USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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+ 164:sc= -0.244 (180deg=-0.708) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.234 X(o=0.23,f=-0.052) USER MOD Single : A 9 CYS SG : rot 81:sc= 0.925 USER MOD Single : A 13 LYS NZ :NH3+ -148:sc= -0.0105 (180deg=-0.65) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.392 F(o=-2.7,f=-0.39) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 35:sc= 0.178 USER MOD Single : A 24 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 26 SER OG : rot 37:sc= 0.0368! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.445 1.459 -1.682 1.00 23.22 N ATOM 2 CA VAL A 1 0.876 1.310 -3.067 1.00 3.43 C ATOM 3 C VAL A 1 1.353 -0.111 -3.345 1.00 15.12 C ATOM 4 O VAL A 1 2.043 -0.364 -4.333 1.00 1.11 O ATOM 5 CB VAL A 1 2.009 2.296 -3.411 1.00 13.13 C ATOM 6 CG1 VAL A 1 1.453 3.696 -3.622 1.00 14.12 C ATOM 7 CG2 VAL A 1 3.067 2.293 -2.318 1.00 43.12 C ATOM 0 H1 VAL A 1 0.385 2.470 -1.444 1.00 23.22 H new ATOM 0 H2 VAL A 1 -0.489 1.019 -1.560 1.00 23.22 H new ATOM 0 H3 VAL A 1 1.131 0.995 -1.053 1.00 23.22 H new ATOM 0 HA VAL A 1 0.011 1.528 -3.693 1.00 3.43 H new ATOM 0 HB VAL A 1 2.478 1.974 -4.341 1.00 13.13 H new ATOM 0 HG11 VAL A 1 2.268 4.378 -3.864 1.00 14.12 H new ATOM 0 HG12 VAL A 1 0.735 3.683 -4.442 1.00 14.12 H new ATOM 0 HG13 VAL A 1 0.957 4.032 -2.711 1.00 14.12 H new ATOM 0 HG21 VAL A 1 3.860 2.995 -2.577 1.00 43.12 H new ATOM 0 HG22 VAL A 1 2.614 2.590 -1.372 1.00 43.12 H new ATOM 0 HG23 VAL A 1 3.487 1.292 -2.220 1.00 43.12 H new ATOM 17 N LEU A 2 0.979 -1.036 -2.468 1.00 21.02 N ATOM 18 CA LEU A 2 1.367 -2.434 -2.619 1.00 24.14 C ATOM 19 C LEU A 2 0.854 -3.003 -3.938 1.00 4.42 C ATOM 20 O LEU A 2 1.614 -3.588 -4.709 1.00 31.11 O ATOM 21 CB LEU A 2 0.830 -3.262 -1.450 1.00 71.10 C ATOM 22 CG LEU A 2 1.591 -4.550 -1.134 1.00 74.32 C ATOM 23 CD1 LEU A 2 1.486 -5.530 -2.293 1.00 14.03 C ATOM 24 CD2 LEU A 2 3.048 -4.246 -0.821 1.00 44.33 C ATOM 0 H LEU A 2 0.408 -0.843 -1.645 1.00 21.02 H new ATOM 0 HA LEU A 2 2.456 -2.484 -2.622 1.00 24.14 H new ATOM 0 HB2 LEU A 2 0.829 -2.636 -0.558 1.00 71.10 H new ATOM 0 HB3 LEU A 2 -0.208 -3.519 -1.660 1.00 71.10 H new ATOM 0 HG LEU A 2 1.140 -5.009 -0.254 1.00 74.32 H new ATOM 0 HD11 LEU A 2 2.034 -6.441 -2.050 1.00 14.03 H new ATOM 0 HD12 LEU A 2 0.438 -5.773 -2.470 1.00 14.03 H new ATOM 0 HD13 LEU A 2 1.911 -5.079 -3.190 1.00 14.03 H new ATOM 0 HD21 LEU A 2 3.574 -5.175 -0.599 1.00 44.33 H new ATOM 0 HD22 LEU A 2 3.512 -3.763 -1.681 1.00 44.33 H new ATOM 0 HD23 LEU A 2 3.104 -3.582 0.041 1.00 44.33 H new ATOM 36 N GLU A 3 -0.438 -2.823 -4.191 1.00 33.52 N ATOM 37 CA GLU A 3 -1.051 -3.318 -5.418 1.00 15.21 C ATOM 38 C GLU A 3 -0.338 -2.759 -6.646 1.00 31.31 C ATOM 39 O GLU A 3 -0.349 -3.369 -7.716 1.00 12.25 O ATOM 40 CB GLU A 3 -2.534 -2.942 -5.461 1.00 11.31 C ATOM 41 CG GLU A 3 -2.782 -1.480 -5.792 1.00 42.43 C ATOM 42 CD GLU A 3 -2.212 -0.540 -4.748 1.00 1.15 C ATOM 43 OE1 GLU A 3 -2.725 -0.538 -3.609 1.00 73.10 O ATOM 44 OE2 GLU A 3 -1.253 0.193 -5.068 1.00 14.31 O ATOM 0 H GLU A 3 -1.080 -2.339 -3.564 1.00 33.52 H new ATOM 0 HA GLU A 3 -0.958 -4.404 -5.428 1.00 15.21 H new ATOM 0 HB2 GLU A 3 -3.036 -3.564 -6.202 1.00 11.31 H new ATOM 0 HB3 GLU A 3 -2.986 -3.169 -4.495 1.00 11.31 H new ATOM 0 HG2 GLU A 3 -2.340 -1.251 -6.762 1.00 42.43 H new ATOM 0 HG3 GLU A 3 -3.855 -1.309 -5.882 1.00 42.43 H new ATOM 51 N LYS A 4 0.282 -1.595 -6.484 1.00 74.12 N ATOM 52 CA LYS A 4 1.001 -0.953 -7.577 1.00 44.34 C ATOM 53 C LYS A 4 2.343 -1.637 -7.822 1.00 54.21 C ATOM 54 O LYS A 4 2.903 -1.551 -8.915 1.00 22.03 O ATOM 55 CB LYS A 4 1.222 0.530 -7.268 1.00 71.14 C ATOM 56 CG LYS A 4 0.376 1.461 -8.120 1.00 65.10 C ATOM 57 CD LYS A 4 -0.887 1.889 -7.392 1.00 41.03 C ATOM 58 CE LYS A 4 -1.456 3.175 -7.973 1.00 21.35 C ATOM 59 NZ LYS A 4 -2.448 2.905 -9.050 1.00 41.50 N ATOM 0 H LYS A 4 0.301 -1.077 -5.605 1.00 74.12 H new ATOM 0 HA LYS A 4 0.396 -1.044 -8.479 1.00 44.34 H new ATOM 0 HB2 LYS A 4 0.999 0.711 -6.216 1.00 71.14 H new ATOM 0 HB3 LYS A 4 2.275 0.771 -7.417 1.00 71.14 H new ATOM 0 HG2 LYS A 4 0.959 2.342 -8.387 1.00 65.10 H new ATOM 0 HG3 LYS A 4 0.109 0.961 -9.051 1.00 65.10 H new ATOM 0 HD2 LYS A 4 -1.633 1.097 -7.459 1.00 41.03 H new ATOM 0 HD3 LYS A 4 -0.668 2.032 -6.334 1.00 41.03 H new ATOM 0 HE2 LYS A 4 -1.929 3.754 -7.180 1.00 21.35 H new ATOM 0 HE3 LYS A 4 -0.644 3.784 -8.371 1.00 21.35 H new ATOM 0 HZ1 LYS A 4 -2.812 3.806 -9.420 1.00 41.50 H new ATOM 0 HZ2 LYS A 4 -1.990 2.375 -9.819 1.00 41.50 H new ATOM 0 HZ3 LYS A 4 -3.235 2.345 -8.664 1.00 41.50 H new ATOM 73 N TRP A 5 2.850 -2.316 -6.800 1.00 1.10 N ATOM 74 CA TRP A 5 4.125 -3.016 -6.905 1.00 61.14 C ATOM 75 C TRP A 5 3.924 -4.442 -7.408 1.00 15.44 C ATOM 76 O TRP A 5 4.811 -5.020 -8.035 1.00 1.41 O ATOM 77 CB TRP A 5 4.834 -3.035 -5.550 1.00 34.10 C ATOM 78 CG TRP A 5 5.015 -1.671 -4.955 1.00 72.43 C ATOM 79 CD1 TRP A 5 4.706 -1.285 -3.683 1.00 14.54 C ATOM 80 CD2 TRP A 5 5.545 -0.514 -5.611 1.00 23.23 C ATOM 81 NE1 TRP A 5 5.012 0.043 -3.507 1.00 51.53 N ATOM 82 CE2 TRP A 5 5.529 0.539 -4.675 1.00 22.40 C ATOM 83 CE3 TRP A 5 6.034 -0.265 -6.896 1.00 22.40 C ATOM 84 CZ2 TRP A 5 5.982 1.818 -4.986 1.00 60.14 C ATOM 85 CZ3 TRP A 5 6.483 1.005 -7.204 1.00 31.24 C ATOM 86 CH2 TRP A 5 6.455 2.033 -6.252 1.00 42.33 C ATOM 0 H TRP A 5 2.398 -2.397 -5.889 1.00 1.10 H new ATOM 0 HA TRP A 5 4.746 -2.481 -7.624 1.00 61.14 H new ATOM 0 HB2 TRP A 5 4.262 -3.653 -4.857 1.00 34.10 H new ATOM 0 HB3 TRP A 5 5.810 -3.506 -5.665 1.00 34.10 H new ATOM 0 HD1 TRP A 5 4.283 -1.929 -2.926 1.00 14.54 H new ATOM 0 HE1 TRP A 5 4.876 0.574 -2.646 1.00 51.53 H new ATOM 0 HE3 TRP A 5 6.061 -1.052 -7.636 1.00 22.40 H new ATOM 0 HZ2 TRP A 5 5.961 2.612 -4.254 1.00 60.14 H new ATOM 0 HZ3 TRP A 5 6.862 1.209 -8.195 1.00 31.24 H new ATOM 0 HH2 TRP A 5 6.814 3.015 -6.523 1.00 42.33 H new ATOM 97 N ARG A 6 2.752 -5.003 -7.128 1.00 53.40 N ATOM 98 CA ARG A 6 2.435 -6.361 -7.551 1.00 71.41 C ATOM 99 C ARG A 6 1.913 -6.377 -8.985 1.00 2.30 C ATOM 100 O ARG A 6 1.949 -7.406 -9.658 1.00 42.30 O ATOM 101 CB ARG A 6 1.398 -6.982 -6.613 1.00 52.32 C ATOM 102 CG ARG A 6 1.600 -8.470 -6.380 1.00 61.03 C ATOM 103 CD ARG A 6 2.602 -8.728 -5.266 1.00 64.43 C ATOM 104 NE ARG A 6 1.952 -8.862 -3.965 1.00 63.03 N ATOM 105 CZ ARG A 6 2.552 -9.366 -2.892 1.00 50.04 C ATOM 106 NH1 ARG A 6 3.809 -9.781 -2.965 1.00 61.22 N ATOM 107 NH2 ARG A 6 1.894 -9.455 -1.744 1.00 1.05 N ATOM 0 H ARG A 6 2.007 -4.538 -6.610 1.00 53.40 H new ATOM 0 HA ARG A 6 3.351 -6.950 -7.510 