USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=8 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+ 177:sc= 0 (180deg=-0.0114) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= -0.0951 (180deg=-0.466) USER MOD Single : A 10 THR OG1 : rot 74:sc= 0.174 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= -11.2! C(o=-11!,f=-12!) USER MOD Single : A 26 SER OG : rot 70:sc= 1.16 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00506 USER MOD Single : A 29 ASN : amide:sc= -4.39! C(o=-4.4!,f=-4.1!) USER MOD Single : A 33 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.61) USER MOD Single : A 36 LYS NZ :NH3+ -158:sc= -0.0264 (180deg=-0.193) USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= -0.217 (180deg=-1.08) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 129:sc= 1.26 (180deg=0.324) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 31.799 5.028 4.961 1.00 0.00 N ATOM 2 CA ALA A 1 30.928 3.888 4.574 1.00 0.00 C ATOM 3 C ALA A 1 30.847 2.855 5.692 1.00 0.00 C ATOM 4 O ALA A 1 31.810 2.136 5.958 1.00 0.00 O ATOM 5 CB ALA A 1 31.444 3.242 3.298 1.00 0.00 C ATOM 0 H1 ALA A 1 31.837 5.716 4.182 1.00 0.00 H new ATOM 0 H2 ALA A 1 31.413 5.487 5.810 1.00 0.00 H new ATOM 0 H3 ALA A 1 32.758 4.680 5.162 1.00 0.00 H new ATOM 0 HA ALA A 1 29.924 4.274 4.396 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.797 2.408 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 1 31.447 3.977 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 1 32.458 2.877 3.460 1.00 0.00 H new ATOM 13 N LYS A 2 29.691 2.783 6.344 1.00 0.00 N ATOM 14 CA LYS A 2 29.482 1.838 7.429 1.00 0.00 C ATOM 15 C LYS A 2 28.265 0.962 7.155 1.00 0.00 C ATOM 16 O LYS A 2 27.204 1.151 7.751 1.00 0.00 O ATOM 17 CB LYS A 2 29.303 2.581 8.755 1.00 0.00 C ATOM 18 CG LYS A 2 29.860 1.828 9.952 1.00 0.00 C ATOM 19 CD LYS A 2 29.802 0.327 9.733 1.00 0.00 C ATOM 20 CE LYS A 2 30.131 -0.441 11.003 1.00 0.00 C ATOM 21 NZ LYS A 2 29.764 -1.880 10.893 1.00 0.00 N ATOM 0 H LYS A 2 28.884 3.371 6.137 1.00 0.00 H new ATOM 0 HA LYS A 2 30.362 1.198 7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.793 3.552 8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 2 28.242 2.770 8.916 1.00 0.00 H new ATOM 0 HG2 LYS A 2 30.892 2.133 10.128 1.00 0.00 H new ATOM 0 HG3 LYS A 2 29.293 2.090 10.845 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.807 0.048 9.387 1.00 0.00 H new ATOM 0 HD3 LYS A 2 30.503 0.047 8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 2 31.197 -0.353 11.214 1.00 0.00 H new ATOM 0 HE3 LYS A 2 29.601 0.005 11.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.051 -2.379 11.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.735 -1.967 10.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.249 -2.301 10.075 1.00 0.00 H new ATOM 35 N ILE A 3 28.423 0.005 6.247 1.00 0.00 N ATOM 36 CA ILE A 3 27.336 -0.895 5.891 1.00 0.00 C ATOM 37 C ILE A 3 26.152 -0.113 5.336 1.00 0.00 C ATOM 38 O ILE A 3 25.021 -0.258 5.801 1.00 0.00 O ATOM 39 CB ILE A 3 26.877 -1.724 7.103 1.00 0.00 C ATOM 40 CG1 ILE A 3 28.028 -2.586 7.625 1.00 0.00 C ATOM 41 CG2 ILE A 3 25.683 -2.590 6.732 1.00 0.00 C ATOM 42 CD1 ILE A 3 27.622 -3.533 8.733 1.00 0.00 C ATOM 0 H ILE A 3 29.294 -0.166 5.745 1.00 0.00 H new ATOM 0 HA ILE A 3 27.712 -1.574 5.126 1.00 0.00 H new ATOM 0 HB ILE A 3 26.572 -1.042 7.896 1.00 0.00 H new ATOM 0 HG12 ILE A 3 28.442 -3.164 6.798 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.823 -1.935 7.988 1.00 0.00 H new ATOM 0 HG21 ILE A 3 25.371 -3.170 7.600 1.00 0.00 H new ATOM 0 HG22 ILE A 3 24.860 -1.954 6.405 1.00 0.00 H new ATOM 0 HG23 ILE A 3 25.961 -3.267 5.924 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.489 -4.111 9.053 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.236 -2.961 9.577 1.00 0.00 H new ATOM 0 HD13 ILE A 3 26.849 -4.209 8.368 1.00 0.00 H new ATOM 54 N PRO A 4 26.410 0.739 4.333 1.00 0.00 N ATOM 55 CA PRO A 4 25.378 1.569 3.700 1.00 0.00 C ATOM 56 C PRO A 4 24.412 0.757 2.845 1.00 0.00 C ATOM 57 O PRO A 4 23.356 1.252 2.447 1.00 0.00 O ATOM 58 CB PRO A 4 26.187 2.527 2.825 1.00 0.00 C ATOM 59 CG PRO A 4 27.443 1.787 2.522 1.00 0.00 C ATOM 60 CD PRO A 4 27.740 0.964 3.743 1.00 0.00 C ATOM 0 HA PRO A 4 24.748 2.065 4.439 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.647 2.783 1.913 1.00 0.00 H new ATOM 0 HB3 PRO A 4 26.393 3.462 3.346 1.00 0.00 H new ATOM 0 HG2 PRO A 4 27.321 1.153 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 4 28.260 2.476 2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.230 0.025 3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.401 1.490 4.431 1.00 0.00 H new ATOM 68 N ILE A 5 24.775 -0.489 2.561 1.00 0.00 N ATOM 69 CA ILE A 5 23.930 -1.357 1.749 1.00 0.00 C ATOM 70 C ILE A 5 22.483 -1.287 2.214 1.00 0.00 C ATOM 71 O ILE A 5 21.567 -1.117 1.408 1.00 0.00 O ATOM 72 CB ILE A 5 24.402 -2.822 1.796 1.00 0.00 C ATOM 73 CG1 ILE A 5 25.916 -2.905 1.606 1.00 0.00 C ATOM 74 CG2 ILE A 5 23.686 -3.641 0.732 1.00 0.00 C ATOM 75 CD1 ILE A 5 26.620 -3.656 2.714 1.00 0.00 C ATOM 0 H ILE A 5 25.644 -0.919 2.879 1.00 0.00 H new ATOM 0 HA ILE A 5 24.005 -1.000 0.722 1.00 0.00 H new ATOM 0 HB ILE A 5 24.157 -3.233 2.775 