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+ 140:sc= 0.0104 (180deg=0) USER MOD Single : A 7 MET CE :methyl -171:sc= 0 (180deg=-0.113) USER MOD Single : A 8 SER OG : rot -75:sc= 0.367 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.59) 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 -82:sc= 0.246 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= -0.702 K(o=-0.7,f=-3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.360 0.684 0.203 1.00 61.11 N ATOM 2 CA GLY A 1 1.941 0.285 -1.066 1.00 22.14 C ATOM 3 C GLY A 1 1.259 0.943 -2.248 1.00 71.04 C ATOM 4 O GLY A 1 0.040 1.114 -2.254 1.00 12.11 O ATOM 0 H1 GLY A 1 1.306 -0.140 0.835 1.00 61.11 H new ATOM 0 H2 GLY A 1 1.953 1.418 0.641 1.00 61.11 H new ATOM 0 H3 GLY A 1 0.404 1.061 0.044 1.00 61.11 H new ATOM 0 HA2 GLY A 1 3.001 0.541 -1.073 1.00 22.14 H new ATOM 0 HA3 GLY A 1 1.874 -0.798 -1.168 1.00 22.14 H new ATOM 8 N ARG A 2 2.046 1.314 -3.252 1.00 45.44 N ATOM 9 CA ARG A 2 1.511 1.960 -4.445 1.00 0.22 C ATOM 10 C ARG A 2 0.448 1.087 -5.105 1.00 12.20 C ATOM 11 O ARG A 2 -0.406 1.580 -5.841 1.00 0.54 O ATOM 12 CB ARG A 2 2.635 2.254 -5.440 1.00 61.20 C ATOM 13 CG ARG A 2 3.321 1.005 -5.970 1.00 52.21 C ATOM 14 CD ARG A 2 4.685 0.805 -5.330 1.00 25.32 C ATOM 15 NE ARG A 2 5.567 1.948 -5.551 1.00 20.14 N ATOM 16 CZ ARG A 2 6.768 2.068 -4.995 1.00 15.41 C ATOM 17 NH1 ARG A 2 7.227 1.120 -4.190 1.00 43.31 N ATOM 18 NH2 ARG A 2 7.511 3.139 -5.244 1.00 61.35 N ATOM 0 H ARG A 2 3.057 1.178 -3.263 1.00 45.44 H new ATOM 0 HA ARG A 2 1.049 2.900 -4.142 1.00 0.22 H new ATOM 0 HB2 ARG A 2 2.228 2.818 -6.279 1.00 61.20 H new ATOM 0 HB3 ARG A 2 3.378 2.890 -4.959 1.00 61.20 H new ATOM 0 HG2 ARG A 2 2.695 0.134 -5.775 1.00 52.21 H new ATOM 0 HG3 ARG A 2 3.433 1.081 -7.052 1.00 52.21 H new ATOM 0 HD2 ARG A 2 4.563 0.644 -4.259 1.00 25.32 H new ATOM 0 HD3 ARG A 2 5.148 -0.094 -5.737 1.00 25.32 H new ATOM 0 HE ARG A 2 5.243 2.695 -6.166 1.00 20.14 H new ATOM 0 HH11 ARG A 2 6.658 0.296 -3.996 1.00 43.31 H new ATOM 0 HH12 ARG A 2 8.149 1.215 -3.765 1.00 43.31 H new ATOM 0 HH21 ARG A 2 7.160 3.870 -5.862 1.00 61.35 H new ATOM 0 HH22 ARG A 2 8.433 3.231 -4.817 1.00 61.35 H new ATOM 32 N GLY A 3 0.507 -0.214 -4.837 1.00 2.23 N ATOM 33 CA GLY A 3 -0.455 -1.135 -5.413 1.00 11.32 C ATOM 34 C GLY A 3 -1.428 -1.676 -4.384 1.00 1.43 C ATOM 35 O GLY A 3 -2.572 -1.994 -4.708 1.00 40.33 O ATOM 0 H GLY A 3 1.204 -0.646 -4.231 1.00 2.23 H new ATOM 0 HA2 GLY A 3 -1.010 -0.629 -6.203 1.00 11.32 H new ATOM 0 HA3 GLY A 3 0.076 -1.966 -5.879 1.00 11.32 H new ATOM 39 N ARG A 4 -0.972 -1.782 -3.140 1.00 15.33 N ATOM 40 CA ARG A 4 -1.810 -2.291 -2.060 1.00 40.23 C ATOM 41 C ARG A 4 -2.892 -1.281 -1.689 1.00 51.03 C ATOM 42 O ARG A 4 -4.017 -1.656 -1.360 1.00 40.24 O ATOM 43 CB ARG A 4 -0.956 -2.614 -0.833 1.00 13.33 C ATOM 44 