USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -131:sc= -2.77 (180deg=-5.07!) USER MOD Single : A 8 SER OG : rot -75:sc= 0.0933 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -80:sc= 0.316 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0276) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.682 K(o=-0.68,f=-3.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.193 0.764 0.338 1.00 52.25 N ATOM 2 CA GLY A 1 1.897 -0.085 -0.801 1.00 53.14 C ATOM 3 C GLY A 1 1.233 0.674 -1.933 1.00 73.13 C ATOM 4 O GLY A 1 0.014 0.849 -1.941 1.00 42.40 O ATOM 0 H1 GLY A 1 2.646 0.198 1.084 1.00 52.25 H new ATOM 0 H2 GLY A 1 2.835 1.527 0.044 1.00 52.25 H new ATOM 0 H3 GLY A 1 1.310 1.175 0.703 1.00 52.25 H new ATOM 0 HA2 GLY A 1 2.820 -0.537 -1.163 1.00 53.14 H new ATOM 0 HA3 GLY A 1 1.247 -0.900 -0.483 1.00 53.14 H new ATOM 8 N ARG A 2 2.035 1.127 -2.891 1.00 23.50 N ATOM 9 CA ARG A 2 1.518 1.873 -4.031 1.00 44.44 C ATOM 10 C ARG A 2 0.467 1.061 -4.782 1.00 1.11 C ATOM 11 O ARG A 2 -0.373 1.616 -5.489 1.00 0.33 O ATOM 12 CB ARG A 2 2.658 2.252 -4.979 1.00 50.11 C ATOM 13 CG ARG A 2 3.355 1.054 -5.602 1.00 43.04 C ATOM 14 CD ARG A 2 4.663 0.739 -4.893 1.00 33.24 C ATOM 15 NE ARG A 2 5.813 1.321 -5.579 1.00 74.04 N ATOM 16 CZ ARG A 2 6.985 1.540 -4.994 1.00 72.41 C ATOM 17 NH1 ARG A 2 7.161 1.226 -3.718 1.00 63.31 N ATOM 18 NH2 ARG A 2 7.984 2.073 -5.686 1.00 32.13 N ATOM 0 H ARG A 2 3.046 0.990 -2.900 1.00 23.50 H new ATOM 0 HA ARG A 2 1.049 2.782 -3.655 1.00 44.44 H new ATOM 0 HB2 ARG A 2 2.263 2.886 -5.773 1.00 50.11 H new ATOM 0 HB3 ARG A 2 3.392 2.845 -4.433 1.00 50.11 H new ATOM 0 HG2 ARG A 2 2.698 0.186 -5.558 1.00 43.04 H new ATOM 0 HG3 ARG A 2 3.550 1.253 -6.656 1.00 43.04 H new ATOM 0 HD2 ARG A 2 4.621 1.117 -3.871 1.00 33.24 H new ATOM 0 HD3 ARG A 2 4.789 -0.342 -4.828 1.00 33.24 H new ATOM 0 HE ARG A 2 5.711 1.573 -6.562 1.00 74.04 H new ATOM 0 HH11 ARG A 2 6.395 0.815 -3.184 1.00 63.31 H new ATOM 0 HH12 ARG A 2 8.062 1.395 -3.271 1.00 63.31 H new ATOM 0 HH21 ARG A 2 7.852 2.315 -6.668 1.00 32.13 H new ATOM 0 HH22 ARG A 2 8.884 2.241 -5.236 1.00 32.13 H new ATOM 32 N GLY A 3 0.521 -0.258 -4.623 1.00 50.10 N ATOM 33 CA GLY A 3 -0.431 -1.125 -5.292 1.00 31.21 C ATOM 34 C GLY A 3 -1.472 -1.685 -4.343 1.00 23.14 C ATOM 35 O GLY A 3 -2.620 -1.906 -4.729 1.00 45.23 O ATOM 0 H GLY A 3 1.207 -0.741 -4.043 1.00 50.10 H new ATOM 0 HA2 GLY A 3 -0.929 -0.568 -6.086 1.00 31.21 H new ATOM 0 HA3 GLY A 3 0.103 -1.948 -5.767 1.00 31.21 H new ATOM 39 N ARG A 4 -1.070 -1.917 -3.097 1.00 74.11 N ATOM 40 CA ARG A 4 -1.976 -2.458 -2.091 1.00 12.23 C ATOM 41 C ARG A 4 -3.085 -1.461 -1.766 1.00 30.22 C ATOM 42 O ARG A 4 -4.241 -1.842 -1.587 1.00 54.14 O ATOM 43 CB ARG A 4 -1.205 -2.812 -0.818 1.00 33.32 C ATOM 44 CG ARG A 4 -0.100 -3.832 -1.039 1.00 72.12 C ATOM 