USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=4 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 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 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0.168 (180deg=0.166) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.82! C(o=-6.8!,f=-12!) USER MOD Single : A 26 SER OG : rot 63:sc= 0.806 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -7.91! C(o=-7.9!,f=-25!) USER MOD Single : A 33 ASN : amide:sc= -2.85! C(o=-2.8!,f=-5.6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -27.721 6.745 -5.989 1.00 0.00 N ATOM 2 CA ALA A 1 -27.711 5.546 -5.111 1.00 0.00 C ATOM 3 C ALA A 1 -28.756 5.665 -4.006 1.00 0.00 C ATOM 4 O ALA A 1 -28.614 6.475 -3.089 1.00 0.00 O ATOM 5 CB ALA A 1 -26.329 5.347 -4.509 1.00 0.00 C ATOM 0 H1 ALA A 1 -27.001 6.638 -6.732 1.00 0.00 H new ATOM 0 H2 ALA A 1 -28.658 6.846 -6.428 1.00 0.00 H new ATOM 0 H3 ALA A 1 -27.511 7.592 -5.423 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.961 4.678 -5.721 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -26.335 4.466 -3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -25.600 5.210 -5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -26.060 6.223 -3.919 1.00 0.00 H new ATOM 13 N LYS A 2 -29.804 4.854 -4.098 1.00 0.00 N ATOM 14 CA LYS A 2 -30.873 4.869 -3.106 1.00 0.00 C ATOM 15 C LYS A 2 -30.303 4.881 -1.692 1.00 0.00 C ATOM 16 O LYS A 2 -30.047 5.944 -1.126 1.00 0.00 O ATOM 17 CB LYS A 2 -31.787 3.656 -3.291 1.00 0.00 C ATOM 18 CG LYS A 2 -32.714 3.773 -4.490 1.00 0.00 C ATOM 19 CD LYS A 2 -32.644 2.537 -5.372 1.00 0.00 C ATOM 20 CE LYS A 2 -32.614 2.906 -6.846 1.00 0.00 C ATOM 21 NZ LYS A 2 -33.982 2.965 -7.433 1.00 0.00 N ATOM 0 H LYS A 2 -29.936 4.177 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 2 -31.456 5.779 -3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.173 2.762 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -32.386 3.522 -2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -33.738 3.918 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -32.446 4.653 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -31.754 1.960 -5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -33.504 1.898 -5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -32.125 3.872 -6.968 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -32.017 2.175 -7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -33.917 3.220 -8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -34.440 2.036 -7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -34.545 3.681 -6.930 1.00 0.00 H new ATOM 35 N ILE A 3 -30.106 3.694 -1.126 1.00 0.00 N ATOM 36 CA ILE A 3 -29.565 3.575 0.220 1.00 0.00 C ATOM 37 C ILE A 3 -28.530 2.452 0.318 1.00 0.00 C ATOM 38 O ILE A 3 -28.494 1.722 1.308 1.00 0.00 O ATOM 39 CB ILE A 3 -30.678 3.317 1.258 1.00 0.00 C ATOM 40 CG1 ILE A 3 -32.003 2.968 0.570 1.00 0.00 C ATOM 41 CG2 ILE A 3 -30.851 4.530 2.159 1.00 0.00 C ATOM 42 CD1 ILE A 3 -32.096 1.522 0.132 1.00 0.00 C ATOM 0 H ILE A 3 -30.313 2.804 -1.579 1.00 0.00 H new ATOM 0 HA ILE A 3 -29.081 4.527 0.439 1.00 0.00 H new ATOM 0 HB ILE A 3 -30.381 2.465 1.869 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -32.825 3.186 1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -32.131 3.612 -0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -31.639 4.334 2.886 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -29.916 4.731 2.682 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -31.122 5.396 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -33.060 1.348 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -31.295 1.304 -0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -32.000 0.872 1.001 1.00 0.00 H new ATOM 54 N PRO A 4 -27.669 2.295 -0.705 1.00 0.00 N ATOM 55 CA PRO A 4 -26.637 1.258 -0.715 1.00 0.00 C ATOM 56 C PRO A 4 -25.363 1.700 0.000 1.00 0.00 C ATOM 57 O PRO A 4 -24.277 1.193 -0.280 1.00 0.00 O ATOM 58 CB PRO A 4 -26.370 1.079 -2.204 1.00 0.00 C ATOM 59 CG PRO A 4 -26.556 2.444 -2.772 1.00 0.00 C ATOM 60 CD PRO A 4 -27.624 3.111 -1.937 1.00 0.00 C ATOM 0 HA PRO A 4 -26.951 0.351 -0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -25.363 0.705 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -27.061 0.364 -2.650 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -25.625 3.010 -2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -26.857 2.392 -3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.372 4.149 -1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -28.586 3.117 -2.449 1.00 0.00 H new ATOM 68 N ILE A 5 -25.500 2.655 0.914 1.00 0.00 N ATOM 69 CA ILE A 5 -24.355 3.170 1.656 1.00 0.00 C ATOM 70 C ILE A 5 -23.406 2.051 2.068 1.00 0.00 C ATOM 71 O ILE A 5 -22.188 2.179 1.940 1.00 0.00 O ATOM 72 CB ILE A 5 -24.796 3.943 2.912 1.00 0.00 C ATOM 73 CG1 ILE A 5 -23.619 4.733 3.489 1.00 0.00 C ATOM 74 CG2 ILE A 5 -25.363 2.989 3.951 1.00 0.00 C ATOM 75 CD1 ILE A 5 -22.618 3.873 4.230 1.00 0.00 C ATOM 0 H ILE A 5 -26.391 3.087 1.158 1.00 0.00 H new ATOM 0 HA ILE A 5 -23.833 3.851 0.984 1.00 0.00 H new ATOM 0 HB ILE A 5 -25.579 4.647 2.631 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -23.109 