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 85:sc= 0.0864 USER MOD Single : A 19 THR OG1 : rot -106:sc= 1.26 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 62:sc= 0.64 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 1.741 -18.933 3.079 1.00 0.00 N ATOM 2 CA ALA A 2 1.630 -20.380 2.736 1.00 0.00 C ATOM 3 C ALA A 2 0.552 -20.570 1.665 1.00 0.00 C ATOM 4 O ALA A 2 -0.076 -19.624 1.233 1.00 0.00 O ATOM 5 CB ALA A 2 1.255 -21.175 3.989 1.00 0.00 C ATOM 0 HA ALA A 2 2.586 -20.737 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.174 -22.233 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.024 -21.040 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.299 -20.819 4.373 1.00 0.00 H new ATOM 11 N VAL A 3 0.346 -21.786 1.231 1.00 0.00 N ATOM 12 CA VAL A 3 -0.684 -22.069 0.180 1.00 0.00 C ATOM 13 C VAL A 3 -0.345 -21.307 -1.110 1.00 0.00 C ATOM 14 O VAL A 3 -0.983 -21.473 -2.130 1.00 0.00 O ATOM 15 CB VAL A 3 -2.082 -21.670 0.697 1.00 0.00 C ATOM 16 CG1 VAL A 3 -3.177 -22.266 -0.203 1.00 0.00 C ATOM 17 CG2 VAL A 3 -2.261 -22.200 2.125 1.00 0.00 C ATOM 0 H VAL A 3 0.853 -22.607 1.563 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.686 -23.136 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.167 -20.583 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.157 -21.975 0.175 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.055 -21.893 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.096 -23.353 -0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.247 -21.921 2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.167 -23.286 2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.496 -21.770 2.771 1.00 0.00 H new ATOM 27 N GLY A 4 0.667 -20.488 -1.077 1.00 0.00 N ATOM 28 CA GLY A 4 1.071 -19.727 -2.290 1.00 0.00 C ATOM 29 C GLY A 4 2.120 -18.669 -1.947 1.00 0.00 C ATOM 30 O GLY A 4 2.041 -17.997 -0.937 1.00 0.00 O ATOM 0 H GLY A 4 1.238 -20.311 -0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.471 -20.412 -3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.197 -19.248 -2.732 1.00 0.00 H new ATOM 34 N ILE A 5 3.085 -18.501 -2.804 1.00 0.00 N ATOM 35 CA ILE A 5 4.136 -17.469 -2.575 1.00 0.00 C ATOM 36 C ILE A 5 3.489 -16.088 -2.698 1.00 0.00 C ATOM 37 O ILE A 5 4.052 -15.084 -2.307 1.00 0.00 O ATOM 38 CB ILE A 5 5.258 -17.674 -3.599 1.00 0.00 C ATOM 39 CG1 ILE A 5 4.660 -17.753 -5.012 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.013 -18.970 -3.291 1.00 0.00 C ATOM 41 CD1 ILE A 5 5.786 -17.752 -6.048 1.00 0.00 C ATOM 0 H ILE A 5 3.193 -19.040 -3.663 1.00 0.00 H new ATOM 0 HA ILE A 5 4.573 -17.553 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 5 5.949 -16.833 -3.543 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.060 -18.657 -5.114 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.994 -16.907 -5.183 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.809 -19.110 -4.022 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.444 -18.911 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.324 -19.813 -3.339 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.359 -17.808 -7.049 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.368 -16.835 -5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.435 -18.612 -5.881 1.00 0.00 H new ATOM 53 N GLY A 6 2.298 -16.049 -3.241 1.00 0.00 N ATOM 54 CA GLY A 6 1.566 -14.747 -3.403 1.00 0.00 C ATOM 55 C GLY A 6 1.643 -13.976 -2.079 1.00 0.00 C ATOM 56 O GLY A 6 1.570 -12.764 -2.034 1.00 0.00 O ATOM 0 H GLY A 6 1.795 -16.868 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.009 -14.161 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.526 -14.929 -3.675 1.00 0.00 H new ATOM 60 N ALA A 7 1.789 -14.700 -1.005 1.00 0.00 N ATOM 61 CA ALA A 7 1.877 -14.092 0.353 1.00 0.00 C ATOM 62 C ALA A 7 3.116 -13.201 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.136 -12.237 1.207 1.00 0.00 O ATOM 64 CB ALA A 7 2.053 -15.238 1.351 1.00 0.00 C ATOM 0 H