1.00 0.00 H new ATOM 0 HG12 ILE A 5 26.129 -3.392 0.655 1.00 0.00 H new ATOM 0 HG13 ILE A 5 26.323 -1.896 1.546 1.00 0.00 H new ATOM 0 HG21 ILE A 5 24.029 -4.675 0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 5 22.611 -3.608 0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 5 23.904 -3.228 -0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 5 27.692 -3.677 2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 5 26.437 -3.157 3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 5 26.240 -4.676 2.761 1.00 0.00 H new ATOM 87 N LYS A 6 22.285 -1.415 3.520 1.00 0.00 N ATOM 88 CA LYS A 6 20.948 -1.361 4.097 1.00 0.00 C ATOM 89 C LYS A 6 20.271 -0.037 3.757 1.00 0.00 C ATOM 90 O LYS A 6 19.046 0.076 3.801 1.00 0.00 O ATOM 91 CB LYS A 6 21.013 -1.540 5.615 1.00 0.00 C ATOM 92 CG LYS A 6 22.115 -2.484 6.071 1.00 0.00 C ATOM 93 CD LYS A 6 21.660 -3.344 7.239 1.00 0.00 C ATOM 94 CE LYS A 6 22.506 -4.601 7.367 1.00 0.00 C ATOM 95 NZ LYS A 6 21.667 -5.819 7.540 1.00 0.00 N ATOM 0 H LYS A 6 23.033 -1.557 4.199 1.00 0.00 H new ATOM 0 HA LYS A 6 20.360 -2.174 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.165 -0.566 6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 6 20.054 -1.917 5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.415 -3.124 5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 6 22.993 -1.907 6.362 1.00 0.00 H new ATOM 0 HD2 LYS A 6 21.721 -2.768 8.162 1.00 0.00 H new ATOM 0 HD3 LYS A 6 20.614 -3.620 7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 6 23.128 -4.712 6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 6 23.180 -4.500 8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.281 -6.654 7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.092 -5.725 8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.042 -5.930 6.716 1.00 0.00 H new ATOM 109 N ALA A 7 21.080 0.961 3.413 1.00 0.00 N ATOM 110 CA ALA A 7 20.562 2.278 3.060 1.00 0.00 C ATOM 111 C ALA A 7 19.899 2.251 1.690 1.00 0.00 C ATOM 112 O ALA A 7 18.766 2.704 1.526 1.00 0.00 O ATOM 113 CB ALA A 7 21.678 3.311 3.089 1.00 0.00 C ATOM 0 H ALA A 7 22.096 0.882 3.371 1.00 0.00 H new ATOM 0 HA ALA A 7 19.809 2.557 3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.276 4.289 2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.107 3.355 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 7 22.452 3.031 2.374 1.00 0.00 H new ATOM 119 N ILE A 8 20.613 1.713 0.709 1.00 0.00 N ATOM 120 CA ILE A 8 20.097 1.620 -0.651 1.00 0.00 C ATOM 121 C ILE A 8 18.833 0.769 -0.696 1.00 0.00 C ATOM 122 O ILE A 8 17.961 0.978 -1.539 1.00 0.00 O ATOM 123 CB ILE A 8 21.143 1.020 -1.611 1.00 0.00 C ATOM 124 CG1 ILE A 8 20.651 1.110 -3.056 1.00 0.00 C ATOM 125 CG2 ILE A 8 21.441 -0.425 -1.239 1.00 0.00 C ATOM 126 CD1 ILE A 8 21.693 0.699 -4.073 1.00 0.00 C ATOM 0 H ILE A 8 21.552 1.334 0.830 1.00 0.00 H new ATOM 0 HA ILE A 8 19.863 2.635 -0.973 1.00 0.00 H new ATOM 0 HB ILE A 8 22.065 1.595 -1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.771 0.477 -3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.337 2.133 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 8 22.181 -0.833 -1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 8 21.830 -0.466 -0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.525 -1.013 -1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 8 21.277 0.787 -5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 8 22.564 1.348 -3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 8 21.990 -0.334 -3.893 1.00 0.00 H new ATOM 138 N LYS A 9 18.740 -0.189 0.221 1.00 0.00 N ATOM 139 CA LYS A 9 17.581 -1.070 0.291 1.00 0.00 C ATOM 140 C LYS A 9 16.355 -0.303 0.770 1.00 0.00 C ATOM 141 O LYS A 9 15.249 -0.496 0.264 1.00 0.00 O ATOM 142 CB LYS A 9 17.863 -2.246 1.226 1.00 0.00 C ATOM 143 CG LYS A 9 19.274 -2.798 1.102 1.00 0.00 C ATOM 144 CD LYS A 9 19.295 -4.311 1.244 1.00 0.00 C ATOM 145 CE LYS A 9 18.417 -4.980 0.200 1.00 0.00 C ATOM 146 NZ LYS A 9 17.213 -5.610 0.808 1.00 0.00 N ATOM 0 H LYS A 9 19.454 -0.374 0.926 1.00 0.00 H new ATOM 0 HA LYS A 9 17.382 -1.456 -0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 9 17.695 -1.929 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.150 -3.044 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 9 19.692 -2.516 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 9 19.909 -2.351 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 9 20.319 -4.673 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.953 -4.589 2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 9 18.106 -4.242 -0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.995 -5.738 -0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.426 -5.582 0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.424 -6.599 1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.946 -5.090 1.668 1.00 0.00 H new ATOM 160 N THR A 10 16.561 0.574 1.746 1.00 0.00 N ATOM 161 CA THR A 10 15.474 1.377 2.289 1.00 0.00 C ATOM 162 C THR A 10 14.843 2.227 1.194 1.00 0.00 C ATOM 163 O THR A 10 13.623 2.378 1.136 1.00 0.00 O ATOM 164 CB THR A 10 15.985 2.273 3.419 1.00 0.00 C ATOM 165 OG1 THR A 10 16.343 1.500 4.552 1.00 0.00 O ATOM 166 CG2 THR A 10 14.971 