USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 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 Set 1.1: A 12 GLN : amide:sc= 0.845 K(o=2.8,f=1.2) USER MOD Set 1.2: A 13 THR OG1 : rot 103:sc= 2 USER MOD Single : A 1 GLY N :NH3+ -103:sc= 0.208 (180deg=0) USER MOD Single : A 3 SER OG : rot -77:sc= 0.583 USER MOD Single : A 4 GLN : amide:sc= 1.14 K(o=1.1,f=-0.067) USER MOD Single : A 14 TYR OH : rot -14:sc= 1.22 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 21 ASN : amide:sc= -0.284 X(o=-0.28,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.139 0.173 1.050 1.00 0.00 N ATOM 2 CA GLY A 1 1.362 0.246 0.238 1.00 0.00 C ATOM 3 C GLY A 1 2.377 1.254 0.794 1.00 0.00 C ATOM 4 O GLY A 1 2.033 2.091 1.640 1.00 0.00 O ATOM 0 H3 GLY A 1 0.162 -0.686 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.823 -0.741 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.100 0.524 -0.783 1.00 0.00 H new ATOM 8 N LEU A 2 3.635 1.170 0.355 1.00 0.00 N ATOM 9 CA LEU A 2 4.808 1.885 0.879 1.00 0.00 C ATOM 10 C LEU A 2 5.879 2.197 -0.187 1.00 0.00 C ATOM 11 O LEU A 2 6.313 3.346 -0.282 1.00 0.00 O ATOM 12 CB LEU A 2 5.408 1.026 2.008 1.00 0.00 C ATOM 13 CG LEU A 2 6.649 1.614 2.706 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.372 2.972 3.357 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.127 0.657 3.797 1.00 0.00 C ATOM 0 H LEU A 2 3.881 0.562 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 2 4.478 2.858 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.637 0.857 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.672 0.052 1.597 1.00 0.00 H new ATOM 0 HG LEU A 2 7.407 1.750 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.281 3.339 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.050 3.682 2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.588 2.863 4.106 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.005 1.076 4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.333 0.515 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.384 -0.304 3.351 1.00 0.00 H new ATOM 27 N SER A 3 6.313 1.185 -0.948 1.00 0.00 N ATOM 28 CA SER A 3 7.335 1.078 -2.026 1.00 0.00 C ATOM 29 C SER A 3 8.080 -0.284 -2.067 1.00 0.00 C ATOM 30 O SER A 3 9.156 -0.386 -2.652 1.00 0.00 O ATOM 31 CB SER A 3 8.316 2.268 -2.089 1.00 0.00 C ATOM 32 OG SER A 3 8.878 2.578 -0.830 1.00 0.00 O ATOM 0 H SER A 3 5.891 0.267 -0.805 1.00 0.00 H new ATOM 0 HA SER A 3 6.739 1.125 -2.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.116 2.037 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.794 3.144 -2.475 1.00 0.00 H new ATOM 0 HG SER A 3 8.223 3.070 -0.292 1.00 0.00 H new ATOM 38 N GLN A 4 7.525 -1.341 -1.460 1.00 0.00 N ATOM 39 CA GLN A 4 8.144 -2.660 -1.243 1.00 0.00 C ATOM 40 C GLN A 4 8.481 -3.445 -2.532 1.00 0.00 C ATOM 41 O GLN A 4 9.560 -4.027 -2.633 1.00 0.00 O ATOM 42 CB GLN A 4 7.205 -3.477 -0.327 1.00 0.00 C ATOM 43 CG GLN A 4 7.921 -4.393 0.681 1.00 0.00 C ATOM 44 CD GLN A 4 8.744 -5.520 0.066 1.00 0.00 C ATOM 45 OE1 GLN A 4 9.941 -5.636 0.281 1.00 0.00 O ATOM 46 NE2 GLN A 4 8.146 -6.426 -0.671 1.00 0.00 N ATOM 0 H GLN A 4 6.577 -1.299 -1.085 1.00 0.00 H new ATOM 0 HA GLN A 4 9.115 -2.491 -0.778 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.565 -2.786 0.222 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.553 -4.088 -0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.578 -3.782 1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.174 -4.830 1.344 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.147 -6.349 -0.863 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.680 -7.207 -1.052 1.00 0.00 H new ATOM 55 N GLY A 5 7.575 -3.497 -3.518 1.00 0.00 N ATOM 56 CA GLY A 5 7.760 -4.306 -4.731 1.00 0.00 C ATOM 57 C GLY A 5 6.558 -4.310 -5.682 1.00 0.00 C ATOM 58 O