USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 196 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 20 THR OG1 : rot 180:sc= 0.0352 USER MOD Set 1.2: A 24 THR OG1 : rot 122:sc= 0.036 USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -0.0147 F(o=-1.9,f=-0.015) USER MOD Set 3.1: A 5 CYS SG : rot 141:sc= -1.2! USER MOD Set 3.2: A 8 CYS SG : rot -38:sc= 0.0621 USER MOD Set 3.3: A 21 HIS : no HE2:sc= -1.93! C(o=-5.3!,f=-7.5!) USER MOD Set 3.4: A 26 HIS : no HE2:sc= -2.22 K(o=-5.3,f=-7.2!) USER MOD Set 4.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc=-0.00924 F(o=-1.1,f=-0.0092) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 110:sc= -0.192 USER MOD Single : A 19 LYS NZ :NH3+ -135:sc= -2.28! (180deg=-5.19!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 134:sc= -0.0197 (180deg=-0.396) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.432 5.778 -2.377 1.00 0.00 N ATOM 40 CA TYR A 3 -6.140 5.033 -2.403 1.00 0.00 C ATOM 41 C TYR A 3 -6.160 3.943 -1.325 1.00 0.00 C ATOM 42 O TYR A 3 -5.979 4.222 -0.155 1.00 0.00 O ATOM 43 CB TYR A 3 -4.955 5.970 -2.106 1.00 0.00 C ATOM 44 CG TYR A 3 -4.340 6.584 -3.374 1.00 0.00 C ATOM 45 CD1 TYR A 3 -4.984 7.521 -4.163 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.074 6.176 -3.730 1.00 0.00 C ATOM 47 CE1 TYR A 3 -4.353 8.033 -5.284 1.00 0.00 C ATOM 48 CE2 TYR A 3 -2.449 6.685 -4.842 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.081 7.617 -5.627 1.00 0.00 C ATOM 50 OH TYR A 3 -2.415 8.118 -6.727 1.00 0.00 O ATOM 0 HA TYR A 3 -6.021 4.601 -3.397 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.289 6.771 -1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.186 5.415 -1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.979 7.853 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.563 5.442 -3.124 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.860 8.764 -5.896 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.455 6.350 -5.100 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.532 7.698 -6.794 1.00 0.00 H new ATOM 60 N GLN A 4 -6.394 2.739 -1.782 1.00 0.00 N ATOM 61 CA GLN A 4 -6.441 1.551 -0.877 1.00 0.00 C ATOM 62 C GLN A 4 -5.222 0.712 -1.306 1.00 0.00 C ATOM 63 O GLN A 4 -4.401 1.167 -2.081 1.00 0.00 O ATOM 64 CB GLN A 4 -7.744 0.735 -1.107 1.00 0.00 C ATOM 65 CG GLN A 4 -8.097 -0.050 0.200 1.00 0.00 C ATOM 66 CD GLN A 4 -9.025 -1.260 -0.029 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.257 -1.714 -1.232 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -9.549 -1.821 0.914 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.558 2.526 -2.766 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.425 1.831 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.562 1.402 -1.377 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.611 0.042 -1.937 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.174 -0.396 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.573 0.632 0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.384 -1.486 1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.154 -2.627 0.756 1.00 0.00 H new ATOM 77 N CYS A 5 -5.129 -0.488 -0.796 1.00 0.00 N ATOM 78 CA CYS A 5 -3.990 -1.386 -1.147 1.00 0.00 C ATOM 79 C CYS A 5 -4.475 -2.506 -2.076 1.00 0.00 C ATOM 80 O CYS A 5 -5.653 -2.810 -2.106 1.00 0.00 O ATOM 81 CB CYS A 5 -3.438 -1.986 0.132 1.00 0.00 C ATOM 82 SG CYS A 5 -2.007 -3.060 -0.099 1.00 0.00 S ATOM 0 H CYS A 5 -5.802 -0.889 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.214 -0.818 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.163 -1.177 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.228 -2.556 0.621 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.161 -2.870 0.870 1.00 0.00 H new ATOM 87 N GLN A 6 -3.548 -3.085 -2.801 1.00 0.00 N ATOM 88 CA GLN A 6 -3.882 -4.198 -3.749 1.00 0.00 C ATOM 89 C GLN A 6 -3.022 -5.410 -3.342 1.00 0.00 C ATOM 90 O GLN A 6 -2.551 -6.174 -4.161 1.00 0.00 O ATOM 91 CB GLN A 6 -3.561 -3.718 -5.193 1.00 0.00 C ATOM 92 CG GLN A 6 -4.219 -4.683 -6.218 1.00 0.00 C ATOM 93 CD GLN A 6 -3.930 -4.273 -7.675 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.182 -3.237 -7.943 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -4.398 -4.909 -8.597 1.00 0.00 N flip ATOM 0 H GLN A 6 -2.560 -2.831 -2.776 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.934 -4.480 -3.715 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.932 -2.704 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.482 -3.688 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.852 -5.695 -6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.297 -4.703 -6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.985 -5.722 -8.410 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.204 -4.631 -9.559 1.00 0.00 H new ATOM 104 N TYR A 7 -2.846 -5.527 -2.051 1.00 0.00 N ATOM 105 CA TYR A 7 -2.044 -6.635 -1.454 1.00 0.00 C ATOM 106 C TYR A 7 -2.773 -7.158 -0.213 1.00 0.00 C ATOM 107 O TYR A 7 -3.045 -8.340 -0.117 1.00 0.00 O ATOM 108 CB TYR A 7 -0.663 -6.088 -1.095 1.00 0.00 C ATOM 109 CG TYR A 7 0.060 -5.654 -2.381 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.579 -6.599 -3.244 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.195 -4.317 -2.697 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.219 -6.211 -4.404 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.832 -3.931 -3.855 1.00 0.00 C ATOM 114 CZ TYR A 7 1.352 -4.874 -4.716 1.00 0.00 C ATOM 115 OH TYR A 7 1.993 -4.481 -5.872 1.00 0.00 O ATOM 0 H TYR A 7 -3.237 -4.880 -1.366 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.925 -7.460 -2.156 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.760 -5.242 -0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.081 -6.849 -0.576 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.484 -7.649 -3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.203 -3.567 -2.030 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.618 -6.960 -5.072 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.925 -2.881 -4.091 1.00 0.00 H new ATOM 0 HH TYR A 7 1.993 -3.503 -5.930 1.00 0.00 H new ATOM 125 N CYS A 8 -3.072 -6.263 0.704 1.00 0.00 N ATOM 126 CA CYS A 8 -3.777 -6.631 1.945 1.00 0.00 C ATOM 127 C CYS A 8 -5.082 -5.827 1.831 1.00 0.00 C ATOM 128 O CYS A 8 -5.749 -5.880 0.814 1.00 0.00 O ATOM 129 CB CYS A 8 -2.888 -6.203 3.149 1.00 0.00 C ATOM 130 SG CYS A 8 -2.500 -4.449 3.382 1.00 0.00 S ATOM 0 H CYS A 8 -2.844 -5.272 0.627 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.980 -7.692 2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.376 -6.555 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.943 -6.740 3.066 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.312 -3.889 2.224 1.00 0.00 H new ATOM 135 N GLU A 9 -5.402 -5.109 2.867 1.00 0.00 N ATOM 136 CA GLU A 9 -6.652 -4.279 2.898 1.00 0.00 C ATOM 137 C GLU A 9 -6.472 -2.995 3.736 1.00 0.00 C ATOM 138 O GLU A 9 -7.262 -2.722 4.621 1.00 0.00 O ATOM 139 CB GLU A 9 -7.816 -5.133 3.484 1.00 0.00 C ATOM 140 CG GLU A 9 -8.084 -6.403 2.624 1.00 0.00 C ATOM 141 CD GLU A 9 -9.293 -7.225 3.137 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.795 -6.941 4.216 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.655 -8.123 2.396 1.00 0.00 O ATOM 0 H GLU A 9 -4.841 -5.056 3.717 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.882 -3.973 1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.573 -5.429 4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.722 -4.529 3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.263 -6.106 1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.194 -7.033 2.625 1.00 0.00 H new ATOM 150 N LEU A 10 -5.443 -2.236 3.444 1.00 0.00 N ATOM 151 CA LEU A 10 -5.198 -0.969 4.212 1.00 0.00 C ATOM 152 C LEU A 10 -5.525 0.251 3.341 1.00 0.00 C ATOM 153 O LEU A 10 -5.365 0.214 2.136 1.00 0.00 O ATOM 154 CB LEU A 10 -3.700 -0.966 4.671 1.00 0.00 C ATOM 155 CG LEU A 10 -3.324 0.380 5.397 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.210 0.113 6.438 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.740 1.400 4.376 1.00 0.00 C ATOM 0 H LEU A 10 -4.763 -2.436 2.710 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.844 -0.917 5.088 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.522 -1.806 