USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 366 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 33 ASN : amide:sc= 0.0976 K(o=0.29,f=-1.6) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -117:sc= 0.194 (180deg=0.262) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 83:sc= 1.28 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -11.5! C(o=-12!,f=-14!) USER MOD Single : A 26 SER OG : rot 82:sc= 0.456 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2! C(o=-2!,f=-3.5!) USER MOD Single : A 38 LYS NZ :NH3+ 163:sc=-0.00676 (180deg=-0.11) USER MOD Single : A 39 LYS NZ :NH3+ -150:sc= -0.0985 (180deg=-0.6) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -28.245 4.226 0.707 1.00 0.00 N ATOM 2 CA ALA A 1 -27.783 3.291 -0.352 1.00 0.00 C ATOM 3 C ALA A 1 -28.313 1.883 -0.106 1.00 0.00 C ATOM 4 O ALA A 1 -27.826 1.170 0.771 1.00 0.00 O ATOM 5 CB ALA A 1 -26.263 3.279 -0.415 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.871 5.178 0.517 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.285 4.257 0.713 1.00 0.00 H new ATOM 0 H3 ALA A 1 -27.903 3.898 1.633 1.00 0.00 H new ATOM 0 HA ALA A 1 -28.174 3.638 -1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -25.937 2.590 -1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -25.900 4.282 -0.641 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -25.862 2.956 0.546 1.00 0.00 H new ATOM 13 N LYS A 2 -29.314 1.487 -0.886 1.00 0.00 N ATOM 14 CA LYS A 2 -29.909 0.163 -0.750 1.00 0.00 C ATOM 15 C LYS A 2 -29.748 -0.645 -2.035 1.00 0.00 C ATOM 16 O LYS A 2 -29.824 -1.873 -2.019 1.00 0.00 O ATOM 17 CB LYS A 2 -31.391 0.281 -0.381 1.00 0.00 C ATOM 18 CG LYS A 2 -32.276 0.727 -1.533 1.00 0.00 C ATOM 19 CD LYS A 2 -32.112 2.212 -1.818 1.00 0.00 C ATOM 20 CE LYS A 2 -33.431 2.956 -1.676 1.00 0.00 C ATOM 21 NZ LYS A 2 -33.228 4.379 -1.284 1.00 0.00 N ATOM 0 H LYS A 2 -29.729 2.064 -1.618 1.00 0.00 H new ATOM 0 HA LYS A 2 -29.386 -0.362 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.743 -0.684 -0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -31.496 0.989 0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -32.028 0.154 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -33.318 0.514 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -31.378 2.636 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -31.723 2.349 -2.827 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -33.975 2.914 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -34.050 2.459 -0.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -34.151 4.850 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -32.732 4.420 -0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -32.659 4.861 -2.009 1.00 0.00 H new ATOM 35 N ILE A 3 -29.523 0.050 -3.147 1.00 0.00 N ATOM 36 CA ILE A 3 -29.350 -0.611 -4.437 1.00 0.00 C ATOM 37 C ILE A 3 -27.871 -0.816 -4.760 1.00 0.00 C ATOM 38 O ILE A 3 -27.460 -1.907 -5.157 1.00 0.00 O ATOM 39 CB ILE A 3 -30.008 0.185 -5.582 1.00 0.00 C ATOM 40 CG1 ILE A 3 -31.339 0.786 -5.125 1.00 0.00 C ATOM 41 CG2 ILE A 3 -30.217 -0.710 -6.794 1.00 0.00 C ATOM 42 CD1 ILE A 3 -31.552 2.211 -5.586 1.00 0.00 C ATOM 0 H ILE A 3 -29.456 1.067 -3.181 1.00 0.00 H new ATOM 0 HA ILE A 3 -29.841 -1.581 -4.355 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.342 1.001 -5.862 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -32.155 0.167 -5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.387 0.754 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -30.682 -0.135 -7.595 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -29.255 -1.093 -7.134 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -30.864 -1.544 -6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -32.516 2.570 -5.225 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -30.757 2.844 -5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -31.537 2.247 -6.675 1.00 0.00 H new ATOM 54 N PRO A 4 -27.051 0.235 -4.594 1.00 0.00 N ATOM 55 CA PRO A 4 -25.620 0.176 -4.867 1.00 0.00 C ATOM 56 C PRO A 4 -24.811 -0.255 -3.649 1.00 0.00 C ATOM 57 O PRO A 4 -23.626 0.055 -3.535 1.00 0.00 O ATOM 58 CB PRO A 4 -25.305 1.621 -5.236 1.00 0.00 C ATOM 59 CG PRO A 4 -26.247 2.438 -4.410 1.00 0.00 C ATOM 60 CD PRO A 4 -27.455 1.572 -4.128 1.00 0.00 C ATOM 0 HA PRO A 4 -25.368 -0.554 -5.636 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -24.267 1.869 -5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -25.455 1.800 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -25.772 2.751 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -26.538 3.345 -4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.703 1.567 -3.067 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -28.336 1.931 -4.660 1.00 0.00 H new ATOM 68 N ILE A 5 -25.462 -0.971 -2.738 1.00 0.00 N ATOM 69 CA ILE A 5 -24.813 -1.445 -1.527 1.00 0.00 C ATOM 70 C ILE A 5 -23.495 -2.142 -1.838 1.00 0.00 C ATOM 71 O ILE A 5 -22.470 -1.858 -1.219 1.00 0.00 O ATOM 72 CB ILE A 5 -25.728 -2.412 -0.758 1.00 0.00 C ATOM 73 CG1 ILE A 5 -25.975 -3.678 -1.581 1.00 0.00 C ATOM 74 CG2 ILE A 5 -27.045 -1.732 -0.413 1.00 0.00 C ATOM 75 CD1 ILE A 5 -27.014 -4.598 -0.979 1.00 0.00 C ATOM 0 H ILE A 5 -26.444 -1.235 -2.819 1.00 0.00 H new ATOM 0 HA ILE A 5 -24.610 -0.570 -0.909 1.00 0.00 H new ATOM 0 HB ILE A 5 -25.234 -2.696 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -26.292 -3.393 -2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -25.036 -4.222 -1.685 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -27.683 -2.429 0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -26.851 -0.857 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -27.546 -1.423 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -27.137 -5.474 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -26.690 -4.913 0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -27.965 -4.071 -0.900 1.00 0.00 H new ATOM 87 N LYS A 6 -23.529 -3.055 -2.800 1.00 0.00 N ATOM 88 CA LYS A 6 -22.335 -3.794 -3.195 1.00 0.00 C ATOM 89 C LYS A 6 -21.252 -2.843 -3.691 1.00 0.00 C ATOM 90 O LYS A 6 -20.065 -3.166 -3.658 1.00 0.00 O ATOM 91 CB LYS A 6 -22.675 -4.815 -4.282 1.00 0.00 C ATOM 92 CG LYS A 6 -23.080 -6.174 -3.734 1.00 0.00 C ATOM 93 CD LYS A 6 -22.099 -6.665 -2.682 1.00 0.00 C ATOM 94 CE LYS A 6 -21.647 -8.089 -2.961 1.00 0.00 C ATOM 95 NZ LYS A 6 -20.279 -8.350 -2.437 1.00 0.00 N ATOM 0 H LYS A 6 -24.370 -3.302 -3.322 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.957 -4.323 -2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -23.486 -4.423 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -21.812 -4.939 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -24.078 -6.110 -3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -23.132 -6.895 -4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -21.231 -6.006 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.565 -6.617 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.349 -8.788 -2.507 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.665 -8.272 -4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.008 -9.332 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.604 -7.700 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.267 -8.201 -1.408 1.00 0.00 H new ATOM 109 N ALA A 7 -21.671 -1.667 -4.146 1.00 0.00 N ATOM 110 CA ALA A 7 -20.738 -0.666 -4.645 1.00 0.00 C ATOM 111 C ALA A 7 -19.983 -0.010 -3.496 1.00 0.00 C ATOM 112 O ALA A 7 -18.781 0.239 -3.591 1.00 0.00 O ATOM 113 CB ALA A 7 -21.477 0.383 -5.463 1.00 0.00 C ATOM 0 H ALA A 7 -22.651 -1.385 -4.179 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.013 -1.164 -5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.767 1.125 -5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.970 -0.096 -6.309 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.223 0.873 -4.837 1.00 0.00 H new ATOM 119 N ILE A 8 -20.697 0.267 -2.411 1.00 0.00 N ATOM 120 CA ILE A 8 -20.096 0.894 -1.243 1.00 0.00 C ATOM 121 C ILE A 8 -19.043 -0.013 -0.615 1.00 0.00 C ATOM 122 O ILE A 8 -17.995 0.452 -0.166 1.00 0.00 O ATOM 123 CB ILE A 8 -21.168 1.265 -0.192 1.00 0.00 C ATOM 124 CG1 ILE A 8 -21.419 0.107 0.780 1.00 0.00 C ATOM 125 CG2 ILE A 8 -22.464 1.665 -0.881 1.00 0.00 C ATOM 126 CD1 ILE A 8 -20.444 0.068 1.937 1.00 0.00 C ATOM 0 H ILE A 8 -21.693 0.067 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.611 1.810 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.795 2.112 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.433 0.186 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.360 -0.835 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -23.210 1.924 -0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -22.283 2.526 -1.525 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -22.828 0.832 -1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -20.681 -0.776 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.429 -0.042 1.554 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -20.519 0.994 2.507 1.00 0.00 H new ATOM 138 N LYS A 9 -19.325 -1.310 -0.594 1.00 0.00 N ATOM 139 CA LYS A 9 -18.397 -2.279 -0.032 1.00 0.00 C ATOM 140 C LYS A 9 -17.144 -2.367 -0.890 1.00 0.00 C ATOM 141 O LYS A 9 -16.034 -2.496 -0.378 1.00 0.00 O ATOM 142 CB LYS A 9 -19.058 -3.654 0.072 1.00 0.00 C ATOM 143 CG LYS A 9 -20.428 -3.622 0.729 1.00 0.00 C ATOM 144 CD LYS A 9 -20.391 -4.237 2.118 1.00 0.00 C ATOM 145 CE LYS A 9 -21.131 -3.377 3.129 1.00 0.00 C ATOM 146 NZ LYS A 9 -21.839 -4.200 4.147 1.00 0.00 N ATOM 0 H LYS A 9 -20.188 -1.713 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.117 -1.949 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.153 -4.079 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.407 -4.319 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.778 -2.592 0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.143 -4.162 0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -20.837 -5.231 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.355 -4.362 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -20.424 -2.713 3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.851 -2.744 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -22.331 -3.575 4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -22.532 -4.816 3.