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= 0.0581 USER MOD Single : A 75 THR OG1 : rot 140:sc= -0.427 USER MOD Single : A 78 ASN : amide:sc= -0.946 X(o=-0.95,f=-0.98) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 143:sc= -0.109 (180deg=-0.517) USER MOD Single : A 85 ASN : amide:sc= -0.0469 X(o=-0.047,f=0) 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 USER MOD Single : A 91 HIS : no HD1:sc= -0.0234 X(o=-0.023,f=-0.16) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 THR OG1 : rot 76:sc= 1.2 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= 0 X(o=0,f=-0.35) USER MOD Single : A 111 SER OG : rot -98:sc= 1.23 USER MOD Single : A 119 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.97) USER MOD Single : A 120 SER OG : rot 36:sc= -0.625 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.290 -11.036 0.495 1.00 0.00 N ATOM 2 CA LEU A 71 16.643 -11.310 -0.893 1.00 0.00 C ATOM 3 C LEU A 71 17.281 -10.087 -1.544 1.00 0.00 C ATOM 4 O LEU A 71 17.021 -8.954 -1.144 1.00 0.00 O ATOM 5 CB LEU A 71 15.403 -11.736 -1.682 1.00 0.00 C ATOM 6 CG LEU A 71 15.675 -12.216 -3.109 1.00 0.00 C ATOM 7 CD1 LEU A 71 16.212 -13.639 -3.100 1.00 0.00 C ATOM 8 CD2 LEU A 71 14.411 -12.126 -3.951 1.00 0.00 C ATOM 0 HA LEU A 71 17.368 -12.124 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 71 14.901 -12.535 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 71 14.711 -10.895 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 71 16.430 -11.568 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 71 16.400 -13.964 -4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 71 17.142 -13.673 -2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 71 15.480 -14.301 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 71 14.623 -12.471 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 71 13.634 -12.751 -3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 71 14.069 -11.092 -3.985 1.00 0.00 H new ATOM 20 N SER A 72 18.120 -10.322 -2.548 1.00 0.00 N ATOM 21 CA SER A 72 18.793 -9.236 -3.251 1.00 0.00 C ATOM 22 C SER A 72 17.980 -8.786 -4.461 1.00 0.00 C ATOM 23 O SER A 72 17.533 -9.608 -5.261 1.00 0.00 O ATOM 24 CB SER A 72 20.191 -9.674 -3.692 1.00 0.00 C ATOM 25 OG SER A 72 20.286 -11.088 -3.757 1.00 0.00 O ATOM 0 H SER A 72 18.350 -11.254 -2.893 1.00 0.00 H new ATOM 0 HA SER A 72 18.885 -8.394 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.419 -9.246 -4.668 1.00 0.00 H new ATOM 0 HB3 SER A 72 20.934 -9.288 -2.994 1.00 0.00 H new ATOM 0 HG SER A 72 21.188 -11.342 -4.043 1.00 0.00 H new ATOM 31 N CYS A 73 17.790 -7.476 -4.587 1.00 0.00 N ATOM 32 CA CYS A 73 17.028 -6.918 -5.700 1.00 0.00 C ATOM 33 C CYS A 73 17.842 -5.875 -6.459 1.00 0.00 C ATOM 34 O CYS A 73 18.800 -5.313 -5.930 1.00 0.00 O ATOM 35 CB CYS A 73 15.729 -6.293 -5.192 1.00 0.00 C ATOM 36 SG CYS A 73 14.516 -5.924 -6.501 1.00 0.00 S ATOM 0 H CYS A 73 18.152 -6.782 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 73 16.792 -7.733 -6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.272 -6.969 -4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.966 -5.371 -4.661 1.00 0.00 H new ATOM 41 N LEU A 74 17.450 -5.621 -7.704 1.00 0.00 N ATOM 42 CA LEU A 74 18.136 -4.645 -8.543 1.00 0.00 C ATOM 43 C LEU A 74 17.310 -3.368 -8.675 1.00 0.00 C ATOM 44 O LEU A 74 16.143 -3.409 -9.067 1.00 0.00 O ATOM 45 CB LEU A 74 18.410 -5.236 -9.929 1.00 0.00 C ATOM 46 CG LEU A 74 19.758 -5.944 -10.074 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.633 -7.413 -9.702 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.286 -5.797 -11.493 1.00 0.00 C ATOM 0 H LEU A 74 16.658 -6.079 -8.155 1.00 0.00 H new ATOM 0 HA LEU A 74 19.085 -4.396 -8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.617 -5.944 -10.169 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.356 -4.435 -10.666 1.00 0.00 H new ATOM 0 HG LEU A 74 20.467 -5.476 -9.391 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.602 -7.900 -9.811 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.298 -7.499 -8.668 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.909 -7.894 -10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.246 -6.307 -11.579 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.577 -6.239 -12.193 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.414 -4.740 -11.726 1.00 0.00 H new ATOM 60 N THR A 75 17.923 -2.236 -8.346 1.00 0.00 N ATOM 61 CA THR A 75 17.248 -0.945 -8.428 1.00 0.00 C ATOM 62 C THR A 75 16.816 -0.654 -9.864 1.00 0.00 C ATOM 63 O THR A 75 17.226 -1.352 -10.791 1.00 0.00 O ATOM 64 CB THR A 75 18.173 0.162 -7.921 1.00 0.00 C ATOM 65 OG1 THR A 75 19.243 0.374 -8.824 1.00 0.00 O ATOM 66 CG2 THR A 75 18.772 -0.133 -6.562 1.00 0.00 C ATOM 0 H THR A 75 18.888 -2.186 -8.019 1.00 0.00 H new ATOM 0 HA THR A 75 16.357 -0.979 -7.801 1.00 0.00 H new ATOM 0 HB THR A 75 17.544 1.048 -7.838 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.420 1.335 -8.902 1.00 0.00 H new ATOM 0 HG21 THR A 75 19.418 0.692 -6.262 1.00 0.00 H new ATOM 0 HG22 THR A 75 17.973 -0.253 -5.830 1.00 0.00 H new ATOM 0 HG23 THR A 75 19.357 -1.051 -6.614 1.00 0.00 H new ATOM 74 N PRO A 76 15.985 0.381 -10.071 1.00 0.00 N ATOM 75 CA PRO A 76 15.512 0.750 -11.411 1.00 0.00 C ATOM 76 C PRO A 76 16.662 0.918 -12.397 1.00 0.00 C ATOM 77 O PRO A 76 16.482 0.771 -13.606 1.00 0.00 O ATOM 78 CB PRO A 76 14.797 2.083 -11.182 1.00 0.00 