GLY A 5 6.329 -3.315 -6.361 1.00 0.00 O ATOM 0 H GLY A 5 6.695 -2.981 -3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.632 -3.936 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.979 -5.333 -4.438 1.00 0.00 H new ATOM 62 N VAL A 6 5.824 -5.432 -5.756 1.00 0.00 N ATOM 63 CA VAL A 6 4.565 -5.612 -6.518 1.00 0.00 C ATOM 64 C VAL A 6 3.670 -6.614 -5.772 1.00 0.00 C ATOM 65 O VAL A 6 3.870 -7.824 -5.878 1.00 0.00 O ATOM 66 CB VAL A 6 4.799 -6.088 -7.974 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.471 -6.161 -8.743 1.00 0.00 C ATOM 68 CG2 VAL A 6 5.723 -5.168 -8.784 1.00 0.00 C ATOM 0 H VAL A 6 6.100 -6.282 -5.265 1.00 0.00 H new ATOM 0 HA VAL A 6 4.080 -4.639 -6.587 1.00 0.00 H new ATOM 0 HB VAL A 6 5.270 -7.066 -7.873 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.659 -6.497 -9.763 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.801 -6.864 -8.247 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.009 -5.174 -8.766 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.840 -5.566 -9.792 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.288 -4.170 -8.836 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.698 -5.114 -8.300 1.00 0.00 H new ATOM 78 N GLU A 7 2.742 -6.120 -4.954 1.00 0.00 N ATOM 79 CA GLU A 7 1.946 -6.865 -3.953 1.00 0.00 C ATOM 80 C GLU A 7 0.601 -6.117 -3.673 1.00 0.00 C ATOM 81 O GLU A 7 0.381 -5.075 -4.285 1.00 0.00 O ATOM 82 CB GLU A 7 2.782 -7.010 -2.662 1.00 0.00 C ATOM 83 CG GLU A 7 4.131 -7.731 -2.732 1.00 0.00 C ATOM 84 CD GLU A 7 4.763 -7.737 -1.337 1.00 0.00 C ATOM 85 OE1 GLU A 7 5.414 -6.724 -0.971 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.592 -8.734 -0.595 1.00 0.00 O ATOM 0 H GLU A 7 2.504 -5.128 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 7 1.701 -7.857 -4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.963 -6.008 -2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.167 -7.531 -1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.995 -8.752 -3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.789 -7.231 -3.442 1.00 0.00 H new ATOM 93 N PRO A 8 -0.347 -6.611 -2.843 1.00 0.00 N ATOM 94 CA PRO A 8 -1.591 -5.891 -2.520 1.00 0.00 C ATOM 95 C PRO A 8 -1.559 -5.083 -1.197 1.00 0.00 C ATOM 96 O PRO A 8 -1.775 -5.645 -0.118 1.00 0.00 O ATOM 97 CB PRO A 8 -2.643 -7.003 -2.472 1.00 0.00 C ATOM 98 CG PRO A 8 -1.874 -8.184 -1.872 1.00 0.00 C ATOM 99 CD PRO A 8 -0.439 -7.987 -2.369 1.00 0.00 C ATOM 0 HA PRO A 8 -1.790 -5.118 -3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.497 -6.723 -1.855 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.029 -7.236 -3.464 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.923 -8.179 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.284 -9.137 -2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.277 -8.169 -1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.207 -8.689 -3.170 1.00 0.00 H new ATOM 107 N ASP A 9 -1.396 -3.755 -1.258 1.00 0.00 N ATOM 108 CA ASP A 9 -1.702 -2.879 -0.109 1.00 0.00 C ATOM 109 C ASP A 9 -3.223 -2.869 0.157 1.00 0.00 C ATOM 110 O ASP A 9 -4.037 -2.880 -0.772 1.00 0.00 O ATOM 111 CB ASP A 9 -1.237 -1.429 -0.355 1.00 0.00 C ATOM 112 CG ASP A 9 -0.921 -0.636 0.932 1.00 0.00 C ATOM 113 OD1 ASP A 9 -1.807 -0.551 1.823 1.00 0.00 O ATOM 0 H ASP A 9 -1.056 -3.262 -2.084 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.166 -3.277 0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.347 -1.447 -0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.011 -0.901 -0.912 1.00 0.00 H new ATOM 118 N ILE A 10 -3.627 -2.790 1.426 1.00 0.00 N ATOM 119 CA ILE A 10 -5.036 -2.706 1.851 1.00 0.00 C ATOM 120 C ILE A 10 -5.229 -1.658 2.973 1.00 0.00 C ATOM 121 O ILE A 10 -6.315 -1.556 3.546 1.00 0.00 O ATOM 122 CB ILE A 10 -5.607 -4.107 2.235 1.00 0.00 C