USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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+ -119:sc= 0.158 (180deg=-0.0454) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0762 F(o=-0.61,f=-0.076) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.51! C(o=-5.5!,f=-8.9!) USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.105) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.946 4.941 3.561 1.00 0.00 N ATOM 2 CA ALA A 1 -1.939 3.622 4.245 1.00 0.00 C ATOM 3 C ALA A 1 -2.620 2.559 3.392 1.00 0.00 C ATOM 4 O ALA A 1 -3.496 2.865 2.582 1.00 0.00 O ATOM 5 CB ALA A 1 -2.622 3.728 5.601 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.967 5.255 3.403 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.434 4.855 2.647 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.442 5.637 4.154 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.902 3.323 4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.610 2.755 6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.092 4.453 6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.654 4.053 5.464 1.00 0.00 H new ATOM 13 N VAL A 2 -2.214 1.307 3.578 1.00 0.00 N ATOM 14 CA VAL A 2 -2.786 0.198 2.825 1.00 0.00 C ATOM 15 C VAL A 2 -4.290 0.089 3.063 1.00 0.00 C ATOM 16 O VAL A 2 -5.036 -0.348 2.187 1.00 0.00 O ATOM 17 CB VAL A 2 -2.116 -1.139 3.199 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.337 -1.460 4.670 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.634 -2.265 2.317 1.00 0.00 C ATOM 0 H VAL A 2 -1.491 1.036 4.244 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.604 0.403 1.770 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.043 -1.041 3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.856 -2.408 4.912 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.908 -0.668 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.406 -1.535 4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.148 -3.200 2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.712 -2.363 2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.414 -2.041 1.273 1.00 0.00 H new ATOM 29 N SER A 3 -4.726 0.492 4.252 1.00 0.00 N ATOM 30 CA SER A 3 -6.141 0.440 4.603 1.00 0.00 C ATOM 31 C SER A 3 -6.963 1.333 3.680 1.00 0.00 C ATOM 32 O SER A 3 -8.122 1.040 3.387 1.00 0.00 O ATOM 33 CB SER A 3 -6.342 0.869 6.058 1.00 0.00 C ATOM 34 OG SER A 3 -6.311 -0.250 6.928 1.00 0.00 O ATOM 0 H SER A 3 -4.121 0.858 4.988 1.00 0.00 H new ATOM 0 HA SER A 3 -6.483 -0.588 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.564 1.577 6.343 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.296 1.386 6.160 1.00 0.00 H new ATOM 0 HG SER A 3 -6.440 0.050 7.852 1.00 0.00 H new ATOM 40 N ALA A 4 -6.356 2.424 3.225 1.00 0.00 N ATOM 41 CA ALA A 4 -7.032 3.360 2.334 1.00 0.00 C ATOM 42 C ALA A 4 -6.364 3.396 0.963 1.00 0.00 C ATOM 43 O ALA A 4 -6.402 4.413 0.271 1.00 0.00 O ATOM 44 CB ALA A 4 -7.053 4.752 2.949 1.00 0.00 C ATOM 0 H ALA A 4 -5.397 2.682 3.459 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.058 3.017 2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.560 5.441 2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.583 4.721 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.031 5.093 3.114 1.00 0.00 H new ATOM 50 N CYS A 5 -5.753 2.281 0.577 1.00 0.00 N ATOM 51 CA CYS A 5 -5.077 2.186 -0.712 1.00 0.00 C ATOM 52 C CYS A 5 -6.089 2.132 -1.852 1.00 0.00 C ATOM 53 O CYS A 5 -7.180 1.582 -1.705 1.00 0.00 O ATOM 54 CB CYS A 5 -4.177 0.947 -0.746 1.00 0.00 C ATOM 55 SG CYS A 5 -3.444 0.590 -2.376 1.00 0.00 S ATOM 0 H CYS A 5 -5.712 1.430 1.138 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.461 3.076 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.374 1.077 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.758 0.082 -0.426 1.00 0.00 H new ATOM 60 N ALA A 6 -5.713 2.704 -2.991 1.00 0.00 N ATOM 61 CA ALA A 6 -6.580 2.721 -4.161 1.00 0.00 C ATOM 62 C ALA A 6 -6.050 1.790 -5.248 1.00 0.00 C ATOM 63 O ALA A 6 -6.802 1.342 -6.114 1.00 0.00 O ATOM 64 CB ALA