3.304 3.865 1.00 0.00 C ATOM 0 H THR A 10 17.470 0.746 2.176 1.00 0.00 H new ATOM 0 HA THR A 10 14.717 0.704 2.691 1.00 0.00 H new ATOM 0 HB THR A 10 16.852 2.792 3.009 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.184 1.029 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.394 3.907 4.668 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.713 3.948 3.024 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.074 2.800 4.224 1.00 0.00 H new ATOM 174 N VAL A 11 15.683 2.771 0.321 1.00 0.00 N ATOM 175 CA VAL A 11 15.207 3.594 -0.782 1.00 0.00 C ATOM 176 C VAL A 11 14.421 2.749 -1.771 1.00 0.00 C ATOM 177 O VAL A 11 13.269 3.049 -2.085 1.00 0.00 O ATOM 178 CB VAL A 11 16.371 4.281 -1.517 1.00 0.00 C ATOM 179 CG1 VAL A 11 15.880 4.947 -2.794 1.00 0.00 C ATOM 180 CG2 VAL A 11 17.049 5.290 -0.607 1.00 0.00 C ATOM 0 H VAL A 11 16.696 2.657 0.356 1.00 0.00 H new ATOM 0 HA VAL A 11 14.561 4.363 -0.359 1.00 0.00 H new ATOM 0 HB VAL A 11 17.103 3.522 -1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 11 16.718 5.427 -3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.442 4.196 -3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.127 5.696 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 11 17.870 5.768 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 11 16.327 6.047 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.437 4.781 0.275 1.00 0.00 H new ATOM 190 N GLY A 12 15.048 1.681 -2.244 1.00 0.00 N ATOM 191 CA GLY A 12 14.390 0.792 -3.178 1.00 0.00 C ATOM 192 C GLY A 12 13.135 0.190 -2.583 1.00 0.00 C ATOM 193 O GLY A 12 12.223 -0.211 -3.306 1.00 0.00 O ATOM 0 H GLY A 12 16.001 1.415 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.137 1.340 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.075 -0.005 -3.467 1.00 0.00 H new ATOM 197 N LYS A 13 13.087 0.136 -1.254 1.00 0.00 N ATOM 198 CA LYS A 13 11.934 -0.411 -0.553 1.00 0.00 C ATOM 199 C LYS A 13 10.853 0.650 -0.394 1.00 0.00 C ATOM 200 O LYS A 13 9.666 0.335 -0.312 1.00 0.00 O ATOM 201 CB LYS A 13 12.349 -0.947 0.818 1.00 0.00 C ATOM 202 CG LYS A 13 12.933 -2.349 0.767 1.00 0.00 C ATOM 203 CD LYS A 13 11.900 -3.366 0.309 1.00 0.00 C ATOM 204 CE LYS A 13 12.099 -4.710 0.993 1.00 0.00 C ATOM 205 NZ LYS A 13 11.497 -5.827 0.213 1.00 0.00 N ATOM 0 H LYS A 13 13.835 0.465 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 13 11.531 -1.233 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.083 -0.271 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.481 -0.947 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.786 -2.365 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.305 -2.626 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.899 -2.992 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.967 -3.493 -0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.165 -4.894 1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.653 -4.680 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.655 -6.725 0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.475 -5.665 0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.940 -5.872 -0.727 1.00 0.00 H new ATOM 219 N ALA A 14 11.271 1.913 -0.360 1.00 0.00 N ATOM 220 CA ALA A 14 10.334 3.020 -0.221 1.00 0.00 C ATOM 221 C ALA A 14 9.525 3.200 -1.497 1.00 0.00 C ATOM 222 O ALA A 14 8.294 3.203 -1.472 1.00 0.00 O ATOM 223 CB ALA A 14 11.072 4.303 0.127 1.00 0.00 C ATOM 0 H ALA A 14 12.250 2.193 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 14 9.646 2.787 0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.356 5.119 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.606 4.172 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.784 4.539 -0.664 1.00 0.00 H new ATOM 229 N VAL A 15 10.228 3.337 -2.614 1.00 0.00 N ATOM 230 CA VAL A 15 9.582 3.503 -3.908 1.00 0.00 C ATOM 231 C VAL A 15 8.842 2.232 -4.300 1.00 0.00 C ATOM 232 O VAL A 15 7.797 2.283 -4.950 1.00 0.00 O ATOM 233 CB VAL A 15 10.602 3.853 -5.008 1.00 0.00 C ATOM 234 CG1 VAL A 15 9.899 4.451 -6.217 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.659 4.806 -4.470 1.00 0.00 C ATOM 0 H VAL A 15 11.247 3.336 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 15 8.875 4.327 -3.814 1.00 0.00 H new ATOM 0 HB VAL A 15 11.099 2.936 -5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.635 4.692 -6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.183 3.731 -6.615 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.374 5.359 -5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.371 5.043 -5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.181 5.723 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.183 4.336 -3.638 1.00 0.00 H new ATOM 245 N GLY A 16 9.388 1.093 -3.889 1.00 0.00 N ATOM 246 CA GLY A 16 8.764 -0.179 -4.194 1.00 0.00 C ATOM 247 C GLY A 16 7.523 -0.420 -3.358 1.00 0.00 C ATOM 248 O GLY A 16 6.601 -1.111 -3.789 1.00 0.00 O ATOM 0 H GLY A 16 10.252 1.029 -3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.500 -0.209 -5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.479 -0.984 -4.021 1.00 0.00 H new ATOM 252 N LYS A 17 7.498 0.160 -2.161 1.00 0.00 N ATOM 253 CA LYS A 17 6.356 0.012 -1.266 1.00 0.00 C ATOM 254 C LYS A 17 5.256 