USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 23 ASN : amide:sc= -0.127 K(o=-0.049,f=-1.6) USER MOD Set 1.2: A 24 SER OG : rot -69:sc= 0.0782 USER MOD Single : A 1 GLY N :NH3+ -169:sc=-0.000886 (180deg=-0.127) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -74:sc= 0.103 USER MOD Single : A 9 ASN : amide:sc=-0.000152 X(o=-0.00015,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.014) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -0.11 (180deg=-0.595) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.044 -0.469 -1.499 1.00 51.14 N ATOM 2 CA GLY A 1 1.895 0.283 -1.029 1.00 70.42 C ATOM 3 C GLY A 1 1.158 0.981 -2.155 1.00 65.33 C ATOM 4 O GLY A 1 -0.065 1.111 -2.119 1.00 12.14 O ATOM 0 H1 GLY A 1 3.401 -1.073 -0.731 1.00 51.14 H new ATOM 0 H2 GLY A 1 2.764 -1.063 -2.305 1.00 51.14 H new ATOM 0 H3 GLY A 1 3.791 0.190 -1.798 1.00 51.14 H new ATOM 0 HA2 GLY A 1 1.210 -0.390 -0.513 1.00 70.42 H new ATOM 0 HA3 GLY A 1 2.223 1.024 -0.300 1.00 70.42 H new ATOM 8 N ARG A 2 1.905 1.432 -3.158 1.00 12.20 N ATOM 9 CA ARG A 2 1.315 2.124 -4.298 1.00 62.51 C ATOM 10 C ARG A 2 0.269 1.249 -4.982 1.00 73.04 C ATOM 11 O ARG A 2 -0.618 1.749 -5.673 1.00 43.44 O ATOM 12 CB ARG A 2 2.402 2.516 -5.301 1.00 14.51 C ATOM 13 CG ARG A 2 3.121 1.327 -5.917 1.00 10.54 C ATOM 14 CD ARG A 2 4.468 1.086 -5.253 1.00 15.15 C ATOM 15 NE ARG A 2 5.564 1.693 -6.002 1.00 1.40 N ATOM 16 CZ ARG A 2 6.749 1.975 -5.472 1.00 10.41 C ATOM 17 NH1 ARG A 2 6.989 1.706 -4.196 1.00 63.11 N ATOM 18 NH2 ARG A 2 7.697 2.528 -6.218 1.00 73.25 N ATOM 0 H ARG A 2 2.919 1.331 -3.204 1.00 12.20 H new ATOM 0 HA ARG A 2 0.826 3.026 -3.931 1.00 62.51 H new ATOM 0 HB2 ARG A 2 1.953 3.110 -6.097 1.00 14.51 H new ATOM 0 HB3 ARG A 2 3.133 3.153 -4.802 1.00 14.51 H new ATOM 0 HG2 ARG A 2 2.501 0.435 -5.820 1.00 10.54 H new ATOM 0 HG3 ARG A 2 3.265 1.500 -6.983 1.00 10.54 H new ATOM 0 HD2 ARG A 2 4.451 1.492 -4.242 1.00 15.15 H new ATOM 0 HD3 ARG A 2 4.641 0.014 -5.163 1.00 15.15 H new ATOM 0 HE ARG A 2 5.412 1.913 -6.986 1.00 1.40 H new ATOM 0 HH11 ARG A 2 6.263 1.282 -3.619 1.00 63.11 H new ATOM 0 HH12 ARG A 2 7.900 1.924 -3.791 1.00 63.11 H new ATOM 0 HH21 ARG A 2 7.516 2.737 -7.200 1.00 73.25 H new ATOM 0 HH22 ARG A 2 8.606 2.744 -5.810 1.00 73.25 H new ATOM 32 N GLY A 3 0.379 -0.061 -4.785 1.00 71.31 N ATOM 33 CA GLY A 3 -0.563 -0.985 -5.390 1.00 14.50 C ATOM 34 C GLY A 3 -1.529 -1.572 -4.380 1.00 54.51 C ATOM 35 O GLY A 3 -2.668 -1.897 -4.717 1.00 21.21 O ATOM 0 H GLY A 3 1.104 -0.499 -4.217 1.00 71.31 H new ATOM 0 HA2 GLY A 3 -1.125 -0.469 -6.168 1.00 14.50 H new ATOM 0 HA3 GLY A 3 -0.015 -1.792 -5.875 1.00 14.50 H new ATOM 39 N ARG A 4 -1.075 -1.709 -3.139 1.00 3.41 N ATOM 40 CA ARG A 4 -1.906 -2.263 -2.078 1.00 31.45 C ATOM 41 C ARG A 4 -3.027 -1.298 -1.704 1.00 4.53 C ATOM 42 O ARG A 4 -4.159 -1.711 -1.460 1.00 35.41 O ATOM 43 CB ARG A 4 -1.056 -2.576 -0.845 1.00 65.11 C ATOM 44 CG ARG A 4 0.084 -3.544 -1.121 1.00 12.31 C ATOM 45 CD ARG A 4 0.408 -4.386 0.103 1.00 3.42 C ATOM 46 NE ARG A 4 1.632 -3.941 0.764 1.00 3.04 N ATOM 47 CZ ARG A 4 2.120 -4.505 1.864 1.00 51.40 C ATOM 48 NH1 ARG A 4 1.491 -5.530 2.422 1.00 10.44 N ATOM 49 NH2 ARG A 4 3.239 -4.043 2.407 1.00 63.40 N ATOM 0 H ARG A 4 -0.135 -1.444 -2.844 1.00 3.41 H new ATOM 0 HA ARG A 4 -2.353 -3.186 -2.447 1.00 31.45 H new ATOM 0 HB2 ARG A 4 -0.645 -1.646 -0.452 1.00 65.11 H new ATOM 0 HB3 ARG A 4 -1.697 -2.994 -0.069 1.00 65.11 H new ATOM 0 HG2 ARG A 4 -0.184 -4.196 -1.952 1.00 12.31 H new ATOM 0 HG3 ARG A 4 0.970 -2.987 -1.426 1.00 12.31 H new ATOM 0 HD2 ARG A 4 -0.423 -4.337 0.807 1.00 3.42 H new ATOM 0 HD3 ARG A 4 0.514 -5.430 -0.193 1.00 3.42 H new ATOM 0 HE ARG A 4 2.140 -3.154 0.359 1.00 3.04 H new ATOM 0 HH11 ARG A 4 0.631 -5.887 2.007 1.00 10.44 H new ATOM 0 HH12 ARG A 4 1.868 -5.961 3.266 1.00 10.44 H new ATOM 0 HH21 ARG A 4 3.725 -3.254 1.980 1.00 63.40 H new ATOM 0 HH22 ARG A 4 3.613 -4.476 3.251 1.00 63.40 H new ATOM 63 N GLU A 5 -2.701 -0.009 -1.660 1.00 61.44 N ATOM 64 CA GLU A 5 -3.680 1.014 -1.315 1.00 11.31 C ATOM 65 C GLU A 5 -4.442 1.479 -2.553 1.00 63.20 C ATOM 66 O GLU A 5 -5.386 2.263 -2.457 1.00 5.50 O ATOM 67 CB GLU A 5 -2.991 2.207 -0.649 1.00 43.24 C ATOM 68 CG GLU A 5 -3.927 3.062 0.188 1.00 52.23 C ATOM 69 CD GLU A 5 -3.206 3.801 1.299 1.00 73.05 C ATOM 70 OE1 GLU A 5 -2.016 4.131 1.117 1.00 23.33 O ATOM 71 OE2 GLU A 5 -3.834 4.049 2.349 1.00 1.54 O ATOM 0 H GLU A 5 -1.767 0.350 -1.859 1.00 61.44 H new ATOM 0 HA GLU A 5 -4.392 0.577 -0.615 1.00 11.31 H new ATOM 0 HB2 GLU A 5 -2.183 1.842 -0.016 1.00 43.24 H new ATOM 0 HB3 GLU A 5 -2.536 2.829 -1.419 1.00 43.24 H new ATOM 0 HG2 GLU A 5 -4.428 3.783 -0.457 1.00 52.23 H new ATOM 0 HG3 GLU A 5 -4.702 2.429 0.621 1.00 52.23 H new ATOM 78 N PHE A 6 -4.024 0.989 -3.716 1.00 30.14 N ATOM 79 CA PHE A 6 -4.665 1.354 -4.974 1.00 2.34 C ATOM 80 C PHE A 6 -5.720 0.324 -5.366 1.00 2.12 C ATOM 81 O PHE A 6 -6.802 0.676 -5.834 1.00 33.04 O ATOM 82 CB PHE A 6 -3.620 1.480 -6.085 1.00 34.23 C ATOM 83 CG PHE A 6 -4.200 1.891 -7.408 1.00 44.31 C ATOM 84 CD1 PHE A 6 -5.004 3.015 -7.508 1.00 1.22 C ATOM 85 CD2 PHE A 6 -3.939 1.155 -8.552 1.00 75.43 C ATOM 86 CE1 PHE A 6 -5.539 3.395 -8.724 1.00 43.42 C ATOM 87 CE2 PHE A 6 -4.471 1.530 -9.772 1.00 12.34 C ATOM 88 CZ PHE A 6 -5.271 2.653 -9.858 1.00 30.24 C ATOM 0 H PHE A 6 -3.244 0.338 -3.813 1.00 30.14 H new ATOM 0 HA PHE A 6 -5.157 2.317 -4.837 1.00 2.34 H new ATOM 0 HB2 PHE A 6 -2.868 2.209 -5.785 1.00 34.23 H new ATOM 0 HB3 PHE A 6 -3.109 0.525 -6.202 1.00 34.23 H new ATOM 0 HD1 PHE A 6 -5.215 3.601 -6.626 1.00 1.22 H new ATOM 0 HD2 PHE A 6 -3.312 0.278 -8.490 1.00 75.43 H new ATOM 0 HE1 PHE A 6 -6.166 