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.052 -1.108 3.806 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.227 0.772 5.865 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.950 1.045 6.940 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.565 -0.609 7.174 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.329 -0.285 5.934 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.485 2.326 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.845 0.982 3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.481 1.607 3.604 1.00 0.00 H new ATOM 169 N ARG A 11 -5.966 1.295 4.002 1.00 0.00 N ATOM 170 CA ARG A 11 -6.326 2.565 3.296 1.00 0.00 C ATOM 171 C ARG A 11 -5.238 3.600 3.599 1.00 0.00 C ATOM 172 O ARG A 11 -4.690 3.627 4.684 1.00 0.00 O ATOM 173 CB ARG A 11 -7.664 3.158 3.800 1.00 0.00 C ATOM 174 CG ARG A 11 -8.875 2.212 3.652 1.00 0.00 C ATOM 175 CD ARG A 11 -9.005 1.275 4.865 1.00 0.00 C ATOM 176 NE ARG A 11 -10.321 0.580 4.734 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.293 0.803 5.581 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.437 1.989 6.116 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.099 -0.175 5.877 1.00 0.00 N ATOM 0 H ARG A 11 -6.093 1.321 5.014 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.418 2.340 2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.555 3.428 4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.868 4.079 3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.787 2.799 3.544 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.768 1.620 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.188 0.554 4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.957 1.839 5.796 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.464 -0.081 3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.791 2.740 5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.195 2.162 6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.966 -1.092 5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.864 -0.024 6.535 1.00 0.00 H new ATOM 193 N SER A 12 -4.968 4.426 2.623 1.00 0.00 N ATOM 194 CA SER A 12 -3.937 5.501 2.742 1.00 0.00 C ATOM 195 C SER A 12 -4.632 6.860 2.658 1.00 0.00 C ATOM 196 O SER A 12 -4.320 7.756 3.416 1.00 0.00 O ATOM 197 CB SER A 12 -2.930 5.337 1.593 1.00 0.00 C ATOM 198 OG SER A 12 -2.225 4.139 1.892 1.00 0.00 O ATOM 0 H SER A 12 -5.436 4.399 1.717 1.00 0.00 H new ATOM 0 HA SER A 12 -3.409 5.433 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.437 5.267 0.631 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.253 6.190 1.536 1.00 0.00 H new ATOM 0 HG SER A 12 -2.478 3.442 1.251 1.00 0.00 H new ATOM 204 N ALA A 13 -5.543 6.916 1.714 1.00 0.00 N ATOM 205 CA ALA A 13 -6.407 8.097 1.363 1.00 0.00 C ATOM 206 C ALA A 13 -5.908 8.582 0.003 1.00 0.00 C ATOM 207 O ALA A 13 -6.649 8.589 -0.960 1.00 0.00 O ATOM 208 CB ALA A 13 -6.280 9.274 2.384 1.00 0.00 C ATOM 0 H ALA A 13 -5.738 6.111 1.118 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.454 7.793 1.367 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.927 10.095 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.578 8.930 3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.246 9.619 2.415 1.00 0.00 H new ATOM 214 N ASP A 14 -4.654 8.967 -0.013 1.00 0.00 N ATOM 215 CA ASP A 14 -3.990 9.465 -1.258 1.00 0.00 C ATOM 216 C ASP A 14 -2.585 8.847 -1.398 1.00 0.00 C ATOM 217 O ASP A 14 -2.023 8.336 -0.448 1.00 0.00 O ATOM 218 CB ASP A 14 -3.874 10.999 -1.188 1.00 0.00 C ATOM 219 CG ASP A 14 -3.147 11.519 -2.444 1.00 0.00 C ATOM 220 OD1 ASP A 14 -3.798 11.577 -3.475 1.00 0.00 O ATOM 221 OD2 ASP A 14 -1.972 11.813 -2.296 1.00 0.00 O ATOM 0 H ASP A 14 -4.048 8.956 0.808 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.587 9.177 -2.123 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.866 11.446 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.328 11.292 -0.291 1.00 0.00 H new ATOM 226 N SER A 15 -2.071 8.925 -2.604 1.00 0.00 N ATOM 227 CA SER A 15 -0.710 8.398 -2.973 1.00 0.00 C ATOM 228 C SER A 15 0.277 8.629 -1.815 1.00 0.00 C ATOM 229 O SER A 15 0.949 7.725 -1.358 1.00 0.00 O ATOM 230 CB SER A 