USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 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+ 139:sc= 0.045 (180deg=-1.09) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.0201 USER MOD Single : A 9 ASN : amide:sc=-0.000587 X(o=-0.00059,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 -84:sc= 0.101 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.62 K(o=-0.62,f=-2.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.347 0.031 -0.094 1.00 64.34 N ATOM 2 CA GLY A 1 2.131 0.074 -1.315 1.00 4.22 C ATOM 3 C GLY A 1 1.419 0.805 -2.436 1.00 22.03 C ATOM 4 O GLY A 1 0.196 0.944 -2.416 1.00 61.14 O ATOM 0 H1 GLY A 1 1.434 -0.909 0.342 1.00 64.34 H new ATOM 0 H2 GLY A 1 1.696 0.753 0.568 1.00 64.34 H new ATOM 0 H3 GLY A 1 0.348 0.219 -0.316 1.00 64.34 H new ATOM 0 HA2 GLY A 1 3.084 0.563 -1.114 1.00 4.22 H new ATOM 0 HA3 GLY A 1 2.356 -0.943 -1.634 1.00 4.22 H new ATOM 8 N ARG A 2 2.186 1.275 -3.414 1.00 74.25 N ATOM 9 CA ARG A 2 1.620 1.998 -4.547 1.00 65.02 C ATOM 10 C ARG A 2 0.573 1.152 -5.265 1.00 32.25 C ATOM 11 O ARG A 2 -0.302 1.679 -5.951 1.00 65.43 O ATOM 12 CB ARG A 2 2.725 2.399 -5.526 1.00 65.34 C ATOM 13 CG ARG A 2 3.437 1.214 -6.160 1.00 12.31 C ATOM 14 CD ARG A 2 4.813 1.000 -5.550 1.00 23.10 C ATOM 15 NE ARG A 2 5.663 2.180 -5.688 1.00 32.22 N ATOM 16 CZ ARG A 2 6.885 2.269 -5.175 1.00 50.42 C ATOM 17 NH1 ARG A 2 7.398 1.254 -4.495 1.00 21.32 N ATOM 18 NH2 ARG A 2 7.597 3.377 -5.343 1.00 73.43 N ATOM 0 H ARG A 2 3.200 1.168 -3.445 1.00 74.25 H new ATOM 0 HA ARG A 2 1.136 2.897 -4.166 1.00 65.02 H new ATOM 0 HB2 ARG A 2 2.294 3.017 -6.314 1.00 65.34 H new ATOM 0 HB3 ARG A 2 3.457 3.014 -5.003 1.00 65.34 H new ATOM 0 HG2 ARG A 2 2.836 0.314 -6.029 1.00 12.31 H new ATOM 0 HG3 ARG A 2 3.535 1.379 -7.233 1.00 12.31 H new ATOM 0 HD2 ARG A 2 4.707 0.751 -4.494 1.00 23.10 H new ATOM 0 HD3 ARG A 2 5.294 0.148 -6.031 1.00 23.10 H new ATOM 0 HE ARG A 2 5.298 2.979 -6.207 1.00 32.22 H new ATOM 0 HH11 ARG A 2 6.854 0.401 -4.364 1.00 21.32 H new ATOM 0 HH12 ARG A 2 8.337 1.326 -4.102 1.00 21.32 H new ATOM 0 HH21 ARG A 2 7.206 4.160 -5.866 1.00 73.43 H new ATOM 0 HH22 ARG A 2 8.535 3.445 -4.949 1.00 73.43 H new ATOM 32 N GLY A 3 0.668 -0.164 -5.100 1.00 64.31 N ATOM 33 CA GLY A 3 -0.276 -1.062 -5.738 1.00 74.12 C ATOM 34 C GLY A 3 -1.223 -1.708 -4.746 1.00 60.32 C ATOM 35 O GLY A 3 -2.361 -2.033 -5.085 1.00 71.01 O ATOM 0 H GLY A 3 1.382 -0.624 -4.536 1.00 64.31 H new ATOM 0 HA2 GLY A 3 -0.853 -0.510 -6.480 1.00 74.12 H new ATOM 0 HA3 GLY A 3 0.271 -1.839 -6.273 1.00 74.12 H new ATOM 39 N ARG A 4 -0.752 -1.897 -3.518 1.00 0.22 N ATOM 40 CA ARG A 4 -1.564 -2.511 -2.474 1.00 63.43 C ATOM 41 C ARG A 4 -2.670 -1.565 -2.018 1.00 2.43 C ATOM 42 O ARG A 4 -3.780 -1.996 -1.710 1.00 13.25 O ATOM 43 CB ARG A 4 -0.689 -2.903 -1.282 1.00 63.12 C ATOM 