USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 LYS NZ :NH3+ -160:sc= 1.23 (180deg=-0.0815) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= -0.0876 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -1.16 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.852 K(o=-0.31,f=-1) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00517 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.093 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.64) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 170:sc=-0.00457 USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= 0.815 (180deg=0.382) USER MOD Single : A 39 MET CE :methyl -149:sc= -3.88! (180deg=-7.03!) USER MOD Single : A 45 HIS : no HE2:sc= -1.26 K(o=-1.3,f=-0.088) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0237 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.733 11.406 0.657 1.00 0.00 N ATOM 21 CA LYS A 2 -0.629 10.657 -0.640 1.00 0.00 C ATOM 22 C LYS A 2 0.459 9.562 -0.611 1.00 0.00 C ATOM 23 O LYS A 2 1.178 9.396 0.359 1.00 0.00 O ATOM 24 CB LYS A 2 -0.347 11.635 -1.793 1.00 0.00 C ATOM 25 CG LYS A 2 -1.493 12.646 -1.944 1.00 0.00 C ATOM 26 CD LYS A 2 -1.061 14.021 -1.422 1.00 0.00 C ATOM 27 CE LYS A 2 -1.824 15.138 -2.145 1.00 0.00 C ATOM 28 NZ LYS A 2 -1.354 16.471 -1.660 1.00 0.00 N ATOM 0 HA LYS A 2 -1.586 10.159 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.588 12.164 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.220 11.081 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.784 12.722 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.368 12.299 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.245 14.083 -0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.011 14.151 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.670 15.058 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.894 15.033 -1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.875 17.224 -2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.523 16.547 -0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.337 16.571 -1.852 1.00 0.00 H new ATOM 42 N LEU A 3 0.572 8.812 -1.686 1.00 0.00 N ATOM 43 CA LEU A 3 1.575 7.706 -1.817 1.00 0.00 C ATOM 44 C LEU A 3 3.016 8.219 -1.670 1.00 0.00 C ATOM 45 O LEU A 3 3.836 7.526 -1.089 1.00 0.00 O ATOM 46 CB LEU A 3 1.419 7.043 -3.189 1.00 0.00 C ATOM 47 CG LEU A 3 1.099 5.554 -3.027 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.789 4.944 -4.394 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.293 4.813 -2.413 1.00 0.00 C ATOM 0 H LEU A 3 -0.017 8.929 -2.511 1.00 0.00 H new ATOM 0 HA LEU A 3 1.388 6.989 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.623 7.534 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.336 7.164 -3.765 1.00 0.00 H new ATOM 0 HG LEU A 3 0.236 5.455 -2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.562 3.884 -4.277 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.069 5.453 -4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.653 5.059 -5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.049 3.756 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.161 4.920 -3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.519 5.235 -1.434 1.00 0.00 H new ATOM 61 N ASP A 4 3.314 9.397 -2.181 1.00 0.00 N ATOM 62 CA ASP A 4 4.693 9.977 -2.085 1.00 0.00 C ATOM 63 C ASP A 4 5.094 10.108 -0.607 1.00 0.00 C ATOM 64 O ASP A 4 6.061 9.496 -0.187 1.00 0.00 O ATOM 65 CB ASP A 4 4.749 11.345 -2.783 1.00 0.00 C ATOM 66 CG ASP A 4 6.051 11.478 -3.582 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.096 11.649 -2.972 1.00 0.00 O ATOM 68 OD2 ASP A 4 5.983 11.407 -4.799 1.00 0.00 O ATOM 0 H ASP A 4 2.643 9.990 -2.670 1.00 0.00 H new ATOM 0 HA ASP A 4 5.396 9.312 -2.586 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.893 11.458 -3.448 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.685 12.142 -2.043 1.00 0.00 H new ATOM 73 N GLU A 5 4.363 10.884 0.163 1.00 0.00 N ATOM 74 CA GLU A 5 4.650 11.083 1.614 1.00 0.00 C ATOM 75 C GLU A 5 4.604 9.755 2.379 1.00 0.00 C ATOM 76 O GLU A 5 5.510 9.474 3.144 1.00 0.00 O ATOM 77 CB GLU A 5 3.674 12.109 2.184 1.00 0.00 C ATOM 78 CG GLU A 5 2.218 11.899 1.772 1.00 0.00 C ATOM 79 CD GLU A 5 1.634 13.217 1.248 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.105 13.979 2.040 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.710 13.452 0.054 1.00 0.00 O ATOM 0 H GLU A 5 3.552 11.403 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 5 5.663 11.468 1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.737 12.086 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.987 13.104 1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.155 11.130 1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.636 11.545 2.623 1.00 0.00 H new ATOM 88 N ILE A 6 3.580 8.954 2.167 1.00 0.00 N ATOM 89 CA ILE A 6 3.443 7.627 2.849 1.00 0.00 C ATOM 90 C ILE A 6 4.674 6.770 2.508 1.00 0.00 C ATOM 91 O ILE A 6 5.115 6.008 3.348 1.00 0.00 O ATOM 92 CB ILE A 6 2.117 6.974 2.415 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.982 7.799 3.040 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.024 5.509 2.871 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.347 7.040 3.046 1.00 0.00 C ATOM 0 H ILE A 6 2.814 9.175 1.531 1.00 0.00 H new ATOM 0 HA ILE A 6 3.408 7.735 3.933 1.00 0.00 H new ATOM 0 HB ILE A 6 2.049 6.965 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.250 8.067 4.062 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.864 8.730 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.074 5.086 2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.844 4.939 2.434 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.088 