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+ 167:sc= -0.149 (180deg=-0.764) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.607 K(o=0.61,f=-0.048) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00372) USER MOD Single : A 14 ASN : amide:sc= -2.79 K(o=-2.8,f=-0.43) USER MOD Single : A 16 LYS NZ :NH3+ -139:sc= -0.228 (180deg=-1.73!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0837 X(o=-0.084,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.901 1.748 -1.770 1.00 51.44 N ATOM 2 CA VAL A 1 2.387 1.484 -3.120 1.00 14.25 C ATOM 3 C VAL A 1 2.163 0.027 -3.509 1.00 10.33 C ATOM 4 O VAL A 1 2.909 -0.533 -4.313 1.00 75.40 O ATOM 5 CB VAL A 1 3.885 1.815 -3.251 1.00 40.34 C ATOM 6 CG1 VAL A 1 4.092 3.318 -3.363 1.00 42.14 C ATOM 7 CG2 VAL A 1 4.661 1.248 -2.073 1.00 4.04 C ATOM 0 H1 VAL A 1 2.257 2.670 -1.447 1.00 51.44 H new ATOM 0 H2 VAL A 1 0.861 1.759 -1.771 1.00 51.44 H new ATOM 0 H3 VAL A 1 2.238 1.003 -1.128 1.00 51.44 H new ATOM 0 HA VAL A 1 1.820 2.128 -3.793 1.00 14.25 H new ATOM 0 HB VAL A 1 4.263 1.351 -4.162 1.00 40.34 H new ATOM 0 HG11 VAL A 1 5.157 3.533 -3.455 1.00 42.14 H new ATOM 0 HG12 VAL A 1 3.569 3.693 -4.243 1.00 42.14 H new ATOM 0 HG13 VAL A 1 3.699 3.807 -2.472 1.00 42.14 H new ATOM 0 HG21 VAL A 1 5.718 1.492 -2.182 1.00 4.04 H new ATOM 0 HG22 VAL A 1 4.283 1.680 -1.146 1.00 4.04 H new ATOM 0 HG23 VAL A 1 4.539 0.165 -2.044 1.00 4.04 H new ATOM 17 N LEU A 2 1.132 -0.581 -2.934 1.00 34.24 N ATOM 18 CA LEU A 2 0.808 -1.975 -3.220 1.00 42.55 C ATOM 19 C LEU A 2 0.541 -2.176 -4.709 1.00 22.24 C ATOM 20 O LEU A 2 1.124 -3.057 -5.339 1.00 63.32 O ATOM 21 CB LEU A 2 -0.411 -2.413 -2.408 1.00 31.33 C ATOM 22 CG LEU A 2 -0.530 -3.913 -2.132 1.00 50.34 C ATOM 23 CD1 LEU A 2 -0.723 -4.680 -3.431 1.00 35.21 C ATOM 24 CD2 LEU A 2 0.699 -4.418 -1.390 1.00 52.32 C ATOM 0 H LEU A 2 0.505 -0.131 -2.267 1.00 34.24 H new ATOM 0 HA LEU A 2 1.664 -2.587 -2.936 1.00 42.55 H new ATOM 0 HB2 LEU A 2 -0.394 -1.888 -1.453 1.00 31.33 H new ATOM 0 HB3 LEU A 2 -1.309 -2.088 -2.934 1.00 31.33 H new ATOM 0 HG LEU A 2 -1.404 -4.079 -1.502 1.00 50.34 H new ATOM 0 HD11 LEU A 2 -0.806 -5.745 -3.216 1.00 35.21 H new ATOM 0 HD12 LEU A 2 -1.633 -4.338 -3.924 1.00 35.21 H new ATOM 0 HD13 LEU A 2 0.131 -4.507 -4.086 1.00 35.21 H new ATOM 0 HD21 LEU A 2 0.597 -5.487 -1.202 1.00 52.32 H new ATOM 0 HD22 LEU A 2 1.588 -4.239 -1.995 1.00 52.32 H new ATOM 0 HD23 LEU A 2 0.793 -3.890 -0.441 1.00 52.32 H new ATOM 36 N GLU A 3 -0.342 -1.352 -5.263 1.00 75.22 N ATOM 37 CA GLU A 3 -0.685 -1.440 -6.678 1.00 30.22 C ATOM 38 C GLU A 3 0.561 -1.309 -7.548 1.00 43.45 C ATOM 39 O GLU A 3 0.603 -1.807 -8.673 1.00 74.44 O ATOM 40 CB GLU A 3 -1.697 -0.354 -7.049 1.00 22.11 C ATOM 41 CG GLU A 3 -1.084 1.030 -7.180 1.00 24.02 C ATOM 42 CD GLU A 3 -2.024 2.130 -6.728 1.00 33.00 C ATOM 43 OE1 GLU A 3 -2.532 2.045 -5.590 1.00 54.13 O ATOM 44 OE2 GLU A 3 -2.253 3.075 -7.511 1.00 43.13 O ATOM 0 H GLU A 3 -0.833 -0.616 -4.755 1.00 75.22 H new ATOM 0 HA GLU A 3 -1.131 -2.418 -6.858 1.00 30.22 H new ATOM 0 HB2 GLU A 3 -2.175 -0.621 -7.992 1.00 22.11 H new ATOM 0 HB3 GLU A 3 -2.480 -0.325 -6.292 1.00 22.11 H new ATOM 0 HG2 GLU A 3 -0.168 1.075 -6.590 1.00 24.02 H new ATOM 0 HG3 GLU A 3 -0.803 1.202 -8.219 1.00 24.02 H new