USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ -129:sc= 0.0973 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc=-0.00822 X(o=-0.0082,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.064 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.829 K(o=-0.83,f=-5!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.514 -10.545 4.001 1.00 11.00 N ATOM 2 CA ARG A 1 -3.698 -9.475 3.035 1.00 3.05 C ATOM 3 C ARG A 1 -3.146 -8.160 3.588 1.00 62.23 C ATOM 4 O ARG A 1 -2.566 -8.133 4.672 1.00 11.32 O ATOM 5 CB ARG A 1 -5.178 -9.294 2.689 1.00 63.51 C ATOM 6 CG ARG A 1 -5.380 -9.204 1.176 1.00 15.45 C ATOM 7 CD ARG A 1 -6.729 -9.799 0.766 1.00 74.13 C ATOM 8 NE ARG A 1 -7.248 -9.101 -0.430 1.00 4.54 N ATOM 9 CZ ARG A 1 -8.313 -9.519 -1.147 1.00 42.31 C ATOM 10 NH1 ARG A 1 -8.981 -10.637 -0.794 1.00 24.14 N ATOM 11 NH2 ARG A 1 -8.691 -8.816 -2.199 1.00 61.35 N ATOM 0 H1 ARG A 1 -3.056 -11.356 3.538 1.00 11.00 H new ATOM 0 H2 ARG A 1 -2.915 -10.208 4.782 1.00 11.00 H new ATOM 0 H3 ARG A 1 -4.439 -10.838 4.375 1.00 11.00 H new ATOM 0 HA ARG A 1 -3.156 -9.748 2.130 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -5.753 -10.130 3.087 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -5.558 -8.390 3.165 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -5.327 -8.162 0.860 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -4.575 -9.733 0.666 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -6.618 -10.863 0.556 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -7.440 -9.709 1.587 1.00 74.13 H new ATOM 0 HE ARG A 1 -6.772 -8.251 -0.732 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -8.682 -11.174 0.020 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -9.784 -10.945 -1.341 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -8.181 -7.972 -2.458 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -9.493 -9.117 -2.752 1.00 61.35 H new ATOM 24 N ARG A 2 -3.346 -7.101 2.817 1.00 41.43 N ATOM 25 CA ARG A 2 -2.875 -5.786 3.216 1.00 63.22 C ATOM 26 C ARG A 2 -4.057 -4.830 3.392 1.00 1.13 C ATOM 27 O ARG A 2 -3.929 -3.629 3.157 1.00 64.44 O ATOM 28 CB ARG A 2 -1.911 -5.207 2.177 1.00 43.10 C ATOM 29 CG ARG A 2 -0.993 -4.158 2.805 1.00 31.32 C ATOM 30 CD ARG A 2 0.457 -4.645 2.836 1.00 40.13 C ATOM 31 NE ARG A 2 0.500 -6.081 3.190 1.00 73.30 N ATOM 32 CZ ARG A 2 1.546 -6.894 2.928 1.00 61.02 C ATOM 33 NH1 ARG A 2 2.646 -6.417 2.306 1.00 71.34 N ATOM 34 NH2 ARG A 2 1.478 -8.162 3.288 1.00 73.11 N ATOM 0 H ARG A 2 -3.828 -7.127 1.918 1.00 41.43 H new ATOM 0 HA ARG A 2 -2.347 -5.896 4.163 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -1.311 -6.009 1.746 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -2.477 -4.758 1.361 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -1.056 -3.229 2.239 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -1.328 -3.937 3.819 1.00 31.32 H new ATOM 0 HD2 ARG A 2 0.923 -4.487 1.863 1.00 40.13 H new ATOM 0 HD3 ARG A 2 1.029 -4.066 3.561 1.00 40.13 H new ATOM 0 HE ARG A 2 -0.311 -6.482 3.661 1.00 73.30 H new ATOM 0 HH11 ARG A 2 2.691 -5.436 2.030 1.00 71.34 H new ATOM 0 HH12 ARG A 2 3.432 -7.038 2.112 1.00 71.34 H new ATOM 0 HH21 ARG A 2 0.644 -8.515 3.757 1.00 73.11 H new ATOM 0 HH22 ARG A 2 2.260 -8.789 3.097 1.00 73.11 H new ATOM 47 N SER A 3 -5.179 -5.398 3.805 1.00 44.33 N ATOM 48 CA SER A 3 -6.383 -4.612 4.017 1.00 53.52 C ATOM 49 C SER A 3 -6.641 -4.443 5.515 1.00 64.14 C ATOM 50 O SER A 3 -7.402 -3.566 5.922 1.00 44.14 O ATOM 51 CB SER A 3 -7.591 -5.261 3.340 1.00 21.51 C ATOM 52 OG SER A 3 -7.218 -6.379 2.538 1.00 64.01 O ATOM 0 H SER A 3 -5.281 -6.394 3.999 1.00 44.33 H new ATOM 0 HA SER A 3 -6.233 -3.630 3.568 1.00 53.52 H new ATOM 0 HB2 SER A 3 -8.303 -5.582 4.100 1.00 21.51 H new ATOM 0 HB3 SER A 3 -8.098 -4.523 2.719 1.00 21.51 H new ATOM 0 HG SER A 3 -8.018 -6.766 