ALA A 7 1.853 -15.718 -1.012 1.00 0.00 H new ATOM 0 HA ALA A 7 0.983 -13.498 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.122 -14.834 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.198 -15.911 1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.965 -15.787 1.117 1.00 0.00 H new ATOM 70 N LEU A 8 4.155 -13.529 -0.252 1.00 0.00 N ATOM 71 CA LEU A 8 5.413 -12.725 -0.193 1.00 0.00 C ATOM 72 C LEU A 8 5.261 -11.427 -0.993 1.00 0.00 C ATOM 73 O LEU A 8 5.580 -10.361 -0.499 1.00 0.00 O ATOM 74 CB LEU A 8 6.573 -13.555 -0.772 1.00 0.00 C ATOM 75 CG LEU A 8 6.544 -14.983 -0.205 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.753 -15.755 -0.745 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.591 -14.952 1.334 1.00 0.00 C ATOM 0 H LEU A 8 4.187 -14.327 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 8 5.621 -12.470 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.499 -13.587 -1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.524 -13.080 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 8 5.620 -15.474 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.743 -16.770 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.706 -15.790 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.671 -15.255 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.570 -15.971 1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.507 -14.460 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.729 -14.403 1.713 1.00 0.00 H new ATOM 89 N PHE A 9 4.738 -11.484 -2.196 1.00 0.00 N ATOM 90 CA PHE A 9 4.553 -10.192 -2.931 1.00 0.00 C ATOM 91 C PHE A 9 3.532 -9.365 -2.144 1.00 0.00 C ATOM 92 O PHE A 9 3.732 -8.184 -1.941 1.00 0.00 O ATOM 93 CB PHE A 9 4.034 -10.392 -4.358 1.00 0.00 C ATOM 94 CG PHE A 9 5.037 -11.205 -5.152 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.951 -12.604 -5.166 1.00 0.00 C ATOM 96 CD2 PHE A 9 6.053 -10.561 -5.871 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.877 -13.356 -5.897 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.979 -11.314 -6.602 1.00 0.00 C ATOM 99 CZ PHE A 9 6.891 -12.711 -6.616 1.00 0.00 C ATOM 0 H PHE A 9 4.443 -12.330 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 9 5.520 -9.695 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.071 -10.902 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.873 -9.426 -4.836 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.169 -13.102 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.121 -9.483 -5.861 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.810 -14.434 -5.907 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.762 -10.817 -7.156 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.605 -13.291 -7.181 1.00 0.00 H new ATOM 109 N LEU A 10 2.437 -9.932 -1.710 1.00 0.00 N ATOM 110 CA LEU A 10 1.426 -9.115 -0.969 1.00 0.00 C ATOM 111 C LEU A 10 2.085 -8.408 0.220 1.00 0.00 C ATOM 112 O LEU A 10 1.841 -7.245 0.477 1.00 0.00 O ATOM 113 CB LEU A 10 0.297 -10.044 -0.485 1.00 0.00 C ATOM 114 CG LEU A 10 -0.701 -9.300 0.429 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.226 -8.024 -0.260 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.876 -10.237 0.740 1.00 0.00 C ATOM 0 H LEU A 10 2.199 -10.916 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 10 1.013 -8.352 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.232 -10.453 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.726 -10.888 0.055 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.195 -9.008 1.349 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.927 -7.516 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.390 -7.360 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.732 -8.293 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.589 -9.724 1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.368 -10.524 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.506 -11.129 1.245 1.00 0.00 H new ATOM 128 N GLY A 11 2.905 -9.101 