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 Single : A 18 SER OG : rot 86:sc= 0.137 USER MOD Single : A 19 THR OG1 : rot 70:sc= 1.01 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -51:sc= 0.615 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -10:sc= 0.886 USER MOD Single : A 28 THR OG1 : rot 36:sc= 0.728! USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 1.031 -25.500 2.378 1.00 0.00 N ATOM 2 CA ALA A 2 2.134 -25.278 1.402 1.00 0.00 C ATOM 3 C ALA A 2 1.625 -24.426 0.239 1.00 0.00 C ATOM 4 O ALA A 2 0.456 -24.105 0.160 1.00 0.00 O ATOM 5 CB ALA A 2 2.622 -26.628 0.870 1.00 0.00 C ATOM 0 HA ALA A 2 2.957 -24.761 1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.429 -26.467 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.986 -27.235 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.798 -27.144 0.377 1.00 0.00 H new ATOM 11 N VAL A 3 2.498 -24.061 -0.661 1.00 0.00 N ATOM 12 CA VAL A 3 2.090 -23.231 -1.831 1.00 0.00 C ATOM 13 C VAL A 3 1.440 -21.928 -1.359 1.00 0.00 C ATOM 14 O VAL A 3 0.334 -21.911 -0.854 1.00 0.00 O ATOM 15 CB VAL A 3 1.099 -24.005 -2.710 1.00 0.00 C ATOM 16 CG1 VAL A 3 0.905 -23.274 -4.043 1.00 0.00 C ATOM 17 CG2 VAL A 3 1.644 -25.411 -2.978 1.00 0.00 C ATOM 0 H VAL A 3 3.488 -24.306 -0.635 1.00 0.00 H new ATOM 0 HA VAL A 3 2.982 -22.996 -2.413 1.00 0.00 H new ATOM 0 HB VAL A 3 0.141 -24.074 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.200 -23.828 -4.663 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.515 -22.274 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.862 -23.199 -4.560 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.940 -25.961 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.603 -25.338 -3.490 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.777 -25.936 -2.032 1.00 0.00 H new ATOM 27 N GLY A 4 2.119 -20.842 -1.553 1.00 0.00 N ATOM 28 CA GLY A 4 1.564 -19.514 -1.158 1.00 0.00 C ATOM 29 C GLY A 4 2.596 -18.400 -1.350 1.00 0.00 C ATOM 30 O GLY A 4 2.774 -17.559 -0.493 1.00 0.00 O ATOM 0 H GLY A 4 3.048 -20.810 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.677 -19.297 -1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.249 -19.545 -0.115 1.00 0.00 H new ATOM 34 N ILE A 5 3.266 -18.372 -2.468 1.00 0.00 N ATOM 35 CA ILE A 5 4.269 -17.300 -2.717 1.00 0.00 C ATOM 36 C ILE A 5 3.537 -15.965 -2.851 1.00 0.00 C ATOM 37 O ILE A 5 4.066 -14.914 -2.546 1.00 0.00 O ATOM 38 CB ILE A 5 5.052 -17.649 -3.990 1.00 0.00 C ATOM 39 CG1 ILE A 5 4.074 -17.964 -5.130 1.00 0.00 C ATOM 40 CG2 ILE A 5 5.944 -18.869 -3.732 1.00 0.00 C ATOM 41 CD1 ILE A 5 4.846 -18.119 -6.442 1.00 0.00 C ATOM 0 H ILE A 5 3.161 -19.049 -3.224 1.00 0.00 H new ATOM 0 HA ILE A 5 4.976 -17.219 -1.891 1.00 0.00 H new ATOM 0 HB ILE A 5 5.674 -16.799 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.525 -18.880 -4.909 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.338 -17.165 -5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.498 -19.113 -4.639 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.645 -18.644 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.324 -19.719 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.149 -18.343 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.375 -17.192 -6.665 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.565 -18.933 -6.347 1.00 0.00 H new ATOM 53 N GLY A 6 2.305 -16.015 -3.286 1.00 0.00 N ATOM 54 CA GLY A 6 1.502 -14.754 -3.423 1.00 0.00 C ATOM 55 C GLY A 6 1.591 -13.978 -2.100 1.00 0.00 C ATOM 56 O GLY A 6 1.521 -12.765 -2.060 1.00 0.00 O ATOM 0 H GLY A 6 1.817 -16.870 -3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.884 -14.148 -4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.463 -14.989 -3.656 1.00 0.00 H new ATOM 60 N ALA A 7 1.743 -14.699 -1.022 1.00 0.00 N ATOM 61 CA ALA A 7 1.840 -14.086 0.337 1.00 0.00 C ATOM 62 C ALA A 7 3.077 -13.190 0.447 1.00 0.00 C ATOM 63 O ALA A 7 3.092 -12.218 1.175 1.00 0.00 O