USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 442 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 Set 1.1: A 67 THR OG1 : rot -72:sc= -1.19 USER MOD Set 1.2: A 68 ASN : amide:sc= -0.525 K(o=-1.7,f=-7.1!) USER MOD Set 2.1: A 50 THR OG1 : rot 4:sc= -0.704 USER MOD Set 2.2: A 62 THR OG1 : rot 90:sc= 1.11 USER MOD Set 3.1: A 20 ASN : amide:sc= -0.105 K(o=-0.66,f=-2.5!) USER MOD Set 3.2: A 32 HIS : no HE2:sc= -0.56 K(o=-0.66,f=-6.4!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -85:sc= 0.0497 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0259 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= -0.8 F(o=-2.5,f=-0.8) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.457 USER MOD Single : A 28 THR OG1 : rot 81:sc= 0.147 USER MOD Single : A 29 ASN :FLIP amide:sc= -2.87 F(o=-4.1!,f=-2.9) USER MOD Single : A 30 SER OG : rot 160:sc= -0.369 USER MOD Single : A 31 GLN : amide:sc= -0.323 X(o=-0.32,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 1.25 (180deg=1.2) USER MOD Single : A 37 ASN : amide:sc= -0.794 K(o=-0.79,f=-5.7!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -142:sc= -2.33 USER MOD Single : A 43 THR OG1 : rot 133:sc= -0.592! USER MOD Single : A 46 ASN : amide:sc= -0.751 K(o=-0.75,f=-2.4!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot -159:sc= -2.09! USER MOD Single : A 53 ASN : amide:sc= -0.0423 X(o=-0.042,f=-0.26) USER MOD Single : A 54 SER OG : rot 41:sc= -1.2 USER MOD Single : A 55 LYS NZ :NH3+ -161:sc= -1.37 (180deg=-2.27!) USER MOD Single : A 61 ASN : amide:sc= -0.0373 K(o=-0.037,f=-1.7) USER MOD Single : A 64 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 66 SER OG : rot -172:sc= -0.457 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.513 K(o=-0.51,f=-3.1!) USER MOD Single : A 78 SER OG : rot 131:sc= 1.37 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -3.069 15.410 -7.706 1.00 0.00 N ATOM 81 CA CYS A 8 -3.042 15.820 -6.307 1.00 0.00 C ATOM 82 C CYS A 8 -1.661 16.336 -5.915 1.00 0.00 C ATOM 83 O CYS A 8 -0.769 15.559 -5.575 1.00 0.00 O ATOM 84 CB CYS A 8 -3.440 14.653 -5.404 1.00 0.00 C ATOM 85 SG CYS A 8 -5.235 14.511 -5.129 1.00 0.00 S ATOM 0 HA CYS A 8 -3.760 16.630 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.075 13.725 -5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.943 14.766 -4.441 1.00 0.00 H new ATOM 90 N THR A 9 -1.494 17.654 -5.967 1.00 0.00 N ATOM 91 CA THR A 9 -0.221 18.279 -5.619 1.00 0.00 C ATOM 92 C THR A 9 -0.358 19.160 -4.378 1.00 0.00 C ATOM 93 O THR A 9 0.637 19.496 -3.734 1.00 0.00 O ATOM 94 CB THR A 9 0.296 19.112 -6.793 1.00 0.00 C ATOM 95 OG1 THR A 9 -0.255 18.653 -8.015 1.00 0.00 O ATOM 96 CG2 THR A 9 1.803 19.084 -6.930 1.00 0.00 C ATOM 0 H THR A 9 -2.223 18.310 -6.246 1.00 0.00 H new ATOM 0 HA THR A 9 0.493 17.486 -5.397 1.00 0.00 H new ATOM 0 HB THR A 9 -0.014 20.135 -6.579 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.086 19.199 -8.753 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.102 19.695 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.258 19.479 -6.022 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.135 18.058 -7.085 1.00 0.00 H new ATOM 104 N SER A 10 -1.591 19.536 -4.046 1.00 0.00 N ATOM 105 CA SER A 10 -1.847 20.382 -2.886 1.00 0.00 C ATOM 106 C SER A 10 -1.919 19.555 -1.605 1.00 0.00 C ATOM 107 O SER A 10 -1.292 19.894 -0.602 1.00 0.00 O ATOM 108 CB SER A 10 -3.149 21.161 -3.075 1.00 0.00 C ATOM 109 OG SER A 10 -4.074 20.427 -3.858 1.00 0.00 O ATOM 0 H SER A 10 -2.427 19.268 -4.565 1.00 0.00 H new ATOM 0 HA SER A 10 -1.018 21.084 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.588 21.384 -2.102 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.938 22.116 -3.556 1.00 0.00 H new ATOM 0 HG SER A 10 -3.895 20.583 -4.809 1.00 0.00 H new ATOM 115 N CYS A 11 -2.688 18.471 -1.645 1.00 0.00 N ATOM 116 CA CYS A 11 -2.841 17.601 -0.485 1.00 0.00 C ATOM 117 C CYS A 11 -1.604 16.730 -0.290 1.00 0.00 C ATOM 118 O CYS A 11 -0.728 16.680 -1.154 1.00 0.00 O ATOM 119 CB CYS A 11 -4.082 16.720 -0.641 1.00 0.00 C ATOM 120 SG CYS A 11 -5.649 17.647 -0.703 1.00 0.00 S ATOM 0 H CYS A 11 -3.214 18.175 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.961 18.231 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.984 16.131 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.121 16.016 0.190 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.640 16.816 -0.838 1.00 0.00 H new ATOM 125 N THR A 12 -1.538 16.047 0.848 1.00 0.00 N ATOM 126 CA THR A 12 -0.408 15.180 1.155 1.00 0.00 C ATOM 127 C THR A 12 -0.864 13.926 1.895 1.00 0.00 C ATOM 128 O THR A 12 -0.372 12.828 1.635 1.00 0.00 O ATOM 129 CB THR A 12 0.626 15.932 1.997 1.00 0.00 C ATOM 130 OG1 THR A 12 0.112 16.217 3.285 1.00 0.00 O ATOM 131 CG2 THR A 12 1.062 17.243 1.378 1.00 0.00 C ATOM 0 H THR A 12 -2.255 16.078 1.573 1.00 0.00 H new ATOM 0 HA THR A 12 0.048 14.878 0.212 1.00 0.00 H new ATOM 0 HB THR A 12 1.489 15.269 2.054 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.788 16.696 3.808 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.795 17.725 2.025 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.509 17.054 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.197 17.896 1.261 1.00 0.00 H new ATOM 139 N GLY A 13 -1.805 14.098 2.819 1.00 0.00 N ATOM 140 CA GLY A 13 -2.309 12.972 3.582 1.00 0.00 C ATOM 141 C GLY A 13 -2.966 11.921 2.708 1.00 0.00 C ATOM 142 O GLY A 13 -2.568 11.720 1.562 1.00 0.00 O ATOM 0 H GLY A 13 -2.227 14.997 3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.488 12.517 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.030 13.330 4.317 1.00 0.00 H new ATOM 146 N ALA A 14 -3.977 11.250 3.251 1.00 0.00 N ATOM 147 CA ALA A 14 -4.690 10.215 2.512 1.00 0.00 C ATOM 148 C ALA A 14 -5.543 10.823 1.404 1.00 0.00 C ATOM 149 O ALA A 14 -6.202 11.843 1.603 1.00 0.00 O ATOM 150 CB ALA A 14 -5.555 9.394 3.456 1.00 0.00 C ATOM 0 H ALA A 14 -4.320 11.404 4.199 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.953 9.559 2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.082 8.625 2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.925 8.923 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.280 10.045 3.945 1.00 0.00 H new ATOM 156 N CYS A 15 -5.523 10.190 0.235 1.00 0.00 N ATOM 157 CA CYS A 15 -6.293 10.670 -0.906 1.00 0.00 C ATOM 158 C CYS A 15 -7.696 10.073 -0.915 1.00 0.00 C ATOM 159 O CYS A 15 -7.918 8.971 -0.415 1.00 0.00 O ATOM 160 CB CYS A 15 -5.577 10.325 -2.216 1.00 0.00 C ATOM 161 SG CYS A 15 -3.781 10.631 -2.194 1.00 0.00 S ATOM 0 H CYS A 15 -4.982 9.344 0.