1.00 71.41 H new ATOM 0 HB2 ARG A 6 1.432 -6.465 -5.654 1.00 52.32 H new ATOM 0 HB3 ARG A 6 0.403 -6.820 -7.027 1.00 52.32 H new ATOM 0 HG2 ARG A 6 0.646 -8.933 -6.127 1.00 61.03 H new ATOM 0 HG3 ARG A 6 1.948 -8.940 -7.300 1.00 61.03 H new ATOM 0 HD2 ARG A 6 3.163 -9.636 -5.486 1.00 64.43 H new ATOM 0 HD3 ARG A 6 3.322 -7.910 -5.229 1.00 64.43 H new ATOM 0 HE ARG A 6 0.985 -8.552 -3.875 1.00 63.03 H new ATOM 0 HH11 ARG A 6 4.318 -9.714 -3.846 1.00 61.22 H new ATOM 0 HH12 ARG A 6 4.267 -10.167 -2.140 1.00 61.22 H new ATOM 0 HH21 ARG A 6 0.927 -9.136 -1.685 1.00 1.05 H new ATOM 0 HH22 ARG A 6 2.355 -9.842 -0.921 1.00 1.05 H new ATOM 121 N ASN A 7 1.428 -5.228 -9.445 1.00 1.10 N ATOM 122 CA ASN A 7 0.898 -5.110 -10.798 1.00 51.53 C ATOM 123 C ASN A 7 1.963 -4.584 -11.756 1.00 11.31 C ATOM 124 O ASN A 7 1.872 -4.775 -12.969 1.00 71.22 O ATOM 125 CB ASN A 7 -0.319 -4.182 -10.812 1.00 71.13 C ATOM 126 CG ASN A 7 -1.623 -4.936 -10.635 1.00 63.33 C ATOM 127 OD1 ASN A 7 -1.970 -5.797 -11.444 1.00 43.04 O ATOM 128 ND2 ASN A 7 -2.352 -4.615 -9.573 1.00 72.41 N ATOM 0 H ASN A 7 1.391 -4.366 -8.901 1.00 1.10 H new ATOM 0 HA ASN A 7 0.594 -6.103 -11.130 1.00 51.53 H new ATOM 0 HB2 ASN A 7 -0.219 -3.444 -10.017 1.00 71.13 H new ATOM 0 HB3 ASN A 7 -0.344 -3.634 -11.754 1.00 71.13 H new ATOM 0 HD21 ASN A 7 -3.239 -5.089 -9.401 1.00 72.41 H new ATOM 0 HD22 ASN A 7 -2.025 -3.895 -8.929 1.00 72.41 H new ATOM 135 N LEU A 8 2.972 -3.921 -11.203 1.00 3.35 N ATOM 136 CA LEU A 8 4.056 -3.367 -12.007 1.00 25.33 C ATOM 137 C LEU A 8 5.042 -4.457 -12.416 1.00 22.12 C ATOM 138 O LEU A 8 5.572 -4.443 -13.528 1.00 31.24 O ATOM 139 CB LEU A 8 4.786 -2.270 -11.229 1.00 55.14 C ATOM 140 CG LEU A 8 4.249 -0.850 -11.410 1.00 52.52 C ATOM 141 CD1 LEU A 8 4.984 0.119 -10.497 1.00 12.12 C ATOM 142 CD2 LEU A 8 4.372 -0.414 -12.863 1.00 1.31 C ATOM 0 H LEU A 8 3.062 -3.754 -10.201 1.00 3.35 H new ATOM 0 HA LEU A 8 3.622 -2.937 -12.910 1.00 25.33 H new ATOM 0 HB2 LEU A 8 4.750 -2.519 -10.168 1.00 55.14 H new ATOM 0 HB3 LEU A 8 5.836 -2.281 -11.523 1.00 55.14 H new ATOM 0 HG LEU A 8 3.194 -0.844 -11.138 1.00 52.52 H new ATOM 0 HD11 LEU A 8 4.588 1.125 -10.640 1.00 12.12 H new ATOM 0 HD12 LEU A 8 4.844 -0.182 -9.459 1.00 12.12 H new ATOM 0 HD13 LEU A 8 6.047 0.110 -10.737 1.00 12.12 H new ATOM 0 HD21 LEU A 8 3.985 0.599 -12.973 1.00 1.31 H new ATOM 0 HD22 LEU A 8 5.420 -0.437 -13.162 1.00 1.31 H new ATOM 0 HD23 LEU A 8 3.799 -1.092 -13.496 1.00 1.31 H new ATOM 154 N CYS A 9 5.282 -5.400 -11.512 1.00 33.32 N ATOM 155 CA CYS A 9 6.203 -6.499 -11.779 1.00 71.20 C ATOM 156 C CYS A 9 5.763 -7.291 -13.006 1.00 43.23 C ATOM 157 O CYS A 9 6.569 -7.969 -13.642 1.00 4.21 O ATOM 158 CB CYS A 9 6.291 -7.425 -10.565 1.00 3.22 C ATOM 159 SG CYS A 9 7.176 -6.714 -9.157 1.00 43.35 S ATOM 0 H CYS A 9 4.852 -5.426 -10.588 1.00 33.32 H new ATOM 0 HA CYS A 9 7.188 -6.075 -11.976 1.00 71.20 H new ATOM 0 HB2 CYS A 9 5.282 -7.690 -10.250 1.00 3.22 H new ATOM 0 HB3 CYS A 9 6.786 -8.350 -10.862 1.00 3.22 H new ATOM 0 HG CYS A 9 6.378 -5.930 -8.494 1.00 43.35 H new ATOM 165 N GLY A 10 4.478 -7.201 -13.333 1.00 55.21 N ATOM 166 CA GLY A 10 3.952 -7.915 -14.482 1.00 24.10 C ATOM 167 C GLY A 10 4.297 -7.237 -15.793 1.00 72.23 C ATOM 168 O GLY A 10 3.946 -7.729 -16.866 1.00 14.21 O ATOM 0 