USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 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 13 ASN : amide:sc= -3.35! C(o=-3.4!,f=-3.9!) USER MOD Set 1.2: A 17 SER OG : rot -170:sc= -0.013 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 45:sc= 1.36 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0054) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.539 0.080 0.064 1.00 62.34 N ATOM 2 CA GLY A 1 2.159 0.100 -1.248 1.00 45.52 C ATOM 3 C GLY A 1 2.352 1.508 -1.776 1.00 51.23 C ATOM 4 O GLY A 1 1.952 1.817 -2.899 1.00 72.02 O ATOM 0 H1 GLY A 1 1.429 -0.904 0.381 1.00 62.34 H new ATOM 0 H2 GLY A 1 2.139 0.596 0.739 1.00 62.34 H new ATOM 0 H3 GLY A 1 0.605 0.534 0.013 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.125 -0.402 -1.198 1.00 45.52 H new ATOM 0 HA3 GLY A 1 1.542 -0.466 -1.947 1.00 45.52 H new ATOM 8 N ILE A 2 2.964 2.364 -0.965 1.00 43.12 N ATOM 9 CA ILE A 2 3.208 3.747 -1.357 1.00 71.44 C ATOM 10 C ILE A 2 3.850 3.821 -2.739 1.00 14.33 C ATOM 11 O ILE A 2 3.188 4.144 -3.726 1.00 1.13 O ATOM 12 CB ILE A 2 4.115 4.468 -0.343 1.00 14.21 C ATOM 13 CG1 ILE A 2 5.087 3.477 0.300 1.00 13.24 C ATOM 14 CG2 ILE A 2 3.274 5.160 0.720 1.00 3.10 C ATOM 15 CD1 ILE A 2 6.504 3.997 0.396 1.00 61.41 C ATOM 0 H ILE A 2 3.300 2.124 -0.032 1.00 43.12 H new ATOM 0 HA ILE A 2 2.238 4.244 -1.382 1.00 71.44 H new ATOM 0 HB ILE A 2 4.695 5.226 -0.870 1.00 14.21 H new ATOM 0 HG12 ILE A 2 4.731 3.228 1.300 1.00 13.24 H new ATOM 0 HG13 ILE A 2 5.086 2.553 -0.278 1.00 13.24 H new ATOM 0 HG21 ILE A 2 3.929 5.665 1.430 1.00 3.10 H new ATOM 0 HG22 ILE A 2 2.619 5.891 0.247 1.00 3.10 H new ATOM 0 HG23 ILE A 2 2.671 4.420 1.246 1.00 3.10 H new ATOM 0 HD11 ILE A 2 7.138 3.242 0.862 1.00 61.41 H new ATOM 0 HD12 ILE A 2 6.879 4.219 -0.603 1.00 61.41 H new ATOM 0 HD13 ILE A 2 6.518 4.905 0.999 1.00 61.41 H new ATOM 27 N PHE A 3 5.142 3.519 -2.802 1.00 21.12 N ATOM 28 CA PHE A 3 5.874 3.551 -4.063 1.00 30.33 C ATOM 29 C PHE A 3 5.263 2.582 -5.071 1.00 30.22 C ATOM 30 O PHE A 3 5.542 2.656 -6.267 1.00 43.13 O ATOM 31 CB PHE A 3 7.346 3.203 -3.831 1.00 71.43 C ATOM 32 CG PHE A 3 7.547 1.993 -2.963 1.00 54.33 C ATOM 33 CD1 PHE A 3 7.131 0.742 -3.389 1.00 63.12 C ATOM 34 CD2 PHE A 3 8.151 2.108 -1.722 1.00 21.21 C ATOM 35 CE1 PHE A 3 7.314 -0.372 -2.592 1.00 61.21 C ATOM 36 CE2 PHE A 3 8.337 0.997 -0.920 1.00 50.05 C ATOM 37 CZ PHE A 3 7.919 -0.245 -1.357 1.00 12.22 