USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 7 GLN : amide:sc= 0.473 K(o=1.5,f=-1.5) USER MOD Set 1.2: A 17 THR OG1 : rot -173:sc= 1.06 USER MOD Single : A 13 TYR OH : rot -19:sc= 0.0817 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 24 THR OG1 : rot 159:sc= 1.02 USER MOD Single : A 26 GLN : amide:sc= -1.12 K(o=-1.1,f=-2.6) USER MOD Single : A 29 ASN : amide:sc= 0.00735 K(o=0.0073,f=-0.91) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -144:sc= 0.672 USER MOD Single : A 34 GLN : amide:sc= 0.424 K(o=0.42,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 0.987 0.728 -6.923 1.00 0.00 N ATOM 73 CA GLY A 6 0.112 1.832 -6.525 1.00 0.00 C ATOM 74 C GLY A 6 0.059 1.955 -4.993 1.00 0.00 C ATOM 75 O GLY A 6 0.830 1.305 -4.291 1.00 0.00 O ATOM 0 HA2 GLY A 6 0.474 2.765 -6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.892 1.667 -6.917 1.00 0.00 H new ATOM 79 N GLN A 7 -0.832 2.766 -4.418 1.00 0.00 N ATOM 80 CA GLN A 7 -0.998 2.797 -2.953 1.00 0.00 C ATOM 81 C GLN A 7 -1.608 1.474 -2.394 1.00 0.00 C ATOM 82 O GLN A 7 -2.434 0.841 -3.046 1.00 0.00 O ATOM 83 CB GLN A 7 -1.798 4.052 -2.559 1.00 0.00 C ATOM 84 CG GLN A 7 -1.680 4.373 -1.052 1.00 0.00 C ATOM 85 CD GLN A 7 -2.469 5.603 -0.601 1.00 0.00 C ATOM 86 OE1 GLN A 7 -3.374 6.090 -1.255 1.00 0.00 O ATOM 87 NE2 GLN A 7 -2.156 6.162 0.550 1.00 0.00 N ATOM 0 H GLN A 7 -1.443 3.402 -4.930 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.015 2.863 -2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.442 4.904 -3.139 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.847 3.907 -2.816 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.021 3.509 -0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.628 4.522 -0.807 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.402 5.774 1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.667 6.983 0.874 1.00 0.00 H new ATOM 96 N CYS A 8 -1.168 1.041 -1.206 1.00 0.00 N ATOM 97 CA CYS A 8 -1.743 -0.087 -0.449 1.00 0.00 C ATOM 98 C CYS A 8 -2.713 0.376 0.673 1.00 0.00 C ATOM 99 O CYS A 8 -3.799 -0.169 0.848 1.00 0.00 O ATOM 100 CB CYS A 8 -0.594 -0.944 0.114 1.00 0.00 C ATOM 101 SG CYS A 8 -1.162 -2.420 0.995 1.00 0.00 S ATOM 0 H CYS A 8 -0.379 1.476 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.349 -0.686 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.058 -1.247 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.006 -0.335 0.790 1.00 0.00 H new ATOM 106 N GLY A 9 -2.279 1.364 1.467 1.00 0.00 N ATOM 107 CA GLY A 9 -2.986 1.871 2.656 1.00 0.00 C ATOM 108 C GLY A 9 -2.026 2.522 3.667 1.00 0.00 C ATOM 109 O GLY A 9 -1.592 1.887 4.625 1.00 0.00 O ATOM 0 H GLY A 9 -1.398 1.849 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.736 2.600 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.518 1.051 3.138 1.00 0.00 H new ATOM 113 N GLY A 10 -1.624 3.779 3.431 1.00 0.00 N ATOM 114 CA GLY A 10 -0.678 4.495 4.304 1.00 0.00 C ATOM 115 C GLY A 10 -1.221 4.810 5.714 1.00 0.00 C ATOM 116 O GLY A 10 -2.399 5.123 5.867 1.00 0.00 O ATOM 0 H GLY A 10 -1.943 4.328 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.229 3.898 4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.393 5.430 3.821 1.00 0.00 H new ATOM 120 N ILE A 11 -0.370 4.770 6.751 1.00 0.00 N ATOM 121 CA ILE A 11 -0.726 5.143 8.138 1.00 0.00 C ATOM 122 C ILE A 11 -1.469 6.506 8.172 1.00 0.00 C ATOM 123 O ILE A 11 -0.885 7.533 7.845 1.00 0.00 O ATOM 124 CB ILE A 11 0.539 5.126 9.038 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.191 3.721 9.049 