USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 7 SER OG : rot 117:sc= -1.64! USER MOD Single : A 9 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.2! C(o=-4.2!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -0.402 K(o=-0.4,f=-2.1!) USER MOD Single : A 19 SER OG : rot -170:sc= -0.597 USER MOD Single : A 20 GLN : amide:sc= -1.73! C(o=-1.7!,f=-4.5!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 83:sc= -0.74! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.08! C(o=-3.1!,f=-7.4!) USER MOD Single : A 29 ASN : amide:sc= -0.24 K(o=-0.24,f=-2!) USER MOD Single : A 31 ASN : amide:sc= -0.141 K(o=-0.14,f=-2!) USER MOD Single : A 32 THR OG1 : rot -9:sc= 0.752 USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 0.288 (180deg=0.211) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.027 -1.460 -3.685 1.00 1.00 N ATOM 43 CA CYS A 4 8.850 -0.817 -2.670 1.00 1.00 C ATOM 44 C CYS A 4 8.423 0.633 -2.476 1.00 1.00 C ATOM 45 O CYS A 4 7.801 1.230 -3.355 1.00 1.00 O ATOM 46 CB CYS A 4 10.317 -0.876 -3.083 1.00 1.00 C ATOM 47 SG CYS A 4 10.612 -0.106 -4.684 1.00 1.00 S ATOM 0 HA CYS A 4 8.719 -1.346 -1.726 1.00 1.00 H new ATOM 0 HB2 CYS A 4 10.925 -0.379 -2.327 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.640 -1.916 -3.118 1.00 1.00 H new ATOM 52 N ILE A 5 8.766 1.195 -1.321 1.00 1.00 N ATOM 53 CA ILE A 5 8.421 2.580 -1.010 1.00 1.00 C ATOM 54 C ILE A 5 9.395 3.524 -1.696 1.00 1.00 C ATOM 55 O ILE A 5 10.563 3.605 -1.323 1.00 1.00 O ATOM 56 CB ILE A 5 8.467 2.796 0.497 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.424 1.924 1.191 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.246 4.266 0.840 1.00 1.00 C ATOM 59 CD1 ILE A 5 8.083 0.804 1.986 1.00 1.00 C ATOM 0 H ILE A 5 9.282 0.714 -0.585 1.00 1.00 H new ATOM 0 HA ILE A 5 7.413 2.786 -1.371 1.00 1.00 H new ATOM 0 HB ILE A 5 9.456 2.508 0.854 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.818 2.538 1.857 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.750 1.498 0.448 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.283 4.397 1.921 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.025 4.869 0.375 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.271 4.584 0.469 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.315 0.200 2.469 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.669 0.177 1.314 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.738 1.233 2.745 1.00 1.00 H new ATOM 71 N PRO A 6 8.924 4.259 -2.712 1.00 1.00 N ATOM 72 CA PRO A 6 9.764 5.205 -3.456 1.00 1.00 C ATOM 73 C PRO A 6 10.128 6.434 -2.637 1.00 1.00 C ATOM 74 O PRO A 6 9.443 6.786 -1.677 1.00 1.00 O ATOM 75 CB PRO A 6 8.917 5.586 -4.659 1.00 1.00 C ATOM 76 CG PRO A 6 7.505 5.343 -4.240 1.00 1.00 C ATOM 77 CD PRO A 6 7.541 4.235 -3.212 1.00 1.00 C ATOM 0 HA PRO A 6 10.721 4.760 -3.729 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.072 6.629 -4.934 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.178 4.985 -5.530 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.065 6.247 -3.819 1.00 1.00 H new ATOM 0 HG3 PRO A 6 6.891 5.058 -5.095 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.824 4.411 -2.410 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.294 3.271 -3.656 1.00 1.00 H new ATOM 85 N SER A 7 11.218 7.077 -3.030 1.00 1.00 N ATOM 86 CA SER A 7 11.702 8.275 -2.348 1.00 1.00 C ATOM 87 C SER A 7 10.579 9.290 -2.178 1.00 1.00 C ATOM 88 O SER A 7 10.017 9.778 -3.159 1.00 1.00 O ATOM 89 CB SER A 7 12.846 8.896 -3.144 1.00 1.00 C ATOM 90 OG SER A 7 13.728 9.595 -2.277 1.00 1.00 O ATOM 0 H SER A 7 11.790 6.788 -3.824 1.00 1.00 H new ATOM 0 HA SER A 7 12.061 