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.379 11.753 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.752 9.274 -2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.023 10.906 -3.024 1.00 0.00 H new ATOM 166 N THR A 16 -8.638 10.808 -1.496 1.00 0.00 N ATOM 167 CA THR A 16 -10.023 10.357 -1.586 1.00 0.00 C ATOM 168 C THR A 16 -10.601 10.701 -2.953 1.00 0.00 C ATOM 169 O THR A 16 -11.109 11.802 -3.165 1.00 0.00 O ATOM 170 CB THR A 16 -10.867 10.998 -0.483 1.00 0.00 C ATOM 171 OG1 THR A 16 -10.142 11.059 0.732 1.00 0.00 O ATOM 172 CG2 THR A 16 -12.158 10.255 -0.211 1.00 0.00 C ATOM 0 H THR A 16 -8.467 11.723 -1.914 1.00 0.00 H new ATOM 0 HA THR A 16 -10.043 9.275 -1.456 1.00 0.00 H new ATOM 0 HB THR A 16 -11.110 11.996 -0.847 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.698 11.473 1.424 1.00 0.00 H new ATOM 0 HG21 THR A 16 -12.709 10.761 0.581 1.00 0.00 H new ATOM 0 HG22 THR A 16 -12.763 10.233 -1.117 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.932 9.235 0.099 1.00 0.00 H new ATOM 180 N GLY A 17 -10.506 9.757 -3.883 1.00 0.00 N ATOM 181 CA GLY A 17 -11.009 9.987 -5.224 1.00 0.00 C ATOM 182 C GLY A 17 -9.996 10.720 -6.081 1.00 0.00 C ATOM 183 O GLY A 17 -10.357 11.539 -6.925 1.00 0.00 O ATOM 0 H GLY A 17 -10.090 8.838 -3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.257 9.033 -5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.931 10.566 -5.173 1.00 0.00 H new ATOM 187 N CYS A 18 -8.722 10.422 -5.850 1.00 0.00 N ATOM 188 CA CYS A 18 -7.634 11.051 -6.590 1.00 0.00 C ATOM 189 C CYS A 18 -6.666 9.998 -7.120 1.00 0.00 C ATOM 190 O CYS A 18 -6.018 9.292 -6.349 1.00 0.00 O ATOM 191 CB CYS A 18 -6.891 12.036 -5.687 1.00 0.00 C ATOM 192 SG CYS A 18 -5.849 13.233 -6.582 1.00 0.00 S ATOM 0 H CYS A 18 -8.416 9.744 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.057 11.590 -7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.619 12.583 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.265 11.474 -4.993 1.00 0.00 H new ATOM 197 N GLY A 19 -6.579 9.895 -8.443 1.00 0.00 N ATOM 198 CA GLY A 19 -5.694 8.920 -9.056 1.00 0.00 C ATOM 199 C GLY A 19 -4.278 8.979 -8.516 1.00 0.00 C ATOM 200 O GLY A 19 -3.895 8.168 -7.673 1.00 0.00 O ATOM 0 H GLY A 19 -7.105 10.469 -9.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.097 7.920 -8.894 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.673 9.084 -10.133 1.00 0.00 H new ATOM 204 N ASN A 20 -3.494 9.931 -9.009 1.00 0.00 N ATOM 205 CA ASN A 20 -2.109 10.079 -8.577 1.00 0.00 C ATOM 206 C ASN A 20 -2.014 10.871 -7.276 1.00 0.00 C ATOM 207 O ASN A 20 -2.740 11.844 -7.073 1.00 0.00 O ATOM 208 CB ASN A 20 -1.285 10.767 -9.667 1.00 0.00 C ATOM 209 CG ASN A 20 -1.455 10.108 -11.022 1.00 0.00 C ATOM 210 OD1 ASN A 20 -2.469 10.294 -11.694 1.00 0.00 O ATOM 211 ND2 ASN A 20 -0.458 9.331 -11.430 1.00 0.00 N ATOM 0 H ASN A 20 -3.793 10.611 -9.707 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.708 9.082 -8.397 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.580 11.814 -9.736 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.232 10.750 -9.387 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.515 8.860 -12.333 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.365 9.205 -10.840 1.00 0.00 H new ATOM 218 N CYS A 21 -1.105 10.447 -6.402 1.00 0.00 N ATOM 219 CA CYS A 21 -0.901 11.111 -5.120 1.00 0.00 C ATOM 220 C CYS A 21 0.567 11.492 -4.939 1.00 0.00 C ATOM 221 O CYS A 21 1.446 10.917 -5.580 1.00 0.00 O ATOM 222 CB CYS A 21 -1.354 10.204 -3.973 1.00 0.00 C ATOM 223 SG CYS A 21 -3.144 9.860 -3.961 1.00 0.00 S ATOM 0 H CYS A 21 -0.497 9.644 -6.560 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.500 12.022 -5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.814 9.259 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.077 10.668 -3.026 1.00 0.00 H new ATOM 228 N PRO A 22 0.853 12.471 -4.063 1.00 0.00 N ATOM 229 CA PRO A 22 2.222 12.921 -3.812 1.00 0.00 C ATOM 230 C PRO A 22 3.006 11.942 -2.931 1.00 0.00 C ATOM 231 O PRO A 22 3.666 11.038 -3.443 1.00 0.00 O ATOM 232 CB PRO A 22 2.028 14.271 -3.119 1.00 0.00 C ATOM 233 CG PRO A 22 0.691 14.190 -2.461 1.00 0.00 C ATOM 234 CD PRO A 22 -0.137 13.213 -3.260 1.00 0.00 C ATOM 0 HA PRO A 22 2.811 12.989 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.815 14.454 -2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.063 15.090 -3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.789 13.857 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.214 15.170 -2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.703 12.546 -2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.859 13.728 -3.894 1.00 0.00 H new ATOM 242 N ASN A 23 2.929 12.117 -1.612 1.00 0.00 N ATOM 243 CA ASN A 23 3.633 11.234 -0.684 1.00 0.00 C ATOM 244 C ASN A 23 2.651 10.550 0.263 1.00 0.00 C ATOM 245 O ASN A 23 3.045 10.011 1.297 1.00 0.00 O ATOM 246 CB ASN A 23 4.672 12.016 0.124 1.00 0.00 C ATOM 247 CG ASN A 23 5.354 13.097 -0.692 1.00 0.00 C ATOM 248 OD1 ASN A 23 4.627 14.173 -0.968 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 6.519 12.967 -1.069 1.00 0.00 N flip ATOM 0 H ASN A 23 2.389 12.858 -1.164 1.00 0.00 H new ATOM 0 HA ASN A 23 4.144 10.471 -1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.188 12.470 0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.424 11.326 0.506 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.040 12.122 -0.833 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.963 13.704 -1.617 1.00 0.00 H new ATOM 256 N ALA A 24 1.369 10.577 -0.094 1.00 0.00 N ATOM 257 CA ALA A 24 0.329 9.963 0.722 1.00 0.00 C ATOM 258 C ALA A 24 0.673 8.514 1.058 1.00 0.00 C ATOM 259 O ALA A 24 1.079 7.744 0.188 1.00 0.00 O ATOM 260 CB ALA A 24 -1.011 10.038 0.006 1.00 0.00 C ATOM 0 H ALA A 24 1.026 11.020 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 24 0.262 10.516 1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.780 9.576 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.269 11.081 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.945 9.510 -0.945 1.00 0.00 H new ATOM 266 N VAL A 25 0.505 8.150 2.325 1.00 0.00 N ATOM 267 CA VAL A 25 0.797 6.794 2.775 1.00 0.00 C ATOM 268 C VAL A 25 -0.382 5.866 2.503 1.00 0.00 C ATOM 269 O VAL A 25 -0.202 4.680 2.228 1.00 0.00 O ATOM 270 CB VAL A 25 1.135 6.761 4.279 1.00 0.00 C ATOM 271 CG1 VAL A 25 -0.039 7.263 5.105 1.00 0.00 C ATOM 272 CG2 VAL A 25 1.539 5.359 4.709 1.00 0.00 C ATOM 0 H VAL A 25 0.168 8.775 3.058 1.00 0.00 H new ATOM 0 HA VAL A 25 1.665 6.449 2.213 1.00 0.00 H new ATOM 0 HB VAL A 25 1.981 7.426 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.221 7.231 6.163 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.273 8.289 4.819 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.908 6.629 4.925 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.773 5.358 5.774 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.717 4.669 4.518 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.416 5.044 4.144 1.00 0.00 H new ATOM 282 N THR A 26 -1.588 6.417 2.579 1.00 0.00 N ATOM 283 CA THR A 26 -2.800 5.644 2.338 1.00 0.00 C ATOM 284 C THR A 26 -3.657 6.310 1.267 1.00 0.00 C ATOM 285 O THR A 26 -3.655 7.534 1.130 1.00 0.00 O ATOM 286 CB THR A 26 -3.602 5.491 3.632 1.00 0.00 C ATOM 287 OG1 THR A 26 -3.223 6.476 4.577 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.429 4.137 4.286 1.00 0.00 C ATOM 0 H THR A 26 -1.752 7.398 2.806 1.00 0.00 H new ATOM 0 HA THR A 26 -2.509 4.654 1.986 1.00 0.00 H new ATOM 0 HB THR A 26 -4.646 5.605 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.748 6.362 5.397 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.024 4.095 5.198 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.760 3.357 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.378 3.983 4.531 1.00 0.00 H new ATOM 296 N CYS A 27 -4.385 5.500 0.506 1.00 0.00 N ATOM 297 CA CYS A 27 -5.242 6.019 -0.554 1.00 0.00 C ATOM 298 C CYS A 27 -6.663 5.487 -0.425 1.00 0.00 C ATOM 299 O CYS A 27 -6.879 4.278 -0.329 1.00 0.00 O ATOM 300 CB