USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 72 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 75 THR OG1 : rot -75:sc= -0.683 USER MOD Single : A 78 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.5!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0567 USER MOD Single : A 91 HIS : no HD1:sc= -0.329 X(o=-0.33,f=-0.55) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 THR OG1 : rot 75:sc= 0.303 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= -4! C(o=-4!,f=-10!) USER MOD Single : A 111 SER OG : rot -63:sc= 1.12 USER MOD Single : A 119 ASN :FLIP amide:sc= 0.39 F(o=-0.77,f=0.39) USER MOD Single : A 120 SER OG : rot 180:sc=-0.00348 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.991 -10.651 0.973 1.00 0.00 N ATOM 2 CA LEU A 71 17.239 -10.974 -0.427 1.00 0.00 C ATOM 3 C LEU A 71 17.826 -9.778 -1.169 1.00 0.00 C ATOM 4 O LEU A 71 17.598 -8.629 -0.792 1.00 0.00 O ATOM 5 CB LEU A 71 15.942 -11.422 -1.106 1.00 0.00 C ATOM 6 CG LEU A 71 16.113 -12.484 -2.192 1.00 0.00 C ATOM 7 CD1 LEU A 71 14.889 -13.385 -2.258 1.00 0.00 C ATOM 8 CD2 LEU A 71 16.368 -11.829 -3.543 1.00 0.00 C ATOM 0 HA LEU A 71 17.962 -11.789 -0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.266 -11.809 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.460 -10.549 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 71 16.977 -13.098 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 71 15.030 -14.134 -3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 71 14.751 -13.882 -1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 71 14.008 -12.786 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 71 16.487 -12.600 -4.304 1.00 0.00 H new ATOM 0 HD22 LEU A 71 15.524 -11.190 -3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 71 17.276 -11.228 -3.490 1.00 0.00 H new ATOM 20 N SER A 72 18.584 -10.055 -2.224 1.00 0.00 N ATOM 21 CA SER A 72 19.203 -9.000 -3.019 1.00 0.00 C ATOM 22 C SER A 72 18.407 -8.746 -4.295 1.00 0.00 C ATOM 23 O SER A 72 18.123 -9.673 -5.054 1.00 0.00 O ATOM 24 CB SER A 72 20.645 -9.373 -3.368 1.00 0.00 C ATOM 25 OG SER A 72 20.828 -10.779 -3.346 1.00 0.00 O ATOM 0 H SER A 72 18.785 -11.001 -2.549 1.00 0.00 H new ATOM 0 HA SER A 72 19.207 -8.086 -2.425 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.895 -8.986 -4.356 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.327 -8.903 -2.659 1.00 0.00 H new ATOM 0 HG SER A 72 21.757 -10.992 -3.574 1.00 0.00 H new ATOM 31 N CYS A 73 18.045 -7.488 -4.525 1.00 0.00 N ATOM 32 CA CYS A 73 17.278 -7.117 -5.709 1.00 0.00 C ATOM 33 C CYS A 73 17.981 -6.016 -6.497 1.00 0.00 C ATOM 34 O CYS A 73 18.855 -5.326 -5.975 1.00 0.00 O ATOM 35 CB CYS A 73 15.875 -6.659 -5.311 1.00 0.00 C ATOM 36 SG CYS A 73 15.850 -5.279 -4.120 1.00 0.00 S ATOM 0 H CYS A 73 18.270 -6.708 -3.907 1.00 0.00 H new ATOM 0 HA CYS A 73 17.199 -7.997 -6.347 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.334 -6.359 -6.209 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.337 -7.504 -4.882 1.00 0.00 H new ATOM 41 N LEU A 74 17.588 -5.858 -7.758 1.00 0.00 N ATOM 42 CA LEU A 74 18.175 -4.840 -8.621 1.00 0.00 C ATOM 43 C LEU A 74 17.238 -3.646 -8.767 1.00 0.00 C ATOM 44 O LEU A 74 16.092 -3.790 -9.191 1.00 0.00 O ATOM 45 CB LEU A 74 18.489 -5.430 -9.996 1.00 0.00 C ATOM 46 CG LEU A 74 19.770 -6.265 -10.065 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.504 -7.687 -9.597 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.331 -6.262 -11.478 1.00 0.00 C ATOM 0 H LEU A 74 16.865 -6.423 -8.204 1.00 0.00 H new ATOM 0 HA LEU A 74 19.101 -4.496 -8.161 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.650 -6.053 -10.308 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.565 -4.615 -10.716 1.00 0.00 H new ATOM 0 HG LEU A 74 20.510 -5.818 -9.401 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.425 -8.267 -9.653 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.147 -7.670 -8.567 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.748 -8.145 -10.235 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.242 -6.860 -11.509 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.595 -6.685 -12.162 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.559 -5.239 -11.777 1.00 0.00 H new ATOM 60 N THR A 75 17.737 -2.468 -8.412 1.00 0.00 N ATOM 61 CA THR A 75 16.951 -1.243 -8.501 1.00 0.00 C ATOM 62 C THR A 75 16.618 -0.921 -9.954 1.00 0.00 C ATOM 63 O THR A 75 17.214 -1.483 -10.872 1.00 0.00 O ATOM 64 CB THR A 75 17.721 -0.082 -7.869 1.00 0.00 C ATOM 65 OG1 THR A 75 19.101 -0.176 -8.173 1.00 0.00 O ATOM 66 CG2 THR A 75 17.587 -0.025 -6.363 1.00 0.00 C ATOM 0 H THR A 75 18.685 -2.335 -8.059 1.00 0.00 H new ATOM 0 HA THR A 75 16.017 -1.390 -7.959 1.00 0.00 H new ATOM 0 HB THR A 75 17.282 0.822 -8.291 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.508 -0.883 -7.630 1.00 0.00 H new ATOM 0 HG21 THR A 75 18.157 0.821 -5.979 1.00 0.00 H new ATOM 0 HG22 THR A 75 16.537 0.093 -6.095 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.970 -0.948 -5.928 1.00 0.00 H new ATOM 74 N PRO A 76 15.659 -0.006 -10.190 1.00 0.00 N ATOM 75 CA PRO A 76 15.261 0.388 -11.544 1.00 0.00 C ATOM 76 C PRO A 76 16.460 0.769 -12.407 1.00 0.00 C ATOM 77 O PRO A 76 16.410 0.677 -13.632 1.00 0.00 O ATOM 78 CB PRO A 76 14.345 1.603 -11.324 1.00 0.00 C ATOM 79 CG PRO A 76 14.508 1.979 -9.888 1.00 0.00 C ATOM 