2.125 1.00 64.01 H new ATOM 58 N ARG A 4 -5.994 -5.296 6.295 1.00 13.22 N ATOM 59 CA ARG A 4 -6.144 -5.253 7.739 1.00 4.11 C ATOM 60 C ARG A 4 -5.360 -4.073 8.319 1.00 41.40 C ATOM 61 O ARG A 4 -5.656 -3.607 9.418 1.00 54.52 O ATOM 62 CB ARG A 4 -5.651 -6.550 8.384 1.00 61.45 C ATOM 63 CG ARG A 4 -6.617 -7.703 8.104 1.00 71.32 C ATOM 64 CD ARG A 4 -6.471 -8.807 9.153 1.00 31.44 C ATOM 65 NE ARG A 4 -7.212 -10.014 8.723 1.00 64.34 N ATOM 66 CZ ARG A 4 -8.521 -10.228 8.976 1.00 31.53 C ATOM 67 NH1 ARG A 4 -9.246 -9.315 9.658 1.00 12.51 N ATOM 68 NH2 ARG A 4 -9.082 -11.343 8.544 1.00 73.10 N ATOM 0 H ARG A 4 -5.364 -6.022 5.954 1.00 13.22 H new ATOM 0 HA ARG A 4 -7.205 -5.133 7.958 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -4.662 -6.798 8.000 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -5.549 -6.409 9.460 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -7.642 -7.331 8.102 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -6.424 -8.111 7.112 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.418 -9.048 9.295 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -6.851 -8.460 10.114 1.00 31.44 H new ATOM 0 HE ARG A 4 -6.702 -10.728 8.203 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -8.805 -8.456 9.986 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -10.234 -9.485 9.845 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -8.528 -12.026 8.028 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -10.070 -11.521 8.726 1.00 73.10 H new ATOM 81 N LYS A 5 -4.376 -3.625 7.553 1.00 31.13 N ATOM 82 CA LYS A 5 -3.548 -2.509 7.978 1.00 25.30 C ATOM 83 C LYS A 5 -4.034 -1.230 7.293 1.00 52.43 C ATOM 84 O LYS A 5 -3.323 -0.226 7.267 1.00 44.23 O ATOM 85 CB LYS A 5 -2.070 -2.815 7.731 1.00 65.21 C ATOM 86 CG LYS A 5 -1.706 -4.210 8.242 1.00 51.12 C ATOM 87 CD LYS A 5 -0.236 -4.276 8.658 1.00 42.22 C ATOM 88 CE LYS A 5 0.565 -5.165 7.703 1.00 72.30 C ATOM 89 NZ LYS A 5 0.704 -4.513 6.382 1.00 50.31 N ATOM 0 H LYS A 5 -4.134 -4.014 6.642 1.00 31.13 H new ATOM 0 HA LYS A 5 -3.642 -2.351 9.052 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -1.854 -2.747 6.665 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -1.452 -2.068 8.230 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.340 -4.467 9.091 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -1.901 -4.948 7.464 1.00 51.12 H new ATOM 0 HD2 LYS A 5 0.188 -3.272 8.668 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -0.159 -4.665 9.673 1.00 42.22 H new ATOM 0 HE2 LYS A 5 1.551 -5.364 8.123 1.00 72.30 H new ATOM 0 HE3 LYS A 5 0.067 -6.128 7.589 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 1.250 -5.129 5.746 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -0.239 -4.346 5.977 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 1.199 -3.605 6.493 1.00 50.31 H new ATOM 102 N ASN A 6 -5.242 -1.307 6.753 1.00 23.22 N ATOM 103 CA ASN A 6 -5.830 -0.168 6.069 1.00 41.53 C ATOM 104 C ASN A 6 -4.938 0.233 4.893 1.00 3.14 C ATOM 105 O ASN A 6 -3.806 0.670 5.090 1.00 51.33 O ATOM 106 CB ASN A 6 -5.948 1.036 7.005 1.00 43.31 C ATOM 107 CG ASN A 6 -7.381 1.571 7.034 1.00 34.01 C ATOM 108 OD1 ASN A 6 -8.030 1.626 8.065 1.00 44.12 O ATOM 109 ND2 ASN A 6 -7.835 1.962 5.847 1.00 51.31 N ATOM 0 H ASN A 6 -5.829 -2.141 6.776 1.00 23.22 H new ATOM 0 HA ASN A 6 -6.824 -0.457 5.727 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -5.643 0.750 8.011 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -5.269 1.823 6.678 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -8.780 2.336 5.760 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -7.238 1.888 5.023 1.00 51.31 H new ATOM 116 N GLY A 7 -5.482 0.068 3.696 1.00 4.03 N ATOM 117 CA GLY A 7 -4.749 0.408 2.488 1.00 10.12 C ATOM 118 C GLY A 7 -5.581 0.109 1.240 1.00 55.24 C ATOM 119 O GLY A 7 -5.903 -1.047 