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+ -112:sc= -0.187 (180deg=-2.63!) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.385 USER MOD Single : A 9 ASN : amide:sc=-0.00169 X(o=-0.0017,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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.683 K(o=-0.68,f=-3.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.557 -0.180 0.209 1.00 12.32 N ATOM 2 CA GLY A 1 2.321 -0.071 -1.020 1.00 22.24 C ATOM 3 C GLY A 1 1.601 0.736 -2.081 1.00 74.33 C ATOM 4 O GLY A 1 0.386 0.925 -2.009 1.00 3.22 O ATOM 0 H1 GLY A 1 2.035 0.352 0.964 1.00 12.32 H new ATOM 0 H2 GLY A 1 0.604 0.209 0.061 1.00 12.32 H new ATOM 0 H3 GLY A 1 1.483 -1.180 0.484 1.00 12.32 H new ATOM 0 HA2 GLY A 1 3.284 0.393 -0.806 1.00 22.24 H new ATOM 0 HA3 GLY A 1 2.528 -1.069 -1.405 1.00 22.24 H new ATOM 8 N ARG A 2 2.350 1.214 -3.069 1.00 70.44 N ATOM 9 CA ARG A 2 1.775 2.007 -4.149 1.00 4.20 C ATOM 10 C ARG A 2 0.673 1.233 -4.865 1.00 55.12 C ATOM 11 O ARG A 2 -0.199 1.822 -5.503 1.00 73.31 O ATOM 12 CB ARG A 2 2.862 2.410 -5.148 1.00 15.40 C ATOM 13 CG ARG A 2 3.507 1.230 -5.855 1.00 70.03 C ATOM 14 CD ARG A 2 4.852 0.879 -5.239 1.00 32.54 C ATOM 15 NE ARG A 2 5.964 1.479 -5.971 1.00 75.33 N ATOM 16 CZ ARG A 2 7.171 1.666 -5.451 1.00 22.44 C ATOM 17 NH1 ARG A 2 7.422 1.301 -4.201 1.00 33.42 N ATOM 18 NH2 ARG A 2 8.132 2.218 -6.181 1.00 15.33 N ATOM 0 H ARG A 2 3.356 1.066 -3.144 1.00 70.44 H new ATOM 0 HA ARG A 2 1.339 2.906 -3.714 1.00 4.20 H new ATOM 0 HB2 ARG A 2 2.429 3.077 -5.894 1.00 15.40 H new ATOM 0 HB3 ARG A 2 3.633 2.975 -4.624 1.00 15.40 H new ATOM 0 HG2 ARG A 2 2.845 0.366 -5.802 1.00 70.03 H new ATOM 0 HG3 ARG A 2 3.640 1.465 -6.911 1.00 70.03 H new ATOM 0 HD2 ARG A 2 4.875 1.218 -4.203 1.00 32.54 H new ATOM 0 HD3 ARG A 2 4.971 -0.204 -5.223 1.00 32.54 H new ATOM 0 HE ARG A 2 5.804 1.771 -6.935 1.00 75.33 H new ATOM 0 HH11 ARG A 2 6.687 0.875 -3.637 1.00 33.42 H new ATOM 0 HH12 ARG A 2 8.350 1.446 -3.804 1.00 33.42 H new ATOM 0 HH21 ARG A 2 7.944 2.499 -7.143 1.00 15.33 H new ATOM 0 HH22 ARG A 2 9.059 2.361 -5.780 1.00 15.33 H new ATOM 32 N GLY A 3 0.718 -0.091 -4.755 1.00 25.20 N ATOM 33 CA GLY A 3 -0.281 -0.924 -5.397 1.00 73.14 C ATOM 34 C GLY A 3 -1.243 -1.546 -4.404 1.00 63.32 C ATOM 35 O GLY A 3 -2.382 -1.863 -4.748 1.00 1.45 O ATOM 0 H GLY A 3 1.429 -0.602 -4.232 1.00 25.20 H new ATOM 0 HA2 GLY A 3 -0.842 -0.325 -6.115 1.00 73.14 H new ATOM 0 HA3 GLY A 3 0.216 -1.714 -5.960 1.00 73.14 H new ATOM 39 N ARG A 4 -0.783 -1.724 -3.170 1.00 12.21 N ATOM 40 CA ARG A 4 -1.610 -2.315 -2.125 1.00 22.24 C ATOM 41 C ARG A 4 -2.732 -1.365 -1.716 1.00 62.11 C ATOM 42 O ARG A 4 -3.854 -1.794 -1.451 1.00 13.43 O ATOM 43 CB ARG A 4 -0.755 -2.666 -0.906 1.00 5.44 C ATOM 44 CG ARG A 4 0.391 -3.615 -1.218 1.00 12.14 C ATOM 45 CD