ATOM 123 CG1 ILE A 10 -4.941 -5.306 1.504 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.123 -4.141 1.940 1.00 0.00 C ATOM 125 CD1 ILE A 10 -5.383 -6.690 1.999 1.00 0.00 C ATOM 0 H ILE A 10 -2.973 -2.782 2.209 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.618 -2.359 0.997 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.388 -4.229 3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.159 -5.230 0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.860 -5.225 1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.524 -5.119 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.625 -3.371 2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.291 -3.958 0.879 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.865 -7.462 1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.139 -6.793 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.459 -6.799 1.863 1.00 0.00 H new ATOM 137 N GLY A 11 -4.198 -0.861 3.301 1.00 0.00 N ATOM 138 CA GLY A 11 -4.161 -0.082 4.544 1.00 0.00 C ATOM 139 C GLY A 11 -3.348 1.219 4.577 1.00 0.00 C ATOM 140 O GLY A 11 -3.444 1.908 5.593 1.00 0.00 O ATOM 0 H GLY A 11 -3.373 -0.741 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.189 0.164 4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.776 -0.732 5.330 1.00 0.00 H new ATOM 144 N GLN A 12 -2.569 1.605 3.549 1.00 0.00 N ATOM 145 CA GLN A 12 -1.919 2.934 3.557 1.00 0.00 C ATOM 146 C GLN A 12 -1.838 3.691 2.211 1.00 0.00 C ATOM 147 O GLN A 12 -2.790 4.383 1.860 1.00 0.00 O ATOM 148 CB GLN A 12 -0.578 2.884 4.322 1.00 0.00 C ATOM 149 CG GLN A 12 -0.183 4.290 4.813 1.00 0.00 C ATOM 150 CD GLN A 12 1.150 4.303 5.549 1.00 0.00 C ATOM 151 OE1 GLN A 12 1.234 4.083 6.744 1.00 0.00 O ATOM 152 NE2 GLN A 12 2.244 4.572 4.874 1.00 0.00 N ATOM 0 H GLN A 12 -2.376 1.037 2.724 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.613 3.570 4.106 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.662 2.206 5.172 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.203 2.486 3.673 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.129 4.966 3.960 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.962 4.672 5.473 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.192 4.759 3.873 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.145 4.594 5.351 1.00 0.00 H new ATOM 161 N THR A 13 -0.674 3.731 1.547 1.00 0.00 N ATOM 162 CA THR A 13 -0.262 4.934 0.779 1.00 0.00 C ATOM 163 C THR A 13 -0.732 4.943 -0.679 1.00 0.00 C ATOM 164 O THR A 13 -1.107 5.985 -1.215 1.00 0.00 O ATOM 165 CB THR A 13 1.271 5.118 0.794 1.00 0.00 C ATOM 166 OG1 THR A 13 1.843 4.687 2.012 1.00 0.00 O ATOM 167 CG2 THR A 13 1.666 6.587 0.649 1.00 0.00 C ATOM 0 H THR A 13 -0.005 2.962 1.520 1.00 0.00 H new ATOM 0 HA THR A 13 -0.755 5.760 1.292 1.00 0.00 H new ATOM 0 HB THR A 13 1.636 4.524 -0.044 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.266 3.812 1.883 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.752 6.675 0.664 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.284 6.975 -0.295 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.244 7.160 1.474 1.00 0.00 H new ATOM 175 N TYR A 14 -0.680 3.775 -1.308 1.00 0.00 N ATOM 176 CA TYR A 14 -1.103 3.409 -2.664 1.00 0.00 C ATOM 177 C TYR A 14 -1.437 1.903 -2.628 1.00 0.00 C ATOM 178 O TYR A 14 -1.355 1.312 -1.552 1.00 0.00 O ATOM 179 CB TYR A 14 -0.031 3.790 -3.714 1.00 0.00 C ATOM 180 CG TYR A 14 1.330 4.221 -3.187 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.308 3.252 -2.907 1.00 0.00 C ATOM 182 CD2 TYR A 14 1.613 5.584 -2.969 1.00 0.00 C ATOM 183 CE1 TYR A 14 3.560 3.637 -2.396 1.00 0.00 C ATOM 184 CE2 TYR A 14 2.868 5.973 -2.459 1.00 0.00 C ATOM 185 CZ TYR A 14 3.842 4.998 -2.158 1.00 0.00 C ATOM 186 OH TYR A 14 5.033 5.380 -1.624 1.00 0.00 O ATOM 0 H TYR A 14 -0.295 2.962 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.987 3.965 -2.976 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.116 2.935 -4.373 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.429 4.599 -4.326 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.097 2.208 -3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.867 6.332 -3.