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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -128:sc= -2.73 (180deg=-4.91!) USER MOD Single : A 8 SER OG : rot -75:sc= 0.482 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -84:sc= 0.164 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= -0.476 K(o=-0.48,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00975 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.528 1.012 0.342 1.00 10.14 N ATOM 2 CA GLY A 1 2.160 0.211 -0.810 1.00 51.25 C ATOM 3 C GLY A 1 1.460 1.024 -1.882 1.00 5.22 C ATOM 4 O GLY A 1 0.235 1.142 -1.880 1.00 0.32 O ATOM 0 H1 GLY A 1 3.003 0.411 1.045 1.00 10.14 H new ATOM 0 H2 GLY A 1 3.172 1.772 0.045 1.00 10.14 H new ATOM 0 H3 GLY A 1 1.673 1.428 0.763 1.00 10.14 H new ATOM 0 HA2 GLY A 1 3.055 -0.246 -1.232 1.00 51.25 H new ATOM 0 HA3 GLY A 1 1.507 -0.601 -0.490 1.00 51.25 H new ATOM 8 N ARG A 2 2.240 1.588 -2.799 1.00 25.55 N ATOM 9 CA ARG A 2 1.688 2.396 -3.879 1.00 5.23 C ATOM 10 C ARG A 2 0.677 1.596 -4.694 1.00 52.43 C ATOM 11 O ARG A 2 -0.188 2.165 -5.359 1.00 73.21 O ATOM 12 CB ARG A 2 2.809 2.902 -4.790 1.00 33.42 C ATOM 13 CG ARG A 2 3.562 1.790 -5.503 1.00 12.42 C ATOM 14 CD ARG A 2 4.883 1.483 -4.816 1.00 20.15 C ATOM 15 NE ARG A 2 6.004 2.171 -5.451 1.00 14.13 N ATOM 16 CZ ARG A 2 7.165 2.398 -4.846 1.00 55.34 C ATOM 17 NH1 ARG A 2 7.356 1.994 -3.598 1.00 64.55 N ATOM 18 NH2 ARG A 2 8.137 3.031 -5.491 1.00 13.14 N ATOM 0 H ARG A 2 3.256 1.500 -2.815 1.00 25.55 H new ATOM 0 HA ARG A 2 1.176 3.250 -3.436 1.00 5.23 H new ATOM 0 HB2 ARG A 2 2.385 3.577 -5.533 1.00 33.42 H new ATOM 0 HB3 ARG A 2 3.514 3.484 -4.196 1.00 33.42 H new ATOM 0 HG2 ARG A 2 2.946 0.891 -5.529 1.00 12.42 H new ATOM 0 HG3 ARG A 2 3.747 2.080 -6.537 1.00 12.42 H new ATOM 0 HD2 ARG A 2 4.824 1.778 -3.768 1.00 20.15 H new ATOM 0 HD3 ARG A 2 5.060 0.408 -4.835 1.00 20.15 H new ATOM 0 HE ARG A 2 5.889 2.495 -6.411 1.00 14.13 H new ATOM 0 HH11 ARG A 2 6.611 1.508 -3.100 1.00 64.55 H new ATOM 0 HH12 ARG A 2 8.248 2.170 -3.136 1.00 64.55 H new ATOM 0 HH21 ARG A 2 7.993 3.343 -6.451 1.00 13.14 H new ATOM 0 HH22 ARG A 2 9.028 3.205 -5.026 1.00 13.14 H new ATOM 32 N GLY A 3 0.793 0.273 -4.638 1.00 71.14 N ATOM 33 CA GLY A 3 -0.117 -0.583 -5.377 1.00 30.34 C ATOM 34 C GLY A 3 -1.128 -1.267 -4.477 1.00 62.03 C ATOM 35 O GLY A 3 -2.265 -1.508 -4.882 1.00 15.34 O ATOM 0 H GLY A 3 1.500 -0.221 -4.094 1.00 71.14 H new ATOM 0 HA2 GLY A 3 -0.643 0.011 -6.124 1.00 30.34 H new ATOM 0 HA3 GLY A 3 0.456 -1.338 -5.915 1.00 30.34 H new ATOM 39 N ARG A 4 -0.712 -1.582 -3.255 1.00 32.20 N ATOM 40 CA ARG A 4 -1.589 -2.245 -2.297 1.00 61.22 C ATOM 41 C ARG A 4 -2.747 -1.335 -1.899 1.00 41.43 C ATOM 42 O ARG A 4 -3.880 -1.789 -1.743 1.00 41.41 O ATOM 43 CB ARG A 4 -0.800 -2.659 -1.053 1.00 55.41 C ATOM 44 CG ARG A 4 