ARG A 4 0.715 -4.506 -0.029 1.00 71.52 C ATOM 46 NE ARG A 4 2.129 -4.445 0.332 1.00 73.03 N ATOM 47 CZ ARG A 4 2.722 -5.325 1.131 1.00 0.50 C ATOM 48 NH1 ARG A 4 2.028 -6.328 1.650 1.00 54.23 N ATOM 49 NH2 ARG A 4 4.013 -5.202 1.413 1.00 51.44 N ATOM 0 H ARG A 4 0.157 -1.468 -2.870 1.00 12.21 H new ATOM 0 HA ARG A 4 -2.056 -3.227 -2.522 1.00 22.24 H new ATOM 0 HB2 ARG A 4 -0.350 -1.748 -0.481 1.00 5.44 H new ATOM 0 HB3 ARG A 4 -1.391 -3.116 -0.144 1.00 5.44 H new ATOM 0 HG2 ARG A 4 0.130 -4.233 -2.077 1.00 12.14 H new ATOM 0 HG3 ARG A 4 1.275 -3.041 -1.496 1.00 12.14 H new ATOM 0 HD2 ARG A 4 0.109 -4.204 0.826 1.00 71.52 H new ATOM 0 HD3 ARG A 4 0.445 -5.536 -0.263 1.00 71.52 H new ATOM 0 HE ARG A 4 2.692 -3.685 -0.050 1.00 73.03 H new ATOM 0 HH11 ARG A 4 1.035 -6.426 1.436 1.00 54.23 H new ATOM 0 HH12 ARG A 4 2.487 -7.002 2.263 1.00 54.23 H new ATOM 0 HH21 ARG A 4 4.551 -4.431 1.016 1.00 51.44 H new ATOM 0 HH22 ARG A 4 4.468 -5.878 2.027 1.00 51.44 H new ATOM 63 N GLU A 5 -2.419 -0.074 -1.668 1.00 2.03 N ATOM 64 CA GLU A 5 -3.401 0.936 -1.290 1.00 62.30 C ATOM 65 C GLU A 5 -4.184 1.416 -2.509 1.00 24.13 C ATOM 66 O GLU A 5 -5.134 2.189 -2.385 1.00 44.31 O ATOM 67 CB GLU A 5 -2.711 2.122 -0.613 1.00 41.04 C ATOM 68 CG GLU A 5 -3.647 2.968 0.233 1.00 3.42 C ATOM 69 CD GLU A 5 -2.903 3.909 1.161 1.00 14.15 C ATOM 70 OE1 GLU A 5 -1.977 3.446 1.859 1.00 11.11 O ATOM 71 OE2 GLU A 5 -3.248 5.109 1.190 1.00 54.24 O ATOM 0 H GLU A 5 -1.494 0.297 -1.886 1.00 2.03 H new ATOM 0 HA GLU A 5 -4.099 0.482 -0.587 1.00 62.30 H new ATOM 0 HB2 GLU A 5 -1.902 1.750 0.016 1.00 41.04 H new ATOM 0 HB3 GLU A 5 -2.256 2.752 -1.378 1.00 41.04 H new ATOM 0 HG2 GLU A 5 -4.298 3.548 -0.421 1.00 3.42 H new ATOM 0 HG3 GLU A 5 -4.289 2.314 0.823 1.00 3.42 H new ATOM 78 N PHE A 6 -3.777 0.952 -3.686 1.00 13.11 N ATOM 79 CA PHE A 6 -4.439 1.335 -4.928 1.00 23.20 C ATOM 80 C PHE A 6 -5.495 0.306 -5.321 1.00 13.33 C ATOM 81 O PHE A 6 -6.584 0.661 -5.771 1.00 34.21 O ATOM 82 CB PHE A 6 -3.412 1.483 -6.053 1.00 20.23 C ATOM 83 CG PHE A 6 -3.856 2.404 -7.153 1.00 14.14 C ATOM 84 CD1 PHE A 6 -4.801 1.993 -8.080 1.00 24.15 C ATOM 85 CD2 PHE A 6 -3.330 3.681 -7.259 1.00 53.42 C ATOM 86 CE1 PHE A 6 -5.211 2.838 -9.093 1.00 5.50 C ATOM 87 CE2 PHE A 6 -3.737 4.532 -8.270 1.00 62.34 C ATOM 88 CZ PHE A 6 -4.679 4.110 -9.188 1.00 21.22 C ATOM 0 H PHE A 6 -2.993 0.311 -3.806 1.00 13.11 H new ATOM 0 HA PHE A 6 -4.933 2.293 -4.767 1.00 23.20 H new ATOM 0 HB2 PHE A 6 -2.477 1.855 -5.634 1.00 20.23 H new ATOM 0 HB3 PHE A 6 -3.203 0.500 -6.475 1.00 20.23 H new ATOM 0 HD1 PHE A 6 -5.222 1.001 -8.010 1.00 24.15 H new ATOM 0 HD2 PHE A 6 -2.593 4.016 -6.544 1.00 53.42 H new ATOM 0 HE1 PHE A 6 -5.947 2.505 -9.810 1.00 5.50 H new ATOM 0 HE2 PHE A 6 -3.319 5.525 -8.342 1.00 62.34 H new ATOM 0 HZ PHE A 6 -4.999 