CYS A 27 -4.681 5.646 -1.927 1.00 0.00 C ATOM 301 SG CYS A 27 -3.058 6.385 -2.297 1.00 0.00 S ATOM 0 H CYS A 27 -4.399 4.485 0.603 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.266 7.104 -0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.596 4.561 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.392 5.955 -2.694 1.00 0.00 H new ATOM 306 N THR A 28 -7.629 6.396 -0.441 1.00 0.00 N ATOM 307 CA THR A 28 -9.032 6.019 -0.347 1.00 0.00 C ATOM 308 C THR A 28 -9.646 5.976 -1.739 1.00 0.00 C ATOM 309 O THR A 28 -10.159 6.980 -2.233 1.00 0.00 O ATOM 310 CB THR A 28 -9.797 7.008 0.534 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.056 7.318 1.701 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.151 6.494 0.973 1.00 0.00 C ATOM 0 H THR A 28 -7.466 7.400 -0.518 1.00 0.00 H new ATOM 0 HA THR A 28 -9.100 5.030 0.107 1.00 0.00 H new ATOM 0 HB THR A 28 -9.945 7.892 -0.086 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.385 8.000 1.491 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.641 7.244 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.766 6.292 0.096 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.023 5.575 1.545 1.00 0.00 H new ATOM 320 N ASN A 29 -9.564 4.809 -2.377 1.00 0.00 N ATOM 321 CA ASN A 29 -10.071 4.616 -3.711 1.00 0.00 C ATOM 322 C ASN A 29 -9.056 5.144 -4.718 1.00 0.00 C ATOM 323 O ASN A 29 -7.851 5.117 -4.468 1.00 0.00 O ATOM 324 CB ASN A 29 -11.440 5.296 -3.884 1.00 0.00 C ATOM 325 CG ASN A 29 -12.346 5.087 -2.685 1.00 0.00 C ATOM 326 OD1 ASN A 29 -12.590 6.155 -1.934 1.00 0.00 O flip ATOM 327 ND2 ASN A 29 -12.821 3.979 -2.436 1.00 0.00 N flip ATOM 0 H ASN A 29 -9.140 3.975 -1.971 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.219 3.551 -3.888 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.294 6.364 -4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.927 4.904 -4.777 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.607 3.185 -3.040 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.428 3.855 -1.626 1.00 0.00 H new ATOM 334 N SER A 30 -9.555 5.617 -5.839 1.00 0.00 N ATOM 335 CA SER A 30 -8.726 6.168 -6.917 1.00 0.00 C ATOM 336 C SER A 30 -8.156 5.063 -7.801 1.00 0.00 C ATOM 337 O SER A 30 -8.367 3.880 -7.548 1.00 0.00 O ATOM 338 CB SER A 30 -7.580 7.017 -6.349 1.00 0.00 C ATOM 339 OG SER A 30 -8.062 7.980 -5.426 1.00 0.00 O ATOM 0 H SER A 30 -10.555 5.635 -6.041 1.00 0.00 H new ATOM 0 HA SER A 30 -9.370 6.802 -7.526 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.854 6.370 -5.857 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.058 7.520 -7.163 1.00 0.00 H new ATOM 0 HG SER A 30 -7.326 8.280 -4.852 1.00 0.00 H new ATOM 345 N GLN A 31 -7.443 5.460 -8.851 1.00 0.00 N ATOM 346 CA GLN A 31 -6.858 4.498 -9.780 1.00 0.00 C ATOM 347 C GLN A 31 -5.457 4.924 -10.214 1.00 0.00 C ATOM 348 O GLN A 31 -5.190 5.089 -11.405 1.00 0.00 O ATOM 349 CB GLN A 31 -7.754 4.330 -11.011 1.00 0.00 C ATOM 350 CG GLN A 31 -8.544 5.580 -11.373 1.00 0.00 C ATOM 351 CD GLN A 31 -9.976 5.527 -10.876 1.00 0.00 C ATOM 352 OE1 GLN A 31 -10.788 4.741 -11.366 1.00 0.00 O ATOM 353 NE2 GLN A 31 -10.294 6.367 -9.897 1.00 0.00 N ATOM 0 H GLN A 31 -7.257 6.437 -9.079 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.779 3.543 -9.260 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.136 4.043 -11.862 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.450 3.511 -10.832 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.048 6.454 -10.950 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.543 5.705 -12.456 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.590 7.001 -9.520 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.243 6.378 -9.522 1.00 0.00 H new ATOM 362 N HIS A 32 -4.562 5.095 -9.247 1.00 0.00 N ATOM 363 CA HIS A 32 -3.190 5.494 -9.548 1.00 0.00 C ATOM 364 C HIS A 32 -2.334 5.552 -8.285 1.00 0.00 C ATOM 365 O HIS A 32 -1.410 6.360 -8.191 1.00 0.00 O ATOM 366 CB HIS A 32 -3.176 6.851 -10.257 1.00 0.00 C ATOM 367 CG HIS A 32 -2.655 6.785 -11.660 1.00 0.00 C ATOM 368 ND1 HIS A 32 -2.864 7.783 -12.588 1.00 0.00 N ATOM 369 CD2 HIS A 32 -1.927 5.835 -12.292 1.00 0.00 C ATOM 370 CE1 HIS A 32 -2.290 7.448 -13.729 1.00 0.00 C ATOM 371 NE2 HIS A 32 -1.715 6.271 -13.576 1.00 0.00 N ATOM 0 H HIS A 32 -4.759 4.965 -8.255 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.762 4.740 -10.208 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.188 7.255 -10.272 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.564 7.546 -9.683 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.381 8.646 -12.419 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.578 4.906 -11.865 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.291 8.038 -14.634 1.00 0.00 H new ATOM 380 N CYS A 33 -2.637 4.691 -7.319 1.00 0.00 N ATOM 381 CA CYS A 33 -1.880 4.653 -6.072 1.00 0.00 C ATOM 382 C CYS A 33 -1.079 3.357 -5.967 1.00 0.00 C ATOM 383 O CYS A 33 -1.387 2.485 -5.156 1.00 0.00 O ATOM 384 CB CYS A 33 -2.818 4.797 -4.874 1.00 0.00 C ATOM 385 SG CYS A 33 -3.047 6.519 -4.322 1.00 0.00 S ATOM 0 H CYS A 33 -3.397 4.013 -7.374 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.182 5.490 -6.070 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.790 4.376 -5.132 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.426 4.208 -4.045 1.00 0.00 H new ATOM 390 N VAL A 34 -0.052 3.243 -6.805 1.00 0.00 N ATOM 391 CA VAL A 34 0.800 2.058 -6.824 1.00 0.00 C ATOM 392 C VAL A 34 1.702 1.997 -5.600 1.00 0.00 C ATOM 393 O VAL A 34 2.020 0.917 -5.102 1.00 0.00 O ATOM 394 CB VAL A 34 1.687 2.031 -8.084 1.00 0.00 C ATOM 395 CG1 VAL A 34 2.685 3.185 -8.064 1.00 0.00 C ATOM 396 CG2 VAL A 34 2.407 0.696 -8.200 1.00 0.00 C ATOM 0 H VAL A 34 0.211 3.960 -7.482 1.00 0.00 H new ATOM 0 HA VAL A 34 0.132 1.196 -6.824 1.00 0.00 H new ATOM 0 HB VAL A 34 1.047 2.151 -8.958 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.302 3.148 -8.962 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.146 4.132 -8.033 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.321 3.100 -7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.029 0.695 -9.095 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.035 0.544 -7.322 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.674 -0.108 -8.266 1.00 0.00 H new ATOM 406 N LYS A 35 2.131 3.162 -5.136 1.00 0.00 N ATOM 407 CA LYS A 35 3.020 3.247 -3.988 1.00 0.00 C ATOM 408 C LYS A 35 2.246 3.545 -2.707 1.00 0.00 C ATOM 409 O LYS A 35 2.742 4.234 -1.815 1.00 0.00 O ATOM 410 CB LYS A 35 4.087 4.317 -4.243 1.00 0.00 C ATOM 411 CG LYS A 35 3.608 5.745 -4.014 1.00 0.00 C ATOM 412 CD LYS A 35 3.799 6.605 -5.255 1.00 0.00 C ATOM 413 CE LYS A 35 3.550 8.075 -4.957 1.00 0.00 C ATOM 414 NZ LYS A 35 4.708 8.705 -4.267 1.00 0.00 N ATOM 0 H LYS A 35 1.876 4.064 -5.539 1.00 0.00 H new ATOM 0 HA LYS A 35 3.508 2.282 -3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.941 4.124 -3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.440 4.225 -5.270 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.554 5.736 -3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.155 6.183 -3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.812 6.476 -5.636 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.119 6.271 -6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.350 8.605 -5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.660 8.174 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.479 9.693 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.916 8.184 -3.