CG ARG A 4 0.158 -3.610 -1.111 1.00 11.45 C ATOM 45 CD ARG A 4 0.467 -4.456 0.114 1.00 35.24 C ATOM 46 NE ARG A 4 -0.055 -5.814 -0.014 1.00 23.54 N ATOM 47 CZ ARG A 4 0.547 -6.769 -0.714 1.00 73.52 C ATOM 48 NH1 ARG A 4 1.684 -6.516 -1.346 1.00 64.21 N ATOM 49 NH2 ARG A 4 0.010 -7.981 -0.783 1.00 62.22 N ATOM 0 H ARG A 4 -0.028 -1.522 -2.855 1.00 15.33 H new ATOM 0 HA ARG A 4 -2.294 -3.204 -2.408 1.00 40.23 H new ATOM 0 HB2 ARG A 4 -0.520 -1.691 -0.451 1.00 13.33 H new ATOM 0 HB3 ARG A 4 -1.599 -3.011 -0.048 1.00 13.33 H new ATOM 0 HG2 ARG A 4 -0.130 -4.258 -1.939 1.00 11.45 H new ATOM 0 HG3 ARG A 4 1.056 -3.076 -1.422 1.00 11.45 H new ATOM 0 HD2 ARG A 4 1.546 -4.495 0.265 1.00 35.24 H new ATOM 0 HD3 ARG A 4 0.038 -3.984 0.998 1.00 35.24 H new ATOM 0 HE ARG A 4 -0.929 -6.041 0.460 1.00 23.54 H new ATOM 0 HH11 ARG A 4 2.099 -5.586 -1.296 1.00 64.21 H new ATOM 0 HH12 ARG A 4 2.144 -7.252 -1.883 1.00 64.21 H new ATOM 0 HH21 ARG A 4 -0.865 -8.179 -0.298 1.00 62.22 H new ATOM 0 HH22 ARG A 4 0.473 -8.714 -1.321 1.00 62.22 H new ATOM 63 N GLU A 5 -2.543 0.000 -1.744 1.00 45.54 N ATOM 64 CA GLU A 5 -3.484 1.063 -1.413 1.00 11.33 C ATOM 65 C GLU A 5 -4.273 1.496 -2.645 1.00 43.04 C ATOM 66 O GLU A 5 -5.197 2.304 -2.553 1.00 31.12 O ATOM 67 CB GLU A 5 -2.744 2.264 -0.820 1.00 2.11 C ATOM 68 CG GLU A 5 -3.646 3.220 -0.057 1.00 72.44 C ATOM 69 CD GLU A 5 -3.701 2.911 1.426 1.00 12.43 C ATOM 70 OE1 GLU A 5 -3.696 1.715 1.783 1.00 31.45 O ATOM 71 OE2 GLU A 5 -3.750 3.866 2.230 1.00 64.12 O ATOM 0 H GLU A 5 -1.615 0.327 -2.015 1.00 45.54 H new ATOM 0 HA GLU A 5 -4.184 0.675 -0.673 1.00 11.33 H new ATOM 0 HB2 GLU A 5 -1.962 1.904 -0.151 1.00 2.11 H new ATOM 0 HB3 GLU A 5 -2.250 2.809 -1.624 1.00 2.11 H new ATOM 0 HG2 GLU A 5 -3.290 4.241 -0.199 1.00 72.44 H new ATOM 0 HG3 GLU A 5 -4.653 3.173 -0.472 1.00 72.44 H new ATOM 78 N PHE A 6 -3.900 0.953 -3.800 1.00 30.25 N ATOM 79 CA PHE A 6 -4.570 1.283 -5.052 1.00 15.13 C ATOM 80 C PHE A 6 -5.670 0.272 -5.363 1.00 60.10 C ATOM 81 O PHE A 6 -6.750 0.637 -5.827 1.00 62.52 O ATOM 82 CB PHE A 6 -3.560 1.325 -6.200 1.00 73.22 C ATOM 83 CG PHE A 6 -3.323 2.706 -6.740 1.00 11.21 C ATOM 84 CD1 PHE A 6 -2.503 3.597 -6.065 1.00 72.54 C ATOM 85 CD2 PHE A 6 -3.919 3.114 -7.922 1.00 55.40 C ATOM 86 CE1 PHE A 6 -2.284 4.868 -6.560 1.00 1.55 C ATOM 87 CE2 PHE A 6 -3.704 4.385 -8.421 1.00 44.04 C ATOM 88 CZ PHE A 6 -2.884 5.263 -7.740 1.00 22.24 C ATOM 0 H PHE A 6 -3.137 0.282 -3.894 1.00 30.25 H new ATOM 0 HA PHE A 6 -5.026 2.267 -4.943 1.00 15.13 H new ATOM 0 HB2 PHE A 6 -2.613 0.911 -5.855 1.00 73.22 H new ATOM 0 HB3 PHE A 6 -3.913 0.684 -7.007 1.00 73.22 H new ATOM 0 HD1 PHE A 6 -2.030 3.294 -5.142 1.00 72.54 H new ATOM 0 HD2 PHE A 6 -4.559 2.431 -8.460 1.00 55.40 H new ATOM 0 HE1 PHE A 6 -1.644 5.553 -6.024 1.00 1.55 H new ATOM 0 HE2 PHE A 6 -4.177 4.691 -9.342 1.00 44.04 H new ATOM 0 HZ PHE A 6 -2.712 6.256 -8.129 1.00 22.24 H new ATOM 98 N MET A 7 -5.386 -1.000 -5.104 1.00 60.44 N ATOM 99 CA MET A 7 -6.351 -2.065 -5.356 1.00 45.23 C ATOM 100 C MET A 7 -7.650 -1.811 -4.599 1.00 30.32 C ATOM 101 O MET A 7 -8.739 -1.925 -5.161 1.00 13.42 O ATOM 102 CB MET A 7 -5.766 -3.419 -4.950 1.00 44.11 C ATOM 103 CG MET A 7 -5.246 -3.453 -3.522 1.00 41.41 C ATOM 104 SD MET A 7 -4.324 -4.958 -3.154 1.00 12.12 S ATOM 105 CE MET A 7 -5.635 -6.177 -3.199 1.00 73.41 C ATOM 0 H MET A 7 -4.496 -1.319 -4.720 1.00 60.44 H new ATOM 0 HA MET A 7 -6.570 -2.078 -6.424 1.00 45.23 H new ATOM 0 HB2 MET A 7 -6.531 -4.186 -5.068 1.00 44.11 H new ATOM 0 HB3 MET A 7 -4.953 -3.673 -5.630 1.00 44.11 H new ATOM 0 HG2 MET A 7 -4.605 -2.588 -3.352 1.00 41.41 H new ATOM 0 HG3 MET A 7 -6.085 -3.368 -2.832 1.00 41.41 H new ATOM 0 HE1 MET A 7 -5.256 -7.132 -2.835 1.00 73.41 H new ATOM 0 HE2 MET A 7 -6.459 -5.848 -2.566 1.00 73.41 H new ATOM 0 HE3 MET A 7 -5.989 -6.293 -4.223 1.00 73.41 H new ATOM 115 N SER A 8 -7.527 -1.468 -3.321 1.00 34.15 N ATOM 116 CA SER A 8 -8.693 -1.203 -2.485 1.00 42.42 C ATOM 117 C SER A 8 -9.405 0.069 -2.935 1.00 12.42 C ATOM 118 O SER A 8 -10.616 0.072 -3.151 1.00 51.13 O ATOM 119 CB SER A 8 -8.277 -1.077 -1.018 1.00 51.52 C ATOM 120 OG SER A 8 -9.408 -0.908 -0.180 1.00 64.45 O ATOM 0 H SER A 8 -6.632 -1.367 -2.842 1.00 34.15 H new ATOM 0 HA SER A 8 -9.382 -2.041 -2.589 1.00 42.42 H new ATOM 0 HB2 SER A 8 -7.726 -1.967 -0.715 1.00 51.52 H new ATOM 0 HB3 SER A 8 -7.603 -0.229 -0.899 1.00 51.52 H new ATOM 0 HG SER A 8 -9.751 0.005 -0.274 1.00 64.45 H new ATOM 126 N ASN A 9 -8.643 1.149 -3.073 1.00 51.51 N ATOM 127 CA ASN A 9 -9.200 2.429 -3.496 1.00 53.03 C ATOM 128 C ASN A 9 -9.900 2.298 -4.846 1.00 4.00 C ATOM 129 O ASN A 9 -10.930 2.928 -5.087 1.00 73.23 O ATOM 130 CB ASN A 9 -8.098 3.486 -3.581 1.00 45.22 C ATOM 131 CG ASN A 9 -8.626 4.840 -4.013 1.00 55.15 C ATOM 132 OD1 ASN A 9 -9.560 5.374 -3.415 1.00 13.13 O ATOM 133 ND2 ASN A 9 -8.030 5.402 -5.059 1.00 33.14 N ATOM 0 H ASN A 9 -7.638 1.164 -2.898 1.00 51.51 H new ATOM 0 HA ASN A 9 -9.935 2.740 -2.754 1.00 53.03 H new ATOM 0 HB2 ASN A 9 -7.614 3.581 -2.609 1.00 45.22 H new ATOM 0 HB3 ASN A 9 -7.335 3.155 -4.286 1.00 45.22 H new ATOM 0 HD21 ASN A 9 -8.343 6.312 -5.396 1.00 33.14 H new ATOM 0 HD22 ASN A 9 -7.259 4.923 -5.525 1.00 33.14 H new ATOM 140 N LEU A 10 -9.333 1.476 -5.722 1.00 41.02 N ATOM 141 CA LEU A 10 -9.902 1.261 -7.048 1.00 62.12 C ATOM 142 C LEU A 10 -11.391 0.946 -6.957 1.00 75.02 C ATOM 143 O LEU A 10 -12.229 1.702 -7.450 1.00 45.24 O ATOM 144 CB LEU A 10 -9.170 0.121 -7.760 1.00 15.32 C ATOM 145 CG LEU A 10 -9.462 -0.034 -9.253 1.00 25.22 C ATOM 146 CD1 LEU A 10 -8.802 1.085 -10.044 1.00 74.55 C ATOM 147 CD2 LEU A 10 -8.988 -1.392 -9.750 