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 Set 1.1: A 9 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -111:sc= -2.3 (180deg=-4.17!) USER MOD Single : A 8 SER OG : rot -75:sc= 0.0669 USER MOD Single : A 11 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= -0.311 K(o=-0.31,f=-2.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.095 1.260 0.434 1.00 4.34 N ATOM 2 CA GLY A 1 1.804 0.366 -0.671 1.00 43.41 C ATOM 3 C GLY A 1 1.199 1.090 -1.857 1.00 74.45 C ATOM 4 O GLY A 1 -0.020 1.239 -1.946 1.00 12.25 O ATOM 0 H1 GLY A 1 2.507 0.718 1.220 1.00 4.34 H new ATOM 0 H2 GLY A 1 2.771 1.987 0.124 1.00 4.34 H new ATOM 0 H3 GLY A 1 1.216 1.717 0.752 1.00 4.34 H new ATOM 0 HA2 GLY A 1 2.722 -0.132 -0.983 1.00 43.41 H new ATOM 0 HA3 GLY A 1 1.118 -0.411 -0.335 1.00 43.41 H new ATOM 8 N ARG A 2 2.051 1.541 -2.772 1.00 21.04 N ATOM 9 CA ARG A 2 1.593 2.255 -3.957 1.00 52.31 C ATOM 10 C ARG A 2 0.606 1.408 -4.755 1.00 22.21 C ATOM 11 O ARG A 2 -0.199 1.932 -5.523 1.00 42.24 O ATOM 12 CB ARG A 2 2.782 2.638 -4.839 1.00 43.54 C ATOM 13 CG ARG A 2 3.540 1.443 -5.392 1.00 65.15 C ATOM 14 CD ARG A 2 4.860 1.235 -4.665 1.00 75.40 C ATOM 15 NE ARG A 2 5.722 2.410 -4.748 1.00 50.20 N ATOM 16 CZ ARG A 2 6.889 2.511 -4.122 1.00 64.12 C ATOM 17 NH1 ARG A 2 7.331 1.511 -3.372 1.00 5.21 N ATOM 18 NH2 ARG A 2 7.617 3.613 -4.247 1.00 4.31 N ATOM 0 H ARG A 2 3.063 1.424 -2.715 1.00 21.04 H new ATOM 0 HA ARG A 2 1.085 3.162 -3.630 1.00 52.31 H new ATOM 0 HB2 ARG A 2 2.426 3.248 -5.669 1.00 43.54 H new ATOM 0 HB3 ARG A 2 3.468 3.257 -4.261 1.00 43.54 H new ATOM 0 HG2 ARG A 2 2.927 0.547 -5.298 1.00 65.15 H new ATOM 0 HG3 ARG A 2 3.728 1.591 -6.455 1.00 65.15 H new ATOM 0 HD2 ARG A 2 4.664 1.002 -3.618 1.00 75.40 H new ATOM 0 HD3 ARG A 2 5.377 0.375 -5.091 1.00 75.40 H new ATOM 0 HE ARG A 2 5.411 3.197 -5.318 1.00 50.20 H new ATOM 0 HH11 ARG A 2 6.774 0.662 -3.275 1.00 5.21 H new ATOM 0 HH12 ARG A 2 8.228 1.591 -2.892 1.00 5.21 H new ATOM 0 HH21 ARG A 2 7.281 4.384 -4.824 1.00 4.31 H new ATOM 0 HH22 ARG A 2 8.513 3.690 -3.766 1.00 4.31 H new ATOM 32 N GLY A 3 0.676 0.093 -4.567 1.00 15.32 N ATOM 33 CA GLY A 3 -0.216 -0.806 -5.276 1.00 50.30 C ATOM 34 C GLY A 3 -1.240 -1.448 -4.361 1.00 50.32 C ATOM 35 O GLY A 3 -2.378 -1.688 -4.764 1.00 71.34 O ATOM 0 H GLY A 3 1.334 -0.365 -3.937 1.00 15.32 H new ATOM 0 HA2 GLY A 3 -0.731 -0.256 -6.063 1.00 50.30 H new ATOM 0 HA3 GLY A 3 0.370 -1.585 -5.763 1.00 50.30 H new ATOM 39 N ARG A 4 -0.835 -1.728 -3.127 1.00 13.53 N ATOM 40 CA ARG A 4 -1.725 -2.349 -2.153 1.00 54.52 C ATOM 41 C ARG A 4 -2.837 -1.387 -1.742 1.00 25.14 C ATOM 42 O ARG A 4 -3.938 -1.810 -1.392 1.00 61.24 O ATOM 43 CB ARG A 4 -0.937 -2.792 -0.919 1.00 41.25 C ATOM 44 CG ARG A 4 0.208 -3.740 -1.237 1.00 10.14 C ATOM 45 CD ARG A 4 0.420 -4.751 -0.120 1.00 