A 6 -6.714 4.138 -4.697 1.00 0.00 C ATOM 0 H ALA A 6 -4.812 3.162 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.565 2.364 -3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.365 4.136 -5.571 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.143 4.779 -3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.731 4.515 -4.977 1.00 0.00 H new ATOM 70 N LEU A 7 -4.752 1.504 -5.200 1.00 0.00 N ATOM 71 CA LEU A 7 -4.127 0.626 -6.182 1.00 0.00 C ATOM 72 C LEU A 7 -4.708 -0.786 -6.103 1.00 0.00 C ATOM 73 O LEU A 7 -4.935 -1.309 -5.013 1.00 0.00 O ATOM 74 CB LEU A 7 -2.613 0.577 -5.965 1.00 0.00 C ATOM 75 CG LEU A 7 -1.819 1.669 -6.684 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.384 1.709 -6.180 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.852 1.446 -8.189 1.00 0.00 C ATOM 0 H LEU A 7 -4.114 1.867 -4.492 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.334 1.030 -7.173 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.412 0.648 -4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.246 -0.395 -6.295 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.283 2.631 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.164 2.492 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.380 1.917 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.093 0.747 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.282 2.231 -8.686 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.413 0.476 -8.423 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.884 1.470 -8.538 1.00 0.00 H new ATOM 89 N PRO A 8 -4.955 -1.423 -7.262 1.00 0.00 N ATOM 90 CA PRO A 8 -5.510 -2.777 -7.315 1.00 0.00 C ATOM 91 C PRO A 8 -4.456 -3.847 -7.051 1.00 0.00 C ATOM 92 O PRO A 8 -3.359 -3.802 -7.610 1.00 0.00 O ATOM 93 CB PRO A 8 -6.028 -2.878 -8.747 1.00 0.00 C ATOM 94 CG PRO A 8 -5.121 -1.997 -9.534 1.00 0.00 C ATOM 95 CD PRO A 8 -4.716 -0.875 -8.613 1.00 0.00 C ATOM 0 HA PRO A 8 -6.273 -2.941 -6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.996 -3.906 -9.109 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.064 -2.547 -8.819 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.248 -2.549 -9.881 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.626 -1.610 -10.419 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.671 -0.600 -8.754 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.309 0.022 -8.791 1.00 0.00 H new ATOM 103 N LYS A 9 -4.794 -4.810 -6.200 1.00 0.00 N ATOM 104 CA LYS A 9 -3.876 -5.893 -5.864 1.00 0.00 C ATOM 105 C LYS A 9 -2.569 -5.344 -5.300 1.00 0.00 C ATOM 106 O LYS A 9 -1.506 -5.942 -5.474 1.00 0.00 O ATOM 107 CB LYS A 9 -3.592 -6.750 -7.098 1.00 0.00 C ATOM 108 CG LYS A 9 -4.747 -7.661 -7.484 1.00 0.00 C ATOM 109 CD LYS A 9 -4.250 -9.005 -7.995 1.00 0.00 C ATOM 110 CE LYS A 9 -4.322 -10.073 -6.916 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.239 -9.918 -5.906 1.00 0.00 N ATOM 0 H LYS A 9 -5.698 -4.863 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.348 -6.512 -5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.359 -6.096 -7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.707 -7.358 -6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.394 -7.816 -6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.351 -7.179 -8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.848 -9.313 -8.853 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.221 -8.906 -8.342 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.291 -10.022 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.251 -11.059 -7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.324 -10.666 -5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.314 -9.992 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.322 -8.988 -5.448 1.00 0.00 H new ATOM 125 N CYS A 10 -2.655 -4.202 -4.626 1.00 0.00 N ATOM 126 CA CYS A 10 -1.480 -3.571 -4.037 1.00 0.00 C ATOM 127 C CYS A 10 -0.904 -4.429 -2.914 1.00 0.00 C ATOM 128 O CYS A 10 0.293 -4.716 -2.889 1.00 0.00 O ATOM 129 CB CYS A 10 -1.839 -2.185 -3.500 1.00 0.00 C ATOM 130 SG CYS