0.965 1.00 35.53 O ATOM 0 H GLY A 7 -6.421 -0.296 3.537 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -4.481 1.464 2.506 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -3.817 -0.157 2.452 1.00 10.12 H new ATOM 123 N ILE A 8 -5.907 1.170 0.516 1.00 13.44 N ATOM 124 CA ILE A 8 -6.696 1.036 -0.697 1.00 34.31 C ATOM 125 C ILE A 8 -8.183 1.085 -0.340 1.00 71.33 C ATOM 126 O ILE A 8 -9.032 1.214 -1.222 1.00 42.31 O ATOM 127 CB ILE A 8 -6.288 -0.224 -1.464 1.00 64.54 C ATOM 128 CG1 ILE A 8 -6.120 0.073 -2.955 1.00 4.34 C ATOM 129 CG2 ILE A 8 -7.281 -1.362 -1.214 1.00 1.41 C ATOM 130 CD1 ILE A 8 -4.990 1.079 -3.189 1.00 60.33 C ATOM 0 H ILE A 8 -5.639 2.127 0.746 1.00 13.44 H new ATOM 0 HA ILE A 8 -6.502 1.869 -1.373 1.00 34.31 H new ATOM 0 HB ILE A 8 -5.319 -0.554 -1.090 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -5.906 -0.851 -3.492 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -7.053 0.468 -3.358 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -6.969 -2.246 -1.770 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -7.308 -1.594 -0.149 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -8.274 -1.057 -1.544 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -4.891 1.273 -4.257 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -5.219 2.010 -2.671 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -4.055 0.671 -2.806 1.00 60.33 H new ATOM 142 N GLY A 9 -8.453 0.981 0.953 1.00 23.40 N ATOM 143 CA GLY A 9 -9.823 1.012 1.436 1.00 64.01 C ATOM 144 C GLY A 9 -10.089 2.281 2.249 1.00 23.31 C ATOM 145 O GLY A 9 -11.237 2.591 2.565 1.00 23.42 O ATOM 0 H GLY A 9 -7.746 0.875 1.681 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -10.511 0.966 0.592 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -10.015 0.134 2.052 1.00 64.01 H new ATOM 149 N TYR A 10 -9.009 2.981 2.563 1.00 32.14 N ATOM 150 CA TYR A 10 -9.111 4.209 3.332 1.00 31.33 C ATOM 151 C TYR A 10 -9.736 5.330 2.498 1.00 62.51 C ATOM 152 O TYR A 10 -10.579 6.078 2.989 1.00 4.42 O ATOM 153 CB TYR A 10 -7.677 4.600 3.696 1.00 75.02 C ATOM 154 CG TYR A 10 -7.010 5.531 2.682 1.00 35.32 C ATOM 155 CD1 TYR A 10 -7.445 6.834 2.552 1.00 52.11 C ATOM 156 CD2 TYR A 10 -5.973 5.068 1.898 1.00 11.53 C ATOM 157 CE1 TYR A 10 -6.816 7.711 1.598 1.00 55.12 C ATOM 158 CE2 TYR A 10 -5.345 5.945 0.943 1.00 34.52 C ATOM 159 CZ TYR A 10 -5.798 7.223 0.840 1.00 42.22 C ATOM 160 OH TYR A 10 -5.205 8.051 -0.061 1.00 65.41 O ATOM 0 H TYR A 10 -8.059 2.721 2.299 1.00 32.14 H new ATOM 0 HA TYR A 10 -9.740 4.060 4.210 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -7.680 5.085 4.672 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -7.078 3.695 3.792 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -8.257 7.196 3.165 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -5.632 4.048 2.000 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -7.146 8.733 1.487 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -4.533 5.595 0.323 1.00 34.52 H new ATOM 0 HH TYR A 10 -4.493 7.568 -0.530 1.00 65.41 H new ATOM 170 N ALA A 11 -9.297 5.409 1.250 1.00 62.43 N ATOM 171 CA ALA A 11 -9.803 6.424 0.342 1.00 51.34 C ATOM 172 C ALA A 11 -11.328 6.330 0.276 1.00 31.44 C ATOM 173 O ALA A 11 -12.022 7.337 0.401 1.00 51.04 O ATOM 174 CB ALA A 11 -9.148 6.255 -1.030 1.00 34.10 C ATOM 0 H ALA A 11 -8.597 4.787 0.847 1.00 62.43 H new ATOM 0 HA ALA A 11 -9.550 7.421 0.703 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.528 7.017 -1.711 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -8.068 6.361 -0.933 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -9.381 5.266 -1.425 1.00 34.10 H new ATOM 180 N ILE A 12 -11.805 5.110 0.080 1.00 10.41 N ATOM 181 CA ILE A 12 -13.236 4.869 -0.004 1.00 0.11 C ATOM 182 C ILE A 12 -13.864 5.063 1.377 1.00 73.14 C ATOM 183 O ILE A 12 -15.013 5.485 1.488 1.00 4.51 O ATOM 184 CB ILE A 12 -13.514 3.496 -0.618 1.00 54.43 C ATOM 185 CG1 ILE A 12 -14.702 3.556 -1.580 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.710 2.438 0.469 1.00 35.32 C ATOM 187 CD1 ILE A 12 -15.976 3.987 -0.852 1.00 12.32 C ATOM 0 H ILE A 12 -11.226 4.277 -0.023 1.00 10.41 H new ATOM 0 HA ILE A 12 -13.704 5.592 -0.672 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.642 3.200 -1.201 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.486 4.256 -2.387 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -14.854 2.578 -2.038 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.906 1.471 0.005 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.809 2.372 1.079 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.555 2.716 1.099 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -16.805 4.021 -1.559 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -16.203 3.272 -0.061 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -15.829 4.975 -0.416 1.00 12.32 H new ATOM 199 N GLY A 13 -13.080 4.746 2.398 1.00 42.02 N ATOM 200 CA GLY A 13 -13.545 4.879 3.767 1.00 33.53 C ATOM 201 C GLY A 13 -13.708 6.352 4.151 1.00 10.52 C ATOM 202 O GLY A 13 -14.522 6.687 5.009 1.00 23.01 O ATOM 0 H GLY A 13 -12.126 4.398 2.303 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.497 4.362 3.883 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.837 4.399 4.443 1.00 33.53 H new ATOM 206 N TYR A 14 -12.922 7.192 3.493 1.00 14.02 N ATOM 207 CA TYR A 14 -12.970 8.621 3.754 1.00 70.43 C ATOM 208 C TYR A 14 -14.252 9.238 3.192 1.00 14.24 C ATOM 209 O TYR A 14 -14.981 9.923 3.909 1.00 60.31 O ATOM 210 CB TYR A 14 -11.767 9.223 3.023 1.00 14.31 C ATOM 211 CG TYR A 14 -11.924 10.706 2.684 1.00 4.42 C ATOM 212 CD1 TYR A 14 -11.837 11.656 3.682 1.00 53.34 C ATOM 213 CD2 TYR A 14 -12.153 11.095 1.380 1.00 41.55 C ATOM 214 CE1 TYR A 14 -11.984 13.052 3.362 1.00 41.30 C ATOM 215 CE2 TYR A 14 -12.300 12.491 1.060 1.00 55.51 C ATOM 216 CZ TYR A 14 -12.209 13.401 2.068 1.00 42.45 C ATOM 217 OH TYR A 14 -12.348 14.719 1.765 1.00 60.40 O ATOM 0 H TYR A 14 -12.249 6.911 2.780 1.00 14.02 H new ATOM 0 HA TYR A 14 -12.950 8.816 4.826 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -10.878 9.094 3.640 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -11.599 8.666 2.101 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -11.659 11.352 4.703 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -12.222 10.352 0.599 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -11.917 13.805 4.133 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -12.478 12.809 0.043 1.00 55.51 H new ATOM 0 HH TYR A 14 -12.503 14.819 0.802 1.00 60.40 H new ATOM 227 N ALA A 15 -14.490 8.972 1.916 1.00 33.33 N ATOM 228 CA ALA A 15 -15.672 9.493 1.251 1.00 61.23 C ATOM 229 C ALA A 15 -16.910 8.761 1.774 1.00 51.23 C ATOM 230 O ALA A 15 -17.881 9.394 2.187 1.00 13.42 O ATOM 231 CB ALA A 15 -15.509 9.353 -0.264 1.00 42.44 C ATOM 0 H ALA A 15 -13.884 8.402 1.325 1.00 33.33 H new ATOM 0 HA ALA A 15 -15.799 10.553 1.469 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -16.396 9.744 -0.763 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -14.633 9.914 -0.589 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -15.382 8.301 -0.521 1.00 42.44 H new ATOM 237 N PHE A 16 -16.835 7.439 1.741 1.00 72.32 N ATOM 238 CA PHE A 16 -17.938 6.615 2.206 1.00 10.04 C ATOM 239 C PHE A 16 -18.177 6.816 3.705 1.00 61.43 C ATOM 240 O PHE A 16 -19.287 7.145 4.120 1.00 11.24 O ATOM 241 CB PHE A 16 -17.544 5.158 1.956 1.00 75.50 C ATOM 242 CG PHE A 16 -18.710 4.172 2.053 1.00 65.01 C ATOM 243 CD1 PHE A 16 -19.933 4.605 2.462 1.00 14.42 C ATOM 244 CD2 PHE A 16 -18.524 2.865 1.729 1.00 2.10 C ATOM 245 CE1 PHE A 16 -21.015 3.689 2.552 1.00 32.25 C ATOM 246 CE2 PHE A 16 -19.607 1.950 1.819 1.00 4.54 C ATOM 247 CZ PHE A 16 -20.829 2.382 2.228 1.00 75.03 C ATOM 0 H PHE A 16 -16.028 6.918 1.399 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.853 6.885 1.679 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.096 5.078 0.966 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -16.778 4.871 2.676 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -20.081 5.644 2.718 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -17.553 2.522 1.403 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -21.986 4.031 2.878 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -19.459 0.911 1.562 1.00 4.54 H new ATOM 0 HZ PHE A 16 -21.653 1.687 2.296 1.00 75.03 H new ATOM 257 N GLY A 17 -17.119 6.609 4.473 1.00 31.25 N ATOM 258 CA GLY A 17 -17.200 6.763 5.916 1.00 1.51 C ATOM 259 C GLY A 17 -17.617 8.187 6.293 1.00 71.55 C ATOM 260 O GLY A 17 -18.105 8.423 7.397 1.00 12.31 O ATOM 0 H GLY A 17 -16.200 6.336 4.124 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.918 6.050 6.322 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.234 6.532 6.365 1.00 1.51 H new ATOM 264 N ALA A 18 -17.409 9.098 5.353 1.00 10.12 N ATOM 265 CA ALA A 18 -17.757 10.492 5.573 1.00 31.33 C ATOM 266 C ALA A 18 -19.279 10.646 5.529 1.00 53.22 C ATOM 267 O ALA A 18 -19.870 11.256 6.418 1.00 31.25 O ATOM 268 CB ALA A 18 -17.052 11.363 4.532 1.00 62.04 C ATOM 0 H ALA A 18 -17.004 8.898 4.438 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.421 10.822 6.556 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.312 12.409 4.696 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.973 11.239 4.624 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -17.368 11.063 3.533 1.00 62.04 H new ATOM 274 N VAL A 19 -19.868 10.083 4.485 1.00 75.24 N ATOM 275 CA VAL A 19 -21.309 10.150 4.314 1.00 21.44 C ATOM 276 C VAL A 19 -21.987 9.289 5.381 1.00 20.13 C ATOM 277 O VAL A 19 -23.056 9.639 5.881 1.00 40.13 O ATOM 278 CB VAL A 19 -21.687 9.741 2.888 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.175 10.762 1.871 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.169 8.339 2.565 1.00 4.32 C ATOM 0 H VAL A 19 -19.374 9.578 3.749 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.661 11.173 4.450 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.775 9.720 2.823 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.457 10.448 0.866 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -21.613 11.737 2.082 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -20.089 10.830 1.939 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.451 8.073 1.546 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.083 8.322 2.657 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.603 7.621 3.261 1.00 4.32 H new ATOM 290 N GLU A 20 -21.338 8.178 5.700 1.00 53.44 N ATOM 291 CA GLU A 20 -21.864 7.264 6.699 1.00 24.40 C ATOM 292 C GLU A 20 -21.813 7.908 8.086 1.00 34.13 C ATOM 293 O GLU A 20 -22.662 7.634 8.933 1.00 2.22 O ATOM 294 CB GLU A 20 -21.104 5.936 6.683 1.00 23.33 C ATOM 295 CG GLU A 20 -21.243 5.242 5.326 1.00 70.53 C ATOM 296 CD GLU A 20 -21.885 3.862 5.479 1.00 11.13 C ATOM 297 OE1 GLU A 20 -23.083 3.702 5.201 1.00 71.23 O ATOM 298 OE2 GLU A 20 -21.093 2.936 5.903 1.00 34.11 O ATOM 0 H GLU A 20 -20.452 7.891 5.284 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.905 7.051 6.456 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.050 6.113 6.899 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -21.485 5.285 7.469 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.848 5.857 4.660 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.261 5.141 4.863 1.00 70.53 H new ATOM 306 N ARG A 21 -20.809 8.751 8.276 1.00 31.12 N ATOM 307 CA ARG A 21 -20.636 9.435 9.546 1.00 13.02 C ATOM 308 C ARG A 21 -21.917 10.181 9.925 1.00 41.42 C ATOM 