54.33 C ATOM 46 NE ARG A 4 0.201 -6.121 -0.574 1.00 71.43 N ATOM 47 CZ ARG A 4 1.035 -6.771 -1.379 1.00 11.02 C ATOM 48 NH1 ARG A 4 2.137 -6.178 -1.815 1.00 44.31 N ATOM 49 NH2 ARG A 4 0.767 -8.017 -1.748 1.00 31.00 N ATOM 0 H ARG A 4 0.104 -1.535 -2.778 1.00 13.53 H new ATOM 0 HA ARG A 4 -2.178 -3.224 -2.619 1.00 54.52 H new ATOM 0 HB2 ARG A 4 -0.539 -1.910 -0.416 1.00 41.25 H new ATOM 0 HB3 ARG A 4 -1.617 -3.278 -0.219 1.00 41.25 H new ATOM 0 HG2 ARG A 4 -0.001 -4.265 -2.169 1.00 10.14 H new ATOM 0 HG3 ARG A 4 1.123 -3.168 -1.391 1.00 10.14 H new ATOM 0 HD2 ARG A 4 1.434 -4.655 0.268 1.00 54.33 H new ATOM 0 HD3 ARG A 4 -0.259 -4.529 0.704 1.00 54.33 H new ATOM 0 HE ARG A 4 -0.638 -6.606 -0.256 1.00 71.43 H new ATOM 0 HH11 ARG A 4 2.347 -5.221 -1.533 1.00 44.31 H new ATOM 0 HH12 ARG A 4 2.776 -6.679 -2.433 1.00 44.31 H new ATOM 0 HH21 ARG A 4 -0.080 -8.477 -1.414 1.00 31.00 H new ATOM 0 HH22 ARG A 4 1.408 -8.515 -2.366 1.00 31.00 H new ATOM 63 N GLU A 5 -2.538 -0.092 -1.785 1.00 71.42 N ATOM 64 CA GLU A 5 -3.512 0.928 -1.415 1.00 41.13 C ATOM 65 C GLU A 5 -4.325 1.370 -2.629 1.00 22.31 C ATOM 66 O GLU A 5 -5.349 2.040 -2.494 1.00 22.23 O ATOM 67 CB GLU A 5 -2.807 2.135 -0.793 1.00 52.30 C ATOM 68 CG GLU A 5 -3.732 3.031 0.014 1.00 31.54 C ATOM 69 CD GLU A 5 -2.983 3.905 1.001 1.00 41.12 C ATOM 70 OE1 GLU A 5 -2.037 4.602 0.578 1.00 55.44 O ATOM 71 OE2 GLU A 5 -3.343 3.892 2.197 1.00 42.03 O ATOM 0 H GLU A 5 -1.631 0.275 -2.072 1.00 71.42 H new ATOM 0 HA GLU A 5 -4.193 0.495 -0.682 1.00 41.13 H new ATOM 0 HB2 GLU A 5 -2.002 1.782 -0.148 1.00 52.30 H new ATOM 0 HB3 GLU A 5 -2.345 2.724 -1.586 1.00 52.30 H new ATOM 0 HG2 GLU A 5 -4.303 3.664 -0.666 1.00 31.54 H new ATOM 0 HG3 GLU A 5 -4.450 2.414 0.553 1.00 31.54 H new ATOM 78 N PHE A 6 -3.861 0.990 -3.815 1.00 24.33 N ATOM 79 CA PHE A 6 -4.543 1.347 -5.053 1.00 43.20 C ATOM 80 C PHE A 6 -5.642 0.341 -5.378 1.00 72.55 C ATOM 81 O PHE A 6 -6.728 0.713 -5.822 1.00 0.21 O ATOM 82 CB PHE A 6 -3.543 1.419 -6.209 1.00 25.52 C ATOM 83 CG PHE A 6 -4.190 1.609 -7.551 1.00 2.03 C ATOM 84 CD1 PHE A 6 -4.520 2.877 -8.002 1.00 21.23 C ATOM 85 CD2 PHE A 6 -4.469 0.520 -8.361 1.00 5.11 C ATOM 86 CE1 PHE A 6 -5.115 3.056 -9.236 1.00 73.33 C ATOM 87 CE2 PHE A 6 -5.063 0.693 -9.596 1.00 73.25 C ATOM 88 CZ PHE A 6 -5.388 1.962 -10.034 1.00 72.01 C ATOM 0 H PHE A 6 -3.015 0.435 -3.945 1.00 24.33 H new ATOM 0 HA PHE A 6 -5.001 2.327 -4.917 1.00 43.20 H new ATOM 0 HB2 PHE A 6 -2.850 2.241 -6.029 1.00 25.52 H new ATOM 0 HB3 PHE A 6 -2.953 0.503 -6.226 1.00 25.52 H new ATOM 0 HD1 PHE A 6 -4.310 3.736 -7.382 1.00 21.23 H new ATOM 0 HD2 PHE A 6 -4.219 -0.475 -8.023 1.00 5.11 H new ATOM 0 HE1 PHE A 6 -5.366 4.050 -9.576 1.00 73.33 H new ATOM 0 HE2 PHE A 6 -5.273 -0.164 -10.219 1.00 73.25 H new ATOM 0 HZ PHE A 6 -5.855 2.099 -10.998 