USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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+ 158:sc= -0.0308 (180deg=-0.301) 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+ 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= -10.6! C(o=-11!,f=-19!) USER MOD Single : A 26 SER OG : rot 55:sc= 1.14 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -2.36! K(o=-2.4!,f=-0.67) USER MOD Single : A 36 LYS NZ :NH3+ 166:sc= -0.0208 (180deg=-0.33) 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 -32.643 5.168 3.034 1.00 0.00 N ATOM 2 CA ALA A 1 -32.024 3.917 3.541 1.00 0.00 C ATOM 3 C ALA A 1 -32.595 2.697 2.828 1.00 0.00 C ATOM 4 O ALA A 1 -33.657 2.193 3.192 1.00 0.00 O ATOM 5 CB ALA A 1 -32.232 3.795 5.044 1.00 0.00 C ATOM 0 H1 ALA A 1 -32.237 5.984 3.535 1.00 0.00 H new ATOM 0 H2 ALA A 1 -32.456 5.260 2.015 1.00 0.00 H new ATOM 0 H3 ALA A 1 -33.670 5.138 3.196 1.00 0.00 H new ATOM 0 HA ALA A 1 -30.954 3.961 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -31.773 2.873 5.401 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -31.773 4.647 5.545 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -33.300 3.777 5.263 1.00 0.00 H new ATOM 13 N LYS A 2 -31.882 2.226 1.810 1.00 0.00 N ATOM 14 CA LYS A 2 -32.317 1.064 1.044 1.00 0.00 C ATOM 15 C LYS A 2 -31.454 -0.154 1.370 1.00 0.00 C ATOM 16 O LYS A 2 -31.681 -0.830 2.374 1.00 0.00 O ATOM 17 CB LYS A 2 -32.266 1.369 -0.454 1.00 0.00 C ATOM 18 CG LYS A 2 -33.251 2.441 -0.888 1.00 0.00 C ATOM 19 CD LYS A 2 -32.744 3.209 -2.097 1.00 0.00 C ATOM 20 CE LYS A 2 -33.714 4.305 -2.507 1.00 0.00 C ATOM 21 NZ LYS A 2 -33.290 5.639 -1.998 1.00 0.00 N ATOM 0 H LYS A 2 -31.000 2.631 1.496 1.00 0.00 H new ATOM 0 HA LYS A 2 -33.346 0.835 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.257 1.686 -0.718 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -32.469 0.454 -1.010 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -34.210 1.980 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -33.424 3.132 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -31.772 3.648 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -32.596 2.522 -2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -33.787 4.337 -3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -34.709 4.071 -2.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -33.977 6.360 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -33.245 5.616 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -32.352 5.874 -2.380 1.00 0.00 H new ATOM 35 N ILE A 3 -30.466 -0.432 0.523 1.00 0.00 N ATOM 36 CA ILE A 3 -29.581 -1.567 0.734 1.00 0.00 C ATOM 37 C ILE A 3 -28.156 -1.255 0.277 1.00 0.00 C ATOM 38 O ILE A 3 -27.497 -2.095 -0.336 1.00 0.00 O ATOM 39 CB ILE A 3 -30.081 -2.816 -0.018 1.00 0.00 C ATOM 40 CG1 ILE A 3 -31.141 -2.436 -1.058 1.00 0.00 C ATOM 41 CG2 ILE A 3 -30.630 -3.842 0.963 1.00 0.00 C ATOM 42 CD1 ILE A 3 -32.557 -2.453 -0.521 1.00 0.00 C ATOM 0 H ILE A 3 -30.261 0.114 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 3 -29.580 -1.767 1.805 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.237 -3.262 -0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -30.920 -1.440 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.073 -3.124 -1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -30.979 -4.718 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -29.844 -4.138 1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -31.461 -3.406 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -33.250 -2.174 -1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -32.799 -3.454 -0.164 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -32.643 -1.744 0.302 1.00 0.00 H new ATOM 54 N PRO A 4 -27.659 -0.039 0.566 1.00 0.00 N ATOM 55 CA PRO A 4 -26.309 0.375 0.177 1.00 0.00 C ATOM 56 C PRO A 4 -25.238 -0.123 1.144 1.00 0.00 C ATOM 57 O PRO A 4 -24.047 -0.098 0.834 1.00 0.00 O ATOM 58 CB PRO A 4 -26.403 1.897 0.227 1.00 0.00 C ATOM 59 CG PRO A 4 -27.376 2.166 1.324 1.00 0.00 C ATOM 60 CD PRO A 4 -28.373 1.034 1.288 1.00 0.00 C ATOM 0 HA PRO A 4 -26.016 -0.029 -0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -25.433 2.350 0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -26.749 2.306 -0.722 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -26.872 2.210 2.289 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -27.871 3.126 1.179 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -28.658 0.720 2.292 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -29.289 1.323 0.772 1.00 0.00 H new ATOM 68 N ILE A 5 -25.669 -0.566 2.320 1.00 0.00 N ATOM 69 CA ILE A 5 -24.748 -1.062 3.338 1.00 0.00 C ATOM 70 C ILE A 5 -23.567 -1.805 2.719 1.00 0.00 C ATOM 71 O ILE A 5 -22.459 -1.277 2.637 1.00 0.00 O ATOM 72 CB ILE A 5 -25.462 -1.995 4.336 1.00 0.00 C ATOM 73 CG1 ILE A 5 -26.707 -1.314 4.905 1.00 0.00 C ATOM 74 CG2 ILE A 5 -24.517 -2.399 5.457 1.00 0.00 C ATOM 75 CD1 ILE A 5 -27.952 -2.170 4.826 1.00 0.00 C ATOM 0 H ILE A 5 -26.651 -0.592 2.593 1.00 0.00 H new ATOM 0 HA ILE A 5 -24.375 -0.186 3.869 1.00 0.00 H new ATOM 0 HB ILE A 5 -25.772 -2.896 3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -26.523 -1.049 5.946 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -26.881 -0.383 4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -25.038 -3.058 6.