USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Set 1.1: A 2 LYS NZ :NH3+ 144:sc= 0.00853 (180deg=-0.0504) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.00942 USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= 0.3 (180deg=-0.147) USER MOD Single : A 14 SER OG : rot 133:sc= 1.29 USER MOD Single : A 17 SER OG : rot 76:sc= 1.12 USER MOD Single : A 20 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.28) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 1.04 K(o=1,f=-0.098) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.277 -3.313 1.150 1.00 0.00 C HETATM 2 O ACE A 0 7.989 -4.439 1.552 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.377 -3.118 0.115 1.00 0.00 C HETATM 0 H1 ACE A 0 8.961 -2.644 -0.774 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.160 -2.485 0.531 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.799 -4.086 -0.155 1.00 0.00 H new ATOM 7 N TYR A 1 7.651 -2.215 1.575 1.00 0.00 N ATOM 8 CA TYR A 1 6.581 -2.227 2.557 1.00 0.00 C ATOM 9 C TYR A 1 5.413 -3.038 1.996 1.00 0.00 C ATOM 10 O TYR A 1 4.881 -2.705 0.940 1.00 0.00 O ATOM 11 CB TYR A 1 6.149 -0.790 2.880 1.00 0.00 C ATOM 12 CG TYR A 1 7.219 0.047 3.557 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.502 -0.150 4.921 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.937 1.015 2.830 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.488 0.622 5.556 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.934 1.778 3.463 1.00 0.00 C ATOM 17 CZ TYR A 1 9.204 1.586 4.827 1.00 0.00 C ATOM 18 OH TYR A 1 10.142 2.347 5.457 1.00 0.00 O ATOM 0 H TYR A 1 7.881 -1.280 1.238 1.00 0.00 H new ATOM 0 HA TYR A 1 6.925 -2.687 3.483 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.849 -0.297 1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.269 -0.823 3.523 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.959 -0.897 5.481 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.722 1.172 1.783 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.696 0.475 6.605 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.492 2.512 2.900 1.00 0.00 H new ATOM 0 HH TYR A 1 10.548 2.965 4.814 1.00 0.00 H new ATOM 28 N LYS A 2 5.022 -4.101 2.696 1.00 0.00 N ATOM 29 CA LYS A 2 3.925 -4.956 2.283 1.00 0.00 C ATOM 30 C LYS A 2 2.603 -4.365 2.774 1.00 0.00 C ATOM 31 O LYS A 2 2.433 -4.116 3.964 1.00 0.00 O ATOM 32 CB LYS A 2 4.152 -6.379 2.808 1.00 0.00 C ATOM 33 CG LYS A 2 5.272 -7.054 2.005 1.00 0.00 C ATOM 34 CD LYS A 2 5.509 -8.490 2.487 1.00 0.00 C ATOM 35 CE LYS A 2 6.270 -9.306 1.435 1.00 0.00 C ATOM 36 NZ LYS A 2 7.577 -8.708 1.106 1.00 0.00 N ATOM 0 H LYS A 2 5.463 -4.390 3.569 1.00 0.00 H new ATOM 0 HA LYS A 2 3.880 -5.011 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.416 -6.349 3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.232 -6.958 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.011 -7.061 0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.192 -6.478 2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.074 -8.476 3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.553 -8.968 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.419 -10.321 1.803 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.668 -9.380 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.270 -9.463 0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.485 -8.119 0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.899 -8.119 1.900 1.00 0.00 H new ATOM 50 N CYS A 3 1.669 -4.148 1.846 1.00 0.00 N ATOM 51 CA CYS A 3 0.339 -3.606 2.084 1.00 0.00 C ATOM 52 C CYS A 3 -0.487 -4.380 3.118 1.00 0.00 C ATOM 53 O CYS A 3 -1.424 -3.827 3.690 1.00 0.00 O ATOM 54 CB CYS A 3 -0.379 -3.579 0.736 1.00 0.00 C ATOM 55 SG CYS A 3 -2.153 -3.317 0.825 1.00 0.00 S ATOM 0 H CYS A 3 1.832 -4.357 0.861 1.00 0.00 H new ATOM 0 HA CYS A 3 0.449 -2.611 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.059 -2.791 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.192 -4.522 0.223 1.00 0.00 H new ATOM 60 N GLY A 4 -0.186 -5.657 3.367 1.00 0.00 N ATOM 61 CA GLY A 4 -0.945 -6.455 4.324 1.00 0.00 C ATOM 62 C GLY A 4 -2.227 -6.974 3.680 1.00 0.00 C ATOM 63 O GLY A 4 -2.476 -8.175 3.683 1.00 0.00 O ATOM 0 H GLY A 4 0.580 -6.158 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.339 -7.292 