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 18 SER OG : rot -86:sc= -0.297 USER MOD Set 1.2: A 22 ASN : amide:sc= 0.0846 K(o=-0.21,f=-1.6) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 THR OG1 : rot 180:sc= -0.0357 USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0153) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.68 K(o=-1.7,f=-1.1) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.699 USER MOD Single : A 31 SER OG : rot 180:sc= -0.29 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.101 USER MOD Single : A 37 LYS NZ :NH3+ 163:sc= -0.252 (180deg=-0.258) USER MOD Single : A 39 MET CE :methyl -137:sc= -8.57! (180deg=-12.3!) USER MOD Single : A 45 HIS : no HE2:sc= -3.23 X(o=-3.2,f=-3.3) 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 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.750 11.401 0.352 1.00 0.00 N ATOM 21 CA LYS A 2 -0.268 10.829 -0.955 1.00 0.00 C ATOM 22 C LYS A 2 0.705 9.649 -0.802 1.00 0.00 C ATOM 23 O LYS A 2 1.334 9.460 0.225 1.00 0.00 O ATOM 24 CB LYS A 2 0.498 11.893 -1.755 1.00 0.00 C ATOM 25 CG LYS A 2 -0.413 13.034 -2.218 1.00 0.00 C ATOM 26 CD LYS A 2 0.254 13.802 -3.367 1.00 0.00 C ATOM 27 CE LYS A 2 1.460 14.604 -2.858 1.00 0.00 C ATOM 28 NZ LYS A 2 2.726 14.115 -3.486 1.00 0.00 N ATOM 0 HA LYS A 2 -1.175 10.488 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.302 12.298 -1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.964 11.427 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.373 12.635 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.615 13.709 -1.387 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.576 13.103 -4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.468 14.476 -3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.321 15.661 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.529 14.517 -1.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.541 14.550 -3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.782 13.081 -3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.737 14.374 -4.493 1.00 0.00 H new ATOM 42 N LEU A 3 0.835 8.868 -1.851 1.00 0.00 N ATOM 43 CA LEU A 3 1.760 7.693 -1.861 1.00 0.00 C ATOM 44 C LEU A 3 3.185 8.207 -1.607 1.00 0.00 C ATOM 45 O LEU A 3 3.943 7.580 -0.890 1.00 0.00 O ATOM 46 CB LEU A 3 1.703 7.011 -3.233 1.00 0.00 C ATOM 47 CG LEU A 3 1.407 5.519 -3.065 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.012 4.915 -4.413 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.651 4.799 -2.531 1.00 0.00 C ATOM 0 H LEU A 3 0.323 9.003 -2.723 1.00 0.00 H new ATOM 0 HA LEU A 3 1.471 6.975 -1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.932 7.476 -3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.651 7.146 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 3 0.586 5.398 -2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.802 3.853 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.122 5.419 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.830 5.043 -5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.434 3.737 -2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.474 4.926 -3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.930 5.222 -1.566 1.00 0.00 H new ATOM 61 N ASP A 4 3.519 9.339 -2.189 1.00 0.00 N ATOM 62 CA ASP A 4 4.862 9.988 -2.045 1.00 0.00 C ATOM 63 C ASP A 4 5.252 10.152 -0.565 1.00 0.00 C ATOM 64 O ASP A 4 6.302 9.681 -0.158 1.00 0.00 O ATOM 65 CB ASP A 4 4.798 11.359 -2.733 1.00 0.00 C ATOM 66 CG ASP A 4 6.164 11.745 -3.303 1.00 0.00 C ATOM 67 OD1 ASP A 4 6.964 12.282 -2.551 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.379 11.498 -4.479 1.00 0.00 O ATOM 0 H ASP A 4 2.880 9.862 -2.787 1.00 0.00 H new ATOM 0 HA ASP A 4 5.622 9.359 -2.508 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.059 11.335 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.470 12.114 -2.019 1.00 0.00 H new ATOM 73 N GLU A 5 4.428 10.808 0.226 1.00 0.00 N ATOM 74 CA GLU A 5 4.725 11.015 1.673 1.00 0.00 C ATOM 75 C GLU A 5 4.652 9.692 2.441 1.00 0.00 C ATOM 76 O GLU A 5 5.514 9.416 3.260 1.00 0.00 O ATOM 77 CB GLU A 5 3.772 12.072 2.225 1.00 0.00 C ATOM 78 CG GLU A 5 2.305 11.648 2.227 1.00 0.00 C ATOM 79 CD GLU A 5 1.428 12.903 2.158 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.154 13.361 1.059 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.040 13.394 3.203 1.00 0.00 O ATOM 0 H GLU A 5 3.545 11.214 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 5 5.745 11.378 1.798 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.070 12.317 3.244 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.875 12.983 1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.099 10.997 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.078 11.078 3.128 1.00 0.00 H new ATOM 88 N ILE A 6 3.648 8.889 2.166 1.00 0.00 N ATOM 89 CA ILE A 6 3.466 7.561 2.830 1.00 0.00 C ATOM 90 C ILE A 6 4.676 6.673 2.492 1.00 0.00 C ATOM 91 O ILE A 6 5.080 5.883 3.324 1.00 0.00 O ATOM 92 CB ILE A 6 2.122 6.974 2.363 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.032 7.837 3.014 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.962 5.495 2.747 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.308 7.109 3.125 1.00 0.00 C ATOM 0 H ILE A 6 2.923 9.111 1.483 1.00 0.00 H new ATOM 0 HA ILE A 6 3.427 7.641 3.916 1.00 0.00 H new ATOM 0 HB ILE A 6 2.056 6.995 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.360 8.140 4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.899 8.748 2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.997 5.130 2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.761 4.912 2.289 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.014 