309 O ARG A 21 -22.321 10.174 11.087 1.00 24.24 O ATOM 310 CB ARG A 21 -19.475 10.430 9.481 1.00 43.11 C ATOM 311 CG ARG A 21 -18.307 9.965 10.354 1.00 43.42 C ATOM 312 CD ARG A 21 -17.142 10.954 10.281 1.00 4.14 C ATOM 313 NE ARG A 21 -17.656 12.339 10.206 1.00 25.42 N ATOM 314 CZ ARG A 21 -18.151 13.021 11.262 1.00 62.14 C ATOM 315 NH1 ARG A 21 -18.200 12.450 12.484 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.585 14.254 11.080 1.00 31.42 N ATOM 0 H ARG A 21 -20.107 8.976 7.571 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.413 8.682 10.302 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.142 10.539 8.449 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.813 11.412 9.812 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -18.638 9.863 11.387 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -17.974 8.980 10.028 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -16.504 10.842 11.157 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.526 10.739 9.408 1.00 4.14 H new ATOM 0 HE ARG A 21 -17.635 12.808 9.301 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.862 11.497 12.615 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -18.575 12.972 13.276 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -18.544 14.678 10.153 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.962 14.783 11.866 1.00 31.42 H new ATOM 329 N ALA A 22 -22.520 10.806 8.925 1.00 25.01 N ATOM 330 CA ALA A 22 -23.746 11.554 9.139 1.00 13.32 C ATOM 331 C ALA A 22 -24.826 10.612 9.674 1.00 3.22 C ATOM 332 O ALA A 22 -25.581 10.977 10.574 1.00 34.04 O ATOM 333 CB ALA A 22 -24.162 12.237 7.834 1.00 13.24 C ATOM 0 H ALA A 22 -22.181 10.809 7.963 1.00 25.01 H new ATOM 0 HA ALA A 22 -23.593 12.337 9.882 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -25.082 12.799 7.995 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -23.373 12.917 7.512 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -24.327 11.482 7.065 1.00 13.24 H new ATOM 339 N VAL A 23 -24.865 9.419 9.098 1.00 25.41 N ATOM 340 CA VAL A 23 -25.840 8.423 9.507 1.00 13.32 C ATOM 341 C VAL A 23 -25.556 7.998 10.949 1.00 62.22 C ATOM 342 O VAL A 23 -26.477 7.673 11.697 1.00 41.33 O ATOM 343 CB VAL A 23 -25.831 7.250 8.525 1.00 61.24 C ATOM 344 CG1 VAL A 23 -26.744 6.122 9.010 1.00 13.45 C ATOM 345 CG2 VAL A 23 -26.225 7.707 7.119 1.00 40.44 C ATOM 0 H VAL A 23 -24.237 9.120 8.352 1.00 25.41 H new ATOM 0 HA VAL A 23 -26.846 8.842 9.485 1.00 13.32 H new ATOM 0 HB VAL A 23 -24.814 6.862 8.478 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -26.719 5.301 8.294 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -26.399 5.767 9.981 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -27.765 6.494 9.101 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -26.210 6.853 6.441 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -27.228 8.134 7.143 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -25.518 8.460 6.770 1.00 40.44 H new ATOM 355 N LEU A 24 -24.277 8.014 11.295 1.00 12.00 N ATOM 356 CA LEU A 24 -23.860 7.635 12.634 1.00 11.05 C ATOM 357 C LEU A 24 -23.986 8.843 13.565 1.00 5.54 C ATOM 358 O LEU A 24 -24.019 8.690 14.785 1.00 33.33 O ATOM 359 CB LEU A 24 -22.457 7.025 12.605 1.00 25.20 C ATOM 360 CG LEU A 24 -22.252 5.857 11.638 1.00 52.31 C ATOM 361 CD1 LEU A 24 -20.855 5.253 11.794 1.00 60.34 C ATOM 362 CD2 LEU A 24 -23.353 4.808 11.804 1.00 44.02 C ATOM 0 H LEU A 24 -23.516 8.283 10.671 1.00 12.00 H new ATOM 0 HA LEU A 24 -24.513 6.858 13.030 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -21.746 7.811 12.350 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -22.209 6.686 13.611 1.00 25.20 H new ATOM 0 HG LEU A 24 -22.324 6.240 10.620 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -20.736 4.425 11.095 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -20.104 