5.253 2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -24.002 5.496 4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -25.670 3.552 4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -26.225 2.468 3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -24.601 2.262 4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -21.812 4.500 4.611 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -23.114 3.373 5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -22.207 3.126 3.551 1.00 0.00 H new ATOM 87 N LYS A 6 -23.966 0.957 2.565 1.00 0.00 N ATOM 88 CA LYS A 6 -23.161 -0.178 2.996 1.00 0.00 C ATOM 89 C LYS A 6 -22.468 -0.837 1.808 1.00 0.00 C ATOM 90 O LYS A 6 -21.393 -1.421 1.950 1.00 0.00 O ATOM 91 CB LYS A 6 -24.028 -1.201 3.731 1.00 0.00 C ATOM 92 CG LYS A 6 -24.579 -0.693 5.054 1.00 0.00 C ATOM 93 CD LYS A 6 -23.504 -0.003 5.878 1.00 0.00 C ATOM 94 CE LYS A 6 -23.891 0.073 7.346 1.00 0.00 C ATOM 95 NZ LYS A 6 -22.704 0.273 8.223 1.00 0.00 N ATOM 0 H LYS A 6 -24.972 0.831 2.680 1.00 0.00 H new ATOM 0 HA LYS A 6 -22.396 0.192 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -24.859 -1.490 3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.439 -2.100 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -25.397 0.003 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -24.994 -1.527 5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.563 -0.543 5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -23.337 1.003 5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -24.594 0.893 7.494 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.405 -0.844 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.010 0.320 9.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.044 -0.522 8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.228 1.161 7.965 1.00 0.00 H new ATOM 109 N ALA A 7 -23.084 -0.738 0.635 1.00 0.00 N ATOM 110 CA ALA A 7 -22.516 -1.323 -0.573 1.00 0.00 C ATOM 111 C ALA A 7 -21.345 -0.494 -1.079 1.00 0.00 C ATOM 112 O ALA A 7 -20.300 -1.034 -1.443 1.00 0.00 O ATOM 113 CB ALA A 7 -23.578 -1.454 -1.654 1.00 0.00 C ATOM 0 H ALA A 7 -23.974 -0.260 0.496 1.00 0.00 H new ATOM 0 HA ALA A 7 -22.148 -2.318 -0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -23.135 -1.893 -2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -24.384 -2.095 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -23.977 -0.468 -1.893 1.00 0.00 H new ATOM 119 N ILE A 8 -21.524 0.821 -1.097 1.00 0.00 N ATOM 120 CA ILE A 8 -20.483 1.722 -1.555 1.00 0.00 C ATOM 121 C ILE A 8 -19.292 1.707 -0.602 1.00 0.00 C ATOM 122 O ILE A 8 -18.182 2.088 -0.974 1.00 0.00 O ATOM 123 CB ILE A 8 -21.013 3.160 -1.684 1.00 0.00 C ATOM 124 CG1 ILE A 8 -21.580 3.643 -0.349 1.00 0.00 C ATOM 125 CG2 ILE A 8 -22.072 3.237 -2.774 1.00 0.00 C ATOM 126 CD1 ILE A 8 -22.225 5.009 -0.427 1.00 0.00 C ATOM 0 H ILE A 8 -22.382 1.284 -0.799 1.00 0.00 H new ATOM 0 HA ILE A 8 -20.161 1.374 -2.536 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.184 3.812 -1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.316 2.922 0.006 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.778 3.670 0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -22.438 4.261 -2.854 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -21.637 2.932 -3.726 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -22.900 2.574 -2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.605 5.288 0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.487 5.742 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.048 4.982 -1.141 1.00 0.00 H new ATOM 138 N LYS A 9 -19.530 1.258 0.627 1.00 0.00 N ATOM 139 CA LYS A 9 -18.474 1.187 1.630 1.00 0.00 C ATOM 140 C LYS A 9 -17.583 -0.025 1.385 1.00 0.00 C ATOM 141 O LYS A 9 -16.356 0.084 1.379 1.00 0.00 O ATOM 142 CB LYS A 9 -19.080 1.127 3.036 1.00 0.00 C ATOM 143 CG LYS A 9 -18.184 0.455 4.065 1.00 0.00 C ATOM 144 CD LYS A 9 -18.536 -1.015 4.233 1.00 0.00 C ATOM 145 CE LYS A 9 -19.685 -1.205 5.208 1.00 0.00 C ATOM 146 NZ LYS A 9 -19.887 -2.639 5.556 1.00 0.00 N ATOM 0 H LYS A 9 -20.443 0.939 0.951 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.862 2.086 1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.302 2.141 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -20.028 0.592 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.142 0.548 3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.281 0.966 5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.805 -1.439 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.662 -1.561 4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.488 -0.635 6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.601 -0.805 4.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.680 -2.726 6.