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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.0362 K(o=-0.036,f=-2.7!) USER MOD Single : A 7 GLN : amide:sc= -0.0622 X(o=-0.062,f=-0.08) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -56:sc= 0.371 USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.0448 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0549 USER MOD Single : A 23 THR OG1 : rot -101:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.982 K(o=-0.98,f=-1.9) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -109:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 0.931 1.774 -6.884 1.00 0.00 N ATOM 73 CA GLY A 6 -0.213 2.492 -6.304 1.00 0.00 C ATOM 74 C GLY A 6 -0.435 2.183 -4.806 1.00 0.00 C ATOM 75 O GLY A 6 0.098 1.214 -4.271 1.00 0.00 O ATOM 0 HA2 GLY A 6 -0.060 3.564 -6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.115 2.232 -6.859 1.00 0.00 H new ATOM 79 N GLN A 7 -1.182 3.023 -4.083 1.00 0.00 N ATOM 80 CA GLN A 7 -1.317 2.926 -2.617 1.00 0.00 C ATOM 81 C GLN A 7 -2.081 1.670 -2.106 1.00 0.00 C ATOM 82 O GLN A 7 -3.176 1.380 -2.577 1.00 0.00 O ATOM 83 CB GLN A 7 -1.964 4.221 -2.096 1.00 0.00 C ATOM 84 CG GLN A 7 -1.915 4.291 -0.557 1.00 0.00 C ATOM 85 CD GLN A 7 -2.554 5.556 -0.002 1.00 0.00 C ATOM 86 OE1 GLN A 7 -1.889 6.509 0.359 1.00 0.00 O ATOM 87 NE2 GLN A 7 -3.868 5.593 0.100 1.00 0.00 N ATOM 0 H GLN A 7 -1.712 3.792 -4.493 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.311 2.803 -2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.448 5.083 -2.518 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.000 4.273 -2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.424 3.421 -0.142 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.877 4.240 -0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.426 4.794 -0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.327 6.420 0.481 1.00 0.00 H new ATOM 96 N CYS A 8 -1.546 0.990 -1.082 1.00 0.00 N ATOM 97 CA CYS A 8 -2.255 -0.022 -0.265 1.00 0.00 C ATOM 98 C CYS A 8 -2.696 0.516 1.118 1.00 0.00 C ATOM 99 O CYS A 8 -3.745 0.151 1.647 1.00 0.00 O ATOM 100 CB CYS A 8 -1.369 -1.265 -0.096 1.00 0.00 C ATOM 101 SG CYS A 8 0.232 -0.966 0.684 1.00 0.00 S ATOM 0 H CYS A 8 -0.580 1.128 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.168 -0.284 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.912 -2.001 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.200 -1.708 -1.078 1.00 0.00 H new ATOM 106 N GLY A 9 -1.872 1.380 1.720 1.00 0.00 N ATOM 107 CA GLY A 9 -2.129 1.973 3.032 1.00 0.00 C ATOM 108 C GLY A 9 -1.193 3.146 3.342 1.00 0.00 C ATOM 109 O GLY A 9 -0.102 2.958 3.874 1.00 0.00 O ATOM 0 H GLY A 9 -0.995 1.690 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.163 2.316 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.015 1.209 3.801 1.00 0.00 H new ATOM 113 N GLY A 10 -1.614 4.377 3.036 1.00 0.00 N ATOM 114 CA GLY A 10 -0.958 5.571 3.574 1.00 0.00 C ATOM 115 C GLY A 10 -1.451 5.848 5.007 1.00 0.00 C ATOM 116 O GLY A 10 -2.618 6.194 5.176 1.00 0.00 O ATOM 0 H GLY A 10 -2.404 4.572 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.123 5.432 3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.169 6.430 2.936 1.00 0.00 H new ATOM 120 N ILE A 11 -0.642 5.594 6.046 1.00 0.00 N ATOM 121 CA ILE A 11 -1.098 5.627 7.455 1.00 0.00 C ATOM 122 C ILE A 11 -1.804 6.964 7.814 1.00 0.00 C ATOM 123 O ILE A 11 -1.191 8.025 7.805 1.00 0.00 O ATOM 124 CB ILE A 11 0.042 5.244 8.435 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.580 3.826 8.119 