USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0551 USER MOD Single : A 10 SER OG : rot 180:sc= -0.375 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -3.26! C(o=-3.3!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.431 1.053 -12.751 1.00 0.00 N ATOM 2 CA GLY A 1 15.090 1.313 -12.065 1.00 0.00 C ATOM 3 C GLY A 1 15.068 1.961 -10.723 1.00 0.00 C ATOM 4 O GLY A 1 14.501 1.443 -9.782 1.00 0.00 O ATOM 0 H1 GLY A 1 16.267 0.599 -13.672 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.929 1.955 -12.893 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.011 0.428 -12.155 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.494 1.931 -12.736 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.578 0.355 -11.974 1.00 0.00 H new ATOM 10 N SER A 2 15.681 3.107 -10.597 1.00 0.00 N ATOM 11 CA SER A 2 15.694 3.803 -9.279 1.00 0.00 C ATOM 12 C SER A 2 14.330 4.448 -9.026 1.00 0.00 C ATOM 13 O SER A 2 13.482 3.888 -8.359 1.00 0.00 O ATOM 14 CB SER A 2 16.774 4.886 -9.286 1.00 0.00 C ATOM 15 OG SER A 2 16.610 5.720 -8.148 1.00 0.00 O ATOM 0 H SER A 2 16.173 3.590 -11.349 1.00 0.00 H new ATOM 0 HA SER A 2 15.906 3.081 -8.491 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.764 4.429 -9.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.705 5.478 -10.198 1.00 0.00 H new ATOM 0 HG SER A 2 17.302 6.414 -8.149 1.00 0.00 H new ATOM 21 N GLU A 3 14.110 5.623 -9.551 1.00 0.00 N ATOM 22 CA GLU A 3 12.800 6.300 -9.338 1.00 0.00 C ATOM 23 C GLU A 3 11.666 5.312 -9.614 1.00 0.00 C ATOM 24 O GLU A 3 10.598 5.403 -9.043 1.00 0.00 O ATOM 25 CB GLU A 3 12.681 7.493 -10.290 1.00 0.00 C ATOM 26 CG GLU A 3 12.986 7.040 -11.720 1.00 0.00 C ATOM 27 CD GLU A 3 13.318 8.259 -12.581 1.00 0.00 C ATOM 28 OE1 GLU A 3 13.420 9.341 -12.029 1.00 0.00 O ATOM 29 OE2 GLU A 3 13.465 8.090 -13.782 1.00 0.00 O ATOM 0 H GLU A 3 14.780 6.142 -10.118 1.00 0.00 H new ATOM 0 HA GLU A 3 12.735 6.650 -8.308 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.677 7.915 -10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.373 8.280 -9.991 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.823 6.342 -11.721 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.129 6.510 -12.136 1.00 0.00 H new ATOM 36 N LYS A 4 11.889 4.366 -10.484 1.00 0.00 N ATOM 37 CA LYS A 4 10.822 3.372 -10.792 1.00 0.00 C ATOM 38 C LYS A 4 10.511 2.558 -9.535 1.00 0.00 C ATOM 39 O LYS A 4 9.394 2.534 -9.061 1.00 0.00 O ATOM 40 CB LYS A 4 11.304 2.436 -11.902 1.00 0.00 C ATOM 41 CG LYS A 4 10.651 2.836 -13.227 1.00 0.00 C ATOM 42 CD LYS A 4 11.147 4.224 -13.642 1.00 0.00 C ATOM 43 CE LYS A 4 11.536 4.203 -15.121 1.00 0.00 C ATOM 44 NZ LYS A 4 11.476 5.586 -15.671 1.00 0.00 N ATOM 0 H LYS A 4 12.763 4.238 -10.995 1.00 0.00 H new ATOM 0 HA LYS A 4 9.922 3.891 -11.121 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.389 2.487 -11.989 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.052 1.404 -11.657 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.893 2.106 -13.999 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.566 2.842 -13.123 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.368 4.967 -13.470 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.004 4.513 -13.033 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.541 3.797 -15.238 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.862 3.550 -15.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.741 5.571 -16.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.509 5.957 -15.