ATOM 51 N LYS A 4 1.576 -0.633 -7.020 1.00 40.34 N ATOM 52 CA LYS A 4 2.825 -0.435 -7.747 1.00 13.42 C ATOM 53 C LYS A 4 3.667 -1.706 -7.738 1.00 72.34 C ATOM 54 O LYS A 4 4.519 -1.903 -8.605 1.00 34.41 O ATOM 55 CB LYS A 4 3.619 0.720 -7.132 1.00 31.24 C ATOM 56 CG LYS A 4 3.499 2.021 -7.906 1.00 3.12 C ATOM 57 CD LYS A 4 2.353 2.874 -7.389 1.00 75.25 C ATOM 58 CE LYS A 4 1.735 3.709 -8.501 1.00 33.34 C ATOM 59 NZ LYS A 4 2.544 4.923 -8.798 1.00 21.31 N ATOM 0 H LYS A 4 1.558 -0.213 -6.091 1.00 40.34 H new ATOM 0 HA LYS A 4 2.580 -0.190 -8.780 1.00 13.42 H new ATOM 0 HB2 LYS A 4 3.276 0.882 -6.110 1.00 31.24 H new ATOM 0 HB3 LYS A 4 4.670 0.437 -7.074 1.00 31.24 H new ATOM 0 HG2 LYS A 4 4.432 2.579 -7.829 1.00 3.12 H new ATOM 0 HG3 LYS A 4 3.344 1.804 -8.963 1.00 3.12 H new ATOM 0 HD2 LYS A 4 1.591 2.232 -6.948 1.00 75.25 H new ATOM 0 HD3 LYS A 4 2.715 3.530 -6.597 1.00 75.25 H new ATOM 0 HE2 LYS A 4 1.645 3.103 -9.403 1.00 33.34 H new ATOM 0 HE3 LYS A 4 0.726 4.006 -8.214 1.00 33.34 H new ATOM 0 HZ1 LYS A 4 2.090 5.465 -9.561 1.00 21.31 H new ATOM 0 HZ2 LYS A 4 2.609 5.514 -7.945 1.00 21.31 H new ATOM 0 HZ3 LYS A 4 3.499 4.639 -9.096 1.00 21.31 H new ATOM 73 N TRP A 5 3.422 -2.566 -6.756 1.00 52.30 N ATOM 74 CA TRP A 5 4.157 -3.820 -6.637 1.00 2.43 C ATOM 75 C TRP A 5 3.474 -4.929 -7.428 1.00 71.04 C ATOM 76 O TRP A 5 4.128 -5.855 -7.908 1.00 60.02 O ATOM 77 CB TRP A 5 4.279 -4.225 -5.167 1.00 32.40 C ATOM 78 CG TRP A 5 4.899 -3.166 -4.308 1.00 4.05 C ATOM 79 CD1 TRP A 5 4.423 -2.692 -3.119 1.00 12.50 C ATOM 80 CD2 TRP A 5 6.110 -2.449 -4.572 1.00 1.33 C ATOM 81 NE1 TRP A 5 5.264 -1.722 -2.628 1.00 63.32 N ATOM 82 CE2 TRP A 5 6.307 -1.556 -3.500 1.00 42.53 C ATOM 83 CE3 TRP A 5 7.048 -2.475 -5.607 1.00 73.45 C ATOM 84 CZ2 TRP A 5 7.402 -0.698 -3.438 1.00 64.14 C ATOM 85 CZ3 TRP A 5 8.134 -1.623 -5.545 1.00 31.53 C ATOM 86 CH2 TRP A 5 8.305 -0.745 -4.466 1.00 74.23 C ATOM 0 H TRP A 5 2.720 -2.418 -6.031 1.00 52.30 H new ATOM 0 HA TRP A 5 5.155 -3.668 -7.049 1.00 2.43 H new ATOM 0 HB2 TRP A 5 3.288 -4.463 -4.780 1.00 32.40 H new ATOM 0 HB3 TRP A 5 4.875 -5.135 -5.097 1.00 32.40 H new ATOM 0 HD1 TRP A 5 3.518 -3.030 -2.635 1.00 12.50 H new ATOM 0 HE1 TRP A 5 5.133 -1.209 -1.756 1.00 63.32 H new ATOM 0 HE3 TRP A 5 6.926 -3.150 -6.442 1.00 73.45 H new ATOM 0 HZ2 TRP A 5 7.534 -0.019 -2.608 1.00 64.14 H new ATOM 0 HZ3 TRP A 5 8.863 -1.634 -6.341 1.00 31.53 H new ATOM 0 HH2 TRP A 5 9.166 -0.093 -4.445 1.00 74.23 H new ATOM 97 N ARG A 6 2.155 -4.829 -7.562 1.00 23.35 N ATOM 98 CA ARG A 6 1.384 -5.826 -8.295 1.00 11.33 C ATOM 99 C ARG A 6 1.397 -5.529 -9.791 1.00 74.55 C ATOM 100 O ARG A 6 1.155 -6.414 -10.611 1.00 71.33 O ATOM 101 CB ARG A 6 -0.057 -5.863 -7.784 1.00 35.14 C ATOM 102 CG ARG A 6 -0.641 -7.265 -7.709 1.00 52.45 C ATOM 103 CD ARG A 6 -2.150 -7.250 -7.899 1.00 20.30 C ATOM 104 NE ARG A 6 -2.857 -7.026 -6.641 1.00 54.33 N ATOM 105 CZ ARG A 6 -4.114 -6.602 -6.571 1.00 15.03 C ATOM 106 NH1 ARG A 6 -4.799 -6.359 -7.680 1.00 42.11 N ATOM 107 NH2 ARG A 6 -4.690 -6.421 -5.389 1.00 24.23 N ATOM 0 H ARG A 6 1.599 -4.068 -7.173 1.00 23.35 H new ATOM 0 HA ARG A 6 1.845 -6.800 -8.131 1.00 11.33 H new ATOM 0 HB2 ARG A 6 -0.094 -5.410 -6.793 1.00 35.14 H new ATOM 0 HB3 ARG A 6 -0.681 -5.253 -8.437 1.00 