C ATOM 0 H PHE A 3 5.704 3.249 -1.995 1.00 21.12 H new ATOM 0 HA PHE A 3 5.806 4.560 -4.469 1.00 30.33 H new ATOM 0 HB2 PHE A 3 7.827 3.033 -4.794 1.00 71.43 H new ATOM 0 HB3 PHE A 3 7.845 4.056 -3.372 1.00 71.43 H new ATOM 0 HD1 PHE A 3 6.659 0.636 -4.354 1.00 63.12 H new ATOM 0 HD2 PHE A 3 8.481 3.077 -1.377 1.00 21.21 H new ATOM 0 HE1 PHE A 3 6.984 -1.342 -2.935 1.00 61.21 H new ATOM 0 HE2 PHE A 3 8.808 1.100 0.046 1.00 50.05 H new ATOM 0 HZ PHE A 3 8.065 -1.115 -0.734 1.00 12.22 H new ATOM 47 N SER A 4 4.428 1.673 -4.578 1.00 31.23 N ATOM 48 CA SER A 4 3.780 0.686 -5.434 1.00 22.24 C ATOM 49 C SER A 4 2.426 1.193 -5.920 1.00 1.42 C ATOM 50 O SER A 4 1.726 0.511 -6.669 1.00 1.34 O ATOM 51 CB SER A 4 3.603 -0.635 -4.681 1.00 55.44 C ATOM 52 OG SER A 4 4.834 -1.086 -4.146 1.00 64.31 O ATOM 0 H SER A 4 4.184 1.599 -3.590 1.00 31.23 H new ATOM 0 HA SER A 4 4.418 0.519 -6.302 1.00 22.24 H new ATOM 0 HB2 SER A 4 2.879 -0.504 -3.876 1.00 55.44 H new ATOM 0 HB3 SER A 4 3.198 -1.390 -5.355 1.00 55.44 H new ATOM 0 HG SER A 4 5.297 -0.338 -3.715 1.00 64.31 H new ATOM 58 N LYS A 5 2.063 2.396 -5.488 1.00 53.42 N ATOM 59 CA LYS A 5 0.794 2.999 -5.879 1.00 34.32 C ATOM 60 C LYS A 5 0.599 2.926 -7.390 1.00 0.01 C ATOM 61 O LYS A 5 -0.491 2.613 -7.871 1.00 63.04 O ATOM 62 CB LYS A 5 0.733 4.456 -5.416 1.00 4.13 C ATOM 63 CG LYS A 5 1.876 5.309 -5.940 1.00 72.30 C ATOM 64 CD LYS A 5 1.519 5.968 -7.262 1.00 34.04 C ATOM 65 CE LYS A 5 1.709 7.476 -7.202 1.00 24.22 C ATOM 66 NZ LYS A 5 1.789 8.079 -8.561 1.00 15.21 N ATOM 0 H LYS A 5 2.630 2.973 -4.867 1.00 53.42 H new ATOM 0 HA LYS A 5 -0.008 2.438 -5.399 1.00 34.32 H new ATOM 0 HB2 LYS A 5 -0.212 4.892 -5.739 1.00 4.13 H new ATOM 0 HB3 LYS A 5 0.741 4.483 -4.326 1.00 4.13 H new ATOM 0 HG2 LYS A 5 2.126 6.075 -5.206 1.00 72.30 H new ATOM 0 HG3 LYS A 5 2.764 4.690 -6.069 1.00 72.30 H new ATOM 0 HD2 LYS A 5 2.140 5.553 -8.056 1.00 34.04 H new ATOM 0 HD3 LYS A 5 0.484 5.740 -7.515 1.00 34.04 H new ATOM 0 HE2 LYS A 5 0.881 7.925 -6.654 1.00 24.22 H new ATOM 0 HE3 LYS A 5 2.620 7.706 -6.649 1.00 24.22 H new ATOM 0 HZ1 LYS A 5 1.918 9.108 -8.477 1.00 15.21 H new ATOM 0 HZ2 LYS A 5 2.595 7.669 -9.076 1.00 15.21 H new ATOM 0 HZ3 LYS A 5 0.910 7.882 -9.081 1.00 15.21 H new ATOM 80 N LEU A 6 1.661 3.215 -8.133 1.00 43.31 N ATOM 81 CA LEU A 6 1.608 3.181 -9.591 1.00 13.14 C ATOM 82 C LEU A 6 1.593 1.744 -10.101 1.00 74.13 C ATOM 83 O LEU A 6 1.099 