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 (180deg=0) USER MOD Single : A 3 SER OG : rot 41:sc= 1.49 USER MOD Single : A 4 GLN : amide:sc= 0.725 K(o=0.73,f=-0.0076) USER MOD Single : A 12 GLN : amide:sc= 0.803 K(o=0.8,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 14 TYR OH : rot -122:sc= 0.981 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0406 USER MOD Single : A 21 ASN : amide:sc= 0.952 K(o=0.95,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.374 -0.621 0.665 1.00 0.00 N ATOM 2 CA GLY A 1 1.438 -0.695 -0.348 1.00 0.00 C ATOM 3 C GLY A 1 2.817 -1.031 0.204 1.00 0.00 C ATOM 4 O GLY A 1 3.342 -2.118 -0.043 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.529 -0.388 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.165 -1.446 -1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.493 0.261 -0.869 1.00 0.00 H new ATOM 8 N LEU A 2 3.407 -0.078 0.932 1.00 0.00 N ATOM 9 CA LEU A 2 4.793 -0.036 1.420 1.00 0.00 C ATOM 10 C LEU A 2 5.832 0.090 0.291 1.00 0.00 C ATOM 11 O LEU A 2 6.540 1.090 0.257 1.00 0.00 O ATOM 12 CB LEU A 2 5.039 -1.189 2.418 1.00 0.00 C ATOM 13 CG LEU A 2 6.359 -1.172 3.209 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.583 -1.590 2.394 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.644 0.156 3.907 1.00 0.00 C ATOM 0 H LEU A 2 2.888 0.752 1.219 1.00 0.00 H new ATOM 0 HA LEU A 2 4.938 0.888 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.217 -1.196 3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.989 -2.128 1.867 1.00 0.00 H new ATOM 0 HG LEU A 2 6.191 -1.930 3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.471 -1.551 3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.445 -2.606 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.707 -0.911 1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.591 0.089 4.443 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.702 0.952 3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.842 0.376 4.612 1.00 0.00 H new ATOM 27 N SER A 3 5.920 -0.884 -0.619 1.00 0.00 N ATOM 28 CA SER A 3 6.628 -0.791 -1.913 1.00 0.00 C ATOM 29 C SER A 3 6.188 -1.900 -2.902 1.00 0.00 C ATOM 30 O SER A 3 5.126 -2.482 -2.697 1.00 0.00 O ATOM 31 CB SER A 3 8.153 -0.734 -1.734 1.00 0.00 C ATOM 32 OG SER A 3 8.783 -0.284 -2.923 1.00 0.00 O ATOM 0 H SER A 3 5.486 -1.796 -0.476 1.00 0.00 H new ATOM 0 HA SER A 3 6.335 0.156 -2.365 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.402 -0.066 -0.910 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.530 -1.722 -1.469 1.00 0.00 H new ATOM 0 HG SER A 3 8.257 0.442 -3.317 1.00 0.00 H new ATOM 38 N GLN A 4 6.950 -2.185 -3.965 1.00 0.00 N ATOM 39 CA GLN A 4 6.593 -3.000 -5.144 1.00 0.00 C ATOM 40 C GLN A 4 6.459 -4.512 -4.894 1.00 0.00 C ATOM 41 O GLN A 4 7.447 -5.203 -4.643 1.00 0.00 O ATOM 42 CB GLN A 4 7.570 -2.723 -6.313 1.00 0.00 C ATOM 43 CG GLN A 4 7.674 -1.210 -6.549 1.00 0.00 C ATOM 44 CD GLN A 4 8.114 -0.714 -7.914 1.00 0.00 C ATOM 45 OE1 GLN A 4 8.785 -1.373 -8.695 1.00 0.00 O ATOM 46 NE2 GLN A 4 7.737 0.506 -8.233 1.00 0.00 N ATOM 0 H GLN A 4 7.903 -1.828 -4.033 1.00 0.00 H new ATOM 0 HA GLN A 4 5.586 -2.677 -5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.553 -3.134 -6.084 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.220 -3.219 -7.218 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.697 -0.775 -6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.368 -0.807 -5.811 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.177 1.054 -7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.005 0.903 -9.133 1.00 0.00 H new ATOM 55 N GLY A 5 5.234 -5.032 -5.009 1.00 0.00 N ATOM 56 CA GLY A 5 4.904 -6.467 -5.026 1.00 0.00 C ATOM 57 C GLY A 5 3.610 -6.842 -5.773 1.00 0.00 C ATOM 58 O GLY A 5 3.442 -8.005 -6.126 1.00 0.00 O ATOM 0 H GLY A 5 4.407 -4.442 -5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.734 -7.007 -5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.822 -6.815 -3.996 1.00 0.00 H new ATOM 62 N VAL A 6 2.742 -5.870 -6.089 1.00 0.00 N ATOM 63 CA VAL A 6 1.514 -5.985 -6.908 1.00 0.00 C ATOM 64 C VAL A 6 0.378 -6.846 -6.298 1.00 0.00 C ATOM 65 O VAL A 6 -0.606 -7.118 -6.981 1.00 0.00 O ATOM 66 CB VAL A 6 1.830 -6.341 -8.390 1.00 0.00 C ATOM 67 CG1 VAL A 6 0.792 -5.752 -9.364 1.00 0.00 C ATOM 68 CG2 VAL A 6 3.180 -5.786 -8.893 1.00 0.00 C ATOM 0 H VAL A 6 2.884 -4.915 -5.759 1.00 0.00 H new ATOM 0 HA VAL A 6 1.088 -4.982 -6.900 1.00 0.00 H new ATOM 0 HB VAL A 6 1.833 -7.431 -8.383 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.055 -6.027 -10.386 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.196 -6.146 -9.125 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.782 -4.666 -9.272 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.328 -6.076 -9.933 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.178 -4.699 -8.816 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.989 -6.191 -8.285 1.00 0.00 H new ATOM 78 N GLU A 7 0.438 -7.236 -5.016 1.00 0.00 N ATOM 79 CA GLU A 7 -0.700 -7.874 -4.312 1.00 0.00 C ATOM 80 C GLU A 7 -0.874 -7.421 -2.834 1.00 0.00 C ATOM 81 O GLU A 7 -1.854 -6.726 -2.545 1.00 0.00 O ATOM 82 CB GLU A 7 -0.684 -9.407 -4.532 1.00 0.00 C ATOM 83 CG GLU A 7 -1.787 -10.152 -3.759 1.00 0.00 C ATOM 84 CD GLU A 7 -1.659 -11.676 -3.902 1.00 0.00 C ATOM 85 OE1 GLU A 7 -0.837 -12.256 -3.155 1.00 0.00 O ATOM 86 OE2 GLU A 7 -2.403 -12.256 -4.726 1.00 0.00 O ATOM 0 H GLU A 7 1.269 -7.122 -4.435 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.617 -7.505 -4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.795 -9.614 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.287 -9.799 -4.230 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.737 -9.881 -2.704 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.764 -9.834 -4.124 1.00 0.00 H new ATOM 93 N PRO A 8 -0.001 -7.779 -1.867 1.00 0.00 N ATOM 94 CA PRO A 8 -0.243 -7.532 -0.438 1.00 0.00 C ATOM 95 C PRO A 8 -0.071 -6.065 0.022 1.00 0.00 C ATOM 96 O PRO A 8 0.930 -5.687 0.628 1.00 0.00 O ATOM 97 CB PRO A 8 0.682 -8.512 0.300 1.00 0.00 C ATOM 98 CG PRO A 8 1.845 -8.675 -0.673 1.00 0.00 C ATOM 99 CD PRO A 8 1.142 -8.668 -2.022 1.00 0.00 C ATOM 0 HA PRO A 8 -1.294 -7.703 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.010 -8.114 1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.187 -9.462 0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.565 -7.862 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.390 -9.603 -0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.809 -8.315 -2.809 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.822 -9.672 -2.302 1.00 0.00 H new ATOM 107 N ASP A 9 -1.100 -5.239 -0.172 1.00 0.00 N ATOM 108 CA ASP A 9 -1.375 -4.026 0.624 1.00 0.00 C ATOM 109 C ASP A 9 -2.892 -3.779 0.659 1.00 0.00 C ATOM 110 O ASP A 9 -3.531 -4.174 1.634 1.00 0.00 O ATOM 111 CB ASP A 9 -0.548 -2.843 0.081 1.00 0.00 C ATOM 112 CG ASP A 9 -0.627 -1.497 0.825 1.00 0.00 C ATOM 113 OD1 ASP A 9 -1.761 -1.039 1.104 1.00 0.00 O ATOM 0 H ASP A 9 -1.790 -5.394 -0.907 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.060 -4.153 1.660 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.498 -3.150 0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.852 -2.671 -0.952 1.00 0.00 H new ATOM 118 N ILE A 10 -3.429 -3.191 -0.421 1.00 0.00 N ATOM 119 CA ILE A 10 -4.799 -2.734 -0.769 1.00 0.00 C ATOM 120 C ILE A 10 -4.789 -1.277 -1.272 1.00 0.00 C ATOM 121 O ILE A 10 -5.689 -0.878 -2.007 1.00 0.00 O ATOM 122 CB ILE A 10 -5.870 -2.939 0.341 1.00 0.00 C ATOM 123 CG1 