C ATOM 79 CG PRO A 76 14.367 2.037 -9.756 1.00 0.00 C ATOM 80 CD PRO A 76 15.439 1.274 -9.030 1.00 0.00 C ATOM 0 HA PRO A 76 14.872 -0.017 -11.847 1.00 0.00 H new ATOM 0 HB2 PRO A 76 15.461 2.927 -11.369 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.943 2.195 -11.850 1.00 0.00 H new ATOM 0 HG2 PRO A 76 14.258 3.042 -9.348 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.400 1.545 -9.655 1.00 0.00 H new ATOM 0 HD2 PRO A 76 16.204 1.939 -8.629 1.00 0.00 H new ATOM 0 HD3 PRO A 76 15.033 0.711 -8.190 1.00 0.00 H new ATOM 88 N ASP A 77 17.845 1.220 -11.872 1.00 0.00 N ATOM 89 CA ASP A 77 19.030 1.400 -12.705 1.00 0.00 C ATOM 90 C ASP A 77 19.883 0.131 -12.734 1.00 0.00 C ATOM 91 O ASP A 77 21.003 0.139 -13.242 1.00 0.00 O ATOM 92 CB ASP A 77 19.863 2.578 -12.193 1.00 0.00 C ATOM 93 CG ASP A 77 19.854 3.753 -13.152 1.00 0.00 C ATOM 94 OD1 ASP A 77 19.709 3.522 -14.371 1.00 0.00 O ATOM 95 OD2 ASP A 77 19.991 4.902 -12.684 1.00 0.00 O ATOM 0 H ASP A 77 18.009 1.345 -10.873 1.00 0.00 H new ATOM 0 HA ASP A 77 18.697 1.611 -13.721 1.00 0.00 H new ATOM 0 HB2 ASP A 77 19.477 2.899 -11.226 1.00 0.00 H new ATOM 0 HB3 ASP A 77 20.890 2.251 -12.033 1.00 0.00 H new ATOM 100 N ASN A 78 19.346 -0.960 -12.186 1.00 0.00 N ATOM 101 CA ASN A 78 20.058 -2.235 -12.150 1.00 0.00 C ATOM 102 C ASN A 78 21.216 -2.185 -11.157 1.00 0.00 C ATOM 103 O ASN A 78 22.268 -2.782 -11.380 1.00 0.00 O ATOM 104 CB ASN A 78 20.573 -2.604 -13.546 1.00 0.00 C ATOM 105 CG ASN A 78 19.907 -3.851 -14.095 1.00 0.00 C ATOM 106 OD1 ASN A 78 20.578 -4.810 -14.479 1.00 0.00 O ATOM 107 ND2 ASN A 78 18.579 -3.844 -14.135 1.00 0.00 N ATOM 0 H ASN A 78 18.419 -0.985 -11.761 1.00 0.00 H new ATOM 0 HA ASN A 78 19.357 -3.002 -11.821 1.00 0.00 H new ATOM 0 HB2 ASN A 78 20.397 -1.771 -14.227 1.00 0.00 H new ATOM 0 HB3 ASN A 78 21.651 -2.759 -13.504 1.00 0.00 H new ATOM 0 HD21 ASN A 78 18.075 -4.655 -14.494 1.00 0.00 H new ATOM 0 HD22 ASN A 78 18.063 -3.028 -13.806 1.00 0.00 H new ATOM 114 N LYS A 79 21.007 -1.472 -10.055 1.00 0.00 N ATOM 115 CA LYS A 79 22.027 -1.348 -9.022 1.00 0.00 C ATOM 116 C LYS A 79 21.780 -2.359 -7.904 1.00 0.00 C ATOM 117 O LYS A 79 20.633 -2.626 -7.544 1.00 0.00 O ATOM 118 CB LYS A 79 22.035 0.072 -8.453 1.00 0.00 C ATOM 119 CG LYS A 79 23.430 0.616 -8.191 1.00 0.00 C ATOM 120 CD LYS A 79 23.417 2.126 -8.014 1.00 0.00 C ATOM 121 CE LYS A 79 24.704 2.624 -7.379 1.00 0.00 C ATOM 122 NZ LYS A 79 24.593 4.038 -6.930 1.00 0.00 N ATOM 0 H LYS A 79 20.141 -0.972 -9.855 1.00 0.00 H new ATOM 0 HA LYS A 79 22.999 -1.554 -9.470 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.520 0.736 -9.148 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.469 0.084 -7.522 1.00 0.00 H new ATOM 0 HG2 LYS A 79 23.842 0.148 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 79 24.086 0.352 -9.020 1.00 0.00 H new ATOM 0 HD2 LYS A 79 23.279 2.606 -8.983 1.00 0.00 H new ATOM 0 HD3 LYS A 79 22.569 2.413 -7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 79 24.956 1.992 -6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 79 25.520 2.534 -8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 25.492 4.338 -6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.378 4.646 -7.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 23.831 4.120 -6.227 1.00 0.00 H new ATOM 136 N PRO A 80 22.851 -2.939 -7.337 1.00 0.00 N ATOM 137 CA PRO A 80 22.731 -3.924 -6.258 1.00 0.00 C ATOM 138 C PRO A 80 21.991 -3.367 -5.047 1.00 0.00 C ATOM 139 O PRO A 80 22.397 -2.362 -4.466 1.00 0.00 O ATOM 140 CB PRO A 80 24.185 -4.254 -5.893 1.00 0.00 C ATOM 141 CG PRO A 80 24.998 -3.149 -6.477 1.00 0.00 C ATOM 142 CD PRO A 80 24.253 -2.688 -7.696 1.00 0.00 C ATOM 0 HA PRO A 80 22.155 -4.795 -6.571 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.316 -4.310 -4.812 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.483 -5.220 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.120 -2.335 -5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 80 25.998 -3.496 -6.738 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.434 -1.634 -7.906 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.549 -3.245 -8.585 1.00 0.00 H new ATOM 150 N GLY A 81 20.900 -4.027 -4.676 1.00 0.00 N ATOM 151 CA GLY A 81 20.116 -3.588 -3.538 1.00 0.00 C ATOM 152 C GLY A 81 19.598 -4.748 -2.712 1.00 0.00 C ATOM 153 O GLY A 81 20.141 -5.850 -2.770 1.00 0.00 O ATOM 0 H GLY A 81 20.544 -4.860 -5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.726 -2.941 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.274 -2.991 -3.889 1.00 0.00 H new ATOM 157 N LYS A 82 18.547 -4.500 -1.938 1.00 0.00 N ATOM 158 CA LYS A 82 17.961 -5.534 -1.098 1.00 0.00 C ATOM 159 C LYS A 82 16.440 -5.544 -1.219 1.00 0.00 C ATOM 160 O LYS A 82 15.822 -4.518 -1.502 1.00 0.00 O ATOM 161 CB LYS A 82 18.367 -5.326 0.363 1.00 0.00 C ATOM 162 CG LYS A 82 19.709 -5.947 0.715 1.00 0.00 C ATOM 163 CD LYS A 82 20.777 -4.887 0.933 1.00 0.00 C ATOM 164 CE LYS A 82 20.489 -4.050 2.169 1.00 0.00 C ATOM 165 NZ LYS A 82 20.308 -4.894 3.381 1.00 0.00 N ATOM 0 H LYS A 82 18.085 -3.593 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 82 18.338 -6.498 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.404 -4.257 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.599 -5.751 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.606 -6.551 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 