44 CG ARG A 4 0.450 -3.842 -1.645 1.00 71.41 C ATOM 45 CD ARG A 4 0.794 -4.772 -0.492 1.00 4.22 C ATOM 46 NE ARG A 4 1.742 -4.163 0.438 1.00 42.14 N ATOM 47 CZ ARG A 4 2.214 -4.779 1.515 1.00 33.55 C ATOM 48 NH1 ARG A 4 1.828 -6.016 1.798 1.00 72.10 N ATOM 49 NH2 ARG A 4 3.074 -4.159 2.313 1.00 33.12 N ATOM 0 H ARG A 4 0.188 -1.634 -3.221 1.00 0.22 H new ATOM 0 HA ARG A 4 -2.025 -3.408 -2.888 1.00 63.43 H new ATOM 0 HB2 ARG A 4 -0.275 -2.000 -0.833 1.00 63.12 H new ATOM 0 HB3 ARG A 4 -1.313 -3.378 -0.525 1.00 63.12 H new ATOM 0 HG2 ARG A 4 0.173 -4.431 -2.519 1.00 71.41 H new ATOM 0 HG3 ARG A 4 1.330 -3.260 -1.919 1.00 71.41 H new ATOM 0 HD2 ARG A 4 -0.118 -5.039 0.043 1.00 4.22 H new ATOM 0 HD3 ARG A 4 1.216 -5.697 -0.886 1.00 4.22 H new ATOM 0 HE ARG A 4 2.059 -3.212 0.249 1.00 42.14 H new ATOM 0 HH11 ARG A 4 1.167 -6.496 1.187 1.00 72.10 H new ATOM 0 HH12 ARG A 4 2.192 -6.487 2.626 1.00 72.10 H new ATOM 0 HH21 ARG A 4 3.373 -3.208 2.099 1.00 33.12 H new ATOM 0 HH22 ARG A 4 3.436 -4.634 3.140 1.00 33.12 H new ATOM 63 N GLU A 5 -2.357 -0.273 -1.977 1.00 20.23 N ATOM 64 CA GLU A 5 -3.325 0.734 -1.556 1.00 65.52 C ATOM 65 C GLU A 5 -4.137 1.238 -2.746 1.00 23.33 C ATOM 66 O GLU A 5 -5.082 2.009 -2.584 1.00 13.44 O ATOM 67 CB GLU A 5 -2.612 1.905 -0.877 1.00 52.45 C ATOM 68 CG GLU A 5 -3.529 2.759 -0.018 1.00 1.25 C ATOM 69 CD GLU A 5 -2.770 3.584 1.003 1.00 3.32 C ATOM 70 OE1 GLU A 5 -1.526 3.646 0.909 1.00 62.04 O ATOM 71 OE2 GLU A 5 -3.419 4.168 1.896 1.00 25.13 O ATOM 0 H GLU A 5 -1.442 0.100 -2.230 1.00 20.23 H new ATOM 0 HA GLU A 5 -4.007 0.271 -0.843 1.00 65.52 H new ATOM 0 HB2 GLU A 5 -1.804 1.517 -0.257 1.00 52.45 H new ATOM 0 HB3 GLU A 5 -2.154 2.533 -1.641 1.00 52.45 H new ATOM 0 HG2 GLU A 5 -4.107 3.424 -0.660 1.00 1.25 H new ATOM 0 HG3 GLU A 5 -4.241 2.115 0.498 1.00 1.25 H new ATOM 78 N PHE A 6 -3.760 0.796 -3.941 1.00 53.43 N ATOM 79 CA PHE A 6 -4.452 1.203 -5.159 1.00 2.41 C ATOM 80 C PHE A 6 -5.525 0.188 -5.540 1.00 62.24 C ATOM 81 O PHE A 6 -6.618 0.556 -5.970 1.00 21.45 O ATOM 82 CB PHE A 6 -3.454 1.364 -6.308 1.00 12.11 C ATOM 83 CG PHE A 6 -3.266 2.789 -6.744 1.00 11.24 C ATOM 84 CD1 PHE A 6 -2.481 3.657 -6.001 1.00 75.21 C ATOM 85 CD2 PHE A 6 -3.875 3.261 -7.895 1.00 44.35 C ATOM 86 CE1 PHE A 6 -2.306 4.969 -6.399 1.00 71.34 C ATOM 87 CE2 PHE A 6 -3.702 4.572 -8.299 1.00 34.10 C ATOM 88 CZ PHE A 6 -2.918 5.427 -7.549 1.00 73.04 C ATOM 0 H PHE A 6 -2.980 0.157 -4.092 1.00 53.43 H new ATOM 0 HA PHE A 6 -4.935 2.162 -4.970 1.00 2.41 H new ATOM 0 HB2 PHE A 6 -2.491 0.956 -6.002 1.00 12.11 H new ATOM 0 HB3 PHE A 6 -3.794 0.774 -7.159 1.00 12.11 H new ATOM 0 HD1 PHE A 6 -2.000 3.304 -5.101 1.00 75.21 H new ATOM 0 HD2 PHE A 6 -4.492 2.598 -8.483 1.00 44.35 H new ATOM 0 HE1 PHE A 6 -1.692 5.635 -5.811 1.00 71.34 H new ATOM 0 HE2 PHE A 6 -4.179 4.927 -9.200 1.00 34.10 H new ATOM 0 HZ PHE A 6 -2.784 6.452 -7.862 1.00 73.04 H new ATOM 98 N MET A 7 -5.203 -1.092 -5.381 1.00 51.11 N ATOM 99 CA MET A 7 -6.139 -2.161 -5.708 1.00 72.21 C ATOM 100 C MET A 7 -7.438 -2.006 -4.923 1.00 42.21 C ATOM 101 O MET A 7 -8.529 -2.109 -5.484 1.00 0.45 O ATOM 102 CB MET A 7 -5.512 -3.525 -5.414 1.00 22.12 C ATOM 103 CG MET A 7 -4.979 -3.656 -3.996 1.00 41.41 C ATOM 104 SD MET A 7 -4.012 -5.158 -3.753 1.00 42.12 S ATOM 105 CE MET A 7 -5.094 -6.086 -2.669 1.00 10.54 C ATOM 0 H MET A 7 -4.302 -1.414 -5.028 1.00 51.11 H new ATOM 0 HA MET A 7 -6.368 -2.096 -6.772 1.00 72.21 H new ATOM 0 HB2 MET A 7 -6.256 -4.303 -5.587 1.00 22.12 H new ATOM 0 HB3 MET A 7 -4.698 -3.701 -6.117 1.00 22.12 H new ATOM 0 HG2 MET A 7 -4.361 -2.789 -3.763 1.00 41.41 H new ATOM 0 HG3 MET A 7 -5.814 -3.649 -3.296 1.00 41.41 H new ATOM 0 HE1 MET A 7 -4.633 -7.044 -2.428 1.00 10.54 H new ATOM 0 HE2 MET A 7 -5.261 -5.522 -1.751 1.00 10.54 H new ATOM 0 HE3 MET A 7 -6.048 -6.258 -3.167 1.00 10.54 H new ATOM 115 N SER A 8 -7.312 -1.758 -3.623 1.00 54.02 N ATOM 116 CA SER A 8 -8.477 -1.593 -2.761 1.00 5.42 C ATOM 117 C SER A 8 -9.230 -0.311 -3.105 1.00 22.33 C ATOM 118 O SER A 8 -10.443 -0.327 -3.307 1.00 71.00 O ATOM 119 CB SER A 8 -8.050 -1.568 -1.292 1.00 21.22 C ATOM 120 OG SER A 8 -9.176 -1.500 -0.435 1.00 13.23 O ATOM 0 H SER A 8 -6.416 -1.667 -3.144 1.00 54.02 H new ATOM 0 HA SER A 8 -9.143 -2.440 -2.925 1.00 5.42 H new ATOM 0 HB2 SER A 8 -7.469 -2.461 -1.064 1.00 21.22 H new ATOM 0 HB3 SER A 8 -7.401 -0.711 -1.113 1.00 21.22 H new ATOM 0 HG SER A 8 -9.545 -0.592 -0.451 1.00 13.23 H new ATOM 126 N ASN A 9 -8.500 0.798 -3.169 1.00 20.31 N ATOM 127 CA ASN A 9 -9.098 2.089 -3.488 1.00 31.04 C ATOM 128 C ASN A 9 -9.806 2.042 -4.838 1.00 73.12 C ATOM 129 O ASN A 9 -10.859 2.655 -5.021 1.00 43.25 O ATOM 130 CB ASN A 9 -8.027 3.182 -3.498 1.00 73.25 C ATOM 131 CG ASN A 9 -8.599 4.549 -3.821 1.00 73.45 C ATOM 132 OD1 ASN A 9 -9.539 5.010 -3.173 1.00 62.31 O ATOM 133 ND2 ASN A 9 -8.034 5.204 -4.829 1.00 24.53 N ATOM 0 H ASN A 9 -7.494 0.828 -3.004 1.00 20.31 H new ATOM 0 HA ASN A 9 -9.836 2.320 -2.719 1.00 31.04 H new ATOM 0 HB2 ASN A 9 -7.538 3.217 -2.524 1.00 73.25 H new ATOM 0 HB3 ASN A 9 -7.261 2.929 -4.231 1.00 73.25 H new ATOM 0 HD21 ASN A 9 -8.377 6.127 -5.093 1.00 24.53 H new ATOM 0 HD22 ASN A 9 -7.257 4.784 -5.339 1.00 24.53 H new ATOM 140 N LEU A 10 -9.223 1.310 -5.781 1.00 23.14 N ATOM 141 CA LEU A 10 -9.798 1.181 -7.115 1.00 43.42 C ATOM 142 C LEU A 10 -11.277 0.817 -7.038 1.00 41.21 C ATOM 143 O LEU A 10 -12.140 1.586 -7.463 1.00 22.12 O ATOM 144 CB LEU A 10 -9.041 0.122 -7.918 1.00 70.21 C ATOM 145 CG LEU A 10 -9.342 0.073 -9.416 1.00 75.24 C ATOM 146 CD1 LEU A 10 -8.352 0.930 -10.188 1.00 42.35 C ATOM 147 CD2 LEU A 10 -9.313 -1.363 -9.920 1.00 34.04 C