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.308 2.888 -2.185 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.084 7.019 -2.298 1.00 0.00 H new ATOM 0 HH TYR A 14 5.493 4.597 -1.257 1.00 0.00 H new ATOM 196 N PHE A 15 -1.855 1.278 -3.732 1.00 0.00 N ATOM 197 CA PHE A 15 -2.411 -0.089 -3.731 1.00 0.00 C ATOM 198 C PHE A 15 -1.407 -1.177 -4.142 1.00 0.00 C ATOM 199 O PHE A 15 -1.639 -2.360 -3.908 1.00 0.00 O ATOM 200 CB PHE A 15 -3.625 -0.131 -4.670 1.00 0.00 C ATOM 201 CG PHE A 15 -4.624 0.987 -4.442 1.00 0.00 C ATOM 202 CD1 PHE A 15 -5.431 0.988 -3.289 1.00 0.00 C ATOM 203 CD2 PHE A 15 -4.706 2.053 -5.358 1.00 0.00 C ATOM 204 CE1 PHE A 15 -6.321 2.052 -3.053 1.00 0.00 C ATOM 205 CE2 PHE A 15 -5.597 3.116 -5.122 1.00 0.00 C ATOM 206 CZ PHE A 15 -6.404 3.116 -3.970 1.00 0.00 C ATOM 0 H PHE A 15 -1.820 1.703 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.691 -0.312 -2.702 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.275 -0.086 -5.701 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.133 -1.088 -4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.367 0.172 -2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.085 2.055 -6.242 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.940 2.052 -2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.661 3.933 -5.826 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.087 3.933 -3.789 1.00 0.00 H new ATOM 216 N GLU A 16 -0.320 -0.781 -4.801 1.00 0.00 N ATOM 217 CA GLU A 16 0.455 -1.625 -5.715 1.00 0.00 C ATOM 218 C GLU A 16 1.582 -2.463 -5.070 1.00 0.00 C ATOM 219 O GLU A 16 2.221 -3.249 -5.775 1.00 0.00 O ATOM 220 CB GLU A 16 1.006 -0.720 -6.839 1.00 0.00 C ATOM 221 CG GLU A 16 -0.051 -0.196 -7.838 1.00 0.00 C ATOM 222 CD GLU A 16 -1.036 0.873 -7.318 1.00 0.00 C ATOM 223 OE1 GLU A 16 -0.740 1.551 -6.306 1.00 0.00 O ATOM 224 OE2 GLU A 16 -2.105 1.028 -7.950 1.00 0.00 O ATOM 0 H GLU A 16 0.059 0.162 -4.713 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.227 -2.384 -6.099 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.507 0.134 -6.383 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.763 -1.275 -7.393 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.473 0.217 -8.700 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.631 -1.047 -8.195 1.00 0.00 H new ATOM 231 N GLU A 17 1.847 -2.333 -3.763 1.00 0.00 N ATOM 232 CA GLU A 17 2.801 -3.184 -3.030 1.00 0.00 C ATOM 233 C GLU A 17 2.594 -3.224 -1.499 1.00 0.00 C ATOM 234 O GLU A 17 1.646 -2.644 -0.986 1.00 0.00 O ATOM 235 CB GLU A 17 4.249 -2.869 -3.451 1.00 0.00 C ATOM 236 CG GLU A 17 4.594 -1.382 -3.545 1.00 0.00 C ATOM 237 CD GLU A 17 4.256 -0.657 -2.251 1.00 0.00 C ATOM 238 OE1 GLU A 17 4.780 -1.059 -1.188 1.00 0.00 O ATOM 239 OE2 GLU A 17 3.578 0.386 -2.287 1.00 0.00 O ATOM 0 H GLU A 17 1.402 -1.627 -3.177 1.00 0.00 H new ATOM 0 HA GLU A 17 2.586 -4.210 -3.328 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.927 -3.338 -2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.437 -3.331 -4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.655 -1.265 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.046 -0.930 -4.372 1.00 0.00 H new ATOM 246 N SER A 18 3.443 -3.959 -0.765 1.00 0.00 N ATOM 247 CA SER A 18 3.150 -4.529 0.562 1.00 0.00 C ATOM 248 C SER A 18 1.880 -5.403 0.587 1.00 0.00 C ATOM 249 O SER A 18 1.305 -5.665 -0.465 1.00 0.00 O ATOM 250 CB SER A 18 3.242 -3.477 1.669 1.00 0.00 C ATOM 251 OG SER