82 20.020 -6.619 -0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 82 21.751 -5.366 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 82 20.831 -4.239 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 82 21.309 -3.351 2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 82 19.591 -3.455 2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 20.723 -4.413 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 19.293 -5.051 3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 20.781 -5.809 3.241 1.00 0.00 H new ATOM 179 N CYS A 83 15.845 -6.712 -1.001 1.00 0.00 N ATOM 180 CA CYS A 83 14.397 -6.864 -1.084 1.00 0.00 C ATOM 181 C CYS A 83 13.797 -7.104 0.298 1.00 0.00 C ATOM 182 O CYS A 83 14.202 -8.023 1.012 1.00 0.00 O ATOM 183 CB CYS A 83 14.040 -8.024 -2.015 1.00 0.00 C ATOM 184 SG CYS A 83 12.253 -8.361 -2.140 1.00 0.00 S ATOM 0 H CYS A 83 16.345 -7.569 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 83 13.980 -5.941 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.428 -7.808 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.544 -8.925 -1.665 1.00 0.00 H new ATOM 189 N VAL A 84 12.825 -6.274 0.663 1.00 0.00 N ATOM 190 CA VAL A 84 12.158 -6.393 1.953 1.00 0.00 C ATOM 191 C VAL A 84 10.669 -6.085 1.828 1.00 0.00 C ATOM 192 O VAL A 84 10.244 -5.399 0.898 1.00 0.00 O ATOM 193 CB VAL A 84 12.780 -5.447 2.996 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.212 -5.859 3.306 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.726 -4.006 2.511 1.00 0.00 C ATOM 0 H VAL A 84 12.482 -5.510 0.081 1.00 0.00 H new ATOM 0 HA VAL A 84 12.289 -7.423 2.285 1.00 0.00 H new ATOM 0 HB VAL A 84 12.199 -5.519 3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.635 -5.178 4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.221 -6.875 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.808 -5.819 2.394 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.170 -3.353 3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.281 -3.915 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.688 -3.716 2.346 1.00 0.00 H new ATOM 205 N ASN A 85 9.881 -6.594 2.769 1.00 0.00 N ATOM 206 CA ASN A 85 8.440 -6.369 2.759 1.00 0.00 C ATOM 207 C ASN A 85 8.124 -4.881 2.866 1.00 0.00 C ATOM 208 O ASN A 85 9.017 -4.039 2.768 1.00 0.00 O ATOM 209 CB ASN A 85 7.777 -7.133 3.909 1.00 0.00 C ATOM 210 CG ASN A 85 6.867 -8.243 3.419 1.00 0.00 C ATOM 211 OD1 ASN A 85 7.317 -9.356 3.150 1.00 0.00 O ATOM 212 ND2 ASN A 85 5.579 -7.943 3.298 1.00 0.00 N ATOM 0 H ASN A 85 10.215 -7.164 3.546 1.00 0.00 H new ATOM 0 HA ASN A 85 8.043 -6.738 1.813 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.548 -7.557 4.552 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.201 -6.437 4.519 1.00 0.00 H new ATOM 0 HD21 ASN A 85 4.919 -8.649 2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 85 5.249 -7.007 3.532 1.00 0.00 H new ATOM 219 N ILE A 86 6.849 -4.563 3.067 1.00 0.00 N ATOM 220 CA ILE A 86 6.415 -3.175 3.188 1.00 0.00 C ATOM 221 C ILE A 86 6.516 -2.679 4.627 1.00 0.00 C ATOM 222 O ILE A 86 6.081 -1.571 4.945 1.00 0.00 O ATOM 223 CB ILE A 86 4.968 -3.001 2.686 1.00 0.00 C ATOM 224 CG1 ILE A 86 3.976 -3.655 3.653 1.00 0.00 C ATOM 225 CG2 ILE A 86 4.829 -3.600 1.298 1.00 0.00 C ATOM 226 CD1 ILE A 86 2.532 -3.519 3.222 1.00 0.00 C ATOM 0 H ILE A 86 6.098 -5.248 3.150 1.00 0.00 H new ATOM 0 HA ILE A 86 7.083 -2.579 2.567 1.00 0.00 H new ATOM 0 HB ILE A 86 4.740 -1.936 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.220 -4.713 3.750 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.096 -3.209 4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 86 3.804 -3.474 0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.511 -3.095 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.072 -4.662 1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.887 -4.005 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.271 -2.463 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.397 -3.991 2.249 1.00 0.00 H new ATOM 238 N LYS A 87 7.089 -3.506 5.493 1.00 0.00 N ATOM 239 CA LYS A 87 7.246 -3.154 6.899 1.00 0.00 C ATOM 240 C LYS A 87 8.723 -3.061 7.277 1.00 0.00 C ATOM 241 O LYS A 87 9.090 -3.244 8.438 1.00 0.00 O ATOM 242 CB LYS A 87 6.547 -4.185 7.785 1.00 0.00 C ATOM 243 CG LYS A 87 5.075 -3.889 8.017 1.00 0.00 C ATOM 244 CD LYS A 87 4.314 -5.138 8.433 1.00 0.00 C ATOM 245 CE LYS A 87 4.470 -5.418 9.920 1.00 0.00 C ATOM 246 NZ LYS A 87 5.254 -6.658 10.172 1.00 0.00 N ATOM 0 H LYS A 87 7.453 -4.426 5.246 1.00 0.00 H new ATOM 0 HA LYS A 87 6.787 -2.178 7.056 1.00 0.00 H new ATOM 0 HB2 LYS A 87 6.643 -5.170 7.328 1.00 0.00 H new ATOM 0 HB3 LYS A 87 7.056 -4.229 8.748 1.00 0.00 H new ATOM 0 HG2 LYS A 87 4.974 -3.126 8.789 1.00 0.00 H new ATOM 0 HG3 LYS A 87 4.637 -3.481 7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.257 -5.018 8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.675 -5.993 7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 87 4.964 -4.573 10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 87 3.485 -5.512 10.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 5.338 -6.814 11.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 4.770 -7.469 9.