0.356 -3.600 -1.350 1.00 14.34 C ATOM 45 CD ARG A 4 0.598 -4.564 -0.199 1.00 21.00 C ATOM 46 NE ARG A 4 -0.248 -5.751 -0.292 1.00 42.11 N ATOM 47 CZ ARG A 4 -0.474 -6.574 0.726 1.00 51.21 C ATOM 48 NH1 ARG A 4 0.079 -6.339 1.908 1.00 64.53 N ATOM 49 NH2 ARG A 4 -1.256 -7.633 0.563 1.00 61.41 N ATOM 0 H ARG A 4 0.226 -1.389 -2.905 1.00 32.20 H new ATOM 0 HA ARG A 4 -1.998 -3.136 -2.773 1.00 61.22 H new ATOM 0 HB2 ARG A 4 -0.413 -1.765 -0.564 1.00 55.41 H new ATOM 0 HB3 ARG A 4 -1.477 -3.140 -0.347 1.00 55.41 H new ATOM 0 HG2 ARG A 4 0.144 -4.163 -2.259 1.00 14.34 H new ATOM 0 HG3 ARG A 4 1.260 -3.020 -1.537 1.00 14.34 H new ATOM 0 HD2 ARG A 4 1.646 -4.865 -0.193 1.00 21.00 H new ATOM 0 HD3 ARG A 4 0.407 -4.056 0.746 1.00 21.00 H new ATOM 0 HE ARG A 4 -0.689 -5.959 -1.188 1.00 42.11 H new ATOM 0 HH11 ARG A 4 0.680 -5.525 2.037 1.00 64.53 H new ATOM 0 HH12 ARG A 4 -0.096 -6.972 2.688 1.00 64.53 H new ATOM 0 HH21 ARG A 4 -1.684 -7.816 -0.344 1.00 61.41 H new ATOM 0 HH22 ARG A 4 -1.429 -8.264 1.345 1.00 61.41 H new ATOM 63 N GLU A 5 -2.453 -0.048 -1.737 1.00 22.42 N ATOM 64 CA GLU A 5 -3.470 0.925 -1.356 1.00 23.32 C ATOM 65 C GLU A 5 -4.223 1.433 -2.582 1.00 2.12 C ATOM 66 O GLU A 5 -5.198 2.175 -2.462 1.00 1.12 O ATOM 67 CB GLU A 5 -2.830 2.100 -0.613 1.00 71.31 C ATOM 68 CG GLU A 5 -3.809 2.882 0.246 1.00 20.04 C ATOM 69 CD GLU A 5 -4.205 2.136 1.506 1.00 73.25 C ATOM 70 OE1 GLU A 5 -3.304 1.773 2.289 1.00 22.34 O ATOM 71 OE2 GLU A 5 -5.418 1.915 1.707 1.00 51.23 O ATOM 0 H GLU A 5 -1.520 0.344 -1.864 1.00 22.42 H new ATOM 0 HA GLU A 5 -4.181 0.430 -0.694 1.00 23.32 H new ATOM 0 HB2 GLU A 5 -2.025 1.725 0.019 1.00 71.31 H new ATOM 0 HB3 GLU A 5 -2.377 2.775 -1.339 1.00 71.31 H new ATOM 0 HG2 GLU A 5 -3.363 3.838 0.519 1.00 20.04 H new ATOM 0 HG3 GLU A 5 -4.703 3.102 -0.337 1.00 20.04 H new ATOM 78 N PHE A 6 -3.763 1.029 -3.761 1.00 64.21 N ATOM 79 CA PHE A 6 -4.391 1.444 -5.010 1.00 22.10 C ATOM 80 C PHE A 6 -5.423 0.417 -5.467 1.00 41.22 C ATOM 81 O PHE A 6 -6.528 0.772 -5.875 1.00 54.20 O ATOM 82 CB PHE A 6 -3.332 1.639 -6.098 1.00 14.04 C ATOM 83 CG PHE A 6 -3.899 2.105 -7.408 1.00 62.25 C ATOM 84 CD1 PHE A 6 -4.235 3.435 -7.599 1.00 51.42 C ATOM 85 CD2 PHE A 6 -4.094 1.212 -8.450 1.00 53.41 C ATOM 86 CE1 PHE A 6 -4.757 3.866 -8.804 1.00 52.31 C ATOM 87 CE2 PHE A 6 -4.616 1.638 -9.658 1.00 23.45 C ATOM 88 CZ PHE A 6 -4.947 2.967 -9.835 1.00 25.31 C ATOM 0 H PHE A 6 -2.957 0.414 -3.878 1.00 64.21 H new ATOM 0 HA PHE A 6 -4.900 2.392 -4.835 1.00 22.10 H new ATOM 0 HB2 PHE A 6 -2.595 2.364 -5.751 1.00 14.04 H new ATOM 0 HB3 PHE A 6 -2.804 0.698 -6.253 1.00 14.04 H new ATOM 0 HD1 PHE A 6 -4.087 4.143 -6.797 1.00 51.42 H new ATOM 0 HD2 PHE A 6 -3.835 0.172 -8.317 1.00 53.41 H new ATOM 0 HE1 PHE A 6 -5.016 4.906 -8.939 1.00 52.31 H new ATOM 0 HE2 PHE A 6 -4.765 0.932 -10.462 1.00 23.45 H new ATOM 0 HZ PHE A 6 -5.354 3.303 -10.778 1.00 25.31 H new ATOM 98 N MET A 7 -5.053 -0.857 -5.396 1.00 65.13 N ATOM 99 CA MET A 7 -5.946 -1.936 -5.802 1.00 41.12 C ATOM 100 C MET A 7 -7.272 -1.854 -5.053 1.00 32.40 C ATOM 101 O MET A 7 -8.342 -1.952 -5.654 1.00 31.14 O ATOM 102 CB MET A 7 -5.288 -3.294 -5.551 1.00 44.10 C ATOM 103 CG MET A 7 -4.778 -3.468 -4.130 1.00 24.42 C ATOM 104 SD MET A 7 -3.770 -4.950 -3.930 1.00 60.35 S ATOM 105 CE MET A 7 -2.355 -4.537 -4.948 1.00 0.01 C ATOM 0 H MET A 7 -4.141 -1.168 -5.061 1.00 65.13 H new ATOM 0 HA MET A 7 -6.144 -1.829 -6.869 1.00 41.12 H new ATOM 0 HB2 MET A 7 -6.007 -4.083 -5.769 1.00 44.10 H new ATOM 0 HB3 MET A 7 -4.457 -3.420 -6.245 1.00 44.10 H new ATOM 0 HG2 MET A 7 -4.191 -2.594 -3.849 1.00 24.42 H new ATOM 0 HG3 MET A 7 -5.626 -3.515 -3.447 1.00 24.42 H new ATOM 0 HE1 MET A 7 -2.168 -5.345 -5.656 1.00 0.01 H new ATOM 0 HE2 MET A 7 -2.556 -3.615 -5.494 1.00 0.01 H new ATOM 0 HE3 MET A 7 -1.479 -4.399 -4.314 1.00 0.01 H new ATOM 115 N SER A 8 -7.194 -1.675 -3.738 1.00 70.22 N ATOM 116 CA SER A 8 -8.389 -1.585 -2.907 1.00 5.33 C ATOM 117 C SER A 8 -9.176 -0.317 -3.223 1.00 3.42 C ATOM 118 O SER A 8 -10.378 -0.367 -3.476 1.00 15.41 O ATOM 119 CB SER A 8 -8.007 -1.606 -1.425 1.00 72.13 C ATOM 120 OG SER A 8 -9.160 -1.602 -0.602 1.00 15.42 O ATOM 0 H SER A 8 -6.316 -1.589 -3.225 1.00 70.22 H new ATOM 0 HA SER A 8 -9.020 -2.447 -3.125 1.00 5.33 H new ATOM 0 HB2 SER A 8 -7.408 -2.492 -1.213 1.00 72.13 H new ATOM 0 HB3 SER A 8 -7.388 -0.739 -1.193 1.00 72.13 H new ATOM 0 HG SER A 8 -9.552 -0.704 -0.592 1.00 15.42 H new ATOM 126 N ASN A 9 -8.487 0.820 -3.206 1.00 25.24 N ATOM 127 CA ASN A 9 -9.120 2.102 -3.490 1.00 11.34 C ATOM 128 C ASN A 9 -9.796 2.084 -4.857 1.00 75.00 C ATOM 129 O ASN A 9 -10.870 2.660 -5.039 1.00 30.13 O ATOM 130 CB ASN A 9 -8.086 3.229 -3.435 1.00 32.25 C ATOM 131 CG ASN A 9 -8.693 4.586 -3.735 1.00 32.25 C ATOM 132 OD1 ASN A 9 -9.636 5.017 -3.071 1.00 75.41 O ATOM 133 ND2 ASN A 9 -8.153 5.266 -4.739 1.00 12.20 N ATOM 0 H ASN A 9 -7.490 0.879 -2.998 1.00 25.24 H new ATOM 0 HA ASN A 9 -9.881 2.279 -2.730 1.00 11.34 H new ATOM 0 HB2 ASN A 9 -7.627 3.250 -2.446 1.00 32.25 H new ATOM 0 HB3 ASN A 9 -7.290 3.024 -4.151 1.00 32.25 H new ATOM 0 HD21 ASN A 9 -8.519 6.185 -4.987 1.00 12.20 H new ATOM 0 HD22 ASN A 9 -7.372 4.869 -5.262 1.00 12.20 H new ATOM 140 N LEU A 10 -9.162 1.419 -5.816 1.00 21.43 N ATOM 141 CA LEU A 10 -9.702 1.324 -7.168 1.00 20.14 C ATOM 142 C LEU A 10 -11.165 0.892 -7.141 1.00 4.14 C ATOM 143 O LEU A 10 -12.051 1.638 -7.556 1.00 55.15 O ATOM 144 CB LEU A 10 -8.882 0.335 -7.998 1.00 24.14 C ATOM 145 CG LEU A 10 -9.151 0.336 -9.503 1.00 11.33 C ATOM 146 CD1 LEU A 10 -8.114 1.178 -10.230 1.00 13.41 C ATOM 147 CD2 LEU A 10 -9.161 -1.086 -10.044 1.00 41.22 C ATOM 0 H LEU A 10 -8.273 0.937 -5.683 1.00 21.43 H new ATOM 0 HA LEU A 10 -9.642 2.311 -7.627 1.00 20.14 H new ATOM 0 HB2 LEU A 10 -7.825 0.547 -7.838 1.00 24.14 H new ATOM 0 HB3 LEU A 10 -9.067 -0.669 -7.617 1.00 24.14 H new ATOM 0 HG LEU A 10 -10.133 0.776 -9.677 1.00 11.33 H new ATOM 0 HD11 LEU A 10 -8.322 1.167 -11.300 1.00 13.41 H new ATOM 0 HD12 LEU A 10 -8.156 2.203 -9.863 1.00 13.41 H new ATOM 0 HD13 LEU A 10 -7.120 0.768 -10.049 1.00 13.41 H new ATOM 0 HD21 LEU A 10 -9.354 -1.066 -11.117 1.00 41.22 H new ATOM 0 HD22 LEU A 10 -8.194 -1.553 -9.858 1.00 41.22 H new ATOM 0 HD23 LEU A 10 -9.943 -1.659 -9.546 1.00 41.22 H new ATOM 159 N LYS A 11 -11.410 -0.317 -6.647 1.00 13.45 N ATOM 160 CA LYS A 11 -12.765 -0.848 -6.561 1.00 54.11 C ATOM 161 C LYS A 11 -13.665 0.083 -5.753 1.00 64.53 C ATOM 162 O LYS A 11 -14.856 0.208 -6.036 1.00 23.24 O ATOM 163 CB LYS A 11 -12.751 -2.240 -5.925 1.00 5.54 C ATOM 164 CG LYS A 11 -13.932 -3.105 -6.327 1.00 61.22 C ATOM 165 CD LYS A 11 -14.591 -3.747 -5.118 1.00 11.43 C ATOM 166 CE LYS A 11 -15.877 -3.029 -4.738 1.00 0.33 C ATOM 167 NZ LYS A 11 -16.309 -3.361 -3.352 1.00 3.43 N ATOM 0 H LYS A 11 -10.687 -0.948 -6.300 1.00 13.45 H new ATOM 0 HA LYS A 11 -13.164 -0.922 -7.573 1.00 54.11 H new ATOM 0 HB2 LYS A 11 -11.828 -2.748 -6.204 1.00 5.54 H new ATOM 0 HB3 LYS A 11 -12.742 -2.134 -4.840 1.00 5.54 H new ATOM 0 HG2 LYS A 11 -14.663 -2.498 -6.861 1.00 61.22 H new ATOM 0 HG3 LYS A 11 -13.598 -3.881 -7.015 1.00 61.22 H new ATOM 0 HD2 LYS A 11 -14.807 -4.794 -5.333 1.00 11.43 H new ATOM 0 HD3 LYS A 11 -13.901 -3.731 -4.274 1.00 11.43 H new ATOM 0 HE2 LYS A 11 -15.731 -1.952 -4.825 1.00 0.33 H new ATOM 0 HE3 LYS A 11 -16.666 -3.301 -5.439 1.00 0.33 H new ATOM 0 HZ1 LYS A 11 -17.189 -2.852 -3.131 1.00 3.43 H new ATOM 0 HZ2 LYS A 11 -16.473 -4.385 -3.275 1.00 3.43 H new ATOM 0 HZ3 LYS A 11 -15.567 -3.078 -2.680 1.00 3.43 H new ATOM 181 N GLU A 12 -13.086 0.733 -4.749 1.00 44.31 N ATOM 182 CA GLU A 12 -13.836 1.653 -3.902 1.00 30.32 C ATOM 183 C GLU A 12 -14.315 2.861 -4.701 1.00 2.31 C ATOM 184 O GLU A 12 -15.354 3.448 -4.399 1.00 10.24 O ATOM 185 CB GLU A 12 -12.975 2.115 -2.724 1.00 62.44 C ATOM 186 CG GLU A 12 -12.697 1.020 -1.707 1.00 52.52 C ATOM 187 CD GLU A 12 -11.833 1.499 -0.557 1.00 2.00 C ATOM 188 OE1 GLU A 12 -12.209 2.496 0.094 1.00 43.35 O ATOM 189 OE2 GLU A 12 -10.780 0.875 -0.308 1.00 1.25 O ATOM 0 H GLU A 12 -12.101 0.640 -4.502 1.00 44.31 H new ATOM 0 HA GLU A 12 -14.708 1.124 -3.519 1.00 30.32 H new ATOM 0 HB2 GLU A 12 -12.027 2.495 -3.105 1.00 62.44 H new ATOM 0 HB3 GLU A 12 -13.473 2.946 -2.224 1.00 62.44 H new ATOM 0 HG2 GLU A 12 -13.642 0.645 -1.315 1.00 52.52 H new ATOM 0 HG3 GLU A 12 -12.204 0.184 -2.204 1.00 52.52 H new ATOM 196 N LYS A 13 -13.549 3.229 -5.723 1.00 20.53 N ATOM 197 CA LYS A 13 -13.893 