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.150 -4.785 4.661 1.00 0.00 H new ATOM 160 N THR A 10 -17.334 -2.290 -2.203 1.00 0.00 N ATOM 161 CA THR A 10 -16.222 -2.358 -3.140 1.00 0.00 C ATOM 162 C THR A 10 -15.205 -1.262 -2.855 1.00 0.00 C ATOM 163 O THR A 10 -13.997 -1.494 -2.909 1.00 0.00 O ATOM 164 CB THR A 10 -16.729 -2.238 -4.578 1.00 0.00 C ATOM 165 OG1 THR A 10 -17.691 -3.240 -4.856 1.00 0.00 O ATOM 166 CG2 THR A 10 -15.629 -2.356 -5.612 1.00 0.00 C ATOM 0 H THR A 10 -18.249 -2.180 -2.641 1.00 0.00 H new ATOM 0 HA THR A 10 -15.734 -3.324 -3.015 1.00 0.00 H new ATOM 0 HB THR A 10 -17.166 -1.242 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 10 -18.569 -2.948 -4.534 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.056 -2.262 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 10 -14.896 -1.565 -5.455 1.00 0.00 H new ATOM 0 HG23 THR A 10 -15.142 -3.326 -5.516 1.00 0.00 H new ATOM 174 N VAL A 11 -15.697 -0.068 -2.547 1.00 0.00 N ATOM 175 CA VAL A 11 -14.823 1.058 -2.250 1.00 0.00 C ATOM 176 C VAL A 11 -13.999 0.787 -1.000 1.00 0.00 C ATOM 177 O VAL A 11 -12.781 0.970 -0.993 1.00 0.00 O ATOM 178 CB VAL A 11 -15.621 2.359 -2.060 1.00 0.00 C ATOM 179 CG1 VAL A 11 -14.719 3.471 -1.548 1.00 0.00 C ATOM 180 CG2 VAL A 11 -16.289 2.761 -3.365 1.00 0.00 C ATOM 0 H VAL A 11 -16.693 0.144 -2.497 1.00 0.00 H new ATOM 0 HA VAL A 11 -14.157 1.180 -3.104 1.00 0.00 H new ATOM 0 HB VAL A 11 -16.398 2.186 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -15.302 4.383 -1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -14.288 3.178 -0.590 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.919 3.650 -2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -16.851 3.683 -3.217 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -15.528 2.918 -4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.968 1.970 -3.685 1.00 0.00 H new ATOM 190 N GLY A 12 -14.670 0.340 0.053 1.00 0.00 N ATOM 191 CA GLY A 12 -13.982 0.038 1.292 1.00 0.00 C ATOM 192 C GLY A 12 -12.898 -1.003 1.099 1.00 0.00 C ATOM 193 O GLY A 12 -11.931 -1.053 1.860 1.00 0.00 O ATOM 0 H GLY A 12 -15.677 0.181 0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.541 0.950 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.701 -0.320 2.029 1.00 0.00 H new ATOM 197 N LYS A 13 -13.060 -1.834 0.073 1.00 0.00 N ATOM 198 CA LYS A 13 -12.087 -2.877 -0.226 1.00 0.00 C ATOM 199 C LYS A 13 -10.922 -2.314 -1.031 1.00 0.00 C ATOM 200 O LYS A 13 -9.777 -2.733 -0.861 1.00 0.00 O ATOM 201 CB LYS A 13 -12.748 -4.022 -0.997 1.00 0.00 C ATOM 202 CG LYS A 13 -14.194 -4.268 -0.602 1.00 0.00 C ATOM 203 CD LYS A 13 -14.472 -5.747 -0.390 1.00 0.00 C ATOM 204 CE LYS A 13 -15.952 -6.007 -0.158 1.00 0.00 C ATOM 205 NZ LYS A 13 -16.687 -6.207 -1.437 1.00 0.00 N ATOM 0 H LYS A 13 -13.856 -1.804 -0.564 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.704 -3.262 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.704 -3.803 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.176 -4.935 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.420 -3.720 0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.855 -3.880 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.134 -6.310 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.900 -6.107 0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.071 -6.889 0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.388 -5.167 0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.692 -6.381 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.595 -5.356 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.288 -7.024 -1.942 1.00 0.00 H new ATOM 219 N ALA A 14 -11.219 -1.358 -1.906 1.00 0.00 N ATOM 220 CA ALA A 14 -10.190 -0.737 -2.731 1.00 0.00 C ATOM 221 C ALA A 14 -9.311 0.184 -1.895 1.00 0.00 C ATOM 222 O ALA A 14 -8.115 0.322 -2.152 1.00 0.00 O ATOM 223 CB ALA A 14 -10.824 0.030 -3.882 1.00 0.00 C ATOM 0 H ALA A 14 -12.161 -0.998 -2.061 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.561 -1.525 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.042 0.488 -4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.407 -0.655 -4.498 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.477 0.807 -3.485 1.00 0.00 H new ATOM 229 N VAL A 15 -9.913 0.807 -0.887 1.00 0.00 N ATOM 230 CA VAL A 15 -9.187 1.710 -0.005 1.00 0.00 C ATOM 231 C VAL A 15 -8.362 0.927 1.008 1.00 0.00 C ATOM 232 O VAL A 15 -7.284 1.359 1.416 1.00 0.00 O ATOM 233 CB VAL A 15 -10.145 2.654 0.745 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.367 3.618 1.626 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.024 3.410 -0.240 1.00 0.00 C ATOM 0 H VAL A 15 -10.902 0.702 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.524 2.307 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.789 2.054 1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.062 4.276 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.784 3.055 2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.696 4.215 1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.695 4.073 0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.397 3.999 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.610 2.700 -0.824 1.00 0.00 H new ATOM 245 N GLY A 16 -8.875 -0.233 1.404 1.00 0.00 N ATOM 246 CA GLY A 16 -8.171 -1.067 2.359 1.00 0.00 C ATOM 247 C GLY A 16 -7.023 -1.820 1.719 1.00 0.00 