0.957 1.00 0.00 N ATOM 129 CA GLY A 11 3.566 -8.477 2.139 1.00 0.00 C ATOM 130 C GLY A 11 4.257 -7.161 1.754 1.00 0.00 C ATOM 131 O GLY A 11 4.126 -6.171 2.445 1.00 0.00 O ATOM 0 H GLY A 11 3.148 -10.078 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.826 -8.289 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.299 -9.168 2.557 1.00 0.00 H new ATOM 135 N PHE A 12 5.001 -7.127 0.674 1.00 0.00 N ATOM 136 CA PHE A 12 5.708 -5.866 0.267 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -4.992 -0.654 1.00 0.00 C ATOM 138 O PHE A 12 4.897 -3.780 -0.587 1.00 0.00 O ATOM 139 CB PHE A 12 7.003 -6.207 -0.477 1.00 0.00 C ATOM 140 CG PHE A 12 7.929 -6.972 0.447 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.660 -6.281 1.422 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.058 -8.365 0.335 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.517 -6.979 2.281 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.916 -9.061 1.194 1.00 0.00 C ATOM 145 CZ PHE A 12 9.645 -8.367 2.167 1.00 0.00 C ATOM 0 H PHE A 12 5.151 -7.922 0.052 1.00 0.00 H new ATOM 0 HA PHE A 12 5.919 -5.312 1.182 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.781 -6.803 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.488 -5.294 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.562 -5.209 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.495 -8.900 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.080 -6.445 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.016 -10.133 1.106 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.307 -8.904 2.830 1.00 0.00 H new ATOM 155 N LEU A 13 4.049 -5.580 -1.510 1.00 0.00 N ATOM 156 CA LEU A 13 3.195 -4.754 -2.417 1.00 0.00 C ATOM 157 C LEU A 13 2.183 -3.972 -1.559 1.00 0.00 C ATOM 158 O LEU A 13 1.653 -2.957 -1.963 1.00 0.00 O ATOM 159 CB LEU A 13 2.473 -5.693 -3.426 1.00 0.00 C ATOM 160 CG LEU A 13 2.253 -5.023 -4.811 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.512 -3.687 -4.656 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.598 -4.803 -5.553 1.00 0.00 C ATOM 0 H LEU A 13 3.954 -6.589 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 13 3.798 -4.043 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.060 -6.602 -3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.509 -5.992 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 13 1.641 -5.699 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.368 -3.235 -5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.542 -3.861 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.099 -3.016 -4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.409 -4.333 -6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.242 -4.158 -4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.090 -5.764 -5.708 1.00 0.00 H new ATOM 174 N GLY A 14 1.918 -4.442 -0.369 1.00 0.00 N ATOM 175 CA GLY A 14 0.948 -3.739 0.520 1.00 0.00 C ATOM 176 C GLY A 14 1.570 -2.450 1.062 1.00 0.00 C ATOM 177 O GLY A 14 0.916 -1.432 1.175 1.00 0.00 O ATOM 0 H GLY A 14 2.333 -5.285 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.037 -3.508 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.663 -4.390 1.347 1.00 0.00 H new ATOM 181 N ALA A 15 2.827 -2.492 1.411 1.00 0.00 N ATOM 182 CA ALA A 15 3.533 -1.301 1.968 1.00 0.00 C ATOM 183 C ALA A 15 3.437 -0.128 0.991 1.00 0.00 C ATOM 184 O ALA A 15 3.426 1.023 1.378 1.00 0.00 O ATOM 185 CB ALA A 15 5.000 -1.698 2.143 1.00 0.00 C ATOM 0 H ALA A 15 3.410 -3.325 1.331 1.00 0.00 H new ATOM 0 HA ALA A 15 3.087 -0.995 2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.559 -0.855 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.069 -2.543 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.419 -1.979 1.177 1.00 0.00 H new ATOM 191 N ALA A 16 3.406 -0.417 -0.282 1.00 0.00 N ATOM 192 CA ALA A 16 3.358 0.650 -1.324 1.00 0.00 C ATOM 193 C ALA A 16 2.095 1.500 -1.185 1.00 0.00 C ATOM 194 O ALA A 16 2.158 2.715 -1.188 1.00 0.00 O ATOM 