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -23.657 -2.921 5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -24.178 -1.508 5.986 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -28.796 -1.624 5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -28.161 -2.413 3.784 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -27.797 -3.090 5.390 1.00 0.00 H new ATOM 87 N LYS A 6 -23.809 -3.038 2.293 1.00 0.00 N ATOM 88 CA LYS A 6 -22.766 -3.863 1.691 1.00 0.00 C ATOM 89 C LYS A 6 -21.877 -3.048 0.755 1.00 0.00 C ATOM 90 O LYS A 6 -20.702 -3.365 0.573 1.00 0.00 O ATOM 91 CB LYS A 6 -23.393 -5.031 0.928 1.00 0.00 C ATOM 92 CG LYS A 6 -22.705 -6.363 1.179 1.00 0.00 C ATOM 93 CD LYS A 6 -23.545 -7.266 2.069 1.00 0.00 C ATOM 94 CE LYS A 6 -24.506 -8.117 1.255 1.00 0.00 C ATOM 95 NZ LYS A 6 -23.793 -9.147 0.451 1.00 0.00 N ATOM 0 H LYS A 6 -24.721 -3.491 2.353 1.00 0.00 H new ATOM 0 HA LYS A 6 -22.142 -4.249 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -24.443 -5.115 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.365 -4.813 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -22.517 -6.861 0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.735 -6.190 1.646 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.890 -7.913 2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -24.107 -6.658 2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -25.214 -8.605 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -25.085 -7.476 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -24.449 -9.919 0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.436 -8.717 -0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.995 -9.526 1.001 1.00 0.00 H new ATOM 109 N ALA A 7 -22.441 -2.004 0.158 1.00 0.00 N ATOM 110 CA ALA A 7 -21.688 -1.159 -0.762 1.00 0.00 C ATOM 111 C ALA A 7 -20.690 -0.279 -0.019 1.00 0.00 C ATOM 112 O ALA A 7 -19.538 -0.147 -0.432 1.00 0.00 O ATOM 113 CB ALA A 7 -22.634 -0.306 -1.593 1.00 0.00 C ATOM 0 H ALA A 7 -23.412 -1.723 0.293 1.00 0.00 H new ATOM 0 HA ALA A 7 -21.124 -1.811 -1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -22.057 0.319 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -23.297 -0.953 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -23.227 0.328 -0.933 1.00 0.00 H new ATOM 119 N ILE A 8 -21.137 0.321 1.077 1.00 0.00 N ATOM 120 CA ILE A 8 -20.281 1.186 1.872 1.00 0.00 C ATOM 121 C ILE A 8 -19.164 0.389 2.535 1.00 0.00 C ATOM 122 O ILE A 8 -18.114 0.937 2.872 1.00 0.00 O ATOM 123 CB ILE A 8 -21.087 1.929 2.952 1.00 0.00 C ATOM 124 CG1 ILE A 8 -21.909 0.942 3.782 1.00 0.00 C ATOM 125 CG2 ILE A 8 -21.990 2.972 2.311 1.00 0.00 C ATOM 126 CD1 ILE A 8 -22.259 1.456 5.161 1.00 0.00 C ATOM 0 H ILE A 8 -22.088 0.223 1.434 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.844 1.918 1.193 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.390 2.437 3.618 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.829 0.707 3.246 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.351 0.011 3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -22.555 3.490 3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -21.382 3.691 1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -22.681 2.483 1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.842 0.704 5.692 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.344 1.664 5.715 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.844 2.371 5.071 1.00 0.00 H new ATOM 138 N LYS A 9 -19.391 -0.908 2.715 1.00 0.00 N ATOM 139 CA LYS A 9 -18.395 -1.774 3.332 1.00 0.00 C ATOM 140 C LYS A 9 -17.255 -2.056 2.364 1.00 0.00 C ATOM 141 O LYS A 9 -16.083 -1.998 2.734 1.00 0.00 O ATOM 142 CB LYS A 9 -19.032 -3.088 3.787 1.00 0.00 C ATOM 143 CG LYS A 9 -20.376 -2.909 4.474 1.00 0.00 C ATOM 144 CD LYS A 9 -20.459 -3.725 5.754 1.00 0.00 C ATOM 145 CE LYS A 9 -20.784 -5.181 5.466 1.00 0.00 C ATOM 146 NZ LYS A 9 -21.842 -5.705 6.373 1.00 0.00 N ATOM 0 H LYS A 9 -20.253 -1.381 2.443 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.993 -1.259 4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.160 -3.738 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.350 -3.595 4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.532 -1.855 4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.175 -3.210 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.512 -3.662 6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -21.223 -3.303 6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -21.111 -5.282 4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.882 -5.783 5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -22.034 -6.701 6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -21.521 -5.633 7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -22.712 -5.148 6.251 1.00 0.00 H new ATOM 160 N THR A 10 -17.605 -2.351 1.118 1.00 0.00 N ATOM 161 CA THR A 10 -16.606 -2.630 0.096 1.00 0.00 C ATOM 162 C THR A 10 -15.818 -1.369 -0.228 1.00 0.00 C ATOM 163 O THR A 10 -14.635 -1.430 -0.564 1.00 0.00 O ATOM 164 CB THR