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+ 172:sc= -0.157 (180deg=-0.182) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0309 X(o=-0.031,f=-0.17) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00468) USER MOD Single : A 14 ASN : amide:sc= -2.97 K(o=-3,f=-0.67) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 33:sc= 0.362 USER MOD Single : A 24 ASN : amide:sc= -0.0379 X(o=-0.038,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.534 0.779 -1.124 1.00 61.55 N ATOM 2 CA VAL A 1 0.492 1.167 -2.084 1.00 45.05 C ATOM 3 C VAL A 1 1.107 -0.056 -2.757 1.00 52.51 C ATOM 4 O VAL A 1 2.028 0.064 -3.566 1.00 3.44 O ATOM 5 CB VAL A 1 1.610 1.985 -1.411 1.00 24.22 C ATOM 6 CG1 VAL A 1 2.460 1.094 -0.518 1.00 64.52 C ATOM 7 CG2 VAL A 1 2.468 2.678 -2.459 1.00 24.43 C ATOM 0 H1 VAL A 1 -0.839 1.615 -0.585 1.00 61.55 H new ATOM 0 H2 VAL A 1 -1.349 0.377 -1.630 1.00 61.55 H new ATOM 0 H3 VAL A 1 -0.147 0.068 -0.471 1.00 61.55 H new ATOM 0 HA VAL A 1 0.003 1.785 -2.837 1.00 45.05 H new ATOM 0 HB VAL A 1 1.150 2.751 -0.787 1.00 24.22 H new ATOM 0 HG11 VAL A 1 3.245 1.689 -0.051 1.00 64.52 H new ATOM 0 HG12 VAL A 1 1.833 0.650 0.255 1.00 64.52 H new ATOM 0 HG13 VAL A 1 2.912 0.304 -1.117 1.00 64.52 H new ATOM 0 HG21 VAL A 1 3.253 3.251 -1.966 1.00 24.43 H new ATOM 0 HG22 VAL A 1 2.920 1.931 -3.111 1.00 24.43 H new ATOM 0 HG23 VAL A 1 1.847 3.349 -3.052 1.00 24.43 H new ATOM 17 N LEU A 2 0.591 -1.232 -2.418 1.00 52.25 N ATOM 18 CA LEU A 2 1.088 -2.479 -2.990 1.00 41.50 C ATOM 19 C LEU A 2 0.447 -2.749 -4.347 1.00 50.04 C ATOM 20 O LEU A 2 1.001 -3.475 -5.172 1.00 30.10 O ATOM 21 CB LEU A 2 0.810 -3.645 -2.040 1.00 53.23 C ATOM 22 CG LEU A 2 1.809 -4.801 -2.086 1.00 5.12 C ATOM 23 CD1 LEU A 2 1.817 -5.553 -0.764 1.00 14.21 C ATOM 24 CD2 LEU A 2 1.484 -5.743 -3.236 1.00 14.24 C ATOM 0 H LEU A 2 -0.171 -1.349 -1.750 1.00 52.25 H new ATOM 0 HA LEU A 2 2.165 -2.382 -3.131 1.00 41.50 H new ATOM 0 HB2 LEU A 2 0.779 -3.258 -1.021 1.00 53.23 H new ATOM 0 HB3 LEU A 2 -0.182 -4.039 -2.261 1.00 53.23 H new ATOM 0 HG LEU A 2 2.804 -4.389 -2.252 1.00 5.12 H new ATOM 0 HD11 LEU A 2 2.534 -6.372 -0.816 1.00 14.21 H new ATOM 0 HD12 LEU A 2 2.100 -4.873 0.040 1.00 14.21 H new ATOM 0 HD13 LEU A 2 0.822 -5.953 -0.567 1.00 14.21 H new ATOM 0 HD21 LEU A 2 2.206 -6.560 -3.253 1.00 14.24 H new ATOM 0 HD22 LEU A 2 0.481 -6.148 -3.102 1.00 14.24 H new ATOM 0 HD23 LEU A 2 1.532 -5.197 -4.178 1.00 14.24 H new ATOM 36 N GLU A 3 -0.723 -2.158 -4.572 1.00 65.12 N ATOM 37 CA GLU A 3 -1.438 -2.335 -5.831 1.00 4.03 C ATOM 38 C GLU A 3 -0.565 -1.926 -7.014 1.00 73.22 C ATOM 39 O GLU A 3 -0.788 -2.361 -8.144 1.00 61.51 O ATOM 40 CB GLU A 3 -2.730 -1.515 -5.828 1.00 64.42 C ATOM 41 CG GLU A 3 -3.967 -2.330 -5.491 1.00 22.42 C ATOM 42 CD GLU A 3 -4.446 -2.103 -4.070 1.00 41.43 C ATOM 43 OE1 GLU A 3 -3.977 -2.821 -3.163 1.00 74.31 O ATOM 44 OE2 GLU A 3 -5.290 -1.205 -3.866 1.00 43.33 O ATOM 0 H GLU A 3 -1.195 -1.553 -3.900 1.00 65.12 H new ATOM 0 HA GLU A 3 -1.687 -3.391 -5.934 1.00 4.03 H new ATOM 0 HB2 GLU A 3 -2.633 -0.703 -5.108 1.00 64.42 H new ATOM 0 HB3 GLU A 3 -2.862 -1.058 -6.809 1.00 64.42 H new ATOM 0 HG2 GLU A 3 -4.767 -2.073 -6.185 1.00 22.42 H new ATOM 0 HG3 GLU A 3 -3.750 -3.389 -5.632 1.00 22.42 H new ATOM 51 