H GLY A 10 3.791 -6.646 -12.823 1.00 55.21 H new ATOM 0 HA2 GLY A 10 4.347 -8.931 -14.487 1.00 24.10 H new ATOM 0 HA3 GLY A 10 2.869 -7.995 -14.392 1.00 24.10 H new ATOM 172 N VAL A 11 4.985 -6.103 -15.708 1.00 62.15 N ATOM 173 CA VAL A 11 5.377 -5.356 -16.898 1.00 13.24 C ATOM 174 C VAL A 11 6.893 -5.233 -16.995 1.00 2.33 C ATOM 175 O VAL A 11 7.452 -5.157 -18.089 1.00 50.30 O ATOM 176 CB VAL A 11 4.757 -3.946 -16.904 1.00 12.12 C ATOM 177 CG1 VAL A 11 5.241 -3.155 -18.109 1.00 44.41 C ATOM 178 CG2 VAL A 11 3.238 -4.032 -16.888 1.00 1.02 C ATOM 0 H VAL A 11 5.282 -5.681 -14.828 1.00 62.15 H new ATOM 0 HA VAL A 11 5.005 -5.912 -17.758 1.00 13.24 H new ATOM 0 HB VAL A 11 5.078 -3.423 -16.003 1.00 12.12 H new ATOM 0 HG11 VAL A 11 4.792 -2.162 -18.096 1.00 44.41 H new ATOM 0 HG12 VAL A 11 6.327 -3.063 -18.072 1.00 44.41 H new ATOM 0 HG13 VAL A 11 4.951 -3.672 -19.024 1.00 44.41 H new ATOM 0 HG21 VAL A 11 2.817 -3.027 -16.892 1.00 1.02 H new ATOM 0 HG22 VAL A 11 2.895 -4.573 -17.770 1.00 1.02 H new ATOM 0 HG23 VAL A 11 2.913 -4.558 -15.990 1.00 1.02 H new ATOM 188 N VAL A 12 7.555 -5.214 -15.842 1.00 71.00 N ATOM 189 CA VAL A 12 9.008 -5.102 -15.796 1.00 51.13 C ATOM 190 C VAL A 12 9.673 -6.413 -16.199 1.00 22.34 C ATOM 191 O VAL A 12 10.786 -6.422 -16.726 1.00 74.03 O ATOM 192 CB VAL A 12 9.496 -4.701 -14.391 1.00 70.15 C ATOM 193 CG1 VAL A 12 9.312 -5.852 -13.414 1.00 2.33 C ATOM 194 CG2 VAL A 12 10.951 -4.258 -14.440 1.00 34.55 C ATOM 0 H VAL A 12 7.108 -5.275 -14.927 1.00 71.00 H new ATOM 0 HA VAL A 12 9.288 -4.323 -16.505 1.00 51.13 H new ATOM 0 HB VAL A 12 8.896 -3.861 -14.042 1.00 70.15 H new ATOM 0 HG11 VAL A 12 9.662 -5.551 -12.427 1.00 2.33 H new ATOM 0 HG12 VAL A 12 8.256 -6.118 -13.359 1.00 2.33 H new ATOM 0 HG13 VAL A 12 9.886 -6.714 -13.755 1.00 2.33 H new ATOM 0 HG21 VAL A 12 11.280 -3.978 -13.439 1.00 34.55 H new ATOM 0 HG22 VAL A 12 11.568 -5.077 -14.809 1.00 34.55 H new ATOM 0 HG23 VAL A 12 11.048 -3.401 -15.107 1.00 34.55 H new ATOM 204 N LYS A 13 8.985 -7.521 -15.946 1.00 73.34 N ATOM 205 CA LYS A 13 9.507 -8.840 -16.283 1.00 73.43 C ATOM 206 C LYS A 13 8.539 -9.593 -17.191 1.00 50.21 C ATOM 207 O LYS A 13 8.225 -10.757 -16.949 1.00 61.43 O ATOM 208 CB LYS A 13 9.763 -9.650 -15.011 1.00 22.45 C ATOM 209 CG LYS A 13 11.007 -9.217 -14.254 1.00 31.10 C ATOM 210 CD LYS A 13 10.940 -9.623 -12.791 1.00 73.33 C ATOM 211 CE LYS A 13 11.246 -11.102 -12.609 1.00 4.22 C ATOM 212 NZ LYS A 13 10.029 -11.945 -12.767 1.00 51.54 N ATOM 0 H LYS A 13 8.064 -7.532 -15.508 1.00 73.34 H new ATOM 0 HA LYS A 13 10.448 -8.705 -16.816 1.00 73.43 H new ATOM 0 HB2 LYS A 13 8.898 -9.561 -14.353 1.00 22.45 H new ATOM 0 HB3 LYS A 13 9.856 -10.704 -15.274 1.00 22.45 H new ATOM 0 HG2 LYS A 13 11.888 -9.662 -14.716 1.00 31.10 H new ATOM 0 HG3 LYS A 13 11.121 -8.135 -14.327 1.00 31.10 H new ATOM 0 HD2 LYS A 13 11.650 -9.030 -12.215 1.00 73.33 H new ATOM 0 HD3 LYS A 13 9.948 -9.404 -12.397 1.00 73.33 H new ATOM 0 HE2 LYS A 13 11.997 -11.409 -13.336 1.00 4.22 H new ATOM 0 HE3 LYS A 13 11.674 -11.265 -11.620 1.00 4.22 H new ATOM 0 HZ1 LYS A 13 10.103 -12.781 -12.152 1.00 51.54 H new ATOM 0 HZ2 LYS A 13 9.188 -11.394 -12.502 1.00 51.54 H new ATOM 0 HZ3 LYS A 13 9.944 -12.250 -13.758 1.00 51.54 H new ATOM 226 N ASN A 14 8.071 -8.919 -18.237 