5.393 3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.041 7.766 3.592 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.654 6.829 2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.186 6.212 3.732 1.00 0.00 H new ATOM 107 N ALA A 7 5.247 6.810 1.311 1.00 0.00 N ATOM 108 CA ALA A 7 6.437 5.996 0.907 1.00 0.00 C ATOM 109 C ALA A 7 7.640 6.437 1.752 1.00 0.00 C ATOM 110 O ALA A 7 8.432 5.605 2.155 1.00 0.00 O ATOM 111 CB ALA A 7 6.758 6.205 -0.579 1.00 0.00 C ATOM 0 H ALA A 7 4.927 7.467 0.599 1.00 0.00 H new ATOM 0 HA ALA A 7 6.221 4.940 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.626 5.605 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.902 5.901 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.974 7.258 -0.760 1.00 0.00 H new ATOM 117 N ARG A 8 7.764 7.720 2.020 1.00 0.00 N ATOM 118 CA ARG A 8 8.893 8.260 2.841 1.00 0.00 C ATOM 119 C ARG A 8 8.683 7.843 4.300 1.00 0.00 C ATOM 120 O ARG A 8 9.571 7.257 4.894 1.00 0.00 O ATOM 121 CB ARG A 8 8.932 9.787 2.735 1.00 0.00 C ATOM 122 CG ARG A 8 9.489 10.185 1.367 1.00 0.00 C ATOM 123 CD ARG A 8 9.612 11.707 1.279 1.00 0.00 C ATOM 124 NE ARG A 8 10.558 12.060 0.181 1.00 0.00 N ATOM 125 CZ ARG A 8 11.832 12.220 0.424 1.00 0.00 C ATOM 126 NH1 ARG A 8 12.247 13.331 0.977 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.676 11.271 0.108 1.00 0.00 N ATOM 0 H ARG A 8 7.110 8.431 1.693 1.00 0.00 H new ATOM 0 HA ARG A 8 9.839 7.862 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.931 10.198 2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.554 10.202 3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.464 9.723 1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.834 9.818 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.635 12.152 1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.969 12.110 2.227 1.00 0.00 H new ATOM 0 HE ARG A 8 10.207 12.178 -0.769 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.578 14.063 1.215 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.240 13.465 1.170 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.338 10.412 -0.326 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.671 11.391 0.295 1.00 0.00 H new ATOM 141 N LEU A 9 7.525 8.132 4.858 1.00 0.00 N ATOM 142 CA LEU A 9 7.198 7.771 6.270 1.00 0.00 C ATOM 143 C LEU A 9 7.273 6.246 6.445 1.00 0.00 C ATOM 144 O LEU A 9 7.728 5.770 7.470 1.00 0.00 O ATOM 145 CB LEU A 9 5.790 8.287 6.577 1.00 0.00 C ATOM 146 CG LEU A 9 5.875 9.590 7.375 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.948 10.782 6.417 1.00 0.00 C ATOM 148 CD2 LEU A 9 4.631 9.729 8.251 1.00 0.00 C ATOM 0 H LEU A 9 6.773 8.619 4.371 1.00 0.00 H new ATOM 0 HA LEU A 9 7.911 8.223 6.960 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.244 8.454 5.648 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.235 7.539 7.143 1.00 0.00 H new ATOM 0 HG LEU A 9 6.769 9.570 7.999 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.008 11.707 6.991 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.832 10.688 5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.056 10.801 5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.689 10.656 8.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.742 9.745 7.621 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.573 8.884 8.938 1.00 0.00 H new ATOM 160 N ALA A 10 6.846 5.494 5.453 1.00 0.00 N ATOM 161 CA ALA A 10 6.884 3.997 5.504 1.00 0.00 C ATOM 162 C ALA A 10 8.343 3.534 5.345 1.00 0.00 C ATOM 163 O ALA A 10 8.774 2.598 5.993 1.00 0.00 O ATOM 164 CB ALA A 10 6.035 3.437 4.361 1.00 0.00 C ATOM 0 H ALA A 10 6.462 5.870 4.586 1.00 0.00 H new ATOM 0 HA ALA A 10 6.489 3.640 6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.057 2.348 4.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.007 3.782 4.469 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.435 3.782 3.408 1.00 0.00 H new ATOM 170 N GLY A 11 9.088 4.202 4.488 1.00 0.00 N ATOM 171 CA GLY A 11 10.523 3.878 4.232 1.00 0.00 C ATOM 172 C GLY A 11 10.722 3.004 2.992 1.00 0.00 C ATOM 173 O GLY A 11 11.458 2.034 3.051 1.00 0.00 O ATOM 0 H GLY A 11 8.740 4.987 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.084 4.805 4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.936 3.366 5.101 1.00 0.00 H new ATOM 177 N VAL A 12 10.091 3.342 1.896 1.00 0.00 N ATOM 178 CA VAL A 12 10.227 2.557 0.624 1.00 0.00 C ATOM 179 C VAL A 12 10.276 3.517 -0.584 1.00 0.00 C ATOM 180 O VAL A 12 10.859 4.584 -0.482 1.00 0.00 O ATOM 181 CB VAL A 12 9.115 1.490 0.496 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.065 0.573 1.716 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.722 2.097 0.312 1.00 0.00 C ATOM 0 H VAL A 12 9.471 4.149 1.825 1.00 0.00 H new ATOM 0 HA VAL A 12 11.168 2.007 0.645 1.00 0.00 H new ATOM 0 HB VAL A 12 9.377 0.921 -0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.271 -0.162 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.020 0.060 1.825 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.868 1.166 2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.985 1.298 0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.482 2.724 1.