6.015 11.585 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -20.728 4.888 12.813 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -23.183 3.989 11.105 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -23.339 4.424 12.824 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -24.323 5.263 11.601 1.00 44.02 H new ATOM 374 N GLY A 25 -24.053 10.015 12.953 1.00 31.43 N ATOM 375 CA GLY A 25 -24.176 11.249 13.712 1.00 73.02 C ATOM 376 C GLY A 25 -25.201 12.187 13.071 1.00 31.34 C ATOM 377 O GLY A 25 -26.357 11.814 12.884 1.00 12.43 O ATOM 0 H GLY A 25 -24.025 10.137 11.941 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -24.475 11.022 14.735 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -23.207 11.745 13.766 1.00 73.02 H new ATOM 381 N GLY A 26 -24.738 13.387 12.754 1.00 0.50 N ATOM 382 CA GLY A 26 -25.601 14.382 12.138 1.00 61.40 C ATOM 383 C GLY A 26 -24.813 15.266 11.168 1.00 23.03 C ATOM 384 O GLY A 26 -24.749 14.978 9.974 1.00 15.52 O ATOM 0 H GLY A 26 -23.778 13.693 12.912 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -26.412 13.886 11.606 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -26.058 15.001 12.910 1.00 61.40 H new ATOM 388 N SER A 27 -24.233 16.323 11.717 1.00 13.12 N ATOM 389 CA SER A 27 -23.452 17.250 10.915 1.00 34.11 C ATOM 390 C SER A 27 -22.436 17.976 11.796 1.00 13.05 C ATOM 391 O SER A 27 -22.752 18.377 12.916 1.00 33.04 O ATOM 392 CB SER A 27 -24.357 18.260 10.205 1.00 4.33 C ATOM 393 OG SER A 27 -25.737 18.014 10.462 1.00 0.23 O ATOM 0 H SER A 27 -24.288 16.558 12.708 1.00 13.12 H new ATOM 0 HA SER A 27 -22.920 16.680 10.153 1.00 34.11 H new ATOM 0 HB2 SER A 27 -24.102 19.268 10.532 1.00 4.33 H new ATOM 0 HB3 SER A 27 -24.175 18.217 9.131 1.00 4.33 H new ATOM 0 HG SER A 27 -26.281 18.680 9.993 1.00 0.23 H new ATOM 399 N ARG A 28 -21.233 18.124 11.259 1.00 70.33 N ATOM 400 CA ARG A 28 -20.168 18.796 11.983 1.00 43.53 C ATOM 401 C ARG A 28 -18.807 18.423 11.392 1.00 22.32 C ATOM 402 O ARG A 28 -18.095 17.585 11.942 1.00 72.04 O ATOM 403 CB ARG A 28 -20.190 18.422 13.467 1.00 60.53 C ATOM 404 CG ARG A 28 -20.850 19.524 14.299 1.00 63.52 C ATOM 405 CD ARG A 28 -19.820 20.242 15.174 1.00 24.21 C ATOM 406 NE ARG A 28 -19.095 19.261 16.011 1.00 52.41 N ATOM 407 CZ ARG A 28 -17.926 19.517 16.636 1.00 1.45 C ATOM 408 NH1 ARG A 28 -17.339 20.728 16.523 1.00 72.51 N ATOM 409 NH2 ARG A 28 -17.365 18.567 17.361 1.00 75.44 N ATOM 0 H ARG A 28 -20.973 17.790 10.331 1.00 70.33 H new ATOM 0 HA ARG A 28 -20.328 19.870 11.887 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -20.731 17.486 13.602 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -19.172 18.255 13.819 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -21.335 20.242 13.638 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -21.629 19.093 14.928 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -19.115 20.788 14.547 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -20.318 20.976 15.808 1.00 24.21 H new ATOM 0 HE ARG A 28 -19.504 18.333 16.123 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -17.779 21.458 15.962 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -16.456 20.913 16.999 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -17.815 17.655 17.443 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -16.482 18.745 17.839 1.00 75.44 H new ATOM 422 N ASP A 29 -18.486 19.064 10.277 1.00 43.15 N ATOM 423 CA ASP A 29 -17.224 18.811 9.604 1.00 14.34 C ATOM 424 C ASP A 29 -16.403 20.101 9.566 1.00 64.13 C ATOM 425 O ASP A 29 -15.398 20.222 10.265 1.00 34.24 O ATOM 426 CB ASP A 29 -17.451 18.353 8.162 1.00 21.22 C ATOM 427 CG ASP A 29 -17.741 16.859 7.997 1.00 54.34 C ATOM 428 OD1 ASP A 29 -18.697 16.467 7.311 1.00 54.13 O ATOM 429 OD2 ASP A 29 -16.928 16.074 8.616 1.00 74.13 O ATOM 0 H ASP A 