USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -4.08! C(o=-4.1!,f=-3.8!) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.632 USER MOD Single : A 71 ASN : amide:sc= -1.79! K(o=-1.8!,f=0.01) USER MOD Single : A 75 THR OG1 : rot 92:sc= -0.599! USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 ASN : amide:sc= -0.0803 X(o=-0.08,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.723 -1.036 6.241 1.00 0.00 N ATOM 2 CA SER A 57 -10.770 -0.004 6.728 1.00 0.00 C ATOM 3 C SER A 57 -10.636 1.140 5.734 1.00 0.00 C ATOM 4 O SER A 57 -11.312 1.170 4.705 1.00 0.00 O ATOM 5 CB SER A 57 -9.402 -0.657 6.939 1.00 0.00 C ATOM 6 OG SER A 57 -9.093 -0.763 8.318 1.00 0.00 O ATOM 0 HA SER A 57 -11.149 0.406 7.664 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.395 -1.648 6.485 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.634 -0.070 6.435 1.00 0.00 H new ATOM 0 HG SER A 57 -8.215 -1.185 8.425 1.00 0.00 H new ATOM 11 N ASP A 58 -9.743 2.068 6.046 1.00 0.00 N ATOM 12 CA ASP A 58 -9.489 3.206 5.181 1.00 0.00 C ATOM 13 C ASP A 58 -8.975 2.728 3.827 1.00 0.00 C ATOM 14 O ASP A 58 -8.489 1.604 3.705 1.00 0.00 O ATOM 15 CB ASP A 58 -8.470 4.148 5.828 1.00 0.00 C ATOM 16 CG ASP A 58 -8.994 5.564 5.974 1.00 0.00 C ATOM 17 OD1 ASP A 58 -10.047 5.876 5.379 1.00 0.00 O ATOM 18 OD2 ASP A 58 -8.348 6.365 6.684 1.00 0.00 O ATOM 0 H ASP A 58 -9.181 2.053 6.897 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.422 3.750 5.034 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.197 3.763 6.810 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -7.561 4.161 5.227 1.00 0.00 H new ATOM 22 N PRO A 59 -9.074 3.572 2.788 1.00 0.00 N ATOM 23 CA PRO A 59 -8.615 3.226 1.437 1.00 0.00 C ATOM 24 C PRO A 59 -7.212 2.631 1.401 1.00 0.00 C ATOM 25 O PRO A 59 -6.773 2.100 0.381 1.00 0.00 O ATOM 26 CB PRO A 59 -8.634 4.565 0.711 1.00 0.00 C ATOM 27 CG PRO A 59 -9.699 5.347 1.398 1.00 0.00 C ATOM 28 CD PRO A 59 -9.643 4.933 2.844 1.00 0.00 C ATOM 0 HA PRO A 59 -9.247 2.457 0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.668 5.066 0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.855 4.439 -0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.528 6.418 1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.678 5.136 0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.018 5.606 3.431 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.632 4.937 3.302 1.00 0.00 H new ATOM 33 N LEU A 60 -6.518 2.726 2.518 1.00 0.00 N ATOM 34 CA LEU A 60 -5.161 2.203 2.632 1.00 0.00 C ATOM 35 C LEU A 60 -5.127 0.704 2.353 1.00 0.00 C ATOM 36 O LEU A 60 -4.119 0.174 1.883 1.00 0.00 O ATOM 37 CB LEU A 60 -4.598 2.484 4.026 1.00 0.00 C ATOM 38 CG LEU A 60 -3.193 1.934 4.280 1.00 0.00 C ATOM 39 CD1 LEU A 60 -2.144 2.826 3.635 1.00 0.00 C ATOM 40 CD2 LEU A 60 -2.936 1.801 5.774 1.00 0.00 C ATOM 0 H LEU A 60 -6.871 3.164 3.369 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.544 2.707 1.888 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.584 3.562 4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.276 2.062 4.767 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.124 0.944 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.152 2.418 3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.316 2.871 