USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 VAL N :NH3+ -161:sc= -0.154 (180deg=-0.89) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.21 K(o=1.2,f=-0.013) USER MOD Single : A 9 CYS SG : rot 76:sc= 0.982 USER MOD Single : A 13 LYS NZ :NH3+ -145:sc= -0.275 (180deg=-1.79!) USER MOD Single : A 14 ASN : amide:sc=-0.00331 X(o=-0.0033,f=-0.28) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -45:sc= 0.919 USER MOD Single : A 24 ASN : amide:sc= 0.00211 K(o=0.0021,f=-0.6) USER MOD Single : A 26 SER OG : rot 10:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.261 0.413 -1.574 1.00 64.32 N ATOM 2 CA VAL A 1 2.361 0.776 -2.460 1.00 4.14 C ATOM 3 C VAL A 1 2.946 -0.455 -3.144 1.00 11.44 C ATOM 4 O VAL A 1 3.360 -0.397 -4.302 1.00 42.32 O ATOM 5 CB VAL A 1 3.481 1.505 -1.693 1.00 65.53 C ATOM 6 CG1 VAL A 1 4.537 2.024 -2.657 1.00 43.30 C ATOM 7 CG2 VAL A 1 2.905 2.638 -0.859 1.00 2.33 C ATOM 0 H1 VAL A 1 0.682 1.254 -1.376 1.00 64.32 H new ATOM 0 H2 VAL A 1 0.672 -0.313 -2.031 1.00 64.32 H new ATOM 0 H3 VAL A 1 1.643 0.038 -0.682 1.00 64.32 H new ATOM 0 HA VAL A 1 1.951 1.447 -3.215 1.00 4.14 H new ATOM 0 HB VAL A 1 3.958 0.794 -1.018 1.00 65.53 H new ATOM 0 HG11 VAL A 1 5.320 2.536 -2.098 1.00 43.30 H new ATOM 0 HG12 VAL A 1 4.971 1.188 -3.206 1.00 43.30 H new ATOM 0 HG13 VAL A 1 4.078 2.720 -3.359 1.00 43.30 H new ATOM 0 HG21 VAL A 1 3.710 3.142 -0.324 1.00 2.33 H new ATOM 0 HG22 VAL A 1 2.401 3.351 -1.512 1.00 2.33 H new ATOM 0 HG23 VAL A 1 2.190 2.235 -0.142 1.00 2.33 H new ATOM 17 N LEU A 2 2.976 -1.568 -2.420 1.00 20.30 N ATOM 18 CA LEU A 2 3.509 -2.815 -2.957 1.00 25.40 C ATOM 19 C LEU A 2 2.673 -3.303 -4.136 1.00 1.41 C ATOM 20 O LEU A 2 3.205 -3.843 -5.105 1.00 3.21 O ATOM 21 CB LEU A 2 3.548 -3.888 -1.867 1.00 4.32 C ATOM 22 CG LEU A 2 4.618 -4.969 -2.027 1.00 11.24 C ATOM 23 CD1 LEU A 2 4.375 -5.778 -3.291 1.00 54.31 C ATOM 24 CD2 LEU A 2 6.006 -4.346 -2.048 1.00 63.32 C ATOM 0 H LEU A 2 2.638 -1.633 -1.460 1.00 20.30 H new ATOM 0 HA LEU A 2 4.523 -2.625 -3.308 1.00 25.40 H new ATOM 0 HB2 LEU A 2 3.698 -3.396 -0.906 1.00 4.32 H new ATOM 0 HB3 LEU A 2 2.573 -4.373 -1.828 1.00 4.32 H new ATOM 0 HG LEU A 2 4.557 -5.643 -1.172 1.00 11.24 H new ATOM 0 HD11 LEU A 2 5.146 -6.542 -3.388 1.00 54.31 H new ATOM 0 HD12 LEU A 2 3.397 -6.255 -3.235 1.00 54.31 H new ATOM 0 HD13 LEU A 2 4.408 -5.118 -4.158 1.00 54.31 H new ATOM 0 HD21 LEU A 2 6.755 -5.130 -2.162 1.00 63.32 H new ATOM 0 HD22 LEU A 2 6.079 -3.649 -2.883 1.00 63.32 H new ATOM 0 HD23 LEU A 2 6.179 -3.812 -1.114 1.00 63.32 H new ATOM 36 N GLU A 3 1.362 -3.105 -4.046 1.00 75.30 N ATOM 37 CA GLU A 3 0.452 -3.524 -5.107 1.00 5.24 C ATOM 38 C GLU A 3 0.850 -2.901 -6.442 1.00 4.04 C ATOM 39 O GLU A 3 0.535 -3.432 -7.507 1.00 31.24 O ATOM 40 CB GLU A 3 -0.986 -3.135 -4.759 1.00 30.03 C ATOM 41 CG GLU A 3 -1.826 -4.297 -4.254 1.00 44.35 C ATOM 42 CD GLU A 3 -2.978 -3.846 -3.378 1.00 75.44 C ATOM 43 OE1 GLU A 3 -3.763 -2.984 -3.826 1.00 60.41 O ATOM 44 OE2 GLU A 3 -3.096 -4.357 -2.245 1.00 21.23 O ATOM 0 H GLU A 3 0.906 -2.658 -3.251 1.00 75.30 H new ATOM 0 HA GLU A 3 0.515 -4.608 -5.198 1.00 5.24 H new ATOM 0 HB2 GLU A 3 -0.968 -2.353 -3.999 1.00 30.03 H new ATOM 0 HB3 GLU A 3 -1.462 -2.710 -5.643 1.00 30.03 H new ATOM 0 HG2 GLU A 3 -2.218 -4.854 -5.105 1.00 44.35 H new ATOM 0 HG3 GLU A 3 -1.192 -4.981 -3.690 1.00 44.35 H new ATOM 51 N LYS A 4 1.545 -1.770 -6.376 1.00 64.44 N ATOM 52 CA LYS A 4 1.988 -1.074 -7.578 1.00 43.52 C ATOM 53 C LYS A 4 3.265 -1.699 -8.130 1.00 61.24 C ATOM 54 O LYS A 4 3.455 -1.776 -9.344 1.00 51.34 O ATOM 55 CB LYS A 4 2.223 0.408 -7.276 1.00 41.22 C ATOM 56 CG LYS A 4 1.008 1.110 -6.694 1.00 43.25 C ATOM 57 CD LYS A 4 -0.019 1.429 -7.768 1.00 3.10 C ATOM 58 CE LYS A 4 -1.345 1.859 -7.160 1.00 71.22 C ATOM 59 NZ LYS A 4 -2.484 1.623 -8.091 1.00 22.04 N ATOM 0 H LYS A 4 1.813 -1.316 -5.503 1.00 64.44 H new ATOM 0 HA LYS A 4 1.205 -1.166 -8.330 1.00 43.52 H new ATOM 0 HB2 LYS A 4 3.055 0.500 -6.578 1.00 41.22 H new ATOM 0 HB3 LYS A 4 2.520 0.915 -8.194 1.00 41.22 H new ATOM 0 HG2 LYS A 4 0.553 0.479 -5.930 1.00 43.25 H new ATOM 0 HG3 LYS A 4 1.320 2.031 -6.202 1.00 43.25 H new ATOM 0 HD2 LYS A 4 0.361 2.222 -8.413 1.00 3.10 H new ATOM 0 HD3 LYS A 4 -0.173 0.553 -8.397 1.00 3.10 H new ATOM 0 HE2 LYS A 4 -1.514 1.311 -6.233 1.00 71.22 H new ATOM 0 HE3 LYS A 4 -1.300 2.917 -6.902 1.00 71.22 H new ATOM 0 HZ1 LYS A 4 -3.370 1.929 -7.640 1.00 22.04 H new ATOM 0 HZ2 LYS A 4 -2.335 2.165 -8.966 1.00 22.04 H new ATOM 0 HZ3 LYS A 4 -2.543 0.610 -8.318 1.00 22.04 H new ATOM 73 N TRP A 5 4.136 -2.146 -7.233 1.00 14.04 N ATOM 74 CA TRP A 5 5.394 -2.766 -7.631 1.00 60.51 C ATOM 75 C TRP A 5 5.170 -4.200 -8.100 1.00 14.04 C ATOM 76 O TRP A 5 5.900 -4.705 -8.952 1.00 72.34 O ATOM 77 CB TRP A 5 6.387 -2.746 -6.468 1.00 61.51 C ATOM 78 CG TRP A 5 6.500 -1.406 -5.806 1.00 61.34 C ATOM 79 CD1 TRP A 5 6.448 -1.147 -4.467 1.00 4.13 C ATOM 80 CD2 TRP A 5 6.682 -0.143 -6.455 1.00 73.01 C ATOM 81 NE1 TRP A 5 6.587 0.202 -4.243 1.00 70.23 N ATOM 82 CE2 TRP A 5 6.733 0.839 -5.447 1.00 14.51 C ATOM 83 CE3 TRP A 5 6.809 0.254 -7.789 1.00 34.30 C ATOM 84 CZ2 TRP A 5 6.903 2.191 -5.733 1.00 42.21 C ATOM 85 CZ3 TRP A 5 6.978 1.596 -8.071 1.00 73.14 C ATOM 86 CH2 TRP A 5 7.025 2.551 -7.048 1.00 14.53 C ATOM 0 H TRP A 5 3.994 -2.091 -6.224 1.00 14.04 H new ATOM 0 HA TRP A 5 5.806 -2.192 -8.461 1.00 60.51 H new ATOM 0 HB2 TRP A 5 6.082 -3.485 -5.727 1.00 61.51 H new ATOM 0 HB3 TRP A 5 7.369 -3.047 -6.833 1.00 61.51 H new ATOM 0 HD1 TRP A 5 6.317 -1.892 -3.697 1.00 4.13 H new ATOM 0 HE1 TRP A 5 6.582 0.655 -3.329 1.00 70.23 H new ATOM 0 HE3 TRP A 5 6.776 -0.475 -8.585 1.00 34.30 H new ATOM 0 HZ2 TRP A 5 6.937 2.929 -4.945 1.00 42.21 H new ATOM 0 HZ3 TRP A 5 7.076 1.914 -9.099 1.00 73.14 H new ATOM 0 HH2 TRP A 5 7.160 3.592 -7.301 1.00 14.53 H new ATOM 97 N ARG A 6 4.156 -4.850 -7.538 1.00 12.15 N ATOM 98 CA ARG A 6 3.837 -6.226 -7.898 1.00 33.12 C ATOM 99 C ARG A 6 3.089 -6.281 -9.227 1.00 1.31 C ATOM 100 O ARG A 6 3.092 -7.304 -9.910 1.00 41.53 O ATOM 101 CB ARG A 6 2.996 -6.881 -6.800 1.00 62.34 C ATOM 102 CG ARG A 6 3.492 -8.260 -6.395 1.00 10.33 C ATOM 103 CD ARG A 6 2.522 -8.943 -5.444 1.00 33.02 C ATOM 104 NE ARG A 6 2.271 -8.142 -4.249 1.00 22.04 N ATOM 105 CZ ARG A 6 1.272 -7.274 -4.142 1.00 55.22 C ATOM 106 NH1 ARG A 6 0.433 -7.096 -5.154 1.00 1.33 N ATOM 107 NH2 ARG A 6 1.109 -6.582 -3.022 1.00 14.23 N ATOM 0 H ARG A 6 3.541 -4.446 -6.832 1.00 12.15 H new ATOM 0 HA ARG A 6 4.773 -6.774 -8.005 1.00 33.12 H new ATOM 0 HB2 ARG A 6 2.991 -6.234 -5.923 1.00 62.34 H new ATOM 0 HB3 ARG A 6 1.964 -6.961 -7.143 1.00 62.34 H new ATOM 0 HG2 ARG A 6 3.626 -8.876 -7.285 1.00 10.33 H new ATOM 0 HG3 ARG A 6 4.469 -8.171 -5.919 1.00 10.33 H new ATOM 0 HD2 ARG A 6 1.580 -9.130 -5.960 1.00 33.02 H new ATOM 0 HD3 ARG A 6 2.923 -9.913 -5.152 1.00 33.02 H new ATOM 0 HE ARG A 6 2.898 -8.256 -3.452 1.00 22.04 H new ATOM 0 HH11 ARG A 6 0.555 -7.627 -6.017 1.00 1.33 H new ATOM 0 HH12 ARG A 6 -0.334 -6.429 -5.069 1.00 1.33 H new ATOM 0 HH21 ARG A 6 1.752 -6.716 -2.241 1.00 14.23 H new ATOM 0 HH22 ARG A 6 0.341 -5.916 -2.941 1.00 14.23 H new ATOM 121 N ASN A 7 2.449 -5.172 -9.586 1.00 22.51 N ATOM 122 CA ASN A 7 1.696 -5.095 -10.832 1.00 41.45 C ATOM 123 C ASN A 7 2.569 -4.556 -11.962 1.00 72.54 C ATOM 124 O ASN A 7 2.324 -4.834 -13.137 1.00 74.21 O ATOM 125 CB ASN A 7 0.466 -4.203 -10.654 1.00 52.34 C ATOM 126 CG ASN A 7 -0.780 -4.997 -10.313 1.00 22.53 C ATOM 127 OD1 ASN A 7 -1.351 -5.676 -11.167 1.00 4.30 O ATOM 128 ND2 ASN A 7 -1.207 -4.917 -9.058 1.00 53.41 N ATOM 0 H ASN A 7 2.437 -4.316 -9.032 1.00 22.51 H new ATOM 0 HA ASN A 7 1.372 -6.102 -11.095 1.00 41.45 H new ATOM 0 HB2 ASN A 7 0.658 -3.477 -9.864 1.00 52.34 H new ATOM 0 HB3 ASN A 7 0.294 -3.639 -11.571 1.00 52.34 H new ATOM 0 HD21 ASN A 7 -2.039 -5.431 -8.769 1.00 53.41 H new ATOM 0 HD22 ASN A 7 -0.703 -4.342 -8.383 1.00 53.41 H new ATOM 135 N LEU A 8 3.588 -3.786 -11.599 1.00 63.05 N ATOM 136 CA LEU A 8 4.499 -3.209 -12.582 1.00 70.02 C ATOM 137 C LEU A 8 5.418 -4.277 -13.166 1.00 72.24 C ATOM 138 O LEU A 8 5.768 -4.231 -14.346 1.00 63.02 O ATOM 139 CB LEU A 8 5.333 -2.097 -11.943 1.00 14.01 C ATOM 140 CG LEU A 8 4.702 -0.704 -11.937 1.00 34.34 C ATOM 141 CD1 LEU A 8 5.473 0.227 -11.014 1.00 52.02 C ATOM 142 CD2 LEU A 8 4.648 -0.136 -13.347 1.00 63.55 C ATOM 0 H LEU A 8 3.805 -3.546 -10.632 1.00 63.05 H new ATOM 0 HA LEU A 8 3.902 -2.788 -13.391 1.00 70.02 H new ATOM 0 HB2 LEU A 8 5.551 -2.380 -10.913 1.00 14.01 H new ATOM 0 HB3 LEU A 8 6.287 -2.039 -12.466 1.00 14.01 H new ATOM 0 HG LEU A 8 3.682 -0.790 -11.563 1.00 34.34 H new ATOM 0 HD11 LEU A 8 5.010 1.214 -11.022 1.00 52.02 H new ATOM 0 HD12 LEU A 8 5.458 -0.172 -10.000 1.00 52.02 H new ATOM 0 HD13 LEU A 8 6.504 0.308 -11.357 1.00 52.02 H new ATOM 0 HD21 LEU A 8 4.196 0.856 -13.323 1.00 63.55 H new ATOM 0 HD22 LEU A 8 5.658 -0.064 -13.749 1.00 63.55 H new ATOM 0 HD23 LEU A 8 4.051 -0.792 -13.981 1.00 63.55 H new ATOM 154 N CYS A 9 5.802 -5.239 -12.334 1.00 44.53 N ATOM 155 CA CYS A 9 6.680 -6.320 -12.769 1.00 14.15 C ATOM 156 C CYS A 9 6.026 -7.138 -13.878 1.00 2.22 C ATOM 157 O CYS A 9 6.700 -7.864 -14.607 1.00 23.01 O ATOM 158 CB CYS A 9 7.029 -7.227 -11.588 1.00 13.24 C ATOM 159 SG CYS A 9 8.077 -6.443 -10.340 1.00 20.41 S ATOM 0 H CYS A 9 5.520 -5.293 -11.355 1.00 44.53 H new ATOM 0 HA CYS A 9 7.596 -5.877 -13.161 1.00 14.15 H new ATOM 0 HB2 CYS A 9 6.106 -7.560 -11.114 1.00 13.24 H new ATOM 0 HB3 CYS A 9 7.534 -8.117 -11.964 1.00 13.24 H new ATOM 0 HG CYS A 9 7.363 -5.623 -9.627 1.00 20.41 H new ATOM 165 N GLY A 10 4.708 -7.016 -13.998 1.00 54.51 N ATOM 166 CA GLY A 10 3.985 -7.751 -15.019 1.00 55.43 C ATOM 167 C GLY A 10 4.145 -7.139 -16.397 1.00 64.31 C ATOM 168 O GLY A 10 3.620 -7.660 -17.381 1.00 31.42 O ATOM 0 H GLY A 10 4.128 -6.421 -13.406 