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.216 5.560 10.481 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.473 3.636 9.889 1.00 0.00 C ATOM 0 H ILE A 11 0.601 4.474 6.653 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.419 4.405 8.541 1.00 0.00 H new ATOM 0 HB ILE A 11 1.243 5.842 8.614 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.469 2.999 9.432 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.420 3.430 8.024 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.126 5.535 11.081 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.187 6.573 10.475 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.519 4.879 10.910 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.869 2.621 9.847 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.214 4.332 9.494 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.248 3.895 10.924 1.00 0.00 H new ATOM 139 N GLY A 12 -2.773 6.518 8.479 1.00 0.00 N ATOM 140 CA GLY A 12 -3.654 7.690 8.325 1.00 0.00 C ATOM 141 C GLY A 12 -4.685 7.539 7.187 1.00 0.00 C ATOM 142 O GLY A 12 -5.889 7.632 7.422 1.00 0.00 O ATOM 0 H GLY A 12 -3.257 5.700 8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.182 7.863 9.263 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.042 8.572 8.136 1.00 0.00 H new ATOM 146 N TYR A 13 -4.245 7.235 5.957 1.00 0.00 N ATOM 147 CA TYR A 13 -5.131 6.821 4.850 1.00 0.00 C ATOM 148 C TYR A 13 -5.591 5.349 5.034 1.00 0.00 C ATOM 149 O TYR A 13 -5.391 4.477 4.188 1.00 0.00 O ATOM 150 CB TYR A 13 -4.461 7.121 3.488 1.00 0.00 C ATOM 151 CG TYR A 13 -5.386 7.302 2.274 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.562 6.526 2.110 1.00 0.00 C ATOM 153 CD2 TYR A 13 -5.040 8.238 1.269 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.329 6.629 0.928 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.819 8.349 0.098 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.943 7.524 -0.086 1.00 0.00 C ATOM 157 OH TYR A 13 -7.657 7.575 -1.240 1.00 0.00 O ATOM 0 H TYR A 13 -3.259 7.269 5.697 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.048 7.410 4.865 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.866 8.028 3.597 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.768 6.309 3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.873 5.852 2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.175 8.871 1.400 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.212 6.020 0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.551 9.070 -0.660 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.186 6.755 -1.334 1.00 0.00 H new ATOM 167 N SER A 14 -6.259 5.083 6.158 1.00 0.00 N ATOM 168 CA SER A 14 -6.794 3.776 6.557 1.00 0.00 C ATOM 169 C SER A 14 -8.180 3.524 5.926 1.00 0.00 C ATOM 170 O SER A 14 -9.177 3.387 6.628 1.00 0.00 O ATOM 171 CB SER A 14 -6.820 3.711 8.098 1.00 0.00 C ATOM 172 OG SER A 14 -5.509 3.882 8.625 1.00 0.00 O ATOM 0 H SER A 14 -6.452 5.807 6.850 1.00 0.00 H new ATOM 0 HA SER A 14 -6.152 2.977 6.186 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.480 4.485 8.490 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.226 2.752 8.421 1.00 0.00 H new ATOM 0 HG SER A 14 -5.542 3.840 9.604 1.00 0.00 H new ATOM 178 N GLY A 15 -8.248 3.503 4.588 1.00 0.00 N ATOM 179 CA GLY A 15 -9.512 3.474 3.835 1.00 0.00 C ATOM 180 C GLY A 15 -9.390 3.146 2.328 1.00 0.00 C ATOM 181 O GLY A 15 -8.400 2.552 1.903 1.00 0.00 O ATOM 0 H GLY A 15 -7.421 3.506 3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.171 2.738 4.296 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.997 4.445 