4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.188 -5.852 5.199 1.00 0.00 H new ATOM 67 N LEU A 5 -3.035 -6.076 3.108 1.00 0.00 N ATOM 68 CA LEU A 5 -4.282 -6.451 2.455 1.00 0.00 C ATOM 69 C LEU A 5 -3.984 -7.207 1.158 1.00 0.00 C ATOM 70 O LEU A 5 -4.704 -8.144 0.825 1.00 0.00 O ATOM 71 CB LEU A 5 -5.156 -5.215 2.186 1.00 0.00 C ATOM 72 CG LEU A 5 -5.445 -4.370 3.439 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.244 -3.124 3.044 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.235 -5.164 4.487 1.00 0.00 C ATOM 0 H LEU A 5 -2.840 -5.075 3.087 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.841 -7.109 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.663 -4.588 1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.102 -5.539 1.752 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.489 -4.084 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.448 -2.526 3.932 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.667 -2.532 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.186 -3.426 2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.420 -4.534 5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.186 -5.483 4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.661 -6.040 4.789 1.00 0.00 H new ATOM 86 N CYS A 6 -2.928 -6.819 0.430 1.00 0.00 N ATOM 87 CA CYS A 6 -2.522 -7.511 -0.798 1.00 0.00 C ATOM 88 C CYS A 6 -1.001 -7.701 -0.887 1.00 0.00 C ATOM 89 O CYS A 6 -0.492 -8.137 -1.915 1.00 0.00 O ATOM 90 CB CYS A 6 -3.067 -6.796 -2.036 1.00 0.00 C ATOM 91 SG CYS A 6 -2.183 -5.291 -2.481 1.00 0.00 S ATOM 0 H CYS A 6 -2.337 -6.024 0.674 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.960 -8.509 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.035 -7.484 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.115 -6.549 -1.865 1.00 0.00 H new ATOM 96 N GLU A 7 -0.288 -7.386 0.199 1.00 0.00 N ATOM 97 CA GLU A 7 1.154 -7.501 0.392 1.00 0.00 C ATOM 98 C GLU A 7 2.080 -7.158 -0.780 1.00 0.00 C ATOM 99 O GLU A 7 3.214 -7.635 -0.812 1.00 0.00 O ATOM 100 CB GLU A 7 1.478 -8.872 1.002 1.00 0.00 C ATOM 101 CG GLU A 7 0.750 -9.092 2.335 1.00 0.00 C ATOM 102 CD GLU A 7 1.154 -10.421 2.967 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.246 -10.440 3.577 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.379 -11.388 2.815 1.00 0.00 O ATOM 0 H GLU A 7 -0.746 -7.014 1.031 1.00 0.00 H new ATOM 0 HA GLU A 7 1.392 -6.689 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.196 -9.657 0.301 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.554 -8.955 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.981 -8.275 3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.328 -9.076 2.172 1.00 0.00 H new ATOM 111 N ARG A 8 1.656 -6.310 -1.717 1.00 0.00 N ATOM 112 CA ARG A 8 2.545 -5.868 -2.774 1.00 0.00 C ATOM 113 C ARG A 8 3.631 -5.050 -2.063 1.00 0.00 C ATOM 114 O ARG A 8 3.318 -4.215 -1.215 1.00 0.00 O ATOM 115 CB ARG A 8 1.766 -5.070 -3.824 1.00 0.00 C ATOM 116 CG ARG A 8 0.843 -5.986 -4.636 1.00 0.00 C ATOM 117 CD ARG A 8 -0.059 -5.154 -5.552 1.00 0.00 C ATOM 118 NE ARG A 8 -1.045 -6.011 -6.224 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.007 -5.573 -7.044 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.096 -4.277 -7.352 1.00 0.00 N ATOM 121 NH2 ARG A 8 -2.881 -6.438 -7.560 1.00 0.00 N ATOM 0 H ARG A 8 0.713 -5.923 -1.760 1.00 0.00 H new ATOM 0 HA ARG A 8 2.998 -6.689 -3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.176 -4.296 -3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.463 -4.565 -4.493 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.438 -6.678 -5.232 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.233 -6.588 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.572 -4.389 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.547 -4.636 -6.295 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.992 -7.015 -6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.428 -3.613 -6.961 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.832 -3.951 -7.978 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.814 -7.429 -7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.616 -6.108 -8.186 1.00 0.00 H new ATOM 135 N SER A 9 4.895 -5.333 -2.367 1.00 0.00 N ATOM 136 CA SER A 9 6.056 -4.721 -1.735 1.00 0.00 C ATOM 137 C SER A 9 6.366 -3.324 -2.287 1.00 