N LYS A 4 0.429 -1.086 -6.747 1.00 32.24 N ATOM 52 CA LYS A 4 1.336 -0.618 -7.787 1.00 43.31 C ATOM 53 C LYS A 4 2.547 -1.538 -7.908 1.00 1.53 C ATOM 54 O LYS A 4 3.102 -1.709 -8.993 1.00 61.10 O ATOM 55 CB LYS A 4 1.796 0.811 -7.487 1.00 34.13 C ATOM 56 CG LYS A 4 0.746 1.865 -7.796 1.00 25.22 C ATOM 57 CD LYS A 4 0.556 2.040 -9.293 1.00 45.31 C ATOM 58 CE LYS A 4 1.627 2.942 -9.889 1.00 14.33 C ATOM 59 NZ LYS A 4 1.234 4.378 -9.837 1.00 31.21 N ATOM 0 H LYS A 4 0.627 -0.715 -5.818 1.00 32.24 H new ATOM 0 HA LYS A 4 0.798 -0.629 -8.735 1.00 43.31 H new ATOM 0 HB2 LYS A 4 2.071 0.882 -6.435 1.00 34.13 H new ATOM 0 HB3 LYS A 4 2.694 1.024 -8.067 1.00 34.13 H new ATOM 0 HG2 LYS A 4 -0.202 1.581 -7.339 1.00 25.22 H new ATOM 0 HG3 LYS A 4 1.042 2.816 -7.352 1.00 25.22 H new ATOM 0 HD2 LYS A 4 0.586 1.066 -9.781 1.00 45.31 H new ATOM 0 HD3 LYS A 4 -0.429 2.464 -9.489 1.00 45.31 H new ATOM 0 HE2 LYS A 4 2.563 2.802 -9.348 1.00 14.33 H new ATOM 0 HE3 LYS A 4 1.811 2.653 -10.924 1.00 14.33 H new ATOM 0 HZ1 LYS A 4 1.989 4.960 -10.252 1.00 31.21 H new ATOM 0 HZ2 LYS A 4 0.355 4.517 -10.375 1.00 31.21 H new ATOM 0 HZ3 LYS A 4 1.083 4.661 -8.848 1.00 31.21 H new ATOM 73 N TRP A 5 2.950 -2.127 -6.788 1.00 1.11 N ATOM 74 CA TRP A 5 4.095 -3.031 -6.769 1.00 53.42 C ATOM 75 C TRP A 5 3.696 -4.424 -7.243 1.00 40.12 C ATOM 76 O TRP A 5 4.539 -5.203 -7.689 1.00 0.24 O ATOM 77 CB TRP A 5 4.687 -3.108 -5.361 1.00 51.31 C ATOM 78 CG TRP A 5 4.876 -1.765 -4.722 1.00 63.11 C ATOM 79 CD1 TRP A 5 4.521 -1.404 -3.454 1.00 40.30 C ATOM 80 CD2 TRP A 5 5.465 -0.606 -5.322 1.00 54.10 C ATOM 81 NE1 TRP A 5 4.853 -0.089 -3.229 1.00 60.34 N ATOM 82 CE2 TRP A 5 5.434 0.422 -4.360 1.00 11.24 C ATOM 83 CE3 TRP A 5 6.016 -0.337 -6.578 1.00 10.24 C ATOM 84 CZ2 TRP A 5 5.932 1.697 -4.616 1.00 64.41 C ATOM 85 CZ3 TRP A 5 6.510 0.929 -6.831 1.00 21.33 C ATOM 86 CH2 TRP A 5 6.466 1.932 -5.854 1.00 5.42 C ATOM 0 H TRP A 5 2.501 -1.995 -5.881 1.00 1.11 H new ATOM 0 HA TRP A 5 4.849 -2.637 -7.451 1.00 53.42 H new ATOM 0 HB2 TRP A 5 4.033 -3.713 -4.732 1.00 51.31 H new ATOM 0 HB3 TRP A 5 5.648 -3.619 -5.406 1.00 51.31 H new ATOM 0 HD1 TRP A 5 4.049 -2.056 -2.734 1.00 40.30 H new ATOM 0 HE1 TRP A 5 4.693 0.423 -2.361 1.00 60.34 H new ATOM 0 HE3 TRP A 5 6.055 -1.104 -7.337 1.00 10.24 H new ATOM 0 HZ2 TRP A 5 5.898 2.472 -3.865 1.00 64.41 H new ATOM 0 HZ3 TRP A 5 6.937 1.149 -7.798 1.00 21.33 H new ATOM 0 HH2 TRP A 5 6.862 2.911 -6.082 1.00 5.42 H new ATOM 97 N ARG A 6 2.407 -4.731 -7.145 1.00 33.31 N ATOM 98 CA ARG A 6 1.897 -6.032 -7.563 1.00 44.32 C ATOM 99 C ARG A 6 1.630 -6.053 -9.065 1.00 62.44 C ATOM 100 O ARG A 6 1.533 -7.119 -9.673 1.00 15.40 O ATOM 101 CB ARG A 6 0.615 -6.370 -6.801 1.00 53.13 C ATOM 102 CG ARG A 6 0.504 -7.836 -6.416 1.00 11.01 C ATOM 103 CD ARG A 6 -0.826 -8.136 -5.742 1.00 2.34 C ATOM 104 NE ARG A 6 -0.812 -7.784 -4.324 1.00 72.12 N ATOM 105 CZ ARG A 6 -0.225 -8.523 -3.389 1.00 42.24 C ATOM 106 NH1 ARG A 6 0.394 -9.648 -3.720 1.00 41.44 N ATOM 107 NH2 ARG A 6 -0.255 -8.136 -2.120 1.00 73.33 N ATOM 0 H ARG A 6 1.696 -4.097 -6.780 1.00 33.31 H new ATOM 0 HA ARG A 6 2.654 -6.782 -7.335 1.00 44.32 H new ATOM 0 HB2 ARG A 6 0.568 -5.761 -5.898 1.00 53.13 H new ATOM 0 HB3 ARG A 6 -0.244 -6.098 -7.414 1.00 53.13 H new