USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 189 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 THR OG1 : rot 90:sc= 0.576 USER MOD Set 2.1: A 5 CYS SG : rot 147:sc= -0.344 USER MOD Set 2.2: A 8 CYS SG : rot -37:sc= -1.07 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.84 K(o=-4,f=-5.1) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -1.74 K(o=-4,f=-5.2!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.7 K(o=-2.7,f=-10!) USER MOD Single : A 6 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.21) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 179:sc= -0.967 USER MOD Single : A 15 SER OG : rot -14:sc= 0.579 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.129 F(o=-0.96,f=-0.13) USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.514 (180deg=-1.05) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.0369 (180deg=-0.318) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.0844 (180deg=-0.481) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -6.837 6.155 -0.154 1.00 0.00 N ATOM 40 CA TYR A 3 -6.234 5.002 -0.894 1.00 0.00 C ATOM 41 C TYR A 3 -6.399 3.726 -0.065 1.00 0.00 C ATOM 42 O TYR A 3 -6.380 3.782 1.148 1.00 0.00 O ATOM 43 CB TYR A 3 -4.755 5.318 -1.122 1.00 0.00 C ATOM 44 CG TYR A 3 -4.642 6.682 -1.820 1.00 0.00 C ATOM 45 CD1 TYR A 3 -4.881 6.810 -3.174 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.311 7.802 -1.087 1.00 0.00 C ATOM 47 CE1 TYR A 3 -4.793 8.046 -3.782 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.223 9.032 -1.693 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.463 9.164 -3.044 1.00 0.00 C ATOM 50 OH TYR A 3 -4.369 10.401 -3.648 1.00 0.00 O ATOM 0 HA TYR A 3 -6.728 4.847 -1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.222 5.335 -0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.293 4.542 -1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.138 5.940 -3.760 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.119 7.712 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.983 8.138 -4.841 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.964 9.901 -1.107 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.128 11.075 -2.978 1.00 0.00 H new ATOM 60 N GLN A 4 -6.540 2.619 -0.747 1.00 0.00 N ATOM 61 CA GLN A 4 -6.711 1.294 -0.072 1.00 0.00 C ATOM 62 C GLN A 4 -5.504 0.410 -0.418 1.00 0.00 C ATOM 63 O GLN A 4 -4.779 0.694 -1.351 1.00 0.00 O ATOM 64 CB GLN A 4 -8.053 0.681 -0.582 1.00 0.00 C ATOM 65 CG GLN A 4 -8.300 -0.770 -0.089 1.00 0.00 C ATOM 66 CD GLN A 4 -8.416 -0.860 1.442 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.542 -0.477 2.188 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.496 -1.370 1.952 1.00 0.00 N ATOM 0 H GLN A 4 -6.544 2.575 -1.766 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.755 1.384 1.013 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.879 1.313 -0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.056 0.691 -1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.214 -1.154 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.484 -1.409 -0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.243 -1.698 1.340 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.597 -1.442 2.964 1.00 0.00 H new ATOM 77 N CYS A 5 -5.324 -0.644 0.340 1.00 0.00 N ATOM 78 CA CYS A 5 -4.173 -1.572 0.084 1.00 0.00 C ATOM 79 C CYS A 5 -4.614 -2.695 -0.869 1.00 0.00 C ATOM 80 O CYS A 5 -5.779 -3.039 -0.928 1.00 0.00 O ATOM 81 CB CYS A 5 -3.720 -2.148 1.436 1.00 0.00 C ATOM 82 SG CYS A 5 -2.355 -3.335 1.419 1.00 0.00 S ATOM 0 H CYS A 5 -5.922 -0.903 1.124 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.345 -1.041 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.434 -1.315 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.580 -2.630 1.902 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.645 -3.195 2.499 1.00 0.00 H new ATOM 87 N GLN A 6 -3.656 -3.233 -1.584 1.00 0.00 N ATOM 88 CA GLN A 6 -3.928 -4.337 -2.566 1.00 0.00 C ATOM 89 C GLN A 6 -3.267 -5.638 -2.072 1.00 0.00 C ATOM 90 O GLN A 6 -2.779 -6.452 -2.833 1.00 0.00 O ATOM 