USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 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 15 SER OG : rot 180:sc= -0.23 USER MOD Set 1.2: A 16 SER OG : rot 180:sc= 0.0233 USER MOD Set 2.1: A 12 SER OG : rot -60:sc= -0.0056 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.87 K(o=-0.88,f=-3.2!) USER MOD Set 3.1: A 5 CYS SG : rot -4:sc= 1.39 USER MOD Set 3.2: A 8 CYS SG : rot -52:sc= -0.527 USER MOD Set 3.3: A 21 HIS : no HD1:sc= -1.51 X(o=-0.68,f=-0.95) USER MOD Set 3.4: A 26 HIS : no HE2:sc= -0.0271 K(o=-0.68,f=-2.1) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -0.0589 (180deg=-0.521) USER MOD Single : A 20 THR OG1 : rot -83:sc= -0.479 USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= -0.145 (180deg=-0.896) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= -0.0395 (180deg=-0.227) USER MOD Single : A 27 SER OG : rot 180:sc= -0.372 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -6.901 6.102 -1.296 1.00 0.00 N ATOM 40 CA TYR A 3 -6.415 5.083 -2.280 1.00 0.00 C ATOM 41 C TYR A 3 -6.523 3.732 -1.561 1.00 0.00 C ATOM 42 O TYR A 3 -6.715 3.721 -0.364 1.00 0.00 O ATOM 43 CB TYR A 3 -4.925 5.336 -2.651 1.00 0.00 C ATOM 44 CG TYR A 3 -4.607 6.826 -2.911 1.00 0.00 C ATOM 45 CD1 TYR A 3 -4.687 7.755 -1.888 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.234 7.262 -4.170 1.00 0.00 C ATOM 47 CE1 TYR A 3 -4.401 9.081 -2.117 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.948 8.595 -4.397 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.029 9.511 -3.369 1.00 0.00 C ATOM 50 OH TYR A 3 -3.738 10.842 -3.588 1.00 0.00 O ATOM 0 HA TYR A 3 -6.998 5.122 -3.200 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.289 4.971 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.675 4.757 -3.540 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.977 7.435 -0.898 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.166 6.554 -4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.469 9.791 -1.306 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.659 8.921 -5.385 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.492 10.973 -4.528 1.00 0.00 H new ATOM 60 N GLN A 4 -6.403 2.637 -2.268 1.00 0.00 N ATOM 61 CA GLN A 4 -6.495 1.302 -1.590 1.00 0.00 C ATOM 62 C GLN A 4 -5.242 0.492 -1.959 1.00 0.00 C ATOM 63 O GLN A 4 -4.523 0.841 -2.875 1.00 0.00 O ATOM 64 CB GLN A 4 -7.792 0.580 -2.057 1.00 0.00 C ATOM 65 CG GLN A 4 -7.963 -0.722 -1.225 1.00 0.00 C ATOM 66 CD GLN A 4 -9.348 -1.336 -1.429 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.768 -1.629 -2.532 1.00 0.00 O ATOM 68 NE2 GLN A 4 -10.087 -1.549 -0.375 1.00 0.00 N ATOM 0 H GLN A 4 -6.247 2.606 -3.275 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.542 1.412 -0.507 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.656 1.231 -1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.732 0.345 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.198 -1.443 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.813 -0.503 -0.168 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.737 -1.304 0.551 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.015 -1.960 -0.477 1.00 0.00 H new ATOM 77 N CYS A 5 -5.023 -0.573 -1.231 1.00 0.00 N ATOM 78 CA CYS A 5 -3.842 -1.454 -1.476 1.00 0.00 C ATOM 79 C CYS A 5 -4.213 -2.627 -2.394 1.00 0.00 C ATOM 80 O CYS A 5 -3.705 -2.688 -3.497 1.00 0.00 O ATOM 81 CB CYS A 5 -3.350 -1.978 -0.127 1.00 0.00 C ATOM 82 SG CYS A 5 -1.978 -3.150 -0.206 1.00 0.00 S ATOM 0 H CYS A 5 -5.624 -0.874 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.057 -0.883 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.046 -1.129 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.185 -2.456 0.385 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.705 -3.416 -1.449 1.00 0.00 H new ATOM 87 N GLN A 6 -5.064 -3.502 -1.903 1.00 0.00 N ATOM 88 CA GLN A 6 -5.554 -4.719 -2.647 1.00 0.00 C ATOM 89 C GLN A 6 -4.658 -5.947 -2.377 1.00 0.00 C ATOM 90 O GLN A 6 -5.015 -7.052 -2.736 1.00 0.00 O ATOM 91 CB GLN A 6 -5.597 -4.458 -4.195 1.00 0.00 C ATOM 92 CG GLN A 6 -6.477 -5.514 -4.887 1.00 0.00 C ATOM 93 CD GLN A 6 -6.418 -5.291 -6.401 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.885 -4.296 -6.919 1.00 0.00 O ATOM 95 NE2 GLN A 6 -5.846 -6.198 -7.143 1.00 0.00 N ATOM 0 H GLN A 6 -5.460 -3.418 -0.967 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.561 -4.923 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.990 -3.461 -4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.588 -4.490 -4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.128 -6.517 -4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.506 -5.438 -4.534 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.452 -7.035 -6.713 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.792 -6.070 -8.154 1.00 0.00 H new ATOM 104 N TYR A 7 -3.524 -5.740 -1.751 1.00 0.00 N ATOM 105 CA TYR A 7 -2.596 -6.886 -1.457 1.00 0.00 C ATOM 106 C TYR A 7 -2.909 -7.463 -0.073 1.00 0.00 C ATOM 107 O TYR A 7 -3.020 -8.664 0.078 1.00 0.00 O ATOM 108 CB TYR A 7 -1.126 -6.405 -1.478 1.00 0.00 C ATOM 109 CG TYR A 7 -0.796 -5.687 -2.798 1.00 0.00 C ATOM 110 CD1 TYR A 7 -1.057 -6.284 -4.023 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.227 -4.424 -2.778 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.753 -5.624 -5.198 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.072 -3.774 -3.953 1.00 0.00 C ATOM 114 CZ TYR A 7 -0.189 -4.366 -5.167 1.00 0.00 C ATOM 115 OH TYR A 7 0.110 -3.697 -6.335 1.00 0.00 O ATOM 0 H TYR A 7 -3.198 -4.828 -1.430 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.738 -7.651 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.949 -5.731 -0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.459 -7.258 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.500 -7.269 -4.058 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.017 -3.946 -1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.958 -6.096 -6.147 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.516 -2.790 -3.922 1.00 0.00 H new ATOM 0 HH TYR A 7 0.500 -2.824 -6.121 1.00 0.00 H new ATOM 125 N CYS A 8 -3.037 -6.587 0.889 1.00 0.00 N ATOM 126 CA CYS A 8 -3.345 -7.012 2.293 1.00 0.00 C ATOM 127 C CYS A 8 -4.769 -6.543 2.637 1.00 0.00 C ATOM 128 O CYS A 8 -5.398 -7.103 3.512 1.00 0.00 O ATOM 129 CB CYS A 8 -2.327 -6.376 3.237 1.00 0.00 C ATOM 130 SG CYS A 8 -2.289 -4.570 3.318 1.00 0.00 S ATOM 0 H CYS A 8 -2.940 -5.580 0.762 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.287 -8.096 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.515 -6.755 4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.335 -6.722 2.946 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.182 -4.084 2.117 1.00 0.00 H new ATOM 135 N GLU A 9 -5.184 -5.517 1.929 1.00 0.00 N ATOM 136 CA GLU A 9 -6.525 -4.841 2.023 1.00 0.00 C ATOM 137 C GLU A 9 -6.470 -3.632 2.973 1.00 0.00 C ATOM 138 O GLU A 9 -7.245 -3.508 3.903 1.00 0.00 O ATOM 139 CB GLU A 9 -7.654 -5.841 2.524 1.00 0.00 C ATOM 140 CG GLU A 9 -7.733 -7.183 1.715 1.00 0.00 C ATOM 141 CD GLU A 9 -7.531 -6.990 0.200 1.00 0.00 C ATOM 142 OE1 GLU A 9 -6.376 -6.857 -0.175 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.528 -6.983 -0.500 1.00 0.00 O ATOM 0 H GLU A 9 -4.587 -5.084 1.225 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.775 -4.503 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.477 -6.073 3.574 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.620 -5.338 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.977 -7.872 2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.703 -7.649 1.889 1.00 0.00 H new ATOM 150 N LEU A 10 -5.528 -2.768 2.686 1.00 0.00 N ATOM 151 CA LEU A 10 -5.318 -1.521 3.494 1.00 0.00 C ATOM 152 C LEU A 10 -5.802 -0.331 2.643 1.00 0.00 C ATOM 153 O LEU A 10 -5.948 -0.462 1.442 1.00 0.00 O ATOM 154 CB LEU A 10 -3.808 -1.366 3.798 1.00 0.00 C ATOM 155 CG LEU A 10 -3.536 -0.226 4.823 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.749 -0.753 6.256 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.106 0.317 4.646 1.00 0.00 C ATOM 0 H LEU A 10 -4.879 -2.876 1.907 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.867 -1.565 4.435 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.418 -2.306 4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.271 -1.158 2.873 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.234 0.592 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.558 0.048 6.970 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.776 -1.101 6.367 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.064 -1.579 6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.927 1.114 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.389 -0.487 4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.988 0.710 3.636 1.00 0.00 H new ATOM 169 N ARG A 11 -6.036 0.785 3.287 1.00 0.00 N ATOM 170 CA ARG A 11 -6.498 2.015 2.574 1.00 0.00 C ATOM 171 C ARG A 11 -5.497 3.128 2.948 1.00 0.00 C ATOM 172 O ARG A 11 -4.826 3.042 3.959 1.00 0.00 O ATOM 173 CB ARG A 11 -7.922 2.360 3.050 1.00 0.00 C ATOM 174 CG ARG A 11 -8.603 3.302 2.021 1.00 0.00 C ATOM 175 CD ARG A 11 -10.046 3.599 2.456 1.00 0.00 C ATOM 176 NE ARG A 11 -10.770 4.198 1.290 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.781 3.568 0.756 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.635 2.323 0.384 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.911 4.204 0.611 1.00 0.00 N ATOM 0 H ARG A 11 -5.924 0.897 4.295 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.533 1.886 1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.508 1.448 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.883 2.841 4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.040 4.232 1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.600 2.839 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.541 2.684 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.055 4.285 3.303 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.473 5.098 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.738 1.854 0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.418 1.821 -0.034 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.992 5.175 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.713 3.730 0.196 1.00 0.00 H new ATOM 193 N SER A 12 -5.430 4.140 2.122 1.00 0.00 N ATOM 194 CA SER A 12 -4.504 5.296 2.346 1.00 0.00 C ATOM 195 C SER A 12 -5.270 6.623 2.408 1.00 0.00 C ATOM 196 O SER A 12 -6.468 6.660 2.206 1.00 0.00 O ATOM 197 CB SER A 12 -3.482 5.333 1.194 1.00 0.00 C ATOM 198 OG SER A 12 -2.828 4.072 1.236 1.00 0.00 O ATOM 0 H