ATOM 0 H LEU A 10 -8.352 0.797 -5.646 1.00 23.14 H new ATOM 0 HA LEU A 10 -9.706 2.144 -7.618 1.00 43.42 H new ATOM 0 HB2 LEU A 10 -7.972 0.292 -7.788 1.00 70.21 H new ATOM 0 HB3 LEU A 10 -9.263 -0.856 -7.491 1.00 70.21 H new ATOM 0 HG LEU A 10 -10.342 0.474 -9.579 1.00 75.24 H new ATOM 0 HD11 LEU A 10 -8.582 0.883 -11.252 1.00 42.35 H new ATOM 0 HD12 LEU A 10 -8.422 1.963 -9.847 1.00 42.35 H new ATOM 0 HD13 LEU A 10 -7.341 0.560 -10.019 1.00 42.35 H new ATOM 0 HD21 LEU A 10 -9.529 -1.378 -10.988 1.00 34.04 H new ATOM 0 HD22 LEU A 10 -8.326 -1.791 -9.744 1.00 34.04 H new ATOM 0 HD23 LEU A 10 -10.063 -1.950 -9.390 1.00 34.04 H new ATOM 159 N LYS A 11 -11.563 -0.359 -6.491 1.00 74.44 N ATOM 160 CA LYS A 11 -12.938 -0.825 -6.354 1.00 72.54 C ATOM 161 C LYS A 11 -13.777 0.178 -5.569 1.00 72.25 C ATOM 162 O LYS A 11 -14.967 0.346 -5.834 1.00 50.21 O ATOM 163 CB LYS A 11 -12.970 -2.188 -5.658 1.00 44.11 C ATOM 164 CG LYS A 11 -14.167 -3.040 -6.043 1.00 25.12 C ATOM 165 CD LYS A 11 -14.309 -4.246 -5.130 1.00 21.24 C ATOM 166 CE LYS A 11 -14.698 -5.493 -5.909 1.00 42.13 C ATOM 167 NZ LYS A 11 -16.056 -5.372 -6.507 1.00 51.24 N ATOM 0 H LYS A 11 -10.861 -1.007 -6.135 1.00 74.44 H new ATOM 0 HA LYS A 11 -13.362 -0.924 -7.353 1.00 72.54 H new ATOM 0 HB2 LYS A 11 -12.056 -2.731 -5.899 1.00 44.11 H new ATOM 0 HB3 LYS A 11 -12.975 -2.035 -4.579 1.00 44.11 H new ATOM 0 HG2 LYS A 11 -15.074 -2.438 -5.995 1.00 25.12 H new ATOM 0 HG3 LYS A 11 -14.060 -3.374 -7.075 1.00 25.12 H new ATOM 0 HD2 LYS A 11 -13.368 -4.421 -4.608 1.00 21.24 H new ATOM 0 HD3 LYS A 11 -15.063 -4.041 -4.370 1.00 21.24 H new ATOM 0 HE2 LYS A 11 -13.968 -5.670 -6.699 1.00 42.13 H new ATOM 0 HE3 LYS A 11 -14.668 -6.359 -5.247 1.00 42.13 H new ATOM 0 HZ1 LYS A 11 -16.284 -6.242 -7.029 1.00 51.24 H new ATOM 0 HZ2 LYS A 11 -16.756 -5.228 -5.752 1.00 51.24 H new ATOM 0 HZ3 LYS A 11 -16.078 -4.561 -7.158 1.00 51.24 H new ATOM 181 N GLU A 12 -13.148 0.842 -4.605 1.00 34.13 N ATOM 182 CA GLU A 12 -13.838 1.829 -3.783 1.00 35.14 C ATOM 183 C GLU A 12 -14.279 3.024 -4.623 1.00 15.13 C ATOM 184 O GLU A 12 -15.284 3.670 -4.325 1.00 53.21 O ATOM 185 CB GLU A 12 -12.932 2.299 -2.643 1.00 14.32 C ATOM 186 CG GLU A 12 -12.683 1.237 -1.586 1.00 22.23 C ATOM 187 CD GLU A 12 -11.774 1.723 -0.473 1.00 73.12 C ATOM 188 OE1 GLU A 12 -11.634 2.954 -0.318 1.00 50.31 O ATOM 189 OE2 GLU A 12 -11.204 0.873 0.242 1.00 62.02 O ATOM 0 H GLU A 12 -12.163 0.715 -4.374 1.00 34.13 H new ATOM 0 HA GLU A 12 -14.725 1.357 -3.361 1.00 35.14 H new ATOM 0 HB2 GLU A 12 -11.976 2.618 -3.058 1.00 14.32 H new ATOM 0 HB3 GLU A 12 -13.381 3.172 -2.170 1.00 14.32 H new ATOM 0 HG2 GLU A 12 -13.636 0.923 -1.160 1.00 22.23 H new ATOM 0 HG3 GLU A 12 -12.239 0.359 -2.056 1.00 22.23 H new ATOM 196 N LYS A 13 -13.520 3.313 -5.674 1.00 71.01 N ATOM 197 CA LYS A 