91 CB GLN A 6 -3.363 -3.841 -3.937 1.00 0.00 C ATOM 92 CG GLN A 6 -3.613 -4.823 -5.115 1.00 0.00 C ATOM 93 CD GLN A 6 -5.098 -5.192 -5.216 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.954 -4.352 -5.408 1.00 0.00 O ATOM 95 NE2 GLN A 6 -5.437 -6.446 -5.090 1.00 0.00 N ATOM 0 H GLN A 6 -2.678 -2.950 -1.529 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.989 -4.564 -2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.814 -2.878 -4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.290 -3.674 -3.838 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.283 -4.368 -6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.019 -5.726 -4.973 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.721 -7.154 -4.929 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.418 -6.718 -5.153 1.00 0.00 H new ATOM 104 N TYR A 7 -3.283 -5.775 -0.771 1.00 0.00 N ATOM 105 CA TYR A 7 -2.696 -6.969 -0.090 1.00 0.00 C ATOM 106 C TYR A 7 -3.648 -7.346 1.044 1.00 0.00 C ATOM 107 O TYR A 7 -4.151 -8.451 1.102 1.00 0.00 O ATOM 108 CB TYR A 7 -1.311 -6.580 0.435 1.00 0.00 C ATOM 109 CG TYR A 7 -0.401 -6.239 -0.757 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.162 -7.248 -1.517 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.143 -4.923 -1.096 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.970 -6.945 -2.592 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.664 -4.623 -2.171 1.00 0.00 C ATOM 114 CZ TYR A 7 1.226 -5.631 -2.926 1.00 0.00 C ATOM 115 OH TYR A 7 2.036 -5.328 -4.003 1.00 0.00 O ATOM 0 H TYR A 7 -3.690 -5.089 -0.135 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.578 -7.823 -0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.389 -5.724 1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.884 -7.400 1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.033 -8.280 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.578 -4.124 -0.513 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.406 -7.742 -3.177 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.858 -3.591 -2.424 1.00 0.00 H new ATOM 0 HH TYR A 7 2.108 -4.355 -4.095 1.00 0.00 H new ATOM 125 N CYS A 8 -3.856 -6.386 1.909 1.00 0.00 N ATOM 126 CA CYS A 8 -4.759 -6.561 3.085 1.00 0.00 C ATOM 127 C CYS A 8 -5.848 -5.481 3.021 1.00 0.00 C ATOM 128 O CYS A 8 -6.087 -4.896 1.979 1.00 0.00 O ATOM 129 CB CYS A 8 -3.944 -6.417 4.380 1.00 0.00 C ATOM 130 SG CYS A 8 -3.308 -4.774 4.803 1.00 0.00 S ATOM 0 H CYS A 8 -3.425 -5.464 1.846 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.219 -7.549 3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.567 -6.757 5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.096 -7.098 4.319 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.938 -4.160 3.719 1.00 0.00 H new ATOM 135 N GLU A 9 -6.470 -5.254 4.150 1.00 0.00 N ATOM 136 CA GLU A 9 -7.556 -4.235 4.261 1.00 0.00 C ATOM 137 C GLU A 9 -7.024 -3.015 5.037 1.00 0.00 C ATOM 138 O GLU A 9 -7.536 -2.617 6.066 1.00 0.00 O ATOM 139 CB GLU A 9 -8.766 -4.908 4.979 1.00 0.00 C ATOM 140 CG GLU A 9 -8.348 -5.549 6.339 1.00 0.00 C ATOM 141 CD GLU A 9 -9.533 -6.223 7.074 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.637 -6.224 6.551 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.251 -6.717 8.154 1.00 0.00 O ATOM 0 H GLU A 9 -6.265 -5.745 5.020 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.882 -3.881 3.283 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.545 -4.166 5.151 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.193 -5.674 4.332 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.568 -6.289 6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.918 -4.780 6.981 1.00 0.00 H new ATOM 150 N PHE A 10 -5.982 -2.461 4.467 1.00 0.00 N ATOM 151 CA PHE A 10 -5.298 -1.263 5.044 1.00 0.00 C ATOM 152 C PHE A 10 -5.604 -0.045 4.168 1.00 0.00 C ATOM 153 O PHE A 10 -5.066 0.117 3.091 1.00 0.00 O ATOM 154 CB PHE A 10 -3.774 -1.523 5.093 1.00 0.00 C ATOM 155 CG PHE A 10 -3.036 -0.249 5.557 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.888 0.031 6.903 