USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 14 LYS NZ :NH3+ 137:sc= 0.266 (180deg=-0.588) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.2 K(o=-2.6,f=-11) USER MOD Set 1.3: A 22 ASN : amide:sc= -1.68 K(o=-2.6,f=-4.3!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 5:sc= 0.803! USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.0886 (180deg=-0.597) USER MOD Single : A 8 HIS : no HD1:sc= -0.0833 X(o=-0.083,f=-0.07) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -1.22 F(o=-2.6,f=-1.2) USER MOD Single : A 15 HIS : no HD1:sc= -0.974 X(o=-0.97,f=-0.79) USER MOD Single : A 23 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.035) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 66.350 20.458 -7.100 1.00 0.00 N ATOM 2 CA GLY A 1 64.956 20.272 -6.738 1.00 0.00 C ATOM 3 C GLY A 1 64.804 19.468 -5.462 1.00 0.00 C ATOM 4 O GLY A 1 64.045 18.501 -5.414 1.00 0.00 O ATOM 0 H1 GLY A 1 66.410 21.013 -7.978 1.00 0.00 H new ATOM 0 H2 GLY A 1 66.842 20.964 -6.337 1.00 0.00 H new ATOM 0 H3 GLY A 1 66.798 19.531 -7.245 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.481 21.245 -6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.435 19.765 -7.550 1.00 0.00 H new ATOM 10 N TRP A 2 65.531 19.871 -4.425 1.00 0.00 N ATOM 11 CA TRP A 2 65.468 19.176 -3.144 1.00 0.00 C ATOM 12 C TRP A 2 65.737 17.686 -3.327 1.00 0.00 C ATOM 13 O TRP A 2 66.871 17.228 -3.189 1.00 0.00 O ATOM 14 CB TRP A 2 64.091 19.374 -2.507 1.00 0.00 C ATOM 15 CG TRP A 2 63.901 20.817 -2.164 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.188 21.703 -2.901 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.414 21.554 -1.018 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.229 22.940 -2.280 1.00 0.00 N ATOM 19 CE2 TRP A 2 63.972 22.904 -1.117 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.216 21.191 0.094 1.00 0.00 C ATOM 21 CZ2 TRP A 2 64.313 23.863 -0.146 1.00 0.00 C ATOM 22 CZ3 TRP A 2 65.561 22.152 1.074 1.00 0.00 C ATOM 23 CH2 TRP A 2 65.110 23.485 0.953 1.00 0.00 C ATOM 0 H TRP A 2 66.166 20.669 -4.445 1.00 0.00 H new ATOM 0 HA TRP A 2 66.233 19.593 -2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 2 63.311 19.047 -3.194 1.00 0.00 H new ATOM 0 HB3 TRP A 2 64.003 18.762 -1.610 1.00 0.00 H new ATOM 0 HD1 TRP A 2 62.672 21.480 -3.823 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.767 23.776 -2.638 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.566 20.174 0.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 63.967 24.881 -0.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 66.171 21.865 1.917 1.00 0.00 H new ATOM 0 HH2 TRP A 2 65.376 24.215 1.703 1.00 0.00 H new ATOM 34 N GLY A 3 64.686 16.935 -3.638 1.00 0.00 N ATOM 35 CA GLY A 3 64.816 15.504 -3.837 1.00 0.00 C ATOM 36 C GLY A 3 63.468 14.832 -4.011 1.00 0.00 C ATOM 37 O GLY A 3 63.377 13.607 -4.071 1.00 0.00 O ATOM 0 H GLY A 3 63.739 17.296 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 3 65.432 15.314 -4.716 1.00 0.00 H new ATOM 0 HA3 GLY A 3 65.333 15.064 -2.984 1.00 0.00 H new ATOM 41 N SER A 4 62.418 15.643 -4.092 1.00 0.00 N ATOM 42 CA SER A 4 61.068 15.117 -4.261 1.00 0.00 C ATOM 43 C SER A 4 60.093 16.245 -4.581 1.00 0.00 C ATOM 44 O SER A 4 59.929 17.179 -3.796 1.00 0.00 O ATOM 45 CB SER A 4 60.623 14.401 -2.986 1.00 0.00 C ATOM 46 OG SER A 4 60.302 15.366 -1.993 1.00 0.00 O ATOM 0 H SER A 4 62.475 16.660 -4.044 1.00 0.00 H new ATOM 0 HA SER A 4 61.074 14.409 -5.090 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.757 13.772 -3.192 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.416 13.744 -2.628 1.00 0.00 H new ATOM 0 HG SER A 4 60.367 16.265 -2.378 1.00 0.00 H new ATOM 52 N ILE A 5 59.449 16.153 -5.741 1.00 0.00 N ATOM 53 CA ILE A 5 58.491 17.171 -6.159 1.00 0.00 C ATOM 54 C ILE A 5 57.198 17.052 -5.350 1.00 0.00 C ATOM 55 O ILE A 5 56.156 16.663 -5.876 1.00 0.00 O ATOM 56 CB ILE A 5 58.164 17.038 -7.669 1.00 0.00 C