13 -13.831 4.429 -6.559 1.00 43.22 C ATOM 198 C LYS A 13 -14.745 3.984 -7.696 1.00 52.10 C ATOM 199 O LYS A 13 -15.660 4.709 -8.091 1.00 21.44 O ATOM 200 CB LYS A 13 -12.543 5.027 -7.131 1.00 12.33 C ATOM 201 CG LYS A 13 -12.562 6.544 -7.214 1.00 61.25 C ATOM 202 CD LYS A 13 -12.286 7.180 -5.863 1.00 0.44 C ATOM 203 CE LYS A 13 -12.591 8.670 -5.876 1.00 13.45 C ATOM 204 NZ LYS A 13 -12.356 9.296 -4.545 1.00 0.31 N ATOM 0 H LYS A 13 -12.684 2.789 -5.934 1.00 71.01 H new ATOM 0 HA LYS A 13 -14.350 5.189 -5.975 1.00 43.22 H new ATOM 0 HB2 LYS A 13 -11.702 4.716 -6.512 1.00 12.33 H new ATOM 0 HB3 LYS A 13 -12.374 4.619 -8.127 1.00 12.33 H new ATOM 0 HG2 LYS A 13 -11.816 6.879 -7.934 1.00 61.25 H new ATOM 0 HG3 LYS A 13 -13.532 6.877 -7.582 1.00 61.25 H new ATOM 0 HD2 LYS A 13 -12.890 6.691 -5.099 1.00 0.44 H new ATOM 0 HD3 LYS A 13 -11.242 7.024 -5.592 1.00 0.44 H new ATOM 0 HE2 LYS A 13 -11.968 9.162 -6.624 1.00 13.45 H new ATOM 0 HE3 LYS A 13 -13.628 8.826 -6.173 1.00 13.45 H new ATOM 0 HZ1 LYS A 13 -12.575 10.311 -4.595 1.00 0.31 H new ATOM 0 HZ2 LYS A 13 -12.968 8.844 -3.836 1.00 0.31 H new ATOM 0 HZ3 LYS A 13 -11.360 9.170 -4.273 1.00 0.31 H new ATOM 218 N LEU A 14 -14.494 2.789 -8.218 1.00 23.42 N ATOM 219 CA LEU A 14 -15.296 2.246 -9.309 1.00 22.12 C ATOM 220 C LEU A 14 -16.781 2.285 -8.964 1.00 72.03 C ATOM 221 O LEU A 14 -17.626 2.482 -9.837 1.00 52.34 O ATOM 222 CB LEU A 14 -14.869 0.809 -9.616 1.00 15.33 C ATOM 223 CG LEU A 14 -13.449 0.631 -10.152 1.00 63.12 C ATOM 224 CD1 LEU A 14 -12.959 -0.788 -9.906 1.00 14.20 C ATOM 225 CD2 LEU A 14 -13.393 0.966 -11.635 1.00 43.45 C ATOM 0 H LEU A 14 -13.741 2.177 -7.903 1.00 23.42 H new ATOM 0 HA LEU A 14 -15.131 2.864 -10.192 1.00 22.12 H new ATOM 0 HB2 LEU A 14 -14.968 0.219 -8.705 1.00 15.33 H new ATOM 0 HB3 LEU A 14 -15.565 0.392 -10.343 1.00 15.33 H new ATOM 0 HG LEU A 14 -12.792 1.318 -9.619 1.00 63.12 H new ATOM 0 HD11 LEU A 14 -11.946 -0.896 -10.294 1.00 14.20 H new ATOM 0 HD12 LEU A 14 -12.961 -0.993 -8.835 1.00 14.20 H new ATOM 0 HD13 LEU A 14 -13.618 -1.493 -10.412 1.00 14.20 H new ATOM 0 HD21 LEU A 14 -12.374 0.834 -12.000 1.00 43.45 H new ATOM 0 HD22 LEU A 14 -14.064 0.304 -12.183 1.00 43.45 H new ATOM 0 HD23 LEU A 14 -13.701 2.001 -11.786 1.00 43.45 H new ATOM 237 N SER A 15 -17.092 2.098 -7.686 1.00 30.44 N ATOM 238 CA SER A 15 -18.476 2.110 -7.226 1.00 23.15 C ATOM 239 C SER A 15 -19.121 3.469 -7.480 1.00 22.12 C ATOM 240 O SER A 15 -20.337 3.573 -7.632 1.00 32.43 O ATOM 241 CB SER A 15 -18.543 1.772 -5.735 1.00 22.20 C ATOM 242 OG SER A 15 -18.335 2.926 -4.940 1.00 41.42 O ATOM 0 H SER A 15 -16.404 1.936 -6.950 1.00 30.44 H new ATOM 0 HA SER A 15 -19.026 1.355 -7.788 1.00 23.15 H new ATOM 0 HB2 SER A 15 -19.514 1.336 -5.501 1.00 22.20 H new ATOM 0 HB3 SER A 15 -17.790 1.021 -5.495 1.00 22.20 H new