1.00 31.31 C ATOM 0 H LEU A 10 -8.480 0.948 -5.538 1.00 41.02 H new ATOM 0 HA LEU A 10 -9.778 2.179 -7.623 1.00 62.12 H new ATOM 0 HB2 LEU A 10 -8.098 0.269 -7.633 1.00 15.32 H new ATOM 0 HB3 LEU A 10 -9.424 -0.815 -7.261 1.00 15.32 H new ATOM 0 HG LEU A 10 -10.540 0.030 -9.402 1.00 25.22 H new ATOM 0 HD11 LEU A 10 -9.020 0.959 -11.104 1.00 74.55 H new ATOM 0 HD12 LEU A 10 -9.188 2.046 -9.706 1.00 74.55 H new ATOM 0 HD13 LEU A 10 -7.724 1.053 -9.889 1.00 74.55 H new ATOM 0 HD21 LEU A 10 -9.204 -1.485 -10.814 1.00 31.31 H new ATOM 0 HD22 LEU A 10 -7.914 -1.484 -9.588 1.00 31.31 H new ATOM 0 HD23 LEU A 10 -9.506 -2.180 -9.204 1.00 31.31 H new ATOM 159 N LYS A 11 -11.716 -0.175 -6.321 1.00 51.52 N ATOM 160 CA LYS A 11 -13.105 -0.589 -6.161 1.00 62.22 C ATOM 161 C LYS A 11 -13.919 0.495 -5.462 1.00 72.33 C ATOM 162 O LYS A 11 -15.103 0.674 -5.747 1.00 1.04 O ATOM 163 CB LYS A 11 -13.181 -1.893 -5.364 1.00 24.13 C ATOM 164 CG LYS A 11 -13.253 -3.135 -6.235 1.00 21.45 C ATOM 165 CD LYS A 11 -12.327 -4.228 -5.726 1.00 12.33 C ATOM 166 CE LYS A 11 -12.448 -5.494 -6.560 1.00 3.21 C ATOM 167 NZ LYS A 11 -12.170 -6.716 -5.756 1.00 60.21 N ATOM 0 H LYS A 11 -11.036 -0.813 -5.908 1.00 51.52 H new ATOM 0 HA LYS A 11 -13.526 -0.752 -7.153 1.00 62.22 H new ATOM 0 HB2 LYS A 11 -12.308 -1.964 -4.716 1.00 24.13 H new ATOM 0 HB3 LYS A 11 -14.057 -1.863 -4.716 1.00 24.13 H new ATOM 0 HG2 LYS A 11 -14.278 -3.506 -6.257 1.00 21.45 H new ATOM 0 HG3 LYS A 11 -12.985 -2.878 -7.260 1.00 21.45 H new ATOM 0 HD2 LYS A 11 -11.297 -3.873 -5.749 1.00 12.33 H new ATOM 0 HD3 LYS A 11 -12.564 -4.452 -4.686 1.00 12.33 H new ATOM 0 HE2 LYS A 11 -13.451 -5.557 -6.981 1.00 3.21 H new ATOM 0 HE3 LYS A 11 -11.753 -5.445 -7.398 1.00 3.21 H new ATOM 0 HZ1 LYS A 11 -12.263 -7.558 -6.360 1.00 60.21 H new ATOM 0 HZ2 LYS A 11 -11.204 -6.668 -5.375 1.00 60.21 H new ATOM 0 HZ3 LYS A 11 -12.849 -6.777 -4.971 1.00 60.21 H new ATOM 181 N GLU A 12 -13.276 1.215 -4.548 1.00 74.13 N ATOM 182 CA GLU A 12 -13.943 2.281 -3.810 1.00 44.51 C ATOM 183 C GLU A 12 -14.348 3.418 -4.744 1.00 11.22 C ATOM 184 O GLU A 12 -15.337 4.111 -4.504 1.00 51.42 O ATOM 185 CB GLU A 12 -13.028 2.816 -2.706 1.00 33.44 C ATOM 186 CG GLU A 12 -12.811 1.833 -1.567 1.00 51.20 C ATOM 187 CD GLU A 12 -11.892 2.380 -0.492 1.00 14.12 C ATOM 188 OE1 GLU A 12 -12.240 3.416 0.114 1.00 23.40 O ATOM 189 OE2 GLU A 12 -10.827 1.774 -0.256 1.00 63.52 O ATOM 0 H GLU A 12 -12.296 1.080 -4.301 1.00 74.13 H new ATOM 0 HA GLU A 12 -14.844 1.867 -3.357 1.00 44.51 H new ATOM 0 HB2 GLU A 12 -12.062 3.076 -3.140 1.00 33.44 H new ATOM 0 HB3 GLU A 12 -13.455 3.735 -2.305 1.00 33.44 H new ATOM 0 HG2 GLU A 12 -13.773 1.579 -1.123 1.00 51.20 H new ATOM 0 HG3 GLU A 12 -12.390 0.909 -1.964 1.00 51.20 H new ATOM 196 N LYS A 13 -13.577 3.604 -5.809 1.00 43.45 N ATOM 197 CA