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.527 0.642 4.626 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.244 1.181 7.315 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.888 1.795 5.038 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.746 2.064 6.380 1.00 0.00 C ATOM 0 H PHE A 10 -5.566 -2.801 3.600 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.656 -1.073 6.056 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.559 -2.346 5.774 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.416 -1.822 4.108 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.280 -0.656 7.639 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.631 0.434 3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.130 1.389 8.369 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.499 2.487 4.306 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.245 2.966 6.701 1.00 0.00 H new ATOM 170 N ARG A 11 -6.481 0.771 4.686 1.00 0.00 N ATOM 171 CA ARG A 11 -6.907 2.017 3.978 1.00 0.00 C ATOM 172 C ARG A 11 -6.308 3.198 4.743 1.00 0.00 C ATOM 173 O ARG A 11 -6.368 3.256 5.957 1.00 0.00 O ATOM 174 CB ARG A 11 -8.463 2.063 3.951 1.00 0.00 C ATOM 175 CG ARG A 11 -9.088 1.695 5.325 1.00 0.00 C ATOM 176 CD ARG A 11 -10.601 1.468 5.151 1.00 0.00 C ATOM 177 NE ARG A 11 -10.797 0.350 4.173 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.356 -0.767 4.552 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.657 -0.853 4.559 1.00 0.00 N ATOM 180 NH2 ARG A 11 -10.586 -1.758 4.909 1.00 0.00 N ATOM 0 H ARG A 11 -6.931 0.625 5.590 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.559 2.051 2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.790 3.062 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.831 1.374 3.191 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.617 0.796 5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.909 2.494 6.045 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.061 1.221 6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.083 2.377 4.791 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.492 0.462 3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.222 -0.054 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.109 -1.719 4.852 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.572 -1.649 4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.998 -2.641 5.209 1.00 0.00 H new ATOM 194 N SER A 12 -5.746 4.107 3.987 1.00 0.00 N ATOM 195 CA SER A 12 -5.095 5.328 4.572 1.00 0.00 C ATOM 196 C SER A 12 -5.471 6.549 3.723 1.00 0.00 C ATOM 197 O SER A 12 -5.878 6.388 2.591 1.00 0.00 O ATOM 198 CB SER A 12 -3.577 5.011 4.575 1.00 0.00 C ATOM 199 OG SER A 12 -3.557 3.733 5.169 1.00 0.00 O ATOM 0 H SER A 12 -5.708 4.057 2.969 1.00 0.00 H new ATOM 0 HA SER A 12 -5.419 5.566 5.585 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.158 5.002 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.007 5.740 5.151 1.00 0.00 H new ATOM 0 HG SER A 12 -2.633 3.409 5.218 1.00 0.00 H new ATOM 205 N ALA A 13 -5.328 7.730 4.276 1.00 0.00 N ATOM 206 CA ALA A 13 -5.679 8.979 3.518 1.00 0.00 C ATOM 207 C ALA A 13 -4.482 9.930 3.405 1.00 0.00 C ATOM 208 O ALA A 13 -4.604 11.119 3.634 1.00 0.00 O ATOM 209 CB ALA A 13 -6.851 9.659 4.253 1.00 0.00 C ATOM 0 H ALA A 13 -4.982 7.886 5.223 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.965 8.720 2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.130 10.571 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.704 8.981 4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.548 9.906 5.271 1.00 0.00 H new ATOM 215 N ASP A 14 -3.352 9.370 3.049 1.00 0.00 N ATOM 216 CA ASP A 14 -2.113 10.195 2.900 1.00 0.00 C ATOM 217 C ASP A 14 -1.473 10.004 1.519 1.00 0.00 C ATOM 218 O ASP A 14 -1.292 10.975 0.811 1.00 0.00 O ATOM 219 CB ASP A 14 -1.139 9.789 4.011 1.00 0.00 C ATOM 220 CG ASP A 14 0.179 10.563 3.848 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.163 11.765 4.064 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.131 9.886 3.508 1.00 0.00 O ATOM 0 H ASP A 14 -3.234 8.376 2.855 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.365 