USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.3! C(o=-2.3!,f=-2.9!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -7.07! C(o=-7.1!,f=-9.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.938 3.201 6.778 1.00 0.00 N ATOM 2 CA ALA A 1 -1.634 1.748 6.847 1.00 0.00 C ATOM 3 C ALA A 1 -2.547 0.954 5.920 1.00 0.00 C ATOM 4 O ALA A 1 -3.575 0.426 6.346 1.00 0.00 O ATOM 5 CB ALA A 1 -1.770 1.248 8.278 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.303 3.719 7.418 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.799 3.539 5.804 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.925 3.363 7.063 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.605 1.600 6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.545 0.182 8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.074 1.788 8.920 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.789 1.415 8.627 1.00 0.00 H new ATOM 13 N VAL A 2 -2.164 0.876 4.646 1.00 0.00 N ATOM 14 CA VAL A 2 -2.940 0.150 3.644 1.00 0.00 C ATOM 15 C VAL A 2 -4.434 0.446 3.762 1.00 0.00 C ATOM 16 O VAL A 2 -5.272 -0.398 3.444 1.00 0.00 O ATOM 17 CB VAL A 2 -2.709 -1.374 3.743 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.275 -1.930 5.042 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.317 -2.084 2.543 1.00 0.00 C ATOM 0 H VAL A 2 -1.315 1.310 4.283 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.591 0.498 2.672 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.634 -1.554 3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.098 -3.005 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.786 -1.448 5.888 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.347 -1.736 5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.145 -3.157 2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.389 -1.890 2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.853 -1.715 1.628 1.00 0.00 H new ATOM 29 N TYR A 3 -4.759 1.650 4.221 1.00 0.00 N ATOM 30 CA TYR A 3 -6.150 2.057 4.378 1.00 0.00 C ATOM 31 C TYR A 3 -6.667 2.709 3.101 1.00 0.00 C ATOM 32 O TYR A 3 -7.775 2.419 2.647 1.00 0.00 O ATOM 33 CB TYR A 3 -6.294 3.022 5.558 1.00 0.00 C ATOM 34 CG TYR A 3 -6.887 2.384 6.793 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.085 1.709 7.705 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.251 2.455 7.049 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.623 1.123 8.834 1.00 0.00 C ATOM 38 CE2 TYR A 3 -8.798 1.874 8.176 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.980 1.209 9.065 1.00 0.00 C ATOM 40 OH TYR A 3 -8.521 0.628 10.189 1.00 0.00 O ATOM 0 H TYR A 3 -4.078 2.360 4.491 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.746 1.166 4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.314 3.429 5.805 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.921 3.861 5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.022 1.641 7.528 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.895 2.974 6.354 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.985 0.601 9.532 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.860 1.940 8.360 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.489 0.781 10.203 1.00 0.00 H new ATOM 50 N TYR A 4 -5.855 3.587 2.522 1.00 0.00 N ATOM 51 CA TYR A 4 -6.225 4.276 1.292 1.00 0.00 C ATOM 52 C TYR A 4 -5.590 3.598 0.081 1.00 0.00 C ATOM 53 O TYR A 4 -5.353 4.234 -0.946 1.00 0.00 O ATOM 54 CB TYR A 4 -5.793 5.743 1.355 1.00 0.00 C ATOM 55 CG TYR A 4 -6.722 6.614 2.171 1.00 0.00 C ATOM 56 CD1 TYR A 4 -7.979 6.960 1.693 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.341 7.088 3.420 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.831 7.756 2.437 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.187 7.884 