ILE A 10 -7.333 -2.868 -0.156 1.00 0.00 C ATOM 124 CG2 ILE A 10 -5.723 -1.917 1.486 1.00 0.00 C ATOM 125 CD1 ILE A 10 -7.694 -3.934 -1.198 1.00 0.00 C ATOM 0 H ILE A 10 -2.810 -2.989 -1.206 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.112 -3.393 -1.579 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.675 -3.952 0.693 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.001 -2.971 0.699 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.512 -1.882 -0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.492 -2.099 2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.738 -2.021 1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.835 -0.908 1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.736 -3.815 -1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.053 -3.820 -2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.550 -4.926 -0.769 1.00 0.00 H new ATOM 137 N GLY A 11 -3.762 -0.502 -0.906 1.00 0.00 N ATOM 138 CA GLY A 11 -3.570 0.895 -1.294 1.00 0.00 C ATOM 139 C GLY A 11 -3.711 1.854 -0.111 1.00 0.00 C ATOM 140 O GLY A 11 -4.583 2.723 -0.116 1.00 0.00 O ATOM 0 H GLY A 11 -3.012 -0.848 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.582 1.013 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.298 1.159 -2.061 1.00 0.00 H new ATOM 144 N GLN A 12 -2.885 1.679 0.927 1.00 0.00 N ATOM 145 CA GLN A 12 -2.841 2.571 2.097 1.00 0.00 C ATOM 146 C GLN A 12 -1.422 3.071 2.401 1.00 0.00 C ATOM 147 O GLN A 12 -1.152 4.259 2.249 1.00 0.00 O ATOM 148 CB GLN A 12 -3.487 1.902 3.320 1.00 0.00 C ATOM 149 CG GLN A 12 -4.994 1.646 3.134 1.00 0.00 C ATOM 150 CD GLN A 12 -5.736 1.182 4.389 1.00 0.00 C ATOM 151 OE1 GLN A 12 -6.954 1.192 4.449 1.00 0.00 O ATOM 152 NE2 GLN A 12 -5.083 0.750 5.446 1.00 0.00 N ATOM 0 H GLN A 12 -2.221 0.907 0.981 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.427 3.456 1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.984 0.955 3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.336 2.533 4.196 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.460 2.563 2.774 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.125 0.895 2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.063 0.724 5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.596 0.441 6.271 1.00 0.00 H new ATOM 161 N THR A 13 -0.502 2.195 2.826 1.00 0.00 N ATOM 162 CA THR A 13 0.883 2.580 3.191 1.00 0.00 C ATOM 163 C THR A 13 1.666 3.177 2.010 1.00 0.00 C ATOM 164 O THR A 13 2.581 3.968 2.209 1.00 0.00 O ATOM 165 CB THR A 13 1.652 1.370 3.760 1.00 0.00 C ATOM 166 OG1 THR A 13 0.848 0.671 4.672 1.00 0.00 O ATOM 167 CG2 THR A 13 2.931 1.734 4.510 1.00 0.00 C ATOM 0 H THR A 13 -0.689 1.198 2.929 1.00 0.00 H new ATOM 0 HA THR A 13 0.796 3.354 3.953 1.00 0.00 H new ATOM 0 HB THR A 13 1.917 0.776 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.345 -0.096 5.026 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.409 0.826 4.877 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.611 2.256 3.837 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.687 2.381 5.353 1.00 0.00 H new ATOM 175 N TYR A 14 1.309 2.781 0.783 1.00 0.00 N ATOM 176 CA TYR A 14 1.702 3.302 -0.534 1.00 0.00 C ATOM 177 C TYR A 14 0.746 2.648 -1.571 1.00 0.00 C ATOM 178 O TYR A 14 -0.296 2.132 -1.167 1.00 0.00 O ATOM 179 CB TYR A 14 3.205 3.029 -0.777 1.00 0.00 C ATOM 180 CG TYR A 14 3.912 3.671 -1.965 1.00 0.00 C ATOM 181 CD1 TYR A 14 3.299 4.605 -2.833 1.00 0.00 C ATOM 182 CD2 TYR A 14 5.230 3.256 -2.225 1.00 0.00 C ATOM 183 CE1 TYR A 14 3.931 4.954 -4.045 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.887 3.658 -3.398 1.00 0.00 C ATOM 185 CZ TYR A 14 5.206 4.433 -4.353 1.00 0.00 C ATOM 186 OH TYR A 14 5.745 4.590 -5.589 1.00 0.00 O ATOM 0 H TYR A 14 0.664 1.998 0.676 