80 CD PRO A 76 14.890 0.719 -9.170 1.00 0.00 C ATOM 0 HA PRO A 76 14.772 -0.429 -12.075 1.00 0.00 H new ATOM 0 HB2 PRO A 76 14.625 2.428 -11.979 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.307 1.356 -11.549 1.00 0.00 H new ATOM 0 HG2 PRO A 76 15.276 2.743 -9.770 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.583 2.392 -9.486 1.00 0.00 H new ATOM 0 HD2 PRO A 76 15.486 0.923 -8.281 1.00 0.00 H new ATOM 0 HD3 PRO A 76 14.015 0.156 -8.845 1.00 0.00 H new ATOM 88 N ASP A 77 17.541 1.191 -11.756 1.00 0.00 N ATOM 89 CA ASP A 77 18.757 1.581 -12.462 1.00 0.00 C ATOM 90 C ASP A 77 19.773 0.436 -12.488 1.00 0.00 C ATOM 91 O ASP A 77 20.922 0.626 -12.889 1.00 0.00 O ATOM 92 CB ASP A 77 19.377 2.816 -11.806 1.00 0.00 C ATOM 93 CG ASP A 77 19.287 4.046 -12.688 1.00 0.00 C ATOM 94 OD1 ASP A 77 18.289 4.173 -13.429 1.00 0.00 O ATOM 95 OD2 ASP A 77 20.211 4.884 -12.635 1.00 0.00 O ATOM 0 H ASP A 77 17.599 1.271 -10.741 1.00 0.00 H new ATOM 0 HA ASP A 77 18.486 1.820 -13.491 1.00 0.00 H new ATOM 0 HB2 ASP A 77 18.873 3.013 -10.860 1.00 0.00 H new ATOM 0 HB3 ASP A 77 20.423 2.614 -11.574 1.00 0.00 H new ATOM 100 N ASN A 78 19.344 -0.750 -12.059 1.00 0.00 N ATOM 101 CA ASN A 78 20.213 -1.923 -12.035 1.00 0.00 C ATOM 102 C ASN A 78 21.324 -1.762 -11.004 1.00 0.00 C ATOM 103 O ASN A 78 22.472 -2.139 -11.248 1.00 0.00 O ATOM 104 CB ASN A 78 20.816 -2.173 -13.420 1.00 0.00 C ATOM 105 CG ASN A 78 19.761 -2.229 -14.507 1.00 0.00 C ATOM 106 OD1 ASN A 78 19.237 -1.199 -14.933 1.00 0.00 O ATOM 107 ND2 ASN A 78 19.443 -3.435 -14.964 1.00 0.00 N ATOM 0 H ASN A 78 18.397 -0.923 -11.723 1.00 0.00 H new ATOM 0 HA ASN A 78 19.605 -2.783 -11.753 1.00 0.00 H new ATOM 0 HB2 ASN A 78 21.530 -1.382 -13.651 1.00 0.00 H new ATOM 0 HB3 ASN A 78 21.372 -3.111 -13.408 1.00 0.00 H new ATOM 0 HD21 ASN A 78 18.740 -3.534 -15.696 1.00 0.00 H new ATOM 0 HD22 ASN A 78 19.902 -4.262 -14.583 1.00 0.00 H new ATOM 114 N LYS A 79 20.976 -1.210 -9.847 1.00 0.00 N ATOM 115 CA LYS A 79 21.943 -1.012 -8.775 1.00 0.00 C ATOM 116 C LYS A 79 21.740 -2.055 -7.676 1.00 0.00 C ATOM 117 O LYS A 79 20.622 -2.247 -7.198 1.00 0.00 O ATOM 118 CB LYS A 79 21.814 0.396 -8.190 1.00 0.00 C ATOM 119 CG LYS A 79 23.124 0.958 -7.662 1.00 0.00 C ATOM 120 CD LYS A 79 23.639 2.094 -8.531 1.00 0.00 C ATOM 121 CE LYS A 79 24.848 2.772 -7.907 1.00 0.00 C ATOM 122 NZ LYS A 79 24.524 4.141 -7.413 1.00 0.00 N ATOM 0 H LYS A 79 20.032 -0.892 -9.628 1.00 0.00 H new ATOM 0 HA LYS A 79 22.944 -1.128 -9.191 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.424 1.065 -8.957 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.083 0.379 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 79 22.982 1.316 -6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 79 23.870 0.164 -7.621 1.00 0.00 H new ATOM 0 HD2 LYS A 79 23.905 1.708 -9.515 1.00 0.00 H new ATOM 0 HD3 LYS A 79 22.846 2.827 -8.680 1.00 0.00 H new ATOM 0 HE2 LYS A 79 25.218 2.166 -7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 79 25.650 2.832 -8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 25.374 4.569 -6.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.195 4.728 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 23.776 4.082 -6.693 1.00 0.00 H new ATOM 136 N PRO A 80 22.815 -2.748 -7.264 1.00 0.00 N ATOM 137 CA PRO A 80 22.730 -3.774 -6.221 1.00 0.00 C ATOM 138 C PRO A 80 22.048 -3.264 -4.958 1.00 0.00 C ATOM 139 O PRO A 80 22.471 -2.270 -4.368 1.00 0.00 O ATOM 140 CB PRO A 80 24.192 -4.119 -5.935 1.00 0.00 C ATOM 141 CG PRO A 80 24.919 -3.768 -7.187 1.00 0.00 C ATOM 142 CD PRO A 80 24.189 -2.592 -7.777 1.00 0.00 C ATOM 0 HA PRO A 80 22.133 -4.627 -6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.573 -3.553 -5.085 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.309 -5.175 -5.693 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.958 -3.516 -6.977 1.00 0.00 H new ATOM 0 HG3 PRO A 80 24.929 -4.609 -7.881 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.630 -1.646 -7.462 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.215 -2.609 -8.867 1.00 0.00 H new ATOM 150 N GLY A 81 20.989 -3.953 -4.550 1.00 0.00 N ATOM 151 CA GLY A 81 20.260 -3.562 -3.359 1.00 0.00 C ATOM 152 C GLY A 81 19.716 -4.753 -2.599 1.00 0.00 C ATOM 153 O GLY A 81 20.199 -5.873 -2.759 1.00 0.00 O ATOM 0 H GLY A 81 20.622 -4.778 -5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.917 -2.987 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.436 -2.906 -3.640 1.00 0.00 H new ATOM 157 N LYS A 82 18.706 -4.515 -1.769 1.00 0.00 N ATOM 158 CA LYS A 82 18.097 -5.582 -0.982 1.00 0.00 C ATOM 159 C LYS A 82 16.576 -5.511 -1.055 1.00 0.00 C ATOM 160 O LYS A 82 15.998 -4.430 -1.145 1.00 0.00 O ATOM 161 CB LYS A 82 18.556 -5.495 0.474 1.00 0.00 C ATOM 162 CG LYS A 82 20.065 -5.567 0.642 1.00 0.00 C ATOM 163 CD LYS A 82 20.511 -6.945 1.101 1.00 0.00 C ATOM 164 CE LYS A 82 22.025 -7.069 1.103 1.00 0.00 C ATOM 165 NZ LYS A 82 22.473 -8.411 1.567 1.00 0.00 N ATOM 0 H LYS A 82 18.292 -3.594 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 82 18.417 -6.537 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.195 -4.561 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 82 18.097 -6.305 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 82 20.549 -5.323 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 82 20.387 -4.819 