1.00 72.01 H new ATOM 98 N MET A 7 -5.352 -0.937 -5.155 1.00 45.12 N ATOM 99 CA MET A 7 -6.315 -1.998 -5.424 1.00 13.21 C ATOM 100 C MET A 7 -7.609 -1.767 -4.649 1.00 5.34 C ATOM 101 O MET A 7 -8.703 -1.870 -5.203 1.00 44.43 O ATOM 102 CB MET A 7 -5.723 -3.360 -5.056 1.00 41.40 C ATOM 103 CG MET A 7 -5.189 -3.426 -3.635 1.00 5.25 C ATOM 104 SD MET A 7 -4.263 -4.939 -3.310 1.00 45.44 S ATOM 105 CE MET A 7 -2.958 -4.805 -4.531 1.00 32.23 C ATOM 0 H MET A 7 -4.457 -1.263 -4.789 1.00 45.12 H new ATOM 0 HA MET A 7 -6.543 -1.985 -6.490 1.00 13.21 H new ATOM 0 HB2 MET A 7 -6.488 -4.126 -5.184 1.00 41.40 H new ATOM 0 HB3 MET A 7 -4.916 -3.596 -5.750 1.00 41.40 H new ATOM 0 HG2 MET A 7 -4.546 -2.565 -3.452 1.00 5.25 H new ATOM 0 HG3 MET A 7 -6.021 -3.357 -2.935 1.00 5.25 H new ATOM 0 HE1 MET A 7 -3.097 -5.567 -5.297 1.00 32.23 H new ATOM 0 HE2 MET A 7 -2.990 -3.818 -4.991 1.00 32.23 H new ATOM 0 HE3 MET A 7 -1.992 -4.948 -4.048 1.00 32.23 H new ATOM 115 N SER A 8 -7.475 -1.454 -3.364 1.00 31.35 N ATOM 116 CA SER A 8 -8.634 -1.213 -2.511 1.00 45.24 C ATOM 117 C SER A 8 -9.355 0.066 -2.925 1.00 51.22 C ATOM 118 O SER A 8 -10.568 0.069 -3.131 1.00 21.42 O ATOM 119 CB SER A 8 -8.204 -1.118 -1.046 1.00 33.40 C ATOM 120 OG SER A 8 -9.327 -0.973 -0.194 1.00 74.10 O ATOM 0 H SER A 8 -6.576 -1.361 -2.891 1.00 31.35 H new ATOM 0 HA SER A 8 -9.321 -2.051 -2.627 1.00 45.24 H new ATOM 0 HB2 SER A 8 -7.646 -2.012 -0.769 1.00 33.40 H new ATOM 0 HB3 SER A 8 -7.532 -0.270 -0.915 1.00 33.40 H new ATOM 0 HG SER A 8 -9.671 -0.057 -0.259 1.00 74.10 H new ATOM 126 N ASN A 9 -8.599 1.152 -3.045 1.00 43.51 N ATOM 127 CA ASN A 9 -9.165 2.439 -3.434 1.00 0.13 C ATOM 128 C ASN A 9 -9.876 2.336 -4.780 1.00 12.14 C ATOM 129 O ASN A 9 -10.914 2.964 -4.996 1.00 5.13 O ATOM 130 CB ASN A 9 -8.067 3.503 -3.504 1.00 72.53 C ATOM 131 CG ASN A 9 -8.605 4.863 -3.902 1.00 14.52 C ATOM 132 OD1 ASN A 9 -9.507 5.399 -3.257 1.00 2.41 O ATOM 133 ND2 ASN A 9 -8.054 5.429 -4.969 1.00 44.01 N ATOM 0 H ASN A 9 -7.593 1.167 -2.879 1.00 43.51 H new ATOM 0 HA ASN A 9 -9.895 2.730 -2.679 1.00 0.13 H new ATOM 0 HB2 ASN A 9 -7.576 3.579 -2.534 1.00 72.53 H new ATOM 0 HB3 ASN A 9 -7.308 3.191 -4.222 1.00 72.53 H new ATOM 0 HD21 ASN A 9 -8.376 6.344 -5.284 1.00 44.01 H new ATOM 0 HD22 ASN A 9 -7.309 4.949 -5.474 1.00 44.01 H new ATOM 140 N LEU A 10 -9.312 1.540 -5.681 1.00 51.00 N ATOM 141 CA LEU A 10 -9.892 1.353 -7.007 1.00 10.44 C ATOM 142 C LEU A 10 -11.379 1.027 -6.909 1.00 41.34 C ATOM 143 O LEU A 10 -12.225 1.790 -7.377 1.00 61.44 O ATOM 144 CB LEU A 10 -9.161 0.236 -7.752 1.00 63.31 C ATOM 145 CG LEU A 10 -9.460 0.118 -9.247 1.00 13.11 C ATOM 146 CD1 LEU A 10 -8.450 0.915 -10.058 1.00 73.30 C ATOM 147 CD2 LEU A 10 -9.461 -1.341 -9.677 1.00 62.55 C ATOM 0 H LEU A 10 -8.454 1.013 -5.518 1.00 51.00 H new