2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.211 3.829 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.932 1.408 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.024 2.779 6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.667 1.120 6.210 1.00 0.00 H new ATOM 51 N GLU A 61 -6.230 0.023 2.647 1.00 0.00 N ATOM 52 CA GLU A 61 -6.313 -1.417 2.428 1.00 0.00 C ATOM 53 C GLU A 61 -6.164 -1.747 0.951 1.00 0.00 C ATOM 54 O GLU A 61 -5.301 -2.535 0.562 1.00 0.00 O ATOM 55 CB GLU A 61 -7.638 -1.965 2.963 1.00 0.00 C ATOM 56 CG GLU A 61 -7.482 -3.233 3.786 1.00 0.00 C ATOM 57 CD GLU A 61 -8.813 -3.862 4.145 1.00 0.00 C ATOM 58 OE1 GLU A 61 -9.708 -3.896 3.274 1.00 0.00 O ATOM 59 OE2 GLU A 61 -8.961 -4.323 5.297 1.00 0.00 O ATOM 0 H GLU A 61 -7.075 0.442 3.036 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.495 -1.891 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.117 -1.201 3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.304 -2.166 2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.883 -3.953 3.228 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.934 -3.003 4.700 1.00 0.00 H new ATOM 64 N GLU A 62 -6.996 -1.127 0.129 1.00 0.00 N ATOM 65 CA GLU A 62 -6.940 -1.342 -1.309 1.00 0.00 C ATOM 66 C GLU A 62 -5.609 -0.871 -1.853 1.00 0.00 C ATOM 67 O GLU A 62 -5.135 -1.355 -2.879 1.00 0.00 O ATOM 68 CB GLU A 62 -8.062 -0.606 -2.029 1.00 0.00 C ATOM 69 CG GLU A 62 -9.431 -1.239 -1.841 1.00 0.00 C ATOM 70 CD GLU A 62 -10.423 -0.301 -1.178 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.227 0.028 0.011 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.395 0.105 -1.849 1.00 0.00 O ATOM 0 H GLU A 62 -7.717 -0.472 0.432 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.058 -2.411 -1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.096 0.423 -1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.833 -0.567 -3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.821 -1.547 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.330 -2.141 -1.237 1.00 0.00 H new ATOM 77 N TYR A 63 -5.009 0.092 -1.170 1.00 0.00 N ATOM 78 CA TYR A 63 -3.737 0.623 -1.609 1.00 0.00 C ATOM 79 C TYR A 63 -2.720 -0.482 -1.767 1.00 0.00 C ATOM 80 O TYR A 63 -2.217 -0.711 -2.863 1.00 0.00 O ATOM 81 CB TYR A 63 -3.210 1.673 -0.646 1.00 0.00 C ATOM 82 CG TYR A 63 -3.239 3.054 -1.240 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.319 3.473 -2.000 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.177 3.923 -1.073 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.346 4.724 -2.571 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.188 5.175 -1.643 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.276 5.576 -2.393 1.00 0.00 C ATOM 88 OH TYR A 63 -3.292 6.826 -2.966 1.00 0.00 O ATOM 0 H TYR A 63 -5.381 0.515 -0.320 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.901 1.097 -2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.807 1.659 0.266 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.188 1.423 -0.362 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.155 2.805 -2.147 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.325 3.614 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.199 5.037 -3.155 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.349 