3.938 1.00 0.00 H new ATOM 185 N PRO A 16 -10.404 3.506 1.512 1.00 0.00 N ATOM 186 CA PRO A 16 -10.464 3.212 0.074 1.00 0.00 C ATOM 187 C PRO A 16 -9.254 3.695 -0.760 1.00 0.00 C ATOM 188 O PRO A 16 -9.259 4.780 -1.338 1.00 0.00 O ATOM 189 CB PRO A 16 -11.806 3.789 -0.404 1.00 0.00 C ATOM 190 CG PRO A 16 -12.674 3.700 0.851 1.00 0.00 C ATOM 191 CD PRO A 16 -11.680 4.059 1.955 1.00 0.00 C ATOM 0 HA PRO A 16 -10.403 2.135 -0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.704 4.816 -0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.225 3.212 -1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.513 4.395 0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.092 2.703 0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.616 5.138 2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.983 3.634 2.912 1.00 0.00 H new ATOM 199 N THR A 17 -8.223 2.852 -0.834 1.00 0.00 N ATOM 200 CA THR A 17 -7.062 2.951 -1.741 1.00 0.00 C ATOM 201 C THR A 17 -6.335 1.593 -1.881 1.00 0.00 C ATOM 202 O THR A 17 -5.136 1.452 -1.659 1.00 0.00 O ATOM 203 CB THR A 17 -6.142 4.104 -1.312 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.194 4.318 -2.326 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.443 3.908 0.042 1.00 0.00 C ATOM 0 H THR A 17 -8.166 2.032 -0.230 1.00 0.00 H new ATOM 0 HA THR A 17 -7.415 3.194 -2.743 1.00 0.00 H new ATOM 0 HB THR A 17 -6.780 4.976 -1.168 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.530 4.970 -2.020 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.817 4.774 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.192 3.799 0.826 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.823 3.012 0.005 1.00 0.00 H new ATOM 213 N VAL A 18 -7.118 0.551 -2.194 1.00 0.00 N ATOM 214 CA VAL A 18 -6.737 -0.871 -2.110 1.00 0.00 C ATOM 215 C VAL A 18 -6.396 -1.515 -3.475 1.00 0.00 C ATOM 216 O VAL A 18 -7.180 -1.461 -4.423 1.00 0.00 O ATOM 217 CB VAL A 18 -7.832 -1.655 -1.346 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.179 -1.720 -2.088 1.00 0.00 C ATOM 219 CG2 VAL A 18 -7.370 -3.079 -0.998 1.00 0.00 C ATOM 0 H VAL A 18 -8.074 0.678 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.803 -0.923 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.994 -1.089 -0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.896 -2.285 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.556 -0.710 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.041 -2.212 -3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.165 -3.599 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.136 -3.620 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.481 -3.030 -0.369 1.00 0.00 H new ATOM 229 N CYS A 19 -5.223 -2.148 -3.568 1.00 0.00 N ATOM 230 CA CYS A 19 -4.729 -2.870 -4.748 1.00 0.00 C ATOM 231 C CYS A 19 -5.269 -4.318 -4.919 1.00 0.00 C ATOM 232 O CYS A 19 -6.112 -4.803 -4.164 1.00 0.00 O ATOM 233 CB CYS A 19 -3.196 -2.843 -4.685 1.00 0.00 C ATOM 234 SG CYS A 19 -2.497 -3.795 -3.321 1.00 0.00 S ATOM 0 H CYS A 19 -4.563 -2.173 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.109 -2.361 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.798 -3.228 -5.624 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.865 -1.808 -4.599 1.00 0.00 H new ATOM 239 N ALA A 20 -4.762 -5.031 -5.933 1.00 0.00 N ATOM 240 CA ALA A 20 -5.098 -6.427 -6.239 1.00 0.00 C ATOM 241 C ALA A 20 -4.548 -7.477 -5.234 1.00 0.00 C ATOM 242 O ALA A 20 -3.521 -7.290 -4.585 1.00 0.00 O ATOM 243 CB ALA A 20 -4.622 -6.717 -7.670 1.00 0.00 C ATOM 0 H ALA A 20 -4.083 -4.638 