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.100 -3.179 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.022 -3.015 5.995 1.00 0.00 H new ATOM 160 N THR A 10 -18.207 -1.177 1.173 1.00 0.00 N ATOM 161 CA THR A 10 -17.468 -2.405 0.915 1.00 0.00 C ATOM 162 C THR A 10 -16.745 -2.312 -0.421 1.00 0.00 C ATOM 163 O THR A 10 -15.644 -2.840 -0.583 1.00 0.00 O ATOM 164 CB THR A 10 -18.410 -3.610 0.918 1.00 0.00 C ATOM 165 OG1 THR A 10 -18.925 -3.839 2.217 1.00 0.00 O ATOM 166 CG2 THR A 10 -17.747 -4.889 0.455 1.00 0.00 C ATOM 0 H THR A 10 -19.221 -1.286 1.175 1.00 0.00 H new ATOM 0 HA THR A 10 -16.732 -2.537 1.708 1.00 0.00 H new ATOM 0 HB THR A 10 -19.205 -3.358 0.216 1.00 0.00 H new ATOM 0 HG1 THR A 10 -19.527 -4.612 2.199 1.00 0.00 H new ATOM 0 HG21 THR A 10 -18.470 -5.704 0.481 1.00 0.00 H new ATOM 0 HG22 THR A 10 -17.381 -4.761 -0.564 1.00 0.00 H new ATOM 0 HG23 THR A 10 -16.911 -5.125 1.114 1.00 0.00 H new ATOM 174 N VAL A 11 -17.369 -1.627 -1.373 1.00 0.00 N ATOM 175 CA VAL A 11 -16.785 -1.451 -2.694 1.00 0.00 C ATOM 176 C VAL A 11 -15.606 -0.493 -2.633 1.00 0.00 C ATOM 177 O VAL A 11 -14.541 -0.764 -3.187 1.00 0.00 O ATOM 178 CB VAL A 11 -17.819 -0.920 -3.701 1.00 0.00 C ATOM 179 CG1 VAL A 11 -17.166 -0.646 -5.047 1.00 0.00 C ATOM 180 CG2 VAL A 11 -18.965 -1.907 -3.845 1.00 0.00 C ATOM 0 H VAL A 11 -18.280 -1.185 -1.253 1.00 0.00 H new ATOM 0 HA VAL A 11 -16.443 -2.430 -3.030 1.00 0.00 H new ATOM 0 HB VAL A 11 -18.220 0.021 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -17.915 -0.271 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -16.379 0.098 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -16.736 -1.568 -5.437 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.691 -1.520 -4.560 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.580 -2.863 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -19.448 -2.047 -2.878 1.00 0.00 H new ATOM 190 N GLY A 12 -15.798 0.621 -1.937 1.00 0.00 N ATOM 191 CA GLY A 12 -14.733 1.592 -1.796 1.00 0.00 C ATOM 192 C GLY A 12 -13.558 1.009 -1.043 1.00 0.00 C ATOM 193 O GLY A 12 -12.424 1.468 -1.183 1.00 0.00 O ATOM 0 H GLY A 12 -16.670 0.868 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.408 1.925 -2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.106 2.471 -1.270 1.00 0.00 H new ATOM 197 N LYS A 13 -13.838 -0.017 -0.246 1.00 0.00 N ATOM 198 CA LYS A 13 -12.809 -0.688 0.535 1.00 0.00 C ATOM 199 C LYS A 13 -12.049 -1.682 -0.333 1.00 0.00 C ATOM 200 O LYS A 13 -10.856 -1.910 -0.134 1.00 0.00 O ATOM 201 CB LYS A 13 -13.436 -1.409 1.732 1.00 0.00 C ATOM 202 CG LYS A 13 -13.597 -0.539 2.974 1.00 0.00 C ATOM 203 CD LYS A 13 -13.579 0.946 2.643 1.00 0.00 C ATOM 204 CE LYS A 13 -12.173 1.520 2.722 1.00 0.00 C ATOM 205 NZ LYS A 13 -11.911 2.503 1.634 1.00 0.00 N ATOM 0 H LYS A 13 -14.775 -0.402 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.110 0.063 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.415 -1.790 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.820 -2.272 1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.535 -0.787 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.795 -0.762 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.980 1.101 1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.231 1.481 3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.032 2.003 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.446 0.710 2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.931 2.845 1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.053 2.045 0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.565 3.306 1.727 1.00 0.00 H new ATOM 219 N ALA A 14 -12.746 -2.268 -1.303 1.00 0.00 N ATOM 220 CA ALA A 14 -12.130 -3.233 -2.203 1.00 0.00 C ATOM 221 C ALA A 14 -11.066 -2.564 -3.062 1.00 0.00 C ATOM 222 O ALA A 14 -9.917 -3.006 -3.103 1.00 0.00 O ATOM 223 CB ALA A 14 -13.184 -3.891 -3.079 1.00 0.00 C ATOM 0 H ALA A 14 -13.734 -2.091 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.649 -4.004 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.706 -4.609 -3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.910 -4.407 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.693 -3.130 -3.670 1.00 0.00 H new ATOM 229 N VAL A 15 -11.455 -1.492 -3.738 1.00 0.00 N ATOM 230 CA VAL A 15 -10.531 -0.754 -4.589 1.00 0.00 C ATOM 231 C VAL A 15 -9.412 -0.146 -3.756 1.00 0.00 C ATOM 232 O VAL A 15 -8.265 -0.067 -4.197 1.00 0.00 O ATOM 233 CB VAL A 15 -11.247 0.366 -5.368 1.00 0.00 C ATOM 234 CG1 VAL A 15 -10.302 1.006 -6.373 1.00 0.00 C ATOM 235 CG2 VAL A 15 -12.486 -0.176 -6.062 1.00 0.00 C ATOM 0 H VAL A 15 -12.402 -1.114 -3.714 1.00 0.00 H new ATOM 0 HA VAL A 15 -10.115 -1.463 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 15 -11.561 1.133 -4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.825 1.795 -6.914 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.447 1.432 -5.848 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.955 0.251 -7.079 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -12.979 0.629 -6.607 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.198 -0.963 -6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.171 -0.583 -5.318 1.00 0.00 H new ATOM 245 N GLY A 16 -9.754 0.272 -2.541 1.00 0.00 N ATOM 246 CA GLY A 16 -8.769 0.857 -1.654 1.00 0.00 C ATOM 247 C GLY A 16 -7.721 -0.150 -1.228 1.00 0.00 C ATOM 248 O GLY A 16 -6.561 0.202 -1.015 1.00 0.00 O ATOM 0 H GLY A 16 -10.697 0.215 -2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.284 1.696 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.268 