45 CD ARG A 4 0.102 -4.709 0.187 1.00 61.25 C ATOM 46 NE ARG A 4 1.338 -4.385 0.893 1.00 22.25 N ATOM 47 CZ ARG A 4 1.862 -5.149 1.846 1.00 14.53 C ATOM 48 NH1 ARG A 4 1.260 -6.274 2.204 1.00 74.52 N ATOM 49 NH2 ARG A 4 2.990 -4.786 2.443 1.00 31.33 N ATOM 0 H ARG A 4 -0.124 -1.739 -2.761 1.00 74.11 H new ATOM 0 HA ARG A 4 -2.431 -3.362 -2.496 1.00 12.23 H new ATOM 0 HB2 ARG A 4 -0.771 -1.903 -0.402 1.00 33.32 H new ATOM 0 HB3 ARG A 4 -1.903 -3.200 -0.077 1.00 33.32 H new ATOM 0 HG2 ARG A 4 -0.346 -4.456 -1.898 1.00 72.12 H new ATOM 0 HG3 ARG A 4 0.831 -3.316 -1.276 1.00 72.12 H new ATOM 0 HD2 ARG A 4 -0.744 -4.588 0.863 1.00 61.25 H new ATOM 0 HD3 ARG A 4 0.121 -5.756 -0.115 1.00 61.25 H new ATOM 0 HE ARG A 4 1.826 -3.525 0.641 1.00 22.25 H new ATOM 0 HH11 ARG A 4 0.392 -6.556 1.748 1.00 74.52 H new ATOM 0 HH12 ARG A 4 1.664 -6.858 2.936 1.00 74.52 H new ATOM 0 HH21 ARG A 4 3.455 -3.920 2.171 1.00 31.33 H new ATOM 0 HH22 ARG A 4 3.392 -5.373 3.174 1.00 31.33 H new ATOM 63 N GLU A 5 -2.723 -0.184 -1.690 1.00 63.32 N ATOM 64 CA GLU A 5 -3.687 0.866 -1.385 1.00 72.13 C ATOM 65 C GLU A 5 -4.422 1.313 -2.646 1.00 45.00 C ATOM 66 O GLU A 5 -5.363 2.104 -2.582 1.00 43.12 O ATOM 67 CB GLU A 5 -2.985 2.062 -0.740 1.00 1.24 C ATOM 68 CG GLU A 5 -3.925 2.983 0.020 1.00 32.43 C ATOM 69 CD GLU A 5 -3.255 4.272 0.454 1.00 32.25 C ATOM 70 OE1 GLU A 5 -2.595 4.910 -0.392 1.00 3.45 O ATOM 71 OE2 GLU A 5 -3.391 4.642 1.639 1.00 21.23 O ATOM 0 H GLU A 5 -1.770 0.148 -1.835 1.00 63.32 H new ATOM 0 HA GLU A 5 -4.417 0.461 -0.684 1.00 72.13 H new ATOM 0 HB2 GLU A 5 -2.217 1.697 -0.058 1.00 1.24 H new ATOM 0 HB3 GLU A 5 -2.476 2.635 -1.515 1.00 1.24 H new ATOM 0 HG2 GLU A 5 -4.784 3.218 -0.609 1.00 32.43 H new ATOM 0 HG3 GLU A 5 -4.306 2.462 0.899 1.00 32.43 H new ATOM 78 N PHE A 6 -3.984 0.801 -3.792 1.00 3.14 N ATOM 79 CA PHE A 6 -4.597 1.148 -5.068 1.00 54.11 C ATOM 80 C PHE A 6 -5.685 0.144 -5.440 1.00 23.14 C ATOM 81 O PHE A 6 -6.778 0.523 -5.859 1.00 3.42 O ATOM 82 CB PHE A 6 -3.537 1.200 -6.170 1.00 54.33 C ATOM 83 CG PHE A 6 -3.329 2.576 -6.737 1.00 31.41 C ATOM 84 CD1 PHE A 6 -2.596 3.523 -6.040 1.00 71.42 C ATOM 85 CD2 PHE A 6 -3.867 2.921 -7.966 1.00 41.42 C ATOM 86 CE1 PHE A 6 -2.402 4.789 -6.559 1.00 12.10 C ATOM 87 CE2 PHE A 6 -3.676 4.186 -8.490 1.00 61.02 C ATOM 88 CZ PHE A 6 -2.944 5.121 -7.785 1.00 42.32 C ATOM 0 H PHE A 6 -3.207 0.144 -3.862 1.00 3.14 H new ATOM 0 HA PHE A 6 -5.055 2.132 -4.967 1.00 54.11 H new ATOM 0 HB2 PHE A 6 -2.591 0.833 -5.771 1.00 54.33 H new ATOM 0 HB3 PHE A 6 -3.827 0.524 -6.974 1.00 54.33 H new ATOM 0 HD1 PHE A 6 -2.171 3.269 -5.080 1.00 71.42 H new ATOM 0 HD2 PHE A 6 -4.442 2.194 -8.521 1.00 41.42 H new ATOM 0 HE1 PHE A 6 -1.827 5.518 -6.007 1.00 12.10 H new ATOM 0 HE2 PHE A 6 -4.099 4.443 -9.450 1.00 61.02 H new ATOM 0 HZ PHE A 6 -2.796 6.110 -8.192 1.00 42.32 H new ATOM 98 N MET A 7 -5.375 -1.139 -5.283 1.00 73.00 N ATOM 99 CA MET A 7 -6.326 -2.198 -5.601 1.00 62.33 C ATOM 100 C MET A 7 -7.636 -1.997 -4.847 1.00 74.32 C ATOM 101 O MET A 7 -8.718 -2.084 -5.429 1.00 3.20 O ATOM 102 CB MET A 7 -5.731 -3.566 -5.259 1.00 55.11 C ATOM 103 CG MET A 7 -5.211 -3.663 -3.834 1.00 41.12 C ATOM 104 SD MET A 7 -4.274 -5.175 -3.539 1.00 2.34 S ATOM 105 CE MET A 7 -2.846 -4.898 -4.584 1.00 1.22 C ATOM 0 H MET A 7 -4.474 -1.470 -4.938 1.00 73.00 H new ATOM 0 HA MET A 7 -6.534 -2.157 -6.670 1.00 62.33 H new ATOM 0 HB2 MET A 7 -6.491 -4.332 -5.413 1.00 55.11 H new ATOM 0 HB3 MET A 7 -4.916 -3.782 -5.950 1.00 55.11 H new ATOM 0 HG2 MET A 7 -4.578 -2.801 -3.623 1.00 41.12 H new ATOM 0 HG3 MET A 7 -6.051 -3.620 -3.141 1.00 41.12 H new ATOM 0 HE1 MET A 7 -2.669 -5.780 -5.200 1.00 1.22 H new ATOM 0 HE2 MET A 7 -3.027 -4.037 -5.227 1.00 1.22 H new ATOM 0 HE3 MET A 7 -1.971 -4.708 -3.962 1.00 1.22 H new ATOM 115 N SER A 8 -7.532 -1.729 -3.549 1.00 72.15 N ATOM 116 CA SER A 8 -8.710 -1.520 -2.715 1.00 62.12 C ATOM 117 C SER A 8 -9.437 -0.240 -3.114 1.00 14.44 C ATOM 118 O SER A 8 -10.645 -0.247 -3.350 1.00 3.23 O ATOM 119 CB SER A 8 -8.311 -1.455 -1.240 1.00 24.33 C ATOM 120 OG SER A 8 -9.451 -1.335 -0.408 1.00 34.14 O ATOM 0 H SER A 8 -6.644 -1.652 -3.052 1.00 72.15 H new ATOM 0 HA SER A 8 -9.385 -2.362 -2.864 1.00 62.12 H new ATOM 0 HB2 SER A 8 -7.754 -2.352 -0.971 1.00 24.33 H new ATOM 0 HB3 SER A 8 -7.647 -0.606 -1.077 1.00 24.33 H new ATOM 0 HG SER A 8 -9.801 -0.421 -0.462 1.00 34.14 H new ATOM 126 N ASN A 9 -8.693 0.859 -3.186 1.00 25.31 N ATOM 127 CA ASN A 9 -9.266 2.148 -3.555 1.00 3.00 C ATOM 128 C ASN A 9 -9.962 2.066 -4.910 1.00 62.01 C ATOM 129 O ASN A 9 -11.008 2.681 -5.122 1.00 4.45 O ATOM 130 CB ASN A 9 -8.176 3.222 -3.593 1.00 33.21 C ATOM 131 CG ASN A 9 -8.720 4.583 -3.983 1.00 25.11 C ATOM 132 OD1 ASN A 9 -9.629 5.108 -3.340 1.00 42.13 O ATOM 133 ND2 ASN A 9 -8.163 5.161 -5.041 1.00 70.31 N ATOM 0 H ASN A 9 -7.692 0.882 -2.994 1.00 25.31 H new ATOM 0 HA ASN A 9 -10.006 2.417 -2.802 1.00 3.00 H new ATOM 0 HB2 ASN A 9 -7.702 3.290 -2.614 1.00 33.21 H new ATOM 0 HB3 ASN A 9 -7.402 2.926 -4.302 1.00 33.21 H new ATOM 0 HD21 ASN A 9 -8.486 6.077 -5.351 1.00 70.31 H new ATOM 0 HD22 ASN A 9 -7.412 4.688 -5.544 1.00 70.31 H new ATOM 140 N LEU A 10 -9.375 1.302 -5.825 1.00 34.32 N ATOM 141 CA LEU A 10 -9.939 1.138 -7.160 1.00 71.33 C ATOM 142 C LEU A 10 -11.421 0.784 -7.086 1.00 61.42 C ATOM 143 O LEU A 10 -12.275 1.542 -7.545 1.00 75.22 O ATOM 144 CB LEU A 10 -9.181 0.051 -7.925 1.00 50.54 C ATOM 145 CG LEU A 10 -9.475 -0.044 -9.423 1.00 32.31 C ATOM 146 CD1 LEU A 10 -8.370 0.623 -10.228 1.00 35.54 C ATOM 147 CD2 LEU A 10 -9.640 -1.498 -9.842 1.00 50.21 C ATOM 0 H LEU A 10 -8.509 0.787 -5.667 1.00 