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.179 -6.532 -6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.857 -7.749 -7.930 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.126 -6.044 -8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.545 -6.563 -7.733 1.00 0.00 H new ATOM 249 N SER A 21 -5.241 -8.620 -5.123 1.00 0.00 N ATOM 250 CA SER A 21 -4.875 -9.740 -4.233 1.00 0.00 C ATOM 251 C SER A 21 -3.508 -10.396 -4.566 1.00 0.00 C ATOM 252 O SER A 21 -3.310 -10.929 -5.661 1.00 0.00 O ATOM 253 CB SER A 21 -6.004 -10.781 -4.228 1.00 0.00 C ATOM 254 OG SER A 21 -5.655 -11.865 -3.383 1.00 0.00 O ATOM 0 H SER A 21 -6.090 -8.799 -5.659 1.00 0.00 H new ATOM 0 HA SER A 21 -4.749 -9.321 -3.235 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.931 -10.323 -3.883 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.183 -11.141 -5.241 1.00 0.00 H new ATOM 0 HG SER A 21 -6.379 -12.525 -3.382 1.00 0.00 H new ATOM 260 N GLY A 22 -2.575 -10.355 -3.609 1.00 0.00 N ATOM 261 CA GLY A 22 -1.158 -10.731 -3.734 1.00 0.00 C ATOM 262 C GLY A 22 -0.373 -10.263 -2.492 1.00 0.00 C ATOM 263 O GLY A 22 0.288 -11.052 -1.821 1.00 0.00 O ATOM 0 H GLY A 22 -2.801 -10.039 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.069 -11.812 -3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.733 -10.283 -4.632 1.00 0.00 H new ATOM 267 N THR A 23 -0.569 -8.990 -2.125 1.00 0.00 N ATOM 268 CA THR A 23 -0.624 -8.534 -0.717 1.00 0.00 C ATOM 269 C THR A 23 0.747 -8.152 -0.107 1.00 0.00 C ATOM 270 O THR A 23 0.985 -8.301 1.089 1.00 0.00 O ATOM 271 CB THR A 23 -1.446 -9.514 0.168 1.00 0.00 C ATOM 272 OG1 THR A 23 -2.585 -9.996 -0.537 1.00 0.00 O ATOM 273 CG2 THR A 23 -2.012 -8.853 1.431 1.00 0.00 C ATOM 0 H THR A 23 -0.696 -8.235 -2.799 1.00 0.00 H new ATOM 0 HA THR A 23 -1.164 -7.587 -0.734 1.00 0.00 H new ATOM 0 HB THR A 23 -0.744 -10.305 0.432 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.088 -10.612 0.036 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.575 -9.589 2.006 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.193 -8.468 2.038 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.671 -8.032 1.148 1.00 0.00 H new ATOM 281 N THR A 24 1.639 -7.595 -0.929 1.00 0.00 N ATOM 282 CA THR A 24 2.972 -7.059 -0.585 1.00 0.00 C ATOM 283 C THR A 24 2.933 -5.521 -0.408 1.00 0.00 C ATOM 284 O THR A 24 3.019 -4.735 -1.348 1.00 0.00 O ATOM 285 CB THR A 24 4.000 -7.500 -1.644 1.00 0.00 C ATOM 286 OG1 THR A 24 3.434 -7.422 -2.933 1.00 0.00 O ATOM 287 CG2 THR A 24 4.415 -8.960 -1.436 1.00 0.00 C ATOM 0 H THR A 24 1.442 -7.496 -1.925 1.00 0.00 H new ATOM 0 HA THR A 24 3.282 -7.469 0.376 1.00 0.00 H new ATOM 0 HB THR A 24 4.862 -6.840 -1.546 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.149 -7.374 -3.602 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.141 -9.244 -2.198 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.862 -9.074 -0.448 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.538 -9.602 -1.514 1.00 0.00 H new ATOM 295 N CYS A 25 2.738 -5.093 0.844 1.00 0.00 N ATOM 296 CA CYS A 25 2.342 -3.738 1.257 1.00 0.00 C ATOM 297 C CYS A 25 3.566 -2.904 1.744 1.00 0.00 C ATOM 298 O CYS A 25 3.802 -2.769 2.944 1.00 0.00 O ATOM 299 CB CYS A 25 1.249 -3.964 2.325 1.00 0.00 C ATOM 300 SG CYS A 25 0.106 -2.631 2.726 1.00 0.00 S ATOM 0 H CYS A 25 2.858 -5.716 1.643 1.00 0.00 H new ATOM 0 HA CYS A 25 1.949 -3.135 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.653 -4.819 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.751 -4.252 3.249 1.00 0.00 H new ATOM 305 N GLN A 