7.989 -1.359 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.391 8.118 -3.678 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.447 9.578 -3.895 1.00 1.00 H new ATOM 0 HG SER A 7 14.611 9.170 -2.297 1.00 1.00 H new ATOM 96 N GLY A 8 10.259 9.611 -0.927 1.00 1.00 N ATOM 97 CA GLY A 8 9.205 10.578 -0.627 1.00 1.00 C ATOM 98 C GLY A 8 7.967 9.891 -0.064 1.00 1.00 C ATOM 99 O GLY A 8 6.962 10.544 0.218 1.00 1.00 O ATOM 0 H GLY A 8 10.714 9.216 -0.104 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.574 11.311 0.090 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.940 11.124 -1.533 1.00 1.00 H new ATOM 103 N GLN A 9 8.038 8.574 0.099 1.00 1.00 N ATOM 104 CA GLN A 9 6.916 7.806 0.629 1.00 1.00 C ATOM 105 C GLN A 9 7.277 7.209 1.983 1.00 1.00 C ATOM 106 O GLN A 9 8.450 7.090 2.323 1.00 1.00 O ATOM 107 CB GLN A 9 6.542 6.696 -0.347 1.00 1.00 C ATOM 108 CG GLN A 9 5.439 7.150 -1.299 1.00 1.00 C ATOM 109 CD GLN A 9 4.734 5.943 -1.903 1.00 1.00 C ATOM 110 OE1 GLN A 9 4.762 5.739 -3.117 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.101 5.141 -1.056 1.00 1.00 N ATOM 0 H GLN A 9 8.861 8.016 -0.128 1.00 1.00 H new ATOM 0 HA GLN A 9 6.063 8.472 0.757 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.421 6.399 -0.919 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.210 5.817 0.206 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.720 7.770 -0.764 1.00 1.00 H new ATOM 0 HG3 GLN A 9 5.864 7.766 -2.092 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.104 5.349 -0.057 1.00 1.00 H new ATOM 0 HE22 GLN A 9 3.611 4.316 -1.404 1.00 1.00 H new ATOM 120 N PRO A 10 6.266 6.828 2.778 1.00 1.00 N ATOM 121 CA PRO A 10 6.480 6.241 4.108 1.00 1.00 C ATOM 122 C PRO A 10 6.926 4.783 4.037 1.00 1.00 C ATOM 123 O PRO A 10 6.305 3.966 3.356 1.00 1.00 O ATOM 124 CB PRO A 10 5.120 6.362 4.783 1.00 1.00 C ATOM 125 CG PRO A 10 4.122 6.414 3.671 1.00 1.00 C ATOM 126 CD PRO A 10 4.837 6.939 2.447 1.00 1.00 C ATOM 0 HA PRO A 10 7.277 6.750 4.651 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.931 5.513 5.439 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.067 7.259 5.400 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.709 5.424 3.479 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.286 7.062 3.935 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.588 6.355 1.561 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.558 7.971 2.237 1.00 1.00 H new ATOM 134 N CYS A 11 8.006 4.467 4.746 1.00 1.00 N ATOM 135 CA CYS A 11 8.546 3.110 4.772 1.00 1.00 C ATOM 136 C CYS A 11 8.682 2.620 6.209 1.00 1.00 C ATOM 137 O CYS A 11 9.025 3.390 7.107 1.00 1.00 O ATOM 138 CB CYS A 11 9.910 3.082 4.088 1.00 1.00 C ATOM 139 SG CYS A 11 11.150 4.022 4.999 1.00 1.00 S ATOM 0 H CYS A 11 8.527 5.136 5.313 1.00 1.00 H new ATOM 0 HA CYS A 11 7.860 2.451 4.239 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.242 2.049 3.987 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.817 3.487 3.080 1.00 1.00 H new ATOM 144 N PRO A 12 8.418 1.325 6.442 1.00 1.00 N ATOM 145 CA PRO A 12 8.516 0.724 7.778 1.00 1.00 C ATOM 146 C PRO A 12 9.964 0.444 8.170 1.00 1.00 C ATOM 147 O PRO A 12 10.402 0.801 9.264 1.00 1.00 O ATOM 148 CB PRO A 12 7.727 -0.572 7.654 1.00 1.00 C ATOM 149 CG PRO A 12 7.762 -0.930 6.203 1.00 1.00 C ATOM 150 CD PRO A 12 8.010 0.345 5.426 1.00 1.00 C ATOM 0 HA PRO A 12 8.131 1.385 8.554 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.171 -1.360 8.262 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.702 -0.441 8.000 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.549 -1.658 6.007 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.821 -1.388 5.898 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.787 0.206 4.674 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.112 0.670 4.900 1.00 1.00 H new ATOM 158 N TYR A 13 10.703 -0.191 7.266 1.00 1.00 N ATOM 159 CA TYR A 13 12.106 -0.515 7.508 1.00 1.00 C ATOM 160 C TYR A 13 12.960 -0.043 6.340 1.00 1.00 C ATOM 161 O TYR A 13 12.450 0.202 5.247 1.00 1.00 O ATOM 162 CB TYR A 13 12.282 -2.020 7.681 1.00 1.00 C ATOM 163 CG TYR A 13 11.065 -2.701 8.248 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.863 -2.737 9.616 1.00 1.00 C ATOM 165 CD2 TYR A 13 10.149 -3.296 7.399 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.744 -3.369 10.133 1.00 1.00 C ATOM 167 CE2 TYR A 13 9.032 -3.928 7.917 1.00 1.00 C ATOM 168 CZ TYR A 13 8.836 -3.961 9.280 1.00 1.00 C ATOM 169 OH TYR A 13 7.726 -4.589 9.795 1.00 1.00 O ATOM 0 H TYR A 13 10.353 -0.492 6.357 1.00 1.00 H new ATOM 0 HA TYR A 13 12.422 -0.009 8.420 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.521 -2.464 6.715 1.00 1.00 H new ATOM 0 HB3 TYR A 13 13.133 -2.206 8.337 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.577 -2.273 10.280 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.306 -3.267 6.331 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.583 -3.398 11.201 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.317 -4.394 7.255 1.00 1.00 H new ATOM 0 HH TYR A 13 7.187 -4.953 9.062 1.00 1.00 H new ATOM 179 N ASN A 14 14.263 0.067 6.572 1.00 1.00 N ATOM 180 CA ASN A 14 15.191 0.493 5.535 1.00 1.00 C ATOM 181 C ASN A 14 15.348 -0.602 4.481 1.00 1.00 C ATOM 182 O ASN A 14 16.035 -0.413 3.477 1.00 1.00 O ATOM 183 CB ASN A 14 16.546 0.815 6.156 1.00 1.00 C ATOM 184 CG ASN A 14 16.376 1.583 7.453 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.262 1.798 7.927 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.492 1.995 8.029 1.00 1.00 N ATOM 0 H ASN A 14 14.700 -0.134 7.472 1.00 1.00 H new ATOM 0 HA ASN A 14 14.795 1.387 5.053 1.00 1.00 H new ATOM 0 HB2 ASN A 14 17.093 -0.109 6.344 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.141 1.401 5.456 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.452 2.516 8.905 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.394 1.792 7.597 1.00 1.00 H new ATOM 193 N GLU A 15 14.712 -1.748 4.720 1.00 1.00 N ATOM 194 CA GLU A 15 14.786 -2.878 3.798 1.00 1.00 C ATOM 195 C GLU A 15 13.572 -2.906 2.876 1.00 1.00 C ATOM 196 O GLU A 15 13.550 -3.644 1.890 1.00 1.00 O ATOM 197 CB GLU A 15 14.857 -4.180 4.590 1.00 1.00 C ATOM 198 CG GLU A 15 15.922 -5.115 4.026 1.00 1.00 C ATOM 199 CD GLU A 15 16.065 -6.345 4.913 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.876 -6.218 6.140 1.00 1.00 O ATOM 201 OE2 GLU A 15 16.365 -7.433 4.378 1.00 1.00 O ATOM 0 H GLU A 15 14.139 -1.918 5.546 1.00 1.00 H new ATOM 0 HA GLU A 15 15.682 -2.768 3.187 1.00 1.00 H new ATOM 0 HB2 GLU A 15 15.079 -3.961 5.635 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.886 -4.675 4.567 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.652 -5.417 3.014 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.876 -4.593 3.959 1.00 1.00 H new ATOM 208 N ASN A 16 12.560 -2.109 3.202 1.00 1.00 N ATOM 209 CA ASN A 16 11.339 -2.058 2.400 1.00 1.00 C ATOM 210 C ASN A 16 11.315 -0.806 1.533 1.00 1.00 C ATOM 211 O ASN A 16 10.274 -0.440 0.984 1.00 1.00 O ATOM 212 CB ASN A 16 10.116 -2.081 3.312 1.00 1.00 C ATOM 213 CG ASN A 16 8.943 -2.750 2.606 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.132 -3.620 1.756 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.729 -2.344 2.959 1.00 1.00 N ATOM 0 H ASN A 16 12.559 -1.491 4.013 1.00 1.00 H new ATOM 0 HA