4.272 -8.788 1.00 43.42 H new ATOM 0 HE2 PHE A 6 -4.261 0.946 -10.656 1.00 12.34 H new ATOM 0 HZ PHE A 6 -5.686 2.950 -10.810 1.00 30.24 H new ATOM 98 N MET A 7 -5.395 -0.950 -5.172 1.00 0.00 N ATOM 99 CA MET A 7 -6.315 -2.032 -5.505 1.00 5.23 C ATOM 100 C MET A 7 -7.634 -1.873 -4.756 1.00 71.31 C ATOM 101 O MET A 7 -8.710 -1.999 -5.342 1.00 4.43 O ATOM 102 CB MET A 7 -5.685 -3.386 -5.171 1.00 40.32 C ATOM 103 CG MET A 7 -5.192 -3.490 -3.737 1.00 35.01 C ATOM 104 SD MET A 7 -4.230 -4.985 -3.440 1.00 65.32 S ATOM 105 CE MET A 7 -5.472 -6.049 -2.710 1.00 51.13 C ATOM 0 H MET A 7 -4.503 -1.258 -4.786 1.00 0.00 H new ATOM 0 HA MET A 7 -6.518 -1.988 -6.575 1.00 5.23 H new ATOM 0 HB2 MET A 7 -6.417 -4.173 -5.353 1.00 40.32 H new ATOM 0 HB3 MET A 7 -4.850 -3.566 -5.848 1.00 40.32 H new ATOM 0 HG2 MET A 7 -4.582 -2.618 -3.502 1.00 35.01 H new ATOM 0 HG3 MET A 7 -6.047 -3.472 -3.061 1.00 35.01 H new ATOM 0 HE1 MET A 7 -5.028 -7.015 -2.470 1.00 51.13 H new ATOM 0 HE2 MET A 7 -5.855 -5.589 -1.799 1.00 51.13 H new ATOM 0 HE3 MET A 7 -6.290 -6.191 -3.416 1.00 51.13 H new ATOM 115 N SER A 8 -7.544 -1.597 -3.459 1.00 72.40 N ATOM 116 CA SER A 8 -8.731 -1.426 -2.630 1.00 14.02 C ATOM 117 C SER A 8 -9.482 -0.154 -3.013 1.00 33.33 C ATOM 118 O SER A 8 -10.691 -0.179 -3.238 1.00 54.32 O ATOM 119 CB SER A 8 -8.344 -1.377 -1.151 1.00 24.13 C ATOM 120 OG SER A 8 -9.493 -1.306 -0.324 1.00 65.13 O ATOM 0 H SER A 8 -6.661 -1.487 -2.960 1.00 72.40 H new ATOM 0 HA SER A 8 -9.387 -2.280 -2.798 1.00 14.02 H new ATOM 0 HB2 SER A 8 -7.762 -2.262 -0.895 1.00 24.13 H new ATOM 0 HB3 SER A 8 -7.706 -0.512 -0.967 1.00 24.13 H new ATOM 0 HG SER A 8 -9.877 -0.406 -0.374 1.00 65.13 H new ATOM 126 N ASN A 9 -8.755 0.956 -3.084 1.00 13.04 N ATOM 127 CA ASN A 9 -9.352 2.239 -3.438 1.00 63.24 C ATOM 128 C ASN A 9 -10.024 2.166 -4.806 1.00 14.22 C ATOM 129 O ASN A 9 -11.072 2.775 -5.028 1.00 33.54 O ATOM 130 CB ASN A 9 -8.287 3.337 -3.439 1.00 44.22 C ATOM 131 CG ASN A 9 -8.859 4.697 -3.789 1.00 40.30 C ATOM 132 OD1 ASN A 9 -9.782 5.182 -3.134 1.00 22.10 O ATOM 133 ND2 ASN A 9 -8.312 5.320 -4.827 1.00 33.12 N ATOM 0 H ASN A 9 -7.752 0.993 -2.901 1.00 13.04 H new ATOM 0 HA ASN A 9 -10.110 2.478 -2.692 1.00 63.24 H new ATOM 0 HB2 ASN A 9 -7.818 3.385 -2.456 1.00 44.22 H new ATOM 0 HB3 ASN A 9 -7.505 3.080 -4.153 1.00 44.22 H new ATOM 0 HD21 ASN A 9 -8.655 6.238 -5.110 1.00 33.12 H new ATOM 0 HD22 ASN A 9 -7.549 4.880 -5.341 1.00 33.12 H new ATOM 140 N LEU A 10 -9.416 1.418 -5.719 1.00 43.24 N ATOM 141 CA LEU A 10 -9.956 1.265 -7.066 1.00 25.20 C ATOM 142 C LEU A 10 -11.435 0.898 -7.021 1.00 15.22 C ATOM 143 O LEU A 10 -12.289 1.657 -7.482 1.00 23.14 O ATOM 144 CB LEU A 10 -9.176 0.193 -7.830 1.00 51.11 C ATOM 145 CG LEU A 10 -9.444 0.112 -9.333 1.00 43.34 C ATOM 146 CD1 LEU A 10 -8.574 1.108 -10.085 1.00 24.22 C