1.468 -11.194 1.00 42.45 O ATOM 84 CB LEU A 6 2.802 3.932 -10.182 1.00 52.13 C ATOM 85 CG LEU A 6 4.016 3.079 -10.550 1.00 61.21 C ATOM 86 CD1 LEU A 6 5.028 3.900 -11.334 1.00 72.03 C ATOM 87 CD2 LEU A 6 4.656 2.494 -9.299 1.00 52.21 C ATOM 0 H LEU A 6 2.570 3.476 -7.750 1.00 43.31 H new ATOM 0 HA LEU A 6 0.687 3.669 -9.908 1.00 13.14 H new ATOM 0 HB2 LEU A 6 2.468 4.458 -11.076 1.00 52.13 H new ATOM 0 HB3 LEU A 6 3.119 4.690 -9.466 1.00 52.13 H new ATOM 0 HG LEU A 6 3.680 2.256 -11.181 1.00 61.21 H new ATOM 0 HD11 LEU A 6 5.885 3.276 -11.587 1.00 72.03 H new ATOM 0 HD12 LEU A 6 4.566 4.270 -12.249 1.00 72.03 H new ATOM 0 HD13 LEU A 6 5.360 4.744 -10.728 1.00 72.03 H new ATOM 0 HD21 LEU A 6 5.519 1.890 -9.580 1.00 52.21 H new ATOM 0 HD22 LEU A 6 4.978 3.303 -8.643 1.00 52.21 H new ATOM 0 HD23 LEU A 6 3.931 1.870 -8.777 1.00 52.21 H new ATOM 99 N ALA A 7 2.135 0.831 -9.301 1.00 54.45 N ATOM 100 CA ALA A 7 2.180 -0.578 -9.671 1.00 14.05 C ATOM 101 C ALA A 7 0.820 -1.240 -9.476 1.00 31.14 C ATOM 102 O ALA A 7 0.397 -2.062 -10.287 1.00 54.03 O ATOM 103 CB ALA A 7 3.243 -1.303 -8.859 1.00 11.55 C ATOM 0 H ALA A 7 2.549 1.042 -8.393 1.00 54.45 H new ATOM 0 HA ALA A 7 2.439 -0.643 -10.728 1.00 14.05 H new ATOM 0 HB1 ALA A 7 3.266 -2.354 -9.146 1.00 11.55 H new ATOM 0 HB2 ALA A 7 4.217 -0.853 -9.051 1.00 11.55 H new ATOM 0 HB3 ALA A 7 3.009 -1.221 -7.798 1.00 11.55 H new ATOM 109 N GLY A 8 0.140 -0.877 -8.392 1.00 55.14 N ATOM 110 CA GLY A 8 -1.165 -1.446 -8.110 1.00 71.52 C ATOM 111 C GLY A 8 -2.279 -0.742 -8.859 1.00 34.33 C ATOM 112 O GLY A 8 -3.379 -1.277 -8.998 1.00 35.44 O ATOM 0 H GLY A 8 0.470 -0.199 -7.705 1.00 55.14 H new ATOM 0 HA2 GLY A 8 -1.163 -2.503 -8.378 1.00 71.52 H new ATOM 0 HA3 GLY A 8 -1.359 -1.389 -7.039 1.00 71.52 H new ATOM 116 N LYS A 9 -1.996 0.463 -9.342 1.00 31.25 N ATOM 117 CA LYS A 9 -2.982 1.243 -10.080 1.00 32.13 C ATOM 118 C LYS A 9 -3.008 0.836 -11.550 1.00 34.25 C ATOM 119 O LYS A 9 -4.075 0.709 -12.151 1.00 14.14 O ATOM 120 CB LYS A 9 -2.675 2.737 -9.959 1.00 0.22 C ATOM 121 CG LYS A 9 -3.445 3.598 -10.945 1.00 12.31 C ATOM 122 CD LYS A 9 -4.909 3.196 -11.011 1.00 50.44 C ATOM 123 CE LYS A 9 -5.823 4.411 -10.961 1.00 33.10 C ATOM 124 NZ LYS A 9 -7.057 4.144 -10.172 1.00 35.24 N ATOM 0 H LYS A 9 -1.091 0.921 -9.235 1.00 31.25 H new ATOM 0 HA LYS A 9 -3.963 1.044 -9.649 1.00 32.13 H new ATOM 0 HB2 LYS A 9 -2.905 3.066 -8.946 