USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 150 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 SER N :NH3+ 156:sc= 0.064 (180deg=0.000539) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0487 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 1:sc= 0.426 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0596) USER MOD Single : A 16 GLN : amide:sc= 0.961 K(o=0.96,f=-0.38) USER MOD Single : A 18 TYR OH : rot -94:sc= 0.0103 USER MOD Single : A 20 ASN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.025 -1.955 -7.540 1.00 0.00 N ATOM 2 CA SER A 1 0.400 -1.527 -6.209 1.00 0.00 C ATOM 3 C SER A 1 0.995 -2.719 -5.452 1.00 0.00 C ATOM 4 O SER A 1 0.341 -3.750 -5.313 1.00 0.00 O ATOM 5 CB SER A 1 -0.837 -0.980 -5.499 1.00 0.00 C ATOM 6 OG SER A 1 -1.468 0.038 -6.292 1.00 0.00 O ATOM 0 H1 SER A 1 -0.716 -1.327 -7.911 1.00 0.00 H new ATOM 0 H2 SER A 1 0.856 -1.916 -8.164 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.335 -2.930 -7.503 1.00 0.00 H new ATOM 0 HA SER A 1 1.151 -0.738 -6.252 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.542 -1.790 -5.310 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.555 -0.570 -4.529 1.00 0.00 H new ATOM 0 HG SER A 1 -2.259 0.375 -5.822 1.00 0.00 H new ATOM 14 N PRO A 2 2.234 -2.595 -4.960 1.00 0.00 N ATOM 15 CA PRO A 2 2.937 -3.704 -4.327 1.00 0.00 C ATOM 16 C PRO A 2 2.442 -4.034 -2.910 1.00 0.00 C ATOM 17 O PRO A 2 2.339 -3.150 -2.057 1.00 0.00 O ATOM 18 CB PRO A 2 4.389 -3.220 -4.284 1.00 0.00 C ATOM 19 CG PRO A 2 4.295 -1.735 -4.214 1.00 0.00 C ATOM 20 CD PRO A 2 3.045 -1.356 -4.960 1.00 0.00 C ATOM 0 HA PRO A 2 2.782 -4.630 -4.881 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.915 -3.624 -3.419 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.939 -3.540 -5.169 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.248 -1.397 -3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.172 -1.268 -4.662 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.521 -0.536 -4.469 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.271 -1.027 -5.974 1.00 0.00 H new ATOM 28 N PRO A 3 2.089 -5.318 -2.670 1.00 0.00 N ATOM 29 CA PRO A 3 1.748 -5.826 -1.332 1.00 0.00 C ATOM 30 C PRO A 3 2.848 -5.598 -0.238 1.00 0.00 C ATOM 31 O PRO A 3 2.499 -5.354 0.918 1.00 0.00 O ATOM 32 CB PRO A 3 1.470 -7.316 -1.550 1.00 0.00 C ATOM 33 CG PRO A 3 1.117 -7.420 -2.988 1.00 0.00 C ATOM 34 CD PRO A 3 1.914 -6.359 -3.696 1.00 0.00 C ATOM 0 HA PRO A 3 0.895 -5.279 -0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.344 -7.922 -1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.656 -7.665 -0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.356 -8.410 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.048 -7.268 -3.138 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.872 -6.743 -4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.386 -5.977 -4.570 1.00 0.00 H new ATOM 42 N PRO A 4 4.186 -5.745 -0.552 1.00 0.00 N ATOM 43 CA PRO A 4 5.245 -5.389 0.393 1.00 0.00 C ATOM 44 C PRO A 4 5.158 -3.909 0.763 1.00 0.00 C ATOM 45 O PRO A 4 5.606 -3.024 0.009 1.00 0.00 O ATOM 46 CB PRO A 4 6.541 -5.671 -0.373 1.00 0.00 C ATOM 47 CG PRO A 4 6.152 -6.657 -1.410 1.00 0.00 C ATOM 48 CD PRO A 4 4.741 -6.322 -1.777 1.00 0.00 C ATOM 0 HA PRO A 4 5.177 -5.948 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.943 -4.762 -0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.312 -6.071 0.285 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.808 -6.592 -2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.226 -7.676 -1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.701 -5.615 -2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.188 -7.208 -2.087 1.00 0.00 H new ATOM 56 N ARG A 5 4.554 -3.646 1.889 1.00 0.00 N ATOM 57 CA ARG A 5 4.304 -2.304 2.324 1.00 0.00 C ATOM 58 C ARG A 5 5.508 -1.724 3.050 1.00 0.00 C ATOM 59 O ARG A 5 6.194 -2.419 3.812 1.00 0.00 O ATOM 60 CB ARG A 5 3.036 -2.236 3.197 1.00 0.00 C ATOM 61 CG ARG A 5 3.099 -3.053 4.480 1.00 0.00 C ATOM 62 CD ARG A 5 1.812 -2.959 5.279 1.00 0.00 C ATOM 63 NE ARG A 5 1.469 -1.572 5.593 1.00 0.00 N ATOM 64 CZ ARG A 5 1.283 -1.061 6.811 1.00 0.00 C ATOM 65 NH1 ARG A 5 1.446 -1.806 7.893 1.00 0.00 N ATOM 66 NH2 ARG A 5 0.964 0.213 6.931 1.00 0.00 N ATOM 0 H ARG A 5 4.220 -4.363 2.533 1.00 0.00 H new ATOM 0 HA ARG A 5 4.133 -1.692 1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.845 -1.194 3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.186 -2.579 2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.298 -4.096 4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.931 -2.704 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.999 -3.416 4.714 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.916 -3.526 6.204 1.00 0.00 H new ATOM 0 HE ARG A 5 1.362 -0.934 4.804 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.717 -2.785 7.802 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.300 -1.401 8.818 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.863 0.794 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.819 0.617 7.856 1.00 0.00 H new ATOM 80 N GLY A 6 5.768 -0.478 2.788 1.00 0.00 N ATOM 81 CA GLY A 6 6.850 0.227 3.402 1.00 0.00 C ATOM 82 C GLY A 6 6.625 1.691 3.224 1.00 0.00 C ATOM 83 O GLY A 6 5.842 2.085 2.334 1.00 0.00 O ATOM 0 H GLY A 6 5.226 0.084 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.910 -0.021 4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.798 -0.068 2.952 1.00 0.00 H new ATOM 87 N SER A 7 7.265 2.497 4.023 1.00 0.00 N ATOM 88 CA SER A 7 7.051 3.917 3.985 1.00 0.00 C ATOM 89 C SER A 7 7.817 4.549 2.816 1.00 0.00 C ATOM 90 O SER A 7 8.998 4.904 2.923 1.00 0.00 O ATOM 91 CB SER A 7 7.435 4.551 5.323 1.00 0.00 C ATOM 92 OG SER A 7 7.001 5.902 5.417 1.00 0.00 O ATOM 0 H SER A 7 7.947 2.191 4.717 1.00 0.00 H new ATOM 0 HA SER A 7 5.990 4.108 3.821 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.998 3.972 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.517 4.508 5.447 1.00 0.00 H new ATOM 0 HG SER A 7 7.264 6.270 6.286 1.00 0.00 H new ATOM 98 N SER A 8 7.162 4.589 1.693 1.00 0.00 N ATOM 99 CA SER A 8 7.653 5.175 0.481 1.00 0.00 C ATOM 100 C SER A 8 6.433 5.583 -0.324 1.00 0.00 C ATOM 101 O SER A 8 5.361 4.975 -0.131 1.00 0.00 O ATOM 102 CB SER A 8 8.495 4.155 -0.310 1.00 0.00 C ATOM 103 OG SER A 8 9.639 3.748 0.427 1.00 0.00 O ATOM 0 H SER A 8 6.226 4.195 1.593 1.00 0.00 H new ATOM 0 HA SER A 8 8.294 6.031 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.885 3.284 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.807 4.595 -1.257 1.00 0.00 H new ATOM 0 HG SER A 8 9.644 4.197 1.298 1.00 0.00 H new ATOM 109 N PRO A 9 6.545 6.623 -1.184 1.00 0.00 N ATOM 110 CA PRO A 9 5.431 7.097 -2.025 1.00 0.00 C ATOM 111 C PRO A 9 4.758 5.956 -2.782 1.00 0.00 C ATOM 112 O PRO A 9 3.579 5.690 -2.591 1.00 0.00 O ATOM 113 CB PRO A 9 6.113 8.057 -3.000 1.00 0.00 C ATOM 114 CG PRO A 9 7.273 8.584 -2.238 1.00 0.00 C ATOM 115 CD PRO A 9 7.761 7.445 -1.389 1.00 0.00 C ATOM 0 HA PRO A 9 4.637 7.558 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.432 7.544 -3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.440 8.858 -3.307 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.056 8.933 -2.911 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.981 9.434 -1.621 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.548 