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 82 20.128 -7.137 2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 82 20.084 -7.704 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 82 22.405 -6.887 0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 82 22.451 -6.301 1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 23.512 -8.454 1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 22.132 -8.575 2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 22.088 -9.143 0.936 1.00 0.00 H new ATOM 179 N CYS A 83 15.934 -6.675 -1.017 1.00 0.00 N ATOM 180 CA CYS A 83 14.481 -6.750 -1.080 1.00 0.00 C ATOM 181 C CYS A 83 13.902 -7.183 0.262 1.00 0.00 C ATOM 182 O CYS A 83 14.303 -8.203 0.823 1.00 0.00 O ATOM 183 CB CYS A 83 14.049 -7.728 -2.174 1.00 0.00 C ATOM 184 SG CYS A 83 12.244 -7.887 -2.362 1.00 0.00 S ATOM 0 H CYS A 83 16.399 -7.580 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 83 14.099 -5.757 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.475 -7.405 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.468 -8.710 -1.954 1.00 0.00 H new ATOM 189 N VAL A 84 12.960 -6.397 0.772 1.00 0.00 N ATOM 190 CA VAL A 84 12.325 -6.694 2.050 1.00 0.00 C ATOM 191 C VAL A 84 10.836 -6.370 2.008 1.00 0.00 C ATOM 192 O VAL A 84 10.387 -5.566 1.192 1.00 0.00 O ATOM 193 CB VAL A 84 12.981 -5.907 3.200 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.430 -6.334 3.381 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.889 -4.410 2.943 1.00 0.00 C ATOM 0 H VAL A 84 12.619 -5.549 0.319 1.00 0.00 H new ATOM 0 HA VAL A 84 12.458 -7.761 2.231 1.00 0.00 H new ATOM 0 HB VAL A 84 12.442 -6.129 4.121 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.877 -5.767 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.469 -7.398 3.614 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.983 -6.143 2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.358 -3.870 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.402 -4.169 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.842 -4.118 2.867 1.00 0.00 H new ATOM 205 N ASN A 85 10.071 -7.007 2.891 1.00 0.00 N ATOM 206 CA ASN A 85 8.628 -6.791 2.955 1.00 0.00 C ATOM 207 C ASN A 85 8.295 -5.302 3.022 1.00 0.00 C ATOM 208 O ASN A 85 9.187 -4.457 3.083 1.00 0.00 O ATOM 209 CB ASN A 85 8.039 -7.511 4.170 1.00 0.00 C ATOM 210 CG ASN A 85 7.894 -9.004 3.942 1.00 0.00 C ATOM 211 OD1 ASN A 85 8.884 -9.731 3.871 1.00 0.00 O ATOM 212 ND2 ASN A 85 6.655 -9.467 3.826 1.00 0.00 N ATOM 0 H ASN A 85 10.427 -7.677 3.573 1.00 0.00 H new ATOM 0 HA ASN A 85 8.187 -7.199 2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.678 -7.339 5.036 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.063 -7.085 4.404 1.00 0.00 H new ATOM 0 HD21 ASN A 85 6.495 -10.462 3.671 1.00 0.00 H new ATOM 0 HD22 ASN A 85 5.863 -8.827 3.892 1.00 0.00 H new ATOM 219 N ILE A 86 7.002 -4.993 3.009 1.00 0.00 N ATOM 220 CA ILE A 86 6.543 -3.608 3.067 1.00 0.00 C ATOM 221 C ILE A 86 6.495 -3.092 4.504 1.00 0.00 C ATOM 222 O ILE A 86 6.120 -1.945 4.749 1.00 0.00 O ATOM 223 CB ILE A 86 5.150 -3.462 2.425 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.079 -4.160 3.273 1.00 0.00 C ATOM 225 CG2 ILE A 86 5.170 -4.039 1.020 1.00 0.00 C ATOM 226 CD1 ILE A 86 2.925 -3.258 3.649 1.00 0.00 C ATOM 0 H ILE A 86 6.253 -5.683 2.959 1.00 0.00 H new ATOM 0 HA ILE A 86 7.262 -3.011 2.506 1.00 0.00 H new ATOM 0 HB ILE A 86 4.900 -2.402 2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.694 -5.019 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.541 -4.545 4.183 1.00 0.00 H new ATOM 0 HG21 ILE A 86 4.183 -3.934 0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.903 -3.503 0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.438 -5.095 1.064 1.00 0.00 H new ATOM 0 HD11 ILE A 86 2.206 -3.817 4.248 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.298 -2.412 4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.438 -2.894 2.744 1.00 0.00 H new ATOM 238 N LYS A 87 6.877 -3.943 5.448 1.00 0.00 N ATOM 239 CA LYS A 87 6.880 -3.575 6.859 1.00 0.00 C ATOM 240 C LYS A 87 8.267 -3.758 7.468 1.00 0.00 C ATOM 241 O LYS A 87 8.409 -3.904 8.681 1.00 0.00 O ATOM 242 CB LYS A 87 5.854 -4.413 7.627 1.00 0.00 C ATOM 243 CG LYS A 87 4.573 -3.660 7.947 1.00 0.00 C ATOM 244 CD LYS A 87 3.353 -4.563 7.844 1.00 0.00 C ATOM 245 CE LYS A 87 2.063 -3.759 7.829 1.00 0.00 C ATOM 246 NZ LYS A 87 1.405 -3.743 9.164 1.00 0.00 N ATOM 0 H LYS A 87 7.190 -4.896 5.262 1.00 0.00 H new ATOM 0 HA LYS A 87 6.609 -2.522 6.936 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.609 -5.299 7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 87 6.304 -4.761 8.557 1.00 0.00 H new ATOM 0 HG2 LYS A 87 4.636 -3.245 8.953 1.00 0.00 H new ATOM 0 HG3 LYS A 87 4.463 -2.819 7.262 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.419 -5.163 6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 87 3.341 -5.257 8.685 1.00 0.00 H new ATOM 0 HE2 LYS A 87 2.276 -2.737 7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 87 1.380 -4.182 7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 0.529 -3.185 9.