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= -0.616 K(o=-0.86,f=-2.1) USER MOD Set 1.2: A 17 THR OG1 : rot -179:sc= -0.244 USER MOD Single : A 13 TYR OH : rot -19:sc= 0.891 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0149 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 126:sc= 1.33 USER MOD Single : A 26 GLN : amide:sc= -0.0925 X(o=-0.092,f=-0.22) USER MOD Single : A 29 ASN : amide:sc= 0.16 K(o=0.16,f=-4.2!) 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 -62:sc= 1.41 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 0.575 1.052 -6.982 1.00 0.00 N ATOM 73 CA GLY A 6 -0.190 2.074 -6.261 1.00 0.00 C ATOM 74 C GLY A 6 -0.100 1.910 -4.728 1.00 0.00 C ATOM 75 O GLY A 6 0.683 1.116 -4.215 1.00 0.00 O ATOM 0 HA2 GLY A 6 0.177 3.062 -6.539 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.235 2.024 -6.568 1.00 0.00 H new ATOM 79 N GLN A 7 -0.889 2.662 -3.958 1.00 0.00 N ATOM 80 CA GLN A 7 -1.010 2.480 -2.499 1.00 0.00 C ATOM 81 C GLN A 7 -1.870 1.230 -2.130 1.00 0.00 C ATOM 82 O GLN A 7 -2.755 0.849 -2.893 1.00 0.00 O ATOM 83 CB GLN A 7 -1.552 3.801 -1.928 1.00 0.00 C ATOM 84 CG GLN A 7 -1.528 3.916 -0.392 1.00 0.00 C ATOM 85 CD GLN A 7 -2.085 5.251 0.105 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.890 5.897 -0.547 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.686 5.702 1.280 1.00 0.00 N ATOM 0 H GLN A 7 -1.467 3.419 -4.324 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.041 2.265 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.971 4.623 -2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.579 3.930 -2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.109 3.101 0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.504 3.799 -0.038 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.014 5.167 1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.050 6.585 1.638 1.00 0.00 H new ATOM 96 N CYS A 8 -1.598 0.567 -0.993 1.00 0.00 N ATOM 97 CA CYS A 8 -2.370 -0.607 -0.510 1.00 0.00 C ATOM 98 C CYS A 8 -3.513 -0.293 0.496 1.00 0.00 C ATOM 99 O CYS A 8 -4.521 -0.996 0.530 1.00 0.00 O ATOM 100 CB CYS A 8 -1.412 -1.677 0.049 1.00 0.00 C ATOM 101 SG CYS A 8 -0.308 -1.172 1.397 1.00 0.00 S ATOM 0 H CYS A 8 -0.831 0.828 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.891 -0.989 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.011 -2.518 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.797 -2.044 -0.773 1.00 0.00 H new ATOM 106 N GLY A 9 -3.308 0.707 1.364 1.00 0.00 N ATOM 107 CA GLY A 9 -4.134 1.020 2.548 1.00 0.00 C ATOM 108 C GLY A 9 -3.273 1.086 3.825 1.00 0.00 C ATOM 109 O GLY A 9 -3.286 0.171 4.644 1.00 0.00 O ATOM 0 H GLY A 9 -2.526 1.353 1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.642 1.973 2.399 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.908 0.261 2.666 1.00 0.00 H new ATOM 113 N GLY A 10 -2.448 2.133 3.945 1.00 0.00 N ATOM 114 CA GLY A 10 -1.280 2.179 4.844 1.00 0.00 C ATOM 115 C GLY A 10 -1.432 3.020 6.128 1.00 0.00 C ATOM 116 O GLY A 10 -2.465 3.648 6.353 1.00 0.00 O ATOM 0 H GLY A 10 -2.573 2.992 3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.031 1.158 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.431 2.567 4.281 1.00 0.00 H new ATOM 120 N ILE A 11 -0.374 3.071 6.959 1.00 0.00 N ATOM 121 CA ILE A 11 -0.280 3.917 8.174 1.00 0.00 C ATOM 122 C ILE A 11 -0.979 5.291 7.990 1.00 0.00 C ATOM 123 O ILE A 11 -0.583 6.092 7.146 1.00 0.00 O ATOM 124 CB ILE A 11 1.192 4.122 8.634 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.951 2.798 8.891 