ATOM 0 HA LEU A 10 -9.779 2.285 -7.561 1.00 10.44 H new ATOM 0 HB2 LEU A 10 -8.088 0.385 -7.627 1.00 63.31 H new ATOM 0 HB3 LEU A 10 -9.409 -0.713 -7.276 1.00 63.31 H new ATOM 0 HG LEU A 10 -10.451 0.531 -9.434 1.00 13.11 H new ATOM 0 HD11 LEU A 10 -8.679 0.819 -11.119 1.00 73.30 H new ATOM 0 HD12 LEU A 10 -8.499 1.965 -9.770 1.00 73.30 H new ATOM 0 HD13 LEU A 10 -7.447 0.533 -9.867 1.00 73.30 H new ATOM 0 HD21 LEU A 10 -9.676 -1.406 -10.744 1.00 62.55 H new ATOM 0 HD22 LEU A 10 -8.484 -1.780 -9.476 1.00 62.55 H new ATOM 0 HD23 LEU A 10 -10.224 -1.884 -9.120 1.00 62.55 H new ATOM 159 N LYS A 11 -11.691 -0.110 -6.297 1.00 11.32 N ATOM 160 CA LYS A 11 -13.076 -0.536 -6.134 1.00 62.40 C ATOM 161 C LYS A 11 -13.890 0.526 -5.403 1.00 53.11 C ATOM 162 O LYS A 11 -15.077 0.706 -5.674 1.00 31.43 O ATOM 163 CB LYS A 11 -13.137 -1.859 -5.366 1.00 5.31 C ATOM 164 CG LYS A 11 -14.108 -2.863 -5.960 1.00 73.34 C ATOM 165 CD LYS A 11 -13.844 -4.268 -5.444 1.00 41.31 C ATOM 166 CE LYS A 11 -14.151 -4.382 -3.959 1.00 22.52 C ATOM 167 NZ LYS A 11 -14.931 -5.612 -3.647 1.00 50.00 N ATOM 0 H LYS A 11 -11.003 -0.753 -5.905 1.00 11.32 H new ATOM 0 HA LYS A 11 -13.505 -0.678 -7.126 1.00 62.40 H new ATOM 0 HB2 LYS A 11 -12.141 -2.301 -5.341 1.00 5.31 H new ATOM 0 HB3 LYS A 11 -13.423 -1.657 -4.334 1.00 5.31 H new ATOM 0 HG2 LYS A 11 -15.129 -2.571 -5.716 1.00 73.34 H new ATOM 0 HG3 LYS A 11 -14.024 -2.852 -7.047 1.00 73.34 H new ATOM 0 HD2 LYS A 11 -14.454 -4.981 -5.999 1.00 41.31 H new ATOM 0 HD3 LYS A 11 -12.802 -4.533 -5.623 1.00 41.31 H new ATOM 0 HE2 LYS A 11 -13.218 -4.390 -3.395 1.00 22.52 H new ATOM 0 HE3 LYS A 11 -14.711 -3.505 -3.635 1.00 22.52 H new ATOM 0 HZ1 LYS A 11 -15.120 -5.653 -2.625 1.00 50.00 H new ATOM 0 HZ2 LYS A 11 -15.832 -5.592 -4.165 1.00 50.00 H new ATOM 0 HZ3 LYS A 11 -14.386 -6.450 -3.932 1.00 50.00 H new ATOM 181 N GLU A 12 -13.244 1.228 -4.477 1.00 41.14 N ATOM 182 CA GLU A 12 -13.910 2.273 -3.709 1.00 2.21 C ATOM 183 C GLU A 12 -14.328 3.430 -4.612 1.00 73.21 C ATOM 184 O GLU A 12 -15.318 4.112 -4.348 1.00 54.31 O ATOM 185 CB GLU A 12 -12.990 2.786 -2.599 1.00 23.41 C ATOM 186 CG GLU A 12 -12.759 1.778 -1.486 1.00 31.43 C ATOM 187 CD GLU A 12 -11.836 2.304 -0.404 1.00 64.22 C ATOM 188 OE1 GLU A 12 -11.718 3.540 -0.273 1.00 75.00 O ATOM 189 OE2 GLU A 12 -11.230 1.478 0.311 1.00 11.43 O ATOM 0 H GLU A 12 -12.261 1.092 -4.241 1.00 41.14 H new ATOM 0 HA GLU A 12 -14.805 1.843 -3.260 1.00 2.21 H new ATOM 0 HB2 GLU A 12 -12.029 3.062 -3.033 1.00 23.41 H new ATOM 0 HB3 GLU A 12 -13.419 3.693 -2.173 1.00 23.41 H new ATOM 0 HG2 GLU A 12 -13.717 1.508 -1.041 1.00 31.43 H new ATOM 0 HG3 GLU A 12 -12.335 0.867 -1.908 1.00 31.43 H new ATOM 196 N LYS A 13 -13.566 3.645 -5.679 1.00 75.23 N ATOM 197 CA LYS A 13 -13.856 4.717 -6.623 1.00 54.54 C ATOM 198 C LYS