ATOM 57 CG1 ILE A 5 57.939 15.554 -8.010 1.00 0.00 C ATOM 58 CG2 ILE A 5 59.333 17.585 -8.502 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.334 15.404 -9.415 1.00 0.00 C ATOM 0 H ILE A 5 59.572 15.388 -6.405 1.00 0.00 H new ATOM 0 HA ILE A 5 58.943 18.146 -5.980 1.00 0.00 H new ATOM 0 HB ILE A 5 57.263 17.608 -7.898 1.00 0.00 H new ATOM 0 HG12 ILE A 5 58.886 15.016 -7.957 1.00 0.00 H new ATOM 0 HG13 ILE A 5 57.275 15.103 -7.273 1.00 0.00 H new ATOM 0 HG21 ILE A 5 59.100 17.490 -9.563 1.00 0.00 H new ATOM 0 HG22 ILE A 5 59.493 18.635 -8.258 1.00 0.00 H new ATOM 0 HG23 ILE A 5 60.237 17.018 -8.277 1.00 0.00 H new ATOM 0 HD11 ILE A 5 57.183 14.347 -9.635 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.377 15.923 -9.456 1.00 0.00 H new ATOM 0 HD13 ILE A 5 58.012 15.835 -10.151 1.00 0.00 H new ATOM 71 N PHE A 6 57.278 17.394 -4.068 1.00 0.00 N ATOM 72 CA PHE A 6 56.113 17.326 -3.191 1.00 0.00 C ATOM 73 C PHE A 6 55.500 15.931 -3.214 1.00 0.00 C ATOM 74 O PHE A 6 54.417 15.710 -2.672 1.00 0.00 O ATOM 75 CB PHE A 6 55.066 18.354 -3.627 1.00 0.00 C ATOM 76 CG PHE A 6 55.666 19.739 -3.568 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.522 20.524 -2.403 1.00 0.00 C ATOM 78 CD2 PHE A 6 56.371 20.250 -4.680 1.00 0.00 C ATOM 79 CE1 PHE A 6 56.083 21.818 -2.349 1.00 0.00 C ATOM 80 CE2 PHE A 6 56.933 21.544 -4.626 1.00 0.00 C ATOM 81 CZ PHE A 6 56.789 22.328 -3.461 1.00 0.00 C ATOM 0 H PHE A 6 58.132 17.719 -3.615 1.00 0.00 H new ATOM 0 HA PHE A 6 56.438 17.549 -2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.726 18.136 -4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.192 18.297 -2.978 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.982 20.134 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 6 56.480 19.651 -5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.973 22.418 -1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 6 57.473 21.934 -5.476 1.00 0.00 H new ATOM 0 HZ PHE A 6 57.219 23.318 -3.420 1.00 0.00 H new ATOM 91 N LYS A 7 56.198 14.990 -3.842 1.00 0.00 N ATOM 92 CA LYS A 7 55.707 13.620 -3.921 1.00 0.00 C ATOM 93 C LYS A 7 55.415 13.080 -2.526 1.00 0.00 C ATOM 94 O LYS A 7 54.259 12.853 -2.166 1.00 0.00 O ATOM 95 CB LYS A 7 56.744 12.731 -4.611 1.00 0.00 C ATOM 96 CG LYS A 7 56.149 11.340 -4.842 1.00 0.00 C ATOM 97 CD LYS A 7 57.133 10.490 -5.647 1.00 0.00 C ATOM 98 CE LYS A 7 56.489 9.145 -5.986 1.00 0.00 C ATOM 99 NZ LYS A 7 55.333 9.365 -6.900 1.00 0.00 N ATOM 0 H LYS A 7 57.096 15.149 -4.299 1.00 0.00 H new ATOM 0 HA LYS A 7 54.785 13.615 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.043 13.173 -5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.642 12.657 -3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.936 10.861 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.202 11.422 -5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.415 11.011 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 7 58.047 10.333 -5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.220 8.488 -6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.156 8.649 -5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.140 8.492 -7.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.494 9.623 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.557 10.133 -7.564 1.00 0.00 H new ATOM 113 N HIS A 8 56.471 12.879 -1.740 1.00 0.00 N ATOM 114 CA HIS A 8 56.323 12.368 -0.379 1.00 0.00 C ATOM 115 C HIS A 8 55.973 13.502 0.581 1.00 0.00 C ATOM 116 O HIS A 8 56.779 13.875 1.434 1.00 0.00 O ATOM 117 CB HIS A 8 57.625 11.700 0.071 1.00 0.00 C ATOM 118 CG HIS A 8 57.405 11.006 1.387 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.286 11.139 2.449 1.00 0.00 N ATOM 120 CD2 HIS A 8 56.410 10.166 1.826 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.809 10.398 3.466 1.00 0.00 C ATOM 122 NE2 HIS A 8 56.667 9.785 3.140 1.00 0.00 N ATOM 0 H HIS A 8 57.435 13.061 -2.021 1.00 0.00 H new ATOM 