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.208 4.969 9.927 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.443 2.983 9.222 1.00 0.00 C ATOM 0 H ILE A 11 0.464 2.511 6.804 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.808 3.372 8.957 1.00 0.00 H new ATOM 0 HB ILE A 11 1.706 4.629 7.818 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.470 2.270 9.714 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.861 2.163 8.009 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.238 5.115 10.253 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.748 5.938 9.733 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.650 4.452 10.708 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.902 2.009 9.388 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.941 3.482 8.391 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.544 3.590 10.122 1.00 0.00 H new ATOM 139 N GLY A 12 -2.048 5.558 8.747 1.00 0.00 N ATOM 140 CA GLY A 12 -2.851 6.784 8.621 1.00 0.00 C ATOM 141 C GLY A 12 -3.954 6.718 7.544 1.00 0.00 C ATOM 142 O GLY A 12 -5.126 6.942 7.844 1.00 0.00 O ATOM 0 H GLY A 12 -2.385 4.925 9.472 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.313 7.001 9.584 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.186 7.617 8.392 1.00 0.00 H new ATOM 146 N TYR A 13 -3.618 6.388 6.290 1.00 0.00 N ATOM 147 CA TYR A 13 -4.612 6.208 5.214 1.00 0.00 C ATOM 148 C TYR A 13 -5.309 4.823 5.317 1.00 0.00 C ATOM 149 O TYR A 13 -5.181 3.950 4.456 1.00 0.00 O ATOM 150 CB TYR A 13 -3.991 6.556 3.842 1.00 0.00 C ATOM 151 CG TYR A 13 -4.957 6.921 2.703 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.168 6.212 2.497 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.624 7.968 1.807 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.969 6.471 1.365 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.435 8.230 0.681 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.578 7.449 0.436 1.00 0.00 C ATOM 157 OH TYR A 13 -7.306 7.621 -0.696 1.00 0.00 O ATOM 0 H TYR A 13 -2.655 6.238 5.990 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.430 6.918 5.334 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.306 7.392 3.984 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.393 5.705 3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.480 5.467 3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.745 8.569 1.987 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.883 5.917 1.213 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.176 9.033 0.006 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.852 6.824 -0.858 1.00 0.00 H new ATOM 167 N SER A 14 -6.112 4.656 6.372 1.00 0.00 N ATOM 168 CA SER A 14 -6.986 3.500 6.619 1.00 0.00 C ATOM 169 C SER A 14 -8.353 3.666 5.918 1.00 0.00 C ATOM 170 O SER A 14 -9.375 3.866 6.568 1.00 0.00 O ATOM 171 CB SER A 14 -7.129 3.285 8.139 1.00 0.00 C ATOM 172 OG SER A 14 -5.865 3.000 8.724 1.00 0.00 O ATOM 0 H SER A 14 -6.175 5.354 7.113 1.00 0.00 H new ATOM 0 HA SER A 14 -6.533 2.607 6.188 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.557 4.176 8.599 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.819 2.464 8.332 1.00 0.00 H new ATOM 0 HG SER A 14 -5.973 2.868 9.689 1.00 0.00 H new ATOM 178 N GLY A 15 -8.373 3.612 4.579 1.00 0.00 N ATOM 179 CA GLY A 15 -9.570 3.899 3.768 1.00 0.00 C ATOM 180 C GLY A 15 -9.467 3.554 2.263 1.00 0.00 C ATOM 181 O GLY A 15 -8.545 2.851 1.850 1.00 0.00 O ATOM 0 H GLY A 15 -7.555 3.366 4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.411 3.349 4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.803 