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 6.203 -6.559 9.758 1.00 0.00 H new ATOM 260 N LYS A 88 9.564 -2.776 6.289 1.00 0.00 N ATOM 261 CA LYS A 88 11.001 -2.658 6.519 1.00 0.00 C ATOM 262 C LYS A 88 11.599 -1.530 5.687 1.00 0.00 C ATOM 263 O LYS A 88 12.413 -0.746 6.178 1.00 0.00 O ATOM 264 CB LYS A 88 11.702 -3.977 6.188 1.00 0.00 C ATOM 265 CG LYS A 88 12.999 -4.185 6.951 1.00 0.00 C ATOM 266 CD LYS A 88 13.198 -5.644 7.326 1.00 0.00 C ATOM 267 CE LYS A 88 14.659 -5.953 7.606 1.00 0.00 C ATOM 268 NZ LYS A 88 15.155 -5.242 8.818 1.00 0.00 N ATOM 0 H LYS A 88 9.277 -2.622 5.322 1.00 0.00 H new ATOM 0 HA LYS A 88 11.154 -2.426 7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 88 11.025 -4.803 6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.910 -4.010 5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.838 -3.847 6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 88 12.993 -3.574 7.854 1.00 0.00 H new ATOM 0 HD2 LYS A 88 12.600 -5.879 8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 88 12.839 -6.281 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 88 14.784 -7.028 7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 88 15.262 -5.666 6.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 16.155 -5.479 8.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 15.060 -4.215 8.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 14.596 -5.534 9.645 1.00 0.00 H new ATOM 282 N CYS A 89 11.191 -1.450 4.423 1.00 0.00 N ATOM 283 CA CYS A 89 11.690 -0.414 3.522 1.00 0.00 C ATOM 284 C CYS A 89 11.474 0.977 4.114 1.00 0.00 C ATOM 285 O CYS A 89 10.355 1.342 4.478 1.00 0.00 O ATOM 286 CB CYS A 89 10.999 -0.517 2.160 1.00 0.00 C ATOM 287 SG CYS A 89 11.998 -1.351 0.884 1.00 0.00 S ATOM 0 H CYS A 89 10.518 -2.089 4.000 1.00 0.00 H new ATOM 0 HA CYS A 89 12.761 -0.568 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 89 10.059 -1.056 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.750 0.486 1.814 1.00 0.00 H new ATOM 292 N THR A 90 12.553 1.748 4.210 1.00 0.00 N ATOM 293 CA THR A 90 12.485 3.097 4.758 1.00 0.00 C ATOM 294 C THR A 90 11.533 3.972 3.949 1.00 0.00 C ATOM 295 O THR A 90 10.911 4.890 4.484 1.00 0.00 O ATOM 296 CB THR A 90 13.877 3.729 4.786 1.00 0.00 C ATOM 297 OG1 THR A 90 14.506 3.612 3.523 1.00 0.00 O ATOM 298 CG2 THR A 90 14.796 3.107 5.814 1.00 0.00 C ATOM 0 H THR A 90 13.486 1.460 3.915 1.00 0.00 H new ATOM 0 HA THR A 90 12.103 3.026 5.777 1.00 0.00 H new ATOM 0 HB THR A 90 13.714 4.773 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 90 15.395 4.024 3.561 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.767 3.602 5.781 1.00 0.00 H new ATOM 0 HG22 THR A 90 14.363 3.224 6.807 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.922 2.047 5.595 1.00 0.00 H new ATOM 306 N HIS A 91 11.423 3.683 2.656 1.00 0.00 N ATOM 307 CA HIS A 91 10.547 4.445 1.773 1.00 0.00 C ATOM 308 C HIS A 91 9.107 4.417 2.277 1.00 0.00 C ATOM 309 O HIS A 91 8.363 5.382 2.113 1.00 0.00 O ATOM 310 CB HIS A 91 10.616 3.891 0.348 1.00 0.00 C ATOM 311 CG HIS A 91 11.364 4.775 -0.601 1.00 0.00 C ATOM 312 ND1 HIS A 91 11.058 6.105 -0.793 1.00 0.00 N ATOM 313 CD2 HIS A 91 12.413 4.512 -1.416 1.00 0.00 C ATOM 314 CE1 HIS A 91 11.884 6.623 -1.684 1.00 0.00 C ATOM 315 NE2 HIS A 91 12.717 5.677 -2.077 1.00 0.00 N ATOM 0 H HIS A 91 11.930 2.926 2.196 1.00 0.00 H new ATOM 0 HA HIS A 91 10.889 5.480 1.768 1.00 0.00 H new ATOM 0 HB2 HIS A 91 11.092 2.911 0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 91 9.603 3.745 -0.026 1.00 0.00 H new ATOM 0 HD2 HIS A 91 12.917 3.563 -1.526 1.00 0.00 H new ATOM 0 HE1 HIS A 91 11.879 7.646 -2.032 1.00 0.00 H new ATOM 0 HE2 HIS A 91 13.465 5.793 -2.761 1.00 0.00 H new ATOM 324 N LEU A 92 8.723 3.303 2.891 1.00 0.00 N ATOM 325 CA LEU A 92 7.373 3.151 3.421 1.00 0.00 C ATOM 326 C LEU A 92 7.162 4.054 4.631 1.00 0.00 C ATOM 327 O LEU A 92 6.096 4.648 4.797 1.00 0.00 O ATOM 328 CB LEU A 92 7.113 1.691 3.801 1.00 0.00 C ATOM 329 CG LEU A 92 5.992 1.008 3.014 1.00 0.00 C ATOM 330 CD1 LEU A 92 4.659 1.689 3.288 1.00 0.00 C ATOM 331 CD2 LEU A 92 6.303 1.020 1.526 1.00 0.00 C ATOM 0 H LEU A 92 9.327 2.493 3.034 1.00 0.00 H new ATOM 0 HA LEU A 92 6.667 3.445 2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.033 1.125 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 92 6.871 1.645 4.863 1.00 0.00 H new ATOM 0 HG LEU A 92 5.922 -0.029 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 92 3.873 1.191 2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 92 4.432 1.629 4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 92 4.716 2.735 2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 92 5.496 0.530 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 92 6.400 2.050 1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 92 7.237 0.488 1.345 1.00 0.00 H new ATOM 343 N ALA A 93 8.185 4.152 5.471 1.00 0.00 N ATOM 344 CA ALA A 93 8.116 4.984 6.666 1.00 0.00 C ATOM 345 C ALA A 93 7.986 6.459 6.302 1.00 0.00 C ATOM 346 O ALA A 93 7.321 7.225 6.999 1.00 0.00 O ATOM 347 CB ALA A 93 9.343 4.761 7.536 1.00 0.00 C ATOM 0 H ALA A 93 9.073 3.665 5.347 1.00 0.00 H new ATOM 0 HA ALA A 93 7.228 4.695 7.228 1.00 0.00 H new ATOM 0 HB1 ALA A 93 9.278 5.389 8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 93 9.392 3.714 7.834 1.00 0.00 H new ATOM 0 HB3 ALA A 93 10.240 5.020 6.974 1.00 0.00 H new ATOM 353 N GLU A 94 8.624 6.850 5.204 1.00 0.00 N ATOM 354 CA GLU A 94 8.580 8.232 4.746 1.00 0.00 C ATOM 355 C GLU A 94 7.177 8.607 4.282 1.00 0.00 C ATOM 356 O GLU A 94 6.711 9.722 4.517 1.00 0.00 O ATOM 