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.136 6.196 -15.148 1.00 0.00 H new ATOM 58 N MET A 5 11.492 1.891 -8.991 1.00 0.00 N ATOM 59 CA MET A 5 11.251 1.082 -7.762 1.00 0.00 C ATOM 60 C MET A 5 10.652 1.977 -6.676 1.00 0.00 C ATOM 61 O MET A 5 9.975 1.515 -5.780 1.00 0.00 O ATOM 62 CB MET A 5 12.576 0.496 -7.270 1.00 0.00 C ATOM 63 CG MET A 5 12.469 -1.030 -7.212 1.00 0.00 C ATOM 64 SD MET A 5 11.903 -1.533 -5.568 1.00 0.00 S ATOM 65 CE MET A 5 10.915 -2.956 -6.091 1.00 0.00 C ATOM 0 H MET A 5 12.449 1.871 -9.344 1.00 0.00 H new ATOM 0 HA MET A 5 10.559 0.271 -7.988 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.386 0.789 -7.938 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.817 0.892 -6.284 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.774 -1.386 -7.972 1.00 0.00 H new ATOM 0 HG3 MET A 5 13.437 -1.482 -7.429 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.464 -3.427 -5.217 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.130 -2.624 -6.770 1.00 0.00 H new ATOM 0 HE3 MET A 5 11.555 -3.676 -6.601 1.00 0.00 H new ATOM 75 N SER A 6 10.893 3.259 -6.749 1.00 0.00 N ATOM 76 CA SER A 6 10.334 4.181 -5.721 1.00 0.00 C ATOM 77 C SER A 6 8.821 4.302 -5.916 1.00 0.00 C ATOM 78 O SER A 6 8.067 4.384 -4.968 1.00 0.00 O ATOM 79 CB SER A 6 10.980 5.559 -5.863 1.00 0.00 C ATOM 80 OG SER A 6 10.980 6.210 -4.598 1.00 0.00 O ATOM 0 H SER A 6 11.452 3.706 -7.476 1.00 0.00 H new ATOM 0 HA SER A 6 10.542 3.786 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.000 5.459 -6.233 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.433 6.156 -6.593 1.00 0.00 H new ATOM 0 HG SER A 6 11.395 7.093 -4.685 1.00 0.00 H new ATOM 86 N THR A 7 8.370 4.303 -7.142 1.00 0.00 N ATOM 87 CA THR A 7 6.906 4.409 -7.396 1.00 0.00 C ATOM 88 C THR A 7 6.264 3.044 -7.156 1.00 0.00 C ATOM 89 O THR A 7 5.066 2.926 -6.989 1.00 0.00 O ATOM 90 CB THR A 7 6.664 4.843 -8.845 1.00 0.00 C ATOM 91 OG1 THR A 7 7.909 5.144 -9.461 1.00 0.00 O ATOM 92 CG2 THR A 7 5.768 6.081 -8.866 1.00 0.00 C ATOM 0 H THR A 7 8.952 4.235 -7.977 1.00 0.00 H new ATOM 0 HA THR A 7 6.467 5.148 -6.726 1.00 0.00 H new ATOM 0 HB THR A 7 6.175 4.036 -9.390 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.757 5.420 -10.389 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.597 6.389 -9.898 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.814 5.848 -8.394 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.254 6.891 -8.322 1.00 0.00 H new ATOM 100 N ALA A 8 7.060 2.012 -7.128 1.00 0.00 N ATOM 101 CA ALA A 8 6.513 0.652 -6.891 1.00 0.00 C ATOM 102 C ALA A 8 6.372 0.437 -5.387 1.00 0.00 C ATOM 103 O ALA A 8 5.449 -0.199 -4.920 1.00 0.00 O ATOM 104 CB ALA A 8 7.470 -0.389 -7.472 1.00 0.00 C ATOM 0 H ALA A 8 8.071 2.055 -7.260 1.00 0.00 H new ATOM 0 HA ALA A 8 5.540 0.551 -7.372 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.070 -1.388 -7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.581 -0.223 -8.544 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.443 -0.299 -6.988 1.00 0.00 H new ATOM 110 N ILE A 9 7.280 0.978 -4.623 1.00 0.00 N ATOM 111 CA ILE A 9 7.199 0.819 -3.149 1.00 0.00 C ATOM 112 C ILE A 9 6.110 1.745 -2.609 1.00 0.00 C ATOM 113 O ILE A 9 5.480 1.464 -1.610 1.00 0.00 O ATOM 114 CB ILE A 9 8.543 1.184 -2.513 1.00 0.00 C ATOM 115 CG1 ILE A 9 8.910 2.622 -2.888 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.627 0.233 -3.022 1.00 0.00 C ATOM 117 CD1 ILE A 9 9.859 3.198 -1.837 1.00 0.00 C ATOM 0 H ILE A 9 8.074 1.523 -4.958 1.00 0.00 H new ATOM 0 HA ILE A 9 6.960 -0.216 -2.905 1.00 0.00 H new ATOM 0 HB ILE A 9 8.466 1.098 -1.429 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.382 2.643 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.010 3.233 -2.954 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.583 0.495 -2.568 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.367 -0.791 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.705 0.317 -4.106 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.120 4.222 -2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.370 3.191 -0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.764 2.592 -1.793 1.00 0.00 H new ATOM 129 N SER A 10 5.881 2.849 -3.266 1.00 0.00 N ATOM 130 CA SER A 10 4.829 3.792 -2.793 1.00 0.00 C ATOM 131 C SER A 10 3.451 3.200 -3.091 1.00 0.00 C