4.960 3.862 1.00 0.00 H new ATOM 185 N PRO A 16 -10.414 4.040 1.430 1.00 0.00 N ATOM 186 CA PRO A 16 -10.437 3.840 -0.025 1.00 0.00 C ATOM 187 C PRO A 16 -9.123 4.187 -0.765 1.00 0.00 C ATOM 188 O PRO A 16 -8.917 5.313 -1.213 1.00 0.00 O ATOM 189 CB PRO A 16 -11.655 4.635 -0.523 1.00 0.00 C ATOM 190 CG PRO A 16 -12.603 4.560 0.674 1.00 0.00 C ATOM 191 CD PRO A 16 -11.639 4.714 1.851 1.00 0.00 C ATOM 0 HA PRO A 16 -10.525 2.778 -0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.395 5.664 -0.772 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.093 4.191 -1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.351 5.352 0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.142 3.613 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.454 5.765 2.074 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.046 4.263 2.756 1.00 0.00 H new ATOM 199 N THR A 17 -8.248 3.188 -0.899 1.00 0.00 N ATOM 200 CA THR A 17 -7.042 3.139 -1.756 1.00 0.00 C ATOM 201 C THR A 17 -6.541 1.677 -1.887 1.00 0.00 C ATOM 202 O THR A 17 -5.436 1.315 -1.498 1.00 0.00 O ATOM 203 CB THR A 17 -5.973 4.140 -1.262 1.00 0.00 C ATOM 204 OG1 THR A 17 -4.940 4.285 -2.206 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.357 3.807 0.103 1.00 0.00 C ATOM 0 H THR A 17 -8.365 2.321 -0.374 1.00 0.00 H new ATOM 0 HA THR A 17 -7.290 3.464 -2.766 1.00 0.00 H new ATOM 0 HB THR A 17 -6.519 5.076 -1.138 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.268 4.910 -1.862 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.619 4.566 0.364 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.140 3.787 0.861 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.873 2.831 0.056 1.00 0.00 H new ATOM 213 N VAL A 18 -7.438 0.795 -2.355 1.00 0.00 N ATOM 214 CA VAL A 18 -7.335 -0.675 -2.239 1.00 0.00 C ATOM 215 C VAL A 18 -6.738 -1.379 -3.484 1.00 0.00 C ATOM 216 O VAL A 18 -7.238 -1.235 -4.600 1.00 0.00 O ATOM 217 CB VAL A 18 -8.712 -1.258 -1.835 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.812 -1.069 -2.895 1.00 0.00 C ATOM 219 CG2 VAL A 18 -8.608 -2.748 -1.464 1.00 0.00 C ATOM 0 H VAL A 18 -8.284 1.091 -2.841 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.609 -0.882 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.011 -0.679 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.744 -1.505 -2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.958 -0.005 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.515 -1.563 -3.820 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.593 -3.123 -1.186 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.233 -3.311 -2.319 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.924 -2.867 -0.624 1.00 0.00 H new ATOM 229 N CYS A 19 -5.682 -2.177 -3.291 1.00 0.00 N ATOM 230 CA CYS A 19 -4.973 -2.941 -4.333 1.00 0.00 C ATOM 231 C CYS A 19 -5.488 -4.398 -4.530 1.00 0.00 C ATOM 232 O CYS A 19 -6.180 -4.965 -3.685 1.00 0.00 O ATOM 233 CB CYS A 19 -3.483 -2.908 -3.967 1.00 0.00 C ATOM 234 SG CYS A 19 -2.321 -3.549 -5.196 1.00 0.00 S ATOM 0 H CYS A 19 -5.278 -2.317 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.161 -2.474 -5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.210 -1.875 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.348 -3.474 -3.045 1.00 0.00 H new ATOM 239 N ALA A 20 -5.123 -5.033 -5.655 1.00 0.00 N ATOM 240 CA ALA A 20 -5.359 -6.460 -5.931 1.00 0.00 C ATOM 241 C ALA A 20 -4.614 -7.434 -4.977 1.00 0.00 C ATOM 242 O ALA A 20 -3.506 -7.170 -4.517 1.00 0.00 O ATOM 243 CB ALA A 20 -4.985 -6.739 -7.394 1.00 0.00 C ATOM 0 H