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.706 2.702 -0.594 1.00 0.00 H new ATOM 193 N SER A 13 9.687 3.161 -1.705 1.00 0.00 N ATOM 194 CA SER A 13 9.680 4.022 -2.925 1.00 0.00 C ATOM 195 C SER A 13 8.233 4.391 -3.276 1.00 0.00 C ATOM 196 O SER A 13 7.286 3.895 -2.681 1.00 0.00 O ATOM 197 CB SER A 13 10.304 3.270 -4.108 1.00 0.00 C ATOM 198 OG SER A 13 11.461 2.556 -3.689 1.00 0.00 O ATOM 0 H SER A 13 9.195 2.276 -1.823 1.00 0.00 H new ATOM 0 HA SER A 13 10.260 4.923 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.576 2.578 -4.532 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.570 3.975 -4.896 1.00 0.00 H new ATOM 0 HG SER A 13 11.847 2.080 -4.454 1.00 0.00 H new ATOM 204 N ARG A 14 8.081 5.260 -4.249 1.00 0.00 N ATOM 205 CA ARG A 14 6.747 5.736 -4.732 1.00 0.00 C ATOM 206 C ARG A 14 5.789 4.561 -4.990 1.00 0.00 C ATOM 207 O ARG A 14 4.617 4.677 -4.681 1.00 0.00 O ATOM 208 CB ARG A 14 6.944 6.541 -6.022 1.00 0.00 C ATOM 209 CG ARG A 14 6.490 7.990 -5.826 1.00 0.00 C ATOM 210 CD ARG A 14 6.020 8.574 -7.162 1.00 0.00 C ATOM 211 NE ARG A 14 4.529 8.621 -7.185 1.00 0.00 N ATOM 212 CZ ARG A 14 3.840 7.926 -8.049 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.946 8.174 -9.331 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.042 6.989 -7.612 1.00 0.00 N ATOM 0 H ARG A 14 8.867 5.676 -4.749 1.00 0.00 H new ATOM 0 HA ARG A 14 6.300 6.363 -3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.994 6.519 -6.314 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.378 6.083 -6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.681 8.031 -5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.310 8.587 -5.427 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.429 9.575 -7.298 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.388 7.965 -7.987 1.00 0.00 H new ATOM 0 HE ARG A 14 4.038 9.209 -6.511 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.569 8.913 -9.658 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.406 7.628 -10.002 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.965 6.811 -6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.496 6.436 -8.272 1.00 0.00 H new ATOM 228 N THR A 15 6.262 3.463 -5.544 1.00 0.00 N ATOM 229 CA THR A 15 5.385 2.283 -5.822 1.00 0.00 C ATOM 230 C THR A 15 5.479 1.206 -4.736 1.00 0.00 C ATOM 231 O THR A 15 4.479 0.577 -4.445 1.00 0.00 O ATOM 232 CB THR A 15 5.681 1.593 -7.155 1.00 0.00 C ATOM 233 OG1 THR A 15 6.811 2.142 -7.828 1.00 0.00 O ATOM 234 CG2 THR A 15 4.443 1.703 -8.042 1.00 0.00 C ATOM 0 H THR A 15 7.236 3.338 -5.818 1.00 0.00 H new ATOM 0 HA THR A 15 4.386 2.717 -5.850 1.00 0.00 H new ATOM 0 HB THR A 15 5.924 0.551 -6.946 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.954 1.663 -8.671 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.636 1.216 -8.998 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.599 1.218 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.209 2.754 -8.211 1.00 0.00 H new ATOM 242 N THR A 16 6.638 0.983 -4.158 1.00 0.00 N ATOM 243 CA THR A 16 6.800 -0.064 -3.095 1.00 0.00 C ATOM 244 C THR A 16 5.806 0.164 -1.963 1.00 0.00 C ATOM 245 O THR A 16 5.271 -0.788 -1.428 1.00 0.00 O ATOM 246 CB THR A 16 8.205 -0.147 -2.489 1.00 0.00 C ATOM 247 OG1 THR A 16 9.114 0.744 -3.126 1.00 0.00 O ATOM 248 CG2 THR A 16 8.713 -1.588 -2.584 1.00 0.00 C ATOM 0 H THR A 16 7.493 1.492 -4.382 1.00 0.00 H new ATOM 0 HA THR A 16 6.614 -1.008 -3.607 1.00 0.00 H new ATOM 0 HB THR A 16 8.143 0.155 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.998 0.662 -2.710 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.713 -1.651 -2.154 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.040 -2.248 -2.036 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.749 -1.893 -3.630 1.00 0.00 H new ATOM 256 N ALA A 17 5.565 1.402 -1.625 1.00 0.00 N ATOM 257 CA ALA A 17 4.597 1.735 -0.540 1.00 0.00 C ATOM 258 C ALA A 17 3.209 1.374 -1.079 1.00 0.00 C ATOM 259 O ALA A 17 2.395 0.855 -0.336 1.00 0.00 O ATOM 260 CB ALA A 17 4.724 3.213 -0.166 1.00 0.00 C ATOM 0 H ALA A 17 6.006 2.211 -2.063 1.00 0.00 H new ATOM 0 HA ALA A 17 4.788 1.178 0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.014 3.450 0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.737 3.415 0.182 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.511 3.829 -1.040 1.00 0.00 H new ATOM 266 N SER A 18 2.980 1.630 -2.356 1.00 0.00 N ATOM 267 CA SER A 18 1.696 1.322 -3.061 1.00 0.00 C ATOM 268 C SER A 18 1.374 -0.166 -2.888 1.00 0.00 C ATOM 269 O SER A 18 0.216 -0.528 -2.846 1.00 0.00 O ATOM 270 CB SER A 18 1.847 1.600 -4.560 1.00 0.00 C ATOM 271 OG SER A 18 0.568 1.874 -5.120 1.00 0.00 O ATOM 0 H SER A 18 3.676 2.064 -2.962 1.00 0.00 H new ATOM 0 HA SER A 18 0.904 1.942 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.515 2.447 -4.719 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.298 0.741 -5.057 1.00 0.00 H new ATOM 0 HG SER A 18 0.130 1.032 -5.364 1.00 0.00 H new ATOM 277 N TYR A 19 2.383 -1.008 -2.778 1.00 0.00 N ATOM 278 CA TYR A 19 2.190 -2.476 -2.591 1.00 0.00 C ATOM 279 C TYR A 19 1.342 -2.618 -1.333 1.00 0.00 C ATOM 280 O TYR A 19 0.348 -3.319 -1.305 1.00 0.00 O ATOM 281 CB TYR A 19 3.548 -3.128 -2.335 1.00 0.00 C ATOM 282 CG TYR A 19 4.493 -3.008 -3.520 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.129 -2.335 -4.700 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.764 -3.582 -3.430 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.021 -2.236 -5.770 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.659 -3.484 -4.502 1.00 0.00 C ATOM 287 CZ TYR A 19 6.290 -2.811 -5.673 1.00 0.00 C ATOM 288 OH TYR A 19 7.171 -2.714 -6.730 1.00 0.00 O ATOM 0 H TYR A 19 3.361 -0.720 -2.812 1.00 0.00 H new ATOM 0 HA TYR A 19 1.727 -2.941 -3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.008 -2.667 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.401 -4.182 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.148 -1.890 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.057 -4.103 -2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.730 -1.716 -6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.640 -3.930 -4.425 1.00 0.00 H new ATOM 0 HH TYR A 19 8.009 -3.166 -6.500 1.00 0.00 H new ATOM 298 N VAL A 20 1.767 -1.917 -0.310 1.00 0.00 N ATOM 299 CA VAL A 20 1.059 -1.924 0.991 1.00 0.00 C ATOM 300 C VAL A 20 -0.283 -1.171 0.897 1.00 0.00 C ATOM 301 O VAL A 20 -1.283 -1.658 1.392 1.00 0.00 O ATOM 302 CB VAL A 20 1.972 -1.311 2.059 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.177 -0.733 3.233 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.933 -2.385 2.580 1.00 0.00 C ATOM 0 H VAL A 20 2.599 -1.327 -0.332 1.00 0.00 H new ATOM 0 HA VAL A 20 0.825 -2.951 1.270 1.00 0.00 H new ATOM 0 HB VAL A 20 2.524 -0.493 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.865 -0.310 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.508 0.047 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.592 -1.525 3.701 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.584 -1.953 3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.361 -3.205 3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.538 -2.763 1.756 1.00 0.00 H new ATOM 314 N ILE A 21 -0.303 -0.005 0.282 1.00 0.00 N ATOM 315 CA ILE A 21 -1.543 0.822 0.139 1.00 0.00 C ATOM 316 C ILE A 21 -2.621 0.072 -0.654 1.00 0.00 C ATOM 317 O ILE A 21 -3.782 0.063 -0.277 1.00 0.00 O ATOM 318 CB ILE A 21 -1.232 2.138 -0.587 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.046 2.752 -0.004 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.409 3.101 -0.412 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.103 4.277 -0.123 1.00 0.00 C ATOM 0 H ILE A 21 0.523 0.418 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.912 1.028 1.144 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.081 1.949 -1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.125 2.475 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.910 2.324 -0.513 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.192 4.037 -0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.310 2.655 -0.834 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.564 3.297 0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.035 4.641 0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.056 4.562 -1.174 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.741 4.715 0.410 1.00 0.00 H new ATOM 333 N ASN A 22 -2.218 -0.540 -1.743 1.00 0.00 N ATOM 334 CA ASN A 22 -3.131 -1.310 -2.636 1.00 0.00 C ATOM 335 C ASN A 22 -3.440 -2.711 -2.077 1.00 0.00 C ATOM 336 O ASN A 22 -4.367 -3.337 -2.561 1.00 0.00 O ATOM 337 CB ASN A 22 -2.444 -1.494 -3.998 1.00 0.00 C ATOM 338 CG ASN A 22 -2.003 -0.188 -4.684 1.00 0.00 C ATOM 339 OD1 ASN A 22 -1.232 -0.243 -5.623 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.425 0.988 -4.299 1.00 0.00 N ATOM 0 H ASN A 22 -1.248 -0.533 -2.059 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.064 -0.752 -2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.569 -2.130 -3.864 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.125 -2.025 -4.663 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.107 1.828 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.072 1.066 -3.514 1.00 0.00 H new ATOM 347 N GLY A 23 -2.696 -3.208 -1.109 1.00 0.00 N ATOM 348 CA GLY A 23 -2.944 -4.572 -0.542 1.00 0.00 C ATOM 349 C GLY A 23 -2.420 -5.589 -1.565 1.00 0.00 C ATOM 350 O GLY A 23 -3.077 -6.564 -1.880 1.00 0.00 O ATOM 0 H GLY A 23 -1.913 -2.712 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.434 -4.690 0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.007 -4.725 -0.357 1.00 0.00 H new ATOM 354 N LYS A 24 -1.239 -5.326 -2.077 1.00 0.00 N ATOM 355 CA LYS A 24 -0.555 -6.171 -3.095 1.00 0.00 C ATOM 356 C LYS A 24 0.871 -6.579 -2.685 1.00 0.00 C ATOM 357 O LYS A 24 1.557 -7.191 -3.484 1.00 0.00 O ATOM 358 CB LYS A 24 -0.452 -5.288 -4.328 1.00 0.00 C ATOM 359 CG LYS A 24 -1.755 -5.295 -5.134 1.00 0.00 C ATOM 360 CD LYS A 24 -1.633 -4.328 -6.314 1.00 0.00 C ATOM 361 CE LYS A 24 -2.939 -4.299 -7.116 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.133 -2.954 -7.738 1.00 0.00 N ATOM 0 H LYS A 24 -0.695 -4.506 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.115 -7.095 -3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.214 -4.268 -4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.368 -5.634 -4.957 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.965 -6.301 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.590 -5.004 -4.497 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.400 -3.327 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.809 -4.633 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.916 -5.066 -7.890 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.780 -4.531 -6.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.021 -2.947 -8.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.175 -2.230 -6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.338 -2.748 -8.376 1.00 0.00 H new ATOM 376 N ALA A 25 1.318 -6.251 -1.487 1.00 0.00 N ATOM 377 CA ALA A 25 2.696 -6.593 -0.991 1.00 0.00 C ATOM 378 C ALA A 25 3.162 -8.001 -1.396 1.00 0.00 C ATOM 379 O ALA A 25 4.193 -8.120 -2.039 1.00 0.00 O ATOM 380 CB ALA A 25 2.744 -6.451 0.535 1.00 0.00 C ATOM 0 H ALA A 25 0.757 -5.738 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 25 3.382 -5.891 -1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.743 -6.699 0.892 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.504 -5.425 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.019 -7.128 0.986 1.00 0.00 H new ATOM 386 N LYS A 26 2.418 -9.026 -1.032 1.00 0.00 N ATOM 387 CA LYS A 26 2.752 -10.444 -1.363 1.00 0.00 C ATOM 388 C LYS A 26 2.930 -10.611 -2.883 1.00 0.00 C ATOM 389 O LYS A 26 3.853 -11.277 -3.312 1.00 0.00 O ATOM 390 CB LYS A 26 1.625 -11.363 -0.868 1.00 0.00 C