ATOM 147 CD2 LEU A 10 -9.202 -1.301 -9.843 1.00 30.11 C ATOM 0 H LEU A 10 -8.549 0.908 -5.552 1.00 43.24 H new ATOM 0 HA LEU A 10 -9.853 2.219 -7.583 1.00 25.20 H new ATOM 0 HB2 LEU A 10 -8.111 0.371 -7.680 1.00 51.11 H new ATOM 0 HB3 LEU A 10 -9.403 -0.777 -7.388 1.00 51.11 H new ATOM 0 HG LEU A 10 -10.489 0.367 -9.510 1.00 43.34 H new ATOM 0 HD11 LEU A 10 -8.779 1.036 -11.153 1.00 24.22 H new ATOM 0 HD12 LEU A 10 -8.796 2.118 -9.740 1.00 24.22 H new ATOM 0 HD13 LEU A 10 -7.523 0.885 -9.901 1.00 24.22 H new ATOM 0 HD21 LEU A 10 -9.398 -1.340 -10.915 1.00 30.11 H new ATOM 0 HD22 LEU A 10 -8.167 -1.584 -9.653 1.00 30.11 H new ATOM 0 HD23 LEU A 10 -9.868 -1.993 -9.327 1.00 30.11 H new ATOM 159 N LYS A 11 -11.734 -0.269 -6.461 1.00 23.14 N ATOM 160 CA LYS A 11 -13.111 -0.736 -6.351 1.00 64.20 C ATOM 161 C LYS A 11 -13.972 0.278 -5.605 1.00 44.44 C ATOM 162 O LYS A 11 -15.155 0.439 -5.903 1.00 45.24 O ATOM 163 CB LYS A 11 -13.157 -2.087 -5.632 1.00 51.53 C ATOM 164 CG LYS A 11 -12.491 -3.211 -6.406 1.00 45.32 C ATOM 165 CD LYS A 11 -13.078 -4.564 -6.041 1.00 41.30 C ATOM 166 CE LYS A 11 -14.321 -4.871 -6.861 1.00 74.11 C ATOM 167 NZ LYS A 11 -15.558 -4.828 -6.032 1.00 5.43 N ATOM 0 H LYS A 11 -11.040 -0.910 -6.076 1.00 23.14 H new ATOM 0 HA LYS A 11 -13.510 -0.853 -7.359 1.00 64.20 H new ATOM 0 HB2 LYS A 11 -12.672 -1.989 -4.661 1.00 51.53 H new ATOM 0 HB3 LYS A 11 -14.197 -2.354 -5.443 1.00 51.53 H new ATOM 0 HG2 LYS A 11 -12.611 -3.038 -7.476 1.00 45.32 H new ATOM 0 HG3 LYS A 11 -11.420 -3.211 -6.201 1.00 45.32 H new ATOM 0 HD2 LYS A 11 -12.332 -5.342 -6.204 1.00 41.30 H new ATOM 0 HD3 LYS A 11 -13.328 -4.579 -4.980 1.00 41.30 H new ATOM 0 HE2 LYS A 11 -14.405 -4.152 -7.676 1.00 74.11 H new ATOM 0 HE3 LYS A 11 -14.222 -5.857 -7.315 1.00 74.11 H new ATOM 0 HZ1 LYS A 11 -16.373 -4.602 -6.637 1.00 5.43 H new ATOM 0 HZ2 LYS A 11 -15.707 -5.754 -5.582 1.00 5.43 H new ATOM 0 HZ3 LYS A 11 -15.459 -4.098 -5.298 1.00 5.43 H new ATOM 181 N GLU A 12 -13.369 0.961 -4.636 1.00 72.44 N ATOM 182 CA GLU A 12 -14.082 1.960 -3.850 1.00 33.14 C ATOM 183 C GLU A 12 -14.507 3.138 -4.722 1.00 24.10 C ATOM 184 O GLU A 12 -15.521 3.785 -4.461 1.00 42.31 O ATOM 185 CB GLU A 12 -13.206 2.454 -2.697 1.00 42.40 C ATOM 186 CG GLU A 12 -12.980 1.413 -1.614 1.00 14.13 C ATOM 187 CD GLU A 12 -12.100 1.922 -0.489 1.00 40.51 C ATOM 188 OE1 GLU A 12 -12.077 3.150 -0.262 1.00 14.01 O ATOM 189 OE2 GLU A 12 -11.433 1.092 0.164 1.00 15.31 O ATOM 0 H GLU A 12 -12.390 0.840 -4.377 1.00 72.44 H new ATOM 0 HA GLU A 12 -14.978 1.492 -3.442 1.00 33.14 H new ATOM 0 HB2 GLU A 12 -12.241 2.768 -3.094 1.00 42.40 H new ATOM 0 HB3 GLU A 12 -13.669 3.334 -2.252 1.00 42.40 H new ATOM 0 HG2 GLU A 12 -13.942 1.104 -1.206 1.00 14.13 H new ATOM 0 HG3 GLU A 12 -12.522 0.528 -2.056 1.00 14.13 H new ATOM 196 N LYS A 13 -13.723 3.411 -5.759 1.00 65.34 N ATOM 197 CA LYS A 13 -14.015 4.510 -6.672 1.00 71.51 C ATOM 198 C LYS A 13 -14.896 4.039 -7.825 1.00 50.21 C ATOM 199 O LYS A 13 -15.804 4.751 -8.257 1.00 2.32 O ATOM 200 CB LYS A 13 -12.716 5.105 -7.219 1.00 42.11 C ATOM 201 CG LYS A 13 -12.735 6.621 -7.315 1.00 65.20 C ATOM 202 CD LYS A 13 -11.328 7.194 -7.365 1.00 71.21 C ATOM 203 CE LYS A 13 -11.067 7.916 -8.678 1.00 62.42 C ATOM 204 NZ LYS A 13 -10.001 8.946 -8.542 1.00 4.20 N ATOM 0 H LYS A 13 -12.879 2.886 -5.989 1.00 65.34 H new ATOM 0 HA LYS A 13 -14.553 5.278 -6.116 1.00 71.51 H new ATOM 0 HB2 LYS A 13 -11.888 4.800 -6.578 1.00 42.11 H new ATOM 0 HB3 LYS A 13 -12.524 4.689 -8.208 1.00 42.11 H new ATOM 0 HG2 LYS A 13 -13.284 6.923 -8.207 1.00 65.20 H new ATOM 0 HG3 LYS A 13 -13.267 7.034 -6.458 1.00 65.20 H new ATOM 0 HD2 LYS A 13 -11.186 7.885 -6.534 1.00 71.21 H new ATOM 0 HD3 LYS A 13 -10.602 6.391 -7.240 1.00 71.21 H new ATOM 0 HE2 LYS A 13 -10.777 7.192 -9.439 1.00 62.42 H new ATOM 0 HE3 LYS A 13 -11.987 8.389 -9.022 1.00 62.42 H new ATOM 0 HZ1 LYS A 13 -9.853 9.415 -9.458 1.00 4.20 H new ATOM 0 HZ2 LYS A 13 -10.288 9.651 -7.834 1.00 4.20 H new ATOM 0 HZ3 LYS A 13 -9.116 8.492 -8.239 1.00 4.20 H new ATOM 218 N LEU A 14 -14.624 2.836 -8.319 1.00 1.41 N ATOM 219 CA LEU A 14 -15.393 2.270 -9.421 1.00 73.04 C ATOM 220 C LEU A 14 -16.886 2.282 -9.107 1.00 3.12 C ATOM 221 O LEU A 14 -17.718 2.412 -10.004 1.00 74.20 O ATOM 222 CB LEU A 14 -14.933 0.840 -9.709 1.00 23.11 C ATOM 223 CG LEU A 14 -13.491 0.684 -10.193 1.00 24.32 C ATOM 224 CD1 LEU A 14 -12.973 -0.713 -9.886 1.00 72.25 C ATOM 225 CD2 LEU A 14 -13.394 0.975 -11.683 1.00 44.42 C ATOM 0 H LEU A 14 -13.877 2.234 -7.974 1.00 1.41 H new ATOM 0 HA LEU A 14 -15.221 2.885 -10.304 1.00 73.04 H new ATOM 0 HB2 LEU A 14 -15.056 0.250 -8.801 1.00 23.11 H new ATOM 0 HB3 LEU A 14 -15.596 0.411 -10.460 1.00 23.11 H new ATOM 0 HG LEU A 14 -12.870 1.405 -9.661 1.00 24.32 H new ATOM 0 HD11 LEU A 14 -11.945 -0.805 -10.238 1.00 72.25 H new ATOM 0 HD12 LEU A 14 -13.005 -0.885 -8.810 1.00 72.25 H new ATOM 0 HD13 LEU A 14 -13.597 -1.451 -10.390 1.00 72.25 H new ATOM 0 HD21 LEU A 14 -12.361 0.859 -12.010 1.00 44.42 H new ATOM 0 HD22 LEU A 14 -14.028 0.279 -12.232 1.00 44.42 H new ATOM 0 HD23 LEU A 14 -13.723 1.996 -11.877 1.00 44.42 H new ATOM 237 N SER A 15 -17.216 2.148 -7.826 1.00 55.23 N ATOM 238 CA SER A 15 -18.609 2.142 -7.393 1.00 42.21 C ATOM 239 C SER A 15 -19.263 3.496 -7.649 1.00 53.41 C ATOM 240 O SER A 15 -20.484 3.596 -7.769 1.00 24.01 O ATOM 241 CB SER A 15 -18.701 1.791 -5.907 1.00 0.42 C ATOM 242 OG SER A 15 -19.753 2.504 -5.279 1.00 24.01 O ATOM 0 H SER A 15 -16.539 2.042 -7.071 1.00 55.23 H new ATOM 0 HA SER A 15 -19.141 1.386 -7.971 1.00 42.21 H new ATOM 0 HB2 SER A 15 -18.865 0.719 -5.793 1.00 0.42 H new ATOM 0 HB3 SER A 15 -17.756 2.023 -5.416 1.00 0.42 H new ATOM 0 HG SER A 15 -19.792 2.261 -4.330 1.00 24.01 H new ATOM 248 N GLY A 16 -18.441 4.538 -7.732 1.00 1.02 N ATOM 249 CA GLY A 16 -18.957 5.873 -7.973 1.00 23.11 C ATOM 250 C GLY A 16 -18.690 6.351 -9.386 1.00 43.23 C ATOM 251 O GLY A 16 -19.491 7.087 -9.962 1.00 73.24 O ATOM 0 H GLY A 16 -17.427 4.481 -7.637 1.00 1.02 H new ATOM 0 HA2 GLY A 16 -20.031 5.883 -7.786 1.00 23.11 H new ATOM 0 HA3 GLY A 16 -18.504 6.568 -7.266 1.00 23.11 H new ATOM 255 N VAL A 17 -17.559 5.934 -9.947 1.00 1.11 N ATOM 256 CA VAL A 17 -17.188 6.325 -11.302 1.00 23.14 C ATOM 257 C VAL A 17 -18.284 5.964 -12.298 1.00 31.14 C ATOM 258 O VAL A 17 -18.458 6.633 -13.316 1.00 51.23 O ATOM 259 CB VAL A 17 -15.872 5.655 -11.738 1.00 64.44 C ATOM 260 CG1 VAL A 17 -16.136 4.255 -12.271 1.00 73.25 C ATOM 261 CG2 VAL A 17 -15.161 6.505 -12.780 1.00 52.34 C ATOM 0 H VAL A 17 -16.884 5.325 -9.484 1.00 1.11 H new ATOM 0 HA VAL A 17 -17.051 7.406 -11.294 1.00 23.14 H new ATOM 0 HB VAL A 17 -15.223 5.570 -10.867 1.00 64.44 H new ATOM 0 HG11 VAL A 17 -15.194 3.798 -12.574 1.00 73.25 H new ATOM 0 HG12 VAL A 17 -16.599 3.650 -11.491 1.00 73.25 H new ATOM 0 HG13 VAL A 17 -16.804 4.313 -13.130 1.00 73.25 H new ATOM 0 HG21 VAL A 17 -14.233 6.016 -13.077 1.00 52.34 H new ATOM 0 HG22 VAL A 17 -15.803 6.624 -13.652 1.00 52.34 H new ATOM 0 HG23 VAL A 17 -14.936 7.485 -12.359 1.00 52.34 H new ATOM 271 N LYS A 18 -19.023 4.901 -11.997 1.00 4.24 N ATOM 272 CA LYS A 18 -20.105 4.450 -12.864 1.00 3.42 C ATOM 273 C LYS A 18 -21.232 5.477 -12.906 1.00 2.21 C ATOM 274 O LYS A 18 -22.085 5.439 -13.792 1.00 2.01 O ATOM 275 CB LYS A 18 -20.646 3.103 -12.380 1.00 42.01 C ATOM 276 CG LYS A 18 -19.966 1.908 -13.025 1.00 60.32 C ATOM 277 CD LYS A 18 -20.054 0.673 -12.144 1.00 13.24 C ATOM 278 CE LYS A 18 -21.300 -0.144 -12.452 1.00 4.11 C ATOM 279 NZ LYS A 18 -21.185 -1.541 -11.948 1.00 15.50 N ATOM 0 H LYS A 18 -18.892 4.336 -11.158 1.00 4.24 H new ATOM 0 HA LYS A 18 -19.706 4.333 -13.871 1.00 3.42 H new ATOM 0 HB2 LYS A 18 -20.525 3.040 -11.299 1.00 42.01 H new ATOM 0 HB3 LYS A 18 -21.716 3.056 -12.584 1.00 42.01 H new ATOM 0 HG2 LYS A 18 -20.430 1.702 -13.990 1.00 60.32 H new ATOM 0 HG3 LYS A 18 -18.920 2.144 -13.218 1.00 60.32 H new ATOM 0 HD2 LYS A 18 -19.168 0.056 -12.291 1.00 13.24 H new ATOM 0 HD3 LYS A 18 -20.064 0.972 -11.096 1.00 13.24 H new ATOM 0 HE2 LYS A 18 -22.169 0.335 -12.001 1.00 4.11 H new ATOM 0 HE3 LYS A 18 -21.468 -0.159 -13.529 1.00 4.11 H new ATOM 0 HZ1 LYS A 18 -22.053 -2.065 -12.177 1.00 15.50 H new ATOM 0 HZ2 LYS A 18 -20.371 -2.006 -12.398 1.00 15.50 H new ATOM 0 HZ3 LYS A 18 -21.050 -1.528 -10.917 1.00 15.50 H new ATOM 293 N GLU A 19 -21.227 6.394 -11.943 1.00 53.24 N ATOM 294 CA GLU A 19 -22.250 7.431 -11.873 1.00 1.44 C ATOM 295 C GLU A 19 -22.201 8.329 -13.106 1.00 20.22 C ATOM 296 