5.841 -1.505 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.463 7.299 -2.742 1.00 0.00 H new ATOM 97 N CYS A 64 -2.421 -1.182 -0.680 1.00 0.00 N ATOM 98 CA CYS A 64 -1.463 -2.264 -0.765 1.00 0.00 C ATOM 99 C CYS A 64 -1.982 -3.322 -1.736 1.00 0.00 C ATOM 100 O CYS A 64 -1.211 -4.088 -2.303 1.00 0.00 O ATOM 101 CB CYS A 64 -1.151 -2.875 0.609 1.00 0.00 C ATOM 102 SG CYS A 64 0.207 -2.037 1.509 1.00 0.00 S ATOM 0 H CYS A 64 -2.819 -1.023 0.246 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.522 -1.860 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.052 -2.844 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.891 -3.925 0.477 1.00 0.00 H new ATOM 106 N LYS A 65 -3.298 -3.337 -1.961 1.00 0.00 N ATOM 107 CA LYS A 65 -3.877 -4.282 -2.907 1.00 0.00 C ATOM 108 C LYS A 65 -3.339 -3.971 -4.299 1.00 0.00 C ATOM 109 O LYS A 65 -2.984 -4.874 -5.055 1.00 0.00 O ATOM 110 CB LYS A 65 -5.406 -4.210 -2.892 1.00 0.00 C ATOM 111 CG LYS A 65 -6.070 -5.280 -3.744 1.00 0.00 C ATOM 112 CD LYS A 65 -7.309 -4.744 -4.446 1.00 0.00 C ATOM 113 CE LYS A 65 -6.975 -3.573 -5.358 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.250 -3.884 -6.788 1.00 0.00 N ATOM 0 H LYS A 65 -3.969 -2.716 -1.508 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.597 -5.296 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.757 -4.305 -1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.719 -3.228 -3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.361 -5.648 -4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.344 -6.128 -3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.770 -5.541 -5.030 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.041 -4.429 -3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.558 -2.702 -5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.924 -3.310 -5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -7.009 -3.060 -7.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.675 -4.699 -7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.258 -4.110 -6.906 1.00 0.00 H new ATOM 124 N ASP A 66 -3.242 -2.676 -4.611 1.00 0.00 N ATOM 125 CA ASP A 66 -2.698 -2.242 -5.896 1.00 0.00 C ATOM 126 C ASP A 66 -1.176 -2.115 -5.786 1.00 0.00 C ATOM 127 O ASP A 66 -0.442 -2.423 -6.725 1.00 0.00 O ATOM 128 CB ASP A 66 -3.313 -0.905 -6.315 1.00 0.00 C ATOM 129 CG ASP A 66 -3.724 -0.889 -7.774 1.00 0.00 C ATOM 130 OD1 ASP A 66 -3.121 -1.642 -8.568 1.00 0.00 O ATOM 131 OD2 ASP A 66 -4.648 -0.125 -8.122 1.00 0.00 O ATOM 0 H ASP A 66 -3.531 -1.916 -3.995 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.945 -2.983 -6.657 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.184 -0.698 -5.693 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.595 -0.105 -6.134 1.00 0.00 H new ATOM 135 N ASN A 67 -0.721 -1.685 -4.610 1.00 0.00 N ATOM 136 CA ASN A 67 0.688 -1.532 -4.307 1.00 0.00 C ATOM 137 C ASN A 67 1.014 -2.463 -3.144 1.00 0.00 C ATOM 138 O ASN A 67 1.157 -2.026 -2.003 1.00 0.00 O ATOM 139 CB ASN A 67 0.941 -0.086 -3.916 1.00 0.00 C ATOM 140 CG ASN A 67 0.151 0.883 -4.759 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.670 1.481 -5.701 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.115 1.042 -4.416 1.00 0.00 N ATOM 0 H ASN A 67 -1.334 -1.432 -3.835 1.00 0.00 H new