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.607 2.893 -10.110 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.367 4.645 -10.653 1.00 12.31 H new ATOM 0 HG3 LYS A 9 -2.997 3.509 -11.935 1.00 12.31 H new ATOM 0 HD2 LYS A 9 -5.093 2.638 -11.929 1.00 50.44 H new ATOM 0 HD3 LYS A 9 -5.142 2.529 -10.181 1.00 50.44 H new ATOM 0 HE2 LYS A 9 -5.286 5.252 -10.522 1.00 33.10 H new ATOM 0 HE3 LYS A 9 -6.096 4.702 -11.975 1.00 33.10 H new ATOM 0 HZ1 LYS A 9 -7.654 4.996 -10.162 1.00 35.24 H new ATOM 0 HZ2 LYS A 9 -7.583 3.358 -10.605 1.00 35.24 H new ATOM 0 HZ3 LYS A 9 -6.798 3.891 -9.197 1.00 35.24 H new ATOM 138 N LYS A 10 -1.828 0.631 -12.123 1.00 65.30 N ATOM 139 CA LYS A 10 -1.714 0.235 -13.522 1.00 31.02 C ATOM 140 C LYS A 10 -2.339 -1.137 -13.751 1.00 75.24 C ATOM 141 O LYS A 10 -3.081 -1.338 -14.713 1.00 73.25 O ATOM 142 CB LYS A 10 -0.245 0.216 -13.950 1.00 71.13 C ATOM 143 CG LYS A 10 0.019 -0.635 -15.180 1.00 73.43 C ATOM 144 CD LYS A 10 -0.893 -0.248 -16.333 1.00 5.53 C ATOM 145 CE LYS A 10 -0.103 0.000 -17.609 1.00 23.41 C ATOM 146 NZ LYS A 10 0.463 1.376 -17.653 1.00 43.31 N ATOM 0 H LYS A 10 -0.935 0.733 -11.640 1.00 65.30 H new ATOM 0 HA LYS A 10 -2.252 0.966 -14.126 1.00 31.02 H new ATOM 0 HB2 LYS A 10 0.080 1.237 -14.148 1.00 71.13 H new ATOM 0 HB3 LYS A 10 0.361 -0.157 -13.124 1.00 71.13 H new ATOM 0 HG2 LYS A 10 1.060 -0.523 -15.485 1.00 73.43 H new ATOM 0 HG3 LYS A 10 -0.130 -1.687 -14.935 1.00 73.43 H new ATOM 0 HD2 LYS A 10 -1.622 -1.040 -16.503 1.00 5.53 H new ATOM 0 HD3 LYS A 10 -1.453 0.649 -16.070 1.00 5.53 H new ATOM 0 HE2 LYS A 10 0.705 -0.728 -17.683 1.00 23.41 H new ATOM 0 HE3 LYS A 10 -0.750 -0.154 -18.472 1.00 23.41 H new ATOM 0 HZ1 LYS A 10 0.994 1.505 -18.538 1.00 43.31 H new ATOM 0 HZ2 LYS A 10 -0.310 2.071 -17.608 1.00 43.31 H new ATOM 0 HZ3 LYS A 10 1.101 1.515 -16.843 1.00 43.31 H new ATOM 160 N ILE A 11 -2.036 -2.077 -12.862 1.00 55.21 N ATOM 161 CA ILE A 11 -2.571 -3.429 -12.967 1.00 54.44 C ATOM 162 C ILE A 11 -4.096 -3.419 -12.954 1.00 12.14 C ATOM 163 O ILE A 11 -4.739 -4.257 -13.586 1.00 55.34 O ATOM 164 CB ILE A 11 -2.065 -4.325 -11.823 1.00 24.45 C ATOM 165 CG1 ILE A 11 -2.583 -3.814 -10.477 1.00 74.00 C ATOM 166 CG2 ILE A 11 -0.544 -4.378 -11.825 1.00 31.33 C ATOM 167 CD1 ILE A 11 -3.769 -4.593 -9.951 1.00 43.30 C ATOM 0 H ILE A 11 -1.423 -1.927 -12.061 1.00 55.21 H new ATOM 0 HA ILE A 11 -2.221 -3.834 -13.916 1.00 54.44 H new ATOM 0 HB