ALA A 20 -4.643 -4.556 -6.418 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.417 -6.652 -5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.153 -7.792 -7.618 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.602 -6.125 -8.051 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.934 -6.497 -7.553 1.00 0.00 H new ATOM 249 N SER A 21 -5.221 -8.593 -4.687 1.00 0.00 N ATOM 250 CA SER A 21 -4.742 -9.537 -3.659 1.00 0.00 C ATOM 251 C SER A 21 -3.379 -10.239 -3.932 1.00 0.00 C ATOM 252 O SER A 21 -2.946 -10.445 -5.070 1.00 0.00 O ATOM 253 CB SER A 21 -5.844 -10.559 -3.343 1.00 0.00 C ATOM 254 OG SER A 21 -5.457 -11.379 -2.252 1.00 0.00 O ATOM 0 H SER A 21 -6.067 -8.908 -5.162 1.00 0.00 H new ATOM 0 HA SER A 21 -4.524 -8.916 -2.790 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.773 -10.041 -3.105 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.039 -11.177 -4.220 1.00 0.00 H new ATOM 0 HG SER A 21 -6.169 -12.025 -2.060 1.00 0.00 H new ATOM 260 N GLY A 22 -2.710 -10.629 -2.843 1.00 0.00 N ATOM 261 CA GLY A 22 -1.277 -10.938 -2.746 1.00 0.00 C ATOM 262 C GLY A 22 -0.729 -10.519 -1.368 1.00 0.00 C ATOM 263 O GLY A 22 -0.078 -11.297 -0.678 1.00 0.00 O ATOM 0 H GLY A 22 -3.184 -10.745 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.118 -12.005 -2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.732 -10.418 -3.534 1.00 0.00 H new ATOM 267 N THR A 23 -1.079 -9.296 -0.950 1.00 0.00 N ATOM 268 CA THR A 23 -0.989 -8.815 0.447 1.00 0.00 C ATOM 269 C THR A 23 0.444 -8.428 0.893 1.00 0.00 C ATOM 270 O THR A 23 0.723 -8.284 2.079 1.00 0.00 O ATOM 271 CB THR A 23 -1.698 -9.791 1.423 1.00 0.00 C ATOM 272 OG1 THR A 23 -2.880 -10.320 0.838 1.00 0.00 O ATOM 273 CG2 THR A 23 -2.169 -9.127 2.723 1.00 0.00 C ATOM 0 H THR A 23 -1.444 -8.589 -1.588 1.00 0.00 H new ATOM 0 HA THR A 23 -1.534 -7.872 0.483 1.00 0.00 H new ATOM 0 HB THR A 23 -0.946 -10.551 1.636 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.311 -10.934 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.655 -9.870 3.356 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.311 -8.708 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.876 -8.331 2.490 1.00 0.00 H new ATOM 281 N THR A 24 1.342 -8.208 -0.070 1.00 0.00 N ATOM 282 CA THR A 24 2.669 -7.579 0.068 1.00 0.00 C ATOM 283 C THR A 24 2.587 -6.052 -0.151 1.00 0.00 C ATOM 284 O THR A 24 1.766 -5.567 -0.936 1.00 0.00 O ATOM 285 CB THR A 24 3.650 -8.209 -0.940 1.00 0.00 C ATOM 286 OG1 THR A 24 3.083 -8.241 -2.232 1.00 0.00 O ATOM 287 CG2 THR A 24 3.969 -9.655 -0.554 1.00 0.00 C ATOM 0 H THR A 24 1.154 -8.481 -1.035 1.00 0.00 H new ATOM 0 HA THR A 24 3.029 -7.754 1.082 1.00 0.00 H new ATOM 0 HB THR A 24 4.554 -7.600 -0.930 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.692 -7.810 -2.867 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.663 -10.080 -1.279 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.422 -9.676 0.437 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.050 -10.240 -0.545 1.00 0.00 H new ATOM 295 N CYS A 25 3.373 -5.285 0.616 1.00 0.00 N ATOM 296 CA CYS A 25 3.376 -3.822 0.563 1.00 0.00 C ATOM 297 C CYS A 25 4.661 -3.170 1.151 1.00 0.00 C ATOM 298 O CYS A 25 5.045 -3.424 2.293 1.00 0.00 O ATOM 299 CB CYS A 25 2.083 -3.287 1.212 1.00 0.00 C ATOM 300 SG CYS A 25 1.654 -1.625 0.643 1.00 0.00 S ATOM 0 H CYS A 25 4.030 -5.669 1.296 1.00 0.00 H new ATOM 0 HA CYS A 25 3.394 -3.528 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.261 -3.967 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.202 -3.276 2.295 1.00 0.00 