A 10 -17.269 -3.170 -1.172 1.00 0.00 C ATOM 165 OG1 THR A 10 -17.767 -4.479 -0.957 1.00 0.00 O ATOM 166 CG2 THR A 10 -16.333 -3.222 -2.361 1.00 0.00 C ATOM 0 H THR A 10 -18.570 -2.403 0.792 1.00 0.00 H new ATOM 0 HA THR A 10 -15.923 -3.387 0.482 1.00 0.00 H new ATOM 0 HB THR A 10 -18.076 -2.473 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 10 -18.189 -4.807 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.866 -3.614 -3.227 1.00 0.00 H new ATOM 0 HG22 THR A 10 -15.970 -2.218 -2.582 1.00 0.00 H new ATOM 0 HG23 THR A 10 -15.488 -3.871 -2.131 1.00 0.00 H new ATOM 174 N VAL A 11 -16.483 -0.225 -0.116 1.00 0.00 N ATOM 175 CA VAL A 11 -15.849 1.055 -0.389 1.00 0.00 C ATOM 176 C VAL A 11 -14.796 1.369 0.662 1.00 0.00 C ATOM 177 O VAL A 11 -13.676 1.765 0.337 1.00 0.00 O ATOM 178 CB VAL A 11 -16.878 2.196 -0.425 1.00 0.00 C ATOM 179 CG1 VAL A 11 -16.197 3.519 -0.740 1.00 0.00 C ATOM 180 CG2 VAL A 11 -17.970 1.892 -1.437 1.00 0.00 C ATOM 0 H VAL A 11 -17.462 -0.160 0.162 1.00 0.00 H new ATOM 0 HA VAL A 11 -15.376 0.976 -1.368 1.00 0.00 H new ATOM 0 HB VAL A 11 -17.340 2.280 0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -16.941 4.315 -0.761 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -15.454 3.737 0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -15.707 3.454 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -18.691 2.709 -1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -17.528 1.781 -2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -18.475 0.967 -1.160 1.00 0.00 H new ATOM 190 N GLY A 12 -15.159 1.182 1.924 1.00 0.00 N ATOM 191 CA GLY A 12 -14.228 1.442 3.002 1.00 0.00 C ATOM 192 C GLY A 12 -12.972 0.606 2.875 1.00 0.00 C ATOM 193 O GLY A 12 -11.874 1.064 3.194 1.00 0.00 O ATOM 0 H GLY A 12 -16.079 0.856 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.962 2.499 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.710 1.231 3.957 1.00 0.00 H new ATOM 197 N LYS A 13 -13.135 -0.623 2.397 1.00 0.00 N ATOM 198 CA LYS A 13 -12.007 -1.528 2.218 1.00 0.00 C ATOM 199 C LYS A 13 -11.286 -1.230 0.910 1.00 0.00 C ATOM 200 O LYS A 13 -10.103 -1.537 0.757 1.00 0.00 O ATOM 201 CB LYS A 13 -12.480 -2.982 2.235 1.00 0.00 C ATOM 202 CG LYS A 13 -13.145 -3.390 3.541 1.00 0.00 C ATOM 203 CD LYS A 13 -12.198 -3.242 4.722 1.00 0.00 C ATOM 204 CE LYS A 13 -12.899 -2.620 5.920 1.00 0.00 C ATOM 205 NZ LYS A 13 -11.934 -1.994 6.865 1.00 0.00 N ATOM 0 H LYS A 13 -14.037 -1.015 2.127 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.312 -1.375 3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.182 -3.137 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.627 -3.635 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.031 -2.777 3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.481 -4.424 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.802 -4.219 4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.348 -2.623 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.609 -1.868 5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.474 -3.385 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.452 -1.582 7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.272 -2.716 7.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.403 -1.246 6.374 1.00 0.00 H new ATOM 219 N ALA A 14 -12.005 -0.626 -0.032 1.00 0.00 N ATOM 220 CA ALA A 14 -11.429 -0.283 -1.324 1.00 0.00 C ATOM 221 C ALA A 14 -10.427 0.853 -1.183 1.00 0.00 C ATOM 222 O ALA A 14 -9.324 0.793 -1.726 1.00 0.00 O ATOM 223 CB ALA A 14 -12.523 0.087 -2.313 1.00 0.00 C ATOM 0 H ALA A 14 -12.985 -0.365 0.077 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.900 -1.156 -1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.075 0.341 -3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.200 -0.758 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.080 0.944 -1.935 1.00 0.00 H new ATOM 229 N VAL A 15 -10.813 1.883 -0.438 1.00 0.00 N ATOM 230 CA VAL A 15 -9.942 3.024 -0.212 1.00 0.00 C ATOM 231 C VAL A 15 -8.775 2.626 0.680 1.00 0.00 C ATOM 232 O VAL A 15 -7.651 3.095 0.500 1.00 0.00 O ATOM 233 CB VAL A 15 -10.700 4.194 0.440 1.00 0.00 C ATOM 234 CG1 VAL A 15 -11.398 5.036 -0.618 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.695 3.679 1.467 1.00 0.00 C ATOM 0 H VAL A 15 -11.723 1.949 0.018 1.00 0.00 H new ATOM 0 HA VAL A 15 -9.572 3.350 -1.184 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.978 4.828 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.928 5.858 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.658 5.437 -1.310 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -12.109 4.417 -1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -12.221 4.520 1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.414 3.021 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.164 3.126 2.242 1.00 0.00 H new ATOM 245 N GLY A 16 -9.052 1.746 1.638 1.00 0.00 N ATOM 246 CA GLY A 16 -8.017 1.283 2.542 1.00 0.00 C ATOM 247 C GLY A 16 -6.993 0.415 1.839 1.00 0.00 C ATOM 248 O GLY A 16 -5.800 0.487 2.134 1.00 0.00 O ATOM 0 H GLY A 16 -9.976 1.346 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.517 2.142 2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.473 