0.00 C ATOM 138 O SER A 9 7.090 -3.192 -3.272 1.00 0.00 O ATOM 139 CB SER A 9 7.245 -5.678 -1.905 1.00 0.00 C ATOM 140 OG SER A 9 6.817 -7.013 -1.701 1.00 0.00 O ATOM 0 H SER A 9 5.145 -6.016 -3.082 1.00 0.00 H new ATOM 0 HA SER A 9 5.846 -4.566 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.671 -5.571 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.032 -5.426 -1.194 1.00 0.00 H new ATOM 0 HG SER A 9 7.578 -7.621 -1.812 1.00 0.00 H new ATOM 146 N PHE A 10 5.840 -2.274 -1.654 1.00 0.00 N ATOM 147 CA PHE A 10 6.075 -0.895 -2.066 1.00 0.00 C ATOM 148 C PHE A 10 7.392 -0.401 -1.486 1.00 0.00 C ATOM 149 O PHE A 10 7.516 -0.245 -0.276 1.00 0.00 O ATOM 150 CB PHE A 10 4.928 0.001 -1.603 1.00 0.00 C ATOM 151 CG PHE A 10 3.621 -0.358 -2.269 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.401 0.025 -3.603 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.770 -1.300 -1.667 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.355 -0.558 -4.336 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.710 -1.863 -2.385 1.00 0.00 C ATOM 156 CZ PHE A 10 1.542 -1.540 -3.742 1.00 0.00 C ATOM 0 H PHE A 10 5.236 -2.360 -0.837 1.00 0.00 H new ATOM 0 HA PHE A 10 6.127 -0.856 -3.154 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.818 -0.082 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.171 1.041 -1.820 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.036 0.767 -4.064 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.936 -1.592 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.175 -0.252 -5.356 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.025 -2.542 -1.899 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.789 -2.045 -4.329 1.00 0.00 H new ATOM 166 N VAL A 11 8.378 -0.152 -2.347 1.00 0.00 N ATOM 167 CA VAL A 11 9.698 0.307 -1.976 1.00 0.00 C ATOM 168 C VAL A 11 9.696 1.483 -0.986 1.00 0.00 C ATOM 169 O VAL A 11 10.560 1.542 -0.114 1.00 0.00 O ATOM 170 CB VAL A 11 10.462 0.589 -3.281 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.111 1.932 -3.933 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.957 0.473 -3.035 1.00 0.00 C ATOM 0 H VAL A 11 8.267 -0.271 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 11 10.212 -0.469 -1.409 1.00 0.00 H new ATOM 0 HB VAL A 11 10.145 -0.167 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.692 2.055 -4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.048 1.953 -4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.344 2.743 -3.243 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.495 0.673 -3.962 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.258 1.196 -2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.192 -0.534 -2.690 1.00 0.00 H new ATOM 182 N GLU A 12 8.738 2.412 -1.112 1.00 0.00 N ATOM 183 CA GLU A 12 8.623 3.590 -0.261 1.00 0.00 C ATOM 184 C GLU A 12 7.240 3.670 0.401 1.00 0.00 C ATOM 185 O GLU A 12 6.217 3.313 -0.191 1.00 0.00 O ATOM 186 CB GLU A 12 9.009 4.844 -1.062 1.00 0.00 C ATOM 187 CG GLU A 12 8.267 4.998 -2.399 1.00 0.00 C ATOM 188 CD GLU A 12 8.781 6.207 -3.177 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.792 6.030 -3.891 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.160 7.284 -3.036 1.00 0.00 O ATOM 0 H GLU A 12 8.010 2.358 -1.825 1.00 0.00 H new ATOM 0 HA GLU A 12 9.326 3.516 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.816 5.725 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.081 4.820 -1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.396 4.095 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.198 5.108 -2.215 1.00 0.00 H new ATOM 197 N LYS A 13 7.214 4.141 1.652 1.00 0.00 N ATOM 198 CA LYS A 13 6.001 4.269 2.453 1.00 0.00 C ATOM 199 C LYS A 13 5.001 5.236 1.809 1.00 0.00 C ATOM 200 O LYS A 13 3.792 5.088 1.977 1.00 0.00 O ATOM 201 CB LYS A 13 6.374 4.665 3.887 1.00 0.00 C ATOM 202 CG LYS A 13 5.159 4.614 4.824 1.00 0.00 C ATOM 203 CD LYS A 13 5.538 4.795 6.302 1.00 0.00 C ATOM 204 CE LYS A 13 6.407 3.665 6.875 1.00 0.00 C ATOM 205 NZ LYS A 13 5.806 2.338 6.653 1.00 0.00 N ATOM 0 H LYS A 13 8.054 4.449 2.142 1.00 0.00 H new ATOM 0 HA LYS A 13 5.493 3.305 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.149 3.995 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.794 5.671 3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.452 5.392 4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.649 3.659 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.070 5.740 6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.625 4.870 6.892 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.394 3.697 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.549 3.824 7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.745 1.829 7.