15 -0.263 9.138 -4.258 1.00 0.00 C ATOM 231 OG SER A 15 0.654 8.280 -4.924 1.00 0.00 O ATOM 0 H SER A 15 -2.564 9.354 -3.387 1.00 0.00 H new ATOM 0 HA SER A 15 -0.738 7.324 -3.157 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.119 9.359 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.206 10.091 -4.013 1.00 0.00 H new ATOM 0 HG SER A 15 0.964 8.709 -5.749 1.00 0.00 H new ATOM 237 N SER A 16 0.303 9.873 -1.408 1.00 0.00 N ATOM 238 CA SER A 16 1.164 10.386 -0.297 1.00 0.00 C ATOM 239 C SER A 16 1.543 9.363 0.802 1.00 0.00 C ATOM 240 O SER A 16 2.673 9.344 1.248 1.00 0.00 O ATOM 241 CB SER A 16 0.426 11.585 0.328 1.00 0.00 C ATOM 242 OG SER A 16 1.305 12.060 1.339 1.00 0.00 O ATOM 0 H SER A 16 -0.276 10.598 -1.830 1.00 0.00 H new ATOM 0 HA SER A 16 2.124 10.653 -0.739 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.223 12.356 -0.415 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.534 11.285 0.747 1.00 0.00 H new ATOM 0 HG SER A 16 0.901 12.833 1.787 1.00 0.00 H new ATOM 248 N ASN A 17 0.590 8.550 1.197 1.00 0.00 N ATOM 249 CA ASN A 17 0.824 7.520 2.261 1.00 0.00 C ATOM 250 C ASN A 17 0.935 6.122 1.657 1.00 0.00 C ATOM 251 O ASN A 17 1.733 5.335 2.134 1.00 0.00 O ATOM 252 CB ASN A 17 -0.350 7.591 3.261 1.00 0.00 C ATOM 253 CG ASN A 17 -0.426 8.972 3.940 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.516 9.859 3.753 1.00 0.00 O flip ATOM 255 ND2 ASN A 17 -1.363 9.257 4.660 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.357 8.558 0.819 1.00 0.00 H new ATOM 0 HA ASN A 17 1.765 7.724 2.771 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.286 7.387 2.741 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.232 6.817 4.019 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.109 8.579 4.819 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.404 10.174 5.105 1.00 0.00 H new ATOM 262 N LEU A 18 0.150 5.825 0.644 1.00 0.00 N ATOM 263 CA LEU A 18 0.228 4.463 0.001 1.00 0.00 C ATOM 264 C LEU A 18 1.706 4.142 -0.280 1.00 0.00 C ATOM 265 O LEU A 18 2.114 2.998 -0.336 1.00 0.00 O ATOM 266 CB LEU A 18 -0.596 4.470 -1.301 1.00 0.00 C ATOM 267 CG LEU A 18 -0.702 3.016 -1.860 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.454 2.087 -0.874 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.453 3.028 -3.202 1.00 0.00 C ATOM 0 H LEU A 18 -0.537 6.459 0.235 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.182 3.697 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.592 4.871 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.125 5.121 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 18 0.311 2.636 -1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.511 1.082 -1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.919 2.055 0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.461 2.469 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.524 2.011 -3.588 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.455 3.431 -3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.913 3.650 -3.916 1.00 0.00 H new ATOM 281 N LYS A 19 2.442 5.209 -0.457 1.00 0.00 N ATOM 282 CA LYS A 19 3.893 5.138 -0.714 1.00 0.00 C ATOM 283 C LYS A 19 4.332 5.627 0.688 1.00 0.00 C ATOM 284 O LYS A 19 3.911 6.692 1.097 1.00 0.00 O ATOM 285 CB LYS A 19 4.331 6.140 -1.777 1.00 0.00 C ATOM 286 CG LYS A 19 3.859 5.665 -3.161 1.00 0.00 C ATOM 287 CD LYS A 19 4.387 6.589 -4.292 1.00 0.00 C ATOM 288 CE LYS A 19 5.937 6.541 -4.411 1.00 0.00 C ATOM 289 NZ LYS A 19 6.601 7.317 -3.323 1.00 0.00 N ATOM 0 H LYS A 19 2.072 6.159 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 19 4.279 4.183 -1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.915 7.123 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.416 6.244 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.203 4.645 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.770 5.643 -3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.942 6.290 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.070 7.614 -4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.272 5.504 -4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.240 6.940 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.363 7.898 -3.