ATOM 132 O SER A 10 2.582 3.175 -2.242 1.00 0.00 O ATOM 133 CB SER A 10 4.981 5.131 -3.517 1.00 0.00 C ATOM 134 OG SER A 10 4.513 4.999 -4.852 1.00 0.00 O ATOM 0 H SER A 10 6.377 3.138 -4.109 1.00 0.00 H new ATOM 0 HA SER A 10 4.933 3.950 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.417 5.905 -2.997 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.026 5.442 -3.515 1.00 0.00 H new ATOM 0 HG SER A 10 4.608 5.856 -5.318 1.00 0.00 H new ATOM 140 N VAL A 11 3.244 2.718 -4.286 1.00 0.00 N ATOM 141 CA VAL A 11 1.920 2.123 -4.624 1.00 0.00 C ATOM 142 C VAL A 11 1.680 0.896 -3.742 1.00 0.00 C ATOM 143 O VAL A 11 0.561 0.583 -3.389 1.00 0.00 O ATOM 144 CB VAL A 11 1.904 1.703 -6.095 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.650 0.871 -6.374 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.893 2.950 -6.983 1.00 0.00 C ATOM 0 H VAL A 11 3.931 2.710 -5.040 1.00 0.00 H new ATOM 0 HA VAL A 11 1.135 2.860 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 11 2.792 1.109 -6.312 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.638 0.571 -7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.655 -0.017 -5.743 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.237 1.466 -6.156 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.882 2.650 -8.031 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.005 3.544 -6.766 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.785 3.545 -6.786 1.00 0.00 H new ATOM 156 N LEU A 12 2.724 0.200 -3.382 1.00 0.00 N ATOM 157 CA LEU A 12 2.556 -1.006 -2.521 1.00 0.00 C ATOM 158 C LEU A 12 2.058 -0.578 -1.140 1.00 0.00 C ATOM 159 O LEU A 12 1.098 -1.114 -0.623 1.00 0.00 O ATOM 160 CB LEU A 12 3.900 -1.725 -2.379 1.00 0.00 C ATOM 161 CG LEU A 12 4.085 -2.699 -3.543 1.00 0.00 C ATOM 162 CD1 LEU A 12 5.577 -2.921 -3.791 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.422 -4.035 -3.200 1.00 0.00 C ATOM 0 H LEU A 12 3.686 0.414 -3.647 1.00 0.00 H new ATOM 0 HA LEU A 12 1.831 -1.680 -2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.713 -0.999 -2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.938 -2.263 -1.432 1.00 0.00 H new ATOM 0 HG LEU A 12 3.625 -2.284 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.709 -3.615 -4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.051 -1.970 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.037 -3.336 -2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.553 -4.730 -4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.882 -4.450 -2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.358 -3.878 -3.023 1.00 0.00 H new ATOM 175 N LEU A 13 2.700 0.387 -0.538 1.00 0.00 N ATOM 176 CA LEU A 13 2.257 0.848 0.806 1.00 0.00 C ATOM 177 C LEU A 13 0.845 1.419 0.700 1.00 0.00 C ATOM 178 O LEU A 13 0.092 1.435 1.654 1.00 0.00 O ATOM 179 CB LEU A 13 3.213 1.935 1.305 1.00 0.00 C ATOM 180 CG LEU A 13 4.494 1.302 1.868 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.860 0.040 1.076 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.636 2.314 1.758 1.00 0.00 C ATOM 0 H LEU A 13 3.511 0.874 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 13 2.260 0.011 1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.463 2.612 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.725 2.532 2.076 1.00 0.00 H new ATOM 0 HG LEU A 13 4.329 1.028 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.770 -0.397 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.047 -0.682 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.024 0.301 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.551 1.875 2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.786 2.581 0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.386 3.208 2.328 1.00 0.00 H new ATOM 194 N ALA A 14 0.482 1.887 -0.460 1.00 0.00 N ATOM 195 CA ALA A 14 -0.882 2.459 -0.644 1.00 0.00 C ATOM 196 C ALA A 14 -1.932 1.393 -0.324 1.00 0.00 C ATOM 197 O ALA A 14 -2.578 