357 CB GLU A 94 9.581 8.448 3.609 1.00 0.00 C ATOM 358 CG GLU A 94 10.985 8.779 4.091 1.00 0.00 C ATOM 359 CD GLU A 94 11.631 9.889 3.283 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.048 9.623 2.137 1.00 0.00 O ATOM 361 OE2 GLU A 94 11.718 11.024 3.799 1.00 0.00 O ATOM 0 H GLU A 94 9.178 6.228 4.615 1.00 0.00 H new ATOM 0 HA GLU A 94 8.850 8.874 5.584 1.00 0.00 H new ATOM 0 HB2 GLU A 94 9.619 7.549 2.994 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.225 9.256 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 94 10.945 9.073 5.140 1.00 0.00 H new ATOM 0 HG3 GLU A 94 11.605 7.885 4.034 1.00 0.00 H new ATOM 368 N ILE A 95 6.510 7.668 3.623 1.00 0.00 N ATOM 369 CA ILE A 95 5.158 7.896 3.125 1.00 0.00 C ATOM 370 C ILE A 95 4.168 8.040 4.277 1.00 0.00 C ATOM 371 O ILE A 95 3.212 8.811 4.195 1.00 0.00 O ATOM 372 CB ILE A 95 4.695 6.750 2.203 1.00 0.00 C ATOM 373 CG1 ILE A 95 5.736 6.491 1.112 1.00 0.00 C ATOM 374 CG2 ILE A 95 3.344 7.081 1.585 1.00 0.00 C ATOM 375 CD1 ILE A 95 5.788 5.048 0.657 1.00 0.00 C ATOM 0 H ILE A 95 6.883 6.740 3.420 1.00 0.00 H new ATOM 0 HA ILE A 95 5.184 8.822 2.551 1.00 0.00 H new ATOM 0 HB ILE A 95 4.589 5.844 2.800 1.00 0.00 H new ATOM 0 HG12 ILE A 95 5.517 7.127 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 95 6.719 6.783 1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 95 3.030 6.263 0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 95 2.607 7.221 2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 95 3.426 7.997 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 95 6.548 4.938 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 95 6.037 4.408 1.504 1.00 0.00 H new ATOM 0 HD13 ILE A 95 4.817 4.758 0.256 1.00 0.00 H new ATOM 387 N GLU A 96 4.405 7.292 5.349 1.00 0.00 N ATOM 388 CA GLU A 96 3.534 7.335 6.518 1.00 0.00 C ATOM 389 C GLU A 96 3.629 8.688 7.217 1.00 0.00 C ATOM 390 O GLU A 96 2.640 9.197 7.743 1.00 0.00 O ATOM 391 CB GLU A 96 3.899 6.212 7.493 1.00 0.00 C ATOM 392 CG GLU A 96 2.815 5.155 7.636 1.00 0.00 C ATOM 393 CD GLU A 96 2.138 5.192 8.992 1.00 0.00 C ATOM 394 OE1 GLU A 96 1.930 6.304 9.520 1.00 0.00 O ATOM 395 OE2 GLU A 96 1.817 4.110 9.524 1.00 0.00 O ATOM 0 H GLU A 96 5.192 6.649 5.433 1.00 0.00 H new ATOM 0 HA GLU A 96 2.507 7.193 6.182 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.819 5.734 7.156 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.105 6.645 8.472 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.067 5.300 6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 96 3.252 4.169 7.479 1.00 0.00 H new ATOM 402 N GLU A 97 4.826 9.263 7.216 1.00 0.00 N ATOM 403 CA GLU A 97 5.053 10.558 7.849 1.00 0.00 C ATOM 404 C GLU A 97 4.726 11.697 6.889 1.00 0.00 C ATOM 405 O GLU A 97 4.286 12.768 7.305 1.00 0.00 O ATOM 406 CB GLU A 97 6.504 10.670 8.324 1.00 0.00 C ATOM 407 CG GLU A 97 6.639 10.831 9.829 1.00 0.00 C ATOM 408 CD GLU A 97 7.859 11.643 10.221 1.00 0.00 C ATOM 409 OE1 GLU A 97 7.796 12.887 10.140 1.00 0.00 O ATOM 410 OE2 GLU A 97 8.879 11.033 10.608 1.00 0.00 O ATOM 0 H GLU A 97 5.654 8.854 6.784 1.00 0.00 H new ATOM 0 HA GLU A 97 4.391 10.635 8.712 1.00 0.00 H new ATOM 0 HB2 GLU A 97 7.050 9.780 8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 97 6.974 11.521 7.832 1.00 0.00 H new ATOM 0 HG2 GLU A 97 5.744 11.314 10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 97 6.698 9.846 10.292 1.00 0.00 H new ATOM 417 N ASP A 98 4.944 11.457 5.599 1.00 0.00 N ATOM 418 CA ASP A 98 4.673 12.463 4.576 1.00 0.00 C ATOM 419 C ASP A 98 4.453 11.812 3.217 1.00 0.00 C ATOM 420 O ASP A 98 5.395 11.641 2.443 1.00 0.00 O ATOM 421 CB ASP A 98 5.827 13.463 4.486 1.00 0.00 C ATOM 422 CG ASP A 98 7.185 12.802 4.623 1.00 0.00 C ATOM 423 OD1 ASP A 98 7.477 12.264 5.712 1.00 0.00 O ATOM 424 OD2 ASP A 98 7.958 12.823 3.642 1.00 0.00 O ATOM 0 H ASP A 98 5.307 10.575 5.237 1.00 0.00 H new ATOM 0 HA ASP A 98 3.764 12.992 4.862 1.00 0.00 H new ATOM 0 HB2 ASP A 98 5.776 13.985 3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 98 5.713 14.215 5.267 1.00 0.00 H new ATOM 429 N PRO A 99 3.204 11.437 2.906 1.00 0.00 N ATOM 430 CA PRO A 99 2.871 10.804 1.636 1.00 0.00 C ATOM 431 C PRO A 99 2.696 11.815 0.507 1.00 0.00 C ATOM 432 O PRO A 99 1.652 11.859 -0.144 1.00 0.00 O ATOM 433 CB PRO A 99 1.551 10.102 1.943 1.00 0.00 C ATOM 434 CG PRO A 99 0.901 10.965 2.971 1.00 0.00 C ATOM 435 CD PRO A 99 2.016 11.597 3.769 1.00 0.00 C ATOM 0 HA PRO A 99 3.659 10.136 1.287 1.00 0.00 H new ATOM 0 HB2 PRO A 99 0.932 10.013 1.050 1.00 0.00 H new ATOM 0 HB3 PRO A 99 1.716 9.092 2.319 1.00 0.00 H new ATOM 0 HG2 PRO A 99 0.280 11.728 2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 99 0.249 10.376 3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 99 1.812 12.647 3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 99 2.150 11.101 4.730 1.00 0.00 H new ATOM 443 N ILE A 100 3.723 12.628 0.283 1.00 0.00 N ATOM 444 CA ILE A 100 3.684 13.639 -0.765 1.00 0.00 C ATOM 445 C ILE A 100 4.676 13.312 -1.876 1.00 0.00 C ATOM 446 O ILE A 100 5.749 12.764 -1.624 1.00 0.00 O ATOM 447 CB ILE A 100 3.998 15.039 -0.199 1.00 0.00 C ATOM 448 CG1 ILE A 100 3.891 16.095 -1.300 1.00 0.00 C ATOM 449 CG2 ILE A 100 5.383 15.060 0.432 1.00 0.00 C ATOM 450 CD1 ILE A 100 3.296 17.403 -0.827 1.00 0.00 C ATOM 0 H ILE A 100 4.593 12.606 0.815 1.00 0.00 H new ATOM 0 HA ILE A 100 2.674 13.640 -1.175 1.00 0.00 