A 13 -14.781 4.229 -7.734 1.00 44.44 C ATOM 199 O LYS A 13 -15.682 4.949 -8.167 1.00 33.44 O ATOM 200 CB LYS A 13 -12.558 5.259 -7.226 1.00 72.13 C ATOM 201 CG LYS A 13 -12.544 6.769 -7.384 1.00 54.50 C ATOM 202 CD LYS A 13 -12.259 7.465 -6.064 1.00 13.44 C ATOM 203 CE LYS A 13 -10.817 7.943 -5.985 1.00 74.12 C ATOM 204 NZ LYS A 13 -10.458 8.398 -4.614 1.00 3.23 N ATOM 0 H LYS A 13 -12.742 3.090 -5.911 1.00 75.23 H new ATOM 0 HA LYS A 13 -14.359 5.518 -6.081 1.00 54.54 H new ATOM 0 HB2 LYS A 13 -11.722 4.961 -6.594 1.00 72.13 H new ATOM 0 HB3 LYS A 13 -12.401 4.799 -8.201 1.00 72.13 H new ATOM 0 HG2 LYS A 13 -11.788 7.052 -8.116 1.00 54.50 H new ATOM 0 HG3 LYS A 13 -13.506 7.104 -7.773 1.00 54.50 H new ATOM 0 HD2 LYS A 13 -12.932 8.315 -5.947 1.00 13.44 H new ATOM 0 HD3 LYS A 13 -12.462 6.781 -5.240 1.00 13.44 H new ATOM 0 HE2 LYS A 13 -10.150 7.135 -6.286 1.00 74.12 H new ATOM 0 HE3 LYS A 13 -10.666 8.760 -6.690 1.00 74.12 H new ATOM 0 HZ1 LYS A 13 -9.468 8.716 -4.602 1.00 3.23 H new ATOM 0 HZ2 LYS A 13 -11.078 9.186 -4.336 1.00 3.23 H new ATOM 0 HZ3 LYS A 13 -10.577 7.611 -3.945 1.00 3.23 H new ATOM 218 N LEU A 14 -14.552 3.003 -8.192 1.00 1.42 N ATOM 219 CA LEU A 14 -15.365 2.418 -9.252 1.00 54.20 C ATOM 220 C LEU A 14 -16.848 2.487 -8.901 1.00 73.52 C ATOM 221 O LEU A 14 -17.699 2.617 -9.781 1.00 72.51 O ATOM 222 CB LEU A 14 -14.954 0.965 -9.495 1.00 5.22 C ATOM 223 CG LEU A 14 -13.532 0.748 -10.015 1.00 1.44 C ATOM 224 CD1 LEU A 14 -13.046 -0.651 -9.672 1.00 71.55 C ATOM 225 CD2 LEU A 14 -13.472 0.984 -11.517 1.00 23.41 C ATOM 0 H LEU A 14 -13.810 2.395 -7.846 1.00 1.42 H new ATOM 0 HA LEU A 14 -15.198 2.993 -10.163 1.00 54.20 H new ATOM 0 HB2 LEU A 14 -15.065 0.416 -8.560 1.00 5.22 H new ATOM 0 HB3 LEU A 14 -15.651 0.525 -10.208 1.00 5.22 H new ATOM 0 HG LEU A 14 -12.873 1.467 -9.528 1.00 1.44 H new ATOM 0 HD11 LEU A 14 -12.033 -0.787 -10.050 1.00 71.55 H new ATOM 0 HD12 LEU A 14 -13.050 -0.783 -8.590 1.00 71.55 H new ATOM 0 HD13 LEU A 14 -13.706 -1.388 -10.130 1.00 71.55 H new ATOM 0 HD21 LEU A 14 -12.453 0.825 -11.870 1.00 23.41 H new ATOM 0 HD22 LEU A 14 -14.143 0.289 -12.022 1.00 23.41 H new ATOM 0 HD23 LEU A 14 -13.777 2.007 -11.737 1.00 23.41 H new ATOM 237 N SER A 15 -17.150 2.400 -7.610 1.00 11.14 N ATOM 238 CA SER A 15 -18.530 2.451 -7.142 1.00 75.42 C ATOM 239 C SER A 15 -19.158 3.807 -7.447 1.00 1.53 C ATOM 240 O SER A 15 -20.377 3.928 -7.564 1.00 4.33 O ATOM 241 CB SER A 15 -18.593 2.173 -5.639 1.00 4.11 C ATOM 242 OG SER A 15 -19.853 2.539 -5.104 1.00 42.43 O ATOM 0 H SER A 15 -16.457 2.294 -6.869 1.00 11.14 H new ATOM 0 HA SER A 15 -19.094 1.682 -7.670 1.00 75.42 H new ATOM 0 HB2 SER A 15 -18.410 1.115 -5.454 1.00 4.11 H new ATOM 0 HB3 SER A 15 -17.804 2.727 -5.130 1.00 4.11 H new ATOM 0 HG SER A 15 -19.868 2.350 -4.143 1.00 42.43 