ASN A 16 11.319 -2.931 1.747 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.350 -2.617 4.232 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.846 -1.064 3.596 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.906 -2.757 2.520 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.620 -1.620 3.669 1.00 1.00 H new ATOM 222 N CYS A 17 12.462 -0.151 1.409 1.00 1.00 N ATOM 223 CA CYS A 17 12.565 1.060 0.603 1.00 1.00 C ATOM 224 C CYS A 17 13.115 0.738 -0.779 1.00 1.00 C ATOM 225 O CYS A 17 13.952 -0.152 -0.931 1.00 1.00 O ATOM 226 CB CYS A 17 13.469 2.076 1.293 1.00 1.00 C ATOM 227 SG CYS A 17 12.564 3.539 1.816 1.00 1.00 S ATOM 0 H CYS A 17 13.333 -0.437 1.855 1.00 1.00 H new ATOM 0 HA CYS A 17 11.567 1.484 0.493 1.00 1.00 H new ATOM 0 HB2 CYS A 17 13.940 1.612 2.160 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.270 2.369 0.614 1.00 1.00 H new ATOM 232 N CYS A 18 12.650 1.473 -1.783 1.00 1.00 N ATOM 233 CA CYS A 18 13.105 1.271 -3.148 1.00 1.00 C ATOM 234 C CYS A 18 14.611 1.468 -3.214 1.00 1.00 C ATOM 235 O CYS A 18 15.322 0.725 -3.888 1.00 1.00 O ATOM 236 CB CYS A 18 12.403 2.253 -4.076 1.00 1.00 C ATOM 237 SG CYS A 18 10.654 1.875 -4.283 1.00 1.00 S ATOM 0 H CYS A 18 11.958 2.214 -1.674 1.00 1.00 H new ATOM 0 HA CYS A 18 12.865 0.257 -3.466 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.509 3.263 -3.679 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.892 2.241 -5.050 1.00 1.00 H new ATOM 242 N SER A 19 15.086 2.476 -2.494 1.00 1.00 N ATOM 243 CA SER A 19 16.506 2.787 -2.444 1.00 1.00 C ATOM 244 C SER A 19 17.173 2.028 -1.302 1.00 1.00 C ATOM 245 O SER A 19 18.399 2.013 -1.187 1.00 1.00 O ATOM 246 CB SER A 19 16.704 4.287 -2.252 1.00 1.00 C ATOM 247 OG SER A 19 16.727 4.608 -0.868 1.00 1.00 O ATOM 0 H SER A 19 14.502 3.096 -1.933 1.00 1.00 H new ATOM 0 HA SER A 19 16.964 2.483 -3.385 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.637 4.601 -2.721 1.00 1.00 H new ATOM 0 HB3 SER A 19 15.900 4.833 -2.746 1.00 1.00 H new ATOM 0 HG SER A 19 16.696 5.581 -0.757 1.00 1.00 H new ATOM 253 N GLN A 20 16.358 1.400 -0.457 1.00 1.00 N ATOM 254 CA GLN A 20 16.864 0.640 0.682 1.00 1.00 C ATOM 255 C GLN A 20 17.296 1.579 1.802 1.00 1.00 C ATOM 256 O GLN A 20 17.857 1.141 2.807 1.00 1.00 O ATOM 257 CB GLN A 20 18.040 -0.228 0.251 1.00 1.00 C ATOM 258 CG GLN A 20 17.817 -1.689 0.632 1.00 1.00 C ATOM 259 CD GLN A 20 16.464 -2.168 0.124 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.442 -1.987 0.787 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.455 -2.779 -1.055 1.00 1.00 N ATOM 0 H GLN A 20 15.341 1.403 -0.541 1.00 1.00 H new ATOM 0 HA GLN A 20 16.064 -0.001 1.053 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.179 -0.148 -0.827 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.955 0.137 0.718 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.610 -2.307 0.211 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.867 -1.801 1.715 1.00 1.00 H new ATOM 0 HE21 GLN A 20 17.326 -2.907 -1.570 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.577 -3.120 -1.446 1.00 1.00 H new ATOM 270 N SER A 21 17.037 2.873 1.628 1.00 1.00 N ATOM 271 CA SER A 21 17.406 3.868 2.627 1.00 1.00 C ATOM 272 C SER A 21 16.163 4.514 3.226 1.00 1.00 C ATOM 273 O SER A 21 15.439 5.235 2.543 1.00 1.00 O ATOM 274 CB SER A 21 18.287 4.936 1.990 1.00 1.00 C ATOM 275 OG SER A 21 19.654 4.557 2.062 1.00 1.00 O ATOM 0 H SER A 21 16.573 3.255 0.804 1.00 1.00 H new ATOM 0 HA SER A 21 17.958 3.371 3.425 1.00 1.00 H new ATOM 0 HB2 SER A 21 17.998 5.082 0.949 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.140 5.889 2.498 1.00 1.00 H new ATOM 0 HG