H new ATOM 0 HB ILE A 100 3.266 15.273 0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 100 4.884 16.284 -1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 100 3.281 15.700 -2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 100 5.588 16.055 0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 100 5.424 14.333 1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 100 6.130 14.807 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 100 3.251 18.104 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 100 2.290 17.228 -0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.918 17.820 -0.035 1.00 0.00 H new ATOM 462 N GLY A 101 4.311 13.651 -3.109 1.00 0.00 N ATOM 463 CA GLY A 101 5.179 13.387 -4.239 1.00 0.00 C ATOM 464 C GLY A 101 4.681 12.241 -5.098 1.00 0.00 C ATOM 465 O GLY A 101 4.829 11.074 -4.736 1.00 0.00 O ATOM 0 H GLY A 101 3.428 14.104 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 101 5.259 14.286 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 101 6.181 13.157 -3.877 1.00 0.00 H new ATOM 469 N GLU A 102 4.088 12.574 -6.241 1.00 0.00 N ATOM 470 CA GLU A 102 3.566 11.564 -7.155 1.00 0.00 C ATOM 471 C GLU A 102 4.692 10.698 -7.714 1.00 0.00 C ATOM 472 O GLU A 102 4.478 9.539 -8.067 1.00 0.00 O ATOM 473 CB GLU A 102 2.803 12.231 -8.302 1.00 0.00 C ATOM 474 CG GLU A 102 1.593 11.437 -8.769 1.00 0.00 C ATOM 475 CD GLU A 102 1.799 10.808 -10.135 1.00 0.00 C ATOM 476 OE1 GLU A 102 2.692 9.946 -10.261 1.00 0.00 O ATOM 477 OE2 GLU A 102 1.068 11.181 -11.074 1.00 0.00 O ATOM 0 H GLU A 102 3.957 13.535 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 102 2.884 10.923 -6.596 1.00 0.00 H new ATOM 0 HB2 GLU A 102 2.477 13.221 -7.983 1.00 0.00 H new ATOM 0 HB3 GLU A 102 3.481 12.374 -9.144 1.00 0.00 H new ATOM 0 HG2 GLU A 102 1.374 10.655 -8.042 1.00 0.00 H new ATOM 0 HG3 GLU A 102 0.723 12.093 -8.803 1.00 0.00 H new ATOM 484 N ASP A 103 5.890 11.267 -7.791 1.00 0.00 N ATOM 485 CA ASP A 103 7.047 10.545 -8.306 1.00 0.00 C ATOM 486 C ASP A 103 7.515 9.484 -7.314 1.00 0.00 C ATOM 487 O ASP A 103 8.078 8.460 -7.706 1.00 0.00 O ATOM 488 CB ASP A 103 8.189 11.517 -8.608 1.00 0.00 C ATOM 489 CG ASP A 103 8.604 12.316 -7.388 1.00 0.00 C ATOM 490 OD1 ASP A 103 7.797 13.145 -6.919 1.00 0.00 O ATOM 491 OD2 ASP A 103 9.737 12.112 -6.903 1.00 0.00 O ATOM 0 H ASP A 103 6.085 12.226 -7.503 1.00 0.00 H new ATOM 0 HA ASP A 103 6.750 10.047 -9.229 1.00 0.00 H new ATOM 0 HB2 ASP A 103 9.047 10.960 -8.984 1.00 0.00 H new ATOM 0 HB3 ASP A 103 7.881 12.200 -9.399 1.00 0.00 H new ATOM 496 N GLU A 104 7.282 9.734 -6.029 1.00 0.00 N ATOM 497 CA GLU A 104 7.683 8.800 -4.984 1.00 0.00 C ATOM 498 C GLU A 104 6.839 7.531 -5.031 1.00 0.00 C ATOM 499 O GLU A 104 7.347 6.428 -4.831 1.00 0.00 O ATOM 500 CB GLU A 104 7.562 9.457 -3.608 1.00 0.00 C ATOM 501 CG GLU A 104 8.689 9.090 -2.657 1.00 0.00 C ATOM 502 CD GLU A 104 8.531 9.729 -1.291 1.00 0.00 C ATOM 503 OE1 GLU A 104 9.002 10.872 -1.112 1.00 0.00 O ATOM 504 OE2 GLU A 104 7.937 9.086 -0.400 1.00 0.00 O ATOM 0 H GLU A 104 6.818 10.575 -5.687 1.00 0.00 H new ATOM 0 HA GLU A 104 8.724 8.527 -5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 104 7.541 10.540 -3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 104 6.611 9.169 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 104 8.726 8.006 -2.545 1.00 0.00 H new ATOM 0 HG3 GLU A 104 9.640 9.399 -3.091 1.00 0.00 H new ATOM 511 N THR A 105 5.549 7.695 -5.299 1.00 0.00 N ATOM 512 CA THR A 105 4.634 6.562 -5.374 1.00 0.00 C ATOM 513 C THR A 105 4.896 5.737 -6.629 1.00 0.00 C ATOM 514 O THR A 105 4.753 4.514 -6.621 1.00 0.00 O ATOM 515 CB THR A 105 3.183 7.046 -5.361 1.00 0.00 C ATOM 516 OG1 THR A 105 2.288 5.953 -5.436 1.00 0.00 O ATOM 517 CG2 THR A 105 2.855 7.987 -6.499 1.00 0.00 C ATOM 0 H THR A 105 5.113 8.601 -5.468 1.00 0.00 H new ATOM 0 HA THR A 105 4.805 5.931 -4.502 1.00 0.00 H new ATOM 0 HB THR A 105 3.069 7.585 -4.421 1.00 0.00 H new ATOM 0 HG1 THR A 105 1.366 6.284 -5.425 1.00 0.00 H new ATOM 0 HG21 THR A 105 1.811 8.292 -6.430 1.00 0.00 H new ATOM 0 HG22 THR A 105 3.495 8.868 -6.439 1.00 0.00 H new ATOM 0 HG23 THR A 105 3.023 7.481 -7.450 1.00 0.00 H new ATOM 525 N THR A 106 5.282 6.412 -7.705 1.00 0.00 N ATOM 526 CA THR A 106 5.566 5.742 -8.967 1.00 0.00 C ATOM 527 C THR A 106 6.864 4.948 -8.876 1.00 0.00 C ATOM 528 O THR A 106 6.999 3.887 -9.487 1.00 0.00 O ATOM 529 CB THR A 106 5.657 6.764 -10.102 1.00 0.00 C ATOM 530 OG1 THR A 106 4.578 7.680 -10.039 1.00 0.00 O ATOM 531 CG2 THR A 106 5.641 6.132 -11.478 1.00 0.00 C ATOM 0 H THR A 106 5.405 7.424 -7.728 1.00 0.00 H new ATOM 0 HA THR A 106 4.750 5.050 -9.177 1.00 0.00 H new ATOM 0 HB THR A 106 6.613 7.268 -9.961 1.00 0.00 H new ATOM 0 HG1 THR A 106 4.738 8.325 -9.319 1.00 0.00 H new ATOM 0 HG21 THR A 106 5.708 6.911 -12.237 1.00 0.00 H new ATOM 0 HG22 THR A 106 6.489 5.455 -11.577 1.00 0.00 H new ATOM 0 HG23 THR A 106 4.714 5.575 -11.612 1.00 0.00 H new ATOM 539 N TYR A 107 7.815 5.467 -8.107 1.00 0.00 N ATOM 540 CA TYR A 107 9.104 4.808 -7.932 1.00 0.00 C ATOM 541 C TYR A 107 8.953 3.526 -7.120 1.00 0.00 C ATOM 542 O TYR A 107 9.664 2.547 -7.347 1.00 0.00 O ATOM 543 CB TYR A 107 10.093 5.751 -7.244 1.00 0.00 C ATOM 544 CG TYR A 107 11.495 5.672 -7.802 1.00 0.00 C ATOM 545 CD1 TYR A 107 11.849 6.378 -8.946 1.00 0.00 C ATOM 546 CD2 TYR A 107 12.467 4.894 -7.186 1.00 0.00 C ATOM 547 CE1 TYR