USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 268 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 45 SER OG : rot 180:sc= -0.431 USER MOD Single : A 49 GLN : amide:sc= -5.23! C(o=-5.2!,f=-10!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0194 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.0457 X(o=0.046,f=-0.0037) USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-2,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0447) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot -43:sc= -0.327! USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 ASN : amide:sc= -4.65! C(o=-4.6!,f=-12!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS :FLIP no HD1:sc= -2.54 F(o=-4!,f=-2.5) USER MOD Single : A 85 LYS NZ :NH3+ -105:sc= -2.31 (180deg=-8.34!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 20.775 3.809 -1.802 1.00 0.00 N ATOM 2 CA SER A 45 19.375 3.467 -2.185 1.00 0.00 C ATOM 3 C SER A 45 19.096 1.988 -1.909 1.00 0.00 C ATOM 4 O SER A 45 19.944 1.267 -1.420 1.00 0.00 O ATOM 5 CB SER A 45 19.293 3.757 -3.684 1.00 0.00 C ATOM 6 OG SER A 45 18.035 3.318 -4.179 1.00 0.00 O ATOM 0 HA SER A 45 18.641 4.039 -1.618 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.416 4.824 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.101 3.248 -4.209 1.00 0.00 H new ATOM 0 HG SER A 45 17.978 3.504 -5.140 1.00 0.00 H new ATOM 14 N ASP A 46 17.915 1.529 -2.218 1.00 0.00 N ATOM 15 CA ASP A 46 17.581 0.096 -1.973 1.00 0.00 C ATOM 16 C ASP A 46 16.123 -0.178 -2.348 1.00 0.00 C ATOM 17 O ASP A 46 15.817 -0.541 -3.466 1.00 0.00 O ATOM 18 CB ASP A 46 17.798 -0.110 -0.473 1.00 0.00 C ATOM 19 CG ASP A 46 17.150 -1.427 -0.039 1.00 0.00 C ATOM 20 OD1 ASP A 46 17.699 -2.468 -0.361 1.00 0.00 O ATOM 21 OD2 ASP A 46 16.116 -1.370 0.606 1.00 0.00 O ATOM 0 H ASP A 46 17.165 2.084 -2.630 1.00 0.00 H new ATOM 0 HA ASP A 46 18.194 -0.580 -2.570 1.00 0.00 H new ATOM 0 HB2 ASP A 46 18.864 -0.126 -0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 46 17.367 0.721 0.085 1.00 0.00 H new ATOM 26 N GLY A 47 15.220 -0.007 -1.421 1.00 0.00 N ATOM 27 CA GLY A 47 13.783 -0.256 -1.726 1.00 0.00 C ATOM 28 C GLY A 47 13.045 1.079 -1.828 1.00 0.00 C ATOM 29 O GLY A 47 12.774 1.569 -2.907 1.00 0.00 O ATOM 0 H GLY A 47 15.415 0.294 -0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.689 -0.808 -2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.336 -0.872 -0.946 1.00 0.00 H new ATOM 33 N ASP A 48 12.716 1.674 -0.711 1.00 0.00 N ATOM 34 CA ASP A 48 11.994 2.984 -0.734 1.00 0.00 C ATOM 35 C ASP A 48 10.549 2.792 -1.201 1.00 0.00 C ATOM 36 O ASP A 48 9.792 3.737 -1.309 1.00 0.00 O ATOM 37 CB ASP A 48 12.763 3.850 -1.731 1.00 0.00 C ATOM 38 CG ASP A 48 13.020 5.229 -1.120 1.00 0.00 C ATOM 39 OD1 ASP A 48 12.444 5.513 -0.083 1.00 0.00 O ATOM 40 OD2 ASP A 48 13.789 5.977 -1.699 1.00 0.00 O ATOM 0 H ASP A 48 12.916 1.309 0.220 1.00 0.00 H new ATOM 0 HA ASP A 48 11.950 3.440 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.709 3.373 -1.989 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.194 3.951 -2.655 1.00 0.00 H new ATOM 45 N GLN A 49 10.159 1.579 -1.481 1.00 0.00 N ATOM 46 CA GLN A 49 8.763 1.331 -1.941 1.00 0.00 C ATOM 47 C GLN A 49 7.777 2.156 -1.112 1.00 0.00 C ATOM 48 O GLN A 49 6.835 2.722 -1.629 1.00 0.00 O ATOM 49 CB GLN A 49 8.534 -0.159 -1.719 1.00 0.00 C ATOM 50 CG GLN A 49 9.219 -0.950 -2.836 1.00 0.00 C ATOM 51 CD GLN A 49 9.777 -2.257 -2.271 1.00 0.00 C ATOM 52 OE1 GLN A 49 9.616 -3.306 -2.862 1.00 0.00 O ATOM 53 NE2 GLN A 49 10.433 -2.239 -1.142 1.00 0.00 N ATOM 0 H GLN A 49 10.747 0.748 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 49 8.615 1.616 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.932 -0.459 -0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.466 -0.376 -1.707 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.508 -1.162 -3.634 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.023 -0.359 -3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.569 -1.359 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.810 -3.105 -0.757 1.00 0.00 H new ATOM 62 N CYS A 50 7.990 2.229 0.172 1.00 0.00 N ATOM 63 CA CYS A 50 7.070 3.021 1.041 1.00 0.00 C ATOM 64 C CYS A 50 7.471 4.500 1.031 1.00 0.00 C