SER A 21 20.208 5.251 1.648 1.00 1.00 H new ATOM 281 N CYS A 22 15.925 4.257 4.510 1.00 1.00 N ATOM 282 CA CYS A 22 14.775 4.822 5.207 1.00 1.00 C ATOM 283 C CYS A 22 15.244 5.880 6.199 1.00 1.00 C ATOM 284 O CYS A 22 16.289 5.730 6.832 1.00 1.00 O ATOM 285 CB CYS A 22 14.016 3.719 5.938 1.00 1.00 C ATOM 286 SG CYS A 22 12.818 2.888 4.878 1.00 1.00 S ATOM 0 H CYS A 22 16.515 3.660 5.089 1.00 1.00 H new ATOM 0 HA CYS A 22 14.108 5.286 4.480 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.726 2.987 6.322 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.501 4.146 6.799 1.00 1.00 H new ATOM 291 N THR A 23 14.474 6.955 6.324 1.00 1.00 N ATOM 292 CA THR A 23 14.820 8.043 7.233 1.00 1.00 C ATOM 293 C THR A 23 13.605 8.459 8.054 1.00 1.00 C ATOM 294 O THR A 23 12.512 7.929 7.867 1.00 1.00 O ATOM 295 CB THR A 23 15.341 9.232 6.427 1.00 1.00 C ATOM 296 OG1 THR A 23 15.177 10.435 7.161 1.00 1.00 O ATOM 297 CG2 THR A 23 14.618 9.336 5.088 1.00 1.00 C ATOM 0 H THR A 23 13.606 7.097 5.808 1.00 1.00 H new ATOM 0 HA THR A 23 15.596 7.701 7.918 1.00 1.00 H new ATOM 0 HB THR A 23 16.403 9.075 6.237 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.924 10.541 7.787 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.005 10.189 4.531 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.782 8.424 4.514 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.550 9.469 5.261 1.00 1.00 H new ATOM 305 N PHE A 24 13.801 9.408 8.963 1.00 1.00 N ATOM 306 CA PHE A 24 12.718 9.899 9.809 1.00 1.00 C ATOM 307 C PHE A 24 12.542 11.400 9.608 1.00 1.00 C ATOM 308 O PHE A 24 13.403 12.191 9.991 1.00 1.00 O ATOM 309 CB PHE A 24 13.026 9.607 11.274 1.00 1.00 C ATOM 310 CG PHE A 24 11.995 8.727 11.936 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.683 9.154 12.040 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.362 7.491 12.443 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.737 8.347 12.651 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.417 6.684 13.054 1.00 1.00 C ATOM 315 CZ PHE A 24 10.104 7.112 13.158 1.00 1.00 C ATOM 0 H PHE A 24 14.702 9.854 9.133 1.00 1.00 H new ATOM 0 HA PHE A 24 11.795 9.390 9.532 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.002 9.127 11.344 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.094 10.549 11.819 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.396 10.117 11.645 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.386 7.157 12.362 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.713 8.681 12.732 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.704 5.721 13.449 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.367 6.483 13.634 1.00 1.00 H new ATOM 325 N LYS A 25 11.422 11.789 9.007 1.00 1.00 N ATOM 326 CA LYS A 25 11.137 13.198 8.757 1.00 1.00 C ATOM 327 C LYS A 25 9.975 13.656 9.628 1.00 1.00 C ATOM 328 O LYS A 25 9.173 12.843 10.078 1.00 1.00 O ATOM 329 CB LYS A 25 10.805 13.411 7.283 1.00 1.00 C ATOM 330 CG LYS A 25 10.638 14.893 6.962 1.00 1.00 C ATOM 331 CD LYS A 25 10.308 15.104 5.486 1.00 1.00 C ATOM 332 CE LYS A 25 11.451 15.805 4.759 1.00 1.00 C ATOM 333 NZ LYS A 25 11.260 17.283 4.749 1.00 1.00 N ATOM 0 H LYS A 25 10.697 11.149 8.684 1.00 1.00 H new ATOM 0 HA LYS A 25 12.019 13.788 9.007 1.00 1.00 H new ATOM 0 HB2 LYS A 25 11.598 12.990 6.665 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.888 12.877 7.033 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.844 15.314 7.579 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.554 15.428 7.213 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.109 14.142 5.014 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.398 15.697 5.395 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.397 15.562 5.243 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.513 15.437 3.735 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.053 17.732 4.248 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.369 17.515 4.