USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -157:sc= -1.99 (180deg=-3.38!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.722 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.187 -0.003 0.239 1.00 24.14 N ATOM 2 CA MET A 1 1.962 0.087 -0.993 1.00 55.12 C ATOM 3 C MET A 1 3.056 -0.975 -1.027 1.00 1.23 C ATOM 4 O MET A 1 4.238 -0.660 -1.174 1.00 15.45 O ATOM 5 CB MET A 1 2.581 1.479 -1.131 1.00 11.22 C ATOM 6 CG MET A 1 3.231 1.724 -2.483 1.00 1.12 C ATOM 7 SD MET A 1 4.571 2.928 -2.401 1.00 63.43 S ATOM 8 CE MET A 1 5.147 2.908 -4.097 1.00 43.31 C ATOM 0 H1 MET A 1 0.251 0.426 0.092 1.00 24.14 H new ATOM 0 H2 MET A 1 1.072 -1.002 0.505 1.00 24.14 H new ATOM 0 H3 MET A 1 1.684 0.503 1.000 1.00 24.14 H new ATOM 0 HA MET A 1 1.287 -0.087 -1.831 1.00 55.12 H new ATOM 0 HB2 MET A 1 1.807 2.229 -0.968 1.00 11.22 H new ATOM 0 HB3 MET A 1 3.327 1.615 -0.348 1.00 11.22 H new ATOM 0 HG2 MET A 1 3.617 0.782 -2.872 1.00 1.12 H new ATOM 0 HG3 MET A 1 2.476 2.074 -3.187 1.00 1.12 H new ATOM 0 HE1 MET A 1 5.978 3.605 -4.207 1.00 43.31 H new ATOM 0 HE2 MET A 1 5.479 1.903 -4.357 1.00 43.31 H new ATOM 0 HE3 MET A 1 4.335 3.204 -4.761 1.00 43.31 H new ATOM 18 N THR A 2 2.656 -2.235 -0.889 1.00 62.34 N ATOM 19 CA THR A 2 3.603 -3.343 -0.902 1.00 60.24 C ATOM 20 C THR A 2 3.311 -4.303 -2.050 1.00 54.22 C ATOM 21 O THR A 2 4.218 -4.937 -2.587 1.00 21.34 O ATOM 22 CB THR A 2 3.572 -4.124 0.425 1.00 44.00 C ATOM 23 OG1 THR A 2 4.662 -5.051 0.473 1.00 25.31 O ATOM 24 CG2 THR A 2 2.257 -4.871 0.583 1.00 71.40 C ATOM 0 H THR A 2 1.682 -2.514 -0.767 1.00 62.34 H new ATOM 0 HA THR A 2 4.594 -2.910 -1.037 1.00 60.24 H new ATOM 0 HB THR A 2 3.666 -3.410 1.243 1.00 44.00 H new ATOM 0 HG1 THR A 2 4.636 -5.543 1.320 1.00 25.31 H new ATOM 0 HG21 THR A 2 2.259 -5.415 1.528 1.00 71.40 H new ATOM 0 HG22 THR A 2 1.431 -4.160 0.576 1.00 71.40 H new ATOM 0 HG23 THR A 2 2.137 -5.575 -0.241 1.00 71.40 H new ATOM 32 N GLU A 3 2.038 -4.403 -2.422 1.00 42.02 N ATOM 33 CA GLU A 3 1.628 -5.286 -3.507 1.00 74.33 C ATOM 34 C GLU A 3 0.366 -4.763 -4.187 1.00 54.10 C ATOM 35 O GLU A 3 0.392 -4.376 -5.356 1.00 33.33 O ATOM 36 CB GLU A 3 1.386 -6.702 -2.979 1.00 13.34 C ATOM 37 CG GLU A 3 0.661 -7.604 -3.963 1.00 54.43 C ATOM 38 CD GLU A 3 0.693 -9.063 -3.551 1.00 44.53 C ATOM 39 OE1 GLU A 3 0.201 -9.380 -2.449 1.00 14.53 O ATOM 40 OE2 GLU A 3 1.212 -9.887 -4.333 1.00 31.43 O ATOM 0 H GLU A 