ILE A 11 -2.445 -5.335 -11.978 1.00 24.45 H new ATOM 0 HG12 ILE A 11 -1.776 -3.858 -9.746 1.00 74.00 H new ATOM 0 HG13 ILE A 11 -2.863 -2.766 -10.579 1.00 74.00 H new ATOM 0 HG21 ILE A 11 -0.201 -5.016 -11.010 1.00 31.33 H new ATOM 0 HG22 ILE A 11 -0.195 -4.784 -12.775 1.00 31.33 H new ATOM 0 HG23 ILE A 11 -0.145 -3.373 -11.692 1.00 31.33 H new ATOM 0 HD11 ILE A 11 -4.083 -4.176 -8.994 1.00 43.30 H new ATOM 0 HD12 ILE A 11 -4.592 -4.528 -10.663 1.00 43.30 H new ATOM 0 HD13 ILE A 11 -3.488 -5.637 -9.817 1.00 43.30 H new ATOM 179 N LYS A 12 -4.670 -2.464 -12.229 1.00 62.22 N ATOM 180 CA LYS A 12 -6.120 -2.342 -12.134 1.00 44.44 C ATOM 181 C LYS A 12 -6.637 -1.261 -13.079 1.00 33.42 C ATOM 182 O LYS A 12 -7.844 -1.054 -13.198 1.00 31.33 O ATOM 183 CB LYS A 12 -6.532 -2.017 -10.697 1.00 22.33 C ATOM 184 CG LYS A 12 -6.546 -0.530 -10.389 1.00 14.00 C ATOM 185 CD LYS A 12 -7.943 0.053 -10.521 1.00 54.03 C ATOM 186 CE LYS A 12 -8.393 0.720 -9.231 1.00 13.53 C ATOM 187 NZ LYS A 12 -8.607 -0.270 -8.139 1.00 43.13 N ATOM 0 H LYS A 12 -4.153 -1.763 -11.699 1.00 62.22 H new ATOM 0 HA LYS A 12 -6.560 -3.296 -12.425 1.00 44.44 H new ATOM 0 HB2 LYS A 12 -7.525 -2.427 -10.511 1.00 22.33 H new ATOM 0 HB3 LYS A 12 -5.848 -2.515 -10.010 1.00 22.33 H new ATOM 0 HG2 LYS A 12 -6.175 -0.363 -9.378 1.00 14.00 H new ATOM 0 HG3 LYS A 12 -5.868 -0.011 -11.067 1.00 14.00 H new ATOM 0 HD2 LYS A 12 -7.960 0.780 -11.333 1.00 54.03 H new ATOM 0 HD3 LYS A 12 -8.645 -0.738 -10.787 1.00 54.03 H new ATOM 0 HE2 LYS A 12 -7.645 1.449 -8.919 1.00 13.53 H new ATOM 0 HE3 LYS A 12 -9.318 1.269 -9.410 1.00 13.53 H new ATOM 0 HZ1 LYS A 12 -8.994 0.213 -7.303 1.00 43.13 H new ATOM 0 HZ2 LYS A 12 -9.276 -0.999 -8.458 1.00 43.13 H new ATOM 0 HZ3 LYS A 12 -7.701 -0.716 -7.892 1.00 43.13 H new ATOM 201 N ASN A 13 -5.716 -0.577 -13.749 1.00 52.12 N ATOM 202 CA ASN A 13 -6.080 0.482 -14.684 1.00 74.41 C ATOM 203 C ASN A 13 -6.803 -0.091 -15.899 1.00 72.15 C ATOM 204 O ASN A 13 -7.400 0.646 -16.685 1.00 52.21 O ATOM 205 CB ASN A 13 -4.833 1.246 -15.132 1.00 53.40 C ATOM 206 CG ASN A 13 -5.141 2.281 -16.197 1.00 50.11 C ATOM 207 OD1 ASN A 13 -5.446 3.433 -15.889 1.00 52.31 O ATOM 208 ND2 ASN A 13 -5.062 1.873 -17.458 1.00 53.14 N ATOM 0 H ASN A 13 -4.712 -0.737 -13.662 1.00 52.12 H new ATOM 0 HA ASN A 13 -6.754 1.169 -14.172 1.00 74.41 H new ATOM 0 HB2 ASN A 13 -4.383 1.738 -14.270 1.00 53.40 H new ATOM 0 HB3 ASN A 13 -4.097 