USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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 H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 13 THR OG1 : rot 75:sc= 0.251 USER MOD Set 1.2: A 22 GLN : amide:sc= 0.389 X(o=0.64,f=0.23) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 38:sc= 0.809 USER MOD Single : A 4 GLN : amide:sc= 0.439 X(o=0.44,f=-0.017) USER MOD Single : A 12 GLN : amide:sc= 2.34 K(o=2.3,f=-7.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 64:sc= 2.09 USER MOD Single : A 21 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.206 -0.600 -1.408 1.00 0.00 N ATOM 2 CA GLY A 1 0.130 0.819 -1.231 1.00 0.00 C ATOM 3 C GLY A 1 1.304 1.142 -0.309 1.00 0.00 C ATOM 4 O GLY A 1 1.076 1.656 0.788 1.00 0.00 O ATOM 0 H2 GLY A 1 -1.017 -0.687 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.343 1.242 -2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.753 1.331 -0.848 1.00 0.00 H new ATOM 8 N LEU A 2 2.530 0.938 -0.803 1.00 0.00 N ATOM 9 CA LEU A 2 3.874 1.282 -0.299 1.00 0.00 C ATOM 10 C LEU A 2 4.901 0.290 -0.866 1.00 0.00 C ATOM 11 O LEU A 2 5.168 -0.740 -0.248 1.00 0.00 O ATOM 12 CB LEU A 2 3.944 1.435 1.237 1.00 0.00 C ATOM 13 CG LEU A 2 5.346 1.638 1.844 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.004 2.925 1.343 1.00 0.00 C ATOM 15 CD2 LEU A 2 5.230 1.727 3.367 1.00 0.00 C ATOM 0 H LEU A 2 2.619 0.457 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 2 4.126 2.279 -0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.322 2.283 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.502 0.547 1.689 1.00 0.00 H new ATOM 0 HG LEU A 2 5.960 0.790 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.990 3.029 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.105 2.884 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.386 3.780 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.220 1.871 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.591 2.569 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.796 0.805 3.753 1.00 0.00 H new ATOM 27 N SER A 3 5.459 0.612 -2.034 1.00 0.00 N ATOM 28 CA SER A 3 6.325 -0.215 -2.893 1.00 0.00 C ATOM 29 C SER A 3 7.253 -1.196 -2.155 1.00 0.00 C ATOM 30 O SER A 3 8.357 -0.834 -1.732 1.00 0.00 O ATOM 31 CB SER A 3 7.127 0.688 -3.847 1.00 0.00 C ATOM 32 OG SER A 3 8.077 1.467 -3.143 1.00 0.00 O ATOM 0 H SER A 3 5.307 1.534 -2.442 1.00 0.00 H new ATOM 0 HA SER A 3 5.647 -0.860 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.636 0.074 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.446 1.344 -4.389 1.00 0.00 H new ATOM 0 HG SER A 3 8.467 0.933 -2.420 1.00 0.00 H new ATOM 38 N GLN A 4 6.817 -2.446 -1.995 1.00 0.00 N ATOM 39 CA GLN A 4 7.576 -3.528 -1.350 1.00 0.00 C ATOM 40 C GLN A 4 7.185 -4.945 -1.827 1.00 0.00 C ATOM 41 O GLN A 4 7.865 -5.908 -1.482 1.00 0.00 O ATOM 42 CB GLN A 4 7.432 -3.377 0.183 1.00 0.00 C ATOM 43 CG GLN A 4 8.597 -3.959 1.007 1.00 0.00 C ATOM 44 CD GLN A 4 9.952 -3.261 0.839 1.00 0.00 C ATOM 45 OE1 GLN A 4 10.973 -3.723 1.320 1.00 0.00 O ATOM 46 NE2 GLN A 4 10.062 -2.125 0.184 1.00 0.00 N ATOM 0 H GLN A 4 5.898 -2.747 -2.319 1.00 0.00 H new ATOM 0 HA GLN A 4 8.620 -3.427 -1.645 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.332 -2.318 0.421 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.508 -3.863 0.496 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.322 -3.927 2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.716 -5.009 0.740 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.237 -1.697 -0.237 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.972 -1.672 0.097 1.00 0.00 H new ATOM 55 N GLY A 5 6.137 -5.090 -2.646 1.00 0.00 N ATOM 56 CA GLY A 5 5.659 -6.369 -3.181 1.00 0.00 C ATOM 57 C GLY A 5 5.024 -6.242 -4.570 1.00 0.00 C ATOM 58 O GLY A 5 5.178 -5.227 -5.241 1.00 0.00 O ATOM 0 H GLY A 5 5.582 -4.296 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.493 -7.069 -3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.929 -6.794 -2.492 1.00 0.00 H new ATOM 62 N VAL A 6 4.321 -7.296 -4.991 1.00 0.00 N ATOM 63 CA VAL A 6 3.420 -7.343 -6.157 1.00 0.00 C ATOM 64 C VAL A 6 2.186 -8.161 -5.763 1.00 0.00 C ATOM 65 O VAL A 6 2.351 -9.207 -5.137 1.00 0.00 O ATOM 66 CB VAL A 6 4.139 -7.891 -7.408 1.00 0.00 C ATOM 67 CG1 VAL A 6 4.694 -9.315 -7.254 1.00 0.00 C ATOM 68 CG2 VAL A 6 3.235 -7.851 -8.644 1.00 0.00 C ATOM 0 H VAL A 6 4.364 -8.191 -4.504 1.00 0.00 H new ATOM 0 HA VAL A 6 3.102 -6.338 -6.435 1.00 0.00 H new ATOM 0 HB VAL A 6 4.990 -7.222 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.182 -9.618 -8.181 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.417 -9.337 -6.439 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.877 -10.002 -7.033 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.777 -8.245 -9.504 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.347 -8.458 -8.465 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.937 -6.822 -8.843 1.00 0.00 H new ATOM 78 N GLU A 7 0.987 -7.626 -6.018 1.00 0.00 N ATOM 79 CA GLU A 7 -0.382 -8.083 -5.669 1.00 0.00 C ATOM 80 C GLU A 7 -1.015 -7.443 -4.398 1.00 0.00 C ATOM 81 O GLU A 7 -2.120 -6.908 -4.515 1.00 0.00 O ATOM 82 CB GLU A 7 -0.592 -9.618 -5.701 1.00 0.00 C ATOM 83 CG GLU A 7 -0.343 -10.241 -7.086 1.00 0.00 C ATOM 84 CD GLU A 7 -0.704 -11.737 -7.129 1.00 0.00 C ATOM 85 OE1 GLU A 7 -1.888 -12.064 -6.880 1.00 0.00 O ATOM 86 OE2 GLU A 7 0.193 -12.554 -7.446 1.00 0.00 O ATOM 0 H GLU A 7 0.937 -6.751 -6.540 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.950 -7.677 -6.506 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.076 -10.084 -4.976 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.611 -9.844 -5.387 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.930 -9.707 -7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.706 -10.115 -7.355 1.00 0.00 H new ATOM 93 N PRO A 8 -0.420 -7.469 -3.181 1.00 0.00 N ATOM 94 CA PRO A 8 -1.093 -7.022 -1.955 1.00 0.00 C ATOM 95 C PRO A 8 -0.955 -5.513 -1.649 1.00 0.00 C ATOM 96 O PRO A 8 0.065 -5.053 -1.126 1.00 0.00 O ATOM 97 CB PRO A 8 -0.482 -7.886 -0.849 1.00 0.00 C ATOM 98 CG PRO A 8 0.960 -8.068 -1.316 1.00 0.00 C ATOM 99 CD PRO A 8 0.825 -8.135 -2.833 1.00 0.00 C ATOM 0 HA PRO A 8 -2.172 -7.144 -2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.533 -7.394 0.122 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.998 -8.841 -0.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.593 -7.237 -1.004 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.404 -8.977 -0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.671 -7.647 -3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.816 -9.170 -3.174 1.00 0.00 H new ATOM 107 N ASP A 9 -2.019 -4.745 -1.886 1.00 0.00 N ATOM 108 CA ASP A 9 -2.277 -3.434 -1.263 1.00 0.00 C ATOM 109 C ASP A 9 -3.775 -3.318 -0.898 1.00 0.00 C ATOM 110 O ASP A 9 -4.624 -3.981 -1.495 1.00 0.00 O ATOM 111 CB ASP A 9 -1.825 -2.305 -2.213 1.00 0.00 C ATOM 112 CG ASP A 9 -1.485 -0.977 -1.517 1.00 0.00 C ATOM 113 OD1 ASP A 9 -2.331 -0.497 -0.730 1.00 0.00 O ATOM 0 H ASP A 9 -2.753 -5.022 -2.538 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.702 -3.339 -0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.949 -2.644 -2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.614 -2.125 -2.943 1.00 0.00 H new ATOM 118 N ILE A 10 -4.101 -2.492 0.096 1.00 0.00 N ATOM 119 CA ILE A 10 -5.450 -2.228 0.627 1.00 0.00 C ATOM 120 C ILE A 10 -5.673 -0.717 0.891 1.00 0.00 C ATOM 121 O ILE A 10 -6.711 -0.315 1.415 1.00 0.00 O ATOM 122 CB ILE A 10 -5.744 -3.084 1.897 1.00 0.00 C ATOM 123 CG1 ILE A 10 -4.953 -4.417 1.975 1.00 0.00 C ATOM 124 CG2 ILE A 10 -7.258 -3.384 1.959 1.00 0.00 C ATOM 125 CD1 ILE A 10 -5.254 -5.281 3.207 1.00 0.00 C ATOM 0 H ILE A 10 -3.389 -1.952 0.587 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.165 -2.531 -0.138 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.412 -2.491 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.166 -5.001 1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.887 -4.190 1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.474 -3.982 2.844 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.813 -2.447 2.010 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.557 -3.934 1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.653 -6.189 3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.012 -4.722 4.111 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.311 -5.546 3.216 1.00 0.00 H new ATOM 137 N GLY A 11 -4.709 0.141 0.533 1.00 0.00 N ATOM 138 CA GLY A 11 -4.718 1.594 0.737 1.00 0.00 C ATOM 139 C GLY A 11 -3.875 2.075 1.925 1.00 0.00 C ATOM 140 O GLY A 11 -4.034 3.214 2.356 1.00 0.00 O ATOM 0 H GLY A 11 -3.858 -0.177 0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.354 2.078 -0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.747 1.921 0.882 1.00 0.00 H new ATOM 144 N GLN A 12 -3.002 1.230 2.488 1.00 0.00 N ATOM 145 CA GLN A 12 -2.266 1.506 3.737 1.00 0.00 C ATOM 146 C GLN A 12 -1.301 2.712 3.716 1.00 0.00 C ATOM 147 O GLN A 12 -0.913 3.186 4.786 1.00 0.00 O ATOM 148 CB GLN A 12 -1.520 0.240 4.198 1.00 0.00 C ATOM 149 CG GLN A 12 -0.565 -0.354 3.144 1.00 0.00 C ATOM 150 CD GLN A 12 -1.120 -1.630 2.527 1.00 0.00 C ATOM 151 OE1 GLN A 12 -2.228 -1.659 2.023 1.00 0.00 O ATOM 152 NE2 GLN A 12 -0.390 -2.720 2.569 1.00 0.00 N ATOM 0 H GLN A 12 -2.781 0.319 2.085 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.040 1.796 4.448 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.949 0.476 5.096 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.252 -0.518 4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.389 0.381 2.359 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.399 -0.564 3.606 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.538 -2.696 2.991 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.751 -3.591 2.180 1.00 0.00 H new ATOM 161 N THR A 13 -0.898 3.212 2.541 1.00 0.00 N ATOM 162 CA THR A 13 -0.065 4.429 2.402 1.00 0.00 C ATOM 163 C THR A 13 -0.261 5.095 1.041 1.00 0.00 C ATOM 164 O THR A 13 -0.637 6.264 0.972 1.00 0.00 O ATOM 165 CB THR A 13 1.450 4.168 2.588 1.00 0.00 C ATOM 166 OG1 THR A 13 1.718 2.996 3.322 1.00 0.00 O ATOM 167 CG2 THR A 13 2.139 5.332 3.292 1.00 0.00 C ATOM 0 H THR A 13 -1.140 2.784 1.647 1.00 0.00 H new ATOM 0 HA THR A 13 -0.406 5.085 3.203 1.00 0.00 H new ATOM 0 HB THR A 13 