3 1.274 -3.884 -1.988 1.00 42.02 H new ATOM 0 HA GLU A 3 2.432 -5.313 -4.242 1.00 74.33 H new ATOM 0 HB2 GLU A 3 2.344 -7.154 -2.723 1.00 13.34 H new ATOM 0 HB3 GLU A 3 0.806 -6.643 -2.058 1.00 13.34 H new ATOM 0 HG2 GLU A 3 -0.375 -7.278 -4.053 1.00 54.43 H new ATOM 0 HG3 GLU A 3 1.115 -7.499 -4.949 1.00 54.43 H new ATOM 47 N TYR A 4 -0.737 -4.754 -3.447 1.00 34.30 N ATOM 48 CA TYR A 4 -2.010 -4.282 -3.978 1.00 54.30 C ATOM 49 C TYR A 4 -2.414 -2.960 -3.331 1.00 64.11 C ATOM 50 O TYR A 4 -3.204 -2.198 -3.888 1.00 43.40 O ATOM 51 CB TYR A 4 -3.102 -5.328 -3.750 1.00 33.24 C ATOM 52 CG TYR A 4 -3.014 -6.011 -2.403 1.00 75.04 C ATOM 53 CD1 TYR A 4 -3.257 -5.309 -1.229 1.00 72.41 C ATOM 54 CD2 TYR A 4 -2.690 -7.359 -2.306 1.00 44.41 C ATOM 55 CE1 TYR A 4 -3.177 -5.929 0.003 1.00 73.22 C ATOM 56 CE2 TYR A 4 -2.609 -7.987 -1.078 1.00 42.04 C ATOM 57 CZ TYR A 4 -2.853 -7.268 0.073 1.00 0.00 C ATOM 58 OH TYR A 4 -2.774 -7.889 1.298 1.00 23.42 O ATOM 0 H TYR A 4 -0.775 -5.068 -2.477 1.00 34.30 H new ATOM 0 HA TYR A 4 -1.889 -4.120 -5.049 1.00 54.30 H new ATOM 0 HB2 TYR A 4 -4.077 -4.849 -3.842 1.00 33.24 H new ATOM 0 HB3 TYR A 4 -3.041 -6.082 -4.535 1.00 33.24 H new ATOM 0 HD1 TYR A 4 -3.513 -4.261 -1.280 1.00 72.41 H new ATOM 0 HD2 TYR A 4 -2.498 -7.925 -3.206 1.00 44.41 H new ATOM 0 HE1 TYR A 4 -3.367 -5.368 0.906 1.00 73.22 H new ATOM 0 HE2 TYR A 4 -2.356 -9.035 -1.020 1.00 42.04 H new ATOM 0 HH TYR A 4 -2.537 -8.831 1.172 1.00 23.42 H new ATOM 68 N LYS A 5 -1.864 -2.695 -2.151 1.00 11.12 N ATOM 69 CA LYS A 5 -2.163 -1.465 -1.426 1.00 61.51 C ATOM 70 C LYS A 5 -1.726 -0.242 -2.226 1.00 73.53 C ATOM 71 O LYS A 5 -2.165 0.877 -1.958 1.00 72.30 O ATOM 72 CB LYS A 5 -1.468 -1.471 -0.063 1.00 4.02 C ATOM 73 CG LYS A 5 -2.146 -2.363 0.962 1.00 22.33 C ATOM 74 CD LYS A 5 -1.137 -2.989 1.911 1.00 33.01 C ATOM 75 CE LYS A 5 -0.641 -1.984 2.939 1.00 11.22 C ATOM 76 NZ LYS A 5 -1.625 -1.783 4.039 1.00 71.43 N ATOM 0 H LYS A 5 -1.209 -3.316 -1.676 1.00 11.12 H new ATOM 0 HA LYS A 5 -3.242 -1.413 -1.277 1.00 61.51 H new ATOM 0 HB2 LYS A 5 -0.437 -1.799 -0.192 1.00 4.02 H new ATOM 0 HB3 LYS A 5 -1.432 -0.452 0.322 1.00 4.02 H new ATOM 0 HG2 LYS A 5 -2.869 -1.780 1.532 1.00 22.33 H new ATOM 0 HG3 LYS A 5 -2.702 -3.149 0.451 1.00 22.33 H new ATOM 0 HD2 LYS A 5 -1.593 -3.838 2.421 1.00 33.01 H new ATOM 0 HD3 LYS A 5 -0.292 -3.376 1.342 1.00 33.01 H new ATOM 0 HE2 LYS A 5 0.305 -2.329 