4.773 -9.978 1.00 21.22 H new ATOM 98 N MET A 7 -5.164 -0.969 -5.147 1.00 74.01 N ATOM 99 CA MET A 7 -6.085 -2.049 -5.483 1.00 24.54 C ATOM 100 C MET A 7 -7.398 -1.902 -4.720 1.00 44.45 C ATOM 101 O MET A 7 -8.478 -2.020 -5.298 1.00 72.30 O ATOM 102 CB MET A 7 -5.449 -3.405 -5.169 1.00 31.32 C ATOM 103 CG MET A 7 -4.940 -3.522 -3.741 1.00 73.12 C ATOM 104 SD MET A 7 -3.967 -5.015 -3.471 1.00 23.42 S ATOM 105 CE MET A 7 -5.172 -6.063 -2.659 1.00 4.20 C ATOM 0 H MET A 7 -4.266 -1.280 -4.776 1.00 74.01 H new ATOM 0 HA MET A 7 -6.298 -1.993 -6.551 1.00 24.54 H new ATOM 0 HB2 MET A 7 -6.182 -4.191 -5.350 1.00 31.32 H new ATOM 0 HB3 MET A 7 -4.621 -3.576 -5.856 1.00 31.32 H new ATOM 0 HG2 MET A 7 -4.332 -2.649 -3.503 1.00 73.12 H new ATOM 0 HG3 MET A 7 -5.788 -3.516 -3.056 1.00 73.12 H new ATOM 0 HE1 MET A 7 -4.719 -7.027 -2.427 1.00 4.20 H new ATOM 0 HE2 MET A 7 -5.505 -5.587 -1.737 1.00 4.20 H new ATOM 0 HE3 MET A 7 -6.027 -6.213 -3.319 1.00 4.20 H new ATOM 115 N SER A 8 -7.296 -1.642 -3.421 1.00 34.33 N ATOM 116 CA SER A 8 -8.476 -1.482 -2.579 1.00 74.50 C ATOM 117 C SER A 8 -9.235 -0.210 -2.943 1.00 1.31 C ATOM 118 O SER A 8 -10.445 -0.237 -3.163 1.00 0.24 O ATOM 119 CB SER A 8 -8.075 -1.446 -1.103 1.00 60.22 C ATOM 120 OG SER A 8 -9.216 -1.384 -0.266 1.00 33.24 O ATOM 0 H SER A 8 -6.409 -1.538 -2.928 1.00 34.33 H new ATOM 0 HA SER A 8 -9.131 -2.336 -2.749 1.00 74.50 H new ATOM 0 HB2 SER A 8 -7.490 -2.333 -0.860 1.00 60.22 H new ATOM 0 HB3 SER A 8 -7.437 -0.582 -0.917 1.00 60.22 H new ATOM 0 HG SER A 8 -9.595 -0.481 -0.296 1.00 33.24 H new ATOM 126 N ASN A 9 -8.513 0.905 -3.004 1.00 71.33 N ATOM 127 CA ASN A 9 -9.117 2.189 -3.341 1.00 20.22 C ATOM 128 C ASN A 9 -9.802 2.128 -4.703 1.00 33.55 C ATOM 129 O ASN A 9 -10.855 2.732 -4.908 1.00 15.53 O ATOM 130 CB ASN A 9 -8.055 3.291 -3.341 1.00 35.33 C ATOM 131 CG ASN A 9 -8.635 4.652 -3.676 1.00 63.51 C ATOM 132 OD1 ASN A 9 -9.567 5.120 -3.023 1.00 33.32 O ATOM 133 ND2 ASN A 9 -8.083 5.293 -4.699 1.00 40.44 N ATOM 0 H ASN A 9 -7.510 0.945 -2.825 1.00 71.33 H new ATOM 0 HA ASN A 9 -9.869 2.418 -2.586 1.00 20.22 H new ATOM 0 HB2 ASN A 9 -7.579 3.333 -2.361 1.00 35.33 H new ATOM 0 HB3 ASN A 9 -7.277 3.043 -4.063 1.00 35.33 H new ATOM 0 HD21 ASN A 9 -8.430 6.212 -4.972 1.00 40.44 H new ATOM 0 HD22 ASN A 9 -7.312 4.866 -5.212 1.00 40.44 H new ATOM 140 N LEU A 10 -9.198 1.393 -5.630 1.00 33.21 N ATOM 141 CA LEU A 10 -9.750 1.251 -6.973 1.00 11.11 C ATOM 142 C LEU A 10 -11.227 0.876 -6.918 1.00 35.42 C ATOM 143 O LEU A 10 -12.089 1.634 -7.363 1.00 72.10 O ATOM 144 CB LEU A 10 -8.972 0.192 -7.756 1.00 50.42 C ATOM 145 CG LEU A 10 -9.249 0.130 -9.259 1.00 13.43 C ATOM 146 CD1 LEU A 10 -8.266 1.006 -10.020 1.00 21.14 C ATOM 147 CD2 LEU A 10 -9.181 -1.307 -9.755 1.00 13.43 C ATOM 0 H LEU A 10 -8.326 0.886 -5.477 1.00 