A 10 -0.498 -0.961 -3.637 1.00 0.00 S ATOM 0 H CYS A 10 -3.527 -3.695 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.724 -3.470 -4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.711 -1.814 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.126 -2.277 -2.453 1.00 0.00 H new ATOM 135 N ALA A 11 -1.765 -4.835 -1.986 1.00 0.00 N ATOM 136 CA ALA A 11 -1.344 -5.658 -0.859 1.00 0.00 C ATOM 137 C ALA A 11 -0.694 -6.953 -1.336 1.00 0.00 C ATOM 138 O ALA A 11 -1.341 -7.789 -1.967 1.00 0.00 O ATOM 139 CB ALA A 11 -2.530 -5.962 0.044 1.00 0.00 C ATOM 0 H ALA A 11 -2.759 -4.607 -1.993 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.602 -5.098 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.201 -6.577 0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.948 -5.029 0.421 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.291 -6.498 -0.523 1.00 0.00 H new ATOM 145 N ALA A 12 0.590 -7.111 -1.031 1.00 0.00 N ATOM 146 CA ALA A 12 1.329 -8.304 -1.429 1.00 0.00 C ATOM 147 C ALA A 12 1.304 -9.360 -0.328 1.00 0.00 C ATOM 148 O ALA A 12 1.390 -10.557 -0.602 1.00 0.00 O ATOM 149 CB ALA A 12 2.763 -7.941 -1.781 1.00 0.00 C ATOM 0 H ALA A 12 1.140 -6.428 -0.510 1.00 0.00 H new ATOM 0 HA ALA A 12 0.844 -8.725 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.304 -8.840 -2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.766 -7.228 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.249 -7.494 -0.914 1.00 0.00 H new ATOM 155 N ALA A 13 1.185 -8.910 0.917 1.00 0.00 N ATOM 156 CA ALA A 13 1.149 -9.818 2.056 1.00 0.00 C ATOM 157 C ALA A 13 0.794 -9.075 3.340 1.00 0.00 C ATOM 158 O ALA A 13 1.291 -9.404 4.417 1.00 0.00 O ATOM 159 CB ALA A 13 2.485 -10.529 2.207 1.00 0.00 C ATOM 0 H ALA A 13 1.112 -7.923 1.162 1.00 0.00 H new ATOM 0 HA ALA A 13 0.374 -10.562 1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.443 -11.204 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.697 -11.100 1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.273 -9.793 2.364 1.00 0.00 H new ATOM 165 N ALA A 14 -0.069 -8.071 3.217 1.00 0.00 N ATOM 166 CA ALA A 14 -0.491 -7.281 4.369 1.00 0.00 C ATOM 167 C ALA A 14 0.692 -6.552 4.998 1.00 0.00 C ATOM 168 O ALA A 14 0.995 -6.738 6.177 1.00 0.00 O ATOM 169 CB ALA A 14 -1.177 -8.170 5.396 1.00 0.00 C ATOM 0 H ALA A 14 -0.489 -7.785 2.333 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.202 -6.531 4.024 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.486 -7.567 6.250 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.052 -8.638 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.484 -8.943 5.729 1.00 0.00 H new ATOM 175 N ASN A 15 1.356 -5.719 4.204 1.00 0.00 N ATOM 176 CA ASN A 15 2.506 -4.959 4.683 1.00 0.00 C ATOM 177 C ASN A 15 2.440 -3.519 4.209 1.00 0.00 C ATOM 178 O ASN A 15 2.830 -3.193 3.087 1.00 0.00 O ATOM 179 CB ASN A 15 3.810 -5.610 4.221 1.00 0.00 C ATOM 180 CG ASN A 15 4.900 -5.530 5.273 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.356 -4.317 5.562 1.00 0.00 O flip ATOM 182 ND2 ASN A 15 5.325 -6.548 5.819 1.00 0.00 N flip ATOM 0 H ASN A 15 1.118 -5.553 3.226 1.00 0.00 H new ATOM 0 HA ASN A 15 2.481 -4.962 5.773 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.624 -6.655 3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.153 -5.123 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.945 -7.460 5.565 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.058 -6.480 6.525 1.00 0.00 H new ATOM 189 N VAL A 16 1.950 -2.666 5.092 1.00 0.00 N ATOM 190 CA VAL A 16 1.821 -1.245 4.823 1.00 0.00 C ATOM 191 C VAL A 16 3.086 -0.684 4.173 1.00 0.00 C ATOM 192 O VAL A 16 3.013 0.072 3.204 1.00 0.00 O ATOM 193 CB VAL A 16 1.523 -0.505 6.141 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.078 0.916 6.134 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.027 -0.493 6.415 1.00 0.00 C ATOM 0 H VAL A 16 1.629 -2.941 6.020 1.00 0.00 H new ATOM 0 HA VAL A 16 0.999 -1.096 4.123 1.00 0.00 H new ATOM 0 HB VAL A 16 2.026 -1.046 6.943 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.846 