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.461 5.289 9.892 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.785 3.409 8.975 1.00 0.00 C ATOM 0 H ILE A 11 0.345 5.360 5.940 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.863 4.859 7.570 1.00 0.00 H new ATOM 0 HB ILE A 11 0.849 5.967 8.312 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.223 3.103 8.264 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.862 3.782 7.067 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.352 5.018 10.566 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.806 6.296 10.127 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.284 4.585 10.015 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.102 2.405 8.693 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.606 4.107 8.812 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.504 3.418 10.028 1.00 0.00 H new ATOM 139 N GLY A 12 -3.120 6.921 8.060 1.00 0.00 N ATOM 140 CA GLY A 12 -4.025 8.078 7.913 1.00 0.00 C ATOM 141 C GLY A 12 -4.805 8.066 6.577 1.00 0.00 C ATOM 142 O GLY A 12 -4.973 9.088 5.914 1.00 0.00 O ATOM 0 H GLY A 12 -3.596 6.074 8.371 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.733 8.086 8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.444 8.998 7.981 1.00 0.00 H new ATOM 146 N TYR A 13 -5.286 6.883 6.179 1.00 0.00 N ATOM 147 CA TYR A 13 -5.835 6.579 4.849 1.00 0.00 C ATOM 148 C TYR A 13 -7.258 7.143 4.605 1.00 0.00 C ATOM 149 O TYR A 13 -8.166 6.955 5.413 1.00 0.00 O ATOM 150 CB TYR A 13 -5.748 5.055 4.553 1.00 0.00 C ATOM 151 CG TYR A 13 -5.587 4.113 5.745 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.668 3.885 6.629 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.320 3.557 6.037 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.482 3.088 7.782 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.138 2.774 7.195 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.217 2.536 8.060 1.00 0.00 C ATOM 157 OH TYR A 13 -5.040 1.780 9.173 1.00 0.00 O ATOM 0 H TYR A 13 -5.305 6.075 6.801 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.206 7.106 4.132 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.650 4.765 4.015 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.908 4.891 3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.635 4.320 6.423 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.489 3.733 5.370 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.310 2.903 8.450 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.167 2.357 7.417 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.110 1.475 9.216 1.00 0.00 H new ATOM 167 N SER A 14 -7.479 7.779 3.443 1.00 0.00 N ATOM 168 CA SER A 14 -8.797 8.254 2.975 1.00 0.00 C ATOM 169 C SER A 14 -9.753 7.105 2.561 1.00 0.00 C ATOM 170 O SER A 14 -10.205 7.042 1.418 1.00 0.00 O ATOM 171 CB SER A 14 -8.585 9.263 1.831 1.00 0.00 C ATOM 172 OG SER A 14 -9.829 9.756 1.360 1.00 0.00 O ATOM 0 H SER A 14 -6.728 7.984 2.784 1.00 0.00 H new ATOM 0 HA SER A 14 -9.296 8.745 3.811 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.968 10.091 2.180 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.045 8.785 1.014 1.00 0.00 H new ATOM 0 HG SER A 14 -10.398 9.005 1.092 1.00 0.00 H new ATOM 178 N GLY A 15 -10.057 6.191 3.490 1.00 0.00 N ATOM 179 CA GLY A 15 -10.919 5.015 3.299 1.00 0.00 C ATOM 180 C GLY A 15 -10.203 3.651 3.475 1.00 0.00 C ATOM 181 O GLY A 15 -9.280 3.539 4.286 1.00 0.00 O ATOM 0 H GLY A 15 -9.692 6.253 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.747 5.069 