35.14 H new ATOM 0 HG2 ARG A 6 -0.183 -7.893 -8.473 1.00 52.45 H new ATOM 0 HG3 ARG A 6 -0.399 -7.710 -6.744 1.00 52.45 H new ATOM 0 HD2 ARG A 6 -2.418 -6.468 -8.610 1.00 20.30 H new ATOM 0 HD3 ARG A 6 -2.471 -8.198 -8.331 1.00 20.30 H new ATOM 0 HE ARG A 6 -2.359 -7.205 -5.769 1.00 54.33 H new ATOM 0 HH11 ARG A 6 -4.361 -6.498 -8.591 1.00 42.11 H new ATOM 0 HH12 ARG A 6 -5.764 -6.034 -7.622 1.00 42.11 H new ATOM 0 HH21 ARG A 6 -4.167 -6.607 -4.533 1.00 24.23 H new ATOM 0 HH22 ARG A 6 -5.655 -6.095 -5.337 1.00 24.23 H new ATOM 121 N ASN A 7 1.680 -4.278 -10.140 1.00 34.44 N ATOM 122 CA ASN A 7 1.723 -3.865 -11.538 1.00 33.14 C ATOM 123 C ASN A 7 3.140 -3.971 -12.093 1.00 32.22 C ATOM 124 O ASN A 7 3.339 -4.050 -13.306 1.00 10.52 O ATOM 125 CB ASN A 7 1.212 -2.430 -11.683 1.00 21.13 C ATOM 126 CG ASN A 7 -0.293 -2.367 -11.861 1.00 24.13 C ATOM 127 OD1 ASN A 7 -0.842 -2.943 -12.800 1.00 13.12 O ATOM 128 ND2 ASN A 7 -0.966 -1.665 -10.957 1.00 51.42 N ATOM 0 H ASN A 7 1.883 -3.533 -9.474 1.00 34.44 H new ATOM 0 HA ASN A 7 1.078 -4.533 -12.109 1.00 33.14 H new ATOM 0 HB2 ASN A 7 1.495 -1.856 -10.801 1.00 21.13 H new ATOM 0 HB3 ASN A 7 1.696 -1.960 -12.539 1.00 21.13 H new ATOM 0 HD21 ASN A 7 -1.981 -1.587 -11.024 1.00 51.42 H new ATOM 0 HD22 ASN A 7 -0.468 -1.204 -10.195 1.00 51.42 H new ATOM 135 N LEU A 8 4.121 -3.974 -11.198 1.00 2.35 N ATOM 136 CA LEU A 8 5.521 -4.071 -11.597 1.00 51.11 C ATOM 137 C LEU A 8 5.864 -5.491 -12.036 1.00 44.33 C ATOM 138 O LEU A 8 6.352 -5.707 -13.146 1.00 42.34 O ATOM 139 CB LEU A 8 6.432 -3.647 -10.443 1.00 73.52 C ATOM 140 CG LEU A 8 6.885 -2.187 -10.447 1.00 63.24 C ATOM 141 CD1 LEU A 8 7.571 -1.838 -9.136 1.00 0.52 C ATOM 142 CD2 LEU A 8 7.813 -1.920 -11.624 1.00 74.10 C ATOM 0 H LEU A 8 3.973 -3.910 -10.191 1.00 2.35 H new ATOM 0 HA LEU A 8 5.680 -3.401 -12.442 1.00 51.11 H new ATOM 0 HB2 LEU A 8 5.912 -3.843 -9.505 1.00 73.52 H new ATOM 0 HB3 LEU A 8 7.318 -4.281 -10.454 1.00 73.52 H new ATOM 0 HG LEU A 8 6.004 -1.553 -10.553 1.00 63.24 H new ATOM 0 HD11 LEU A 8 7.887 -0.795 -9.157 1.00 0.52 H new ATOM 0 HD12 LEU A 8 6.876 -1.990 -8.310 1.00 0.52 H new ATOM 0 HD13 LEU A 8 8.443 -2.478 -9.000 1.00 0.52 H new ATOM 0 HD21 LEU A 8 8.126 -0.876 -11.611 1.00 74.10 H new ATOM 0 HD22 LEU A 8 8.690 -2.562 -11.549 1.00 74.10 H new ATOM 0 HD23 LEU A 8 7.288 -2.130 -12.556 1.00 74.10 H new ATOM 154 N CYS A 9 5.605 -6.454 -11.160 1.00 32.51 N ATOM 155 CA CYS A 9 5.885 -7.855 -11.458 1.00 2.42 C ATOM 156 C CYS A 9 5.181 -8.289 -12.739 1.00 20.52 C ATOM 157 O CYS A 9 5.643 -9.190 -13.439 1.00 2.34 O ATOM 158 CB CYS A 9 5.446 -8.743 -10.293 1.00 61.21 C ATOM 159 SG CYS A 9 6.502 -8.619 -8.831 1.00 23.31 S ATOM 0 H CYS A 9 5.202 -6.292 -10.237 1.00 32.51 H new ATOM 0 HA CYS A 9 6.960 -7.963 -11.602 1.00 2.42 H new ATOM 0 HB2 CYS A 9 4.426 -8.480 -10.014 1.00 61.21 H new ATOM 0 HB3 CYS A 9 5.428 -9.780 -10.628 1.00 61.21 H new ATOM 0 HG CYS A 9 6.048 -9.405 -7.900 1.00 23.31 H new ATOM 165 N GLY A 10 4.058 -7.644 -13.039 1.00 71.12 N ATOM 166 CA GLY A 10 3.307 -7.979 -14.235 1.00 33.42 C ATOM 167 C GLY A 10 3.991 -7.506 -15.502 1.00 3.45 C ATOM 168 O GLY A 10 3.542 -7.804 -16.608 1.00 35.31 O ATOM 0 H GLY A 10 3.655 -6.896 -12.475 1.00 71.12 H new ATOM 0 HA2 GLY A 10 3.169 -9.059 -14.282 1.00 33.42 H new ATOM 0 HA3 GLY A 10 2.314 -7.533 -14.174 1.00 33.42 H new ATOM 172 N VAL A 11 5.082 -6.763 -15.341 1.00 12.23 N ATOM 173 CA VAL A 11 5.830 -6.246 -16.481 1.00 15.34 C ATOM 174 C VAL A 11 7.221 -6.864 -16.551 1.00 4.00 C ATOM 175 O VAL A 11 7.762 -7.082 -17.636 1.00 35.25 O ATOM 176 CB VAL A 11 5.964 -4.713 -16.415 1.00 54.33 C ATOM 177 CG1 VAL A 11 6.955 -4.218 -17.458 1.00 30.35 C ATOM 178 CG2 VAL A 11 4.606 -4.051 -16.602 1.00 64.34 C ATOM 0 H VAL A 11 5.467 -6.506 -14.432 1.00 12.23 H new ATOM 0 HA VAL A 11 5.270 -6.516 -17.376 1.00 15.34 H new ATOM 0 HB VAL A 11 6.343 -4.441 -15.430 1.00 54.33 H new ATOM 0 HG11 VAL A 11 7.036 -3.133 -17.396 1.00 30.35 H new ATOM 0 HG12 VAL A 11 7.931 -4.666 -17.274 1.00 30.35 H new ATOM 0 HG13 VAL A 11 6.608 -4.500 -18.452 1.00 30.35 H new ATOM 0 HG21 VAL A 11 4.719 -2.968 -16.553 1.00 64.34 H new ATOM 0 HG22 VAL A 11 4.196 -4.329 -17.573 1.00 64.34 H new ATOM 0 HG23 VAL A 11 3.929 -4.381 -15.814 1.00 64.34 H new ATOM 188 N VAL A 12 7.798 -7.145 -15.387 1.00 34.15 N ATOM 189 CA VAL A 12 9.127 -7.740 -15.315 1.00 73.32 C ATOM 190 C VAL A 12 9.074 -9.237 -15.599 1.00 24.32 C ATOM 191 O VAL A 12 10.096 -9.863 -15.882 1.00 22.23 O ATOM 192 CB VAL A 12 9.770 -7.513 -13.935 1.00 3.35 C ATOM 193 CG1 VAL A 12 9.131 -8.417 -12.892 1.00 24.22 C ATOM 194 CG2 VAL A 12 11.272 -7.742 -14.003 1.00 25.30 C ATOM 0 H VAL A 12 7.365 -6.970 -14.480 1.00 34.15 H new ATOM 0 HA VAL A 12 9.735 -7.250 -16.075 1.00 73.32 H new ATOM 0 HB VAL A 12 9.596 -6.478 -13.639 1.00 3.35 H new ATOM 0 HG11 VAL A 12 9.599 -8.242 -11.923 1.00 24.22 H new ATOM 0 HG12 VAL A 12 8.065 -8.199 -12.825 1.00 24.22 H new ATOM 0 HG13 VAL A 12 9.270 -9.459 -13.179 1.00 24.22 H new ATOM 0 HG21 VAL A 12 11.710 -7.577 -13.019 1.00 25.30 H new ATOM 0 HG22 VAL A 12 11.470 -8.765 -14.322 1.00 25.30 H new ATOM 0 HG23 VAL A 12 11.714 -7.048 -14.718 1.00 25.30 H new ATOM 204 N LYS A 13 7.876 -9.807 -15.522 1.00 5.12 N ATOM 205 CA LYS A 13 7.688 -11.231 -15.772 1.00 24.01 C ATOM 206 C LYS A 13 6.782 -11.457 -16.978 1.00 0.42 C ATOM 207 O LYS A 13 6.231 -12.542 -17.157 1.00 43.24 O ATOM 208 CB LYS A 13 7.092 -11.912 -14.538 1.00 20.11 C ATOM 209 CG LYS A 13 8.062 -12.840 -13.827 1.00 10.21 C ATOM 210 CD LYS A 13 7.334 -13.965 -13.111 1.00 60.43 C ATOM 211 CE LYS A 13 8.239 -15.170 -12.901 1.00 40.42 C ATOM 212 NZ LYS A 13 9.383 -14.854 -12.001 1.00 53.23 N ATOM 0 H LYS A 13 7.020 -9.304 -15.288 1.00 5.12 H new ATOM 0 HA LYS A 13 8.663 -11.669 -15.986 1.00 24.01 H new ATOM 0 HB2 LYS A 13 6.755 -11.147 -13.838 1.00 20.11 H new ATOM 0 HB3 LYS A 13 6.211 -12.481 -14.837 1.00 20.11 H new ATOM 0 HG2 LYS A 13 8.761 -13.260 -14.550 1.00 10.21 H new ATOM 0 HG3 LYS A 13 8.651 -12.271 -13.108 1.00 10.21 H new ATOM 0 HD2 LYS A 13 6.971 -13.609 -12.147 1.00 60.43 H new ATOM 0 HD3 LYS A 13 6.460 -14.262 -13.691 1.00 60.43 H new ATOM 0 HE2 LYS A 13 7.659 -15.990 -12.477 1.00 40.42 H new ATOM 0 HE3 LYS A 13 8.618 -15.512 -13.864 1.00 40.42 H new ATOM 0 HZ1 LYS A 13 9.957 -15.709 -11.856 1.00 53.23 H new ATOM 0 HZ2 LYS A 13 9.970 -14.112 -12.433 1.00 53.23 H new ATOM 0 HZ3 LYS A 13 9.022 -14.520 -11.085 1.00 53.23 H new ATOM 226 N ASN A 14 6.633 -10.425 -17.802 1.00 45.41 N ATOM 227 CA ASN A 14 5.795 -10.511 -18.992 1.00 34.21 C ATOM 228 C ASN A 14 6.599 -10.194 -20.249 1.00 30.41 C ATOM 229 O ASN A 14 6.367 -9.195 -20.929 1.00 12.30 O ATOM 230 CB ASN A 14 4.609 -9.551 -18.876 1.00 73.42 C ATOM 231 CG ASN A 14 3.494 -9.890 -19.847 1.00 33.45 C ATOM 232 OD1 ASN A 14 2.508 -10.529 -19.478 1.00 71.11 O ATOM 233 ND2 ASN A 14 3.645 -9.463 -21.095 1.00 5.03 N ATOM 0 H ASN A 14 7.082 -9.519 -17.667 1.00 45.41 H new ATOM 0 HA ASN A 14 5.422 -11.532 -19.070 1.00 34.21 H new ATOM 0 HB2 ASN A 14 4.221 -9.578 -17.858 1.00 73.42 H new ATOM 0 HB3 ASN A 14 4.950 -8.532 -19.060 1.00 73.42 H new ATOM 0 HD21 ASN A 14 2.927 -9.661 -21.792 1.00 5.03 H new ATOM 0 HD22 ASN A 14 4.479 -8.937 -21.357 1.00 5.03 H new ATOM 240 N PRO A 15 7.568 -11.066 -20.567 1.00 11.24 N ATOM 241 CA PRO A 15 8.426 -10.901 -21.744 1.00 33.31 C ATOM 242 C PRO A 15 7.667 -11.119 -23.049 1.00 2.42 C ATOM 243 O PRO A 15 8.173 -10.818 -24.130 1.00 73.14 O ATOM 244 CB PRO A 15 9.493 -11.983 -21.559 1.00 51.11 C ATOM 245 CG PRO A 15 8.839 -13.020 -20.713 1.00 74.03 C ATOM 246 CD PRO A 15 7.900 -12.279 -19.801 1.00 63.23 C ATOM 0 HA PRO A 15 8.831 -9.892 -21.816 1.00 33.31 H new ATOM 0 HB2 PRO A 15 9.809 -12.395 -22.517 1.00 51.11 H new ATOM 0 HB3 PRO A 15 10.384 -11.582 -21.076 1.00 51.11 H new ATOM 0 HG2 PRO A 15 8.299 -13.741 -21.327 1.00 74.03 H new ATOM 0 HG3 PRO A 15 9.579 -13.580 -20.140 1.00 74.03 H new ATOM 0 HD2 PRO A 15 7.011 -12.868 -19.575 1.00 63.23 H new ATOM 0 HD3 PRO A 15 8.372 -12.037 -18.849 1.00 63.23 H new ATOM 254 N LYS A 16 6.451 -11.642 -22.941 1.00 31.35 N ATOM 255 CA LYS A 16 5.621 -11.899 -24.111 1.00 53.34 C ATOM 256 C LYS A 16 5.192 -10.592 -24.771 1.00 15.12 C ATOM 257 O LYS A 16 5.091 -10.507 -25.995 1.00 23.12 O ATOM 258 CB LYS A 16 4.386 -12.713 -23.718 1.00 63.54 C ATOM 259 CG LYS A 16 3.479 -12.004 -22.728 1.00 63.10 C ATOM 260 CD LYS A 16 2.279 -12.860 -22.359 1.00 41.20 C ATOM 261 CE LYS A 16 2.628 -13.873 -21.279 1.00 52.23 C ATOM 262 NZ LYS A 16 3.171 -15.133 -21.856 1.00 64.52 N ATOM 0 H LYS A 16 6.018 -11.897 -22.053 1.00 31.35 H new ATOM 0 HA LYS A 16 6.213 -12.471 -24.826 1.00 53.34 H new ATOM 0 HB2 LYS A 16 3.815 -12.948 -24.616 1.00 63.54 H new ATOM 0 HB3 LYS A 16 4.708 -13.661 -23.288 1.00 63.54 H new ATOM 0 HG2 LYS A 16 4.043 -11.759 -21.828 1.00 63.10 H new ATOM 0 HG3 LYS A 16 3.137 -11.062 -23.157 1.00 63.10 H new ATOM 0 HD2 LYS A 16 1.468 -12.221 -22.011 1.00 41.20 H new ATOM 0 HD3 LYS A 16 1.916 -13.381 -23.245 1.00 41.20 H new ATOM 0 HE2 LYS A 16 3.361 -13.440 -20.598 1.00 52.23 H new ATOM 0 HE3 LYS A 16 1.739 -14.097 -20.690 1.00 52.23 H new ATOM 0 HZ1 LYS A 16 2.777 -15.948 -21.343 1.00 64.52 H new ATOM 0 HZ2 LYS A 16 2.909 -15.196 -22.860 1.00 64.52 H new ATOM 0 HZ3 LYS A 16 4.207 -15.137 -21.768 1.00 64.52 H new ATOM 276 N ARG A 17 4.941 -9.576 -23.952 1.00 13.31 N ATOM 277 CA ARG A 17 4.523 -8.273 -24.456 1.00 73.23 C ATOM 278 C ARG A 17 5.547 -7.199 -24.102 1.00 52.22 C ATOM 279 O ARG A 17 5.646 -6.175 -24.778 1.00 54.41 O ATOM 280 CB ARG A 17 3.154 -7.897 -23.885 1.00 44.44 C ATOM 281 CG ARG A 17 2.073 -8.928 -24.165 1.00 1.40 C ATOM 282 CD ARG A 17 0.897 -8.314 -24.908 1.00 51.31 C ATOM 283 NE ARG A 17 -0.043 -7.661 -24.001 1.00 34.33 N ATOM 284 CZ ARG A 17 -1.063 -6.915 -24.411 1.00 72.40 C