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 3 SER OG : rot 116:sc= 1.26 USER MOD Set 1.2: A 18 SER OG : rot 108:sc= 0.135 USER MOD Set 2.1: A 1 GLY N :NH3+ -178:sc= 0 (180deg=-0.00535) USER MOD Set 2.2: A 12 GLN : amide:sc= 0.946 K(o=0.95,f=-3.9!) USER MOD Single : A 4 GLN : amide:sc= 0.975 K(o=0.98,f=-0.02) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.839 K(o=0.84,f=-0.00016) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.915 -0.837 2.438 1.00 0.00 N ATOM 2 CA GLY A 1 1.693 0.166 1.704 1.00 0.00 C ATOM 3 C GLY A 1 3.159 0.223 2.138 1.00 0.00 C ATOM 4 O GLY A 1 3.811 -0.814 2.208 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.060 -0.852 2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.644 -0.054 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.239 1.146 1.848 1.00 0.00 H new ATOM 8 N LEU A 2 3.716 1.418 2.354 1.00 0.00 N ATOM 9 CA LEU A 2 5.153 1.737 2.505 1.00 0.00 C ATOM 10 C LEU A 2 6.049 1.364 1.291 1.00 0.00 C ATOM 11 O LEU A 2 6.969 2.112 0.960 1.00 0.00 O ATOM 12 CB LEU A 2 5.626 1.184 3.873 1.00 0.00 C ATOM 13 CG LEU A 2 7.014 1.570 4.421 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.162 0.768 3.800 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.316 3.065 4.314 1.00 0.00 C ATOM 0 H LEU A 2 3.138 2.255 2.435 1.00 0.00 H new ATOM 0 HA LEU A 2 5.272 2.820 2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.888 1.485 4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.592 0.096 3.812 1.00 0.00 H new ATOM 0 HG LEU A 2 6.955 1.311 5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.108 1.093 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.016 -0.293 4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.180 0.933 2.723 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.308 3.266 4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.282 3.369 3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.573 3.628 4.880 1.00 0.00 H new ATOM 27 N SER A 3 5.761 0.272 0.576 1.00 0.00 N ATOM 28 CA SER A 3 6.461 -0.210 -0.623 1.00 0.00 C ATOM 29 C SER A 3 5.511 -0.753 -1.710 1.00 0.00 C ATOM 30 O SER A 3 4.319 -0.968 -1.477 1.00 0.00 O ATOM 31 CB SER A 3 7.528 -1.239 -0.211 1.00 0.00 C ATOM 32 OG SER A 3 7.024 -2.265 0.624 1.00 0.00 O ATOM 0 H SER A 3 4.985 -0.338 0.833 1.00 0.00 H new ATOM 0 HA SER A 3 6.952 0.644 -1.090 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.956 -1.687 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.338 -0.725 0.306 1.00 0.00 H new ATOM 0 HG SER A 3 7.088 -3.126 0.160 1.00 0.00 H new ATOM 38 N GLN A 4 6.050 -0.945 -2.923 1.00 0.00 N ATOM 39 CA GLN A 4 5.334 -1.245 -4.175 1.00 0.00 C ATOM 40 C GLN A 4 6.110 -2.227 -5.079 1.00 0.00 C ATOM 41 O GLN A 4 7.333 -2.320 -4.973 1.00 0.00 O ATOM 42 CB GLN A 4 5.074 0.069 -4.941 1.00 0.00 C ATOM 43 CG GLN A 4 6.314 0.964 -5.143 1.00 0.00 C ATOM 44 CD GLN A 4 6.159 2.072 -6.190 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.136 2.649 -6.643 1.00 0.00 O ATOM 46 NE2 GLN A 4 4.979 2.437 -6.638 1.00 0.00 N ATOM 0 H GLN A 4 7.058 -0.892 -3.066 1.00 0.00 H new ATOM 0 HA GLN A 4 4.393 -1.726 -3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.658 -0.175 -5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.316 0.640 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.570 1.423 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.155 0.332 -5.429 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.137 1.981 -6.287 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.905 3.176 -7.337 1.00 0.00 H new ATOM 55 N GLY A 5 5.416 -2.921 -5.999 1.00 0.00 N ATOM 56 CA GLY A 5 6.022 -3.835 -6.985 1.00 0.00 C ATOM 57 C GLY A 5 5.431 -5.252 -7.122 1.00 0.00 C ATOM 58 O GLY A 5 5.960 -6.025 -7.919 1.00 0.00 O ATOM 0 H GLY A 5 4.401 -2.862 -6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.967 -3.355 -7.962 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.079 -3.937 -6.739 1.00 0.00 H new ATOM 62 N VAL A 6 4.369 -5.614 -6.388 1.00 0.00 N ATOM 63 CA VAL A 6 3.607 -6.874 -6.539 1.00 0.00 C ATOM 64 C VAL A 6 2.093 -6.576 -6.549 1.00 0.00 C ATOM 65 O VAL A 6 1.602 -6.107 -7.571 1.00 0.00 O ATOM 66 CB VAL A 6 4.033 -7.955 -5.514 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.402 -9.317 -5.842 1.00 0.00 C ATOM 68 CG2 VAL A 6 5.551 -8.183 -5.482 1.00 0.00 C ATOM 0 H VAL A 6 4.000 -5.021 -5.645 1.00 0.00 H new ATOM 0 HA VAL A 6 3.851 -7.316 -7.505 1.00 0.00 H new ATOM 0 HB VAL A 6 3.691 -7.575 -4.551 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.721 -10.053 -5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.316 -9.229 -5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.721 -9.636 -6.834 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.788 -8.951 -4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.891 -8.506 -6.466 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.053 -7.254 -5.212 1.00 0.00 H new ATOM 78 N GLU A 7 1.349 -6.805 -5.454 1.00 0.00 N ATOM 79 CA GLU A 7 -0.077 -6.429 -5.344 1.00 0.00 C ATOM 80 C GLU A 7 -0.629 -6.102 -3.928 1.00 0.00 C ATOM 81 O GLU A 7 -1.500 -5.238 -3.858 1.00 0.00 O ATOM 82 CB GLU A 7 -0.989 -7.442 -6.082 1.00 0.00 C ATOM 83 CG GLU A 7 -1.068 -8.854 -5.482 1.00 0.00 C ATOM 84 CD GLU A 7 -1.947 -9.792 -6.322 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.190 -9.692 -6.200 1.00 0.00 O ATOM 86 OE2 GLU A 7 -1.372 -10.630 -7.054 1.00 0.00 O ATOM 0 H GLU A 7 1.717 -7.257 -4.617 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.106 -5.461 -5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.997 -7.030 -6.119 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.642 -7.527 -7.112 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.064 -9.271 -5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.467 -8.795 -4.469 1.00 0.00 H new ATOM 93 N PRO A 8 -0.204 -6.705 -2.791 1.00 0.00 N ATOM 94 CA PRO A 8 -0.971 -6.590 -1.539 1.00 0.00 C ATOM 95 C PRO A 8 -0.500 -5.501 -0.542 1.00 0.00 C ATOM 96 O PRO A 8 0.079 -5.819 0.494 1.00 0.00 O ATOM 97 CB PRO A 8 -0.906 -8.003 -0.945 1.00 0.00 C ATOM 98 CG PRO A 8 0.519 -8.431 -1.285 1.00 0.00 C ATOM 99 CD PRO A 8 0.712 -7.839 -2.682 1.00 0.00 C ATOM 0 HA PRO A 8 -1.983 -6.244 -1.750 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.085 -8.001 0.130 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.647 -8.666 -1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.243 -8.036 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.629 -9.515 -1.284 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.744 -7.518 -2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.499 -8.583 -3.450 1.00 0.00 H new ATOM 107 N ASP A 9 -0.858 -4.223 -0.749 1.00 0.00 N ATOM 108 CA ASP A 9 -0.995 -3.270 0.387 1.00 0.00 C ATOM 109 C ASP A 9 -2.349 -2.536 0.495 1.00 0.00 C ATOM 110 O ASP A 9 -2.658 -1.997 1.551 1.00 0.00 O ATOM 111 CB ASP A 9 0.203 -2.308 0.532 1.00 0.00 C ATOM 112 CG ASP A 9 0.451 -2.019 2.027 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.785 -3.031 2.689 1.00 0.00 O ATOM 0 H ASP A 9 -1.056 -3.824 -1.666 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.982 -3.933 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.093 -2.748 0.083 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.004 -1.378 -0.001 1.00 0.00 H new ATOM 118 N ILE A 10 -3.183 -2.603 -0.548 1.00 0.00 N ATOM 119 CA ILE A 10 -4.638 -2.365 -0.682 1.00 0.00 C ATOM 120 C ILE A 10 -5.271 -1.050 -0.165 1.00 0.00 C ATOM 121 O ILE A 10 -6.395 -0.744 -0.565 1.00 0.00 O ATOM 122 CB ILE A 10 -5.402 -3.635 -0.214 1.00 0.00 C ATOM 123 CG1 ILE A 10 -6.752 -3.883 -0.924 1.00 0.00 C ATOM 124 CG2 ILE A 10 -5.647 -3.642 1.306 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.632 -4.112 -2.437 1.00 0.00 C ATOM 0 H ILE A 10 -2.801 -2.864 -1.457 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.759 -2.176 -1.749 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.730 -4.445 -0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.233 -4.751 -0.473 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.405 -3.029 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.184 -4.549 1.584 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.691 -3.611 1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.240 -2.770 1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.623 -4.278 -2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.181 -3.236 -2.903 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.006 -4.985 -2.624 1.00 0.00 H new ATOM 137 N GLY A 11 -4.606 -0.242 0.663 1.00 0.00 N ATOM 138 CA GLY A 11 -5.179 0.998 1.204 1.00 0.00 C ATOM 139 C GLY A 11 -4.290 1.695 2.230 1.00 0.00 C ATOM 140 O GLY A 11 -4.608 1.679 3.419 1.00 0.00 O ATOM 0 H GLY A 11 -3.654 -0.427 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.375 1.685 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.140 0.771 1.665 1.00 0.00 H new ATOM 144 N GLN A 12 -3.185 2.277 1.766 1.00 0.00 N ATOM 145 CA GLN A 12 -2.099 2.885 2.550 1.00 0.00 C ATOM 146 C GLN A 12 -1.330 3.917 1.684 1.00 0.00 C ATOM 147 O GLN A 12 -1.838 4.301 0.627 1.00 0.00 O ATOM 148 CB GLN A 12 -1.222 1.728 3.067 1.00 0.00 C ATOM 149 CG GLN A 12 -1.574 1.299 4.499 1.00 0.00 C ATOM 150 CD GLN A 12 -1.921 -0.176 4.619 1.00 0.00 C ATOM 151 OE1 GLN A 12 -1.072 -1.037 4.782 1.00 0.00 O ATOM 152 NE2 GLN A 12 -3.182 -0.534 4.576 1.00 0.00 N ATOM 0 H GLN A 12 -3.008 2.343 0.764 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.469 3.450 3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.330 0.872 2.401 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.175 2.029 3.031 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.732 1.521 5.154 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.417 1.893 4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.908 0.170 4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.437 -1.516 4.678 1.00 0.00 H new ATOM 161 N THR A 13 -0.147 4.413 2.090 1.00 0.00 N ATOM 162 CA THR A 13 0.678 5.315 1.239 1.00 0.00 C ATOM 163 C THR A 13 1.027 4.714 -0.126 1.00 0.00 C ATOM 164 O THR A 13 1.127 5.442 -1.113 1.00 0.00 O ATOM 165 CB THR A 13 1.999 5.767 1.884 1.00 0.00 C ATOM 166 OG1 THR A 13 2.857 4.687 2.164 1.00 0.00 O ATOM 167 CG2 THR A 13 1.812 6.611 3.142 1.00 0.00 C ATOM 0 H THR A 13 0.266 4.209 3.000 1.00 0.00 H new ATOM 0 HA THR A 13 0.024 6.179 1.117 1.00 0.00 H new ATOM 0 HB THR A 13 2.464 6.402 1.130 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.683 5.022 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.787 6.892 3.540 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.248 7.510 2.896 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.268 6.034 3.890 1.00 0.00 H new ATOM 175 N TYR A 14 1.127 3.386 -0.182 1.00 0.00 N ATOM 176 CA TYR A 14 1.116 2.559 -1.386 1.00 0.00 C ATOM 177 C TYR A 14 0.007 1.503 -1.266 1.00 0.00 C ATOM 178 O TYR A 14 -0.547 1.271 -0.188 1.00 0.00 O ATOM 179 CB TYR A 14 2.493 1.911 -1.601 1.00 0.00 C ATOM 180 CG TYR A 14 3.621 2.881 -1.885 1.00 0.00 C ATOM 181 CD1 TYR A 14 4.359 3.423 -0.816 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.952 3.221 -3.211 1.00 0.00 C ATOM 183 CE1 TYR A 14 5.451 4.271 -1.064 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.040 4.081 -3.466 1.00 0.00 C ATOM 185 CZ TYR A 14 5.795 4.598 -2.393 1.00 0.00 C ATOM 186 OH TYR A 14 6.861 5.407 -2.627 1.00 0.00 O ATOM 0 H TYR A 14 