 C VAL A 32 -6.707 -7.995 1.395 1.00 0.00 C ATOM 517 O VAL A 32 -7.180 -7.155 0.662 1.00 0.00 O ATOM 518 CB VAL A 32 -8.222 -9.910 0.837 1.00 0.00 C ATOM 519 CG1 VAL A 32 -9.256 -9.049 0.108 1.00 0.00 C ATOM 520 CG2 VAL A 32 -7.129 -10.338 -0.147 1.00 0.00 C ATOM 0 H VAL A 32 -9.253 -7.806 2.350 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.982 -9.759 2.599 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.712 -10.794 1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.701 -9.624 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.035 -8.746 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.769 -8.163 -0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.575 -10.911 -0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.638 -9.453 -0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.394 -10.955 0.371 1.00 0.00 H new ATOM 530 N PRO A 33 -5.439 -8.030 1.726 1.00 0.00 N ATOM 531 CA PRO A 33 -4.467 -7.035 1.233 1.00 0.00 C ATOM 532 C PRO A 33 -4.102 -7.345 -0.221 1.00 0.00 C ATOM 533 O PRO A 33 -3.849 -8.479 -0.576 1.00 0.00 O ATOM 534 CB PRO A 33 -3.262 -7.218 2.161 1.00 0.00 C ATOM 535 CG PRO A 33 -3.378 -8.643 2.750 1.00 0.00 C ATOM 536 CD PRO A 33 -4.855 -9.057 2.612 1.00 0.00 C ATOM 0 HA PRO A 33 -4.843 -6.012 1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -2.328 -7.099 1.612 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.264 -6.469 2.953 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.729 -9.337 2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.068 -8.657 3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.950 -10.054 2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.355 -9.078 3.580 1.00 0.00 H new ATOM 544 N VAL A 34 -4.092 -6.352 -1.070 1.00 0.00 N ATOM 545 CA VAL A 34 -3.765 -6.617 -2.501 1.00 0.00 C ATOM 546 C VAL A 34 -3.030 -5.429 -3.139 1.00 0.00 C ATOM 547 O VAL A 34 -2.340 -5.591 -4.126 1.00 0.00 O ATOM 548 CB VAL A 34 -5.062 -6.873 -3.273 1.00 0.00 C ATOM 549 CG1 VAL A 34 -5.437 -8.353 -3.174 1.00 0.00 C ATOM 550 CG2 VAL A 34 -6.187 -6.024 -2.676 1.00 0.00 C ATOM 0 H VAL A 34 -4.294 -5.379 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.112 -7.488 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.917 -6.605 -4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.361 -8.532 -3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.638 -8.960 -3.599 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.580 -8.623 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.111 -6.206 -3.225 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.329 -6.292 -1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.924 -4.969 -2.748 1.00 0.00 H new ATOM 560 N LYS A 35 -3.176 -4.237 -2.620 1.00 0.00 N ATOM 561 CA LYS A 35 -2.480 -3.080 -3.262 1.00 0.00 C ATOM 562 C LYS A 35 -1.575 -2.351 -2.264 1.00 0.00 C ATOM 563 O LYS A 35 -1.930 -1.318 -1.736 1.00 0.00 O ATOM 564 CB LYS A 35 -3.522 -2.098 -3.798 1.00 0.00 C ATOM 565 CG LYS A 35 -4.722 -2.871 -4.344 1.00 0.00 C ATOM 566 CD LYS A 35 -5.639 -1.912 -5.103 1.00 0.00 C ATOM 567 CE LYS A 35 -5.460 -2.120 -6.607 1.00 0.00 C ATOM 568 NZ LYS A 35 -6.474 -1.314 -7.342 1.00 0.00 N ATOM 0 H LYS A 35 -3.735 -4.016 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.862 -3.463 