3.357 1.00 11.22 H new ATOM 0 HE3 LYS A 5 -0.444 -1.030 2.449 1.00 11.22 H new ATOM 0 HZ1 LYS A 5 -1.249 -1.091 4.719 1.00 71.43 H new ATOM 0 HZ2 LYS A 5 -2.520 -1.430 3.644 1.00 71.43 H new ATOM 0 HZ3 LYS A 5 -1.794 -2.688 4.524 1.00 71.43 H new ATOM 90 N LEU A 6 -0.861 -0.463 -3.210 1.00 55.12 N ATOM 91 CA LEU A 6 -0.367 0.622 -4.051 1.00 64.42 C ATOM 92 C LEU A 6 -1.333 0.907 -5.196 1.00 13.51 C ATOM 93 O LEU A 6 -1.204 1.912 -5.896 1.00 23.03 O ATOM 94 CB LEU A 6 1.014 0.271 -4.610 1.00 13.14 C ATOM 95 CG LEU A 6 1.076 -0.951 -5.527 1.00 2.05 C ATOM 96 CD1 LEU A 6 1.084 -0.523 -6.986 1.00 35.50 C ATOM 97 CD2 LEU A 6 2.303 -1.793 -5.210 1.00 23.35 C ATOM 0 H LEU A 6 -0.488 -1.383 -3.445 1.00 55.12 H new ATOM 0 HA LEU A 6 -0.287 1.518 -3.436 1.00 64.42 H new ATOM 0 HB2 LEU A 6 1.391 1.133 -5.161 1.00 13.14 H new ATOM 0 HB3 LEU A 6 1.692 0.107 -3.772 1.00 13.14 H new ATOM 0 HG LEU A 6 0.188 -1.558 -5.353 1.00 2.05 H new ATOM 0 HD11 LEU A 6 1.128 -1.406 -7.624 1.00 35.50 H new ATOM 0 HD12 LEU A 6 0.176 0.038 -7.206 1.00 35.50 H new ATOM 0 HD13 LEU A 6 1.954 0.106 -7.176 1.00 35.50 H new ATOM 0 HD21 LEU A 6 2.331 -2.659 -5.872 1.00 23.35 H new ATOM 0 HD22 LEU A 6 3.202 -1.195 -5.356 1.00 23.35 H new ATOM 0 HD23 LEU A 6 2.256 -2.130 -4.174 1.00 23.35 H new ATOM 109 N VAL A 7 -2.304 0.018 -5.380 1.00 13.42 N ATOM 110 CA VAL A 7 -3.296 0.177 -6.437 1.00 65.42 C ATOM 111 C VAL A 7 -4.694 0.357 -5.857 1.00 42.42 C ATOM 112 O VAL A 7 -5.374 1.343 -6.143 1.00 5.22 O ATOM 113 CB VAL A 7 -3.299 -1.034 -7.389 1.00 30.40 C ATOM 114 CG1 VAL A 7 -4.198 -0.769 -8.587 1.00 63.43 C ATOM 115 CG2 VAL A 7 -1.883 -1.364 -7.837 1.00 1.24 C ATOM 0 H VAL A 7 -2.425 -0.820 -4.811 1.00 13.42 H new ATOM 0 HA VAL A 7 -3.021 1.071 -6.997 1.00 65.42 H new ATOM 0 HB VAL A 7 -3.695 -1.896 -6.851 1.00 30.40 H new ATOM 0 HG11 VAL A 7 -4.188 -1.635 -9.248 1.00 63.43 H new ATOM 0 HG12 VAL A 7 -5.216 -0.586 -8.244 1.00 63.43 H new ATOM 0 HG13 VAL A 7 -3.835 0.105 -9.128 1.00 63.43 H new ATOM 0 HG21 VAL A 7 -1.905 -2.222 -8.509 1.00 1.24 H new ATOM 0 HG22 VAL A 7 -1.457 -0.506 -8.357 1.00 1.24 H new ATOM 0 HG23 VAL A 7 -1.272 -1.600 -6.966 1.00 1.24 H new ATOM 125 N VAL A 8 -5.118 -0.601 -5.040 1.00 20.40 N ATOM 126 CA VAL A 8 -6.435 -0.548 -4.417 1.00 54.25 C ATOM 127 C VAL A 8 -6.518 0.586 -3.402 1.00 5.03 C ATOM 128 O VAL A 8 -7.333 1.498 -3.538 1.00 42.30 O ATOM 129 CB VAL A 8 -6.780 -1.876 -3.717 1.00 44.21 C ATOM 130 CG1 VAL A 8 -8.142 -1.789 -3.047 1.00 12.52 C ATOM 131 CG2 VAL A 8 -6.737 -3.028 -4.710 1.00 13.32 C ATOM 0 H VAL A 8 -4.568 -1.424 -4.794 1.00 20.40 H new ATOM 0 HA VAL A 8 -7.155 -0.370 -5.216 1.00 54.25 H new ATOM 0 HB VAL A 8 -6.034 -2.064 -2.945 1.00 44.21 H new ATOM 0 HG11 VAL A 8 -8.368 -2.737 -2.558 1.00 12.52 H new ATOM 0 HG12 VAL A 8 -8.132 -0.991 -2.305 1.00 12.52 H new ATOM 0 HG13 VAL A 8 -8.904 -1.577 -3.797 1.00 12.52 H new ATOM 0 HG21 VAL A 8 -6.983 -3.959 -4.199 1.00 13.32 H new ATOM 0 HG22 VAL A 8 -7.460 -2.849 -5.506 1.00 13.32 H new ATOM 0 HG23 VAL A 8 -5.737 -3.103 -5.138 1.00 13.32 H new ATOM 141 N VAL A 9 -5.667 0.523 -2.382 1.00 62.23 N ATOM 142 CA VAL A 9 -5.641 1.545 -1.343 1.00 55.21 C ATOM 143 C VAL A 9 -5.014 2.836 -1.857 1.00 62.12 C ATOM 144 O VAL A 9 -5.390 3.931 -1.441 1.00 34.53 O ATOM 145 CB VAL A 9 -4.862 1.067 -0.104 1.00 33.53 C ATOM 146 CG1 VAL A 9 -5.005 2.065 1.035 1.00 23.21 C ATOM 147 CG2 VAL A 9 -5.338 -0.314 0.324 1.00 41.22 C ATOM 0 H VAL A 9 -4.986 -0.226 -2.254 1.00 62.23 H new ATOM 0 HA VAL A 9 -6.677 1.735 -1.061 1.00 55.21 H new ATOM 0 HB VAL A 9 -3.806 0.998 -0.365 1.00 33.53 H new ATOM 0 HG11 VAL A 9 -4.448 1.710 1.902 1.00 23.21 H new ATOM 0 HG12 VAL A 9 -4.612 3.033 0.722 1.00 23.21 H new ATOM 0 HG13 VAL A 9 -6.058 2.169 1.298 1.00 23.21 H new ATOM 0 HG21 VAL A 9 -4.777 -0.637 1.201 1.00 41.22 H new ATOM 0 HG22 VAL A 9 -6.400 -0.274 0.567 1.00 41.22 H new ATOM 0 HG23 VAL A 9 -5.179 -1.022 -0.489 1.00 41.22 H new ATOM 157 N GLY A 10 -4.053 2.699 -2.767 1.00 14.43 N ATOM 158 CA GLY A 10 -3.389 3.863 -3.324 1.00 25.22 C ATOM 159 C GLY A 10 -4.362 4.848 -3.939 1.00 15.12 C ATOM 160 O GLY A 10 -4.064 6.036 -4.055 1.00 3.35 O ATOM 0 H GLY A 10 -3.723 1.804 -3.128 1.00 14.43 H new ATOM 0 HA2 GLY A 10 -2.819 4.362 -2.540 1.00 25.22 H new ATOM 0 HA3 GLY A 10 -2.675 3.542 -4.082 1.00 25.22 H new ATOM 164 N ALA A 11 -5.530 4.354 -4.336 1.00 34.30 N ATOM 165 CA ALA A 11 -6.551 5.199 -4.942 1.00 54.03 C ATOM 166 C ALA A 11 -7.412 5.870 -3.877 1.00 42.32 C ATOM 167 O ALA A 11 -7.773 7.039 -4.003 1.00 51.53 O ATOM 168 CB ALA A 11 -7.420 4.382 -5.888 1.00 2.25 C ATOM 0 H ALA A 11 -5.793 3.372 -4.249 1.00 34.30 H new ATOM 0 HA ALA A 11 -6.049 5.981 -5.511 1.00 54.03 H new ATOM 0 HB1 ALA A 11 -8.178 5.026 -6.333 1.00 2.25 H new ATOM 0 HB2 ALA A 11 -6.799 3.955 -6.675 1.00 2.25 H new ATOM 0 HB3 