11.252 2.985 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.577 9.998 4.987 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.950 8.716 3.969 1.00 0.00 H new ATOM 227 N SER A 15 -1.164 8.759 1.230 1.00 0.00 N ATOM 228 CA SER A 15 -0.525 8.248 -0.040 1.00 0.00 C ATOM 229 C SER A 15 0.840 7.647 0.300 1.00 0.00 C ATOM 230 O SER A 15 1.034 6.462 0.105 1.00 0.00 O ATOM 231 CB SER A 15 -0.285 9.365 -1.115 1.00 0.00 C ATOM 232 OG SER A 15 -1.577 9.820 -1.477 1.00 0.00 O ATOM 0 H SER A 15 -1.348 8.004 1.891 1.00 0.00 H new ATOM 0 HA SER A 15 -1.217 7.517 -0.460 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.319 10.177 -0.710 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.250 8.971 -1.979 1.00 0.00 H new ATOM 0 HG SER A 15 -2.250 9.189 -1.148 1.00 0.00 H new ATOM 238 N SER A 16 1.754 8.456 0.794 1.00 0.00 N ATOM 239 CA SER A 16 3.111 7.917 1.154 1.00 0.00 C ATOM 240 C SER A 16 2.846 6.765 2.114 1.00 0.00 C ATOM 241 O SER A 16 3.305 5.669 1.897 1.00 0.00 O ATOM 242 CB SER A 16 3.954 9.001 1.851 1.00 0.00 C ATOM 243 OG SER A 16 5.161 8.360 2.259 1.00 0.00 O ATOM 0 H SER A 16 1.622 9.453 0.962 1.00 0.00 H new ATOM 0 HA SER A 16 3.665 7.597 0.271 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.162 9.829 1.173 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.424 9.416 2.708 1.00 0.00 H new ATOM 0 HG SER A 16 5.740 9.009 2.710 1.00 0.00 H new ATOM 249 N ASN A 17 2.107 7.092 3.144 1.00 0.00 N ATOM 250 CA ASN A 17 1.710 6.126 4.207 1.00 0.00 C ATOM 251 C ASN A 17 1.370 4.768 3.586 1.00 0.00 C ATOM 252 O ASN A 17 1.877 3.754 4.018 1.00 0.00 O ATOM 253 CB ASN A 17 0.481 6.684 4.957 1.00 0.00 C ATOM 254 CG ASN A 17 0.062 5.804 6.155 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.773 4.764 6.511 1.00 0.00 O flip ATOM 256 ND2 ASN A 17 -0.938 6.066 6.791 1.00 0.00 N flip ATOM 0 H ASN A 17 1.748 8.035 3.294 1.00 0.00 H new ATOM 0 HA ASN A 17 2.537 5.991 4.904 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.703 7.691 5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.355 6.768 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.509 6.871 6.534 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.207 5.481 7.582 1.00 0.00 H new ATOM 263 N LEU A 18 0.529 4.786 2.578 1.00 0.00 N ATOM 264 CA LEU A 18 0.144 3.500 1.921 1.00 0.00 C ATOM 265 C LEU A 18 1.319 2.826 1.192 1.00 0.00 C ATOM 266 O LEU A 18 1.563 1.654 1.390 1.00 0.00 O ATOM 267 CB LEU A 18 -1.013 3.812 0.946 1.00 0.00 C ATOM 268 CG LEU A 18 -1.440 2.545 0.159 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.897 1.421 1.120 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.627 2.917 -0.745 1.00 0.00 C ATOM 0 H LEU A 18 0.099 5.624 2.188 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.168 2.785 2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.865 4.203 1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.704 4.590 0.248 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.589 2.188 -0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.191 0.545 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.077 1.157 1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.746 1.768 1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.944 2.040 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.455 3.273 -0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.325 3.703 -1.437 1.00 0.00 H new ATOM 282 N LYS A 19 2.019 3.555 0.365 1.00 0.00 N ATOM 283 CA LYS A 19 3.180 2.943 -0.366 1.00 0.00 C ATOM 284 C LYS A 19 4.156 2.333 0.639 1.00 0.00 C ATOM 285 O LYS A 19 4.584 1.204 0.505 1.00 0.00 O ATOM 286 CB LYS A 19 3.893 4.036 -1.188 1.00 0.00 C ATOM 287 CG LYS A 19 2.925 4.692 -2.193 1.00 0.00 C ATOM 288 CD LYS A 19 3.642 5.889 -2.859 1.00 0.00 C ATOM 289 CE LYS A 19 2.684 6.591 -3.834 1.00 0.00 C ATOM 290 NZ LYS A 19 1.505 7.128 -3.097 1.00 0.00 N ATOM 0 H LYS A 19 1.844 4.539 0.161 1.00 0.00 H new ATOM 0 HA LYS A 19 2.821 2.160 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.296 4.795 -0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.738 3.601 -1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.616 3.969 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.021 5.028 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.980 6.592 -2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.529 5.544 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.203 7.402 -4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.355 5.890 -4.