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.842 -1.423 -3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.085 -1.482 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.385 -3.669 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.267 -3.343 -3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.678 -2.086 -4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.405 -0.881 -4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.455 -1.824 -6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.569 -3.176 -6.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.354 -1.454 -8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.428 -1.617 -7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.349 -0.307 -7.114 1.00 0.00 H new ATOM 582 N ARG A 36 -0.395 -2.857 -2.025 1.00 0.00 N ATOM 583 CA ARG A 36 0.534 -2.165 -1.085 1.00 0.00 C ATOM 584 C ARG A 36 1.665 -1.537 -1.900 1.00 0.00 C ATOM 585 O ARG A 36 2.421 -2.228 -2.553 1.00 0.00 O ATOM 586 CB ARG A 36 1.123 -3.172 -0.091 1.00 0.00 C ATOM 587 CG ARG A 36 0.171 -4.358 0.075 1.00 0.00 C ATOM 588 CD ARG A 36 0.286 -4.907 1.498 1.00 0.00 C ATOM 589 NE ARG A 36 0.527 -6.376 1.442 1.00 0.00 N ATOM 590 CZ ARG A 36 0.604 -7.068 2.545 1.00 0.00 C ATOM 591 NH1 ARG A 36 0.898 -6.472 3.669 1.00 0.00 N ATOM 592 NH2 ARG A 36 0.388 -8.354 2.524 1.00 0.00 N ATOM 0 H ARG A 36 -0.035 -3.717 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.007 -1.399 -0.530 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.093 -3.520 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.289 -2.690 0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.854 -4.046 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.414 -5.137 -0.648 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.102 -4.413 2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.627 -4.698 2.056 1.00 0.00 H new ATOM 0 HE ARG A 36 0.632 -6.841 0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.067 -5.466 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.958 -7.012 4.532 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.159 -8.818 1.645 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.448 -8.895 3.386 1.00 0.00 H new ATOM 606 N GLY A 37 1.787 -0.236 -1.886 1.00 0.00 N ATOM 607 CA GLY A 37 2.872 0.401 -2.686 1.00 0.00 C ATOM 608 C GLY A 37 3.162 1.814 -2.176 1.00 0.00 C ATOM 609 O GLY A 37 3.193 2.065 -0.987 1.00 0.00 O ATOM 0 H GLY A 37 1.191 0.405 -1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.776 -0.205 -2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.581 0.440 -3.736 1.00 0.00 H new ATOM 613 N CYS A 38 3.392 2.736 -3.074 1.00 0.00 N ATOM 614 CA CYS A 38 3.701 4.132 -2.654 1.00 0.00 C ATOM 615 C CYS A 38 2.755 5.114 -3.351 1.00 0.00 C ATOM 616 O CYS A 38 2.297 4.880 -4.452 1.00 0.00 O ATOM 617 CB CYS A 38 5.139 4.464 -3.048 1.00 0.00 C ATOM 618 SG CYS A 38 6.146 4.666 -1.559 1.00 0.00 S ATOM 0 H CYS A 38 3.379 2.581 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 38 3.575 4.217 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.549 3.669 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.162 5.378 -3.641 1.00 0.00 H new ATOM 623 N ILE A 39 2.463 6.213 -2.712 1.00 0.00 N ATOM 624 CA ILE A 39 1.558 7.220 -3.312 1.00 0.00 C ATOM 625 C ILE A 39 