USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=13 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 ASN : amide:sc= -2.99! K(o=-3!,f=-0.018) USER MOD Set 2.1: A 5 CYS SG : rot 166:sc= -1.8! USER MOD Set 2.2: A 8 CYS SG : rot -49:sc= -0.573 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.856 K(o=-4.4,f=-6.1!) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -1.15 K(o=-4.4,f=-5.4) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.435 X(o=0.44,f=-0.0048) 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 12 SER OG : rot 120:sc= -0.836 USER MOD Single : A 15 SER OG : rot -52:sc= 0.359 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 150:sc= -0.641 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= -0.0144 (180deg=-0.215) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.141 6.232 -1.320 1.00 0.00 N ATOM 40 CA TYR A 3 -6.345 5.347 -2.223 1.00 0.00 C ATOM 41 C TYR A 3 -6.348 3.991 -1.509 1.00 0.00 C ATOM 42 O TYR A 3 -6.437 3.965 -0.298 1.00 0.00 O ATOM 43 CB TYR A 3 -4.894 5.883 -2.351 1.00 0.00 C ATOM 44 CG TYR A 3 -4.851 7.271 -3.021 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.453 8.379 -2.445 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.199 7.429 -4.230 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.407 9.609 -3.065 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.152 8.660 -4.847 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.754 9.758 -4.270 1.00 0.00 C ATOM 50 OH TYR A 3 -4.702 10.986 -4.893 1.00 0.00 O ATOM 0 HA TYR A 3 -6.754 5.293 -3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.441 5.943 -1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.297 5.180 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.964 8.277 -1.499 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.722 6.579 -4.695 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.885 10.461 -2.604 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.639 8.766 -5.791 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.201 10.906 -5.731 1.00 0.00 H new ATOM 60 N GLN A 4 -6.245 2.907 -2.234 1.00 0.00 N ATOM 61 CA GLN A 4 -6.251 1.567 -1.560 1.00 0.00 C ATOM 62 C GLN A 4 -5.126 0.642 -2.040 1.00 0.00 C ATOM 63 O GLN A 4 -4.560 0.837 -3.098 1.00 0.00 O ATOM 64 CB GLN A 4 -7.651 0.959 -1.816 1.00 0.00 C ATOM 65 CG GLN A 4 -7.748 -0.473 -1.256 1.00 0.00 C ATOM 66 CD GLN A 4 -9.217 -0.888 -1.157 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.995 -0.747 -2.080 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.627 -1.411 -0.035 1.00 0.00 N ATOM 0 H GLN A 4 -6.158 2.887 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.059 1.685 -0.494 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.413 1.586 -1.352 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.855 0.948 -2.887 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.207 -1.164 -1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.279 -0.522 -0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.975 -1.530 0.740 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.600 -1.701 0.067 1.00 0.00 H new ATOM 77 N CYS A 5 -4.855 -0.341 -1.216 1.00 0.00 N ATOM 78 CA CYS A 5 -3.795 -1.351 -1.511 1.00 0.00 C ATOM 79 C CYS A 5 -4.468 -2.643 -1.994 1.00 0.00 C ATOM 80 O CYS A 5 -5.576 -2.950 -1.598 1.00 0.00 O ATOM 81 CB CYS A 5 -3.007 -1.621 -0.229 1.00 0.00 C ATOM 82 SG CYS A 5 -1.698 -2.863 -0.322 1.00 0.00 S ATOM 0 H CYS A 5 -5.338 -0.487 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.118 -0.985 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.561 -0.682 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.711 -1.927 0.544 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.935 -2.769 0.726 1.00 0.00 H new ATOM 87 N GLN A 6 -3.762 -3.358 -2.834 1.00 0.00 N ATOM 88 CA GLN A 6 -4.285 -4.645 -3.394 1.00 0.00 C ATOM 89 C GLN A 6 -3.320 -5.778 -3.015 1.00 0.00 C ATOM 90 O GLN A 6 -3.010 -6.650 -3.803 1.00 0.00 O ATOM 91 CB GLN A 6 -4.392 -4.486 -4.931 1.00 0.00 C ATOM 92 CG GLN A 6 -5.378 -3.343 -5.265 1.00 0.00 C ATOM 93 CD GLN A 6 -5.450 -3.148 -6.786 1.00 0.00 C ATOM 94 OE1 GLN A 6 -4.462 -2.885 -7.443 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.604 -3.270 -7.385 1.00 0.00 N ATOM 0 H GLN A 6 -2.831 -3.101 -3.161 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.269 -4.888 -2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.411 -4.269 -5.354 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.734 -5.418 -5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.367 -3.577 -4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.055 -2.419 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.439 -3.491 -6.843 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.670 -3.145 -8.395 1.00 0.00 H new ATOM 104 N TYR A 7 -2.882 -5.702 -1.784 1.00 0.00 N ATOM 105 CA TYR A 7 -1.934 -6.706 -1.214 1.00 0.00 C ATOM 106 C TYR A 7 -2.437 -7.183 0.151 1.00 0.00 C ATOM 107 O TYR A 7 -2.380 -8.363 0.439 1.00 0.00 O ATOM 108 CB TYR A 7 -0.551 -6.048 -1.094 1.00 0.00 C ATOM 109 CG TYR A 7 -0.050 -5.702 -2.506 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.283 -6.712 -3.388 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.065 -4.388 -2.923 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.723 -6.415 -4.656 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.507 -4.095 -4.195 1.00 0.00 C ATOM 114 CZ TYR A 7 0.838 -5.106 -5.070 1.00 0.00 C ATOM 115 OH TYR A 7 1.279 -4.811 -6.343 1.00 0.00 O ATOM 0 H TYR A 7 -3.150 -4.964 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.864 -7.578 -1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.612 -5.148 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.148 -6.723 -0.599 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.197 -7.743 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.193 -3.586 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.981 -7.215 -5.334 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.595 -3.065 -4.508 1.00 0.00 H new ATOM 0 HH TYR A 7 1.298 -3.839 -6.465 1.00 0.00 H new ATOM 125 N CYS A 8 -2.908 -6.251 0.946 1.00 0.00 N ATOM 126 CA CYS A 8 -3.431 -6.594 2.308 1.00 0.00 C ATOM 127 C CYS A 8 -4.930 -6.291 2.433 1.00 0.00 C ATOM 128 O CYS A 8 -5.670 -7.152 2.865 1.00 0.00 O ATOM 129 CB CYS A 8 -2.641 -5.792 3.351 1.00 0.00 C ATOM 130 SG CYS A 8 -2.572 -3.990 3.186 1.00 0.00 S ATOM 0 H CYS A 8 -2.953 -5.260 0.708 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.303 -7.664 2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.061 -6.019 4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.617 -6.164 3.349 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.246 -3.678 1.967 1.00 0.00 H new ATOM 135 N GLU A 9 -5.298 -5.091 2.042 1.00 0.00 N ATOM 136 CA GLU A 9 -6.711 -4.553 2.070 1.00 0.00 C ATOM 137 C GLU A 9 -6.686 -3.055 2.414 1.00 0.00 C ATOM 138 O GLU A 9 -7.441 -2.294 1.842 1.00 0.00 O ATOM 139 CB GLU A 9 -7.616 -5.253 3.150 1.00 0.00 C ATOM 140 CG GLU A 9 -7.031 -5.122 4.586 1.00 0.00 C ATOM 141 CD GLU A 9 -7.824 -6.037 5.538 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.993 -5.747 5.732 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.212 -6.981 6.014 1.00 0.00 O ATOM 0 H GLU A 9 -4.628 -4.413 1.678 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.127 -4.746 1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.613 -4.814 3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.726 -6.308 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.977 -5.399 4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.090 -4.087 4.923 1.00 0.00 H new ATOM 150 N LEU A 10 -5.823 -2.718 3.345 1.00 0.00 N ATOM 151 CA LEU A 10 -5.615 -1.319 3.850 1.00 0.00 C ATOM 152 C LEU A 10 -5.992 -0.179 2.892 1.00 0.00 C ATOM 153 O LEU A 10 -5.810 -0.265 1.692 1.00 0.00 O ATOM 154 CB LEU A 10 -4.120 -1.207 4.269 1.00 0.00 C ATOM 155 CG LEU A 10 -3.772 0.220 4.821 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.633 0.092 5.853 1.00 0.00 C ATOM 157 CD2 LEU A 10 -3.243 1.132 3.677 1.00 0.00 C ATOM 0 H LEU A 10 -5.218 -3.400 3.802 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.308 -1.178 4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.900 -1.955 5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.485 -1.429 3.411 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.673 0.647 5.261 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.383 1.079 6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.955 -0.551 6.672 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.755 -0.342 5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.007 2.118 4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.345 0.690 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.007 1.228 2.905 1.00 0.00 H new ATOM 169 N ARG A 11 -6.506 0.860 3.496 1.00 0.00 N ATOM 170 CA ARG A 11 -6.935 2.070 2.739 1.00 0.00 C ATOM 171 C ARG A 11 -6.189 3.271 3.350 1.00 0.00 C ATOM 172 O ARG A 11 -5.941 3.306 4.539 1.00 0.00 O ATOM 173 CB ARG A 11 -8.460 2.213 2.903 1.00 0.00 C ATOM 174 CG ARG A 11 -9.093 2.829 1.643 1.00 0.00 C ATOM 175 CD ARG A 11 -10.600 3.018 1.907 1.00 0.00 C ATOM 176 NE ARG A 11 -11.283 3.346 0.618 1.00 0.00 N ATOM 177 CZ ARG A 11 -12.166 2.513 0.121 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.906 1.232 0.100 1.00 0.00 N ATOM 179 NH2 ARG A 11 -13.289 2.991 -0.343 1.00 0.00 N ATOM 0 H ARG A 11 -6.649 0.920 4.504 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.706 2.006 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.902 1.236 3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.680 2.839 3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.625 3.785 1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.936 2.179 0.782 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.024 2.110 2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.758 3.818 2.631 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.063 4.213 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.020 0.885 0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.589 0.579 -0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.466 3.995 -0.315 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.989 2.360 -0.734 1.00 0.00 H new ATOM 193 N SER A 12 -5.859 4.214 2.508 1.00 0.00 N ATOM 194 CA SER A 12 -5.134 5.452 2.940 1.00 0.00 C ATOM 195 C SER A 12 -5.974 6.643 2.479 1.00 0.00 C ATOM 196 O SER A 12 -6.838 6.478 1.640 1.00 0.00 O ATOM 197 CB SER A 12 -3.736 5.506 2.277 1.00 0.00 C ATOM 198 OG SER A 12 -3.977 5.552 0.877 1.00 0.00 O ATOM 0 H SER A 12 -6.067 4.179 1.510 1.00 0.00 H new ATOM 0 HA SER A 12 -4.996 5.465 4.021 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.179 6.383 2.608 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.142 4.632 2.544 1.00 0.00 H new ATOM 0 HG SER A 12 -3.595 6.375 0.506 1.00 0.00 H new ATOM 204 N ALA A 13 -5.694 7.800 3.017 1.00 0.00 N ATOM 205 CA ALA A 13 -6.465 9.021 2.627 1.00 0.00 C ATOM 206 C ALA A 13 -5.614 9.971 1.785 1.00 0.00 C ATOM 207 O ALA A 13 -6.081 11.024 1.402 1.00 0.00 O ATOM 208 CB ALA A 13 -6.933 9.718 3.907 1.00 0.00 C ATOM 0 H ALA A 13 -4.963 7.955 3.712 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.321 8.730 2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.499 10.613 3.648 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.567 9.041 4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.067 9.997 4.507 1.00 0.00 H new ATOM 214 N ASP A 14 -4.393 9.575 1.528 1.00 0.00 N ATOM 215 CA ASP A 14 -3.475 10.423 0.710 1.00 0.00 C ATOM 216 C ASP A 14 -2.703 9.560 -0.290 1.00 0.00 C ATOM 217 O ASP A 14 -2.842 8.350 -0.301 1.00 0.00 O ATOM 218 CB ASP A 14 -2.508 11.149 1.670 1.00 0.00 C ATOM 219 CG ASP A 14 -3.327 11.999 2.662 1.00 0.00 C ATOM 220 OD1 ASP A 14 -3.936 12.948 2.196 1.00 0.00 O ATOM 221 OD2 ASP A 14 -3.304 11.649 3.831 1.00 0.00 O ATOM 0 H ASP A 14 -3.991 8.695 1.852 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.046 11.155 0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.899 10.424 2.210 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.824 11.783 1.106 1.00 0.00 H new ATOM 226 N SER A 15 -1.921 10.249 -1.084 1.00 0.00 N ATOM 227 CA SER A 15 -1.073 9.605 -2.133 1.00 0.00 C ATOM 228 C SER A 15 0.381 9.888 -1.695 1.00 0.00 C ATOM 229 O SER A 15 1.244 10.181 -2.501 1.00 0.00 O ATOM 230 CB SER A 15 -1.369 10.263 -3.490 1.00 0.00 C ATOM 231 OG SER A 