1.402 7.082 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.159 0.884 5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.626 1.479 5.317 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.168 0.033 7.349 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.488 0.014 5.599 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.337 -1.518 6.493 1.00 0.00 H new ATOM 205 N ALA A 17 4.242 -1.061 4.711 1.00 0.00 N ATOM 206 CA ALA A 17 5.518 -0.595 4.177 1.00 0.00 C ATOM 207 C ALA A 17 5.625 -0.897 2.688 1.00 0.00 C ATOM 208 O ALA A 17 5.940 -0.017 1.886 1.00 0.00 O ATOM 209 CB ALA A 17 6.674 -1.231 4.935 1.00 0.00 C ATOM 0 H ALA A 17 4.322 -1.686 5.513 1.00 0.00 H new ATOM 0 HA ALA A 17 5.569 0.486 4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.619 -0.873 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.611 -0.961 5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.622 -2.315 4.835 1.00 0.00 H new ATOM 215 N ALA A 18 5.352 -2.145 2.322 1.00 0.00 N ATOM 216 CA ALA A 18 5.406 -2.557 0.927 1.00 0.00 C ATOM 217 C ALA A 18 4.410 -1.763 0.088 1.00 0.00 C ATOM 218 O ALA A 18 4.562 -1.642 -1.128 1.00 0.00 O ATOM 219 CB ALA A 18 5.132 -4.049 0.804 1.00 0.00 C ATOM 0 H ALA A 18 5.092 -2.887 2.972 1.00 0.00 H new ATOM 0 HA ALA A 18 6.408 -2.353 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.176 -4.342 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.882 -4.604 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.142 -4.271 1.202 1.00 0.00 H new ATOM 225 N HIS A 19 3.390 -1.219 0.748 1.00 0.00 N ATOM 226 CA HIS A 19 2.369 -0.433 0.069 1.00 0.00 C ATOM 227 C HIS A 19 2.752 1.049 0.007 1.00 0.00 C ATOM 228 O HIS A 19 2.932 1.606 -1.071 1.00 0.00 O ATOM 229 CB HIS A 19 1.013 -0.613 0.767 1.00 0.00 C ATOM 230 CG HIS A 19 0.130 0.596 0.700 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.531 0.962 -0.453 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.119 1.519 1.660 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.146 2.089 -0.168 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.931 2.468 1.098 1.00 0.00 N ATOM 0 H HIS A 19 3.251 -1.310 1.754 1.00 0.00 H new ATOM 0 HA HIS A 19 2.290 -0.795 -0.956 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.492 -1.457 0.315 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.185 -0.868 1.813 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.252 1.508 2.674 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.752 2.642 -0.871 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.300 3.302 1.555 1.00 0.00 H new ATOM 242 N MET A 20 2.863 1.687 1.167 1.00 0.00 N ATOM 243 CA MET A 20 3.207 3.108 1.228 1.00 0.00 C ATOM 244 C MET A 20 4.438 3.433 0.377 1.00 0.00 C ATOM 245 O MET A 20 4.629 4.577 -0.036 1.00 0.00 O ATOM 246 CB MET A 20 3.454 3.529 2.678 1.00 0.00 C ATOM 247 CG MET A 20 3.301 5.023 2.911 1.00 0.00 C ATOM 248 SD MET A 20 1.641 5.475 3.451 1.00 0.00 S ATOM 249 CE MET A 20 2.005 6.335 4.979 1.00 0.00 C ATOM 0 H MET A 20 2.721 1.247 2.076 1.00 0.00 H new ATOM 0 HA MET A 20 2.363 3.667 0.823 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.759 2.995 3.326 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.459 3.225 2.970 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.023 5.346 3.661 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.537 5.557 1.990 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.076 6.677 5.434 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.517 5.659 5.664 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.644 7.193 4.770 1.00 0.00 H new ATOM 259 N THR A 21 5.273 2.428 0.126 1.00 0.00 N ATOM 260 CA THR A 21 6.486 2.616 -0.667 1.00 0.00 C ATOM 261 C THR A 21 6.190 3.271 -2.018 1.00 0.00 C ATOM 262 O THR A 21 7.070 3.887 -2.620 1.00 0.00 O ATOM 263 CB THR A 21 7.186 1.272 -0.885 1.00 0.00 C ATOM 264 OG1 THR A 21 8.440 1.458 -1.518 1.00 0.00 O ATOM 265 CG2 THR A 21 6.383 0.307 -1.731 1.00 0.00 C ATOM 0 H THR A 21 5.132 1.475 0.460 1.00 0.00 H new ATOM 0 HA THR A 21 7.141 3.285 -0.109 