26 4.391 -2.408 0.812 1.00 0.00 N ATOM 306 CA GLN A 26 5.781 -1.953 1.025 1.00 0.00 C ATOM 307 C GLN A 26 5.935 -0.444 1.377 1.00 0.00 C ATOM 308 O GLN A 26 5.296 0.427 0.794 1.00 0.00 O ATOM 309 CB GLN A 26 6.657 -2.456 -0.161 1.00 0.00 C ATOM 310 CG GLN A 26 7.522 -1.426 -0.925 1.00 0.00 C ATOM 311 CD GLN A 26 8.616 -0.745 -0.108 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.799 0.457 -0.149 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.377 -1.477 0.681 1.00 0.00 N ATOM 0 H GLN A 26 4.098 -2.306 -0.160 1.00 0.00 H new ATOM 0 HA GLN A 26 6.157 -2.409 1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.323 -3.229 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.995 -2.934 -0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.987 -1.928 -1.774 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.865 -0.657 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.239 -2.486 0.729 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.104 -1.034 1.243 1.00 0.00 H new ATOM 322 N VAL A 27 6.795 -0.124 2.353 1.00 0.00 N ATOM 323 CA VAL A 27 6.943 1.202 2.986 1.00 0.00 C ATOM 324 C VAL A 27 8.086 2.074 2.405 1.00 0.00 C ATOM 325 O VAL A 27 9.257 1.841 2.692 1.00 0.00 O ATOM 326 CB VAL A 27 7.060 1.011 4.521 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.201 0.079 4.981 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.170 2.352 5.261 1.00 0.00 C ATOM 0 H VAL A 27 7.439 -0.812 2.744 1.00 0.00 H new ATOM 0 HA VAL A 27 6.048 1.778 2.752 1.00 0.00 H new ATOM 0 HB VAL A 27 6.127 0.513 4.787 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.199 0.011 6.069 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.054 -0.914 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.157 0.481 4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.250 2.171 6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.055 2.886 4.916 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.283 2.952 5.060 1.00 0.00 H new ATOM 338 N LEU A 28 7.751 3.143 1.666 1.00 0.00 N ATOM 339 CA LEU A 28 8.717 4.178 1.244 1.00 0.00 C ATOM 340 C LEU A 28 9.141 5.050 2.456 1.00 0.00 C ATOM 341 O LEU A 28 10.283 5.035 2.910 1.00 0.00 O ATOM 342 CB LEU A 28 8.117 5.066 0.126 1.00 0.00 C ATOM 343 CG LEU A 28 8.007 4.412 -1.263 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.975 3.278 -1.298 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.616 5.481 -2.294 1.00 0.00 C ATOM 0 H LEU A 28 6.800 3.318 1.341 1.00 0.00 H new ATOM 0 HA LEU A 28 9.601 3.678 0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.122 5.385 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.726 5.965 0.036 1.00 0.00 H new ATOM 0 HG LEU A 28 8.979 3.979 -1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.937 2.851 -2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.260 2.505 -0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.993 3.671 -1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.537 5.024 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.656 5.918 -2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.377 6.261 -2.316 1.00 0.00 H new ATOM 357 N ASN A 29 8.174 5.790 3.011 1.00 0.00 N ATOM 358 CA ASN A 29 8.188 6.384 4.354 1.00 0.00 C ATOM 359 C ASN A 29 7.011 5.826 5.194 1.00 0.00 C ATOM 360 O ASN A 29 5.972 5.515 4.618 1.00 0.00 O ATOM 361 CB ASN A 29 8.148 7.921 4.236 1.00 0.00 C ATOM 362 CG ASN A 29 6.898 8.441 3.525 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.703 8.247 2.338 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.012 9.126 4.226 1.00 0.00 N ATOM 0 