0.719 3.356 1.00 0.00 H new ATOM 252 N LYS A 17 -7.460 -0.405 0.902 1.00 0.00 N ATOM 253 CA LYS A 17 -6.575 -1.285 0.152 1.00 0.00 C ATOM 254 C LYS A 17 -5.677 -0.477 -0.777 1.00 0.00 C ATOM 255 O LYS A 17 -4.513 -0.819 -0.983 1.00 0.00 O ATOM 256 CB LYS A 17 -7.392 -2.298 -0.652 1.00 0.00 C ATOM 257 CG LYS A 17 -7.768 -3.539 0.141 1.00 0.00 C ATOM 258 CD LYS A 17 -6.548 -4.386 0.457 1.00 0.00 C ATOM 259 CE LYS A 17 -6.941 -5.746 1.014 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.660 -5.850 2.472 1.00 0.00 N ATOM 0 H LYS A 17 -8.445 -0.477 0.646 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.945 -1.824 0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.302 -1.816 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.821 -2.597 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.259 -3.245 1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.487 -4.131 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.953 -4.520 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.919 -3.864 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.002 -5.919 0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.397 -6.527 0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.942 -6.791 2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.643 -5.710 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.199 -5.121 2.982 1.00 0.00 H new ATOM 274 N GLY A 18 -6.224 0.601 -1.328 1.00 0.00 N ATOM 275 CA GLY A 18 -5.456 1.446 -2.221 1.00 0.00 C ATOM 276 C GLY A 18 -4.273 2.085 -1.521 1.00 0.00 C ATOM 277 O GLY A 18 -3.164 2.109 -2.055 1.00 0.00 O ATOM 0 H GLY A 18 -7.185 0.904 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.101 0.854 -3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.101 2.225 -2.627 1.00 0.00 H new ATOM 281 N LEU A 19 -4.512 2.597 -0.318 1.00 0.00 N ATOM 282 CA LEU A 19 -3.461 3.234 0.466 1.00 0.00 C ATOM 283 C LEU A 19 -2.348 2.241 0.771 1.00 0.00 C ATOM 284 O LEU A 19 -1.160 2.544 0.628 1.00 0.00 O ATOM 285 CB LEU A 19 -4.037 3.787 1.774 1.00 0.00 C ATOM 286 CG LEU A 19 -3.932 2.851 2.984 1.00 0.00 C ATOM 287 CD1 LEU A 19 -2.509 2.834 3.522 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.909 3.274 4.071 1.00 0.00 C ATOM 0 H LEU A 19 -5.426 2.583 0.135 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.048 4.057 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.525 4.720 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.087 4.031 1.615 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.191 1.842 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.453 2.165 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.830 2.485 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.223 3.841 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.821 2.599 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.681 4.291 4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.926 3.235 3.681 1.00 0.00 H new ATOM 300 N ARG A 20 -2.745 1.047 1.185 1.00 0.00 N ATOM 301 CA ARG A 20 -1.792 0.006 1.505 1.00 0.00 C ATOM 302 C ARG A 20 -0.959 -0.315 0.277 1.00 0.00 C ATOM 303 O ARG A 20 0.267 -0.395 0.348 1.00 0.00 O ATOM 304 CB ARG A 20 -2.529 -1.236 2.026 1.00 0.00 C ATOM 305 CG ARG A 20 -1.657 -2.477 2.186 1.00 0.00 C ATOM 306 CD ARG A 20 -1.164 -3.018 0.850 1.00 0.00 C ATOM 307 NE ARG A 20 -2.191 -2.938 -0.190 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.348 -3.847 -1.151 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.552 -4.907 -1.214 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.309 -3.695 -2.053 1.00 0.00 N ATOM 0 H ARG A 20 -3.722 0.779 1.306 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.120 0.349 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.977 -0.997 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.346 -1.469 1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.800 -2.237 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.224 -3.252 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.285 -2.456 0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.853 -4.055 0.972 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.824 -2.138 -0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.812 -5.031 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.680 -5.598 -1.954 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.925 -2.884 -2.010 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.431 -4.390 -2.790 1.00 0.00 H new ATOM 324 N ALA A 21 -1.627 -0.490 -0.854 1.00 0.00 N ATOM 325 CA ALA A 21 -0.936 -0.791 -2.095 1.00 0.00 C ATOM 326 C ALA A 21 0.128 0.258 -2.362 1.00 0.00 C ATOM 327 O ALA A 21 1.171 -0.028 -2.947 1.00 0.00 O ATOM 328 CB ALA A 21 -1.919 -0.866 -3.252 1.00 0.00 C ATOM 0 H ALA A 21 -2.642 -0.429 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.453 -1.764 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.381 -1.092 -4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.651 -1.650 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.431 0.091 -3.357 1.00 0.00 H new ATOM 334 N ILE A 22 -0.135 1.475 -1.907 1.00 0.00 N ATOM 335 CA ILE A 22 0.811 2.560 -2.077 1.00 0.00 C ATOM 336 C ILE A 22 1.933 2.429 -1.059 1.00 