15 -0.626 9.511 -4.443 1.00 0.00 O ATOM 0 H SER A 15 -1.834 11.265 -1.046 1.00 0.00 H new ATOM 0 HA SER A 15 -1.259 8.536 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.435 10.238 -3.715 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.067 11.310 -3.493 1.00 0.00 H new ATOM 0 HG SER A 15 0.308 9.446 -4.153 1.00 0.00 H new ATOM 237 N SER A 16 0.589 9.783 -0.404 1.00 0.00 N ATOM 238 CA SER A 16 1.931 10.025 0.210 1.00 0.00 C ATOM 239 C SER A 16 2.403 8.768 0.932 1.00 0.00 C ATOM 240 O SER A 16 3.517 8.323 0.729 1.00 0.00 O ATOM 241 CB SER A 16 1.818 11.202 1.204 1.00 0.00 C ATOM 242 OG SER A 16 3.127 11.390 1.729 1.00 0.00 O ATOM 0 H SER A 16 -0.137 9.532 0.267 1.00 0.00 H new ATOM 0 HA SER A 16 2.656 10.271 -0.565 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.463 12.104 0.704 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.106 10.977 1.998 1.00 0.00 H new ATOM 0 HG SER A 16 3.119 12.131 2.370 1.00 0.00 H new ATOM 248 N ASN A 17 1.535 8.235 1.754 1.00 0.00 N ATOM 249 CA ASN A 17 1.886 7.001 2.518 1.00 0.00 C ATOM 250 C ASN A 17 1.223 5.766 1.897 1.00 0.00 C ATOM 251 O ASN A 17 0.870 4.825 2.580 1.00 0.00 O ATOM 252 CB ASN A 17 1.431 7.215 3.985 1.00 0.00 C ATOM 253 CG ASN A 17 2.200 8.378 4.649 1.00 0.00 C ATOM 254 OD1 ASN A 17 2.001 8.673 5.809 1.00 0.00 O ATOM 255 ND2 ASN A 17 3.080 9.065 3.969 1.00 0.00 N ATOM 0 H ASN A 17 0.599 8.601 1.929 1.00 0.00 H new ATOM 0 HA ASN A 17 2.961 6.823 2.485 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.361 7.423 4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.590 6.299 4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.584 9.832 4.415 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.263 8.834 2.992 1.00 0.00 H new ATOM 262 N LEU A 18 1.087 5.830 0.594 1.00 0.00 N ATOM 263 CA LEU A 18 0.471 4.721 -0.198 1.00 0.00 C ATOM 264 C LEU A 18 1.646 4.112 -0.968 1.00 0.00 C ATOM 265 O LEU A 18 1.966 2.955 -0.794 1.00 0.00 O ATOM 266 CB LEU A 18 -0.607 5.315 -1.159 1.00 0.00 C ATOM 267 CG LEU A 18 -1.447 4.225 -1.930 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.601 3.398 -2.917 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.157 3.266 -0.945 1.00 0.00 C ATOM 0 H LEU A 18 1.386 6.627 0.033 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.035 3.972 0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.287 5.943 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.115 5.961 -1.886 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.188 4.779 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.236 2.666 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.158 4.061 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.191 2.882 -2.374 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.728 2.526 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.413 2.760 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.831 3.835 -0.305 1.00 0.00 H new ATOM 281 N LYS A 19 2.258 4.914 -1.806 1.00 0.00 N ATOM 282 CA LYS A 19 3.429 4.450 -2.623 1.00 0.00 C ATOM 283 C LYS A 19 4.388 3.690 -1.694 1.00 0.00 C ATOM 284 O LYS A 19 4.720 2.538 -1.910 1.00 0.00 O ATOM 285 CB LYS A 19 4.151 5.674 -3.228 1.00 0.00 C ATOM 286 CG LYS A 19 3.179 6.618 -3.984 1.00 0.00 C ATOM 287 CD LYS A 19 2.531 5.920 -5.197 1.00 0.00 C ATOM 288 CE LYS A 19 1.644 6.940 -5.942 1.00 0.00 C ATOM 289 NZ LYS A 19 1.025 6.300 -7.138 1.00 0.00 N ATOM 0 H LYS A 19 1.993 5.886 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 19 3.096 3.801 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.648 6.229 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.928 5.333 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.400 6.960 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.719 7.503 -4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.300 5.531 -5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.934 5.069 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.866 7.313 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.241 7.799 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.429 6.994 -7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.773 5.965 -7.