ATOM 0 HG2 ARG A 6 0.610 -8.456 -7.306 1.00 11.01 H new ATOM 0 HG3 ARG A 6 1.321 -8.100 -5.745 1.00 11.01 H new ATOM 0 HD2 ARG A 6 -1.620 -7.584 -6.245 1.00 2.34 H new ATOM 0 HD3 ARG A 6 -1.057 -9.196 -5.850 1.00 2.34 H new ATOM 0 HE ARG A 6 -1.278 -6.924 -4.036 1.00 72.12 H new ATOM 0 HH11 ARG A 6 0.420 -9.948 -4.695 1.00 41.44 H new ATOM 0 HH12 ARG A 6 0.844 -10.213 -3.000 1.00 41.44 H new ATOM 0 HH21 ARG A 6 -0.729 -7.271 -1.862 1.00 73.33 H new ATOM 0 HH22 ARG A 6 0.196 -8.704 -1.403 1.00 73.33 H new ATOM 121 N ASN A 7 1.512 -4.869 -9.657 1.00 65.35 N ATOM 122 CA ASN A 7 1.255 -4.752 -11.088 1.00 64.43 C ATOM 123 C ASN A 7 2.552 -4.516 -11.856 1.00 61.15 C ATOM 124 O ASN A 7 2.641 -4.805 -13.051 1.00 31.05 O ATOM 125 CB ASN A 7 0.274 -3.611 -11.359 1.00 55.34 C ATOM 126 CG ASN A 7 -1.136 -4.109 -11.612 1.00 55.53 C ATOM 127 OD1 ASN A 7 -1.354 -4.999 -12.434 1.00 52.23 O ATOM 128 ND2 ASN A 7 -2.102 -3.534 -10.905 1.00 33.01 N ATOM 0 H ASN A 7 1.590 -3.977 -9.168 1.00 65.35 H new ATOM 0 HA ASN A 7 0.816 -5.689 -11.431 1.00 64.43 H new ATOM 0 HB2 ASN A 7 0.269 -2.930 -10.508 1.00 55.34 H new ATOM 0 HB3 ASN A 7 0.615 -3.040 -12.222 1.00 55.34 H new ATOM 0 HD21 ASN A 7 -3.071 -3.827 -11.033 1.00 33.01 H new ATOM 0 HD22 ASN A 7 -1.875 -2.800 -10.234 1.00 33.01 H new ATOM 135 N LEU A 8 3.556 -3.990 -11.164 1.00 10.43 N ATOM 136 CA LEU A 8 4.849 -3.715 -11.780 1.00 4.32 C ATOM 137 C LEU A 8 5.533 -5.008 -12.212 1.00 75.12 C ATOM 138 O LEU A 8 5.994 -5.128 -13.348 1.00 21.42 O ATOM 139 CB LEU A 8 5.748 -2.951 -10.806 1.00 3.21 C ATOM 140 CG LEU A 8 6.160 -1.543 -11.237 1.00 4.34 C ATOM 141 CD1 LEU A 8 4.936 -0.711 -11.584 1.00 53.21 C ATOM 142 CD2 LEU A 8 6.973 -0.867 -10.142 1.00 45.22 C ATOM 0 H LEU A 8 3.500 -3.745 -10.175 1.00 10.43 H new ATOM 0 HA LEU A 8 4.678 -3.102 -12.665 1.00 4.32 H new ATOM 0 HB2 LEU A 8 5.234 -2.880 -9.848 1.00 3.21 H new ATOM 0 HB3 LEU A 8 6.652 -3.538 -10.640 1.00 3.21 H new ATOM 0 HG LEU A 8 6.783 -1.624 -12.128 1.00 4.34 H new ATOM 0 HD11 LEU A 8 5.249 0.288 -11.888 1.00 53.21 H new ATOM 0 HD12 LEU A 8 4.393 -1.186 -12.401 1.00 53.21 H new ATOM 0 HD13 LEU A 8 4.287 -0.637 -10.712 1.00 53.21 H new ATOM 0 HD21 LEU A 8 7.258 0.134 -10.466 1.00 45.22 H new ATOM 0 HD22 LEU A 8 6.374 -0.798 -9.234 1.00 45.22 H new ATOM 0 HD23 LEU A 8 7.870 -1.452 -9.941 1.00 45.22 H new ATOM 154 N CYS A 9 5.591 -5.973 -11.301 1.00 63.13 N ATOM 155 CA CYS A 9 6.217 -7.259 -11.589 1.00 32.11 C ATOM 156 C CYS A 9 5.514 -7.958 -12.748 1.00 21.31 C ATOM 157 O CYS A 9 6.077 -8.850 -13.382 1.00 1.22 O ATOM 158 CB CYS A 9 6.190 -8.152 -10.347 1.00 41.42 C ATOM 159 SG CYS A 9 7.284 -7.600 -9.018 1.00 3.33 S ATOM 0 H CYS A 9 5.213 -5.890 -10.357 1.00 63.13 H new ATOM 0 HA CYS A 9 7.253 -7.076 -11.874 1.00 32.11 H new ATOM 0 HB2 CYS A 9 5.169 -8.198 -9.968 1.00 41.42 H new ATOM 0 HB3 CYS A 9 6.469 -9.166 -10.635 1.00 41.42 H new ATOM 0 HG CYS A 9 7.190 -8.417 -8.011 1.00 3.33 H new ATOM 165 N GLY A 10 4.279 -7.548 -13.019 1.00 35.15 N ATOM 166 CA GLY A 10 3.518 -8.147 -14.100 1.00 22.12 C ATOM 167 C GLY A 10 3.949 -7.640 -15.462 1.00 11.22 C ATOM 168 O GLY A 10 3.418 -8.066 -16.488 1.00 23.54 O ATOM 0 H GLY A 10 3.791 -6.811 -12.509 1.00 35.15 H new ATOM 0 HA2 GLY A 10 3.634 -9.230 -14.065 1.00 