1.844 4.051 1.578 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.549 2.212 2.759 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.201 5.112 3.405 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.017 6.239 2.700 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.693 5.478 4.276 1.00 0.00 H new ATOM 175 N TYR A 14 0.013 4.347 -0.033 1.00 0.00 N ATOM 176 CA TYR A 14 -0.002 4.788 -1.434 1.00 0.00 C ATOM 177 C TYR A 14 -0.900 3.853 -2.270 1.00 0.00 C ATOM 178 O TYR A 14 -2.029 3.600 -1.851 1.00 0.00 O ATOM 179 CB TYR A 14 1.446 4.909 -1.950 1.00 0.00 C ATOM 180 CG TYR A 14 2.414 5.744 -1.120 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.021 6.967 -0.538 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.737 5.292 -0.952 1.00 0.00 C ATOM 183 CE1 TYR A 14 2.930 7.705 0.245 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.653 6.028 -0.177 1.00 0.00 C ATOM 185 CZ TYR A 14 4.245 7.233 0.432 1.00 0.00 C ATOM 186 OH TYR A 14 5.122 7.939 1.193 1.00 0.00 O ATOM 0 H TYR A 14 0.265 3.363 0.056 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.442 5.781 -1.527 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.858 3.904 -2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.412 5.330 -2.955 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.019 7.339 -0.693 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.052 4.372 -1.422 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.619 8.633 0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.664 5.671 -0.049 1.00 0.00 H new ATOM 0 HH TYR A 14 5.983 7.472 1.218 1.00 0.00 H new ATOM 196 N PHE A 15 -0.441 3.314 -3.411 1.00 0.00 N ATOM 197 CA PHE A 15 -1.263 2.451 -4.282 1.00 0.00 C ATOM 198 C PHE A 15 -0.566 1.140 -4.679 1.00 0.00 C ATOM 199 O PHE A 15 -1.139 0.065 -4.540 1.00 0.00 O ATOM 200 CB PHE A 15 -1.682 3.249 -5.529 1.00 0.00 C ATOM 201 CG PHE A 15 -2.312 4.598 -5.228 1.00 0.00 C ATOM 202 CD1 PHE A 15 -3.608 4.667 -4.685 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.580 5.783 -5.440 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.174 5.914 -4.363 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.146 7.030 -5.119 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.443 7.096 -4.581 1.00 0.00 C ATOM 0 H PHE A 15 0.507 3.462 -3.757 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.143 2.153 -3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.805 3.403 -6.158 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.388 2.653 -6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.170 3.760 -4.515 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.582 5.734 -5.850 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.170 5.964 -3.948 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.584 7.937 -5.286 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.878 8.053 -4.335 1.00 0.00 H new ATOM 216 N GLU A 16 0.672 1.245 -5.150 1.00 0.00 N ATOM 217 CA GLU A 16 1.581 0.172 -5.563 1.00 0.00 C ATOM 218 C GLU A 16 1.973 -0.778 -4.414 1.00 0.00 C ATOM 219 O GLU A 16 2.082 -0.375 -3.256 1.00 0.00 O ATOM 220 CB GLU A 16 2.805 0.832 -6.224 1.00 0.00 C ATOM 221 CG GLU A 16 3.827 1.505 -5.286 1.00 0.00 C ATOM 222 CD GLU A 16 3.294 2.568 -4.303 1.00 0.00 C ATOM 223 OE1 GLU A 16 2.344 3.320 -4.636 1.00 0.00 O ATOM 224 OE2 GLU A 16 3.865 2.637 -3.190 1.00 0.00 O ATOM 0 H GLU A 16 1.106 2.161 -5.264 1.00 0.00 H new ATOM 0 HA GLU A 16 1.070 -0.476 -6.275 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.327 