1.780 8.566 -2.613 1.00 0.00 C ATOM 626 O ILE A 39 2.456 8.650 -1.602 1.00 0.00 O ATOM 627 CB ILE A 39 0.120 6.759 -3.108 1.00 0.00 C ATOM 628 CG1 ILE A 39 -0.830 7.672 -3.877 1.00 0.00 C ATOM 629 CG2 ILE A 39 -0.227 6.799 -1.619 1.00 0.00 C ATOM 630 CD1 ILE A 39 -2.220 7.053 -3.855 1.00 0.00 C ATOM 0 H ILE A 39 2.820 6.455 -1.788 1.00 0.00 H new ATOM 0 HA ILE A 39 1.759 7.332 -4.377 1.00 0.00 H new ATOM 0 HB ILE A 39 0.016 5.739 -3.477 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.850 8.664 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.487 7.796 -4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.256 6.469 -1.476 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.445 6.139 -1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.118 7.818 -1.247 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.912 7.694 -4.401 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.188 6.070 -4.325 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.557 6.951 -2.823 1.00 0.00 H new ATOM 642 N ASP A 40 1.214 9.619 -3.138 1.00 0.00 N ATOM 643 CA ASP A 40 1.381 10.958 -2.505 1.00 0.00 C ATOM 644 C ASP A 40 0.062 11.350 -1.837 1.00 0.00 C ATOM 645 O ASP A 40 -0.203 12.507 -1.574 1.00 0.00 O ATOM 646 CB ASP A 40 1.746 11.984 -3.577 1.00 0.00 C ATOM 647 CG ASP A 40 2.978 11.499 -4.343 1.00 0.00 C ATOM 648 OD1 ASP A 40 4.075 11.700 -3.849 1.00 0.00 O ATOM 649 OD2 ASP A 40 2.804 10.933 -5.410 1.00 0.00 O ATOM 0 H ASP A 40 0.641 9.609 -3.982 1.00 0.00 H new ATOM 0 HA ASP A 40 2.176 10.926 -1.760 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.910 12.124 -4.262 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.947 12.952 -3.117 1.00 0.00 H new ATOM 654 N VAL A 41 -0.760 10.378 -1.566 1.00 0.00 N ATOM 655 CA VAL A 41 -2.074 10.637 -0.918 1.00 0.00 C ATOM 656 C VAL A 41 -2.833 9.311 -0.848 1.00 0.00 C ATOM 657 O VAL A 41 -2.420 8.329 -1.429 1.00 0.00 O ATOM 658 CB VAL A 41 -2.871 11.652 -1.742 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.155 11.074 -3.129 1.00 0.00 C ATOM 660 CG2 VAL A 41 -4.193 11.958 -1.034 1.00 0.00 C ATOM 0 H VAL A 41 -0.573 9.396 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.930 11.045 0.083 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.293 12.571 -1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.722 11.797 -3.715 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.213 10.858 -3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.732 10.155 -3.029 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.761 12.681 -1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.771 11.040 -0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.990 12.372 -0.046 1.00 0.00 H new ATOM 670 N CYS A 42 -3.926 9.255 -0.143 1.00 0.00 N ATOM 671 CA CYS A 42 -4.669 7.965 -0.054 1.00 0.00 C ATOM 672 C CYS A 42 -6.163 8.190 -0.315 1.00 0.00 C ATOM 673 O CYS A 42 -6.980 7.973 0.556 1.00 0.00 O ATOM 674 CB CYS A 42 -4.473 7.372 1.342 1.00 0.00 C ATOM 675 SG CYS A 42 -2.729 7.510 1.812 1.00 0.00 S ATOM 0 H CYS A 42 -4.335 10.035 0.371 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.285 7.277 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -5.099 7.897 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.783 6.327 1.352 1.00 0.00 H new ATOM 680 