33.21 H new ATOM 0 HA LEU A 10 -9.657 2.211 -7.481 1.00 11.11 H new ATOM 0 HB2 LEU A 10 -7.907 0.371 -7.610 1.00 50.42 H new ATOM 0 HB3 LEU A 10 -9.193 -0.785 -7.326 1.00 50.42 H new ATOM 0 HG LEU A 10 -10.255 0.508 -9.439 1.00 13.43 H new ATOM 0 HD11 LEU A 10 -8.479 0.949 -11.088 1.00 21.14 H new ATOM 0 HD12 LEU A 10 -8.364 2.039 -9.685 1.00 21.14 H new ATOM 0 HD13 LEU A 10 -7.250 0.659 -9.834 1.00 21.14 H new ATOM 0 HD21 LEU A 10 -9.381 -1.332 -10.826 1.00 13.43 H new ATOM 0 HD22 LEU A 10 -8.188 -1.712 -9.561 1.00 13.43 H new ATOM 0 HD23 LEU A 10 -9.926 -1.908 -9.233 1.00 13.43 H new ATOM 159 N LYS A 11 -11.514 -0.299 -6.367 1.00 1.15 N ATOM 160 CA LYS A 11 -12.887 -0.775 -6.249 1.00 30.01 C ATOM 161 C LYS A 11 -13.747 0.227 -5.484 1.00 65.42 C ATOM 162 O LYS A 11 -14.933 0.383 -5.769 1.00 13.53 O ATOM 163 CB LYS A 11 -12.919 -2.133 -5.544 1.00 71.24 C ATOM 164 CG LYS A 11 -12.704 -3.309 -6.481 1.00 24.40 C ATOM 165 CD LYS A 11 -13.632 -4.465 -6.147 1.00 61.24 C ATOM 166 CE LYS A 11 -15.036 -4.224 -6.680 1.00 11.32 C ATOM 167 NZ LYS A 11 -15.873 -5.454 -6.614 1.00 53.51 N ATOM 0 H LYS A 11 -10.813 -0.940 -5.995 1.00 1.15 H new ATOM 0 HA LYS A 11 -13.295 -0.884 -7.254 1.00 30.01 H new ATOM 0 HB2 LYS A 11 -12.151 -2.150 -4.771 1.00 71.24 H new ATOM 0 HB3 LYS A 11 -13.879 -2.250 -5.042 1.00 71.24 H new ATOM 0 HG2 LYS A 11 -12.873 -2.991 -7.510 1.00 24.40 H new ATOM 0 HG3 LYS A 11 -11.668 -3.642 -6.416 1.00 24.40 H new ATOM 0 HD2 LYS A 11 -13.234 -5.387 -6.571 1.00 61.24 H new ATOM 0 HD3 LYS A 11 -13.670 -4.602 -5.066 1.00 61.24 H new ATOM 0 HE2 LYS A 11 -15.512 -3.430 -6.105 1.00 11.32 H new ATOM 0 HE3 LYS A 11 -14.978 -3.879 -7.712 1.00 11.32 H new ATOM 0 HZ1 LYS A 11 -16.822 -5.248 -6.986 1.00 53.51 H new ATOM 0 HZ2 LYS A 11 -15.433 -6.204 -7.184 1.00 53.51 H new ATOM 0 HZ3 LYS A 11 -15.949 -5.769 -5.626 1.00 53.51 H new ATOM 181 N GLU A 12 -13.138 0.902 -4.514 1.00 55.20 N ATOM 182 CA GLU A 12 -13.850 1.889 -3.710 1.00 24.03 C ATOM 183 C GLU A 12 -14.289 3.074 -4.565 1.00 65.12 C ATOM 184 O GLU A 12 -15.304 3.713 -4.288 1.00 23.13 O ATOM 185 CB GLU A 12 -12.965 2.376 -2.560 1.00 61.21 C ATOM 186 CG GLU A 12 -12.723 1.324 -1.491 1.00 22.22 C ATOM 187 CD GLU A 12 -11.835 1.826 -0.369 1.00 64.21 C ATOM 188 OE1 GLU A 12 -12.112 2.920 0.164 1.00 50.55 O ATOM 189 OE2 GLU A 12 -10.862 1.123 -0.024 1.00 23.22 O ATOM 0 H GLU A 12 -12.156 0.784 -4.266 1.00 55.20 H new ATOM 0 HA GLU A 12 -14.739 1.411 -3.299 1.00 24.03 H new ATOM 0 HB2 GLU A 12 -12.005 2.700 -2.963 1.00 61.21 H new ATOM 0 HB3 GLU A 12 -13.429 3.249 -2.100 1.00 61.21 H new ATOM 0 HG2 GLU A 12 -13.680 1.005 -1.077 1.00 22.22 H new ATOM 0 HG3 GLU A 12 -12.265 0.447 -1.947 1.00 22.22 H new ATOM 196 N LYS A 13 -13.516 3.362 -5.607 1.00 2.30 N ATOM 197 CA LYS A 13 -13.823 4.469 -6.505 1.00 0.21 C