1.00 54.51 H new ATOM 0 HA2 GLY A 10 4.339 -8.782 -15.039 1.00 55.43 H new ATOM 0 HA3 GLY A 10 2.927 -7.782 -14.759 1.00 55.43 H new ATOM 172 N VAL A 11 4.873 -6.029 -16.469 1.00 20.00 N ATOM 173 CA VAL A 11 5.101 -5.345 -17.736 1.00 62.33 C ATOM 174 C VAL A 11 6.591 -5.232 -18.039 1.00 60.12 C ATOM 175 O VAL A 11 7.011 -5.334 -19.192 1.00 72.30 O ATOM 176 CB VAL A 11 4.481 -3.936 -17.733 1.00 54.51 C ATOM 177 CG1 VAL A 11 4.777 -3.219 -19.042 1.00 12.34 C ATOM 178 CG2 VAL A 11 2.982 -4.014 -17.486 1.00 74.43 C ATOM 0 H VAL A 11 5.315 -5.584 -15.664 1.00 20.00 H new ATOM 0 HA VAL A 11 4.620 -5.944 -18.510 1.00 62.33 H new ATOM 0 HB VAL A 11 4.930 -3.362 -16.922 1.00 54.51 H new ATOM 0 HG11 VAL A 11 4.331 -2.225 -19.021 1.00 12.34 H new ATOM 0 HG12 VAL A 11 5.856 -3.130 -19.172 1.00 12.34 H new ATOM 0 HG13 VAL A 11 4.357 -3.788 -19.872 1.00 12.34 H new ATOM 0 HG21 VAL A 11 2.560 -3.009 -17.487 1.00 74.43 H new ATOM 0 HG22 VAL A 11 2.514 -4.605 -18.273 1.00 74.43 H new ATOM 0 HG23 VAL A 11 2.796 -4.484 -16.520 1.00 74.43 H new ATOM 188 N VAL A 12 7.387 -5.021 -16.996 1.00 2.32 N ATOM 189 CA VAL A 12 8.832 -4.895 -17.149 1.00 74.23 C ATOM 190 C VAL A 12 9.440 -6.181 -17.698 1.00 73.01 C ATOM 191 O VAL A 12 10.458 -6.154 -18.389 1.00 41.24 O ATOM 192 CB VAL A 12 9.510 -4.550 -15.811 1.00 3.24 C ATOM 193 CG1 VAL A 12 9.493 -5.751 -14.878 1.00 2.15 C ATOM 194 CG2 VAL A 12 10.934 -4.066 -16.045 1.00 34.35 C ATOM 0 H VAL A 12 7.056 -4.934 -16.035 1.00 2.32 H new ATOM 0 HA VAL A 12 9.006 -4.083 -17.855 1.00 74.23 H new ATOM 0 HB VAL A 12 8.950 -3.744 -15.337 1.00 3.24 H new ATOM 0 HG11 VAL A 12 9.977 -5.488 -13.937 1.00 2.15 H new ATOM 0 HG12 VAL A 12 8.462 -6.048 -14.685 1.00 2.15 H new ATOM 0 HG13 VAL A 12 10.028 -6.580 -15.342 1.00 2.15 H new ATOM 0 HG21 VAL A 12 11.399 -3.826 -15.089 1.00 34.35 H new ATOM 0 HG22 VAL A 12 11.508 -4.849 -16.541 1.00 34.35 H new ATOM 0 HG23 VAL A 12 10.917 -3.175 -16.673 1.00 34.35 H new ATOM 204 N LYS A 13 8.808 -7.308 -17.386 1.00 44.30 N ATOM 205 CA LYS A 13 9.285 -8.606 -17.849 1.00 11.33 C ATOM 206 C LYS A 13 8.145 -9.421 -18.450 1.00 34.21 C ATOM 207 O LYS A 13 7.903 -10.558 -18.047 1.00 34.03 O ATOM 208 CB LYS A 13 9.925 -9.379 -16.693 1.00 51.43 C ATOM 209 CG LYS A 13 9.061 -9.432 -15.445 1.00 61.01 C ATOM 210 CD LYS A 13 9.463 -10.583 -14.538 1.00 13.01 C ATOM 211 CE LYS A 13 10.606 -10.192 -13.615 1.00 4.14 C ATOM 212 NZ LYS A 13 11.895 -10.064 -14.351 1.00 34.33 N ATOM 0 H LYS A 13 7.964 -7.348 -16.814 1.00 44.30 H new ATOM 0 HA LYS A 13 10.034 -8.436 -18.623 1.00 11.33 H new ATOM 0 HB2 LYS A 13 10.138 -10.396 -17.021 1.00 51.43 H new ATOM 0 HB3 LYS A 13 10.881 -8.918 -16.444 1.00 51.43 H new ATOM 0 HG2 LYS A 13 9.148 -8.491 -14.901 1.00 61.01 H new ATOM 0 HG3 LYS A 13 8.015 -9.540 -15.730 1.00 61.01 H new ATOM 0 HD2 LYS A 13 8.605 -10.896 -13.944 1.00 13.01 H new ATOM 0 HD3 LYS A 13 9.760 -11.439 -15.144 1.00 13.01 H new ATOM 0 HE2 LYS A 13 10.371 -9.246 -13.127 1.00 4.14 H new ATOM 0 HE3 LYS A 13 10.710 -10.940 -12.829 1.00 4.14 H new ATOM 0 HZ1 LYS A 13 12.676 -10.383 -13.742 1.00 34.33 H new ATOM 0 HZ2 LYS A 13 11.864 -10.650 -15.210 1.00 34.33 H new ATOM 0 HZ3 LYS A 13 12.046 -9.070 -14.616 1.00 34.33 H new ATOM 226 N ASN A 14 7.448 -8.833 -19.417 1.00 63.02 N