N PRO A 43 -6.471 8.615 -1.514 1.00 0.00 N ATOM 681 CA PRO A 43 -7.860 8.875 -1.935 1.00 0.00 C ATOM 682 C PRO A 43 -8.565 7.568 -2.326 1.00 0.00 C ATOM 683 O PRO A 43 -9.001 7.406 -3.448 1.00 0.00 O ATOM 684 CB PRO A 43 -7.695 9.776 -3.162 1.00 0.00 C ATOM 685 CG PRO A 43 -6.273 9.507 -3.713 1.00 0.00 C ATOM 686 CD PRO A 43 -5.463 8.883 -2.561 1.00 0.00 C ATOM 0 HA PRO A 43 -8.464 9.324 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.452 9.551 -3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.815 10.825 -2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.311 8.833 -4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.809 10.432 -4.056 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.963 7.967 -2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.689 9.563 -2.204 1.00 0.00 H new ATOM 694 N LYS A 44 -8.684 6.636 -1.418 1.00 0.00 N ATOM 695 CA LYS A 44 -9.364 5.352 -1.762 1.00 0.00 C ATOM 696 C LYS A 44 -10.324 4.954 -0.636 1.00 0.00 C ATOM 697 O LYS A 44 -10.686 5.759 0.199 1.00 0.00 O ATOM 698 CB LYS A 44 -8.316 4.251 -1.952 1.00 0.00 C ATOM 699 CG LYS A 44 -8.423 3.680 -3.369 1.00 0.00 C ATOM 700 CD LYS A 44 -8.194 4.795 -4.393 1.00 0.00 C ATOM 701 CE LYS A 44 -6.887 5.528 -4.075 1.00 0.00 C ATOM 702 NZ LYS A 44 -5.748 4.568 -4.134 1.00 0.00 N ATOM 0 H LYS A 44 -8.343 6.706 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.927 5.482 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.317 4.653 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.468 3.460 -1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.687 2.888 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.406 3.232 -3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.152 4.376 -5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.029 5.496 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.730 6.338 -4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.944 5.980 -3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.850 5.092 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.798 3.920 -3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.800 4.021 -5.017 1.00 0.00 H new ATOM 716 N SER A 45 -10.741 3.715 -0.609 1.00 0.00 N ATOM 717 CA SER A 45 -11.679 3.262 0.458 1.00 0.00 C ATOM 718 C SER A 45 -13.067 3.863 0.210 1.00 0.00 C ATOM 719 O SER A 45 -13.212 5.052 0.006 1.00 0.00 O ATOM 720 CB SER A 45 -11.149 3.713 1.824 1.00 0.00 C ATOM 721 OG SER A 45 -12.055 4.641 2.409 1.00 0.00 O ATOM 0 H SER A 45 -10.471 2.997 -1.281 1.00 0.00 H new ATOM 0 HA SER A 45 -11.755 2.175 0.443 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.024 2.851 2.479 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.167 4.172 1.710 1.00 0.00 H new ATOM 0 HG SER A 45 -12.100 5.448 1.855 1.00 0.00 H new ATOM 727 N SER A 46 -14.090 3.049 0.223 1.00 0.00 N ATOM 728 CA SER A 46 -15.464 3.574 -0.013 1.00 0.00 C ATOM 729 C SER A 46 -16.458 2.409 -0.092 1.00 0.00 C ATOM 730 O SER A 46 -16.899 1.893 0.915 1.00 0.00 O ATOM 731 CB SER A 46 -15.489 4.366 -1.322 1.00 0.00 C ATOM 732 OG SER A 46 -14.743 3.666 -2.308 1.00 0.00 O ATOM 0 H SER A 46 -14.032 2.044 0.387 1.00 0.00 H new ATOM 0 HA SER A 46 -15.748 4.229 0.811 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.517 4.504 -1.657 1.00 0.00 H new ATOM 