34.32 H new ATOM 0 HA LEU A 10 -9.837 2.085 -7.689 1.00 71.33 H new ATOM 0 HB2 LEU A 10 -8.112 0.221 -7.795 1.00 50.54 H new ATOM 0 HB3 LEU A 10 -9.408 -0.912 -7.469 1.00 50.54 H new ATOM 0 HG LEU A 10 -10.409 0.480 -9.625 1.00 32.31 H new ATOM 0 HD11 LEU A 10 -8.597 0.545 -11.291 1.00 35.54 H new ATOM 0 HD12 LEU A 10 -8.300 1.674 -9.948 1.00 35.54 H new ATOM 0 HD13 LEU A 10 -7.421 0.128 -10.022 1.00 35.54 H new ATOM 0 HD21 LEU A 10 -9.849 -1.547 -10.911 1.00 50.21 H new ATOM 0 HD22 LEU A 10 -8.722 -2.045 -9.626 1.00 50.21 H new ATOM 0 HD23 LEU A 10 -10.467 -1.944 -9.290 1.00 50.21 H new ATOM 159 N LYS A 11 -11.719 -0.373 -6.503 1.00 51.43 N ATOM 160 CA LYS A 11 -13.098 -0.827 -6.365 1.00 24.02 C ATOM 161 C LYS A 11 -13.938 0.203 -5.616 1.00 45.15 C ATOM 162 O LYS A 11 -15.125 0.368 -5.893 1.00 71.55 O ATOM 163 CB LYS A 11 -13.143 -2.169 -5.630 1.00 4.42 C ATOM 164 CG LYS A 11 -13.242 -3.367 -6.557 1.00 71.33 C ATOM 165 CD LYS A 11 -12.346 -4.505 -6.097 1.00 2.51 C ATOM 166 CE LYS A 11 -12.953 -5.250 -4.918 1.00 64.43 C ATOM 167 NZ LYS A 11 -12.373 -6.614 -4.767 1.00 53.20 N ATOM 0 H LYS A 11 -11.024 -1.013 -6.119 1.00 51.43 H new ATOM 0 HA LYS A 11 -13.515 -0.952 -7.364 1.00 24.02 H new ATOM 0 HB2 LYS A 11 -12.247 -2.268 -5.017 1.00 4.42 H new ATOM 0 HB3 LYS A 11 -13.996 -2.174 -4.952 1.00 4.42 H new ATOM 0 HG2 LYS A 11 -14.275 -3.711 -6.599 1.00 71.33 H new ATOM 0 HG3 LYS A 11 -12.964 -3.070 -7.568 1.00 71.33 H new ATOM 0 HD2 LYS A 11 -12.184 -5.198 -6.922 1.00 2.51 H new ATOM 0 HD3 LYS A 11 -11.370 -4.110 -5.816 1.00 2.51 H new ATOM 0 HE2 LYS A 11 -12.786 -4.681 -4.004 1.00 64.43 H new ATOM 0 HE3 LYS A 11 -14.032 -5.327 -5.053 1.00 64.43 H new ATOM 0 HZ1 LYS A 11 -12.812 -7.090 -3.953 1.00 53.20 H new ATOM 0 HZ2 LYS A 11 -12.554 -7.166 -5.630 1.00 53.20 H new ATOM 0 HZ3 LYS A 11 -11.347 -6.540 -4.613 1.00 53.20 H new ATOM 181 N GLU A 12 -13.312 0.894 -4.669 1.00 10.43 N ATOM 182 CA GLU A 12 -14.003 1.909 -3.882 1.00 34.21 C ATOM 183 C GLU A 12 -14.434 3.080 -4.761 1.00 63.40 C ATOM 184 O GLU A 12 -15.438 3.738 -4.490 1.00 40.33 O ATOM 185 CB GLU A 12 -13.103 2.410 -2.751 1.00 0.12 C ATOM 186 CG GLU A 12 -12.865 1.379 -1.660 1.00 41.41 C ATOM 187 CD GLU A 12 -11.961 1.895 -0.557 1.00 53.31 C ATOM 188 OE1 GLU A 12 -11.859 3.130 -0.402 1.00 32.02 O ATOM 189 OE2 GLU A 12 -11.356 1.063 0.151 1.00 12.20 O ATOM 0 H GLU A 12 -12.329 0.770 -4.428 1.00 10.43 H new ATOM 0 HA GLU A 12 -14.895 1.453 -3.452 1.00 34.21 H new ATOM 0 HB2 GLU A 12 -12.143 2.712 -3.169 1.00 0.12 H new ATOM 0 HB3 GLU A 12 -13.552 3.299 -2.308 1.00 0.12 H new ATOM 0 HG2 GLU A 12 -13.822 1.082 -1.231 1.00 41.41 H new ATOM 0 HG3 GLU A 12 -12.422 0.486 -2.100 1.00 41.41 H new ATOM 196 N LYS A 13 -13.666 3.333 -5.815 1.00 42.52 N ATOM 197 CA LYS A 13 -13.966 4.424 -6.736 1.00 63.50 C ATOM 198 