4.170 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.430 8.215 3.674 1.00 0.00 C ATOM 61 OH TYR A 4 -9.275 9.007 4.416 1.00 0.00 O ATOM 0 H TYR A 4 -4.936 3.838 2.885 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.309 4.229 1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.790 5.800 1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.734 6.139 0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.296 6.602 0.725 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.368 6.831 3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.805 8.017 2.051 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.876 8.245 5.139 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.842 9.244 5.262 1.00 0.00 H new ATOM 71 N CYS A 5 -5.317 2.303 0.211 1.00 0.00 N ATOM 72 CA CYS A 5 -4.711 1.534 -0.869 1.00 0.00 C ATOM 73 C CYS A 5 -5.724 1.263 -1.978 1.00 0.00 C ATOM 74 O CYS A 5 -6.117 0.120 -2.210 1.00 0.00 O ATOM 75 CB CYS A 5 -4.155 0.215 -0.328 1.00 0.00 C ATOM 76 SG CYS A 5 -3.401 -0.856 -1.595 1.00 0.00 S ATOM 0 H CYS A 5 -5.507 1.764 1.056 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.893 2.119 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.409 0.435 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.961 -0.332 0.161 1.00 0.00 H new ATOM 81 N ILE A 6 -6.145 2.325 -2.659 1.00 0.00 N ATOM 82 CA ILE A 6 -7.112 2.205 -3.743 1.00 0.00 C ATOM 83 C ILE A 6 -6.581 1.322 -4.869 1.00 0.00 C ATOM 84 O ILE A 6 -7.354 0.762 -5.646 1.00 0.00 O ATOM 85 CB ILE A 6 -7.482 3.585 -4.320 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.229 4.303 -4.827 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.194 4.425 -3.271 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.914 4.016 -6.279 1.00 0.00 C ATOM 0 H ILE A 6 -5.831 3.278 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.003 1.744 -3.317 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.160 3.441 -5.161 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.358 5.377 -4.697 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.378 4.008 -4.214 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.449 5.397 -3.694 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.105 3.917 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.539 4.564 -2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.014 4.558 -6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.753 2.946 -6.412 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.748 4.337 -6.903 1.00 0.00 H new ATOM 100 N LEU A 7 -5.259 1.202 -4.953 1.00 0.00 N ATOM 101 CA LEU A 7 -4.629 0.388 -5.987 1.00 0.00 C ATOM 102 C LEU A 7 -5.178 -1.040 -5.971 1.00 0.00 C ATOM 103 O LEU A 7 -5.377 -1.623 -4.906 1.00 0.00 O ATOM 104 CB LEU A 7 -3.112 0.364 -5.791 1.00 0.00 C ATOM 105 CG LEU A 7 -2.291 0.331 -7.081 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.000 1.115 -6.913 1.00 0.00 C ATOM 107 CD2 LEU A 7 -1.996 -1.105 -7.488 1.00 0.00 C ATOM 0 H LEU A 7 -4.604 1.658 -4.318 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.859 0.835 -6.954 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.822 1.244 -5.216 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.853 -0.508 -5.191 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.875 0.800 -7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.430 1.080 -7.841 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.233 2.152 -6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.410 0.677 -6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.411 -1.110 -8.408 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.432 -1.599 -6.697 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.933 -1.637 -7.651 1.00 0.00 H new ATOM 119 N PRO A 8 -5.430 -1.623 -7.157 