1.224 2.826 0.665 1.00 0.00 H new ATOM 0 HA TYR A 14 0.909 3.180 -2.258 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.747 1.332 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.421 1.208 -2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.084 3.185 0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.373 2.824 -4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.025 4.671 -0.241 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.295 4.343 -4.482 1.00 0.00 H new ATOM 0 HH TYR A 14 6.968 5.536 -3.593 1.00 0.00 H new ATOM 196 N PHE A 15 -0.314 0.840 -2.371 1.00 0.00 N ATOM 197 CA PHE A 15 -1.397 -0.136 -2.495 1.00 0.00 C ATOM 198 C PHE A 15 -0.909 -1.509 -2.984 1.00 0.00 C ATOM 199 O PHE A 15 -1.660 -2.474 -2.887 1.00 0.00 O ATOM 200 CB PHE A 15 -2.464 0.423 -3.455 1.00 0.00 C ATOM 201 CG PHE A 15 -3.407 1.461 -2.865 1.00 0.00 C ATOM 202 CD1 PHE A 15 -2.940 2.735 -2.484 1.00 0.00 C ATOM 203 CD2 PHE A 15 -4.774 1.158 -2.712 1.00 0.00 C ATOM 204 CE1 PHE A 15 -3.820 3.678 -1.927 1.00 0.00 C ATOM 205 CE2 PHE A 15 -5.660 2.109 -2.177 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.182 3.369 -1.776 1.00 0.00 C ATOM 0 H PHE A 15 0.194 0.972 -3.245 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.820 -0.294 -1.503 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.958 0.866 -4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.059 -0.409 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.899 2.988 -2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.144 0.188 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.448 4.643 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -6.709 1.872 -2.074 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.859 4.096 -1.354 1.00 0.00 H new ATOM 216 N GLU A 16 0.318 -1.624 -3.496 1.00 0.00 N ATOM 217 CA GLU A 16 0.651 -2.597 -4.540 1.00 0.00 C ATOM 218 C GLU A 16 1.894 -3.475 -4.276 1.00 0.00 C ATOM 219 O GLU A 16 2.591 -3.837 -5.218 1.00 0.00 O ATOM 220 CB GLU A 16 0.655 -1.892 -5.921 1.00 0.00 C ATOM 221 CG GLU A 16 1.846 -0.977 -6.279 1.00 0.00 C ATOM 222 CD GLU A 16 1.802 0.457 -5.723 1.00 0.00 C ATOM 223 OE1 GLU A 16 1.163 0.697 -4.676 1.00 0.00 O ATOM 224 OE2 GLU A 16 2.479 1.323 -6.318 1.00 0.00 O ATOM 0 H GLU A 16 1.106 -1.048 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.140 -3.347 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.589 -2.664 -6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.254 -1.295 -5.991 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.760 -1.453 -5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.918 -0.920 -7.365 1.00 0.00 H new ATOM 231 N GLU A 17 2.200 -3.858 -3.028 1.00 0.00 N ATOM 232 CA GLU A 17 3.186 -4.934 -2.738 1.00 0.00 C ATOM 233 C GLU A 17 3.115 -5.547 -1.342 1.00 0.00 C ATOM 234 O GLU A 17 3.357 -6.741 -1.198 1.00 0.00 O ATOM 235 CB GLU A 17 4.625 -4.424 -2.939 1.00 0.00 C ATOM 236 CG GLU A 17 5.769 -5.443 -2.750 1.00 0.00 C ATOM 237 CD GLU A 17 6.388 -5.439 -1.344 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.567 -4.352 -0.754 1.00 0.00 O ATOM 239 OE2 GLU A 17 6.730 -6.513 -0.799 1.00 0.00 O ATOM 0 H GLU A 17 1.783 -3.443 -2.195 1.00 0.00 H new ATOM 0 HA GLU A 17 2.915 -5.718 -3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.700 -4.015 -3.946 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.790 -3.599 -2.247 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.390 -6.442 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.551 -5.234 -3.480 1.00 0.00 H new ATOM 246 N SER A 18 2.916 -4.718 -0.322 1.00 0.00 N ATOM 247 CA SER A 18 3.602 -4.936 0.948 1.00 0.00 C ATOM 248 C SER A 18 2.929 -5.935 1.910 1.00 0.00 C ATOM 249 O SER A 18 3.213 -7.135 1.827 1.00 0.00 O ATOM 250 CB SER A 18 3.925 -3.568 1.538 1.00 0.00 C ATOM 251 OG SER