SER A 12 -5.995 4.217 1.276 1.00 0.00 H new ATOM 0 HA SER A 12 -3.997 5.165 3.302 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.975 5.489 0.235 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.772 6.150 1.324 1.00 0.00 H new ATOM 0 HG SER A 12 -2.386 3.961 2.104 1.00 0.00 H new ATOM 204 N ALA A 13 -4.528 7.667 2.684 1.00 0.00 N ATOM 205 CA ALA A 13 -5.102 9.045 2.788 1.00 0.00 C ATOM 206 C ALA A 13 -4.551 9.929 1.664 1.00 0.00 C ATOM 207 O ALA A 13 -5.303 10.618 1.005 1.00 0.00 O ATOM 208 CB ALA A 13 -4.727 9.637 4.154 1.00 0.00 C ATOM 0 H ALA A 13 -3.522 7.620 2.846 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.187 8.999 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.140 10.642 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.132 9.008 4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.642 9.682 4.246 1.00 0.00 H new ATOM 214 N ASP A 14 -3.255 9.887 1.482 1.00 0.00 N ATOM 215 CA ASP A 14 -2.588 10.704 0.416 1.00 0.00 C ATOM 216 C ASP A 14 -1.783 9.791 -0.528 1.00 0.00 C ATOM 217 O ASP A 14 -1.485 8.657 -0.209 1.00 0.00 O ATOM 218 CB ASP A 14 -1.682 11.736 1.134 1.00 0.00 C ATOM 219 CG ASP A 14 -1.058 12.744 0.145 1.00 0.00 C ATOM 220 OD1 ASP A 14 -0.051 12.383 -0.445 1.00 0.00 O ATOM 221 OD2 ASP A 14 -1.628 13.816 0.035 1.00 0.00 O ATOM 0 H ASP A 14 -2.619 9.312 2.035 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.319 11.224 -0.203 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.266 12.274 1.880 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.888 11.213 1.667 1.00 0.00 H new ATOM 226 N SER A 15 -1.451 10.313 -1.683 1.00 0.00 N ATOM 227 CA SER A 15 -0.659 9.534 -2.690 1.00 0.00 C ATOM 228 C SER A 15 0.579 8.938 -1.998 1.00 0.00 C ATOM 229 O SER A 15 0.887 7.770 -2.130 1.00 0.00 O ATOM 230 CB SER A 15 -0.257 10.491 -3.824 1.00 0.00 C ATOM 231 OG SER A 15 0.410 11.567 -3.175 1.00 0.00 O ATOM 0 H SER A 15 -1.698 11.258 -1.976 1.00 0.00 H new ATOM 0 HA SER A 15 -1.244 8.714 -3.107 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.396 9.998 -4.544 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.131 10.842 -4.374 1.00 0.00 H new ATOM 0 HG SER A 15 0.700 12.223 -3.843 1.00 0.00 H new ATOM 237 N SER A 16 1.233 9.805 -1.264 1.00 0.00 N ATOM 238 CA SER A 16 2.467 9.450 -0.500 1.00 0.00 C ATOM 239 C SER A 16 2.131 8.283 0.437 1.00 0.00 C ATOM 240 O SER A 16 2.781 7.259 0.408 1.00 0.00 O ATOM 241 CB SER A 16 2.917 10.673 0.319 1.00 0.00 C ATOM 242 OG SER A 16 2.938 11.725 -0.640 1.00 0.00 O ATOM 0 H SER A 16 0.950 10.779 -1.161 1.00 0.00 H new ATOM 0 HA SER A 16 3.272 9.160 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.226 10.887 1.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.899 10.518 0.766 1.00 0.00 H new ATOM 0 HG SER A 16 3.216 12.558 -0.205 1.00 0.00 H new ATOM 248 N ASN A 17 1.118 8.487 1.251 1.00 0.00 N ATOM 249 CA ASN A 17 0.650 7.447 2.231 1.00 0.00 C ATOM 250 C ASN A 17 0.671 6.043 1.594 1.00 0.00 C ATOM 251 O ASN A 17 1.265 5.116 2.108 1.00 0.00 O ATOM 252 CB ASN A 17 -0.777 7.836 2.685 1.00 0.00 C ATOM 253 CG ASN A 17 -1.328 6.872 3.744 1.00 0.00 C ATOM 254 OD1 ASN A 17 -1.382 5.673 3.561 1.00 0.00 O ATOM 255 ND2 ASN A 17 -1.753 7.368 4.871 1.00 0.00 N ATOM 0 H ASN A 17 0.582 9.354 1.278 1.00 0.00 H new ATOM 0 HA ASN A 17 1.317 7.411 3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.765 8.849 3.088 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.442 7.844 1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.127 6.750 5.591 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.711 