A 107 13.130 6.310 -9.459 1.00 0.00 C ATOM 548 CE2 TYR A 107 13.751 4.821 -7.692 1.00 0.00 C ATOM 549 CZ TYR A 107 14.077 5.530 -8.830 1.00 0.00 C ATOM 550 OH TYR A 107 15.354 5.459 -9.337 1.00 0.00 O ATOM 0 H TYR A 107 7.717 6.343 -7.594 1.00 0.00 H new ATOM 0 HA TYR A 107 9.489 4.548 -8.918 1.00 0.00 H new ATOM 0 HB2 TYR A 107 9.731 6.775 -7.338 1.00 0.00 H new ATOM 0 HB3 TYR A 107 10.122 5.520 -6.179 1.00 0.00 H new ATOM 0 HD1 TYR A 107 11.110 6.990 -9.442 1.00 0.00 H new ATOM 0 HD2 TYR A 107 12.215 4.336 -6.296 1.00 0.00 H new ATOM 0 HE1 TYR A 107 13.388 6.865 -10.349 1.00 0.00 H new ATOM 0 HE2 TYR A 107 14.495 4.212 -7.200 1.00 0.00 H new ATOM 0 HH TYR A 107 15.897 4.867 -8.775 1.00 0.00 H new ATOM 560 N LEU A 108 8.022 3.542 -6.171 1.00 0.00 N ATOM 561 CA LEU A 108 7.776 2.381 -5.322 1.00 0.00 C ATOM 562 C LEU A 108 7.168 1.236 -6.127 1.00 0.00 C ATOM 563 O LEU A 108 7.499 0.070 -5.914 1.00 0.00 O ATOM 564 CB LEU A 108 6.849 2.756 -4.164 1.00 0.00 C ATOM 565 CG LEU A 108 7.133 2.036 -2.846 1.00 0.00 C ATOM 566 CD1 LEU A 108 8.248 2.737 -2.084 1.00 0.00 C ATOM 567 CD2 LEU A 108 5.872 1.958 -1.999 1.00 0.00 C ATOM 0 H LEU A 108 7.426 4.345 -5.971 1.00 0.00 H new ATOM 0 HA LEU A 108 8.732 2.049 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 108 6.920 3.831 -3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 108 5.821 2.547 -4.460 1.00 0.00 H new ATOM 0 HG LEU A 108 7.458 1.020 -3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 108 8.436 2.210 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 108 9.155 2.740 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 108 7.952 3.764 -1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 108 6.093 1.442 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 108 5.516 2.965 -1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 108 5.102 1.410 -2.542 1.00 0.00 H new ATOM 579 N LYS A 109 6.279 1.581 -7.051 1.00 0.00 N ATOM 580 CA LYS A 109 5.624 0.583 -7.891 1.00 0.00 C ATOM 581 C LYS A 109 6.613 -0.036 -8.872 1.00 0.00 C ATOM 582 O LYS A 109 6.476 -1.198 -9.257 1.00 0.00 O ATOM 583 CB LYS A 109 4.454 1.215 -8.650 1.00 0.00 C ATOM 584 CG LYS A 109 3.092 0.867 -8.071 1.00 0.00 C ATOM 585 CD LYS A 109 2.348 -0.128 -8.946 1.00 0.00 C ATOM 586 CE LYS A 109 0.872 0.217 -9.051 1.00 0.00 C ATOM 587 NZ LYS A 109 0.151 -0.029 -7.771 1.00 0.00 N ATOM 0 H LYS A 109 5.995 2.543 -7.238 1.00 0.00 H new ATOM 0 HA LYS A 109 5.242 -0.208 -7.245 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.574 2.298 -8.648 1.00 0.00 H new ATOM 0 HB3 LYS A 109 4.490 0.892 -9.690 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.217 0.451 -7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 109 2.498 1.775 -7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 109 2.791 -0.141 -9.942 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.460 -1.131 -8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 109 0.763 1.264 -9.333 1.00 0.00 H new ATOM 0 HE3 LYS A 109 0.416 -0.376 -9.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 -0.853 0.219 -7.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 0.233 -1.033 -7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 0.569 0.556 -7.019 1.00 0.00 H new ATOM 601 N ASN A 110 7.610 0.745 -9.272 1.00 0.00 N ATOM 602 CA ASN A 110 8.624 0.271 -10.208 1.00 0.00 C ATOM 603 C ASN A 110 9.717 -0.507 -9.481 1.00 0.00 C ATOM 604 O ASN A 110 10.385 -1.354 -10.073 1.00 0.00 O ATOM 605 CB ASN A 110 9.238 1.450 -10.966 1.00 0.00 C ATOM 606 CG ASN A 110 8.330 1.967 -12.064 1.00 0.00 C ATOM 607 OD1 ASN A 110 7.172 2.308 -11.820 1.00 0.00 O ATOM 608 ND2 ASN A 110 8.851 2.027 -13.285 1.00 0.00 N ATOM 0 H ASN A 110 7.738 1.709 -8.963 1.00 0.00 H new ATOM 0 HA ASN A 110 8.141 -0.398 -10.920 1.00 0.00 H new ATOM 0 HB2 ASN A 110 9.452 2.257 -10.265 1.00 0.00 H new ATOM 0 HB3 ASN A 110 10.190 1.143 -11.400 1.00 0.00 H new ATOM 0 HD21 ASN A 110 8.287 2.366 -14.064 1.00 0.00 H new ATOM 0 HD22 ASN A 110 9.815 1.734 -13.443 1.00 0.00 H new ATOM 615 N SER A 111 9.894 -0.213 -8.196 1.00 0.00 N ATOM 616 CA SER A 111 10.909 -0.888 -7.393 1.00 0.00 C ATOM 617 C SER A 111 10.278 -1.949 -6.495 1.00 0.00 C ATOM 618 O SER A 111 10.665 -2.105 -5.337 1.00 0.00 O ATOM 619 CB SER A 111 11.672 0.129 -6.542 1.00 0.00 C ATOM 620 OG SER A 111 10.789 0.878 -5.725 1.00 0.00 O ATOM 0 H SER A 111 9.350 0.486 -7.690 1.00 0.00 H new ATOM 0 HA SER A 111 11.605 -1.381 -8.071 1.00 0.00 H new ATOM 0 HB2 SER A 111 12.399 -0.389 -5.917 1.00 0.00 H new ATOM 0 HB3 SER A 111 12.232 0.803 -7.191 1.00 0.00 H new ATOM 0 HG SER A 111 10.603 1.741 -6.150 1.00 0.00 H new ATOM 626 N VAL A 112 9.308 -2.678 -7.037 1.00 0.00 N ATOM 627 CA VAL A 112 8.630 -3.725 -6.289 1.00 0.00 C ATOM 628 C VAL A 112 9.320 -5.069 -6.486 1.00 0.00 C ATOM 629 O VAL A 112 10.050 -5.270 -7.458 1.00 0.00 O ATOM 630 CB VAL A 112 7.152 -3.850 -6.706 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.410 -4.789 -5.768 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.488 -2.482 -6.735 1.00 0.00 C ATOM 0 H VAL A 112 8.975 -2.561 -7.994 1.00 0.00 H new ATOM 0 HA VAL A 112 8.676 -3.445 -5.237 1.00 0.00 H new ATOM 0 HB VAL A 112 7.112 -4.270 -7.711 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.368 -4.865 -6.078 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.871 -5.776 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 112 6.458 -4.400 