USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 26 THR OG1 : rot 180:sc= 0.00184 USER MOD Set 1.2: A 28 THR OG1 : rot -29:sc= 0.485 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 108:sc= 1.03 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -72:sc= 1.16 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.848 K(o=-0.85,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -0.783 -21.566 -5.944 1.00 0.00 N ATOM 2 CA ALA A 2 -0.540 -22.674 -4.978 1.00 0.00 C ATOM 3 C ALA A 2 -0.668 -22.142 -3.552 1.00 0.00 C ATOM 4 O ALA A 2 -0.363 -22.821 -2.592 1.00 0.00 O ATOM 5 CB ALA A 2 0.867 -23.236 -5.190 1.00 0.00 C ATOM 0 HA ALA A 2 -1.274 -23.464 -5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.045 -24.047 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.958 -23.615 -6.208 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.602 -22.447 -5.030 1.00 0.00 H new ATOM 11 N VAL A 3 -1.124 -20.931 -3.415 1.00 0.00 N ATOM 12 CA VAL A 3 -1.291 -20.326 -2.062 1.00 0.00 C ATOM 13 C VAL A 3 0.019 -20.413 -1.274 1.00 0.00 C ATOM 14 O VAL A 3 0.266 -21.356 -0.551 1.00 0.00 O ATOM 15 CB VAL A 3 -2.390 -21.065 -1.300 1.00 0.00 C ATOM 16 CG1 VAL A 3 -2.719 -20.314 -0.006 1.00 0.00 C ATOM 17 CG2 VAL A 3 -3.646 -21.152 -2.170 1.00 0.00 C ATOM 0 H VAL A 3 -1.392 -20.325 -4.191 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.566 -19.278 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.044 -22.069 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.503 -20.845 0.534 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.827 -20.254 0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.062 -19.308 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.430 -21.679 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.988 -20.147 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.416 -21.692 -3.088 1.00 0.00 H new ATOM 27 N GLY A 4 0.840 -19.417 -1.398 1.00 0.00 N ATOM 28 CA GLY A 4 2.131 -19.393 -0.649 1.00 0.00 C ATOM 29 C GLY A 4 2.993 -18.202 -1.068 1.00 0.00 C ATOM 30 O GLY A 4 3.187 -17.274 -0.314 1.00 0.00 O ATOM 0 H GLY A 4 0.675 -18.605 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.932 -19.342 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.676 -20.320 -0.828 1.00 0.00 H new ATOM 34 N ILE A 5 3.529 -18.223 -2.256 1.00 0.00 N ATOM 35 CA ILE A 5 4.394 -17.099 -2.715 1.00 0.00 C ATOM 36 C ILE A 5 3.554 -15.830 -2.869 1.00 0.00 C ATOM 37 O ILE A 5 4.023 -14.732 -2.650 1.00 0.00 O ATOM 38 CB ILE A 5 5.056 -17.508 -4.040 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.923 -18.759 -3.813 1.00 0.00 C ATOM 40 CG2 ILE A 5 5.934 -16.356 -4.552 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.392 -19.320 -5.160 1.00 0.00 C ATOM 0 H ILE A 5 3.405 -18.975 -2.934 1.00 0.00 H new ATOM 0 HA ILE A 5 5.174 -16.886 -1.984 1.00 0.00 H new ATOM 0 HB ILE A 5 4.286 -17.730 -4.779 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.784 -18.508 -3.194 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.352 -19.515 -3.273 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.404 -16.646 -5.492 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.317 -15.472 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.705 -16.131 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.005 -20.205 -4.992 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.525 -19.588 -5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.980 -18.566 -5.684 1.00 0.00 H new ATOM 53 N GLY A 6 2.302 -15.980 -3.217 1.00 0.00 N ATOM 54 CA GLY A 6 1.419 -14.775 -3.348 1.00 0.00 C ATOM 55 C GLY A 6 1.517 -13.968 -2.042 1.00 0.00 C ATOM 56 O GLY A 6 1.439 -12.756 -2.030 1.00 0.00 O ATOM 0 H GLY A 6 1.853 -16.874 -3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.730 -14.166 -4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.388 -15.077 -3.533 1.00 0.00 H new ATOM 60 N ALA A 7 1.690 -14.662 -0.949 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -14.013 0.393 1.00 0.00 C ATOM 62 C