H new ATOM 305 N GLN A 26 5.316 -2.312 0.366 1.00 0.00 N ATOM 306 CA GLN A 26 6.535 -1.545 0.665 1.00 0.00 C ATOM 307 C GLN A 26 6.298 -0.308 1.574 1.00 0.00 C ATOM 308 O GLN A 26 5.158 0.050 1.868 1.00 0.00 O ATOM 309 CB GLN A 26 7.110 -1.139 -0.713 1.00 0.00 C ATOM 310 CG GLN A 26 8.520 -0.518 -0.760 1.00 0.00 C ATOM 311 CD GLN A 26 9.573 -1.312 0.006 1.00 0.00 C ATOM 312 OE1 GLN A 26 10.342 -0.771 0.782 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.621 -2.618 -0.158 1.00 0.00 N ATOM 0 H GLN A 26 4.981 -2.117 -0.577 1.00 0.00 H new ATOM 0 HA GLN A 26 7.228 -2.156 1.243 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.116 -2.026 -1.346 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.418 -0.429 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.832 -0.429 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.475 0.492 -0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.979 -3.075 -0.806 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.300 -3.173 0.363 1.00 0.00 H new ATOM 322 N VAL A 27 7.371 0.400 1.963 1.00 0.00 N ATOM 323 CA VAL A 27 7.368 1.735 2.596 1.00 0.00 C ATOM 324 C VAL A 27 8.182 2.757 1.763 1.00 0.00 C ATOM 325 O VAL A 27 9.370 2.560 1.533 1.00 0.00 O ATOM 326 CB VAL A 27 7.874 1.625 4.057 1.00 0.00 C ATOM 327 CG1 VAL A 27 9.245 0.937 4.212 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.927 2.996 4.754 1.00 0.00 C ATOM 0 H VAL A 27 8.317 0.039 1.839 1.00 0.00 H new ATOM 0 HA VAL A 27 6.346 2.112 2.624 1.00 0.00 H new ATOM 0 HB VAL A 27 7.134 0.986 4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.519 0.905 5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.189 -0.079 3.820 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.998 1.498 3.659 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.287 2.871 5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.603 3.655 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.929 3.434 4.772 1.00 0.00 H new ATOM 338 N LEU A 28 7.565 3.851 1.289 1.00 0.00 N ATOM 339 CA LEU A 28 8.285 4.982 0.667 1.00 0.00 C ATOM 340 C LEU A 28 8.724 5.992 1.760 1.00 0.00 C ATOM 341 O LEU A 28 9.720 5.777 2.449 1.00 0.00 O ATOM 342 CB LEU A 28 7.432 5.603 -0.467 1.00 0.00 C ATOM 343 CG LEU A 28 7.613 4.910 -1.831 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.375 3.394 -1.777 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.669 5.538 -2.865 1.00 0.00 C ATOM 0 H LEU A 28 6.554 3.980 1.324 1.00 0.00 H new ATOM 0 HA LEU A 28 9.201 4.634 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.380 5.559 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.691 6.657 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 28 8.653 5.060 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.518 2.968 -2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.081 2.939 -1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.357 3.197 -1.441 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.802 5.043 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.637 5.418 -2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.896 6.599 -2.968 1.00 0.00 H new ATOM 357 N ASN A 29 7.939 7.047 2.017 1.00 0.00 N ATOM 358 CA ASN A 29 7.887 7.671 3.348 1.00 0.00 C ATOM 359 C ASN A 29 6.990 6.830 4.299 1.00 0.00 C ATOM 360 O ASN A 29 6.047 6.201 3.818 1.00 0.00 O ATOM 361 CB ASN A 29 7.399 9.126 3.214 1.00 0.00 C ATOM 362 CG ASN A 29 5.975 9.210 2.674 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.714 8.888 1.529 1.00 0.00 O ATOM 364 ND2 ASN A 29 5.016 9.623 3.482 1.00 0.00 N ATOM 0 H ASN A 29 7.333 