0.00 C ATOM 337 O ILE A 22 2.997 3.028 -1.213 1.00 0.00 O ATOM 338 CB ILE A 22 0.132 3.942 -1.938 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.690 4.256 -3.191 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.169 5.031 -1.699 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.016 4.924 -2.894 1.00 0.00 C ATOM 0 H ILE A 22 -0.993 1.732 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 22 1.218 2.492 -3.086 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.536 3.912 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.106 4.902 -3.846 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.873 3.330 -3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.669 5.995 -1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.718 4.815 -0.783 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.863 5.063 -2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.544 5.117 -3.828 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.620 4.270 -2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.840 5.867 -2.375 1.00 0.00 H new ATOM 353 N ASN A 23 1.699 1.621 -0.023 1.00 0.00 N ATOM 354 CA ASN A 23 2.713 1.406 0.999 1.00 0.00 C ATOM 355 C ASN A 23 3.663 0.308 0.567 1.00 0.00 C ATOM 356 O ASN A 23 4.874 0.512 0.483 1.00 0.00 O ATOM 357 CB ASN A 23 2.073 1.066 2.346 1.00 0.00 C ATOM 358 CG ASN A 23 1.887 -0.421 2.576 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.770 -0.930 2.546 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.988 -1.125 2.817 1.00 0.00 N ATOM 0 H ASN A 23 0.827 1.113 0.126 1.00 0.00 H new ATOM 0 HA ASN A 23 3.277 2.330 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.692 1.473 3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.103 1.559 2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.925 -2.129 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.896 -0.662 2.833 1.00 0.00 H new ATOM 367 N ILE A 24 3.102 -0.848 0.263 1.00 0.00 N ATOM 368 CA ILE A 24 3.893 -1.962 -0.198 1.00 0.00 C ATOM 369 C ILE A 24 4.707 -1.497 -1.386 1.00 0.00 C ATOM 370 O ILE A 24 5.800 -1.999 -1.655 1.00 0.00 O ATOM 371 CB ILE A 24 3.009 -3.151 -0.605 1.00 0.00 C ATOM 372 CG1 ILE A 24 1.982 -2.709 -1.646 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.321 -3.747 0.614 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.573 -2.527 -3.025 1.00 0.00 C ATOM 0 H ILE A 24 2.101 -1.035 0.329 1.00 0.00 H new ATOM 0 HA ILE A 24 4.541 -2.301 0.610 1.00 0.00 H new ATOM 0 HB ILE A 24 3.640 -3.922 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.183 -3.448 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.529 -1.771 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.699 -4.588 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.073 -4.092 1.324 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.697 -2.988 1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.792 -2.213 -3.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.353 -1.767 -2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.001 -3.470 -3.365 1.00 0.00 H new ATOM 386 N ALA A 25 4.163 -0.499 -2.079 1.00 0.00 N ATOM 387 CA ALA A 25 4.830 0.079 -3.222 1.00 0.00 C ATOM 388 C ALA A 25 5.857 1.100 -2.755 1.00 0.00 C ATOM 389 O ALA A 25 6.904 1.277 -3.378 1.00 0.00 O ATOM 390 CB ALA A 25 3.822 0.720 -4.164 1.00 0.00 C ATOM 0 H ALA A 25 3.259 -0.079 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 25 5.343 -0.712 -3.769 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.345 1.150 -5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.118 -0.036 -4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.280 1.506 -3.637 1.00 0.00 H new ATOM 396 N SER A 26 5.553 1.758 -1.636 1.00 0.00 N ATOM 397 CA SER A 26 6.453 2.750 -1.065 1.00 0.00 C ATOM 398 C SER A 26 7.695 2.067 -0.509 1.00 0.00 C ATOM 399 O SER A 26 8.800 2.606 -0.578 1.00 0.00 O ATOM 400 CB SER A 26 5.747 3.537 0.041 1.00 0.00 C ATOM 401 OG SER A 26 4.836 4.479 -0.502 1.00 0.00 O ATOM 0 H SER A 26 4.690 1.619 -1.110 1.00 0.00 H new ATOM 0 HA SER A 26 6.751 3.445 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.215 2.849 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.487 4.053 0.653 1.00 0.00 H new ATOM 0 HG SER A 26 4.211 4.021 -1.102 1.00 0.00 H new ATOM 407 N THR A 27 7.503 0.868 0.028 1.00 0.00 N ATOM 408 CA THR A 27 8.602 0.094 0.583 1.00 0.00 C ATOM 409 C THR A 27 9.516 -0.388 -0.535 1.00 0.00 C ATOM 410 O THR A 27 10.740 -0.356 -0.412 1.00 0.00 O ATOM 411 CB THR A 27 8.065 -1.099 1.375 1.00 0.00 C ATOM 412 OG1 THR A 27 7.442 -0.667 2.572 1.00 0.00 O ATOM 413 CG2 THR A 27 9.134 -2.101 1.749 1.00 0.00 C ATOM 0 H THR A 27 6.593 0.411 0.090 1.00 0.00 H new ATOM 0 HA THR A 27 9.174 0.731 1.258 1.00 0.00 H new ATOM 0 HB THR A 27 7.351 -1.587 0.712 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.104 -1.444 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.684 -2.921 2.309 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.599 -2.492 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.890 -1.614 2.364 1.00 0.00 H new ATOM 421 N ALA A 28 8.906 -0.825 -1.632 1.00 0.00 N ATOM 422 CA ALA A 28 9.659 -1.305 -2.782 1.00 0.00 C ATOM 423 C ALA A 28 10.632 -0.240 -3.272 