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.445 -2.590 -7.032 1.00 0.00 H new ATOM 0 HG22 VAL A 112 6.539 -2.032 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 112 7.004 -1.842 -7.451 1.00 0.00 H new ATOM 642 N CYS A 113 9.085 -5.983 -5.555 1.00 0.00 N ATOM 643 CA CYS A 113 9.684 -7.313 -5.616 1.00 0.00 C ATOM 644 C CYS A 113 8.703 -8.333 -6.189 1.00 0.00 C ATOM 645 O CYS A 113 8.786 -9.522 -5.886 1.00 0.00 O ATOM 646 CB CYS A 113 10.137 -7.752 -4.221 1.00 0.00 C ATOM 647 SG CYS A 113 11.880 -8.270 -4.133 1.00 0.00 S ATOM 0 H CYS A 113 8.483 -5.829 -4.746 1.00 0.00 H new ATOM 0 HA CYS A 113 10.550 -7.263 -6.277 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.978 -6.929 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.507 -8.577 -3.889 1.00 0.00 H new ATOM 652 N ALA A 114 7.776 -7.861 -7.018 1.00 0.00 N ATOM 653 CA ALA A 114 6.784 -8.736 -7.629 1.00 0.00 C ATOM 654 C ALA A 114 5.850 -7.953 -8.546 1.00 0.00 C ATOM 655 O ALA A 114 5.644 -6.755 -8.361 1.00 0.00 O ATOM 656 CB ALA A 114 5.982 -9.459 -6.556 1.00 0.00 C ATOM 0 H ALA A 114 7.692 -6.879 -7.281 1.00 0.00 H new ATOM 0 HA ALA A 114 7.313 -9.473 -8.233 1.00 0.00 H new ATOM 0 HB1 ALA A 114 5.245 -10.109 -7.028 1.00 0.00 H new ATOM 0 HB2 ALA A 114 6.654 -10.059 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 114 5.472 -8.728 -5.929 1.00 0.00 H new ATOM 710 N ASN A 119 3.336 -6.847 -1.630 1.00 0.00 N ATOM 711 CA ASN A 119 3.797 -6.924 -0.248 1.00 0.00 C ATOM 712 C ASN A 119 5.321 -6.880 -0.179 1.00 0.00 C ATOM 713 O ASN A 119 5.893 -6.480 0.836 1.00 0.00 O ATOM 714 CB ASN A 119 3.278 -8.202 0.416 1.00 0.00 C ATOM 715 CG ASN A 119 2.448 -7.916 1.652 1.00 0.00 C ATOM 716 OD1 ASN A 119 2.675 -6.927 2.350 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.480 -8.782 1.929 1.00 0.00 N ATOM 0 HA ASN A 119 3.403 -6.061 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.677 -8.762 -0.300 1.00 0.00 H new ATOM 0 HB3 ASN A 119 4.122 -8.836 0.687 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.889 -8.641 2.748 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.328 -9.588 1.323 1.00 0.00 H new ATOM 724 N SER A 120 5.974 -7.291 -1.260 1.00 0.00 N ATOM 725 CA SER A 120 7.431 -7.294 -1.317 1.00 0.00 C ATOM 726 C SER A 120 7.946 -6.108 -2.126 1.00 0.00 C ATOM 727 O SER A 120 7.547 -5.907 -3.274 1.00 0.00 O ATOM 728 CB SER A 120 7.937 -8.602 -1.929 1.00 0.00 C ATOM 729 OG SER A 120 7.411 -8.790 -3.232 1.00 0.00 O ATOM 0 H SER A 120 5.518 -7.626 -2.108 1.00 0.00 H new ATOM 0 HA SER A 120 7.809 -7.208 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 120 9.026 -8.591 -1.971 1.00 0.00 H new ATOM 0 HB3 SER A 120 7.651 -9.440 -1.293 1.00 0.00 H new ATOM 0 HG SER A 120 7.345 -7.924 -3.686 1.00 0.00 H new ATOM 735 N VAL A 121 8.828 -5.322 -1.519 1.00 0.00 N ATOM 736 CA VAL A 121 9.394 -4.153 -2.179 1.00 0.00 C ATOM 737 C VAL A 121 10.910 -4.265 -2.289 1.00 0.00 C ATOM 738 O VAL A 121 11.537 -5.057 -1.585 1.00 0.00 O ATOM 739 CB VAL A 121 9.039 -2.856 -1.422 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.414 -1.634 -2.245 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.561 -2.834 -1.066 1.00 0.00 C ATOM 0 H VAL A 121 9.167 -5.474 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 121 8.962 -4.112 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 121 9.614 -2.830 -0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.155 -0.730 -1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.486 -1.644 -2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.870 -1.651 -3.189 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.329 -1.912 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 121 6.966 -2.885 -1.978 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.327 -3.689 -0.432 1.00 0.00 H new ATOM 751 N CYS A 122 11.498 -3.470 -3.179 1.00 0.00 N ATOM 752 CA CYS A 122 12.942 -3.482 -3.379 1.00 0.00 C ATOM 753 C CYS A 122 13.567 -2.179 -2.895 1.00 0.00 C ATOM 754 O CYS A 122 13.184 -1.095 -3.335 1.00 0.00 O ATOM 755 CB CYS A 122 13.272 -3.698 -4.857 1.00 0.00 C ATOM 756 SG CYS A 122 12.856 -5.360 -5.478 1.00 0.00 S ATOM 0 H CYS A 122 10.996 -2.810 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 122 13.357 -4.304 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.737 -2.956 -5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.337 -3.521 -5.010 1.00 0.00 H new ATOM 761 N CYS A 123 14.530 -2.293 -1.986 1.00 0.00 N ATOM 762 CA CYS A 123 15.209 -1.123 -1.441 1.00 0.00 C ATOM 763 C CYS A 123 16.717 -1.229 -1.645 1.00 0.00 C ATOM 764 O CYS A 123 17.357 -2.154 -1.143 1.00 0.00 O ATOM 765 CB CYS A 123 14.891 -0.974 0.048 1.00 0.00 C ATOM 766 SG CYS A 123 13.408 0.026 0.394 1.00 0.00 S ATOM 0 H CYS A 123 14.858 -3.183 -1.611 1.00 0.00 H new ATOM 0 HA CYS A 123 14.850 -0.241 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 123 14.757 -1.965 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.747 -0.521 0.548 1.00 0.00 H new ATOM 771 N GLY A 124 17.278 -0.278 -2.383 1.00 0.00 N ATOM 772 CA GLY A 124 18.705 -0.282 -2.641 1.00 0.00 C ATOM 773 C GLY A 124 19.388 0.980 -2.152 1.00 0.00 C ATOM 774 O GLY A 124 20.599 1.138 -2.407 1.00 0.00 O ATOM 775 OXT GLY A 124 18.707 1.813 -1.513 1.00 0.00 O ATOM 0 H GLY A 124 16.769 0.497 -2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.156 -1.147 -2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.877 -0.393 -3.712 1.00 0.00 H new