USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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+ -122:sc= -0.178 (180deg=-0.462) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.832 K(o=0.83,f=0) USER MOD Single : A 12 GLN : amide:sc= 1.07 K(o=1.1,f=-0.024) USER MOD Single : A 13 THR OG1 : rot 160:sc= 1.18 USER MOD Single : A 14 TYR OH : rot 47:sc= 0.735 USER MOD Single : A 18 SER OG : rot -84:sc= 1.1 USER MOD Single : A 21 ASN : amide:sc= 0.821 K(o=0.82,f=-0.061) USER MOD Single : A 22 GLN : amide:sc= 1.16 K(o=1.2,f=-0.0095) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.015 -1.494 2.539 1.00 0.00 N ATOM 2 CA GLY A 1 0.779 -0.540 1.734 1.00 0.00 C ATOM 3 C GLY A 1 2.268 -0.684 2.042 1.00 0.00 C ATOM 4 O GLY A 1 2.871 -1.652 1.574 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.537 -2.114 1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.598 -0.717 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.450 0.477 1.948 1.00 0.00 H new ATOM 8 N LEU A 2 2.838 0.213 2.857 1.00 0.00 N ATOM 9 CA LEU A 2 4.192 0.266 3.446 1.00 0.00 C ATOM 10 C LEU A 2 5.398 0.283 2.482 1.00 0.00 C ATOM 11 O LEU A 2 6.397 0.956 2.750 1.00 0.00 O ATOM 12 CB LEU A 2 4.282 -0.813 4.546 1.00 0.00 C ATOM 13 CG LEU A 2 5.535 -0.729 5.441 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.214 -1.215 6.854 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.685 -1.607 4.929 1.00 0.00 C ATOM 0 H LEU A 2 2.296 1.022 3.160 1.00 0.00 H new ATOM 0 HA LEU A 2 4.298 1.263 3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.397 -0.741 5.178 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.257 -1.795 4.074 1.00 0.00 H new ATOM 0 HG LEU A 2 5.838 0.318 5.429 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.109 -1.149 7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.429 -0.592 7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.875 -2.250 6.814 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.542 -1.510 5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.363 -2.648 4.901 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.968 -1.287 3.926 1.00 0.00 H new ATOM 27 N SER A 3 5.345 -0.439 1.365 1.00 0.00 N ATOM 28 CA SER A 3 6.373 -0.548 0.325 1.00 0.00 C ATOM 29 C SER A 3 5.766 -1.159 -0.948 1.00 0.00 C ATOM 30 O SER A 3 4.646 -1.660 -0.921 1.00 0.00 O ATOM 31 CB SER A 3 7.505 -1.432 0.866 1.00 0.00 C ATOM 32 OG SER A 3 8.634 -1.464 0.015 1.00 0.00 O ATOM 0 H SER A 3 4.525 -1.005 1.144 1.00 0.00 H new ATOM 0 HA SER A 3 6.765 0.436 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.807 -1.067 1.848 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.132 -2.447 1.004 1.00 0.00 H new ATOM 0 HG SER A 3 9.324 -2.039 0.408 1.00 0.00 H new ATOM 38 N GLN A 4 6.512 -1.200 -2.052 1.00 0.00 N ATOM 39 CA GLN A 4 6.094 -1.913 -3.262 1.00 0.00 C ATOM 40 C GLN A 4 6.200 -3.441 -3.123 1.00 0.00 C ATOM 41 O GLN A 4 7.024 -3.961 -2.357 1.00 0.00 O ATOM 42 CB GLN A 4 6.902 -1.387 -4.454 1.00 0.00 C ATOM 43 CG GLN A 4 8.378 -1.811 -4.512 1.00 0.00 C ATOM 44 CD GLN A 4 9.187 -1.128 -5.620 1.00 0.00 C ATOM 45 OE1 GLN A 4 10.390 -1.326 -5.717 1.00 0.00 O ATOM 46 NE2 GLN A 4 8.618 -0.317 -6.485 1.00 0.00 N ATOM 0 H GLN A 4 7.420 -0.742 -2.134 1.00 0.00 H new ATOM 0 HA GLN A 4 5.035 -1.716 -3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.414 -1.717 -5.371 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.858 -0.298 -4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.844 -1.594 -3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.429 -2.891 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.616 -0.133 -6.429 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.178 0.128 -7.212 1.00 0.00 H new ATOM 55 N GLY A 5 5.403 -4.175 -3.895 1.00 0.00 N ATOM 56 CA GLY A 5 5.361 -5.633 -3.976 1.00 0.00 C ATOM 57 C GLY A 5 4.653 -6.113 -5.243 1.00 0.00 C ATOM 58 O GLY A 5 5.327 -6.352 -6.243 1.00 0.00 O ATOM 0 H GLY A 5 4.726 -3.740 -4.521 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.377 -6.027 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.848 -6.031 -3.100 1.00 0.00 H new ATOM 62 N VAL A 6 3.328 -6.285 -5.182 1.00 0.00 N ATOM 63 CA VAL A 6 2.440 -6.624 -6.317 1.00 0.00 C ATOM 64 C VAL A 6 1.029 -6.070 -6.075 1.00 0.00 C ATOM 65 O VAL A 6 0.519 -5.277 -6.858 1.00 0.00 O ATOM 66 CB VAL A 6 2.342 -8.154 -6.574 1.00 0.00 C ATOM 67 CG1 VAL A 6 1.479 -8.459 -7.808 1.00 0.00 C ATOM 68 CG2 VAL A 6 3.689 -8.851 -6.808 1.00 0.00 C ATOM 0 H VAL A 6 2.816 -6.189 -4.305 1.00 0.00 H new ATOM 0 HA VAL A 6 2.885 -6.165 -7.200 1.00 0.00 H new ATOM 0 HB VAL A 6 1.901 -8.540 -5.655 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.430 -9.537 -7.961 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.473 -8.069 -7.654 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.921 -7.988 -8.686 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.523 -9.915 -6.978 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.177 -8.415 -7.680 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.324 -8.718 -5.932 1.00 0.00 H new ATOM 78 N GLU A 7 0.384 -6.560 -5.014 1.00 0.00 N ATOM 79 CA GLU A 7 -1.042 -6.398 -4.693 1.00 0.00 C ATOM 80 C GLU A 7 -1.414 -6.510 -3.187 1.00 0.00 C ATOM 81 O GLU A 7 -2.375 -5.853 -2.783 1.00 0.00 O ATOM 82 CB GLU A 7 -1.882 -7.387 -5.539 1.00 0.00 C ATOM 83 CG GLU A 7 -1.589 -8.878 -5.284 1.00 0.00 C ATOM 84 CD GLU A 7 -2.322 -9.805 -6.265 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.545 -10.000 -6.086 1.00 0.00 O ATOM 86 OE2 GLU A 7 -1.638 -10.353 -7.161 1.00 0.00 O ATOM 0 H GLU A 7 0.871 -7.115 -4.310 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.279 -5.365 -4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.938 -7.202 -5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.711 -7.174 -6.594 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.516 -9.051 -5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.880 -9.132 -4.265 1.00 0.00 H new ATOM 93 N PRO A 8 -0.726 -7.290 -2.313 1.00 0.00 N ATOM 94 CA PRO A 8 -1.244 -7.594 -0.975 1.00 0.00 C ATOM 95 C PRO A 8 -0.868 -6.540 0.087 1.00 0.00 C ATOM 96 O PRO A 8 -0.078 -6.814 0.995 1.00 0.00 O ATOM 97 CB PRO A 8 -0.688 -8.990 -0.665 1.00 0.00 C ATOM 98 CG PRO A 8 0.696 -8.941 -1.305 1.00 0.00 C ATOM 99 CD PRO A 8 0.459 -8.111 -2.560 1.00 0.00 C ATOM 0 HA PRO A 8 -2.333 -7.572 -0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.633 -9.176 0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.306 -9.778 -1.094 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.430 -8.477 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.067 -9.938 -1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.324 -7.484 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.308 -8.756 -3.426 1.00 0.00 H new ATOM 107 N ASP A 9 -1.453 -5.340 0.022 1.00 0.00 N ATOM 108 CA ASP A 9 -1.393 -4.385 1.139 1.00 0.00 C ATOM 109 C ASP A 9 -2.697 -3.597 1.396 1.00 0.00 C ATOM 110 O