USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 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 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.133 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 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= -0.69 K(o=-0.69,f=-2.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.600 1.343 -0.155 1.00 31.22 N ATOM 2 CA GLY A 1 2.128 0.403 -1.155 1.00 42.32 C ATOM 3 C GLY A 1 1.379 1.085 -2.283 1.00 62.21 C ATOM 4 O GLY A 1 0.157 1.221 -2.232 1.00 53.01 O ATOM 0 H1 GLY A 1 3.105 0.828 0.594 1.00 31.22 H new ATOM 0 H2 GLY A 1 3.244 2.028 -0.599 1.00 31.22 H new ATOM 0 H3 GLY A 1 1.789 1.847 0.258 1.00 31.22 H new ATOM 0 HA2 GLY A 1 2.977 -0.144 -1.565 1.00 42.32 H new ATOM 0 HA3 GLY A 1 1.476 -0.330 -0.681 1.00 42.32 H new ATOM 8 N ARG A 2 2.113 1.516 -3.304 1.00 25.53 N ATOM 9 CA ARG A 2 1.511 2.189 -4.448 1.00 1.44 C ATOM 10 C ARG A 2 0.452 1.308 -5.102 1.00 73.51 C ATOM 11 O ARG A 2 -0.442 1.800 -5.789 1.00 71.44 O ATOM 12 CB ARG A 2 2.585 2.560 -5.472 1.00 2.22 C ATOM 13 CG ARG A 2 3.291 1.358 -6.076 1.00 64.43 C ATOM 14 CD ARG A 2 4.646 1.122 -5.426 1.00 51.24 C ATOM 15 NE ARG A 2 5.735 1.712 -6.201 1.00 75.52 N ATOM 16 CZ ARG A 2 6.928 1.998 -5.692 1.00 74.12 C ATOM 17 NH1 ARG A 2 7.184 1.750 -4.415 1.00 62.12 N ATOM 18 NH2 ARG A 2 7.867 2.533 -6.461 1.00 63.02 N ATOM 0 H ARG A 2 3.126 1.411 -3.362 1.00 25.53 H new ATOM 0 HA ARG A 2 1.030 3.099 -4.090 1.00 1.44 H new ATOM 0 HB2 ARG A 2 2.127 3.142 -6.272 1.00 2.22 H new ATOM 0 HB3 ARG A 2 3.324 3.203 -4.994 1.00 2.22 H new ATOM 0 HG2 ARG A 2 2.669 0.471 -5.955 1.00 64.43 H new ATOM 0 HG3 ARG A 2 3.422 1.512 -7.147 1.00 64.43 H new ATOM 0 HD2 ARG A 2 4.645 1.545 -4.422 1.00 51.24 H new ATOM 0 HD3 ARG A 2 4.816 0.051 -5.320 1.00 51.24 H new ATOM 0 HE ARG A 2 5.570 1.915 -7.187 1.00 75.52 H new ATOM 0 HH11 ARG A 2 6.464 1.339 -3.821 1.00 62.12 H new ATOM 0 HH12 ARG A 2 8.101 1.971 -4.027 1.00 62.12 H new ATOM 0 HH21 ARG A 2 7.673 2.725 -7.444 1.00 63.02 H new ATOM 0 HH22 ARG A 2 8.783 2.752 -6.070 1.00 63.02 H new ATOM 32 N GLY A 3 0.560 0.000 -4.884 1.00 15.44 N ATOM 33 CA GLY A 3 -0.395 -0.929 -5.459 1.00 63.23 C ATOM 34 C GLY A 3 -1.350 -1.494 -4.426 1.00 42.34 C ATOM 35 O GLY A 3 -2.494 -1.819 -4.742 1.00 14.01 O ATOM 0 H GLY A 3 1.292 -0.432 -4.320 1.00 15.44 H new ATOM 0 HA2 GLY A 3 -0.965 -0.423 -6.238 1.00 63.23 H new ATOM 0 HA3 GLY A 3 0.142 -1.747 -5.938 1.00 63.23 H new ATOM 39 N ARG A 4 -0.879 -1.612 -3.189 1.00 43.04 N ATOM 40 CA ARG A 4 -1.698 -2.144 -2.107 1.00 72.14 C ATOM 41 C ARG A 4 -2.808 -1.166 -1.734 1.00 40.42 C ATOM 42 O ARG A 4 -3.940 -1.569 -1.469 1.00 40.41 O ATOM 43 CB ARG A 4 -0.832 -2.441 -0.882 1.00 32.22 C ATOM 44 CG ARG A 4 0.298 -3.420 -1.157 1.00 75.01 C ATOM 45 CD ARG A 4 0.635 -4.242 0.077 