ATOM 65 O CYS A 50 7.442 5.166 2.047 1.00 0.00 O ATOM 66 CB CYS A 50 7.243 2.432 2.442 1.00 0.00 C ATOM 67 SG CYS A 50 5.816 1.396 2.846 1.00 0.00 S ATOM 0 H CYS A 50 8.762 1.774 0.660 1.00 0.00 H new ATOM 0 HA CYS A 50 6.036 2.969 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.158 1.842 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 50 7.342 3.233 3.174 1.00 0.00 H new ATOM 72 N ALA A 51 7.843 5.021 -0.107 1.00 0.00 N ATOM 73 CA ALA A 51 8.242 6.455 -0.176 1.00 0.00 C ATOM 74 C ALA A 51 7.087 7.299 -0.721 1.00 0.00 C ATOM 75 O ALA A 51 6.636 8.234 -0.089 1.00 0.00 O ATOM 76 CB ALA A 51 9.432 6.490 -1.137 1.00 0.00 C ATOM 0 H ALA A 51 7.888 4.515 -0.992 1.00 0.00 H new ATOM 0 HA ALA A 51 8.497 6.860 0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.785 7.516 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.236 5.868 -0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.124 6.111 -2.112 1.00 0.00 H new ATOM 82 N SER A 52 6.604 6.975 -1.889 1.00 0.00 N ATOM 83 CA SER A 52 5.477 7.757 -2.471 1.00 0.00 C ATOM 84 C SER A 52 4.148 7.292 -1.871 1.00 0.00 C ATOM 85 O SER A 52 3.092 7.782 -2.220 1.00 0.00 O ATOM 86 CB SER A 52 5.522 7.461 -3.970 1.00 0.00 C ATOM 87 OG SER A 52 5.452 6.055 -4.173 1.00 0.00 O ATOM 0 H SER A 52 6.941 6.203 -2.465 1.00 0.00 H new ATOM 0 HA SER A 52 5.563 8.824 -2.264 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.692 7.955 -4.475 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.440 7.857 -4.403 1.00 0.00 H new ATOM 0 HG SER A 52 5.479 5.861 -5.133 1.00 0.00 H new ATOM 93 N SER A 53 4.193 6.350 -0.968 1.00 0.00 N ATOM 94 CA SER A 53 2.933 5.854 -0.344 1.00 0.00 C ATOM 95 C SER A 53 2.069 5.142 -1.390 1.00 0.00 C ATOM 96 O SER A 53 1.130 5.711 -1.911 1.00 0.00 O ATOM 97 CB SER A 53 2.227 7.106 0.173 1.00 0.00 C ATOM 98 OG SER A 53 1.615 6.817 1.423 1.00 0.00 O ATOM 0 H SER A 53 5.047 5.903 -0.636 1.00 0.00 H new ATOM 0 HA SER A 53 3.122 5.135 0.453 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.942 7.921 0.285 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.476 7.437 -0.545 1.00 0.00 H new ATOM 0 HG SER A 53 1.162 7.619 1.759 1.00 0.00 H new ATOM 104 N PRO A 54 2.417 3.912 -1.655 1.00 0.00 N ATOM 105 CA PRO A 54 1.661 3.105 -2.644 1.00 0.00 C ATOM 106 C PRO A 54 0.192 3.002 -2.223 1.00 0.00 C ATOM 107 O PRO A 54 -0.700 3.406 -2.943 1.00 0.00 O ATOM 108 CB PRO A 54 2.339 1.733 -2.611 1.00 0.00 C ATOM 109 CG PRO A 54 3.207 1.733 -1.390 1.00 0.00 C ATOM 110 CD PRO A 54 3.526 3.166 -1.063 1.00 0.00 C ATOM 0 HA PRO A 54 1.668 3.540 -3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 54 1.600 0.933 -2.565 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.931 1.568 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.695 1.254 -0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.122 1.168 -1.570 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.587 3.327 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 54 4.484 3.470 -1.486 1.00 0.00 H new ATOM 118 N CYS A 55 -0.066 2.471 -1.059 1.00 0.00 N ATOM 119 CA CYS A 55 -1.475 2.353 -0.588 1.00 0.00 C ATOM 120 C CYS A 55 -2.166 3.720 -0.676 1.00 0.00 C ATOM 121 O CYS A 55 -1.530 4.752 -0.589 1.00 0.00 O ATOM 122 CB CYS A 55 -1.364 1.899 0.868 1.00 0.00 C ATOM 123 SG CYS A 55 -2.730 0.781 1.275 1.00 0.00 S ATOM 0 H CYS A 55 0.638 2.114 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.062 1.657 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.411 1.395 1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.382 2.765 1.530 1.00 0.00 H new ATOM 128 N GLN A 56 -3.457 3.737 -0.854 1.00 0.00 N ATOM 129 CA GLN A 56 -4.182 5.035 -0.954 1.00 0.00 C ATOM 130 C GLN A 56 -5.500 4.972 -0.180 1.00 0.00 C ATOM 131 O GLN A 56 -5.820 3.983 0.448 1.00 0.00 O ATOM 132 CB GLN A 56 -4.450 5.222 -2.446 1.00 0.00 C ATOM 133 CG GLN A 56 -3.121 5.342 -3.189 1.00 0.00 C ATOM 134 CD GLN A 56 -3.354 5.159 -4.689 1.00 0.00 C ATOM 135 OE1 GLN A 56 -3.003 6.012 -5.479 1.00 0.00 O ATOM 136 NE2 GLN A 56 -3.937 4.073 -5.118 1.00 0.00 N ATOM 0 H GLN A 56 -4.043 2.906 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 56 -3.607 5.860 -0.532 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -5.021 4.378 -2.833 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -5.053 