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.540 8.679 -4.891 1.00 0.00 H new ATOM 428 N ALA A 36 1.028 3.020 -2.624 1.00 0.00 N ATOM 429 CA ALA A 36 0.185 3.226 -1.452 1.00 0.00 C ATOM 430 C ALA A 36 0.157 1.982 -0.569 1.00 0.00 C ATOM 431 O ALA A 36 -0.041 0.868 -1.056 1.00 0.00 O ATOM 432 CB ALA A 36 -1.224 3.607 -1.877 1.00 0.00 C ATOM 0 H ALA A 36 0.603 2.449 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 36 0.610 4.043 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.843 3.758 -0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.192 4.528 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.649 2.809 -2.485 1.00 0.00 H new ATOM 438 N ASN A 37 0.352 2.180 0.731 1.00 0.00 N ATOM 439 CA ASN A 37 0.348 1.073 1.683 1.00 0.00 C ATOM 440 C ASN A 37 -1.007 0.372 1.694 1.00 0.00 C ATOM 441 O ASN A 37 -1.083 -0.856 1.693 1.00 0.00 O ATOM 442 CB ASN A 37 0.686 1.579 3.087 1.00 0.00 C ATOM 443 CG ASN A 37 1.987 2.357 3.123 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.424 2.907 2.112 1.00 0.00 O ATOM 445 ND2 ASN A 37 2.613 2.407 4.293 1.00 0.00 N ATOM 0 H ASN A 37 0.515 3.096 1.150 1.00 0.00 H new ATOM 0 HA ASN A 37 1.106 0.355 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.124 2.214 3.446 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.753 0.732 3.769 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.493 2.916 4.379 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.214 1.936 5.105 1.00 0.00 H new ATOM 452 N THR A 38 -2.074 1.164 1.703 1.00 0.00 N ATOM 453 CA THR A 38 -3.428 0.625 1.710 1.00 0.00 C ATOM 454 C THR A 38 -4.306 1.380 0.719 1.00 0.00 C ATOM 455 O THR A 38 -4.369 2.609 0.741 1.00 0.00 O ATOM 456 CB THR A 38 -4.030 0.709 3.114 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.008 0.779 4.093 1.00 0.00 O ATOM 458 CG2 THR A 38 -4.915 -0.470 3.455 1.00 0.00 C ATOM 0 H THR A 38 -2.026 2.183 1.706 1.00 0.00 H new ATOM 0 HA THR A 38 -3.382 -0.422 1.411 1.00 0.00 H new ATOM 0 HB THR A 38 -4.640 1.612 3.116 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.412 0.834 4.984 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.310 -0.349 4.464 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.741 -0.522 2.746 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.332 -1.390 3.402 1.00 0.00 H new ATOM 466 N CYS A 39 -4.979 0.639 -0.156 1.00 0.00 N ATOM 467 CA CYS A 39 -5.844 1.250 -1.158 1.00 0.00 C ATOM 468 C CYS A 39 -7.159 0.489 -1.297 1.00 0.00 C ATOM 469 O CYS A 39 -7.223 -0.547 -1.960 1.00 0.00 O ATOM 470 CB CYS A 39 -5.130 1.310 -2.512 1.00 0.00 C ATOM 471 SG CYS A 39 -4.094 -0.144 -2.884 1.00 0.00 S ATOM 0 H CYS A 39 -4.942 -0.380 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.072 2.263 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.877 1.419 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.505 2.203 -2.540 1.00 0.00 H new ATOM 476 N THR A 40 -8.210 1.019 -0.679 1.00 0.00 N ATOM 477 CA THR A 40 -9.530 0.403 -0.743 1.00 0.00 C ATOM 478 C THR A 40 -10.343 1.013 -1.879 1.00 0.00 C ATOM 479 O THR A 40 -10.374 2.233 -2.043 1.00 0.00 O ATOM 480 CB THR A 40 -10.269 0.582 0.585 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.351 0.712 1.656 1.00 0.00 O ATOM 482 CG2 THR A 40 -11.196 -0.567 0.914 1.00 0.00 C ATOM 0 H THR A 40 -8.172 1.876 -0.127 1.00 0.00 H new ATOM 0 HA THR A 40 -9.404 -0.663 -0.932 1.00 0.00 H new ATOM 0 HB THR A 40 -10.866 1.486 0.463 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.842 0.827 2.496 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.688 -0.376 1.868 1.00 0.00 H new ATOM 0 HG22 THR A 40 -11.948 -0.664 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.621 -1.491 0.981 1.00 0.00 H new ATOM 490 N GLY A 41 -10.990 0.163 -2.672 1.00 0.00 N ATOM 491 CA GLY A 41 -11.779 0.653 -3.789 1.00 0.00 C ATOM 492 C GLY A 41 -10.949 1.471 -4.744 1.00 0.00 C ATOM 493 O GLY A 41 -11.384 2.523 -5.213 1.00 0.00 O ATOM 0 H GLY A 41 -10.982 -0.851 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.219 -0.191 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.604 1.259 -3.413 1.00 0.00 H new ATOM 497 N SER A 42 -9.755 0.987 -5.039 1.00 0.00 N ATOM 498 CA SER A 42 -8.863 1.679 -5.941 1.00 0.00 C ATOM 499 C SER A 42 -8.256 0.665 -6.881 1.00 0.00 C ATOM 500 O SER A 42 -8.749 -0.447 -6.971 1.00 0.00 O ATOM 501 CB SER A 42 -7.752 2.393 -5.165 1.00 0.00 C ATOM 502 OG SER A 42 -8.167 2.709 -3.848 1.00 0.00 O ATOM 0 H SER A 42 -9.384 0.114 -4.664 1.00 0.00 H new ATOM 0 HA SER A 42 -9.423 2.430 -6.499 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.866 1.759 -5.127 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.469 3.306 -5.688 1.00 0.00 H new ATOM 0 HG SER A 42 -7.812 3.586 -3.595 1.00 0.00 H new ATOM 508 N THR A 43 -7.185 1.028 -7.561 1.00 0.00 N ATOM 509 CA THR A 43 -6.530 0.092 -8.458 1.00 0.00 C ATOM 510 C THR A 43 -5.009 0.260 -8.381 1.00 0.00 C ATOM 511 O THR A 43 -4.483 0.491 -7.296 1.00 0.00 O ATOM 512 CB THR A 43 -7.082 0.252 -9.879 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.236 1.058 -10.680 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.470 0.865 -9.913 1.00 0.00 C ATOM 0 H THR A 43 -6.754 1.951 -7.512 1.00 0.00 H new ATOM 0 HA THR A 43 -6.746 -0.931 -8.149 1.00 0.00 H new ATOM 0 HB THR A 43 -7.132 -0.762 -10.275 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.092 0.622 -11.546 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.804 0.952 -10.947 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.162 0.230 -9.360 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.442 1.854 -9.457 1.00 0.00 H new ATOM 522 N ASP A 44 -4.304 0.159 -9.516 1.00 0.00 N ATOM 523 CA ASP A 44 -2.838 0.311 -9.551 1.00 0.00 C ATOM 524 C ASP A 44 -2.218 0.255 -8.150 1.00 0.00 C ATOM 525 O ASP A 44 -1.923 1.291 -7.553 1.00 0.00 O ATOM 526 CB ASP A 44 -2.464 1.630 -10.234 1.00 0.00 C ATOM 527 CG ASP A 44 -1.690 1.415 -11.521 1.00 0.00 C ATOM 528 OD1 ASP A 44 -0.920 0.434 -11.593 1.00 0.00 O ATOM 529 OD2 ASP A 44 -1.853 2.227 -12.455 1.00 0.00 O ATOM 0 H ASP A 44 -4.724 -0.028 -10.426 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.437 -0.526 -10.122 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.371 2.195 -10.449 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.867 2.234 -9.550 1.00 0.00 H new ATOM 534 N CYS A 45 -2.045 -0.955 -7.622 1.00 0.00 N ATOM 535 CA CYS A 45 -1.485 -1.137 -6.287 1.00 0.00 C ATOM 536 C CYS A 45 -0.542 -2.336 -6.236 1.00 0.00 C ATOM 537 O CYS A 45 -0.985 -3.480 -6.148 1.00 0.00 O ATOM 538 CB CYS A 45 -2.621 -1.324 -5.287 1.00 0.00 C ATOM 539 SG CYS A 45 -3.371 0.247 -4.739 1.00 0.00 S ATOM 0 H CYS A 45 -2.285 -1.824 -8.100 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.906 -0.249 -6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.392 -1.949 -5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.244 -1.861 -4.417 1.00 0.00 H new ATOM 544 N ASN A 46 0.757 -2.065 -6.290 1.00 0.00 N ATOM 545 CA ASN A 46 1.759 -3.125 -6.251 1.00 0.00 C ATOM 546 C ASN A 46 2.419 -3.217 -4.878 1.00 0.00 C ATOM 547 O ASN A 46 2.875 -4.287 -4.471 1.00 0.00 O ATOM 548 CB ASN A 46 2.822 -2.886 -7.324 1.00 