1.00 61.43 C ATOM 46 NE ARG A 4 0.447 -5.673 -0.150 1.00 55.35 N ATOM 47 CZ ARG A 4 0.444 -6.577 0.822 1.00 34.23 C ATOM 48 NH1 ARG A 4 0.618 -6.202 2.082 1.00 53.51 N ATOM 49 NH2 ARG A 4 0.266 -7.861 0.536 1.00 13.41 N ATOM 0 H ARG A 4 0.066 -1.346 -2.911 1.00 43.04 H new ATOM 0 HA ARG A 4 -2.155 -3.071 -2.453 1.00 72.14 H new ATOM 0 HB2 ARG A 4 -0.410 -1.507 -0.511 1.00 32.22 H new ATOM 0 HB3 ARG A 4 -1.464 -2.842 -0.090 1.00 32.22 H new ATOM 0 HG2 ARG A 4 0.014 -4.085 -1.972 1.00 75.01 H new ATOM 0 HG3 ARG A 4 1.183 -2.874 -1.484 1.00 75.01 H new ATOM 0 HD2 ARG A 4 1.669 -4.054 0.367 1.00 61.43 H new ATOM 0 HD3 ARG A 4 0.007 -3.921 0.909 1.00 61.43 H new ATOM 0 HE ARG A 4 0.311 -5.995 -1.108 1.00 55.35 H new ATOM 0 HH11 ARG A 4 0.755 -5.216 2.307 1.00 53.51 H new ATOM 0 HH12 ARG A 4 0.615 -6.899 2.827 1.00 53.51 H new ATOM 0 HH21 ARG A 4 0.131 -8.154 -0.432 1.00 13.41 H new ATOM 0 HH22 ARG A 4 0.264 -8.555 1.284 1.00 13.41 H new ATOM 63 N GLU A 5 -2.474 0.121 -1.715 1.00 40.15 N ATOM 64 CA GLU A 5 -3.442 1.156 -1.373 1.00 55.13 C ATOM 65 C GLU A 5 -4.218 1.605 -2.608 1.00 73.14 C ATOM 66 O GLU A 5 -5.156 2.397 -2.512 1.00 42.34 O ATOM 67 CB GLU A 5 -2.737 2.356 -0.737 1.00 31.50 C ATOM 68 CG GLU A 5 -3.657 3.230 0.098 1.00 31.13 C ATOM 69 CD GLU A 5 -2.897 4.165 1.018 1.00 5.21 C ATOM 70 OE1 GLU A 5 -1.792 3.791 1.464 1.00 1.22 O ATOM 71 OE2 GLU A 5 -3.407 5.272 1.292 1.00 63.05 O ATOM 0 H GLU A 5 -1.541 0.471 -1.932 1.00 40.15 H new ATOM 0 HA GLU A 5 -4.146 0.735 -0.655 1.00 55.13 H new ATOM 0 HB2 GLU A 5 -1.922 1.997 -0.109 1.00 31.50 H new ATOM 0 HB3 GLU A 5 -2.289 2.963 -1.524 1.00 31.50 H new ATOM 0 HG2 GLU A 5 -4.294 3.816 -0.564 1.00 31.13 H new ATOM 0 HG3 GLU A 5 -4.314 2.595 0.693 1.00 31.13 H new ATOM 78 N PHE A 6 -3.820 1.093 -3.768 1.00 72.13 N ATOM 79 CA PHE A 6 -4.476 1.441 -5.023 1.00 52.41 C ATOM 80 C PHE A 6 -5.543 0.411 -5.384 1.00 4.32 C ATOM 81 O PHE A 6 -6.630 0.762 -5.841 1.00 0.12 O ATOM 82 CB PHE A 6 -3.447 1.543 -6.150 1.00 63.55 C ATOM 83 CG PHE A 6 -4.055 1.824 -7.495 1.00 11.35 C ATOM 84 CD1 PHE A 6 -4.615 3.061 -7.771 1.00 3.32 C ATOM 85 CD2 PHE A 6 -4.068 0.852 -8.481 1.00 61.25 C ATOM 86 CE1 PHE A 6 -5.175 3.324 -9.007 1.00 12.03 C ATOM 87 CE2 PHE A 6 -4.626 1.109 -9.719 1.00 74.12 C ATOM 88 CZ PHE A 6 -5.182 2.346 -9.982 1.00 1.02 C ATOM 0 H PHE A 6 -3.046 0.436 -3.865 1.00 72.13 H new ATOM 0 HA PHE A 6 -4.960 2.409 -4.894 1.00 52.41 H new ATOM 0 HB2 PHE A 6 -2.735 2.333 -5.910 1.00 63.55 H new ATOM 0 HB3 PHE A 6 -2.884 0.611 -6.202 1.00 63.55 H new ATOM 0 HD1 PHE A 6 -4.614 3.829 -7.011 1.00 3.32 H new ATOM 0 HD2 PHE A 6 -3.637 -0.118 -8.280 1.00 61.25 H new ATOM 0 HE1 PHE A 6 -5.607 4.293 -9.210 1.00 12.03 H new ATOM 0 HE2 PHE A 6 -4.627 0.343 -10.480 1.00 74.12 H new ATOM 0 HZ PHE A 6 -5.621 2.548 -10.948 1.00 