H new ATOM 248 N GLY A 16 -18.314 4.828 -7.574 1.00 34.51 N ATOM 249 CA GLY A 16 -18.803 6.163 -7.863 1.00 74.24 C ATOM 250 C GLY A 16 -18.566 6.567 -9.305 1.00 14.21 C ATOM 251 O GLY A 16 -19.383 7.268 -9.903 1.00 61.01 O ATOM 0 H GLY A 16 -17.301 4.753 -7.482 1.00 34.51 H new ATOM 0 HA2 GLY A 16 -19.870 6.211 -7.646 1.00 74.24 H new ATOM 0 HA3 GLY A 16 -18.311 6.878 -7.203 1.00 74.24 H new ATOM 255 N VAL A 17 -17.444 6.126 -9.865 1.00 14.22 N ATOM 256 CA VAL A 17 -17.102 6.447 -11.245 1.00 65.22 C ATOM 257 C VAL A 17 -18.239 6.083 -12.193 1.00 30.13 C ATOM 258 O VAL A 17 -18.390 6.681 -13.258 1.00 54.40 O ATOM 259 CB VAL A 17 -15.822 5.713 -11.691 1.00 15.43 C ATOM 260 CG1 VAL A 17 -16.150 4.303 -12.157 1.00 53.10 C ATOM 261 CG2 VAL A 17 -15.115 6.495 -12.787 1.00 41.30 C ATOM 0 H VAL A 17 -16.757 5.546 -9.384 1.00 14.22 H new ATOM 0 HA VAL A 17 -16.929 7.522 -11.286 1.00 65.22 H new ATOM 0 HB VAL A 17 -15.149 5.640 -10.837 1.00 15.43 H new ATOM 0 HG11 VAL A 17 -15.234 3.800 -12.468 1.00 53.10 H new ATOM 0 HG12 VAL A 17 -16.609 3.747 -11.340 1.00 53.10 H new ATOM 0 HG13 VAL A 17 -16.842 4.349 -12.998 1.00 53.10 H new ATOM 0 HG21 VAL A 17 -14.213 5.963 -13.090 1.00 41.30 H new ATOM 0 HG22 VAL A 17 -15.779 6.601 -13.645 1.00 41.30 H new ATOM 0 HG23 VAL A 17 -14.845 7.482 -12.413 1.00 41.30 H new ATOM 271 N LYS A 18 -19.038 5.098 -11.798 1.00 32.41 N ATOM 272 CA LYS A 18 -20.165 4.653 -12.610 1.00 43.32 C ATOM 273 C LYS A 18 -21.243 5.730 -12.680 1.00 71.21 C ATOM 274 O LYS A 18 -21.932 5.865 -13.690 1.00 51.35 O ATOM 275 CB LYS A 18 -20.754 3.362 -12.038 1.00 54.14 C ATOM 276 CG LYS A 18 -20.619 2.168 -12.967 1.00 53.14 C ATOM 277 CD LYS A 18 -21.767 1.189 -12.788 1.00 33.03 C ATOM 278 CE LYS A 18 -21.330 -0.240 -13.071 1.00 34.22 C ATOM 279 NZ LYS A 18 -22.362 -0.995 -13.835 1.00 51.50 N ATOM 0 H LYS A 18 -18.926 4.592 -10.920 1.00 32.41 H new ATOM 0 HA LYS A 18 -19.801 4.462 -13.620 1.00 43.32 H new ATOM 0 HB2 LYS A 18 -20.260 3.134 -11.093 1.00 54.14 H new ATOM 0 HB3 LYS A 18 -21.809 3.521 -11.816 1.00 54.14 H new ATOM 0 HG2 LYS A 18 -20.591 2.512 -14.001 1.00 53.14 H new ATOM 0 HG3 LYS A 18 -19.674 1.661 -12.774 1.00 53.14 H new ATOM 0 HD2 LYS A 18 -22.150 1.258 -11.770 1.00 33.03 H new ATOM 0 HD3 LYS A 18 -22.585 1.460 -13.456 1.00 33.03 H new ATOM 0 HE2 LYS A 18 -20.397 -0.230 -13.634 1.00 34.22 H new ATOM 0 HE3 LYS A 18 -21.129 -0.751 -12.130 1.00 34.22 H new ATOM 0 HZ1 LYS A 18 -22.026 -1.964 -14.008 1.00 51.50 H new ATOM 0 HZ2 LYS A 18 -23.245 -1.027 -13.287 1.00 51.50 H new ATOM 0 HZ3 LYS A 18 -22.536 -0.522 -14.745 1.00 51.50 H new ATOM 293 N GLU A 19 -21.382 6.493 -11.601 1.00 1.24 N ATOM 294 CA GLU A 19 -22.376 7.558 -11.542 1.00 34.04 C ATOM 295 C GLU A 19 -22.250 8.488 -12.745 1.00 5.35 C ATOM 296 O GLU A 19 -23.250 8.923 -13.316 1.00 