USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 LYS N :NH3+ 150:sc= -0.178 (180deg=-0.959) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.26) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.498 -7.142 -9.749 1.00 0.00 N ATOM 2 CA LYS A 1 -17.882 -6.316 -10.926 1.00 0.00 C ATOM 3 C LYS A 1 -17.532 -4.849 -10.705 1.00 0.00 C ATOM 4 O LYS A 1 -18.277 -3.955 -11.111 1.00 0.00 O ATOM 5 CB LYS A 1 -19.386 -6.471 -11.162 1.00 0.00 C ATOM 6 CG LYS A 1 -20.237 -6.017 -9.986 1.00 0.00 C ATOM 7 CD LYS A 1 -21.471 -6.891 -9.821 1.00 0.00 C ATOM 8 CE LYS A 1 -21.882 -7.003 -8.361 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.009 -6.089 -8.030 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.144 -7.953 -9.668 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.524 -7.486 -9.869 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.557 -6.565 -8.886 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.328 -6.658 -11.800 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.667 -5.898 -12.046 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.606 -7.517 -11.376 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.643 -6.048 -9.072 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.541 -4.981 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.294 -6.474 -10.401 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.271 -7.885 -10.221 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.172 -8.031 -8.143 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.028 -6.771 -7.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.259 -6.196 -7.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.724 -5.106 -8.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.833 -6.326 -8.619 1.00 0.00 H new ATOM 25 N ARG A 2 -16.398 -4.606 -10.058 1.00 0.00 N ATOM 26 CA ARG A 2 -15.949 -3.246 -9.781 1.00 0.00 C ATOM 27 C ARG A 2 -14.839 -2.833 -10.743 1.00 0.00 C ATOM 28 O ARG A 2 -14.453 -3.598 -11.628 1.00 0.00 O ATOM 29 CB ARG A 2 -15.453 -3.134 -8.338 1.00 0.00 C ATOM 30 CG ARG A 2 -16.572 -3.109 -7.308 1.00 0.00 C ATOM 31 CD ARG A 2 -16.057 -2.702 -5.936 1.00 0.00 C ATOM 32 NE ARG A 2 -16.517 -1.368 -5.552 1.00 0.00 N ATOM 33 CZ ARG A 2 -17.600 -1.135 -4.812 1.00 0.00 C ATOM 34 NH1 ARG A 2 -18.349 -2.140 -4.373 1.00 0.00 N ATOM 35 NH2 ARG A 2 -17.938 0.112 -4.511 1.00 0.00 N ATOM 0 H ARG A 2 -15.772 -5.334 -9.715 1.00 0.00 H new ATOM 0 HA ARG A 2 -16.797 -2.575 -9.921 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.792 -3.974 -8.124 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -14.858 -2.227 -8.237 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -17.347 -2.413 -7.628 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -17.034 -4.094 -7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.390 -3.428 -5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -14.967 -2.723 -5.937 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.974 -0.565 -5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -18.097 -3.102 -4.602 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.176 -1.950 -3.807 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.369 0.890 -4.846 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.767 0.293 -3.945 1.00 0.00 H new ATOM 49 N PHE A 3 -14.331 -1.618 -10.564 1.00 0.00 N ATOM 50 CA PHE A 3 -13.264 -1.103 -11.416 1.00 0.00 C ATOM 51 C PHE A 3 -11.914 -1.208 -10.715 1.00 0.00 C ATOM 52 O PHE A 3 -10.890 -1.450 -11.353 1.00 0.00 O ATOM 53 CB PHE A 3 -13.545 0.351 -11.798 1.00 0.00 C ATOM 54 CG PHE A 3 -13.209 0.671 -13.227 1.00 0.00 C ATOM 55 CD1 PHE A 3 -13.800 -0.033 -14.264 1.00 0.00 C ATOM 56 CD2 PHE A 3 -12.304 1.674 -13.532 1.00 0.00 C ATOM 57 CE1 PHE A 3 -13.493 0.258 -15.580 1.00 0.00 C ATOM 58 CE2 PHE A 3 -11.992 1.970 -14.847 1.00 0.00 C ATOM 59 CZ PHE A 3 -12.588 1.261 -15.872 1.00 0.00 C ATOM 0 H PHE A 3 -14.640 -0.972 -9.838 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.230 -1.707 -12.323 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.599 0.567 -11.624 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -12.973 1.008 -11.143 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -14.508 -0.818 -14.042 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -11.836 