1.435 0.704 1.00 0.00 O ATOM 198 CB ALA A 14 -1.047 2.920 -2.093 1.00 0.00 C ATOM 0 H ALA A 14 1.072 1.899 -1.292 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.014 3.308 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.044 3.339 -2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.300 3.680 -2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.915 2.070 -2.762 1.00 0.00 H new ATOM 204 N GLN A 15 -2.107 0.438 -1.196 1.00 0.00 N ATOM 205 CA GLN A 15 -3.117 -0.627 -0.938 1.00 0.00 C ATOM 206 C GLN A 15 -2.676 -1.473 0.258 1.00 0.00 C ATOM 207 O GLN A 15 -3.435 -2.260 0.787 1.00 0.00 O ATOM 208 CB GLN A 15 -3.247 -1.520 -2.174 1.00 0.00 C ATOM 209 CG GLN A 15 -4.634 -2.165 -2.196 1.00 0.00 C ATOM 210 CD GLN A 15 -5.535 -1.404 -3.171 1.00 0.00 C ATOM 211 OE1 GLN A 15 -5.748 -0.218 -3.020 1.00 0.00 O ATOM 212 NE2 GLN A 15 -6.077 -2.043 -4.171 1.00 0.00 N ATOM 0 H GLN A 15 -1.596 0.349 -2.074 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.080 -0.166 -0.720 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.094 -0.931 -3.078 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.476 -2.291 -2.161 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.556 -3.210 -2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.069 -2.152 -1.197 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.898 -3.039 -4.297 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.680 -1.546 -4.827 1.00 0.00 H new ATOM 221 N ALA A 16 -1.455 -1.315 0.691 1.00 0.00 N ATOM 222 CA ALA A 16 -0.973 -2.109 1.856 1.00 0.00 C ATOM 223 C ALA A 16 -1.725 -1.666 3.112 1.00 0.00 C ATOM 224 O ALA A 16 -2.533 -2.395 3.654 1.00 0.00 O ATOM 225 CB ALA A 16 0.526 -1.875 2.050 1.00 0.00 C ATOM 0 H ALA A 16 -0.772 -0.672 0.290 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.152 -3.169 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.878 -2.456 2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.062 -2.186 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.708 -0.816 2.233 1.00 0.00 H new ATOM 231 N VAL A 17 -1.472 -0.473 3.574 1.00 0.00 N ATOM 232 CA VAL A 17 -2.179 0.021 4.788 1.00 0.00 C ATOM 233 C VAL A 17 -3.677 0.110 4.493 1.00 0.00 C ATOM 234 O VAL A 17 -4.504 -0.027 5.373 1.00 0.00 O ATOM 235 CB VAL A 17 -1.646 1.406 5.159 1.00 0.00 C ATOM 236 CG1 VAL A 17 -2.502 2.001 6.278 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.197 1.282 5.635 1.00 0.00 C ATOM 0 H VAL A 17 -0.806 0.181 3.163 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.009 -0.664 5.618 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.688 2.058 4.286 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.121 2.988 6.542 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.534 2.089 5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.461 1.351 7.152 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.185 2.268 5.900 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.155 0.630 6.508 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.413 0.859 4.837 1.00 0.00 H new ATOM 247 N PHE A 18 -4.030 0.334 3.257 1.00 0.00 N ATOM 248 CA PHE A 18 -5.473 0.427 2.899 1.00 0.00 C ATOM 249 C PHE A 18 -6.173 -0.877 3.281 1.00 0.00 C ATOM 250 O PHE A 18 -6.983 -0.916 4.187 1.00 0.00 O ATOM 251 CB PHE A 18 -5.608 0.656 1.392 1.00 0.00 C ATOM 252 CG PHE A 18 -6.644 1.724 1.135 1.00 0.00 C ATOM 253 CD1 PHE A 18 -6.300 3.076 1.255 1.00 0.00 C ATOM 254 CD2 PHE A 18 -7.947 1.362 0.777 1.00 0.00 C ATOM 255 CE1 PHE A 18 -7.260 4.066 1.016 1.00 0.00 C ATOM 256 CE2 PHE A 18 -8.907 2.352 0.538 1.00 0.00 C ATOM 257 CZ PHE A 18 -8.564 3.704 0.657 1.00 0.00 C ATOM 0 H PHE A 18 -3.381 0.457 2.480 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.931 1.258 3.435 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.648 0.957 0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.896 -0.271 0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.294 3.355 