1.02 H new ATOM 98 N MET A 7 -5.222 -0.861 -5.175 1.00 63.42 N ATOM 99 CA MET A 7 -6.152 -1.943 -5.478 1.00 21.13 C ATOM 100 C MET A 7 -7.460 -1.764 -4.714 1.00 32.40 C ATOM 101 O MET A 7 -8.544 -1.892 -5.283 1.00 33.21 O ATOM 102 CB MET A 7 -5.526 -3.295 -5.130 1.00 63.04 C ATOM 103 CG MET A 7 -5.013 -3.378 -3.702 1.00 34.53 C ATOM 104 SD MET A 7 -4.055 -4.874 -3.394 1.00 21.32 S ATOM 105 CE MET A 7 -5.365 -6.067 -3.128 1.00 5.13 C ATOM 0 H MET A 7 -4.326 -1.168 -4.797 1.00 63.42 H new ATOM 0 HA MET A 7 -6.368 -1.915 -6.546 1.00 21.13 H new ATOM 0 HB2 MET A 7 -6.266 -4.080 -5.288 1.00 63.04 H new ATOM 0 HB3 MET A 7 -4.702 -3.492 -5.815 1.00 63.04 H new ATOM 0 HG2 MET A 7 -4.395 -2.505 -3.491 1.00 34.53 H new ATOM 0 HG3 MET A 7 -5.858 -3.344 -3.014 1.00 34.53 H new ATOM 0 HE1 MET A 7 -4.930 -7.046 -2.925 1.00 5.13 H new ATOM 0 HE2 MET A 7 -5.973 -5.756 -2.278 1.00 5.13 H new ATOM 0 HE3 MET A 7 -5.990 -6.126 -4.019 1.00 5.13 H new ATOM 115 N SER A 8 -7.351 -1.469 -3.423 1.00 0.43 N ATOM 116 CA SER A 8 -8.526 -1.277 -2.580 1.00 42.44 C ATOM 117 C SER A 8 -9.275 -0.007 -2.974 1.00 62.11 C ATOM 118 O SER A 8 -10.487 -0.029 -3.185 1.00 3.44 O ATOM 119 CB SER A 8 -8.117 -1.205 -1.108 1.00 35.52 C ATOM 120 OG SER A 8 -9.255 -1.114 -0.267 1.00 44.41 O ATOM 0 H SER A 8 -6.461 -1.358 -2.937 1.00 0.43 H new ATOM 0 HA SER A 8 -9.190 -2.130 -2.724 1.00 42.44 H new ATOM 0 HB2 SER A 8 -7.536 -2.089 -0.845 1.00 35.52 H new ATOM 0 HB3 SER A 8 -7.472 -0.341 -0.948 1.00 35.52 H new ATOM 0 HG SER A 8 -9.624 -0.207 -0.313 1.00 44.41 H new ATOM 126 N ASN A 9 -8.543 1.098 -3.071 1.00 50.13 N ATOM 127 CA ASN A 9 -9.137 2.378 -3.439 1.00 51.30 C ATOM 128 C ASN A 9 -9.829 2.287 -4.796 1.00 10.23 C ATOM 129 O ASN A 9 -10.876 2.898 -5.013 1.00 74.02 O ATOM 130 CB ASN A 9 -8.066 3.470 -3.473 1.00 11.45 C ATOM 131 CG ASN A 9 -8.636 4.828 -3.837 1.00 64.32 C ATOM 132 OD1 ASN A 9 -9.547 5.328 -3.179 1.00 35.05 O ATOM 133 ND2 ASN A 9 -8.099 5.430 -4.892 1.00 2.53 N ATOM 0 H ASN A 9 -7.538 1.133 -2.900 1.00 50.13 H new ATOM 0 HA ASN A 9 -9.883 2.633 -2.687 1.00 51.30 H new ATOM 0 HB2 ASN A 9 -7.583 3.531 -2.498 1.00 11.45 H new ATOM 0 HB3 ASN A 9 -7.296 3.197 -4.194 1.00 11.45 H new ATOM 0 HD21 ASN A 9 -8.441 6.345 -5.186 1.00 2.53 H new ATOM 0 HD22 ASN A 9 -7.345 4.977 -5.408 1.00 2.53 H new ATOM 140 N LEU A 10 -9.237 1.521 -5.705 1.00 73.40 N ATOM 141 CA LEU A 10 -9.797 1.348 -7.041 1.00 44.13 C ATOM 142 C LEU A 10 -11.277 0.990 -6.970 1.00 34.52 C ATOM 143 O LEU A 10 -12.133 1.744 -7.432 1.00 53.04 O ATOM 144 CB LEU A 10 -9.033 0.261 -7.799 1.00 22.42 C ATOM 145 CG LEU A 10 -9.320 0.159 -9.297 1.00 63.32 C ATOM 146 CD1 LEU A 10 -8.301 0.961 -10.092 1.00 0.24 C ATOM 147 CD2 LEU A 10 -9.320 -1.296 -9.743 1.00 25.55 C ATOM 0 H LEU A 10 -8.370 1.010 -5.542 1.00 73.40 H new ATOM 0 