A 18 4.600 -3.341 2.064 1.00 0.00 O ATOM 0 H SER A 18 4.385 -4.181 -1.088 1.00 0.00 H new ATOM 0 HA SER A 18 3.943 -5.242 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.855 -2.522 1.314 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.629 -3.772 2.521 1.00 0.00 H new ATOM 0 HG SER A 18 4.669 -2.667 2.772 1.00 0.00 H new ATOM 257 N ARG A 19 1.520 -6.019 1.727 1.00 0.00 N ATOM 258 CA ARG A 19 0.661 -7.229 1.726 1.00 0.00 C ATOM 259 C ARG A 19 -0.595 -7.167 2.594 1.00 0.00 C ATOM 260 O ARG A 19 -1.439 -8.058 2.493 1.00 0.00 O ATOM 261 CB ARG A 19 1.528 -8.471 1.993 1.00 0.00 C ATOM 262 CG ARG A 19 1.951 -8.657 3.465 1.00 0.00 C ATOM 263 CD ARG A 19 3.444 -8.985 3.644 1.00 0.00 C ATOM 264 NE ARG A 19 4.246 -7.767 3.844 1.00 0.00 N ATOM 265 CZ ARG A 19 4.812 -6.988 2.946 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.913 -7.296 1.690 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.286 -5.847 3.331 1.00 0.00 N ATOM 0 H ARG A 19 1.804 -5.707 2.655 1.00 0.00 H new ATOM 0 HA ARG A 19 0.230 -7.294 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.979 -9.356 1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.425 -8.411 1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.719 -7.747 4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.357 -9.458 3.906 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.571 -9.650 4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.807 -9.521 2.767 1.00 0.00 H new ATOM 0 HE ARG A 19 4.383 -7.487 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.542 -8.184 1.351 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.363 -6.650 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.216 -5.570 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.729 -5.225 2.655 1.00 0.00 H new ATOM 281 N ILE A 20 -0.724 -6.146 3.439 1.00 0.00 N ATOM 282 CA ILE A 20 -1.974 -5.778 4.118 1.00 0.00 C ATOM 283 C ILE A 20 -2.059 -4.272 4.433 1.00 0.00 C ATOM 284 O ILE A 20 -3.148 -3.707 4.380 1.00 0.00 O ATOM 285 CB ILE A 20 -2.253 -6.710 5.328 1.00 0.00 C ATOM 286 CG1 ILE A 20 -3.515 -6.262 6.099 1.00 0.00 C ATOM 287 CG2 ILE A 20 -1.043 -6.901 6.261 1.00 0.00 C ATOM 288 CD1 ILE A 20 -4.074 -7.322 7.058 1.00 0.00 C ATOM 0 H ILE A 20 0.055 -5.533 3.679 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.796 -5.947 3.422 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.445 -7.698 4.908 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.280 -5.362 6.667 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.290 -5.993 5.381 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.317 -7.564 7.081 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.217 -7.339 5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.737 -5.935 6.662 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.958 -6.929 7.559 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.343 -8.216 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.318 -7.575 7.801 1.00 0.00 H new ATOM 300 N ASN A 21 -0.941 -3.586 4.674 1.00 0.00 N ATOM 301 CA ASN A 21 -0.860 -2.128 4.852 1.00 0.00 C ATOM 302 C ASN A 21 0.356 -1.578 4.074 1.00 0.00 C ATOM 303 O ASN A 21 0.763 -2.133 3.058 1.00 0.00 O ATOM 304 CB ASN A 21 -0.797 -1.758 6.359 1.00 0.00 C ATOM 305 CG ASN A 21 -1.672 -2.577 7.287 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.775 -2.205 7.647 1.00 0.00 O ATOM 307 ND2 ASN A 21 -1.153 -3.674 7.779 1.00 0.00 N ATOM 0 H ASN A 21 -0.032 -4.043 4.754 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.761 -1.665 4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.237 -1.852 6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.072 -0.709 6.466 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.672 -4.220 8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.229 -3.982 7.475 1.00 0.00 H new