ATOM 285 NH1 ARG A 17 -1.273 -6.729 -25.707 1.00 13.23 N ATOM 286 NH2 ARG A 17 -1.876 -6.355 -23.524 1.00 44.42 N ATOM 0 H ARG A 17 5.020 -9.630 -22.936 1.00 13.31 H new ATOM 0 HA ARG A 17 4.451 -8.337 -25.542 1.00 73.23 H new ATOM 0 HB2 ARG A 17 3.244 -7.761 -22.807 1.00 44.44 H new ATOM 0 HB3 ARG A 17 2.847 -6.938 -24.302 1.00 44.44 H new ATOM 0 HG2 ARG A 17 2.491 -9.744 -24.754 1.00 1.40 H new ATOM 0 HG3 ARG A 17 1.727 -9.358 -23.225 1.00 1.40 H new ATOM 0 HD2 ARG A 17 1.265 -7.588 -25.633 1.00 51.31 H new ATOM 0 HD3 ARG A 17 0.378 -9.090 -25.470 1.00 51.31 H new ATOM 0 HE ARG A 17 0.091 -7.784 -22.997 1.00 34.33 H new ATOM 0 HH11 ARG A 17 -0.651 -7.159 -26.391 1.00 13.23 H new ATOM 0 HH12 ARG A 17 -2.057 -6.156 -26.020 1.00 13.23 H new ATOM 0 HH21 ARG A 17 -1.718 -6.497 -22.526 1.00 44.42 H new ATOM 0 HH22 ARG A 17 -2.659 -5.782 -23.840 1.00 44.42 H new ATOM 300 N ARG A 18 6.306 -7.440 -23.038 1.00 60.13 N ATOM 301 CA ARG A 18 7.321 -6.493 -22.593 1.00 50.24 C ATOM 302 C ARG A 18 8.671 -6.800 -23.236 1.00 34.53 C ATOM 303 O ARG A 18 8.822 -7.800 -23.938 1.00 22.32 O ATOM 304 CB ARG A 18 7.449 -6.529 -21.069 1.00 44.44 C ATOM 305 CG ARG A 18 6.125 -6.359 -20.343 1.00 23.24 C ATOM 306 CD ARG A 18 5.526 -4.984 -20.590 1.00 1.41 C ATOM 307 NE ARG A 18 6.518 -3.921 -20.447 1.00 53.13 N ATOM 308 CZ ARG A 18 6.355 -2.694 -20.930 1.00 60.23 C ATOM 309 NH1 ARG A 18 5.246 -2.377 -21.583 1.00 74.14 N ATOM 310 NH2 ARG A 18 7.303 -1.782 -20.760 1.00 1.40 N ATOM 0 H ARG A 18 6.237 -8.283 -22.468 1.00 60.13 H new ATOM 0 HA ARG A 18 7.011 -5.495 -22.901 1.00 50.24 H new ATOM 0 HB2 ARG A 18 7.897 -7.477 -20.773 1.00 44.44 H new ATOM 0 HB3 ARG A 18 8.132 -5.741 -20.751 1.00 44.44 H new ATOM 0 HG2 ARG A 18 5.426 -7.126 -20.675 1.00 23.24 H new ATOM 0 HG3 ARG A 18 6.274 -6.505 -19.273 1.00 23.24 H new ATOM 0 HD2 ARG A 18 5.099 -4.949 -21.592 1.00 1.41 H new ATOM 0 HD3 ARG A 18 4.708 -4.814 -19.890 1.00 1.41 H new ATOM 0 HE ARG A 18 7.383 -4.132 -19.949 1.00 53.13 H new ATOM 0 HH11 ARG A 18 4.515 -3.076 -21.716 1.00 74.14 H new ATOM 0 HH12 ARG A 18 5.124 -1.434 -21.953 1.00 74.14 H new ATOM 0 HH21 ARG A 18 8.158 -2.022 -20.258 1.00 1.40 H new ATOM 0 HH22 ARG A 18 7.177 -0.840 -21.131 1.00 1.40 H new ATOM 324 N PHE A 19 9.648 -5.934 -22.991 1.00 12.04 N ATOM 325 CA PHE A 19 10.984 -6.112 -23.546 1.00 24.00 C ATOM 326 C PHE A 19 12.003 -6.371 -22.440 1.00 0.23 C ATOM 327 O PHE A 19 11.898 -5.820 -21.344 1.00 5.03 O ATOM 328 CB PHE A 19 11.393 -4.878 -24.352 1.00 42.45 C ATOM 329 CG PHE A 19 10.912 -4.905 -25.775 1.00 42.21 C ATOM 330 CD1 PHE A 19 9.557 -4.940 -26.062 1.00 21.23 C ATOM 331 CD2 PHE A 19 11.815 -4.895 -26.826 1.00 23.41 C ATOM 332 CE1 PHE A 19 9.111 -4.965 -27.370 1.00 0.13 C ATOM 333 CE2 PHE A 19 11.375 -4.920 -28.136 1.00 2.42 C ATOM 334 CZ PHE A 19 10.022 -4.956 -28.408 1.00 54.41 C ATOM 0 H PHE A 19 9.540 -5.102 -22.412 1.00 12.04 H new ATOM 0 HA PHE A 19 10.963 -6.979 -24.207 1.00 24.00 H new ATOM 0 HB2 PHE A 19 11.001 -3.987 -23.861 1.00 42.45 H new ATOM 0 HB3 PHE A 19 12.480 -4.794 -24.346 1.00 42.45 H new ATOM 0 HD1 PHE A 19 8.841 -4.948 -25.254 1.00 21.23 H new ATOM 0 HD2 PHE A 19 12.875 -4.867 -26.619 1.00 23.41 H new ATOM 0 HE1 PHE A 19 8.052 -4.992 -27.580 1.00 0.13 H new ATOM 0 HE2 PHE A 