ASP A 9 -3.539 -4.119 2.124 1.00 0.00 O ATOM 111 CB ASP A 9 -0.122 -3.522 1.082 1.00 0.00 C ATOM 112 CG ASP A 9 0.056 -2.822 2.426 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.537 -3.536 3.337 1.00 0.00 O ATOM 0 H ASP A 9 -1.973 -5.005 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.310 -4.990 2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.746 -4.143 0.862 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.200 -2.787 0.281 1.00 0.00 H new ATOM 118 N ILE A 10 -2.858 -2.358 0.901 1.00 0.00 N ATOM 119 CA ILE A 10 -3.958 -1.442 1.294 1.00 0.00 C ATOM 120 C ILE A 10 -4.518 -0.609 0.122 1.00 0.00 C ATOM 121 O ILE A 10 -5.735 -0.504 -0.018 1.00 0.00 O ATOM 122 CB ILE A 10 -3.502 -0.511 2.456 1.00 0.00 C ATOM 123 CG1 ILE A 10 -3.198 -1.248 3.784 1.00 0.00 C ATOM 124 CG2 ILE A 10 -4.511 0.616 2.748 1.00 0.00 C ATOM 125 CD1 ILE A 10 -4.398 -1.895 4.492 1.00 0.00 C ATOM 0 H ILE A 10 -2.226 -1.954 0.210 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.776 -2.077 1.633 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.570 -0.087 2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.460 -2.024 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.737 -0.539 4.471 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.141 1.233 3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.636 1.232 1.857 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.471 0.182 3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.062 -2.380 5.408 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.133 -1.128 4.736 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.852 -2.637 3.835 1.00 0.00 H new ATOM 137 N GLY A 11 -3.664 0.013 -0.698 1.00 0.00 N ATOM 138 CA GLY A 11 -4.049 0.906 -1.800 1.00 0.00 C ATOM 139 C GLY A 11 -4.296 2.365 -1.389 1.00 0.00 C ATOM 140 O GLY A 11 -5.173 3.015 -1.958 1.00 0.00 O ATOM 0 H GLY A 11 -2.653 -0.094 -0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.266 0.884 -2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.954 0.516 -2.266 1.00 0.00 H new ATOM 144 N GLN A 12 -3.566 2.870 -0.384 1.00 0.00 N ATOM 145 CA GLN A 12 -3.726 4.222 0.177 1.00 0.00 C ATOM 146 C GLN A 12 -2.402 5.003 0.247 1.00 0.00 C ATOM 147 O GLN A 12 -2.282 6.055 -0.380 1.00 0.00 O ATOM 148 CB GLN A 12 -4.440 4.123 1.536 1.00 0.00 C ATOM 149 CG GLN A 12 -4.713 5.491 2.182 1.00 0.00 C ATOM 150 CD GLN A 12 -5.670 5.394 3.368 1.00 0.00 C ATOM 151 OE1 GLN A 12 -6.742 5.983 3.380 1.00 0.00 O ATOM 152 NE2 GLN A 12 -5.330 4.673 4.409 1.00 0.00 N ATOM 0 H GLN A 12 -2.828 2.336 0.074 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.349 4.808 -0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.385 3.596 1.404 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.833 3.524 2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.771 5.928 2.514 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.132 6.165 1.435 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.440 4.175 4.416 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.956 4.610 5.212 1.00 0.00 H new ATOM 161 N THR A 13 -1.407 4.523 1.003 1.00 0.00 N ATOM 162 CA THR A 13 -0.041 5.093 1.022 1.00 0.00 C ATOM 163 C THR A 13 0.784 4.762 -0.223 1.00 0.00 C ATOM 164 O THR A 13 1.692 5.515 -0.572 1.00 0.00 O ATOM 165 CB THR A 13 0.746 4.591 2.240 1.00 0.00 C ATOM 166 OG1 THR A 13 0.577 3.199 2.387 1.00 0.00 O ATOM 167 CG2 THR A 13 0.271 5.280 3.514 1.00 0.00 C ATOM 0 H THR A 13 -1.521 3.723 1.625 1.00 0.00 H new