1.00 32.51 N ATOM 227 CA ASN A 14 7.139 -9.526 -19.181 1.00 43.55 C ATOM 228 C ASN A 14 7.523 -9.185 -20.618 1.00 63.43 C ATOM 229 O ASN A 14 6.820 -8.458 -21.320 1.00 34.52 O ATOM 230 CB ASN A 14 5.712 -9.052 -18.897 1.00 64.34 C ATOM 231 CG ASN A 14 4.669 -9.930 -19.561 1.00 61.33 C ATOM 232 OD1 ASN A 14 4.405 -9.673 -20.837 1.00 52.32 O flip ATOM 233 ND2 ASN A 14 4.108 -10.829 -18.934 1.00 61.42 N flip ATOM 0 H ASN A 14 8.321 -7.954 -18.452 1.00 32.51 H new ATOM 0 HA ASN A 14 7.187 -10.608 -19.057 1.00 43.55 H new ATOM 0 HB2 ASN A 14 5.543 -9.042 -17.820 1.00 64.34 H new ATOM 0 HB3 ASN A 14 5.596 -8.026 -19.247 1.00 64.34 H new ATOM 0 HD21 ASN A 14 4.342 -10.991 -17.955 1.00 61.42 H new ATOM 0 HD22 ASN A 14 3.409 -11.412 -19.394 1.00 61.42 H new ATOM 240 N PRO A 15 8.667 -9.723 -21.068 1.00 73.43 N ATOM 241 CA PRO A 15 9.170 -9.492 -22.426 1.00 31.14 C ATOM 242 C PRO A 15 8.315 -10.179 -23.486 1.00 2.54 C ATOM 243 O PRO A 15 8.475 -9.933 -24.681 1.00 72.14 O ATOM 244 CB PRO A 15 10.573 -10.103 -22.392 1.00 42.25 C ATOM 245 CG PRO A 15 10.513 -11.132 -21.317 1.00 61.01 C ATOM 246 CD PRO A 15 9.556 -10.599 -20.287 1.00 71.30 C ATOM 0 HA PRO A 15 9.156 -8.435 -22.692 1.00 31.14 H new ATOM 0 HB2 PRO A 15 10.834 -10.548 -23.352 1.00 42.25 H new ATOM 0 HB3 PRO A 15 11.328 -9.348 -22.175 1.00 42.25 H new ATOM 0 HG2 PRO A 15 10.169 -12.088 -21.711 1.00 61.01 H new ATOM 0 HG3 PRO A 15 11.499 -11.301 -20.883 1.00 61.01 H new ATOM 0 HD2 PRO A 15 9.002 -11.402 -19.800 1.00 71.30 H new ATOM 0 HD3 PRO A 15 10.075 -10.048 -19.503 1.00 71.30 H new ATOM 254 N LYS A 16 7.407 -11.040 -23.040 1.00 12.32 N ATOM 255 CA LYS A 16 6.525 -11.761 -23.949 1.00 73.24 C ATOM 256 C LYS A 16 5.507 -10.818 -24.583 1.00 44.23 C ATOM 257 O LYS A 16 5.127 -10.988 -25.742 1.00 11.23 O ATOM 258 CB LYS A 16 5.800 -12.885 -23.205 1.00 55.33 C ATOM 259 CG LYS A 16 4.831 -12.387 -22.146 1.00 42.14 C ATOM 260 CD LYS A 16 4.087 -13.536 -21.486 1.00 44.15 C ATOM 261 CE LYS A 16 3.004 -14.094 -22.396 1.00 72.12 C ATOM 262 NZ LYS A 16 1.908 -14.741 -21.622 1.00 43.30 N ATOM 0 H LYS A 16 7.263 -11.255 -22.054 1.00 12.32 H new ATOM 0 HA LYS A 16 7.136 -12.193 -24.741 1.00 73.24 H new ATOM 0 HB2 LYS A 16 5.255 -13.494 -23.926 1.00 55.33 H new ATOM 0 HB3 LYS A 16 6.539 -13.533 -22.734 1.00 55.33 H new ATOM 0 HG2 LYS A 16 5.376 -11.823 -21.389 1.00 42.14 H new ATOM 0 HG3 LYS A 16 4.115 -11.702 -22.600 1.00 42.14 H new ATOM 0 HD2 LYS A 16 4.791 -14.327 -21.229 1.00 44.15 H new ATOM 0 HD3 LYS A 16 3.639 -13.193 -20.553 1.00 44.15 H new ATOM 0 HE2 LYS A 16 2.592 -13.290 -23.006 1.00 72.12 H new ATOM 0 HE3 LYS A 16 3.443 -14.820 -23.080 1.00 72.12 H new ATOM 0 HZ1 LYS A 16 1.190 -15.109 -22.278 1.00 43.30 H new ATOM 0 HZ2 LYS A 16 2.296 -15.525 -21.059 1.00 43.30 H new ATOM 0 HZ3 LYS A 16 1.472 -14.042 -20.987 1.00 43.30 H new ATOM 276 N ARG A 17 5.072 -9.823 -23.817 1.00 42.22 N ATOM 277 CA ARG A 17 4.099 -8.852 -24.305 1.00 24.44 C ATOM 278 C ARG A 17 4.694 -7.447 -24.320 1.00 62.34 C ATOM 279 O ARG A 17 4.257 -6.586 -25.084 1.00 63.21 O ATOM 280 CB ARG A 17 2.843 -8.876 -23.433 1.00 33.14 C ATOM 281 CG ARG A 17 1.559 -8.625 -24.207 1.00 61.30 C ATOM 282 CD ARG A 17 0.496 -9.660 -23.874 1.00 62.50 C ATOM 283 NE ARG A 17 0.472 -10.752 -24.844 1.00 23.00 N ATOM 284 