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.440 5.494 -6.837 1.00 0.00 H new ATOM 303 N THR A 20 4.781 4.410 -0.672 1.00 0.00 N ATOM 304 CA THR A 20 5.712 3.884 0.368 1.00 0.00 C ATOM 305 C THR A 20 5.144 2.606 0.997 1.00 0.00 C ATOM 306 O THR A 20 5.873 1.651 1.176 1.00 0.00 O ATOM 307 CB THR A 20 5.921 4.968 1.458 1.00 0.00 C ATOM 308 OG1 THR A 20 4.619 5.273 1.936 1.00 0.00 O ATOM 309 CG2 THR A 20 6.429 6.294 0.864 1.00 0.00 C ATOM 0 H THR A 20 4.483 5.373 -0.513 1.00 0.00 H new ATOM 0 HA THR A 20 6.669 3.641 -0.094 1.00 0.00 H new ATOM 0 HB THR A 20 6.631 4.597 2.197 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.671 5.544 2.876 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.561 7.024 1.663 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.383 6.127 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.703 6.672 0.144 1.00 0.00 H new ATOM 317 N HIS A 21 3.870 2.636 1.324 1.00 0.00 N ATOM 318 CA HIS A 21 3.209 1.441 1.942 1.00 0.00 C ATOM 319 C HIS A 21 3.627 0.146 1.214 1.00 0.00 C ATOM 320 O HIS A 21 4.357 -0.642 1.777 1.00 0.00 O ATOM 321 CB HIS A 21 1.662 1.617 1.882 1.00 0.00 C ATOM 322 CG HIS A 21 0.967 0.364 2.404 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.805 0.027 3.641 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.389 -0.658 1.684 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.182 -1.108 3.701 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.090 -1.562 2.502 1.00 0.00 N ATOM 0 H HIS A 21 3.259 3.441 1.188 1.00 0.00 H new ATOM 0 HA HIS A 21 3.526 1.361 2.982 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.364 2.481 2.476 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.351 1.813 0.856 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.119 0.570 4.445 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.338 -0.707 0.606 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.079 -1.614 4.619 1.00 0.00 H new ATOM 334 N ILE A 22 3.175 -0.042 -0.006 1.00 0.00 N ATOM 335 CA ILE A 22 3.546 -1.282 -0.768 1.00 0.00 C ATOM 336 C ILE A 22 5.067 -1.529 -0.669 1.00 0.00 C ATOM 337 O ILE A 22 5.500 -2.505 -0.085 1.00 0.00 O ATOM 338 CB ILE A 22 3.096 -1.107 -2.262 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.542 -0.919 -2.327 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.479 -2.366 -3.087 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.190 0.480 -2.854 1.00 0.00 C ATOM 0 H ILE A 22 2.567 0.607 -0.506 1.00 0.00 H new ATOM 0 HA ILE A 22 3.042 -2.150 -0.343 1.00 0.00 H new ATOM 0 HB ILE A 22 3.597 -0.232 -2.676 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.105 -1.679 -2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.111 -1.059 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.162 -2.233 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.559 -2.508 -3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.985 -3.241 -2.666 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.106 0.592 -2.892 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.610 1.235 -2.190 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.603 0.607 -3.855 1.00 0.00 H new ATOM 353 N LYS A 23 5.802 -0.607 -1.241 1.00 0.00 N ATOM 354 CA LYS A 23 7.298 -0.647 -1.267 1.00 0.00 C ATOM 355 C LYS A 23 7.980 -1.222 -0.015 1.00 0.00 C ATOM 356 O LYS A 23 8.799 -2.108 -0.138 1.00 0.00 O ATOM 357 CB LYS A 23 7.810 0.788 -1.516 1.00 0.00 C ATOM 358 CG LYS A 23 7.355 1.266 -2.911 1.00 0.00 C ATOM 359 CD LYS A 23 7.735 2.749 -3.092 1.00 0.00 C ATOM 360 CE LYS A 23 7.132 3.276 -4.406 1.00 0.00 C ATOM 361 NZ LYS A 23 7.658 2.515 -5.576 1.00 0.00 N ATOM 0 H LYS A 23 5.407 0.207 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 23 7.565 -1.340 -2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.427 1.460 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.898 0.814 -1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.825 0.661 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.278 1.139 -3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.367 3.335 -2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.819 2.858 -3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.046 3.193 -4.371 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.367 4.334 -4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.403 3.009 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.693 2.444 -5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.245 1.560 -5.583 1.00 0.00 H new ATOM 375 N THR A 24 7.637 -0.710 1.144 1.00 0.00 N ATOM 376 CA THR A 24 8.269 -1.219 2.406 1.00 0.00 C ATOM 377 C THR A 24 7.336 -1.933 3.411 1.00 0.00 C ATOM 378 O THR A 24 7.621 -1.938 4.593 1.00 0.00 O ATOM 379 CB THR A 24 8.965 -0.007 3.099 1.00 0.00 C ATOM 380 OG1 THR A 24 7.943 0.963 3.302 1.00 0.00 O ATOM 381 CG2 THR A 24 9.966 0.698 2.155 1.00 0.00 C ATOM 0 H THR A 24 6.951 0.034 1.271 1.00 0.00 H new ATOM 0 HA THR A 24 8.962 -2.003 2.103 1.00 0.00 H new ATOM 0 HB THR A 24 9.473 -0.361 3.996 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.324 1.753 3.739 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.429 1.536 2.676 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.737 -0.009 1.848 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.439 1.065 1.274 1.00 0.00 H new ATOM 389 N LYS A 25 6.267 -2.520 2.932 1.00 0.00 N ATOM 390 CA LYS A 25 5.302 -3.249 3.831 1.00 0.00 C ATOM 391 C LYS A 25 5.063 -4.646 3.254 1.00 0.00 C ATOM 392 O LYS A 25 4.853 -5.592 3.988 1.00 0.00 O ATOM 393 CB LYS A 25 3.927 -2.539 3.913 1.00 0.00 C ATOM 394 CG LYS A 25 4.005 -1.103 4.516 1.00 0.00 C ATOM 395 CD LYS A 25 4.097 -1.064 6.070 1.00 0.00 C ATOM 396 CE LYS A 25 5.547 -1.206 6.573 1.00 0.00 C ATOM 397 NZ LYS A 25 5.598 -0.942 8.037 1.00 0.00 N ATOM 0 H LYS A 25 6.014 -2.528 1.944 1.00 0.00 H new ATOM 0 HA LYS A 25 5.739 -3.280 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.496 -2.482 2.913 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.251 -3.143 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.874 -0.594 4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.125 -0.541 4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.679 -0.125 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.489 -1.866 6.488 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.919 -2.208 6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.196 -0.507 6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.577 -1.039 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.260 0.023 8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.992 -1.626 8.534 1.00 0.00 H new ATOM 411 N HIS A 26 5.105 -4.724 1.947 1.00 0.00 N ATOM 412 CA HIS A 26 4.884 -6.015 1.235 1.00 0.00 C ATOM 413 C HIS A 26 6.161 -6.560 0.606 1.00 0.00 C ATOM 414 O HIS A 26 6.285 -7.761 0.453 1.00 0.00 O ATOM 415 CB HIS A 26 3.801 -5.772 0.175 1.00 0.00 C ATOM 416 CG HIS A 26 2.510 -5.417 0.920 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.037 -6.115 1.901 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.606 -4.381 0.765 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.943 -5.581 2.334 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.640 -4.505 1.655 1.00 0.00 N ATOM 0 H HIS A 26 5.287 -3.929 1.334 1.00 0.00 H new ATOM 0 HA HIS A 26 4.564 -6.775 1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.093 -4.964 -0.495 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.658 -6.660 -0.440 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.464 -6.961 2.277 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.680 -3.593 0.030 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.355 -5.972 3.151 1.00 0.00 H new ATOM 428 N SER A 27 7.077 -5.690 0.258 1.00 0.00 N ATOM 429 CA SER A 27 8.350 -6.192 -0.360 1.00 0.00 C ATOM 430 C SER A 27 9.375 -6.474 0.761 1.00 0.00 C ATOM 431 O SER A 27 10.530 -6.103 0.679 1.00 0.00 O ATOM 432 CB SER A 27 8.896 -5.123 -1.326 1.00 0.00 C ATOM 433 OG SER A 27 7.820 -4.851 -2.213 1.00 0.00 O ATOM 0 H SER A 27 7.006 -4.679 0.370 1.00 0.00 H new ATOM 0 HA SER A 27 8.165 -7.112 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.203 -4.225 -0.790 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.771 -5.487 -1.865 1.00 0.00 H new ATOM 0 HG SER A 27 8.095 -4.171 -2.863 1.00 0.00 H new