45.30 O ATOM 297 CB GLU A 19 -22.223 8.358 -10.246 1.00 75.31 C ATOM 298 CG GLU A 19 -23.015 9.654 -10.234 1.00 54.42 C ATOM 299 CD GLU A 19 -23.225 10.197 -8.834 1.00 3.40 C ATOM 300 OE1 GLU A 19 -22.225 10.588 -8.194 1.00 74.42 O ATOM 301 OE2 GLU A 19 -24.386 10.232 -8.378 1.00 15.02 O ATOM 0 H GLU A 19 -20.819 6.394 -10.756 1.00 1.24 H new ATOM 0 HA GLU A 19 -23.364 7.099 -11.562 1.00 34.04 H new ATOM 0 HB2 GLU A 19 -22.542 7.739 -9.407 1.00 75.31 H new ATOM 0 HB3 GLU A 19 -21.168 8.585 -10.092 1.00 75.31 H new ATOM 0 HG2 GLU A 19 -22.494 10.400 -10.834 1.00 54.42 H new ATOM 0 HG3 GLU A 19 -23.984 9.487 -10.704 1.00 54.42 H new ATOM 308 N LYS A 20 -21.012 8.790 -13.124 1.00 13.15 N ATOM 309 CA LYS A 20 -20.752 9.668 -14.258 1.00 61.23 C ATOM 310 C LYS A 20 -20.462 8.858 -15.518 1.00 25.54 C ATOM 311 O LYS A 20 -20.919 9.201 -16.607 1.00 34.10 O ATOM 312 CB LYS A 20 -19.573 10.595 -13.952 1.00 72.25 C ATOM 313 CG LYS A 20 -19.084 11.375 -15.160 1.00 40.31 C ATOM 314 CD LYS A 20 -19.018 12.866 -14.871 1.00 61.34 C ATOM 315 CE LYS A 20 -20.391 13.513 -14.968 1.00 3.45 C ATOM 316 NZ LYS A 20 -20.497 14.720 -14.101 1.00 23.33 N ATOM 0 H LYS A 20 -20.173 8.439 -12.662 1.00 13.15 H new ATOM 0 HA LYS A 20 -21.644 10.270 -14.431 1.00 61.23 H new ATOM 0 HB2 LYS A 20 -19.866 11.297 -13.171 1.00 72.25 H new ATOM 0 HB3 LYS A 20 -18.749 10.002 -13.555 1.00 72.25 H new ATOM 0 HG2 LYS A 20 -18.097 11.016 -15.451 1.00 40.31 H new ATOM 0 HG3 LYS A 20 -19.750 11.196 -16.004 1.00 40.31 H new ATOM 0 HD2 LYS A 20 -18.608 13.027 -13.874 1.00 61.34 H new ATOM 0 HD3 LYS A 20 -18.338 13.345 -15.576 1.00 61.34 H new ATOM 0 HE2 LYS A 20 -20.590 13.791 -16.003 1.00 3.45 H new ATOM 0 HE3 LYS A 20 -21.154 12.790 -14.680 1.00 3.45 H new ATOM 0 HZ1 LYS A 20 -21.447 15.132 -14.195 1.00 23.33 H new ATOM 0 HZ2 LYS A 20 -20.333 14.451 -13.110 1.00 23.33 H new ATOM 0 HZ3 LYS A 20 -19.785 15.420 -14.392 1.00 23.33 H new ATOM 330 N MET A 21 -19.699 7.780 -15.360 1.00 14.21 N ATOM 331 CA MET A 21 -19.351 6.920 -16.485 1.00 21.14 C ATOM 332 C MET A 21 -20.605 6.366 -17.155 1.00 4.54 C ATOM 333 O MET A 21 -20.938 6.743 -18.278 1.00 54.22 O ATOM 334 CB MET A 21 -18.458 5.769 -16.017 1.00 33.15 C ATOM 335 CG MET A 21 -18.361 4.629 -17.018 1.00 14.24 C ATOM 336 SD MET A 21 -17.361 3.256 -16.412 1.00 55.24 S ATOM 337 CE MET A 21 -17.424 2.147 -17.817 1.00 61.22 C ATOM 0 H MET A 21 -19.311 7.482 -14.465 1.00 14.21 H new ATOM 0 HA MET A 21 -18.806 7.520 -17.214 1.00 21.14 H new ATOM 0 HB2 MET A 21 -17.458 6.154 -15.819 1.00 33.15 H new ATOM 0 HB3 MET A 21 -18.843 5.382 -15.074 1.00 33.15 H new ATOM 0 HG2 MET A 21 -19.363 4.269 -17.251 1.00 14.24 H new ATOM 0 HG3 MET A 21 -17.933 5.003 -17.948 1.00 14.24 H new ATOM 0 HE1 MET A 21 -16.850 1.247 -17.596 1.00 61.22 H new ATOM 0 HE2 MET A 21 -18.460 