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.038 7.857 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.835 6.356 -2.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.819 7.546 -2.198 1.00 0.00 H new ATOM 304 N THR A 20 4.479 3.116 1.629 1.00 0.00 N ATOM 305 CA THR A 20 5.414 2.675 2.696 1.00 0.00 C ATOM 306 C THR A 20 4.811 1.403 3.306 1.00 0.00 C ATOM 307 O THR A 20 5.492 0.401 3.390 1.00 0.00 O ATOM 308 CB THR A 20 5.535 3.836 3.718 1.00 0.00 C ATOM 309 OG1 THR A 20 5.910 4.959 2.926 1.00 0.00 O ATOM 310 CG2 THR A 20 6.749 3.627 4.644 1.00 0.00 C ATOM 0 H THR A 20 4.125 4.065 1.744 1.00 0.00 H new ATOM 0 HA THR A 20 6.417 2.445 2.337 1.00 0.00 H new ATOM 0 HB THR A 20 4.616 3.926 4.298 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.105 5.427 2.620 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.813 4.453 5.352 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.634 2.690 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.660 3.589 4.047 1.00 0.00 H new ATOM 318 N HIS A 21 3.565 1.478 3.715 1.00 0.00 N ATOM 319 CA HIS A 21 2.865 0.302 4.314 1.00 0.00 C ATOM 320 C HIS A 21 3.145 -0.936 3.437 1.00 0.00 C ATOM 321 O HIS A 21 3.620 -1.932 3.938 1.00 0.00 O ATOM 322 CB HIS A 21 1.350 0.628 4.380 1.00 0.00 C ATOM 323 CG HIS A 21 0.543 -0.642 4.648 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.320 -1.180 5.801 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.092 -1.473 3.744 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.388 -2.254 5.646 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.661 -2.470 4.382 1.00 0.00 N ATOM 0 H HIS A 21 2.996 2.322 3.656 1.00 0.00 H new ATOM 0 HA HIS A 21 3.220 0.090 5.322 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.163 1.358 5.167 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.028 1.080 3.442 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.650 -0.816 6.695 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.116 -1.325 2.675 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.712 -2.891 6.456 1.00 0.00 H new ATOM 335 N ILE A 22 2.854 -0.850 2.161 1.00 0.00 N ATOM 336 CA ILE A 22 3.105 -2.015 1.257 1.00 0.00 C ATOM 337 C ILE A 22 4.542 -2.560 1.365 1.00 0.00 C ATOM 338 O ILE A 22 4.728 -3.748 1.522 1.00 0.00 O ATOM 339 CB ILE A 22 2.790 -1.571 -0.199 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.260 -1.276 -0.287 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.181 -2.711 -1.183 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.898 -0.643 -1.639 1.00 0.00 C ATOM 0 H ILE A 22 2.455 -0.027 1.709 1.00 0.00 H new ATOM 0 HA ILE A 22 2.455 -2.836 1.560 1.00 0.00 H new ATOM 0 HB ILE A 22 3.356 -0.679 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.699 -2.201 -0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.968 -0.606 0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.961 -2.401 -2.205 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.246 -2.923 -1.090 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.610 -3.609 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.174 -0.448 -1.674 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.442 0.294 -1.759 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.169 -1.326 -2.444 1.00 0.00 H new ATOM 354 N LYS A 23 5.514 -1.689 1.282 1.00 0.00 N ATOM 355 CA LYS A 23 6.936 -2.157 1.375 1.00 0.00 C ATOM 356 C LYS A 23 7.355 -2.732 2.744 1.00 0.00 C ATOM 357 O LYS A 23 8.076 -3.709 2.785 1.00 0.00 O ATOM 358 CB LYS A 23 7.848 -0.967 1.003 1.00 0.00 C ATOM 359 CG LYS A 23 7.527 -0.449 -0.431 1.00 0.00 C ATOM 360 CD LYS A 23 7.812 -1.541 -1.495 1.00 0.00 C ATOM 361 CE LYS A 23 7.455 -1.030 -2.901 1.00 0.00 C ATOM 362 