6.116 -2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -2.672 6.316 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -2.420 4.591 -2.825 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -4.232 3.356 -4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.098 3.941 -6.117 1.00 0.00 H new ATOM 145 N ASN A 57 -6.269 6.025 -0.227 1.00 0.00 N ATOM 146 CA ASN A 57 -7.571 6.036 0.499 1.00 0.00 C ATOM 147 C ASN A 57 -7.351 5.766 1.989 1.00 0.00 C ATOM 148 O ASN A 57 -8.105 5.050 2.619 1.00 0.00 O ATOM 149 CB ASN A 57 -8.389 4.914 -0.141 1.00 0.00 C ATOM 150 CG ASN A 57 -8.563 5.200 -1.633 1.00 0.00 C ATOM 151 OD1 ASN A 57 -8.190 4.305 -2.504 1.00 0.00 O flip ATOM 152 ND2 ASN A 57 -9.044 6.251 -2.009 1.00 0.00 N flip ATOM 0 H ASN A 57 -6.051 6.880 -0.738 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.077 6.999 0.427 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.887 3.957 0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.363 4.838 0.342 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.336 6.951 -1.327 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.156 6.433 -3.006 1.00 0.00 H new ATOM 159 N GLY A 58 -6.327 6.338 2.558 1.00 0.00 N ATOM 160 CA GLY A 58 -6.061 6.122 4.009 1.00 0.00 C ATOM 161 C GLY A 58 -5.402 4.757 4.220 1.00 0.00 C ATOM 162 O GLY A 58 -5.330 4.261 5.327 1.00 0.00 O ATOM 0 H GLY A 58 -5.662 6.947 2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.413 6.911 4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.994 6.176 4.571 1.00 0.00 H new ATOM 166 N GLY A 59 -4.918 4.144 3.175 1.00 0.00 N ATOM 167 CA GLY A 59 -4.265 2.814 3.333 1.00 0.00 C ATOM 168 C GLY A 59 -2.776 3.012 3.624 1.00 0.00 C ATOM 169 O GLY A 59 -2.147 3.913 3.105 1.00 0.00 O ATOM 0 H GLY A 59 -4.946 4.505 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -4.735 2.260 4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -4.394 2.223 2.427 1.00 0.00 H new ATOM 173 N SER A 60 -2.205 2.179 4.452 1.00 0.00 N ATOM 174 CA SER A 60 -0.756 2.323 4.775 1.00 0.00 C ATOM 175 C SER A 60 0.083 1.502 3.791 1.00 0.00 C ATOM 176 O SER A 60 -0.439 0.747 3.000 1.00 0.00 O ATOM 177 CB SER A 60 -0.609 1.773 6.193 1.00 0.00 C ATOM 178 OG SER A 60 0.498 2.399 6.827 1.00 0.00 O ATOM 0 H SER A 60 -2.679 1.406 4.918 1.00 0.00 H new ATOM 0 HA SER A 60 -0.415 3.356 4.703 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.520 1.956 6.763 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.463 0.693 6.163 1.00 0.00 H new ATOM 0 HG SER A 60 0.594 2.050 7.738 1.00 0.00 H new ATOM 184 N CYS A 61 1.380 1.643 3.833 1.00 0.00 N ATOM 185 CA CYS A 61 2.238 0.863 2.894 1.00 0.00 C ATOM 186 C CYS A 61 3.249 0.015 3.673 1.00 0.00 C ATOM 187 O CYS A 61 3.878 0.480 4.602 1.00 0.00 O ATOM 188 CB CYS A 61 2.950 1.916 2.037 1.00 0.00 C ATOM 189 SG CYS A 61 4.279 2.697 2.991 1.00 0.00 S ATOM 0 H CYS A 61 1.881 2.260 4.472 1.00 0.00 H new ATOM 0 HA CYS A 61 1.659 0.171 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.360 1.451 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.236 2.671 1.707 1.00 0.00 H new ATOM 194 N LYS A 62 3.410 -1.226 3.301 1.00 0.00 N ATOM 195 CA LYS A 62 4.382 -2.098 4.021 1.00 0.00 C ATOM 196 C LYS A 62 5.671 -2.234 3.207 1.00 0.00 C ATOM 197 O LYS A 62 5.646 -2.318 1.996 1.00 0.00 O ATOM 198 CB LYS A 62 3.688 -3.453 4.150 1.00 0.00 C ATOM 199 CG LYS A 62 4.445 -4.318 5.160 1.00 0.00 C ATOM 200 CD LYS A 62 3.468 -4.851 6.210 1.00 0.00 C ATOM 201 CE LYS A 62 4.021 -6.145 6.813 1.00 0.00 C ATOM 202 NZ LYS A 62 5.123 -5.709 7.714 1.00 0.00 N ATOM 0 H LYS A 62 2.912 -1.673 2.531 1.00 0.00 H new ATOM 0 HA LYS A 62 4.658 -1.689 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.656 -3.316 4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.655 -3.951 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.935 -5.147 4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.228 -3.732 5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.318 -4.108 6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.495 -5.036 5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.251 -6.685 7.364 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.388 -6.817 6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.020 -6.125 