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.852 2.451 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.396 1.796 5.990 1.00 0.00 H new ATOM 219 N SER A 14 5.487 6.218 1.055 1.00 0.00 N ATOM 220 CA SER A 14 4.661 7.165 0.327 1.00 0.00 C ATOM 221 C SER A 14 3.789 6.368 -0.646 1.00 0.00 C ATOM 222 O SER A 14 2.565 6.502 -0.667 1.00 0.00 O ATOM 223 CB SER A 14 5.609 8.116 -0.413 1.00 0.00 C ATOM 224 OG SER A 14 6.790 7.400 -0.742 1.00 0.00 O ATOM 0 H SER A 14 6.487 6.377 0.933 1.00 0.00 H new ATOM 0 HA SER A 14 4.010 7.748 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.134 8.500 -1.316 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.848 8.976 0.212 1.00 0.00 H new ATOM 0 HG SER A 14 7.021 7.563 -1.680 1.00 0.00 H new ATOM 230 N ALA A 15 4.443 5.516 -1.441 1.00 0.00 N ATOM 231 CA ALA A 15 3.781 4.655 -2.408 1.00 0.00 C ATOM 232 C ALA A 15 2.799 3.730 -1.692 1.00 0.00 C ATOM 233 O ALA A 15 1.691 3.540 -2.180 1.00 0.00 O ATOM 234 CB ALA A 15 4.802 3.872 -3.239 1.00 0.00 C ATOM 0 H ALA A 15 5.457 5.408 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 15 3.216 5.274 -3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.279 3.237 -3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.445 4.569 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.410 3.252 -2.579 1.00 0.00 H new ATOM 240 N LEU A 16 3.175 3.164 -0.539 1.00 0.00 N ATOM 241 CA LEU A 16 2.314 2.301 0.235 1.00 0.00 C ATOM 242 C LEU A 16 1.036 3.057 0.608 1.00 0.00 C ATOM 243 O LEU A 16 -0.078 2.572 0.398 1.00 0.00 O ATOM 244 CB LEU A 16 3.127 1.896 1.472 1.00 0.00 C ATOM 245 CG LEU A 16 2.569 0.748 2.300 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.164 0.996 2.818 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.509 -0.523 1.479 1.00 0.00 C ATOM 0 H LEU A 16 4.097 3.302 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 16 2.002 1.414 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.132 1.627 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.224 2.768 2.118 1.00 0.00 H new ATOM 0 HG LEU A 16 3.249 0.659 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.833 0.135 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.161 1.884 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.488 1.148 1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.107 -1.332 2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.865 -0.367 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.512 -0.786 1.142 1.00 0.00 H new ATOM 259 N SER A 17 1.210 4.258 1.167 1.00 0.00 N ATOM 260 CA SER A 17 0.108 5.111 1.572 1.00 0.00 C ATOM 261 C SER A 17 -0.808 5.347 0.372 1.00 0.00 C ATOM 262 O SER A 17 -2.011 5.107 0.454 1.00 0.00 O ATOM 263 CB SER A 17 0.636 6.429 2.151 1.00 0.00 C ATOM 264 OG SER A 17 1.550 6.172 3.201 1.00 0.00 O ATOM 0 H SER A 17 2.129 4.661 1.349 1.00 0.00 H new ATOM 0 HA SER A 17 -0.469 4.623 2.358 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.125 7.008 1.368 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.194 7.030 2.521 1.00 0.00 H new ATOM 0 HG SER A 17 2.404 5.873 2.825 1.00 0.00 H new ATOM 270 N ARG A 18 -0.227 5.800 -0.744 1.00 0.00 N ATOM 271 CA ARG A 18 -0.951 6.067 -1.979 1.00 0.00 C ATOM 272 C ARG A 18 -1.711 4.815 -2.429 1.00 0.00 C ATOM 273 O ARG A 18 -2.886 4.901 -2.802 1.00 0.00 O ATOM 274 CB ARG A 18 0.032 6.585 -3.046 1.00 0.00 C ATOM 275 CG ARG A 18 -0.613 7.382 -4.197 1.00 0.00 C ATOM 276 CD ARG A 18 -0.886 6.570 -5.472 1.00 0.00 C ATOM 277 NE ARG A 18 -1.995 5.627 -5.298 1.00 0.00 N ATOM 278 CZ ARG A 18 -2.343 4.664 -6.159 1.00 0.00 C ATOM 279 NH1 ARG A 18 -1.746 4.562 -7.347 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.294 3.799 -5.809 1.00 0.00 N ATOM 0 H ARG A 18 0.773 5.992 -0.810 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.698 6.844 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.774 7.217 -2.558 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.567 