USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0464 (180deg=-0.0464) USER MOD Single : A 3 SER OG : rot -63:sc= 1.45 USER MOD Single : A 4 GLN : amide:sc= 1.14 K(o=1.1,f=-0.0021) USER MOD Single : A 12 GLN : amide:sc= 0.617 K(o=0.62,f=-6.6!) USER MOD Single : A 13 THR OG1 : rot 42:sc= 1.27 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.137 USER MOD Single : A 21 ASN : amide:sc= 0.204 K(o=0.2,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.423 -0.108 0.325 1.00 0.00 N ATOM 2 CA GLY A 1 1.577 -0.171 -0.587 1.00 0.00 C ATOM 3 C GLY A 1 2.740 0.737 -0.177 1.00 0.00 C ATOM 4 O GLY A 1 2.600 1.502 0.780 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.324 -0.747 -0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.932 -1.200 -0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.251 0.103 -1.590 1.00 0.00 H new ATOM 8 N LEU A 2 3.875 0.626 -0.874 1.00 0.00 N ATOM 9 CA LEU A 2 5.117 1.386 -0.669 1.00 0.00 C ATOM 10 C LEU A 2 6.085 1.263 -1.870 1.00 0.00 C ATOM 11 O LEU A 2 6.537 2.296 -2.366 1.00 0.00 O ATOM 12 CB LEU A 2 5.769 0.961 0.669 1.00 0.00 C ATOM 13 CG LEU A 2 6.980 1.760 1.189 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.297 1.469 0.470 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.732 3.271 1.184 1.00 0.00 C ATOM 0 H LEU A 2 3.959 -0.037 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 2 4.871 2.446 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.997 0.993 1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.077 -0.080 0.570 1.00 0.00 H new ATOM 0 HG LEU A 2 7.089 1.408 2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.091 2.077 0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.547 0.414 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.194 1.708 -0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.616 3.786 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.524 3.602 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.879 3.502 1.822 1.00 0.00 H new ATOM 27 N SER A 3 6.428 0.045 -2.326 1.00 0.00 N ATOM 28 CA SER A 3 7.428 -0.184 -3.396 1.00 0.00 C ATOM 29 C SER A 3 7.028 -1.159 -4.533 1.00 0.00 C ATOM 30 O SER A 3 6.515 -0.693 -5.544 1.00 0.00 O ATOM 31 CB SER A 3 8.803 -0.494 -2.782 1.00 0.00 C ATOM 32 OG SER A 3 8.866 -1.741 -2.115 1.00 0.00 O ATOM 0 H SER A 3 6.019 -0.816 -1.963 1.00 0.00 H new ATOM 0 HA SER A 3 7.481 0.760 -3.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.554 -0.477 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.062 0.297 -2.078 1.00 0.00 H new ATOM 0 HG SER A 3 8.253 -1.734 -1.350 1.00 0.00 H new ATOM 38 N GLN A 4 7.306 -2.469 -4.407 1.00 0.00 N ATOM 39 CA GLN A 4 7.179 -3.589 -5.376 1.00 0.00 C ATOM 40 C GLN A 4 6.485 -3.290 -6.720 1.00 0.00 C ATOM 41 O GLN A 4 7.146 -3.311 -7.758 1.00 0.00 O ATOM 42 CB GLN A 4 6.508 -4.812 -4.710 1.00 0.00 C ATOM 43 CG GLN A 4 7.457 -5.694 -3.884 1.00 0.00 C ATOM 44 CD GLN A 4 8.252 -6.656 -4.762 1.00 0.00 C ATOM 45 OE1 GLN A 4 9.334 -6.352 -5.239 1.00 0.00 O ATOM 46 NE2 GLN A 4 7.761 -7.847 -5.018 1.00 0.00 N ATOM 0 H GLN A 4 7.669 -2.816 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 4 8.214 -3.792 -5.650 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.705 -4.461 -4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.048 -5.424 -5.486 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.145 -5.061 -3.324 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.881 -6.262 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.859 -8.121 -4.629 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.282 -8.498 -5.605 1.00 0.00 H new ATOM 55 N GLY A 5 5.158 -3.114 -6.724 1.00 0.00 N ATOM 56 CA GLY A 5 4.347 -2.948 -7.938 1.00 0.00 C ATOM 57 C GLY A 5 3.370 -4.096 -8.230 1.00 0.00 C ATOM 58 O GLY A 5 2.761 -4.097 -9.299 1.00 0.00 O