ALA A 7 3.051 -13.124 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.088 -12.146 1.190 1.00 0.00 O ATOM 64 CB ALA A 7 1.975 -15.132 1.430 1.00 0.00 C ATOM 0 H ALA A 7 1.760 -15.679 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 7 0.915 -13.405 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.060 -14.696 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.110 -15.795 1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.877 -15.701 1.204 1.00 0.00 H new ATOM 70 N LEU A 8 4.080 -13.471 -0.260 1.00 0.00 N ATOM 71 CA LEU A 8 5.346 -12.680 -0.235 1.00 0.00 C ATOM 72 C LEU A 8 5.188 -11.400 -1.060 1.00 0.00 C ATOM 73 O LEU A 8 5.495 -10.321 -0.590 1.00 0.00 O ATOM 74 CB LEU A 8 6.481 -13.549 -0.809 1.00 0.00 C ATOM 75 CG LEU A 8 7.784 -12.739 -0.995 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.162 -12.005 0.306 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.914 -13.704 -1.387 1.00 0.00 C ATOM 0 H LEU A 8 4.096 -14.281 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 8 5.583 -12.395 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.668 -14.390 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.171 -13.965 -1.768 1.00 0.00 H new ATOM 0 HG LEU A 8 7.633 -11.995 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.082 -11.441 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.360 -11.321 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.312 -12.732 1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.840 -13.145 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.049 -14.445 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.656 -14.207 -2.319 1.00 0.00 H new ATOM 89 N PHE A 9 4.670 -11.493 -2.263 1.00 0.00 N ATOM 90 CA PHE A 9 4.477 -10.225 -3.034 1.00 0.00 C ATOM 91 C PHE A 9 3.451 -9.384 -2.256 1.00 0.00 C ATOM 92 O PHE A 9 3.652 -8.204 -2.064 1.00 0.00 O ATOM 93 CB PHE A 9 3.967 -10.482 -4.472 1.00 0.00 C ATOM 94 CG PHE A 9 4.272 -9.295 -5.376 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.605 -8.985 -5.676 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.236 -8.519 -5.921 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.903 -7.904 -6.515 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.535 -7.440 -6.761 1.00 0.00 C ATOM 99 CZ PHE A 9 4.869 -7.132 -7.058 1.00 0.00 C ATOM 0 H PHE A 9 4.383 -12.354 -2.728 1.00 0.00 H new ATOM 0 HA PHE A 9 5.433 -9.711 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.436 -11.380 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.892 -10.664 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.404 -9.581 -5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.207 -8.755 -5.692 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.931 -7.666 -6.743 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.737 -6.845 -7.180 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.100 -6.299 -7.706 1.00 0.00 H new ATOM 109 N LEU A 10 2.357 -9.950 -1.817 1.00 0.00 N ATOM 110 CA LEU A 10 1.347 -9.130 -1.082 1.00 0.00 C ATOM 111 C LEU A 10 1.998 -8.457 0.133 1.00 0.00 C ATOM 112 O LEU A 10 1.766 -7.298 0.413 1.00 0.00 O ATOM 113 CB LEU A 10 0.195 -10.050 -0.633 1.00 0.00 C ATOM 114 CG LEU A 10 -0.805 -9.307 0.281 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.297 -8.009 -0.388 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.000 -10.230 0.555 1.00 0.00 C ATOM 0 H LEU A 10 2.120 -10.935 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 10 0.957 -8.349 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.328 -10.433 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.602 -10.911 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.308 -9.043 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.000 -7.503 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.447 -7.355 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.793 -8.250 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.715 -9.718 1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.482 -10.490 