0.00 C ATOM 549 CG ASN A 46 3.799 -4.040 -7.436 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.519 -5.043 -8.092 1.00 0.00 O ATOM 551 ND2 ASN A 46 4.953 -3.902 -6.794 1.00 0.00 N ATOM 0 H ASN A 46 1.141 -1.123 -6.361 1.00 0.00 H new ATOM 0 HA ASN A 46 1.252 -4.070 -6.448 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.335 -2.731 -8.287 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.369 -1.972 -7.093 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.650 -4.645 -6.833 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.142 -3.052 -6.262 1.00 0.00 H new ATOM 558 N THR A 47 2.477 -2.094 -4.167 1.00 0.00 N ATOM 559 CA THR A 47 3.094 -2.062 -2.845 1.00 0.00 C ATOM 560 C THR A 47 2.058 -2.274 -1.742 1.00 0.00 C ATOM 561 O THR A 47 2.378 -2.793 -0.672 1.00 0.00 O ATOM 562 CB THR A 47 3.831 -0.735 -2.632 1.00 0.00 C ATOM 563 OG1 THR A 47 4.830 -0.873 -1.637 1.00 0.00 O ATOM 564 CG2 THR A 47 2.928 0.409 -2.217 1.00 0.00 C ATOM 0 H THR A 47 2.106 -1.198 -4.483 1.00 0.00 H new ATOM 0 HA THR A 47 3.813 -2.880 -2.793 1.00 0.00 H new ATOM 0 HB THR A 47 4.262 -0.493 -3.604 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.291 -0.017 -1.515 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.523 1.313 -2.086 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.177 0.578 -2.988 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.434 0.160 -1.278 1.00 0.00 H new ATOM 572 N ALA A 48 0.820 -1.868 -2.005 1.00 0.00 N ATOM 573 CA ALA A 48 -0.255 -2.012 -1.028 1.00 0.00 C ATOM 574 C ALA A 48 -0.370 -3.452 -0.535 1.00 0.00 C ATOM 575 O ALA A 48 -0.268 -4.397 -1.318 1.00 0.00 O ATOM 576 CB ALA A 48 -1.576 -1.553 -1.624 1.00 0.00 C ATOM 0 H ALA A 48 0.536 -1.437 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.014 -1.382 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.368 -1.666 -0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.499 -0.506 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.809 -2.158 -2.500 1.00 0.00 H new ATOM 582 N GLN A 49 -0.584 -3.611 0.768 1.00 0.00 N ATOM 583 CA GLN A 49 -0.714 -4.937 1.368 1.00 0.00 C ATOM 584 C GLN A 49 -2.135 -5.484 1.211 1.00 0.00 C ATOM 585 O GLN A 49 -2.432 -6.592 1.653 1.00 0.00 O ATOM 586 CB GLN A 49 -0.335 -4.888 2.849 1.00 0.00 C ATOM 587 CG GLN A 49 -1.269 -4.031 3.689 1.00 0.00 C ATOM 588 CD GLN A 49 -1.621 -4.677 5.014 1.00 0.00 C ATOM 589 OE1 GLN A 49 -2.507 -5.528 5.087 1.00 0.00 O ATOM 590 NE2 GLN A 49 -0.925 -4.275 6.072 1.00 0.00 N ATOM 0 H GLN A 49 -0.671 -2.839 1.429 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.033 -5.607 0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.330 -5.902 3.248 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.680 -4.503 2.943 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.801 -3.064 3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.184 -3.840 3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.199 -3.567 5.966 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.117 -4.675 6.991 1.00 0.00 H new ATOM 599 N THR A 50 -3.006 -4.703 0.579 1.00 0.00 N ATOM 600 CA THR A 50 -4.388 -5.110 0.362 1.00 0.00 C ATOM 601 C THR A 50 -5.112 -4.082 -0.502 1.00 0.00 C ATOM 602 O THR A 50 -4.648 -2.952 -0.651 1.00 0.00 O ATOM 603 CB THR A 50 -5.105 -5.292 1.702 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.219 -6.155 1.561 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.606 -3.997 2.305 1.00 0.00 C ATOM 0 H THR A 50 -2.777 -3.781 0.207 1.00 0.00 H new ATOM 0 HA THR A 50 -4.394 -6.065 -0.163 1.00 0.00 H new ATOM 0 HB THR A 50 -4.354 -5.714 2.369 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.257 -6.493 0.642 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.103 -4.205 3.253 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.764 -3.326 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.312 -3.526 1.621 1.00 0.00 H new ATOM 613 N CYS A 51 -6.246 -4.474 -1.076 1.00 0.00 N ATOM 614 CA CYS A 51 -7.009 -3.564 -1.926 1.00 0.00 C ATOM 615 C CYS A 51 -8.300 -4.205 -2.425 1.00 0.00 C ATOM 616 O CYS A 51 -8.277 -5.230 -3.106 1.00 0.00 O ATOM 617 CB CYS A 51 -6.166 -3.106 -3.121 1.00 0.00 C ATOM 618 SG CYS A 51 -4.869 -4.285 -3.638 1.00 0.00 S ATOM 0 H CYS A 51 -6.653 -5.403 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.272 -2.699 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -6.829 -2.922 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.695 -2.155 -2.873 1.00 0.00 H new ATOM 623 N THR A 52 -9.423 -3.576 -2.094 1.00 0.00 N ATOM 624 CA THR A 52 -10.728 -4.057 -2.513 1.00 0.00 C ATOM 625 C THR A 52 -11.189 -3.303 -3.757 1.00 0.00 C ATOM 626 O THR A 52 -10.941 -2.106 -3.891 1.00 0.00 O ATOM 627 CB THR A 52 -11.739 -3.877 -1.380 1.00 0.00 C ATOM 628 OG1 THR A 52 -11.217 -3.033 -0.370 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.138 -5.179 -0.725 1.00 0.00 C ATOM 0 H THR A 52 -9.451 -2.725 -1.532 1.00 0.00 H new ATOM 0 HA THR A 52 -10.655 -5.118 -2.754 1.00 0.00 H new ATOM 0 HB THR A 52 -12.620 -3.436 -1.847 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.702 -3.187 0.468 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.857 -4.981 0.070 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.590 -5.836 -1.468 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.255 -5.660 -0.304 1.00 0.00 H new ATOM 637 N ASN A 53 -11.854 -4.005 -4.666 1.00 0.00 N ATOM 638 CA ASN A 53 -12.337 -3.387 -5.896 1.00 0.00 C ATOM 639 C ASN A 53 -11.172 -2.840 -6.720 1.00 0.00 C ATOM 640 O ASN A 53 -11.335 -1.901 -7.499 1.00 0.00 O ATOM 641 CB ASN A 53 -13.324 -2.263 -5.573 1.00 0.00 C ATOM 642 CG ASN A 53 -14.690 -2.500 -6.187 1.00 0.00 C ATOM 643 OD1 ASN A 53 -14.801 -2.934 -7.334 1.00 0.00 O ATOM 644 ND2 ASN A 53 -15.739 -2.215 -5.425 1.00 0.00 N ATOM 0 H ASN A 53 -12.071 -4.998 -4.576 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.848 -4.150 -6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.425 -2.172 -4.492 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.924 -1.316 -5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.683 -2.354 -5.785 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.601 -1.857 -4.480 1.00 0.00 H new ATOM 651 N SER A 54 -9.997 -3.437 -6.539 1.00 0.00 N ATOM 652 CA SER A 54 -8.800 -3.017 -7.261 1.00 0.00 C ATOM 653 C SER A 54 -8.597 -3.866 -8.512 1.00 0.00 C ATOM 654 O SER A 54 -9.326 -4.830 -8.745 1.00 0.00 O ATOM 655 CB SER A 54 -7.573 -3.133 -6.354 1.00 0.00 C ATOM 656 OG SER A 54 -7.133 -1.859 -5.917 1.00 0.00 O ATOM 0 H SER A 54 -9.848 -4.215 -5.897 1.00 0.00 H new ATOM 0 HA SER A 54 -8.930 -1.978 -7.563 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.814 -3.753 -5.490 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.767 -3.634 -6.891 1.00 0.00 H new ATOM 0 HG SER A 54 -7.909 -1.302 -5.698 1.00 0.00 H new ATOM 662 N LYS A 55 -7.597 -3.505 -9.306 1.00 0.00 N ATOM 663 CA LYS A 55 -7.288 -4.237 -10.527 1.00 0.00 C ATOM 664 C LYS A 55 -5.780 -4.336 -10.733 1.00 0.00 C ATOM 665 O LYS A 55 -5.313 -4.582 -11.846 1.00 0.00 O ATOM 666 CB LYS A 55 -7.933 -3.554 -11.736 1.00 0.00 C ATOM 667 CG LYS A 55 -9.435 -3.359 -11.596 1.00 0.00 C ATOM 668 CD LYS A 55 -9.798 -1.889 -11.455 1.00 0.00 C ATOM 669 CE LYS A 55 -9.793 -1.182 -12.801 1.00 0.00 C ATOM 670 NZ LYS A 55 -8.411 -0.985 -13.322 1.00 0.00 N ATOM 0 H LYS A 55 -6.986 -2.709 -9.126 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.693 -5.244 -10.428 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.462 -2.583 -11.888 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.734 -4.148 -12.628 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.939 -3.777 -12.467 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.794 -3.908 -10.726 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.784 -1.799 -10.999 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.091 -1.401 -10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.372 -1.764 -13.518 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.286 -0.214 -12.