1.00 0.00 N ATOM 120 CA PRO A 8 -5.958 -2.985 -7.270 1.00 0.00 C ATOM 121 C PRO A 8 -4.899 -4.044 -6.981 1.00 0.00 C ATOM 122 O PRO A 8 -4.232 -4.534 -7.893 1.00 0.00 O ATOM 123 CB PRO A 8 -6.410 -3.065 -8.727 1.00 0.00 C ATOM 124 CG PRO A 8 -5.516 -2.117 -9.448 1.00 0.00 C ATOM 125 CD PRO A 8 -5.223 -1.001 -8.481 1.00 0.00 C ATOM 0 HA PRO A 8 -6.753 -3.177 -6.550 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.312 -4.078 -9.118 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.457 -2.782 -8.834 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.597 -2.611 -9.763 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.997 -1.736 -10.349 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.204 -0.630 -8.594 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.890 -0.153 -8.634 1.00 0.00 H new ATOM 133 N LYS A 9 -4.750 -4.393 -5.707 1.00 0.00 N ATOM 134 CA LYS A 9 -3.771 -5.395 -5.299 1.00 0.00 C ATOM 135 C LYS A 9 -2.361 -4.974 -5.701 1.00 0.00 C ATOM 136 O LYS A 9 -1.720 -5.620 -6.531 1.00 0.00 O ATOM 137 CB LYS A 9 -4.111 -6.751 -5.920 1.00 0.00 C ATOM 138 CG LYS A 9 -5.271 -7.460 -5.239 1.00 0.00 C ATOM 139 CD LYS A 9 -5.049 -8.961 -5.180 1.00 0.00 C ATOM 140 CE LYS A 9 -6.048 -9.636 -4.254 1.00 0.00 C ATOM 141 NZ LYS A 9 -7.239 -10.138 -4.993 1.00 0.00 N ATOM 0 H LYS A 9 -5.294 -3.997 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.807 -5.482 -4.213 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.352 -6.608 -6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.230 -7.391 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.395 -7.070 -4.229 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.195 -7.249 -5.778 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.137 -9.383 -6.181 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.036 -9.167 -4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.563 -10.466 -3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.367 -8.930 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.896 -10.591 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.717 -9.343 -5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.938 -10.831 -5.707 1.00 0.00 H new ATOM 155 N CYS A 10 -1.882 -3.886 -5.107 1.00 0.00 N ATOM 156 CA CYS A 10 -0.548 -3.378 -5.402 1.00 0.00 C ATOM 157 C CYS A 10 0.516 -4.412 -5.054 1.00 0.00 C ATOM 158 O CYS A 10 1.491 -4.587 -5.786 1.00 0.00 O ATOM 159 CB CYS A 10 -0.291 -2.083 -4.629 1.00 0.00 C ATOM 160 SG CYS A 10 -0.304 -2.285 -2.819 1.00 0.00 S ATOM 0 H CYS A 10 -2.398 -3.339 -4.418 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.492 -3.172 -6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.674 -1.677 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.047 -1.349 -4.908 1.00 0.00 H new ATOM 165 N ALA A 11 0.324 -5.096 -3.930 1.00 0.00 N ATOM 166 CA ALA A 11 1.268 -6.115 -3.484 1.00 0.00 C ATOM 167 C ALA A 11 0.539 -7.306 -2.871 1.00 0.00 C ATOM 168 O ALA A 11 0.831 -8.458 -3.190 1.00 0.00 O ATOM 169 CB ALA A 11 2.249 -5.523 -2.485 1.00 0.00 C ATOM 0 H ALA A 11 -0.476 -4.963 -3.312 1.00 0.00 H new ATOM 0 HA ALA A 11 1.822 -6.469 -4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.948 -6.294 -2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.800 -4.709 -2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.704 -5.141 -1.622 1.00 0.00 H new ATOM 175 N ALA A 12 -0.414 -7.019 -1.988 1.00 0.00 N ATOM 176 CA ALA A 12 -1.186 -8.066 -1.329 1.00 0.00 C ATOM 177 C ALA A 12 -0.290 -8.962 -0.481 1.00 0.00 C ATOM 178 O ALA A 12 -0.038 -10.115 -0.830 1.00 0.00 O ATOM 179 CB ALA A 12 -1.941 -8.892 -2.359 1.00 0.00 C ATOM 0 H ALA A 12 -0.669 -6.070 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.906 -7.587 -0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.513 -9.670 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.620 -8.247 -2.916 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.232 -9.352 -3.047 1.00 0.00 H new ATOM 185 N ALA A 13 0.188 -8.424 0.637 1.00 0.00 N ATOM 186 CA ALA A 13 1.056 -9.175 1.536 1.00 0.00 C ATOM 187 C ALA A 13 0.965 -8.639 2.962 1.00 0.00 C ATOM 188 O ALA A 13 1.902 -8.780 3.748 1.00 0.00 O ATOM 189 CB ALA A 13 2.494 -9.127 1.045 1.00 0.00 C ATOM 0 H ALA A 13 -0.011 -7.471 0.941 1.00 0.00 H new ATOM 0 HA ALA A 13 0.720 -10.212 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.130 -9.692 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.553 -9.563 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.832 -8.091 1.008 1.00 0.00 H new ATOM 195 N ALA A 14 -0.169 -8.025 3.289 1.00 0.00 N ATOM 196 CA ALA A 14 -0.383 -7.468 4.621 1.00 0.00 C ATOM 197 C ALA A 14 0.732 -6.499 5.006 1.00 0.00 C ATOM 198 O ALA A 14 0.983 -6.266 6.188 1.00 0.00 O ATOM 199 CB ALA A 14 -0.490 -8.584 5.648 1.00 0.00 C ATOM 0 H ALA A 14 -0.954 -7.901 2.650 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.319 -6.910 4.604 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.649 -8.154 6.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.329 -9.232 5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.431 -9.166 5.650 1.00 0.00 H new ATOM 205 N ASN A 15 1.398 -5.934 4.002 1.00 0.00 N ATOM 206 CA ASN A 15 2.481 -4.991 4.242 1.00 0.00 C ATOM 207 C ASN A 15 1.996 -3.560 4.085 1.00 0.00 C ATOM 208 O ASN A 15 1.425 -3.187 3.060 1.00 0.00 O ATOM 209 CB ASN A 15 3.647 -5.260 3.288 1.00 0.00 C ATOM 210 CG ASN A 15 3.191 -5.510 1.863 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.096 -5.107 1.470 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.031 -6.177 1.081 1.00 0.00 N ATOM 0 H ASN A 15 1.205 -6.114 3.017 1.00 0.00 H new ATOM 0 HA ASN A 15 2.827 -5.127 5.267 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.328 -4.409 3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.209 -6.124 3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.779 -6.374 0.113 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.929 -6.492 1.449 1.00 0.00 H new ATOM 219 N VAL A 16 2.221 -2.771 5.123 1.00 0.00 N ATOM 220 CA VAL A 16 1.809 -1.378 5.140 1.00 0.00 C ATOM 221 C VAL A 16 2.986 -0.454 4.830 1.00 0.00 C ATOM 222 O VAL A 16 2.985 0.251 3.822 1.00 0.00 O ATOM 223 CB VAL A 16 1.197 -1.032 6.515 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.534 0.391 6.946 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.309 -1.242 6.491 1.00 0.00 C ATOM 0 H VAL A 16 2.693 -3.077 5.974 1.00 0.00 H new ATOM 0 HA VAL A 16 1.056 -1.229 4.366 1.00 0.00 H new ATOM 0 HB VAL A 16 1.637 -1.706 7.250 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.084 0.593 7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.616 0.503 7.016 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.143 1.096 6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.727 -0.994 7.467 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.754 -0.599 5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.527 -2.284 6.257 1.00 0.00 H new ATOM 235 N ALA A 17 3.986 -0.463 5.707 1.00 0.00 N ATOM 236 CA ALA A 17 5.167 0.373 5.529 1.00 0.00 C ATOM 237 C ALA A 17 5.806 0.146 4.162 1.00 0.00 C ATOM 238 O ALA A 17 6.468 1.031 3.620 1.00 0.00 O ATOM 239 CB ALA A 17 6.176 0.103 6.636 1.00 0.00 C ATOM 0 H ALA A 17 4.001 -1.040 6.548 1.00 0.00 H new ATOM 0 HA ALA A 17 4.852 1.415 5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.053 0.734 6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.724 0.326 7.602 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.474 -0.945 6.609 1.00 0.00 H new ATOM 245 N ALA