22.12 H new ATOM 0 HA3 GLY A 10 2.459 -7.935 -13.955 1.00 22.12 H new ATOM 172 N VAL A 11 4.913 -6.725 -15.473 1.00 40.21 N ATOM 173 CA VAL A 11 5.415 -6.158 -16.719 1.00 75.14 C ATOM 174 C VAL A 11 6.908 -6.420 -16.880 1.00 52.24 C ATOM 175 O VAL A 11 7.398 -6.617 -17.992 1.00 42.03 O ATOM 176 CB VAL A 11 5.160 -4.641 -16.788 1.00 42.52 C ATOM 177 CG1 VAL A 11 5.816 -4.045 -18.024 1.00 42.44 C ATOM 178 CG2 VAL A 11 3.667 -4.350 -16.774 1.00 41.13 C ATOM 0 H VAL A 11 5.362 -6.360 -14.633 1.00 40.21 H new ATOM 0 HA VAL A 11 4.874 -6.647 -17.530 1.00 75.14 H new ATOM 0 HB VAL A 11 5.606 -4.175 -15.909 1.00 42.52 H new ATOM 0 HG11 VAL A 11 5.625 -2.972 -18.056 1.00 42.44 H new ATOM 0 HG12 VAL A 11 6.891 -4.221 -17.986 1.00 42.44 H new ATOM 0 HG13 VAL A 11 5.403 -4.514 -18.917 1.00 42.44 H new ATOM 0 HG21 VAL A 11 3.506 -3.273 -16.823 1.00 41.13 H new ATOM 0 HG22 VAL A 11 3.195 -4.827 -17.633 1.00 41.13 H new ATOM 0 HG23 VAL A 11 3.229 -4.741 -15.856 1.00 41.13 H new ATOM 188 N VAL A 12 7.627 -6.421 -15.762 1.00 52.04 N ATOM 189 CA VAL A 12 9.065 -6.660 -15.779 1.00 20.24 C ATOM 190 C VAL A 12 9.380 -8.089 -16.207 1.00 75.03 C ATOM 191 O VAL A 12 10.421 -8.354 -16.808 1.00 23.12 O ATOM 192 CB VAL A 12 9.693 -6.401 -14.396 1.00 52.22 C ATOM 193 CG1 VAL A 12 9.271 -7.477 -13.407 1.00 53.24 C ATOM 194 CG2 VAL A 12 11.208 -6.330 -14.505 1.00 4.23 C ATOM 0 H VAL A 12 7.237 -6.259 -14.833 1.00 52.04 H new ATOM 0 HA VAL A 12 9.493 -5.965 -16.501 1.00 20.24 H new ATOM 0 HB VAL A 12 9.332 -5.441 -14.026 1.00 52.22 H new ATOM 0 HG11 VAL A 12 9.724 -7.277 -12.436 1.00 53.24 H new ATOM 0 HG12 VAL A 12 8.186 -7.475 -13.308 1.00 53.24 H new ATOM 0 HG13 VAL A 12 9.600 -8.452 -13.767 1.00 53.24 H new ATOM 0 HG21 VAL A 12 11.636 -6.147 -13.519 1.00 4.23 H new ATOM 0 HG22 VAL A 12 11.589 -7.273 -14.896 1.00 4.23 H new ATOM 0 HG23 VAL A 12 11.487 -5.519 -15.178 1.00 4.23 H new ATOM 204 N LYS A 13 8.472 -9.008 -15.896 1.00 13.24 N ATOM 205 CA LYS A 13 8.650 -10.411 -16.250 1.00 32.14 C ATOM 206 C LYS A 13 7.590 -10.858 -17.251 1.00 73.30 C ATOM 207 O LYS A 13 7.132 -12.000 -17.216 1.00 41.42 O ATOM 208 CB LYS A 13 8.584 -11.287 -14.996 1.00 43.33 C ATOM 209 CG LYS A 13 9.850 -11.244 -14.157 1.00 53.43 C ATOM 210 CD LYS A 13 10.105 -12.572 -13.464 1.00 50.44 C ATOM 211 CE LYS A 13 11.259 -12.473 -12.479 1.00 23.31 C ATOM 212 NZ LYS A 13 12.562 -12.264 -13.169 1.00 51.55 N ATOM 0 H LYS A 13 7.605 -8.806 -15.399 1.00 13.24 H new ATOM 0 HA LYS A 13 9.631 -10.522 -16.712 1.00 32.14 H new ATOM 0 HB2 LYS A 13 7.741 -10.967 -14.383 1.00 43.33 H new ATOM 0 HB3 LYS A 13 8.389 -12.318 -15.293 1.00 43.33 H new ATOM 0 HG2 LYS A 13 10.700 -10.995 -14.792 1.00 53.43 H new ATOM 0 HG3 LYS A 13 9.767 -10.453 -13.411 1.00 53.43 H new ATOM 0 HD2 LYS A 13 9.204 -12.889 -12.940 1.00 50.44 H new ATOM 0 HD3 LYS A 13 10.326 -13.336 -14.209 1.00 50.44 H new ATOM 0 HE2 LYS A 13 11.077 -11.649 -11.789 1.00 23.31 H new ATOM 0 HE3 LYS A 13 11.306 -13.384 -11.882 1.00 23.31 H new ATOM 0 HZ1 LYS A 13 13.327 -12.236 -12.465 1.00 51.55 H new ATOM 0 HZ2 LYS A 13 12.732 -13.045 -13.834 1.00 51.55 H new ATOM 0 HZ3 LYS A 13 12.538 -11.365 -13.691 1.00 51.55 H new ATOM 226 N ASN A 14 7.205 -9.951 -18.143 1.00 60.53 N ATOM 227 CA ASN A 14 6.199 -10.254 -19.155 