A 18 4.934 -3.589 2.522 1.00 0.00 O ATOM 0 H SER A 18 2.299 -3.906 -0.346 1.00 0.00 H new ATOM 0 HA SER A 18 4.533 -5.470 0.759 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.232 -2.900 0.733 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.018 -3.148 1.972 1.00 0.00 H new ATOM 0 HG SER A 18 5.752 -3.188 2.161 1.00 0.00 H new ATOM 257 N ARG A 19 2.130 -5.493 2.895 1.00 0.00 N ATOM 258 CA ARG A 19 1.644 -6.344 4.014 1.00 0.00 C ATOM 259 C ARG A 19 0.168 -6.125 4.385 1.00 0.00 C ATOM 260 O ARG A 19 -0.285 -6.695 5.374 1.00 0.00 O ATOM 261 CB ARG A 19 2.526 -6.186 5.282 1.00 0.00 C ATOM 262 CG ARG A 19 4.009 -5.811 5.111 1.00 0.00 C ATOM 263 CD ARG A 19 4.935 -6.832 4.433 1.00 0.00 C ATOM 264 NE ARG A 19 5.948 -6.119 3.627 1.00 0.00 N ATOM 265 CZ ARG A 19 6.366 -6.354 2.394 1.00 0.00 C ATOM 266 NH1 ARG A 19 5.999 -7.382 1.689 1.00 0.00 N ATOM 267 NH2 ARG A 19 7.133 -5.494 1.798 1.00 0.00 N ATOM 0 H ARG A 19 1.796 -4.530 2.945 1.00 0.00 H new ATOM 0 HA ARG A 19 1.725 -7.362 3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.064 -5.427 5.913 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.484 -7.126 5.832 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.056 -4.885 4.538 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.415 -5.595 6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.423 -7.452 5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.354 -7.500 3.798 1.00 0.00 H new ATOM 0 HE ARG A 19 6.392 -5.326 4.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.352 -8.065 2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.358 -7.506 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.412 -4.640 2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.457 -5.672 0.847 1.00 0.00 H new ATOM 281 N ILE A 20 -0.547 -5.257 3.669 1.00 0.00 N ATOM 282 CA ILE A 20 -1.857 -4.627 3.957 1.00 0.00 C ATOM 283 C ILE A 20 -2.002 -3.915 5.319 1.00 0.00 C ATOM 284 O ILE A 20 -3.068 -3.365 5.601 1.00 0.00 O ATOM 285 CB ILE A 20 -3.063 -5.544 3.623 1.00 0.00 C ATOM 286 CG1 ILE A 20 -3.244 -6.721 4.606 1.00 0.00 C ATOM 287 CG2 ILE A 20 -2.990 -6.050 2.170 1.00 0.00 C ATOM 288 CD1 ILE A 20 -4.652 -7.329 4.575 1.00 0.00 C ATOM 0 H ILE A 20 -0.191 -4.935 2.769 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.876 -3.797 3.250 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.948 -4.919 3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.516 -7.497 4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.027 -6.377 5.617 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.848 -6.690 1.964 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.000 -5.200 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.071 -6.618 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.709 -8.150 5.289 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.384 -6.566 4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.865 -7.703 3.574 1.00 0.00 H new ATOM 300 N ASN A 21 -0.962 -3.901 6.161 1.00 0.00 N ATOM 301 CA ASN A 21 -0.849 -3.192 7.444 1.00 0.00 C ATOM 302 C ASN A 21 0.551 -2.541 7.562 1.00 0.00 C ATOM 303 O ASN A 21 1.447 -3.064 8.228 1.00 0.00 O ATOM 304 CB ASN A 21 -1.141 -4.173 8.611 1.00 0.00 C ATOM 305 CG ASN A 21 -2.587 -4.291 9.074 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.860 -4.663 10.203 1.00 0.00 O ATOM 307 ND2 ASN A 21 -3.575 -4.005 8.264 1.00 0.00 N ATOM 0 H ASN A 21 -0.113 -4.424 5.948 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.587 -2.391 7.496 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.800 -5.164 8.313 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.536 -3.871 9.466 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.539 -4.096 8.584 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.380 -3.691 7.313 1.00 0.00 H new