ATOM 0 H GLY A 5 4.606 -3.082 -5.867 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.780 -2.021 -7.853 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.016 -2.835 -8.791 1.00 0.00 H new ATOM 62 N VAL A 6 3.245 -5.086 -7.335 1.00 0.00 N ATOM 63 CA VAL A 6 2.497 -6.343 -7.573 1.00 0.00 C ATOM 64 C VAL A 6 1.771 -6.944 -6.358 1.00 0.00 C ATOM 65 O VAL A 6 0.931 -7.822 -6.549 1.00 0.00 O ATOM 66 CB VAL A 6 3.416 -7.436 -8.174 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.902 -7.091 -9.587 1.00 0.00 C ATOM 68 CG2 VAL A 6 4.647 -7.736 -7.309 1.00 0.00 C ATOM 0 H VAL A 6 3.666 -5.041 -6.407 1.00 0.00 H new ATOM 0 HA VAL A 6 1.720 -6.035 -8.272 1.00 0.00 H new ATOM 0 HB VAL A 6 2.782 -8.322 -8.211 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.542 -7.892 -9.957 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.044 -6.976 -10.249 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.467 -6.159 -9.560 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.248 -8.510 -7.787 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.243 -6.830 -7.198 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.326 -8.081 -6.326 1.00 0.00 H new ATOM 78 N GLU A 7 2.064 -6.519 -5.125 1.00 0.00 N ATOM 79 CA GLU A 7 1.503 -7.140 -3.912 1.00 0.00 C ATOM 80 C GLU A 7 0.190 -6.458 -3.464 1.00 0.00 C ATOM 81 O GLU A 7 -0.008 -5.274 -3.738 1.00 0.00 O ATOM 82 CB GLU A 7 2.486 -7.041 -2.735 1.00 0.00 C ATOM 83 CG GLU A 7 3.975 -7.301 -3.016 1.00 0.00 C ATOM 84 CD GLU A 7 4.303 -8.738 -3.434 1.00 0.00 C ATOM 85 OE1 GLU A 7 3.504 -9.653 -3.129 1.00 0.00 O ATOM 86 OE2 GLU A 7 5.393 -8.908 -4.030 1.00 0.00 O ATOM 0 H GLU A 7 2.693 -5.739 -4.936 1.00 0.00 H new ATOM 0 HA GLU A 7 1.311 -8.181 -4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.396 -6.042 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.162 -7.746 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.307 -6.623 -3.802 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.548 -7.057 -2.122 1.00 0.00 H new ATOM 93 N PRO A 8 -0.689 -7.137 -2.700 1.00 0.00 N ATOM 94 CA PRO A 8 -1.895 -6.523 -2.144 1.00 0.00 C ATOM 95 C PRO A 8 -1.599 -5.575 -0.964 1.00 0.00 C ATOM 96 O PRO A 8 -1.360 -6.018 0.158 1.00 0.00 O ATOM 97 CB PRO A 8 -2.793 -7.700 -1.746 1.00 0.00 C ATOM 98 CG PRO A 8 -1.798 -8.812 -1.413 1.00 0.00 C ATOM 99 CD PRO A 8 -0.649 -8.560 -2.389 1.00 0.00 C ATOM 0 HA PRO A 8 -2.382 -5.875 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.421 -7.454 -0.890 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.460 -7.988 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.465 -8.757 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.237 -9.800 -1.554 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.307 -8.835 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.765 -9.160 -3.292 1.00 0.00 H new ATOM 107 N ASP A 9 -1.682 -4.266 -1.208 1.00 0.00 N ATOM 108 CA ASP A 9 -1.751 -3.199 -0.197 1.00 0.00 C ATOM 109 C ASP A 9 -3.021 -2.368 -0.411 1.00 0.00 C ATOM 110 O ASP A 9 -3.231 -1.816 -1.488 1.00 0.00 O ATOM 111 CB ASP A 9 -0.494 -2.323 -0.285 1.00 0.00 C ATOM 112 CG ASP A 9 -0.577 -0.985 0.473 1.00 0.00 C ATOM 113 OD1 ASP A 9 -1.300 -0.903 1.496 1.00 0.00 O ATOM 0 H ASP A 9 -1.704 -3.899 -2.160 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.793 -3.637 0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.353 -2.890 0.101 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.287 -2.116 -1.335 1.00 0.00 H new ATOM 118 N ILE A 10 -3.872 -2.277 0.610 1.00 0.00 N ATOM 119 CA ILE A 10 -5.135 -1.532 0.581 1.00 0.00 C ATOM 120 C ILE A 10 -5.237 -0.604 1.810 1.00 0.00 C ATOM 121 O ILE A 10 -6.316 -0.435 2.381 1.00 0.00 O ATOM 122 CB ILE A 10 -6.357 -2.484 0.408 1.00 0.00 C ATOM 123 CG1 ILE A 10 -6.060 -3.741 -0.453 