HA LEU A 10 -9.697 2.293 -7.575 1.00 44.13 H new ATOM 0 HB2 LEU A 10 -7.965 0.435 -7.665 1.00 22.42 H new ATOM 0 HB3 LEU A 10 -9.259 -0.701 -7.340 1.00 22.42 H new ATOM 0 HG LEU A 10 -10.309 0.577 -9.486 1.00 63.32 H new ATOM 0 HD11 LEU A 10 -8.521 0.876 -11.156 1.00 0.24 H new ATOM 0 HD12 LEU A 10 -8.349 2.008 -9.794 1.00 0.24 H new ATOM 0 HD13 LEU A 10 -7.301 0.574 -9.897 1.00 0.24 H new ATOM 0 HD21 LEU A 10 -9.526 -1.349 -10.812 1.00 25.55 H new ATOM 0 HD22 LEU A 10 -8.345 -1.739 -9.539 1.00 25.55 H new ATOM 0 HD23 LEU A 10 -10.089 -1.844 -9.198 1.00 25.55 H new ATOM 159 N LYS A 11 -11.573 -0.166 -6.385 1.00 73.30 N ATOM 160 CA LYS A 11 -12.951 -0.625 -6.249 1.00 3.23 C ATOM 161 C LYS A 11 -13.796 0.406 -5.507 1.00 73.14 C ATOM 162 O LYS A 11 -14.983 0.567 -5.791 1.00 21.05 O ATOM 163 CB LYS A 11 -12.993 -1.963 -5.508 1.00 35.12 C ATOM 164 CG LYS A 11 -13.922 -2.982 -6.145 1.00 54.23 C ATOM 165 CD LYS A 11 -14.921 -3.531 -5.141 1.00 33.04 C ATOM 166 CE LYS A 11 -16.172 -4.058 -5.829 1.00 5.44 C ATOM 167 NZ LYS A 11 -15.919 -5.349 -6.525 1.00 31.51 N ATOM 0 H LYS A 11 -10.877 -0.803 -5.997 1.00 73.30 H new ATOM 0 HA LYS A 11 -13.365 -0.757 -7.249 1.00 3.23 H new ATOM 0 HB2 LYS A 11 -11.986 -2.378 -5.467 1.00 35.12 H new ATOM 0 HB3 LYS A 11 -13.308 -1.789 -4.479 1.00 35.12 H new ATOM 0 HG2 LYS A 11 -14.456 -2.520 -6.975 1.00 54.23 H new ATOM 0 HG3 LYS A 11 -13.335 -3.801 -6.560 1.00 54.23 H new ATOM 0 HD2 LYS A 11 -14.457 -4.332 -4.565 1.00 33.04 H new ATOM 0 HD3 LYS A 11 -15.196 -2.748 -4.434 1.00 33.04 H new ATOM 0 HE2 LYS A 11 -16.963 -4.192 -5.091 1.00 5.44 H new ATOM 0 HE3 LYS A 11 -16.529 -3.321 -6.549 1.00 5.44 H new ATOM 0 HZ1 LYS A 11 -16.795 -5.675 -6.981 1.00 31.51 H new ATOM 0 HZ2 LYS A 11 -15.182 -5.216 -7.246 1.00 31.51 H new ATOM 0 HZ3 LYS A 11 -15.603 -6.060 -5.834 1.00 31.51 H new ATOM 181 N GLU A 12 -13.177 1.101 -4.559 1.00 2.31 N ATOM 182 CA GLU A 12 -13.874 2.117 -3.778 1.00 60.33 C ATOM 183 C GLU A 12 -14.307 3.282 -4.664 1.00 23.31 C ATOM 184 O GLU A 12 -15.315 3.937 -4.399 1.00 4.30 O ATOM 185 CB GLU A 12 -12.978 2.627 -2.648 1.00 32.35 C ATOM 186 CG GLU A 12 -12.741 1.603 -1.550 1.00 61.12 C ATOM 187 CD GLU A 12 -11.841 2.127 -0.448 1.00 15.33 C ATOM 188 OE1 GLU A 12 -11.840 3.355 -0.218 1.00 31.14 O ATOM 189 OE2 GLU A 12 -11.139 1.311 0.184 1.00 12.05 O ATOM 0 H GLU A 12 -12.195 0.980 -4.313 1.00 2.31 H new ATOM 0 HA GLU A 12 -14.765 1.660 -3.347 1.00 60.33 H new ATOM 0 HB2 GLU A 12 -12.017 2.929 -3.065 1.00 32.35 H new ATOM 0 HB3 GLU A 12 -13.430 3.518 -2.211 1.00 32.35 H new ATOM 0 HG2 GLU A 12 -13.699 1.307 -1.122 1.00 61.12 H new ATOM 0 HG3 GLU A 12 -12.295 0.708 -1.983 1.00 61.12 H new ATOM 196 N LYS A 13 -13.537 3.534 -5.717 1.00 50.12 N ATOM 197 CA LYS A 13 -13.839 4.619 -6.644 1.00 21.33 C ATOM 198 C LYS A 13 -14.737 4.132 -7.777 1.00 3.31 C ATOM 199 O LYS A 13 -15.649 4.840 -8.207 1.00 63.44 O ATOM 200 CB LYS A 13 -12.546 5.201 -7.218 1.00 4.42 C ATOM 201 CG LYS A 13 -12.560 6.716 -7.334 1.00 61.24 C ATOM 202 CD LYS A 13 -11.987 7.376 -6.092 1.00 2.13 C ATOM 203 CE LYS A 13 -10.796 8.261 -6.429 1.00 74.32 C ATOM 204 NZ LYS A 13 -10.254 8.945 -5.223 1.00 21.32 N ATOM 0 H LYS A 13 -12.699 3.002 -5.950 1.00 50.12 H new ATOM 0 HA LYS A 13 -14.368 5.397 -6.094 1.00 21.33 H new ATOM 0 HB2 LYS A 13 -11.710 4.901 -6.586 1.00 4.42 H new ATOM 0 HB3 LYS A 13 -12.370 4.771 -8.204 1.00 4.42 H new ATOM 0 HG2 LYS A 13 -11.983 7.020 -8.208 1.00 61.24 H new ATOM 0 HG3 LYS A 13 -13.582 7.060 -7.491 1.00 61.24 H new ATOM 0 HD2 LYS A 13 -12.759 7.973 -5.607 1.00 2.13 H new ATOM 0 HD3 LYS A 13 -11.682 6.610 -5.379 1.00 2.13 H new ATOM 0 HE2 LYS A 13 -10.013 7.657 -6.886 1.00 74.32 H new ATOM 0 HE3 LYS A 13 -11.095 9.007 -7.166 1.00 74.32 H new ATOM 0 HZ1 LYS A 13 -9.444 9.538 -5.495 1.00 21.32 H new ATOM 0 HZ2 LYS A 13 -10.994 9.542 -4.800 1.00 21.32 H new ATOM 0 HZ3 LYS A 13 -9.945 8.234 -4.530 1.00 21.32 H new ATOM 218 N LEU A 14 -14.474 2.921 -8.255 1.00 51.00 N ATOM 219 CA LEU A 14 -15.260 2.339 -9.338 1.00 2.03 C ATOM 220 C LEU A 14 -16.747 2.352 -8.999 1.00 50.02 C ATOM 221 O LEU A 14 -17.595 2.451 -9.886 1.00 41.30 O ATOM 222 CB LEU A 14 -14.801 0.906 -9.614 1.00 44.44 C ATOM 223 CG LEU A 14 -13.363 0.746 -10.111 1.00 54.45 C ATOM 224 CD1 LEU A 14 -12.835 -0.640 -9.779 1.00 21.30 C ATOM 225 CD2 LEU A 14 -13.285 1.004 -11.609 1.00 73.12 C ATOM 0 H LEU A 14 -13.723 2.323 -7.910 1.00 51.00 H new ATOM 0 HA LEU A 14 -15.105 2.943 -10.232 1.00 2.03 H new ATOM 0 HB2 LEU A 14 -14.914 0.327 -8.698 1.00 44.44 H new ATOM 0 HB3 LEU A 14 -15.471 0.467 -10.353 1.00 44.44 H new ATOM 0 HG LEU A 14 -12.739 1.481 -9.603 1.00 54.45 H new ATOM 0 HD11 LEU A 14 -11.811 -0.735 -10.140 1.00 21.30 H new ATOM 0 HD12 LEU A 14 -12.854 -0.788 -8.699 1.00 21.30 H new ATOM 0 HD13 LEU A 14 -13.461 -1.392 -10.259 1.00 21.30 H new ATOM 0 HD21 LEU A 14 -12.255 0.886 -11.945 1.00 73.12 H new ATOM 0 HD22 LEU A 14 -13.922 0.293 -12.134 1.00 73.12 H new ATOM 0 HD23 LEU A 14 -13.622 2.019 -11.821 1.00 73.12 H new ATOM 237 N SER A 15 -17.056 2.253 -7.710 1.00 52.12 N ATOM 238 CA SER A 15 -18.441 2.252 -7.254 1.00 73.12 C ATOM 239 C SER A 15 -19.099 3.604 -7.511 1.00 1.41 C ATOM 240 O SER A 15 -20.322 3.707 -7.596 1.00 21.44 O ATOM 241 CB SER A 15 -18.509 1.914 -5.764 1.00 34.42 C ATOM 242 OG SER A 15 -19.543 2.641 -5.123 1.00 31.55 O ATOM 0 H SER A 15 -16.366 2.172 -6.963 1.00 52.12 H new ATOM 0 HA SER A 15 -18.982 1.492 -7.817 1.00 73.12 H new ATOM 0 HB2 SER A 15 -18.680 0.845 -5.638 1.00 34.42 H new ATOM 0 HB3 SER A 15 -17.553 2.142 -5.292 1.00 34.42 H new ATOM 0 HG SER A 15 -19.567 2.406 -4.172 1.00 31.55 