C ATOM 248 O GLY A 16 -6.004 -2.077 2.360 1.00 0.00 O ATOM 0 H GLY A 16 -9.766 -0.610 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.790 -0.446 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.868 -1.778 2.802 1.00 0.00 H new ATOM 252 N LYS A 17 -7.188 -2.169 0.446 1.00 0.00 N ATOM 253 CA LYS A 17 -6.157 -2.891 -0.287 1.00 0.00 C ATOM 254 C LYS A 17 -5.154 -1.921 -0.899 1.00 0.00 C ATOM 255 O LYS A 17 -3.963 -2.218 -0.987 1.00 0.00 O ATOM 256 CB LYS A 17 -6.788 -3.757 -1.379 1.00 0.00 C ATOM 257 CG LYS A 17 -5.803 -4.210 -2.444 1.00 0.00 C ATOM 258 CD LYS A 17 -5.504 -3.098 -3.436 1.00 0.00 C ATOM 259 CE LYS A 17 -5.469 -3.619 -4.864 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.462 -2.929 -5.733 1.00 0.00 N ATOM 0 H LYS A 17 -8.026 -1.963 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.629 -3.538 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.241 -4.635 -0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.593 -3.197 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.877 -4.535 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.209 -5.072 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.262 -2.319 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.546 -2.639 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.469 -3.482 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.669 -4.690 -4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.406 -3.314 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.419 -3.081 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.256 -1.910 -5.754 1.00 0.00 H new ATOM 274 N GLY A 18 -5.641 -0.755 -1.310 1.00 0.00 N ATOM 275 CA GLY A 18 -4.766 0.242 -1.894 1.00 0.00 C ATOM 276 C GLY A 18 -3.827 0.834 -0.864 1.00 0.00 C ATOM 277 O GLY A 18 -2.631 0.991 -1.116 1.00 0.00 O ATOM 0 H GLY A 18 -6.622 -0.484 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.186 -0.209 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.365 1.036 -2.340 1.00 0.00 H new ATOM 281 N LEU A 19 -4.372 1.151 0.305 1.00 0.00 N ATOM 282 CA LEU A 19 -3.581 1.717 1.389 1.00 0.00 C ATOM 283 C LEU A 19 -2.638 0.666 1.961 1.00 0.00 C ATOM 284 O LEU A 19 -1.475 0.950 2.252 1.00 0.00 O ATOM 285 CB LEU A 19 -4.497 2.260 2.489 1.00 0.00 C ATOM 286 CG LEU A 19 -3.894 2.265 3.895 1.00 0.00 C ATOM 287 CD1 LEU A 19 -2.539 2.955 3.890 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.839 2.944 4.876 1.00 0.00 C ATOM 0 H LEU A 19 -5.360 1.025 0.526 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.987 2.540 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.784 3.279 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.411 1.666 2.505 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.751 1.233 4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.124 2.950 4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.864 2.426 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.656 3.984 3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.395 2.939 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.013 3.973 4.561 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.787 2.407 4.899 1.00 0.00 H new ATOM 300 N ARG A 20 -3.145 -0.554 2.110 1.00 0.00 N ATOM 301 CA ARG A 20 -2.343 -1.648 2.638 1.00 0.00 C ATOM 302 C ARG A 20 -1.087 -1.835 1.798 1.00 0.00 C ATOM 303 O ARG A 20 -0.008 -2.116 2.323 1.00 0.00 O ATOM 304 CB ARG A 20 -3.153 -2.945 2.670 1.00 0.00 C ATOM 305 CG ARG A 20 -2.411 -4.104 3.316 1.00 0.00 C ATOM 306 CD ARG A 20 -1.554 -3.634 4.480 1.00 0.00 C ATOM 307 NE ARG A 20 -2.364 -3.229 5.626 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.870 -3.021 6.842 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.573 -3.179 7.069 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.673 -2.653 7.831 1.00 0.00 N ATOM 0 H ARG A 20 -4.104 -0.808 1.873 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.051 -1.398 3.658 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.082 -2.771 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.425 -3.220 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.128 -4.847 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.781 -4.594 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.877 -4.435 4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.935 -2.796 4.159 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.366 -3.098 5.485 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.047 -3.461 6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.195 -3.019 8.003 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.671 -2.529 7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.293 -2.494 8.764 1.00 0.00 H new ATOM 324 N ALA A 21 -1.230 -1.666 0.488 1.00 0.00 N ATOM 325 CA ALA A 21 -0.102 -1.804 -0.421 1.00 0.00 C ATOM 326 C ALA A 21 0.929 -0.724 -0.146 1.00 0.00 C ATOM 327 O ALA A 21 2.129 -0.994 -0.091 1.00 0.00 O ATOM 328 CB ALA A 21 -0.569 -1.747 -1.867 1.00 0.00 C ATOM 0 H ALA A 21 -2.114 -1.434 0.035 1.00 0.00 H new ATOM 0 HA ALA A 21 0.362 -2.776 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.289 -1.852 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.274 -2.557 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.058 -0.791 -2.054 1.00 