0 HA HIS A 8 55.516 11.635 -0.369 1.00 0.00 H new ATOM 0 HB2 HIS A 8 57.956 10.982 -0.680 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.414 12.446 0.169 1.00 0.00 H new ATOM 0 HD2 HIS A 8 55.559 9.850 1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.291 10.309 4.429 1.00 0.00 H new ATOM 0 HE2 HIS A 8 56.104 9.170 3.728 1.00 0.00 H new ATOM 130 N GLY A 9 54.768 14.044 0.436 1.00 0.00 N ATOM 131 CA GLY A 9 54.320 15.132 1.290 1.00 0.00 C ATOM 132 C GLY A 9 52.818 15.322 1.219 1.00 0.00 C ATOM 133 O GLY A 9 52.224 15.978 2.075 1.00 0.00 O ATOM 0 H GLY A 9 54.088 13.747 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.612 14.929 2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.818 16.055 0.993 1.00 0.00 H new ATOM 137 N ARG A 10 52.202 14.740 0.193 1.00 0.00 N ATOM 138 CA ARG A 10 50.754 14.841 0.007 1.00 0.00 C ATOM 139 C ARG A 10 50.231 13.614 -0.728 1.00 0.00 C ATOM 140 O ARG A 10 49.029 13.484 -0.963 1.00 0.00 O ATOM 141 CB ARG A 10 50.415 16.103 -0.790 1.00 0.00 C ATOM 142 CG ARG A 10 51.051 16.019 -2.179 1.00 0.00 C ATOM 143 CD ARG A 10 50.959 17.382 -2.870 1.00 0.00 C ATOM 144 NE ARG A 10 49.547 17.858 -2.848 1.00 0.00 N ATOM 145 CZ ARG A 10 49.250 19.040 -3.315 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.504 19.152 -4.379 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.701 20.109 -2.717 1.00 0.00 N ATOM 0 H ARG A 10 52.681 14.194 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 10 50.279 14.897 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.334 16.209 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.779 16.986 -0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.094 15.713 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.544 15.262 -2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.604 18.101 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.311 17.304 -3.899 1.00 0.00 H new ATOM 0 HE ARG A 10 48.813 17.260 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.153 18.316 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.272 20.076 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.285 20.020 -1.885 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.469 21.033 -3.081 1.00 0.00 H new ATOM 161 N HIS A 11 51.144 12.708 -1.079 1.00 0.00 N ATOM 162 CA HIS A 11 50.777 11.475 -1.780 1.00 0.00 C ATOM 163 C HIS A 11 51.497 10.302 -1.181 1.00 0.00 C ATOM 164 O HIS A 11 52.615 10.434 -0.686 1.00 0.00 O ATOM 165 CB HIS A 11 51.094 11.584 -3.273 1.00 0.00 C ATOM 166 CG HIS A 11 50.292 12.702 -3.879 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.007 13.134 -3.659 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 50.810 13.536 -4.858 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 48.731 14.219 -4.487 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 49.851 14.419 -5.187 1.00 0.00 N flip ATOM 0 H HIS A 11 52.142 12.803 -0.890 1.00 0.00 H new ATOM 0 HA HIS A 11 49.703 11.325 -1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.159 11.768 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.862 10.644 -3.774 1.00 0.00 H new ATOM 0 HD1 HIS A 11 48.355 12.723 -2.991 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.803 13.486 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.809 14.779 -4.550 1.00 0.00 H new ATOM 178 N ALA A 12 50.787 9.171 -1.214 1.00 0.00 N ATOM 179 CA ALA A 12 51.237 7.894 -0.659 1.00 0.00 C ATOM 180 C ALA A 12 51.227 7.958 0.837 1.00 0.00 C ATOM 181 O ALA A 12 50.785 7.037 1.517 1.00 0.00 O ATOM 182 CB ALA A 12 52.572 7.656 -1.018 1.00 0.00 C ATOM 0 H ALA A 12 49.861 9.118 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 12 50.573 7.117 -1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.897 6.703 -0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.656 7.623 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.202 8.456 -0.629 1.00 0.00 H new ATOM 188 N ALA A 13 51.488 9.185 1.335 1.00 0.00 N ATOM 