0 HB3 SER A 46 -15.068 5.359 -1.168 1.00 0.00 H new ATOM 0 HG SER A 46 -14.758 4.170 -3.148 1.00 0.00 H new ATOM 738 N LEU A 47 -16.818 1.993 -1.277 1.00 0.00 N ATOM 739 CA LEU A 47 -17.786 0.868 -1.409 1.00 0.00 C ATOM 740 C LEU A 47 -17.200 -0.398 -0.783 1.00 0.00 C ATOM 741 O LEU A 47 -17.850 -1.085 -0.021 1.00 0.00 O ATOM 742 CB LEU A 47 -18.069 0.615 -2.892 1.00 0.00 C ATOM 743 CG LEU A 47 -19.221 1.507 -3.356 1.00 0.00 C ATOM 744 CD1 LEU A 47 -18.962 1.973 -4.789 1.00 0.00 C ATOM 745 CD2 LEU A 47 -20.528 0.713 -3.311 1.00 0.00 C ATOM 0 H LEU A 47 -16.483 2.384 -2.158 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.712 1.128 -0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -17.176 0.821 -3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -18.322 -0.433 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 47 -19.295 2.374 -2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -19.784 2.609 -5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -18.030 2.537 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -18.888 1.106 -5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -21.351 1.347 -3.641 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -20.451 -0.153 -3.969 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.715 0.378 -2.291 1.00 0.00 H new ATOM 757 N LEU A 48 -15.977 -0.713 -1.104 1.00 0.00 N ATOM 758 CA LEU A 48 -15.346 -1.941 -0.536 1.00 0.00 C ATOM 759 C LEU A 48 -13.824 -1.807 -0.585 1.00 0.00 C ATOM 760 O LEU A 48 -13.188 -2.221 -1.533 1.00 0.00 O ATOM 761 CB LEU A 48 -15.766 -3.160 -1.365 1.00 0.00 C ATOM 762 CG LEU A 48 -17.227 -3.510 -1.073 1.00 0.00 C ATOM 763 CD1 LEU A 48 -17.625 -4.748 -1.879 1.00 0.00 C ATOM 764 CD2 LEU A 48 -17.393 -3.803 0.420 1.00 0.00 C ATOM 0 H LEU A 48 -15.385 -0.174 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.670 -2.066 0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.639 -2.950 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -15.125 -4.010 -1.129 1.00 0.00 H new ATOM 0 HG LEU A 48 -17.864 -2.671 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -18.665 -4.998 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -17.506 -4.543 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -16.987 -5.586 -1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -18.433 -4.052 0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -16.756 -4.642 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -17.108 -2.923 0.997 1.00 0.00 H new ATOM 776 N VAL A 49 -13.230 -1.240 0.428 1.00 0.00 N ATOM 777 CA VAL A 49 -11.749 -1.098 0.421 1.00 0.00 C ATOM 778 C VAL A 49 -11.298 -0.206 1.582 1.00 0.00 C ATOM 779 O VAL A 49 -11.954 0.748 1.950 1.00 0.00 O ATOM 780 CB VAL A 49 -11.305 -0.483 -0.912 1.00 0.00 C ATOM 781 CG1 VAL A 49 -12.248 0.659 -1.284 1.00 0.00 C ATOM 782 CG2 VAL A 49 -9.877 0.059 -0.785 1.00 0.00 C ATOM 0 H VAL A 49 -13.702 -0.872 1.254 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.293 -2.081 0.539 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.332 -1.249 -1.687 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.933 1.097 -2.231 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.264 0.275 -1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -12.221 1.421 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.567 