1.00 44.43 C ATOM 228 C ASN A 14 6.769 -10.073 -20.559 1.00 71.22 C ATOM 229 O ASN A 14 6.339 -9.209 -21.324 1.00 62.41 O ATOM 230 CB ASN A 14 4.974 -9.356 -18.971 1.00 2.13 C ATOM 231 CG ASN A 14 3.742 -9.912 -19.658 1.00 15.53 C ATOM 232 OD1 ASN A 14 2.869 -10.495 -19.015 1.00 12.14 O ATOM 233 ND2 ASN A 14 3.665 -9.732 -20.971 1.00 63.53 N ATOM 0 H ASN A 14 7.574 -9.001 -18.186 1.00 60.53 H new ATOM 0 HA ASN A 14 5.900 -11.295 -19.034 1.00 44.43 H new ATOM 0 HB2 ASN A 14 4.771 -9.237 -17.907 1.00 2.13 H new ATOM 0 HB3 ASN A 14 5.191 -8.364 -19.367 1.00 2.13 H new ATOM 0 HD21 ASN A 14 2.858 -10.083 -21.487 1.00 63.53 H new ATOM 0 HD22 ASN A 14 4.412 -9.243 -21.463 1.00 63.53 H new ATOM 240 N PRO A 15 7.759 -10.908 -20.908 1.00 5.25 N ATOM 241 CA PRO A 15 8.409 -10.861 -22.221 1.00 73.21 C ATOM 242 C PRO A 15 7.486 -11.332 -23.340 1.00 44.35 C ATOM 243 O PRO A 15 7.728 -11.055 -24.516 1.00 20.43 O ATOM 244 CB PRO A 15 9.593 -11.819 -22.066 1.00 13.23 C ATOM 245 CG PRO A 15 9.179 -12.761 -20.988 1.00 43.30 C ATOM 246 CD PRO A 15 8.322 -11.962 -20.046 1.00 54.52 C ATOM 0 HA PRO A 15 8.698 -9.847 -22.497 1.00 73.21 H new ATOM 0 HB2 PRO A 15 9.799 -12.348 -22.997 1.00 13.23 H new ATOM 0 HB3 PRO A 15 10.503 -11.283 -21.796 1.00 13.23 H new ATOM 0 HG2 PRO A 15 8.625 -13.605 -21.399 1.00 43.30 H new ATOM 0 HG3 PRO A 15 10.048 -13.171 -20.473 1.00 43.30 H new ATOM 0 HD2 PRO A 15 7.540 -12.574 -19.597 1.00 54.52 H new ATOM 0 HD3 PRO A 15 8.907 -11.542 -19.228 1.00 54.52 H new ATOM 254 N LYS A 16 6.428 -12.044 -22.969 1.00 11.32 N ATOM 255 CA LYS A 16 5.467 -12.552 -23.941 1.00 2.21 C ATOM 256 C LYS A 16 4.910 -11.420 -24.798 1.00 13.42 C ATOM 257 O LYS A 16 4.817 -11.541 -26.019 1.00 71.23 O ATOM 258 CB LYS A 16 4.324 -13.276 -23.228 1.00 35.54 C ATOM 259 CG LYS A 16 3.663 -12.448 -22.140 1.00 0.44 C ATOM 260 CD LYS A 16 2.679 -13.274 -21.329 1.00 31.10 C ATOM 261 CE LYS A 16 1.469 -13.673 -22.160 1.00 21.50 C ATOM 262 NZ LYS A 16 0.268 -13.913 -21.312 1.00 65.02 N ATOM 0 H LYS A 16 6.214 -12.283 -22.001 1.00 11.32 H new ATOM 0 HA LYS A 16 5.985 -13.256 -24.592 1.00 2.21 H new ATOM 0 HB2 LYS A 16 3.572 -13.561 -23.963 1.00 35.54 H new ATOM 0 HB3 LYS A 16 4.707 -14.198 -22.789 1.00 35.54 H new ATOM 0 HG2 LYS A 16 4.427 -12.038 -21.479 1.00 0.44 H new ATOM 0 HG3 LYS A 16 3.144 -11.602 -22.590 1.00 0.44 H new ATOM 0 HD2 LYS A 16 3.176 -14.169 -20.954 1.00 31.10 H new ATOM 0 HD3 LYS A 16 2.353 -12.703 -20.460 1.00 31.10 H new ATOM 0 HE2 LYS A 16 1.251 -12.888 -22.884 1.00 21.50 H new ATOM 0 HE3 LYS A 16 1.699 -14.575 -22.727 1.00 21.50 H new ATOM 0 HZ1 LYS A 16 -0.535 -14.183 -21.916 1.00 65.02 H new ATOM 0 HZ2 LYS A 16 0.467 -14.679 -20.638 1.00 65.02 H new ATOM 0 HZ3 LYS A 16 0.032 -13.045 -20.790 1.00 65.02 H new ATOM 276 N ARG A 17 4.542 -10.319 -24.150 1.00 35.33 N ATOM 277 CA ARG A 17 3.994 -9.166 -24.853 1.00 52.30 C ATOM 278 C ARG A 17 4.907 -7.953 -24.701 1.00 52.45 C ATOM 279 O ARG A 17 4.843 -7.012 -25.493 1.00 72.25 O ATOM 280 CB ARG A 17 2.597 -8.835 -24.324 1.00 31.20 C ATOM 281 CG ARG A 17 2.605 -7.895 -23.130 1.00 35.34 C ATOM 282 CD ARG A 17 2.376 -6.453 -23.554 1.00 65.03 C ATOM 283 NE ARG A 17 0.965 -6.172 -23.801 1.00 51.25 N ATOM 284 CZ ARG A 17 0.461 -4.945 -23.869 1.00 52.22 C