0.00 H new ATOM 334 N ILE A 22 0.451 0.497 0.057 1.00 0.00 N ATOM 335 CA ILE A 22 1.332 1.609 0.363 1.00 0.00 C ATOM 336 C ILE A 22 1.978 1.385 1.726 1.00 0.00 C ATOM 337 O ILE A 22 2.919 2.081 2.104 1.00 0.00 O ATOM 338 CB ILE A 22 0.568 2.954 0.351 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.359 3.436 -1.088 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.309 4.010 1.161 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.187 2.314 -2.090 1.00 0.00 C ATOM 0 H ILE A 22 -0.539 0.739 0.015 1.00 0.00 H new ATOM 0 HA ILE A 22 2.103 1.659 -0.406 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.406 2.794 0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.521 4.079 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.212 4.047 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.751 4.946 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.408 3.674 2.193 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.300 4.167 0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.044 2.734 -3.086 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.076 1.684 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.683 1.716 -1.820 1.00 0.00 H new ATOM 353 N ASN A 23 1.459 0.398 2.458 1.00 0.00 N ATOM 354 CA ASN A 23 1.976 0.064 3.775 1.00 0.00 C ATOM 355 C ASN A 23 3.296 -0.680 3.660 1.00 0.00 C ATOM 356 O ASN A 23 4.340 -0.187 4.089 1.00 0.00 O ATOM 357 CB ASN A 23 0.938 -0.765 4.543 1.00 0.00 C ATOM 358 CG ASN A 23 1.375 -2.186 4.866 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.112 -3.117 4.105 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.043 -2.356 6.000 1.00 0.00 N ATOM 0 H ASN A 23 0.678 -0.183 2.154 1.00 0.00 H new ATOM 0 HA ASN A 23 2.164 0.984 4.328 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.700 -0.252 5.475 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.020 -0.806 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.360 -3.287 6.270 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.239 -1.556 6.601 1.00 0.00 H new ATOM 367 N ILE A 24 3.246 -1.861 3.062 1.00 0.00 N ATOM 368 CA ILE A 24 4.444 -2.652 2.880 1.00 0.00 C ATOM 369 C ILE A 24 5.433 -1.851 2.064 1.00 0.00 C ATOM 370 O ILE A 24 6.646 -2.044 2.154 1.00 0.00 O ATOM 371 CB ILE A 24 4.160 -3.992 2.179 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.564 -3.755 0.786 1.00 0.00 C ATOM 373 CG2 ILE A 24 3.247 -4.859 3.035 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.068 -3.969 0.708 1.00 0.00 C ATOM 0 H ILE A 24 2.393 -2.287 2.698 1.00 0.00 H new ATOM 0 HA ILE A 24 4.850 -2.885 3.865 1.00 0.00 H new ATOM 0 HB ILE A 24 5.101 -4.526 2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.791 -2.735 0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.053 -4.422 0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.057 -5.803 2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.726 -5.056 3.994 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.303 -4.340 3.201 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.726 -3.781 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.832 -4.996 0.986 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.566 -3.284 1.391 1.00 0.00 H new ATOM 386 N ALA A 25 4.893 -0.921 1.284 1.00 0.00 N ATOM 387 CA ALA A 25 5.708 -0.053 0.467 1.00 0.00 C ATOM 388 C ALA A 25 6.207 1.115 1.305 1.00 0.00 C ATOM 389 O ALA A 25 7.225 1.733 0.990 1.00 0.00 O ATOM 390 CB ALA A 25 4.924 0.447 -0.736 1.00 0.00 C ATOM 0 H ALA A 25 3.890 -0.755 1.206 1.00 0.00 H new ATOM 0 HA ALA A 25 6.564 -0.617 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.557 1.099 -1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.601 -0.402 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.050 1.003 -0.396 1.00 0.00 H new ATOM 396 N SER A 26 5.480 1.407 2.383 1.00 0.00 N ATOM 397 CA SER A 26 5.846 2.497 3.279 1.00 0.00 C ATOM 398 C SER A 26 7.046 2.106 4.136 1.00 0.00 C ATOM 399 O SER A 26 7.934 2.920 4.389 1.00 0.00 O ATOM 400 CB SER A 26 4.664 2.872 4.176 1.00 0.00 C ATOM 401 OG SER A 26 4.032 4.056 3.719 1.00 0.00 O ATOM 0 H SER A 26 4.636 0.903 2.655 1.00 0.00 H new ATOM 0 HA SER A 26 6.116 3.361 2.672 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.943 2.055 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.011 3.013 5.200 1.00 0.00 H new ATOM 0 HG SER A 26 3.412 3.836 2.993 1.00 0.00 H new ATOM 407 N THR A 27 7.067 0.851 4.576 1.00 0.00 N ATOM 408 CA THR A 27 8.159 0.348 5.400 1.00 0.00 C ATOM 409 C THR A 27 9.397 0.084 4.550 1.00 0.00 C ATOM 410 O THR A 27 10.526 0.278 5.000 1.00 0.00 O ATOM 411 CB THR A 27 7.739 -0.933 6.123 1.00 0.00 C ATOM 412 OG1 THR A 27 6.511 -0.745 6.804 1.00 0.00 O ATOM 413 CG2 THR A 27 8.758 -1.410 7.135 1.00 0.00 C ATOM 0 H THR A 27 6.340 0.165 4.375 1.00 0.00 H new ATOM 0 HA THR A 27 8.401 1.108 6.143 1.00 0.00 H new ATOM 0 HB THR A 27 7.645 -1.688 5.343 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.259 -1.576 7.259 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.398 -2.322 7.611 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.704 -1.612 6.632 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.907 -0.640 7.892 1.00 0.00 H new ATOM 421 N ALA A 28 9.175 -0.354 3.315 1.00 0.00 N ATOM 