1.000 -1.639 1.00 0.00 C ATOM 255 O LYS A 17 4.069 0.690 -1.546 1.00 0.00 O ATOM 256 CB LYS A 17 6.781 0.231 0.188 1.00 0.00 C ATOM 257 CG LYS A 17 7.420 -0.990 0.831 1.00 0.00 C ATOM 258 CD LYS A 17 7.964 -0.671 2.215 1.00 0.00 C ATOM 259 CE LYS A 17 7.052 -1.203 3.309 1.00 0.00 C ATOM 260 NZ LYS A 17 7.171 -0.417 4.569 1.00 0.00 N ATOM 0 H LYS A 17 8.254 0.735 -1.790 1.00 0.00 H new ATOM 0 HA LYS A 17 5.970 -1.002 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.485 1.062 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.908 0.523 0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.684 -1.791 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.228 -1.356 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.958 -1.105 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.074 0.408 2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.019 -1.178 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.296 -2.246 3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.532 -0.814 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.151 -0.461 4.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.913 0.574 4.386 1.00 0.00 H new ATOM 274 N GLY A 18 5.664 2.191 -2.065 1.00 0.00 N ATOM 275 CA GLY A 18 4.707 3.210 -2.449 1.00 0.00 C ATOM 276 C GLY A 18 3.870 2.798 -3.643 1.00 0.00 C ATOM 277 O GLY A 18 2.664 3.041 -3.678 1.00 0.00 O ATOM 0 H GLY A 18 6.642 2.468 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.051 3.424 -1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.238 4.133 -2.682 1.00 0.00 H new ATOM 281 N LEU A 19 4.509 2.168 -4.625 1.00 0.00 N ATOM 282 CA LEU A 19 3.811 1.718 -5.822 1.00 0.00 C ATOM 283 C LEU A 19 2.943 0.506 -5.507 1.00 0.00 C ATOM 284 O LEU A 19 1.774 0.436 -5.900 1.00 0.00 O ATOM 285 CB LEU A 19 4.815 1.386 -6.932 1.00 0.00 C ATOM 286 CG LEU A 19 5.268 -0.075 -6.999 1.00 0.00 C ATOM 287 CD1 LEU A 19 4.257 -0.916 -7.764 1.00 0.00 C ATOM 288 CD2 LEU A 19 6.642 -0.171 -7.648 1.00 0.00 C ATOM 0 H LEU A 19 5.507 1.959 -4.614 1.00 0.00 H new ATOM 0 HA LEU A 19 3.165 2.523 -6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.371 1.654 -7.891 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.695 2.015 -6.801 1.00 0.00 H new ATOM 0 HG LEU A 19 5.335 -0.463 -5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.598 -1.951 -7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.291 -0.869 -7.262 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.157 -0.531 -8.779 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.953 -1.215 -7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.596 0.234 -8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.362 0.399 -7.061 1.00 0.00 H new ATOM 300 N ARG A 20 3.510 -0.441 -4.774 1.00 0.00 N ATOM 301 CA ARG A 20 2.775 -1.632 -4.399 1.00 0.00 C ATOM 302 C ARG A 20 1.574 -1.239 -3.560 1.00 0.00 C ATOM 303 O ARG A 20 0.446 -1.642 -3.843 1.00 0.00 O ATOM 304 CB ARG A 20 3.686 -2.614 -3.646 1.00 0.00 C ATOM 305 CG ARG A 20 2.951 -3.770 -2.970 1.00 0.00 C ATOM 306 CD ARG A 20 2.081 -3.314 -1.803 1.00 0.00 C ATOM 307 NE ARG A 20 2.703 -2.243 -1.027 1.00 0.00 N ATOM 308 CZ ARG A 20 2.460 -2.029 0.262 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.614 -2.809 0.919 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.065 -1.033 0.894 1.00 0.00 N ATOM 0 H ARG A 20 4.470 -0.406 -4.431 1.00 0.00 H new ATOM 0 HA ARG A 20 2.422 -2.138 -5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.415 -3.023 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.245 -2.064 -2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.327 -4.278 -3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.679 -4.498 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.119 -2.971 -2.183 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.881 -4.163 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 20 3.361 -1.625 -1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.147 -3.576 0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.430 -2.642 1.908 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.717 -0.431 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.879 -0.869 1.883 1.00 0.00 H new ATOM 324 N ALA A 21 1.815 -0.439 -2.532 1.00 0.00 N ATOM 325 CA ALA A 21 0.739 0.012 -1.665 1.00 0.00 C ATOM 326 C ALA A 21 -0.343 0.675 -2.493 1.00 0.00 C ATOM 327 O ALA A 21 -1.534 0.527 -2.219 1.00 0.00 O ATOM 328 CB ALA A 21 1.266 0.966 -0.604 1.00 0.00 C ATOM 0 H ALA A 21 2.740 -0.091 -2.280 1.00 0.00 H new ATOM 0 HA ALA A 21 0.312 -0.852 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.444 1.291 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.016 0.458 0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.716 1.834 -1.086 1.00 0.00 H new ATOM 334 N ILE A 22 0.083 1.384 -3.529 1.00 0.00 N ATOM 335 CA ILE A 22 -0.846 2.046 -4.423 1.00 0.00 C ATOM 336 C ILE A 22 -1.565 1.005 -5.274 1.00 0.00 C ATOM 337 O ILE A 22 -2.547 1.313 -5.950 1.00 0.00 O ATOM 338 CB ILE A 22 -0.125 3.069 -5.331 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.127 4.370 -4.566 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.935 3.347 -6.590 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.146 5.272 -5.228 1.00 0.00 