ATOM 227 CA ASN A 14 6.334 -9.506 -20.074 1.00 60.15 C ATOM 228 C ASN A 14 6.657 -9.789 -21.539 1.00 35.04 C ATOM 229 O ASN A 14 6.150 -9.134 -22.449 1.00 41.35 O ATOM 230 CB ASN A 14 5.067 -8.655 -19.975 1.00 54.22 C ATOM 231 CG ASN A 14 3.807 -9.497 -19.926 1.00 34.32 C ATOM 232 OD1 ASN A 14 3.424 -10.000 -18.869 1.00 54.21 O ATOM 233 ND2 ASN A 14 3.156 -9.656 -21.072 1.00 54.33 N ATOM 0 H ASN A 14 7.635 -7.892 -19.763 1.00 63.02 H new ATOM 0 HA ASN A 14 6.166 -10.456 -19.567 1.00 60.15 H new ATOM 0 HB2 ASN A 14 5.120 -8.033 -19.082 1.00 54.22 H new ATOM 0 HB3 ASN A 14 5.017 -7.981 -20.830 1.00 54.22 H new ATOM 0 HD21 ASN A 14 2.302 -10.213 -21.100 1.00 54.33 H new ATOM 0 HD22 ASN A 14 3.510 -9.221 -21.924 1.00 54.33 H new ATOM 240 N PRO A 15 7.519 -10.789 -21.772 1.00 24.12 N ATOM 241 CA PRO A 15 7.928 -11.183 -23.123 1.00 44.14 C ATOM 242 C PRO A 15 6.797 -11.847 -23.901 1.00 1.31 C ATOM 243 O PRO A 15 6.925 -12.115 -25.096 1.00 32.34 O ATOM 244 CB PRO A 15 9.063 -12.180 -22.874 1.00 50.33 C ATOM 245 CG PRO A 15 8.792 -12.731 -21.517 1.00 74.33 C ATOM 246 CD PRO A 15 8.162 -11.613 -20.734 1.00 11.20 C ATOM 0 HA PRO A 15 8.222 -10.324 -23.726 1.00 44.14 H new ATOM 0 HB2 PRO A 15 9.070 -12.968 -23.627 1.00 50.33 H new ATOM 0 HB3 PRO A 15 10.036 -11.691 -22.916 1.00 50.33 H new ATOM 0 HG2 PRO A 15 8.126 -13.592 -21.571 1.00 74.33 H new ATOM 0 HG3 PRO A 15 9.713 -13.069 -21.042 1.00 74.33 H new ATOM 0 HD2 PRO A 15 7.437 -11.987 -20.012 1.00 11.20 H new ATOM 0 HD3 PRO A 15 8.906 -11.046 -20.174 1.00 11.20 H new ATOM 254 N LYS A 16 5.689 -12.109 -23.216 1.00 61.01 N ATOM 255 CA LYS A 16 4.533 -12.740 -23.842 1.00 63.13 C ATOM 256 C LYS A 16 3.970 -11.862 -24.955 1.00 1.22 C ATOM 257 O LYS A 16 3.775 -12.319 -26.081 1.00 61.40 O ATOM 258 CB LYS A 16 3.449 -13.017 -22.798 1.00 42.41 C ATOM 259 CG LYS A 16 3.995 -13.525 -21.475 1.00 11.54 C ATOM 260 CD LYS A 16 2.928 -14.252 -20.674 1.00 13.53 C ATOM 261 CE LYS A 16 3.468 -15.534 -20.060 1.00 5.23 C ATOM 262 NZ LYS A 16 4.302 -15.264 -18.855 1.00 53.45 N ATOM 0 H LYS A 16 5.567 -11.894 -22.226 1.00 61.01 H new ATOM 0 HA LYS A 16 4.858 -13.685 -24.278 1.00 63.13 H new ATOM 0 HB2 LYS A 16 2.884 -12.102 -22.621 1.00 42.41 H new ATOM 0 HB3 LYS A 16 2.749 -13.751 -23.199 1.00 42.41 H new ATOM 0 HG2 LYS A 16 4.833 -14.197 -21.660 1.00 11.54 H new ATOM 0 HG3 LYS A 16 4.380 -12.687 -20.894 1.00 11.54 H new ATOM 0 HD2 LYS A 16 2.555 -13.598 -19.885 1.00 13.53 H new ATOM 0 HD3 LYS A 16 2.082 -14.485 -21.321 1.00 13.53 H new ATOM 0 HE2 LYS A 16 2.637 -16.185 -19.788 1.00 5.23 H new ATOM 0 HE3 LYS A 16 4.062 -16.069 -20.801 1.00 5.23 H new ATOM 0 HZ1 LYS A 16 4.651 -16.163 -18.466 1.00 53.45 H new ATOM 0 HZ2 LYS A 16 5.109 -14.664 -19.119 1.00 53.45 H new ATOM 0 HZ3 LYS A 16 3.728 -14.776 -18.138 1.00 53.45 H new ATOM 276 N ARG A 17 3.712 -10.599 -24.632 1.00 41.32 N ATOM 277 CA ARG A 17 3.172 -9.657 -25.605 1.00 12.41 C ATOM 278 C ARG A 17 3.875 -8.307 -25.503 1.00 44.51 C ATOM 279 O ARG A 17 3.433 -7.319 -26.090 1.00 60.15 O ATOM 280 CB ARG A 17 1.668 -9.477 -25.392 1.00 34.33 C ATOM 281 CG ARG A 17 0.887 -9.293 -26.683 1.00 21.21 C ATOM 282 CD ARG A 17 0.609 -7.824 -26.961 1.00 72.42 C ATOM 283 NE ARG A 17 -0.680 -7.626 -27.618 1.00 35.32 N ATOM 284 CZ ARG A 17 -1.152 -6.435 -27.967 1.00 40.50 C ATOM 285 NH1 ARG A 17 -0.443 -5.341 -27.724 1.00 55.50 N ATOM 286 NH2 ARG A 17 -2.334 -6.336 -28.561 1.00 53.52 N ATOM 0 H ARG A 17 3.868 -10.205 -23.704 1.00 41.32 H new ATOM 0 HA ARG A 17 3.345 -10.064 -26.601 1.00 12.41 H new ATOM 0 HB2 ARG A 17 1.278 -10.346 -24.862 1.00 34.33 H new ATOM 0 HB3 ARG A 17 1.502 -8.612 -24.750 1.00 34.33 H new ATOM 0 HG2 ARG A 17 1.448 -9.722 -27.513 1.00 21.21 H new ATOM 0 HG3 ARG A 17 -0.055 -9.837 -26.620 1.00 21.21 H new ATOM 0 HD2 ARG A 17 0.627 -7.268 -26.024 1.00 72.42 H new ATOM 0 HD3 ARG A 17 1.402 -7.417 -27.589 1.00 72.42 H new ATOM 0 HE ARG A 17 -1.249 -8.448 -27.820 1.00 35.32 H new ATOM 0 HH11 ARG A 17 0.467 -5.414 -27.268 1.00 55.50 H new ATOM 0 HH12 ARG A 17 -0.807 -4.427 -27.993 1.00 55.50 H new ATOM 0 HH21 ARG A 17 -2.882 -7.175 -28.750 1.00 53.52 H new ATOM 0 HH22 ARG A 17 -2.695 -5.420 -28.828 1.00 53.52 H new ATOM 300 N ARG A 18 4.972 -8.272 -24.754 1.00 4.32 N ATOM 301 CA ARG A 18 5.736 -7.043 -24.574 1.00 11.14 C ATOM 302 C ARG A 18 7.235 -7.321 -24.630 1.00 22.25 C ATOM 303 O ARG A 18 7.659 -8.461 -24.825 1.00 52.44 O ATOM 304 CB ARG A 18 5.378 -6.386 -23.239 1.00 51.24 C ATOM 305 CG ARG A 18 4.465 -5.179 -23.381 1.00 13.14 C ATOM 306 CD ARG A 18 4.401 -4.375 -22.091 1.00 74.03 C ATOM 307 NE ARG A 18 5.260 -3.195 -22.139 1.00 21.34 N ATOM 308 CZ ARG A 18 4.983 -2.113 -22.857 1.00 2.53 C ATOM 309 NH1 ARG A 18 3.876 -2.060 -23.583 1.00 74.44 N ATOM 310 NH2 ARG A 18 5.815 -1.079 -22.848 1.00 41.22 N ATOM 0 H ARG A 18 5.352 -9.081 -24.262 1.00 4.32 H new ATOM 0 HA ARG A 18 5.480 -6.363 -25.387 1.00 11.14 H new ATOM 0 HB2 ARG A 18 4.894 -7.124 -22.599 1.00 51.24 H new ATOM 0 HB3 ARG A 18 6.296 -6.080 -22.736 1.00 51.24 H new ATOM 0 HG2 ARG A 18 4.824 -4.543 -24.190 1.00 13.14 H new ATOM 0 HG3 ARG A 18 3.463 -5.509 -23.655 1.00 13.14 H new ATOM 0 HD2 ARG A 18 3.372 -4.067 -21.906 1.00 74.03 H new ATOM 0 HD3 ARG A 18 4.700 -5.007 -21.255 1.00 74.03 H new ATOM 0 HE ARG A 18 6.120 -3.202 -21.591 1.00 21.34 H new ATOM 0 HH11 ARG A 18 3.233 -2.852 -23.592 1.00 74.44 H new ATOM 0 HH12 ARG A 18 3.666 -1.227 -24.133 1.00 74.44 H new ATOM 0 HH21 ARG A 18 6.668 -1.115 -22.289 1.00 41.22 H new ATOM 0 HH22 ARG A 18 5.602 -0.248 -23.400 1.00 41.22 H new ATOM 324 N PHE A 19 8.033 -6.273 -24.457 1.00 3.21 N ATOM 325 CA PHE A 19 9.485 -6.404 -24.489 1.00 43.32 C ATOM 326 C PHE A 19 10.103 -5.941 -23.173 1.00 35.14 C ATOM 327 O PHE A 19 9.746 -4.888 -22.644 1.00 44.32 O ATOM 328 CB PHE A 19 10.066 -5.594 -25.650 1.00 51.32 C ATOM 329 CG PHE A 19 9.614 -6.072 -27.000 1.00 71.32 C ATOM 330 CD1 PHE A 19 9.924 -7.350 -27.436 1.00 64.35 C ATOM 331 CD2 PHE A 19 8.878 -5.245 -27.833 1.00 1.43 C ATOM 332 CE1 PHE A 19 9.510 -7.793 -28.679 1.00 3.24 C ATOM 333 CE2 PHE A 19 8.461 -5.682 -29.076 1.00 12.31 C ATOM 334 CZ PHE A 19 8.777 -6.958 -29.499 1.00 14.13 C ATOM 0 H PHE A 19 7.699 -5.323 -24.293 1.00 3.21 H new ATOM 0 HA PHE A 19 9.726 -7.457 -24.633 1.00 43.32 H new ATOM 0 HB2 PHE A 19 9.783 -4.548 -25.530 1.00 51.32 H new ATOM 0 HB3 PHE A 19 11.154 -5.637 -25.604 1.00 51.32 H new ATOM 0 HD1 PHE A 19 10.495 -8.008 -26.798 1.00 64.35 H new ATOM 0 HD2 PHE A 19 8.627 -4.246 -27.507 1.00 1.43 H new ATOM 0 HE1 PHE A 19 9.760 -8.791 -29.008 1.00 3.24 H new