2.232 -12.734 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -13.960 -0.298 -16.379 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -11.284 2.754 -15.072 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.347 1.490 -16.900 1.00 0.00 H new ATOM 69 N TRP A 4 -11.920 -1.024 -9.398 1.00 0.00 N ATOM 70 CA TRP A 4 -10.694 -1.101 -8.612 1.00 0.00 C ATOM 71 C TRP A 4 -11.002 -1.430 -7.152 1.00 0.00 C ATOM 72 O TRP A 4 -10.823 -0.595 -6.266 1.00 0.00 O ATOM 73 CB TRP A 4 -9.921 0.219 -8.701 1.00 0.00 C ATOM 74 CG TRP A 4 -8.468 0.080 -8.400 1.00 0.00 C ATOM 75 CD1 TRP A 4 -7.839 -1.063 -8.070 1.00 0.00 C ATOM 76 CD2 TRP A 4 -7.473 1.110 -8.403 1.00 0.00 C ATOM 77 NE1 TRP A 4 -6.501 -0.831 -7.862 1.00 0.00 N ATOM 78 CE2 TRP A 4 -6.251 0.502 -8.061 1.00 0.00 C ATOM 79 CE3 TRP A 4 -7.494 2.483 -8.661 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -5.062 1.220 -7.968 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -6.312 3.196 -8.570 1.00 0.00 C ATOM 82 CH2 TRP A 4 -5.110 2.562 -8.227 1.00 0.00 C ATOM 0 H TRP A 4 -12.759 -0.821 -8.854 1.00 0.00 H new ATOM 0 HA TRP A 4 -10.078 -1.901 -9.022 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.038 0.632 -9.703 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -10.361 0.935 -8.007 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.318 -2.027 -7.981 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.809 -1.534 -7.603 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -8.416 2.979 -8.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.135 0.735 -7.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -6.315 4.258 -8.766 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.203 3.145 -8.166 1.00 0.00 H new ATOM 93 N PRO A 5 -11.470 -2.660 -6.883 1.00 0.00 N ATOM 94 CA PRO A 5 -11.801 -3.099 -5.524 1.00 0.00 C ATOM 95 C PRO A 5 -10.553 -3.356 -4.683 1.00 0.00 C ATOM 96 O PRO A 5 -10.293 -4.487 -4.269 1.00 0.00 O ATOM 97 CB PRO A 5 -12.572 -4.399 -5.754 1.00 0.00 C ATOM 98 CG PRO A 5 -12.043 -4.927 -7.042 1.00 0.00 C ATOM 99 CD PRO A 5 -11.712 -3.721 -7.880 1.00 0.00 C ATOM 0 HA PRO A 5 -12.365 -2.346 -4.973 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.410 -5.105 -4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.645 -4.218 -5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.159 -5.543 -6.878 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.782 -5.556 -7.538 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.834 -3.894 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.531 -3.462 -8.550 1.00 0.00 H new ATOM 107 N LEU A 6 -9.784 -2.301 -4.437 1.00 0.00 N ATOM 108 CA LEU A 6 -8.563 -2.413 -3.648 1.00 0.00 C ATOM 109 C LEU A 6 -8.182 -1.067 -3.039 1.00 0.00 C ATOM 110 O LEU A 6 -7.002 -0.734 -2.932 1.00 0.00 O ATOM 111 CB LEU A 6 -7.416 -2.937 -4.515 1.00 0.00 C ATOM 112 CG LEU A 6 -6.372 -3.775 -3.774 1.00 0.00 C ATOM 113 CD1 LEU A 6 -5.798 -4.845 -4.691 1.00 0.00 C ATOM 114 CD2 LEU A 6 -5.264 -2.885 -3.231 1.00 0.00 C ATOM 0 H LEU A 6 -9.985 -1.359 -4.773 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.748 -3.118 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.836 -3.538 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.915 -2.088 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.859 -4.269 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.057 -5.431 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.600 -5.500 -5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.325 -4.371 -5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.530 -3.497 -2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.779 -2.363 -4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.688 -2.156 -2.540 1.00 0.00 H new ATOM 126 N VAL A 7 -9.188 -0.296 -2.637 1.00 0.00 N ATOM 127 CA VAL A 7 -8.954 1.013 -2.035 1.00 0.00 C ATOM 128 C VAL A 7 -8.393 0.877 -0.620 1.00 0.00 C ATOM 129 O VAL A 7 -7.417 1.540 -0.267 1.00 0.00 O ATOM 130 CB VAL A 7 -10.240 1.862 -1.984 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.903 3.328 -1.766 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.059 1.681 -3.254 1.00 0.00 C ATOM 0 H VAL A 7 -10.172 -0.554 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.226 1.518 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.842 