0.495 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -9.846 0.823 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.201 -0.755 -0.521 1.00 0.00 H new ATOM 792 N LYS A 50 -10.163 -0.515 2.141 1.00 0.00 N ATOM 793 CA LYS A 50 -9.614 0.292 3.262 1.00 0.00 C ATOM 794 C LYS A 50 -8.100 0.393 3.065 1.00 0.00 C ATOM 795 O LYS A 50 -7.415 -0.604 2.933 1.00 0.00 O ATOM 796 CB LYS A 50 -9.924 -0.392 4.596 1.00 0.00 C ATOM 797 CG LYS A 50 -11.361 -0.065 5.013 1.00 0.00 C ATOM 798 CD LYS A 50 -11.496 -0.187 6.532 1.00 0.00 C ATOM 799 CE LYS A 50 -12.478 -1.311 6.871 1.00 0.00 C ATOM 800 NZ LYS A 50 -13.129 -1.026 8.182 1.00 0.00 N ATOM 0 H LYS A 50 -9.583 -1.307 1.863 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.063 1.285 3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.797 -1.471 4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.226 -0.054 5.362 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.622 0.944 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.057 -0.744 4.520 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.523 -0.393 6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.847 0.755 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.233 -1.397 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.954 -2.266 6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.796 -1.790 8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.403 -0.965 8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.643 -0.123 8.126 1.00 0.00 H new ATOM 814 N TYR A 51 -7.575 1.585 3.007 1.00 0.00 N ATOM 815 CA TYR A 51 -6.111 1.738 2.779 1.00 0.00 C ATOM 816 C TYR A 51 -5.420 2.295 4.025 1.00 0.00 C ATOM 817 O TYR A 51 -5.962 3.113 4.743 1.00 0.00 O ATOM 818 CB TYR A 51 -5.887 2.703 1.613 1.00 0.00 C ATOM 819 CG TYR A 51 -6.400 4.071 1.992 1.00 0.00 C ATOM 820 CD1 TYR A 51 -5.678 4.865 2.890 1.00 0.00 C ATOM 821 CD2 TYR A 51 -7.600 4.545 1.447 1.00 0.00 C ATOM 822 CE1 TYR A 51 -6.154 6.133 3.244 1.00 0.00 C ATOM 823 CE2 TYR A 51 -8.076 5.814 1.801 1.00 0.00 C ATOM 824 CZ TYR A 51 -7.353 6.607 2.700 1.00 0.00 C ATOM 825 OH TYR A 51 -7.822 7.857 3.049 1.00 0.00 O ATOM 0 H TYR A 51 -8.094 2.457 3.107 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.689 0.759 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -4.826 2.755 1.368 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.403 2.342 0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.753 4.499 3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.158 3.932 0.754 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.596 6.745 3.937 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -9.001 6.181 1.380 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.709 8.471 2.294 1.00 0.00 H new ATOM 835 N VAL A 52 -4.213 1.865 4.269 1.00 0.00 N ATOM 836 CA VAL A 52 -3.452 2.369 5.446 1.00 0.00 C ATOM 837 C VAL A 52 -2.100 2.895 4.953 1.00 0.00 C ATOM 838 O VAL A 52 -1.244 2.142 4.547 1.00 0.00 O ATOM 839 CB VAL A 52 -3.233 1.227 6.440 1.00 0.00 C ATOM 840 CG1 VAL A 52 -2.286 1.687 7.548 1.00 0.00 C ATOM 841 CG2 VAL A 52 -4.576 0.825 7.053 1.00 0.00 C ATOM 0 H VAL A 52 -3.717 1.180 3.698 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.005 3.166 5.943 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.796 