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.903 7.934 -2.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.000 6.660 -2.622 1.00 0.00 H new ATOM 303 N THR A 20 5.143 4.932 1.437 1.00 0.00 N ATOM 304 CA THR A 20 5.734 3.621 1.020 1.00 0.00 C ATOM 305 C THR A 20 4.988 2.380 1.556 1.00 0.00 C ATOM 306 O THR A 20 5.628 1.354 1.698 1.00 0.00 O ATOM 307 CB THR A 20 7.229 3.578 1.497 1.00 0.00 C ATOM 308 OG1 THR A 20 7.215 3.386 2.906 1.00 0.00 O ATOM 309 CG2 THR A 20 7.952 4.924 1.299 1.00 0.00 C ATOM 0 H THR A 20 5.435 5.233 2.367 1.00 0.00 H new ATOM 0 HA THR A 20 5.647 3.569 -0.065 1.00 0.00 H new ATOM 0 HB THR A 20 7.732 2.797 0.927 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.135 3.352 3.241 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.982 4.838 1.645 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.946 5.188 0.242 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.441 5.699 1.870 1.00 0.00 H new ATOM 317 N HIS A 21 3.698 2.463 1.838 1.00 0.00 N ATOM 318 CA HIS A 21 2.970 1.250 2.356 1.00 0.00 C ATOM 319 C HIS A 21 3.375 0.001 1.537 1.00 0.00 C ATOM 320 O HIS A 21 3.925 -0.941 2.067 1.00 0.00 O ATOM 321 CB HIS A 21 1.435 1.480 2.249 1.00 0.00 C ATOM 322 CG HIS A 21 0.732 0.187 2.665 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.514 -0.206 3.880 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.214 -0.823 1.876 1.00 0.00 C ATOM 325 CE1 HIS A 21 -0.083 -1.356 3.864 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.284 -1.771 2.641 1.00 0.00 N ATOM 0 H HIS A 21 3.129 3.303 1.734 1.00 0.00 H new ATOM 0 HA HIS A 21 3.238 1.088 3.400 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.128 2.305 2.892 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.161 1.752 1.230 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.773 0.311 4.721 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.217 -0.833 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.377 -1.902 4.748 1.00 0.00 H new ATOM 334 N ILE A 22 3.093 0.055 0.260 1.00 0.00 N ATOM 335 CA ILE A 22 3.425 -1.073 -0.668 1.00 0.00 C ATOM 336 C ILE A 22 4.931 -1.377 -0.579 1.00 0.00 C ATOM 337 O ILE A 22 5.340 -2.402 -0.075 1.00 0.00 O ATOM 338 CB ILE A 22 3.035 -0.653 -2.111 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.515 -0.330 -2.156 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.364 -1.823 -3.078 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.156 0.364 -3.482 1.00 0.00 C ATOM 0 H ILE A 22 2.637 0.849 -0.189 1.00 0.00 H new ATOM 0 HA ILE A 22 2.874 -1.973 -0.394 1.00 0.00 H new ATOM 0 HB ILE A 22 3.594 0.233 -2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.938 -1.249 -2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.248 0.313 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.095 -1.541 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.431 -2.043 -3.033 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.798 -2.707 -2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.089 0.584 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.720 1.293 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.405 -0.293 -4.315 1.00 0.00 H new ATOM 353 N LYS A 23 5.696 -0.451 -1.089 1.00 0.00 N ATOM 354 CA LYS A 23 7.187 -0.539 -1.105 1.00 0.00 C ATOM 355 C LYS A 23 7.833 -1.287 0.085 1.00 0.00 C ATOM 356 O LYS A 23 8.667 -2.146 -0.113 1.00 0.00 O ATOM 357 CB LYS A 23 7.723 0.901 -1.185 1.00 0.00 C ATOM 358 CG LYS A 23 9.278 0.906 -1.196 1.00 0.00 C ATOM 359 CD LYS A 23 9.843 2.344 -1.240 1.00 0.00 C ATOM 360 CE LYS A 23 9.467 3.048 -2.556 1.00 0.00 C ATOM 361 NZ LYS A 23 9.975 4.448 -2.538 1.00 0.00 N ATOM 0 H LYS A 23 5.332 0.401 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 23 7.462 -1.145 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.346 1.386 -2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.358 1.478 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.650 0.395 -0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.638 0.347 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.458 2.915 -0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.928 