7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.196 -4.672 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.924 -6.025 8.684 1.00 0.00 H new ATOM 216 N ASP A 63 6.797 -2.260 3.866 1.00 0.00 N ATOM 217 CA ASP A 63 8.086 -2.392 3.131 1.00 0.00 C ATOM 218 C ASP A 63 8.777 -3.706 3.503 1.00 0.00 C ATOM 219 O ASP A 63 9.247 -3.881 4.609 1.00 0.00 O ATOM 220 CB ASP A 63 8.925 -1.198 3.587 1.00 0.00 C ATOM 221 CG ASP A 63 10.256 -1.191 2.834 1.00 0.00 C ATOM 222 OD1 ASP A 63 10.826 -2.256 2.667 1.00 0.00 O ATOM 223 OD2 ASP A 63 10.683 -0.119 2.436 1.00 0.00 O ATOM 0 H ASP A 63 6.880 -2.196 4.881 1.00 0.00 H new ATOM 0 HA ASP A 63 7.945 -2.404 2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 63 8.386 -0.269 3.402 1.00 0.00 H new ATOM 0 HB3 ASP A 63 9.103 -1.254 4.661 1.00 0.00 H new ATOM 228 N GLN A 64 8.845 -4.631 2.585 1.00 0.00 N ATOM 229 CA GLN A 64 9.512 -5.935 2.888 1.00 0.00 C ATOM 230 C GLN A 64 10.881 -5.993 2.202 1.00 0.00 C ATOM 231 O GLN A 64 11.294 -5.062 1.541 1.00 0.00 O ATOM 232 CB GLN A 64 8.593 -7.057 2.355 1.00 0.00 C ATOM 233 CG GLN A 64 7.312 -6.487 1.727 1.00 0.00 C ATOM 234 CD GLN A 64 6.402 -7.639 1.293 1.00 0.00 C ATOM 235 OE1 GLN A 64 6.514 -8.134 0.190 1.00 0.00 O ATOM 236 NE2 GLN A 64 5.500 -8.087 2.122 1.00 0.00 N ATOM 0 H GLN A 64 8.470 -4.544 1.641 1.00 0.00 H new ATOM 0 HA GLN A 64 9.671 -6.051 3.960 1.00 0.00 H new ATOM 0 HB2 GLN A 64 9.131 -7.647 1.613 1.00 0.00 H new ATOM 0 HB3 GLN A 64 8.331 -7.731 3.170 1.00 0.00 H new ATOM 0 HG2 GLN A 64 6.794 -5.851 2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 64 7.561 -5.863 0.869 1.00 0.00 H new ATOM 0 HE21 GLN A 64 5.407 -7.670 3.048 1.00 0.00 H new ATOM 0 HE22 GLN A 64 4.888 -8.854 1.844 1.00 0.00 H new ATOM 245 N LEU A 65 11.594 -7.078 2.362 1.00 0.00 N ATOM 246 CA LEU A 65 12.941 -7.186 1.728 1.00 0.00 C ATOM 247 C LEU A 65 12.821 -7.663 0.280 1.00 0.00 C ATOM 248 O LEU A 65 13.737 -7.531 -0.506 1.00 0.00 O ATOM 249 CB LEU A 65 13.693 -8.216 2.570 1.00 0.00 C ATOM 250 CG LEU A 65 14.202 -7.555 3.853 1.00 0.00 C ATOM 251 CD1 LEU A 65 14.243 -8.588 4.979 1.00 0.00 C ATOM 252 CD2 LEU A 65 15.610 -7.004 3.616 1.00 0.00 C ATOM 0 H LEU A 65 11.302 -7.892 2.903 1.00 0.00 H new ATOM 0 HA LEU A 65 13.455 -6.225 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 65 13.036 -9.051 2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.529 -8.624 2.002 1.00 0.00 H new ATOM 0 HG LEU A 65 13.533 -6.741 4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 65 14.606 -8.116 5.892 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.241 -8.983 5.147 1.00 0.00 H new ATOM 0 HD13 LEU A 65 14.912 -9.403 4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 65 15.975 -6.533 4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 65 16.278 -7.819 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 65 15.582 -6.267 2.813 1.00 0.00 H new ATOM 264 N GLN A 66 11.699 -8.212 -0.072 1.00 0.00 N ATOM 265 CA GLN A 66 11.511 -8.696 -1.470 1.00 0.00 C ATOM 266 C GLN A 66 10.693 -7.679 -2.268 1.00 0.00 C ATOM 267 O GLN A 66 10.902 -7.481 -3.448 1.00 0.00 O ATOM 268 CB GLN A 66 10.748 -10.014 -1.336 1.00 0.00 C ATOM 269 CG GLN A 66 11.425 -10.892 -0.282 1.00 0.00 C ATOM 270 CD GLN A 66 11.133 -12.364 -0.578 1.00 0.00 C ATOM 271 OE1 GLN A 66 11.985 -13.078 -1.071 1.00 0.00 O ATOM 272 NE2 GLN A 66 9.956 -12.852 -0.297 1.00 0.00 N ATOM 0 H GLN A 66 10.899 -8.349 0.546 1.00 0.00 H new ATOM 0 HA GLN A 66 12.457 -8.829 -1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.713 -9.820 -1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.724 -10.532 -2.295 1.00 0.00 H new ATOM 0 HG2 GLN A 66 12.501 -10.716 -0.284 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.061 -10.631 0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 66 9.241 -12.253 0.117 1.00 0.00 H new ATOM 0 HE22 GLN A 66 9.751 -13.832 -0.491 1.00 0.00 H new ATOM 281 N SER A 67 9.764 -7.031 -1.623 1.00 0.00 N ATOM 282 CA SER A 67 8.924 -6.021 -2.325 1.00 0.00 C ATOM 283 C SER A 67 8.187 -5.164 -1.290 1.00 0.00 C ATOM 284 O SER A 67 8.775 -4.689 -0.342 1.00 0.00 O ATOM 285 CB SER A 67 7.941 -6.839 -3.162 1.00 0.00 C ATOM 286 OG SER A 67 8.635 -7.905 -3.796 1.00 0.00 O ATOM 0 H SER A 67 9.549 -7.158 -0.634 1.00 