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 1.179 -4.717 9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 2.047 -3.316 9.862 1.00 0.00 H new ATOM 260 N LYS A 88 9.285 -3.746 6.616 1.00 0.00 N ATOM 261 CA LYS A 88 10.662 -3.908 7.066 1.00 0.00 C ATOM 262 C LYS A 88 11.526 -2.744 6.592 1.00 0.00 C ATOM 263 O LYS A 88 12.398 -2.269 7.319 1.00 0.00 O ATOM 264 CB LYS A 88 11.238 -5.228 6.550 1.00 0.00 C ATOM 265 CG LYS A 88 12.519 -5.647 7.253 1.00 0.00 C ATOM 266 CD LYS A 88 12.227 -6.364 8.563 1.00 0.00 C ATOM 267 CE LYS A 88 13.152 -5.893 9.674 1.00 0.00 C ATOM 268 NZ LYS A 88 12.486 -5.936 11.005 1.00 0.00 N ATOM 0 H LYS A 88 9.183 -3.626 5.608 1.00 0.00 H new ATOM 0 HA LYS A 88 10.664 -3.921 8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.492 -6.013 6.673 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.432 -5.137 5.481 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.097 -6.301 6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 88 13.133 -4.768 7.447 1.00 0.00 H new ATOM 0 HD2 LYS A 88 11.191 -6.188 8.852 1.00 0.00 H new ATOM 0 HD3 LYS A 88 12.341 -7.439 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 88 14.044 -6.519 9.694 1.00 0.00 H new ATOM 0 HE3 LYS A 88 13.481 -4.875 9.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 13.149 -5.607 11.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 11.649 -5.319 10.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 12.194 -6.912 11.216 1.00 0.00 H new ATOM 282 N CYS A 89 11.275 -2.286 5.369 1.00 0.00 N ATOM 283 CA CYS A 89 12.029 -1.175 4.801 1.00 0.00 C ATOM 284 C CYS A 89 11.627 0.143 5.459 1.00 0.00 C ATOM 285 O CYS A 89 10.487 0.588 5.330 1.00 0.00 O ATOM 286 CB CYS A 89 11.807 -1.095 3.289 1.00 0.00 C ATOM 287 SG CYS A 89 13.187 -0.335 2.374 1.00 0.00 S ATOM 0 H CYS A 89 10.556 -2.667 4.754 1.00 0.00 H new ATOM 0 HA CYS A 89 13.088 -1.350 4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.640 -2.101 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.899 -0.524 3.096 1.00 0.00 H new ATOM 292 N THR A 90 12.569 0.758 6.165 1.00 0.00 N ATOM 293 CA THR A 90 12.314 2.023 6.848 1.00 0.00 C ATOM 294 C THR A 90 11.837 3.088 5.866 1.00 0.00 C ATOM 295 O THR A 90 11.030 3.951 6.215 1.00 0.00 O ATOM 296 CB THR A 90 13.578 2.502 7.564 1.00 0.00 C ATOM 297 OG1 THR A 90 14.739 2.051 6.889 1.00 0.00 O ATOM 298 CG2 THR A 90 13.667 2.030 8.999 1.00 0.00 C ATOM 0 H THR A 90 13.518 0.401 6.280 1.00 0.00 H new ATOM 0 HA THR A 90 11.527 1.857 7.584 1.00 0.00 H new ATOM 0 HB THR A 90 13.518 3.590 7.560 1.00 0.00 H new ATOM 0 HG1 THR A 90 15.536 2.369 7.361 1.00 0.00 H new ATOM 0 HG21 THR A 90 14.587 2.404 9.449 1.00 0.00 H new ATOM 0 HG22 THR A 90 12.810 2.405 9.559 1.00 0.00 H new ATOM 0 HG23 THR A 90 13.668 0.940 9.024 1.00 0.00 H new ATOM 306 N HIS A 91 12.344 3.026 4.639 1.00 0.00 N ATOM 307 CA HIS A 91 11.969 3.989 3.609 1.00 0.00 C ATOM 308 C HIS A 91 10.470 3.939 3.336 1.00 0.00 C ATOM 309 O HIS A 91 9.836 4.971 3.115 1.00 0.00 O ATOM 310 CB HIS A 91 12.749 3.715 2.320 1.00 0.00 C ATOM 311 CG HIS A 91 13.469 4.915 1.790 1.00 0.00 C ATOM 312 ND1 HIS A 91 13.094 6.210 2.083 1.00 0.00 N ATOM 313 CD2 HIS A 91 14.552 5.014 0.981 1.00 0.00 C ATOM 314 CE1 HIS A 91 13.913 7.051 1.476 1.00 0.00 C ATOM 315 NE2 HIS A 91 14.805 6.351 0.802 1.00 0.00 N ATOM 0 H HIS A 91 13.014 2.321 4.334 1.00 0.00 H new ATOM 0 HA HIS A 91 12.217 4.987 3.970 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.472 2.920 2.504 1.00 0.00 H new ATOM 0 HB3 HIS A 91 12.060 3.349 1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 91 15.112 4.194 0.556 1.00 0.00 H new ATOM 0 HE1 HIS A 91 13.861 8.129 1.524 1.00 0.00 H new ATOM 0 HE2 HIS A 91 15.561 6.741 0.239 1.00 0.00 H new ATOM 324 N LEU A 92 9.910 2.736 3.356 1.00 0.00 N ATOM 325 CA LEU A 92 8.484 2.555 3.115 1.00 0.00 C ATOM 326 C LEU A 92 7.666 3.109 4.277 1.00 0.00 C ATOM 327 O LEU A 92 6.602 3.695 4.080 1.00 0.00 O ATOM 328 CB LEU A 92 8.165 1.073 2.901 1.00 0.00 C ATOM 329 CG LEU A 92 7.644 0.718 1.506 1.00 0.00 C ATOM 330 CD1 LEU A 92 6.385 1.511 1.189 1.00 0.00 C ATOM 331 CD2 LEU A 92 8.717 0.975 0.458 1.00 0.00 C ATOM 0 H LEU A 92 10.421 1.872 3.536 1.00 0.00 H new ATOM 0 HA LEU A 92 8.216 3.105 2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.066 0.491 3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.423 0.766 3.638 1.00 0.00 H new ATOM 0 HG LEU A 92 7.393 -0.343 1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 92 6.029 1.246 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 92 5.614 1.279 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 92 6.609 2.577 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 92 8.331 0.718 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 92 8.997 2.028 0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 92 9.592 0.363 0.676 1.00 0.00 H new ATOM 343 N ALA A 93 8.174 2.917 5.488 1.00 0.00 N ATOM 344 CA ALA A 93 7.496 3.398 6.685 1.00 0.00 C ATOM 345 C ALA A 93 7.438 4.921 6.712 1.00 0.00 C ATOM 346 O ALA A 93 6.485 5.505 7.227 1.00 0.00 O ATOM 347 CB ALA A 93 8.193 2.872 7.932 1.00 0.00 C ATOM 0 H ALA A 93 9.053 2.432 5.667 1.00 0.00 H new ATOM 0 HA ALA A 93 6.472 3.024 6.667 1.00 0.00 H new ATOM 0 HB1 ALA A 93 7.677 3.239 8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.176 1.782 7.926 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.226 3.218 7.945 1.00 0.00 H new ATOM 353 N GLU A 94 8.464 5.559 6.160 1.00 0.00 N ATOM 354 CA GLU A 94 8.526 7.016 6.125 1.00 0.00 C ATOM 355 C GLU A 94 7.475 7.586 5.180 1.00 0.00 C ATOM 356 O GLU A 94 6.800 8.563 5.501 1.00 0.00 O ATOM 357 CB GLU A 94 9.921 7.482 5.705 1.00 