5.462 3.958 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.120 7.663 3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.630 6.795 2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.239 6.121 3.623 1.00 0.00 H new ATOM 107 N ALA A 7 5.229 6.898 1.318 1.00 0.00 N ATOM 108 CA ALA A 7 6.441 6.106 0.930 1.00 0.00 C ATOM 109 C ALA A 7 7.626 6.583 1.784 1.00 0.00 C ATOM 110 O ALA A 7 8.425 5.776 2.220 1.00 0.00 O ATOM 111 CB ALA A 7 6.765 6.304 -0.555 1.00 0.00 C ATOM 0 H ALA A 7 4.885 7.527 0.593 1.00 0.00 H new ATOM 0 HA ALA A 7 6.250 5.046 1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.648 5.721 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.920 5.973 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.958 7.359 -0.748 1.00 0.00 H new ATOM 117 N ARG A 8 7.725 7.876 2.018 1.00 0.00 N ATOM 118 CA ARG A 8 8.827 8.468 2.841 1.00 0.00 C ATOM 119 C ARG A 8 8.603 8.121 4.320 1.00 0.00 C ATOM 120 O ARG A 8 9.554 7.848 5.029 1.00 0.00 O ATOM 121 CB ARG A 8 8.843 9.990 2.663 1.00 0.00 C ATOM 122 CG ARG A 8 9.600 10.357 1.383 1.00 0.00 C ATOM 123 CD ARG A 8 10.628 11.452 1.685 1.00 0.00 C ATOM 124 NE ARG A 8 11.985 11.008 1.242 1.00 0.00 N ATOM 125 CZ ARG A 8 12.978 10.903 2.091 1.00 0.00 C ATOM 126 NH1 ARG A 8 13.230 11.871 2.937 1.00 0.00 N ATOM 127 NH2 ARG A 8 13.720 9.824 2.091 1.00 0.00 N ATOM 0 H ARG A 8 7.063 8.564 1.658 1.00 0.00 H new ATOM 0 HA ARG A 8 9.784 8.060 2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.823 10.370 2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.317 10.461 3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.100 9.476 0.980 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.900 10.702 0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.352 12.374 1.173 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.637 11.670 2.753 1.00 0.00 H new ATOM 0 HE ARG A 8 12.141 10.782 0.260 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.652 12.712 2.937 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.004 11.784 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.524 9.070 1.432 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.494 9.737 2.750 1.00 0.00 H new ATOM 141 N LEU A 9 7.364 8.128 4.764 1.00 0.00 N ATOM 142 CA LEU A 9 7.007 7.798 6.174 1.00 0.00 C ATOM 143 C LEU A 9 7.194 6.285 6.376 1.00 0.00 C ATOM 144 O LEU A 9 7.614 5.848 7.432 1.00 0.00 O ATOM 145 CB LEU A 9 5.543 8.196 6.413 1.00 0.00 C ATOM 146 CG LEU A 9 5.417 9.403 7.351 1.00 0.00 C ATOM 147 CD1 LEU A 9 6.170 9.160 8.661 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.975 10.656 6.667 1.00 0.00 C ATOM 0 H LEU A 9 6.561 8.359 4.179 1.00 0.00 H new ATOM 0 HA LEU A 9 7.641 8.337 6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.071 8.429 5.458 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.003 7.350 6.838 1.00 0.00 H new ATOM 0 HG LEU A 9 4.361 9.547 7.578 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.065 10.031 9.308 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.757 8.284 9.161 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.226 8.992 8.448 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.882 11.509 7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.026 10.500 6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.415 10.852 5.753 1.00 0.00 H new ATOM 160 N ALA A 10 6.888 5.501 5.364 1.00 0.00 N ATOM 161 CA ALA A 10 7.023 4.011 5.401 1.00 0.00 C ATOM 162 C ALA A 10 8.483 3.585 5.150 1.00 0.00 C ATOM 163 O ALA A 10 8.881 2.503 5.553 1.00 0.00 O ATOM 164 CB ALA A 10 6.126 3.425 4.313 1.00 0.00 C ATOM 0 H ALA A 10 6.534 5.855 4.475 1.00 0.00 H new ATOM 0 HA ALA A 10 6.729 3.644 6.384 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.208 2.338 4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.091 3.712 4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.438 3.806 3.340 1.00 0.00 H new ATOM 170 N GLY A 11 9.271 4.413 4.497 1.00 0.00 N ATOM 171 CA GLY A 11 10.702 4.099 4.204 1.00 0.00 C ATOM 172 C GLY A 11 10.876 3.277 2.924 1.00 0.00 C ATOM 173 O GLY A 11 11.722 2.399 2.883 1.00 0.00 O ATOM 0 H GLY A 11 8.966 5.321 4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.263 5.029 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.129 3.551 5.044 1.00 0.00 H new ATOM 177 N VAL A 12 10.102 3.558 1.904 1.00 0.00 N ATOM 178 CA VAL A 12 10.204 2.816 0.603 1.00 0.00 C ATOM 179 C VAL A 12 10.027 3.791 -0.578 1.00 0.00 C ATOM 180 O VAL A 12 10.274 4.978 -0.436 1.00 0.00 O ATOM 181 CB VAL A 12 9.222 1.624 0.534 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.348 0.721 1.758 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.757 2.054 0.419 1.00 0.00 C ATOM 0 H VAL A 12 9.388 4.286 1.917 1.00 0.00 H new ATOM 0 HA VAL A 12 11.202 2.382 0.535 1.00 0.00 H new ATOM 0 HB VAL A 12 9.502 1.084 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.643 -0.106 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.363 0.328 1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.129 1.295 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.121 1.170 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.485 2.654 1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.621 2.644 -0.487 1.00 0.00 H new ATOM 193 N SER A 13 9.605 3.316 -1.728 1.00 0.00 N ATOM 194 CA SER A 13 9.399 4.190 -2.924 1.00 0.00 C ATOM 195 C SER A 13 7.895 4.375 -3.154 1.00 0.00 C ATOM 196 O SER A 13 7.070 3.706 -2.546 1.00 0.00 O ATOM 197 CB SER A 13 10.022 3.543 -4.168 1.00 0.00 C ATOM 198 OG SER A 13 11.385 3.931 -4.280 1.00 0.00 O ATOM 0 H SER A 13 9.390 2.332 -1.888 1.00 0.00 H new ATOM 0 HA SER A 13 9.876 5.154 -2.748 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.948 