0.00 H new ATOM 0 HA SER A 67 9.506 -5.341 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 67 7.147 -7.233 -2.528 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.466 -6.204 -3.910 1.00 0.00 H new ATOM 0 HG SER A 67 9.486 -7.575 -4.153 1.00 0.00 H new ATOM 292 N TYR A 68 6.905 -4.968 -1.455 1.00 0.00 N ATOM 293 CA TYR A 68 6.141 -4.155 -0.467 1.00 0.00 C ATOM 294 C TYR A 68 4.647 -4.454 -0.598 1.00 0.00 C ATOM 295 O TYR A 68 4.165 -4.791 -1.661 1.00 0.00 O ATOM 296 CB TYR A 68 6.442 -2.700 -0.825 1.00 0.00 C ATOM 297 CG TYR A 68 5.825 -2.371 -2.162 1.00 0.00 C ATOM 298 CD1 TYR A 68 4.488 -1.962 -2.234 1.00 0.00 C ATOM 299 CD2 TYR A 68 6.589 -2.474 -3.330 1.00 0.00 C ATOM 300 CE1 TYR A 68 3.915 -1.657 -3.475 1.00 0.00 C ATOM 301 CE2 TYR A 68 6.016 -2.170 -4.570 1.00 0.00 C ATOM 302 CZ TYR A 68 4.679 -1.761 -4.643 1.00 0.00 C ATOM 303 OH TYR A 68 4.115 -1.460 -5.865 1.00 0.00 O ATOM 0 H TYR A 68 6.355 -5.336 -2.231 1.00 0.00 H new ATOM 0 HA TYR A 68 6.421 -4.376 0.563 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.046 -2.036 -0.057 1.00 0.00 H new ATOM 0 HB3 TYR A 68 7.519 -2.539 -0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.899 -1.882 -1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.621 -2.788 -3.274 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.884 -1.342 -3.531 1.00 0.00 H new ATOM 0 HE2 TYR A 68 6.606 -2.251 -5.471 1.00 0.00 H new ATOM 0 HH TYR A 68 4.782 -1.583 -6.572 1.00 0.00 H new ATOM 313 N ILE A 69 3.907 -4.347 0.472 1.00 0.00 N ATOM 314 CA ILE A 69 2.448 -4.640 0.391 1.00 0.00 C ATOM 315 C ILE A 69 1.641 -3.601 1.172 1.00 0.00 C ATOM 316 O ILE A 69 1.852 -3.385 2.348 1.00 0.00 O ATOM 317 CB ILE A 69 2.295 -6.032 1.003 1.00 0.00 C ATOM 318 CG1 ILE A 69 2.656 -7.074 -0.054 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.849 -6.251 1.459 1.00 0.00 C ATOM 320 CD1 ILE A 69 2.230 -8.461 0.427 1.00 0.00 C ATOM 0 H ILE A 69 4.247 -4.071 1.393 1.00 0.00 H new ATOM 0 HA ILE A 69 2.075 -4.603 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 69 2.955 -6.125 1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 69 2.162 -6.837 -0.996 1.00 0.00 H new ATOM 0 HG13 ILE A 69 3.729 -7.058 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.751 -7.246 1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.585 -5.502 2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.180 -6.162 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 69 2.488 -9.203 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 69 2.745 -8.697 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 69 1.153 -8.473 0.594 1.00 0.00 H new ATOM 332 N CYS A 70 0.717 -2.958 0.518 1.00 0.00 N ATOM 333 CA CYS A 70 -0.113 -1.932 1.197 1.00 0.00 C ATOM 334 C CYS A 70 -1.217 -2.604 2.023 1.00 0.00 C ATOM 335 O CYS A 70 -1.427 -3.799 1.954 1.00 0.00 O ATOM 336 CB CYS A 70 -0.662 -1.099 0.030 1.00 0.00 C ATOM 337 SG CYS A 70 -2.462 -0.859 0.123 1.00 0.00 S ATOM 0 H CYS A 70 0.500 -3.102 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 70 0.432 -1.315 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.170 -0.126 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.414 -1.591 -0.910 1.00 0.00 H new ATOM 342 N PHE A 71 -1.918 -1.832 2.797 1.00 0.00 N ATOM 343 CA PHE A 71 -3.016 -2.390 3.639 1.00 0.00 C ATOM 344 C PHE A 71 -4.124 -1.346 3.789 1.00 0.00 C ATOM 345 O PHE A 71 -4.046 -0.457 4.613 1.00 0.00 O ATOM 346 CB PHE A 71 -2.371 -2.686 4.992 1.00 0.00 C ATOM 347 CG PHE A 71 -1.525 -3.931 4.885 1.00 0.00 C ATOM 348 CD1 PHE A 71 -0.183 -3.835 4.498 1.00 0.00 C ATOM 349 CD2 PHE A 71 -2.082 -5.183 5.174 1.00 0.00 C ATOM 350 CE1 PHE A 71 0.602 -4.990 4.400 1.00 0.00 C ATOM 351 CE2 PHE A 71 -1.297 -6.338 5.075 1.00 0.00 C ATOM 352 CZ PHE A 71 0.045 -6.242 4.688 1.00 0.00 C ATOM 0 H PHE A 71 -1.779 -0.826 2.886 1.00 0.00 H new ATOM 0 HA PHE A 71 -3.465 -3.283 3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -1.757 -1.842 5.306 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -3.141 -2.821 5.752 1.00 0.00 H new ATOM 0 HD1 PHE A 71 0.247 -2.870 4.275 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -3.117 -5.258 5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.637 -4.915 4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -1.727 -7.303 5.297 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.650 -7.133 4.612 1.00 0.00 H new ATOM 362 N CYS A 72 -5.150 -1.440 2.990 1.00 0.00 N ATOM 363 CA CYS A 72 -6.257 -0.444 3.075 1.00 0.00 C ATOM 364 C CYS A 72 -7.148 -0.728 4.285 1.00 0.00 C ATOM 365 O CYS A 72 -6.716 -1.284 5.276 1.00 0.00 O ATOM 366 CB CYS A 72 -7.056 -0.622 1.783 1.00 0.00 C ATOM 367 SG CYS A 72 -5.927 -0.745 0.374 1.00 0.00 S ATOM 0 H CYS A 72 -5.271 -2.163 2.281 1.00 0.00 H new ATOM 0 HA CYS A 72 -5.877 0.571 3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -7.672 -1.519 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -7.734 0.221 1.645 1.00 0.00 H new ATOM 372 N LEU A 73 -8.392 -0.348 4.204 1.00 0.00 N ATOM 373 CA LEU A 73 -9.330 -0.588 5.338 1.00 0.00 C ATOM 374 C LEU A 73 -10.496 -1.461 4.863 1.00 0.00 C ATOM 375 O LEU A 73 -10.504 -1.919 3.738 1.00 0.00 O ATOM 376 CB LEU A 73 -9.829 0.803 5.748 1.00 0.00 C ATOM 377 CG LEU A 73 -8.673 1.809 5.708 1.00 0.00 C ATOM 378 CD1 LEU A 73 -9.216 3.222 5.932 1.00 0.00 C ATOM 379 CD2 LEU A 73 -7.665 1.470 6.811 1.00 0.00 C ATOM 0 H LEU A 73 -8.803 0.121 3.397 1.00 0.00 H new ATOM 0 HA LEU A 73 -8.855 -1.105 6.172 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -10.625 1.125 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -10.254 0.765 6.751 1.00 0.00 H new ATOM 0 HG LEU A 73 -8.182 1.759 4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.393 3.937 5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -9.934 3.464 5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.707 3.273 6.904 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.842 2.184 6.784 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.158 1.520 7.782 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.277 0.464 6.653 1.00 0.00 H new ATOM 391 N PRO A 74 -11.445 -1.664 5.736 1.00 0.00 N ATOM 392 CA PRO A 74 -12.627 -2.493 5.391 1.00 0.00 C ATOM 393 C PRO A 74 -13.412 -1.850 4.244 1.00 0.00 C ATOM 394 O PRO A 74 -14.306 -2.449 3.678 1.00 0.00 O ATOM 395 CB PRO A 74 -13.460 -2.514 6.675 1.00 0.00 C ATOM 396 CG PRO A 74 -12.551 -2.020 7.757 1.00 0.00 C ATOM 397 CD PRO A 74 -11.510 -1.153 7.105 1.00 0.00 C ATOM 0 HA PRO A 74 -12.357 -3.494 5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -14.339 -1.877 6.581 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -13.817 -3.520 6.893 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -13.111 -1.454 8.501 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -12.084 -2.856 8.278 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -11.794 -0.101 7.127 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -10.547 -1.234 7.609 1.00 0.00 H new ATOM 405 N ALA A 75 -13.086 -0.636 3.897 1.00 0.00 N ATOM 406 CA ALA A 75 -13.815 0.047 2.788 1.00 0.00 C ATOM 407 C ALA A 75 -13.180 -0.302 1.438 1.00 0.00 C ATOM 408 O ALA A 75 -13.854 -0.397 0.433 1.00 0.00 O ATOM 409 CB ALA A 75 -13.666 1.540 3.078 1.00 0.00 C ATOM 0 H ALA A 75 -12.346 -0.086 4.333 1.00 0.00 H new ATOM 0 HA ALA A 75 -14.860 -0.258 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -14.177 2.114 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -14.106 1.768 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -12.609 1.805 3.088 1.00 0.00 H new ATOM 415 N PHE A 76 -11.890 -0.493 1.408 1.00 0.00 N ATOM 416 CA PHE A 76 -11.220 -0.834 0.120 1.00 0.00 C ATOM 417 C PHE A 76 -10.602 -2.232 0.203 1.00 0.00 C ATOM 418 O PHE A 76 -10.665 -2.889 1.224 1.00 0.00 O ATOM 419 CB PHE A 76 -10.128 0.225 -0.065 1.00 0.00 C ATOM 420 CG PHE A 76 -10.665 1.587 0.309 1.00 0.00 C ATOM 421 CD1 PHE A 76 -10.794 1.942 1.657 1.00 0.00 C ATOM 422 CD2 PHE A 76 -11.035 2.493 -0.692 1.00 0.00 C ATOM 423 CE1 PHE A 76 -11.292 3.203 2.004 1.00 0.00 C ATOM 424 CE2 PHE A 76 -11.532 3.754 -0.345 1.00 0.00 C ATOM 425 CZ PHE A 76 -11.660 4.109 1.003 1.00 0.00 C ATOM 0 H PHE A 76 -11.272 -0.428 2.217 1.00 0.00 H new ATOM 0 HA PHE A 76 -11.920 -0.841 -0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -9.265 -0.018 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -9.786 0.231 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -10.509 1.243 2.429 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -10.937 2.219 