1.00 0.00 H new ATOM 0 HA TYR A 14 1.600 4.384 -0.616 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.740 3.334 0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.328 1.950 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.351 5.049 -2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.741 2.622 -1.516 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.439 5.620 -4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.915 3.372 -3.567 1.00 0.00 H new ATOM 0 HH TYR A 14 5.951 3.711 -5.970 1.00 0.00 H new ATOM 196 N PHE A 15 1.078 2.649 -2.866 1.00 0.00 N ATOM 197 CA PHE A 15 0.285 2.095 -3.974 1.00 0.00 C ATOM 198 C PHE A 15 1.213 1.351 -4.950 1.00 0.00 C ATOM 199 O PHE A 15 1.571 1.871 -6.007 1.00 0.00 O ATOM 200 CB PHE A 15 -0.493 3.225 -4.672 1.00 0.00 C ATOM 201 CG PHE A 15 -1.513 3.924 -3.795 1.00 0.00 C ATOM 202 CD1 PHE A 15 -2.807 3.389 -3.664 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.166 5.095 -3.093 1.00 0.00 C ATOM 204 CE1 PHE A 15 -3.748 4.020 -2.832 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.101 5.715 -2.245 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.392 5.173 -2.112 1.00 0.00 C ATOM 0 H PHE A 15 1.955 3.058 -3.190 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.442 1.379 -3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.218 3.965 -5.040 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.003 2.813 -5.543 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.078 2.493 -4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.179 5.518 -3.206 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.747 3.618 -2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.828 6.605 -1.697 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.110 5.643 -1.456 1.00 0.00 H new ATOM 216 N GLU A 16 1.672 0.173 -4.527 1.00 0.00 N ATOM 217 CA GLU A 16 2.512 -0.772 -5.291 1.00 0.00 C ATOM 218 C GLU A 16 2.664 -2.176 -4.630 1.00 0.00 C ATOM 219 O GLU A 16 3.180 -3.102 -5.256 1.00 0.00 O ATOM 220 CB GLU A 16 3.862 -0.137 -5.720 1.00 0.00 C ATOM 221 CG GLU A 16 4.572 0.758 -4.688 1.00 0.00 C ATOM 222 CD GLU A 16 5.980 1.204 -5.139 1.00 0.00 C ATOM 223 OE1 GLU A 16 6.126 1.876 -6.192 1.00 0.00 O ATOM 224 OE2 GLU A 16 6.961 0.881 -4.427 1.00 0.00 O ATOM 0 H GLU A 16 1.460 -0.174 -3.591 1.00 0.00 H new ATOM 0 HA GLU A 16 1.962 -0.977 -6.209 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.543 -0.942 -5.996 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.688 0.455 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.961 1.641 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.653 0.219 -3.744 1.00 0.00 H new ATOM 231 N GLU A 17 2.106 -2.377 -3.427 1.00 0.00 N ATOM 232 CA GLU A 17 1.541 -3.634 -2.889 1.00 0.00 C ATOM 233 C GLU A 17 2.520 -4.801 -2.569 1.00 0.00 C ATOM 234 O GLU A 17 2.467 -5.843 -3.219 1.00 0.00 O ATOM 235 CB GLU A 17 0.340 -4.056 -3.775 1.00 0.00 C ATOM 236 CG GLU A 17 -0.960 -3.223 -3.717 1.00 0.00 C ATOM 237 CD GLU A 17 -0.766 -1.704 -3.837 1.00 0.00 C ATOM 238 OE1 GLU A 17 -0.278 -1.087 -2.858 1.00 0.00 O ATOM 239 OE2 GLU A 17 -1.035 -1.141 -4.915 1.00 0.00 O ATOM 0 H GLU A 17 2.030 -1.615 -2.753 1.00 0.00 H new ATOM 0 HA GLU A 17 1.213 -3.395 -1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.681 -4.063 -4.810 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.085 -5.084 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.621 -3.554 -4.