C LYS A 13 -14.870 3.946 -7.868 1.00 12.42 C ATOM 199 O LYS A 13 -15.780 4.660 -8.292 1.00 34.14 O ATOM 200 CB LYS A 13 -12.672 5.002 -7.313 1.00 4.14 C ATOM 201 CG LYS A 13 -12.683 6.516 -7.433 1.00 51.25 C ATOM 202 CD LYS A 13 -11.366 7.122 -6.979 1.00 63.12 C ATOM 203 CE LYS A 13 -11.258 8.585 -7.379 1.00 43.33 C ATOM 204 NZ LYS A 13 -10.469 9.374 -6.392 1.00 35.40 N ATOM 0 H LYS A 13 -12.831 2.798 -6.053 1.00 42.52 H new ATOM 0 HA LYS A 13 -14.489 5.203 -6.180 1.00 63.50 H new ATOM 0 HB2 LYS A 13 -11.836 4.702 -6.681 1.00 4.14 H new ATOM 0 HB3 LYS A 13 -12.498 4.569 -8.298 1.00 4.14 H new ATOM 0 HG2 LYS A 13 -12.877 6.798 -8.468 1.00 51.25 H new ATOM 0 HG3 LYS A 13 -13.497 6.923 -6.834 1.00 51.25 H new ATOM 0 HD2 LYS A 13 -11.277 7.032 -5.896 1.00 63.12 H new ATOM 0 HD3 LYS A 13 -10.538 6.563 -7.414 1.00 63.12 H new ATOM 0 HE2 LYS A 13 -10.790 8.659 -8.361 1.00 43.33 H new ATOM 0 HE3 LYS A 13 -12.257 9.011 -7.469 1.00 43.33 H new ATOM 0 HZ1 LYS A 13 -10.419 10.366 -6.701 1.00 35.40 H new ATOM 0 HZ2 LYS A 13 -10.929 9.324 -5.461 1.00 35.40 H new ATOM 0 HZ3 LYS A 13 -9.508 8.983 -6.324 1.00 35.40 H new ATOM 218 N LEU A 14 -14.615 2.736 -8.352 1.00 52.14 N ATOM 219 CA LEU A 14 -15.408 2.163 -9.435 1.00 22.34 C ATOM 220 C LEU A 14 -16.895 2.196 -9.097 1.00 40.11 C ATOM 221 O LEU A 14 -17.740 2.331 -9.982 1.00 43.52 O ATOM 222 CB LEU A 14 -14.968 0.724 -9.708 1.00 65.45 C ATOM 223 CG LEU A 14 -13.537 0.545 -10.219 1.00 73.10 C ATOM 224 CD1 LEU A 14 -13.029 -0.853 -9.904 1.00 22.31 C ATOM 225 CD2 LEU A 14 -13.467 0.815 -11.715 1.00 13.31 C ATOM 0 H LEU A 14 -13.866 2.132 -8.012 1.00 52.14 H new ATOM 0 HA LEU A 14 -15.244 2.763 -10.330 1.00 22.34 H new ATOM 0 HB2 LEU A 14 -15.078 0.151 -8.788 1.00 65.45 H new ATOM 0 HB3 LEU A 14 -15.650 0.289 -10.438 1.00 65.45 H new ATOM 0 HG LEU A 14 -12.897 1.266 -9.710 1.00 73.10 H new ATOM 0 HD11 LEU A 14 -12.010 -0.962 -10.275 1.00 22.31 H new ATOM 0 HD12 LEU A 14 -13.041 -1.010 -8.825 1.00 22.31 H new ATOM 0 HD13 LEU A 14 -13.671 -1.591 -10.386 1.00 22.31 H new ATOM 0 HD21 LEU A 14 -12.442 0.683 -12.061 1.00 13.31 H new ATOM 0 HD22 LEU A 14 -14.120 0.119 -12.241 1.00 13.31 H new ATOM 0 HD23 LEU A 14 -13.789 1.837 -11.916 1.00 13.31 H new ATOM 237 N SER A 15 -17.208 2.074 -7.811 1.00 64.20 N ATOM 238 CA SER A 15 -18.593 2.088 -7.356 1.00 50.44 C ATOM 239 C SER A 15 -19.242 3.441 -7.634 1.00 62.14 C ATOM 240 O SER A 15 -20.461 3.543 -7.762 1.00 32.24 O ATOM 241 CB SER A 15 -18.665 1.774 -5.861 1.00 25.51 C ATOM 242 OG SER A 15 -18.264 2.889 -5.085 1.00 45.50 O ATOM 0 H SER A 15 -16.521 1.964 -7.065 1.00 64.20 H new ATOM 0 HA SER A 15 -19.138 1.322 -7.907 1.00 50.44 H new ATOM 0 HB2 SER A 15 -19.683 1.489 -5.595 1.00 25.51 H new ATOM 0 HB3 SER A 15 -18.026 0.921 -5.634 1.00 25.51 H new ATOM 0 HG SER A 15 -17.285 2.930 -5.053 1.00 45.50 H new ATOM 248 N GLY A 16 -18.416 4.479 -7.728 1.00 23.35 N ATOM 249 CA GLY A 16 -18.926 5.812 -7.990 1.00 21.24 C ATOM 250 C GLY A 16 -18.682 6.255 -9.419 1.00 14.25 C ATOM 251 O GLY A 16 -19.506 6.956 -10.008 1.00 25.22 O ATOM 0 H GLY A 16 -17.403 4.420 -7.627 1.00 23.35 H new ATOM 0 HA2 GLY A 16 -19.996 5.836 -7.783 1.00 21.24 H new ATOM 0 HA3 GLY A 16 -18.454 6.519 -7.308 1.00 21.24 H new ATOM 255 N VAL A 17 -17.547 5.848 -9.978 1.00 32.13 N ATOM 256 CA VAL A 17 -17.197 6.208 -11.346 1.00 40.04 C ATOM 257 C VAL A 17 -18.319 5.848 -12.314 1.00 22.43 C ATOM 258 O VAL A 17 -18.471 6.469 -13.366 1.00 3.24 O ATOM 259 CB VAL A 17 -15.901 5.508 -11.797 1.00 0.12 C ATOM 260 CG1 VAL A 17 -16.199 4.104 -12.300 1.00 54.11 C ATOM 261 CG2 VAL A 17 -15.197 6.329 -12.867 1.00 20.41 C ATOM 0 H VAL A 17 -16.854 5.269 -9.504 1.00 32.13 H new ATOM 0 HA VAL A 17 -17.042 7.287 -11.359 1.00 40.04 H new ATOM 0 HB VAL A 17 -15.235 5.426 -10.938 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -15.271 3.626 -12.614 1.00 54.11 H new ATOM 0 HG12 VAL A 17 -16.656 3.520 -11.501 1.00 54.11 H new ATOM 0 HG13 VAL A 17 -16.884 4.158 -13.146 1.00 54.11 H new ATOM 0 HG21 VAL A 17 -14.283 5.820 -13.174 1.00 20.41 H new ATOM 0 HG22 VAL A 17 -15.855 6.445 -13.728 1.00 20.41 H new ATOM 0 HG23 VAL A 17 -14.948 7.312 -12.466 1.00 20.41 H new ATOM 271 N LYS A 18 -19.104 4.839 -11.951 1.00 30.00 N ATOM 272 CA LYS A 18 -20.215 4.395 -12.785 1.00 4.11 C ATOM 273 C LYS A 18 -21.311 5.454 -12.839 1.00 74.21 C ATOM 274 O LYS A 18 -21.992 5.603 -13.853 1.00 35.30 O ATOM 275 CB LYS A 18 -20.787 3.080 -12.251 1.00 25.12 C ATOM 276 CG LYS A 18 -22.079 2.658 -12.929 1.00 45.52 C ATOM 277 CD LYS A 18 -22.497 1.259 -12.510 1.00 55.24 C ATOM 278 CE LYS A 18 -22.061 0.218 -13.530 1.00 1.22 C ATOM 279 NZ LYS A 18 -20.816 -0.482 -13.109 1.00 30.32 N ATOM 0 H LYS A 18 -18.991 4.313 -11.084 1.00 30.00 H new ATOM 0 HA LYS A 18 -19.838 4.236 -13.795 1.00 4.11 H new ATOM 0 HB2 LYS A 18 -20.045 2.292 -12.380 1.00 25.12 H new ATOM 0 HB3 LYS A 18 -20.964 3.179 -11.180 1.00 25.12 H new ATOM 0 HG2 LYS A 18 -22.870 3.365 -12.679 1.00 45.52 H new ATOM 0 HG3 LYS A 18 -21.951 2.692 -14.011 1.00 45.52 H new ATOM 0 HD2 LYS A 18 -22.061 1.023 -11.539 1.00 55.24 H new ATOM 0 HD3 LYS A 18 -23.580 1.222 -12.391 1.00 55.24 H new ATOM 0 HE2 LYS A 18 -22.859 -0.512 -13.668 1.00 1.22 H new ATOM 0 HE3 LYS A 18 -21.899 0.700 -14.494 1.00 1.22 H new ATOM 0 HZ1 LYS A 18 -20.551 -1.183 -13.830 1.00 30.32 H new ATOM 0 HZ2 LYS A 18 -20.048 0.211 -13.001 1.00 30.32 H new ATOM 0 HZ3 LYS A 18 -20.978 -0.963 -12.201 1.00 30.32 H new ATOM 293 N GLU A 19 -21.475 6.187 -11.742 1.00 61.12 N ATOM 294 CA GLU A 19 -22.489 7.232 -11.667 1.00 1.12 C ATOM 295 C GLU A 19 -22.367 8.194 -12.845 1.00 74.02 C ATOM 296 O GLU A 19 -23.370 