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.417 -0.241 -14.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.783 -0.702 -12.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.067 -1.874 -13.738 1.00 0.00 H new ATOM 684 N ASP A 56 -5.019 -4.148 -9.657 1.00 0.00 N ATOM 685 CA ASP A 56 -3.566 -4.221 -9.736 1.00 0.00 C ATOM 686 C ASP A 56 -2.954 -4.742 -8.440 1.00 0.00 C ATOM 687 O ASP A 56 -1.774 -4.525 -8.173 1.00 0.00 O ATOM 688 CB ASP A 56 -2.984 -2.853 -10.088 1.00 0.00 C ATOM 689 CG ASP A 56 -3.002 -2.585 -11.580 1.00 0.00 C ATOM 690 OD1 ASP A 56 -4.106 -2.427 -12.141 1.00 0.00 O ATOM 691 OD2 ASP A 56 -1.911 -2.531 -12.186 1.00 0.00 O ATOM 0 H ASP A 56 -5.384 -3.945 -8.726 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.314 -4.929 -10.526 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.552 -2.077 -9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.959 -2.792 -9.723 1.00 0.00 H new ATOM 696 N CYS A 57 -3.761 -5.442 -7.646 1.00 0.00 N ATOM 697 CA CYS A 57 -3.293 -6.007 -6.384 1.00 0.00 C ATOM 698 C CYS A 57 -2.262 -7.105 -6.639 1.00 0.00 C ATOM 699 O CYS A 57 -2.547 -8.289 -6.467 1.00 0.00 O ATOM 700 CB CYS A 57 -4.473 -6.577 -5.592 1.00 0.00 C ATOM 701 SG CYS A 57 -5.735 -5.345 -5.136 1.00 0.00 S ATOM 0 H CYS A 57 -4.741 -5.631 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.823 -5.213 -5.804 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.945 -7.363 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.094 -7.045 -4.683 1.00 0.00 H new ATOM 706 N PHE A 58 -1.067 -6.704 -7.060 1.00 0.00 N ATOM 707 CA PHE A 58 0.001 -7.653 -7.352 1.00 0.00 C ATOM 708 C PHE A 58 0.642 -8.193 -6.076 1.00 0.00 C ATOM 709 O PHE A 58 1.186 -9.296 -6.067 1.00 0.00 O ATOM 710 CB PHE A 58 1.068 -6.996 -8.229 1.00 0.00 C ATOM 711 CG PHE A 58 0.526 -6.289 -9.407 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.271 -6.952 -10.317 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.833 -4.961 -9.614 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.755 -6.297 -11.419 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.350 -4.300 -10.711 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.441 -4.971 -11.611 1.00 0.00 C ATOM 0 H PHE A 58 -0.814 -5.727 -7.207 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.444 -8.492 -7.886 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.636 -6.290 -7.624 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.767 -7.761 -8.567 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.515 -7.992 -10.160 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.459 -4.439 -8.906 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.378 -6.817 -12.131 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.589 -3.259 -10.868 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.821 -4.452 -12.479 1.00 0.00 H new ATOM 726 N GLU A 59 0.581 -7.413 -5.001 1.00 0.00 N ATOM 727 CA GLU A 59 1.166 -7.828 -3.730 1.00 0.00 C ATOM 728 C GLU A 59 0.269 -7.440 -2.558 1.00 0.00 C ATOM 729 O GLU A 59 0.664 -6.658 -1.692 1.00 0.00 O ATOM 730 CB GLU A 59 2.553 -7.207 -3.556 1.00 0.00 C ATOM 731 CG GLU A 59 3.480 -8.031 -2.676 1.00 0.00 C ATOM 732 CD GLU A 59 4.586 -7.200 -2.056 1.00 0.00 C ATOM 733 OE1 GLU A 59 5.061 -6.253 -2.718 1.00 0.00 O ATOM 734 OE2 GLU A 59 4.980 -7.496 -0.908 1.00 0.00 O ATOM 0 H GLU A 59 0.135 -6.496 -4.984 1.00 0.00 H new ATOM 0 HA GLU A 59 1.260 -8.914 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.012 -7.082 -4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.445 -6.212 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.898 -8.504 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.921 -8.832 -3.269 1.00 0.00 H new ATOM 741 N ALA A 60 -0.938 -7.994 -2.535 1.00 0.00 N ATOM 742 CA ALA A 60 -1.889 -7.709 -1.467 1.00 0.00 C ATOM 743 C ALA A 60 -2.347 -8.994 -0.784 1.00 0.00 C ATOM 744 O ALA A 60 -2.426 -10.049 -1.411 1.00 0.00 O ATOM 745 CB ALA A 60 -3.081 -6.943 -2.016 1.00 0.00 C ATOM 0 H ALA A 60 -1.281 -8.643 -3.243 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.389 -7.092 -0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.784 -6.736 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.741 -6.003 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.575 -7.539 -2.783 1.00 0.00 H new ATOM 751 N ASN A 61 -2.643 -8.896 0.508 1.00 0.00 N ATOM 752 CA ASN A 61 -3.090 -10.048 1.281 1.00 0.00 C ATOM 753 C ASN A 61 -4.578 -10.310 1.074 1.00 0.00 C ATOM 754 O ASN A 61 -5.012 -11.461 1.024 1.00 0.00 O ATOM 755 CB ASN A 61 -2.802 -9.831 2.768 1.00 0.00 C ATOM 756 CG ASN A 61 -1.320 -9.710 3.059 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.490 -9.776 2.152 1.00 0.00 O ATOM 758 ND2 ASN A 61 -0.979 -9.532 4.330 1.00 0.00 N ATOM 0 H ASN A 61 -2.581 -8.029 1.042 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.538 -10.920 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.310 -8.928 3.105 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.215 -10.662 3.340 1.00 0.00 H new ATOM 0 HD21 ASN A 61 0.004 -9.444 4.587 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.700 -9.483 5.050 1.00 0.00 H new ATOM 765 N THR A 62 -5.357 -9.239 0.956 1.00 0.00 N ATOM 766 CA THR A 62 -6.796 -9.366 0.757 1.00 0.00 C ATOM 767 C THR A 62 -7.194 -8.937 -0.651 1.00 0.00 C ATOM 768 O THR A 62 -6.937 -7.804 -1.062 1.00 0.00 O ATOM 769 CB THR A 62 -7.556 -8.535 1.793 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.717 -8.208 2.887 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.776 -9.239 2.344 1.00 0.00 C ATOM 0 H THR A 62 -5.018 -8.278 0.995 1.00 0.00 H new ATOM 0 HA THR A 62 -7.060 -10.416 0.884 1.00 0.00 H new ATOM 0 HB THR A 62 -7.881 -7.639 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 62 -6.268 -7.355 2.711 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.269 -8.596 3.073 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.466 -9.461 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.473 -10.168 2.826 1.00 0.00 H new ATOM 779 N CYS A 63 -7.825 -9.848 -1.383 1.00 0.00 N ATOM 780 CA CYS A 63 -8.263 -9.567 -2.744 1.00 0.00 C ATOM 781 C CYS A 63 -9.765 -9.802 -2.886 1.00 0.00 C ATOM 782 O CYS A 63 -10.198 -10.736 -3.562 1.00 0.00 O ATOM 783 CB CYS A 63 -7.495 -10.441 -3.738 1.00 0.00 C ATOM 784 SG CYS A 63 -7.043 -9.588 -5.283 1.00 0.00 S ATOM 0 H CYS A 63 -8.045 -10.789 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.056 -8.519 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -6.587 -10.806 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -8.101 -11.314 -3.981 1.00 0.00 H new ATOM 789 N THR A 64 -10.554 -8.950 -2.241 1.00 0.00 N ATOM 790 CA THR A 64 -12.006 -9.063 -2.293 