0.072 -6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.446 1.582 -6.929 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.316 0.724 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.595 1.971 -5.903 1.00 0.00 H new ATOM 231 N GLU A 17 2.142 -2.062 -4.713 1.00 0.00 N ATOM 232 CA GLU A 17 1.903 -3.120 -3.725 1.00 0.00 C ATOM 233 C GLU A 17 2.991 -3.292 -2.653 1.00 0.00 C ATOM 234 O GLU A 17 4.156 -2.927 -2.826 1.00 0.00 O ATOM 235 CB GLU A 17 1.566 -4.444 -4.418 1.00 0.00 C ATOM 236 CG GLU A 17 0.447 -4.290 -5.462 1.00 0.00 C ATOM 237 CD GLU A 17 1.028 -4.138 -6.870 1.00 0.00 C ATOM 238 OE1 GLU A 17 1.363 -2.990 -7.246 1.00 0.00 O ATOM 239 OE2 GLU A 17 1.186 -5.193 -7.527 1.00 0.00 O ATOM 0 H GLU A 17 2.443 -2.399 -5.628 1.00 0.00 H new ATOM 0 HA GLU A 17 1.038 -2.781 -3.155 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.460 -4.835 -4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.263 -5.176 -3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.210 -5.159 -5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.163 -3.420 -5.221 1.00 0.00 H new ATOM 246 N SER A 18 2.589 -3.844 -1.501 1.00 0.00 N ATOM 247 CA SER A 18 3.310 -3.678 -0.235 1.00 0.00 C ATOM 248 C SER A 18 3.348 -4.907 0.677 1.00 0.00 C ATOM 249 O SER A 18 4.442 -5.276 1.095 1.00 0.00 O ATOM 250 CB SER A 18 2.698 -2.505 0.531 1.00 0.00 C ATOM 251 OG SER A 18 3.656 -2.033 1.448 1.00 0.00 O ATOM 0 H SER A 18 1.751 -4.420 -1.422 1.00 0.00 H new ATOM 0 HA SER A 18 4.348 -3.500 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.407 -1.712 -0.157 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.795 -2.821 1.053 1.00 0.00 H new ATOM 0 HG SER A 18 4.433 -1.689 0.961 1.00 0.00 H new ATOM 257 N ARG A 19 2.184 -5.498 1.003 1.00 0.00 N ATOM 258 CA ARG A 19 1.833 -6.597 1.948 1.00 0.00 C ATOM 259 C ARG A 19 0.485 -6.301 2.634 1.00 0.00 C ATOM 260 O ARG A 19 -0.302 -5.515 2.111 1.00 0.00 O ATOM 261 CB ARG A 19 2.968 -7.058 2.904 1.00 0.00 C ATOM 262 CG ARG A 19 3.217 -6.177 4.143 1.00 0.00 C ATOM 263 CD ARG A 19 4.700 -5.949 4.471 1.00 0.00 C ATOM 264 NE ARG A 19 5.199 -4.758 3.762 1.00 0.00 N ATOM 265 CZ ARG A 19 5.499 -3.611 4.339 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.008 -3.513 5.528 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.245 -2.486 3.749 1.00 0.00 N ATOM 0 H ARG A 19 1.334 -5.171 0.544 1.00 0.00 H new ATOM 0 HA ARG A 19 1.704 -7.494 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.740 -8.069 3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.895 -7.115 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.739 -5.210 3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.733 -6.638 5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.827 -5.821 5.546 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.283 -6.824 4.183 1.00 0.00 H new ATOM 0 HE ARG A 19 5.321 -4.826 2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.198 -4.354 6.072 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.218 -2.595 5.919 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.808 -2.481 2.827 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.482 -1.605 4.206 1.00 0.00 H new ATOM 281 N ILE A 20 0.162 -6.989 3.732 1.00 0.00 N ATOM 282 CA ILE A 20 -1.150 -6.917 4.405 1.00 0.00 C ATOM 283 C ILE A 20 -1.481 -5.552 5.033 1.00 0.00 C ATOM 284 O ILE A 20 -2.656 -5.218 5.159 1.00 0.00 O ATOM 285 CB ILE A 20 -1.293 -8.043 5.456 1.00 0.00 C ATOM 286 CG1 