0.541 -15.517 1.00 53.40 H new ATOM 0 HD21 ASN A 13 -5.258 2.524 -18.218 1.00 53.14 H new ATOM 0 HD22 ASN A 13 -4.805 0.908 -17.667 1.00 53.14 H new ATOM 215 N LEU A 14 -6.746 -1.410 -16.048 1.00 21.03 N ATOM 216 CA LEU A 14 -7.396 -2.083 -17.167 1.00 64.11 C ATOM 217 C LEU A 14 -8.912 -1.941 -17.082 1.00 41.12 C ATOM 218 O LEU A 14 -9.575 -1.644 -18.077 1.00 31.11 O ATOM 219 CB LEU A 14 -7.011 -3.564 -17.190 1.00 52.52 C ATOM 220 CG LEU A 14 -7.655 -4.407 -18.291 1.00 42.14 C ATOM 221 CD1 LEU A 14 -7.557 -3.697 -19.633 1.00 72.50 C ATOM 222 CD2 LEU A 14 -7.001 -5.779 -18.363 1.00 32.31 C ATOM 0 H LEU A 14 -6.256 -2.035 -15.408 1.00 21.03 H new ATOM 0 HA LEU A 14 -7.057 -1.611 -18.089 1.00 64.11 H new ATOM 0 HB2 LEU A 14 -5.928 -3.636 -17.291 1.00 52.52 H new ATOM 0 HB3 LEU A 14 -7.271 -4.001 -16.226 1.00 52.52 H new ATOM 0 HG LEU A 14 -8.710 -4.541 -18.050 1.00 42.14 H new ATOM 0 HD11 LEU A 14 -8.020 -4.312 -20.405 1.00 72.50 H new ATOM 0 HD12 LEU A 14 -8.072 -2.738 -19.576 1.00 72.50 H new ATOM 0 HD13 LEU A 14 -6.509 -3.532 -19.882 1.00 72.50 H new ATOM 0 HD21 LEU A 14 -7.472 -6.366 -19.152 1.00 32.31 H new ATOM 0 HD22 LEU A 14 -5.939 -5.665 -18.580 1.00 32.31 H new ATOM 0 HD23 LEU A 14 -7.123 -6.291 -17.408 1.00 32.31 H new ATOM 234 N LEU A 15 -9.455 -2.152 -15.888 1.00 64.33 N ATOM 235 CA LEU A 15 -10.893 -2.045 -15.672 1.00 74.52 C ATOM 236 C LEU A 15 -11.396 -0.652 -16.034 1.00 54.23 C ATOM 237 O LEU A 15 -12.360 -0.505 -16.787 1.00 32.23 O ATOM 238 CB LEU A 15 -11.235 -2.361 -14.215 1.00 1.42 C ATOM 239 CG LEU A 15 -12.692 -2.729 -13.931 1.00 65.33 C ATOM 240 CD1 LEU A 15 -13.109 -3.933 -14.762 1.00 22.01 C ATOM 241 CD2 LEU A 15 -12.893 -3.006 -12.449 1.00 23.44 C ATOM 0 H LEU A 15 -8.921 -2.398 -15.055 1.00 64.33 H new ATOM 0 HA LEU A 15 -11.387 -2.769 -16.320 1.00 74.52 H new ATOM 0 HB2 LEU A 15 -10.602 -3.185 -13.885 1.00 1.42 H new ATOM 0 HB3 LEU A 15 -10.975 -1.495 -13.606 1.00 1.42 H new ATOM 0 HG LEU A 15 -13.322 -1.884 -14.210 1.00 65.33 H new ATOM 0 HD11 LEU A 15 -14.148 -4.181 -14.547 1.00 22.01 H new ATOM 0 HD12 LEU A 15 -13.003 -3.698 -15.821 1.00 22.01 H new ATOM 0 HD13 LEU A 15 -12.474 -4.784 -14.514 1.00 22.01 H new ATOM 0 HD21 LEU A 15 -13.935 -3.266 -12.266 1.00 23.44 H new ATOM 0 HD22 LEU A 15 -12.253 -3.834 -12.144 1.00 23.44 H new ATOM 0 HD23 LEU A 15 -12.635 -2.117 -11.874 1.00 23.44 H new ATOM 253 N ILE A 16 -10.737 0.368 -15.496 1.00 4.11 