1.00 0.00 C ATOM 791 C THR A 64 -12.584 -8.161 -3.379 1.00 0.00 C ATOM 792 O THR A 64 -12.269 -6.972 -3.445 1.00 0.00 O ATOM 793 CB THR A 64 -12.616 -8.705 -0.936 1.00 0.00 C ATOM 794 OG1 THR A 64 -11.714 -7.928 -0.169 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.992 -9.918 -0.113 1.00 0.00 C ATOM 0 H THR A 64 -10.212 -8.173 -1.676 1.00 0.00 H new ATOM 0 HA THR A 64 -12.256 -10.096 -2.534 1.00 0.00 H new ATOM 0 HB THR A 64 -13.522 -8.144 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.123 -7.708 0.694 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.419 -9.595 0.837 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.726 -10.513 -0.657 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.103 -10.520 0.075 1.00 0.00 H new ATOM 803 N ASP A 65 -13.429 -8.735 -4.229 1.00 0.00 N ATOM 804 CA ASP A 65 -14.052 -7.985 -5.315 1.00 0.00 C ATOM 805 C ASP A 65 -13.001 -7.285 -6.173 1.00 0.00 C ATOM 806 O ASP A 65 -13.290 -6.283 -6.827 1.00 0.00 O ATOM 807 CB ASP A 65 -15.034 -6.956 -4.753 1.00 0.00 C ATOM 808 CG ASP A 65 -16.436 -7.514 -4.609 1.00 0.00 C ATOM 809 OD1 ASP A 65 -16.701 -8.203 -3.601 1.00 0.00 O ATOM 810 OD2 ASP A 65 -17.270 -7.262 -5.504 1.00 0.00 O ATOM 0 H ASP A 65 -13.699 -9.718 -4.187 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.594 -8.692 -5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.680 -6.614 -3.780 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.058 -6.085 -5.408 1.00 0.00 H new ATOM 815 N SER A 66 -11.782 -7.817 -6.167 1.00 0.00 N ATOM 816 CA SER A 66 -10.693 -7.240 -6.944 1.00 0.00 C ATOM 817 C SER A 66 -10.156 -8.245 -7.957 1.00 0.00 C ATOM 818 O SER A 66 -10.243 -9.455 -7.751 1.00 0.00 O ATOM 819 CB SER A 66 -9.566 -6.780 -6.016 1.00 0.00 C ATOM 820 OG SER A 66 -8.533 -6.140 -6.746 1.00 0.00 O ATOM 0 H SER A 66 -11.525 -8.647 -5.632 1.00 0.00 H new ATOM 0 HA SER A 66 -11.082 -6.378 -7.486 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.964 -6.095 -5.267 1.00 0.00 H new ATOM 0 HB3 SER A 66 -9.159 -7.638 -5.480 1.00 0.00 H new ATOM 0 HG SER A 66 -7.774 -5.963 -6.152 1.00 0.00 H new ATOM 826 N THR A 67 -9.603 -7.738 -9.052 1.00 0.00 N ATOM 827 CA THR A 67 -9.056 -8.594 -10.100 1.00 0.00 C ATOM 828 C THR A 67 -7.535 -8.477 -10.158 1.00 0.00 C ATOM 829 O THR A 67 -6.956 -7.514 -9.655 1.00 0.00 O ATOM 830 CB THR A 67 -9.670 -8.236 -11.458 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.792 -8.575 -12.518 1.00 0.00 O ATOM 832 CG2 THR A 67 -10.012 -6.770 -11.597 1.00 0.00 C ATOM 0 H THR A 67 -9.521 -6.739 -9.238 1.00 0.00 H new ATOM 0 HA THR A 67 -9.311 -9.627 -9.863 1.00 0.00 H new ATOM 0 HB THR A 67 -10.593 -8.814 -11.512 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.036 -7.952 -12.528 1.00 0.00 H new ATOM 0 HG21 THR A 67 -10.442 -6.589 -12.582 1.00 0.00 H new ATOM 0 HG22 THR A 67 -10.733 -6.490 -10.829 1.00 0.00 H new ATOM 0 HG23 THR A 67 -9.108 -6.173 -11.480 1.00 0.00 H new ATOM 840 N ASN A 68 -6.895 -9.467 -10.773 1.00 0.00 N ATOM 841 CA ASN A 68 -5.442 -9.481 -10.894 1.00 0.00 C ATOM 842 C ASN A 68 -4.782 -9.543 -9.519 1.00 0.00 C ATOM 843 O ASN A 68 -4.546 -8.515 -8.884 1.00 0.00 O ATOM 844 CB ASN A 68 -4.956 -8.243 -11.651 1.00 0.00 C ATOM 845 CG ASN A 68 -5.475 -8.196 -13.074 1.00 0.00 C ATOM 846 OD1 ASN A 68 -6.477 -8.832 -13.404 1.00 0.00 O ATOM 847 ND2 ASN A 68 -4.793 -7.442 -13.929 1.00 0.00 N ATOM 0 H ASN A 68 -7.361 -10.270 -11.195 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.160 -10.372 -11.454 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -5.277 -7.347 -11.120 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.866 -8.233 -11.664 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -5.094 -7.373 -14.901 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -3.968 -6.932 -13.613 1.00 0.00 H new ATOM 854 N CYS A 69 -4.485 -10.758 -9.066 1.00 0.00 N ATOM 855 CA CYS A 69 -3.850 -10.960 -7.768 1.00 0.00 C ATOM 856 C CYS A 69 -2.865 -12.124 -7.828 1.00 0.00 C ATOM 857 O CYS A 69 -3.251 -13.285 -7.687 1.00 0.00 O ATOM 858 CB CYS A 69 -4.910 -11.223 -6.694 1.00 0.00 C ATOM 859 SG CYS A 69 -5.044 -9.904 -5.444 1.00 0.00 S ATOM 0 H CYS A 69 -4.674 -11.618 -9.580 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.302 -10.054 -7.509 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.878 -11.350 -7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.678 -12.162 -6.192 1.00 0.00 H new ATOM 864 N TYR A 70 -1.592 -11.806 -8.045 1.00 0.00 N ATOM 865 CA TYR A 70 -0.555 -12.827 -8.130 1.00 0.00 C ATOM 866 C TYR A 70 0.198 -12.960 -6.809 1.00 0.00 C ATOM 867 O TYR A 70 1.367 -13.347 -6.787 1.00 0.00 O ATOM 868 CB TYR A 70 0.427 -12.493 -9.255 1.00 0.00 C ATOM 869 CG TYR A 70 -0.242 -11.990 -10.514 1.00 0.00 C ATOM 870 CD1 TYR A 70 -1.217 -12.744 -11.155 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.101 -10.760 -11.063 1.00 0.00 C ATOM 872 CE1 TYR A 70 -1.831 -12.288 -12.306 1.00 0.00 C ATOM 873 CE2 TYR A 70 -0.508 -10.298 -12.213 1.00 0.00 C ATOM 874 CZ TYR A 70 -1.474 -11.064 -12.831 1.00 0.00 C ATOM 875 OH TYR A 70 -2.083 -10.606 -13.976 1.00 0.00 O ATOM 0 H TYR A 70 -1.255 -10.851 -8.165 1.00 0.00 H new ATOM 0 HA TYR A 70 -1.040 -13.779 -8.346 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.129 -11.738 -8.901 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.009 -13.383 -9.494 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -1.500 -13.703 -10.747 1.00 0.00 H new ATOM 0 HD2 TYR A 70 0.856 -10.156 -10.582 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -2.587 -12.887 -12.792 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -0.229 -9.340 -12.627 1.00 0.00 H new ATOM 0 HH TYR A 70 -1.718 -9.728 -14.212 1.00 0.00 H new ATOM 885 N LYS A 71 -0.478 -12.641 -5.708 1.00 0.00 N ATOM 886 CA LYS A 71 0.131 -12.729 -4.385 1.00 0.00 C ATOM 887 C LYS A 71 -0.876 -12.364 -3.299 1.00 0.00 C ATOM 888 O LYS A 71 -0.711 -11.371 -2.592 1.00 0.00 O ATOM 889 CB LYS A 71 1.351 -11.808 -4.300 1.00 0.00 C ATOM 890 CG LYS A 71 2.100 -11.903 -2.979 1.00 0.00 C ATOM 891 CD LYS A 71 2.511 -13.334 -2.667 1.00 0.00 C ATOM 892 CE LYS A 71 3.555 -13.842 -3.647 1.00 0.00 C ATOM 893 NZ LYS A 71 3.346 -15.277 -3.988 1.00 0.00 N ATOM 0 H LYS A 71 -1.446 -12.320 -5.706 1.00 0.00 H new ATOM 0 HA LYS A 71 0.452 -13.759 -4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.035 -12.050 -5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.028 -10.778 -4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.986 -11.270 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.470 -11.522 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.907 -13.387 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.634 -13.981 -2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.520 -13.244 -4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.549 -13.712 -3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.079 -15.585 -4.