ATOM 0 HA ASN A 67 1.314 -1.781 -5.164 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.682 0.055 -2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.004 0.134 -4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.709 1.684 -4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.499 0.523 -3.626 1.00 0.00 H new ATOM 148 N PRO A 68 1.071 -3.774 -3.418 1.00 0.00 N ATOM 149 CA PRO A 68 1.291 -4.790 -2.388 1.00 0.00 C ATOM 150 C PRO A 68 2.718 -4.954 -1.915 1.00 0.00 C ATOM 151 O PRO A 68 2.965 -5.800 -1.054 1.00 0.00 O ATOM 152 CB PRO A 68 0.817 -6.073 -3.068 1.00 0.00 C ATOM 153 CG PRO A 68 1.081 -5.844 -4.514 1.00 0.00 C ATOM 154 CD PRO A 68 0.854 -4.377 -4.746 1.00 0.00 C ATOM 0 HA PRO A 68 0.764 -4.513 -1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.360 -6.943 -2.698 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.241 -6.254 -2.881 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.101 -6.128 -4.775 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.415 -6.445 -5.133 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.548 -3.977 -5.485 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.153 -4.181 -5.115 1.00 0.00 H new ATOM 159 N GLU A 69 3.675 -4.197 -2.444 1.00 0.00 N ATOM 160 CA GLU A 69 5.033 -4.407 -1.964 1.00 0.00 C ATOM 161 C GLU A 69 5.558 -3.289 -1.064 1.00 0.00 C ATOM 162 O GLU A 69 5.902 -3.564 0.086 1.00 0.00 O ATOM 163 CB GLU A 69 5.977 -4.586 -3.154 1.00 0.00 C ATOM 164 CG GLU A 69 6.073 -6.023 -3.640 1.00 0.00 C ATOM 165 CD GLU A 69 6.381 -6.120 -5.121 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.228 -5.339 -5.604 1.00 0.00 O ATOM 167 OE2 GLU A 69 5.775 -6.977 -5.799 1.00 0.00 O ATOM 0 H GLU A 69 3.550 -3.479 -3.158 1.00 0.00 H new ATOM 0 HA GLU A 69 5.000 -5.306 -1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.637 -3.955 -3.975 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.971 -4.238 -2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 69 6.849 -6.542 -3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 69 5.133 -6.535 -3.434 1.00 0.00 H new ATOM 172 N THR A 70 5.614 -2.032 -1.523 1.00 0.00 N ATOM 173 CA THR A 70 6.089 -0.991 -0.631 1.00 0.00 C ATOM 174 C THR A 70 5.561 0.381 -0.902 1.00 0.00 C ATOM 175 O THR A 70 5.478 1.205 0.009 1.00 0.00 O ATOM 176 CB THR A 70 7.609 -0.980 -0.574 1.00 0.00 C ATOM 177 OG1 THR A 70 8.132 -2.278 -0.790 1.00 0.00 O ATOM 178 CG2 THR A 70 8.136 -0.484 0.745 1.00 0.00 C ATOM 0 H THR A 70 5.349 -1.730 -2.460 1.00 0.00 H new ATOM 0 HA THR A 70 5.680 -1.258 0.343 1.00 0.00 H new ATOM 0 HB THR A 70 7.930 -0.298 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.111 -2.247 -0.751 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.226 -0.497 0.730 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.788 0.535 0.916 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.776 -1.129 1.546 1.00 0.00 H new ATOM 186 N ASN A 71 5.268 0.661 -2.150 1.00 0.00 N ATOM 187 CA ASN A 71 4.819 1.982 -2.503 1.00 0.00 C ATOM 188 C ASN A 71 3.841 2.490 -1.479 1.00 0.00 C ATOM 189 O ASN A 71 4.010 3.564 -0.902 1.00 0.00 O ATOM 190 CB ASN A 71 4.181 2.013 -3.898 1.00 0.00 C ATOM 191 CG ASN A 71 4.863 1.083 -4.887 1.00 0.00 C ATOM 192 OD1 ASN A 71 5.701 1.510 -5.682 1.00 0.00 O ATOM 193 ND2 ASN A 71 4.505 -0.195 -4.839 1.00 0.00 N ATOM 0 H ASN A 71 5.332 0.002 -2.926 1.00 0.00 H new ATOM 0 HA ASN A 71 5.694 2.632 -2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.129 1.738 -3.816 1.00 0.00 H new ATOM 0 HB3 ASN A 71 4.215 3.032 -4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.929 -0.868 -5.478 1.00 0.00 H new ATOM 0 HD22 ASN A 71 3.806 -0.504 -4.163 1.00 0.00 H new ATOM 199 N GLU A 72 2.860 1.672 -1.214 1.00 0.00 N ATOM 200 CA GLU A 72 1.877 1.964 -0.207 1.00 0.00 C ATOM 201 C GLU A 72 2.165 1.122 0.983 1.00 0.00 C ATOM 202 O GLU A 72 1.631 1.322 2.074 1.00 0.00 O ATOM 203 CB GLU A 72 0.478 1.727 -0.745 1.00 0.00 C ATOM 204 CG GLU A 72 0.293 2.345 -2.114 1.00 0.00 C ATOM 205 CD GLU A 72 0.496 3.849 -2.119 1.00 0.00 C ATOM 206 OE1 GLU A 72 0.664 4.431 -1.027 1.00 0.00 O ATOM 207 OE2 GLU A 72 0.486 4.444 -3.217 1.00 0.00 O ATOM 0 H GLU A 72 2.719 0.782 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 72 1.927 3.014 0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 72 0.286 0.655 -0.800 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -0.253 2.147 -0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 72 0.995 1.887 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -0.710 2.118 -2.476 1.00 0.00 H new ATOM 212 N CYS A 73 2.941 0.085 0.708 1.00 0.00 N ATOM 213 CA CYS A 73 3.221 -0.891 1.669 1.00 0.00 C ATOM 214 C CYS A 73 4.535 -0.647 2.403 1.00 0.00 C ATOM 215 O CYS A 73 5.151 -1.579 2.920 1.00 0.00 O ATOM 216 CB CYS A 73 3.199 -2.220 0.945 1.00 0.00 C ATOM 217 SG CYS A 73 1.801 -3.307 1.401 1.00 0.00 S ATOM 0 H CYS A 73 3.380 -0.075 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 73 2.472 -0.868 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 73 3.164 -2.034 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 73 4.132 -2.745 1.147 1.00 0.00 H new ATOM 221 N ARG A 74 4.947 0.611 2.452 1.00 0.00 N ATOM 222 CA ARG A 74 6.178 0.984 3.136 1.00 0.00 C ATOM 223 C ARG A 74 6.026 0.803 4.642 1.00 0.00 C ATOM 224 O ARG A 74 6.928 0.301 5.313 1.00 0.00 O ATOM 225 CB ARG A 74 6.546 2.436 2.817 1.00 0.00 C ATOM 226 CG ARG A 74 7.828 2.900 3.489 1.00 0.00 C ATOM 227 CD ARG A 74 7.927 4.418 3.518 1.00 0.00 C ATOM 228 NE ARG A 74 7.559 5.020 2.236 1.00 0.00 N ATOM 229 CZ ARG A 74 6.337 5.460 1.943 1.00 0.00 C ATOM 230 NH1 ARG A 74 5.352 5.364 2.828 1.00 0.00 N ATOM 231 NH2 ARG A 74 6.098 6.000 0.754 1.00 0.00 N ATOM 0 H ARG A 74 4.447 1.392 2.026 1.00 0.00 H new ATOM 0 HA ARG A 74 6.978 0.333 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 74 6.651 2.547 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 74 5.728 3.086 3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 74 7.867 2.513 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 74 8.687 2.489 2.959 1.00 0.00 H new ATOM 0 HD2 ARG A 74 7.276 4.808 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 74 8.945 4.709 3.775 1.00 0.00 H new ATOM 0 HE ARG A 74 8.283 5.108 1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 74 5.527 4.950 3.743 1.00 0.00 H new ATOM 0 HH12 ARG A 74 4.420 5.705 2.592 1.00 0.00 H new ATOM 0 HH21 ARG A 74 6.849 6.077 0.068 1.00 0.00 H new ATOM 0 HH22 ARG A 74 5.163 6.338 0.526 1.00 0.00 H new ATOM 242 N THR A 75 4.865 1.206 5.163 1.00 0.00 N ATOM 243 CA THR A 75 4.562 1.090 6.592 