ALA A 11 -7.906 3.579 -5.334 1.00 2.25 H new ATOM 174 N GLY A 12 -7.738 5.122 -2.828 1.00 24.34 N ATOM 175 CA GLY A 12 -8.554 5.662 -1.756 1.00 72.43 C ATOM 176 C GLY A 12 -9.203 4.577 -0.919 1.00 3.32 C ATOM 177 O GLY A 12 -9.541 4.799 0.243 1.00 51.40 O ATOM 0 H GLY A 12 -7.452 4.151 -2.701 1.00 24.34 H new ATOM 0 HA2 GLY A 12 -7.936 6.291 -1.115 1.00 72.43 H new ATOM 0 HA3 GLY A 12 -9.328 6.302 -2.180 1.00 72.43 H new ATOM 181 N GLY A 13 -9.378 3.400 -1.511 1.00 32.43 N ATOM 182 CA GLY A 13 -9.992 2.295 -0.797 1.00 62.12 C ATOM 183 C GLY A 13 -11.129 1.663 -1.574 1.00 55.25 C ATOM 184 O GLY A 13 -12.268 2.128 -1.511 1.00 62.21 O ATOM 0 H GLY A 13 -9.106 3.191 -2.472 1.00 32.43 H new ATOM 0 HA2 GLY A 13 -9.236 1.539 -0.585 1.00 62.12 H new ATOM 0 HA3 GLY A 13 -10.366 2.650 0.163 1.00 62.12 H new ATOM 188 N VAL A 14 -10.822 0.601 -2.312 1.00 71.12 N ATOM 189 CA VAL A 14 -11.827 -0.095 -3.106 1.00 34.40 C ATOM 190 C VAL A 14 -12.490 -1.208 -2.301 1.00 5.11 C ATOM 191 O VAL A 14 -13.663 -1.520 -2.501 1.00 44.22 O ATOM 192 CB VAL A 14 -11.215 -0.697 -4.385 1.00 0.12 C ATOM 193 CG1 VAL A 14 -12.298 -1.312 -5.258 1.00 13.23 C ATOM 194 CG2 VAL A 14 -10.438 0.362 -5.152 1.00 1.20 C ATOM 0 H VAL A 14 -9.885 0.204 -2.376 1.00 71.12 H new ATOM 0 HA VAL A 14 -12.577 0.645 -3.385 1.00 34.40 H new ATOM 0 HB VAL A 14 -10.522 -1.488 -4.098 1.00 0.12 H new ATOM 0 HG11 VAL A 14 -11.846 -1.732 -6.157 1.00 13.23 H new ATOM 0 HG12 VAL A 14 -12.807 -2.101 -4.705 1.00 13.23 H new ATOM 0 HG13 VAL A 14 -13.018 -0.544 -5.539 1.00 13.23 H new ATOM 0 HG21 VAL A 14 -10.012 -0.080 -6.053 1.00 1.20 H new ATOM 0 HG22 VAL A 14 -11.108 1.176 -5.429 1.00 1.20 H new ATOM 0 HG23 VAL A 14 -9.636 0.751 -4.525 1.00 1.20 H new ATOM 204 N GLY A 15 -11.729 -1.804 -1.388 1.00 4.34 N ATOM 205 CA GLY A 15 -12.259 -2.875 -0.565 1.00 24.30 C ATOM 206 C GLY A 15 -11.587 -4.206 -0.842 1.00 44.50 C ATOM 207 O GLY A 15 -12.130 -5.263 -0.523 1.00 33.13 O ATOM 0 H GLY A 15 -10.755 -1.564 -1.204 1.00 4.34 H new ATOM 0 HA2 GLY A 15 -12.131 -2.619 0.487 1.00 24.30 H new ATOM 0 HA3 GLY A 15 -13.330 -2.969 -0.742 1.00 24.30 H new ATOM 211 N LYS A 16 -10.401 -4.155 -1.440 1.00 11.53 N ATOM 212 CA LYS A 16 -9.653 -5.364 -1.761 1.00 21.10 C ATOM 213 C LYS A 16 -8.635 -5.680 -0.670 1.00 21.11 C ATOM 214 O LYS A 16 -8.720 -6.715 -0.009 1.00 71.33 O ATOM 215 CB LYS A 16 -8.942 -5.206 -3.107 1.00 24.23 C ATOM 216 CG LYS A 