7.486 1.324 1.00 0.00 H new ATOM 0 HA ASN A 29 8.883 7.695 3.789 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.446 9.614 4.188 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.070 9.673 2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.054 9.673 3.148 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.237 9.892 4.441 1.00 0.00 H new ATOM 371 N PRO A 30 7.206 6.853 5.629 1.00 0.00 N ATOM 372 CA PRO A 30 6.343 6.205 6.627 1.00 0.00 C ATOM 373 C PRO A 30 4.826 6.161 6.311 1.00 0.00 C ATOM 374 O PRO A 30 4.206 5.104 6.362 1.00 0.00 O ATOM 375 CB PRO A 30 6.660 6.945 7.931 1.00 0.00 C ATOM 376 CG PRO A 30 8.157 7.231 7.787 1.00 0.00 C ATOM 377 CD PRO A 30 8.329 7.512 6.291 1.00 0.00 C ATOM 0 HA PRO A 30 6.563 5.138 6.665 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.078 7.862 8.030 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.445 6.334 8.808 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.462 8.084 8.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.760 6.381 8.107 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.326 8.584 6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.280 7.123 5.927 1.00 0.00 H new ATOM 385 N TYR A 31 4.220 7.304 5.964 1.00 0.00 N ATOM 386 CA TYR A 31 2.782 7.425 5.647 1.00 0.00 C ATOM 387 C TYR A 31 2.352 7.006 4.207 1.00 0.00 C ATOM 388 O TYR A 31 1.161 7.026 3.896 1.00 0.00 O ATOM 389 CB TYR A 31 2.316 8.844 6.036 1.00 0.00 C ATOM 390 CG TYR A 31 2.298 9.098 7.541 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.147 8.772 8.298 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.444 9.598 8.204 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.136 8.958 9.698 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.430 9.780 9.605 1.00 0.00 C ATOM 395 CZ TYR A 31 2.279 9.460 10.347 1.00 0.00 C ATOM 396 OH TYR A 31 2.270 9.638 11.693 1.00 0.00 O ATOM 0 H TYR A 31 4.721 8.190 5.893 1.00 0.00 H new ATOM 0 HA TYR A 31 2.262 6.678 6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.972 9.574 5.562 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.315 9.009 5.638 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.272 8.379 7.802 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.331 9.841 7.638 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.252 8.715 10.269 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.305 10.166 10.107 1.00 0.00 H new ATOM 0 HH TYR A 31 3.138 9.990 11.982 1.00 0.00 H new ATOM 406 N TYR A 32 3.276 6.592 3.325 1.00 0.00 N ATOM 407 CA TYR A 32 2.992 5.973 2.016 1.00 0.00 C ATOM 408 C TYR A 32 3.495 4.511 1.961 1.00 0.00 C ATOM 409 O TYR A 32 4.657 4.239 1.644 1.00 0.00 O ATOM 410 CB TYR A 32 3.562 6.823 0.859 1.00 0.00 C ATOM 411 CG TYR A 32 2.978 6.562 -0.536 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.854 5.249 -1.058 1.00 0.00 C ATOM 413 CD2 TYR A 32 2.568 7.656 -1.336 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.275 5.035 -2.328 1.00 0.00 C ATOM 415 CE2 TYR A 32 2.014 7.436 -2.616 1.00 0.00 C ATOM 416 CZ TYR A 32 1.857 6.129 -3.103 1.00 0.00 C ATOM 417 OH TYR A 32 1.302 5.915 -4.324 1.00 0.00 O ATOM 0 H TYR A 32 4.276 6.681 3.508 1.00 0.00 H new ATOM 0 HA TYR A 32 1.910 5.943 1.891 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.409 7.875 1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.639 6.659 0.814 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.205 4.407 -0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.680 8.664 -0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.154 4.030 -2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.710 