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -11.392 3.477 3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -11.817 4.453 -1.117 1.00 0.00 H new ATOM 0 HZ PHE A 76 -12.043 5.083 1.271 1.00 0.00 H new ATOM 435 N GLU A 77 -10.006 -2.692 -0.862 1.00 0.00 N ATOM 436 CA GLU A 77 -9.387 -4.049 -0.838 1.00 0.00 C ATOM 437 C GLU A 77 -8.569 -4.281 -2.111 1.00 0.00 C ATOM 438 O GLU A 77 -9.071 -4.775 -3.102 1.00 0.00 O ATOM 439 CB GLU A 77 -10.564 -5.022 -0.772 1.00 0.00 C ATOM 440 CG GLU A 77 -10.039 -6.453 -0.647 1.00 0.00 C ATOM 441 CD GLU A 77 -10.016 -6.861 0.827 1.00 0.00 C ATOM 442 OE1 GLU A 77 -9.416 -6.145 1.611 1.00 0.00 O ATOM 443 OE2 GLU A 77 -10.598 -7.885 1.147 1.00 0.00 O ATOM 0 H GLU A 77 -9.920 -2.190 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 77 -8.706 -4.176 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -11.201 -4.782 0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -11.179 -4.926 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -10.672 -7.135 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.037 -6.522 -1.070 1.00 0.00 H new ATOM 450 N GLY A 78 -7.313 -3.927 -2.092 1.00 0.00 N ATOM 451 CA GLY A 78 -6.465 -4.128 -3.300 1.00 0.00 C ATOM 452 C GLY A 78 -5.000 -3.871 -2.942 1.00 0.00 C ATOM 453 O GLY A 78 -4.688 -3.397 -1.867 1.00 0.00 O ATOM 0 H GLY A 78 -6.838 -3.508 -1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.586 -5.143 -3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -6.780 -3.453 -4.095 1.00 0.00 H new ATOM 457 N ARG A 79 -4.099 -4.178 -3.835 1.00 0.00 N ATOM 458 CA ARG A 79 -2.653 -3.950 -3.546 1.00 0.00 C ATOM 459 C ARG A 79 -2.404 -2.484 -3.185 1.00 0.00 C ATOM 460 O ARG A 79 -1.371 -2.132 -2.656 1.00 0.00 O ATOM 461 CB ARG A 79 -1.928 -4.314 -4.843 1.00 0.00 C ATOM 462 CG ARG A 79 -2.125 -5.803 -5.137 1.00 0.00 C ATOM 463 CD ARG A 79 -1.332 -6.186 -6.388 1.00 0.00 C ATOM 464 NE ARG A 79 0.093 -5.948 -6.027 1.00 0.00 N ATOM 465 CZ ARG A 79 0.983 -5.771 -6.966 1.00 0.00 C ATOM 466 NH1 ARG A 79 0.779 -4.883 -7.900 1.00 0.00 N ATOM 467 NH2 ARG A 79 2.077 -6.483 -6.970 1.00 0.00 N ATOM 0 H ARG A 79 -4.301 -4.577 -4.752 1.00 0.00 H new ATOM 0 HA ARG A 79 -2.305 -4.545 -2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -2.314 -3.715 -5.668 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -0.866 -4.087 -4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -1.794 -6.399 -4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -3.183 -6.018 -5.284 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -1.502 -7.228 -6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -1.629 -5.581 -7.245 1.00 0.00 H new ATOM 0 HE ARG A 79 0.374 -5.923 -5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -0.076 -4.327 -7.897 1.00 0.00 H new ATOM 0 HH12 ARG A 79 1.475 -4.745 -8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 79 2.236 -7.177 -6.240 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.773 -6.345 -7.703 1.00 0.00 H new ATOM 481 N ASN A 80 -3.343 -1.624 -3.469 1.00 0.00 N ATOM 482 CA ASN A 80 -3.162 -0.181 -3.142 1.00 0.00 C ATOM 483 C ASN A 80 -4.529 0.480 -2.953 1.00 0.00 C ATOM 484 O ASN A 80 -4.703 1.654 -3.215 1.00 0.00 O ATOM 485 CB ASN A 80 -2.449 0.410 -4.357 1.00 0.00 C ATOM 486 CG ASN A 80 -0.948 0.144 -4.246 1.00 0.00 C ATOM 487 OD1 ASN A 80 -0.319 0.543 -3.287 1.00 0.00 O ATOM 488 ND2 ASN A 80 -0.342 -0.518 -5.194 1.00 0.00 N ATOM 0 H ASN A 80 -4.230 -1.859 -3.914 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.597 -0.027 -2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.841 -0.032 -5.273 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.636 1.482 -4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 80 0.660 -0.700 -5.129 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.870 -0.853 -6.000 1.00 0.00 H new ATOM 495 N CYS A 81 -5.503 -0.270 -2.515 1.00 0.00 N ATOM 496 CA CYS A 81 -6.868 0.306 -2.322 1.00 0.00 C ATOM 497 C CYS A 81 -7.457 0.702 -3.678 1.00 0.00 C ATOM 498 O CYS A 81 -8.492 1.334 -3.756 1.00 0.00 O ATOM 499 CB CYS A 81 -6.680 1.546 -1.443 1.00 0.00 C ATOM 500 SG CYS A 81 -5.533 1.175 -0.094 1.00 0.00 S ATOM 0 H CYS A 81 -5.414 -1.259 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 81 -7.550 -0.408 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -6.296 