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.519 -1.691 -0.228 1.00 0.00 C ATOM 125 CD1 ILE A 10 -7.242 -4.707 -0.614 1.00 0.00 C ATOM 0 H ILE A 10 -3.699 -2.732 1.507 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.149 -0.887 -0.298 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.616 -2.849 1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.736 -3.418 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.226 -4.282 -0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.381 -2.347 -0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.789 -0.858 0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.209 -1.308 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.939 -5.553 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.555 -5.066 0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.073 -4.189 -1.093 1.00 0.00 H new ATOM 137 N GLY A 11 -4.121 -0.017 2.268 1.00 0.00 N ATOM 138 CA GLY A 11 -4.179 0.998 3.335 1.00 0.00 C ATOM 139 C GLY A 11 -2.870 1.490 3.961 1.00 0.00 C ATOM 140 O GLY A 11 -2.916 2.433 4.752 1.00 0.00 O ATOM 0 H GLY A 11 -3.182 -0.221 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.700 1.868 2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.798 0.597 4.138 1.00 0.00 H new ATOM 144 N GLN A 12 -1.710 0.906 3.646 1.00 0.00 N ATOM 145 CA GLN A 12 -0.455 1.253 4.325 1.00 0.00 C ATOM 146 C GLN A 12 0.076 2.648 3.946 1.00 0.00 C ATOM 147 O GLN A 12 0.548 3.381 4.810 1.00 0.00 O ATOM 148 CB GLN A 12 0.605 0.194 4.001 1.00 0.00 C ATOM 149 CG GLN A 12 1.732 0.124 5.051 1.00 0.00 C ATOM 150 CD GLN A 12 1.586 -1.045 6.024 1.00 0.00 C ATOM 151 OE1 GLN A 12 1.156 -2.134 5.668 1.00 0.00 O ATOM 152 NE2 GLN A 12 1.960 -0.860 7.267 1.00 0.00 N ATOM 0 H GLN A 12 -1.613 0.191 2.925 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.666 1.278 5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.124 -0.782 3.927 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.039 0.410 3.025 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.691 0.043 4.539 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.750 1.056 5.615 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.318 0.048 7.562 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.893 -1.624 7.939 1.00 0.00 H new ATOM 161 N THR A 13 0.053 2.993 2.651 1.00 0.00 N ATOM 162 CA THR A 13 0.535 4.265 2.063 1.00 0.00 C ATOM 163 C THR A 13 0.156 4.354 0.577 1.00 0.00 C ATOM 164 O THR A 13 -0.497 5.317 0.181 1.00 0.00 O ATOM 165 CB THR A 13 2.055 4.455 2.287 1.00 0.00 C ATOM 166 OG1 THR A 13 2.265 4.981 3.576 1.00 0.00 O ATOM 167 CG2 THR A 13 2.753 5.435 1.347 1.00 0.00 C ATOM 0 H THR A 13 -0.321 2.363 1.942 1.00 0.00 H new ATOM 0 HA THR A 13 0.038 5.086 2.579 1.00 0.00 H new ATOM 0 HB THR A 13 2.472 3.463 2.115 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.674 4.530 4.214 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.813 5.487 1.597 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.639 5.095 0.318 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.306 6.423 1.454 1.00 0.00 H new ATOM 175 N TYR A 14 0.507 3.343 -0.229 1.00 0.00 N ATOM 176 CA TYR A 14 0.108 3.204 -1.643 1.00 0.00 C ATOM 177 C TYR A 14 -0.729 1.921 -1.875 1.00 0.00 C ATOM 178 O TYR A 14 -1.607 1.638 -1.059 1.00 0.00 O ATOM 179 CB TYR A 14 1.333 3.318 -2.567 1.00 0.00 C ATOM 180 CG TYR A 14 2.290 4.479 -2.364 1.00 0.00 C ATOM 181 CD1 TYR A 14 1.827 5.786 -2.110 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.672 4.237 -2.477 1.00 0.00 C ATOM 183 CE1 TYR A 14 2.751 6.836 -1.926 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.598 5.276 -2.287 1.00 0.00 C ATOM 185 CZ TYR A 14 4.136 6.579 -2.004 1.00 0.00 C ATOM 186 OH TYR A 14 5.030 7.585 -1.814 1.00 0.00 O ATOM 0 H TYR A 14 1.095 2.573 0.092 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.552 4.031 -1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.906 2.396 -2.472 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.970 3.364 -3.594 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.767 5.983 -2.