N ATOM 254 CA ILE A 16 -11.115 1.750 -15.765 1.00 71.33 C ATOM 255 C ILE A 16 -10.871 2.112 -17.226 1.00 75.55 C ATOM 256 O ILE A 16 -11.458 3.060 -17.748 1.00 73.40 O ATOM 257 CB ILE A 16 -10.338 2.731 -14.869 1.00 2.44 C ATOM 258 CG1 ILE A 16 -8.837 2.635 -15.151 1.00 11.13 C ATOM 259 CG2 ILE A 16 -10.626 2.450 -13.401 1.00 44.14 C ATOM 260 CD1 ILE A 16 -8.004 3.585 -14.319 1.00 23.30 C ATOM 0 H ILE A 16 -9.938 0.264 -14.871 1.00 4.11 H new ATOM 0 HA ILE A 16 -12.179 1.834 -15.545 1.00 71.33 H new ATOM 0 HB ILE A 16 -10.667 3.745 -15.096 1.00 2.44 H new ATOM 0 HG12 ILE A 16 -8.505 1.614 -14.964 1.00 11.13 H new ATOM 0 HG13 ILE A 16 -8.660 2.839 -16.207 1.00 11.13 H new ATOM 0 HG21 ILE A 16 -10.069 3.152 -12.780 1.00 44.14 H new ATOM 0 HG22 ILE A 16 -11.693 2.565 -13.211 1.00 44.14 H new ATOM 0 HG23 ILE A 16 -10.322 1.432 -13.159 1.00 44.14 H new ATOM 0 HD11 ILE A 16 -6.951 3.462 -14.572 1.00 23.30 H new ATOM 0 HD12 ILE A 16 -8.309 4.611 -14.524 1.00 23.30 H new ATOM 0 HD13 ILE A 16 -8.151 3.367 -13.261 1.00 23.30 H new ATOM 272 N SER A 17 -10.003 1.348 -17.883 1.00 11.55 N ATOM 273 CA SER A 17 -9.680 1.590 -19.284 1.00 21.41 C ATOM 274 C SER A 17 -10.694 0.911 -20.200 1.00 12.33 C ATOM 275 O SER A 17 -11.060 1.448 -21.245 1.00 22.51 O ATOM 276 CB SER A 17 -8.272 1.082 -19.599 1.00 64.21 C ATOM 277 OG SER A 17 -7.297 2.069 -19.310 1.00 21.11 O ATOM 0 H SER A 17 -9.511 0.557 -17.467 1.00 11.55 H new ATOM 0 HA SER A 17 -9.719 2.665 -19.460 1.00 21.41 H new ATOM 0 HB2 SER A 17 -8.068 0.183 -19.017 1.00 64.21 H new ATOM 0 HB3 SER A 17 -8.210 0.802 -20.651 1.00 64.21 H new ATOM 0 HG SER A 17 -6.429 1.784 -19.664 1.00 21.11 H new ATOM 283 N GLY A 18 -11.145 -0.273 -19.798 1.00 73.54 N ATOM 284 CA GLY A 18 -12.113 -1.007 -20.593 1.00 42.14 C ATOM 285 C GLY A 18 -13.541 -0.738 -20.162 1.00 2.10 C ATOM 286 O GLY A 18 -14.487 -1.231 -20.778 1.00 22.45 O ATOM 0 H GLY A 18 -10.858 -0.737 -18.936 1.00 73.54 H new ATOM 0 HA2 GLY A 18 -11.996 -0.736 -21.642 1.00 42.14 H new ATOM 0 HA3 GLY A 18 -11.908 -2.075 -20.514 1.00 42.14 H new ATOM 290 N LEU A 19 -13.699 0.045 -19.101 1.00 2.33 N ATOM 291 CA LEU A 19 -15.023 0.378 -18.586 1.00 4.23 C ATOM 292 C LEU A 19 -15.655 1.504 -19.397 1.00 73.15 C ATOM 293 O LEU A 19 -16.557 1.272 -20.203 1.00 13.31 O ATOM 294 CB LEU A 19 -14.931 0.784 -17.114 1.00 15.32 C ATOM 295 CG LEU A 19 -16.200 1.381 -16.503 1.00 4.35 C ATOM 296 CD1 LEU A 19 -17.332 