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.351 5.057 2.299 1.00 0.00 H new ATOM 185 N PRO A 16 -10.645 2.592 2.763 1.00 0.00 N ATOM 186 CA PRO A 16 -10.111 1.231 2.894 1.00 0.00 C ATOM 187 C PRO A 16 -8.580 1.100 2.738 1.00 0.00 C ATOM 188 O PRO A 16 -7.987 1.678 1.832 1.00 0.00 O ATOM 189 CB PRO A 16 -10.855 0.407 1.834 1.00 0.00 C ATOM 190 CG PRO A 16 -12.200 1.124 1.731 1.00 0.00 C ATOM 191 CD PRO A 16 -11.797 2.590 1.867 1.00 0.00 C ATOM 0 HA PRO A 16 -10.276 0.878 3.912 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.326 0.401 0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.973 -0.633 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.696 0.925 0.781 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.887 0.816 2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.542 3.019 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.613 3.186 2.275 1.00 0.00 H new ATOM 199 N THR A 17 -7.950 0.287 3.593 1.00 0.00 N ATOM 200 CA THR A 17 -6.513 -0.058 3.536 1.00 0.00 C ATOM 201 C THR A 17 -6.288 -1.479 2.974 1.00 0.00 C ATOM 202 O THR A 17 -5.970 -2.420 3.697 1.00 0.00 O ATOM 203 CB THR A 17 -5.850 0.187 4.911 1.00 0.00 C ATOM 204 OG1 THR A 17 -4.443 0.051 4.830 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.364 -0.687 6.067 1.00 0.00 C ATOM 0 H THR A 17 -8.434 -0.166 4.368 1.00 0.00 H new ATOM 0 HA THR A 17 -6.015 0.605 2.828 1.00 0.00 H new ATOM 0 HB THR A 17 -6.137 1.210 5.153 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.164 0.088 3.891 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.830 -0.431 6.982 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.431 -0.513 6.208 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.196 -1.738 5.831 1.00 0.00 H new ATOM 213 N VAL A 18 -6.526 -1.665 1.668 1.00 0.00 N ATOM 214 CA VAL A 18 -6.615 -2.991 1.026 1.00 0.00 C ATOM 215 C VAL A 18 -6.166 -3.004 -0.455 1.00 0.00 C ATOM 216 O VAL A 18 -6.412 -2.061 -1.202 1.00 0.00 O ATOM 217 CB VAL A 18 -8.047 -3.549 1.214 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.105 -2.757 0.427 1.00 0.00 C ATOM 219 CG2 VAL A 18 -8.143 -5.042 0.860 1.00 0.00 C ATOM 0 H VAL A 18 -6.664 -0.892 1.017 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.902 -3.648 1.523 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.262 -3.431 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.089 -3.195 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.106 -1.720 0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.871 -2.795 -0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.167 -5.386 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.858 -5.188 -0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.472 -5.612 1.503 1.00 0.00 H new ATOM 229 N CYS A 19 -5.517 -4.095 -0.885 1.00 0.00 N ATOM 230 CA CYS A 19 -5.087 -4.375 -2.266 1.00 0.00 C ATOM 231 C CYS A 19 -5.331 -5.868 -2.643 1.00 0.00 C ATOM 232 O CYS A 19 -5.720 -6.673 -1.798 1.00 0.00 O ATOM 233 CB CYS A 19 -3.614 -3.940 -2.418 1.00 0.00 C ATOM 234 SG CYS A 19 -3.022 -3.760 -4.124 1.00 0.00 S ATOM 0 H CYS A 19 -5.263 -4.848 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.686 -3.800 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.480 -2.988 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.984 -4.669 -1.909 1.00 0.00 H new ATOM 239 N ALA A 20 -5.128 -6.257 -3.908 1.00 0.00 N ATOM 240 CA ALA A 20 -5.261 -7.646 -4.377 1.00 0.00 C ATOM 241 C ALA A 20 -4.205 -8.627 -3.800 1.00 0.00 C ATOM 242 O ALA A 20 -3.070 -8.253 -3.513 1.00 0.00 O ATOM 243 CB ALA A 20 -5.216 -7.639 -5.914 1.00 0.00 C ATOM 