0.00 C ATOM 358 CG GLU A 94 10.506 8.552 6.613 1.00 0.00 C ATOM 359 CD GLU A 94 11.369 7.973 7.715 1.00 0.00 C ATOM 360 OE1 GLU A 94 10.897 7.057 8.420 1.00 0.00 O ATOM 361 OE2 GLU A 94 12.518 8.437 7.874 1.00 0.00 O ATOM 0 H GLU A 94 9.263 5.092 5.731 1.00 0.00 H new ATOM 0 HA GLU A 94 8.319 7.385 7.129 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.592 6.623 5.690 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.874 7.868 4.687 1.00 0.00 H new ATOM 0 HG2 GLU A 94 11.101 9.244 6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 94 9.695 9.129 7.057 1.00 0.00 H new ATOM 368 N ILE A 95 7.342 6.966 4.014 1.00 0.00 N ATOM 369 CA ILE A 95 6.370 7.410 3.023 1.00 0.00 C ATOM 370 C ILE A 95 4.948 7.124 3.497 1.00 0.00 C ATOM 371 O ILE A 95 4.026 7.893 3.226 1.00 0.00 O ATOM 372 CB ILE A 95 6.604 6.734 1.655 1.00 0.00 C ATOM 373 CG1 ILE A 95 5.625 7.281 0.611 1.00 0.00 C ATOM 374 CG2 ILE A 95 6.475 5.223 1.774 1.00 0.00 C ATOM 375 CD1 ILE A 95 6.270 8.210 -0.394 1.00 0.00 C ATOM 0 H ILE A 95 7.894 6.156 3.732 1.00 0.00 H new ATOM 0 HA ILE A 95 6.501 8.485 2.902 1.00 0.00 H new ATOM 0 HB ILE A 95 7.618 6.964 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 95 5.168 6.446 0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 95 4.822 7.812 1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 95 6.643 4.766 0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 95 7.214 4.849 2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 95 5.475 4.970 2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 95 5.518 8.559 -1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 95 6.703 9.065 0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 95 7.055 7.677 -0.931 1.00 0.00 H new ATOM 387 N GLU A 96 4.781 6.015 4.209 1.00 0.00 N ATOM 388 CA GLU A 96 3.474 5.628 4.726 1.00 0.00 C ATOM 389 C GLU A 96 3.025 6.583 5.827 1.00 0.00 C ATOM 390 O GLU A 96 1.834 6.850 5.983 1.00 0.00 O ATOM 391 CB GLU A 96 3.517 4.196 5.263 1.00 0.00 C ATOM 392 CG GLU A 96 2.142 3.585 5.478 1.00 0.00 C ATOM 393 CD GLU A 96 2.175 2.070 5.504 1.00 0.00 C ATOM 394 OE1 GLU A 96 2.432 1.463 4.443 1.00 0.00 O ATOM 395 OE2 GLU A 96 1.945 1.489 6.586 1.00 0.00 O ATOM 0 H GLU A 96 5.535 5.368 4.441 1.00 0.00 H new ATOM 0 HA GLU A 96 2.756 5.678 3.908 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.078 3.572 4.567 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.061 4.187 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.728 3.952 6.417 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.473 3.917 4.684 1.00 0.00 H new ATOM 402 N GLU A 97 3.987 7.097 6.587 1.00 0.00 N ATOM 403 CA GLU A 97 3.691 8.024 7.673 1.00 0.00 C ATOM 404 C GLU A 97 3.157 9.344 7.126 1.00 0.00 C ATOM 405 O GLU A 97 2.339 10.008 7.763 1.00 0.00 O ATOM 406 CB GLU A 97 4.944 8.278 8.513 1.00 0.00 C ATOM 407 CG GLU A 97 5.104 7.310 9.674 1.00 0.00 C ATOM 408 CD GLU A 97 4.171 7.625 10.827 1.00 0.00 C ATOM 409 OE1 GLU A 97 4.216 8.766 11.331 1.00 0.00 O ATOM 410 OE2 GLU A 97 3.397 6.730 11.225 1.00 0.00 O ATOM 0 H GLU A 97 4.978 6.887 6.471 1.00 0.00 H new ATOM 0 HA GLU A 97 2.925 7.573 8.304 1.00 0.00 H new ATOM 0 HB2 GLU A 97 5.822 8.210 7.871 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.911 9.296 8.901 1.00 0.00 H new ATOM 0 HG2 GLU A 97 4.915 6.295 9.325 1.00 0.00 H new ATOM 0 HG3 GLU A 97 6.135 7.339 10.027 1.00 0.00 H new ATOM 417 N ASP A 98 3.623 9.717 5.939 1.00 0.00 N ATOM 418 CA ASP A 98 3.195 10.955 5.300 1.00 0.00 C ATOM 419 C ASP A 98 2.183 10.670 4.192 1.00 0.00 C ATOM 420 O ASP A 98 2.025 9.527 3.766 1.00 0.00 O ATOM 421 CB ASP A 98 4.403 11.698 4.727 1.00 0.00 C ATOM 422 CG ASP A 98 4.923 12.767 5.667 1.00 0.00 C ATOM 423 OD1 ASP A 98 4.095 13.422 6.337 1.00 0.00 O ATOM 424 OD2 ASP A 98 6.156 12.953 5.735 1.00 0.00 O ATOM 0 H ASP A 98 4.299 9.177 5.399 1.00 0.00 H new ATOM 0 HA ASP A 98 2.716 11.581 6.053 1.00 0.00 H new ATOM 0 HB2 ASP A 98 5.199 10.984 4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 98 4.127 12.156 3.777 1.00 0.00 H new ATOM 429 N PRO A 99 1.482 11.711 3.706 1.00 0.00 N ATOM 430 CA PRO A 99 0.485 11.563 2.642 1.00 0.00 C ATOM 431 C PRO A 99 1.047 10.833 1.426 1.00 0.00 C ATOM 432 O PRO A 99 2.241 10.920 1.135 1.00 0.00 O ATOM 433 CB PRO A 99 0.110 13.009 2.278 1.00 0.00 C ATOM 434 CG PRO A 99 1.135 13.870 2.941 1.00 0.00 C ATOM 435 CD PRO A 99 1.602 13.107 4.145 1.00 0.00 C ATOM 0 HA PRO A 99 -0.367 10.967 2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 99 0.115 13.155 1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 99 -0.893 13.254 2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 99 1.965 14.079 2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 99 0.709 14.831 3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 99 2.628 13.361 4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 99 0.984 13.312 5.019 1.00 0.00 H new ATOM 443 N ILE A 100 0.181 10.113 0.723 1.00 0.00 N ATOM 444 CA ILE A 100 0.591 9.366 -0.459 1.00 0.00 C ATOM 445 C ILE A 100 0.154 10.069 -1.738 1.00 0.00 C ATOM 446 O ILE A 100 -0.932 10.644 -1.802 1.00 0.00 O ATOM 447 CB ILE A 100 0.012 7.938 -0.450 1.00 0.00 C ATOM 448 CG1 ILE A 100 0.256 7.273 0.905 1.00 0.00 C ATOM 449 CG2 ILE A 100 0.622 7.112 -1.571 1.00 0.00 C ATOM 450 CD1 ILE A 100 -0.901 7.419 1.869 1.00 0.00 C ATOM 0 H ILE A 100 -0.810 10.031 0.951 1.00 0.00 H new ATOM 0 HA ILE