1.00 0.00 H new ATOM 0 HB THR A 21 7.304 0.843 0.110 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.873 0.589 -1.648 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.937 -0.625 -1.846 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.429 0.104 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.204 0.746 -2.713 1.00 0.00 H new ATOM 273 N HIS A 22 4.956 3.134 -2.495 1.00 0.00 N ATOM 274 CA HIS A 22 4.565 3.715 -3.779 1.00 0.00 C ATOM 275 C HIS A 22 3.327 4.581 -3.632 1.00 0.00 C ATOM 276 O HIS A 22 3.169 5.591 -4.316 1.00 0.00 O ATOM 277 CB HIS A 22 4.287 2.616 -4.807 1.00 0.00 C ATOM 278 CG HIS A 22 3.626 1.397 -4.234 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.187 0.141 -4.320 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.454 1.237 -3.559 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.399 -0.734 -3.728 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.342 -0.098 -3.257 1.00 0.00 N ATOM 0 H HIS A 22 4.211 2.628 -2.015 1.00 0.00 H new ATOM 0 HA HIS A 22 5.394 4.334 -4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.654 3.023 -5.596 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.228 2.322 -5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.746 2.013 -3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.586 -1.794 -3.642 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.568 -0.528 -2.751 1.00 0.00 H new ATOM 291 N CYS A 23 2.444 4.159 -2.746 1.00 0.00 N ATOM 292 CA CYS A 23 1.202 4.858 -2.501 1.00 0.00 C ATOM 293 C CYS A 23 1.397 5.999 -1.507 1.00 0.00 C ATOM 294 O CYS A 23 1.215 5.823 -0.302 1.00 0.00 O ATOM 295 CB CYS A 23 0.183 3.861 -1.972 1.00 0.00 C ATOM 296 SG CYS A 23 -0.707 2.930 -3.267 1.00 0.00 S ATOM 0 H CYS A 23 2.570 3.322 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 23 0.847 5.297 -3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.692 3.153 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.545 4.394 -1.360 1.00 0.00 H new ATOM 301 N ALA A 24 1.768 7.167 -2.020 1.00 0.00 N ATOM 302 CA ALA A 24 1.988 8.336 -1.177 1.00 0.00 C ATOM 303 C ALA A 24 1.746 9.626 -1.953 1.00 0.00 C ATOM 304 O ALA A 24 2.445 10.620 -1.759 1.00 0.00 O ATOM 305 CB ALA A 24 3.398 8.318 -0.607 1.00 0.00 C ATOM 0 H ALA A 24 1.923 7.329 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 24 1.275 8.299 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.548 9.197 0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.537 7.417 -0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.121 8.327 -1.423 1.00 0.00 H new ATOM 311 N LYS A 25 0.751 9.602 -2.834 1.00 0.00 N ATOM 312 CA LYS A 25 0.417 10.769 -3.642 1.00 0.00 C ATOM 313 C LYS A 25 -1.077 11.070 -3.570 1.00 0.00 C ATOM 314 O LYS A 25 -1.861 10.310 -4.176 1.00 0.00 O ATOM 315 CB LYS A 25 0.836 10.548 -5.096 1.00 0.00 C ATOM 316 CG LYS A 25 0.761 11.804 -5.949 1.00 0.00 C ATOM 317 CD LYS A 25 0.815 11.474 -7.431 1.00 0.00 C ATOM 318 CE LYS A 25 -0.575 11.449 -8.048 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.198 10.100 -7.960 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.450 12.062 -2.909 1.00 1.00 O ATOM 0 H LYS A 25 0.162 8.787 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 25 0.962 11.624 -3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.856 10.165 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.199 9.781 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.162 12.341 -5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.586 12.469 -5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.430 12.212 -7.947 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.294 10.505 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.210 12.176 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.514 11.753 -9.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.064 10.079 -8.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.530 9.385 -8.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.436 9.891 -6.969 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.155 0.842 -2.367 1.00 1.00 ZN