CZ ARG A 17 -0.532 -11.614 -24.955 1.00 62.51 C ATOM 285 NH1 ARG A 17 -1.589 -11.513 -24.161 1.00 43.51 N ATOM 286 NH2 ARG A 17 -0.480 -12.581 -25.863 1.00 33.24 N ATOM 0 H ARG A 17 5.378 -9.668 -22.856 1.00 42.22 H new ATOM 0 HA ARG A 17 3.830 -9.125 -25.325 1.00 24.44 H new ATOM 0 HB2 ARG A 17 2.774 -9.844 -22.936 1.00 33.14 H new ATOM 0 HB3 ARG A 17 2.939 -8.122 -22.651 1.00 33.14 H new ATOM 0 HG2 ARG A 17 1.183 -7.628 -23.976 1.00 61.30 H new ATOM 0 HG3 ARG A 17 1.767 -8.647 -25.277 1.00 61.30 H new ATOM 0 HD2 ARG A 17 0.682 -10.063 -22.879 1.00 62.50 H new ATOM 0 HD3 ARG A 17 -0.482 -9.179 -23.845 1.00 62.50 H new ATOM 0 HE ARG A 17 1.270 -10.858 -25.470 1.00 23.00 H new ATOM 0 HH11 ARG A 17 -1.633 -10.771 -23.462 1.00 43.51 H new ATOM 0 HH12 ARG A 17 -2.358 -12.177 -24.249 1.00 43.51 H new ATOM 0 HH21 ARG A 17 0.331 -12.662 -26.476 1.00 33.24 H new ATOM 0 HH22 ARG A 17 -1.251 -13.243 -25.948 1.00 33.24 H new ATOM 300 N ARG A 18 5.692 -7.223 -23.472 1.00 63.31 N ATOM 301 CA ARG A 18 6.346 -5.923 -23.387 1.00 54.33 C ATOM 302 C ARG A 18 7.564 -5.865 -24.305 1.00 35.21 C ATOM 303 O ARG A 18 7.777 -6.756 -25.127 1.00 72.14 O ATOM 304 CB ARG A 18 6.766 -5.632 -21.945 1.00 60.44 C ATOM 305 CG ARG A 18 5.652 -5.840 -20.933 1.00 13.33 C ATOM 306 CD ARG A 18 4.553 -4.801 -21.093 1.00 10.43 C ATOM 307 NE ARG A 18 5.087 -3.442 -21.135 1.00 13.22 N ATOM 308 CZ ARG A 18 4.428 -2.409 -21.648 1.00 75.01 C ATOM 309 NH1 ARG A 18 3.216 -2.579 -22.160 1.00 23.33 N ATOM 310 NH2 ARG A 18 4.980 -1.202 -21.650 1.00 31.51 N ATOM 0 H ARG A 18 6.066 -7.925 -22.834 1.00 63.31 H new ATOM 0 HA ARG A 18 5.633 -5.165 -23.710 1.00 54.33 H new ATOM 0 HB2 ARG A 18 7.607 -6.274 -21.684 1.00 60.44 H new ATOM 0 HB3 ARG A 18 7.118 -4.603 -21.879 1.00 60.44 H new ATOM 0 HG2 ARG A 18 5.231 -6.838 -21.054 1.00 13.33 H new ATOM 0 HG3 ARG A 18 6.061 -5.786 -19.924 1.00 13.33 H new ATOM 0 HD2 ARG A 18 3.996 -5.000 -22.009 1.00 10.43 H new ATOM 0 HD3 ARG A 18 3.848 -4.888 -20.266 1.00 10.43 H new ATOM 0 HE ARG A 18 6.017 -3.277 -20.749 1.00 13.22 H new ATOM 0 HH11 ARG A 18 2.788 -3.505 -22.160 1.00 23.33 H new ATOM 0 HH12 ARG A 18 2.712 -1.784 -22.553 1.00 23.33 H new ATOM 0 HH21 ARG A 18 5.912 -1.067 -21.257 1.00 31.51 H new ATOM 0 HH22 ARG A 18 4.473 -0.410 -22.044 1.00 31.51 H new ATOM 324 N PHE A 19 8.359 -4.811 -24.158 1.00 50.14 N ATOM 325 CA PHE A 19 9.555 -4.636 -24.975 1.00 13.13 C ATOM 326 C PHE A 19 10.817 -4.807 -24.134 1.00 52.32 C ATOM 327 O PHE A 19 10.758 -4.835 -22.905 1.00 14.12 O ATOM 328 CB PHE A 19 9.550 -3.255 -25.634 1.00 23.21 C ATOM 329 CG PHE A 19 8.784 -3.210 -26.925 1.00 43.21 C ATOM 330 CD1 PHE A 19 9.276 -3.833 -28.060 1.00 65.33 C ATOM 331 CD2 PHE A 19 7.572 -2.543 -27.004 1.00 3.13 C ATOM 332 CE1 PHE A 19 8.574 -3.794 -29.250 1.00 11.20 C ATOM 333 CE2 PHE A 19 6.865 -2.500 -28.190 1.00 62.44 C ATOM 334 CZ PHE A 19 7.367 -3.126 -29.315 1.00 41.52 C ATOM 0 H PHE A 19 8.197 -4.065 -23.481 1.00 50.14 H new ATOM 0 HA PHE A 19 9.551 -5.401 -25.751 1.00 13.13 H new ATOM 0 HB2 PHE A 19 9.121 -2.532 -24.941 1.00 23.21 H new ATOM 0 HB3 PHE A 19 10.579 -2.946 -25.820 1.00 23.21 H new ATOM 0 HD1 PHE A 19 10.220 -4.356 -28.015 1.00 65.33 H new ATOM 0 HD2 PHE A 19 7.175 -2.051 -26.128 1.00 3.13 H new ATOM 0 HE1 PHE A 19 8.969 -4.285 -30.127 1.00 11.20 H new ATOM 0 HE2 PHE A 19 5.921 -1.978 -28.238 1.00 62.44 H new ATOM 0 HZ PHE A 19 6.816 -3.093 -30.244 1.00 41.52 H new ATOM 344 N ARG A 20 11.957 -4.921 -24.807 1.00 2.23 N ATOM 345 CA ARG A 20 13.234 -5.091 -24.123 1.00 54.31 C ATOM 346 C ARG A 20 13.418 -4.029 -23.043 1.00 55.30 C ATOM 347 O ARG A 20 12.733 -3.006 -23.041 1.00 12.53 O ATOM 348 CB ARG A 20 14.387 -5.019 -25.126 1.00 31.14 C ATOM 349 CG ARG A 20 15.329 -6.210 -25.057 1.00 32.14 C ATOM 350 CD ARG A 20 14.595 -7.516 -25.318 1.00 63.22 C ATOM 351 NE ARG A 20 15.340 -8.391 -26.221 1.00 15.53 N ATOM 352 CZ ARG A 20 15.353 -8.244 -27.541 1.00 32.11 C ATOM 353 NH1 ARG A 20 14.666 -7.262 -28.109 1.00 62.53 N ATOM 354 NH2 ARG A 20 16.054 -9.080 -28.295 1.00 64.24 N ATOM 0 H ARG A 20 12.023 -4.899 -25.825 1.00 2.23 H new ATOM 0 HA ARG A 20 13.235 -6.072 -23.648 1.00 54.31 H new ATOM 0 HB2 ARG A 20 13.977 -4.949 -26.134 1.00 31.14 H new ATOM 0 HB3 ARG A 20 14.955 -4.106 -24.949 1.00 31.14 H new ATOM 0 HG2 ARG A 20 16.127 -6.087 -25.789 1.00 32.14 H new ATOM 0 HG3 ARG A 20 15.800 -6.246 -24.075 1.00 32.14 H new ATOM 0 HD2 ARG A 20 14.424 -8.031 -24.373 1.00 63.22 H new ATOM 0 HD3 ARG A 20 13.616 -7.302 -25.746 1.00 63.22 H new ATOM 0 HE ARG A 20 15.879 -9.156 -25.816 1.00 15.53 H new ATOM 0 HH11 ARG A 20 14.126 -6.617 -27.532 1.00 62.53 H new ATOM 0 HH12 ARG A 20 14.678 -7.151 -29.123 1.00 62.53 H new ATOM 0 HH21 ARG A 20 16.583 -9.836 -27.861 1.00 64.24 H new ATOM 0 HH22 ARG A 20 16.064 -8.967 -29.309 1.00 64.24 H new ATOM 368 N PHE A 21 14.346 -4.279 -22.126 1.00 62.21 N ATOM 369 CA PHE A 21 14.619 -3.346 -21.040 1.00 4.33 C ATOM 370 C PHE A 21 16.122 -3.176 -20.833 1.00 53.34 C ATOM 371 O PHE A 21 16.708 -2.174 -21.245 1.00 52.13 O ATOM 372 CB PHE A 21 13.967 -3.833 -19.744 1.00 43.11 C ATOM 373 CG PHE A 21 12.467 -3.861 -19.802 1.00 73.53 C ATOM 374 CD1 PHE A 21 11.733 -2.693 -19.675 1.00 33.20 C ATOM 375 CD2 PHE A 21 11.790 -5.057 -19.984 1.00 30.04 C ATOM 376 CE1 PHE A 21 10.352 -2.716 -19.728 1.00 53.05 C ATOM 377 CE2 PHE A 21 10.409 -5.086 -20.038 1.00 43.23 C ATOM 378 CZ PHE A 21 9.689 -3.914 -19.909 1.00 63.24 C ATOM 0 H PHE A 21 14.922 -5.121 -22.113 1.00 62.21 H new ATOM 0 HA PHE A 21 14.195 -2.379 -21.311 1.00 4.33 H new ATOM 0 HB2 PHE A 21 14.333 -4.834 -19.517 1.00 43.11 H new ATOM 0 HB3 PHE A 21 14.279 -3.186 -18.924 1.00 43.11 H new ATOM 0 HD1 PHE A 21 12.246 -1.753 -19.533 1.00 33.20 H new ATOM 0 HD2 PHE A 21 12.348 -5.976 -20.085 1.00 30.04 H new ATOM 0 HE1 PHE A 21 9.792 -1.798 -19.628 1.00 53.05 H new ATOM 0 HE2 PHE A 21 9.893 -6.024 -20.181 1.00 43.23 H new ATOM 0 HZ PHE A 21 8.610 -3.935 -19.950 1.00 63.24 H new ATOM 388 N THR A 22 16.740 -4.162 -20.192 1.00 23.13 N ATOM 389 CA THR A 22 18.173 -4.122 -19.928 1.00 62.34 C ATOM 390 C THR A 22 18.600 -2.753 -19.412 1.00 55.22 C ATOM 391 O THR A 22 19.690 -2.275 -19.721 1.00 44.44 O ATOM 392 CB THR A 22 18.986 -4.458 -21.193 1.00 43.40 C ATOM 393 OG1 THR A 22 18.431 -3.781 -22.326 1.00 73.13 O ATOM 394 CG2 THR A 22 18.998 -5.957 -21.447 1.00 21.41 C ATOM 0 H THR A 22 16.271 -4.999 -19.846 1.00 23.13 H new ATOM 0 HA THR A 22 18.375 -4.873 -19.164 1.00 62.34 H new ATOM 0 HB THR A 22 20.012 -4.124 -21.038 1.00 43.40 H new ATOM 0 HG1 THR A 22 18.081 -2.909 -22.047 1.00 73.13 