H ASN A 29 7.313 6.002 2.508 1.00 0.00 H new ATOM 0 HA ASN A 29 9.108 6.115 4.874 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.197 8.356 5.234 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.032 8.260 3.696 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.173 9.488 3.773 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.167 9.293 5.220 1.00 0.00 H new ATOM 371 N PRO A 30 7.113 5.737 6.535 1.00 0.00 N ATOM 372 CA PRO A 30 6.028 5.302 7.430 1.00 0.00 C ATOM 373 C PRO A 30 4.587 5.707 7.020 1.00 0.00 C ATOM 374 O PRO A 30 3.680 4.879 7.000 1.00 0.00 O ATOM 375 CB PRO A 30 6.436 5.840 8.807 1.00 0.00 C ATOM 376 CG PRO A 30 7.962 5.716 8.766 1.00 0.00 C ATOM 377 CD PRO A 30 8.312 6.041 7.313 1.00 0.00 C ATOM 0 HA PRO A 30 5.939 4.216 7.399 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.115 6.872 8.952 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.002 5.254 9.617 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.439 6.410 9.458 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.290 4.714 9.043 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.593 7.088 7.204 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.160 5.446 6.973 1.00 0.00 H new ATOM 385 N TYR A 31 4.374 6.977 6.657 1.00 0.00 N ATOM 386 CA TYR A 31 3.073 7.525 6.223 1.00 0.00 C ATOM 387 C TYR A 31 2.724 7.330 4.712 1.00 0.00 C ATOM 388 O TYR A 31 1.773 7.932 4.216 1.00 0.00 O ATOM 389 CB TYR A 31 2.988 8.990 6.704 1.00 0.00 C ATOM 390 CG TYR A 31 3.100 9.155 8.221 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.978 8.884 9.036 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.335 9.476 8.833 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.095 8.881 10.442 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.442 9.503 10.243 1.00 0.00 C ATOM 395 CZ TYR A 31 3.326 9.196 11.042 1.00 0.00 C ATOM 396 OH TYR A 31 3.431 9.205 12.396 1.00 0.00 O ATOM 0 H TYR A 31 5.118 7.675 6.655 1.00 0.00 H new ATOM 0 HA TYR A 31 2.287 6.935 6.694 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.782 9.565 6.227 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.042 9.416 6.371 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.022 8.677 8.578 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.197 9.701 8.222 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.240 8.637 11.056 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.383 9.760 10.707 1.00 0.00 H new ATOM 0 HH TYR A 31 4.347 9.441 12.651 1.00 0.00 H new ATOM 406 N TYR A 32 3.434 6.455 3.985 1.00 0.00 N ATOM 407 CA TYR A 32 3.135 6.009 2.612 1.00 0.00 C ATOM 408 C TYR A 32 3.456 4.502 2.410 1.00 0.00 C ATOM 409 O TYR A 32 4.605 4.120 2.181 1.00 0.00 O ATOM 410 CB TYR A 32 3.849 6.900 1.569 1.00 0.00 C ATOM 411 CG TYR A 32 3.271 6.844 0.150 1.00 0.00 C ATOM 412 CD1 TYR A 32 3.122 5.610 -0.530 1.00 0.00 C ATOM 413 CD2 TYR A 32 2.837 8.033 -0.484 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.431 5.554 -1.761 1.00 0.00 C ATOM 415 CE2 TYR A 32 2.203 7.976 -1.744 1.00 0.00 C ATOM 416 CZ TYR A 32 1.985 6.739 -2.371 1.00 0.00 C ATOM 417 OH TYR A 32 1.345 6.684 -3.567 1.00 0.00 O ATOM 0 H TYR A 32 4.276 6.015 4.356 1.00 0.00 H new ATOM 0 HA TYR A 32 2.062 6.121 2.456 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.817 7.933 1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.899 6.611 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.538 4.708 -0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.991 8.987 -0.002 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.246 4.601 