ATOM 391 CG LYS A 26 2.140 -12.358 0.178 1.00 0.00 C ATOM 392 CD LYS A 26 1.587 -11.987 1.559 1.00 0.00 C ATOM 393 CE LYS A 26 1.659 -13.189 2.510 1.00 0.00 C ATOM 394 NZ LYS A 26 0.510 -14.120 2.292 1.00 0.00 N ATOM 0 H LYS A 26 1.556 -8.925 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 26 3.686 -10.713 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.824 -10.761 -0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.198 -11.906 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.834 -13.370 -0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.230 -12.349 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.156 -11.154 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.554 -11.652 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.597 -13.722 2.356 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.657 -12.840 3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.585 -14.923 2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.383 -13.615 2.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.528 -14.470 1.313 1.00 0.00 H new ATOM 408 N GLN A 27 2.054 -10.003 -3.661 1.00 0.00 N ATOM 409 CA GLN A 27 2.095 -10.062 -5.163 1.00 0.00 C ATOM 410 C GLN A 27 3.472 -9.637 -5.680 1.00 0.00 C ATOM 411 O GLN A 27 4.020 -10.247 -6.580 1.00 0.00 O ATOM 412 CB GLN A 27 1.136 -9.046 -5.805 1.00 0.00 C ATOM 413 CG GLN A 27 -0.280 -9.111 -5.228 1.00 0.00 C ATOM 414 CD GLN A 27 -1.324 -8.695 -6.273 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.390 -9.273 -6.322 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.093 -7.724 -7.119 1.00 0.00 N ATOM 0 H GLN A 27 1.281 -9.446 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 27 1.834 -11.089 -5.419 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.534 -8.041 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.093 -9.224 -6.879 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.489 -10.124 -4.884 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.352 -8.458 -4.358 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.203 -7.226 -7.093 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.803 -7.465 -7.804 1.00 0.00 H new ATOM 425 N TYR A 28 3.993 -8.580 -5.106 1.00 0.00 N ATOM 426 CA TYR A 28 5.308 -8.014 -5.490 1.00 0.00 C ATOM 427 C TYR A 28 6.424 -8.770 -4.756 1.00 0.00 C ATOM 428 O TYR A 28 6.761 -9.860 -5.184 1.00 0.00 O ATOM 429 CB TYR A 28 5.186 -6.520 -5.151 1.00 0.00 C ATOM 430 CG TYR A 28 4.080 -5.879 -5.965 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.080 -5.978 -7.362 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.055 -5.177 -5.322 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.063 -5.380 -8.114 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.038 -4.579 -6.074 1.00 0.00 C ATOM 435 CZ TYR A 28 2.041 -4.679 -7.468 1.00 0.00 C ATOM 436 OH TYR A 28 1.035 -4.082 -8.200 1.00 0.00 O ATOM 0 H TYR A 28 3.532 -8.070 -4.353 1.00 0.00 H new ATOM 0 HA TYR A 28 5.571 -8.121 -6.542 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.980 -6.398 -4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.132 -6.017 -5.352 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.870 -6.519 -7.862 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.049 -5.097 -4.245 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.068 -5.460 -9.191 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.247 -4.038 -5.575 1.00 0.00 H new ATOM 0 HH TYR A 28 0.884 -4.590 -9.024 1.00 0.00 H new ATOM 446 N ARG A 29 6.978 -8.233 -3.690 1.00 0.00 N ATOM 447 CA ARG A 29 8.066 -8.912 -2.916 1.00 0.00 C ATOM 448 C ARG A 29 8.236 -8.308 -1.511 1.00 0.00 C ATOM 449 O ARG A 29 9.334 -8.207 -0.987 1.00 0.00 O ATOM 450 CB ARG A 29 9.382 -8.893 -3.713 1.00 0.00 C ATOM 451 CG ARG A 29 9.539 -10.197 -4.497 1.00 0.00 C ATOM 452 CD ARG A 29 11.018 -10.469 -4.786 1.00 0.00 C ATOM 453 NE ARG A 29 11.149 -11.788 -5.468 1.00 0.00 N ATOM 454 CZ ARG A 29 11.210 -12.894 -4.772 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.101 -13.501 -4.433 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.374 -13.374 -4.420 1.00 0.00 N ATOM 0 H ARG A 29 6.710 -7.323 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 29 7.776 -9.952 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.390 -8.045 -4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.225 -8.763 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.114 -11.024 -3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.984 -10.136 -5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.430 -9.679 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.589 -10.468 -3.857 1.00 0.00 H new ATOM 0 HE ARG A 29 11.191 -11.829 -6.486 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.201 -13.111 -4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.137 -14.364 -3.890 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.229 -12.886 -4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.427 -14.236 -3.877 1.00 0.00 H new ATOM 470 N VAL A 30 7.142 -7.922 -0.902 1.00 0.00 N ATOM 471 CA VAL A 30 7.155 -7.329 0.471 1.00 0.00 C ATOM 472 C VAL A 30 6.120 -8.075 1.343 1.00 0.00 C ATOM 473 O VAL A 30 5.462 -7.482 2.176 1.00 0.00 O ATOM 474 CB VAL A 30 6.908 -5.804 0.382 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.575 -5.169 -0.836 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.434 -5.434 0.260 1.00 0.00 C ATOM 0 H VAL A 30 6.212 -7.996 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 30 8.127 -7.452 0.948 1.00 0.00 H new ATOM 0 HB VAL A 30 7.330 -5.432 1.316 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.368 -4.099 -0.847 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.652 -5.330 