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.024 3.243 -2.712 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.398 7.837 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.658 5.079 -2.357 1.00 0.00 H new ATOM 0 HH TYR A 14 5.941 7.234 -1.901 1.00 0.00 H new ATOM 196 N PHE A 15 -0.500 1.152 -2.954 1.00 0.00 N ATOM 197 CA PHE A 15 -1.453 0.152 -3.476 1.00 0.00 C ATOM 198 C PHE A 15 -0.870 -1.228 -3.875 1.00 0.00 C ATOM 199 O PHE A 15 -1.612 -2.081 -4.356 1.00 0.00 O ATOM 200 CB PHE A 15 -2.171 0.782 -4.684 1.00 0.00 C ATOM 201 CG PHE A 15 -2.655 2.203 -4.452 1.00 0.00 C ATOM 202 CD1 PHE A 15 -3.773 2.442 -3.633 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.927 3.290 -4.976 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.167 3.761 -3.343 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.320 4.609 -4.685 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.440 4.844 -3.869 1.00 0.00 C ATOM 0 H PHE A 15 0.362 1.207 -3.496 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.121 -0.084 -2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.494 0.776 -5.538 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.025 0.159 -4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.330 1.611 -3.226 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.066 3.110 -5.602 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.028 3.942 -2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.761 5.441 -5.088 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.742 5.856 -3.646 1.00 0.00 H new ATOM 216 N GLU A 16 0.444 -1.452 -3.742 1.00 0.00 N ATOM 217 CA GLU A 16 1.190 -2.406 -4.593 1.00 0.00 C ATOM 218 C GLU A 16 2.369 -3.168 -3.932 1.00 0.00 C ATOM 219 O GLU A 16 3.141 -3.834 -4.632 1.00 0.00 O ATOM 220 CB GLU A 16 1.664 -1.644 -5.849 1.00 0.00 C ATOM 221 CG GLU A 16 2.833 -0.663 -5.629 1.00 0.00 C ATOM 222 CD GLU A 16 2.508 0.348 -4.532 1.00 0.00 C ATOM 223 OE1 GLU A 16 1.690 1.258 -4.781 1.00 0.00 O ATOM 224 OE2 GLU A 16 2.886 0.090 -3.365 1.00 0.00 O ATOM 0 H GLU A 16 1.023 -0.982 -3.046 1.00 0.00 H new ATOM 0 HA GLU A 16 0.491 -3.209 -4.826 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.961 -2.372 -6.604 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.819 -1.089 -6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.731 -1.219 -5.360 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.050 -0.137 -6.559 1.00 0.00 H new ATOM 231 N GLU A 17 2.557 -3.070 -2.609 1.00 0.00 N ATOM 232 CA GLU A 17 3.667 -3.735 -1.893 1.00 0.00 C ATOM 233 C GLU A 17 3.355 -4.172 -0.456 1.00 0.00 C ATOM 234 O GLU A 17 3.562 -5.327 -0.089 1.00 0.00 O ATOM 235 CB GLU A 17 4.911 -2.846 -1.882 1.00 0.00 C ATOM 236 CG GLU A 17 6.137 -3.630 -1.381 1.00 0.00 C ATOM 237 CD GLU A 17 6.623 -3.135 -0.025 1.00 0.00 C ATOM 238 OE1 GLU A 17 7.325 -2.096 -0.042 1.00 0.00 O ATOM 239 OE2 GLU A 17 6.300 -3.791 0.993 1.00 0.00 O ATOM 0 H GLU A 17 1.945 -2.527 -1.999 1.00 0.00 H new ATOM 0 HA GLU A 17 3.839 -4.651 -2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.101 -2.467 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.740 -1.981 -1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.885 -4.688 -1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.944 -3.542 -2.108 1.00 0.00 H new ATOM 246 N SER A 18 2.926 -3.236 0.387 1.00 0.00 N ATOM 247 CA SER A 18 2.729 -3.379 1.831 1.00 0.00 C ATOM 248 C SER A 18 1.569 -4.298 2.236 1.00 0.00 C ATOM 249 O SER A 18 0.595 -3.869 2.855 1.00 0.00 O ATOM 250 CB SER A 18 2.551 -2.004 2.466 1.00 0.00 C ATOM 251 