6.880 -1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.172 7.797 -0.443 1.00 0.00 H new ATOM 123 N GLY A 10 5.533 5.229 -3.556 1.00 0.00 N ATOM 124 CA GLY A 10 4.997 4.133 -4.324 1.00 0.00 C ATOM 125 C GLY A 10 4.984 2.837 -3.540 1.00 0.00 C ATOM 126 O GLY A 10 5.206 1.756 -4.094 1.00 0.00 O ATOM 0 H GLY A 10 6.536 5.379 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.982 4.375 -4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.590 4.002 -5.229 1.00 0.00 H new ATOM 130 N GLY A 11 4.721 2.937 -2.264 1.00 0.00 N ATOM 131 CA GLY A 11 4.687 1.784 -1.428 1.00 0.00 C ATOM 132 C GLY A 11 3.391 1.676 -0.686 1.00 0.00 C ATOM 133 O GLY A 11 2.328 1.487 -1.296 1.00 0.00 O ATOM 0 H GLY A 11 4.527 3.816 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.835 0.890 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.511 1.826 -0.716 1.00 0.00 H new ATOM 137 N ASP A 12 3.459 1.874 0.622 1.00 0.00 N ATOM 138 CA ASP A 12 2.297 1.707 1.497 1.00 0.00 C ATOM 139 C ASP A 12 1.205 2.722 1.202 1.00 0.00 C ATOM 140 O ASP A 12 0.041 2.458 1.443 1.00 0.00 O ATOM 141 CB ASP A 12 2.701 1.740 2.974 1.00 0.00 C ATOM 142 CG ASP A 12 1.545 1.465 3.923 1.00 0.00 C ATOM 143 OD1 ASP A 12 0.980 0.367 3.882 1.00 0.00 O ATOM 144 OD2 ASP A 12 1.243 2.310 4.783 1.00 0.00 O ATOM 0 H ASP A 12 4.311 2.153 1.108 1.00 0.00 H new ATOM 0 HA ASP A 12 1.881 0.722 1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.485 1.002 3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.126 2.717 3.205 1.00 0.00 H new ATOM 149 N LYS A 13 1.583 3.873 0.633 1.00 0.00 N ATOM 150 CA LYS A 13 0.594 4.879 0.236 1.00 0.00 C ATOM 151 C LYS A 13 -0.451 4.263 -0.690 1.00 0.00 C ATOM 152 O LYS A 13 -1.640 4.316 -0.413 1.00 0.00 O ATOM 153 CB LYS A 13 1.243 6.079 -0.473 1.00 0.00 C ATOM 154 CG LYS A 13 0.217 7.068 -1.051 1.00 0.00 C ATOM 155 CD LYS A 13 -0.626 7.740 0.030 1.00 0.00 C ATOM 156 CE LYS A 13 -1.833 8.454 -0.570 1.00 0.00 C ATOM 157 NZ LYS A 13 -1.458 9.461 -1.576 1.00 0.00 N ATOM 0 H LYS A 13 2.552 4.128 0.440 1.00 0.00 H new ATOM 0 HA LYS A 13 0.121 5.235 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.887 6.604 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.881 5.715 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.739 7.832 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.440 6.541 -1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.963 6.992 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.014 8.456 0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.494 7.718 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.397 8.937 0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.299 10.007 -1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.744 10.103 -1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.065 8.986 -2.413 1.00 0.00 H new ATOM 171 N LEU A 14 0.008 3.637 -1.756 1.00 0.00 N ATOM 172 CA LEU A 14 -0.899 3.040 -2.714 1.00 0.00 C ATOM 173 C LEU A 14 -1.526 1.783 -2.164 1.00 0.00 C ATOM 174 O LEU A 14 -2.609 1.414 -2.566 1.00 0.00 O ATOM 175 CB LEU A 14 -0.244 2.781 -4.089 1.00 0.00 C ATOM 176 CG LEU A 14 0.012 4.007 -5.005 1.00 0.00 C ATOM 177 CD1 LEU A 14 -1.272 4.771 -5.277 1.00 0.00 C ATOM 178 CD2 LEU A 14 1.076 4.929 -4.445 1.00 0.00 C ATOM 0 H LEU A 14 0.997 3.529 -1.979 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.689 3.772 -2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.711 2.284 -3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.875 2.080 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 14 0.386 3.617 -5.