ATOM 0 HE2 PHE A 19 7.889 -5.026 -29.716 1.00 12.31 H new ATOM 0 HZ PHE A 19 8.451 -7.302 -30.469 1.00 14.13 H new ATOM 344 N ARG A 20 11.029 -6.737 -22.649 1.00 1.24 N ATOM 345 CA ARG A 20 11.695 -6.411 -21.393 1.00 51.32 C ATOM 346 C ARG A 20 12.458 -5.094 -21.509 1.00 30.35 C ATOM 347 O ARG A 20 12.988 -4.762 -22.569 1.00 73.52 O ATOM 348 CB ARG A 20 12.653 -7.534 -20.993 1.00 33.35 C ATOM 349 CG ARG A 20 13.630 -7.922 -22.090 1.00 41.30 C ATOM 350 CD ARG A 20 13.621 -9.422 -22.341 1.00 15.45 C ATOM 351 NE ARG A 20 14.685 -10.105 -21.611 1.00 62.20 N ATOM 352 CZ ARG A 20 15.944 -10.165 -22.032 1.00 74.14 C ATOM 353 NH1 ARG A 20 16.293 -9.585 -23.172 1.00 52.03 N ATOM 354 NH2 ARG A 20 16.856 -10.806 -21.313 1.00 13.14 N ATOM 0 H ARG A 20 11.335 -7.612 -23.074 1.00 1.24 H new ATOM 0 HA ARG A 20 10.931 -6.303 -20.623 1.00 51.32 H new ATOM 0 HB2 ARG A 20 13.214 -7.224 -20.111 1.00 33.35 H new ATOM 0 HB3 ARG A 20 12.072 -8.411 -20.709 1.00 33.35 H new ATOM 0 HG2 ARG A 20 13.373 -7.397 -23.010 1.00 41.30 H new ATOM 0 HG3 ARG A 20 14.635 -7.605 -21.812 1.00 41.30 H new ATOM 0 HD2 ARG A 20 12.656 -9.833 -22.045 1.00 15.45 H new ATOM 0 HD3 ARG A 20 13.734 -9.612 -23.408 1.00 15.45 H new ATOM 0 HE ARG A 20 14.449 -10.561 -20.730 1.00 62.20 H new ATOM 0 HH11 ARG A 20 15.595 -9.091 -23.728 1.00 52.03 H new ATOM 0 HH12 ARG A 20 17.260 -9.632 -23.493 1.00 52.03 H new ATOM 0 HH21 ARG A 20 16.591 -11.254 -20.436 1.00 13.14 H new ATOM 0 HH22 ARG A 20 17.822 -10.851 -21.638 1.00 13.14 H new ATOM 368 N PHE A 21 12.509 -4.348 -20.410 1.00 42.02 N ATOM 369 CA PHE A 21 13.206 -3.067 -20.388 1.00 72.00 C ATOM 370 C PHE A 21 14.648 -3.240 -19.920 1.00 32.11 C ATOM 371 O PHE A 21 15.587 -3.127 -20.708 1.00 61.03 O ATOM 372 CB PHE A 21 12.476 -2.081 -19.474 1.00 32.24 C ATOM 373 CG PHE A 21 11.007 -1.966 -19.767 1.00 43.23 C ATOM 374 CD1 PHE A 21 10.549 -1.934 -21.075 1.00 22.13 C ATOM 375 CD2 PHE A 21 10.085 -1.890 -18.736 1.00 51.43 C ATOM 376 CE1 PHE A 21 9.199 -1.827 -21.348 1.00 34.15 C ATOM 377 CE2 PHE A 21 8.733 -1.783 -19.003 1.00 72.11 C ATOM 378 CZ PHE A 21 8.289 -1.753 -20.311 1.00 2.14 C ATOM 0 H PHE A 21 12.076 -4.608 -19.524 1.00 42.02 H new ATOM 0 HA PHE A 21 13.217 -2.671 -21.403 1.00 72.00 H new ATOM 0 HB2 PHE A 21 12.608 -2.392 -18.438 1.00 32.24 H new ATOM 0 HB3 PHE A 21 12.936 -1.098 -19.573 1.00 32.24 H new ATOM 0 HD1 PHE A 21 11.255 -1.993 -21.890 1.00 22.13 H new ATOM 0 HD2 PHE A 21 10.426 -1.915 -17.712 1.00 51.43 H new ATOM 0 HE1 PHE A 21 8.855 -1.801 -22.371 1.00 34.15 H new ATOM 0 HE2 PHE A 21 8.025 -1.723 -18.190 1.00 72.11 H new ATOM 0 HZ PHE A 21 7.233 -1.672 -20.522 1.00 2.14 H new ATOM 388 N THR A 22 14.816 -3.515 -18.630 1.00 61.01 N ATOM 389 CA THR A 22 16.142 -3.702 -18.055 1.00 62.03 C ATOM 390 C THR A 22 17.153 -2.750 -18.684 1.00 3.02 C ATOM 391 O THR A 22 18.277 -3.142 -18.998 1.00 13.21 O ATOM 392 CB THR A 22 16.635 -5.150 -18.238 1.00 72.05 C ATOM 393 OG1 THR A 22 17.919 -5.312 -17.627 1.00 4.51 O ATOM 394 CG2 THR A 22 16.721 -5.510 -19.714 1.00 42.51 C ATOM 0 H THR A 22 14.050 -3.613 -17.964 1.00 61.01 H new ATOM 0 HA THR A 22 16.058 -3.487 -16.990 1.00 62.03 H new ATOM 0 HB THR A 22 15.919 -5.817 -17.758 1.00 72.05 H new ATOM 0 HG1 THR A 22 18.494 -4.556 -17.869 1.00 4.51 H new ATOM 0 