C ATOM 0 H ILE A 22 1.066 1.513 -3.768 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.572 2.591 -3.820 1.00 0.00 H new ATOM 0 HB ILE A 22 0.833 2.643 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.814 4.911 -4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.466 4.130 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.406 4.070 -7.211 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.071 2.420 -7.147 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.909 3.751 -6.314 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.274 6.175 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.099 4.749 -5.305 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.799 5.542 -6.225 1.00 0.00 H new ATOM 353 N ASN A 23 -1.071 -0.235 -5.233 1.00 0.00 N ATOM 354 CA ASN A 23 -1.677 -1.316 -5.998 1.00 0.00 C ATOM 355 C ASN A 23 -2.906 -1.857 -5.288 1.00 0.00 C ATOM 356 O ASN A 23 -4.017 -1.794 -5.816 1.00 0.00 O ATOM 357 CB ASN A 23 -0.652 -2.422 -6.256 1.00 0.00 C ATOM 358 CG ASN A 23 -0.772 -3.622 -5.333 1.00 0.00 C ATOM 359 OD1 ASN A 23 -1.815 -4.273 -5.273 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.300 -3.922 -4.614 1.00 0.00 N ATOM 0 H ASN A 23 -0.259 -0.510 -4.681 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.001 -0.922 -6.961 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.754 -2.761 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.349 -2.002 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.281 -4.720 -3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.144 -3.355 -4.695 1.00 0.00 H new ATOM 367 N ILE A 24 -2.711 -2.364 -4.080 1.00 0.00 N ATOM 368 CA ILE A 24 -3.819 -2.880 -3.305 1.00 0.00 C ATOM 369 C ILE A 24 -4.764 -1.737 -3.004 1.00 0.00 C ATOM 370 O ILE A 24 -5.963 -1.929 -2.799 1.00 0.00 O ATOM 371 CB ILE A 24 -3.355 -3.547 -1.996 1.00 0.00 C ATOM 372 CG1 ILE A 24 -2.915 -2.496 -0.964 1.00 0.00 C ATOM 373 CG2 ILE A 24 -2.239 -4.544 -2.279 1.00 0.00 C ATOM 374 CD1 ILE A 24 -1.415 -2.345 -0.833 1.00 0.00 C ATOM 0 H ILE A 24 -1.802 -2.427 -3.622 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.322 -3.652 -3.888 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.198 -4.090 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.343 -1.532 -1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.328 -2.763 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.920 -5.008 -1.346 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.602 -5.313 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.395 -4.026 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.190 -1.585 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.979 -3.296 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.994 -2.046 -1.793 1.00 0.00 H new ATOM 386 N ALA A 25 -4.200 -0.533 -3.016 1.00 0.00 N ATOM 387 CA ALA A 25 -4.963 0.671 -2.784 1.00 0.00 C ATOM 388 C ALA A 25 -5.670 1.073 -4.068 1.00 0.00 C ATOM 389 O ALA A 25 -6.739 1.683 -4.038 1.00 0.00 O ATOM 390 CB ALA A 25 -4.056 1.791 -2.298 1.00 0.00 C ATOM 0 H ALA A 25 -3.207 -0.374 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.707 0.482 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.648 2.691 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.575 1.492 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.294 1.995 -3.050 1.00 0.00 H new ATOM 396 N SER A 26 -5.066 0.713 -5.201 1.00 0.00 N ATOM 397 CA SER A 26 -5.647 1.023 -6.499 1.00 0.00 C ATOM 398 C SER A 26 -6.844 0.122 -6.767 1.00 0.00 C ATOM 399 O SER A 26 -7.921 0.594 -7.130 1.00 0.00 O ATOM 400 CB SER A 26 -4.604 0.862 -7.606 1.00 0.00 C ATOM 401 OG SER A 26 -3.928 2.084 -7.851 1.00 0.00 O ATOM 0 H SER A 26 -4.180 0.209 -5.242 1.00 0.00 H new ATOM 0 HA SER A 26 -5.983 2.060 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.884 0.095 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.089 0.521 -8.521 1.00 0.00 H new ATOM 0 HG SER A 26 -3.347 2.295 -7.090 1.00 0.00 H new ATOM 407 N THR A 27 -6.652 -1.179 -6.568 1.00 0.00 N ATOM 408 CA THR A 27 -7.724 -2.144 -6.769 1.00 0.00 C ATOM 409 C THR A 27 -8.816 -1.933 -5.730 1.00 0.00 C ATOM 410 O THR A 27 -9.993 -2.192 -5.983 1.00 0.00 O ATOM 411 CB THR A 27 -7.184 -3.572 -6.678 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.931 -3.677 -7.331 1.00 0.00 O ATOM 413 CG2 THR A 27 -8.111 -4.600 -7.288 1.00 0.00 C ATOM 0 H THR A 27 -5.766 -1.587 -6.269 1.00 0.00 H new ATOM 0 HA THR A 27 -8.144 -1.994 -7.764 1.00 0.00 H new ATOM 0 HB THR A 27 -7.090 -3.780 -5.612 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.601 -4.597 -7.260 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.669 -5.592 -7.191 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.070 -4.578 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.263 -4.373 -8.343 1.00 0.00 H new ATOM 421 N ALA A 28 -8.414 -1.450 -4.558 1.00 0.00 N ATOM 422 CA ALA A 28 -9.353 -1.190 -3.479 1.00 0.00 C ATOM 423 C ALA A 28 -10.311 -0.071 -3.864 1.00 0.00 C ATOM 424 O ALA A 28 -11.429 0.007 -3.357 1.00 0.00 O ATOM 425 CB ALA A 28 -8.607 -0.835 -2.200 1.00 0.00 C ATOM 0 H ALA A 28 -7.443 -1.232 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.934 -2.095 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.324 -0.643 -1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.959 -1.664 -1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.003 0.057 -2.367 1.00 0.00 H new ATOM 431 N ASN A 29 -9.864 0.794 -4.771 1.00 0.00 N ATOM 432 CA ASN A 29 -10.686 1.908 -5.230 1.00 0.00 C ATOM 433 C ASN A 29 -12.028 1.409 -5.748 1.00 0.00 C ATOM 434 O ASN A 29 -13.048 1.517 -5.068 1.00 0.00 O ATOM 435 CB ASN A 29 -9.960 2.691 -6.327 1.00 0.00 C ATOM 436 CG ASN A 29 -8.602 3.201 -5.881 1.00 0.00 C ATOM 437 OD1 ASN A 29 -7.694 3.368 -6.694 1.00 0.00 O ATOM 438 ND2 ASN A 29 -8.456 3.451 -4.585 1.00 0.00 N ATOM 0 H ASN A 29 -8.940 0.745 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.865 2.570 -4.383 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.835 2.052 -7.201 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.577 3.535 -6.635 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.564 3.796 -4.229 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.236 3.299 -3.945 1.00 0.00 H new ATOM 445 N ASP A 30 -12.020 0.859 -6.956 1.00 0.00 N ATOM 446 CA ASP A 30 -13.237 0.340 -7.565 1.00 0.00 C ATOM 447 C ASP A 30 -14.058 -0.444 -6.548 1.00 0.00 C ATOM 448 O ASP A 30 -15.287 -0.408 -6.567 1.00 0.00 O ATOM 449 CB ASP A 30 -12.896 -0.550 -8.761 1.00 0.00 C ATOM 450 CG ASP A 30 -14.110 -0.862 -9.613 1.00 0.00 C ATOM 451 OD1 ASP A 30 -15.243 -0.676 -9.122 1.00 0.00 O ATOM 452 OD2 ASP A 30 -13.928 -1.290 -10.772 1.00 0.00 O ATOM 0 H ASP A 30 -11.184 0.761 -7.533 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.831 1.186 -7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.142 -0.057 -9.374 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.457 -1.482 -8.404 1.00 0.00 H new ATOM 457 N VAL A 31 -13.367 -1.149 -5.659 1.00 0.00 N ATOM 458 CA VAL A 31 -14.030 -1.939 -4.630 1.00 0.00 C ATOM 459 C VAL A 31 -14.785 -1.042 -3.658 1.00 0.00 C ATOM 460 O VAL A 31 -15.948 -1.289 -3.340 1.00 0.00 O ATOM 461 CB VAL A 31 -13.020 -2.795 -3.842 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.729 -3.604 -2.768 1.00 0.00 C ATOM 463 CG2 VAL A 31 -12.242 -3.706 -4.781 1.00 0.00 C ATOM 0 H VAL A 31 -12.348 -1.189 -5.631 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.734 -2.598 -5.138 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.311 -2.127 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.999 -4.202 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.234 -2.928 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.463 -4.262 -3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.534 -4.302 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.934 -4.367 -5.302 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.700 -3.101 -5.508 1.00 0.00 H new ATOM 473 N PHE A 32 -14.112 0.003 -3.193 1.00 0.00 N ATOM 474 CA PHE A 32 -14.710 0.949 -2.257 1.00 0.00 C ATOM 475 C PHE A 32 -15.903 1.658 -2.891 1.00 0.00 C ATOM 476 O PHE A 32 -16.854 2.030 -2.204 1.00 0.00 O ATOM 477 CB PHE A 32 -13.669 1.977 -1.806 1.00 0.00 C ATOM 478 CG PHE A 32 -14.255 3.138 -1.052 1.00 0.00 C ATOM 479 CD1 PHE A 32 -14.984 2.933 0.108 1.00 0.00 C ATOM 480 CD2 PHE A 32 -14.073 4.435 -1.504 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.522 4.000 0.803 1.00 0.00 C ATOM 482 CE2 PHE A 32 -14.608 5.506 -0.813 1.00 0.00 C ATOM 483 CZ PHE A 32 -15.333 5.288 0.342 1.00 0.00 C ATOM 0 H PHE A 32 -13.148 0.218 -3.449 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.061 0.393 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.931 1.481 -1.176 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.140 2.353 -2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -15.134 1.928 0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.507 4.611 -2.407 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -16.089 3.827 1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -14.459 6.512 -1.176 1.00 0.00 H new ATOM 0 HZ PHE A 32 -15.751 6.123 0.884 1.00 0.00 H new ATOM 493 N ASN A 33 -15.843 1.839 -4.207 1.00 0.00 N ATOM 494 CA ASN A 33 -16.917 2.501 -4.941 1.00 0.00 C ATOM 495 C ASN A 33 -17.984 1.498 -5.372 1.00 0.00 C ATOM 496 O ASN A 33 -19.040 1.881 -5.875 1.00 0.00 O ATOM 497 CB ASN A 33 -16.356 3.217 -6.171 1.00 0.00 C ATOM 498 CG ASN A 33 -17.401 4.059 -6.878 1.00 0.00 C ATOM 499 OD1 ASN A 33 -18.227 4.710 -6.238 1.00 0.00 O ATOM 500 ND2 ASN A 33 -17.370 4.050 -8.206 1.00 0.00 N ATOM 0 H ASN A 33 -15.061 1.536 -4.788 1.00 0.00 H new ATOM 0 HA ASN A 33 -17.377 3.233 -4.277 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -15.524 3.853 -5.869 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -15.957 2.479 -6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -18.048 4.597 -8.736 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -16.668 3.496 -8.696 1.00 0.00 H new ATOM 507 N PHE A 34 -17.699 0.214 -5.178 1.00 0.00 N ATOM 508 CA PHE A 34 -18.635 -0.841 -5.553 1.00 0.00 C ATOM 509 C PHE A 34 -19.634 -1.117 -4.432 1.00 0.00 C ATOM 510 O PHE A 34 -20.794 -1.440 -4.688 1.00 0.00 O ATOM 511 CB PHE A 34 -17.877 -2.124 -5.901 1.00 0.00 C ATOM 512 CG PHE A 34 -18.090 -2.584 -7.316 1.00 0.00 C ATOM 513 CD1 PHE A 34 -18.157 -1.668 -8.353 1.00 0.00 C ATOM 514 CD2 PHE A 34 -18.220 -3.932 -7.607 1.00 0.00 C ATOM 515 