H new ATOM 248 N GLY A 16 -18.276 4.642 -7.634 1.00 32.21 N ATOM 249 CA GLY A 16 -18.795 5.975 -7.879 1.00 63.34 C ATOM 250 C GLY A 16 -18.544 6.442 -9.300 1.00 33.24 C ATOM 251 O GLY A 16 -19.344 7.187 -9.866 1.00 71.41 O ATOM 0 H GLY A 16 -17.260 4.583 -7.568 1.00 32.21 H new ATOM 0 HA2 GLY A 16 -19.867 5.987 -7.680 1.00 63.34 H new ATOM 0 HA3 GLY A 16 -18.333 6.675 -7.183 1.00 63.34 H new ATOM 255 N VAL A 17 -17.429 6.005 -9.877 1.00 34.22 N ATOM 256 CA VAL A 17 -17.075 6.383 -11.239 1.00 51.15 C ATOM 257 C VAL A 17 -18.194 6.036 -12.215 1.00 14.52 C ATOM 258 O VAL A 17 -18.381 6.710 -13.228 1.00 62.15 O ATOM 259 CB VAL A 17 -15.778 5.689 -11.696 1.00 32.54 C ATOM 260 CG1 VAL A 17 -16.072 4.281 -12.193 1.00 13.34 C ATOM 261 CG2 VAL A 17 -15.085 6.509 -12.773 1.00 12.32 C ATOM 0 H VAL A 17 -16.756 5.389 -9.422 1.00 34.22 H new ATOM 0 HA VAL A 17 -16.920 7.462 -11.237 1.00 51.15 H new ATOM 0 HB VAL A 17 -15.106 5.614 -10.841 1.00 32.54 H new ATOM 0 HG11 VAL A 17 -15.144 3.806 -12.512 1.00 13.34 H new ATOM 0 HG12 VAL A 17 -16.521 3.698 -11.389 1.00 13.34 H new ATOM 0 HG13 VAL A 17 -16.763 4.329 -13.035 1.00 13.34 H new ATOM 0 HG21 VAL A 17 -14.171 6.003 -13.084 1.00 12.32 H new ATOM 0 HG22 VAL A 17 -15.749 6.618 -13.631 1.00 12.32 H new ATOM 0 HG23 VAL A 17 -14.838 7.494 -12.378 1.00 12.32 H new ATOM 271 N LYS A 18 -18.939 4.981 -11.902 1.00 5.13 N ATOM 272 CA LYS A 18 -20.042 4.544 -12.749 1.00 11.24 C ATOM 273 C LYS A 18 -21.163 5.579 -12.759 1.00 44.02 C ATOM 274 O LYS A 18 -22.015 5.574 -13.646 1.00 73.13 O ATOM 275 CB LYS A 18 -20.582 3.197 -12.263 1.00 51.02 C ATOM 276 CG LYS A 18 -19.830 2.003 -12.823 1.00 63.55 C ATOM 277 CD LYS A 18 -20.368 0.694 -12.269 1.00 52.22 C ATOM 278 CE LYS A 18 -20.132 -0.458 -13.233 1.00 75.51 C ATOM 279 NZ LYS A 18 -21.286 -1.400 -13.264 1.00 42.05 N ATOM 0 H LYS A 18 -18.798 4.412 -11.067 1.00 5.13 H new ATOM 0 HA LYS A 18 -19.665 4.432 -13.766 1.00 11.24 H new ATOM 0 HB2 LYS A 18 -20.535 3.168 -11.174 1.00 51.02 H new ATOM 0 HB3 LYS A 18 -21.633 3.116 -12.539 1.00 51.02 H new ATOM 0 HG2 LYS A 18 -19.910 1.999 -13.910 1.00 63.55 H new ATOM 0 HG3 LYS A 18 -18.771 2.093 -12.582 1.00 63.55 H new ATOM 0 HD2 LYS A 18 -19.887 0.476 -11.315 1.00 52.22 H new ATOM 0 HD3 LYS A 18 -21.436 0.792 -12.072 1.00 52.22 H new ATOM 0 HE2 LYS A 18 -19.958 -0.064 -14.234 1.00 75.51 H new ATOM 0 HE3 LYS A 18 -19.231 -0.997 -12.941 1.00 75.51 H new ATOM 0 HZ1 LYS A 18 -21.087 -2.171 -13.933 1.00 42.05 H new ATOM 0 HZ2 LYS A 18 -21.437 -1.796 -12.314 1.00 42.05 H new ATOM 0 HZ3 LYS A 18 -22.141 -0.892 -13.567 1.00 42.05 H new ATOM 293 N GLU A 19 -21.153 6.465 -11.768 1.00 41.55 N ATOM 294 CA GLU A 19 -22.169 7.506 -11.666 1.00 1.43 C ATOM 295 C GLU A 19 -22.172 8.388 -12.911 1.00 51.40 C ATOM 296 O GLU A 19 -23.225 8.675 -13.481 1.00 