195 CB ALA A 16 3.405 -0.043 -2.687 1.00 0.00 C ATOM 0 H ALA A 16 3.412 -1.368 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 16 4.204 1.328 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.372 0.707 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.327 -0.618 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.550 -0.712 -2.785 1.00 0.00 H new ATOM 201 N GLY A 17 0.949 0.888 -1.079 1.00 0.00 N ATOM 202 CA GLY A 17 -0.306 1.681 -0.962 1.00 0.00 C ATOM 203 C GLY A 17 -0.361 2.452 0.358 1.00 0.00 C ATOM 204 O GLY A 17 -0.848 3.562 0.443 1.00 0.00 O ATOM 0 H GLY A 17 0.827 -0.125 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.375 2.380 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.166 1.015 -1.032 1.00 0.00 H new ATOM 208 N SER A 18 0.099 1.812 1.398 1.00 0.00 N ATOM 209 CA SER A 18 0.061 2.397 2.771 1.00 0.00 C ATOM 210 C SER A 18 1.052 3.550 2.953 1.00 0.00 C ATOM 211 O SER A 18 0.886 4.410 3.795 1.00 0.00 O ATOM 212 CB SER A 18 0.471 1.285 3.734 1.00 0.00 C ATOM 213 OG SER A 18 -0.425 0.190 3.595 1.00 0.00 O ATOM 0 H SER A 18 0.512 0.880 1.352 1.00 0.00 H new ATOM 0 HA SER A 18 -0.940 2.788 2.952 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.491 0.964 3.524 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.457 1.653 4.760 1.00 0.00 H new ATOM 0 HG SER A 18 -0.128 -0.384 2.858 1.00 0.00 H new ATOM 219 N THR A 19 2.085 3.560 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.129 4.632 2.224 1.00 0.00 C ATOM 221 C THR A 19 2.720 5.795 1.315 1.00 0.00 C ATOM 222 O THR A 19 2.916 6.951 1.635 1.00 0.00 O ATOM 223 CB THR A 19 4.460 4.024 1.751 1.00 0.00 C ATOM 224 OG1 THR A 19 4.240 3.290 0.556 1.00 0.00 O ATOM 225 CG2 THR A 19 5.024 3.088 2.828 1.00 0.00 C ATOM 0 H THR A 19 2.254 2.856 1.433 1.00 0.00 H new ATOM 0 HA THR A 19 3.234 5.009 3.241 1.00 0.00 H new ATOM 0 HB THR A 19 5.175 4.826 1.567 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.268 2.330 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.966 2.663 2.483 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.194 3.650 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.313 2.285 3.021 1.00 0.00 H new ATOM 233 N MET A 20 2.167 5.489 0.173 1.00 0.00 N ATOM 234 CA MET A 20 1.747 6.544 -0.796 1.00 0.00 C ATOM 235 C MET A 20 0.440 7.189 -0.333 1.00 0.00 C ATOM 236 O MET A 20 0.044 8.231 -0.815 1.00 0.00 O ATOM 237 CB MET A 20 1.561 5.878 -2.162 1.00 0.00 C ATOM 238 CG MET A 20 1.308 6.945 -3.232 1.00 0.00 C ATOM 239 SD MET A 20 1.315 6.171 -4.868 1.00 0.00 S ATOM 240 CE MET A 20 0.987 7.670 -5.828 1.00 0.00 C ATOM 0 H MET A 20 1.985 4.534 -0.136 1.00 0.00 H new ATOM 0 HA MET A 20 2.503 7.327 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.448 5.298 -2.417 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.724 5.181 -2.126 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.351 7.435 -3.054 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.076 7.717 -3.180 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.948 7.422 -6.889 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.033 8.097 -5.520 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.782 8.395 -5.654 1.00 0.00 H new ATOM 250 N GLY A 21 -0.228 6.580 0.606 1.00 0.00 N ATOM 251 CA GLY A 21 -1.509 7.156 1.109 1.00 0.00 C ATOM 252 C GLY A 21 -1.216 8.423 1.914 1.00 0.00 C ATOM 253 O GLY A 21 -2.070 9.268 2.094 1.00 0.00 O ATOM 0 H GLY A 21 0.057 5.706 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.169 7.388 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.028 6.428 1.732 1.00 0.00 H new ATOM 257 N ALA A 22 -0.014 8.561 2.406 1.00 0.00 N ATOM 258 CA ALA A 22 0.338 9.772 3.204 1.00 0.00 C ATOM 259 C ALA A 22 0.448 10.985 2.277 1.00 0.00 C ATOM 260 O ALA A 22 -0.155 12.012 2.511 1.00 0.00 O ATOM 261 CB ALA A 22 1.678 9.545 3.905 1.00 0.00 C ATOM 0 H ALA A 22 0.741 7.886 2.290 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.438 9.954 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.938 