A 18 5.603 -1.046 3.611 1.00 0.00 N ATOM 246 CA ALA A 18 6.159 -1.390 2.307 1.00 0.00 C ATOM 247 C ALA A 18 5.163 -1.112 1.182 1.00 0.00 C ATOM 248 O ALA A 18 5.524 -1.132 0.006 1.00 0.00 O ATOM 249 CB ALA A 18 6.585 -2.849 2.286 1.00 0.00 C ATOM 0 H ALA A 18 5.058 -1.790 4.047 1.00 0.00 H new ATOM 0 HA ALA A 18 7.033 -0.761 2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.998 -3.093 1.307 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.342 -3.018 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.721 -3.483 2.484 1.00 0.00 H new ATOM 255 N HIS A 19 3.909 -0.856 1.546 1.00 0.00 N ATOM 256 CA HIS A 19 2.871 -0.580 0.559 1.00 0.00 C ATOM 257 C HIS A 19 2.919 0.883 0.112 1.00 0.00 C ATOM 258 O HIS A 19 3.013 1.175 -1.077 1.00 0.00 O ATOM 259 CB HIS A 19 1.485 -0.936 1.131 1.00 0.00 C ATOM 260 CG HIS A 19 0.458 0.148 0.983 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.377 0.215 -0.110 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.200 1.200 1.798 1.00 0.00 C ATOM 263 CE1 HIS A 19 -1.106 1.298 0.060 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.797 1.928 1.203 1.00 0.00 N ATOM 0 H HIS A 19 3.589 -0.834 2.514 1.00 0.00 H new ATOM 0 HA HIS A 19 3.052 -1.202 -0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.121 -1.836 0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.592 -1.176 2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.687 1.422 2.736 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.860 1.637 -0.635 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.222 2.784 1.560 1.00 0.00 H new ATOM 272 N THR A 20 2.844 1.801 1.070 1.00 0.00 N ATOM 273 CA THR A 20 2.866 3.234 0.769 1.00 0.00 C ATOM 274 C THR A 20 3.962 3.588 -0.238 1.00 0.00 C ATOM 275 O THR A 20 3.847 4.571 -0.969 1.00 0.00 O ATOM 276 CB THR A 20 3.061 4.040 2.053 1.00 0.00 C ATOM 277 OG1 THR A 20 3.270 5.409 1.759 1.00 0.00 O ATOM 278 CG2 THR A 20 4.232 3.566 2.887 1.00 0.00 C ATOM 0 H THR A 20 2.767 1.581 2.063 1.00 0.00 H new ATOM 0 HA THR A 20 1.906 3.489 0.320 1.00 0.00 H new ATOM 0 HB THR A 20 2.145 3.894 2.626 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.391 5.908 2.594 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.313 4.181 3.783 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.077 2.526 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.150 3.649 2.306 1.00 0.00 H new ATOM 286 N THR A 21 5.022 2.786 -0.271 1.00 0.00 N ATOM 287 CA THR A 21 6.135 3.022 -1.188 1.00 0.00 C ATOM 288 C THR A 21 5.641 3.254 -2.615 1.00 0.00 C ATOM 289 O THR A 21 6.157 4.112 -3.331 1.00 0.00 O ATOM 290 CB THR A 21 7.103 1.835 -1.157 1.00 0.00 C ATOM 291 OG1 THR A 21 8.329 2.172 -1.781 1.00 0.00 O ATOM 292 CG2 THR A 21 6.564 0.596 -1.841 1.00 0.00 C ATOM 0 H THR A 21 5.135 1.967 0.326 1.00 0.00 H new ATOM 0 HA THR A 21 6.655 3.922 -0.860 1.00 0.00 H new ATOM 0 HB THR A 21 7.245 1.610 -0.100 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.934 1.402 -1.750 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.302 -0.204 -1.780 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.645 0.279 -1.348 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.356 0.819 -2.887 1.00 0.00 H new ATOM 300 N HIS A 22 4.642 2.479 -3.022 1.00 0.00 N ATOM 301 CA HIS A 22 4.078 2.593 -4.367 1.00 0.00 C ATOM 302 C HIS A 22 2.743 3.319 -4.344 1.00 0.00 C ATOM 303 O HIS A 22 2.406 4.059 -5.267 1.00 0.00 O ATOM 304 CB HIS A 22 3.891 1.208 -4.992 1.00 0.00 C ATOM 305 CG HIS A 22 3.430 0.163 -4.021 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.176 -0.957 -3.725 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.305 0.075 -3.264 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.535 -1.687 -2.832 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.399 -1.085 -2.534 1.00 0.00 N ATOM 0 H HIS A 22 4.204 1.764 -2.441 1.00 0.00 H new ATOM 0 HA HIS A 22 4.781 3.170 -4.968 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.167 1.281 -5.804 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.835 0.889 -5.434 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.490 0.784 -3.241 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.882 -2.621 -2.415 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.704 -1.426 -1.870 1.00 0.00 H new ATOM 318 N CYS A 23 1.981 3.087 -3.288 1.00 0.00 N ATOM 319 CA CYS A 23 0.676 3.693 -3.135 1.00 0.00 C ATOM 320 C CYS A 23 0.781 5.074 -2.495 1.00 0.00 C ATOM 321 O CYS A 23 1.408 5.239 -1.449 1.00 0.00 O ATOM 322 CB CYS A 23 -0.189 2.778 -2.281 1.00 0.00 C ATOM 323 SG CYS A 23 -1.078 1.492 -3.221 1.00 0.00 S ATOM 0 H CYS A 23 2.251 2.475 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 23 0.224 3.822 -4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.441 2.295 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.916 3.385 -1.741 1.00 0.00 H new ATOM 328 N PHE A 24 0.161 6.062 -3.132 1.00 0.00 N ATOM 329 CA PHE A 24 0.184 7.430 -2.626 1.00 0.00 C ATOM 330 C PHE A 24 -1.097 7.749 -1.862 1.00 0.00 C ATOM 331 O PHE A 24 -1.558 8.891 -1.853 1.00 0.00 O ATOM 332 CB PHE A 24 0.364 8.419 -3.779 1.00 0.00 C ATOM 333 CG PHE A 24 -0.577 8.182 -4.926 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.851 8.727 -4.918 1.00 0.00 C ATOM 335 CD2 PHE A 24 -0.187 7.415 -6.011 1.00 0.00 C ATOM 336 CE1 PHE A 24 -2.718 8.511 -5.971 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.050 7.195 -7.068 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.318 7.744 -7.048 1.00 0.00 C ATOM 0 H PHE A 24 -0.363 5.941 -3.999 1.00 0.00 H new ATOM 0 HA PHE A 24 1.027 7.524 -1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.219 9.432 -3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.390 8.358 -4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.170 9.328 -4.079 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.803 6.984 -6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.708 8.942 -5.952 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.734 6.595 -7.908 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.995 7.574 -7.872 1.00 0.00 H new ATOM 348 N LYS A 25 -1.667 6.734 -1.223 1.00 0.00 N ATOM 349 CA LYS A 25 -2.896 6.907 -0.456 1.00 0.00 C ATOM 350 C LYS A 25 -4.033 7.387 -1.352 1.00 0.00 C ATOM 351 O LYS A 25 -4.165 8.616 -1.531 1.00 0.00 O ATOM 352 CB LYS A 25 -2.674 7.901 0.684 1.00 0.00 C ATOM 353 CG LYS A 25 -1.586 7.480 1.657 1.00 0.00 C ATOM 354 CD LYS A 25 -1.110 8.649 2.503 1.00 0.00 C ATOM 355 CE LYS A 25 -0.513 8.180 3.819 1.00 0.00 C ATOM 356 NZ LYS A 25 0.974 8.111 3.762 1.00 0.00 N ATOM 357 OXT LYS A 25 -4.781 6.530 -1.867 1.00 1.00 O ATOM 0 H LYS A 25 -1.298 5.783 -1.220 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.173 5.940 -0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.416 8.872 0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.609 8.029 1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.963 6.690 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.744 7.063 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.366 9.221 1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.946 9.320 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.814 8.859 4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.913 7.197 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.342 7.787 4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.262 7.444 3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.357 9.054 3.549 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.165 -0.374 -1.868 1.00 1.00 ZN