1.257 -0.771 1.00 0.00 H new ATOM 252 N LYS A 17 -8.131 -1.409 -1.111 1.00 0.00 N ATOM 253 CA LYS A 17 -7.218 -2.472 -0.716 1.00 0.00 C ATOM 254 C LYS A 17 -6.230 -2.767 -1.837 1.00 0.00 C ATOM 255 O LYS A 17 -5.036 -2.944 -1.597 1.00 0.00 O ATOM 256 CB LYS A 17 -7.996 -3.739 -0.351 1.00 0.00 C ATOM 257 CG LYS A 17 -7.720 -4.238 1.059 1.00 0.00 C ATOM 258 CD LYS A 17 -8.946 -4.104 1.948 1.00 0.00 C ATOM 259 CE LYS A 17 -8.561 -3.970 3.413 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.108 -5.267 3.989 1.00 0.00 N ATOM 0 H LYS A 17 -9.088 -1.716 -1.284 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.663 -2.140 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.063 -3.543 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.745 -4.527 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.409 -5.282 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.893 -3.674 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.525 -3.233 1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.588 -4.975 1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.766 -3.231 3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.415 -3.599 3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.855 -5.133 4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.875 -5.966 3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.278 -5.609 3.464 1.00 0.00 H new ATOM 274 N GLY A 18 -6.735 -2.805 -3.065 1.00 0.00 N ATOM 275 CA GLY A 18 -5.878 -3.063 -4.204 1.00 0.00 C ATOM 276 C GLY A 18 -4.744 -2.063 -4.285 1.00 0.00 C ATOM 277 O GLY A 18 -3.574 -2.441 -4.354 1.00 0.00 O ATOM 0 H GLY A 18 -7.719 -2.662 -3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.470 -4.071 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.467 -3.021 -5.120 1.00 0.00 H new ATOM 281 N LEU A 19 -5.092 -0.781 -4.261 1.00 0.00 N ATOM 282 CA LEU A 19 -4.096 0.278 -4.317 1.00 0.00 C ATOM 283 C LEU A 19 -3.079 0.104 -3.197 1.00 0.00 C ATOM 284 O LEU A 19 -1.868 0.168 -3.421 1.00 0.00 O ATOM 285 CB LEU A 19 -4.769 1.649 -4.206 1.00 0.00 C ATOM 286 CG LEU A 19 -3.814 2.834 -4.037 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.199 2.837 -2.645 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.729 2.797 -5.103 1.00 0.00 C ATOM 0 H LEU A 19 -6.056 -0.452 -4.203 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.580 0.218 -5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.371 1.813 -5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.454 1.632 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.385 3.755 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.524 3.687 -2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.989 2.913 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.642 1.912 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.058 3.646 -4.969 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.163 1.870 -5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.187 2.849 -6.091 1.00 0.00 H new ATOM 300 N ARG A 20 -3.579 -0.120 -1.988 1.00 0.00 N ATOM 301 CA ARG A 20 -2.712 -0.306 -0.835 1.00 0.00 C ATOM 302 C ARG A 20 -1.729 -1.439 -1.086 1.00 0.00 C ATOM 303 O ARG A 20 -0.535 -1.312 -0.816 1.00 0.00 O ATOM 304 CB ARG A 20 -3.536 -0.592 0.421 1.00 0.00 C ATOM 305 CG ARG A 20 -2.780 -0.330 1.714 1.00 0.00 C ATOM 306 CD ARG A 20 -1.982 0.962 1.643 1.00 0.00 C ATOM 307 NE ARG A 20 -2.835 2.122 1.392 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.542 2.735 2.338 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.500 2.298 3.589 1.00 0.00 N ATOM 310 NH2 ARG A 20 -4.294 3.785 2.032 1.00 0.00 N ATOM 0 H ARG A 20 -4.576 -0.177 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.152 0.616 -0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.435 0.023 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.861 -1.632 0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.485 -0.278 2.544 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.107 -1.163 1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.442 1.106 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.236 0.884 0.853 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.891 2.481 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.925 1.490 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.043 2.770 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.331 4.123 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.835 4.254 2.758 1.00 0.00 H new ATOM 324 N ALA A 21 -2.237 -2.545 -1.617 1.00 0.00 N ATOM 325 CA ALA A 21 -1.396 -3.694 -1.917 1.00 0.00 C ATOM 326 C ALA A 21 -0.252 -3.279 -2.827 1.00 0.00 C ATOM 327 O ALA A 21 0.831 -3.860 -2.791 1.00 0.00 O ATOM 328 CB ALA A 21 -2.217 -4.808 -2.549 1.00 0.00 C ATOM 0 H ALA A 21 -3.223 -2.669 -1.847 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.976 -4.075 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.570 -5.658 -2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.003 -5.116 -1.860 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.666 -4.448 -3.475 1.00 0.00 H new ATOM 334 N ILE A 22 -0.488 -2.246 -3.624 1.00 0.00 N ATOM 335 CA ILE A 22 0.541 -1.733 -4.510 1.00 0.00 C ATOM 336 C ILE A 22 1.529 -0.909 -3.699 1.00 0.00 C ATOM 337 O ILE A 22 2.675 -0.709 -4.102 1.00 0.00 O ATOM 338 CB ILE A 22 -0.051 -0.862 -5.635 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.856 -1.722 -6.611 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.057 -0.118 -6.365 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.130 -2.971 -7.061 1.00 0.00 C ATOM 0 H ILE A 22 -1.378 -1.751 -3.674 1.00 0.00 H new ATOM 0 HA ILE A 22 1.041 -2.582 -4.976 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.724 -0.129 -5.190 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.796 -2.009 -6.139 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.108 -1.123 -7.486 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.624 0.493 -7.157 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.589 0.523 -5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.752 -0.836 -6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.762 -3.530 -7.751 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.797 -2.692 -7.562 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.099 -3.591 -6.194 1.00 0.00 H new ATOM 353 N ASN A 23 1.068 -0.446 -2.539 1.00 0.00 N ATOM 354 CA ASN A 23 1.891 0.346 -1.640 1.00 0.00 C ATOM 355 C ASN A 23 2.891 -0.543 -0.920 1.00 0.00 C ATOM 356 O ASN A 23 4.101 -0.412 -1.102 1.00 0.00 O ATOM 357 CB ASN A 23 0.990 1.086 -0.647 1.00 0.00 C ATOM 358 CG ASN A 23 1.220 0.723 0.811 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.511 -0.110 1.374 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.212 1.354 1.427 1.00 0.00 N ATOM 0 H ASN A 23 0.120 -0.610 -2.201 1.00 0.00 H new ATOM 0 HA ASN A 23 2.456 1.082 -2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.142 2.158 -0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.051 0.881 -0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.412 1.155 2.407 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.774 2.038 0.920 1.00 0.00 H new ATOM 367 N ILE A 24 2.374 -1.461 -0.117 1.00 0.00 N ATOM 368 CA ILE A 24 3.230 -2.380 0.608 1.00 0.00 C ATOM 369 C ILE A 24 4.072 -3.138 -0.399 1.00 0.00 C ATOM 370 O ILE A 24 5.178 -3.591 -0.101 1.00 0.00 O ATOM 371 CB ILE A 24 2.433 -3.360 1.512 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.188 -4.707 0.821 1.00 0.00 C ATOM 373 CG2 ILE A 24 1.112 -2.741 1.942 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.328 -4.606 -0.416 1.00 0.00 C ATOM 0 H ILE A 24 1.375 -1.587 0.046 1.00 0.00 H new ATOM 0 HA ILE A 24 3.864 -1.804 1.282 1.00 0.00 H new ATOM 0 HB ILE A 24 3.041 -3.548 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.148 -5.147 0.551 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.714 -5.387 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.570 -3.444 2.574 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.304 -1.825 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.514 -2.510 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.198 -5.597 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.354 -4.196 -0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.810 -3.952 -1.142 1.00 0.00 H new ATOM 386 N ALA A 25 3.540 -3.239 -1.613 1.00 0.00 N ATOM 387 CA ALA A 25 4.240 -3.903 -2.687 1.00 0.00 C ATOM 388 C ALA A 25 5.295 -2.972 -3.259 1.00 0.00 C ATOM 389 O ALA A 25 6.325 -3.417 -3.763 1.00 0.00 O ATOM 390 CB ALA A 25 3.270 -4.353 -3.769 1.00 0.00 C ATOM 0 H ALA A 25 2.626 -2.867 -1.869 1.00 0.00 H new ATOM 0 HA ALA A 25 4.730 -4.793 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.821 -4.851 -4.567 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.545 -5.046 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.749 -3.486 -4.174 1.00 0.00 H new ATOM 396 N SER A 26 5.037 -1.668 -3.158 1.00 0.00 N ATOM 397 CA SER A 26 5.980 -0.674 -3.649 1.00 0.00 C ATOM 398 C SER A 26 7.031 -0.380 -2.586 1.00 0.00 C ATOM 399 O SER A 26 8.079 0.196 -2.876 1.00 0.00 O ATOM 400 CB SER A 26 5.252 0.613 -4.041 1.00 0.00 C ATOM 401 OG SER A 26 4.451 0.416 -5.193 1.00 0.00 O ATOM 0 H SER A 26 4.189 -1.282 -2.743 1.00 0.00 H new ATOM 0 HA SER A 26 6.474 -1.074 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.627 0.948 -3.213 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.979 1.402 -4.231 1.00 0.00 H new ATOM 0 HG SER A 26 3.751 -0.241 -4.996 1.00 0.00 H new ATOM 407 N THR A 27 6.743 -0.790 -1.353 1.00 0.00 N ATOM 408 CA THR A 27 7.665 -0.583 -0.247 1.00 0.00 C ATOM 409 C THR A 27 8.772 -1.631 -0.276 1.00 0.00 C ATOM 410 O THR A 27 9.938 -1.324 -0.032 1.00 0.00 O ATOM 411 CB THR A 27 6.909 -0.616 1.091 1.00 0.00 C ATOM 412 OG1 THR A 27 7.343 0.435 1.934 1.00 0.00 O ATOM 413 CG2 THR A 27 7.068 -1.912 1.863 1.00 0.00 C ATOM 0 H THR A 27 5.878 -1.267 -1.098 1.00 0.00 H new ATOM 0 HA THR A 27 8.126 0.399 -0.352 1.00 0.00 H new ATOM 0 HB THR A 27 5.859 -0.511 0.819 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.850 0.400 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.504 -1.853 2.794 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.693 -2.741 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.122 -2.075 2.088 1.00 0.00 H new ATOM 421 N ALA A 28 8.398 -2.868 -0.588 1.00 0.00 N ATOM 422 CA ALA A 28 9.366 -3.955 -0.660 1.00 0.00 C ATOM 423 C ALA A 28 10.486 -3.610 -1.633 1.00 0.00 C ATOM 424 O ALA A 28 11.647 -3.949 -1.406 1.00 0.00 O ATOM 425 CB ALA A 28 8.681 -5.251 -1.069 1.00 0.00 C ATOM 0 H ALA A 28 7.437 -3.141 -0.794 1.00 0.00 H new ATOM 0 HA ALA A 28 9.803 -4.094 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.418 -6.052 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.916 -5.506 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.217 -5.124 -2.047 1.00 0.00 H new ATOM 431 N ASN A 29 10.130 -2.921 -2.714 1.00 0.00 N ATOM 432 CA ASN A 29 11.112 -2.517 -3.717 1.00 0.00 C ATOM 433 C ASN A 29 11.897 -1.307 -3.229 1.00 0.00 C ATOM 434 O ASN A 29 13.129 -1.310 -3.226 1.00 0.00 O ATOM 435 CB ASN A 29 10.427 -2.197 -5.048 1.00 0.00 C ATOM 436 CG ASN A 29 9.065 -1.566 -4.858 1.00 0.00 C ATOM 437 OD1 ASN A 29 8.240 -2.072 -4.099 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.824 -0.455 -5.542 1.00 0.00 N ATOM 0 H ASN A 29 9.173 -2.632 -2.918 1.00 0.00 H new ATOM 0 HA ASN A 29 11.801 -3.347 -3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.059 -1.523 -5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.322 -3.113 -5.629 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.924 0.016 -5.450 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.539 -0.071 -6.160 1.00 0.00 H new ATOM 445 N ASP A 30 11.175 -0.278 -2.804 1.00 0.00 N ATOM 446 CA ASP A 30 11.802 0.935 -2.298 1.00 0.00 C ATOM 447 C ASP A 30 12.697 0.603 -1.110 1.00 0.00 C ATOM 448 O ASP A 30 13.649 1.324 -0.811 1.00 0.00 O ATOM 449 CB ASP A 30 10.738 1.957 -1.886 1.00 0.00 C ATOM 450 CG ASP A 30 11.302 3.057 -1.008 1.00 0.00 C ATOM 451 OD1 ASP A 30 12.398 3.566 -1.324 1.00 0.00 O ATOM 452 OD2 ASP A 30 10.647 3.410 -0.004 1.00 0.00 O ATOM 0 H ASP A 30 10.155 -0.260 -2.800 1.00 0.00 H new ATOM 0 HA ASP A 30 12.411 1.369 -3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.298 2.399 -2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.935 1.447 -1.354 1.00 0.00 H new ATOM 457 N VAL A 31 12.383 -0.504 -0.443 1.00 0.00 N ATOM 458 CA VAL A 31 13.152 -0.955 0.710 1.00 0.00 C ATOM 459 C VAL A 31 14.440 -1.634 0.261 1.00 0.00 C ATOM 460 O VAL A 31 15.540 -1.212 0.618 1.00 0.00 O ATOM 461 CB VAL A 31 12.330 -1.935 1.576 1.00 0.00 C ATOM 462 CG1 VAL A 31 13.229 -2.733 2.509 1.00 0.00 C ATOM 463 CG2 VAL A 31 11.269 -1.185 2.364 1.00 0.00 C ATOM 0 H VAL A 31 11.597 -1.107 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 31 13.396 -0.077 1.308 1.00 0.00 H new ATOM 0 HB VAL A 31 11.834 -2.640 0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.622 -3.414 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.946 -3.306 1.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.764 -2.051 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.699 -1.890 2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.748 -0.453 3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.598 -0.673 1.675 1.00 0.00 H new ATOM 473 N PHE A 32 14.287 -2.687 -0.529 1.00 0.00 N ATOM 474 CA PHE A 32 15.425 -3.437 -1.042 1.00 0.00 C ATOM 475 C PHE A 32 16.497 -2.492 -1.585 1.00 0.00 C ATOM 476 O PHE A 32 17.674 -2.845 -1.648 1.00 0.00 O ATOM 477 CB PHE A 32 14.955 -4.420 -2.127 1.00 0.00 C ATOM 478 CG PHE A 32 15.856 -4.508 -3.331 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.692 -3.640 -4.400 1.00 0.00 C ATOM 480 CD2 PHE A 32 16.863 -5.458 -3.393 1.00 0.00 C ATOM 481 CE1 PHE A 32 16.516 -3.719 -5.507 1.00 0.00 C ATOM 482 CE2 PHE A 32 17.690 -5.541 -4.498 1.00 0.00 C ATOM 483 CZ PHE A 32 17.516 -4.670 -5.556 1.00 0.00 C ATOM 0 H PHE A 32 13.380 -3.043 -0.830 1.00 0.00 H new ATOM 0 HA PHE A 32 15.870 -4.006 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 32 14.865 -5.412 -1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.958 -4.126 -2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.912 -2.894 -4.367 1.00 0.00 H new ATOM 0 HD2 PHE A 32 17.003 -6.141 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.378 -3.037 -6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 32 18.471 -6.286 -4.534 1.00 0.00 H new ATOM 0 HZ PHE A 32 18.161 -4.733 -6.420 1.00 0.00 H new ATOM 493 N ASN A 33 16.081 -1.291 -1.977 1.00 0.00 N ATOM 494 CA ASN A 33 17.008 -0.303 -2.515 1.00 0.00 C ATOM 495 C ASN A 33 17.548 0.606 -1.413 1.00 0.00 C ATOM 496 O ASN A 33 18.692 1.056 -1.474 1.00 0.00 O ATOM 497 CB ASN A 33 16.322 0.539 -3.593 1.00 0.00 C ATOM 498 CG ASN A 33 17.190 1.688 -4.067 1.00 0.00 C ATOM 499 OD1 ASN A 33 17.794 2.397 -3.263 1.00 0.00 O ATOM 500 ND2 ASN A 33 17.256 1.877 -5.380 1.00 0.00 N ATOM 0 H ASN A 33 15.111 -0.980 -1.932 1.00 0.00 H new ATOM 0 HA ASN A 33 17.847 -0.840 -2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 33 16.070 -0.097 -4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 33 15.384 0.933 -3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 33 17.825 2.635 -5.758 1.00 0.00 H new ATOM 0 HD22 ASN A 33 16.738 1.264 -6.010 1.00 0.00 H new ATOM 507 N PHE A 34 16.720 0.874 -0.409 1.00 0.00 N ATOM 508 CA PHE A 34 17.120 1.731 0.702 1.00 0.00 C ATOM 509 C PHE A 34 18.305 1.135 1.453 1.00 0.00 C ATOM 510 O PHE A 34 19.173 1.860 1.938 1.00 0.00 O ATOM 511 CB PHE A 