0 H ALA A 20 -4.862 -5.607 -4.648 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.215 -8.023 -4.008 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.313 -8.659 -6.285 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.036 -7.033 -6.299 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.267 -7.220 -6.248 1.00 0.00 H new ATOM 249 N SER A 21 -4.563 -9.915 -3.678 1.00 0.00 N ATOM 250 CA SER A 21 -3.631 -10.987 -3.273 1.00 0.00 C ATOM 251 C SER A 21 -2.503 -11.275 -4.302 1.00 0.00 C ATOM 252 O SER A 21 -2.539 -10.805 -5.441 1.00 0.00 O ATOM 253 CB SER A 21 -4.412 -12.264 -2.927 1.00 0.00 C ATOM 254 OG SER A 21 -3.519 -13.250 -2.425 1.00 0.00 O ATOM 0 H SER A 21 -5.511 -10.247 -3.858 1.00 0.00 H new ATOM 0 HA SER A 21 -3.115 -10.624 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.179 -12.043 -2.185 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.924 -12.640 -3.813 1.00 0.00 H new ATOM 0 HG SER A 21 -4.020 -14.063 -2.204 1.00 0.00 H new ATOM 260 N GLY A 22 -1.497 -12.056 -3.896 1.00 0.00 N ATOM 261 CA GLY A 22 -0.185 -12.191 -4.556 1.00 0.00 C ATOM 262 C GLY A 22 0.885 -11.264 -3.937 1.00 0.00 C ATOM 263 O GLY A 22 1.978 -11.700 -3.589 1.00 0.00 O ATOM 0 H GLY A 22 -1.573 -12.639 -3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.150 -13.226 -4.484 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.290 -11.963 -5.617 1.00 0.00 H new ATOM 267 N THR A 23 0.525 -9.985 -3.798 1.00 0.00 N ATOM 268 CA THR A 23 1.332 -8.851 -3.306 1.00 0.00 C ATOM 269 C THR A 23 1.225 -8.635 -1.772 1.00 0.00 C ATOM 270 O THR A 23 0.205 -8.972 -1.169 1.00 0.00 O ATOM 271 CB THR A 23 0.814 -7.582 -4.022 1.00 0.00 C ATOM 272 OG1 THR A 23 0.951 -7.682 -5.432 1.00 0.00 O ATOM 273 CG2 THR A 23 1.528 -6.312 -3.563 1.00 0.00 C ATOM 0 H THR A 23 -0.418 -9.685 -4.046 1.00 0.00 H new ATOM 0 HA THR A 23 2.380 -9.062 -3.517 1.00 0.00 H new ATOM 0 HB THR A 23 -0.240 -7.512 -3.753 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.739 -7.176 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.124 -5.453 -4.099 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.376 -6.176 -2.492 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.595 -6.399 -3.770 1.00 0.00 H new ATOM 281 N THR A 24 2.227 -8.009 -1.132 1.00 0.00 N ATOM 282 CA THR A 24 2.138 -7.434 0.239 1.00 0.00 C ATOM 283 C THR A 24 2.265 -5.889 0.276 1.00 0.00 C ATOM 284 O THR A 24 2.685 -5.248 -0.685 1.00 0.00 O ATOM 285 CB THR A 24 3.139 -8.086 1.215 1.00 0.00 C ATOM 286 OG1 THR A 24 4.465 -7.738 0.888 1.00 0.00 O ATOM 287 CG2 THR A 24 3.028 -9.614 1.245 1.00 0.00 C ATOM 0 H THR A 24 3.146 -7.881 -1.555 1.00 0.00 H new ATOM 0 HA THR A 24 1.129 -7.673 0.576 1.00 0.00 H new ATOM 0 HB THR A 24 2.882 -7.703 2.203 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.080 -8.162 1.522 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.756 -10.018 1.949 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.024 -9.900 1.558 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.225 -10.013 0.250 1.00 0.00 H new ATOM 295 N CYS A 25 1.834 -5.260 1.381 1.00 0.00 N ATOM 296 CA CYS A 25 1.718 -3.796 1.507 1.00 0.00 C ATOM 297 C CYS A 25 3.071 -3.101 1.840 1.00 0.00 C ATOM 298 O CYS A 25 3.416 -2.923 3.011 1.00 0.00 O ATOM 299 CB CYS A 25 0.577 -3.491 2.503 1.00 0.00 C ATOM 300 SG CYS A 25 0.080 -1.760 2.678 1.00 0.00 S ATOM 0 H CYS A 25 1.552 -5.760 2.224 1.00 0.00 H new ATOM 0 HA CYS A 25 1.457 -3.360 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.299 -4.066 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.877 -3.858 3.484 1.00 0.00 H new ATOM 305 N GLN A 26 3.850 -2.736 0.813 1.00 0.00 N ATOM 306 CA GLN A 26 5.280 -2.388 0.880 1.00 0.00 C ATOM 307 C GLN A 26 5.577 -0.881 1.129 1.00 0.00 C ATOM 308 O GLN A 26 5.141 0.002 0.396 1.00 0.00 O ATOM 309 CB GLN A 26 6.005 -3.007 -0.348 1.00 0.00 C ATOM 310 CG GLN A 26 6.838 -2.061 -1.245 1.00 0.00 C ATOM 311 CD GLN A 26 8.074 -1.464 -0.573 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.332 -0.277 -0.637 1.00 0.00 O ATOM 313 NE2 GLN A 26 8.870 -2.250 0.123 1.00 0.00 N ATOM 0 H GLN A 26 3.483 -2.671 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 26 5.699 -2.834 1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.667 -3.794 0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.253 -3.487 -0.974 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.154 -2.609 -2.133 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.197 -1.247 -1.584 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.671 -3.248 0.189 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.685 -1.860 0.596 1.00 0.00 H new ATOM 322 N VAL A 27 6.363 -0.585 2.169 1.00 0.00 N ATOM 323 CA VAL A 27 6.649 0.760 2.697 1.00 0.00 C ATOM 324 C VAL A 27 7.807 1.520 1.998 1.00 0.00 C ATOM 325 O VAL A 27 8.974 1.189 2.193 1.00 0.00 O ATOM 326 CB VAL A 27 6.839 0.658 4.231 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.951 -0.305 4.697 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.066 2.040 4.858 1.00 0.00 C ATOM 0 H VAL A 27 6.844 -1.314 2.696 1.00 0.00 H new ATOM 0 HA VAL A 27 5.787 1.385 2.465 1.00 0.00 H new ATOM 0 HB VAL A 27 5.901 0.228 4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.002 -0.303 5.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.730 -1.313 4.346 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.908 0.020 4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.196 1.934 5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.959 2.492 4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.204 2.677 4.657 1.00 0.00 H new ATOM 338 N LEU A 28 7.506 2.615 1.281 1.00 0.00 N ATOM 339 CA LEU A 28 8.511 3.604 0.831 1.00 0.00 C ATOM 340 C LEU A 28 9.037 4.456 2.014 1.00 0.00 C ATOM 341 O LEU A 28 10.235 4.635 2.214 1.00 0.00 O ATOM 342 CB LEU A 28 7.934 4.517 -0.279 1.00 0.00 C ATOM 343 CG LEU A 28 7.873 3.859 -1.671 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.787 2.780 -1.760 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.623 4.927 -2.747 1.00 0.00 C ATOM 0 H LEU A 28 6.555 2.844 0.993 1.00 0.00 H new ATOM 0 HA LEU A 28 9.352 3.048 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.929 4.828 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.541 5.420 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 28 8.835 3.375 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.785 2.347 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.989 1.999 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.814 3.226 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.581 4.453 -3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.677 5.431 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.433 5.656 -2.731 1.00 0.00 H new ATOM 357 N ASN A 29 8.110 4.977 2.823 1.00 0.00 N ATOM 358 CA ASN A 29 8.322 5.504 4.180 1.00 0.00 C ATOM 359 C ASN A 29 7.000 5.358 4.966 1.00 0.00 C ATOM 360 O ASN A 29 5.967 5.590 4.354 1.00 0.00 O ATOM 361 CB ASN A 29 8.816 6.962 4.124 1.00 0.00 C ATOM 362 CG ASN A 29 7.787 7.924 3.533 1.00 0.00 C ATOM 363 OD1 ASN A 29 7.064 8.598 4.251 1.00 0.00 O ATOM 364 ND2 ASN A 29 7.688 8.010 