A 100 1.679 9.311 -0.433 1.00 0.00 H new ATOM 0 HB ILE A 100 -1.064 7.997 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 100 0.456 6.213 0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 100 1.150 7.704 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 100 0.203 6.106 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.399 7.579 -2.530 1.00 0.00 H new ATOM 0 HG23 ILE A 100 1.702 7.058 -1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 100 -0.657 6.923 2.808 1.00 0.00 H new ATOM 0 HD12 ILE A 100 -1.088 8.477 2.055 1.00 0.00 H new ATOM 0 HD13 ILE A 100 -1.793 6.963 1.439 1.00 0.00 H new ATOM 462 N GLY A 101 1.007 10.017 -2.754 1.00 0.00 N ATOM 463 CA GLY A 101 0.695 10.652 -4.021 1.00 0.00 C ATOM 464 C GLY A 101 1.000 9.757 -5.206 1.00 0.00 C ATOM 465 O GLY A 101 1.236 8.559 -5.044 1.00 0.00 O ATOM 0 H GLY A 101 1.911 9.546 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 101 -0.360 10.925 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 101 1.265 11.577 -4.111 1.00 0.00 H new ATOM 469 N GLU A 102 0.995 10.339 -6.402 1.00 0.00 N ATOM 470 CA GLU A 102 1.273 9.585 -7.619 1.00 0.00 C ATOM 471 C GLU A 102 2.723 9.110 -7.648 1.00 0.00 C ATOM 472 O GLU A 102 3.028 8.054 -8.202 1.00 0.00 O ATOM 473 CB GLU A 102 0.981 10.442 -8.851 1.00 0.00 C ATOM 474 CG GLU A 102 -0.456 10.931 -8.926 1.00 0.00 C ATOM 475 CD GLU A 102 -1.448 9.801 -9.109 1.00 0.00 C ATOM 476 OE1 GLU A 102 -1.072 8.773 -9.712 1.00 0.00 O ATOM 477 OE2 GLU A 102 -2.601 9.942 -8.650 1.00 0.00 O ATOM 0 H GLU A 102 0.802 11.329 -6.554 1.00 0.00 H new ATOM 0 HA GLU A 102 0.624 8.710 -7.630 1.00 0.00 H new ATOM 0 HB2 GLU A 102 1.649 11.303 -8.851 1.00 0.00 H new ATOM 0 HB3 GLU A 102 1.206 9.864 -9.747 1.00 0.00 H new ATOM 0 HG2 GLU A 102 -0.698 11.477 -8.014 1.00 0.00 H new ATOM 0 HG3 GLU A 102 -0.554 11.633 -9.754 1.00 0.00 H new ATOM 484 N ASP A 103 3.610 9.897 -7.050 1.00 0.00 N ATOM 485 CA ASP A 103 5.028 9.556 -7.008 1.00 0.00 C ATOM 486 C ASP A 103 5.263 8.281 -6.206 1.00 0.00 C ATOM 487 O ASP A 103 6.206 7.534 -6.473 1.00 0.00 O ATOM 488 CB ASP A 103 5.832 10.710 -6.404 1.00 0.00 C ATOM 489 CG ASP A 103 6.341 11.675 -7.457 1.00 0.00 C ATOM 490 OD1 ASP A 103 6.661 11.219 -8.574 1.00 0.00 O ATOM 491 OD2 ASP A 103 6.417 12.886 -7.164 1.00 0.00 O ATOM 0 H ASP A 103 3.373 10.775 -6.588 1.00 0.00 H new ATOM 0 HA ASP A 103 5.363 9.383 -8.031 1.00 0.00 H new ATOM 0 HB2 ASP A 103 5.208 11.250 -5.692 1.00 0.00 H new ATOM 0 HB3 ASP A 103 6.677 10.307 -5.846 1.00 0.00 H new ATOM 496 N GLU A 104 4.403 8.036 -5.223 1.00 0.00 N ATOM 497 CA GLU A 104 4.521 6.849 -4.385 1.00 0.00 C ATOM 498 C GLU A 104 4.133 5.595 -5.161 1.00 0.00 C ATOM 499 O GLU A 104 4.739 4.537 -4.994 1.00 0.00 O ATOM 500 CB GLU A 104 3.641 6.986 -3.140 1.00 0.00 C ATOM 501 CG GLU A 104 3.967 5.979 -2.051 1.00 0.00 C ATOM 502 CD GLU A 104 3.529 4.571 -2.409 1.00 0.00 C ATOM 503 OE1 GLU A 104 2.322 4.370 -2.654 1.00 0.00 O ATOM 504 OE2 GLU A 104 4.395 3.670 -2.443 1.00 0.00 O ATOM 0 H GLU A 104 3.618 8.643 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 104 5.562 6.756 -4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 104 3.751 7.993 -2.737 1.00 0.00 H new ATOM 0 HB3 GLU A 104 2.596 6.870 -3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 104 5.041 5.985 -1.865 1.00 0.00 H new ATOM 0 HG3 GLU A 104 3.481 6.282 -1.124 1.00 0.00 H new ATOM 511 N THR A 105 3.120 5.722 -6.009 1.00 0.00 N ATOM 512 CA THR A 105 2.650 4.601 -6.812 1.00 0.00 C ATOM 513 C THR A 105 3.664 4.246 -7.893 1.00 0.00 C ATOM 514 O THR A 105 3.886 3.073 -8.191 1.00 0.00 O ATOM 515 CB THR A 105 1.300 4.931 -7.450 1.00 0.00 C ATOM 516 OG1 THR A 105 0.450 5.578 -6.518 1.00 0.00 O ATOM 517 CG2 THR A 105 0.567 3.711 -7.967 1.00 0.00 C ATOM 0 H THR A 105 2.608 6.591 -6.158 1.00 0.00 H new ATOM 0 HA THR A 105 2.530 3.740 -6.154 1.00 0.00 H new ATOM 0 HB THR A 105 1.531 5.581 -8.294 1.00 0.00 H new ATOM 0 HG1 THR A 105 -0.408 5.783 -6.945 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.382 4.016 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.175 3.215 -8.724 1.00 0.00 H new ATOM 0 HG23 THR A 105 0.380 3.022 -7.143 1.00 0.00 H new ATOM 525 N THR A 106 4.278 5.269 -8.474 1.00 0.00 N ATOM 526 CA THR A 106 5.273 5.068 -9.520 1.00 0.00 C ATOM 527 C THR A 106 6.539 4.442 -8.948 1.00 0.00 C ATOM 528 O THR A 106 7.206 3.650 -9.613 1.00 0.00 O ATOM 529 CB THR A 106 5.606 6.398 -10.198 1.00 0.00 C ATOM 530 OG1 THR A 106 4.435 7.005 -10.716 1.00 0.00 O ATOM 531 CG2 THR A 106 6.593 6.258 -11.337 1.00 0.00 C ATOM 0 H THR A 106 4.105 6.246 -8.239 1.00 0.00 H new ATOM 0 HA THR A 106 4.855 4.387 -10.262 1.00 0.00 H new ATOM 0 HB THR A 106 6.058 7.013 -9.420 1.00 0.00 H new ATOM 0 HG1 THR A 106 3.914 7.390 -9.981 1.00 0.00 H new ATOM 0 HG21 THR A 106 6.786 7.238 -11.774 1.00 0.00 H new ATOM 0 HG22 THR A 106 7.526 5.839 -10.960 1.00 0.00 H new ATOM 0 HG23 THR A 106 6.179 5.596 -12.098 1.00 0.00 H new ATOM 539 N TYR A 107 6.860 4.801 -7.710 1.00 0.00 N ATOM 540 CA TYR A 107 8.046 4.272 -7.048 1.00 0.00 C ATOM 541 C TYR A 107 7.864 2.796 -6.714 1.00 0.00 C ATOM 542 O TYR A 107 8.780 1.993 -6.887 1.00 0.00 O ATOM 543 CB TYR A 107 8.344 5.068 -5.774 1.00 0.00 C ATOM 544 CG TYR A 107 9.581 5.930 -5.876 1.00 0.00 C ATOM 545 CD1 TYR A 107 10.785 5.401 -6.326 1.00 0.00 C ATOM 546 CD2 TYR A 107 9.546 7.273 -5.520 1.00 0.00 C ATOM 547 CE1 