8.374 5.033 1.00 0.00 H new ATOM 262 N LEU A 18 0.009 5.932 0.472 1.00 0.00 N ATOM 263 CA LEU A 18 -0.044 4.620 -0.243 1.00 0.00 C ATOM 264 C LEU A 18 1.355 4.198 -0.714 1.00 0.00 C ATOM 265 O LEU A 18 1.809 3.126 -0.361 1.00 0.00 O ATOM 266 CB LEU A 18 -0.992 4.747 -1.468 1.00 0.00 C ATOM 267 CG LEU A 18 -1.118 3.367 -2.191 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.952 2.385 -1.334 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.770 3.546 -3.574 1.00 0.00 C ATOM 0 H LEU A 18 -0.498 6.693 0.019 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.418 3.859 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.975 5.088 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.607 5.496 -2.160 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.118 2.954 -2.325 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.031 1.428 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.464 2.238 -0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.949 2.796 -1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.851 2.577 -4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.764 3.977 -3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.157 4.211 -4.182 1.00 0.00 H new ATOM 281 N LYS A 19 1.983 5.043 -1.496 1.00 0.00 N ATOM 282 CA LYS A 19 3.357 4.761 -2.030 1.00 0.00 C ATOM 283 C LYS A 19 4.241 4.098 -0.954 1.00 0.00 C ATOM 284 O LYS A 19 4.797 3.036 -1.163 1.00 0.00 O ATOM 285 CB LYS A 19 3.987 6.090 -2.490 1.00 0.00 C ATOM 286 CG LYS A 19 5.293 5.805 -3.281 1.00 0.00 C ATOM 287 CD LYS A 19 6.022 7.125 -3.632 1.00 0.00 C ATOM 288 CE LYS A 19 6.577 7.803 -2.360 1.00 0.00 C ATOM 289 NZ LYS A 19 7.550 6.906 -1.673 1.00 0.00 N ATOM 0 H LYS A 19 1.593 5.937 -1.794 1.00 0.00 H new ATOM 0 HA LYS A 19 3.283 4.071 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.284 6.639 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.203 6.719 -1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.950 5.168 -2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.058 5.260 -4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.838 6.921 -4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.334 7.802 -4.139 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.063 8.742 -2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.758 8.047 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.155 7.469 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.034 6.196 -1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.141 6.427 -2.382 1.00 0.00 H new ATOM 303 N THR A 20 4.318 4.776 0.167 1.00 0.00 N ATOM 304 CA THR A 20 5.129 4.287 1.320 1.00 0.00 C ATOM 305 C THR A 20 4.606 2.929 1.791 1.00 0.00 C ATOM 306 O THR A 20 5.397 2.007 1.858 1.00 0.00 O ATOM 307 CB THR A 20 5.063 5.316 2.487 1.00 0.00 C ATOM 308 OG1 THR A 20 3.685 5.563 2.697 1.00 0.00 O ATOM 309 CG2 THR A 20 5.644 6.685 2.094 1.00 0.00 C ATOM 0 H THR A 20 3.843 5.664 0.331 1.00 0.00 H new ATOM 0 HA THR A 20 6.166 4.175 1.002 1.00 0.00 H new ATOM 0 HB THR A 20 5.613 4.915 3.338 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.371 6.233 2.054 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.575 7.367 2.942 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.689 6.568 1.807 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.081 7.092 1.254 1.00 0.00 H new ATOM 317 N HIS A 21 3.326 2.822 2.103 1.00 0.00 N ATOM 318 CA HIS A 21 2.783 1.501 2.564 1.00 0.00 C ATOM 319 C HIS A 21 3.354 0.372 1.681 1.00 0.00 C ATOM 320 O HIS A 21 4.004 -0.525 2.178 1.00 0.00 O ATOM 321 