ATOM 0 HA THR A 13 -0.191 6.172 1.060 1.00 0.00 H new ATOM 0 HB THR A 13 1.798 4.823 2.077 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.306 2.837 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.843 4.908 4.364 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.417 6.356 3.422 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.787 5.069 3.669 1.00 0.00 H new ATOM 175 N TYR A 14 0.452 3.662 -0.899 1.00 0.00 N ATOM 176 CA TYR A 14 1.043 3.173 -2.142 1.00 0.00 C ATOM 177 C TYR A 14 -0.072 2.718 -3.102 1.00 0.00 C ATOM 178 O TYR A 14 -1.250 2.674 -2.735 1.00 0.00 O ATOM 179 CB TYR A 14 2.018 2.017 -1.835 1.00 0.00 C ATOM 180 CG TYR A 14 3.307 2.396 -1.130 1.00 0.00 C ATOM 181 CD1 TYR A 14 3.317 2.545 0.268 1.00 0.00 C ATOM 182 CD2 TYR A 14 4.506 2.546 -1.858 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.512 2.844 0.944 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.712 2.818 -1.184 1.00 0.00 C ATOM 185 CZ TYR A 14 5.718 2.952 0.221 1.00 0.00 C ATOM 186 OH TYR A 14 6.893 3.079 0.892 1.00 0.00 O ATOM 0 H TYR A 14 -0.290 3.046 -0.567 1.00 0.00 H new ATOM 0 HA TYR A 14 1.604 3.974 -2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.496 1.282 -1.222 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.273 1.526 -2.774 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.400 2.429 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.499 2.452 -2.934 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.507 2.991 2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.631 2.924 -1.741 1.00 0.00 H new ATOM 0 HH TYR A 14 6.933 2.413 1.610 1.00 0.00 H new ATOM 196 N PHE A 15 0.321 2.374 -4.332 1.00 0.00 N ATOM 197 CA PHE A 15 -0.518 1.738 -5.359 1.00 0.00 C ATOM 198 C PHE A 15 0.245 0.582 -6.045 1.00 0.00 C ATOM 199 O PHE A 15 0.129 0.362 -7.249 1.00 0.00 O ATOM 200 CB PHE A 15 -1.018 2.811 -6.344 1.00 0.00 C ATOM 201 CG PHE A 15 -1.717 3.983 -5.673 1.00 0.00 C ATOM 202 CD1 PHE A 15 -2.996 3.812 -5.111 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.049 5.214 -5.519 1.00 0.00 C ATOM 204 CE1 PHE A 15 -3.595 4.856 -4.384 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.649 6.259 -4.793 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.918 6.076 -4.218 1.00 0.00 C ATOM 0 H PHE A 15 1.274 2.537 -4.656 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.397 1.285 -4.901 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.171 3.186 -6.919 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.705 2.348 -7.053 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.519 2.876 -5.239 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.073 5.356 -5.960 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.576 4.720 -3.953 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.134 7.202 -4.678 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.373 6.873 -3.649 1.00 0.00 H new ATOM 216 N GLU A 16 1.096 -0.099 -5.273 1.00 0.00 N ATOM 217 CA GLU A 16 2.062 -1.131 -5.704 1.00 0.00 C ATOM 218 C GLU A 16 2.378 -2.198 -4.625 1.00 0.00 C ATOM 219 O GLU A 16 3.012 -3.207 -4.915 1.00 0.00 O ATOM 220 CB GLU A 16 3.346 -0.462 -6.243 1.00 0.00 C ATOM 221 CG GLU A 16 3.961 0.600 -5.311 1.00 0.00 C ATOM 222 CD GLU A 16 5.292 1.182 -5.821 1.00 0.00 C ATOM 223 OE1 GLU A 16 5.966 0.548 -6.669 1.00 0.00 O ATOM 224 OE2 GLU A 16 5.699 2.233 -5.280 1.00 0.00 O ATOM 0 H GLU A 16 1.137 0.060 -4.266 1.00 0.00 H new ATOM 0 HA GLU A 16 1.582 -1.689 -6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.091 -1.236 -6.431 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.121 0.003 -7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.246 1.413 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.122 0.157 -4.328 1.00 0.00 H new ATOM 231 N GLU A 17 1.897 -1.997 -3.397 1.00 0.00 N ATOM 232 CA GLU A 17 1.424 -2.963 -2.392 1.00 0.00 C ATOM 233 C GLU A 17 2.338 -4.127 -1.965 1.00 0.00 C ATOM 234 O GLU A 17 2.469 -5.159 -2.627 1.00 0.00 O ATOM 235 CB GLU A 17 0.009 -3.436 -2.761 1.00 0.00 C ATOM 236 CG GLU A 17 -1.010 -2.315 -3.043 1.00 0.00 C ATOM 237 CD GLU A 17 -0.762 -1.077 -2.176 1.00 0.00 C ATOM 238 OE1 GLU A 17 -1.176 -1.073 -0.996 1.00 0.00 O ATOM 239 OE2 GLU A 17 -0.038 -0.181 -2.660 1.00 0.00 O ATOM 0 H GLU A 17 1.819 -1.046 -3.038 1.00 0.00 H new ATOM 0 HA GLU A 17 1.433 -2.382 -1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.076 -4.073 -3.643 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.372 -4.055 -1.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.959 -2.036 -4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.018 -2.688 -2.861 1.00 0.00 H new ATOM 246 N SER A 18 2.944 -3.967 -0.784 1.00 0.00 N ATOM 247 CA SER A 18 3.998 -4.816 -0.228 1.00 0.00 C ATOM 248 C SER A 18 3.666 -6.306 -0.035 1.00 0.00 C ATOM 249 O SER A 18 4.263 -7.133 -0.732 1.00 0.00 O ATOM 250 CB SER A 18 4.550 -4.217 1.075 1.00 0.00 C ATOM 251 OG SER A 18 3.578 -4.143 2.096 1.00 0.00 O ATOM 0 H SER A 18 2.698 -3.200 -0.158 1.00 0.00 H new ATOM 0 HA SER A 18 4.758 -4.818 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.389 -4.821 1.421 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.938 -3.218 0.875 1.00 0.00 H new ATOM 0 HG SER A 18 3.055 -3.321 1.990 1.00 0.00 H new ATOM 257 N ARG A 19 2.878 -6.643 1.002 1.00 0.00 N ATOM 258 CA ARG A 19 2.821 -7.903 1.802 1.00 0.00 C ATOM 259 C ARG A 19 2.429 -7.735 3.285 1.00 0.00 C ATOM 260 O ARG A 19 2.438 -8.738 3.994 1.00 0.00 O ATOM 261 CB ARG A 19 4.130 -8.731 1.705 1.00 0.00 C ATOM 262 CG ARG A 19 5.374 -7.960 2.206 1.00 0.00 C ATOM 263 CD ARG A 19 6.602 -8.114 1.287 1.00 0.00 C ATOM 264 NE ARG A 19 7.357 -6.845 1.151 1.00 0.00 N ATOM 265 CZ ARG A 19 7.459 -6.092 0.065 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.891 -6.394 -1.060 1.00 0.00 N ATOM 267 NH2 ARG A 19 8.114 -4.967 0.072 1.00 0.00 N ATOM 0 H ARG A 19 2.188 -5.975 1.345 1.00 0.00 H new ATOM 0 HA ARG A 19 2.004 -8.448 1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.018 -9.646 2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.288 -9.030 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.126 -6.902 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.631 -8.311 3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.260 -8.886 1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.278 -8.450 0.302 1.00 0.00 H new ATOM 0 HE ARG A 19 7.850 -6.517 1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.335 -7.245 -1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.000 -5.780 -1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.565 -4.645 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.176 -4.408 -0.779 1.00 0.00 H new ATOM 281 N ILE A 20 2.165 -6.524 3.792 1.00 0.00 N ATOM 282 CA ILE A 20 2.015 -6.275 5.245 1.00 0.00 C ATOM 283 C ILE A 20 0.554 -6.079 5.698 1.00 0.00 C ATOM 284 O ILE A 20 0.255 -6.281 6.873 1.00 0.00 O ATOM 285 CB ILE A 20 2.930 -5.096 5.673 1.00 0.00 C ATOM 286 CG1 ILE A 20 4.412 -5.296 