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.058 5.624 -5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.989 4.114 -5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.692 5.124 -4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.220 5.772 -5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.761 5.297 -3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.014 4.383 -4.342 1.00 0.00 H new ATOM 190 N TRP A 15 -0.847 1.151 -1.224 1.00 0.00 N ATOM 191 CA TRP A 15 -1.346 -0.055 -0.569 1.00 0.00 C ATOM 192 C TRP A 15 -2.640 0.309 0.160 1.00 0.00 C ATOM 193 O TRP A 15 -3.695 -0.333 -0.011 1.00 0.00 O ATOM 194 CB TRP A 15 -0.309 -0.535 0.466 1.00 0.00 C ATOM 195 CG TRP A 15 -0.462 -1.929 0.995 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.383 -2.951 0.761 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.493 -2.451 1.835 1.00 0.00 C ATOM 198 NE1 TRP A 15 -0.044 -4.080 1.409 1.00 0.00 N ATOM 199 CE2 TRP A 15 -1.198 -3.801 2.068 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.626 -1.914 2.406 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -2.008 -4.610 2.855 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -3.421 -2.703 3.164 1.00 0.00 C ATOM 203 CH2 TRP A 15 -3.121 -4.033 3.389 1.00 0.00 C ATOM 0 H TRP A 15 0.067 1.456 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.522 -0.843 -1.301 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.680 -0.451 0.016 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.334 0.152 1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.271 -2.889 0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.428 -4.984 1.398 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.876 -0.875 2.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.767 -5.647 3.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.313 -2.283 3.605 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.783 -4.628 4.001 1.00 0.00 H new ATOM 214 N GLN A 16 -2.566 1.395 0.912 1.00 0.00 N ATOM 215 CA GLN A 16 -3.668 1.877 1.737 1.00 0.00 C ATOM 216 C GLN A 16 -4.794 2.457 0.888 1.00 0.00 C ATOM 217 O GLN A 16 -5.845 2.840 1.406 1.00 0.00 O ATOM 218 CB GLN A 16 -3.168 2.933 2.722 1.00 0.00 C ATOM 219 CG GLN A 16 -2.066 2.437 3.639 1.00 0.00 C ATOM 220 CD GLN A 16 -2.491 1.330 4.565 1.00 0.00 C ATOM 221 OE1 GLN A 16 -3.647 1.256 4.998 1.00 0.00 O ATOM 222 NE2 GLN A 16 -1.587 0.440 4.853 1.00 0.00 N ATOM 0 H GLN A 16 -1.729 1.976 0.969 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.064 1.024 2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.803 3.795 2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.006 3.277 3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.232 2.088 3.031 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.699 3.273 4.234 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.643 0.532 4.478 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.822 -0.350 5.454 1.00 0.00 H new ATOM 231 N ILE A 17 -4.561 2.529 -0.401 1.00 0.00 N ATOM 232 CA ILE A 17 -5.522 3.048 -1.346 1.00 0.00 C ATOM 233 C ILE A 17 -5.892 1.905 -2.345 1.00 0.00 C ATOM 234 O ILE A 17 -6.508 2.117 -3.395 1.00 0.00 O ATOM 235 CB ILE A 17 -4.919 4.321 -2.094 1.00 0.00 C ATOM 236 CG1 ILE A 17 -4.431 5.397 -1.093 1.00 0.00 C ATOM 237 CG2 ILE A 17 -5.911 4.963 -3.053 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.503 5.980 -0.189 1.00 0.00 C ATOM 0 H ILE A 17 -3.687 2.225 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.428 3.377 -0.836 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.073 3.944 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.651 4.961 -0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.972 6.210 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.447 5.824 -3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.204 4.238 -3.812 