2.458 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.474 3.846 -5.060 1.00 0.00 H new ATOM 0 HG SER A 13 11.779 3.514 -5.075 1.00 0.00 H new ATOM 204 N ARG A 14 7.555 5.284 -4.042 1.00 0.00 N ATOM 205 CA ARG A 14 6.124 5.571 -4.379 1.00 0.00 C ATOM 206 C ARG A 14 5.401 4.276 -4.782 1.00 0.00 C ATOM 207 O ARG A 14 4.209 4.191 -4.568 1.00 0.00 O ATOM 208 CB ARG A 14 6.030 6.585 -5.529 1.00 0.00 C ATOM 209 CG ARG A 14 4.859 7.550 -5.298 1.00 0.00 C ATOM 210 CD ARG A 14 4.333 8.072 -6.641 1.00 0.00 C ATOM 211 NE ARG A 14 2.857 8.306 -6.572 1.00 0.00 N ATOM 212 CZ ARG A 14 2.269 9.119 -7.414 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.532 10.401 -7.369 1.00 0.00 N ATOM 214 NH2 ARG A 14 1.423 8.640 -8.294 1.00 0.00 N ATOM 0 H ARG A 14 8.228 5.851 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 14 5.647 5.992 -3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.962 7.146 -5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.896 6.060 -6.475 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.060 7.042 -4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.183 8.385 -4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.842 9.000 -6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.557 7.353 -7.430 1.00 0.00 H new ATOM 0 HE ARG A 14 2.303 7.827 -5.862 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.192 10.762 -6.680 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.077 11.038 -8.023 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.226 7.640 -8.320 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.962 9.268 -8.952 1.00 0.00 H new ATOM 228 N THR A 15 6.093 3.303 -5.348 1.00 0.00 N ATOM 229 CA THR A 15 5.454 2.018 -5.762 1.00 0.00 C ATOM 230 C THR A 15 5.556 0.973 -4.650 1.00 0.00 C ATOM 231 O THR A 15 4.579 0.310 -4.377 1.00 0.00 O ATOM 232 CB THR A 15 6.066 1.396 -7.021 1.00 0.00 C ATOM 233 OG1 THR A 15 7.171 2.142 -7.526 1.00 0.00 O ATOM 234 CG2 THR A 15 4.984 1.253 -8.092 1.00 0.00 C ATOM 0 H THR A 15 7.093 3.355 -5.540 1.00 0.00 H new ATOM 0 HA THR A 15 4.418 2.283 -5.973 1.00 0.00 H new ATOM 0 HB THR A 15 6.456 0.415 -6.748 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.524 1.701 -8.327 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.417 0.811 -8.989 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.186 0.611 -7.719 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.577 2.235 -8.332 1.00 0.00 H new ATOM 242 N THR A 16 6.698 0.820 -4.019 1.00 0.00 N ATOM 243 CA THR A 16 6.849 -0.190 -2.920 1.00 0.00 C ATOM 244 C THR A 16 5.812 0.091 -1.836 1.00 0.00 C ATOM 245 O THR A 16 5.225 -0.822 -1.287 1.00 0.00 O ATOM 246 CB THR A 16 8.240 -0.236 -2.278 1.00 0.00 C ATOM 247 OG1 THR A 16 9.147 0.706 -2.848 1.00 0.00 O ATOM 248 CG2 THR A 16 8.784 -1.664 -2.385 1.00 0.00 C ATOM 0 H THR A 16 7.541 1.358 -4.221 1.00 0.00 H new ATOM 0 HA THR A 16 6.699 -1.164 -3.387 1.00 0.00 H new ATOM 0 HB THR A 16 8.142 0.049 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.053 0.530 -2.517 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.774 -1.711 -1.932 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.114 -2.349 -1.865 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.852 -1.950 -3.435 1.00 0.00 H new ATOM 256 N ALA A 17 5.589 1.350 -1.562 1.00 0.00 N ATOM 257 CA ALA A 17 4.584 1.755 -0.543 1.00 0.00 C ATOM 258 C ALA A 17 3.219 1.553 -1.213 1.00 0.00 C ATOM 259 O ALA A 17 2.288 1.166 -0.543 1.00 0.00 O ATOM 260 CB ALA A 17 4.844 3.193 -0.085 1.00 0.00 C ATOM 0 H ALA A 17 6.072 2.127 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 17 4.633 1.161 0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.102 3.477 0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.841 3.261 0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.775 3.865 -0.940 1.00 0.00 H new ATOM 266 N SER A 18 3.123 1.781 -2.511 1.00 0.00 N ATOM 267 CA SER A 18 1.868 1.595 -3.311 1.00 0.00 C ATOM 268 C SER A 18 1.405 0.144 -3.109 1.00 0.00 C ATOM 269 O SER A 18 0.218 -0.114 -3.041 1.00 0.00 O ATOM 270 CB SER A 18 2.191 1.789 -4.801 1.00 0.00 C ATOM 271 OG SER A 18 1.029 2.142 -5.536 1.00 0.00 O ATOM 0 H SER A 18 3.911 2.106 -3.071 1.00 0.00 H new ATOM 0 HA SER A 18 1.104 2.307 -2.999 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.946 2.567 -4.914 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.616 0.871 -5.206 1.00 0.00 H new ATOM 0 HG SER A 18 1.263 2.261 -6.480 1.00 0.00 H new ATOM 277 N TYR A 19 2.346 -0.775 -3.001 1.00 0.00 N ATOM 278 CA TYR A 19 2.060 -2.224 -2.787 1.00 0.00 C ATOM 279 C TYR A 19 1.279 -2.330 -1.477 1.00 0.00 C ATOM 280 O TYR A 19 0.276 -3.009 -1.376 1.00 0.00 O ATOM 281 CB TYR A 19 3.382 -2.963 -2.570 1.00 0.00 C ATOM 282 CG TYR A 19 4.329 -2.898 -3.756 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.945 -2.355 -4.994 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.624 -3.403 -3.603 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.845 -2.316 -6.062 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.525 -3.365 -4.672 1.00 0.00 C ATOM 287 CZ TYR A 19 6.139 -2.821 -5.902 1.00 0.00 C ATOM 288 OH TYR A 19 7.033 -2.788 -6.953 1.00 0.00 O ATOM 0 H TYR A 19 3.342 -0.560 -3.056 1.00 0.00 H new ATOM 0 HA TYR A 19 1.519 -2.640 -3.637 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.881 -2.544 -1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.169 -4.008 -2.345 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.946 -1.965 -5.121 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.929 -3.824 -2.656 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.542 -1.896 -7.010 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.523 -3.757 -4.548 1.00 0.00 H