TYR A 107 11.919 6.185 -6.419 1.00 0.00 C ATOM 548 CE2 TYR A 107 10.677 8.064 -5.612 1.00 0.00 C ATOM 549 CZ TYR A 107 11.860 7.516 -6.062 1.00 0.00 C ATOM 550 OH TYR A 107 12.985 8.300 -6.154 1.00 0.00 O ATOM 0 H TYR A 107 6.317 5.455 -7.146 1.00 0.00 H new ATOM 0 HA TYR A 107 8.890 4.370 -7.730 1.00 0.00 H new ATOM 0 HB2 TYR A 107 7.488 5.701 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 107 8.462 4.375 -4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 107 10.835 4.360 -6.608 1.00 0.00 H new ATOM 0 HD2 TYR A 107 8.622 7.706 -5.166 1.00 0.00 H new ATOM 0 HE1 TYR A 107 12.847 5.758 -6.769 1.00 0.00 H new ATOM 0 HE2 TYR A 107 10.634 9.106 -5.333 1.00 0.00 H new ATOM 0 HH TYR A 107 12.773 9.212 -5.866 1.00 0.00 H new ATOM 560 N LEU A 108 6.675 2.450 -6.240 1.00 0.00 N ATOM 561 CA LEU A 108 6.369 1.071 -5.884 1.00 0.00 C ATOM 562 C LEU A 108 6.414 0.171 -7.113 1.00 0.00 C ATOM 563 O LEU A 108 6.839 -0.980 -7.039 1.00 0.00 O ATOM 564 CB LEU A 108 4.989 0.988 -5.228 1.00 0.00 C ATOM 565 CG LEU A 108 4.802 -0.179 -4.256 1.00 0.00 C ATOM 566 CD1 LEU A 108 5.189 -1.494 -4.916 1.00 0.00 C ATOM 567 CD2 LEU A 108 5.616 0.046 -2.992 1.00 0.00 C ATOM 0 H LEU A 108 5.907 3.105 -6.093 1.00 0.00 H new ATOM 0 HA LEU A 108 7.123 0.727 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 108 4.801 1.919 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.235 0.912 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 108 3.748 -0.232 -3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 108 5.049 -2.311 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 108 4.561 -1.660 -5.791 1.00 0.00 H new ATOM 0 HD13 LEU A 108 6.235 -1.454 -5.222 1.00 0.00 H new ATOM 0 HD21 LEU A 108 5.471 -0.793 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 108 6.672 0.127 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 108 5.289 0.966 -2.508 1.00 0.00 H new ATOM 579 N LYS A 109 5.968 0.708 -8.244 1.00 0.00 N ATOM 580 CA LYS A 109 5.951 -0.045 -9.493 1.00 0.00 C ATOM 581 C LYS A 109 7.363 -0.418 -9.934 1.00 0.00 C ATOM 582 O LYS A 109 7.595 -1.518 -10.435 1.00 0.00 O ATOM 583 CB LYS A 109 5.259 0.765 -10.591 1.00 0.00 C ATOM 584 CG LYS A 109 3.758 0.537 -10.660 1.00 0.00 C ATOM 585 CD LYS A 109 3.185 1.001 -11.990 1.00 0.00 C ATOM 586 CE LYS A 109 3.336 -0.062 -13.064 1.00 0.00 C ATOM 587 NZ LYS A 109 2.853 0.413 -14.390 1.00 0.00 N ATOM 0 H LYS A 109 5.614 1.661 -8.321 1.00 0.00 H new ATOM 0 HA LYS A 109 5.394 -0.966 -9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 109 5.450 1.825 -10.424 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.702 0.509 -11.554 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.543 -0.522 -10.520 1.00 0.00 H new ATOM 0 HG3 LYS A 109 3.270 1.072 -9.846 1.00 0.00 H new ATOM 0 HD2 LYS A 109 2.130 1.247 -11.867 1.00 0.00 H new ATOM 0 HD3 LYS A 109 3.691 1.913 -12.306 1.00 0.00 H new ATOM 0 HE2 LYS A 109 4.384 -0.352 -13.142 1.00 0.00 H new ATOM 0 HE3 LYS A 109 2.779 -0.953 -12.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 2.974 -0.342 -15.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 1.846 0.666 -14.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 3.401 1.248 -14.680 1.00 0.00 H new ATOM 601 N ASN A 110 8.302 0.503 -9.749 1.00 0.00 N ATOM 602 CA ASN A 110 9.688 0.259 -10.134 1.00 0.00 C ATOM 603 C ASN A 110 10.466 -0.404 -9.003 1.00 0.00 C ATOM 604 O ASN A 110 11.432 -1.128 -9.244 1.00 0.00 O ATOM 605 CB ASN A 110 10.367 1.568 -10.549 1.00 0.00 C ATOM 606 CG ASN A 110 10.532 2.548 -9.402 1.00 0.00 C ATOM 607 OD1 ASN A 110 10.912 2.172 -8.294 1.00 0.00 O ATOM 608 ND2 ASN A 110 10.253 3.818 -9.669 1.00 0.00 N ATOM 0 H ASN A 110 8.131 1.420 -9.337 1.00 0.00 H new ATOM 0 HA ASN A 110 9.684 -0.421 -10.986 1.00 0.00 H new ATOM 0 HB2 ASN A 110 11.347 1.343 -10.970 1.00 0.00 H new ATOM 0 HB3 ASN A 110 9.781 2.039 -11.339 1.00 0.00 H new ATOM 0 HD21 ASN A 110 10.351 4.526 -8.941 1.00 0.00 H new ATOM 0 HD22 ASN A 110 9.941 4.086 -10.602 1.00 0.00 H new ATOM 615 N SER A 111 10.039 -0.153 -7.772 1.00 0.00 N ATOM 616 CA SER A 111 10.698 -0.726 -6.604 1.00 0.00 C ATOM 617 C SER A 111 9.975 -1.984 -6.130 1.00 0.00 C ATOM 618 O SER A 111 9.953 -2.286 -4.937 1.00 0.00 O ATOM 619 CB SER A 111 10.756 0.300 -5.470 1.00 0.00 C ATOM 620 OG SER A 111 12.003 0.250 -4.802 1.00 0.00 O ATOM 0 H SER A 111 9.240 0.443 -7.556 1.00 0.00 H new ATOM 0 HA SER A 111 11.713 -1.000 -6.891 1.00 0.00 H new ATOM 0 HB2 SER A 111 10.595 1.300 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 111 9.951 0.108 -4.760 1.00 0.00 H new ATOM 0 HG SER A 111 12.111 -0.626 -4.377 1.00 0.00 H new ATOM 626 N VAL A 112 9.389 -2.718 -7.072 1.00 0.00 N ATOM 627 CA VAL A 112 8.670 -3.943 -6.750 1.00 0.00 C ATOM 628 C VAL A 112 9.539 -5.170 -7.011 1.00 0.00 C ATOM 629 O VAL A 112 10.313 -5.205 -7.968 1.00 0.00 O ATOM 630 CB VAL A 112 7.366 -4.062 -7.563 1.00 0.00 C ATOM 631 CG1 VAL A 112 7.664 -4.129 -9.053 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.564 -5.275 -7.114 1.00 0.00 C ATOM 0 H VAL A 112 9.399 -2.484 -8.065 1.00 0.00 H new ATOM 0 HA VAL A 112 8.420 -3.897 -5.690 1.00 0.00 H new ATOM 0 HB VAL A 112 6.765 -3.171 -7.380 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.729 -4.213 -9.608 1.00 0.00 H new ATOM 0 HG12 VAL A 112 8.188 -3.224 -9.360 1.00 0.00 H new ATOM 0 HG13 VAL A 112 8.288 -4.998 -9.261 