CB HIS A 21 1.228 1.517 2.482 1.00 0.00 C ATOM 322 CG HIS A 21 0.761 0.083 2.725 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.042 -0.619 3.774 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.008 -0.759 1.933 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.526 -1.799 3.660 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.121 -1.922 2.531 1.00 0.00 N ATOM 0 H HIS A 21 2.647 3.582 2.058 1.00 0.00 H new ATOM 0 HA HIS A 21 3.079 1.325 3.598 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.808 2.192 3.227 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.895 1.872 1.507 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.410 -0.502 0.971 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.618 -2.580 4.400 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -0.619 -2.744 2.188 1.00 0.00 H new ATOM 334 N ILE A 22 3.089 0.470 0.401 1.00 0.00 N ATOM 335 CA ILE A 22 3.585 -0.544 -0.578 1.00 0.00 C ATOM 336 C ILE A 22 5.093 -0.764 -0.379 1.00 0.00 C ATOM 337 O ILE A 22 5.485 -1.808 0.086 1.00 0.00 O ATOM 338 CB ILE A 22 3.263 -0.037 -2.043 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.790 -0.347 -2.447 1.00 0.00 C ATOM 340 CG2 ILE A 22 4.165 -0.726 -3.105 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.764 0.192 -1.451 1.00 0.00 C ATOM 0 H ILE A 22 2.540 1.224 -0.012 1.00 0.00 H new ATOM 0 HA ILE A 22 3.087 -1.501 -0.421 1.00 0.00 H new ATOM 0 HB ILE A 22 3.443 1.038 -2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.592 0.081 -3.430 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.665 -1.426 -2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.912 -0.350 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.211 -0.508 -2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.005 -1.804 -3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.241 -0.058 -1.792 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.937 -0.256 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.863 1.275 -1.377 1.00 0.00 H new ATOM 353 N LYS A 23 5.893 0.214 -0.718 1.00 0.00 N ATOM 354 CA LYS A 23 7.382 0.107 -0.572 1.00 0.00 C ATOM 355 C LYS A 23 7.905 -0.555 0.716 1.00 0.00 C ATOM 356 O LYS A 23 8.917 -1.227 0.682 1.00 0.00 O ATOM 357 CB LYS A 23 7.975 1.536 -0.704 1.00 0.00 C ATOM 358 CG LYS A 23 7.853 1.988 -2.185 1.00 0.00 C ATOM 359 CD LYS A 23 8.935 1.276 -3.052 1.00 0.00 C ATOM 360 CE LYS A 23 8.515 1.282 -4.533 1.00 0.00 C ATOM 361 NZ LYS A 23 7.276 0.469 -4.700 1.00 0.00 N ATOM 0 H LYS A 23 5.572 1.104 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 23 7.709 -0.570 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.442 2.228 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.019 1.543 -0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.859 1.753 -2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.973 3.069 -2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.894 1.780 -2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.070 0.250 -2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.340 2.304 -4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.316 0.876 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.255 0.061 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.266 -0.297 -3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.442 1.075 -4.564 1.00 0.00 H new ATOM 375 N THR A 24 7.204 -0.350 1.802 1.00 0.00 N ATOM 376 CA THR A 24 7.622 -0.936 3.117 1.00 0.00 C ATOM 377 C THR A 24 7.075 -2.309 3.516 1.00 0.00 C ATOM 378 O THR A 24 7.816 -3.118 4.040 1.00 0.00 O ATOM 379 CB THR