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.182 -5.624 -1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.335 -4.350 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.019 -5.885 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.893 -5.802 1.132 1.00 0.00 H new ATOM 486 N SER A 31 5.998 -9.372 1.123 1.00 0.00 N ATOM 487 CA SER A 31 5.066 -10.322 1.823 1.00 0.00 C ATOM 488 C SER A 31 4.705 -9.949 3.273 1.00 0.00 C ATOM 489 O SER A 31 3.561 -10.090 3.670 1.00 0.00 O ATOM 490 CB SER A 31 5.691 -11.721 1.748 1.00 0.00 C ATOM 491 OG SER A 31 4.763 -12.712 2.176 1.00 0.00 O ATOM 0 H SER A 31 6.564 -9.845 0.419 1.00 0.00 H new ATOM 0 HA SER A 31 4.107 -10.276 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.007 -11.929 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.584 -11.759 2.371 1.00 0.00 H new ATOM 0 HG SER A 31 5.180 -13.597 2.119 1.00 0.00 H new ATOM 497 N ASP A 32 5.664 -9.481 4.029 1.00 0.00 N ATOM 498 CA ASP A 32 5.444 -9.075 5.455 1.00 0.00 C ATOM 499 C ASP A 32 6.399 -7.953 5.880 1.00 0.00 C ATOM 500 O ASP A 32 5.976 -7.012 6.525 1.00 0.00 O ATOM 501 CB ASP A 32 5.618 -10.274 6.389 1.00 0.00 C ATOM 502 CG ASP A 32 4.440 -10.340 7.369 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.486 -9.649 8.375 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.505 -11.077 7.101 1.00 0.00 O ATOM 0 H ASP A 32 6.624 -9.359 3.707 1.00 0.00 H new ATOM 0 HA ASP A 32 4.423 -8.702 5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.673 -11.195 5.808 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.556 -10.187 6.938 1.00 0.00 H new ATOM 509 N LYS A 33 7.655 -8.076 5.515 1.00 0.00 N ATOM 510 CA LYS A 33 8.751 -7.101 5.823 1.00 0.00 C ATOM 511 C LYS A 33 8.265 -5.647 5.725 1.00 0.00 C ATOM 512 O LYS A 33 8.345 -4.912 6.695 1.00 0.00 O ATOM 513 CB LYS A 33 9.876 -7.321 4.812 1.00 0.00 C ATOM 514 CG LYS A 33 10.495 -8.717 4.951 1.00 0.00 C ATOM 515 CD LYS A 33 10.360 -9.481 3.628 1.00 0.00 C ATOM 516 CE LYS A 33 11.656 -9.367 2.817 1.00 0.00 C ATOM 517 NZ LYS A 33 11.434 -9.847 1.420 1.00 0.00 N ATOM 0 H LYS A 33 7.984 -8.876 4.975 1.00 0.00 H new ATOM 0 HA LYS A 33 9.093 -7.268 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.488 -7.193 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.648 -6.564 4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.546 -8.633 5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.999 -9.267 5.751 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.137 -10.529 3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.525 -9.081 3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.995 -8.331 2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.443 -9.954 3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.319 -9.765 0.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.131 -10.842 1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.697 -9.269 0.967 1.00 0.00 H new ATOM 531 N THR A 34 7.764 -5.248 4.575 1.00 0.00 N ATOM 532 CA THR A 34 7.254 -3.857 4.383 1.00 0.00 C ATOM 533 C THR A 34 5.786 -3.782 4.814 1.00 0.00 C ATOM 534 O THR A 34 5.325 -2.692 5.073 1.00 0.00 O ATOM 535 CB THR A 34 7.443 -3.380 2.931 1.00 0.00 C ATOM 536 OG1 THR A 34 8.269 -2.226 2.934 1.00 0.00 O ATOM 537 CG2 THR A 34 6.120 -3.035 2.228 1.00 0.00 C ATOM 0 H THR A 34 7.688 -5.843 3.750 1.00 0.00 H new ATOM 0 HA THR A 34 7.836 -3.183 5.011 1.00 0.00 H new ATOM 0 HB THR A 34 7.897 -4.203 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.894 -2.269 2.180 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.324 -2.706 1.209 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.480 -3.917 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.616 -2.237 2.773 1.00 0.00 H new ATOM 545 N VAL A 35 5.059 -4.877 4.895 1.00 0.00 N ATOM 546 CA VAL A 35 3.627 -4.837 5.315 1.00 0.00 C ATOM 547 C VAL A 35 3.579 -4.100 6.656 1.00 0.00 C ATOM 548 O VAL A 35 3.117 -2.983 6.696 1.00 0.00 O ATOM 549 CB VAL A 35 3.084 -6.273 5.399 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.598 -6.296 5.740 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.234 -6.934 4.036 1.00 0.00 C ATOM 0 H VAL A 35 5.410 -5.811 4.682 1.00 0.00 H new ATOM 0 HA VAL A 35 2.995 -4.310 4.601 1.00 0.00 H new ATOM 0 HB VAL A 35 3.644 -6.792 6.177 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.252 -7.328 5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.438 -5.813 6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.040 -5.763 4.970 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.852 -7.954 4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.670 -6.369 3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.287 -6.953 3.755 1.00 0.00 H new ATOM 561 N GLU A 36 4.052 -4.678 7.726 1.00 0.00 N ATOM 562 CA GLU A 36 4.028 -3.973 9.052 1.00 0.00 C ATOM 563 C GLU A 36 4.735 -2.598 8.988 1.00 0.00 C ATOM 564 O GLU A 36 4.299 -1.649 9.619 1.00 0.00 O ATOM 565 CB GLU A 36 4.667 -4.872 10.120 1.00 0.00 C ATOM 566 CG GLU A 36 6.124 -5.215 9.762 1.00 0.00 C ATOM 567 CD GLU A 36 6.507 -6.604 10.286 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.637 -6.745 11.492 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.672 -7.505 9.476 1.00 0.00 O ATOM 0 H GLU A 36 4.458 -5.614 7.745 1.00 0.00 H new ATOM 0 HA GLU A 36 2.989 -3.779 9.319 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.636 -4.370 11.087 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.089 -5.791 10.219 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.254 -5.182 8.680 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.792 -4.466 10.186 1.00 0.00 H new ATOM 576 N LYS A 37 5.807 -2.507 8.233 1.00 0.00 N ATOM 577 CA LYS A 37 6.626 -1.259 8.048 1.00 0.00 C ATOM 