ATOM 285 NH1 ARG A 17 1.249 -3.891 -23.710 1.00 3.24 N ATOM 286 NH2 ARG A 17 -0.835 -4.770 -24.098 1.00 4.03 N ATOM 0 H ARG A 17 4.614 -10.202 -23.139 1.00 35.33 H new ATOM 0 HA ARG A 17 3.924 -9.417 -25.911 1.00 52.30 H new ATOM 0 HB2 ARG A 17 2.011 -8.385 -25.126 1.00 31.20 H new ATOM 0 HB3 ARG A 17 2.095 -9.761 -24.043 1.00 31.20 H new ATOM 0 HG2 ARG A 17 1.830 -8.195 -22.424 1.00 35.34 H new ATOM 0 HG3 ARG A 17 3.559 -7.975 -22.609 1.00 35.34 H new ATOM 0 HD2 ARG A 17 2.748 -5.784 -22.778 1.00 65.03 H new ATOM 0 HD3 ARG A 17 2.950 -6.245 -24.457 1.00 65.03 H new ATOM 0 HE ARG A 17 0.331 -6.961 -23.928 1.00 51.25 H new ATOM 0 HH11 ARG A 17 2.245 -4.021 -23.535 1.00 3.24 H new ATOM 0 HH12 ARG A 17 0.859 -2.950 -23.763 1.00 3.24 H new ATOM 0 HH21 ARG A 17 -1.445 -5.578 -24.222 1.00 4.03 H new ATOM 0 HH22 ARG A 17 -1.221 -3.827 -24.150 1.00 4.03 H new ATOM 300 N ARG A 18 5.755 -7.981 -23.679 1.00 23.11 N ATOM 301 CA ARG A 18 6.680 -6.884 -23.423 1.00 0.55 C ATOM 302 C ARG A 18 8.104 -7.402 -23.246 1.00 61.43 C ATOM 303 O ARG A 18 8.564 -7.617 -22.124 1.00 54.43 O ATOM 304 CB ARG A 18 6.251 -6.107 -22.176 1.00 74.50 C ATOM 305 CG ARG A 18 5.468 -4.842 -22.486 1.00 41.21 C ATOM 306 CD ARG A 18 5.049 -4.120 -21.215 1.00 23.22 C ATOM 307 NE ARG A 18 5.926 -2.992 -20.912 1.00 13.12 N ATOM 308 CZ ARG A 18 5.809 -1.797 -21.481 1.00 21.31 C ATOM 309 NH1 ARG A 18 4.858 -1.577 -22.378 1.00 12.54 N ATOM 310 NH2 ARG A 18 6.645 -0.820 -21.153 1.00 31.31 N ATOM 0 H ARG A 18 5.821 -8.752 -23.014 1.00 23.11 H new ATOM 0 HA ARG A 18 6.659 -6.217 -24.285 1.00 0.55 H new ATOM 0 HB2 ARG A 18 5.642 -6.755 -21.546 1.00 74.50 H new ATOM 0 HB3 ARG A 18 7.138 -5.843 -21.600 1.00 74.50 H new ATOM 0 HG2 ARG A 18 6.076 -4.177 -23.099 1.00 41.21 H new ATOM 0 HG3 ARG A 18 4.583 -5.095 -23.071 1.00 41.21 H new ATOM 0 HD2 ARG A 18 4.024 -3.764 -21.321 1.00 23.22 H new ATOM 0 HD3 ARG A 18 5.058 -4.821 -20.380 1.00 23.22 H new ATOM 0 HE ARG A 18 6.669 -3.129 -20.226 1.00 13.12 H new ATOM 0 HH11 ARG A 18 4.214 -2.326 -22.633 1.00 12.54 H new ATOM 0 HH12 ARG A 18 4.770 -0.659 -22.813 1.00 12.54 H new ATOM 0 HH21 ARG A 18 7.378 -0.986 -20.464 1.00 31.31 H new ATOM 0 HH22 ARG A 18 6.554 0.097 -21.590 1.00 31.31 H new ATOM 324 N PHE A 19 8.798 -7.603 -24.362 1.00 13.31 N ATOM 325 CA PHE A 19 10.169 -8.098 -24.331 1.00 51.23 C ATOM 326 C PHE A 19 11.020 -7.282 -23.363 1.00 2.21 C ATOM 327 O PHE A 19 10.725 -6.119 -23.089 1.00 11.53 O ATOM 328 CB PHE A 19 10.782 -8.050 -25.732 1.00 64.01 C ATOM 329 CG PHE A 19 10.497 -6.772 -26.468 1.00 64.11 C ATOM 330 CD1 PHE A 19 11.243 -5.632 -26.217 1.00 10.50 C ATOM 331 CD2 PHE A 19 9.484 -6.711 -27.411 1.00 63.44 C ATOM 332 CE1 PHE A 19 10.982 -4.454 -26.892 1.00 61.22 C ATOM 333 CE2 PHE A 19 9.219 -5.537 -28.090 1.00 42.02 C ATOM 334 CZ PHE A 19 9.970 -4.407 -27.831 1.00 31.11 C ATOM 0 H PHE A 19 8.433 -7.431 -25.299 1.00 13.31 H new ATOM 0 HA PHE A 19 10.148 -9.132 -23.986 1.00 51.23 H new ATOM 0 HB2 PHE A 19 11.861 -8.181 -25.652 1.00 64.01 H new ATOM 0 HB3 PHE A 19 10.401 -8.888 -26.315 1.00 64.01 H new ATOM 0 HD1 PHE A 19 12.037 -5.664 -25.486 1.00 10.50 H new ATOM 0 HD2 PHE A 19 8.894 -7.592 -27.618 1.00 63.44 H new ATOM 0 HE1 PHE A 19 11.569 -3.571 -26.685 1.00 61.22 H new ATOM 0 HE2 PHE