422 CA ALA A 28 10.270 -0.638 2.397 1.00 0.00 C ATOM 423 C ALA A 28 10.804 0.649 1.779 1.00 0.00 C ATOM 424 O ALA A 28 11.917 0.684 1.255 1.00 0.00 O ATOM 425 CB ALA A 28 9.815 -1.601 1.310 1.00 0.00 C ATOM 0 H ALA A 28 8.246 -0.520 2.928 1.00 0.00 H new ATOM 0 HA ALA A 28 11.077 -1.106 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.645 -1.803 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.483 -2.534 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.991 -1.157 0.752 1.00 0.00 H new ATOM 431 N ASN A 29 10.002 1.706 1.849 1.00 0.00 N ATOM 432 CA ASN A 29 10.390 2.999 1.304 1.00 0.00 C ATOM 433 C ASN A 29 11.515 3.610 2.136 1.00 0.00 C ATOM 434 O ASN A 29 12.640 3.766 1.661 1.00 0.00 O ATOM 435 CB ASN A 29 9.165 3.929 1.243 1.00 0.00 C ATOM 436 CG ASN A 29 9.423 5.321 1.794 1.00 0.00 C ATOM 437 OD1 ASN A 29 10.438 5.946 1.488 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.499 5.810 2.613 1.00 0.00 N ATOM 0 H ASN A 29 9.077 1.691 2.279 1.00 0.00 H new ATOM 0 HA ASN A 29 10.765 2.865 0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.836 4.014 0.207 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.347 3.474 1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.615 6.740 3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.673 5.256 2.839 1.00 0.00 H new ATOM 445 N ASP A 30 11.201 3.948 3.380 1.00 0.00 N ATOM 446 CA ASP A 30 12.185 4.534 4.283 1.00 0.00 C ATOM 447 C ASP A 30 13.476 3.725 4.261 1.00 0.00 C ATOM 448 O ASP A 30 14.574 4.283 4.254 1.00 0.00 O ATOM 449 CB ASP A 30 11.630 4.598 5.707 1.00 0.00 C ATOM 450 CG ASP A 30 12.702 4.916 6.731 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.214 6.055 6.720 1.00 0.00 O ATOM 452 OD2 ASP A 30 13.027 4.027 7.546 1.00 0.00 O ATOM 0 H ASP A 30 10.274 3.827 3.787 1.00 0.00 H new ATOM 0 HA ASP A 30 12.401 5.547 3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.848 5.356 5.756 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.165 3.644 5.956 1.00 0.00 H new ATOM 457 N VAL A 31 13.332 2.406 4.242 1.00 0.00 N ATOM 458 CA VAL A 31 14.479 1.507 4.211 1.00 0.00 C ATOM 459 C VAL A 31 15.282 1.699 2.934 1.00 0.00 C ATOM 460 O VAL A 31 16.503 1.853 2.966 1.00 0.00 O ATOM 461 CB VAL A 31 14.034 0.036 4.300 1.00 0.00 C ATOM 462 CG1 VAL A 31 15.199 -0.897 4.007 1.00 0.00 C ATOM 463 CG2 VAL A 31 13.433 -0.258 5.663 1.00 0.00 C ATOM 0 H VAL A 31 12.428 1.933 4.248 1.00 0.00 H new ATOM 0 HA VAL A 31 15.100 1.748 5.074 1.00 0.00 H new ATOM 0 HB VAL A 31 13.266 -0.137 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.863 -1.932 4.075 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.576 -0.704 3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.994 -0.725 4.733 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.124 -1.302 5.707 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.176 -0.066 6.437 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.567 0.383 5.825 1.00 0.00 H new ATOM 473 N PHE A 32 14.580 1.685 1.811 1.00 0.00 N ATOM 474 CA PHE A 32 15.209 1.854 0.506 1.00 0.00 C ATOM 475 C PHE A 32 15.927 3.197 0.411 1.00 0.00 C ATOM 476 O PHE A 32 16.715 3.424 -0.507 1.00 0.00 O ATOM 477 CB PHE A 32 14.159 1.746 -0.602 1.00 0.00 C ATOM 478 CG PHE A 32 14.603 2.334 -1.911 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.367 1.590 -2.795 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.258 3.631 -2.255 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.777 2.128 -4.000 1.00 0.00 C ATOM 482 CE2 PHE A 32 14.665 4.174 -3.459 1.00 0.00 C ATOM 483 CZ PHE A 32 15.426 3.422 -4.333 1.00 0.00 C ATOM 0 H PHE A 32 13.569 1.558 1.776 1.00 0.00 H new ATOM 0 HA PHE A 32 15.948 1.062 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.908 0.696 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.248 2.249 -0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.645 0.578 -2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.665 4.224 -1.575 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.372 1.537 -4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.388 5.186 -3.716 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.746 3.845 -5.274 1.00 0.00 H new ATOM 493 N ASN A 33 15.647 4.088 1.358 1.00 0.00 N ATOM 494 CA ASN A 33 16.268 5.408 1.367 1.00 0.00 C ATOM 495 C ASN A 33 17.155 5.597 2.596 1.00 0.00 C ATOM 496 O ASN A 33 17.802 6.633 2.748 1.00 0.00 O ATOM 497 CB ASN A 33 15.196 6.499 1.327 1.00 0.00 C ATOM 498 CG ASN A 33 15.779 7.870 1.049 1.00 0.00 C ATOM 499 OD1 ASN A 33 16.762 8.003 0.321 1.00 0.00 O ATOM 500 ND2 ASN A 33 15.175 8.899 1.631 1.00 0.00 N ATOM 0 H ASN A 33 14.997 3.921 2.126 1.00 0.00 H new ATOM 0 HA ASN A 33 16.895 5.486 0.479 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.462 6.256 0.558 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.665 6.519 2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 33 15.524 9.846 1.482 1.00 0.00 H new ATOM 0 HD22 ASN A 33 14.362 8.743 2.227 1.00 0.00 H new ATOM 507 N PHE A 34 17.182 4.595 3.469 1.00 0.00 N ATOM 508 CA PHE A 34 17.994 4.665 4.680 1.00 0.00 C ATOM 509 C PHE A 34 19.318 3.932 4.496 1.00 0.00 C ATOM 510 O PHE A 34 20.387 4.489 4.743 1.00 0.00 O ATOM 511 CB PHE A 34 17.232 4.074 5.869 1.00 0.00 C