A 24 7.260 0.109 4.201 1.00 0.00 C ATOM 380 OG1 THR A 24 7.955 1.294 3.826 1.00 0.00 O ATOM 381 CG2 THR A 24 7.856 -0.234 5.578 1.00 0.00 C ATOM 0 H THR A 24 6.349 0.205 1.836 1.00 0.00 H new ATOM 0 HA THR A 24 8.687 -1.143 3.015 1.00 0.00 H new ATOM 0 HB THR A 24 6.174 0.173 4.268 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.766 2.003 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.570 0.532 6.299 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.478 -1.202 5.907 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.943 -0.276 5.504 1.00 0.00 H new ATOM 389 N LYS A 25 5.821 -2.543 3.268 1.00 0.00 N ATOM 390 CA LYS A 25 5.200 -3.860 3.635 1.00 0.00 C ATOM 391 C LYS A 25 4.982 -4.815 2.457 1.00 0.00 C ATOM 392 O LYS A 25 4.567 -5.940 2.660 1.00 0.00 O ATOM 393 CB LYS A 25 3.857 -3.564 4.330 1.00 0.00 C ATOM 394 CG LYS A 25 4.146 -2.856 5.683 1.00 0.00 C ATOM 395 CD LYS A 25 2.838 -2.534 6.451 1.00 0.00 C ATOM 396 CE LYS A 25 2.036 -3.818 6.768 1.00 0.00 C ATOM 397 NZ LYS A 25 2.862 -4.777 7.557 1.00 0.00 N ATOM 0 H LYS A 25 5.187 -1.879 2.824 1.00 0.00 H new ATOM 0 HA LYS A 25 5.899 -4.379 4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.235 -2.931 3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.305 -4.489 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.782 -3.492 6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.698 -1.934 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.078 -2.015 7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.223 -1.857 5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.136 -3.561 7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.712 -4.288 5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.257 -5.542 7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.603 -5.179 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.303 -4.279 8.357 1.00 0.00 H new ATOM 411 N HIS A 26 5.262 -4.350 1.268 1.00 0.00 N ATOM 412 CA HIS A 26 5.083 -5.201 0.050 1.00 0.00 C ATOM 413 C HIS A 26 6.274 -5.182 -0.910 1.00 0.00 C ATOM 414 O HIS A 26 6.642 -6.213 -1.439 1.00 0.00 O ATOM 415 CB HIS A 26 3.842 -4.732 -0.718 1.00 0.00 C ATOM 416 CG HIS A 26 2.588 -4.936 0.136 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.240 -6.047 0.701 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.587 -4.047 0.481 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.126 -5.886 1.344 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.690 -4.658 1.230 1.00 0.00 N ATOM 0 H HIS A 26 5.610 -3.409 1.085 1.00 0.00 H new ATOM 0 HA HIS A 26 4.981 -6.224 0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.944 -3.680 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.751 -5.288 -1.651 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.765 -6.920 0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.546 -3.010 0.182 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.624 -6.663 1.901 1.00 0.00 H new ATOM 428 N SER A 27 6.825 -4.002 -1.086 1.00 0.00 N ATOM 429 CA SER A 27 7.994 -3.743 -1.996 1.00 0.00 C ATOM 430 C SER A 27 7.770 -4.575 -3.273 1.00 0.00 C ATOM 431 O SER A 27 8.594 -5.364 -3.697 1.00 0.00 O ATOM 432 CB SER A 27 9.309 -4.154 -1.261 1.00 0.00 C ATOM 433 OG SER A 27 9.191 -5.540 -0.975 1.00 0.00 O ATOM 0 H SER A 27 6.493 -3.163 -0.610 1.00 0.00 H new ATOM 0 HA SER A 27 8.081 -2.690 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.181 -3.959 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.438 -3.578 -0.345 1.00 0.00 H new ATOM 0 HG SER A 27 9.998 -5.848 -0.512 1.00 0.00 H new