ATOM 64 CB ALA A 7 2.020 -15.227 1.337 1.00 0.00 C ATOM 0 H ALA A 7 1.806 -15.717 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 7 0.946 -13.492 0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.095 -14.819 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.164 -15.899 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.930 -15.778 1.100 1.00 0.00 H new ATOM 70 N LEU A 8 4.120 -13.524 -0.265 1.00 0.00 N ATOM 71 CA LEU A 8 5.376 -12.717 -0.209 1.00 0.00 C ATOM 72 C LEU A 8 5.219 -11.433 -1.027 1.00 0.00 C ATOM 73 O LEU A 8 5.539 -10.358 -0.555 1.00 0.00 O ATOM 74 CB LEU A 8 6.544 -13.546 -0.769 1.00 0.00 C ATOM 75 CG LEU A 8 6.543 -14.955 -0.157 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.730 -15.743 -0.722 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.657 -14.875 1.380 1.00 0.00 C ATOM 0 H LEU A 8 4.157 -14.330 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 8 5.580 -12.451 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.463 -13.614 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.489 -13.048 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 8 5.608 -15.456 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.738 -16.745 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.638 -15.812 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.659 -15.232 -0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.655 -15.882 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.585 -14.372 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.811 -14.315 1.779 1.00 0.00 H new ATOM 89 N PHE A 9 4.693 -11.516 -2.228 1.00 0.00 N ATOM 90 CA PHE A 9 4.502 -10.243 -2.991 1.00 0.00 C ATOM 91 C PHE A 9 3.486 -9.396 -2.205 1.00 0.00 C ATOM 92 O PHE A 9 3.695 -8.216 -2.014 1.00 0.00 O ATOM 93 CB PHE A 9 3.977 -10.497 -4.424 1.00 0.00 C ATOM 94 CG PHE A 9 4.280 -9.314 -5.332 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.610 -9.017 -5.655 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.243 -8.524 -5.859 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.907 -7.941 -6.499 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.541 -7.449 -6.704 1.00 0.00 C ATOM 99 CZ PHE A 9 4.873 -7.158 -7.024 1.00 0.00 C ATOM 0 H PHE A 9 4.399 -12.373 -2.696 1.00 0.00 H new ATOM 0 HA PHE A 9 5.460 -9.733 -3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.437 -11.398 -4.829 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.902 -10.673 -4.396 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.409 -9.621 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.216 -8.747 -5.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.934 -7.715 -6.745 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.744 -6.844 -7.109 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.102 -6.329 -7.677 1.00 0.00 H new ATOM 109 N LEU A 10 2.391 -9.956 -1.760 1.00 0.00 N ATOM 110 CA LEU A 10 1.387 -9.131 -1.019 1.00 0.00 C ATOM 111 C LEU A 10 2.045 -8.449 0.187 1.00 0.00 C ATOM 112 O LEU A 10 1.809 -7.289 0.461 1.00 0.00 O ATOM 113 CB LEU A 10 0.238 -10.047 -0.556 1.00 0.00 C ATOM 114 CG LEU A 10 -0.757 -9.297 0.357 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.256 -8.006 -0.320 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.948 -10.221 0.647 1.00 0.00 C ATOM 0 H LEU A 10 2.149 -10.940 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 10 0.994 -8.354 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.290 -10.437 -1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.648 -10.904 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.255 -9.022 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.955 -7.495 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.408 -7.352 -0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.758 -8.256 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.660 -9.705 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.436 -10.491 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.595 -11.124 1.146 1.00 0.00 H new ATOM 128 N GLY A 11 2.850 -9.165 0.919 1.00 0.00 N ATOM 129 CA GLY A 11 3.503 -8.569 2.120 1.00 0.00 C ATOM 130 C GLY A 11 4.227 -7.265 1.762 1.00 0.00 C ATOM 131 O GLY A 11 4.114 -6.284 2.472 1.00 0.00 O ATOM 0 H GLY A 11 3.086 -10.141 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.753 -8.374 2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.214 -9.280 2.542 1.00 0.00 H new ATOM 135 N PHE A 12 4.980 -7.226 0.691 1.00 0.00 N ATOM 136 CA PHE A 12 5.719 -5.973 0.319 1.00 0.00 C ATOM 137 C PHE A 12 4.879 -5.048 -0.572 1.00 0.00 C ATOM 138 O PHE A 12 4.972 -3.840 -0.473 1.00 0.00 O ATOM 139 CB PHE A 12 7.001 -6.327 -0.438 1.00 0.00 C ATOM 140 CG PHE A 12 7.894 -7.168 0.452 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.565 -6.567 1.525 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.055 -8.543 0.213 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.391 -7.334 2.356 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.881 -9.307 1.044 1.00 0.00 C ATOM 145 CZ PHE A 12 9.549 -8.704 2.115 1.00 0.00 C ATOM 0 H PHE A 12 5.117 -8.010 0.053 1.00 0.00 H new ATOM 0 HA PHE A 12 5.946 -5.452 1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.759 -6.873 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.521 -5.418 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.445 -5.510 1.712 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.540 -9.011 -0.613 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.906 -6.868 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.003 -10.364 0.859 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.186 -9.295 2.756 1.00 0.00 H new ATOM 155 N LEU A 13 4.062 -5.585 -1.440 1.00 0.00 N ATOM 156 CA LEU A 13 3.232 -4.705 -2.320 1.00 0.00 C ATOM 157 C LEU A 13 2.231 -3.928 -1.445 1.00 0.00 C ATOM 158 O LEU A 13 1.693 -2.913 -1.840 1.00 0.00 O ATOM 159 CB LEU A 13 2.495 -5.583 -3.371 1.00 0.00 C ATOM 160 CG LEU A 13 2.347 -4.861 -4.738 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.606 -3.525 -4.564 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.734 -4.621 -5.401 1.00 0.00 C ATOM 0 H LEU A 13 3.933 -6.587 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 13 3.860 -3.989 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.043 -6.515 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.507 -5.847 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 13 1.763 -5.507 -5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.511 -3.033 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.614 -3.710 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.167 -2.884 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.598 -4.114 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.348 -4.003 -4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.229 -5.578 -5.566 1.00 0.00 H new ATOM 174 N GLY A 14 1.980 -4.399 -0.253 1.00 0.00 N ATOM 175 CA GLY A 14 1.017 -3.697 0.646 1.00 0.00 C ATOM 176 C GLY A 14 1.639 -2.397 1.157 1.00 0.00 C ATOM 177 O GLY A 14 0.982 -1.383 1.272 1.00 0.00 O ATOM 0 H GLY A 14 2.401 -5.242 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.094 -3.482 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.754 -4.340 1.486 1.00 0.00 H new ATOM 181 N ALA A 15 2.904 -2.429 1.476 1.00 0.00 N ATOM 182 CA ALA A 15 3.616 -1.229 2.000 1.00 0.00 C ATOM 183 C ALA A 15 3.492 -0.072 1.004 1.00 0.00 C ATOM 184 O ALA A 15 3.494 1.085 1.374 1.00 0.00 O ATOM 185 CB ALA A 15 5.088 -1.618 2.148 1.00 0.00 C ATOM 0 H ALA A 15 3.489 -3.260 1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 3.192 -0.909 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.652 -0.768 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.175 -2.454 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.486 -1.911 1.177 1.00 0.00 H new ATOM 191 N ALA A 16 3.426 -0.383 -0.263 1.00 0.00 N ATOM 192 CA ALA A 16 3.348 0.666 -1.320 1.00 0.00 C ATOM 193 C ALA A 16 2.080 1.508 -1.176 1.00 0.00 C ATOM 194 O ALA A 16 2.135 2.722 -1.177 1.00 0.00 O ATOM 195 CB ALA A 16 3.377 -0.045 -2.674 1.00 0.00 C ATOM 0 H ALA A 16 3.423 -1.340 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 16 4.190 1.352 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.321 0.693 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.303 -0.612 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.527 -0.724 -2.747 1.00 0.00 H new ATOM 201 N GLY A 17 0.936 0.888 -1.070 1.00 0.00 N ATOM 202 CA GLY A 17 -0.324 1.675 -0.951 1.00 0.00 C ATOM 203 C GLY A 17 -0.369 2.449 0.368 1.00 0.00 C ATOM 204 O GLY A 17 -0.850 3.562 0.452 1.00 0.00 O ATOM 0 H GLY A 17 0.820 -0.125 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.402 2.370 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.182 1.005 -1.012 1.00 0.00 H new ATOM 208 N SER A 18 0.095 1.809 1.406 1.00 0.00 N ATOM 209 CA SER A 18 0.069 2.399 2.774 1.00 0.00 C ATOM 210 C SER A 18 1.064 3.551 2.933 1.00 0.00 C ATOM 211 O SER A 18 0.915 4.420 3.771 1.00 0.00 O ATOM 212 CB SER A 18 0.489 1.295 3.743 1.00 0.00 C ATOM 213 OG SER A 18 -0.407 0.199 3.620 1.00 0.00 O ATOM 0 H SER A 18 0.502 0.875 1.360 1.00 0.00 H new ATOM 0 HA SER A 18 -0.931 2.787 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.508 0.973 3.527 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.484 1.671 4.766 1.00 0.00 H new ATOM 0 HG SER A 18 -0.107 -0.389 2.896 1.00 0.00 H new ATOM 219 N THR A 19 2.082 3.548 2.111 1.00 0.00 N ATOM 220 CA THR A 19 3.130 4.614 2.151 1.00 0.00 C ATOM 221 C THR A 19 2.709 5.767 1.236 1.00 0.00 C ATOM 222 O THR A 19 2.906 6.926 1.544 1.00 0.00 O ATOM 223 CB THR A 19 4.442 4.000 1.656 1.00 0.00 C ATOM 224 OG1 THR A 19 4.755 2.862 2.447 1.00 0.00 O ATOM 225 CG2 THR A 19 5.567 5.029 1.770 1.00 0.00 C ATOM 0 H THR A 19 2.234 2.835 1.397 1.00 0.00 H new ATOM 0 HA THR A 19 3.257 4.999 3.163 1.00 0.00 H new ATOM 0 HB THR A 19 4.334 3.702 0.613 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.118 2.143 2.252 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.500 4.589 1.417 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.325 5.902 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.680 5.331 2.811 1.00 0.00 H new ATOM 233 N MET A 20 2.146 5.445 0.101 1.00 0.00 N ATOM 234 CA MET A 20 1.715 6.490 -0.876 1.00 0.00 C ATOM 235 C MET A 20 0.397 7.119 -0.424 1.00 0.00 C ATOM 236 O MET A 20 -0.022 8.143 -0.928 1.00 0.00 O ATOM 237 CB MET A 20 1.537 5.819 -2.239 1.00 0.00 C ATOM 238 CG MET A 20 2.889 5.306 -2.738 1.00 0.00 C ATOM 239 SD MET A 20 2.651 4.366 -4.267 1.00 0.00 S ATOM 240 CE MET A 20 4.305 3.638 -4.348 1.00 0.00 C ATOM 0 H MET A 20 1.963 4.486 -0.195 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.279 -0.940 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.830 4.993 -2.160 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.120 6.529 -2.953 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.565 6.143 -2.914 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.353 4.676 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.382 3.007 -5.233 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.050 4.432 -4.403 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.482 3.036 -3.457 1.00 0.00 H new ATOM 250 N GLY A 21 -0.264 6.510 0.521 1.00 0.00 N ATOM 251 CA GLY A 21 -1.560 7.064 1.007 1.00 0.00 C ATOM 252 C GLY A 21 -1.328 8.440 1.635 1.00 0.00 C ATOM 253 O GLY A 21 -2.250 9.207 1.827 1.00 0.00 O ATOM 0 H GLY A 21 0.038 5.650 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.265 7.145 0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.004 6.389 1.739 1.00 0.00 H new ATOM 257 N ALA A 22 -0.104 8.756 1.959 1.00 0.00 N ATOM 258 CA ALA A 22 0.188 10.082 2.580 1.00 0.00 C ATOM 259 C ALA A 22 0.046 11.186 1.529 1.00 0.00 C ATOM 260 O ALA A 22 -0.753 12.091 1.671 1.00 0.00 O ATOM 261 CB ALA A 22 1.617 10.082 3.126 1.00 0.00 C ATOM 0 H ALA A 22 0.708 8.154 1.821 