1.519 -1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.823 3.912 -1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.367 3.442 -0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.277 3.683 -2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.961 2.290 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.468 1.991 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.335 0.632 -3.362 1.00 0.00 H new ATOM 142 N PRO A 8 -9.004 0.014 0.215 1.00 0.00 N ATOM 143 CA PRO A 8 -8.557 -0.199 1.596 1.00 0.00 C ATOM 144 C PRO A 8 -7.229 -0.944 1.664 1.00 0.00 C ATOM 145 O PRO A 8 -6.380 -0.645 2.503 1.00 0.00 O ATOM 146 CB PRO A 8 -9.679 -1.046 2.221 1.00 0.00 C ATOM 147 CG PRO A 8 -10.801 -1.024 1.237 1.00 0.00 C ATOM 148 CD PRO A 8 -10.170 -0.818 -0.107 1.00 0.00 C ATOM 0 HA PRO A 8 -8.385 0.745 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.342 -2.066 2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.992 -0.634 3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.363 -1.958 1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.504 -0.222 1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.880 -1.762 -0.568 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.846 -0.318 -0.801 1.00 0.00 H new ATOM 156 N VAL A 9 -7.058 -1.917 0.775 1.00 0.00 N ATOM 157 CA VAL A 9 -5.833 -2.711 0.734 1.00 0.00 C ATOM 158 C VAL A 9 -4.704 -1.968 0.020 1.00 0.00 C ATOM 159 O VAL A 9 -3.584 -2.471 -0.069 1.00 0.00 O ATOM 160 CB VAL A 9 -6.057 -4.058 0.021 1.00 0.00 C ATOM 161 CG1 VAL A 9 -4.951 -5.040 0.373 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.423 -4.634 0.368 1.00 0.00 C ATOM 0 H VAL A 9 -7.751 -2.175 0.073 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.550 -2.890 1.771 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.029 -3.883 -1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.127 -5.985 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.989 -4.632 0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.943 -5.208 1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.558 -5.585 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.489 -4.792 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.201 -3.938 0.055 1.00 0.00 H new ATOM 172 N ALA A 10 -5.000 -0.774 -0.486 1.00 0.00 N ATOM 173 CA ALA A 10 -3.999 0.023 -1.189 1.00 0.00 C ATOM 174 C ALA A 10 -2.959 0.604 -0.232 1.00 0.00 C ATOM 175 O ALA A 10 -2.051 1.315 -0.657 1.00 0.00 O ATOM 176 CB ALA A 10 -4.663 1.139 -1.977 1.00 0.00 C ATOM 0 H ALA A 10 -5.920 -0.339 -0.423 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.481 -0.643 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.901 1.722 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.350 0.710 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.215 1.786 -1.296 1.00 0.00 H new ATOM 182 N ILE A 11 -3.088 0.302 1.056 1.00 0.00 N ATOM 183 CA ILE A 11 -2.145 0.798 2.047 1.00 0.00 C ATOM 184 C ILE A 11 -1.658 -0.327 2.957 1.00 0.00 C ATOM 185 O ILE A 11 -1.028 -0.082 3.985 1.00 0.00 O ATOM 186 CB ILE A 11 -2.764 1.927 2.901 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.710 2.537 3.830 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.952 1.406 3.699 1.00 0.00 C ATOM 189 CD1 ILE A 11 -1.573 4.037 3.684 1.00 0.00 C ATOM 0 H ILE A 11 -3.834 -0.282 1.435 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.293 1.203 1.501 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.122 2.709 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.968 2.302 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.746 2.071 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.374 2.216 4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.710 1.025 3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.623 0.604 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.810 4.401 4.371 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.285 4.278 2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.526 4.514 3.914 1.00 0.00 H new ATOM 201 N ASN A 12 -1.942 -1.564 2.562 1.00 0.00 N ATOM 202 CA ASN A 12 -1.521 -2.725 3.331 1.00 0.00 C ATOM 203 C ASN A 12 -0.480 -3.520 2.552 1.00 0.00 C ATOM 204 O ASN A 12 0.437 -4.101 3.131 1.00 0.00 O ATOM 205 CB ASN A 12 -2.722 -3.611 3.657 1.00 0.00 C ATOM 206 CG ASN A 12 -3.306 -3.312 5.023 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.595 -2.902 5.940 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.610 -3.516 5.166 1.00 0.00 N ATOM 0 H ASN A 12 -2.462 -1.786 1.713 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.077 -2.382 4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.491 -3.470 2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.420 -4.658 3.615 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.060 -3.332 6.063 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.162 -3.857 4.379 1.00 0.00 H new ATOM 215 N THR A 13 -0.632 -3.533 1.231 1.00 0.00 N ATOM 216 CA THR A 13 0.293 -4.248 0.360 1.00 0.00 C ATOM 217 C THR A 13 1.003 -3.289 -0.595 1.00 0.00 C ATOM 218 O THR A 13 1.967 -3.668 -1.258 1.00 0.00 O ATOM 219 CB THR A 13 -0.450 -5.321 -0.437 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.416 -5.968 0.374 1.00 0.00 O ATOM 221 CG2 THR A 13 0.463 -6.389 -1.002 1.00 0.00 C ATOM 0 H THR A 13 -1.388 -3.056 0.741 1.00 0.00 H new ATOM 0 HA THR A 13 1.045 -4.725 0.989 1.00 0.00 H new ATOM 0 HB THR A 13 -0.919 -4.791 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.882 -6.650 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.129 -7.118 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.190 -5.929 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.985 -6.890 -0.187 1.00 0.00 H new ATOM 229 N VAL A 14 0.532 -2.043 -0.659 1.00 0.00 N ATOM 230 CA VAL A 14 1.138 -1.045 -1.525 1.00 0.00 C ATOM 231 C VAL A 14 1.929 -0.027 -0.709 1.00 0.00 C ATOM 232 O VAL A 14 2.768 0.697 -1.244 1.00 0.00 O ATOM 233 CB VAL A 14 0.080 -0.313 -2.375 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.747 0.636 -3.361 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.803 -1.313 -3.105 1.00 0.00 C ATOM 0 H VAL A 14 -0.266 -1.706 -0.120 1.00 0.00 H new ATOM 0 HA VAL A 14 1.815 -1.573 -2.196 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.549 0.276 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.016 1.143 -3.951 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.333 1.375 -2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.402 0.071 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.544 -0.778 -3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.189 -1.930 -3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.311 -1.948 -2.379 1.00 0.00 H new ATOM 245 N ALA A 15 1.659 0.018 0.593 1.00 0.00 N ATOM 246 CA ALA A 15 2.344 0.936 1.487 1.00 0.00 C ATOM 247 C ALA A 15 3.782 0.495 1.727 1.00 0.00 C ATOM 248 O ALA A 15 4.683 1.322 1.863 1.00 0.00 O ATOM 249 CB ALA A 15 1.594 1.040 2.806 1.00 0.00 C ATOM 0 H ALA A 15 0.967 -0.575 1.050 1.00 0.00 H new ATOM 0 HA ALA A 15 2.368 1.918 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.116 1.731 3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.584 1.407 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.543 0.057 3.274 1.00 0.00 H new ATOM 255 N ALA A 16 3.990 -0.817 1.784 1.00 0.00 N ATOM 256 CA ALA A 16 5.319 -1.372 2.012 1.00 0.00 C ATOM 257 C ALA A 16 6.148 -1.353 0.735 1.00 0.00 C ATOM 258 O ALA A 16 7.340 -1.053 0.758 1.00 0.00 O ATOM 259 CB ALA A 16 5.212 -2.788 2.556 1.00 0.00 C ATOM 0 H ALA A 16 3.255 -1.515 1.675 1.00 0.00 H new ATOM 0 HA ALA A 16 5.825 -0.749 2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.211 -3.191 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.665 -2.775 3.499 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.683 -3.415 1.838 1.00 0.00 H new ATOM 265 N GLY A 17 5.507 -1.676 -0.381 1.00 0.00 N ATOM 266 CA GLY A 17 6.197 -1.693 -1.656 1.00 0.00 C ATOM 267 C GLY A 17 6.795 -0.345 -2.008 1.00 0.00 C ATOM 268 O GLY A 17 7.843 -0.273 -2.651 1.00 0.00 O ATOM 0 H GLY A 17 4.519 -1.927 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.988 -2.442 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.501 -1.994 -2.439 1.00 0.00 H new ATOM 272 N ILE A 18 6.127 0.724 -1.593 1.00 0.00 N ATOM 273 CA ILE A 18 6.592 2.070 -1.870 1.00 0.00 C ATOM 274 C ILE A 18 7.400 2.635 -0.705 1.00 0.00 C ATOM 275 O ILE A 18 8.361 3.376 -0.907 1.00 0.00 O ATOM 276 CB ILE A 18 5.419 3.022 -2.176 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.477 