4.366 -6.567 1.00 50.22 C ATOM 198 C LYS A 13 -14.760 3.928 -7.743 1.00 55.40 C ATOM 199 O LYS A 13 -15.701 4.625 -8.127 1.00 42.13 O ATOM 200 CB LYS A 13 -12.623 5.048 -7.082 1.00 73.34 C ATOM 201 CG LYS A 13 -12.710 6.564 -7.099 1.00 35.04 C ATOM 202 CD LYS A 13 -13.896 7.046 -7.918 1.00 30.40 C ATOM 203 CE LYS A 13 -13.974 8.564 -7.945 1.00 54.44 C ATOM 204 NZ LYS A 13 -14.748 9.101 -6.791 1.00 61.25 N ATOM 0 H LYS A 13 -12.685 2.755 -5.986 1.00 20.53 H new ATOM 0 HA LYS A 13 -14.460 5.075 -5.964 1.00 50.22 H new ATOM 0 HB2 LYS A 13 -11.781 4.748 -6.458 1.00 73.34 H new ATOM 0 HB3 LYS A 13 -12.414 4.693 -8.091 1.00 73.34 H new ATOM 0 HG2 LYS A 13 -12.797 6.936 -6.078 1.00 35.04 H new ATOM 0 HG3 LYS A 13 -11.790 6.977 -7.512 1.00 35.04 H new ATOM 0 HD2 LYS A 13 -13.814 6.667 -8.937 1.00 30.40 H new ATOM 0 HD3 LYS A 13 -14.817 6.641 -7.500 1.00 30.40 H new ATOM 0 HE2 LYS A 13 -12.966 8.980 -7.931 1.00 54.44 H new ATOM 0 HE3 LYS A 13 -14.439 8.887 -8.876 1.00 54.44 H new ATOM 0 HZ1 LYS A 13 -14.778 10.139 -6.846 1.00 61.25 H new ATOM 0 HZ2 LYS A 13 -15.717 8.725 -6.818 1.00 61.25 H new ATOM 0 HZ3 LYS A 13 -14.290 8.814 -5.902 1.00 61.25 H new ATOM 218 N LEU A 14 -14.440 2.770 -8.310 1.00 10.43 N ATOM 219 CA LEU A 14 -15.191 2.239 -9.441 1.00 75.43 C ATOM 220 C LEU A 14 -16.683 2.180 -9.126 1.00 4.04 C ATOM 221 O LEU A 14 -17.522 2.348 -10.011 1.00 23.25 O ATOM 222 CB LEU A 14 -14.681 0.844 -9.808 1.00 21.14 C ATOM 223 CG LEU A 14 -13.239 0.768 -10.312 1.00 75.10 C ATOM 224 CD1 LEU A 14 -12.671 -0.626 -10.096 1.00 31.03 C ATOM 225 CD2 LEU A 14 -13.168 1.153 -11.783 1.00 31.34 C ATOM 0 H LEU A 14 -13.665 2.181 -8.005 1.00 10.43 H new ATOM 0 HA LEU A 14 -15.043 2.908 -10.289 1.00 75.43 H new ATOM 0 HB2 LEU A 14 -14.773 0.203 -8.931 1.00 21.14 H new ATOM 0 HB3 LEU A 14 -15.335 0.430 -10.575 1.00 21.14 H new ATOM 0 HG LEU A 14 -12.637 1.475 -9.742 1.00 75.10 H new ATOM 0 HD11 LEU A 14 -11.644 -0.661 -10.461 1.00 31.03 H new ATOM 0 HD12 LEU A 14 -12.687 -0.865 -9.033 1.00 31.03 H new ATOM 0 HD13 LEU A 14 -13.274 -1.353 -10.640 1.00 31.03 H new ATOM 0 HD21 LEU A 14 -12.135 1.093 -12.125 1.00 31.34 H new ATOM 0 HD22 LEU A 14 -13.784 0.470 -12.368 1.00 31.34 H new ATOM 0 HD23 LEU A 14 -13.534 2.172 -11.911 1.00 31.34 H new ATOM 237 N SER A 15 -17.005 1.943 -7.858 1.00 71.11 N ATOM 238 CA SER A 15 -18.395 1.861 -7.425 1.00 72.15 C ATOM 239 C SER A 15 -19.106 3.196 -7.626 1.00 73.31 C ATOM 240 O SER A 15 -20.326 3.245 -7.780 1.00 1.34 O ATOM 241 CB SER A 15 -18.470 1.446 -5.955 1.00 11.22 C ATOM 242 OG SER A 15 -18.288 2.562 -5.100 1.00 55.04 O ATOM 0 H SER A 15 -16.322 1.804 -7.113 1.00 71.11 H new ATOM 0 HA SER A 15 -18.895 1.107 -8.033 1.00 72.15 H new ATOM 0 HB2 SER A 15 -19.436 0.983 -5.753 1.00 11.22 H new ATOM 0 HB3 SER A 15 -17.707 0.696 -5.746 1.00 11.22 H new ATOM 