1.876 -18.020 1.00 61.22 H new ATOM 0 HE3 MET A 21 -17.001 2.642 -18.691 1.00 61.22 H new ATOM 347 N LYS A 22 -21.295 5.470 -16.458 1.00 55.23 N ATOM 348 CA LYS A 22 -22.513 4.865 -16.985 1.00 11.03 C ATOM 349 C LYS A 22 -23.476 5.933 -17.494 1.00 5.31 C ATOM 350 O LYS A 22 -24.245 5.696 -18.424 1.00 11.02 O ATOM 351 CB LYS A 22 -23.196 4.021 -15.906 1.00 5.35 C ATOM 352 CG LYS A 22 -24.311 3.138 -16.438 1.00 43.53 C ATOM 353 CD LYS A 22 -24.096 1.682 -16.063 1.00 72.32 C ATOM 354 CE LYS A 22 -24.746 0.745 -17.070 1.00 51.32 C ATOM 355 NZ LYS A 22 -23.808 -0.318 -17.525 1.00 3.02 N ATOM 0 H LYS A 22 -21.032 5.147 -15.527 1.00 55.23 H new ATOM 0 HA LYS A 22 -22.236 4.222 -17.821 1.00 11.03 H new ATOM 0 HB2 LYS A 22 -22.448 3.394 -15.420 1.00 5.35 H new ATOM 0 HB3 LYS A 22 -23.602 4.684 -15.142 1.00 5.35 H new ATOM 0 HG2 LYS A 22 -25.267 3.479 -16.042 1.00 43.53 H new ATOM 0 HG3 LYS A 22 -24.364 3.231 -17.523 1.00 43.53 H new ATOM 0 HD2 LYS A 22 -23.028 1.473 -16.007 1.00 72.32 H new ATOM 0 HD3 LYS A 22 -24.509 1.496 -15.072 1.00 72.32 H new ATOM 0 HE2 LYS A 22 -25.627 0.285 -16.622 1.00 51.32 H new ATOM 0 HE3 LYS A 22 -25.090 1.319 -17.931 1.00 51.32 H new ATOM 0 HZ1 LYS A 22 -24.289 -0.935 -18.210 1.00 3.02 H new ATOM 0 HZ2 LYS A 22 -22.979 0.120 -17.976 1.00 3.02 H new ATOM 0 HZ3 LYS A 22 -23.500 -0.882 -16.707 1.00 3.02 H new ATOM 369 N ASN A 23 -23.425 7.110 -16.879 1.00 11.42 N ATOM 370 CA ASN A 23 -24.292 8.216 -17.271 1.00 72.50 C ATOM 371 C ASN A 23 -23.883 8.771 -18.632 1.00 12.43 C ATOM 372 O ASN A 23 -24.697 8.850 -19.552 1.00 31.22 O ATOM 373 CB ASN A 23 -24.246 9.326 -16.219 1.00 62.32 C ATOM 374 CG ASN A 23 -25.278 10.407 -16.474 1.00 43.32 C ATOM 375 OD1 ASN A 23 -25.271 11.053 -17.523 1.00 22.54 O ATOM 376 ND2 ASN A 23 -26.172 10.610 -15.513 1.00 43.24 N ATOM 0 H ASN A 23 -22.793 7.323 -16.107 1.00 11.42 H new ATOM 0 HA ASN A 23 -25.312 7.838 -17.344 1.00 72.50 H new ATOM 0 HB2 ASN A 23 -24.412 8.894 -15.232 1.00 62.32 H new ATOM 0 HB3 ASN A 23 -23.252 9.772 -16.209 1.00 62.32 H new ATOM 0 HD21 ASN A 23 -26.891 11.325 -15.628 1.00 43.24 H new ATOM 0 HD22 ASN A 23 -26.140 10.051 -14.660 1.00 43.24 H new ATOM 383 N SER A 24 -22.616 9.155 -18.751 1.00 53.54 N ATOM 384 CA SER A 24 -22.099 9.707 -19.998 1.00 54.14 C ATOM 385 C SER A 24 -22.910 10.925 -20.431 1.00 72.21 C ATOM 386 O SER A 24 -22.531 12.063 -20.161 1.00 42.12 O ATOM 387 CB SER A 24 -22.125 8.645 -21.100 1.00 11.43 C ATOM 388 OG SER A 24 -20.812 8.276 -21.483 1.00 22.03 O ATOM 0 H SER A 24 -21.929 9.094 -18.000 1.00 53.54 H new ATOM 0 HA SER A 24 -21.069 10.020 -19.828 1.00 54.14 H new ATOM 0 HB2 SER A 24 -22.666 7.766 -20.750 1.00 11.43 H new ATOM 0 HB3 SER A 24 -22.666 9.028 -21.966 1.00 11.43 H new ATOM 0 HG SER A 24 -20.856 7.595 -22.187 1.00 22.03 H new TER 394 SER A 24