ATOM 0 HG SER A 15 -17.373 3.083 -4.836 1.00 41.42 H new ATOM 248 N GLY A 16 -18.295 4.510 -7.525 1.00 2.02 N ATOM 249 CA GLY A 16 -18.802 5.849 -7.761 1.00 4.34 C ATOM 250 C GLY A 16 -18.573 6.313 -9.185 1.00 43.33 C ATOM 251 O GLY A 16 -19.413 7.001 -9.765 1.00 13.34 O ATOM 0 H GLY A 16 -17.284 4.450 -7.402 1.00 2.02 H new ATOM 0 HA2 GLY A 16 -19.869 5.874 -7.541 1.00 4.34 H new ATOM 0 HA3 GLY A 16 -18.319 6.543 -7.074 1.00 4.34 H new ATOM 255 N VAL A 17 -17.430 5.938 -9.752 1.00 74.21 N ATOM 256 CA VAL A 17 -17.093 6.320 -11.118 1.00 3.41 C ATOM 257 C VAL A 17 -18.206 5.939 -12.087 1.00 15.33 C ATOM 258 O VAL A 17 -18.368 6.558 -13.139 1.00 14.13 O ATOM 259 CB VAL A 17 -15.779 5.660 -11.577 1.00 73.23 C ATOM 260 CG1 VAL A 17 -16.047 4.271 -12.138 1.00 13.25 C ATOM 261 CG2 VAL A 17 -15.076 6.532 -12.606 1.00 51.21 C ATOM 0 H VAL A 17 -16.722 5.370 -9.286 1.00 74.21 H new ATOM 0 HA VAL A 17 -16.968 7.403 -11.122 1.00 3.41 H new ATOM 0 HB VAL A 17 -15.123 5.557 -10.713 1.00 73.23 H new ATOM 0 HG11 VAL A 17 -15.107 3.820 -12.457 1.00 13.25 H new ATOM 0 HG12 VAL A 17 -16.505 3.650 -11.368 1.00 13.25 H new ATOM 0 HG13 VAL A 17 -16.721 4.347 -12.991 1.00 13.25 H new ATOM 0 HG21 VAL A 17 -14.150 6.050 -12.919 1.00 51.21 H new ATOM 0 HG22 VAL A 17 -15.725 6.668 -13.471 1.00 51.21 H new ATOM 0 HG23 VAL A 17 -14.849 7.503 -12.166 1.00 51.21 H new ATOM 271 N LYS A 18 -18.973 4.916 -11.725 1.00 14.41 N ATOM 272 CA LYS A 18 -20.075 4.452 -12.560 1.00 44.23 C ATOM 273 C LYS A 18 -21.178 5.503 -12.640 1.00 22.45 C ATOM 274 O LYS A 18 -21.860 5.623 -13.657 1.00 21.05 O ATOM 275 CB LYS A 18 -20.642 3.142 -12.010 1.00 70.20 C ATOM 276 CG LYS A 18 -21.925 2.700 -12.693 1.00 11.44 C ATOM 277 CD LYS A 18 -22.376 1.334 -12.203 1.00 1.52 C ATOM 278 CE LYS A 18 -23.646 0.882 -12.906 1.00 33.40 C ATOM 279 NZ LYS A 18 -24.838 0.982 -12.018 1.00 43.23 N ATOM 0 H LYS A 18 -18.852 4.392 -10.858 1.00 14.41 H new ATOM 0 HA LYS A 18 -19.689 4.280 -13.565 1.00 44.23 H new ATOM 0 HB2 LYS A 18 -19.893 2.357 -12.119 1.00 70.20 H new ATOM 0 HB3 LYS A 18 -20.830 3.257 -10.942 1.00 70.20 H new ATOM 0 HG2 LYS A 18 -22.710 3.433 -12.504 1.00 11.44 H new ATOM 0 HG3 LYS A 18 -21.772 2.668 -13.772 1.00 11.44 H new ATOM 0 HD2 LYS A 18 -21.584 0.605 -12.375 1.00 1.52 H new ATOM 0 HD3 LYS A 18 -22.547 1.370 -11.127 1.00 1.52 H new ATOM 0 HE2 LYS A 18 -23.804 1.491 -13.796 1.00 33.40 H new ATOM 0 HE3 LYS A 18 -23.528 -0.149 -13.241 1.00 33.40 H new ATOM 0 HZ1 LYS A 18 -25.683 0.665 -12.534 1.00 43.23 H new ATOM 0 HZ2 LYS A 18 -24.698 0.382 -11.180 1.00 43.23 H new ATOM 0 HZ3 LYS A 18 -24.966 1.970 -11.718 1.00 43.23 H new ATOM 293 N GLU A 19 -21.346 6.261 -11.560 1.00 65.25 N ATOM 294 CA GLU A 19 -22.366 7.301 -11.510 1.00 1.21 C ATOM 295 C GLU A 19 -22.247 8.239 -12.708 1.00 60.42 C ATOM 296 O GLU A 19 -23.250 8.655 -13.288 1.00 33.41 O ATOM 297 CB GLU A 19 -22.248 8.100 -10.210 1.00 64.21 C ATOM 298 CG GLU A 19 -23.057 9.386 -10.210 1.00 44.02 C ATOM 299 CD GLU A 19 -24.542 9.141 -10.388 1.00 73.31 C ATOM 300 OE1 GLU A 19 -25.019 8.062 -9.979 1.00 73.41 O ATOM 301 OE2 GLU A 19 -25.228 10.029 -10.937 1.00 31.24 O ATOM 0 H GLU A 19 -20.789 6.174 -10.710 1.00 65.25 H new ATOM 0 HA GLU A 19 -23.342 6.818 -11.544 1.00 1.21 H new ATOM 0 HB2 GLU A 19 -22.575 7.475 -9.379 1.00 64.21 H new ATOM 0 HB3 GLU A 19 -21.199 8.340 -10.035 1.00 64.21 H new ATOM 0 HG2 GLU A 19 -22.890 9.916 -9.272 1.00 44.02 H new ATOM 0 HG3 GLU A 19 -22.701 10.035 -11.010 1.00 44.02 H new ATOM 308 N LYS A 20 -21.013 8.568 -13.074 1.00 62.21 N ATOM 309 CA LYS A 20 -20.760 9.455 -14.203 1.00 41.11 C ATOM 310 C LYS A 20 -20.433 8.656 -15.461 1.00 33.03 C ATOM 311 O LYS A 20 -20.887 8.990 -16.555 1.00 2.33 O ATOM 312 CB LYS A 20 -19.609 10.410 -13.880 1.00 2.33 C ATOM 313 CG LYS A 20 -19.106 11.187 -15.084 1.00 54.23 C ATOM 314 CD LYS A 20 -19.039 12.678 -14.798 1.00 20.12 C ATOM 315 CE LYS A 20 -19.359 13.499 -16.038 1.00 34.25 C ATOM 316 NZ LYS A 20 -18.523 14.728 -16.120 1.00 51.21 N ATOM 0 H LYS A 20 -20.172 8.233 -12.605 1.00 62.21 H new ATOM 0 HA LYS A 20 -21.665 10.034 -14.387 1.00 41.11 H new ATOM 0 HB2 LYS A 20 -19.936 11.114 -13.115 1.00 2.33 H new ATOM 0 HB3 LYS A 20 -18.783 9.839 -13.456 1.00 2.33 H new ATOM 0 HG2 LYS A 20 -18.117 10.825 -15.364 1.00 54.23 H new ATOM 0 HG3 LYS A 20 -19.764 11.008 -15.934 1.00 54.23 H new ATOM 0 HD2 LYS A 20 -19.741 12.929 -14.003 1.00 20.12 H new ATOM 0 HD3 LYS A 20 -18.043 12.936 -14.437 1.00 20.12 H new ATOM 0 HE2 LYS A 20 -19.198 12.890 -16.928 1.00 34.25 H new ATOM 0 HE3 LYS A 20 -20.413 13.777 -16.028 1.00 34.25 H new ATOM 0 HZ1 LYS A 20 -18.771 15.260 -16.978 1.00 51.21 H new ATOM 0 HZ2 LYS A 20 -18.695 15.321 -15.283 1.00 51.21 H new ATOM 0 HZ3 LYS A 20 -17.518 14.463 -16.156 1.00 51.21 H new ATOM 330 N MET A 21 -19.645 7.598 -15.296 1.00 54.53 N ATOM 331 CA MET A 21 -19.261 6.751 -16.419 1.00 30.52 C ATOM 332 C MET A 21 -20.492 6.168 -17.106 1.00 63.23 C ATOM 333 O MET A 21 -20.821 6.540 -18.233 1.00 22.41 O ATOM 334 CB MET A 21 -18.346 5.621 -15.942 1.00 61.13 C ATOM 335 CG MET A 21 -18.208 4.487 -16.945 1.00 31.42 C ATOM 336 SD MET A 21 -17.182 3.137 -16.330 1.00 43.55 S ATOM 337 CE MET A 21 -18.075 1.719 -16.961 1.00 63.40 C ATOM 0 H MET A 21 -19.261 7.307 -14.397 1.00 54.53 H new ATOM 0 HA MET A 21 -18.722 7.367 -17.139 1.00 30.52 H new ATOM 0 HB2 MET A 21 -17.358 6.030 -15.730 1.00 61.13 H new ATOM 0 HB3 MET A 21 -18.734 5.221 -15.005 1.00 61.13 H new ATOM 0 HG2 MET A 21 -19.198 4.103 -17.192 1.00 31.42 H new ATOM 0 HG3 MET A 21 -17.777 4.874 -17.868 1.00 31.42 H new ATOM 0 HE1 MET A 21 -17.563 0.804 -16.663 1.00 63.40 H new ATOM 0 HE2 MET