CE1 PHE A 34 -18.352 -2.089 -9.655 1.00 0.00 C ATOM 516 CE2 PHE A 34 -18.415 -4.359 -8.906 1.00 0.00 C ATOM 517 CZ PHE A 34 -18.481 -3.436 -9.932 1.00 0.00 C ATOM 0 H PHE A 34 -16.829 -0.121 -4.764 1.00 0.00 H new ATOM 0 HA PHE A 34 -19.188 -0.501 -6.429 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.812 -1.962 -5.737 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.188 -2.916 -5.220 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -18.056 -0.614 -8.142 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -18.168 -4.658 -6.809 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -18.403 -1.365 -10.455 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -18.516 -5.413 -9.119 1.00 0.00 H new ATOM 0 HZ PHE A 34 -18.633 -3.767 -10.949 1.00 0.00 H new ATOM 527 N LEU A 35 -19.176 -0.991 -3.190 1.00 0.00 N ATOM 528 CA LEU A 35 -20.031 -1.232 -2.032 1.00 0.00 C ATOM 529 C LEU A 35 -19.948 -0.079 -1.036 1.00 0.00 C ATOM 530 O LEU A 35 -19.280 -0.180 -0.008 1.00 0.00 O ATOM 531 CB LEU A 35 -19.633 -2.537 -1.345 1.00 0.00 C ATOM 532 CG LEU A 35 -18.172 -2.611 -0.906 1.00 0.00 C ATOM 533 CD1 LEU A 35 -18.073 -3.022 0.554 1.00 0.00 C ATOM 534 CD2 LEU A 35 -17.403 -3.579 -1.790 1.00 0.00 C ATOM 0 H LEU A 35 -18.219 -0.724 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 35 -21.060 -1.308 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -20.268 -2.679 -0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -19.836 -3.365 -2.024 1.00 0.00 H new ATOM 0 HG LEU A 35 -17.728 -1.621 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -17.025 -3.069 0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -18.591 -2.290 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -18.532 -4.001 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -16.363 -3.621 -1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -17.847 -4.572 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -17.446 -3.239 -2.825 1.00 0.00 H new ATOM 546 N LYS A 36 -20.634 1.014 -1.348 1.00 0.00 N ATOM 547 CA LYS A 36 -20.641 2.188 -0.481 1.00 0.00 C ATOM 548 C LYS A 36 -22.068 2.584 -0.111 1.00 0.00 C ATOM 549 O LYS A 36 -22.449 3.750 -0.219 1.00 0.00 O ATOM 550 CB LYS A 36 -19.936 3.357 -1.169 1.00 0.00 C ATOM 551 CG LYS A 36 -20.314 3.518 -2.631 1.00 0.00 C ATOM 552 CD LYS A 36 -20.846 4.911 -2.918 1.00 0.00 C ATOM 553 CE LYS A 36 -22.329 4.881 -3.251 1.00 0.00 C ATOM 554 NZ LYS A 36 -22.595 4.168 -4.530 1.00 0.00 N ATOM 0 H LYS A 36 -21.193 1.113 -2.195 1.00 0.00 H new ATOM 0 HA LYS A 36 -20.106 1.937 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -20.174 4.278 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.858 3.215 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -19.443 3.324 -3.257 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -21.068 2.777 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -20.679 5.551 -2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -20.294 5.349 -3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -22.873 4.392 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -22.707 5.901 -3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -23.512 4.473 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -21.843 4.389 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -22.616 3.143 -4.358 1.00 0.00 H new ATOM 568 N PRO A 37 -22.876 1.608 0.331 1.00 0.00 N ATOM 569 CA PRO A 37 -24.269 1.846 0.721 1.00 0.00 C ATOM 570 C PRO A 37 -24.385 2.573 2.057 1.00 0.00 C ATOM 571 O PRO A 37 -25.279 3.397 2.248 1.00 0.00 O ATOM 572 CB PRO A 37 -24.852 0.437 0.825 1.00 0.00 C ATOM 573 CG PRO A 37 -23.686 -0.437 1.143 1.00 0.00 C ATOM 574 CD PRO A 37 -22.490 0.193 0.480 1.00 0.00 C ATOM 0 HA PRO A 37 -24.788 2.486 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -25.612 0.380 1.604 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -25.328 0.136 -0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -23.539 -0.511 2.220 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -23.847 -1.449 0.773 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -21.592 0.085 1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -22.278 -0.268 -0.485 1.00 0.00 H new ATOM 582 N LYS A 38 -23.476 2.261 2.975 1.00 0.00 N ATOM 583 CA LYS A 38 -23.466 2.881 4.300 1.00 0.00 C ATOM 584 C LYS A 38 -24.415 2.163 5.256 1.00 0.00 C ATOM 585 O LYS A 38 -24.080 1.933 6.418 1.00 0.00 O ATOM 586 CB LYS A 38 -23.843 4.361 4.204 1.00 0.00 C ATOM 587 CG LYS A 38 -23.099 5.108 3.109 1.00 0.00 C ATOM 588 CD LYS A 38 -24.057 5.841 2.186 1.00 0.00 C ATOM 589 CE LYS A 38 -23.413 7.078 1.582 1.00 0.00 C ATOM 590 NZ LYS A 38 -22.925 8.020 2.627 1.00 0.00 N ATOM 0 H LYS A 38 -22.732 1.579 2.827 1.00 0.00 H new ATOM 0 HA LYS A 38 -22.454 2.797 4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -24.915 4.443 4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -23.642 4.842 5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -22.408 5.821 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -22.500 4.405 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -24.379 5.171 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -24.950 6.129 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -22.580 6.779 