2.372 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.641 1.865 -1.038 1.00 0.00 H new ATOM 505 N GLU A 82 -6.805 0.333 -4.746 1.00 0.00 N ATOM 506 CA GLU A 82 -7.323 0.685 -6.097 1.00 0.00 C ATOM 507 C GLU A 82 -8.654 -0.034 -6.348 1.00 0.00 C ATOM 508 O GLU A 82 -9.344 0.235 -7.312 1.00 0.00 O ATOM 509 CB GLU A 82 -6.233 0.208 -7.067 1.00 0.00 C ATOM 510 CG GLU A 82 -6.845 -0.115 -8.433 1.00 0.00 C ATOM 511 CD GLU A 82 -5.767 -0.693 -9.353 1.00 0.00 C ATOM 512 OE1 GLU A 82 -5.234 -1.740 -9.023 1.00 0.00 O ATOM 513 OE2 GLU A 82 -5.493 -0.078 -10.370 1.00 0.00 O ATOM 0 H GLU A 82 -5.934 -0.198 -4.741 1.00 0.00 H new ATOM 0 HA GLU A 82 -7.522 1.750 -6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -5.470 0.979 -7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -5.739 -0.676 -6.664 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -7.661 -0.829 -8.318 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -7.270 0.786 -8.875 1.00 0.00 H new ATOM 520 N THR A 83 -9.020 -0.943 -5.487 1.00 0.00 N ATOM 521 CA THR A 83 -10.306 -1.673 -5.675 1.00 0.00 C ATOM 522 C THR A 83 -11.342 -1.181 -4.659 1.00 0.00 C ATOM 523 O THR A 83 -11.873 -1.945 -3.878 1.00 0.00 O ATOM 524 CB THR A 83 -9.970 -3.143 -5.429 1.00 0.00 C ATOM 525 OG1 THR A 83 -9.159 -3.626 -6.491 1.00 0.00 O ATOM 526 CG2 THR A 83 -11.262 -3.957 -5.360 1.00 0.00 C ATOM 0 H THR A 83 -8.485 -1.212 -4.662 1.00 0.00 H new ATOM 0 HA THR A 83 -10.730 -1.515 -6.667 1.00 0.00 H new ATOM 0 HB THR A 83 -9.431 -3.241 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 83 -8.941 -4.568 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 83 -11.022 -5.006 -5.185 1.00 0.00 H new ATOM 0 HG22 THR A 83 -11.883 -3.585 -4.545 1.00 0.00 H new ATOM 0 HG23 THR A 83 -11.803 -3.861 -6.301 1.00 0.00 H new ATOM 534 N HIS A 84 -11.629 0.093 -4.664 1.00 0.00 N ATOM 535 CA HIS A 84 -12.628 0.636 -3.699 1.00 0.00 C ATOM 536 C HIS A 84 -13.905 -0.208 -3.728 1.00 0.00 C ATOM 537 O HIS A 84 -14.548 -0.343 -4.750 1.00 0.00 O ATOM 538 CB HIS A 84 -12.912 2.058 -4.183 1.00 0.00 C ATOM 539 CG HIS A 84 -14.147 2.583 -3.503 1.00 0.00 C ATOM 540 ND1 HIS A 84 -14.754 2.248 -2.318 1.00 0.00 N flip ATOM 541 CD2 HIS A 84 -14.922 3.592 -4.053 1.00 0.00 C flip ATOM 542 CE1 HIS A 84 -15.887 3.035 -2.133 1.00 0.00 C flip ATOM 543 NE2 HIS A 84 -15.942 3.827 -3.208 1.00 0.00 N flip ATOM 0 H HIS A 84 -11.215 0.780 -5.294 1.00 0.00 H new ATOM 0 HA HIS A 84 -12.262 0.621 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 84 -12.062 2.704 -3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 84 -13.049 2.065 -5.264 1.00 0.00 H new ATOM 0 HD2 HIS A 84 -14.740 4.098 -4.990 1.00 0.00 H new ATOM 0 HE1 HIS A 84 -16.574 3.011 -1.300 1.00 0.00 H new ATOM 0 HE2 HIS A 84 -16.669 4.525 -3.368 1.00 0.00 H new ATOM 551 N LYS A 85 -14.277 -0.777 -2.614 1.00 0.00 N ATOM 552 CA LYS A 85 -15.513 -1.611 -2.581 1.00 0.00 C ATOM 553 C LYS A 85 -16.748 -0.737 -2.818 1.00 0.00 C ATOM 554 O LYS A 85 -16.649 0.461 -2.611 1.00 0.00 O ATOM 555 CB LYS A 85 -15.545 -2.214 -1.176 1.00 0.00 C ATOM 556 CG LYS A 85 -14.381 -3.194 -1.015 1.00 0.00 C ATOM 557 CD LYS A 85 -13.882 -3.160 0.433 1.00 0.00 C ATOM 558 CE LYS A 85 -14.050 -4.544 1.066 1.00 0.00 C ATOM 559 NZ LYS A 85 -13.533 -5.502 0.048 1.00 0.00 N ATOM 560 OXT LYS A 85 -17.769 -1.282 -3.203 1.00 0.00 O ATOM 0 H LYS A 85 -13.780 -0.701 -1.727 1.00 0.00 H new ATOM 0 HA LYS A 85 -15.514 -2.378 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 85 -15.476 -1.424 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -16.492 -2.727 -1.010 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -14.702 -4.202 -1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -13.572 -2.930 -1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -12.834 -2.861 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -14.440 -2.418 1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -13.492 -4.621 1.999 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -15.095 -4.745 1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -14.331 -5.986 -0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -12.984 -4.985 -0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -12.922 -6.205 0.511 1.00 0.00 H new TER 574 LYS A 85