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.884 8.888 -2.228 1.00 0.00 H new ATOM 0 HH TYR A 32 1.102 7.590 -3.850 1.00 0.00 H new ATOM 427 N SER A 33 2.416 3.657 2.439 1.00 0.00 N ATOM 428 CA SER A 33 2.478 2.226 2.079 1.00 0.00 C ATOM 429 C SER A 33 1.983 1.948 0.638 1.00 0.00 C ATOM 430 O SER A 33 0.888 2.380 0.259 1.00 0.00 O ATOM 431 CB SER A 33 1.686 1.404 3.098 1.00 0.00 C ATOM 432 OG SER A 33 1.793 0.044 2.731 1.00 0.00 O ATOM 0 H SER A 33 1.482 3.954 2.720 1.00 0.00 H new ATOM 0 HA SER A 33 3.525 1.925 2.104 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.078 1.561 4.103 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.641 1.715 3.111 1.00 0.00 H new ATOM 0 HG SER A 33 0.949 -0.414 2.924 1.00 0.00 H new ATOM 438 N GLN A 34 2.801 1.258 -0.162 1.00 0.00 N ATOM 439 CA GLN A 34 2.718 1.082 -1.619 1.00 0.00 C ATOM 440 C GLN A 34 2.783 -0.418 -2.035 1.00 0.00 C ATOM 441 O GLN A 34 3.592 -1.183 -1.521 1.00 0.00 O ATOM 442 CB GLN A 34 3.864 1.913 -2.235 1.00 0.00 C ATOM 443 CG GLN A 34 3.646 2.268 -3.717 1.00 0.00 C ATOM 444 CD GLN A 34 4.747 3.154 -4.298 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.652 2.711 -4.981 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.691 4.452 -4.070 1.00 0.00 N ATOM 0 H GLN A 34 3.607 0.766 0.223 1.00 0.00 H new ATOM 0 HA GLN A 34 1.755 1.431 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.980 2.834 -1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.797 1.357 -2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.586 1.348 -4.298 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.687 2.776 -3.824 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.938 4.838 -3.500 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.400 5.070 -4.464 1.00 0.00 H new ATOM 455 N CYS A 35 1.898 -0.857 -2.933 1.00 0.00 N ATOM 456 CA CYS A 35 1.669 -2.264 -3.295 1.00 0.00 C ATOM 457 C CYS A 35 2.699 -2.822 -4.319 1.00 0.00 C ATOM 458 O CYS A 35 2.459 -2.760 -5.525 1.00 0.00 O ATOM 459 CB CYS A 35 0.211 -2.362 -3.770 1.00 0.00 C ATOM 460 SG CYS A 35 -0.453 -4.034 -3.903 1.00 0.00 S ATOM 0 H CYS A 35 1.295 -0.218 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 35 1.827 -2.906 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.416 -1.795 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.132 -1.880 -4.744 1.00 0.00 H new ATOM 465 N LEU A 36 3.851 -3.300 -3.831 1.00 0.00 N ATOM 466 CA LEU A 36 4.974 -3.867 -4.604 1.00 0.00 C ATOM 467 C LEU A 36 5.358 -5.283 -4.101 1.00 0.00 C ATOM 468 O LEU A 36 4.982 -6.276 -4.767 1.00 0.00 O ATOM 469 CB LEU A 36 6.202 -2.928 -4.537 1.00 0.00 C ATOM 470 CG LEU A 36 6.210 -1.746 -5.528 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.290 -0.597 -5.097 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.635 -1.181 -5.658 1.00 0.00 C ATOM 473 OXT LEU A 36 6.015 -5.377 -3.037 1.00 0.00 O ATOM 0 H LEU A 36 4.039 -3.304 -2.829 1.00 0.00 H new ATOM 0 HA LEU A 36 4.648 -3.958 -5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.272 -2.528 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.099 -3.524 -4.707 1.00 0.00 H new ATOM 0 HG LEU A 36 5.847 -2.142 -6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.339 0.204 -5.834 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.265 -0.960 -5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.612 -0.218 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.633 -0.347 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.980 -0.835 -4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.304 -1.961 -6.023 1.00 0.00 H new