OG SER A 18 3.558 -1.123 2.016 1.00 0.00 O ATOM 0 H SER A 18 2.691 -2.298 0.062 1.00 0.00 H new ATOM 0 HA SER A 18 3.629 -3.867 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.569 -1.604 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.591 -2.089 3.552 1.00 0.00 H new ATOM 0 HG SER A 18 3.432 -0.243 2.429 1.00 0.00 H new ATOM 257 N ARG A 19 1.711 -5.596 1.962 1.00 0.00 N ATOM 258 CA ARG A 19 0.957 -6.701 2.566 1.00 0.00 C ATOM 259 C ARG A 19 1.210 -6.834 4.078 1.00 0.00 C ATOM 260 O ARG A 19 1.829 -7.794 4.540 1.00 0.00 O ATOM 261 CB ARG A 19 1.140 -8.012 1.764 1.00 0.00 C ATOM 262 CG ARG A 19 2.477 -8.298 1.049 1.00 0.00 C ATOM 263 CD ARG A 19 3.749 -8.331 1.909 1.00 0.00 C ATOM 264 NE ARG A 19 4.403 -7.009 2.036 1.00 0.00 N ATOM 265 CZ ARG A 19 4.812 -6.408 3.137 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.509 -6.865 4.318 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.513 -5.314 3.093 1.00 0.00 N ATOM 0 H ARG A 19 2.391 -5.924 1.276 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.104 -6.460 2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.955 -8.840 2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.355 -8.042 1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.389 -9.259 0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.613 -7.542 0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.498 -8.702 2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.455 -9.038 1.474 1.00 0.00 H new ATOM 0 HE ARG A 19 4.556 -6.500 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.942 -7.708 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.839 -6.380 5.153 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.759 -4.901 2.193 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.817 -4.868 3.958 1.00 0.00 H new ATOM 281 N ILE A 20 0.729 -5.842 4.827 1.00 0.00 N ATOM 282 CA ILE A 20 0.272 -5.896 6.225 1.00 0.00 C ATOM 283 C ILE A 20 -1.082 -5.173 6.291 1.00 0.00 C ATOM 284 O ILE A 20 -2.064 -5.772 6.721 1.00 0.00 O ATOM 285 CB ILE A 20 1.249 -5.290 7.268 1.00 0.00 C ATOM 286 CG1 ILE A 20 2.756 -5.542 7.040 1.00 0.00 C ATOM 287 CG2 ILE A 20 0.860 -5.876 8.637 1.00 0.00 C ATOM 288 CD1 ILE A 20 3.418 -4.472 6.159 1.00 0.00 C ATOM 0 H ILE A 20 0.640 -4.901 4.445 1.00 0.00 H new ATOM 0 HA ILE A 20 0.203 -6.948 6.500 1.00 0.00 H new ATOM 0 HB ILE A 20 1.141 -4.208 7.187 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.263 -5.575 8.004 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.889 -6.519 6.576 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.522 -5.477 9.405 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.170 -5.605 8.869 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.952 -6.962 8.607 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.476 -4.705 6.036 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.934 -4.455 5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.314 -3.496 6.632 1.00 0.00 H new ATOM 300 N ASN A 21 -1.116 -3.937 5.759 1.00 0.00 N ATOM 301 CA ASN A 21 -2.237 -3.087 5.304 1.00 0.00 C ATOM 302 C ASN A 21 -2.394 -1.785 6.131 1.00 0.00 C ATOM 303 O ASN A 21 -3.298 -1.010 5.829 1.00 0.00 O ATOM 304 CB ASN A 21 -3.558 -3.880 5.143 1.00 0.00 C ATOM 305 CG ASN A 21 -4.538 -3.281 4.147 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.611 -3.698 3.004 1.00 0.00 O ATOM 307 ND2 ASN A 21 -5.326 -2.307 4.530 1.00 0.00 N ATOM 0 H ASN A 21 -0.235 -3.442 5.618 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.971 -2.751 4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.320 -4.897 4.832 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.045 -3.950 6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.994 -1.903 3.873 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.271 -1.952 5.485 1.00 0.00 H new