0 HG SER A 15 -17.330 2.721 -4.969 1.00 55.04 H new ATOM 248 N GLY A 16 -18.333 4.277 -7.623 1.00 51.44 N ATOM 249 CA GLY A 16 -18.905 5.599 -7.806 1.00 31.44 C ATOM 250 C GLY A 16 -18.668 6.146 -9.199 1.00 4.21 C ATOM 251 O GLY A 16 -19.524 6.829 -9.760 1.00 14.31 O ATOM 0 H GLY A 16 -17.321 4.262 -7.497 1.00 51.44 H new ATOM 0 HA2 GLY A 16 -19.977 5.557 -7.613 1.00 31.44 H new ATOM 0 HA3 GLY A 16 -18.475 6.282 -7.073 1.00 31.44 H new ATOM 255 N VAL A 17 -17.500 5.848 -9.759 1.00 62.54 N ATOM 256 CA VAL A 17 -17.151 6.315 -11.096 1.00 13.03 C ATOM 257 C VAL A 17 -18.236 5.954 -12.104 1.00 63.35 C ATOM 258 O VAL A 17 -18.413 6.636 -13.114 1.00 12.23 O ATOM 259 CB VAL A 17 -15.810 5.722 -11.566 1.00 21.22 C ATOM 260 CG1 VAL A 17 -16.020 4.347 -12.182 1.00 35.03 C ATOM 261 CG2 VAL A 17 -15.130 6.659 -12.553 1.00 32.22 C ATOM 0 H VAL A 17 -16.779 5.285 -9.308 1.00 62.54 H new ATOM 0 HA VAL A 17 -17.059 7.400 -11.039 1.00 13.03 H new ATOM 0 HB VAL A 17 -15.159 5.609 -10.699 1.00 21.22 H new ATOM 0 HG11 VAL A 17 -15.061 3.944 -12.508 1.00 35.03 H new ATOM 0 HG12 VAL A 17 -16.461 3.680 -11.441 1.00 35.03 H new ATOM 0 HG13 VAL A 17 -16.689 4.430 -13.039 1.00 35.03 H new ATOM 0 HG21 VAL A 17 -14.184 6.224 -12.875 1.00 32.22 H new ATOM 0 HG22 VAL A 17 -15.775 6.805 -13.419 1.00 32.22 H new ATOM 0 HG23 VAL A 17 -14.943 7.620 -12.073 1.00 32.22 H new ATOM 271 N LYS A 18 -18.960 4.875 -11.825 1.00 52.52 N ATOM 272 CA LYS A 18 -20.030 4.422 -12.706 1.00 41.44 C ATOM 273 C LYS A 18 -21.181 5.423 -12.723 1.00 73.24 C ATOM 274 O LYS A 18 -21.843 5.603 -13.745 1.00 43.31 O ATOM 275 CB LYS A 18 -20.539 3.050 -12.260 1.00 72.04 C ATOM 276 CG LYS A 18 -19.938 1.895 -13.042 1.00 22.43 C ATOM 277 CD LYS A 18 -19.865 0.631 -12.201 1.00 23.00 C ATOM 278 CE LYS A 18 -20.637 -0.511 -12.843 1.00 73.11 C ATOM 279 NZ LYS A 18 -22.042 -0.575 -12.353 1.00 51.14 N ATOM 0 H LYS A 18 -18.825 4.298 -10.995 1.00 52.52 H new ATOM 0 HA LYS A 18 -19.627 4.342 -13.715 1.00 41.44 H new ATOM 0 HB2 LYS A 18 -20.317 2.916 -11.201 1.00 72.04 H new ATOM 0 HB3 LYS A 18 -21.624 3.023 -12.364 1.00 72.04 H new ATOM 0 HG2 LYS A 18 -20.537 1.706 -13.933 1.00 22.43 H new ATOM 0 HG3 LYS A 18 -18.938 2.165 -13.382 1.00 22.43 H new ATOM 0 HD2 LYS A 18 -18.823 0.339 -12.071 1.00 23.00 H new ATOM 0 HD3 LYS A 18 -20.267 0.830 -11.208 1.00 23.00 H new ATOM 0 HE2 LYS A 18 -20.635 -0.387 -13.926 1.00 73.11 H new ATOM 0 HE3 LYS A 18 -20.135 -1.454 -12.629 1.00 73.11 H new ATOM 0 HZ1 LYS A 18 -22.535 -1.366 -12.814 1.00 51.14 H new ATOM 0 HZ2 LYS A 18 -22.044 -0.719 -11.323 1.00 51.14 H new ATOM 0 HZ3 LYS A 18 -22.529 0.315 -12.579 1.00 51.14 H new ATOM 293 N GLU A 19 -21.413 6.071 -11.586 1.00 33.40 N ATOM 294 CA GLU A 19 -22.485 7.053 -11.472 1.00 43.22 C ATOM 295 C GLU A 19 -22.404 8.079 -12.599 1.00 74.33 C ATOM 296 O