A 19 8.426 -5.503 -28.822 1.00 42.02 H new ATOM 0 HZ PHE A 19 9.766 -3.489 -28.362 1.00 31.11 H new ATOM 344 N ARG A 20 12.078 -7.901 -22.848 1.00 14.21 N ATOM 345 CA ARG A 20 12.971 -7.234 -21.909 1.00 1.52 C ATOM 346 C ARG A 20 13.432 -5.887 -22.460 1.00 62.40 C ATOM 347 O ARG A 20 13.438 -5.670 -23.672 1.00 24.21 O ATOM 348 CB ARG A 20 14.184 -8.117 -21.610 1.00 52.14 C ATOM 349 CG ARG A 20 14.789 -8.759 -22.848 1.00 31.21 C ATOM 350 CD ARG A 20 14.386 -10.220 -22.971 1.00 31.31 C ATOM 351 NE ARG A 20 15.497 -11.121 -22.676 1.00 71.22 N ATOM 352 CZ ARG A 20 16.490 -11.365 -23.524 1.00 3.30 C ATOM 353 NH1 ARG A 20 16.511 -10.777 -24.712 1.00 61.24 N ATOM 354 NH2 ARG A 20 17.466 -12.197 -23.183 1.00 71.13 N ATOM 0 H ARG A 20 12.337 -8.863 -23.066 1.00 14.21 H new ATOM 0 HA ARG A 20 12.421 -7.060 -20.984 1.00 1.52 H new ATOM 0 HB2 ARG A 20 14.946 -7.517 -21.113 1.00 52.14 H new ATOM 0 HB3 ARG A 20 13.889 -8.900 -20.912 1.00 52.14 H new ATOM 0 HG2 ARG A 20 14.466 -8.215 -23.736 1.00 31.21 H new ATOM 0 HG3 ARG A 20 15.875 -8.682 -22.805 1.00 31.21 H new ATOM 0 HD2 ARG A 20 13.561 -10.427 -22.290 1.00 31.31 H new ATOM 0 HD3 ARG A 20 14.022 -10.412 -23.980 1.00 31.31 H new ATOM 0 HE ARG A 20 15.511 -11.588 -21.769 1.00 71.22 H new ATOM 0 HH11 ARG A 20 15.764 -10.135 -24.977 1.00 61.24 H new ATOM 0 HH12 ARG A 20 17.275 -10.966 -25.361 1.00 61.24 H new ATOM 0 HH21 ARG A 20 17.454 -12.650 -22.269 1.00 71.13 H new ATOM 0 HH22 ARG A 20 18.228 -12.384 -23.835 1.00 71.13 H new ATOM 368 N PHE A 21 13.817 -4.987 -21.562 1.00 3.20 N ATOM 369 CA PHE A 21 14.279 -3.661 -21.958 1.00 34.20 C ATOM 370 C PHE A 21 15.803 -3.601 -21.985 1.00 21.51 C ATOM 371 O PHE A 21 16.415 -3.531 -23.051 1.00 62.12 O ATOM 372 CB PHE A 21 13.732 -2.601 -21.000 1.00 3.30 C ATOM 373 CG PHE A 21 12.277 -2.778 -20.676 1.00 35.51 C ATOM 374 CD1 PHE A 21 11.366 -3.097 -21.670 1.00 54.54 C ATOM 375 CD2 PHE A 21 11.819 -2.628 -19.377 1.00 30.12 C ATOM 376 CE1 PHE A 21 10.025 -3.260 -21.375 1.00 5.01 C ATOM 377 CE2 PHE A 21 10.480 -2.791 -19.075 1.00 52.31 C ATOM 378 CZ PHE A 21 9.582 -3.108 -20.075 1.00 63.15 C ATOM 0 H PHE A 21 13.818 -5.151 -20.555 1.00 3.20 H new ATOM 0 HA PHE A 21 13.908 -3.459 -22.963 1.00 34.20 H new ATOM 0 HB2 PHE A 21 14.308 -2.628 -20.075 1.00 3.30 H new ATOM 0 HB3 PHE A 21 13.881 -1.615 -21.439 1.00 3.30 H new ATOM 0 HD1 PHE A 21 11.707 -3.220 -22.687 1.00 54.54 H new ATOM 0 HD2 PHE A 21 12.517 -2.381 -18.591 1.00 30.12 H new ATOM 0 HE1 PHE A 21 9.325 -3.506 -22.160 1.00 5.01 H new ATOM 0 HE2 PHE A 21 10.137 -2.671 -18.058 1.00 52.31 H new ATOM 0 HZ PHE A 21 8.535 -3.237 -19.841 1.00 63.15 H new ATOM 388 N THR A 22 16.412 -3.629 -20.803 1.00 75.51 N ATOM 389 CA THR A 22 17.864 -3.577 -20.690 1.00 15.24 C ATOM 390 C THR A 22 18.449 -2.515 -21.613 1.00 41.13 C ATOM 391 O THR A 22 19.533 -2.692 -22.169 1.00 54.43 O ATOM 392 CB THR A 22 18.503 -4.938 -21.021 1.00 73.53 C ATOM 393 OG1 THR A 22 17.900 -5.489 -22.198 1.00 1.12 O ATOM 394 CG2 THR A 22 18.341 -5.909 -19.861 1.00 63.00 C ATOM 0 H THR A 22 15.921 -3.687 -19.911 1.00 75.51 H new ATOM 0 HA THR A 22 18.091 -3.320 -19.655 1.00 15.24 H new ATOM 0 HB THR A 22 19.567 -4.781 -21.197 1.00 73.53 H new ATOM 0 HG1 THR A 22 17.648 -4.764 -22.807 1.00 1.12 H new ATOM 