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.653 -11.138 1.048 1.00 0.00 H new ATOM 128 N GLY A 11 2.797 -9.181 0.865 1.00 0.00 N ATOM 129 CA GLY A 11 3.447 -8.597 2.073 1.00 0.00 C ATOM 130 C GLY A 11 4.187 -7.302 1.725 1.00 0.00 C ATOM 131 O GLY A 11 4.084 -6.324 2.439 1.00 0.00 O ATOM 0 H GLY A 11 3.029 -10.157 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.694 -8.396 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.146 -9.317 2.498 1.00 0.00 H new ATOM 135 N PHE A 12 4.950 -7.266 0.659 1.00 0.00 N ATOM 136 CA PHE A 12 5.706 -6.019 0.302 1.00 0.00 C ATOM 137 C PHE A 12 4.886 -5.077 -0.586 1.00 0.00 C ATOM 138 O PHE A 12 4.988 -3.870 -0.470 1.00 0.00 O ATOM 139 CB PHE A 12 6.991 -6.383 -0.453 1.00 0.00 C ATOM 140 CG PHE A 12 7.822 -5.135 -0.680 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.638 -4.367 -1.839 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.778 -4.745 0.269 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.405 -3.215 -2.047 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.544 -3.592 0.060 1.00 0.00 C ATOM 145 CZ PHE A 12 9.358 -2.828 -1.098 1.00 0.00 C ATOM 0 H PHE A 12 5.083 -8.048 0.018 1.00 0.00 H new ATOM 0 HA PHE A 12 5.932 -5.510 1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.564 -7.114 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.744 -6.846 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.903 -4.665 -2.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.923 -5.335 1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.261 -2.625 -2.940 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.279 -3.292 0.792 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.950 -1.939 -1.259 1.00 0.00 H new ATOM 155 N LEU A 13 4.074 -5.595 -1.471 1.00 0.00 N ATOM 156 CA LEU A 13 3.263 -4.697 -2.349 1.00 0.00 C ATOM 157 C LEU A 13 2.256 -3.925 -1.477 1.00 0.00 C ATOM 158 O LEU A 13 1.716 -2.913 -1.874 1.00 0.00 O ATOM 159 CB LEU A 13 2.535 -5.552 -3.425 1.00 0.00 C ATOM 160 CG LEU A 13 2.420 -4.813 -4.786 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.687 -3.472 -4.610 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.822 -4.577 -5.419 1.00 0.00 C ATOM 0 H LEU A 13 3.937 -6.594 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 13 3.904 -3.979 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.074 -6.489 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.538 -5.809 -3.068 1.00 0.00 H new ATOM 0 HG LEU A 13 1.844 -5.446 -5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.615 -2.967 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.685 -3.653 -4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.240 -2.844 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.709 -4.058 -6.371 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.428 -3.971 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.312 -5.536 -5.585 1.00 0.00 H new ATOM 174 N GLY A 14 2.004 -4.397 -0.286 1.00 0.00 N ATOM 175 CA GLY A 14 1.039 -3.699 0.613 1.00 0.00 C ATOM 176 C GLY A 14 1.663 -2.405 1.134 1.00 0.00 C ATOM 177 O GLY A 14 1.010 -1.386 1.238 1.00 0.00 O ATOM 0 H GLY A 14 2.426 -5.239 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.118 -3.478 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.771 -4.347 1.448 1.00 0.00 H new ATOM 181 N ALA A 15 2.922 -2.443 1.471 1.00 0.00 N ATOM 182 CA ALA A 15 3.632 -1.246 2.005 1.00 0.00 C ATOM 183 C ALA A 15 3.510 -0.090 1.009 1.00 0.00 C ATOM 184 O ALA A 15 3.507 1.067 1.376 1.00 0.00 O ATOM 185 CB ALA A 15 5.104 -1.633 2.159 1.00 0.00 C ATOM 0 H ALA A 15 3.504 -3.277 1.396 1.00 0.00 H new ATOM 0 HA ALA A 15 3.206 -0.931 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.665 -0.783 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.189 -2.472 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.508 -1.920 1.188 1.00 0.00 H new ATOM 191 N ALA A 16 3.447 -0.405 -0.257 1.00 0.00 N ATOM 192 CA ALA A 16 3.370 0.639 -1.316 1.00 0.00 C ATOM 193 C ALA A 16 2.098 1.476 -1.176 1.00 0.00 C ATOM 194 O ALA A 16 2.147 2.690 -1.184 1.00 0.00 O ATOM 195 CB ALA A 16 3.406 -0.074 -2.670 1.00 0.00 C ATOM 0 H ALA A 16 3.446 -1.363 -0.607 1.00 0.00 H new ATOM 0 HA ALA A 16 4.210 1.327 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.351 0.663 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.334 -0.639 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.558 -0.755 -2.745 1.00 0.00 H new ATOM 201 N GLY A 17 0.957 0.853 -1.066 1.00 0.00 N ATOM 202 CA GLY A 17 -0.306 1.635 -0.947 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.408 0.371 1.00 0.00 C ATOM 204 O GLY A 17 -0.842 3.518 0.454 1.00 0.00 O ATOM 0 H GLY A 17 0.845 -0.161 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.386 2.331 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.161 0.962 -1.010 1.00 0.00 H new ATOM 208 N SER A 18 0.102 1.766 1.409 1.00 0.00 N ATOM 209 CA SER A 18 0.071 2.353 2.780 1.00 0.00 C ATOM 210 C SER A 18 1.065 3.506 2.944 1.00 0.00 C ATOM 211 O SER A 18 0.909 4.374 3.780 1.00 0.00 O ATOM 212 CB SER A 18 0.489 1.248 3.746 1.00 0.00 C ATOM 213 OG SER A 18 0.655 1.798 5.046 1.00 0.00 O ATOM 0 H SER A 18 0.510 0.832 1.363 1.00 0.00 H new ATOM 0 HA SER A 18 -0.930 2.740 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.265 0.461 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.419 0.789 3.411 1.00 0.00 H new ATOM 0 HG SER A 18 0.922 1.090 5.669 1.00 0.00 H new ATOM 219 N THR A 19 2.088 3.505 2.131 1.00 0.00 N ATOM 220 CA THR A 19 3.134 4.571 2.178 1.00 0.00 C ATOM 221 C THR A 19 2.718 5.723 1.263 1.00 0.00 C ATOM 222 O THR A 19 2.912 6.882 1.570 1.00 0.00 O ATOM 223 CB THR A 19 4.451 3.959 1.693 1.00 0.00 C ATOM 224 OG1 THR A 19 4.762 2.823 2.487 1.00 0.00 O ATOM 225 CG2 THR A 19 5.573 4.991 1.813 1.00 0.00 C ATOM 0 H THR A 19 2.247 2.792 1.419 1.00 0.00 H new ATOM 0 HA THR A 19 3.254 4.956 3.191 1.00 0.00 H new ATOM 0 HB THR A 19 4.350 3.659 0.650 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.627 2.008 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.509 4.553 1.467 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.333 5.862 1.203 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.678 5.295 2.854 1.00 0.00 H new ATOM 233 N MET A 20 2.158 5.401 0.126 1.00 0.00 N ATOM 234 CA MET A 20 1.727 6.444 -0.852 1.00 0.00 C ATOM 235 C MET A 20 0.405 7.070 -0.406 1.00 0.00 C ATOM 236 O MET A 20 -0.005 8.101 -0.902 1.00 0.00 O ATOM 237 CB MET A 20 1.557 5.769 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.906 5.224 -2.701 1.00 0.00 C ATOM 239 SD MET A 20 3.991 6.603 -3.145 1.00 0.00 S ATOM 240 CE MET A 20 5.422 5.612 -3.643 1.00 0.00 C ATOM 0 H MET A 20 1.978 4.442 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.473 7.237 -0.913 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.833 4.958 -2.142 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.163 6.484 -2.938 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.368 4.621 -1.920 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.758 4.572 -3.562 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.229 6.272 -3.962 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.758 5.009 -2.800 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.142 4.957 -4.468 1.00 0.00 H new ATOM 250 N GLY A 21 -0.265 6.451 0.525 1.00 0.00 N ATOM 251 CA GLY A 21 -1.564 7.004 1.007 1.00 0.00 C ATOM 252 C GLY A 21 -1.319 8.299 1.781 1.00 0.00 C ATOM 253 O GLY A 21 -2.097 9.230 1.714 1.00 0.00 O ATOM 0 H GLY A 21 0.030 5.584 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.225 7.194 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.065 6.277 1.646 1.00 0.00 H new ATOM 257 N ALA A 22 -0.244 8.367 2.519 1.00 0.00 N ATOM 258 CA ALA A 22 0.050 9.604 3.299 1.00 0.00 C ATOM 259 C ALA A 22 0.459 10.724 2.340 1.00 0.00 C ATOM 260 O ALA A 22 0.490 11.883 2.702 1.00 0.00 O ATOM 261 CB ALA A 22 1.193 9.331 4.278 1.00 0.00 C ATOM 0 H ALA A 22 0.443 7.620 2.616 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.839 