NZ LYS A 23 8.278 0.162 -3.253 1.00 0.00 N ATOM 0 H LYS A 23 5.391 -0.684 1.155 1.00 0.00 H new ATOM 0 HA LYS A 23 7.038 -2.995 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.713 -0.161 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.893 -1.273 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.481 -0.147 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.126 0.436 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.864 -1.824 -1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.233 -2.437 -1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.619 -1.821 -3.633 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.397 -0.772 -2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.214 0.338 -4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.925 0.993 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.270 -0.012 -2.993 1.00 0.00 H new ATOM 376 N THR A 24 6.893 -2.114 3.801 1.00 0.00 N ATOM 377 CA THR A 24 7.217 -2.550 5.201 1.00 0.00 C ATOM 378 C THR A 24 6.388 -3.746 5.720 1.00 0.00 C ATOM 379 O THR A 24 6.913 -4.599 6.407 1.00 0.00 O ATOM 380 CB THR A 24 7.009 -1.336 6.134 1.00 0.00 C ATOM 381 OG1 THR A 24 7.892 -0.339 5.630 1.00 0.00 O ATOM 382 CG2 THR A 24 7.518 -1.604 7.567 1.00 0.00 C ATOM 0 H THR A 24 6.284 -1.297 3.753 1.00 0.00 H new ATOM 0 HA THR A 24 8.249 -2.901 5.192 1.00 0.00 H new ATOM 0 HB THR A 24 5.949 -1.083 6.163 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.815 0.472 6.175 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.349 -0.721 8.184 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.980 -2.452 7.992 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.584 -1.828 7.538 1.00 0.00 H new ATOM 390 N LYS A 25 5.128 -3.776 5.381 1.00 0.00 N ATOM 391 CA LYS A 25 4.198 -4.865 5.811 1.00 0.00 C ATOM 392 C LYS A 25 4.166 -5.991 4.786 1.00 0.00 C ATOM 393 O LYS A 25 4.169 -7.149 5.158 1.00 0.00 O ATOM 394 CB LYS A 25 2.770 -4.296 5.972 1.00 0.00 C ATOM 395 CG LYS A 25 2.686 -3.316 7.169 1.00 0.00 C ATOM 396 CD LYS A 25 2.948 -4.051 8.512 1.00 0.00 C ATOM 397 CE LYS A 25 2.648 -3.102 9.691 1.00 0.00 C ATOM 398 NZ LYS A 25 1.192 -2.779 9.737 1.00 0.00 N ATOM 0 H LYS A 25 4.687 -3.063 4.801 1.00 0.00 H new ATOM 0 HA LYS A 25 4.556 -5.261 6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.476 -3.782 5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.065 -5.114 6.119 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.415 -2.516 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.701 -2.849 7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.321 -4.940 8.580 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.984 -4.387 8.558 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.954 -3.567 10.628 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.228 -2.185 9.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.935 -2.470 10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.984 -2.017 9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.641 -3.625 9.486 1.00 0.00 H new ATOM 412 N HIS A 26 4.131 -5.627 3.530 1.00 0.00 N ATOM 413 CA HIS A 26 4.095 -6.668 2.452 1.00 0.00 C ATOM 414 C HIS A 26 5.455 -6.715 1.737 1.00 0.00 C ATOM 415 O HIS A 26 5.564 -6.461 0.552 1.00 0.00 O ATOM 416 CB HIS A 26 2.956 -6.305 1.473 1.00 0.00 C ATOM 417 CG HIS A 26 1.651 -6.160 2.260 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.070 -7.107 2.926 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.829 -5.067 2.437 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.018 -6.657 3.472 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.201 -5.393 3.187 1.00 0.00 N ATOM 0 H HIS A 26 4.126 -4.661 3.203 1.00 0.00 H new ATOM 0 HA HIS A 26 3.906 -7.657 2.870 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.188 -5.375 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.853 -7.078 0.712 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.005 -4.086 2.020 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.685 -7.248 4.082 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.972 -4.793 3.481 1.00 0.00 H new