16 -9.870 -4.815 -4.243 1.00 72.34 C ATOM 217 CD LYS A 16 -10.644 -6.013 -4.768 1.00 14.11 C ATOM 218 CE LYS A 16 -12.055 -6.057 -4.201 1.00 1.34 C ATOM 219 NZ LYS A 16 -13.008 -5.260 -5.022 1.00 0.34 N ATOM 0 H LYS A 16 -9.937 -3.288 -1.712 1.00 11.53 H new ATOM 0 HA LYS A 16 -10.359 -6.192 -1.825 1.00 21.10 H new ATOM 0 HB2 LYS A 16 -8.162 -4.451 -3.010 1.00 24.23 H new ATOM 0 HB3 LYS A 16 -8.448 -6.144 -3.359 1.00 24.23 H new ATOM 0 HG2 LYS A 16 -10.568 -4.052 -3.898 1.00 72.34 H new ATOM 0 HG3 LYS A 16 -9.289 -4.373 -5.052 1.00 72.34 H new ATOM 0 HD2 LYS A 16 -10.689 -5.970 -5.856 1.00 14.11 H new ATOM 0 HD3 LYS A 16 -10.117 -6.931 -4.507 1.00 14.11 H new ATOM 0 HE2 LYS A 16 -12.395 -7.092 -4.152 1.00 1.34 H new ATOM 0 HE3 LYS A 16 -12.048 -5.675 -3.180 1.00 1.34 H new ATOM 0 HZ1 LYS A 16 -13.958 -5.315 -4.603 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -12.698 -4.268 -5.048 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -13.034 -5.640 -5.990 1.00 0.34 H new ATOM 233 N SER A 17 -7.674 -4.781 -0.485 1.00 45.04 N ATOM 234 CA SER A 17 -6.638 -4.966 0.524 1.00 2.54 C ATOM 235 C SER A 17 -7.255 -5.271 1.886 1.00 61.53 C ATOM 236 O SER A 17 -6.661 -5.973 2.706 1.00 53.41 O ATOM 237 CB SER A 17 -5.760 -3.716 0.619 1.00 63.31 C ATOM 238 OG SER A 17 -4.965 -3.739 1.792 1.00 13.01 O ATOM 0 H SER A 17 -7.591 -3.917 -1.021 1.00 45.04 H new ATOM 0 HA SER A 17 -6.021 -5.814 0.225 1.00 2.54 H new ATOM 0 HB2 SER A 17 -5.117 -3.652 -0.259 1.00 63.31 H new ATOM 0 HB3 SER A 17 -6.389 -2.825 0.619 1.00 63.31 H new ATOM 0 HG SER A 17 -4.797 -2.821 2.091 1.00 13.01 H new ATOM 244 N HIS A 18 -8.451 -4.740 2.119 1.00 22.23 N ATOM 245 CA HIS A 18 -9.150 -4.956 3.381 1.00 71.10 C ATOM 246 C HIS A 18 -9.273 -6.446 3.686 1.00 72.02 C ATOM 247 O HIS A 18 -9.345 -6.849 4.847 1.00 42.21 O ATOM 248 CB HIS A 18 -10.538 -4.317 3.335 1.00 11.30 C ATOM 249 CG HIS A 18 -10.510 -2.820 3.380 1.00 1.12 C ATOM 250 ND1 HIS A 18 -10.079 -2.043 2.326 1.00 61.25 N ATOM 251 CD2 HIS A 18 -10.864 -1.957 4.361 1.00 52.01 C ATOM 252 CE1 HIS A 18 -10.168 -0.767 2.656 1.00 24.32 C ATOM 253 NE2 HIS A 18 -10.642 -0.688 3.886 1.00 1.34 N ATOM 0 H HIS A 18 -8.956 -4.158 1.451 1.00 22.23 H new ATOM 0 HA HIS A 18 -8.568 -4.487 4.175 1.00 71.10 H new ATOM 0 HB2 HIS A 18 -11.046 -4.635 2.424 1.00 11.30 H new ATOM 0 HB3 HIS A 18 -11.127 -4.687 4.174 1.00 11.30 H new ATOM 0 HD2 HIS A 18 -11.249 -2.218 