9.904 3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.408 10.235 4.848 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.904 8.532 4.961 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.083 9.031 3.724 1.00 0.00 H new ATOM 267 N ALA A 23 0.774 10.387 1.117 1.00 0.00 N ATOM 268 CA ALA A 23 1.182 11.433 0.136 1.00 0.00 C ATOM 269 C ALA A 23 -0.039 12.267 -0.255 1.00 0.00 C ATOM 270 O ALA A 23 0.076 13.416 -0.630 1.00 0.00 O ATOM 271 CB ALA A 23 1.761 10.762 -1.111 1.00 0.00 C ATOM 0 H ALA A 23 0.766 9.433 0.756 1.00 0.00 H new ATOM 0 HA ALA A 23 1.936 12.080 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.060 11.525 -1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.630 10.165 -0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.006 10.116 -1.560 1.00 0.00 H new ATOM 277 N SER A 24 -1.208 11.693 -0.168 1.00 0.00 N ATOM 278 CA SER A 24 -2.450 12.442 -0.532 1.00 0.00 C ATOM 279 C SER A 24 -2.860 13.339 0.635 1.00 0.00 C ATOM 280 O SER A 24 -3.998 13.753 0.745 1.00 0.00 O ATOM 281 CB SER A 24 -3.573 11.448 -0.827 1.00 0.00 C ATOM 282 OG SER A 24 -3.876 10.718 0.354 1.00 0.00 O ATOM 0 H SER A 24 -1.359 10.733 0.141 1.00 0.00 H new ATOM 0 HA SER A 24 -2.263 13.054 -1.415 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.459 11.977 -1.179 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.271 10.766 -1.622 1.00 0.00 H new ATOM 0 HG SER A 24 -3.152 10.085 0.542 1.00 0.00 H new ATOM 288 N MET A 25 -1.941 13.644 1.508 1.00 0.00 N ATOM 289 CA MET A 25 -2.267 14.517 2.674 1.00 0.00 C ATOM 290 C MET A 25 -3.462 13.921 3.441 1.00 0.00 C ATOM 291 O MET A 25 -3.501 12.738 3.717 1.00 0.00 O ATOM 292 CB MET A 25 -2.599 15.936 2.163 1.00 0.00 C ATOM 293 CG MET A 25 -2.428 16.969 3.288 1.00 0.00 C ATOM 294 SD MET A 25 -3.160 18.542 2.775 1.00 0.00 S ATOM 295 CE MET A 25 -3.106 19.355 4.391 1.00 0.00 C ATOM 0 H MET A 25 -0.973 13.325 1.465 1.00 0.00 H new ATOM 0 HA MET A 25 -1.415 14.575 3.351 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.947 16.189 1.327 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.622 15.964 1.789 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.907 16.613 4.200 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.371 17.104 3.515 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.518 20.361 4.306 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.694 18.781 5.107 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.073 19.414 4.734 1.00 0.00 H new ATOM 305 N THR A 26 -4.436 14.725 3.780 1.00 0.00 N ATOM 306 CA THR A 26 -5.623 14.200 4.521 1.00 0.00 C ATOM 307 C THR A 26 -6.543 13.461 3.546 1.00 0.00 C ATOM 308 O THR A 26 -6.376 13.531 2.345 1.00 0.00 O ATOM 309 CB THR A 26 -6.388 15.369 5.155 1.00 0.00 C ATOM 310 OG1 THR A 26 -6.671 16.341 4.159 1.00 0.00 O ATOM 311 CG2 THR A 26 -5.540 16.001 6.261 1.00 0.00 C ATOM 0 H THR A 26 -4.461 15.724 3.576 1.00 0.00 H new ATOM 0 HA THR A 26 -5.291 13.516 5.302 1.00 0.00 H new ATOM 0 HB THR A 26 -7.321 15.002 5.583 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.161 17.088 4.561 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.086 16.831 6.709 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.324 15.254 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.605 16.368 5.838 1.00 0.00 H new ATOM 319 N LEU A 27 -7.516 12.753 4.054 1.00 0.00 N ATOM 320 CA LEU A 27 -8.447 12.012 3.157 1.00 0.00 C ATOM 321 C LEU A 27 -9.286 13.023 2.366 1.00 0.00 C ATOM 322 O LEU A 27 -10.112 13.723 2.917 1.00 0.00 O ATOM 323 CB LEU A 27 -9.355 11.108 4.012 1.00 0.00 C ATOM 324 CG LEU A 27 -10.498 10.492 3.174 1.00 0.00 C ATOM 325 CD1 LEU A 27 -9.943 9.820 1.904 1.00 0.00 C ATOM 326 CD2 LEU A 27 -11.234 9.448 4.028 1.00 0.00 C ATOM 0 H LEU A 27 -7.706 12.656 5.052 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.888 11.390 2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.760 10.311 4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.777 11.688 4.833 