578 C LYS A 37 5.856 -0.105 7.377 1.00 0.00 C ATOM 579 O LYS A 37 5.824 1.010 7.866 1.00 0.00 O ATOM 580 CB LYS A 37 7.784 -1.641 7.117 1.00 0.00 C ATOM 581 CG LYS A 37 8.973 -0.694 7.264 1.00 0.00 C ATOM 582 CD LYS A 37 10.119 -1.205 6.387 1.00 0.00 C ATOM 583 CE LYS A 37 11.355 -0.320 6.583 1.00 0.00 C ATOM 584 NZ LYS A 37 11.649 0.436 5.333 1.00 0.00 N ATOM 0 H LYS A 37 6.169 -3.300 7.704 1.00 0.00 H new ATOM 0 HA LYS A 37 6.936 -0.906 9.032 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.103 -2.660 7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.437 -1.630 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.691 0.316 6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.289 -0.643 8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.355 -2.237 6.645 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.818 -1.199 5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.187 0.375 7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.213 -0.935 6.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.287 1.228 5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.103 -0.196 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.762 0.805 4.933 1.00 0.00 H new ATOM 598 N VAL A 38 5.273 -0.411 6.248 1.00 0.00 N ATOM 599 CA VAL A 38 4.492 0.537 5.397 1.00 0.00 C ATOM 600 C VAL A 38 2.992 0.564 5.732 1.00 0.00 C ATOM 601 O VAL A 38 2.383 1.616 5.609 1.00 0.00 O ATOM 602 CB VAL A 38 4.723 0.060 3.951 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.957 0.874 2.912 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.212 0.092 3.593 1.00 0.00 C ATOM 0 H VAL A 38 5.312 -1.352 5.855 1.00 0.00 H new ATOM 0 HA VAL A 38 4.827 1.561 5.564 1.00 0.00 H new ATOM 0 HB VAL A 38 4.344 -0.962 3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.167 0.483 1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.888 0.804 3.111 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.269 1.917 2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.347 -0.250 2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.587 1.111 3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.763 -0.562 4.269 1.00 0.00 H new ATOM 614 N MET A 39 2.403 -0.548 6.130 1.00 0.00 N ATOM 615 CA MET A 39 0.938 -0.593 6.456 1.00 0.00 C ATOM 616 C MET A 39 0.600 0.275 7.666 1.00 0.00 C ATOM 617 O MET A 39 -0.437 0.916 7.658 1.00 0.00 O ATOM 618 CB MET A 39 0.437 -2.019 6.718 1.00 0.00 C ATOM 619 CG MET A 39 0.708 -2.975 5.547 1.00 0.00 C ATOM 620 SD MET A 39 -0.781 -3.196 4.541 1.00 0.00 S ATOM 621 CE MET A 39 0.002 -4.132 3.205 1.00 0.00 C ATOM 0 H MET A 39 2.887 -1.439 6.243 1.00 0.00 H new ATOM 0 HA MET A 39 0.432 -0.201 5.574 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.917 -2.408 7.616 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.634 -1.991 6.917 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.515 -2.581 4.929 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.041 -3.940 5.929 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.362 -3.768 2.244 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.083 -4.003 3.256 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.243 -5.189 3.309 1.00 0.00 H new ATOM 631 N ALA A 40 1.452 0.295 8.666 1.00 0.00 N ATOM 632 CA ALA A 40 1.222 1.118 9.892 1.00 0.00 C ATOM 633 C ALA A 40 1.080 2.595 9.496 1.00 0.00 C ATOM 634 O ALA A 40 0.328 3.312 10.126 1.00 0.00 O ATOM 635 CB ALA A 40 2.407 0.967 10.853 1.00 0.00 C ATOM 0 H ALA A 40 2.320 -0.241 8.680 1.00 0.00 H new ATOM 0 HA ALA A 40 0.311 0.777 10.385 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.232 1.570 11.744 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.513 -0.080 11.138 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.320 1.303 10.361 1.00 0.00 H new ATOM 641 N VAL A 41 1.783 3.027 8.468 1.00 0.00 N ATOM 642 CA VAL A 41 1.728 4.436 7.983 1.00 0.00 C ATOM 643 C VAL A 41 0.421 4.639 7.200 1.00 0.00 C ATOM 644 O VAL A 41 -0.309 5.572 7.472 1.00 0.00 O ATOM 645 CB VAL A 41 3.030 4.681 7.190 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.807 5.048 5.726 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.839 5.783 7.875 1.00 0.00 C ATOM 0 H VAL A 41 2.414 2.431 7.931 1.00 0.00 H new ATOM 0 HA VAL A 41 1.694 5.181 8.778 1.00 0.00 H new ATOM 0 HB VAL A 41 3.572 3.735 7.188 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.770 5.204 5.239 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.274 4.240 5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.218 5.963 5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.759 5.959 7.318 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.252 6.701 7.904 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.084 5.476 8.892 1.00 0.00 H new ATOM 657 N VAL A 42 0.110 3.786 6.249 1.00 0.00 N ATOM 658 CA VAL A 42 -1.154 3.930 5.457 1.00 0.00 C ATOM 659 C VAL A 42 -2.352 3.937 6.416 1.00 0.00 C ATOM 660 O VAL A 42 -3.254 4.735 6.248 1.00 0.00 O ATOM 661 CB VAL A 42 -1.277 2.789 4.434 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.569 2.924 3.621 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.089 2.827 3.469 1.00 0.00 C ATOM 0 H VAL A 42 0.687 2.987 5.986 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.135 4.871 4.906 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.291 1.846 4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.635 2.106 2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.427 2.888 4.292 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.566 3.875 3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.181 2.016 2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.077 3.782 2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.839 