ATOM 198 C LYS A 13 -14.713 4.007 -7.654 1.00 33.21 C ATOM 199 O LYS A 13 -15.630 4.718 -8.068 1.00 1.14 O ATOM 200 CB LYS A 13 -12.532 5.077 -7.059 1.00 12.15 C ATOM 201 CG LYS A 13 -12.563 6.593 -7.148 1.00 73.00 C ATOM 202 CD LYS A 13 -13.322 7.064 -8.378 1.00 21.53 C ATOM 203 CE LYS A 13 -13.942 8.435 -8.159 1.00 40.10 C ATOM 204 NZ LYS A 13 -15.361 8.338 -7.716 1.00 45.43 N ATOM 0 H LYS A 13 -12.672 2.844 -5.850 1.00 2.30 H new ATOM 0 HA LYS A 13 -14.360 5.228 -5.935 1.00 0.21 H new ATOM 0 HB2 LYS A 13 -11.697 4.776 -6.426 1.00 12.15 H new ATOM 0 HB3 LYS A 13 -12.344 4.667 -8.051 1.00 12.15 H new ATOM 0 HG2 LYS A 13 -13.031 7.002 -6.252 1.00 73.00 H new ATOM 0 HG3 LYS A 13 -11.544 6.978 -7.179 1.00 73.00 H new ATOM 0 HD2 LYS A 13 -12.646 7.102 -9.232 1.00 21.53 H new ATOM 0 HD3 LYS A 13 -14.104 6.345 -8.622 1.00 21.53 H new ATOM 0 HE2 LYS A 13 -13.365 8.979 -7.412 1.00 40.10 H new ATOM 0 HE3 LYS A 13 -13.889 9.010 -9.084 1.00 40.10 H new ATOM 0 HZ1 LYS A 13 -15.748 9.294 -7.578 1.00 45.43 H new ATOM 0 HZ2 LYS A 13 -15.918 7.841 -8.440 1.00 45.43 H new ATOM 0 HZ3 LYS A 13 -15.410 7.812 -6.820 1.00 45.43 H new ATOM 218 N LEU A 14 -14.439 2.812 -8.165 1.00 30.44 N ATOM 219 CA LEU A 14 -15.217 2.253 -9.265 1.00 44.24 C ATOM 220 C LEU A 14 -16.706 2.261 -8.938 1.00 74.55 C ATOM 221 O LEU A 14 -17.546 2.407 -9.826 1.00 52.54 O ATOM 222 CB LEU A 14 -14.756 0.826 -9.569 1.00 13.25 C ATOM 223 CG LEU A 14 -13.320 0.677 -10.071 1.00 61.21 C ATOM 224 CD1 LEU A 14 -12.799 -0.724 -9.789 1.00 4.34 C ATOM 225 CD2 LEU A 14 -13.240 0.988 -11.559 1.00 32.44 C ATOM 0 H LEU A 14 -13.684 2.211 -7.835 1.00 30.44 H new ATOM 0 HA LEU A 14 -15.055 2.875 -10.145 1.00 44.24 H new ATOM 0 HB2 LEU A 14 -14.867 0.229 -8.664 1.00 13.25 H new ATOM 0 HB3 LEU A 14 -15.427 0.400 -10.315 1.00 13.25 H new ATOM 0 HG LEU A 14 -12.693 1.391 -9.537 1.00 61.21 H new ATOM 0 HD11 LEU A 14 -11.775 -0.812 -10.153 1.00 4.34 H new ATOM 0 HD12 LEU A 14 -12.819 -0.910 -8.715 1.00 4.34 H new ATOM 0 HD13 LEU A 14 -13.428 -1.455 -10.296 1.00 4.34 H new ATOM 0 HD21 LEU A 14 -12.210 0.877 -11.899 1.00 32.44 H new ATOM 0 HD22 LEU A 14 -13.880 0.299 -12.110 1.00 32.44 H new ATOM 0 HD23 LEU A 14 -13.572 2.011 -11.735 1.00 32.44 H new ATOM 237 N SER A 15 -17.027 2.103 -7.658 1.00 42.01 N ATOM 238 CA SER A 15 -18.416 2.090 -7.214 1.00 24.13 C ATOM 239 C SER A 15 -19.079 3.440 -7.466 1.00 14.34 C ATOM 240 O SER A 15 -20.299 3.530 -7.599 1.00 11.02 O ATOM 241 CB SER A 15 -18.494 1.740 -5.727 1.00 30.35 C ATOM 242 OG SER A 15 -19.733 2.146 -5.172 1.00 32.33 O ATOM 0 H SER A 15 -16.344 1.982 -6.910 1.00 42.01 H new ATOM 0 HA SER A 15 -18.948 1.331 -7.787 1.00 24.13 H new ATOM 0 HB2 SER A 15 -18.368 0.665 -5.596 1.00 30.35 H new ATOM 0 HB3 SER A 15 -17.677 2.224 -5.193 1.00 30.35 H new ATOM 0 HG SER A 15 -19.759 