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.793 5.287 -2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.057 6.723 0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.274 6.452 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.948 5.184 0.408 1.00 0.00 H new ATOM 250 N TYR A 18 -5.540 0.682 -1.981 1.00 0.00 N ATOM 251 CA TYR A 18 -5.759 -0.461 -2.863 1.00 0.00 C ATOM 252 C TYR A 18 -6.252 -1.714 -2.118 1.00 0.00 C ATOM 253 O TYR A 18 -7.101 -2.450 -2.623 1.00 0.00 O ATOM 254 CB TYR A 18 -4.476 -0.679 -3.700 1.00 0.00 C ATOM 255 CG TYR A 18 -3.814 -2.032 -3.714 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.037 -2.434 -2.654 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.888 -2.855 -4.830 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.343 -3.624 -2.686 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.216 -4.056 -4.869 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.443 -4.436 -3.797 1.00 0.00 C ATOM 261 OH TYR A 18 -1.734 -5.609 -3.855 1.00 0.00 O ATOM 0 H TYR A 18 -5.104 0.453 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.581 -0.246 -3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.713 -0.422 -4.732 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.735 0.042 -3.354 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.969 -1.805 -1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.481 -2.549 -5.679 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.727 -3.918 -1.849 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.295 -4.695 -5.736 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.886 -5.456 -4.322 1.00 0.00 H new ATOM 271 N LEU A 19 -5.723 -1.956 -0.940 1.00 0.00 N ATOM 272 CA LEU A 19 -6.152 -3.095 -0.126 1.00 0.00 C ATOM 273 C LEU A 19 -6.907 -2.653 1.101 1.00 0.00 C ATOM 274 O LEU A 19 -7.618 -3.436 1.735 1.00 0.00 O ATOM 275 CB LEU A 19 -4.962 -3.958 0.274 1.00 0.00 C ATOM 276 CG LEU A 19 -4.602 -5.102 -0.661 1.00 0.00 C ATOM 277 CD1 LEU A 19 -3.354 -5.811 -0.172 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.745 -6.075 -0.717 1.00 0.00 C ATOM 0 H LEU A 19 -4.993 -1.384 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.828 -3.690 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.090 -3.311 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.161 -4.375 1.261 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.409 -4.701 -1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.109 -6.627 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.524 -5.105 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.530 -6.211 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.491 -6.897 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.938 -6.467 0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.636 -5.568 -1.087 1.00 0.00 H new ATOM 290 N ASN A 20 -6.756 -1.419 1.431 1.00 0.00 N ATOM 291 CA ASN A 20 -7.386 -0.863 2.588 1.00 0.00 C ATOM 292 C ASN A 20 -8.557 -0.011 2.163 1.00 0.00 C ATOM 293 O ASN A 20 -8.354 1.140 1.749 1.00 0.00 O ATOM 294 CB ASN A 20 -6.361 -0.087 3.412 1.00 0.00 C ATOM 295 CG ASN A 20 -6.943 0.683 4.578 1.00 0.00 C ATOM 296 OD1 ASN A 20 -7.080 0.155 5.680 1.00 0.00 O ATOM 297 ND2 ASN A 20 -7.262 1.923 4.354 1.00 0.00 N ATOM 298 OXT ASN A 20 -9.694 -0.512 2.192 1.00 0.00 O ATOM 0 H ASN A 20 -6.187 -0.756 0.904 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.775 -1.656 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.615 -0.786 3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.840 0.611 2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -7.642 2.496 5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.133 2.323 3.425 1.00 0.00 H new TER 305 ASN A 20