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.468 -3.436 -2.776 1.00 0.00 H new ATOM 246 N SER A 18 3.357 -4.703 -1.518 1.00 0.00 N ATOM 247 CA SER A 18 4.405 -5.717 -1.192 1.00 0.00 C ATOM 248 C SER A 18 4.417 -6.366 0.198 1.00 0.00 C ATOM 249 O SER A 18 5.124 -7.363 0.363 1.00 0.00 O ATOM 250 CB SER A 18 5.809 -5.145 -1.386 1.00 0.00 C ATOM 251 OG SER A 18 5.940 -3.970 -0.618 1.00 0.00 O ATOM 0 H SER A 18 3.334 -3.921 -0.864 1.00 0.00 H new ATOM 0 HA SER A 18 4.124 -6.503 -1.892 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.558 -5.877 -1.084 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.984 -4.927 -2.440 1.00 0.00 H new ATOM 0 HG SER A 18 6.839 -3.599 -0.738 1.00 0.00 H new ATOM 257 N ARG A 19 3.672 -5.879 1.202 1.00 0.00 N ATOM 258 CA ARG A 19 3.591 -6.563 2.515 1.00 0.00 C ATOM 259 C ARG A 19 2.423 -6.198 3.431 1.00 0.00 C ATOM 260 O ARG A 19 2.062 -7.020 4.269 1.00 0.00 O ATOM 261 CB ARG A 19 4.908 -6.396 3.310 1.00 0.00 C ATOM 262 CG ARG A 19 5.405 -4.946 3.472 1.00 0.00 C ATOM 263 CD ARG A 19 6.494 -4.852 4.554 1.00 0.00 C ATOM 264 NE ARG A 19 5.927 -4.963 5.916 1.00 0.00 N ATOM 265 CZ ARG A 19 5.654 -3.991 6.773 1.00 0.00 C ATOM 266 NH1 ARG A 19 5.942 -2.746 6.551 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.056 -4.258 7.891 1.00 0.00 N ATOM 0 H ARG A 19 3.120 -5.024 1.138 1.00 0.00 H new ATOM 0 HA ARG A 19 3.410 -7.598 2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.771 -6.828 4.301 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.687 -6.976 2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.800 -4.585 2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.569 -4.299 3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.228 -5.643 4.400 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.022 -3.904 4.456 1.00 0.00 H new ATOM 0 HE ARG A 19 5.720 -5.909 6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.401 -2.476 5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.709 -2.037 7.246 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.794 -5.219 8.113 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.847 -3.508 8.549 1.00 0.00 H new ATOM 281 N ILE A 20 1.931 -4.959 3.400 1.00 0.00 N ATOM 282 CA ILE A 20 1.111 -4.404 4.490 1.00 0.00 C ATOM 283 C ILE A 20 0.369 -3.139 4.036 1.00 0.00 C ATOM 284 O ILE A 20 0.757 -2.517 3.051 1.00 0.00 O ATOM 285 CB ILE A 20 2.036 -4.149 5.717 1.00 0.00 C ATOM 286 CG1 ILE A 20 1.498 -4.752 7.033 1.00 0.00 C ATOM 287 CG2 ILE A 20 2.507 -2.692 5.838 1.00 0.00 C ATOM 288 CD1 ILE A 20 0.302 -4.062 7.690 1.00 0.00 C ATOM 0 H ILE A 20 2.085 -4.312 2.627 1.00 0.00 H new ATOM 0 HA ILE A 20 0.336 -5.114 4.778 1.00 0.00 H new ATOM 0 HB ILE A 20 2.946 -4.713 5.512 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.223 -5.789 6.840 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.315 -4.768 7.754 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.147 -2.588 6.714 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.067 -2.415 4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.642 -2.037 5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.033 -4.592 8.604 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.564 -3.032 7.932 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.545 -4.069 7.003 1.00 0.00 H new ATOM 300 N ASN A 21 -0.653 -2.737 4.794 1.00 0.00 N ATOM 301 CA ASN A 21 -1.486 -1.538 4.612 1.00 0.00 C ATOM 302 C ASN A 21 -1.547 -0.623 5.861 1.00 0.00 C ATOM 303 O ASN A 21 -2.320 0.334 5.895 1.00 0.00 O ATOM 304 CB ASN A 21 -2.875 -1.996 4.143 1.00 0.00 C ATOM 305 CG ASN A 21 -3.493 -3.073 5.014 1.00 0.00 C ATOM 306 OD1 ASN A 21 -3.432 -3.045 6.235 1.00 0.00 O ATOM 307 ND2 ASN A 21 -4.061 -4.090 4.414 1.00 0.00 N ATOM 0 H ASN A 21 -0.944 -3.276 5.610 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.028 -0.903 3.854 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.542 -1.134 4.119 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.798 -2.368 3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.450 -4.855 4.965 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.114 -4.117 3.396 1.00 0.00 H new