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.184 11.284 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.765 9.393 1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.423 10.562 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.248 9.029 2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.043 9.007 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.536 8.667 4.329 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.646 9.929 4.915 1.00 0.00 H new ATOM 338 N THR A 28 -9.080 13.101 1.078 1.00 0.00 N ATOM 339 CA THR A 28 -9.864 14.065 0.248 1.00 0.00 C ATOM 340 C THR A 28 -9.711 13.701 -1.231 1.00 0.00 C ATOM 341 O THR A 28 -8.732 13.108 -1.636 1.00 0.00 O ATOM 342 CB THR A 28 -9.336 15.484 0.480 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.359 15.776 1.871 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.214 16.490 -0.268 1.00 0.00 C ATOM 0 H THR A 28 -8.402 12.539 0.563 1.00 0.00 H new ATOM 0 HA THR A 28 -10.916 14.018 0.529 1.00 0.00 H new ATOM 0 HB THR A 28 -8.313 15.554 0.110 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.078 15.267 2.300 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.835 17.498 -0.101 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.194 16.267 -1.335 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.238 16.422 0.098 1.00 0.00 H new ATOM 352 N VAL A 29 -10.674 14.050 -2.040 1.00 0.00 N ATOM 353 CA VAL A 29 -10.585 13.724 -3.491 1.00 0.00 C ATOM 354 C VAL A 29 -9.328 14.366 -4.083 1.00 0.00 C ATOM 355 O VAL A 29 -8.437 14.784 -3.370 1.00 0.00 O ATOM 356 CB VAL A 29 -11.825 14.256 -4.216 1.00 0.00 C ATOM 357 CG1 VAL A 29 -13.065 13.519 -3.712 1.00 0.00 C ATOM 358 CG2 VAL A 29 -11.982 15.757 -3.946 1.00 0.00 C ATOM 0 H VAL A 29 -11.519 14.547 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 29 -10.532 12.642 -3.616 1.00 0.00 H new ATOM 0 HB VAL A 29 -11.711 14.093 -5.288 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -13.948 13.897 -4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -12.959 12.452 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -13.174 13.681 -2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -12.866 16.129 -4.464 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.092 15.924 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -11.100 16.286 -4.307 1.00 0.00 H new ATOM 368 N GLN A 30 -9.248 14.447 -5.386 1.00 0.00 N ATOM 369 CA GLN A 30 -8.051 15.062 -6.035 1.00 0.00 C ATOM 370 C GLN A 30 -6.776 14.390 -5.515 1.00 0.00 C ATOM 371 O GLN A 30 -6.030 14.961 -4.746 1.00 0.00 O ATOM 372 CB GLN A 30 -8.011 16.561 -5.719 1.00 0.00 C ATOM 373 CG GLN A 30 -6.913 17.234 -6.549 1.00 0.00 C ATOM 374 CD GLN A 30 -6.939 18.744 -6.303 1.00 0.00 C ATOM 375 OE1 GLN A 30 -6.594 19.519 -7.174 1.00 0.00 O ATOM 376 NE2 GLN A 30 -7.337 19.198 -5.147 1.00 0.00 N ATOM 0 H GLN A 30 -9.963 14.112 -6.031 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.114 14.921 -7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.977 17.015 -5.940 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.822 16.714 -4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.938 16.828 -6.279 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.063 17.025 -7.608 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.627 18.548 -4.416 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.359 20.203 -4.974 1.00 0.00 H new ATOM 385 N ALA A 31 -6.521 13.178 -5.932 1.00 0.00 N ATOM 386 CA ALA A 31 -5.297 12.469 -5.464 1.00 0.00 C ATOM 387 C ALA A 31 -5.120 11.179 -6.267 1.00 0.00 C ATOM 388 O ALA A 31 -4.078 10.553 -6.233 1.00 0.00 O ATOM 389 CB ALA A 31 -5.442 12.126 -3.979 1.00 0.00 C ATOM 0 H ALA A 31 -7.108 12.649 -6.577 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.428 13.111 -5.606 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.547 11.607 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.572 13.043 -3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -6.311 11.483 -3.837 1.00 0.00 H new TER 395 ALA A 31