LYS A 13 -13.854 4.656 -6.781 1.00 62.31 C ATOM 198 C LYS A 13 -14.769 4.145 -7.889 1.00 64.35 C ATOM 199 O LYS A 13 -15.663 4.857 -8.348 1.00 32.23 O ATOM 200 CB LYS A 13 -12.548 5.179 -7.384 1.00 21.24 C ATOM 201 CG LYS A 13 -12.523 6.686 -7.566 1.00 11.53 C ATOM 202 CD LYS A 13 -12.470 7.409 -6.230 1.00 20.31 C ATOM 203 CE LYS A 13 -11.055 7.852 -5.892 1.00 41.30 C ATOM 204 NZ LYS A 13 -10.924 9.336 -5.891 1.00 62.35 N ATOM 0 H LYS A 13 -12.754 3.040 -6.022 1.00 43.45 H new ATOM 0 HA LYS A 13 -14.360 5.471 -6.263 1.00 62.31 H new ATOM 0 HB2 LYS A 13 -11.718 4.885 -6.742 1.00 21.24 H new ATOM 0 HB3 LYS A 13 -12.387 4.702 -8.351 1.00 21.24 H new ATOM 0 HG2 LYS A 13 -11.658 6.966 -8.167 1.00 11.53 H new ATOM 0 HG3 LYS A 13 -13.409 7.002 -8.116 1.00 11.53 H new ATOM 0 HD2 LYS A 13 -13.127 8.278 -6.259 1.00 20.31 H new ATOM 0 HD3 LYS A 13 -12.844 6.752 -5.445 1.00 20.31 H new ATOM 0 HE2 LYS A 13 -10.776 7.462 -4.913 1.00 41.30 H new ATOM 0 HE3 LYS A 13 -10.359 7.426 -6.615 1.00 41.30 H new ATOM 0 HZ1 LYS A 13 -9.945 9.598 -5.656 1.00 62.35 H new ATOM 0 HZ2 LYS A 13 -11.165 9.706 -6.832 1.00 62.35 H new ATOM 0 HZ3 LYS A 13 -11.570 9.741 -5.184 1.00 62.35 H new ATOM 218 N LEU A 14 -14.540 2.907 -8.315 1.00 51.45 N ATOM 219 CA LEU A 14 -15.345 2.300 -9.370 1.00 13.24 C ATOM 220 C LEU A 14 -16.830 2.368 -9.028 1.00 53.21 C ATOM 221 O LEU A 14 -17.678 2.453 -9.916 1.00 74.12 O ATOM 222 CB LEU A 14 -14.926 0.845 -9.585 1.00 22.03 C ATOM 223 CG LEU A 14 -13.496 0.625 -10.079 1.00 62.33 C ATOM 224 CD1 LEU A 14 -13.003 -0.760 -9.688 1.00 2.43 C ATOM 225 CD2 LEU A 14 -13.418 0.814 -11.587 1.00 61.23 C ATOM 0 H LEU A 14 -13.804 2.304 -7.946 1.00 51.45 H new ATOM 0 HA LEU A 14 -15.176 2.860 -10.290 1.00 13.24 H new ATOM 0 HB2 LEU A 14 -15.051 0.309 -8.644 1.00 22.03 H new ATOM 0 HB3 LEU A 14 -15.611 0.393 -10.303 1.00 22.03 H new ATOM 0 HG LEU A 14 -12.851 1.365 -9.606 1.00 62.33 H new ATOM 0 HD11 LEU A 14 -11.984 -0.898 -10.048 1.00 2.43 H new ATOM 0 HD12 LEU A 14 -13.021 -0.860 -8.603 1.00 2.43 H new ATOM 0 HD13 LEU A 14 -13.651 -1.516 -10.133 1.00 2.43 H new ATOM 0 HD21 LEU A 14 -12.393 0.654 -11.921 1.00 61.23 H new ATOM 0 HD22 LEU A 14 -14.076 0.097 -12.078 1.00 61.23 H new ATOM 0 HD23 LEU A 14 -13.729 1.827 -11.843 1.00 61.23 H new ATOM 237 N SER A 15 -17.137 2.333 -7.735 1.00 72.44 N ATOM 238 CA SER A 15 -18.520 2.389 -7.276 1.00 71.52 C ATOM 239 C SER A 15 -19.143 3.745 -7.591 1.00 5.52 C ATOM 240 O SER A 15 -20.363 3.876 -7.679 1.00 4.13 O ATOM 241 CB SER A 15 -18.592 2.118 -5.772 1.00 44.40 C ATOM 242 OG SER A 15 -18.246 3.275 -5.029 1.00 71.42 O ATOM 0 H SER A 15 -16.447 2.266 -6.987 1.00 72.44 H new ATOM 0 HA SER A 15 -19.083 1.619 -7.804 1.00 71.52 H new ATOM 0 HB2 SER A 15 -19.599 1.798 -5.505 1.00 44.40 H new ATOM 0 HB3 SER A 15 -17.918 1.301 -5.514 1.00 44.40 