0.366 -16.524 1.00 64.01 C ATOM 297 CD2 LEU A 19 -15.934 1.857 -15.082 1.00 30.55 C ATOM 0 H LEU A 19 -12.927 0.461 -18.580 1.00 2.33 H new ATOM 0 HA LEU A 19 -15.654 -0.507 -18.674 1.00 4.23 H new ATOM 0 HB2 LEU A 19 -14.650 -0.094 -16.532 1.00 15.32 H new ATOM 0 HB3 LEU A 19 -14.124 1.509 -17.007 1.00 15.32 H new ATOM 0 HG LEU A 19 -16.500 2.240 -17.103 1.00 4.35 H new ATOM 0 HD11 LEU A 19 -18.226 0.809 -16.085 1.00 64.01 H new ATOM 0 HD12 LEU A 19 -17.540 0.074 -17.553 1.00 64.01 H new ATOM 0 HD13 LEU A 19 -17.043 -0.513 -15.948 1.00 64.01 H new ATOM 0 HD21 LEU A 19 -16.847 2.279 -14.663 1.00 30.55 H new ATOM 0 HD22 LEU A 19 -15.609 1.015 -14.471 1.00 30.55 H new ATOM 0 HD23 LEU A 19 -15.154 2.619 -15.093 1.00 30.55 H new ATOM 309 N LYS A 20 -15.175 2.724 -19.182 1.00 33.13 N ATOM 310 CA LYS A 20 -15.690 3.887 -19.895 1.00 75.41 C ATOM 311 C LYS A 20 -15.247 3.870 -21.354 1.00 44.33 C ATOM 312 O LYS A 20 -15.895 4.460 -22.217 1.00 53.31 O ATOM 313 CB LYS A 20 -15.216 5.176 -19.221 1.00 22.21 C ATOM 314 CG LYS A 20 -13.714 5.388 -19.304 1.00 12.31 C ATOM 315 CD LYS A 20 -13.132 5.785 -17.958 1.00 1.33 C ATOM 316 CE LYS A 20 -13.311 7.272 -17.689 1.00 74.42 C ATOM 317 NZ LYS A 20 -12.005 7.978 -17.582 1.00 64.41 N ATOM 0 H LYS A 20 -14.429 2.933 -18.519 1.00 33.13 H new ATOM 0 HA LYS A 20 -16.779 3.848 -19.864 1.00 75.41 H new ATOM 0 HB2 LYS A 20 -15.720 6.025 -19.683 1.00 22.21 H new ATOM 0 HB3 LYS A 20 -15.515 5.159 -18.173 1.00 22.21 H new ATOM 0 HG2 LYS A 20 -13.235 4.473 -19.653 1.00 12.31 H new ATOM 0 HG3 LYS A 20 -13.495 6.163 -20.039 1.00 12.31 H new ATOM 0 HD2 LYS A 20 -13.616 5.211 -17.168 1.00 1.33 H new ATOM 0 HD3 LYS A 20 -12.072 5.534 -17.931 1.00 1.33 H new ATOM 0 HE2 LYS A 20 -13.900 7.718 -18.491 1.00 74.42 H new ATOM 0 HE3 LYS A 20 -13.874 7.409 -16.766 1.00 74.42 H new ATOM 0 HZ1 LYS A 20 -12.170 8.988 -17.399 1.00 64.41 H new ATOM 0 HZ2 LYS A 20 -11.453 7.570 -16.801 1.00 64.41 H new ATOM 0 HZ3 LYS A 20 -11.478 7.870 -18.472 1.00 64.41 H new ATOM 331 N GLY A 21 -14.137 3.189 -21.623 1.00 42.02 N ATOM 332 CA GLY A 21 -13.627 3.108 -22.979 1.00 65.24 C ATOM 333 C GLY A 21 -13.926 1.773 -23.632 1.00 50.15 C ATOM 334 O GLY A 21 -13.015 1.073 -24.075 1.00 55.14 O ATOM 0 H GLY A 21 -13.582 2.692 -20.926 1.00 42.02 H new ATOM 0 HA2 GLY A 21 -14.065 3.908 -23.577 1.00 65.24 H new ATOM 0 HA3 GLY A 21 -12.549 3.271 -22.969 1.00 65.24 H new TER 338 GLY A 21