A 21 -19.087 1.717 -16.556 1.00 63.40 H new ATOM 0 HE3 MET A 21 -18.120 1.772 -18.049 1.00 63.40 H new ATOM 347 N LYS A 22 -21.169 5.252 -16.421 1.00 44.25 N ATOM 348 CA LYS A 22 -22.364 4.618 -16.965 1.00 42.20 C ATOM 349 C LYS A 22 -23.347 5.664 -17.482 1.00 30.52 C ATOM 350 O LYS A 22 -24.099 5.410 -18.421 1.00 55.25 O ATOM 351 CB LYS A 22 -23.037 3.753 -15.898 1.00 33.24 C ATOM 352 CG LYS A 22 -24.365 3.163 -16.341 1.00 64.35 C ATOM 353 CD LYS A 22 -24.193 2.240 -17.536 1.00 61.05 C ATOM 354 CE LYS A 22 -24.700 0.838 -17.236 1.00 31.04 C ATOM 355 NZ LYS A 22 -26.184 0.754 -17.327 1.00 71.52 N ATOM 0 H LYS A 22 -20.910 4.932 -15.488 1.00 44.25 H new ATOM 0 HA LYS A 22 -22.062 3.985 -17.800 1.00 42.20 H new ATOM 0 HB2 LYS A 22 -22.363 2.942 -15.622 1.00 33.24 H new ATOM 0 HB3 LYS A 22 -23.197 4.354 -15.003 1.00 33.24 H new ATOM 0 HG2 LYS A 22 -24.813 2.611 -15.515 1.00 64.35 H new ATOM 0 HG3 LYS A 22 -25.054 3.967 -16.597 1.00 64.35 H new ATOM 0 HD2 LYS A 22 -24.731 2.647 -18.392 1.00 61.05 H new ATOM 0 HD3 LYS A 22 -23.140 2.195 -17.814 1.00 61.05 H new ATOM 0 HE2 LYS A 22 -24.253 0.132 -17.936 1.00 31.04 H new ATOM 0 HE3 LYS A 22 -24.380 0.542 -16.237 1.00 31.04 H new ATOM 0 HZ1 LYS A 22 -26.490 -0.217 -17.116 1.00 71.52 H new ATOM 0 HZ2 LYS A 22 -26.611 1.409 -16.641 1.00 71.52 H new ATOM 0 HZ3 LYS A 22 -26.488 1.012 -18.288 1.00 71.52 H new ATOM 369 N ASN A 23 -23.334 6.839 -16.862 1.00 43.32 N ATOM 370 CA ASN A 23 -24.224 7.923 -17.261 1.00 0.42 C ATOM 371 C ASN A 23 -23.814 8.494 -18.615 1.00 41.01 C ATOM 372 O ASN A 23 -24.619 8.555 -19.544 1.00 52.01 O ATOM 373 CB ASN A 23 -24.217 9.031 -16.205 1.00 75.12 C ATOM 374 CG ASN A 23 -25.273 10.088 -16.469 1.00 63.52 C ATOM 375 OD1 ASN A 23 -25.373 10.618 -17.576 1.00 22.13 O ATOM 376 ND2 ASN A 23 -26.066 10.398 -15.451 1.00 12.42 N ATOM 0 H ASN A 23 -22.717 7.065 -16.082 1.00 43.32 H new ATOM 0 HA ASN A 23 -25.232 7.518 -17.348 1.00 0.42 H new ATOM 0 HB2 ASN A 23 -24.384 8.593 -15.221 1.00 75.12 H new ATOM 0 HB3 ASN A 23 -23.234 9.501 -16.182 1.00 75.12 H new ATOM 0 HD21 ASN A 23 -26.795 11.102 -15.568 1.00 12.42 H new ATOM 0 HD22 ASN A 23 -25.946 9.933 -14.551 1.00 12.42 H new ATOM 383 N SER A 24 -22.556 8.910 -18.719 1.00 41.24 N ATOM 384 CA SER A 24 -22.039 9.479 -19.959 1.00 31.23 C ATOM 385 C SER A 24 -21.493 8.385 -20.872 1.00 4.43 C ATOM 386 O SER A 24 -20.913 8.670 -21.919 1.00 34.43 O ATOM 387 CB SER A 24 -20.943 10.502 -19.657 1.00 3.21 C ATOM 388 OG SER A 24 -20.987 11.583 -20.573 1.00 34.33 O ATOM 0 H SER A 24 -21.876 8.864 -17.960 1.00 41.24 H new ATOM 0 HA SER A 24 -22.861 9.979 -20.472 1.00 31.23 H new ATOM 0 HB2 SER A 24 -21.062 10.878 -18.641 1.00 3.21 H new ATOM 0 HB3 SER A 24 -19.967 10.019 -19.706 1.00 3.21 H new ATOM 0 HG SER A 24 -20.277 12.224 -20.357 1.00 34.33 H new TER 394 SER A 24