ATOM 512 CG PHE A 34 17.989 4.154 7.165 1.00 0.00 C ATOM 513 CD1 PHE A 34 19.142 3.409 7.355 1.00 0.00 C ATOM 514 CD2 PHE A 34 17.549 4.976 8.191 1.00 0.00 C ATOM 515 CE1 PHE A 34 19.842 3.481 8.545 1.00 0.00 C ATOM 516 CE2 PHE A 34 18.245 5.052 9.383 1.00 0.00 C ATOM 517 CZ PHE A 34 19.393 4.304 9.560 1.00 0.00 C ATOM 0 H PHE A 34 16.654 3.729 3.362 1.00 0.00 H new ATOM 0 HA PHE A 34 18.207 5.715 4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.283 4.598 5.979 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.998 3.031 5.658 1.00 0.00 H new ATOM 0 HD1 PHE A 34 19.498 2.765 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.653 5.563 8.058 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.739 2.895 8.681 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.892 5.695 10.175 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.939 4.362 10.490 1.00 0.00 H new ATOM 527 N LEU A 35 19.237 2.681 4.063 1.00 0.00 N ATOM 528 CA LEU A 35 20.427 1.867 3.849 1.00 0.00 C ATOM 529 C LEU A 35 20.711 1.691 2.360 1.00 0.00 C ATOM 530 O LEU A 35 21.868 1.626 1.945 1.00 0.00 O ATOM 531 CB LEU A 35 20.260 0.500 4.512 1.00 0.00 C ATOM 532 CG LEU A 35 18.834 -0.053 4.504 1.00 0.00 C ATOM 533 CD1 LEU A 35 18.848 -1.558 4.284 1.00 0.00 C ATOM 534 CD2 LEU A 35 18.123 0.290 5.805 1.00 0.00 C ATOM 0 H LEU A 35 18.359 2.207 3.853 1.00 0.00 H new ATOM 0 HA LEU A 35 21.274 2.384 4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 35 20.913 -0.213 4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 35 20.601 0.570 5.545 1.00 0.00 H new ATOM 0 HG LEU A 35 18.289 0.410 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 35 17.825 -1.935 4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 35 19.320 -1.781 3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 35 19.409 -2.038 5.086 1.00 0.00 H new ATOM 0 HD21 LEU A 35 17.110 -0.111 5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 35 18.667 -0.146 6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 35 18.082 1.373 5.923 1.00 0.00 H new ATOM 546 N LYS A 36 19.645 1.613 1.566 1.00 0.00 N ATOM 547 CA LYS A 36 19.766 1.441 0.120 1.00 0.00 C ATOM 548 C LYS A 36 21.011 0.635 -0.240 1.00 0.00 C ATOM 549 O LYS A 36 22.015 1.191 -0.686 1.00 0.00 O ATOM 550 CB LYS A 36 19.804 2.803 -0.581 1.00 0.00 C ATOM 551 CG LYS A 36 20.731 3.811 0.081 1.00 0.00 C ATOM 552 CD LYS A 36 19.951 4.893 0.811 1.00 0.00 C ATOM 553 CE LYS A 36 19.562 6.027 -0.124 1.00 0.00 C ATOM 554 NZ LYS A 36 19.770 7.362 0.502 1.00 0.00 N ATOM 0 H LYS A 36 18.683 1.667 1.902 1.00 0.00 H new ATOM 0 HA LYS A 36 18.891 0.888 -0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 36 20.118 2.660 -1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 36 18.795 3.215 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.386 3.297 0.784 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.370 4.269 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 36 19.053 4.460 1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 36 20.552 5.286 1.631 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.150 5.960 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.515 5.919 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.856 7.850 0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 20.192 7.241 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.408 7.929 -0.093 1.00 0.00 H new ATOM 568 N PRO A 37 20.959 -0.691 -0.046 1.00 0.00 N ATOM 569 CA PRO A 37 22.074 -1.580 -0.343 1.00 0.00 C ATOM 570 C PRO A 37 22.098 -2.011 -1.810 1.00 0.00 C ATOM 571 O PRO A 37 22.593 -1.276 -2.663 1.00 0.00 O ATOM 572 CB PRO A 37 21.812 -2.764 0.584 1.00 0.00 C ATOM 573 CG PRO A 37 20.325 -2.829 0.706 1.00 0.00 C ATOM 574 CD PRO A 37 19.801 -1.429 0.485 1.00 0.00 C ATOM 0 HA PRO A 37 23.045 -1.109 -0.187 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.216 -3.688 0.170 1.00 0.00 H new ATOM 0 HB3 PRO A 37 22.283 -2.618 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.908 -3.517 -0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 37 20.035 -3.198 1.690 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.968 -1.422 -0.218 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.439 -0.988 1.414 1.00 0.00 H new ATOM 582 N LYS A 38 21.565 -3.199 -2.103 1.00 0.00 N ATOM 583 CA LYS A 38 21.539 -3.708 -3.469 1.00 0.00 C ATOM 584 C LYS A 38 22.956 -3.881 -4.001 1.00 0.00 C ATOM 585 O LYS A 38 23.432 -5.001 -4.183 1.00 0.00 O ATOM 586 CB LYS A 38 20.748 -2.763 -4.376 1.00 0.00 C ATOM 587 CG LYS A 38 19.392 -3.313 -4.786 1.00 0.00 C ATOM 588 CD LYS A 38 18.359 -3.119 -3.688 1.00 0.00 C ATOM 589 CE LYS A 38 17.082 -2.495 -4.226 1.00 0.00 C ATOM 590 NZ LYS A 38 16.455 -3.337 -5.282 1.00 0.00 N ATOM 0 H LYS A 38 21.147 -3.823 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 38 21.047 -4.681 -3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 38 20.606 -1.813 -3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 38 21.334 -2.556 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 38 19.056 -2.815 -5.696 1.00 0.00 H new ATOM 0 HG3 LYS A 38 19.483 -4.374 -5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 38 18.130 -4.081 -3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 38 18.774 -2.484 -2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.375 -2.352 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.303 -1.508 -4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.467 -3.044 -5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.977 -3.221 -6.