5.336 1.00 52.01 H new ATOM 0 HE1 HIS A 18 -9.899 0.069 2.027 1.00 24.32 H new ATOM 0 HE2 HIS A 18 -10.815 0.176 4.400 1.00 1.34 H new ATOM 261 N VAL A 19 -9.298 -7.260 2.635 1.00 20.12 N ATOM 262 CA VAL A 19 -9.412 -8.705 2.790 1.00 32.34 C ATOM 263 C VAL A 19 -8.072 -9.325 3.171 1.00 12.33 C ATOM 264 O VAL A 19 -7.972 -10.051 4.160 1.00 65.21 O ATOM 265 CB VAL A 19 -9.924 -9.370 1.499 1.00 42.15 C ATOM 266 CG1 VAL A 19 -10.052 -10.874 1.686 1.00 4.10 C ATOM 267 CG2 VAL A 19 -11.253 -8.762 1.078 1.00 52.14 C ATOM 0 H VAL A 19 -9.241 -6.943 1.667 1.00 20.12 H new ATOM 0 HA VAL A 19 -10.131 -8.881 3.590 1.00 32.34 H new ATOM 0 HB VAL A 19 -9.199 -9.188 0.706 1.00 42.15 H new ATOM 0 HG11 VAL A 19 -10.415 -11.326 0.763 1.00 4.10 H new ATOM 0 HG12 VAL A 19 -9.078 -11.294 1.937 1.00 4.10 H new ATOM 0 HG13 VAL A 19 -10.755 -11.082 2.493 1.00 4.10 H new ATOM 0 HG21 VAL A 19 -11.600 -9.244 0.164 1.00 52.14 H new ATOM 0 HG22 VAL A 19 -11.988 -8.911 1.869 1.00 52.14 H new ATOM 0 HG23 VAL A 19 -11.124 -7.694 0.899 1.00 52.14 H new ATOM 277 N TRP A 20 -7.046 -9.032 2.381 1.00 21.00 N ATOM 278 CA TRP A 20 -5.710 -9.560 2.636 1.00 74.32 C ATOM 279 C TRP A 20 -4.869 -8.559 3.420 1.00 54.13 C ATOM 280 O TRP A 20 -3.990 -8.941 4.192 1.00 20.10 O ATOM 281 CB TRP A 20 -5.016 -9.906 1.317 1.00 34.45 C ATOM 282 CG TRP A 20 -5.879 -10.698 0.382 1.00 31.41 C ATOM 283 CD1 TRP A 20 -6.697 -10.205 -0.594 1.00 62.53 C ATOM 284 CD2 TRP A 20 -6.011 -12.123 0.337 1.00 64.41 C ATOM 285 NE1 TRP A 20 -7.329 -11.238 -1.244 1.00 22.31 N ATOM 286 CE2 TRP A 20 -6.924 -12.425 -0.692 1.00 52.11 C ATOM 287 CE3 TRP A 20 -5.444 -13.174 1.064 1.00 51.13 C ATOM 288 CZ2 TRP A 20 -7.283 -13.732 -1.009 1.00 30.42 C ATOM 289 CZ3 TRP A 20 -5.802 -14.471 0.748 1.00 4.13 C ATOM 290 CH2 TRP A 20 -6.713 -14.741 -0.281 1.00 32.31 C ATOM 0 H TRP A 20 -7.113 -8.432 1.559 1.00 21.00 H new ATOM 0 HA TRP A 20 -5.812 -10.466 3.233 1.00 74.32 H new ATOM 0 HB2 TRP A 20 -4.709 -8.984 0.823 1.00 34.45 H new ATOM 0 HB3 TRP A 20 -4.109 -10.471 1.529 1.00 34.45 H new ATOM 0 HD1 TRP A 20 -6.828 -9.157 -0.822 1.00 62.53 H new ATOM 0 HE1 TRP A 20 -7.992 -11.137 -2.013 1.00 22.31 H new ATOM 0 HE3 TRP A 20 -4.739 -12.976 1.858 1.00 51.13 H new ATOM 0 HZ2 TRP A 20 -7.986 -13.942 -1.801 1.00 30.42 H new ATOM 0 HZ3 TRP A 20 -5.372 -15.291 1.304 1.00 4.13 H new ATOM 0 HH2 TRP A 20 -6.971 -15.766 -0.504 1.00 32.31 H new TER 301 TRP A 20