29 -19.079 19.759 9.823 1.00 43.15 H new ATOM 0 HA ASP A 29 -16.700 18.028 10.153 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -18.284 18.918 7.744 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -16.568 18.604 7.574 1.00 21.22 H new ATOM 435 N TYR A 30 -16.861 21.032 8.744 1.00 41.51 N ATOM 436 CA TYR A 30 -16.182 22.310 8.606 1.00 11.53 C ATOM 437 C TYR A 30 -16.777 23.353 9.553 1.00 53.13 C ATOM 438 O TYR A 30 -17.666 23.042 10.344 1.00 73.45 O ATOM 439 CB TYR A 30 -16.415 22.757 7.161 1.00 62.12 C ATOM 440 CG TYR A 30 -15.310 22.333 6.192 1.00 0.24 C ATOM 441 CD1 TYR A 30 -13.999 22.676 6.448 1.00 44.31 C ATOM 442 CD2 TYR A 30 -15.625 21.606 5.062 1.00 52.24 C ATOM 443 CE1 TYR A 30 -12.959 22.276 5.535 1.00 70.11 C ATOM 444 CE2 TYR A 30 -14.586 21.206 4.149 1.00 64.24 C ATOM 445 CZ TYR A 30 -13.304 21.561 4.432 1.00 33.21 C ATOM 446 OH TYR A 30 -12.322 21.184 3.569 1.00 50.52 O ATOM 0 H TYR A 30 -17.695 20.928 8.166 1.00 41.51 H new ATOM 0 HA TYR A 30 -15.124 22.210 8.847 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -17.364 22.349 6.814 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -16.507 23.843 7.138 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -13.752 23.244 7.333 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -16.652 21.337 4.862 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -11.928 22.538 5.723 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -14.819 20.638 3.261 1.00 64.24 H new ATOM 0 HH TYR A 30 -12.715 20.678 2.827 1.00 50.52 H new ATOM 456 N ASN A 31 -16.263 24.569 9.441 1.00 24.23 N ATOM 457 CA ASN A 31 -16.734 25.660 10.278 1.00 24.22 C ATOM 458 C ASN A 31 -15.990 26.943 9.901 1.00 75.13 C ATOM 459 O ASN A 31 -15.602 27.719 10.773 1.00 72.02 O ATOM 460 CB ASN A 31 -16.465 25.375 11.757 1.00 4.34 C ATOM 461 CG ASN A 31 -15.003 24.985 11.983 1.00 24.52 C ATOM 462 OD1 ASN A 31 -14.447 24.138 11.304 1.00 4.53 O ATOM 463 ND2 ASN A 31 -14.413 25.648 12.974 1.00 11.34 N ATOM 0 H ASN A 31 -15.525 24.823 8.784 1.00 24.23 H new ATOM 0 HA ASN A 31 -17.807 25.767 10.121 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -16.706 26.257 12.351 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -17.117 24.572 12.101 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -13.437 25.459 13.204 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -14.936 26.345 13.504 1.00 11.34 H new ATOM 470 N LYS A 32 -15.813 27.126 8.601 1.00 20.01 N ATOM 471 CA LYS A 32 -15.123 28.302 8.098 1.00 20.33 C ATOM 472 C LYS A 32 -13.623 28.160 8.365 1.00 41.32 C ATOM 473 O LYS A 32 -12.908 27.523 7.594 1.00 2.20 O ATOM 474 CB LYS A 32 -15.736 29.575 8.685 1.00 1.13 C ATOM 475 CG LYS A 32 -15.852 30.668 7.622 1.00 15.21 C ATOM 476 CD LYS A 32 -14.487 31.296 7.329 1.00 71.15 C ATOM 477 CE LYS A 32 -14.626 32.788 7.022 1.00 1.35 C ATOM 478 NZ LYS A 32 -13.448 33.532 7.521 1.00 64.44 N ATOM 0 H LYS A 32 -16.135 26.480 7.881 1.00 20.01 H new ATOM 0 HA LYS A 32 -15.248 28.386 7.018 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -16.722 29.353 9.093 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -15.122 29.931 9.512 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -16.267 30.247 6.706 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -16.545 31.438 7.961 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -13.827 31.157 8.185 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -14.023 30.788 6.483 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -14.728 32.936 5.947 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -15.533 33.178 7.485 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -13.559 34.543 7.304 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -13.368 33.405 8.550 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -12.589 33.171 7.060 1.00 64.44 H new TER 491 LYS A 32