H new ATOM 0 HG SER A 15 -17.270 3.345 -4.968 1.00 71.42 H new ATOM 248 N GLY A 16 -18.293 4.754 -7.760 1.00 11.54 N ATOM 249 CA GLY A 16 -18.777 6.089 -8.062 1.00 61.33 C ATOM 250 C GLY A 16 -18.520 6.486 -9.503 1.00 30.35 C ATOM 251 O GLY A 16 -19.303 7.225 -10.100 1.00 22.24 O ATOM 0 H GLY A 16 -17.279 4.671 -7.693 1.00 11.54 H new ATOM 0 HA2 GLY A 16 -19.847 6.139 -7.860 1.00 61.33 H new ATOM 0 HA3 GLY A 16 -18.294 6.806 -7.399 1.00 61.33 H new ATOM 255 N VAL A 17 -17.419 5.995 -10.063 1.00 3.25 N ATOM 256 CA VAL A 17 -17.060 6.304 -11.442 1.00 20.53 C ATOM 257 C VAL A 17 -18.191 5.941 -12.398 1.00 1.42 C ATOM 258 O VAL A 17 -18.364 6.573 -13.440 1.00 53.41 O ATOM 259 CB VAL A 17 -15.782 5.557 -11.869 1.00 52.54 C ATOM 260 CG1 VAL A 17 -16.113 4.138 -12.306 1.00 1.35 C ATOM 261 CG2 VAL A 17 -15.071 6.314 -12.981 1.00 72.35 C ATOM 0 H VAL A 17 -16.760 5.382 -9.583 1.00 3.25 H new ATOM 0 HA VAL A 17 -16.878 7.378 -11.490 1.00 20.53 H new ATOM 0 HB VAL A 17 -15.111 5.500 -11.012 1.00 52.54 H new ATOM 0 HG11 VAL A 17 -15.198 3.626 -12.604 1.00 1.35 H new ATOM 0 HG12 VAL A 17 -16.576 3.601 -11.478 1.00 1.35 H new ATOM 0 HG13 VAL A 17 -16.803 4.169 -13.150 1.00 1.35 H new ATOM 0 HG21 VAL A 17 -14.170 5.773 -13.271 1.00 72.35 H new ATOM 0 HG22 VAL A 17 -15.734 6.403 -13.842 1.00 72.35 H new ATOM 0 HG23 VAL A 17 -14.799 7.309 -12.628 1.00 72.35 H new ATOM 271 N LYS A 18 -18.960 4.920 -12.036 1.00 64.22 N ATOM 272 CA LYS A 18 -20.076 4.473 -12.860 1.00 75.20 C ATOM 273 C LYS A 18 -21.171 5.534 -12.915 1.00 62.01 C ATOM 274 O LYS A 18 -22.031 5.506 -13.794 1.00 70.54 O ATOM 275 CB LYS A 18 -20.648 3.163 -12.313 1.00 14.01 C ATOM 276 CG LYS A 18 -21.927 2.722 -13.004 1.00 61.12 C ATOM 277 CD LYS A 18 -22.457 1.423 -12.420 1.00 13.40 C ATOM 278 CE LYS A 18 -23.263 1.670 -11.154 1.00 1.04 C ATOM 279 NZ LYS A 18 -24.617 1.055 -11.229 1.00 22.41 N ATOM 0 H LYS A 18 -18.830 4.386 -11.177 1.00 64.22 H new ATOM 0 HA LYS A 18 -19.705 4.306 -13.871 1.00 75.20 H new ATOM 0 HB2 LYS A 18 -19.899 2.378 -12.417 1.00 14.01 H new ATOM 0 HB3 LYS A 18 -20.842 3.278 -11.247 1.00 14.01 H new ATOM 0 HG2 LYS A 18 -22.682 3.501 -12.905 1.00 61.12 H new ATOM 0 HG3 LYS A 18 -21.740 2.593 -14.070 1.00 61.12 H new ATOM 0 HD2 LYS A 18 -23.081 0.919 -13.158 1.00 13.40 H new ATOM 0 HD3 LYS A 18 -21.624 0.756 -12.198 1.00 13.40 H new ATOM 0 HE2 LYS A 18 -22.726 1.263 -10.297 1.00 1.04 H new ATOM 0 HE3 LYS A 18 -23.360 2.743 -10.989 1.00 1.04 H new ATOM 0 HZ1 LYS A 18 -25.134 1.246 -10.347 1.00 22.41 H new ATOM 0 HZ2 LYS A 18 -25.139 1.461 -12.032 1.00 22.41 H new ATOM 0 HZ3 LYS A 18 -24.525 0.028 -11.361 1.00 22.41 H new ATOM 293 N GLU A 19 -21.130 6.469 -11.971 1.00 13.10 N ATOM 294 CA GLU A 19 -22.119 7.539 -11.914 1.00 1.40 C ATOM 295 C GLU A 19 -22.097 8.369 -13.194 1.00 41.24 C ATOM 296 O GLU