ILE A 20 -0.225 -7.962 6.574 1.00 0.00 C ATOM 287 CG2 ILE A 20 -1.272 -9.410 4.746 1.00 0.00 C ATOM 288 CD1 ILE A 20 -0.444 -8.963 7.715 1.00 0.00 C ATOM 0 H ILE A 20 0.813 -7.626 4.192 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.882 -7.056 3.609 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.251 -7.914 5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.759 -8.134 6.137 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.219 -6.953 6.985 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.373 -10.205 5.485 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.099 -9.465 4.038 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.329 -9.528 4.212 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.344 -8.845 8.459 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.412 -8.779 8.180 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.419 -9.978 7.318 1.00 0.00 H new ATOM 300 N ASN A 21 -0.478 -4.768 5.426 1.00 0.00 N ATOM 301 CA ASN A 21 -0.612 -3.446 6.034 1.00 0.00 C ATOM 302 C ASN A 21 0.626 -2.587 5.658 1.00 0.00 C ATOM 303 O ASN A 21 1.392 -2.942 4.756 1.00 0.00 O ATOM 304 CB ASN A 21 -0.875 -3.695 7.541 1.00 0.00 C ATOM 305 CG ASN A 21 -0.674 -2.504 8.454 1.00 0.00 C ATOM 306 OD1 ASN A 21 -1.284 -1.460 8.294 1.00 0.00 O ATOM 307 ND2 ASN A 21 0.248 -2.579 9.380 1.00 0.00 N ATOM 0 H ASN A 21 0.496 -5.052 5.324 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.448 -2.850 5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.900 -4.048 7.657 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.220 -4.499 7.876 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.453 -1.767 9.963 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.762 -3.449 9.519 1.00 0.00 H new ATOM 314 N GLN A 22 0.796 -1.400 6.251 1.00 0.00 N ATOM 315 CA GLN A 22 2.040 -0.622 6.158 1.00 0.00 C ATOM 316 C GLN A 22 3.254 -1.418 6.694 1.00 0.00 C ATOM 317 O GLN A 22 4.369 -1.257 6.187 1.00 0.00 O ATOM 318 CB GLN A 22 1.825 0.717 6.879 1.00 0.00 C ATOM 319 CG GLN A 22 2.856 1.780 6.477 1.00 0.00 C ATOM 320 CD GLN A 22 2.470 3.161 6.999 1.00 0.00 C ATOM 321 OE1 GLN A 22 3.076 3.706 7.908 1.00 0.00 O ATOM 322 NE2 GLN A 22 1.441 3.785 6.470 1.00 0.00 N ATOM 0 H GLN A 22 0.073 -0.949 6.811 1.00 0.00 H new ATOM 0 HA GLN A 22 2.279 -0.418 5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.824 1.087 6.658 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.876 0.557 7.956 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.836 1.504 6.867 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.942 1.812 5.391 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.918 3.352 5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.166 4.703 6.820 1.00 0.00 H new ATOM 331 N ASP A 23 2.994 -2.342 7.628 1.00 0.00 N ATOM 332 CA ASP A 23 3.584 -3.691 7.723 1.00 0.00 C ATOM 333 C ASP A 23 2.484 -4.733 7.983 1.00 0.00 C ATOM 334 O ASP A 23 1.926 -4.723 9.103 1.00 0.00 O ATOM 335 CB ASP A 23 4.733 -3.718 8.760 1.00 0.00 C ATOM 336 CG ASP A 23 5.642 -4.961 8.684 1.00 0.00 C ATOM 337 OD1 ASP A 23 6.052 -5.311 7.548 1.00 0.00 O ATOM 338 OD2 ASP A 23 6.021 -5.488 9.754 1.00 0.00 O ATOM 339 OXT ASP A 23 2.054 -5.373 6.996 1.00 0.00 O ATOM 0 H ASP A 23 2.330 -2.162 8.381 1.00 0.00 H new ATOM 0 HA ASP A 23 4.042 -3.960 6.771 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.347 -2.827 8.625 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.303 -3.660 9.760 1.00 0.00 H new TER 344 ASP A 23