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.225 17.635 5.727 1.00 1.00 H new ATOM 347 N GLU A 26 9.893 14.959 9.872 1.00 1.00 N ATOM 348 CA GLU A 26 8.832 15.511 10.699 1.00 1.00 C ATOM 349 C GLU A 26 7.697 16.055 9.839 1.00 1.00 C ATOM 350 O GLU A 26 7.930 16.666 8.797 1.00 1.00 O ATOM 351 CB GLU A 26 9.388 16.617 11.588 1.00 1.00 C ATOM 352 CG GLU A 26 8.600 16.726 12.890 1.00 1.00 C ATOM 353 CD GLU A 26 9.410 17.482 13.936 1.00 1.00 C ATOM 354 OE1 GLU A 26 9.614 18.702 13.763 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.839 16.853 14.925 1.00 1.00 O ATOM 0 H GLU A 26 10.549 15.650 9.508 1.00 1.00 H new ATOM 0 HA GLU A 26 8.434 14.712 11.324 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.436 16.417 11.810 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.351 17.568 11.056 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.656 17.240 12.710 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.355 15.730 13.259 1.00 1.00 H new ATOM 362 N ASN A 27 6.467 15.830 10.291 1.00 1.00 N ATOM 363 CA ASN A 27 5.282 16.295 9.578 1.00 1.00 C ATOM 364 C ASN A 27 4.846 17.649 10.119 1.00 1.00 C ATOM 365 O ASN A 27 5.536 18.254 10.940 1.00 1.00 O ATOM 366 CB ASN A 27 4.129 15.297 9.726 1.00 1.00 C ATOM 367 CG ASN A 27 4.591 14.010 10.400 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.638 13.460 10.062 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.805 13.531 11.358 1.00 1.00 N ATOM 0 H ASN A 27 6.264 15.325 11.154 1.00 1.00 H new ATOM 0 HA ASN A 27 5.537 16.385 8.522 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.328 15.749 10.311 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.716 15.067 8.744 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.061 12.673 11.846 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.945 14.021 11.605 1.00 1.00 H new ATOM 376 N GLU A 28 3.692 18.114 9.658 1.00 1.00 N ATOM 377 CA GLU A 28 3.149 19.390 10.093 1.00 1.00 C ATOM 378 C GLU A 28 2.249 19.191 11.306 1.00 1.00 C ATOM 379 O GLU A 28 1.942 20.139 12.027 1.00 1.00 O ATOM 380 CB GLU A 28 2.362 20.038 8.960 1.00 1.00 C ATOM 381 CG GLU A 28 2.143 21.525 9.221 1.00 1.00 C ATOM 382 CD GLU A 28 3.465 22.277 9.140 1.00 1.00 C ATOM 383 OE1 GLU A 28 4.025 22.378 8.027 1.00 1.00 O ATOM 384 OE2 GLU A 28 3.941 22.761 10.188 1.00 1.00 O ATOM 0 H GLU A 28 3.112 17.621 8.979 1.00 1.00 H new ATOM 0 HA GLU A 28 3.974 20.046 10.370 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.897 19.906 8.020 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.399 19.539 8.851 1.00 1.00 H new ATOM 0 HG2 GLU A 28 1.442 21.930 8.491 1.00 1.00 H new ATOM 0 HG3 GLU A 28 1.696 21.666 10.205 1.00 1.00 H new ATOM 391 N ASN A 29 1.828 17.948 11.524 1.00 1.00 N ATOM 392 CA ASN A 29 0.962 17.619 12.649 1.00 1.00 C ATOM 393 C ASN A 29 1.724 17.752 13.960 1.00 1.00 C ATOM 394 O ASN A 29 1.128 17.791 15.036 1.00 1.00 O ATOM 395 CB ASN A 29 0.431 16.196 12.497 1.00 1.00 C ATOM 396 CG ASN A 29 -0.893 16.045 13.234 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.646 17.008 13.384 1.00 1.00 O ATOM 398 ND2 ASN A 29 -1.178 14.833 13.696 1.00 1.00 N ATOM 0 H ASN A 29 2.074 17.152 10.935 1.00 1.00 H new ATOM 0 HA ASN A 29 0.123 18.315 12.661 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.296 15.962 11.441 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.158 15.485 12.891 