1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.212 0.319 0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.995 5.109 1.108 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.913 2.073 0.262 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.305 4.468 0.472 1.00 0.00 H new ATOM 267 N LEU A 19 -5.865 -1.947 2.601 1.00 0.00 N ATOM 268 CA LEU A 19 -6.512 -3.246 2.932 1.00 0.00 C ATOM 269 C LEU A 19 -6.318 -3.542 4.420 1.00 0.00 C ATOM 270 O LEU A 19 -7.042 -4.319 5.009 1.00 0.00 O ATOM 271 CB LEU A 19 -5.877 -4.362 2.099 1.00 0.00 C ATOM 272 CG LEU A 19 -4.460 -4.634 2.604 1.00 0.00 C ATOM 273 CD1 LEU A 19 -4.516 -5.609 3.780 1.00 0.00 C ATOM 274 CD2 LEU A 19 -3.627 -5.243 1.474 1.00 0.00 C ATOM 0 H LEU A 19 -5.195 -1.977 1.833 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.577 -3.191 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.479 -5.268 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.851 -4.075 1.048 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.003 -3.700 2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.506 -5.803 4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.111 -5.176 4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.971 -6.545 3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.616 -5.438 1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.083 -6.178 1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.588 -4.548 0.636 1.00 0.00 H new ATOM 286 N LEU A 20 -5.347 -2.922 5.036 1.00 0.00 N ATOM 287 CA LEU A 20 -5.115 -3.163 6.488 1.00 0.00 C ATOM 288 C LEU A 20 -6.322 -2.656 7.277 1.00 0.00 C ATOM 289 O LEU A 20 -6.848 -3.340 8.133 1.00 0.00 O ATOM 290 CB LEU A 20 -3.857 -2.417 6.939 1.00 0.00 C ATOM 291 CG LEU A 20 -3.387 -2.977 8.283 1.00 0.00 C ATOM 292 CD1 LEU A 20 -1.901 -3.326 8.201 1.00 0.00 C ATOM 293 CD2 LEU A 20 -3.603 -1.927 9.376 1.00 0.00 C ATOM 0 H LEU A 20 -4.706 -2.261 4.597 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.981 -4.230 6.666 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.070 -2.525 6.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.066 -1.351 7.030 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.958 -3.875 8.521 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.568 -3.725 9.159 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.745 -4.073 7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.329 -2.429 7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.268 -2.325 10.334 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.032 -1.030 9.137 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.662 -1.678 9.437 1.00 0.00 H new ATOM 305 N LEU A 21 -6.771 -1.466 6.989 1.00 0.00 N ATOM 306 CA LEU A 21 -7.953 -0.923 7.716 1.00 0.00 C ATOM 307 C LEU A 21 -9.168 -1.784 7.380 1.00 0.00 C ATOM 308 O LEU A 21 -9.968 -2.113 8.233 1.00 0.00 O ATOM 309 CB LEU A 21 -8.219 0.525 7.288 1.00 0.00 C ATOM 310 CG LEU A 21 -6.900 1.238 6.979 1.00 0.00 C ATOM 311 CD1 LEU A 21 -7.156 2.740 6.831 1.00 0.00 C ATOM 312 CD2 LEU A 21 -5.906 1.008 8.123 1.00 0.00 C ATOM 0 H LEU A 21 -6.372 -0.847 6.283 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.762 -0.940 8.789 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.863 0.539 6.408 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.749 1.054 8.080 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.486 0.840 6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.218 3.249 6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.861 2.911 6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.572 3.131 7.759 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.969 1.517 7.899 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.321 1.403 9.050 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.721 -0.060 8.235 1.00 0.00 H new ATOM 324 N THR A 22 -9.305 -2.160 6.138 1.00 0.00 N ATOM 325 CA THR A 22 -10.463 -3.009 5.741 1.00 0.00 C ATOM 326 C THR A 22 -10.376 -4.347 