HG21 THR A 22 17.071 -6.537 -19.818 1.00 42.51 H new ATOM 0 HG22 THR A 22 15.735 -5.415 -20.170 1.00 42.51 H new ATOM 0 HG23 THR A 22 17.418 -4.837 -20.213 1.00 42.51 H new ATOM 402 N ALA A 23 16.747 -1.498 -18.864 1.00 0.51 N ATOM 403 CA ALA A 23 17.619 -0.489 -19.453 1.00 1.24 C ATOM 404 C ALA A 23 18.992 -0.495 -18.789 1.00 62.42 C ATOM 405 O ALA A 23 20.008 -0.257 -19.441 1.00 52.30 O ATOM 406 CB ALA A 23 16.983 0.889 -19.340 1.00 63.05 C ATOM 0 H ALA A 23 15.819 -1.158 -18.610 1.00 0.51 H new ATOM 0 HA ALA A 23 17.753 -0.731 -20.507 1.00 1.24 H new ATOM 0 HB1 ALA A 23 17.645 1.633 -19.784 1.00 63.05 H new ATOM 0 HB2 ALA A 23 16.028 0.893 -19.866 1.00 63.05 H new ATOM 0 HB3 ALA A 23 16.820 1.129 -18.289 1.00 63.05 H new ATOM 412 N ASN A 24 19.015 -0.770 -17.489 1.00 12.21 N ATOM 413 CA ASN A 24 20.264 -0.806 -16.737 1.00 32.01 C ATOM 414 C ASN A 24 20.865 -2.208 -16.749 1.00 22.04 C ATOM 415 O ASN A 24 20.182 -3.186 -17.057 1.00 5.15 O ATOM 416 CB ASN A 24 20.029 -0.352 -15.295 1.00 53.30 C ATOM 417 CG ASN A 24 19.225 -1.359 -14.495 1.00 43.02 C ATOM 418 OD1 ASN A 24 18.007 -1.456 -14.643 1.00 11.10 O ATOM 419 ND2 ASN A 24 19.906 -2.115 -13.642 1.00 2.12 N ATOM 0 H ASN A 24 18.183 -0.971 -16.934 1.00 12.21 H new ATOM 0 HA ASN A 24 20.967 -0.124 -17.215 1.00 32.01 H new ATOM 0 HB2 ASN A 24 20.990 -0.189 -14.807 1.00 53.30 H new ATOM 0 HB3 ASN A 24 19.507 0.605 -15.299 1.00 53.30 H new ATOM 0 HD21 ASN A 24 19.420 -2.811 -13.077 1.00 2.12 H new ATOM 0 HD22 ASN A 24 20.916 -2.000 -13.552 1.00 2.12 H new ATOM 426 N LEU A 25 22.147 -2.299 -16.411 1.00 13.25 N ATOM 427 CA LEU A 25 22.841 -3.581 -16.381 1.00 22.51 C ATOM 428 C LEU A 25 22.985 -4.090 -14.950 1.00 43.20 C ATOM 429 O LEU A 25 22.641 -5.233 -14.649 1.00 52.50 O ATOM 430 CB LEU A 25 24.220 -3.452 -17.030 1.00 4.14 C ATOM 431 CG LEU A 25 24.240 -2.923 -18.464 1.00 65.12 C ATOM 432 CD1 LEU A 25 25.629 -2.420 -18.828 1.00 73.24 C ATOM 433 CD2 LEU A 25 23.790 -4.003 -19.437 1.00 63.31 C ATOM 0 H LEU A 25 22.726 -1.500 -16.154 1.00 13.25 H new ATOM 0 HA LEU A 25 22.247 -4.301 -16.944 1.00 22.51 H new ATOM 0 HB2 LEU A 25 24.830 -2.793 -16.412 1.00 4.14 H new ATOM 0 HB3 LEU A 25 24.698 -4.432 -17.019 1.00 4.14 H new ATOM 0 HG LEU A 25 23.544 -2.087 -18.533 1.00 65.12 H new ATOM 0 HD11 LEU A 25 25.624 -2.047 -19.852 1.00 73.24 H new ATOM 0 HD12 LEU A 25 25.914 -1.615 -18.150 1.00 73.24 H new ATOM 0 HD13 LEU A 25 26.346 -3.237 -18.743 1.00 73.24 H new ATOM 0 HD21 LEU A 25 23.810 -3.609 -20.453 1.00 63.31 H new ATOM 0 HD22 LEU A 25 24.461 -4.859 -19.366 1.00 63.31 H new ATOM 0 HD23 LEU A 25 22.776 -4.316 -19.190 1.00 63.31 H new ATOM 445 N SER A 26 23.495 -3.232 -14.071 1.00 74.34 N ATOM 446 CA SER A 26 23.686 -3.595 -12.672 1.00 13.10 C ATOM 447 C SER A 26 23.596 -2.364 -11.775 1.00 22.22 C ATOM 448 O SER A 26 24.017 -1.274 -12.157 1.00 2.42 O ATOM 449 CB SER A 26 25.039 -4.282 -12.481 1.00 45.44 C ATOM 450 OG SER A 26 25.016 -5.604 -12.989 1.00 65.24 O ATOM 0 H SER A 26 23.783 -2.281 -14.303 1.00 74.34 H new ATOM 0 HA SER A 26 22.893 -4.288 -12.390 1.00 13.10 H new ATOM 0 HB2 SER A 26 25.816 -3.708 -12.986 1.00 45.44 H new ATOM 0 HB3 SER A 26 25.295 -4.301 -11.422 1.00 45.44 H new ATOM 0 HG SER A 26 24.190 -5.745 -13.497 1.00 65.24 H new TER 456 SER A 26