new ATOM 0 HH TYR A 19 7.886 -3.178 -6.669 1.00 0.00 H new ATOM 298 N VAL A 20 1.793 -1.630 -0.498 1.00 0.00 N ATOM 299 CA VAL A 20 1.208 -1.582 0.861 1.00 0.00 C ATOM 300 C VAL A 20 -0.102 -0.779 0.905 1.00 0.00 C ATOM 301 O VAL A 20 -1.001 -1.144 1.639 1.00 0.00 O ATOM 302 CB VAL A 20 2.263 -1.005 1.801 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.705 -0.868 3.216 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.468 -1.952 1.807 1.00 0.00 C ATOM 0 H VAL A 20 2.636 -1.065 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 20 0.936 -2.589 1.178 1.00 0.00 H new ATOM 0 HB VAL A 20 2.559 -0.014 1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.472 -0.455 3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.842 -0.203 3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.403 -1.848 3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.236 -1.559 2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.155 -2.937 2.154 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.871 -2.035 0.798 1.00 0.00 H new ATOM 314 N ILE A 21 -0.217 0.288 0.143 1.00 0.00 N ATOM 315 CA ILE A 21 -1.456 1.124 0.124 1.00 0.00 C ATOM 316 C ILE A 21 -2.555 0.348 -0.610 1.00 0.00 C ATOM 317 O ILE A 21 -3.697 0.335 -0.183 1.00 0.00 O ATOM 318 CB ILE A 21 -1.204 2.449 -0.598 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.105 3.056 -0.078 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.385 3.389 -0.351 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.063 4.574 0.131 1.00 0.00 C ATOM 0 H ILE A 21 0.519 0.619 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.758 1.342 1.148 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.112 2.290 -1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.361 2.579 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.904 2.821 -0.781 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.210 4.335 -0.863 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.299 2.933 -0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.489 3.570 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.030 4.917 0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.160 5.066 -0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.711 4.820 0.858 1.00 0.00 H new ATOM 333 N ASN A 22 -2.188 -0.288 -1.700 1.00 0.00 N ATOM 334 CA ASN A 22 -3.133 -1.094 -2.528 1.00 0.00 C ATOM 335 C ASN A 22 -3.407 -2.465 -1.885 1.00 0.00 C ATOM 336 O ASN A 22 -4.387 -3.093 -2.243 1.00 0.00 O ATOM 337 CB ASN A 22 -2.500 -1.324 -3.903 1.00 0.00 C ATOM 338 CG ASN A 22 -2.695 -0.099 -4.801 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.652 -0.024 -5.544 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.820 0.869 -4.764 1.00 0.00 N ATOM 0 H ASN A 22 -1.233 -0.277 -2.059 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.074 -0.551 -2.609 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.436 -1.532 -3.789 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.947 -2.200 -4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.940 1.688 -5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.016 0.806 -4.140 1.00 0.00 H new ATOM 347 N GLY A 23 -2.579 -2.931 -0.972 1.00 0.00 N ATOM 348 CA GLY A 23 -2.781 -4.258 -0.312 1.00 0.00 C ATOM 349 C GLY A 23 -2.315 -5.382 -1.246 1.00 0.00 C ATOM 350 O GLY A 23 -2.901 -6.450 -1.256 1.00 0.00 O ATOM 0 H GLY A 23 -1.751 -2.429 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.224 -4.297 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.833 -4.393 -0.063 1.00 0.00 H new ATOM 354 N LYS A 24 -1.279 -5.144 -2.020 1.00 0.00 N ATOM 355 CA LYS A 24 -0.725 -6.149 -2.975 1.00 0.00 C ATOM 356 C LYS A 24 0.706 -6.578 -2.614 1.00 0.00 C ATOM 357 O LYS A 24 1.375 -7.171 -3.440 1.00 0.00 O ATOM 358 CB LYS A 24 -0.690 -5.477 -4.335 1.00 0.00 C ATOM 359 CG LYS A 24 -1.926 -5.828 -5.165 1.00 0.00 C ATOM 360 CD LYS A 24 -2.798 -4.584 -5.344 1.00 0.00 C ATOM 361 CE LYS A 24 -3.468 -4.610 -6.720 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.431 -3.477 -6.831 1.00 0.00 N ATOM 0 H LYS A 24 -0.778 -4.255 -2.024 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.348 -7.043 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.631 -4.396 -4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.208 -5.784 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.624 -6.215 -6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.496 -6.615 -4.671 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.556 -4.545 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.189 -3.685 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.714 -4.537 -7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.988 -5.557 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.885 -3.497 -7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.158 -3.565 -6.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.924 -2.577 -6.712 1.00 0.00 H new ATOM 376 N ALA A 25 1.168 -6.287 -1.418 1.00 0.00 N ATOM 377 CA ALA A 25 2.550 -6.651 -0.953 1.00 0.00 C ATOM 378 C ALA A 25 2.991 -8.049 -1.420 1.00 0.00 C ATOM 379 O ALA A 25 4.084 -8.188 -1.943 1.00 0.00 O ATOM 380 CB ALA A 25 2.618 -6.576 0.576 1.00 0.00 C ATOM 0 H ALA A 25 0.619 -5.791 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 25 3.235 -5.932 -1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.622 -6.841 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.383 -5.563 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.898 -7.271 1.007 1.00 0.00 H new ATOM 386 N LYS A 26 2.156 -9.050 -1.234 1.00 0.00 N ATOM 387 CA LYS A 26 2.457 -10.450 -1.642 1.00 0.00 C ATOM 388 C LYS A 26 2.612 -10.544 -3.169 1.00 0.00 C ATOM 389 O LYS A 26 3.471 -11.266 -3.641 1.00 0.00 O ATOM 