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.516 10.264 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.833 11.049 3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.720 9.298 3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.318 9.899 2.311 1.00 0.00 H new ATOM 267 N ALA A 23 0.818 11.123 0.479 1.00 0.00 N ATOM 268 CA ALA A 23 0.733 12.172 -0.579 1.00 0.00 C ATOM 269 C ALA A 23 -0.574 12.018 -1.357 1.00 0.00 C ATOM 270 O ALA A 23 -0.882 12.801 -2.234 1.00 0.00 O ATOM 271 CB ALA A 23 1.916 12.024 -1.538 1.00 0.00 C ATOM 0 H ALA A 23 1.506 10.389 0.307 1.00 0.00 H new ATOM 0 HA ALA A 23 0.760 13.157 -0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.855 12.790 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.849 12.139 -0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.888 11.038 -2.001 1.00 0.00 H new ATOM 277 N SER A 24 -1.345 11.013 -1.045 1.00 0.00 N ATOM 278 CA SER A 24 -2.639 10.799 -1.764 1.00 0.00 C ATOM 279 C SER A 24 -3.703 11.735 -1.190 1.00 0.00 C ATOM 280 O SER A 24 -4.867 11.394 -1.111 1.00 0.00 O ATOM 281 CB SER A 24 -3.088 9.349 -1.581 1.00 0.00 C ATOM 282 OG SER A 24 -4.231 9.106 -2.391 1.00 0.00 O ATOM 0 H SER A 24 -1.136 10.326 -0.320 1.00 0.00 H new ATOM 0 HA SER A 24 -2.504 11.009 -2.825 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.282 8.669 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.323 9.158 -0.534 1.00 0.00 H new ATOM 0 HG SER A 24 -4.903 9.800 -2.225 1.00 0.00 H new ATOM 288 N MET A 25 -3.314 12.916 -0.784 1.00 0.00 N ATOM 289 CA MET A 25 -4.301 13.880 -0.210 1.00 0.00 C ATOM 290 C MET A 25 -5.104 13.200 0.909 1.00 0.00 C ATOM 291 O MET A 25 -4.556 12.496 1.734 1.00 0.00 O ATOM 292 CB MET A 25 -5.247 14.355 -1.319 1.00 0.00 C ATOM 293 CG MET A 25 -4.429 14.884 -2.498 1.00 0.00 C ATOM 294 SD MET A 25 -5.541 15.599 -3.733 1.00 0.00 S ATOM 295 CE MET A 25 -4.266 16.258 -4.834 1.00 0.00 C ATOM 0 H MET A 25 -2.353 13.255 -0.825 1.00 0.00 H new ATOM 0 HA MET A 25 -3.773 14.737 0.208 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.884 13.533 -1.645 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.905 15.137 -0.940 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.719 15.636 -2.153 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.847 14.076 -2.942 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.738 16.752 -5.683 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.652 16.977 -4.291 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.638 15.443 -5.192 1.00 0.00 H new ATOM 305 N THR A 26 -6.395 13.402 0.945 1.00 0.00 N ATOM 306 CA THR A 26 -7.222 12.765 2.010 1.00 0.00 C ATOM 307 C THR A 26 -8.704 12.946 1.679 1.00 0.00 C ATOM 308 O THR A 26 -9.566 12.732 2.509 1.00 0.00 O ATOM 309 CB THR A 26 -6.915 13.421 3.358 1.00 0.00 C ATOM 310 OG1 THR A 26 -7.888 13.017 4.311 1.00 0.00 O ATOM 311 CG2 THR A 26 -6.947 14.943 3.208 1.00 0.00 C ATOM 0 H THR A 26 -6.912 13.981 0.283 1.00 0.00 H new ATOM 0 HA THR A 26 -6.989 11.702 2.064 1.00 0.00 H new ATOM 0 HB THR A 26 -5.925 13.113 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.613 12.540 3.856 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.728 15.408 4.169 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.200 15.252 2.477 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.936 15.255 2.871 1.00 0.00 H new ATOM 319 N LEU A 27 -9.009 13.339 0.471 1.00 0.00 N ATOM 320 CA LEU A 27 -10.435 13.535 0.086 1.00 0.00 C ATOM 321 C LEU A 27 -11.138 12.173 0.029 1.00 0.00 C ATOM 322 O LEU A 27 -12.347 12.088 -0.050 1.00 0.00 O ATOM 323 CB LEU A 27 -10.509 14.220 -1.291 1.00 0.00 C ATOM 324 CG LEU A 27 -9.499 15.376 -1.367 1.00 0.00 C ATOM 325 CD1 LEU A 27 -9.656 16.087 -2.715 1.00 0.00 C ATOM 326 CD2 LEU A 27 -9.747 16.378 -0.224 1.00 0.00 C ATOM 0 H LEU A 27 -8.331 13.533 -0.266 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.930 14.166 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.301 13.494 