2.710 4.029 1.00 0.00 H new ATOM 673 N ARG A 43 -2.352 3.062 7.398 1.00 0.00 N ATOM 674 CA ARG A 43 -3.460 2.983 8.382 1.00 0.00 C ATOM 675 C ARG A 43 -3.378 4.096 9.438 1.00 0.00 C ATOM 676 O ARG A 43 -4.413 4.619 9.812 1.00 0.00 O ATOM 677 CB ARG A 43 -3.457 1.598 9.034 1.00 0.00 C ATOM 678 CG ARG A 43 -4.261 0.595 8.198 1.00 0.00 C ATOM 679 CD ARG A 43 -5.109 -0.291 9.119 1.00 0.00 C ATOM 680 NE ARG A 43 -5.655 -1.460 8.365 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.161 -2.476 9.014 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.380 -3.459 9.385 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.441 -2.500 9.286 1.00 0.00 N ATOM 0 H ARG A 43 -1.605 2.385 7.554 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.402 3.132 7.854 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.431 1.246 9.143 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.880 1.663 10.036 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.904 1.126 7.497 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.585 -0.022 7.606 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.503 -0.641 9.955 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.928 0.292 9.541 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.633 -1.465 7.345 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.384 -3.429 9.167 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.768 -4.255 9.892 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.039 -1.728 8.992 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.840 -3.291 9.792 1.00 0.00 H new ATOM 697 N GLU A 44 -2.203 4.465 9.905 1.00 0.00 N ATOM 698 CA GLU A 44 -2.091 5.557 10.932 1.00 0.00 C ATOM 699 C GLU A 44 -2.586 6.874 10.327 1.00 0.00 C ATOM 700 O GLU A 44 -3.229 7.659 11.002 1.00 0.00 O ATOM 701 CB GLU A 44 -0.676 5.703 11.518 1.00 0.00 C ATOM 702 CG GLU A 44 0.293 6.402 10.558 1.00 0.00 C ATOM 703 CD GLU A 44 1.715 6.412 11.133 1.00 0.00 C ATOM 704 OE1 GLU A 44 2.359 5.373 11.114 1.00 0.00 O ATOM 705 OE2 GLU A 44 2.142 7.462 11.583 1.00 0.00 O ATOM 0 H GLU A 44 -1.314 4.055 9.618 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.723 5.281 11.776 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.729 6.268 12.449 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.286 4.716 11.766 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.289 5.892 9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.039 7.425 10.379 1.00 0.00 H new ATOM 712 N HIS A 45 -2.298 7.095 9.066 1.00 0.00 N ATOM 713 CA HIS A 45 -2.729 8.324 8.349 1.00 0.00 C ATOM 714 C HIS A 45 -4.133 8.101 7.756 1.00 0.00 C ATOM 715 O HIS A 45 -4.801 9.059 7.409 1.00 0.00 O ATOM 716 CB HIS A 45 -1.685 8.580 7.266 1.00 0.00 C ATOM 717 CG HIS A 45 -0.374 8.903 7.933 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.139 10.073 8.640 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.790 8.184 8.019 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.119 10.012 9.111 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.732 8.882 8.762 1.00 0.00 N ATOM 0 H HIS A 45 -1.762 6.446 8.490 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.796 9.189 9.008 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.579 7.703 6.627 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.998 9.405 6.626 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.799 10.839 8.777 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.951 7.214 7.573 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.579 10.789 9.703 1.00 0.00 H new ATOM 729 N ASN A 46 -4.566 6.857 7.647 1.00 0.00 N ATOM 730 CA ASN A 46 -5.902 6.455 7.098 1.00 0.00 C ATOM 731 C ASN A 46 -5.994 6.820 5.612 1.00 0.00 C ATOM 732 O ASN A 46 -7.012 7.281 5.118 1.00 0.00 O ATOM 733 CB ASN A 46 -6.997 7.145 7.906 1.00 0.00 C ATOM 734 CG ASN A 46 -8.331 6.393 7.808 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.509 5.366 8.433 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.291 6.852 7.050 1.00 0.00 N ATOM 0 H ASN A 46 -4.002 6.058 7.938 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.030 5.376 7.181 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.692 7.211 8.950 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.127 8.166 7.546 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.176 6.350 6.988 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.155 7.713 6.520 1.00 0.00 H new ATOM 743 N TYR A 47 -4.911 6.602 4.913 1.00 0.00 N ATOM 744 CA TYR A 47 -4.830 6.899 3.452 1.00 0.00 C ATOM 745 C TYR A 47 -5.546 5.809 2.644 1.00 0.00 C ATOM 746 O TYR A 47 -5.254 4.630 2.769 1.00 0.00 O ATOM 747 CB TYR A 47 -3.361 7.001 3.030 1.00 0.00 C ATOM 748 CG TYR A 47 -3.239 7.360 1.565 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.900 8.484 1.056 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.462 6.562 0.718 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.784 8.809 -0.300 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.344 6.887 -0.638 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.006 8.010 -1.147 1.00 0.00 C ATOM 754 OH TYR A 47 -2.886 8.330 -2.485 1.00 0.00 O ATOM 0 H TYR A 47 -4.052 6.218 5.308 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.324 7.850 3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.857 7.754 3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.859 6.052 3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.499 9.100 1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.953 5.694 1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.294 9.676 -0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.743 6.272 -1.291 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.310 7.673 -2.928 1.00 0.00 H new