5.734 -3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.554 7.805 -3.844 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.038 8.219 -4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.114 7.250 -6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.014 6.023 -5.753 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.550 5.713 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.014 5.223 -7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.021 3.823 -7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.744 3.877 -4.897 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.572 3.058 -6.453 1.00 0.00 H new ATOM 294 N HIS A 19 -1.057 3.650 -2.386 1.00 0.00 N ATOM 295 CA HIS A 19 -1.630 2.384 -2.797 1.00 0.00 C ATOM 296 C HIS A 19 -2.913 2.087 -2.026 1.00 0.00 C ATOM 297 O HIS A 19 -3.796 1.449 -2.586 1.00 0.00 O ATOM 298 CB HIS A 19 -0.543 1.313 -2.688 1.00 0.00 C ATOM 299 CG HIS A 19 -1.086 -0.062 -2.873 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.509 -0.633 -4.051 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.430 -0.892 -1.851 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.098 -1.798 -3.734 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.090 -1.975 -2.405 1.00 0.00 N ATOM 0 H HIS A 19 -0.095 3.569 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.951 2.410 -3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.227 1.501 -3.437 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.062 1.384 -1.712 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.397 -0.245 -4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.226 -0.735 -0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.518 -2.492 -4.447 1.00 0.00 H new ATOM 311 N GLN A 20 -3.084 2.545 -0.781 1.00 0.00 N ATOM 312 CA GLN A 20 -4.337 2.265 -0.098 1.00 0.00 C ATOM 313 C GLN A 20 -5.572 2.752 -0.850 1.00 0.00 C ATOM 314 O GLN A 20 -6.645 2.241 -0.560 1.00 0.00 O ATOM 315 CB GLN A 20 -4.322 2.779 1.338 1.00 0.00 C ATOM 316 CG GLN A 20 -3.137 2.197 2.103 1.00 0.00 C ATOM 317 CD GLN A 20 -3.046 0.682 2.008 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.928 -0.037 2.467 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.976 0.193 1.398 1.00 0.00 N ATOM 0 H GLN A 20 -2.401 3.086 -0.251 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.416 1.178 -0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.264 3.867 1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.253 2.508 1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.215 2.634 1.719 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.214 2.485 3.152 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.265 0.825 1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.863 -0.816 1.296 1.00 0.00 H new ATOM 328 N ARG A 21 -5.475 3.677 -1.817 1.00 0.00 N ATOM 329 CA ARG A 21 -6.644 4.090 -2.600 1.00 0.00 C ATOM 330 C ARG A 21 -7.372 2.864 -3.175 1.00 0.00 C ATOM 331 O ARG A 21 -8.584 2.888 -3.375 1.00 0.00 O ATOM 332 CB ARG A 21 -6.230 5.037 -3.744 1.00 0.00 C ATOM 333 CG ARG A 21 -6.821 6.449 -3.631 1.00 0.00 C ATOM 334 CD ARG A 21 -6.089 7.347 -2.626 1.00 0.00 C ATOM 335 NE ARG A 21 -6.346 6.963 -1.228 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.443 6.498 -0.352 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.210 6.169 -0.737 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.784 6.352 0.928 1.00 0.00 N ATOM 0 H ARG A 21 -4.607 4.148 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.322 4.622 -1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.143 5.110 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.539 4.600 -4.693 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.797 6.923 -4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.869 6.372 -3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.017 7.303 -2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.398 8.381 -2.777 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.304 7.060 -0.893 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.937 6.269 -1.715 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.539 5.817 -0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.726 6.593 1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.103 5.999 1.600 1.00 0.00 H new ATOM 352 N VAL A 22 -6.619 1.792 -3.430 1.00 0.00 N ATOM 353 