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.405 -15.852 -3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.408 -15.398 -4.421 1.00 0.00 H new ATOM 907 N ALA A 72 -1.924 -13.173 -3.174 1.00 0.00 N ATOM 908 CA ALA A 72 -2.958 -12.935 -2.175 1.00 0.00 C ATOM 909 C ALA A 72 -3.410 -14.239 -1.528 1.00 0.00 C ATOM 910 O ALA A 72 -3.628 -15.240 -2.212 1.00 0.00 O ATOM 911 CB ALA A 72 -4.142 -12.219 -2.807 1.00 0.00 C ATOM 0 H ALA A 72 -2.079 -13.999 -3.753 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.536 -12.302 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -4.908 -12.046 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -3.813 -11.263 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -4.554 -12.834 -3.608 1.00 0.00 H new ATOM 917 N THR A 73 -3.552 -14.221 -0.207 1.00 0.00 N ATOM 918 CA THR A 73 -3.980 -15.404 0.533 1.00 0.00 C ATOM 919 C THR A 73 -5.502 -15.472 0.615 1.00 0.00 C ATOM 920 O THR A 73 -6.081 -16.556 0.679 1.00 0.00 O ATOM 921 CB THR A 73 -3.381 -15.395 1.940 1.00 0.00 C ATOM 922 OG1 THR A 73 -3.943 -16.428 2.731 1.00 0.00 O ATOM 923 CG2 THR A 73 -3.593 -14.089 2.674 1.00 0.00 C ATOM 0 H THR A 73 -3.377 -13.401 0.374 1.00 0.00 H new ATOM 0 HA THR A 73 -3.623 -16.285 0.000 1.00 0.00 H new ATOM 0 HB THR A 73 -2.310 -15.543 1.798 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.546 -16.407 3.627 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.143 -14.151 3.665 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.127 -13.278 2.115 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.661 -13.896 2.772 1.00 0.00 H new ATOM 931 N ALA A 74 -6.145 -14.308 0.614 1.00 0.00 N ATOM 932 CA ALA A 74 -7.599 -14.238 0.689 1.00 0.00 C ATOM 933 C ALA A 74 -8.210 -14.016 -0.691 1.00 0.00 C ATOM 934 O ALA A 74 -8.261 -12.890 -1.185 1.00 0.00 O ATOM 935 CB ALA A 74 -8.024 -13.130 1.641 1.00 0.00 C ATOM 0 H ALA A 74 -5.681 -13.401 0.562 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.966 -15.191 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.112 -13.088 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -7.625 -13.332 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -7.639 -12.175 1.283 1.00 0.00 H new ATOM 941 N CYS A 75 -8.672 -15.100 -1.309 1.00 0.00 N ATOM 942 CA CYS A 75 -9.281 -15.026 -2.632 1.00 0.00 C ATOM 943 C CYS A 75 -10.745 -15.455 -2.579 1.00 0.00 C ATOM 944 O CYS A 75 -11.055 -16.645 -2.615 1.00 0.00 O ATOM 945 CB CYS A 75 -8.503 -15.904 -3.621 1.00 0.00 C ATOM 946 SG CYS A 75 -9.323 -16.137 -5.235 1.00 0.00 S ATOM 0 H CYS A 75 -8.636 -16.040 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.242 -13.991 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -7.522 -15.460 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.338 -16.881 -3.167 1.00 0.00 H new ATOM 951 N THR A 76 -11.640 -14.475 -2.497 1.00 0.00 N ATOM 952 CA THR A 76 -13.071 -14.747 -2.443 1.00 0.00 C ATOM 953 C THR A 76 -13.816 -13.931 -3.494 1.00 0.00 C ATOM 954 O THR A 76 -14.070 -12.741 -3.305 1.00 0.00 O ATOM 955 CB THR A 76 -13.619 -14.430 -1.052 1.00 0.00 C ATOM 956 OG1 THR A 76 -12.903 -15.140 -0.056 1.00 0.00 O ATOM 957 CG2 THR A 76 -15.085 -14.772 -0.893 1.00 0.00 C ATOM 0 H THR A 76 -11.398 -13.485 -2.467 1.00 0.00 H new ATOM 0 HA THR A 76 -13.224 -15.806 -2.653 1.00 0.00 H new ATOM 0 HB THR A 76 -13.498 -13.353 -0.934 1.00 0.00 H new ATOM 0 HG1 THR A 76 -13.268 -14.922 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 76 -15.409 -14.522 0.117 1.00 0.00 H new ATOM 0 HG22 THR A 76 -15.672 -14.203 -1.614 1.00 0.00 H new ATOM 0 HG23 THR A 76 -15.231 -15.838 -1.068 1.00 0.00 H new ATOM 965 N ASN A 77 -14.160 -14.576 -4.604 1.00 0.00 N ATOM 966 CA ASN A 77 -14.873 -13.906 -5.686 1.00 0.00 C ATOM 967 C ASN A 77 -14.043 -12.756 -6.248 1.00 0.00 C ATOM 968 O ASN A 77 -14.466 -11.600 -6.225 1.00 0.00 O ATOM 969 CB ASN A 77 -16.226 -13.389 -5.191 1.00 0.00 C ATOM 970 CG ASN A 77 -17.019 -14.454 -4.461 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.581 -15.598 -4.341 1.00 0.00 O ATOM 972 ND2 ASN A 77 -18.195 -14.081 -3.968 1.00 0.00 N ATOM 0 H ASN A 77 -13.957 -15.560 -4.778 1.00 0.00 H new ATOM 0 HA ASN A 77 -15.043 -14.630 -6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -16.066 -12.539 -4.527 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -16.806 -13.026 -6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -18.774 -14.754 -3.466 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -18.518 -13.122 -4.091 1.00 0.00 H new ATOM 979 N SER A 78 -12.858 -13.084 -6.752 1.00 0.00 N ATOM 980 CA SER A 78 -11.963 -12.083 -7.321 1.00 0.00 C ATOM 981 C SER A 78 -11.198 -12.653 -8.511 1.00 0.00 C ATOM 982 O SER A 78 -11.047 -13.869 -8.635 1.00 0.00 O ATOM 983 CB SER A 78 -10.982 -11.587 -6.257 1.00 0.00 C ATOM 984 OG SER A 78 -11.428 -10.369 -5.684 1.00 0.00 O ATOM 0 H SER A 78 -12.495 -14.037 -6.778 1.00 0.00 H new ATOM 0 HA SER A 78 -12.566 -11.244 -7.669 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.873 -12.341 -5.478 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.998 -11.445 -6.703 1.00 0.00 H new ATOM 0 HG SER A 78 -11.395 -10.436 -4.707 1.00 0.00 H new ATOM 990 N SER A 79 -10.721 -11.773 -9.386 1.00 0.00 N ATOM 991 CA SER A 79 -9.977 -12.202 -10.564 1.00 0.00 C ATOM 992 C SER A 79 -8.480 -12.224 -10.292 1.00 0.00 C ATOM 993 O SER A 79 -7.952 -11.368 -9.584 1.00 0.00 O ATOM 994 CB SER A 79 -10.281 -11.281 -11.748 1.00 0.00 C ATOM 995 OG SER A 79 -10.557 -12.029 -12.919 1.00 0.00 O ATOM 0 H SER A 79 -10.836 -10.763 -9.302 1.00 0.00 H new ATOM 0 HA SER A 79 -10.293 -13.216 -10.809 1.00 0.00 H new ATOM 0 HB2 SER A 79 -11.134 -10.646 -11.509 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.432 -10.621 -11.926 1.00 0.00 H new ATOM 0 HG SER A 79 -10.750 -11.417 -13.660 1.00 0.00 H new ATOM 1001 N GLY A 80 -7.798 -13.211 -10.867 1.00 0.00 N ATOM 1002 CA GLY A 80 -6.362 -13.328 -10.690 1.00 0.00 C ATOM 1003 C GLY A 80 -5.959 -13.959 -9.366 1.00 0.00 C ATOM 1004 O GLY A 80 -4.841 -14.454 -9.231 1.00 0.00 O ATOM 0 H GLY A 80 -8.216 -13.933 -11.454 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.951 -13.923 -11.506 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -5.914 -12.337 -10.761 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.858 -13.942 -8.386 1.00 0.00 N ATOM 1009 CA CYS A 81 -6.564 -14.519 -7.079 1.00 0.00 C ATOM 1010 C CYS A 81 -6.754 -16.035 -7.097 1.00 0.00 C ATOM 1011 O CYS A 81 -7.561 -16.558 -7.865 1.00 0.00 O ATOM 1012 CB CYS A 81 -7.445 -13.876 -6.004 1.00 0.00 C ATOM 1013 SG CYS A 81 -9.212 -14.312 -6.117 1.00 0.00 S ATOM 0 H CYS A 81 -7.790 -13.537 -8.471 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.520 -14.314 -6.841 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -7.073 -14.170 -5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.346 -12.793 -6.071 1.00 0.00 H new ATOM 1018 N PRO A 82 -5.998 -16.768 -6.258 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.075 -18.233 -6.195 1.00 0.00 C ATOM 1020 C PRO A 82 -7.464 -18.743 -5.812 1.00 0.00 C ATOM 1021 O PRO A 82 -8.207 -19.233 -6.663 1.00 0.00 O ATOM 1022 CB PRO A 82 -5.038 -18.614 -5.128 1.00 0.00 C ATOM 1023 CG PRO A 82 -4.143 -17.427 -5.013 1.00 0.00 C ATOM 1024 CD PRO A 82 -4.998 -16.231 -5.320 1.00 0.00 C ATOM 0 HA PRO A 82 -5.879 -18.682 -7.169 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -5.517 -18.840 -4.175 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -4.479 -19.502 -5.422 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.717 -17.355 -4.012 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.308 -17.499 -5.710 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -5.464 -15.827 -4.421 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -4.417 -15.424 -5.768 1.00 0.00 H new