0.373 5.922 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.131 0.872 8.255 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.330 1.976 7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.721 2.541 8.067 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.423 0.011 7.762 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.010 1.680 7.570 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.252 0.497 6.264 1.00 0.00 H new ATOM 851 N CYS A 53 -1.903 4.183 4.972 1.00 0.00 N ATOM 852 CA CYS A 53 -0.604 4.737 4.477 1.00 0.00 C ATOM 853 C CYS A 53 0.310 5.044 5.665 1.00 0.00 C ATOM 854 O CYS A 53 -0.119 5.079 6.801 1.00 0.00 O ATOM 855 CB CYS A 53 -0.822 6.029 3.657 1.00 0.00 C ATOM 856 SG CYS A 53 -2.586 6.446 3.524 1.00 0.00 S ATOM 0 H CYS A 53 -2.576 4.874 5.305 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.143 3.990 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.287 6.854 4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.401 5.903 2.660 1.00 0.00 H new ATOM 861 N CYS A 54 1.573 5.259 5.409 1.00 0.00 N ATOM 862 CA CYS A 54 2.525 5.555 6.516 1.00 0.00 C ATOM 863 C CYS A 54 3.775 6.231 5.942 1.00 0.00 C ATOM 864 O CYS A 54 4.277 5.848 4.904 1.00 0.00 O ATOM 865 CB CYS A 54 2.914 4.243 7.209 1.00 0.00 C ATOM 866 SG CYS A 54 4.345 4.510 8.287 1.00 0.00 S ATOM 0 H CYS A 54 1.987 5.242 4.477 1.00 0.00 H new ATOM 0 HA CYS A 54 2.057 6.222 7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.074 3.868 7.793 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.148 3.484 6.463 1.00 0.00 H new ATOM 871 N ASN A 55 4.281 7.232 6.609 1.00 0.00 N ATOM 872 CA ASN A 55 5.497 7.929 6.101 1.00 0.00 C ATOM 873 C ASN A 55 6.604 7.850 7.153 1.00 0.00 C ATOM 874 O ASN A 55 7.228 8.838 7.487 1.00 0.00 O ATOM 875 CB ASN A 55 5.164 9.397 5.823 1.00 0.00 C ATOM 876 CG ASN A 55 6.350 10.071 5.131 1.00 0.00 C ATOM 877 OD1 ASN A 55 6.729 9.692 4.041 1.00 0.00 O ATOM 878 ND2 ASN A 55 6.956 11.064 5.723 1.00 0.00 N ATOM 0 H ASN A 55 3.905 7.598 7.484 1.00 0.00 H new ATOM 0 HA ASN A 55 5.833 7.451 5.181 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.276 9.466 5.194 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.935 9.911 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 55 7.747 11.521 5.270 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.638 11.383 6.638 1.00 0.00 H new ATOM 885 N THR A 56 6.852 6.683 7.682 1.00 0.00 N ATOM 886 CA THR A 56 7.916 6.546 8.715 1.00 0.00 C ATOM 887 C THR A 56 9.044 5.662 8.179 1.00 0.00 C ATOM 888 O THR A 56 10.132 5.638 8.720 1.00 0.00 O ATOM 889 CB THR A 56 7.325 5.912 9.977 1.00 0.00 C ATOM 890 OG1 THR A 56 6.006 6.400 10.178 1.00 0.00 O ATOM 891 CG2 THR A 56 8.193 6.272 11.183 1.00 0.00 C ATOM 0 H THR A 56 6.364 5.820 7.443 1.00 0.00 H new ATOM 0 HA THR A 56 8.314 7.532 8.956 1.00 0.00 H new ATOM 0 HB THR A 56 7.297 4.829 9.861 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.377 5.873 9.642 1.00 0.00 H new ATOM 0 HG21 THR A 56 7.772 5.821 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.205 5.897 11.028 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.222 7.355 11.300 1.00 0.00 H new ATOM 899 N ASP A 57 8.793 4.937 7.121 1.00 0.00 N ATOM 900 CA ASP A 57 9.849 4.053 6.544 1.00 0.00 C ATOM 