189 CA ALA A 13 51.181 9.401 2.696 1.00 0.00 C ATOM 190 C ALA A 13 49.679 9.165 2.545 1.00 0.00 C ATOM 191 O ALA A 13 48.876 9.207 3.476 1.00 0.00 O ATOM 192 CB ALA A 13 51.501 10.824 3.139 1.00 0.00 C ATOM 0 H ALA A 13 51.886 9.973 0.825 1.00 0.00 H new ATOM 0 HA ALA A 13 51.713 8.802 3.435 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.248 10.943 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.564 11.019 2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.920 11.529 2.545 1.00 0.00 H new ATOM 198 N LYS A 14 49.394 8.828 1.224 1.00 0.00 N ATOM 199 CA LYS A 14 48.065 8.471 0.735 1.00 0.00 C ATOM 200 C LYS A 14 48.012 7.031 0.248 1.00 0.00 C ATOM 201 O LYS A 14 48.943 6.275 0.431 1.00 0.00 O ATOM 202 CB LYS A 14 47.821 9.335 -0.484 1.00 0.00 C ATOM 203 CG LYS A 14 46.327 9.371 -0.917 1.00 0.00 C ATOM 204 CD LYS A 14 45.945 10.778 -1.404 1.00 0.00 C ATOM 205 CE LYS A 14 44.568 10.734 -2.071 1.00 0.00 C ATOM 206 NZ LYS A 14 43.634 9.931 -1.232 1.00 0.00 N ATOM 0 H LYS A 14 50.108 8.808 0.496 1.00 0.00 H new ATOM 0 HA LYS A 14 47.340 8.605 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.157 10.351 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.424 8.963 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.154 8.645 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.692 9.084 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.932 11.473 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.691 11.145 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.181 11.745 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.648 10.296 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.713 10.412 -1.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.509 8.989 -1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.027 9.831 -0.274 1.00 0.00 H new ATOM 220 N HIS A 15 46.900 6.701 -0.421 1.00 0.00 N ATOM 221 CA HIS A 15 46.674 5.375 -1.008 1.00 0.00 C ATOM 222 C HIS A 15 47.302 4.274 -0.176 1.00 0.00 C ATOM 223 O HIS A 15 47.535 3.174 -0.670 1.00 0.00 O ATOM 224 CB HIS A 15 47.249 5.332 -2.425 1.00 0.00 C ATOM 225 CG HIS A 15 46.834 4.052 -3.099 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.511 3.782 -3.418 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.552 2.961 -3.519 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.476 2.571 -4.004 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.693 2.026 -4.090 1.00 0.00 N ATOM 0 H HIS A 15 46.128 7.350 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 15 45.598 5.205 -1.034 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.894 6.188 -2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.336 5.400 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.621 2.845 -3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.574 2.097 -4.361 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.940 1.120 -4.488 1.00 0.00 H new ATOM 237 N ILE A 16 47.566 4.591 1.082 1.00 0.00 N ATOM 238 CA ILE A 16 48.160 3.662 2.005 1.00 0.00 C ATOM 239 C ILE A 16 48.454 4.353 3.285 1.00 0.00 C ATOM 240 O ILE A 16 48.090 3.902 4.371 1.00 0.00 O ATOM 241 CB ILE A 16 49.420 2.951 1.423 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.189 2.235 2.559 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.359 3.968 0.720 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.224 1.236 1.995 1.00 0.00 C ATOM 0 H ILE A 16 47.370 5.507 1.485 1.00 0.00 H new ATOM 0 HA ILE A 16 47.440 2.865 2.190 1.00 0.00 H new ATOM 0 HB ILE A 16 49.089 2.220 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.695 2.974 3.180 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.484 1.707 3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.230 3.446 0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.824 4.453 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.684 4.720 1.439 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.747 0.750 2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.713 