A 19 -23.141 8.653 -13.782 1.00 42.41 O ATOM 297 CB GLU A 19 -21.859 8.440 -10.705 1.00 3.31 C ATOM 298 CG GLU A 19 -22.757 9.665 -10.654 1.00 31.44 C ATOM 299 CD GLU A 19 -22.428 10.581 -9.491 1.00 54.11 C ATOM 300 OE1 GLU A 19 -21.319 10.454 -8.932 1.00 1.13 O ATOM 301 OE2 GLU A 19 -23.280 11.424 -9.141 1.00 2.55 O ATOM 0 H GLU A 19 -20.424 6.507 -11.236 1.00 13.10 H new ATOM 0 HA GLU A 19 -23.104 7.083 -11.814 1.00 1.40 H new ATOM 0 HB2 GLU A 19 -21.999 7.859 -9.793 1.00 3.31 H new ATOM 0 HB3 GLU A 19 -20.818 8.763 -10.721 1.00 3.31 H new ATOM 0 HG2 GLU A 19 -22.662 10.220 -11.587 1.00 31.44 H new ATOM 0 HG3 GLU A 19 -23.797 9.346 -10.578 1.00 31.44 H new ATOM 308 N LYS A 20 -20.899 8.756 -13.621 1.00 75.33 N ATOM 309 CA LYS A 20 -20.739 9.552 -14.832 1.00 3.31 C ATOM 310 C LYS A 20 -20.329 8.675 -16.010 1.00 72.34 C ATOM 311 O LYS A 20 -20.684 8.952 -17.156 1.00 12.15 O ATOM 312 CB LYS A 20 -19.693 10.648 -14.611 1.00 14.10 C ATOM 313 CG LYS A 20 -19.901 11.438 -13.330 1.00 74.42 C ATOM 314 CD LYS A 20 -21.190 12.241 -13.374 1.00 13.15 C ATOM 315 CE LYS A 20 -21.058 13.458 -14.276 1.00 54.13 C ATOM 316 NZ LYS A 20 -21.585 14.690 -13.627 1.00 14.22 N ATOM 0 H LYS A 20 -20.025 8.531 -13.146 1.00 75.33 H new ATOM 0 HA LYS A 20 -21.699 10.014 -15.063 1.00 3.31 H new ATOM 0 HB2 LYS A 20 -18.702 10.194 -14.591 1.00 14.10 H new ATOM 0 HB3 LYS A 20 -19.713 11.334 -15.458 1.00 14.10 H new ATOM 0 HG2 LYS A 20 -19.925 10.756 -12.480 1.00 74.42 H new ATOM 0 HG3 LYS A 20 -19.057 12.110 -13.175 1.00 74.42 H new ATOM 0 HD2 LYS A 20 -22.002 11.608 -13.732 1.00 13.15 H new ATOM 0 HD3 LYS A 20 -21.455 12.561 -12.366 1.00 13.15 H new ATOM 0 HE2 LYS A 20 -20.010 13.605 -14.536 1.00 54.13 H new ATOM 0 HE3 LYS A 20 -21.596 13.280 -15.207 1.00 54.13 H new ATOM 0 HZ1 LYS A 20 -21.477 15.497 -14.274 1.00 14.22 H new ATOM 0 HZ2 LYS A 20 -22.592 14.560 -13.401 1.00 14.22 H new ATOM 0 HZ3 LYS A 20 -21.055 14.875 -12.751 1.00 14.22 H new ATOM 330 N MET A 21 -19.582 7.614 -15.721 1.00 43.52 N ATOM 331 CA MET A 21 -19.127 6.695 -16.758 1.00 21.03 C ATOM 332 C MET A 21 -20.311 6.037 -17.459 1.00 12.32 C ATOM 333 O MET A 21 -20.637 6.374 -18.597 1.00 53.22 O ATOM 334 CB MET A 21 -18.217 5.623 -16.155 1.00 3.21 C ATOM 335 CG MET A 21 -17.937 4.463 -17.097 1.00 12.32 C ATOM 336 SD MET A 21 -16.925 3.179 -16.336 1.00 51.34 S ATOM 337 CE MET A 21 -15.647 2.978 -17.575 1.00 2.13 C ATOM 0 H MET A 21 -19.279 7.370 -14.778 1.00 43.52 H new ATOM 0 HA MET A 21 -18.564 7.268 -17.495 1.00 21.03 H new ATOM 0 HB2 MET A 21 -17.271 6.082 -15.866 1.00 3.21 H new ATOM 0 HB3 MET A 21 -18.677 5.238 -15.245 1.00 3.21 H new ATOM 0 HG2 MET A 21 -18.882 4.029 -17.424 1.00 12.32 H new ATOM 0 HG3 MET A 21 -17.433 4.837 -17.988 1.00 12.32 H new ATOM 0 HE1 MET A 21 -14.941 2.214 -17.249 1.00 2.13 H new ATOM 0 HE2 