0 HG21 THR A 22 18.800 -6.863 -20.119 1.00 63.00 H new ATOM 0 HG22 THR A 22 18.826 -5.501 -18.974 1.00 63.00 H new ATOM 0 HG23 THR A 22 17.281 -6.060 -19.658 1.00 63.00 H new ATOM 402 N ALA A 23 17.726 -1.411 -21.772 1.00 72.30 N ATOM 403 CA ALA A 23 18.176 -0.319 -22.626 1.00 74.45 C ATOM 404 C ALA A 23 19.638 0.021 -22.359 1.00 33.34 C ATOM 405 O ALA A 23 20.382 0.368 -23.275 1.00 32.32 O ATOM 406 CB ALA A 23 17.300 0.908 -22.420 1.00 31.51 C ATOM 0 H ALA A 23 16.826 -1.250 -21.320 1.00 72.30 H new ATOM 0 HA ALA A 23 18.090 -0.643 -23.663 1.00 74.45 H new ATOM 0 HB1 ALA A 23 17.648 1.716 -23.064 1.00 31.51 H new ATOM 0 HB2 ALA A 23 16.267 0.664 -22.669 1.00 31.51 H new ATOM 0 HB3 ALA A 23 17.356 1.225 -21.379 1.00 31.51 H new ATOM 412 N ASN A 24 20.043 -0.081 -21.097 1.00 15.33 N ATOM 413 CA ASN A 24 21.416 0.218 -20.708 1.00 62.33 C ATOM 414 C ASN A 24 21.943 -0.825 -19.727 1.00 61.24 C ATOM 415 O ASN A 24 21.258 -1.799 -19.412 1.00 14.34 O ATOM 416 CB ASN A 24 21.500 1.611 -20.082 1.00 50.22 C ATOM 417 CG ASN A 24 21.337 2.717 -21.108 1.00 25.44 C ATOM 418 OD1 ASN A 24 20.416 3.529 -21.021 1.00 22.42 O ATOM 419 ND2 ASN A 24 22.234 2.752 -22.086 1.00 45.22 N ATOM 0 H ASN A 24 19.440 -0.368 -20.327 1.00 15.33 H new ATOM 0 HA ASN A 24 22.034 0.193 -21.605 1.00 62.33 H new ATOM 0 HB2 ASN A 24 20.728 1.711 -19.319 1.00 50.22 H new ATOM 0 HB3 ASN A 24 22.461 1.723 -19.580 1.00 50.22 H new ATOM 0 HD21 ASN A 24 22.176 3.473 -22.805 1.00 45.22 H new ATOM 0 HD22 ASN A 24 22.981 2.058 -22.118 1.00 45.22 H new ATOM 426 N LEU A 25 23.164 -0.615 -19.248 1.00 61.13 N ATOM 427 CA LEU A 25 23.784 -1.536 -18.302 1.00 72.41 C ATOM 428 C LEU A 25 23.418 -1.171 -16.867 1.00 75.31 C ATOM 429 O LEU A 25 24.043 -0.304 -16.258 1.00 2.22 O ATOM 430 CB LEU A 25 25.304 -1.526 -18.471 1.00 1.21 C ATOM 431 CG LEU A 25 26.018 -2.852 -18.207 1.00 70.13 C ATOM 432 CD1 LEU A 25 25.709 -3.853 -19.310 1.00 2.11 C ATOM 433 CD2 LEU A 25 27.519 -2.635 -18.087 1.00 3.04 C ATOM 0 H LEU A 25 23.745 0.185 -19.499 1.00 61.13 H new ATOM 0 HA LEU A 25 23.408 -2.538 -18.510 1.00 72.41 H new ATOM 0 HB2 LEU A 25 25.534 -1.209 -19.488 1.00 1.21 H new ATOM 0 HB3 LEU A 25 25.719 -0.773 -17.801 1.00 1.21 H new ATOM 0 HG LEU A 25 25.653 -3.258 -17.263 1.00 70.13 H new ATOM 0 HD11 LEU A 25 26.226 -4.791 -19.105 1.00 2.11 H new ATOM 0 HD12 LEU A 25 24.634 -4.032 -19.349 1.00 2.11 H new ATOM 0 HD13 LEU A 25 26.045 -3.455 -20.267 1.00 2.11 H new ATOM 0 HD21 LEU A 25 28.011 -3.589 -17.899 1.00 3.04 H new ATOM 0 HD22 LEU A 25 27.900 -2.207 -19.014 1.00 3.04 H new ATOM 0 HD23 LEU A 25 27.723 -1.953 -17.262 1.00 3.04 H new ATOM 445 N SER A 26 22.401 -1.841 -16.333 1.00 2.44 N ATOM 446 CA SER A 26 21.950 -1.586 -14.969 1.00 44.55 C ATOM 447 C SER A 26 22.572 -2.582 -13.996 1.00 63.32 C ATOM 448 O SER A 26 22.722 -3.762 -14.311 1.00 51.43 O ATOM 449 CB SER A 26 20.424 -1.663 -14.891 1.00 65.54 C ATOM 450 OG SER A 26 19.947 -1.105 -13.680 1.00 14.11 O ATOM 0 H SER A 26 21.874 -2.564 -16.823 1.00 2.44 H new ATOM 0 HA SER A 26 22.270 -0.583 -14.688 1.00 44.55 H new ATOM 0 HB2 SER A 26 19.986 -1.133 -15.737 1.00 65.54 H new ATOM 0 HB3 SER A 26 20.105 -2.702 -14.967 1.00 65.54 H new ATOM 0 HG SER A 26 18.969 -1.165 -13.655 1.00 14.11 H new TER 456 SER A 26