2.315 -1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.891 2.508 -3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.385 3.045 -2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.720 4.921 -3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.551 4.961 -1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.010 4.441 -2.434 1.00 0.00 H new ATOM 375 N THR A 24 7.421 -0.946 1.280 1.00 0.00 N ATOM 376 CA THR A 24 7.978 -1.582 2.519 1.00 0.00 C ATOM 377 C THR A 24 7.225 -2.766 3.128 1.00 0.00 C ATOM 378 O THR A 24 7.840 -3.582 3.784 1.00 0.00 O ATOM 379 CB THR A 24 8.113 -0.460 3.579 1.00 0.00 C ATOM 380 OG1 THR A 24 8.873 0.561 2.948 1.00 0.00 O ATOM 381 CG2 THR A 24 8.987 -0.874 4.780 1.00 0.00 C ATOM 0 H THR A 24 6.707 -0.239 1.455 1.00 0.00 H new ATOM 0 HA THR A 24 8.919 -2.035 2.208 1.00 0.00 H new ATOM 0 HB THR A 24 7.114 -0.190 3.923 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.360 1.396 2.944 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.045 -0.048 5.489 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.545 -1.742 5.269 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.989 -1.124 4.432 1.00 0.00 H new ATOM 389 N LYS A 25 5.944 -2.847 2.913 1.00 0.00 N ATOM 390 CA LYS A 25 5.136 -3.975 3.489 1.00 0.00 C ATOM 391 C LYS A 25 4.787 -5.098 2.501 1.00 0.00 C ATOM 392 O LYS A 25 4.306 -6.135 2.918 1.00 0.00 O ATOM 393 CB LYS A 25 3.841 -3.366 4.063 1.00 0.00 C ATOM 394 CG LYS A 25 4.191 -2.327 5.162 1.00 0.00 C ATOM 395 CD LYS A 25 2.906 -1.576 5.562 1.00 0.00 C ATOM 396 CE LYS A 25 3.186 -0.534 6.662 1.00 0.00 C ATOM 397 NZ LYS A 25 4.182 0.472 6.190 1.00 0.00 N ATOM 0 H LYS A 25 5.410 -2.178 2.359 1.00 0.00 H new ATOM 0 HA LYS A 25 5.751 -4.457 4.249 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.269 -2.889 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.212 -4.152 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.622 -2.826 6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.939 -1.625 4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.485 -1.080 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.160 -2.289 5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.259 -0.033 6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.560 -1.033 7.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.852 1.428 6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.098 0.295 6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.291 0.395 5.159 1.00 0.00 H new ATOM 411 N HIS A 26 5.028 -4.872 1.236 1.00 0.00 N ATOM 412 CA HIS A 26 4.726 -5.896 0.186 1.00 0.00 C ATOM 413 C HIS A 26 5.877 -6.215 -0.778 1.00 0.00 C ATOM 414 O HIS A 26 6.032 -7.347 -1.192 1.00 0.00 O ATOM 415 CB HIS A 26 3.517 -5.397 -0.606 1.00 0.00 C ATOM 416 CG HIS A 26 2.321 -5.295 0.343 1.00 0.00 C ATOM 417 ND1 HIS A 26 1.941 -6.240 1.142 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.418 -4.271 0.567 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.898 -5.863 1.808 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.543 -4.648 1.477 1.00 0.00 N ATOM 0 H HIS A 26 5.429 -4.005 0.878 1.00 0.00 H new ATOM 0 HA HIS A 26 4.538 -6.835 0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.731 -4.425 -1.051 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.293 -6.080 -1.425 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.397 -7.148 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.429 -3.311 0.072 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.388 -6.471 2.540 1.00 0.00 H new ATOM 428 N SER A 27 6.651 -5.211 -1.102 1.00 0.00 N ATOM 429 CA SER A 27 7.801 -5.402 -2.047 1.00 0.00 C ATOM 430 C SER A 27 9.159 -5.710 -1.395 1.00 0.00 C ATOM 431 O SER A 27 9.772 -6.708 -1.722 1.00 0.00 O ATOM 432 CB SER A 27 7.888 -4.117 -2.901 1.00 0.00 C ATOM 433 OG SER A 27 9.006 -4.273 -3.767 1.00 0.00 O ATOM 0 H SER A 27 6.538 -4.260 -0.752 1.00 0.00 H new ATOM 0 HA SER A 27 7.597 -6.295 -2.637 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.972 -3.971 -3.474 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.010 -3.239 -2.267 1.00 0.00 H new ATOM 0 HG SER A 27 9.097 -3.476 -4.330 1.00 0.00 H new