10.428 4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.601 8.682 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.452 9.362 3.160 1.00 0.00 H new ATOM 267 N ALA A 23 1.219 10.874 1.228 1.00 0.00 N ATOM 268 CA ALA A 23 1.373 12.023 0.288 1.00 0.00 C ATOM 269 C ALA A 23 0.078 12.221 -0.501 1.00 0.00 C ATOM 270 O ALA A 23 -0.035 13.113 -1.317 1.00 0.00 O ATOM 271 CB ALA A 23 2.520 11.735 -0.682 1.00 0.00 C ATOM 0 H ALA A 23 1.749 10.038 0.981 1.00 0.00 H new ATOM 0 HA ALA A 23 1.591 12.927 0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.634 12.573 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.445 11.597 -0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.300 10.829 -1.247 1.00 0.00 H new ATOM 277 N SER A 24 -0.901 11.391 -0.262 1.00 0.00 N ATOM 278 CA SER A 24 -2.198 11.521 -0.994 1.00 0.00 C ATOM 279 C SER A 24 -3.036 12.630 -0.353 1.00 0.00 C ATOM 280 O SER A 24 -4.239 12.520 -0.232 1.00 0.00 O ATOM 281 CB SER A 24 -2.963 10.199 -0.915 1.00 0.00 C ATOM 282 OG SER A 24 -2.132 9.148 -1.391 1.00 0.00 O ATOM 0 H SER A 24 -0.860 10.625 0.411 1.00 0.00 H new ATOM 0 HA SER A 24 -2.002 11.768 -2.038 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.266 10.002 0.113 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.874 10.256 -1.511 1.00 0.00 H new ATOM 0 HG SER A 24 -1.338 9.076 -0.822 1.00 0.00 H new ATOM 288 N MET A 25 -2.405 13.699 0.058 1.00 0.00 N ATOM 289 CA MET A 25 -3.156 14.824 0.695 1.00 0.00 C ATOM 290 C MET A 25 -4.058 14.290 1.813 1.00 0.00 C ATOM 291 O MET A 25 -4.049 13.114 2.122 1.00 0.00 O ATOM 292 CB MET A 25 -4.016 15.524 -0.362 1.00 0.00 C ATOM 293 CG MET A 25 -3.120 16.048 -1.485 1.00 0.00 C ATOM 294 SD MET A 25 -4.148 16.733 -2.811 1.00 0.00 S ATOM 295 CE MET A 25 -4.325 18.407 -2.143 1.00 0.00 C ATOM 0 H MET A 25 -1.398 13.843 -0.020 1.00 0.00 H new ATOM 0 HA MET A 25 -2.444 15.532 1.120 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.753 14.829 -0.765 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.569 16.347 0.091 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.447 16.814 -1.100 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.497 15.242 -1.873 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.935 19.006 -2.819 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.806 18.360 -1.166 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.341 18.864 -2.041 1.00 0.00 H new ATOM 305 N THR A 26 -4.835 15.144 2.420 1.00 0.00 N ATOM 306 CA THR A 26 -5.737 14.685 3.516 1.00 0.00 C ATOM 307 C THR A 26 -6.831 13.789 2.934 1.00 0.00 C ATOM 308 O THR A 26 -6.754 13.353 1.802 1.00 0.00 O ATOM 309 CB THR A 26 -6.378 15.901 4.190 1.00 0.00 C ATOM 310 OG1 THR A 26 -7.221 16.566 3.259 1.00 0.00 O ATOM 311 CG2 THR A 26 -5.284 16.857 4.667 1.00 0.00 C ATOM 0 H THR A 26 -4.885 16.140 2.205 1.00 0.00 H new ATOM 0 HA THR A 26 -5.161 14.123 4.251 1.00 0.00 H new ATOM 0 HB THR A 26 -6.969 15.575 5.046 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.634 17.344 3.689 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.741 17.723 5.147 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.639 16.345 5.381 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.691 17.186 3.814 1.00 0.00 H new ATOM 319 N LEU A 27 -7.849 13.507 3.700 1.00 0.00 N ATOM 320 CA LEU A 27 -8.950 12.638 3.191 1.00 0.00 C ATOM 321 C LEU A 27 -9.713 13.378 2.086 1.00 0.00 C ATOM 322 O LEU A 27 -10.615 14.149 2.351 1.00 0.00 O ATOM 323 CB LEU A 27 -9.906 12.286 4.345 1.00 0.00 C ATOM 324 CG LEU A 27 -9.109 11.899 5.601 1.00 0.00 C ATOM 325 CD1 LEU A 27 -10.088 11.474 6.700 1.00 0.00 C ATOM 326 CD2 LEU A 27 -8.146 10.739 5.290 1.00 0.00 C ATOM 0 H LEU A 27 -7.967 13.840 4.657 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.531 11.718 2.784 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.551 13.137 4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.555 11.461 4.050 