390 CB LYS A 26 1.329 -11.390 -1.194 1.00 0.00 C ATOM 391 CG LYS A 26 0.966 -11.253 0.292 1.00 0.00 C ATOM 392 CD LYS A 26 2.182 -11.501 1.191 1.00 0.00 C ATOM 393 CE LYS A 26 1.933 -12.670 2.150 1.00 0.00 C ATOM 394 NZ LYS A 26 2.233 -12.268 3.558 1.00 0.00 N ATOM 0 H LYS A 26 1.241 -8.939 -0.796 1.00 0.00 H new ATOM 0 HA LYS A 26 3.391 -10.748 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.442 -11.191 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.625 -12.420 -1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.570 -10.255 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.177 -11.962 0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.056 -11.712 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.405 -10.600 1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.896 -12.997 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.556 -13.518 1.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.391 -13.118 4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.087 -11.674 3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.430 -11.731 3.944 1.00 0.00 H new ATOM 408 N GLN A 27 1.803 -9.825 -3.916 1.00 0.00 N ATOM 409 CA GLN A 27 1.858 -9.823 -5.417 1.00 0.00 C ATOM 410 C GLN A 27 3.214 -9.311 -5.918 1.00 0.00 C ATOM 411 O GLN A 27 3.665 -9.706 -6.978 1.00 0.00 O ATOM 412 CB GLN A 27 0.854 -8.822 -6.000 1.00 0.00 C ATOM 413 CG GLN A 27 -0.567 -9.054 -5.484 1.00 0.00 C ATOM 414 CD GLN A 27 -1.585 -8.931 -6.625 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.548 -9.669 -6.655 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.438 -8.041 -7.573 1.00 0.00 N ATOM 0 H GLN A 27 1.080 -9.217 -3.531 1.00 0.00 H new ATOM 0 HA GLN A 27 1.657 -10.850 -5.722 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.168 -7.809 -5.749 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.860 -8.897 -7.087 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.638 -10.043 -5.032 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.799 -8.329 -4.704 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.634 -7.413 -7.563 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.127 -7.975 -8.322 1.00 0.00 H new ATOM 425 N TYR A 28 3.831 -8.427 -5.172 1.00 0.00 N ATOM 426 CA TYR A 28 5.134 -7.827 -5.545 1.00 0.00 C ATOM 427 C TYR A 28 6.285 -8.538 -4.815 1.00 0.00 C ATOM 428 O TYR A 28 6.665 -9.615 -5.241 1.00 0.00 O ATOM 429 CB TYR A 28 4.947 -6.342 -5.208 1.00 0.00 C ATOM 430 CG TYR A 28 3.773 -5.772 -5.981 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.709 -5.904 -7.373 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.743 -5.105 -5.307 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.629 -5.376 -8.087 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.666 -4.574 -6.021 1.00 0.00 C ATOM 435 CZ TYR A 28 1.604 -4.708 -7.410 1.00 0.00 C ATOM 436 OH TYR A 28 0.532 -4.178 -8.101 1.00 0.00 O ATOM 0 H TYR A 28 3.461 -8.088 -4.284 1.00 0.00 H new ATOM 0 HA TYR A 28 5.413 -7.938 -6.593 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.779 -6.223 -4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.855 -5.789 -5.451 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.500 -6.418 -7.900 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.781 -5.001 -4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.587 -5.484 -9.161 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.877 -4.057 -5.496 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.085 -3.751 -7.470 1.00 0.00 H new ATOM 446 N ARG A 29 6.827 -7.976 -3.753 1.00 0.00 N ATOM 447 CA ARG A 29 7.947 -8.607 -2.988 1.00 0.00 C ATOM 448 C ARG A 29 8.120 -7.984 -1.591 1.00 0.00 C ATOM 449 O ARG A 29 9.225 -7.780 -1.115 1.00 0.00 O ATOM 450 CB ARG A 29 9.241 -8.558 -3.814 1.00 0.00 C ATOM 451 CG ARG A 29 9.535 -9.940 -4.399 1.00 0.00 C ATOM 452 CD ARG A 29 11.022 -10.054 -4.742 1.00 0.00 C ATOM 453 NE ARG A 29 11.266 -11.316 -5.501 1.00 0.00 N ATOM 454 CZ ARG A 29 12.233 -12.119 -5.144 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.031 -12.995 -4.194 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.393 -12.036 -5.744 1.00 0.00 N ATOM 0 H ARG A 29 6.525 -7.077 -3.378 1.00 0.00 H new ATOM 0 HA ARG A 29 7.696 -9.653 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.144 -7.827 -4.616 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.072 -8.234 -3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.257 -10.714 -3.684 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.933 -10.102 -5.293 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.336 -9.195 -5.335 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.618 -10.046 -3.829 1.00 0.00 H new ATOM 0 HE ARG A 29 10.677 -11.552 -6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.122 -13.049 -3.735 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.783 -13.624 -3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.537 -11.349 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.154 -12.659 -5.472 1.00 0.00 H new ATOM 470 N VAL A 30 7.024 -7.702 -0.931 1.00 0.00 N ATOM 471 CA VAL A 30 7.052 -7.108 0.442 1.00 0.00 C ATOM 472 C VAL A 30 6.088 -7.918 1.334 1.00 0.00 C ATOM 473 O VAL A 30 5.432 -7.380 2.203 1.00 0.00 O ATOM 474 CB VAL A 30 6.709 -5.601 0.371 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.307 -4.919 -0.858 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.212 -5.324 0.287 1.00 0.00 C ATOM 0 H VAL A 30 6.086 -7.863 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 30 8.046 -7.168 0.885 1.00 0.00 H new ATOM 0 HB VAL A 30 7.128 -5.207 1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.035 -3.864 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.393 -5.014 