19 12.089 -4.911 -28.946 1.00 2.42 H new ATOM 0 HZ PHE A 19 9.676 -4.977 -29.431 1.00 54.41 H new ATOM 344 N ARG A 20 12.987 -7.213 -22.735 1.00 64.33 N ATOM 345 CA ARG A 20 14.024 -7.547 -21.766 1.00 61.32 C ATOM 346 C ARG A 20 14.627 -6.284 -21.158 1.00 34.33 C ATOM 347 O ARG A 20 14.882 -5.306 -21.859 1.00 45.44 O ATOM 348 CB ARG A 20 15.122 -8.381 -22.429 1.00 44.10 C ATOM 349 CG ARG A 20 15.551 -9.586 -21.608 1.00 64.02 C ATOM 350 CD ARG A 20 14.851 -10.854 -22.071 1.00 53.45 C ATOM 351 NE ARG A 20 15.800 -11.899 -22.444 1.00 50.22 N ATOM 352 CZ ARG A 20 15.437 -13.108 -22.857 1.00 41.05 C ATOM 353 NH1 ARG A 20 14.152 -13.422 -22.951 1.00 24.33 N ATOM 354 NH2 ARG A 20 16.360 -14.005 -23.179 1.00 21.51 N ATOM 0 H ARG A 20 13.088 -7.677 -23.638 1.00 64.33 H new ATOM 0 HA ARG A 20 13.566 -8.131 -20.968 1.00 61.32 H new ATOM 0 HB2 ARG A 20 14.770 -8.722 -23.402 1.00 44.10 H new ATOM 0 HB3 ARG A 20 15.990 -7.747 -22.609 1.00 44.10 H new ATOM 0 HG2 ARG A 20 16.630 -9.716 -21.687 1.00 64.02 H new ATOM 0 HG3 ARG A 20 15.327 -9.409 -20.556 1.00 64.02 H new ATOM 0 HD2 ARG A 20 14.202 -11.221 -21.276 1.00 53.45 H new ATOM 0 HD3 ARG A 20 14.212 -10.624 -22.923 1.00 53.45 H new ATOM 0 HE ARG A 20 16.796 -11.689 -22.384 1.00 50.22 H new ATOM 0 HH11 ARG A 20 13.440 -12.734 -22.706 1.00 24.33 H new ATOM 0 HH12 ARG A 20 13.876 -14.351 -23.268 1.00 24.33 H new ATOM 0 HH21 ARG A 20 17.349 -13.766 -23.109 1.00 21.51 H new ATOM 0 HH22 ARG A 20 16.080 -14.933 -23.496 1.00 21.51 H new ATOM 368 N PHE A 21 14.850 -6.313 -19.848 1.00 65.41 N ATOM 369 CA PHE A 21 15.421 -5.171 -19.145 1.00 4.25 C ATOM 370 C PHE A 21 16.839 -5.477 -18.671 1.00 44.54 C ATOM 371 O PHE A 21 17.094 -5.602 -17.473 1.00 34.41 O ATOM 372 CB PHE A 21 14.544 -4.790 -17.950 1.00 60.11 C ATOM 373 CG PHE A 21 13.077 -4.754 -18.271 1.00 42.31 C ATOM 374 CD1 PHE A 21 12.532 -3.684 -18.962 1.00 41.14 C ATOM 375 CD2 PHE A 21 12.243 -5.789 -17.881 1.00 64.41 C ATOM 376 CE1 PHE A 21 11.183 -3.647 -19.260 1.00 33.43 C ATOM 377 CE2 PHE A 21 10.894 -5.759 -18.176 1.00 55.31 C ATOM 378 CZ PHE A 21 10.362 -4.686 -18.865 1.00 43.10 C ATOM 0 H PHE A 21 14.644 -7.115 -19.252 1.00 65.41 H new ATOM 0 HA PHE A 21 15.462 -4.332 -19.840 1.00 4.25 H new ATOM 0 HB2 PHE A 21 14.714 -5.503 -17.143 1.00 60.11 H new ATOM 0 HB3 PHE A 21 14.851 -3.811 -17.581 1.00 60.11 H new ATOM 0 HD1 PHE A 21 13.169 -2.869 -19.272 1.00 41.14 H new ATOM 0 HD2 PHE A 21 12.652 -6.629 -17.340 1.00 64.41 H new ATOM 0 HE1 PHE A 21 10.771 -2.808 -19.801 1.00 33.43 H new ATOM 0 HE2 PHE A 21 10.255 -6.574 -17.868 1.00 55.31 H new ATOM 0 HZ PHE A 21 9.307 -4.659 -19.094 1.00 43.10 H new ATOM 388 N THR A 22 17.761 -5.596 -19.622 1.00 3.22 N ATOM 389 CA THR A 22 19.153 -5.888 -19.304 1.00 62.42 C ATOM 390 C THR A 22 19.733 -4.842 -18.359 1.00 62.32 C ATOM 391 O THR A 22 20.710 -5.101 -17.657 1.00 10.45 O ATOM 392 CB THR A 22 20.019 -5.950 -20.577 1.00 31.32 C ATOM 393 OG1 THR A 22 21.406 -6.001 -20.224 1.00 12.31 O ATOM 394 CG2 THR A 22 19.760 -4.744 -21.466 1.00 42.24 C ATOM 0 H THR A 22 17.568 -5.495 -20.618 1.00 3.22 H new ATOM 0 HA THR A 22 19.168 -6.862 -18.815 1.00 62.42 H new ATOM 0 HB THR A 22 19.752 -6.852 -21.128 1.00 31.32 H new ATOM 0 HG1 THR A 22 21.950 -6.042 -21.038 1.00 12.31 H new