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.647 -5.342 -7.700 1.00 0.00 H new ATOM 0 HG22 VAL A 112 7.156 -6.178 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL A 112 6.314 -5.175 -6.058 1.00 0.00 H new ATOM 642 N CYS A 113 9.402 -6.175 -6.154 1.00 0.00 N ATOM 643 CA CYS A 113 10.171 -7.407 -6.287 1.00 0.00 C ATOM 644 C CYS A 113 9.363 -8.479 -7.012 1.00 0.00 C ATOM 645 O CYS A 113 9.470 -9.666 -6.701 1.00 0.00 O ATOM 646 CB CYS A 113 10.596 -7.920 -4.909 1.00 0.00 C ATOM 647 SG CYS A 113 11.844 -6.883 -4.081 1.00 0.00 S ATOM 0 H CYS A 113 8.764 -6.161 -5.358 1.00 0.00 H new ATOM 0 HA CYS A 113 11.061 -7.187 -6.877 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.715 -7.988 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 113 10.991 -8.930 -5.015 1.00 0.00 H new ATOM 652 N ALA A 114 8.554 -8.055 -7.979 1.00 0.00 N ATOM 653 CA ALA A 114 7.730 -8.980 -8.747 1.00 0.00 C ATOM 654 C ALA A 114 6.818 -9.794 -7.834 1.00 0.00 C ATOM 655 O ALA A 114 6.714 -9.518 -6.639 1.00 0.00 O ATOM 656 CB ALA A 114 8.608 -9.904 -9.578 1.00 0.00 C ATOM 0 H ALA A 114 8.452 -7.076 -8.248 1.00 0.00 H new ATOM 0 HA ALA A 114 7.100 -8.395 -9.417 1.00 0.00 H new ATOM 0 HB1 ALA A 114 7.979 -10.589 -10.146 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.212 -9.311 -10.265 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.263 -10.474 -8.919 1.00 0.00 H new ATOM 710 N ASN A 119 3.281 -9.273 -1.620 1.00 0.00 N ATOM 711 CA ASN A 119 3.540 -8.002 -0.949 1.00 0.00 C ATOM 712 C ASN A 119 5.016 -7.866 -0.591 1.00 0.00 C ATOM 713 O ASN A 119 5.431 -8.208 0.517 1.00 0.00 O ATOM 714 CB ASN A 119 2.682 -7.875 0.313 1.00 0.00 C ATOM 715 CG ASN A 119 1.223 -8.200 0.057 1.00 0.00 C ATOM 716 OD1 ASN A 119 0.391 -8.027 1.077 1.00 0.00 O flip ATOM 717 ND2 ASN A 119 0.849 -8.602 -1.045 1.00 0.00 N flip ATOM 0 HA ASN A 119 3.275 -7.200 -1.638 1.00 0.00 H new ATOM 0 HB2 ASN A 119 3.071 -8.543 1.082 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.762 -6.860 0.703 1.00 0.00 H new ATOM 0 HD21 ASN A 119 1.524 -8.720 -1.801 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -0.136 -8.817 -1.202 1.00 0.00 H new ATOM 724 N SER A 120 5.804 -7.364 -1.535 1.00 0.00 N ATOM 725 CA SER A 120 7.235 -7.182 -1.322 1.00 0.00 C ATOM 726 C SER A 120 7.720 -5.892 -1.977 1.00 0.00 C ATOM 727 O SER A 120 7.033 -5.315 -2.820 1.00 0.00 O ATOM 728 CB SER A 120 8.012 -8.375 -1.880 1.00 0.00 C ATOM 729 OG SER A 120 7.232 -9.557 -1.838 1.00 0.00 O ATOM 0 H SER A 120 5.475 -7.075 -2.457 1.00 0.00 H new ATOM 0 HA SER A 120 7.412 -7.114 -0.249 1.00 0.00 H new ATOM 0 HB2 SER A 120 8.311 -8.169 -2.908 1.00 0.00 H new ATOM 0 HB3 SER A 120 8.927 -8.519 -1.305 1.00 0.00 H new ATOM 0 HG SER A 120 7.751 -10.305 -2.202 1.00 0.00 H new ATOM 735 N VAL A 121 8.907 -5.445 -1.582 1.00 0.00 N ATOM 736 CA VAL A 121 9.484 -4.222 -2.130 1.00 0.00 C ATOM 737 C VAL A 121 10.999 -4.338 -2.251 1.00 0.00 C ATOM 738 O VAL A 121 11.625 -5.153 -1.575 1.00 0.00 O ATOM 739 CB VAL A 121 9.142 -3.000 -1.257 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.565 -1.712 -1.948 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.656 -2.975 -0.933 1.00 0.00 C ATOM 0 H VAL A 121 9.488 -5.910 -0.885 1.00 0.00 H new ATOM 0 HA VAL A 121 9.052 -4.083 -3.121 1.00 0.00 H new ATOM 0 HB VAL A 121 9.695 -3.081 -0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.315 -0.860 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.641 -1.730 -2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 121 9.043 -1.622 -2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.433 -2.105 -0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.083 -2.920 -1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.386 -3.882 -0.392 1.00 0.00 H new ATOM 751 N CYS A 122 11.583 -3.515 -3.116 1.00 0.00 N ATOM 752 CA CYS A 122 13.027 -3.525 -3.324 1.00 0.00 C ATOM 753 C CYS A 122 13.658 -2.239 -2.801 1.00 0.00 C ATOM 754 O CYS A 122 13.275 -1.140 -3.202 1.00 0.00 O ATOM 755 CB CYS A 122 13.347 -3.702 -4.809 1.00 0.00 C ATOM 756 SG CYS A 122 15.129 -3.716 -5.196 1.00 0.00 S ATOM 0 H CYS A 122 11.079 -2.833 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 122 13.446 -4.364 -2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.905 -4.636 -5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 122 12.872 -2.897 -5.370 1.00 0.00 H new ATOM 761 N CYS A 123 14.623 -2.384 -1.899 1.00 0.00 N ATOM 762 CA CYS A 123 15.306 -1.236 -1.316 1.00 0.00 C ATOM 763 C CYS A 123 16.794 -1.261 -1.655 1.00 0.00 C ATOM 764 O CYS A 123 17.507 -2.194 -1.288 1.00 0.00 O ATOM 765 CB CYS A 123 15.114 -1.221 0.201 1.00 0.00 C ATOM 766 SG CYS A 123 13.399 -1.521 0.739 1.00 0.00 S ATOM 0 H CYS A 123 14.950 -3.287 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 123 14.872 -0.330 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.760 -1.978 0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.441 -0.256 0.588 1.00 0.00 H new ATOM 771 N GLY A 124 17.253 -0.229 -2.353 1.00 0.00 N ATOM 772 CA GLY A 124 18.653 -0.151 -2.728 1.00 0.00 C ATOM 773 C GLY A 124 19.268 1.196 -2.401 1.00 0.00 C ATOM 774 O GLY A 124 20.511 1.276 -2.313 1.00 0.00 O ATOM 775 OXT GLY A 124 18.505 2.170 -2.235 1.00 0.00 O ATOM 0 H GLY A 124 16.681 0.555 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.208 -0.935 -2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.751 -0.341 -3.797 1.00 0.00 H new