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.524 12.756 5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.532 11.197 7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.758 12.302 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.672 10.620 6.357 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.589 10.477 6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.716 9.874 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.450 11.044 4.508 1.00 0.00 H new ATOM 338 N THR A 28 -9.360 13.148 0.851 1.00 0.00 N ATOM 339 CA THR A 28 -10.066 13.836 -0.266 1.00 0.00 C ATOM 340 C THR A 28 -11.548 13.457 -0.241 1.00 0.00 C ATOM 341 O THR A 28 -12.402 14.276 0.036 1.00 0.00 O ATOM 342 CB THR A 28 -9.450 13.406 -1.600 1.00 0.00 C ATOM 343 OG1 THR A 28 -8.048 13.635 -1.566 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.075 14.214 -2.740 1.00 0.00 C ATOM 0 H THR A 28 -8.613 12.514 0.567 1.00 0.00 H new ATOM 0 HA THR A 28 -9.965 14.915 -0.151 1.00 0.00 H new ATOM 0 HB THR A 28 -9.642 12.346 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.651 13.359 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.635 13.906 -3.688 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.150 14.037 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.886 15.275 -2.580 1.00 0.00 H new ATOM 352 N VAL A 29 -11.859 12.220 -0.529 1.00 0.00 N ATOM 353 CA VAL A 29 -13.286 11.778 -0.525 1.00 0.00 C ATOM 354 C VAL A 29 -14.125 12.709 -1.406 1.00 0.00 C ATOM 355 O VAL A 29 -14.773 13.617 -0.925 1.00 0.00 O ATOM 356 CB VAL A 29 -13.825 11.804 0.910 1.00 0.00 C ATOM 357 CG1 VAL A 29 -15.222 11.180 0.946 1.00 0.00 C ATOM 358 CG2 VAL A 29 -12.888 11.006 1.819 1.00 0.00 C ATOM 0 H VAL A 29 -11.184 11.494 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 29 -13.348 10.764 -0.920 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.881 12.836 1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -15.603 11.200 1.967 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -15.891 11.747 0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -15.169 10.148 0.598 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.270 11.023 2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.833 9.975 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -11.893 11.450 1.796 1.00 0.00 H new ATOM 368 N GLN A 30 -14.118 12.490 -2.693 1.00 0.00 N ATOM 369 CA GLN A 30 -14.913 13.361 -3.607 1.00 0.00 C ATOM 370 C GLN A 30 -14.952 12.731 -5.001 1.00 0.00 C ATOM 371 O GLN A 30 -14.270 13.166 -5.909 1.00 0.00 O ATOM 372 CB GLN A 30 -14.264 14.746 -3.687 1.00 0.00 C ATOM 373 CG GLN A 30 -15.163 15.690 -4.489 1.00 0.00 C ATOM 374 CD GLN A 30 -14.581 17.105 -4.451 1.00 0.00 C ATOM 375 OE1 GLN A 30 -14.153 17.627 -5.462 1.00 0.00 O ATOM 376 NE2 GLN A 30 -14.548 17.754 -3.319 1.00 0.00 N ATOM 0 H GLN A 30 -13.595 11.744 -3.152 1.00 0.00 H new ATOM 0 HA GLN A 30 -15.929 13.460 -3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -14.106 15.143 -2.684 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -13.284 14.673 -4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -15.242 15.345 -5.520 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -16.171 15.689 -4.074 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.907 17.317 -2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.163 18.698 -3.283 1.00 0.00 H new ATOM 385 N ALA A 31 -15.745 11.711 -5.179 1.00 0.00 N ATOM 386 CA ALA A 31 -15.829 11.052 -6.514 1.00 0.00 C ATOM 387 C ALA A 31 -16.984 10.047 -6.514 1.00 0.00 C ATOM 388 O ALA A 31 -17.160 9.289 -5.581 1.00 0.00 O ATOM 389 CB ALA A 31 -14.517 10.319 -6.806 1.00 0.00 C ATOM 0 H ALA A 31 -16.340 11.304 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 31 -16.002 11.807 -7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.579 9.837 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.693 11.033 -6.805 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.344 9.564 -6.039 1.00 0.00 H new TER 395 ALA A 31