8.276 -3.222 1.00 0.00 H new ATOM 0 HH TYR A 32 1.066 6.775 -4.731 1.00 0.00 H new ATOM 427 N SER A 33 2.585 3.561 2.198 1.00 0.00 N ATOM 428 CA SER A 33 2.815 2.125 1.969 1.00 0.00 C ATOM 429 C SER A 33 2.316 1.653 0.576 1.00 0.00 C ATOM 430 O SER A 33 1.115 1.713 0.288 1.00 0.00 O ATOM 431 CB SER A 33 2.220 1.333 3.141 1.00 0.00 C ATOM 432 OG SER A 33 2.589 -0.028 3.094 1.00 0.00 O ATOM 0 H SER A 33 1.654 3.767 2.559 1.00 0.00 H new ATOM 0 HA SER A 33 3.887 1.932 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.556 1.769 4.082 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.133 1.416 3.121 1.00 0.00 H new ATOM 0 HG SER A 33 2.238 -0.434 2.274 1.00 0.00 H new ATOM 438 N GLN A 34 3.240 1.262 -0.314 1.00 0.00 N ATOM 439 CA GLN A 34 3.011 0.992 -1.752 1.00 0.00 C ATOM 440 C GLN A 34 2.939 -0.520 -2.100 1.00 0.00 C ATOM 441 O GLN A 34 3.809 -1.281 -1.692 1.00 0.00 O ATOM 442 CB GLN A 34 4.107 1.708 -2.565 1.00 0.00 C ATOM 443 CG GLN A 34 3.788 1.787 -4.073 1.00 0.00 C ATOM 444 CD GLN A 34 4.883 2.505 -4.855 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.901 1.936 -5.210 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.719 3.784 -5.132 1.00 0.00 N ATOM 0 H GLN A 34 4.213 1.117 -0.045 1.00 0.00 H new ATOM 0 HA GLN A 34 2.028 1.384 -2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.240 2.717 -2.175 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.053 1.185 -2.427 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.661 0.780 -4.469 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.841 2.307 -4.216 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.869 4.265 -4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.442 4.292 -5.641 1.00 0.00 H new ATOM 455 N CYS A 35 1.907 -0.955 -2.832 1.00 0.00 N ATOM 456 CA CYS A 35 1.555 -2.356 -3.135 1.00 0.00 C ATOM 457 C CYS A 35 2.574 -3.110 -4.030 1.00 0.00 C ATOM 458 O CYS A 35 2.295 -3.451 -5.178 1.00 0.00 O ATOM 459 CB CYS A 35 0.143 -2.360 -3.734 1.00 0.00 C ATOM 460 SG CYS A 35 -0.594 -3.990 -4.014 1.00 0.00 S ATOM 0 H CYS A 35 1.251 -0.300 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 35 1.586 -2.920 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.513 -1.795 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.171 -1.828 -4.685 1.00 0.00 H new ATOM 465 N LEU A 36 3.747 -3.370 -3.461 1.00 0.00 N ATOM 466 CA LEU A 36 4.828 -4.221 -3.964 1.00 0.00 C ATOM 467 C LEU A 36 4.956 -5.498 -3.095 1.00 0.00 C ATOM 468 O LEU A 36 5.305 -5.372 -1.897 1.00 0.00 O ATOM 469 CB LEU A 36 6.130 -3.397 -3.950 1.00 0.00 C ATOM 470 CG LEU A 36 6.381 -2.504 -5.181 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.162 -1.671 -5.597 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.550 -1.556 -4.869 1.00 0.00 C ATOM 473 OXT LEU A 36 4.684 -6.599 -3.633 1.00 0.00 O ATOM 0 H LEU A 36 3.989 -2.957 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 36 4.617 -4.546 -4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.126 -2.764 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.970 -4.084 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 36 6.606 -3.168 -6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.414 -1.068 -6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.334 -2.336 -5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.871 -1.016 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.740 -0.917 -5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.297 -0.938 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.443 -2.140 -4.647 1.00 0.00 H new