34 15.949 1.941 1.665 1.00 0.00 C ATOM 512 CG PHE A 34 16.350 2.571 2.970 1.00 0.00 C ATOM 513 CD1 PHE A 34 17.122 1.871 3.884 1.00 0.00 C ATOM 514 CD2 PHE A 34 15.957 3.863 3.281 1.00 0.00 C ATOM 515 CE1 PHE A 34 17.495 2.448 5.083 1.00 0.00 C ATOM 516 CE2 PHE A 34 16.328 4.444 4.479 1.00 0.00 C ATOM 517 CZ PHE A 34 17.098 3.736 5.381 1.00 0.00 C ATOM 0 H PHE A 34 15.769 0.511 -0.341 1.00 0.00 H new ATOM 0 HA PHE A 34 17.420 2.694 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 34 15.200 2.569 1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 34 15.477 0.979 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.436 0.863 3.656 1.00 0.00 H new ATOM 0 HD2 PHE A 34 15.355 4.422 2.580 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.097 1.892 5.786 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.016 5.452 4.710 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.389 4.189 6.317 1.00 0.00 H new ATOM 527 N LEU A 35 18.332 -0.188 1.550 1.00 0.00 N ATOM 528 CA LEU A 35 19.409 -0.879 2.248 1.00 0.00 C ATOM 529 C LEU A 35 20.146 -1.830 1.311 1.00 0.00 C ATOM 530 O LEU A 35 20.080 -3.049 1.468 1.00 0.00 O ATOM 531 CB LEU A 35 18.853 -1.651 3.446 1.00 0.00 C ATOM 532 CG LEU A 35 17.350 -1.933 3.392 1.00 0.00 C ATOM 533 CD1 LEU A 35 17.057 -3.081 2.440 1.00 0.00 C ATOM 534 CD2 LEU A 35 16.817 -2.240 4.783 1.00 0.00 C ATOM 0 H LEU A 35 17.621 -0.804 1.155 1.00 0.00 H new ATOM 0 HA LEU A 35 20.117 -0.130 2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 35 19.383 -2.600 3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 35 19.070 -1.088 4.354 1.00 0.00 H new ATOM 0 HG LEU A 35 16.844 -1.042 3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.983 -3.267 2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 35 17.404 -2.822 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 35 17.573 -3.978 2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.747 -2.438 4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 35 17.328 -3.116 5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 35 16.994 -1.386 5.437 1.00 0.00 H new ATOM 546 N LYS A 36 20.848 -1.264 0.334 1.00 0.00 N ATOM 547 CA LYS A 36 21.597 -2.063 -0.627 1.00 0.00 C ATOM 548 C LYS A 36 23.018 -2.314 -0.141 1.00 0.00 C ATOM 549 O LYS A 36 23.499 -3.448 -0.157 1.00 0.00 O ATOM 550 CB LYS A 36 21.621 -1.372 -1.992 1.00 0.00 C ATOM 551 CG LYS A 36 20.385 -1.644 -2.834 1.00 0.00 C ATOM 552 CD LYS A 36 20.244 -0.627 -3.956 1.00 0.00 C ATOM 553 CE LYS A 36 19.392 -1.166 -5.093 1.00 0.00 C ATOM 554 NZ LYS A 36 20.116 -1.130 -6.394 1.00 0.00 N ATOM 0 H LYS A 36 20.913 -0.257 0.188 1.00 0.00 H new ATOM 0 HA LYS A 36 21.096 -3.026 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 36 21.720 -0.297 -1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 36 22.504 -1.701 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 36 20.444 -2.647 -3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 36 19.498 -1.615 -2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 36 19.796 0.287 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.231 -0.362 -4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.096 -2.191 -4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.477 -0.579 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 19.501 -1.506 -7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 20.377 -0.149 -6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.977 -1.710 -6.329 1.00 0.00 H new ATOM 568 N PRO A 37 23.710 -1.256 0.297 1.00 0.00 N ATOM 569 CA PRO A 37 25.079 -1.357 0.785 1.00 0.00 C ATOM 570 C PRO A 37 25.144 -1.687 2.274 1.00 0.00 C ATOM 571 O PRO A 37 24.118 -1.911 2.916 1.00 0.00 O ATOM 572 CB PRO A 37 25.613 0.042 0.518 1.00 0.00 C ATOM 573 CG PRO A 37 24.436 0.933 0.734 1.00 0.00 C ATOM 574 CD PRO A 37 23.217 0.133 0.345 1.00 0.00 C ATOM 0 HA PRO A 37 25.643 -2.156 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.430 0.292 1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 37 26.000 0.133 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 37 24.376 1.251 1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 37 24.517 1.836 0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.414 0.248 1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 37 22.821 0.451 -0.619 1.00 0.00 H new ATOM 582 N LYS A 38 26.357 -1.715 2.816 1.00 0.00 N ATOM 583 CA LYS A 38 26.557 -2.018 4.231 1.00 0.00 C ATOM 584 C LYS A 38 27.526 -1.029 4.872 1.00 0.00 C ATOM 585 O LYS A 38 27.355 -0.638 6.027 1.00 0.00 O ATOM 586 CB LYS A 38 27.081 -3.445 4.403 1.00 0.00 C ATOM 587 CG LYS A 38 28.303 -3.752 3.550 1.00 0.00 C ATOM 588 CD LYS A 38 28.237 -5.152 2.959 1.00 0.00 C ATOM 589 CE LYS A 38 28.813 -6.187 3.911 1.00 0.00 C ATOM 590 NZ LYS A 38 28.297 -7.555 3.624 1.00 0.00 N ATOM 0 H LYS A 38 27.217 -1.532 2.298 1.00 0.00 H new ATOM 0 HA LYS A 38 25.593 -1.930 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.330 -3.608 5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.287 -4.148 4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.379 -3.020 2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 38 29.204 -3.654 4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.201 -5.403 2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 38 28.786 -5.177 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 38 29.900 -6.186 3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.566 -5.914 4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.714 -8.231 4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.262 -7.563 3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.555 -7.827 2.654 1.00 0.00 H new ATOM 604 N LYS A 39 28.543 -0.630 4.116 1.00 0.00 N ATOM 605 CA LYS A 39 29.541 0.312 4.611 1.00 0.00 C ATOM 606 C LYS A 39 29.039 1.750 4.508 1.00 0.00 C ATOM 607 O LYS A 39 29.754 2.693 4.848 1.00 0.00 O ATOM 608 CB LYS A 39 30.847 0.160 3.828 1.00 0.00 C ATOM 609 CG LYS A 39 31.538 -1.176 4.050 1.00 0.00 C ATOM 610 CD LYS A 39 32.510 -1.494 2.924 1.00 0.00 C ATOM 611 CE LYS A 39 32.167 -2.812 2.249 1.00 0.00 C ATOM 612 NZ LYS A 39 32.839 -3.965 2.908 1.00 0.00 N ATOM 0 H LYS A 39 28.698 -0.944 3.158 1.00 0.00 H new ATOM 0 HA LYS A 39 29.723 0.087 5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 39 30.639 0.280 2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 39 31.527 0.963 4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 39 32.073 -1.157 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 39 30.791 -1.966 4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 39 32.491 -0.691 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 39 33.525 -1.540 3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 39 31.087 -2.961 2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 39 32.462 -2.771 1.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 32.579 -4.845 2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 33.870 -3.836 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 32.538 -4.021 3.902 1.00 0.00 H new ATOM 626 N ARG A 40 27.807 1.913 4.034 1.00 0.00 N ATOM 627 CA ARG A 40 27.217 3.239 3.886 1.00 0.00 C ATOM 628 C ARG A 40 25.697 3.153 3.795 1.00 0.00 C ATOM 629 O ARG A 40 25.141 2.935 2.718 1.00 0.00 O ATOM 630 CB ARG A 40 27.771 3.930 2.639 1.00 0.00 C ATOM 631 CG ARG A 40 27.376 5.394 2.528 1.00 0.00 C ATOM 632 CD ARG A 40 28.358 6.171 1.666 1.00 0.00 C ATOM 633 NE ARG A 40 29.390 6.823 2.467 1.00 0.00 N ATOM 634 CZ ARG A 40 29.232 8.008 3.048 1.00 0.00 C ATOM 635 NH1 ARG A 40 28.092 8.671 2.912 1.00 0.00 N ATOM 636 NH2 ARG A 40 30.217 8.531 3.765 1.00 0.00 N ATOM 0 H ARG A 40 27.200 1.146 3.747 1.00 0.00 H new ATOM 0 HA ARG A 40 27.479 3.824 4.767 1.00 0.00 H new ATOM 0 HB2 ARG A 40 28.858 3.855 2.645 1.00 0.00 H new ATOM 0 HB3 ARG A 40 27.420 3.400 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 40 26.376 5.471 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 40 27.333 5.837 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 40 28.827 5.495 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 40 27.819 6.922 1.088 1.00 0.00 H new ATOM 0 HE ARG A 40 30.282 6.343 2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 40 27.333 8.272 2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 40 27.974 9.580 3.359 1.00 0.00 H new ATOM 0 HH21 ARG A 40 31.096 8.024 3.871 1.00 0.00 H new ATOM 0 HH22 ARG A 40 30.096 9.440 4.211 1.00 0.00 H new ATOM 650 N LYS A 41 25.029 3.330 4.930 1.00 0.00 N ATOM 651 CA LYS A 41 23.573 3.276 4.974 1.00 0.00 C ATOM 652 C LYS A 41 22.966 4.500 4.296 1.00 0.00 C ATOM 653 O LYS A 41 22.930 5.587 4.873 1.00 0.00 O ATOM 654 CB LYS A 41 23.088 3.188 6.422 1.00 0.00 C ATOM 655 CG LYS A 41 24.008 2.381 7.324 1.00 0.00 C ATOM 656 CD LYS A 41 23.393 2.166 8.698 1.00 0.00 C ATOM 657 CE LYS A 41 23.747 3.297 9.650 1.00 0.00 C ATOM 658 NZ LYS A 41 24.010 2.799 11.029 1.00 0.00 N ATOM 0 H LYS A 41 25.472 3.512 5.830 1.00 0.00 H new ATOM 0 HA LYS A 41 23.250 2.385 4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 41 22.990 4.196 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 41 22.094 2.741 6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 41 24.217 1.416 6.863 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.962 2.898 7.428 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.309 2.093 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 41 23.742 1.219 9.110 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.627 3.822 9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.932 4.020 9.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 24.248 3.600 11.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 23.161 2.320 11.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.805 2.128 11.010 1.00 0.00 H new ATOM 672 N ALA A 42 22.493 4.316 3.068 1.00 0.00 N ATOM 673 CA ALA A 42 21.889 5.405 2.311 1.00 0.00 C ATOM 674 C ALA A 42 20.453 5.652 2.757 1.00 0.00 C ATOM 675 O ALA A 42 20.107 6.824 3.014 1.00 0.00 O ATOM 676 CB ALA A 42 21.936 5.103 0.821 1.00 0.00 C ATOM 677 OXT ALA A 42 19.684 4.671 2.846 1.00 0.00 O ATOM 0 H ALA A 42 22.517 3.423 2.576 1.00 0.00 H new ATOM 0 HA ALA A 42 22.463 6.311 2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.481 5.925 0.269 1.00 0.00 H new ATOM 0 HB2 ALA A 42 22.973 4.984 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.388 4.183 0.619 1.00 0.00 H new TER 683 ALA A 42