8.625 -13.416 1.00 4.45 O ATOM 297 CB GLU A 19 -22.363 8.002 -10.351 1.00 4.13 C ATOM 298 CG GLU A 19 -23.178 9.284 -10.315 1.00 31.44 C ATOM 299 CD GLU A 19 -23.401 9.794 -8.904 1.00 74.41 C ATOM 300 OE1 GLU A 19 -22.534 9.547 -8.040 1.00 63.44 O ATOM 301 OE2 GLU A 19 -24.443 10.439 -8.664 1.00 20.12 O ATOM 0 H GLU A 19 -20.919 6.076 -10.894 1.00 61.12 H new ATOM 0 HA GLU A 19 -23.469 6.756 -11.709 1.00 1.12 H new ATOM 0 HB2 GLU A 19 -22.679 7.357 -9.531 1.00 4.13 H new ATOM 0 HB3 GLU A 19 -21.314 8.244 -10.180 1.00 4.13 H new ATOM 0 HG2 GLU A 19 -22.668 10.051 -10.898 1.00 31.44 H new ATOM 0 HG3 GLU A 19 -24.143 9.110 -10.791 1.00 31.44 H new ATOM 308 N LYS A 20 -21.132 8.527 -13.205 1.00 33.32 N ATOM 309 CA LYS A 20 -20.877 9.437 -14.315 1.00 60.30 C ATOM 310 C LYS A 20 -20.560 8.663 -15.591 1.00 34.01 C ATOM 311 O LYS A 20 -21.015 9.025 -16.676 1.00 24.21 O ATOM 312 CB LYS A 20 -19.718 10.376 -13.975 1.00 0.41 C ATOM 313 CG LYS A 20 -19.232 11.195 -15.158 1.00 43.41 C ATOM 314 CD LYS A 20 -19.195 12.679 -14.832 1.00 71.00 C ATOM 315 CE LYS A 20 -20.595 13.272 -14.776 1.00 4.11 C ATOM 316 NZ LYS A 20 -21.172 13.460 -16.136 1.00 33.15 N ATOM 0 H LYS A 20 -20.291 8.180 -12.743 1.00 33.32 H new ATOM 0 HA LYS A 20 -21.778 10.027 -14.483 1.00 60.30 H new ATOM 0 HB2 LYS A 20 -20.031 11.052 -13.179 1.00 0.41 H new ATOM 0 HB3 LYS A 20 -18.887 9.788 -13.585 1.00 0.41 H new ATOM 0 HG2 LYS A 20 -18.236 10.861 -15.449 1.00 43.41 H new ATOM 0 HG3 LYS A 20 -19.887 11.026 -16.013 1.00 43.41 H new ATOM 0 HD2 LYS A 20 -18.696 12.830 -13.875 1.00 71.00 H new ATOM 0 HD3 LYS A 20 -18.606 13.203 -15.585 1.00 71.00 H new ATOM 0 HE2 LYS A 20 -21.244 12.618 -14.193 1.00 4.11 H new ATOM 0 HE3 LYS A 20 -20.563 14.231 -14.259 1.00 4.11 H new ATOM 0 HZ1 LYS A 20 -22.065 13.988 -16.064 1.00 33.15 H new ATOM 0 HZ2 LYS A 20 -20.502 13.992 -16.727 1.00 33.15 H new ATOM 0 HZ3 LYS A 20 -21.353 12.531 -16.568 1.00 33.15 H new ATOM 330 N MET A 21 -19.780 7.596 -15.452 1.00 50.24 N ATOM 331 CA MET A 21 -19.406 6.770 -16.594 1.00 43.25 C ATOM 332 C MET A 21 -20.643 6.211 -17.290 1.00 41.40 C ATOM 333 O MET A 21 -20.973 6.610 -18.407 1.00 70.12 O ATOM 334 CB MET A 21 -18.497 5.624 -16.146 1.00 41.11 C ATOM 335 CG MET A 21 -18.370 4.511 -17.174 1.00 11.41 C ATOM 336 SD MET A 21 -17.351 3.142 -16.593 1.00 34.22 S ATOM 337 CE MET A 21 -16.244 2.930 -17.984 1.00 64.32 C ATOM 0 H MET A 21 -19.395 7.283 -14.561 1.00 50.24 H new ATOM 0 HA MET A 21 -18.865 7.398 -17.302 1.00 43.25 H new ATOM 0 HB2 MET A 21 -17.506 6.021 -15.929 1.00 41.11 H new ATOM 0 HB3 MET A 21 -18.884 5.206 -15.216 1.00 41.11 H new ATOM 0 HG2 MET A 21 -19.363 4.139 -17.425 1.00 11.41 H new ATOM 0 HG3 MET A 21 -17.940 4.915 -18.090 1.00 11.41 H new ATOM 0 HE1 MET A 21 -15.550 2.116 -17.776 1.00 64.32 H new ATOM 0 HE2 MET A 21 -16.823 2.694 -18.877 1.00 64.32 H new ATOM 0 HE3 MET A 21 -15.684 3.851 -18.147 1.00 64.32 H new ATOM 347 N LYS A 22 -21.324 5.286 -16.623 1.00 21.02 N ATOM 348 CA LYS A 22 -22.526 4.672 -17.176 1.00 5.43 C ATOM 349 C LYS A 22 -23.502 5.736 -17.668 1.00 32.31 C ATOM 350 O LYS A 22 -24.258 5.508 -18.611 1.00 75.00 O ATOM 351 CB LYS A 22 -23.203 3.790 -16.124 1.00 43.44 C ATOM 352 CG LYS A 22 -24.538 3.224 -16.574 1.00 71.24 C ATOM 353 CD LYS A 22 -25.700 4.041 -16.037 1.00 15.53 C ATOM 354 CE LYS A 22 -26.965 3.204 -15.922 1.00 10.11 C ATOM 355 NZ LYS A 22 -27.586 3.319 -14.573 1.00 50.43 N ATOM 0 H LYS A 22 -21.064 4.944 -15.698 1.00 21.02 H new ATOM 0 HA LYS A 22 -22.232 4.054 -18.024 1.00 5.43 H new ATOM 0 HB2 LYS A 22 -22.536 2.967 -15.869 1.00 43.44 H new ATOM 0 HB3 LYS A 22 -23.353 4.373 -15.215 1.00 43.44 H new ATOM 0 HG2 LYS A 22 -24.578 3.206 -17.663 1.00 71.24 H new ATOM 0 HG3 LYS A 22 -24.630 2.192 -16.234 1.00 71.24 H new ATOM 0 HD2 LYS A 22 -25.440 4.446 -15.059 1.00 15.53 H new ATOM 0 HD3 LYS A 22 -25.883 4.891 -16.695 1.00 15.53 H new ATOM 0 HE2 LYS A 22 -27.681 3.522 -16.680 1.00 10.11 H new ATOM 0 HE3 LYS A 22 -26.729 2.159 -16.125 1.00 10.11 H new ATOM 0 HZ1 LYS A 22 -28.445 2.734 -14.535 1.00 50.43 H new ATOM 0 HZ2 LYS A 22 -26.912 2.991 -13.852 1.00 50.43 H new ATOM 0 HZ3 LYS A 22 -27.835 4.312 -14.389 1.00 50.43 H new ATOM 369 N ASN A 23 -23.479 6.898 -17.023 1.00 61.15 N ATOM 370 CA ASN A 23 -24.362 7.997 -17.397 1.00 31.21 C ATOM 371 C ASN A 23 -23.951 8.593 -18.740 1.00 4.14 C ATOM 372 O ASN A 23 -24.757 8.680 -19.665 1.00 73.54 O ATOM 373 CB ASN A 23 -24.345 9.081 -16.318 1.00 13.31 C ATOM 374 CG ASN A 23 -25.394 10.151 -16.557 1.00 22.45 C ATOM 375 OD1 ASN A 23 -25.525 10.671 -17.665 1.00 23.05 O ATOM 376 ND2 ASN A 23 -26.147 10.484 -15.515 1.00 21.44 N ATOM 0 H ASN A 23 -22.859 7.103 -16.239 1.00 61.15 H new ATOM 0 HA ASN A 23 -25.374 7.602 -17.490 1.00 31.21 H new ATOM 0 HB2 ASN A 23 -24.513 8.623 -15.343 1.00 13.31 H new ATOM 0 HB3 ASN A 23 -23.359 9.544 -16.287 1.00 13.31 H new ATOM 0 HD21 ASN A 23 -26.869 11.197 -15.615 1.00 21.44 H new ATOM 0 HD22 ASN A 23 -26.003 10.026 -14.615 1.00 21.44 H new ATOM 383 N SER A 24 -22.690 9.003 -18.838 1.00 21.44 N ATOM 384 CA SER A 24 -22.171 9.594 -20.066 1.00 35.13 C ATOM 385 C SER A 24 -21.141 8.677 -20.717 1.00 4.00 C ATOM 386 O SER A 24 -20.683 8.933 -21.830 1.00 34.52 O ATOM 387 CB SER A 24 -21.545 10.959 -19.775 1.00 31.04 C ATOM 388 OG SER A 24 -22.474 12.005 -20.002 1.00 4.12 O ATOM 0 H SER A 24 -22.009 8.937 -18.082 1.00 21.44 H new ATOM 0 HA SER A 24 -23.003 9.724 -20.758 1.00 35.13 H new ATOM 0 HB2 SER A 24 -21.201 10.992 -18.741 1.00 31.04 H new ATOM 0 HB3 SER A 24 -20.669 11.103 -20.407 1.00 31.04 H new ATOM 0 HG SER A 24 -22.050 12.867 -19.807 1.00 4.12 H new TER 394 SER A 24