901 C ASP A 57 9.937 2.760 7.357 1.00 0.00 C ATOM 902 O ASP A 57 9.920 2.774 8.572 1.00 0.00 O ATOM 903 CB ASP A 57 11.201 4.770 6.577 1.00 0.00 C ATOM 904 CG ASP A 57 12.061 4.295 5.404 1.00 0.00 C ATOM 905 OD1 ASP A 57 11.862 4.794 4.309 1.00 0.00 O ATOM 906 OD2 ASP A 57 12.903 3.439 5.621 1.00 0.00 O ATOM 0 H ASP A 57 7.899 4.919 6.630 1.00 0.00 H new ATOM 0 HA ASP A 57 9.592 3.816 5.511 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.054 5.849 6.520 1.00 0.00 H new ATOM 0 HB3 ASP A 57 11.709 4.567 7.520 1.00 0.00 H new ATOM 911 N ARG A 58 10.027 1.640 6.693 1.00 0.00 N ATOM 912 CA ARG A 58 10.112 0.343 7.422 1.00 0.00 C ATOM 913 C ARG A 58 8.833 0.133 8.232 1.00 0.00 C ATOM 914 O ARG A 58 8.757 -0.737 9.077 1.00 0.00 O ATOM 915 CB ARG A 58 11.317 0.360 8.365 1.00 0.00 C ATOM 916 CG ARG A 58 11.837 -1.066 8.552 1.00 0.00 C ATOM 917 CD ARG A 58 12.571 -1.511 7.286 1.00 0.00 C ATOM 918 NE ARG A 58 12.399 -2.979 7.100 1.00 0.00 N ATOM 919 CZ ARG A 58 13.118 -3.815 7.799 1.00 0.00 C ATOM 920 NH1 ARG A 58 12.820 -4.046 9.048 1.00 0.00 N ATOM 921 NH2 ARG A 58 14.135 -4.419 7.249 1.00 0.00 N ATOM 0 H ARG A 58 10.045 1.567 5.676 1.00 0.00 H new ATOM 0 HA ARG A 58 10.228 -0.469 6.705 1.00 0.00 H new ATOM 0 HB2 ARG A 58 12.103 0.995 7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.033 0.784 9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 58 12.509 -1.110 9.409 1.00 0.00 H new ATOM 0 HG3 ARG A 58 11.008 -1.742 8.761 1.00 0.00 H new ATOM 0 HD2 ARG A 58 12.181 -0.976 6.420 1.00 0.00 H new ATOM 0 HD3 ARG A 58 13.630 -1.265 7.362 1.00 0.00 H new ATOM 0 HE ARG A 58 11.719 -3.331 6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.025 -3.573 9.478 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.382 -4.699 9.594 1.00 0.00 H new ATOM 0 HH21 ARG A 58 14.369 -4.238 6.273 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.697 -5.072 7.795 1.00 0.00 H new ATOM 935 N CYS A 59 7.826 0.919 7.975 1.00 0.00 N ATOM 936 CA CYS A 59 6.549 0.765 8.723 1.00 0.00 C ATOM 937 C CYS A 59 5.516 0.087 7.820 1.00 0.00 C ATOM 938 O CYS A 59 4.414 -0.209 8.237 1.00 0.00 O ATOM 939 CB CYS A 59 6.034 2.143 9.143 1.00 0.00 C ATOM 940 SG CYS A 59 5.693 3.137 7.668 1.00 0.00 S ATOM 0 H CYS A 59 7.833 1.663 7.277 1.00 0.00 H new ATOM 0 HA CYS A 59 6.716 0.156 9.611 1.00 0.00 H new ATOM 0 HB2 CYS A 59 5.129 2.038 9.741 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.773 2.644 9.769 1.00 0.00 H new ATOM 945 N ASN A 60 5.863 -0.159 6.585 1.00 0.00 N ATOM 946 CA ASN A 60 4.897 -0.815 5.659 1.00 0.00 C ATOM 947 C ASN A 60 5.223 -2.307 5.555 1.00 0.00 C ATOM 948 O ASN A 60 6.384 -2.629 5.366 1.00 0.00 O ATOM 949 CB ASN A 60 5.000 -0.172 4.274 1.00 0.00 C ATOM 950 CG ASN A 60 4.138 -0.956 3.282 1.00 0.00 C ATOM 951 OD1 ASN A 60 4.265 -2.158 3.168 1.00 0.00 O ATOM 952 ND2 ASN A 60 3.261 -0.320 2.555 1.00 0.00 N ATOM 953 OXT ASN A 60 4.304 -3.102 5.665 1.00 0.00 O ATOM 0 H ASN A 60 6.771 0.066 6.179 1.00 0.00 H new ATOM 0 HA ASN A 60 3.884 -0.690 6.042 1.00 0.00 H new ATOM 0 HB2 ASN A 60 4.670 0.866 4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 60 6.038 -0.163 3.942 1.00 0.00 H new ATOM 0 HD21 ASN A 60 2.682 -0.833 1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.155 0.690 2.651 1.00 0.00 H new