MET A 21 -16.100 2.674 -18.519 1.00 2.13 H new ATOM 0 HE3 MET A 21 -15.122 3.923 -17.712 1.00 2.13 H new ATOM 347 N LYS A 22 -20.952 5.097 -16.772 1.00 43.05 N ATOM 348 CA LYS A 22 -22.101 4.392 -17.328 1.00 44.13 C ATOM 349 C LYS A 22 -23.132 5.376 -17.871 1.00 32.11 C ATOM 350 O LYS A 22 -23.877 5.060 -18.798 1.00 44.51 O ATOM 351 CB LYS A 22 -22.742 3.500 -16.263 1.00 0.11 C ATOM 352 CG LYS A 22 -24.063 2.889 -16.696 1.00 72.12 C ATOM 353 CD LYS A 22 -24.177 1.438 -16.259 1.00 45.10 C ATOM 354 CE LYS A 22 -25.614 0.946 -16.328 1.00 70.22 C ATOM 355 NZ LYS A 22 -25.919 -0.029 -15.245 1.00 20.51 N ATOM 0 H LYS A 22 -20.695 4.806 -15.829 1.00 43.05 H new ATOM 0 HA LYS A 22 -21.751 3.769 -18.151 1.00 44.13 H new ATOM 0 HB2 LYS A 22 -22.048 2.700 -16.006 1.00 0.11 H new ATOM 0 HB3 LYS A 22 -22.902 4.086 -15.358 1.00 0.11 H new ATOM 0 HG2 LYS A 22 -24.887 3.463 -16.272 1.00 72.12 H new ATOM 0 HG3 LYS A 22 -24.156 2.952 -17.780 1.00 72.12 H new ATOM 0 HD2 LYS A 22 -23.547 0.815 -16.894 1.00 45.10 H new ATOM 0 HD3 LYS A 22 -23.804 1.334 -15.240 1.00 45.10 H new ATOM 0 HE2 LYS A 22 -26.293 1.796 -16.253 1.00 70.22 H new ATOM 0 HE3 LYS A 22 -25.792 0.480 -17.297 1.00 70.22 H new ATOM 0 HZ1 LYS A 22 -26.908 -0.340 -15.327 1.00 20.51 H new ATOM 0 HZ2 LYS A 22 -25.289 -0.852 -15.331 1.00 20.51 H new ATOM 0 HZ3 LYS A 22 -25.774 0.423 -14.320 1.00 20.51 H new ATOM 369 N ASN A 23 -23.169 6.570 -17.287 1.00 72.54 N ATOM 370 CA ASN A 23 -24.109 7.600 -17.714 1.00 32.14 C ATOM 371 C ASN A 23 -23.720 8.160 -19.078 1.00 40.42 C ATOM 372 O ASN A 23 -24.538 8.209 -19.997 1.00 1.52 O ATOM 373 CB ASN A 23 -24.163 8.729 -16.682 1.00 64.14 C ATOM 374 CG ASN A 23 -25.278 9.717 -16.964 1.00 70.02 C ATOM 375 OD1 ASN A 23 -25.527 10.078 -18.115 1.00 22.23 O ATOM 376 ND2 ASN A 23 -25.956 10.160 -15.912 1.00 21.34 N ATOM 0 H ASN A 23 -22.559 6.848 -16.518 1.00 72.54 H new ATOM 0 HA ASN A 23 -25.096 7.145 -17.797 1.00 32.14 H new ATOM 0 HB2 ASN A 23 -24.301 8.303 -15.688 1.00 64.14 H new ATOM 0 HB3 ASN A 23 -23.209 9.255 -16.673 1.00 64.14 H new ATOM 0 HD21 ASN A 23 -26.718 10.826 -16.040 1.00 21.34 H new ATOM 0 HD22 ASN A 23 -25.715 9.834 -14.976 1.00 21.34 H new ATOM 383 N SER A 24 -22.465 8.582 -19.203 1.00 35.50 N ATOM 384 CA SER A 24 -21.968 9.142 -20.454 1.00 70.41 C ATOM 385 C SER A 24 -21.903 8.072 -21.540 1.00 51.12 C ATOM 386 O SER A 24 -21.264 8.261 -22.574 1.00 5.14 O ATOM 387 CB SER A 24 -20.583 9.758 -20.246 1.00 54.44 C ATOM 388 OG SER A 24 -20.680 11.039 -19.648 1.00 53.43 O ATOM 0 H SER A 24 -21.775 8.546 -18.453 1.00 35.50 H new ATOM 0 HA SER A 24 -22.660 9.920 -20.776 1.00 70.41 H new ATOM 0 HB2 SER A 24 -19.981 9.103 -19.616 1.00 54.44 H new ATOM 0 HB3 SER A 24 -20.069 9.838 -21.204 1.00 54.44 H new ATOM 0 HG SER A 24 -19.782 11.411 -19.524 1.00 53.43 H new TER 394 SER A 24