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.051 14.671 14.198 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.524 14.064 13.548 1.00 1.00 H new ATOM 405 N GLY A 30 3.048 17.824 13.862 1.00 1.00 N ATOM 406 CA GLY A 30 3.896 17.955 15.036 1.00 1.00 C ATOM 407 C GLY A 30 4.452 16.602 15.456 1.00 1.00 C ATOM 408 O GLY A 30 4.937 16.438 16.576 1.00 1.00 O ATOM 0 H GLY A 30 3.555 17.793 12.978 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.717 18.640 14.823 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.324 18.389 15.856 1.00 1.00 H new ATOM 412 N ASN A 31 4.381 15.634 14.548 1.00 1.00 N ATOM 413 CA ASN A 31 4.879 14.291 14.818 1.00 1.00 C ATOM 414 C ASN A 31 6.022 13.964 13.869 1.00 1.00 C ATOM 415 O ASN A 31 6.462 14.820 13.105 1.00 1.00 O ATOM 416 CB ASN A 31 3.753 13.278 14.647 1.00 1.00 C ATOM 417 CG ASN A 31 3.049 13.040 15.976 1.00 1.00 C ATOM 418 OD1 ASN A 31 3.299 13.741 16.957 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.164 12.050 16.009 1.00 1.00 N ATOM 0 H ASN A 31 3.982 15.756 13.617 1.00 1.00 H new ATOM 0 HA ASN A 31 5.245 14.244 15.844 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.038 13.641 13.909 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.155 12.339 14.267 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.660 11.845 16.872 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.989 11.495 15.172 1.00 1.00 H new ATOM 426 N THR A 32 6.502 12.727 13.914 1.00 1.00 N ATOM 427 CA THR A 32 7.591 12.304 13.041 1.00 1.00 C ATOM 428 C THR A 32 7.361 10.879 12.551 1.00 1.00 C ATOM 429 O THR A 32 7.034 9.988 13.335 1.00 1.00 O ATOM 430 CB THR A 32 8.933 12.417 13.773 1.00 1.00 C ATOM 431 OG1 THR A 32 9.967 12.696 12.841 1.00 1.00 O ATOM 432 CG2 THR A 32 9.263 11.141 14.545 1.00 1.00 C ATOM 0 H THR A 32 6.156 12.002 14.543 1.00 1.00 H new ATOM 0 HA THR A 32 7.616 12.962 12.172 1.00 1.00 H new ATOM 0 HB THR A 32 8.854 13.232 14.492 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.617 12.613 11.929 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.221 11.259 15.051 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.484 10.951 15.283 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.319 10.301 13.853 1.00 1.00 H new ATOM 440 N VAL A 33 7.541 10.668 11.251 1.00 1.00 N ATOM 441 CA VAL A 33 7.362 9.352 10.653 1.00 1.00 C ATOM 442 C VAL A 33 8.599 8.987 9.848 1.00 1.00 C ATOM 443 O VAL A 33 9.546 9.766 9.770 1.00 1.00 O ATOM 444 CB VAL A 33 6.132 9.341 9.750 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.507 7.950 9.710 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.108 10.371 10.222 1.00 1.00 C ATOM 0 H VAL A 33 7.812 11.396 10.590 1.00 1.00 H new ATOM 0 HA VAL A 33 7.216 8.619 11.447 1.00 1.00 H new ATOM 0 HB VAL A 33 6.448 9.606 8.741 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.631 7.963 9.061 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.234 7.235 9.324 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.208 7.656 10.716 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.239 10.347 9.565 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.799 10.137 11.241 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.554 11.365 10.198 1.00 1.00 H new ATOM 456 N LYS A 34 8.593 7.805 9.250 1.00 1.00 N ATOM 457 CA LYS A 34 9.729 7.357 8.454 1.00 1.00 C ATOM 458 C LYS A 34 9.368 7.344 6.974 1.00 1.00 C ATOM 459 O LYS A 34 8.353 6.772 6.579 1.00 1.00 O ATOM 460 CB LYS A 34 10.157 5.963 8.897 1.00 1.00 C ATOM 461 CG LYS A 34 11.282 6.037 9.923 1.00 1.00 C ATOM 462 CD LYS A 34 11.503 4.687 10.599 1.00 1.00 C ATOM 463 CE LYS A 34 12.653 3.924 9.949 1.00 1.00 C ATOM 464 NZ LYS A 34 12.737 2.530 10.471 1.00 1.00 N ATOM 0 H LYS A 34 7.820 7.141 9.299 1.00 1.00 H new ATOM 0 HA LYS A 34 10.557 8.050 8.606 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.304 5.436 9.325 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.486 5.388 8.032 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.202 6.357 9.435 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.043 6.788 10.675 1.00 1.00 H new ATOM 0 HD2 LYS A 34 11.716 4.838 11.657 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.590 4.094 10.539 1.00 1.00 H new ATOM 0 HE2 LYS A 34 12.514 3.903 8.868 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.592 4.444 10.140 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.651 2.113 10.201 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.654 2.542 11.508 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 11.965 1.962 10.069 1.00 1.00 H new ATOM 478 N ARG A 35 10.206 7.978 6.161 1.00 1.00 N ATOM 479 CA ARG A 35 9.985 8.040 4.722 1.00 1.00 C ATOM 480 C ARG A 35 11.130 7.352 3.989 1.00 1.00 C ATOM 481 O ARG A 35 11.953 6.672 4.603 1.00 1.00 O ATOM 482 CB ARG A 35 9.871 9.495 4.278 1.00 1.00 C ATOM 483 CG ARG A 35 8.707 10.191 4.974 1.00 1.00 C ATOM 484 CD ARG A 35 8.846 11.706 4.896 1.00 1.00 C ATOM 485 NE ARG A 35 7.831 12.344 5.719 1.00 1.00 N ATOM 486 CZ ARG A 35 6.558 12.407 5.340 1.00 1.00 C ATOM 487 NH1 ARG A 35 6.173 11.840 4.204 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.669 13.038 6.095 1.00 1.00 N ATOM 0 H ARG A 35 11.049 8.458 6.477 1.00 1.00 H new ATOM 0 HA ARG A 35 9.056 7.524 4.480 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.799 10.021 4.502 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.732 9.539 3.198 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.768 9.885 4.513 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.665 9.880 6.018 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.839 12.006 5.232 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.746 12.035 3.862 1.00 1.00 H new ATOM 0 HE ARG A 35 8.103 12.755 6.612 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.854 11.355 3.620 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.196 11.889 3.915 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.961 13.476 6.968 1.00 1.00 H new ATOM 0 HH22 ARG A 35 4.693 13.085 5.802 1.00 1.00 H new ATOM 502 N CYS A 36 11.174 7.519 2.672 1.00 1.00 N ATOM 503 CA CYS A 36 12.212 6.902 1.857 1.00 1.00 C ATOM 504 C CYS A 36 13.181 7.953 1.330 1.00 1.00 C ATOM 505 O CYS A 36 12.809 8.811 0.529 1.00 1.00 O ATOM 506 CB CYS A 36 11.578 6.149 0.692 1.00 1.00 C ATOM 507 SG CYS A 36 12.562 4.730 0.185 1.00 1.00 S ATOM 0 H CYS A 36 10.502 8.077 2.146 1.00 1.00 H new ATOM 0 HA CYS A 36 12.769 6.201 2.479 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.581 5.814 0.977 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.457 6.826 -0.154 1.00 1.00 H new ATOM 512 N ASP A 37 14.427 7.872 1.783 1.00 1.00 N ATOM 513 CA ASP A 37 15.464 8.804 1.362 1.00 1.00 C ATOM 514 C ASP A 37 15.304 9.150 -0.112 1.00 1.00 C ATOM 515 O ASP A 37 15.270 8.217 -0.942 1.00 0.00 O ATOM 516 CB ASP A 37 16.835 8.184 1.609 1.00 1.00 C ATOM 517 CG ASP A 37 17.336 8.546 3.002 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.929 7.875 3.973 1.00 1.00 O ATOM 519 OD2 ASP A 37 18.134 9.500 3.118 1.00 1.00 O ATOM 520 OXT ASP A 37 15.211 10.352 -0.435 1.00 0.00 O ATOM 0 H ASP A 37 14.744 7.165 2.446 1.00 1.00 H new ATOM 0 HA ASP A 37 15.372 9.722 1.942 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.775 7.100 1.507 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.542 8.537 0.858 1.00 1.00 H new