0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -24.135 7.587 0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -22.955 8.992 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -23.532 7.950 3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -21.947 7.777 2.884 1.00 0.00 H new ATOM 604 N LYS A 39 -25.597 1.816 4.756 1.00 0.00 N ATOM 605 CA LYS A 39 -26.608 1.125 5.552 1.00 0.00 C ATOM 606 C LYS A 39 -25.973 0.247 6.628 1.00 0.00 C ATOM 607 O LYS A 39 -26.261 0.399 7.815 1.00 0.00 O ATOM 608 CB LYS A 39 -27.492 0.273 4.642 1.00 0.00 C ATOM 609 CG LYS A 39 -28.033 1.035 3.443 1.00 0.00 C ATOM 610 CD LYS A 39 -29.516 0.776 3.241 1.00 0.00 C ATOM 611 CE LYS A 39 -30.312 1.072 4.502 1.00 0.00 C ATOM 612 NZ LYS A 39 -31.287 2.179 4.295 1.00 0.00 N ATOM 0 H LYS A 39 -25.881 2.004 3.794 1.00 0.00 H new ATOM 0 HA LYS A 39 -27.215 1.880 6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -26.919 -0.585 4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -28.328 -0.118 5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -27.865 2.103 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -27.486 0.741 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -29.886 1.394 2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -29.668 -0.263 2.949 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -30.844 0.173 4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -29.629 1.336 5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -31.810 2.351 5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -30.778 3.043 4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -31.955 1.917 3.542 1.00 0.00 H new ATOM 626 N ARG A 40 -25.113 -0.672 6.204 1.00 0.00 N ATOM 627 CA ARG A 40 -24.442 -1.577 7.130 1.00 0.00 C ATOM 628 C ARG A 40 -23.023 -1.104 7.434 1.00 0.00 C ATOM 629 O ARG A 40 -22.288 -0.695 6.536 1.00 0.00 O ATOM 630 CB ARG A 40 -24.403 -2.991 6.548 1.00 0.00 C ATOM 631 CG ARG A 40 -25.750 -3.478 6.042 1.00 0.00 C ATOM 632 CD ARG A 40 -25.640 -4.060 4.642 1.00 0.00 C ATOM 633 NE ARG A 40 -26.537 -5.196 4.448 1.00 0.00 N ATOM 634 CZ ARG A 40 -26.275 -6.424 4.884 1.00 0.00 C ATOM 635 NH1 ARG A 40 -25.149 -6.671 5.540 1.00 0.00 N ATOM 636 NH2 ARG A 40 -27.138 -7.407 4.664 1.00 0.00 N ATOM 0 H ARG A 40 -24.864 -0.810 5.225 1.00 0.00 H new ATOM 0 HA ARG A 40 -25.007 -1.584 8.062 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -23.685 -3.018 5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -24.041 -3.679 7.312 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -26.144 -4.234 6.722 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -26.460 -2.651 6.039 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -25.871 -3.287 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -24.612 -4.375 4.460 1.00 0.00 H new ATOM 0 HE ARG A 40 -27.413 -5.038 3.950 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -24.482 -5.918 5.711 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -24.950 -7.614 5.874 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -28.005 -7.221 4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -26.935 -8.349 4.999 1.00 0.00 H new ATOM 650 N LYS A 41 -22.643 -1.170 8.708 1.00 0.00 N ATOM 651 CA LYS A 41 -21.310 -0.756 9.131 1.00 0.00 C ATOM 652 C LYS A 41 -20.289 -1.844 8.816 1.00 0.00 C ATOM 653 O LYS A 41 -19.883 -2.605 9.694 1.00 0.00 O ATOM 654 CB LYS A 41 -21.304 -0.443 10.630 1.00 0.00 C ATOM 655 CG LYS A 41 -19.921 -0.465 11.260 1.00 0.00 C ATOM 656 CD LYS A 41 -19.824 -1.531 12.339 1.00 0.00 C ATOM 657 CE LYS A 41 -18.393 -2.006 12.530 1.00 0.00 C ATOM 658 NZ LYS A 41 -18.053 -3.128 11.613 1.00 0.00 N ATOM 0 H LYS A 41 -23.240 -1.506 9.464 1.00 0.00 H new ATOM 0 HA LYS A 41 -21.037 0.145 8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -21.748 0.540 10.787 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.938 -1.165 11.144 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -19.172 -0.653 10.491 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.699 0.512 11.690 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.204 -1.133 13.280 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -20.456 -2.378 12.072 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -17.709 -1.175 12.357 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -18.251 -2.325 13.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.168 -2.910 11.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -17.933 -4.002 12.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -18.820 -3.256 10.922 1.00 0.00 H new ATOM 672 N ALA A 42 -19.885 -1.915 7.551 1.00 0.00 N ATOM 673 CA ALA A 42 -18.917 -2.911 7.108 1.00 0.00 C ATOM 674 C ALA A 42 -17.491 -2.485 7.441 1.00 0.00 C ATOM 675 O ALA A 42 -16.634 -2.534 6.534 1.00 0.00 O ATOM 676 CB ALA A 42 -19.063 -3.151 5.613 1.00 0.00 C ATOM 677 OXT ALA A 42 -17.244 -2.108 8.605 1.00 0.00 O ATOM 0 H ALA A 42 -20.215 -1.292 6.813 1.00 0.00 H new ATOM 0 HA ALA A 42 -19.119 -3.841 7.640 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -18.336 -3.896 5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -20.070 -3.510 5.399 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -18.888 -2.219 5.076 1.00 0.00 H new TER 683 ALA A 42