0.483 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.943 1.769 1.373 1.00 0.00 H new ATOM 256 N GLY A 17 49.009 5.487 3.128 1.00 0.00 N ATOM 257 CA GLY A 17 49.252 6.334 4.254 1.00 0.00 C ATOM 258 C GLY A 17 47.904 6.887 4.637 1.00 0.00 C ATOM 259 O GLY A 17 47.708 7.412 5.733 1.00 0.00 O ATOM 0 H GLY A 17 49.311 5.865 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.696 5.775 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.947 7.134 4.001 1.00 0.00 H new ATOM 263 N HIS A 18 46.944 6.715 3.699 1.00 0.00 N ATOM 264 CA HIS A 18 45.565 7.153 3.925 1.00 0.00 C ATOM 265 C HIS A 18 44.761 5.995 4.528 1.00 0.00 C ATOM 266 O HIS A 18 44.069 6.180 5.526 1.00 0.00 O ATOM 267 CB HIS A 18 44.917 7.613 2.589 1.00 0.00 C ATOM 268 CG HIS A 18 44.946 9.121 2.464 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.068 9.808 1.642 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.741 10.079 3.047 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.352 11.119 1.749 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.363 11.339 2.593 1.00 0.00 N ATOM 0 H HIS A 18 47.105 6.280 2.791 1.00 0.00 H new ATOM 0 HA HIS A 18 45.565 7.997 4.615 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.448 7.165 1.749 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.887 7.260 2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.537 9.884 3.750 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.826 11.898 1.217 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.771 12.238 2.850 1.00 0.00 H new ATOM 280 N ALA A 19 44.863 4.807 3.912 1.00 0.00 N ATOM 281 CA ALA A 19 44.138 3.623 4.394 1.00 0.00 C ATOM 282 C ALA A 19 44.162 2.529 3.329 1.00 0.00 C ATOM 283 O ALA A 19 43.384 1.577 3.392 1.00 0.00 O ATOM 284 CB ALA A 19 42.679 3.976 4.722 1.00 0.00 C ATOM 0 H ALA A 19 45.437 4.642 3.085 1.00 0.00 H new ATOM 0 HA ALA A 19 44.629 3.267 5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.160 3.086 5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.655 4.743 5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.185 4.351 3.826 1.00 0.00 H new ATOM 290 N ALA A 20 45.037 2.679 2.343 1.00 0.00 N ATOM 291 CA ALA A 20 45.115 1.701 1.268 1.00 0.00 C ATOM 292 C ALA A 20 43.759 1.602 0.584 1.00 0.00 C ATOM 293 O ALA A 20 43.520 0.717 -0.237 1.00 0.00 O ATOM 294 CB ALA A 20 45.533 0.344 1.821 1.00 0.00 C ATOM 0 H ALA A 20 45.693 3.456 2.266 1.00 0.00 H new ATOM 0 HA ALA A 20 45.863 2.017 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.588 -0.379 1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.510 0.430 2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.800 0.009 2.555 1.00 0.00 H new ATOM 300 N VAL A 21 42.871 2.530 0.944 1.00 0.00 N ATOM 301 CA VAL A 21 41.520 2.578 0.387 1.00 0.00 C ATOM 302 C VAL A 21 41.073 4.031 0.235 1.00 0.00 C ATOM 303 O VAL A 21 40.054 4.298 -0.398 1.00 0.00 O ATOM 304 CB VAL A 21 40.523 1.842 1.307 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.102 1.935 0.726 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.942 0.369 1.428 1.00 0.00 C ATOM 0 H VAL A 21 43.067 3.264 1.625 1.00 0.00 H new ATOM 0 HA VAL A 21 41.536 2.088 -0.587 1.00 0.00 H new ATOM 0 HB VAL A 21 40.529 2.306 2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.406 1.413 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.809 2.982 0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.082 1.476 -0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.241 -0.156 2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.938 -0.093 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.944 0.309 1.852 1.00 0.00 H new ATOM 316 N ASN A 22 41.867 4.945 0.825 1.00 0.00 N ATOM 317 CA ASN A 22 41.620 6.406 0.795 1.00 0.00 C ATOM 318 C ASN A 22 41.093 6.897 2.140 1.00 0.00 C ATOM 319 O ASN A 22 41.408 8.006 2.567 1.00 0.00 O ATOM 320 CB ASN A 22 40.624 6.818 -0.301 1.00 0.00 C ATOM 321 CG ASN A 22 40.674 8.337 -0.497 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.809 9.080 0.454 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.571 8.831 -1.701 1.00 0.00 N ATOM 0 H ASN A 22 42.708 4.690 1.343 1.00 0.00 H new ATOM 0 HA ASN A 22 42.583 6.867 0.575 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.867 6.312 -1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.616 6.510 -0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.604 9.841 -1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.458 8.207 -2.500 1.00 0.00 H new ATOM 330 N HIS A 23 40.282 6.064 2.786 1.00 0.00 N ATOM 331 CA HIS A 23 39.682 6.395 4.085 1.00 0.00 C ATOM 332 C HIS A 23 38.412 7.225 3.889 1.00 0.00 C ATOM 333 O HIS A 23 38.041 8.019 4.753 1.00 0.00 O ATOM 334 CB HIS A 23 40.676 7.166 4.987 1.00 0.00 C ATOM 335 CG HIS A 23 40.315 6.973 6.440 1.00 0.00 C ATOM 336 ND1 HIS A 23 41.200 7.262 7.466 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.169 6.524 7.047 1.00 0.00 C ATOM 338 CE1 HIS A 23 40.578 6.987 8.627 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.337 6.533 8.429 1.00 0.00 N ATOM 0 H HIS A 23 40.020 5.144 2.431 1.00 0.00 H new ATOM 0 HA HIS A 23 39.428 5.457 4.579 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.692 6.813 4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.658 8.227 4.738 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.273 6.211 6.531 1.00 0.00 H new ATOM 0 HE1 HIS A 23 41.027 7.117 9.600 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.659 6.253 9.138 1.00 0.00 H new ATOM 347 N TYR A 24 37.753 7.035 2.752 1.00 0.00 N ATOM 348 CA TYR A 24 36.529 7.773 2.461 1.00 0.00 C ATOM 349 C TYR A 24 35.489 7.531 3.550 1.00 0.00 C ATOM 350 O TYR A 24 34.543 8.304 3.702 1.00 0.00 O ATOM 351 CB TYR A 24 35.963 7.339 1.107 1.00 0.00 C ATOM 352 CG TYR A 24 34.727 8.150 0.798 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.456 7.677 1.191 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.842 9.381 0.116 1.00 0.00 C ATOM 355 CE1 TYR A 24 32.301 8.435 0.903 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.687 10.138 -0.172 1.00 0.00 C ATOM 357 CZ TYR A 24 32.416 9.666 0.221 1.00 0.00 C ATOM 358 OH TYR A 24 31.288 10.418 -0.042 1.00 0.00 O ATOM 0 H TYR A 24 38.042 6.383 2.023 1.00 0.00 H new ATOM 0 HA TYR A 24 36.767 8.836 2.429 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.710 7.481 0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.719 6.277 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.368 6.735 1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.814 9.743 -0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.329 8.073 1.204 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.775 11.080 -0.694 1.00 0.00 H new ATOM 0 HH TYR A 24 31.544 11.236 -0.517 1.00 0.00 H new ATOM 368 N LEU A 25 35.672 6.454 4.305 1.00 0.00 N ATOM 369 CA LEU A 25 34.744 6.117 5.380 1.00 0.00 C ATOM 370 C LEU A 25 34.882 7.118 6.527 1.00 0.00 C ATOM 371 O LEU A 25 34.161 8.115 6.585 1.00 0.00 O ATOM 372 CB LEU A 25 35.030 4.694 5.887 1.00 0.00 C ATOM 373 CG LEU A 25 34.464 3.653 4.909 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.958 3.940 3.483 1.00 0.00 C ATOM 375 CD2 LEU A 25 34.928 2.257 5.338 1.00 0.00 C ATOM 0 H LEU A 25 36.449 5.802 4.195 1.00 0.00 H new ATOM 0 HA LEU A 25 33.725 6.161 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.105 4.550 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.585 4.556 6.873 1.00 0.00 H new ATOM 0 HG LEU A 25 33.375 3.704 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.550 3.195 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.628 4.933 3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.047 3.896 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 25 34.530 1.513 4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.017 2.216 5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.568 2.047 6.345 1.00 0.00 H new TER 387 LEU A 25