O GLU A 19 -23.222 8.578 -13.748 1.00 23.03 O ATOM 297 CB GLU A 19 -22.067 8.273 -10.608 1.00 52.31 C ATOM 298 CG GLU A 19 -22.992 9.477 -10.539 1.00 71.23 C ATOM 299 CD GLU A 19 -23.868 9.469 -9.301 1.00 50.55 C ATOM 300 OE1 GLU A 19 -24.546 8.449 -9.060 1.00 12.31 O ATOM 301 OE2 GLU A 19 -23.875 10.485 -8.574 1.00 64.22 O ATOM 0 H GLU A 19 -20.527 6.440 -11.202 1.00 53.24 H new ATOM 0 HA GLU A 19 -23.224 6.943 -11.839 1.00 1.44 H new ATOM 0 HB2 GLU A 19 -22.238 7.643 -9.735 1.00 52.31 H new ATOM 0 HB3 GLU A 19 -21.034 8.616 -10.556 1.00 52.31 H new ATOM 0 HG2 GLU A 19 -22.396 10.390 -10.552 1.00 71.23 H new ATOM 0 HG3 GLU A 19 -23.624 9.496 -11.427 1.00 71.23 H new ATOM 308 N LYS A 20 -21.007 8.812 -13.431 1.00 40.33 N ATOM 309 CA LYS A 20 -20.822 9.682 -14.587 1.00 72.42 C ATOM 310 C LYS A 20 -20.375 8.880 -15.805 1.00 74.53 C ATOM 311 O LYS A 20 -20.688 9.233 -16.942 1.00 14.33 O ATOM 312 CB LYS A 20 -19.792 10.769 -14.274 1.00 12.32 C ATOM 313 CG LYS A 20 -20.007 11.441 -12.929 1.00 32.14 C ATOM 314 CD LYS A 20 -20.092 12.952 -13.067 1.00 21.22 C ATOM 315 CE LYS A 20 -19.756 13.651 -11.758 1.00 70.15 C ATOM 316 NZ LYS A 20 -18.286 13.736 -11.537 1.00 21.04 N ATOM 0 H LYS A 20 -20.152 8.616 -12.910 1.00 40.33 H new ATOM 0 HA LYS A 20 -21.779 10.152 -14.813 1.00 72.42 H new ATOM 0 HB2 LYS A 20 -18.795 10.330 -14.296 1.00 12.32 H new ATOM 0 HB3 LYS A 20 -19.825 11.525 -15.058 1.00 12.32 H new ATOM 0 HG2 LYS A 20 -20.924 11.064 -12.476 1.00 32.14 H new ATOM 0 HG3 LYS A 20 -19.189 11.182 -12.257 1.00 32.14 H new ATOM 0 HD2 LYS A 20 -19.407 13.286 -13.846 1.00 21.22 H new ATOM 0 HD3 LYS A 20 -21.096 13.234 -13.384 1.00 21.22 H new ATOM 0 HE2 LYS A 20 -20.181 14.655 -11.762 1.00 70.15 H new ATOM 0 HE3 LYS A 20 -20.217 13.113 -10.930 1.00 70.15 H new ATOM 0 HZ1 LYS A 20 -18.098 14.219 -10.635 1.00 21.04 H new ATOM 0 HZ2 LYS A 20 -17.883 12.778 -11.507 1.00 21.04 H new ATOM 0 HZ3 LYS A 20 -17.849 14.271 -12.314 1.00 21.04 H new ATOM 330 N MET A 21 -19.644 7.798 -15.560 1.00 24.42 N ATOM 331 CA MET A 21 -19.157 6.944 -16.637 1.00 43.25 C ATOM 332 C MET A 21 -20.319 6.334 -17.415 1.00 44.42 C ATOM 333 O MET A 21 -20.599 6.733 -18.546 1.00 33.50 O ATOM 334 CB MET A 21 -18.266 5.835 -16.075 1.00 61.33 C ATOM 335 CG MET A 21 -17.970 4.728 -17.074 1.00 40.15 C ATOM 336 SD MET A 21 -16.975 3.401 -16.367 1.00 0.21 S ATOM 337 CE MET A 21 -17.286 2.083 -17.539 1.00 34.24 C ATOM 0 H MET A 21 -19.376 7.492 -14.625 1.00 24.42 H new ATOM 0 HA MET A 21 -18.570 7.560 -17.318 1.00 43.25 H new ATOM 0 HB2 MET A 21 -17.325 6.271 -15.739 1.00 61.33 H new ATOM 0 HB3 MET A 21 -18.748 5.403 -15.198 1.00 61.33 H new ATOM 0 HG2 MET A 21 -18.909 4.316 -17.442 1.00 40.15 H new ATOM 0 HG3 MET A 21 -17.448 5.149 -17.933 1.00 40.15 H new ATOM 0 HE1 MET A 21 -16.737 1.191 -17.237 1.00 34.24 H new ATOM 0 