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.921 -5.392 -1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.043 -4.248 0.240 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.805 -5.795 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.717 -5.731 1.169 1.00 0.00 H new ATOM 486 N SER A 31 6.025 -9.213 1.080 1.00 0.00 N ATOM 487 CA SER A 31 5.171 -10.225 1.779 1.00 0.00 C ATOM 488 C SER A 31 4.811 -9.897 3.233 1.00 0.00 C ATOM 489 O SER A 31 3.658 -10.019 3.606 1.00 0.00 O ATOM 490 CB SER A 31 5.863 -11.588 1.677 1.00 0.00 C ATOM 491 OG SER A 31 4.947 -12.626 2.004 1.00 0.00 O ATOM 0 H SER A 31 6.590 -9.636 0.344 1.00 0.00 H new ATOM 0 HA SER A 31 4.207 -10.225 1.271 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.247 -11.735 0.667 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.719 -11.622 2.351 1.00 0.00 H new ATOM 0 HG SER A 31 5.397 -13.494 1.935 1.00 0.00 H new ATOM 497 N ASP A 32 5.767 -9.491 4.023 1.00 0.00 N ATOM 498 CA ASP A 32 5.503 -9.146 5.457 1.00 0.00 C ATOM 499 C ASP A 32 6.465 -8.082 5.986 1.00 0.00 C ATOM 500 O ASP A 32 6.038 -7.193 6.697 1.00 0.00 O ATOM 501 CB ASP A 32 5.554 -10.411 6.320 1.00 0.00 C ATOM 502 CG ASP A 32 4.157 -10.705 6.880 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.790 -10.085 7.866 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.471 -11.544 6.319 1.00 0.00 O ATOM 0 H ASP A 32 6.739 -9.381 3.733 1.00 0.00 H new ATOM 0 HA ASP A 32 4.503 -8.717 5.514 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.904 -11.255 5.726 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.264 -10.279 7.136 1.00 0.00 H new ATOM 509 N LYS A 33 7.728 -8.182 5.634 1.00 0.00 N ATOM 510 CA LYS A 33 8.810 -7.233 6.048 1.00 0.00 C ATOM 511 C LYS A 33 8.330 -5.775 5.987 1.00 0.00 C ATOM 512 O LYS A 33 8.440 -5.055 6.963 1.00 0.00 O ATOM 513 CB LYS A 33 9.980 -7.398 5.078 1.00 0.00 C ATOM 514 CG LYS A 33 10.642 -8.773 5.228 1.00 0.00 C ATOM 515 CD LYS A 33 10.535 -9.546 3.908 1.00 0.00 C ATOM 516 CE LYS A 33 11.876 -9.513 3.161 1.00 0.00 C ATOM 517 NZ LYS A 33 11.806 -8.565 2.010 1.00 0.00 N ATOM 0 H LYS A 33 8.069 -8.935 5.037 1.00 0.00 H new ATOM 0 HA LYS A 33 9.101 -7.457 7.074 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.626 -7.272 4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.717 -6.616 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.689 -8.655 5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.160 -9.334 6.029 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.246 -10.578 4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.753 -9.110 3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.672 -9.211 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.125 -10.512 2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.720 -8.553 1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.060 -8.871 1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.589 -7.610 2.360 1.00 0.00 H new ATOM 531 N THR A 34 7.804 -5.369 4.851 1.00 0.00 N ATOM 532 CA THR A 34 7.288 -3.983 4.651 1.00 0.00 C ATOM 533 C THR A 34 5.798 -3.913 5.005 1.00 0.00 C ATOM 534 O THR A 34 5.322 -2.817 5.207 1.00 0.00 O ATOM 535 CB THR A 34 7.544 -3.522 3.201 1.00 0.00 C ATOM 536 OG1 THR A 34 8.428 -2.412 3.209 1.00 0.00 O ATOM 537 CG2 THR A 34 6.264 -3.125 2.452 1.00 0.00 C ATOM 0 H THR A 34 7.711 -5.967 4.030 1.00 0.00 H new ATOM 0 HA THR A 34 7.822 -3.306 5.318 1.00 0.00 H new ATOM 0 HB THR A 34 7.976 -4.374 2.676 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.719 -2.219 2.293 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.517 -2.811 1.439 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.588 -3.979 2.409 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.777 -2.302 2.975 1.00 0.00 H new ATOM 545 N VAL A 35 5.073 -5.013 5.076 1.00 0.00 N ATOM 546 CA VAL A 35 3.621 -4.972 5.415 1.00 0.00 C ATOM 547 C VAL A 35 3.476 -4.203 6.727 1.00 0.00 C ATOM 548 O VAL A 35 3.063 -3.069 6.680 1.00 0.00 O ATOM 549 CB VAL A 35 3.067 -6.402 5.493 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.574 -6.407 5.803 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.232 -7.057 4.129 1.00 0.00 C ATOM 0 H VAL A 35 5.441 -5.950 4.909 1.00 0.00 H new ATOM 0 HA VAL A 35 3.039 -4.460 4.648 1.00 0.00 H new ATOM 0 HB VAL A 35 3.607 -6.929 6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.216 -7.435 5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.400 -5.917 6.761 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.038 -5.872 5.019 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.844 -8.075 4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.682 -6.485 3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.289 -7.081 3.862 1.00 0.00 H new ATOM 561 N GLU A 36 3.811 -4.764 7.862 1.00 0.00 N ATOM 562 CA GLU A 36 3.674 -3.994 9.146 1.00 0.00 C ATOM 563 C GLU A 36 4.401 -2.635 9.037 1.00 0.00 C ATOM 564 O GLU A 36 3.848 -1.619 9.418 1.00 0.00 O ATOM 565 CB GLU A 36 4.210 -4.821 10.324 1.00 0.00 C ATOM 566 CG GLU A 36 3.864 -4.138 11.653 1.00 0.00 C ATOM 567 CD GLU A 36 4.576 -4.835 12.820 1.00 0.00 C ATOM 568 OE1 GLU A 36 5.709 -4.478 13.100 1.00 0.00 O ATOM 569 OE2 GLU A 36 3.976 -5.715 13.417 1.00 0.00 O ATOM 0 H GLU A 36 4.171 -5.713 7.960 1.00 0.00 H new ATOM 0 HA GLU A 36 2.618 -3.796 9.329 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.781 -5.823 10.299 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.290 -4.935 10.236 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.157 -3.089 11.616 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.786 -4.163 11.811 1.00 0.00 H new ATOM 576 N LYS A 37 5.609 -2.639 8.516 1.00 0.00 N ATOM 577 CA LYS A 37 6.462 -1.416 8.325 1.00 0.00 C ATOM 578 C LYS A 37 5.713 -0.276 7.599 1.00 0.00 C ATOM 579 O LYS A 37 5.461 0.781 8.154 1.00 0.00 O ATOM 580 CB LYS A 37 7.672 -1.846 7.476 1.00 0.00 C ATOM 581 CG LYS A 37 8.818 -0.835 7.560 1.00 0.00 C ATOM 582 CD LYS A 37 9.879 -1.195 6.514 1.00 0.00 C ATOM 583 CE LYS A 37 10.927 -0.079 6.415 1.00 0.00 C ATOM 584 NZ LYS A 37 10.919 0.511 5.045 1.00 0.00 N ATOM 0 H LYS A 37 6.063 -3.495 8.197 1.00 0.00 H new ATOM 0 HA LYS A 37 6.753 -1.028 9.301 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.023 -2.821 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.364 -1.960 6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.444 0.174 7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.255 -0.844 8.558 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.362 -2.134 6.784 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.406 -1.347 5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.717 0.694 7.154 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.916 -0.477 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.854 0.916 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.699 -0.230 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.198 1.259 4.993 1.00 0.00 H new ATOM 598 N VAL A 38 5.381 -0.517 6.356 1.00 0.00 N ATOM 599 CA VAL A 38 4.666 0.444 5.464 1.00 0.00 C ATOM 600 C VAL A 38 3.159 0.483 5.761 1.00 0.00 C ATOM 601 O VAL A 38 2.595 1.563 5.726 1.00 0.00 O ATOM 602 CB VAL A 38 4.939 0.005 4.014 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.266 0.910 2.984 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.438 0.000 3.705 1.00 0.00 C ATOM 0 H VAL A 38 5.593 -1.403 5.897 1.00 0.00 H new ATOM 0 HA VAL A 38 5.030 1.457 5.634 1.00 0.00 H new ATOM 0 HB VAL A 38 4.524 -1.000 3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.494 0.551 1.980 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.187 0.897 3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.636 1.929 3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.596 -0.315 2.673 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.842 1.003 3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.946 -0.692 4.377 1.00 0.00 H new ATOM 614 N MET A 39 2.515 -0.637 6.045 1.00 0.00 N ATOM 615 CA MET A 39 1.041 -0.640 6.337 1.00 0.00 C ATOM 616 C MET A 39 0.760 0.200 7.580 1.00 0.00 C ATOM 617 O MET A 39 -0.206 0.942 7.587 1.00 0.00 O ATOM 618 CB MET A 39 0.463 -2.041 6.569 1.00 0.00 C ATOM 619 CG MET A 39 0.721 -3.001 5.399 1.00 0.00 C ATOM 620 SD MET A 39 -0.717 -3.077 4.302 1.00 0.00 S ATOM 621 CE MET A 39 0.095 -3.950 2.939 1.00 0.00 C ATOM 0 H MET A 39 2.957 -1.556 6.086 1.00 0.00 H new ATOM 0 HA MET A 39 0.559 -0.225 5.452 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.896 -2.460 7.477 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.611 -1.961 6.735 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.595 -2.671 4.838 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.945 -3.997 5.782 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.355 -3.648 1.994 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.157 -3.704 2.930 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.027 -5.025 3.072 1.00 0.00 H new ATOM 631 N ALA A 40 1.592 0.091 8.597 1.00 0.00 N ATOM 632 CA ALA A 40 1.421 0.878 9.859 1.00 0.00 C ATOM 633 C ALA A 40 1.282 2.368 9.512 1.00 0.00 C ATOM 634 O ALA A 40 0.555 3.064 10.190 1.00 0.00 O ATOM 635 CB ALA A 40 2.637 0.691 10.774 1.00 0.00 C ATOM 0 H ALA A 40 2.402 -0.529 8.599 1.00 0.00 H new ATOM 0 HA ALA A 40 0.528 0.526 10.375 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.498 1.269 11.687 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.744 -0.364 11.026 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.535 1.035 10.261 1.00 0.00 H new ATOM 641 N VAL A 41 1.954 2.825 8.471 1.00 0.00 N ATOM 642 CA VAL A 41 1.912 4.241 8.002 1.00 0.00 C ATOM 643 C VAL A 41 0.645 4.414 7.150 1.00 0.00 C ATOM 644 O VAL A 41 -0.038 5.410 7.295 1.00 0.00 O ATOM 645 CB VAL A 41 3.239 4.502 7.258 1.00 0.00 C ATOM 646 CG1 VAL A 41 3.062 4.918 5.799 1.00 0.00 C ATOM 647 CG2 VAL A 41 4.022 5.579 8.009 1.00 0.00 C ATOM 0 H VAL A 41 2.560 2.232 7.904 1.00 0.00 H new ATOM 0 HA VAL A 41 1.842 4.979 8.801 1.00 0.00 H new ATOM 0 HB VAL A 41 3.781 3.557 7.237 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.040 5.083 5.346 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.539 4.130 5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.480 5.839 5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.962 5.772 7.492 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.434 6.496 8.047 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.229 5.238 9.023 1.00 0.00 H new ATOM 657 N VAL A 42 0.314 3.472 6.289 1.00 0.00 N ATOM 658 CA VAL A 42 -0.921 3.582 5.440 1.00 0.00 C ATOM 659 C VAL A 42 -2.132 3.755 6.370 1.00 0.00 C ATOM 660 O VAL A 42 -2.898 4.688 6.198 1.00 0.00 O ATOM 661 CB VAL A 42 -1.069 2.326 4.561 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.371 2.354 3.757 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.095 2.235 3.573 1.00 0.00 C ATOM 0 H VAL A 42 0.856 2.621 6.138 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.852 4.443 4.775 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.076 1.465 5.229 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.442 1.453 3.148 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.219 2.399 4.440 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.380 3.231 3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.020 1.343 2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.101 3.119 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.035 