5.265 1.00 0.00 C ATOM 287 CG2 ILE A 20 2.875 -4.828 7.189 1.00 0.00 C ATOM 288 CD1 ILE A 20 5.108 -6.541 5.833 1.00 0.00 C ATOM 0 H ILE A 20 2.049 -5.690 3.217 1.00 0.00 H new ATOM 0 HA ILE A 20 2.338 -7.179 5.762 1.00 0.00 H new ATOM 0 HB ILE A 20 2.531 -4.235 5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.465 -5.340 4.177 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.975 -4.416 5.577 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.533 -3.994 7.435 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.853 -4.582 7.478 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.200 -5.718 7.728 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.139 -6.575 5.480 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.099 -6.498 6.922 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.581 -7.436 5.501 1.00 0.00 H new ATOM 300 N ASN A 21 -0.356 -5.722 4.787 1.00 0.00 N ATOM 301 CA ASN A 21 -1.687 -5.163 5.065 1.00 0.00 C ATOM 302 C ASN A 21 -1.674 -4.039 6.130 1.00 0.00 C ATOM 303 O ASN A 21 -2.511 -4.002 7.035 1.00 0.00 O ATOM 304 CB ASN A 21 -2.751 -6.277 5.222 1.00 0.00 C ATOM 305 CG ASN A 21 -2.592 -7.210 6.414 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.424 -8.412 6.281 1.00 0.00 O ATOM 307 ND2 ASN A 21 -2.706 -6.714 7.620 1.00 0.00 N ATOM 0 H ASN A 21 -0.178 -5.819 3.787 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.020 -4.614 4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.731 -5.805 5.288 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.748 -6.881 4.314 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.654 -7.330 8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.847 -5.712 7.748 1.00 0.00 H new ATOM 314 N GLN A 22 -0.726 -3.104 6.002 1.00 0.00 N ATOM 315 CA GLN A 22 -0.641 -1.861 6.778 1.00 0.00 C ATOM 316 C GLN A 22 -0.086 -0.734 5.898 1.00 0.00 C ATOM 317 O GLN A 22 0.876 -0.956 5.168 1.00 0.00 O ATOM 318 CB GLN A 22 0.291 -2.061 7.987 1.00 0.00 C ATOM 319 CG GLN A 22 0.254 -0.885 8.983 1.00 0.00 C ATOM 320 CD GLN A 22 1.635 -0.557 9.539 1.00 0.00 C ATOM 321 OE1 GLN A 22 2.067 -1.082 10.556 1.00 0.00 O ATOM 322 NE2 GLN A 22 2.379 0.325 8.913 1.00 0.00 N ATOM 0 H GLN A 22 0.034 -3.196 5.328 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.639 -1.595 7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.010 -2.977 8.506 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.313 -2.196 7.632 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.155 -0.004 8.488 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.418 -1.129 9.806 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.034 0.772 8.064 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.302 0.563 9.276 1.00 0.00 H new ATOM 331 N ASP A 23 -0.671 0.460 5.997 1.00 0.00 N ATOM 332 CA ASP A 23 -0.200 1.720 5.399 1.00 0.00 C ATOM 333 C ASP A 23 1.313 1.973 5.510 1.00 0.00 C ATOM 334 O ASP A 23 1.884 2.357 4.461 1.00 0.00 O ATOM 335 CB ASP A 23 -1.006 2.868 6.032 1.00 0.00 C ATOM 336 CG ASP A 23 -2.486 2.841 5.633 1.00 0.00 C ATOM 337 OD1 ASP A 23 -3.265 2.152 6.331 1.00 0.00 O ATOM 338 OD2 ASP A 23 -2.845 3.517 4.640 1.00 0.00 O ATOM 339 OXT ASP A 23 1.884 1.788 6.610 1.00 0.00 O ATOM 0 H ASP A 23 -1.535 0.586 6.525 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.369 1.654 4.324 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.925 2.808 7.117 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.570 3.821 5.732 1.00 0.00 H new TER 344 ASP A 23