HE2 MET A 21 -18.353 1.862 -17.563 1.00 34.24 H new ATOM 0 HE3 MET A 21 -16.957 2.393 -18.531 1.00 34.24 H new ATOM 347 N LYS A 22 -20.991 5.366 -16.803 1.00 32.03 N ATOM 348 CA LYS A 22 -22.124 4.701 -17.437 1.00 4.25 C ATOM 349 C LYS A 22 -23.124 5.721 -17.970 1.00 53.22 C ATOM 350 O LYS A 22 -23.831 5.461 -18.943 1.00 44.02 O ATOM 351 CB LYS A 22 -22.814 3.766 -16.442 1.00 32.43 C ATOM 352 CG LYS A 22 -23.934 2.944 -17.056 1.00 55.31 C ATOM 353 CD LYS A 22 -24.191 1.672 -16.266 1.00 71.01 C ATOM 354 CE LYS A 22 -25.665 1.515 -15.926 1.00 32.03 C ATOM 355 NZ LYS A 22 -26.174 2.660 -15.121 1.00 43.43 N ATOM 0 H LYS A 22 -20.771 5.024 -15.868 1.00 32.03 H new ATOM 0 HA LYS A 22 -21.747 4.115 -18.276 1.00 4.25 H new ATOM 0 HB2 LYS A 22 -22.072 3.092 -16.015 1.00 32.43 H new ATOM 0 HB3 LYS A 22 -23.217 4.357 -15.620 1.00 32.43 H new ATOM 0 HG2 LYS A 22 -24.846 3.540 -17.093 1.00 55.31 H new ATOM 0 HG3 LYS A 22 -23.678 2.689 -18.084 1.00 55.31 H new ATOM 0 HD2 LYS A 22 -23.856 0.810 -16.843 1.00 71.01 H new ATOM 0 HD3 LYS A 22 -23.604 1.688 -15.347 1.00 71.01 H new ATOM 0 HE2 LYS A 22 -26.243 1.433 -16.846 1.00 32.03 H new ATOM 0 HE3 LYS A 22 -25.813 0.588 -15.373 1.00 32.03 H new ATOM 0 HZ1 LYS A 22 -26.943 2.334 -14.501 1.00 43.43 H new ATOM 0 HZ2 LYS A 22 -25.402 3.047 -14.541 1.00 43.43 H new ATOM 0 HZ3 LYS A 22 -26.533 3.400 -15.758 1.00 43.43 H new ATOM 369 N ASN A 23 -23.178 6.883 -17.327 1.00 41.22 N ATOM 370 CA ASN A 23 -24.092 7.943 -17.738 1.00 62.24 C ATOM 371 C ASN A 23 -23.637 8.575 -19.050 1.00 63.12 C ATOM 372 O ASN A 23 -24.406 8.667 -20.007 1.00 30.23 O ATOM 373 CB ASN A 23 -24.187 9.013 -16.650 1.00 13.45 C ATOM 374 CG ASN A 23 -25.284 10.023 -16.927 1.00 10.55 C ATOM 375 OD1 ASN A 23 -25.240 10.746 -17.922 1.00 54.40 O ATOM 376 ND2 ASN A 23 -26.275 10.078 -16.044 1.00 61.31 N ATOM 0 H ASN A 23 -22.600 7.115 -16.519 1.00 41.22 H new ATOM 0 HA ASN A 23 -25.077 7.501 -17.890 1.00 62.24 H new ATOM 0 HB2 ASN A 23 -24.372 8.534 -15.688 1.00 13.45 H new ATOM 0 HB3 ASN A 23 -23.231 9.531 -16.569 1.00 13.45 H new ATOM 0 HD21 ASN A 23 -27.040 10.739 -16.177 1.00 61.31 H new ATOM 0 HD22 ASN A 23 -26.270 9.459 -15.233 1.00 61.31 H new ATOM 383 N SER A 24 -22.381 9.009 -19.087 1.00 62.34 N ATOM 384 CA SER A 24 -21.823 9.635 -20.280 1.00 55.24 C ATOM 385 C SER A 24 -20.375 9.207 -20.493 1.00 23.43 C ATOM 386 O SER A 24 -19.900 9.128 -21.625 1.00 31.55 O ATOM 387 CB SER A 24 -21.905 11.159 -20.168 1.00 32.33 C ATOM 388 OG SER A 24 -22.272 11.554 -18.857 1.00 54.24 O ATOM 0 H SER A 24 -21.731 8.939 -18.304 1.00 62.34 H new ATOM 0 HA SER A 24 -22.410 9.308 -21.139 1.00 55.24 H new ATOM 0 HB2 SER A 24 -20.942 11.598 -20.428 1.00 32.33 H new ATOM 0 HB3 SER A 24 -22.633 11.541 -20.884 1.00 32.33 H new ATOM 0 HG SER A 24 -23.205 11.305 -18.690 1.00 54.24 H new TER 394 SER A 24