1.910 -4.221 1.00 32.33 H new ATOM 248 N GLY A 16 -18.266 4.490 -7.529 1.00 43.14 N ATOM 249 CA GLY A 16 -18.791 5.822 -7.765 1.00 3.43 C ATOM 250 C GLY A 16 -18.543 6.301 -9.181 1.00 44.43 C ATOM 251 O GLY A 16 -19.371 7.004 -9.761 1.00 2.32 O ATOM 0 H GLY A 16 -17.253 4.442 -7.421 1.00 43.14 H new ATOM 0 HA2 GLY A 16 -19.863 5.827 -7.566 1.00 3.43 H new ATOM 0 HA3 GLY A 16 -18.333 6.519 -7.064 1.00 3.43 H new ATOM 255 N VAL A 17 -17.398 5.922 -9.741 1.00 11.02 N ATOM 256 CA VAL A 17 -17.043 6.318 -11.098 1.00 64.13 C ATOM 257 C VAL A 17 -18.152 5.964 -12.082 1.00 52.42 C ATOM 258 O VAL A 17 -18.305 6.607 -13.121 1.00 4.50 O ATOM 259 CB VAL A 17 -15.734 5.646 -11.554 1.00 61.14 C ATOM 260 CG1 VAL A 17 -16.009 4.250 -12.092 1.00 54.14 C ATOM 261 CG2 VAL A 17 -15.033 6.500 -12.600 1.00 1.44 C ATOM 0 H VAL A 17 -16.701 5.341 -9.275 1.00 11.02 H new ATOM 0 HA VAL A 17 -16.903 7.399 -11.086 1.00 64.13 H new ATOM 0 HB VAL A 17 -15.074 5.554 -10.691 1.00 61.14 H new ATOM 0 HG11 VAL A 17 -15.072 3.791 -12.409 1.00 54.14 H new ATOM 0 HG12 VAL A 17 -16.464 3.642 -11.310 1.00 54.14 H new ATOM 0 HG13 VAL A 17 -16.687 4.315 -12.943 1.00 54.14 H new ATOM 0 HG21 VAL A 17 -14.110 6.010 -12.911 1.00 1.44 H new ATOM 0 HG22 VAL A 17 -15.686 6.626 -13.464 1.00 1.44 H new ATOM 0 HG23 VAL A 17 -14.800 7.477 -12.176 1.00 1.44 H new ATOM 271 N LYS A 18 -18.926 4.938 -11.748 1.00 75.52 N ATOM 272 CA LYS A 18 -20.025 4.498 -12.601 1.00 23.35 C ATOM 273 C LYS A 18 -21.136 5.542 -12.639 1.00 2.15 C ATOM 274 O LYS A 18 -21.812 5.705 -13.654 1.00 30.44 O ATOM 275 CB LYS A 18 -20.582 3.163 -12.101 1.00 60.22 C ATOM 276 CG LYS A 18 -21.839 2.719 -12.828 1.00 74.52 C ATOM 277 CD LYS A 18 -22.368 1.405 -12.277 1.00 22.14 C ATOM 278 CE LYS A 18 -23.866 1.470 -12.020 1.00 5.41 C ATOM 279 NZ LYS A 18 -24.505 0.130 -12.123 1.00 30.52 N ATOM 0 H LYS A 18 -18.813 4.395 -10.892 1.00 75.52 H new ATOM 0 HA LYS A 18 -19.638 4.368 -13.612 1.00 23.35 H new ATOM 0 HB2 LYS A 18 -19.817 2.395 -12.213 1.00 60.22 H new ATOM 0 HB3 LYS A 18 -20.798 3.245 -11.036 1.00 60.22 H new ATOM 0 HG2 LYS A 18 -22.605 3.488 -12.735 1.00 74.52 H new ATOM 0 HG3 LYS A 18 -21.626 2.609 -13.891 1.00 74.52 H new ATOM 0 HD2 LYS A 18 -22.153 0.601 -12.981 1.00 22.14 H new ATOM 0 HD3 LYS A 18 -21.849 1.163 -11.350 1.00 22.14 H new ATOM 0 HE2 LYS A 18 -24.047 1.883 -11.028 1.00 5.41 H new ATOM 0 HE3 LYS A 18 -24.328 2.149 -12.737 1.00 5.41 H new ATOM 0 HZ1 LYS A 18 -25.525 0.217 -11.941 1.00 30.52 H new ATOM 0 HZ2 LYS A 18 -24.355 -0.254 -13.078 1.00 30.52 H new ATOM 0 HZ3 LYS A 18 -24.082 -0.511 -11.422 1.00 30.52 H new ATOM 293 N GLU A 19 -21.317 6.248 -11.527 1.00 22.14 N ATOM 294 CA GLU A 19 -22.346 7.277 -11.435 1.00 22.12 C ATOM 295 C GLU A 19 -22.228 8.268 -12.589 1.00 54.21 C ATOM 296 O GLU A 19 -23.232 8.701 -13.156 1.00 31.30 O ATOM 297 CB GLU A 19 -22.241 8.017 -10.100 1.00 4.12 C ATOM 298 CG GLU A 19 -23.074 9.286 -10.040 1.00 41.32 C ATOM 299 CD GLU A 19 -23.294 9.774 -8.621 1.00 71.52 C ATOM 300 OE1 GLU A 19 -22.368 10.394 -8.057 1.00 72.51 O ATOM 301 OE2 GLU A 19 -24.391 9.535 -8.075 1.00 32.12 O ATOM 0 H GLU A 19 -20.765 6.126 -10.678 1.00 22.14 H new ATOM 0 HA GLU A 19 -23.319 6.789 -11.496 1.00 22.12 H new ATOM 0 HB2 GLU A 19 -22.554 7.349 -9.298 1.00 4.12 H new ATOM 0 HB3 GLU A 19 -21.197 8.269 -9.915 1.00 4.12 H new ATOM 0 HG2 GLU A 19 -22.580 10.068 -10.616 1.00 41.32 H new ATOM 0 HG3 GLU A 19 -24.040 9.105 -10.512 1.00 41.32 H new ATOM 308 N LYS A 20 -20.995 8.625 -12.932 1.00 32.32 N ATOM 309 CA LYS A 20 -20.744 9.564 -14.018 1.00 42.12 C ATOM 310 C LYS A 20 -20.407 8.825 -15.309 1.00 50.24 C ATOM 311 O LYS A 20 -20.857 9.207 -16.389 1.00 41.23 O ATOM 312 CB LYS A 20 -19.600 10.511 -13.647 1.00 33.02 C ATOM 313 CG LYS A 20 -19.118 11.366 -14.806 1.00 21.02 C ATOM 314 CD LYS A 20 -19.109 12.842 -14.444 1.00 24.30 C ATOM 315 CE LYS A 20 -19.507 13.709 -15.629 1.00 32.44 C ATOM 316 NZ LYS A 20 -19.098 15.128 -15.440 1.00 31.12 N ATOM 0 H LYS A 20 -20.153 8.278 -12.473 1.00 32.32 H new ATOM 0 HA LYS A 20 -21.652 10.146 -14.179 1.00 42.12 H new ATOM 0 HB2 LYS A 20 -19.927 11.163 -12.837 1.00 33.02 H new ATOM 0 HB3 LYS A 20 -18.763 9.925 -13.266 1.00 33.02 H new ATOM 0 HG2 LYS A 20 -18.114 11.055 -15.096 1.00 21.02 H new ATOM 0 HG3 LYS A 20 -19.763 11.206 -15.670 1.00 21.02 H new ATOM 0 HD2 LYS A 20 -19.795 13.019 -13.616 1.00 24.30 H new ATOM 0 HD3 LYS A 20 -18.115 13.127 -14.101 1.00 24.30 H new ATOM 0 HE2 LYS A 20 -19.048 13.317 -16.536 1.00 32.44 H new ATOM 0 HE3 LYS A 20 -20.587 13.658 -15.770 1.00 32.44 H new ATOM 0 HZ1 LYS A 20 -19.387 15.686 -16.269 1.00 31.12 H new ATOM 0 HZ2 LYS A 20 -19.556 15.511 -14.588 1.00 31.12 H new ATOM 0 HZ3 LYS A 20 -18.065 15.180 -15.331 1.00 31.12 H new ATOM 330 N MET A 21 -19.614 7.765 -15.190 1.00 14.13 N ATOM 331 CA MET A 21 -19.220 6.971 -16.348 1.00 13.50 C ATOM 332 C MET A 21 -20.445 6.413 -17.067 1.00 4.44 C ATOM 333 O MET A 21 -20.771 6.834 -18.177 1.00 15.35 O ATOM 334 CB MET A 21 -18.300 5.827 -15.919 1.00 71.15 C ATOM 335 CG MET A 21 -18.151 4.741 -16.972 1.00 64.34 C ATOM 336 SD MET A 21 -17.117 3.372 -16.416 1.00 74.31 S ATOM 337 CE MET A 21 -16.727 2.586 -17.978 1.00 31.25 C ATOM 0 H MET A 21 -19.232 7.436 -14.303 1.00 14.13 H new ATOM 0 HA MET A 21 -18.681 7.621 -17.037 1.00 13.50 H new ATOM 0 HB2 MET A 21 -17.316 6.232 -15.684 1.00 71.15 H new ATOM 0 HB3 MET A 21 -18.689 5.383 -15.003 1.00 71.15 H new ATOM 0 HG2 MET A 21 -19.137 4.361 -17.239 1.00 64.34 H new ATOM 0 HG3 MET A 21 -17.720 5.173 -17.875 1.00 64.34 H new ATOM 0 HE1 MET A 21 -16.091 1.719 -17.800 1.00 31.25 H new ATOM 0 HE2 MET A 21 -17.649 2.266 -18.465 1.00 31.25 H new ATOM 0 HE3 MET A 21 -16.204 3.294 -18.621 1.00 31.25 H new ATOM 347 N LYS A 22 -21.118 5.463 -16.427 1.00 54.23 N ATOM 348 CA LYS A 22 -22.307 4.847 -17.004 1.00 54.53 C ATOM 349 C LYS A 22 -23.295 5.909 -17.478 1.00 45.42 C ATOM 350 O LYS A 22 -24.041 5.694 -18.432 1.00 40.41 O ATOM 351 CB LYS A 22 -22.981 3.931 -15.980 1.00 5.20 C ATOM 352 CG LYS A 22 -23.039 2.476 -16.412 1.00 14.14 C ATOM 353 CD LYS A 22 -24.258 1.773 -15.837 1.00 24.21 C ATOM 354 CE LYS A 22 -24.459 0.403 -16.467 1.00 55.30 C ATOM 355 NZ LYS A 22 -25.614 0.390 -17.408 1.00 3.31 N ATOM 0 H LYS A 22 -20.860 5.103 -15.508 1.00 54.23 H new ATOM 0 HA LYS A 22 -21.996 4.254 -17.864 1.00 54.53 H new ATOM 0 HB2 LYS A 22 -22.443 3.999 -15.034 1.00 5.20 H new ATOM 0 HB3 LYS A 22 -23.995 4.288 -15.797 1.00 5.20 H new ATOM 0 HG2 LYS A 22 -23.064 2.419 -17.500 1.00 14.14 H new ATOM 0 HG3 LYS A 22 -22.134 1.962 -16.087 1.00 14.14 H new ATOM 0 HD2 LYS A 22 -24.143 1.665 -14.758 1.00 24.21 H new ATOM 0 HD3 LYS A 22 -25.145 2.385 -16.003 1.00 24.21 H new ATOM 0 HE2 LYS A 22 -23.554 0.111 -16.999 1.00 55.30 H new ATOM 0 HE3 LYS A 22 -24.620 -0.337 -15.683 1.00 55.30 H new ATOM 0 HZ1 LYS A 22 -25.718 -0.561 -17.817 1.00 3.31 H new ATOM 0 HZ2 LYS A 22 -26.482 0.644 -16.895 1.00 3.31 H new ATOM 0 HZ3 LYS A 22 -25.449 1.078 -18.170 1.00 3.31 H new ATOM 369 N ASN A 23 -23.291 7.056 -16.806 1.00 72.01 N ATOM 370 CA ASN A 23 -24.186 8.152 -17.160 1.00 32.22 C ATOM 371 C ASN A 23 -23.773 8.786 -18.484 1.00 62.14 C ATOM 372 O ASN A 23 -24.574 8.884 -19.414 1.00 3.41 O ATOM 373 CB ASN A 23 -24.192 9.210 -16.055 1.00 0.13 C ATOM 374 CG ASN A 23 -25.253 10.271 -16.275 1.00 72.35 C ATOM 375 OD1 ASN A 23 -25.376 10.823 -17.369 1.00 14.23 O ATOM 376 ND2 ASN A 23 -26.026 10.560 -15.235 1.00 4.12 N ATOM 0 H ASN A 23 -22.678 7.250 -16.014 1.00 72.01 H new ATOM 0 HA ASN A 23 -25.191 7.746 -17.270 1.00 32.22 H new ATOM 0 HB2 ASN A 23 -24.361 8.726 -15.093 1.00 0.13 H new ATOM 0 HB3 ASN A 23 -23.212 9.685 -16.005 1.00 0.13 H new ATOM 0 HD21 ASN A 23 -26.758 11.265 -15.324 1.00 4.12 H new ATOM 0 HD22 ASN A 23 -25.888 10.077 -14.347 1.00 4.12 H new ATOM 383 N SER A 24 -22.517 9.214 -18.563 1.00 22.11 N ATOM 384 CA SER A 24 -21.997 9.841 -19.772 1.00 53.53 C ATOM 385 C SER A 24 -21.304 8.814 -20.662 1.00 43.52 C ATOM 386 O SER A 24 -21.957 8.051 -21.371 1.00 52.35 O ATOM 387 CB SER A 24 -21.021 10.963 -19.411 1.00 62.44 C ATOM 388 OG SER A 24 -21.008 11.969 -20.409 1.00 71.32 O ATOM 0 H SER A 24 -21.841 9.138 -17.803 1.00 22.11 H new ATOM 0 HA SER A 24 -22.837 10.264 -20.323 1.00 53.53 H new ATOM 0 HB2 SER A 24 -21.303 11.400 -18.453 1.00 62.44 H new ATOM 0 HB3 SER A 24 -20.018 10.552 -19.291 1.00 62.44 H new ATOM 0 HG SER A 24 -20.378 12.675 -20.154 1.00 71.32 H new TER 394 SER A 24