GLU A 19 -23.424 8.589 -13.064 1.00 0.21 O ATOM 297 CB GLU A 19 -22.416 7.761 -10.118 1.00 3.34 C ATOM 298 CG GLU A 19 -21.459 8.942 -10.096 1.00 31.31 C ATOM 299 CD GLU A 19 -21.025 9.315 -8.692 1.00 23.11 C ATOM 300 OE1 GLU A 19 -21.899 9.685 -7.880 1.00 24.11 O ATOM 301 OE2 GLU A 19 -19.812 9.237 -8.405 1.00 40.31 O ATOM 0 H GLU A 19 -20.874 5.934 -10.731 1.00 33.40 H new ATOM 0 HA GLU A 19 -23.436 6.526 -11.550 1.00 43.22 H new ATOM 0 HB2 GLU A 19 -23.413 8.107 -9.847 1.00 3.34 H new ATOM 0 HB3 GLU A 19 -22.111 7.043 -9.357 1.00 3.34 H new ATOM 0 HG2 GLU A 19 -20.579 8.703 -10.693 1.00 31.31 H new ATOM 0 HG3 GLU A 19 -21.938 9.802 -10.565 1.00 31.31 H new ATOM 308 N LYS A 20 -21.185 8.376 -13.034 1.00 42.54 N ATOM 309 CA LYS A 20 -20.969 9.340 -14.107 1.00 43.11 C ATOM 310 C LYS A 20 -20.580 8.634 -15.402 1.00 54.34 C ATOM 311 O LYS A 20 -21.037 9.005 -16.483 1.00 54.21 O ATOM 312 CB LYS A 20 -19.879 10.339 -13.711 1.00 63.25 C ATOM 313 CG LYS A 20 -19.405 11.210 -14.862 1.00 71.22 C ATOM 314 CD LYS A 20 -19.427 12.683 -14.492 1.00 2.32 C ATOM 315 CE LYS A 20 -19.138 13.565 -15.697 1.00 5.23 C ATOM 316 NZ LYS A 20 -17.825 14.258 -15.574 1.00 52.45 N ATOM 0 H LYS A 20 -20.331 7.963 -12.660 1.00 42.54 H new ATOM 0 HA LYS A 20 -21.903 9.877 -14.273 1.00 43.11 H new ATOM 0 HB2 LYS A 20 -20.257 10.979 -12.914 1.00 63.25 H new ATOM 0 HB3 LYS A 20 -19.027 9.793 -13.305 1.00 63.25 H new ATOM 0 HG2 LYS A 20 -18.393 10.920 -15.146 1.00 71.22 H new ATOM 0 HG3 LYS A 20 -20.040 11.043 -15.732 1.00 71.22 H new ATOM 0 HD2 LYS A 20 -20.401 12.940 -14.077 1.00 2.32 H new ATOM 0 HD3 LYS A 20 -18.688 12.875 -13.714 1.00 2.32 H new ATOM 0 HE2 LYS A 20 -19.145 12.957 -16.602 1.00 5.23 H new ATOM 0 HE3 LYS A 20 -19.931 14.305 -15.804 1.00 5.23 H new ATOM 0 HZ1 LYS A 20 -17.664 14.849 -16.414 1.00 52.45 H new ATOM 0 HZ2 LYS A 20 -17.827 14.858 -14.724 1.00 52.45 H new ATOM 0 HZ3 LYS A 20 -17.065 13.552 -15.497 1.00 52.45 H new ATOM 330 N MET A 21 -19.736 7.615 -15.285 1.00 63.13 N ATOM 331 CA MET A 21 -19.289 6.856 -16.448 1.00 22.15 C ATOM 332 C MET A 21 -20.470 6.196 -17.153 1.00 5.21 C ATOM 333 O MET A 21 -20.851 6.596 -18.253 1.00 52.11 O ATOM 334 CB MET A 21 -18.271 5.793 -16.029 1.00 33.03 C ATOM 335 CG MET A 21 -18.036 4.727 -17.087 1.00 3.05 C ATOM 336 SD MET A 21 -16.873 3.459 -16.548 1.00 24.13 S ATOM 337 CE MET A 21 -15.428 3.891 -17.515 1.00 14.21 C ATOM 0 H MET A 21 -19.348 7.295 -14.398 1.00 63.13 H new ATOM 0 HA MET A 21 -18.815 7.549 -17.143 1.00 22.15 H new ATOM 0 HB2 MET A 21 -17.323 6.280 -15.799 1.00 33.03 H new ATOM 0 HB3 MET A 21 -18.614 5.314 -15.112 1.00 33.03 H new ATOM 0 HG2 MET A 21 -18.986 4.258 -17.342 1.00 3.05 H new ATOM 0 HG3 MET A 21 -17.659 5.198 -17.995 1.00 3.05 H new ATOM 0 HE1 MET A 21 -14.619 3.195 -17.292 1.00 14.21 H new ATOM 0 HE2 MET A 