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.483 -4.335 -4.992 1.00 0.00 H new ATOM 604 N LYS A 39 23.625 -2.761 -4.234 1.00 0.00 N ATOM 605 CA LYS A 39 24.993 -2.772 -4.730 1.00 0.00 C ATOM 606 C LYS A 39 25.974 -2.454 -3.605 1.00 0.00 C ATOM 607 O LYS A 39 27.186 -2.591 -3.769 1.00 0.00 O ATOM 608 CB LYS A 39 25.156 -1.761 -5.867 1.00 0.00 C ATOM 609 CG LYS A 39 23.972 -1.719 -6.820 1.00 0.00 C ATOM 610 CD LYS A 39 23.144 -0.459 -6.627 1.00 0.00 C ATOM 611 CE LYS A 39 23.012 0.326 -7.922 1.00 0.00 C ATOM 612 NZ LYS A 39 24.339 0.677 -8.498 1.00 0.00 N ATOM 0 H LYS A 39 23.240 -1.828 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 39 25.210 -3.770 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 39 25.304 -0.769 -5.441 1.00 0.00 H new ATOM 0 HB3 LYS A 39 26.057 -2.003 -6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 39 24.330 -1.766 -7.848 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.344 -2.596 -6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.153 -0.726 -6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 39 23.607 0.169 -5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.446 -0.261 -8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.444 1.238 -7.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.263 1.570 -9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 25.033 0.786 -7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.650 -0.079 -9.141 1.00 0.00 H new ATOM 626 N ARG A 40 25.441 -2.028 -2.460 1.00 0.00 N ATOM 627 CA ARG A 40 26.275 -1.691 -1.310 1.00 0.00 C ATOM 628 C ARG A 40 26.817 -0.270 -1.427 1.00 0.00 C ATOM 629 O ARG A 40 27.975 -0.066 -1.790 1.00 0.00 O ATOM 630 CB ARG A 40 27.435 -2.681 -1.184 1.00 0.00 C ATOM 631 CG ARG A 40 27.746 -3.073 0.251 1.00 0.00 C ATOM 632 CD ARG A 40 29.174 -2.713 0.631 1.00 0.00 C ATOM 633 NE ARG A 40 30.128 -3.728 0.195 1.00 0.00 N ATOM 634 CZ ARG A 40 31.445 -3.547 0.189 1.00 0.00 C ATOM 635 NH1 ARG A 40 31.960 -2.396 0.599 1.00 0.00 N ATOM 636 NH2 ARG A 40 32.248 -4.519 -0.223 1.00 0.00 N ATOM 0 H ARG A 40 24.440 -1.909 -2.306 1.00 0.00 H new ATOM 0 HA ARG A 40 25.655 -1.753 -0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 40 27.199 -3.579 -1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 40 28.326 -2.243 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 40 27.052 -2.571 0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 40 27.594 -4.145 0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 40 29.437 -1.753 0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 40 29.242 -2.592 1.712 1.00 0.00 H new ATOM 0 HE ARG A 40 29.764 -4.626 -0.123 1.00 0.00 H new ATOM 0 HH11 ARG A 40 31.345 -1.648 0.920 1.00 0.00 H new ATOM 0 HH12 ARG A 40 32.971 -2.259 0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 40 31.855 -5.407 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 40 33.258 -4.379 -0.227 1.00 0.00 H new ATOM 650 N LYS A 41 25.974 0.709 -1.115 1.00 0.00 N ATOM 651 CA LYS A 41 26.371 2.110 -1.184 1.00 0.00 C ATOM 652 C LYS A 41 27.242 2.371 -2.409 1.00 0.00 C ATOM 653 O LYS A 41 28.323 2.950 -2.302 1.00 0.00 O ATOM 654 CB LYS A 41 27.125 2.510 0.085 1.00 0.00 C ATOM 655 CG LYS A 41 26.217 2.996 1.203 1.00 0.00 C ATOM 656 CD LYS A 41 25.490 4.273 0.815 1.00 0.00 C ATOM 657 CE LYS A 41 24.103 4.333 1.433 1.00 0.00 C ATOM 658 NZ LYS A 41 24.047 5.283 2.578 1.00 0.00 N ATOM 0 H LYS A 41 25.012 0.558 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 41 25.467 2.713 -1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 41 27.700 1.655 0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 41 27.840 3.296 -0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 41 25.490 2.221 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 41 26.807 3.171 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 41 26.071 5.137 1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 41 25.409 4.331 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.380 4.635 0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 41 23.813 3.338 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 23.085 5.295 2.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.718 4.981 3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.299 6.237 2.250 1.00 0.00 H new ATOM 672 N ALA A 42 26.764 1.942 -3.573 1.00 0.00 N ATOM 673 CA ALA A 42 27.499 2.130 -4.817 1.00 0.00 C ATOM 674 C ALA A 42 28.866 1.458 -4.755 1.00 0.00 C ATOM 675 O ALA A 42 29.690 1.710 -5.660 1.00 0.00 O ATOM 676 CB ALA A 42 27.652 3.614 -5.118 1.00 0.00 C ATOM 677 OXT ALA A 42 29.102 0.685 -3.803 1.00 0.00 O ATOM 0 H ALA A 42 25.870 1.462 -3.680 1.00 0.00 H new ATOM 0 HA ALA A 42 26.930 1.662 -5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 42 28.203 3.741 -6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 42 26.666 4.069 -5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 42 28.197 4.096 -4.306 1.00 0.00 H new TER 683 ALA A 42