2.178 4.122 1.00 0.00 H new ATOM 673 N ARG A 43 -2.289 2.877 7.335 1.00 0.00 N ATOM 674 CA ARG A 43 -3.420 2.950 8.297 1.00 0.00 C ATOM 675 C ARG A 43 -3.194 4.005 9.400 1.00 0.00 C ATOM 676 O ARG A 43 -4.122 4.295 10.135 1.00 0.00 O ATOM 677 CB ARG A 43 -3.710 1.558 8.872 1.00 0.00 C ATOM 678 CG ARG A 43 -2.469 0.915 9.505 1.00 0.00 C ATOM 679 CD ARG A 43 -2.693 0.641 10.996 1.00 0.00 C ATOM 680 NE ARG A 43 -1.850 1.583 11.785 1.00 0.00 N ATOM 681 CZ ARG A 43 -2.300 2.115 12.892 1.00 0.00 C ATOM 682 NH1 ARG A 43 -3.118 3.136 12.839 1.00 0.00 N ATOM 683 NH2 ARG A 43 -1.927 1.616 14.042 1.00 0.00 N ATOM 0 H ARG A 43 -1.657 2.092 7.494 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.303 3.286 7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.498 1.635 9.621 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.086 0.912 8.079 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.236 -0.018 8.991 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.609 1.573 9.378 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.745 0.771 11.251 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.432 -0.390 11.234 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.912 1.815 11.458 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.403 3.515 11.936 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.470 3.553 13.701 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.291 0.819 14.070 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.272 2.024 14.911 1.00 0.00 H new ATOM 697 N GLU A 44 -2.013 4.579 9.511 1.00 0.00 N ATOM 698 CA GLU A 44 -1.714 5.626 10.540 1.00 0.00 C ATOM 699 C GLU A 44 -2.369 6.912 10.024 1.00 0.00 C ATOM 700 O GLU A 44 -3.003 7.636 10.768 1.00 0.00 O ATOM 701 CB GLU A 44 -0.186 5.770 10.720 1.00 0.00 C ATOM 702 CG GLU A 44 0.333 7.220 10.788 1.00 0.00 C ATOM 703 CD GLU A 44 0.085 7.886 12.152 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.603 7.395 13.144 1.00 0.00 O ATOM 705 OE2 GLU A 44 -0.620 8.883 12.180 1.00 0.00 O ATOM 0 H GLU A 44 -1.221 4.354 8.909 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.107 5.373 11.525 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.106 5.253 11.634 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.311 5.262 9.894 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.402 7.227 10.576 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.151 7.810 10.009 1.00 0.00 H new ATOM 712 N HIS A 45 -2.208 7.167 8.745 1.00 0.00 N ATOM 713 CA HIS A 45 -2.780 8.368 8.074 1.00 0.00 C ATOM 714 C HIS A 45 -4.194 8.083 7.533 1.00 0.00 C ATOM 715 O HIS A 45 -4.888 9.007 7.145 1.00 0.00 O ATOM 716 CB HIS A 45 -1.810 8.705 6.943 1.00 0.00 C ATOM 717 CG HIS A 45 -0.441 8.962 7.519 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.129 10.077 8.283 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.713 8.221 7.459 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.163 9.965 8.643 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.726 8.854 8.168 1.00 0.00 N ATOM 0 H HIS A 45 -1.679 6.561 8.118 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.889 9.202 8.768 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.768 7.883 6.228 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.159 9.583 6.399 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.761 10.840 8.527 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.818 7.282 6.936 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.684 10.692 9.248 1.00 0.00 H new ATOM 729 N ASN A 46 -4.605 6.828 7.508 1.00 0.00 N ATOM 730 CA ASN A 46 -5.946 6.373 7.014 1.00 0.00 C ATOM 731 C ASN A 46 -6.020 6.464 5.479 1.00 0.00 C ATOM 732 O ASN A 46 -7.093 6.551 4.902 1.00 0.00 O ATOM 733 CB ASN A 46 -7.035 7.224 7.667 1.00 0.00 C ATOM 734 CG ASN A 46 -8.370 6.475 7.734 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.245 6.702 6.924 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.587 5.586 8.668 1.00 0.00 N ATOM 0 H ASN A 46 -4.021 6.058 7.833 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.098 5.329 7.287 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.724 7.505 8.673 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.163 8.148 7.103 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.481 5.096 8.708 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.863 5.383 9.357 1.00 0.00 H new ATOM 743 N TYR A 47 -4.884 6.437 4.824 1.00 0.00 N ATOM 744 CA TYR A 47 -4.815 6.513 3.335 1.00 0.00 C ATOM 745 C TYR A 47 -5.208 5.146 2.769 1.00 0.00 C ATOM 746 O TYR A 47 -4.454 4.191 2.837 1.00 0.00 O ATOM 747 CB TYR A 47 -3.395 6.893 2.914 1.00 0.00 C ATOM 748 CG TYR A 47 -3.401 7.558 1.560 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.098 8.756 1.366 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.705 6.968 0.498 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.100 9.365 0.108 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.707 7.576 -0.760 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.405 8.774 -0.955 1.00 0.00 C ATOM 754 OH TYR A 47 -3.407 9.376 -2.195 1.00 0.00 O ATOM 0 H TYR A 47 -3.974 6.363 5.278 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.497 7.271 2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.959 7.565 3.653 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.768 6.002 2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.634 9.209 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.167 6.044 0.651 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.637 10.290 -0.044 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.171 7.123 -1.581 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.877 8.839 -2.820 1.00 0.00 H new