CA VAL A 22 -7.045 0.523 -3.968 1.00 0.00 C ATOM 354 C VAL A 22 -8.027 -0.219 -3.045 1.00 0.00 C ATOM 355 O VAL A 22 -8.794 -1.052 -3.525 1.00 0.00 O ATOM 356 CB VAL A 22 -5.729 -0.253 -4.122 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.858 -1.678 -4.596 1.00 0.00 C ATOM 358 CG2 VAL A 22 -4.784 0.405 -5.133 1.00 0.00 C ATOM 0 H VAL A 22 -5.616 1.803 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.595 0.639 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.348 -0.241 -3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.868 -2.128 -4.668 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.463 -2.244 -3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.336 -1.694 -5.575 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.867 -0.180 -5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.268 0.448 -6.109 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.544 1.416 -4.802 1.00 0.00 H new ATOM 368 N HIS A 23 -8.000 0.049 -1.733 1.00 0.00 N ATOM 369 CA HIS A 23 -8.827 -0.647 -0.743 1.00 0.00 C ATOM 370 C HIS A 23 -9.509 0.319 0.221 1.00 0.00 C ATOM 371 O HIS A 23 -10.702 0.220 0.499 1.00 0.00 O ATOM 372 CB HIS A 23 -7.942 -1.581 0.093 1.00 0.00 C ATOM 373 CG HIS A 23 -6.830 -2.250 -0.663 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.979 -3.290 -1.551 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.492 -1.996 -0.507 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.747 -3.692 -1.897 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.818 -2.975 -1.254 1.00 0.00 N ATOM 0 H HIS A 23 -7.396 0.763 -1.326 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.590 -1.196 -1.294 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.510 -1.008 0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.572 -2.351 0.539 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.860 -3.682 -1.884 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.046 -1.202 0.074 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.534 -4.485 -2.598 1.00 0.00 H new ATOM 385 N LYS A 24 -8.699 1.234 0.751 1.00 0.00 N ATOM 386 CA LYS A 24 -8.995 2.267 1.720 1.00 0.00 C ATOM 387 C LYS A 24 -9.904 1.773 2.849 1.00 0.00 C ATOM 388 O LYS A 24 -10.844 2.453 3.252 1.00 0.00 O ATOM 389 CB LYS A 24 -9.479 3.550 1.016 1.00 0.00 C ATOM 390 CG LYS A 24 -10.718 3.330 0.134 1.00 0.00 C ATOM 391 CD LYS A 24 -11.334 4.649 -0.355 1.00 0.00 C ATOM 392 CE LYS A 24 -10.407 5.401 -1.320 1.00 0.00 C ATOM 393 NZ LYS A 24 -11.063 6.604 -1.859 1.00 0.00 N ATOM 0 H LYS A 24 -7.717 1.266 0.477 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.071 2.535 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.707 4.305 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.670 3.946 0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.444 2.720 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.465 2.770 0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.282 4.443 -0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.555 5.284 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.491 5.684 -0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.119 4.742 -2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.413 7.092 -2.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.924 6.329 -2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.315 7.242 -1.077 1.00 0.00 H new ATOM 407 N ASN A 25 -9.605 0.574 3.360 1.00 0.00 N ATOM 408 CA ASN A 25 -10.345 -0.070 4.442 1.00 0.00 C ATOM 409 C ASN A 25 -11.845 -0.179 4.120 1.00 0.00 C ATOM 410 O ASN A 25 -12.687 -0.128 5.013 1.00 0.00 O ATOM 411 CB ASN A 25 -10.060 0.665 5.765 1.00 0.00 C ATOM 412 CG ASN A 25 -10.182 -0.239 6.991 1.00 0.00 C ATOM 413 OD1 ASN A 25 -9.192 -0.517 7.659 1.00 0.00 O ATOM 414 ND2 ASN A 25 -11.381 -0.713 7.308 1.00 0.00 N ATOM 0 H ASN A 25 -8.822 0.014 3.022 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.001 -1.098 4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.055 1.087 5.730 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.753 1.500 5.866 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.491 -1.320 8.120 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.192 -0.470 6.739 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.201 -0.331 2.845 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.880 -3.408 -1.345 1.00 0.00 ZN