H new ATOM 0 HG21 THR A 22 19.578 -6.169 -22.345 1.00 21.41 H new ATOM 0 HG22 THR A 22 19.448 -6.467 -20.595 1.00 21.41 H new ATOM 0 HG23 THR A 22 17.976 -6.311 -21.583 1.00 21.41 H new ATOM 402 N ALA A 23 17.732 -2.127 -18.624 1.00 4.44 N ATOM 403 CA ALA A 23 18.021 -0.813 -18.062 1.00 51.21 C ATOM 404 C ALA A 23 19.420 -0.770 -17.457 1.00 12.43 C ATOM 405 O ALA A 23 20.104 0.250 -17.525 1.00 4.25 O ATOM 406 CB ALA A 23 16.979 -0.446 -17.015 1.00 44.45 C ATOM 0 H ALA A 23 16.823 -2.508 -18.360 1.00 4.44 H new ATOM 0 HA ALA A 23 17.981 -0.083 -18.870 1.00 51.21 H new ATOM 0 HB1 ALA A 23 17.207 0.537 -16.604 1.00 44.45 H new ATOM 0 HB2 ALA A 23 15.991 -0.426 -17.476 1.00 44.45 H new ATOM 0 HB3 ALA A 23 16.991 -1.186 -16.215 1.00 44.45 H new ATOM 412 N ASN A 24 19.838 -1.884 -16.865 1.00 11.44 N ATOM 413 CA ASN A 24 21.156 -1.972 -16.246 1.00 34.12 C ATOM 414 C ASN A 24 21.839 -3.288 -16.606 1.00 54.10 C ATOM 415 O ASN A 24 21.676 -4.294 -15.915 1.00 34.32 O ATOM 416 CB ASN A 24 21.038 -1.845 -14.726 1.00 34.24 C ATOM 417 CG ASN A 24 20.218 -0.639 -14.308 1.00 23.42 C ATOM 418 OD1 ASN A 24 19.101 -0.777 -13.809 1.00 42.20 O ATOM 419 ND2 ASN A 24 20.771 0.551 -14.511 1.00 25.34 N ATOM 0 H ASN A 24 19.284 -2.738 -16.801 1.00 11.44 H new ATOM 0 HA ASN A 24 21.764 -1.151 -16.626 1.00 34.12 H new ATOM 0 HB2 ASN A 24 20.581 -2.749 -14.323 1.00 34.24 H new ATOM 0 HB3 ASN A 24 22.035 -1.771 -14.292 1.00 34.24 H new ATOM 0 HD21 ASN A 24 20.267 1.399 -14.250 1.00 25.34 H new ATOM 0 HD22 ASN A 24 21.700 0.617 -14.928 1.00 25.34 H new ATOM 426 N LEU A 25 22.604 -3.273 -17.692 1.00 1.35 N ATOM 427 CA LEU A 25 23.313 -4.464 -18.144 1.00 64.53 C ATOM 428 C LEU A 25 24.500 -4.770 -17.236 1.00 31.03 C ATOM 429 O LEU A 25 25.633 -4.387 -17.528 1.00 33.23 O ATOM 430 CB LEU A 25 23.794 -4.280 -19.585 1.00 13.42 C ATOM 431 CG LEU A 25 24.118 -5.561 -20.354 1.00 5.14 C ATOM 432 CD1 LEU A 25 22.850 -6.351 -20.634 1.00 53.14 C ATOM 433 CD2 LEU A 25 24.844 -5.235 -21.651 1.00 2.01 C ATOM 0 H LEU A 25 22.749 -2.449 -18.276 1.00 1.35 H new ATOM 0 HA LEU A 25 22.621 -5.305 -18.102 1.00 64.53 H new ATOM 0 HB2 LEU A 25 23.028 -3.734 -20.135 1.00 13.42 H new ATOM 0 HB3 LEU A 25 24.685 -3.653 -19.572 1.00 13.42 H new ATOM 0 HG LEU A 25 24.775 -6.175 -19.738 1.00 5.14 H new ATOM 0 HD11 LEU A 25 23.101 -7.259 -21.182 1.00 53.14 H new ATOM 0 HD12 LEU A 25 22.371 -6.616 -19.692 1.00 53.14 H new ATOM 0 HD13 LEU A 25 22.168 -5.745 -21.230 1.00 53.14 H new ATOM 0 HD21 LEU A 25 25.067 -6.159 -22.185 1.00 2.01 H new ATOM 0 HD22 LEU A 25 24.212 -4.600 -22.272 1.00 2.01 H new ATOM 0 HD23 LEU A 25 25.774 -4.713 -21.426 1.00 2.01 H new ATOM 445 N SER A 26 24.232 -5.464 -16.134 1.00 51.31 N ATOM 446 CA SER A 26 25.277 -5.820 -15.182 1.00 1.24 C ATOM 447 C SER A 26 26.167 -4.619 -14.878 1.00 45.31 C ATOM 448 O SER A 26 27.354 -4.770 -14.591 1.00 52.12 O ATOM 449 CB SER A 26 26.124 -6.971 -15.728 1.00 35.31 C ATOM 450 OG SER A 26 26.340 -6.829 -17.121 1.00 74.12 O ATOM 0 H SER A 26 23.300 -5.791 -15.879 1.00 51.31 H new ATOM 0 HA SER A 26 24.797 -6.139 -14.257 1.00 1.24 H new ATOM 0 HB2 SER A 26 27.082 -6.999 -15.209 1.00 35.31 H new ATOM 0 HB3 SER A 26 25.626 -7.920 -15.529 1.00 35.31 H new ATOM 0 HG SER A 26 26.460 -5.881 -17.338 1.00 74.12 H new TER 456 SER A 26