1.00 0.00 C ATOM 424 O ALA A 28 11.745 -0.549 -3.697 1.00 0.00 O ATOM 425 CB ALA A 28 8.714 -1.719 -3.900 1.00 0.00 C ATOM 0 H ALA A 28 7.893 -0.856 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 28 10.235 -2.178 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.293 -2.075 -4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.060 -2.516 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.112 -0.863 -4.203 1.00 0.00 H new ATOM 431 N ASN A 29 10.207 1.018 -3.205 1.00 0.00 N ATOM 432 CA ASN A 29 11.048 2.128 -3.636 1.00 0.00 C ATOM 433 C ASN A 29 12.320 2.186 -2.803 1.00 0.00 C ATOM 434 O ASN A 29 13.418 1.951 -3.308 1.00 0.00 O ATOM 435 CB ASN A 29 10.286 3.449 -3.527 1.00 0.00 C ATOM 436 CG ASN A 29 9.775 3.933 -4.870 1.00 0.00 C ATOM 437 OD1 ASN A 29 10.548 4.380 -5.717 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.465 3.845 -5.071 1.00 0.00 N ATOM 0 H ASN A 29 9.288 1.293 -2.858 1.00 0.00 H new ATOM 0 HA ASN A 29 11.321 1.968 -4.679 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.445 3.325 -2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.939 4.207 -3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.063 4.155 -5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.861 3.468 -4.341 1.00 0.00 H new ATOM 445 N ASP A 30 12.164 2.488 -1.521 1.00 0.00 N ATOM 446 CA ASP A 30 13.301 2.563 -0.616 1.00 0.00 C ATOM 447 C ASP A 30 14.193 1.340 -0.792 1.00 0.00 C ATOM 448 O ASP A 30 15.409 1.412 -0.614 1.00 0.00 O ATOM 449 CB ASP A 30 12.826 2.664 0.835 1.00 0.00 C ATOM 450 CG ASP A 30 13.882 3.255 1.749 1.00 0.00 C ATOM 451 OD1 ASP A 30 14.398 4.348 1.432 1.00 0.00 O ATOM 452 OD2 ASP A 30 14.194 2.625 2.782 1.00 0.00 O ATOM 0 H ASP A 30 11.263 2.685 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 30 13.876 3.458 -0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.927 3.279 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.552 1.672 1.195 1.00 0.00 H new ATOM 457 N VAL A 31 13.576 0.219 -1.155 1.00 0.00 N ATOM 458 CA VAL A 31 14.307 -1.023 -1.370 1.00 0.00 C ATOM 459 C VAL A 31 15.147 -0.935 -2.637 1.00 0.00 C ATOM 460 O VAL A 31 16.371 -1.064 -2.596 1.00 0.00 O ATOM 461 CB VAL A 31 13.351 -2.229 -1.477 1.00 0.00 C ATOM 462 CG1 VAL A 31 14.079 -3.448 -2.023 1.00 0.00 C ATOM 463 CG2 VAL A 31 12.726 -2.536 -0.125 1.00 0.00 C ATOM 0 H VAL A 31 12.570 0.147 -1.306 1.00 0.00 H new ATOM 0 HA VAL A 31 14.958 -1.170 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 31 12.553 -1.972 -2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.386 -4.286 -2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.473 -3.223 -3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.901 -3.710 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.055 -3.389 -0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.511 -2.770 0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.164 -1.669 0.221 1.00 0.00 H new ATOM 473 N PHE A 32 14.479 -0.708 -3.760 1.00 0.00 N ATOM 474 CA PHE A 32 15.159 -0.594 -5.043 1.00 0.00 C ATOM 475 C PHE A 32 16.379 0.311 -4.921 1.00 0.00 C ATOM 476 O PHE A 32 17.397 0.094 -5.579 1.00 0.00 O ATOM 477 CB PHE A 32 14.202 -0.046 -6.103 1.00 0.00 C ATOM 478 CG PHE A 32 14.900 0.478 -7.324 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.915 -0.251 -7.922 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.542 1.698 -7.874 1.00 0.00 C ATOM 481 CE1 PHE A 32 16.560 0.227 -9.046 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.184 2.182 -8.998 1.00 0.00 C ATOM 483 CZ PHE A 32 16.194 1.446 -9.585 1.00 0.00 C ATOM 0 H PHE A 32 13.466 -0.599 -3.808 1.00 0.00 H new ATOM 0 HA PHE A 32 15.491 -1.587 -5.347 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.510 -0.835 -6.400 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.605 0.753 -5.664 1.00 0.00 H new ATOM 0 HD1 PHE A 32 16.205 -1.204 -7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.752 2.277 -7.419 1.00 0.00 H new ATOM 0 HE1 PHE A 32 17.349 -0.351 -9.503 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.896 3.135 -9.417 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.697 1.822 -10.464 1.00 0.00 H new ATOM 493 N ASN A 33 16.269 1.325 -4.070 1.00 0.00 N ATOM 494 CA ASN A 33 17.361 2.265 -3.852 1.00 0.00 C ATOM 495 C ASN A 33 18.401 1.673 -2.907 1.00 0.00 C ATOM 496 O ASN A 33 19.573 2.050 -2.940 1.00 0.00 O ATOM 497 CB ASN A 33 16.825 3.578 -3.281 1.00 0.00 C ATOM 498 CG ASN A 33 17.931 4.561 -2.954 1.00 0.00 C ATOM 499 OD1 ASN A 33 18.123 5.553 -3.656 1.00 0.00 O ATOM 500 ND2 ASN A 33 18.668 4.287 -1.884 1.00 0.00 N ATOM 0 H ASN A 33 15.432 1.517 -3.519 1.00 0.00 H new ATOM 0 HA ASN A 33 17.837 2.464 -4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 33 16.141 4.031 -3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 33 16.249 3.370 -2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 33 19.429 4.911 -1.615 1.00 0.00 H new ATOM 0 HD22 ASN A 33 18.473 3.453 -1.331 1.00 0.00 H new ATOM 507 N PHE A 34 17.963 0.742 -2.066 1.00 0.00 N ATOM 508 CA PHE A 34 18.851 0.092 -1.111 1.00 0.00 C ATOM 509 C PHE A 34 19.909 -0.737 -1.832 1.00 0.00 C ATOM 510 O PHE A 34 21.031 -0.888 -1.350 1.00 0.00 O ATOM 511 CB PHE A 34 18.046 -0.804 -0.167 1.00 0.00 C ATOM 512 CG PHE A 34 18.227 -0.470 1.286 1.00 0.00 C ATOM 513 CD1 PHE A 34 18.082 0.833 1.734 1.00 0.00 C ATOM 514 CD2 PHE A 34 18.538 -1.460 2.204 1.00 0.00 C ATOM 515 CE1 PHE A 34 18.244 1.142 3.072 1.00 0.00 C ATOM 516 CE2 PHE A 34 18.702 -1.157 3.543 1.00 0.00 C ATOM 517 CZ PHE A 34 18.555 0.146 3.977 1.00 0.00 C ATOM 0 H PHE A 34 16.996 0.421 -2.027 1.00 0.00 H new ATOM 0 HA PHE A 34 19.352 0.867 -0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.989 -0.725 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.336 -1.842 -0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.840 1.616 1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 34 18.654 -2.480 1.870 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.127 2.161 3.409 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.945 -1.938 4.248 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.683 0.386 5.022 1.00 0.00 H new ATOM 527 N LEU A 35 19.539 -1.277 -2.990 1.00 0.00 N ATOM 528 CA LEU A 35 20.451 -2.097 -3.778 1.00 0.00 C ATOM 529 C LEU A 35 21.281 -1.240 -4.731 1.00 0.00 C ATOM 530 O LEU A 35 21.939 -1.761 -5.633 1.00 0.00 O ATOM 531 CB LEU A 35 19.670 -3.149 -4.569 1.00 0.00 C ATOM 532 CG LEU A 35 18.494 -3.779 -3.821 1.00 0.00 C ATOM 533 CD1 LEU A 35 17.428 -4.247 -4.800 1.00 0.00 C ATOM 534 CD2 LEU A 35 18.971 -4.935 -2.956 1.00 0.00 C ATOM 0 H LEU A 35 18.613 -1.161 -3.403 1.00 0.00 H new ATOM 0 HA LEU A 35 21.131 -2.598 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 35 19.295 -2.690 -5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 35 20.357 -3.941 -4.868 1.00 0.00 H new ATOM 0 HG LEU A 35 18.054 -3.023 -3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.599 -4.692 -4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 35 17.065 -3.396 -5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 35 17.855 -4.988 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 35 18.121 -5.371 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 35 19.437 -5.693 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 35 19.698 -4.570 -2.230 1.00 0.00 H new ATOM 546 N LYS A 36 21.253 0.073 -4.525 1.00 0.00 N ATOM 547 CA LYS A 36 22.010 0.992 -5.367 1.00 0.00 C ATOM 548 C LYS A 36 23.413 1.198 -4.815 1.00 0.00 C ATOM 549 O LYS A 36 24.406 0.927 -5.491 1.00 0.00 O ATOM 550 CB LYS A 36 21.288 2.337 -5.478 1.00 0.00 C ATOM 551 CG LYS A 36 20.910 2.710 -6.902 1.00 0.00 C ATOM 552 CD LYS A 36 19.949 1.698 -7.503 1.00 0.00 C ATOM 553 CE LYS A 36 19.445 2.148 -8.864 1.00 0.00 C ATOM 554 NZ LYS A 36 20.544 2.680 -9.716 1.00 0.00 N ATOM 0 H LYS A 36 20.716 0.523 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 36 22.089 0.552 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 36 20.385 2.307 -4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.926 3.118 -5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 36 20.452 3.699 -6.911 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.809 2.769 -7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.448 0.734 -7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 36 19.104 1.554 -6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 36 18.968 1.309 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.683 2.916 -8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.216 2.753 -10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 20.824 3.621 -9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.361 2.038 -9.670 1.00 0.00 H new ATOM 568 N PRO A 37 23.510 1.686 -3.572 1.00 0.00 N ATOM 569 CA PRO A 37 24.785 1.938 -2.914 1.00 0.00 C ATOM 570 C PRO A 37 25.286 0.725 -2.137 1.00 0.00 C ATOM 571 O PRO A 37 25.968 0.864 -1.122 1.00 0.00 O ATOM 572 CB PRO A 37 24.425 3.071 -1.965 1.00 0.00 C ATOM 573 CG PRO A 37 23.025 2.766 -1.544 1.00 0.00 C ATOM 574 CD PRO A 37 22.375 2.042 -2.701 1.00 0.00 C ATOM 0 HA PRO A 37 25.589 2.167 -3.613 1.00 0.00 H new ATOM 0 HB2 PRO A 37 25.100 3.104 -1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 37 24.490 4.040 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 37 23.016 2.148 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 37 22.484 3.682 -1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 37 21.834 1.157 -2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 37 21.657 2.678 -3.219 1.00 0.00 H new ATOM 582 N LYS A 38 24.941 -0.464 -2.620 1.00 0.00 N ATOM 583 CA LYS A 38 25.352 -1.701 -1.970 1.00 0.00 C ATOM 584 C LYS A 38 24.701 -1.840 -0.598 1.00 0.00 C ATOM 585 O LYS A 38 23.783 -2.640 -0.414 1.00 0.00 O ATOM 586 CB LYS A 38 26.875 -1.749 -1.834 1.00 0.00 C ATOM 587 CG LYS A 38 27.507 -2.950 -2.518 1.00 0.00 C ATOM 588 CD LYS A 38 26.760 -4.234 -2.195 1.00 0.00 C ATOM 589 CE LYS A 38 27.710 -5.328 -1.734 1.00 0.00 C ATOM 590 NZ LYS A 38 27.460 -6.616 -2.439 1.00 0.00 N ATOM 0 H LYS A 38 24.377 -0.596 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 38 25.024 -2.534 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.298 -0.837 -2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.137 -1.764 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.514 -2.794 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.546 -3.044 -2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.021 -4.041 -1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.215 -4.571 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.739 -5.013 -1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 38 27.600 -5.475 -0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.128 -7.335 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.487 -6.931 -2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.590 -6.483 -3.462 1.00 0.00 H new ATOM 604 N LYS A 39 25.181 -1.058 0.360 1.00 0.00 N ATOM 605 CA LYS A 39 24.646 -1.093 1.716 1.00 0.00 C ATOM 606 C LYS A 39 23.629 0.024 1.931 1.00 0.00 C ATOM 607 O LYS A 39 22.423 -0.223 1.974 1.00 0.00 O ATOM 608 CB LYS A 39 25.780 -0.977 2.737 1.00 0.00 C ATOM 609 CG LYS A 39 27.132 -1.410 2.194 1.00 0.00 C ATOM 610 CD LYS A 39 27.081 -2.821 1.627 1.00 0.00 C ATOM 611 CE LYS A 39 26.805 -3.848 2.714 1.00 0.00 C ATOM 612 NZ LYS A 39 27.410 -5.171 2.397 1.00 0.00 N ATOM 0 H LYS A 39 25.940 -0.391 0.224 1.00 0.00 H new ATOM 0 HA LYS A 39 24.139 -2.048 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 39 25.848 0.056 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 39 25.536 -1.584 3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 39 27.452 -0.716 1.417 1.00 0.00 H new ATOM 0 HG3 LYS A 39 27.876 -1.363 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 39 26.305 -2.880 0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 39 28.027 -3.052 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 39 27.200 -3.487 3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 39 25.728 -3.962 2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 27.198 -5.842 3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 27.014 -5.529 1.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 28.440 -5.068 2.302 1.00 0.00 H new ATOM 626 N ARG A 40 24.120 1.252 2.060 1.00 0.00 N ATOM 627 CA ARG A 40 23.249 2.404 2.264 1.00 0.00 C ATOM 628 C ARG A 40 24.066 3.685 2.403 1.00 0.00 C ATOM 629 O ARG A 40 23.716 4.581 3.171 1.00 0.00 O ATOM 630 CB ARG A 40 22.363 2.196 3.496 1.00 0.00 C ATOM 631 CG ARG A 40 23.033 2.547 4.816 1.00 0.00 C ATOM 632 CD ARG A 40 24.444 1.986 4.904 1.00 0.00 C ATOM 633 NE ARG A 40 25.057 2.260 6.203 1.00 0.00 N ATOM 634 CZ ARG A 40 25.977 1.483 6.766 1.00 0.00 C ATOM 635 NH1 ARG A 40 26.400 0.391 6.143 1.00 0.00 N ATOM 636 NH2 ARG A 40 26.478 1.798 7.953 1.00 0.00 N ATOM 0 H ARG A 40 25.115 1.475 2.027 1.00 0.00 H new ATOM 0 HA ARG A 40 22.607 2.504 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 40 21.462 2.800 3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 40 22.046 1.154 3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 40 23.066 3.631 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 40 22.436 2.158 5.641 1.00 0.00 H new ATOM 0 HD2 ARG A 40 24.419 0.910 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 40 25.057 2.419 4.114 1.00 0.00 H new ATOM 0 HE ARG A 40 24.761 3.096 6.707 1.00 0.00 H new ATOM 0 HH11 ARG A 40 26.019 0.145 5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 40 27.106 -0.203 6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 40 26.157 2.638 8.435 1.00 0.00 H new ATOM 0 HH22 ARG A 40 27.184 1.201 8.383 1.00 0.00 H new ATOM 650 N LYS A 41 25.155 3.765 1.646 1.00 0.00 N ATOM 651 CA LYS A 41 26.024 4.935 1.674 1.00 0.00 C ATOM 652 C LYS A 41 26.899 4.934 2.922 1.00 0.00 C ATOM 653 O LYS A 41 27.117 5.977 3.539 1.00 0.00 O ATOM 654 CB LYS A 41 25.191 6.216 1.621 1.00 0.00 C ATOM 655 CG LYS A 41 24.067 6.168 0.599 1.00 0.00 C ATOM 656 CD LYS A 41 24.582 5.780 -0.778 1.00 0.00 C ATOM 657 CE LYS A 41 25.080 6.991 -1.548 1.00 0.00 C ATOM 658 NZ LYS A 41 25.349 6.668 -2.977 1.00 0.00 N ATOM 0 H LYS A 41 25.457 3.032 1.004 1.00 0.00 H new ATOM 0 HA LYS A 41 26.673 4.895 0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 41 24.767 6.405 2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 41 25.846 7.056 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.311 5.452 0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.581 7.142 0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 41 25.390 5.056 -0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 41 23.786 5.292 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.339 7.788 -1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.991 7.367 -1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.687 7.520 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 26.074 5.925 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.474 6.333 -3.428 1.00 0.00 H new ATOM 672 N ALA A 42 27.398 3.758 3.288 1.00 0.00 N ATOM 673 CA ALA A 42 28.251 3.624 4.463 1.00 0.00 C ATOM 674 C ALA A 42 29.271 4.755 4.531 1.00 0.00 C ATOM 675 O ALA A 42 29.158 5.597 5.448 1.00 0.00 O ATOM 676 CB ALA A 42 28.954 2.275 4.452 1.00 0.00 C ATOM 677 OXT ALA A 42 30.174 4.791 3.669 1.00 0.00 O ATOM 0 H ALA A 42 27.227 2.885 2.789 1.00 0.00 H new ATOM 0 HA ALA A 42 27.621 3.685 5.350 1.00 0.00 H new ATOM 0 HB1 ALA A 42 29.588 2.188 5.335 1.00 0.00 H new ATOM 0 HB2 ALA A 42 28.211 1.477 4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 42 29.568 2.192 3.555 1.00 0.00 H new TER 683 ALA A 42