1.00 0.00 C ATOM 244 C THR A 75 5.752 1.508 7.456 1.00 0.00 C ATOM 245 O THR A 75 6.727 2.076 6.963 1.00 0.00 O ATOM 246 CB THR A 75 4.120 -0.344 6.937 1.00 0.00 C ATOM 247 OG1 THR A 75 4.347 -0.641 8.303 1.00 0.00 O ATOM 248 CG2 THR A 75 4.815 -1.412 6.119 1.00 0.00 C ATOM 0 H THR A 75 4.113 1.619 4.611 1.00 0.00 H new ATOM 0 HA THR A 75 3.740 1.772 6.811 1.00 0.00 H new ATOM 0 HB THR A 75 3.056 -0.363 6.702 1.00 0.00 H new ATOM 0 HG1 THR A 75 3.544 -0.427 8.822 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.451 -2.395 6.419 1.00 0.00 H new ATOM 0 HG22 THR A 75 4.604 -1.255 5.061 1.00 0.00 H new ATOM 0 HG23 THR A 75 5.891 -1.356 6.287 1.00 0.00 H new ATOM 256 N TYR A 76 5.658 1.222 8.748 1.00 0.00 N ATOM 257 CA TYR A 76 6.716 1.563 9.693 1.00 0.00 C ATOM 258 C TYR A 76 8.058 0.998 9.234 1.00 0.00 C ATOM 259 O TYR A 76 9.096 1.645 9.374 1.00 0.00 O ATOM 260 CB TYR A 76 6.373 1.029 11.086 1.00 0.00 C ATOM 261 CG TYR A 76 6.589 2.036 12.193 1.00 0.00 C ATOM 262 CD1 TYR A 76 6.032 3.307 12.120 1.00 0.00 C ATOM 263 CD2 TYR A 76 7.350 1.715 13.310 1.00 0.00 C ATOM 264 CE1 TYR A 76 6.228 4.229 13.130 1.00 0.00 C ATOM 265 CE2 TYR A 76 7.550 2.633 14.324 1.00 0.00 C ATOM 266 CZ TYR A 76 6.987 3.887 14.229 1.00 0.00 C ATOM 267 OH TYR A 76 7.183 4.803 15.236 1.00 0.00 O ATOM 0 H TYR A 76 4.856 0.752 9.168 1.00 0.00 H new ATOM 0 HA TYR A 76 6.796 2.649 9.737 1.00 0.00 H new ATOM 0 HB2 TYR A 76 5.331 0.709 11.096 1.00 0.00 H new ATOM 0 HB3 TYR A 76 6.980 0.146 11.287 1.00 0.00 H new ATOM 0 HD1 TYR A 76 5.437 3.578 11.261 1.00 0.00 H new ATOM 0 HD2 TYR A 76 7.792 0.733 13.387 1.00 0.00 H new ATOM 0 HE1 TYR A 76 5.789 5.213 13.059 1.00 0.00 H new ATOM 0 HE2 TYR A 76 8.144 2.369 15.186 1.00 0.00 H new ATOM 0 HH TYR A 76 7.739 4.404 15.937 1.00 0.00 H new ATOM 276 N ASP A 77 8.027 -0.212 8.683 1.00 0.00 N ATOM 277 CA ASP A 77 9.238 -0.864 8.199 1.00 0.00 C ATOM 278 C ASP A 77 8.898 -1.997 7.238 1.00 0.00 C ATOM 279 O ASP A 77 7.784 -2.522 7.251 1.00 0.00 O ATOM 280 CB ASP A 77 10.058 -1.404 9.372 1.00 0.00 C ATOM 281 CG ASP A 77 11.545 -1.418 9.080 1.00 0.00 C ATOM 282 OD1 ASP A 77 12.018 -0.509 8.365 1.00 0.00 O ATOM 283 OD2 ASP A 77 12.237 -2.338 9.565 1.00 0.00 O ATOM 0 H ASP A 77 7.176 -0.760 8.561 1.00 0.00 H new ATOM 0 HA ASP A 77 9.830 -0.122 7.664 1.00 0.00 H new ATOM 0 HB2 ASP A 77 9.870 -0.793 10.255 1.00 0.00 H new ATOM 0 HB3 ASP A 77 9.727 -2.416 9.608 1.00 0.00 H new ATOM 287 N ASN A 78 9.864 -2.369 6.404 1.00 0.00 N ATOM 288 CA ASN A 78 9.667 -3.441 5.435 1.00 0.00 C ATOM 289 C ASN A 78 11.003 -4.042 5.009 1.00 0.00 C ATOM 290 O ASN A 78 11.955 -3.265 4.787 1.00 0.00 O ATOM 291 CB ASN A 78 8.916 -2.919 4.210 1.00 0.00 C ATOM 292 CG ASN A 78 7.913 -3.921 3.673 1.00 0.00 C ATOM 293 OD1 ASN A 78 8.270 -4.837 2.931 1.00 0.00 O ATOM 294 ND2 ASN A 78 6.649 -3.753 4.046 1.00 0.00 N ATOM 295 OXT ASN A 78 11.086 -5.283 4.902 1.00 0.00 O ATOM 0 H ASN A 78 10.791 -1.944 6.380 1.00 0.00 H new ATOM 0 HA ASN A 78 9.073 -4.221 5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.398 -1.996 4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 78 9.633 -2.672 3.427 1.00 0.00 H new ATOM 0 HD21 ASN A 78 5.930 -4.397 3.716 1.00 0.00 H new ATOM 0 HD22 ASN A 78 6.398 -2.980 4.662 1.00 0.00 H new TER 301 ASN A 78