ATOM 0 HG21 THR A 22 20.382 -4.809 -22.358 1.00 42.24 H new ATOM 0 HG22 THR A 22 18.710 -4.725 -21.757 1.00 42.24 H new ATOM 0 HG23 THR A 22 20.002 -3.832 -20.921 1.00 42.24 H new ATOM 402 N ALA A 23 19.125 -3.661 -18.347 1.00 11.23 N ATOM 403 CA ALA A 23 19.580 -2.576 -17.485 1.00 71.44 C ATOM 404 C ALA A 23 21.015 -2.180 -17.813 1.00 64.24 C ATOM 405 O ALA A 23 21.846 -2.026 -16.919 1.00 62.34 O ATOM 406 CB ALA A 23 19.463 -2.979 -16.023 1.00 34.51 C ATOM 0 H ALA A 23 18.316 -3.430 -18.924 1.00 11.23 H new ATOM 0 HA ALA A 23 18.942 -1.711 -17.664 1.00 71.44 H new ATOM 0 HB1 ALA A 23 19.806 -2.160 -15.391 1.00 34.51 H new ATOM 0 HB2 ALA A 23 18.423 -3.206 -15.790 1.00 34.51 H new ATOM 0 HB3 ALA A 23 20.076 -3.861 -15.838 1.00 34.51 H new ATOM 412 N ASN A 24 21.300 -2.017 -19.101 1.00 72.35 N ATOM 413 CA ASN A 24 22.636 -1.640 -19.547 1.00 61.24 C ATOM 414 C ASN A 24 22.749 -0.127 -19.710 1.00 34.22 C ATOM 415 O ASN A 24 23.800 0.460 -19.449 1.00 74.21 O ATOM 416 CB ASN A 24 22.969 -2.333 -20.870 1.00 43.55 C ATOM 417 CG ASN A 24 24.454 -2.309 -21.177 1.00 43.14 C ATOM 418 OD1 ASN A 24 25.163 -3.289 -20.946 1.00 50.31 O ATOM 419 ND2 ASN A 24 24.932 -1.186 -21.701 1.00 62.01 N ATOM 0 H ASN A 24 20.623 -2.140 -19.854 1.00 72.35 H new ATOM 0 HA ASN A 24 23.349 -1.960 -18.787 1.00 61.24 H new ATOM 0 HB2 ASN A 24 22.625 -3.367 -20.832 1.00 43.55 H new ATOM 0 HB3 ASN A 24 22.425 -1.846 -21.679 1.00 43.55 H new ATOM 0 HD21 ASN A 24 25.923 -1.111 -21.929 1.00 62.01 H new ATOM 0 HD22 ASN A 24 24.308 -0.399 -21.876 1.00 62.01 H new ATOM 426 N LEU A 25 21.659 0.498 -20.141 1.00 41.34 N ATOM 427 CA LEU A 25 21.634 1.944 -20.338 1.00 61.42 C ATOM 428 C LEU A 25 20.843 2.630 -19.230 1.00 14.40 C ATOM 429 O LEU A 25 20.101 1.983 -18.490 1.00 42.43 O ATOM 430 CB LEU A 25 21.026 2.282 -21.700 1.00 53.22 C ATOM 431 CG LEU A 25 19.725 1.560 -22.052 1.00 73.14 C ATOM 432 CD1 LEU A 25 18.852 2.434 -22.939 1.00 11.51 C ATOM 433 CD2 LEU A 25 20.020 0.232 -22.735 1.00 13.13 C ATOM 0 H LEU A 25 20.781 0.027 -20.361 1.00 41.34 H new ATOM 0 HA LEU A 25 22.661 2.309 -20.305 1.00 61.42 H new ATOM 0 HB2 LEU A 25 20.844 3.356 -21.738 1.00 53.22 H new ATOM 0 HB3 LEU A 25 21.763 2.057 -22.471 1.00 53.22 H new ATOM 0 HG LEU A 25 19.183 1.359 -21.128 1.00 73.14 H new ATOM 0 HD11 LEU A 25 17.931 1.903 -23.179 1.00 11.51 H new ATOM 0 HD12 LEU A 25 18.612 3.359 -22.415 1.00 11.51 H new ATOM 0 HD13 LEU A 25 19.387 2.667 -23.860 1.00 11.51 H new ATOM 0 HD21 LEU A 25 19.083 -0.268 -22.978 1.00 13.13 H new ATOM 0 HD22 LEU A 25 20.584 0.411 -23.650 1.00 13.13 H new ATOM 0 HD23 LEU A 25 20.605 -0.399 -22.066 1.00 13.13 H new ATOM 445 N SER A 26 21.004 3.946 -19.122 1.00 73.55 N ATOM 446 CA SER A 26 20.305 4.720 -18.104 1.00 2.44 C ATOM 447 C SER A 26 18.888 5.060 -18.555 1.00 62.25 C ATOM 448 O SER A 26 17.965 5.118 -17.745 1.00 31.10 O ATOM 449 CB SER A 26 21.075 6.005 -17.793 1.00 42.41 C ATOM 450 OG SER A 26 20.978 6.929 -18.863 1.00 52.51 O ATOM 0 H SER A 26 21.612 4.497 -19.727 1.00 73.55 H new ATOM 0 HA SER A 26 20.243 4.113 -17.201 1.00 2.44 H new ATOM 0 HB2 SER A 26 20.683 6.456 -16.882 1.00 42.41 H new ATOM 0 HB3 SER A 26 22.123 5.769 -17.606 1.00 42.41 H new ATOM 0 HG SER A 26 21.477 7.742 -18.639 1.00 52.51 H new TER 456 SER A 26