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.517 14.597 -1.463 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.489 14.978 -1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.943 16.909 -2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.467 15.380 -3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.670 16.478 -2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.025 17.191 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.756 16.781 -0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.636 15.871 0.735 1.00 0.00 H new ATOM 338 N THR A 28 -10.387 11.106 0.066 1.00 0.00 N ATOM 339 CA THR A 28 -11.010 9.753 0.012 1.00 0.00 C ATOM 340 C THR A 28 -11.894 9.548 1.244 1.00 0.00 C ATOM 341 O THR A 28 -11.430 9.595 2.366 1.00 0.00 O ATOM 342 CB THR A 28 -9.914 8.685 -0.013 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.186 8.731 1.207 1.00 0.00 O ATOM 344 CG2 THR A 28 -8.966 8.950 -1.184 1.00 0.00 C ATOM 0 H THR A 28 -9.369 11.113 0.131 1.00 0.00 H new ATOM 0 HA THR A 28 -11.618 9.670 -0.889 1.00 0.00 H new ATOM 0 HB THR A 28 -10.367 7.701 -0.132 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.795 8.951 1.943 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.186 8.189 -1.200 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.525 8.917 -2.119 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.510 9.933 -1.068 1.00 0.00 H new ATOM 352 N VAL A 29 -13.163 9.320 1.046 1.00 0.00 N ATOM 353 CA VAL A 29 -14.075 9.113 2.206 1.00 0.00 C ATOM 354 C VAL A 29 -13.723 7.794 2.897 1.00 0.00 C ATOM 355 O VAL A 29 -14.261 6.752 2.577 1.00 0.00 O ATOM 356 CB VAL A 29 -15.523 9.066 1.714 1.00 0.00 C ATOM 357 CG1 VAL A 29 -16.472 9.003 2.913 1.00 0.00 C ATOM 358 CG2 VAL A 29 -15.822 10.322 0.894 1.00 0.00 C ATOM 0 H VAL A 29 -13.608 9.268 0.130 1.00 0.00 H new ATOM 0 HA VAL A 29 -13.961 9.935 2.913 1.00 0.00 H new ATOM 0 HB VAL A 29 -15.666 8.181 1.093 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -17.503 8.970 2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -16.260 8.108 3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -16.330 9.886 3.536 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -16.853 10.290 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -15.678 11.205 1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -15.148 10.367 0.038 1.00 0.00 H new ATOM 368 N GLN A 30 -12.826 7.830 3.844 1.00 0.00 N ATOM 369 CA GLN A 30 -12.441 6.578 4.555 1.00 0.00 C ATOM 370 C GLN A 30 -13.660 6.008 5.285 1.00 0.00 C ATOM 371 O GLN A 30 -13.799 4.811 5.441 1.00 0.00 O ATOM 372 CB GLN A 30 -11.329 6.882 5.566 1.00 0.00 C ATOM 373 CG GLN A 30 -11.760 8.028 6.486 1.00 0.00 C ATOM 374 CD GLN A 30 -10.628 8.351 7.463 1.00 0.00 C ATOM 375 OE1 GLN A 30 -9.753 7.538 7.685 1.00 0.00 O ATOM 376 NE2 GLN A 30 -10.607 9.511 8.059 1.00 0.00 N ATOM 0 H GLN A 30 -12.343 8.672 4.156 1.00 0.00 H new ATOM 0 HA GLN A 30 -12.080 5.847 3.832 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.110 5.993 6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.412 7.150 5.041 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.007 8.910 5.895 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.660 7.749 7.035 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -11.342 10.194 7.873 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.856 9.736 8.712 1.00 0.00 H new ATOM 385 N ALA A 31 -14.545 6.856 5.732 1.00 0.00 N ATOM 386 CA ALA A 31 -15.754 6.362 6.451 1.00 0.00 C ATOM 387 C ALA A 31 -16.651 5.599 5.474 1.00 0.00 C ATOM 388 O ALA A 31 -16.299 5.383 4.332 1.00 0.00 O ATOM 389 CB ALA A 31 -16.523 7.550 7.031 1.00 0.00 C ATOM 0 H ALA A 31 -14.484 7.869 5.631 1.00 0.00 H new ATOM 0 HA ALA A 31 -15.451 5.697 7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -17.407 7.189 7.557 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -15.883 8.093 7.727 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.828 8.216 6.223 1.00 0.00 H new TER 395 ALA A 31