2.222 1.00 0.00 N ATOM 0 H ASN A 29 7.134 5.048 2.534 1.00 0.00 H new ATOM 0 HA ASN A 29 9.099 4.939 4.695 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.074 7.290 5.131 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.729 7.007 3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.006 8.641 1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.294 7.445 1.627 1.00 0.00 H new ATOM 371 N PRO A 30 6.978 4.959 6.254 1.00 0.00 N ATOM 372 CA PRO A 30 5.772 4.599 7.016 1.00 0.00 C ATOM 373 C PRO A 30 4.405 5.159 6.545 1.00 0.00 C ATOM 374 O PRO A 30 3.481 4.394 6.280 1.00 0.00 O ATOM 375 CB PRO A 30 6.132 4.948 8.460 1.00 0.00 C ATOM 376 CG PRO A 30 7.604 4.522 8.517 1.00 0.00 C ATOM 377 CD PRO A 30 8.147 4.839 7.117 1.00 0.00 C ATOM 0 HA PRO A 30 5.552 3.543 6.860 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.003 6.010 8.670 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.519 4.404 9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.147 5.070 9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.702 3.462 8.751 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.725 5.763 7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.811 4.049 6.767 1.00 0.00 H new ATOM 385 N TYR A 31 4.266 6.484 6.415 1.00 0.00 N ATOM 386 CA TYR A 31 3.019 7.142 5.977 1.00 0.00 C ATOM 387 C TYR A 31 2.624 6.962 4.489 1.00 0.00 C ATOM 388 O TYR A 31 1.464 7.181 4.156 1.00 0.00 O ATOM 389 CB TYR A 31 3.006 8.614 6.422 1.00 0.00 C ATOM 390 CG TYR A 31 3.096 8.781 7.933 1.00 0.00 C ATOM 391 CD1 TYR A 31 4.353 8.736 8.577 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.918 8.746 8.709 1.00 0.00 C ATOM 393 CE1 TYR A 31 4.424 8.557 9.977 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.989 8.549 10.103 1.00 0.00 C ATOM 395 CZ TYR A 31 3.240 8.427 10.729 1.00 0.00 C ATOM 396 OH TYR A 31 3.311 8.176 12.061 1.00 0.00 O ATOM 0 H TYR A 31 5.021 7.140 6.612 1.00 0.00 H new ATOM 0 HA TYR A 31 2.223 6.601 6.489 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.840 9.136 5.954 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.092 9.088 6.064 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.260 8.838 7.999 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.957 8.871 8.232 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.384 8.520 10.470 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.083 8.492 10.688 1.00 0.00 H new ATOM 0 HH TYR A 31 2.406 8.116 12.431 1.00 0.00 H new ATOM 406 N TYR A 32 3.528 6.521 3.606 1.00 0.00 N ATOM 407 CA TYR A 32 3.221 5.876 2.319 1.00 0.00 C ATOM 408 C TYR A 32 3.618 4.374 2.295 1.00 0.00 C ATOM 409 O TYR A 32 4.796 4.031 2.135 1.00 0.00 O ATOM 410 CB TYR A 32 3.880 6.664 1.165 1.00 0.00 C ATOM 411 CG TYR A 32 3.188 6.628 -0.203 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.586 5.456 -0.733 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.220 7.798 -0.997 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.179 5.420 -2.090 1.00 0.00 C ATOM 415 CE2 TYR A 32 2.753 7.774 -2.325 1.00 0.00 C ATOM 416 CZ TYR A 32 2.327 6.566 -2.897 1.00 0.00 C ATOM 417 OH TYR A 32 2.081 6.513 -4.233 1.00 0.00 O ATOM 0 H TYR A 32 4.531 6.606 3.772 1.00 0.00 H new ATOM 0 HA TYR A 32 2.140 5.898 2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.962 7.706 1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.895 6.289 1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.438 4.592 -0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.606 8.717 -0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.757 4.517 -2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.723 8.686 -2.903 1.00 0.00 H new ATOM 0 HH TYR A 32 2.234 7.396 -4.629 1.00 0.00 H new ATOM 427 N SER A 33 2.620 3.477 2.358 1.00 0.00 N ATOM 428 CA SER A 33 2.747 2.076 1.919 1.00 0.00 C ATOM 429 C SER A 33 1.977 1.777 0.605 1.00 0.00 C ATOM 430 O SER A 33 0.813 2.163 0.420 1.00 0.00 O ATOM 431 CB SER A 33 2.428 1.086 3.047 1.00 0.00 C ATOM 432 OG SER A 33 2.825 -0.197 2.597 1.00 0.00 O ATOM 0 H SER A 33 1.694 3.705 2.718 1.00 0.00 H new ATOM 0 HA SER A 33 3.798 1.926 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.960 1.356 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.364 1.100 3.283 1.00 0.00 H new ATOM 0 HG SER A 33 2.030 -0.744 2.425 1.00 0.00 H new ATOM 438 N GLN A 34 2.674 1.130 -0.333 1.00 0.00 N ATOM 439 CA GLN A 34 2.390 0.948 -1.761 1.00 0.00 C ATOM 440 C GLN A 34 2.337 -0.558 -2.159 1.00 0.00 C ATOM 441 O GLN A 34 2.906 -1.417 -1.487 1.00 0.00 O ATOM 442 CB GLN A 34 3.490 1.729 -2.513 1.00 0.00 C ATOM 443 CG GLN A 34 3.211 1.964 -4.008 1.00 0.00 C ATOM 444 CD GLN A 34 4.325 2.739 -4.714 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.336 2.193 -5.117 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.172 4.030 -4.928 1.00 0.00 N ATOM 0 H GLN A 34 3.549 0.669 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 34 1.403 1.329 -2.023 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.626 2.695 -2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.431 1.188 -2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.078 1.001 -4.502 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.274 2.510 -4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.332 4.506 -4.598 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.893 4.554 -5.423 1.00 0.00 H new ATOM 455 N CYS A 35 1.614 -0.898 -3.230 1.00 0.00 N ATOM 456 CA CYS A 35 1.302 -2.275 -3.649 1.00 0.00 C ATOM 457 C CYS A 35 2.165 -2.781 -4.843 1.00 0.00 C ATOM 458 O CYS A 35 1.876 -2.438 -5.989 1.00 0.00 O ATOM 459 CB CYS A 35 -0.205 -2.326 -3.963 1.00 0.00 C ATOM 460 SG CYS A 35 -0.887 -3.996 -4.027 1.00 0.00 S ATOM 0 H CYS A 35 1.213 -0.198 -3.855 1.00 0.00 H new ATOM 0 HA CYS A 35 1.554 -2.958 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.743 -1.754 -3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.383 -1.835 -4.920 1.00 0.00 H new ATOM 465 N LEU A 36 3.198 -3.596 -4.583 1.00 0.00 N ATOM 466 CA LEU A 36 4.070 -4.245 -5.588 1.00 0.00 C ATOM 467 C LEU A 36 3.929 -5.801 -5.593 1.00 0.00 C ATOM 468 O LEU A 36 3.154 -6.352 -6.421 1.00 0.00 O ATOM 469 CB LEU A 36 5.531 -3.795 -5.344 1.00 0.00 C ATOM 470 CG LEU A 36 5.917 -2.377 -5.835 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.241 -1.234 -5.059 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.443 -2.194 -5.726 1.00 0.00 C ATOM 473 OXT LEU A 36 4.573 -6.451 -4.741 1.00 0.00 O ATOM 0 H LEU A 36 3.464 -3.835 -3.628 1.00 0.00 H new ATOM 0 HA LEU A 36 3.755 -3.927 -6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.729 -3.849 -4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.193 -4.514 -5.827 1.00 0.00 H new ATOM 0 HG LEU A 36 5.568 -2.315 -6.866 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.565 -0.276 -5.466 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.159 -1.321 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.519 -1.294 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.715 -1.197 -6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.751 -2.315 -4.687 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.944 -2.941 -6.342 1.00 0.00 H new