33.33 O ATOM 297 CB GLU A 19 -21.929 8.363 -10.421 1.00 42.31 C ATOM 298 CG GLU A 19 -22.855 9.563 -10.320 1.00 52.44 C ATOM 299 CD GLU A 19 -22.557 10.431 -9.113 1.00 20.00 C ATOM 300 OE1 GLU A 19 -22.396 9.873 -8.007 1.00 64.35 O ATOM 301 OE2 GLU A 19 -22.485 11.667 -9.273 1.00 52.21 O ATOM 0 H GLU A 19 -20.454 6.483 -11.026 1.00 41.55 H new ATOM 0 HA GLU A 19 -23.142 7.021 -11.583 1.00 1.43 H new ATOM 0 HB2 GLU A 19 -22.054 7.743 -9.534 1.00 42.31 H new ATOM 0 HB3 GLU A 19 -20.896 8.711 -10.424 1.00 42.31 H new ATOM 0 HG2 GLU A 19 -22.765 10.163 -11.225 1.00 52.44 H new ATOM 0 HG3 GLU A 19 -23.887 9.217 -10.268 1.00 52.44 H new ATOM 308 N LYS A 20 -20.986 8.817 -13.328 1.00 64.12 N ATOM 309 CA LYS A 20 -20.849 9.666 -14.506 1.00 21.32 C ATOM 310 C LYS A 20 -20.413 8.849 -15.718 1.00 23.32 C ATOM 311 O LYS A 20 -20.781 9.157 -16.851 1.00 5.41 O ATOM 312 CB LYS A 20 -19.837 10.783 -14.240 1.00 15.01 C ATOM 313 CG LYS A 20 -20.095 11.542 -12.949 1.00 64.25 C ATOM 314 CD LYS A 20 -21.371 12.363 -13.030 1.00 62.31 C ATOM 315 CE LYS A 20 -21.231 13.516 -14.012 1.00 25.02 C ATOM 316 NZ LYS A 20 -22.306 14.531 -13.833 1.00 23.42 N ATOM 0 H LYS A 20 -20.105 8.591 -12.867 1.00 64.12 H new ATOM 0 HA LYS A 20 -21.822 10.108 -14.719 1.00 21.32 H new ATOM 0 HB2 LYS A 20 -18.836 10.354 -14.206 1.00 15.01 H new ATOM 0 HB3 LYS A 20 -19.855 11.485 -15.074 1.00 15.01 H new ATOM 0 HG2 LYS A 20 -20.166 10.838 -12.120 1.00 64.25 H new ATOM 0 HG3 LYS A 20 -19.251 12.199 -12.737 1.00 64.25 H new ATOM 0 HD2 LYS A 20 -22.198 11.722 -13.335 1.00 62.31 H new ATOM 0 HD3 LYS A 20 -21.617 12.753 -12.042 1.00 62.31 H new ATOM 0 HE2 LYS A 20 -20.258 13.990 -13.879 1.00 25.02 H new ATOM 0 HE3 LYS A 20 -21.261 13.131 -15.031 1.00 25.02 H new ATOM 0 HZ1 LYS A 20 -22.175 15.300 -14.521 1.00 23.42 H new ATOM 0 HZ2 LYS A 20 -23.233 14.085 -13.985 1.00 23.42 H new ATOM 0 HZ3 LYS A 20 -22.261 14.918 -12.869 1.00 23.42 H new ATOM 330 N MET A 21 -19.628 7.805 -15.471 1.00 31.22 N ATOM 331 CA MET A 21 -19.145 6.942 -16.543 1.00 3.14 C ATOM 332 C MET A 21 -20.308 6.270 -17.266 1.00 5.20 C ATOM 333 O MET A 21 -20.650 6.640 -18.389 1.00 71.44 O ATOM 334 CB MET A 21 -18.195 5.881 -15.983 1.00 73.11 C ATOM 335 CG MET A 21 -17.876 4.770 -16.970 1.00 72.12 C ATOM 336 SD MET A 21 -16.820 3.492 -16.260 1.00 52.34 S ATOM 337 CE MET A 21 -15.297 3.775 -17.159 1.00 23.41 C ATOM 0 H MET A 21 -19.313 7.536 -14.539 1.00 31.22 H new ATOM 0 HA MET A 21 -18.605 7.561 -17.259 1.00 3.14 H new ATOM 0 HB2 MET A 21 -17.266 6.362 -15.677 1.00 73.11 H new ATOM 0 HB3 MET A 21 -18.638 5.445 -15.088 1.00 73.11 H new ATOM 0 HG2 MET A 21 -18.806 4.317 -17.315 1.00 72.12 H new ATOM 0 HG3 MET A 21 -17.386 5.196 -17.845 1.00 72.12 H new ATOM 0 HE1 MET A 21 -14.543 3.060 -16.831 1.00 23.41 H new ATOM 0 HE2 MET A 21 -15.476 3.649 -18.227 1.00 23.41 H new ATOM 0 HE3 MET A 21 -14.944 4.788 -16.967 1.00 23.41 H new ATOM 347 N LYS A 22 -20.911 5.281 -16.615 1.00 51.44 N ATOM 348 CA LYS A 22 -22.036 4.558 -17.195 1.00 73.14 C ATOM 349 C LYS A 22 -23.105 5.525 -17.697 1.00 24.44 C ATOM 350 O LYS A 22 -23.842 5.218 -18.632 1.00 53.10 O ATOM 351 CB LYS A 22 -22.641 3.603 -16.164 1.00 73.30 C ATOM 352 CG LYS A 22 -23.272 2.365 -16.778 1.00 24.31 C ATOM 353 CD LYS A 22 -24.248 1.703 -15.820 1.00 73.02 C ATOM 354 CE LYS A 22 -25.133 0.694 -16.536 1.00 33.23 C ATOM 355 NZ LYS A 22 -26.478 1.255 -16.844 1.00 2.14 N ATOM 0 H LYS A 22 -20.639 4.962 -15.685 1.00 51.44 H new ATOM 0 HA LYS A 22 -21.666 3.981 -18.043 1.00 73.14 H new ATOM 0 HB2 LYS A 22 -21.863 3.295 -15.465 1.00 73.30 H new ATOM 0 HB3 LYS A 22 -23.396 4.136 -15.586 1.00 73.30 H new ATOM 0 HG2 LYS A 22 -23.791 2.638 -17.697 1.00 24.31 H new ATOM 0 HG3 LYS A 22 -22.491 1.655 -17.052 1.00 24.31 H new ATOM 0 HD2 LYS A 22 -23.696 1.204 -15.024 1.00 73.02 H new ATOM 0 HD3 LYS A 22 -24.870 2.464 -15.348 1.00 73.02 H new ATOM 0 HE2 LYS A 22 -24.650 0.380 -17.461 1.00 33.23 H new ATOM 0 HE3 LYS A 22 -25.244 -0.196 -15.916 1.00 33.23 H new ATOM 0 HZ1 LYS A 22 -27.050 0.537 -17.332 1.00 2.14 H new ATOM 0 HZ2 LYS A 22 -26.950 1.532 -15.959 1.00 2.14 H new ATOM 0 HZ3 LYS A 22 -26.374 2.089 -17.456 1.00 2.14 H new ATOM 369 N ASN A 23 -23.180 6.693 -17.068 1.00 51.44 N ATOM 370 CA ASN A 23 -24.158 7.705 -17.452 1.00 2.41 C ATOM 371 C ASN A 23 -23.794 8.332 -18.795 1.00 34.42 C ATOM 372 O ASN A 23 -24.617 8.386 -19.709 1.00 12.43 O ATOM 373 CB ASN A 23 -24.247 8.791 -16.378 1.00 1.24 C ATOM 374 CG ASN A 23 -25.400 9.747 -16.616 1.00 1.00 C ATOM 375 OD1 ASN A 23 -25.710 10.091 -17.757 1.00 31.13 O ATOM 376 ND2 ASN A 23 -26.041 10.181 -15.537 1.00 41.31 N ATOM 0 H ASN A 23 -22.576 6.962 -16.291 1.00 51.44 H new ATOM 0 HA ASN A 23 -25.128 7.218 -17.549 1.00 2.41 H new ATOM 0 HB2 ASN A 23 -24.363 8.323 -15.401 1.00 1.24 H new ATOM 0 HB3 ASN A 23 -23.313 9.352 -16.354 1.00 1.24 H new ATOM 0 HD21 ASN A 23 -26.825 10.826 -15.635 1.00 41.31 H new ATOM 0 HD22 ASN A 23 -25.749 9.869 -14.611 1.00 41.31 H new ATOM 383 N SER A 24 -22.556 8.802 -18.907 1.00 13.15 N ATOM 384 CA SER A 24 -22.084 9.427 -20.136 1.00 52.44 C ATOM 385 C SER A 24 -21.717 8.373 -21.176 1.00 33.41 C ATOM 386 O SER A 24 -22.205 7.244 -21.129 1.00 1.55 O ATOM 387 CB SER A 24 -20.874 10.319 -19.849 1.00 35.44 C ATOM 388 OG SER A 24 -20.593 11.168 -20.948 1.00 35.41 O ATOM 0 H SER A 24 -21.862 8.762 -18.161 1.00 13.15 H new ATOM 0 HA SER A 24 -22.892 10.040 -20.535 1.00 52.44 H new ATOM 0 HB2 SER A 24 -21.065 10.921 -18.960 1.00 35.44 H new ATOM 0 HB3 SER A 24 -20.004 9.699 -19.633 1.00 35.44 H new ATOM 0 HG SER A 24 -19.817 11.729 -20.738 1.00 35.41 H new TER 394 SER A 24