21 -15.671 3.837 -18.576 1.00 14.21 H new ATOM 0 HE3 MET A 21 -15.113 4.905 -17.266 1.00 14.21 H new ATOM 347 N LYS A 22 -21.044 5.183 -16.513 1.00 54.43 N ATOM 348 CA LYS A 22 -22.182 4.468 -17.078 1.00 55.22 C ATOM 349 C LYS A 22 -23.288 5.438 -17.482 1.00 74.03 C ATOM 350 O LYS A 22 -24.080 5.152 -18.380 1.00 3.22 O ATOM 351 CB LYS A 22 -22.724 3.452 -16.070 1.00 41.02 C ATOM 352 CG LYS A 22 -23.848 2.590 -16.619 1.00 40.51 C ATOM 353 CD LYS A 22 -25.147 2.821 -15.865 1.00 24.04 C ATOM 354 CE LYS A 22 -26.201 1.792 -16.242 1.00 61.23 C ATOM 355 NZ LYS A 22 -27.347 1.798 -15.292 1.00 33.42 N ATOM 0 H LYS A 22 -20.740 4.839 -15.602 1.00 54.43 H new ATOM 0 HA LYS A 22 -21.842 3.941 -17.969 1.00 55.22 H new ATOM 0 HB2 LYS A 22 -21.909 2.806 -15.744 1.00 41.02 H new ATOM 0 HB3 LYS A 22 -23.082 3.983 -15.188 1.00 41.02 H new ATOM 0 HG2 LYS A 22 -23.995 2.812 -17.676 1.00 40.51 H new ATOM 0 HG3 LYS A 22 -23.568 1.539 -16.550 1.00 40.51 H new ATOM 0 HD2 LYS A 22 -24.959 2.775 -14.792 1.00 24.04 H new ATOM 0 HD3 LYS A 22 -25.521 3.822 -16.080 1.00 24.04 H new ATOM 0 HE2 LYS A 22 -26.564 1.996 -17.250 1.00 61.23 H new ATOM 0 HE3 LYS A 22 -25.750 0.800 -16.260 1.00 61.23 H new ATOM 0 HZ1 LYS A 22 -28.043 1.083 -15.584 1.00 33.42 H new ATOM 0 HZ2 LYS A 22 -27.005 1.578 -14.335 1.00 33.42 H new ATOM 0 HZ3 LYS A 22 -27.794 2.737 -15.293 1.00 33.42 H new ATOM 369 N ASN A 23 -23.336 6.586 -16.814 1.00 45.25 N ATOM 370 CA ASN A 23 -24.344 7.599 -17.105 1.00 72.43 C ATOM 371 C ASN A 23 -24.046 8.299 -18.427 1.00 52.34 C ATOM 372 O ASN A 23 -24.895 8.356 -19.317 1.00 32.21 O ATOM 373 CB ASN A 23 -24.407 8.626 -15.973 1.00 45.14 C ATOM 374 CG ASN A 23 -25.601 9.552 -16.098 1.00 71.11 C ATOM 375 OD1 ASN A 23 -26.160 9.719 -17.182 1.00 52.41 O ATOM 376 ND2 ASN A 23 -25.998 10.159 -14.986 1.00 21.35 N ATOM 0 H ASN A 23 -22.688 6.838 -16.067 1.00 45.25 H new ATOM 0 HA ASN A 23 -25.310 7.101 -17.188 1.00 72.43 H new ATOM 0 HB2 ASN A 23 -24.453 8.106 -15.016 1.00 45.14 H new ATOM 0 HB3 ASN A 23 -23.491 9.217 -15.971 1.00 45.14 H new ATOM 0 HD21 ASN A 23 -26.796 10.793 -15.008 1.00 21.35 H new ATOM 0 HD22 ASN A 23 -25.505 9.991 -14.109 1.00 21.35 H new ATOM 383 N SER A 24 -22.834 8.831 -18.549 1.00 13.31 N ATOM 384 CA SER A 24 -22.425 9.531 -19.761 1.00 3.21 C ATOM 385 C SER A 24 -21.263 8.811 -20.438 1.00 22.40 C ATOM 386 O SER A 24 -21.316 7.603 -20.664 1.00 61.22 O ATOM 387 CB SER A 24 -22.025 10.971 -19.433 1.00 52.23 C ATOM 388 OG SER A 24 -21.846 11.146 -18.039 1.00 24.15 O ATOM 0 H SER A 24 -22.118 8.791 -17.823 1.00 13.31 H new ATOM 0 HA SER A 24 -23.272 9.543 -20.447 1.00 3.21 H new ATOM 0 HB2 SER A 24 -21.102 11.223 -19.956 1.00 52.23 H new ATOM 0 HB3 SER A 24 -22.793 11.656 -19.793 1.00 52.23 H new ATOM 0 HG SER A 24 -21.589 12.074 -17.856 1.00 24.15 H new TER 394 SER A 24