6.476 1.00 0.00 C ATOM 327 O THR A 22 -11.373 -4.993 6.731 1.00 0.00 O ATOM 328 CB THR A 22 -10.426 -3.255 4.230 1.00 0.00 C ATOM 329 OG1 THR A 22 -10.647 -2.028 3.547 1.00 0.00 O ATOM 330 CG2 THR A 22 -11.515 -4.258 3.849 1.00 0.00 C ATOM 0 H THR A 22 -8.666 -1.916 5.382 1.00 0.00 H new ATOM 0 HA THR A 22 -11.393 -2.504 6.001 1.00 0.00 H new ATOM 0 HB THR A 22 -9.452 -3.656 3.949 1.00 0.00 H new ATOM 0 HG1 THR A 22 -10.622 -2.183 2.580 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.488 -4.433 2.773 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.344 -5.198 4.374 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.490 -3.859 4.128 1.00 0.00 H new ATOM 338 N SER A 23 -9.189 -4.764 6.823 1.00 0.00 N ATOM 339 CA SER A 23 -9.034 -6.056 7.547 1.00 0.00 C ATOM 340 C SER A 23 -9.580 -5.906 8.968 1.00 0.00 C ATOM 341 O SER A 23 -10.299 -6.753 9.460 1.00 0.00 O ATOM 342 CB SER A 23 -7.552 -6.432 7.603 1.00 0.00 C ATOM 343 OG SER A 23 -7.365 -7.700 6.988 1.00 0.00 O ATOM 0 H SER A 23 -8.319 -4.265 6.636 1.00 0.00 H new ATOM 0 HA SER A 23 -9.586 -6.838 7.026 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.954 -5.676 7.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.212 -6.463 8.638 1.00 0.00 H new ATOM 0 HG SER A 23 -6.416 -7.943 7.021 1.00 0.00 H new ATOM 349 N GLN A 24 -9.249 -4.830 9.629 1.00 0.00 N ATOM 350 CA GLN A 24 -9.755 -4.620 11.014 1.00 0.00 C ATOM 351 C GLN A 24 -11.255 -4.330 10.959 1.00 0.00 C ATOM 352 O GLN A 24 -11.953 -4.415 11.950 1.00 0.00 O ATOM 353 CB GLN A 24 -9.031 -3.430 11.649 1.00 0.00 C ATOM 354 CG GLN A 24 -7.853 -3.931 12.487 1.00 0.00 C ATOM 355 CD GLN A 24 -6.798 -4.549 11.569 1.00 0.00 C ATOM 356 OE1 GLN A 24 -7.110 -5.377 10.736 1.00 0.00 O ATOM 357 NE2 GLN A 24 -5.552 -4.178 11.686 1.00 0.00 N ATOM 0 H GLN A 24 -8.650 -4.087 9.269 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.573 -5.514 11.610 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.676 -2.752 10.873 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.721 -2.864 12.275 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.419 -3.107 13.053 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.197 -4.669 13.212 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.290 -3.483 12.385 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.840 -4.583 11.078 1.00 0.00 H new ATOM 366 N ARG A 25 -11.755 -3.984 9.804 1.00 0.00 N ATOM 367 CA ARG A 25 -13.208 -3.683 9.679 1.00 0.00 C ATOM 368 C ARG A 25 -13.669 -3.984 8.251 1.00 0.00 C ATOM 369 O ARG A 25 -13.689 -5.149 7.890 1.00 0.00 O ATOM 370 CB ARG A 25 -13.447 -2.205 9.991 1.00 0.00 C ATOM 371 CG ARG A 25 -14.937 -1.971 10.248 1.00 0.00 C ATOM 372 CD ARG A 25 -15.255 -0.485 10.078 1.00 0.00 C ATOM 373 NE ARG A 25 -14.358 0.318 10.957 1.00 0.00 N ATOM 374 CZ ARG A 25 -14.812 0.815 12.074 1.00 0.00 C ATOM 375 NH1 ARG A 25 -15.070 0.028 13.082 1.00 0.00 N ATOM 376 NH2 ARG A 25 -15.008 2.100 12.185 1.00 0.00 N ATOM 377 OXT ARG A 25 -13.994 -3.045 7.545 1.00 0.00 O ATOM 0 H ARG A 25 -11.219 -3.897 8.941 1.00 0.00 H new ATOM 0 HA ARG A 25 -13.771 -4.300 10.380 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.866 -1.908 10.864 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.110 -1.588 9.158 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.534 -2.563 9.555 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.199 -2.297 11.254 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.121 -0.190 9.037 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -16.298 -0.294 10.332 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.388 0.479 10.685 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.917 -0.977 12.997 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.425 0.418 13.955 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.806 2.717 11.398 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.363 2.488 13.059 1.00 0.00 H new TER 391 ARG A 25