2.391 -3.203 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.939 4.360 -2.678 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.252 3.230 -3.494 1.00 0.00 C ATOM 0 H ILE A 18 5.258 0.680 -1.061 1.00 0.00 H new ATOM 0 HA ILE A 18 7.234 2.000 -2.748 1.00 0.00 H new ATOM 0 HB ILE A 18 4.861 3.194 -1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.023 2.225 -4.132 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.160 1.413 -2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.098 5.021 -2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.574 4.813 -1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.518 4.207 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.629 2.722 -4.230 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.683 3.374 -2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.560 4.199 -3.886 1.00 0.00 H new ATOM 291 N ASN A 19 7.004 2.281 0.514 1.00 0.00 N ATOM 292 CA ASN A 19 7.695 2.762 1.706 1.00 0.00 C ATOM 293 C ASN A 19 8.306 1.605 2.494 1.00 0.00 C ATOM 294 O ASN A 19 7.961 1.381 3.655 1.00 0.00 O ATOM 295 CB ASN A 19 6.732 3.548 2.597 1.00 0.00 C ATOM 296 CG ASN A 19 7.448 4.275 3.720 1.00 0.00 C ATOM 297 OD1 ASN A 19 7.412 3.846 4.873 1.00 0.00 O ATOM 298 ND2 ASN A 19 8.102 5.381 3.387 1.00 0.00 N ATOM 0 H ASN A 19 6.212 1.666 0.702 1.00 0.00 H new ATOM 0 HA ASN A 19 8.502 3.420 1.383 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.186 4.270 1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.995 2.866 3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.602 5.912 4.100 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.105 5.700 2.418 1.00 0.00 H new ATOM 305 N LEU A 20 9.218 0.876 1.858 1.00 0.00 N ATOM 306 CA LEU A 20 9.881 -0.255 2.503 1.00 0.00 C ATOM 307 C LEU A 20 10.847 -0.938 1.541 1.00 0.00 C ATOM 308 O LEU A 20 12.043 -1.035 1.815 1.00 0.00 O ATOM 309 CB LEU A 20 8.850 -1.265 3.016 1.00 0.00 C ATOM 310 CG LEU A 20 9.151 -1.854 4.395 1.00 0.00 C ATOM 311 CD1 LEU A 20 8.453 -1.049 5.481 1.00 0.00 C ATOM 312 CD2 LEU A 20 8.729 -3.313 4.455 1.00 0.00 C ATOM 0 H LEU A 20 9.515 1.047 0.897 1.00 0.00 H new ATOM 0 HA LEU A 20 10.448 0.128 3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.875 -0.780 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.775 -2.081 2.298 1.00 0.00 H new ATOM 0 HG LEU A 20 10.226 -1.801 4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.678 -1.482 6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.804 -0.018 5.452 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.376 -1.070 5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.951 -3.716 5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.659 -3.390 4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.275 -3.881 3.701 1.00 0.00 H new ATOM 324 N TYR A 21 10.323 -1.410 0.415 1.00 0.00 N ATOM 325 CA TYR A 21 11.142 -2.085 -0.586 1.00 0.00 C ATOM 326 C TYR A 21 12.357 -1.239 -0.954 1.00 0.00 C ATOM 327 O TYR A 21 13.498 -1.653 -0.754 1.00 0.00 O ATOM 328 CB TYR A 21 10.316 -2.382 -1.837 1.00 0.00 C ATOM 329 CG TYR A 21 10.626 -3.724 -2.463 1.00 0.00 C ATOM 330 CD1 TYR A 21 9.964 -4.873 -2.051 1.00 0.00 C ATOM 331 CD2 TYR A 21 11.580 -3.840 -3.466 1.00 0.00 C ATOM 332 CE1 TYR A 21 10.245 -6.101 -2.622 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.866 -5.063 -4.042 1.00 0.00 C ATOM 334 CZ TYR A 21 11.196 -6.190 -3.616 1.00 0.00 C ATOM 335 OH TYR A 21 11.478 -7.410 -4.185 1.00 0.00 O ATOM 0 H TYR A 21 9.335 -1.338 0.172 1.00 0.00 H new ATOM 0 HA TYR A 21 11.491 -3.025 -0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.257 -2.346 -1.580 1.00 0.00 H new ATOM 0 HB3 TYR A 21 10.492 -1.598 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 21 9.218 -4.807 -1.273 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.107 -2.959 -3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 21 9.722 -6.986 -2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.610 -5.136 -4.821 1.00 0.00 H new ATOM 0 HH TYR A 21 12.170 -7.299 -4.870 1.00 0.00 H new ATOM 345 N LYS A 22 12.103 -0.052 -1.494 1.00 0.00 N ATOM 346 CA LYS A 22 13.176 0.853 -1.890 1.00 0.00 C ATOM 347 C LYS A 22 13.980 1.323 -0.679 1.00 0.00 C ATOM 348 O LYS A 22 15.108 1.795 -0.820 1.00 0.00 O ATOM 349 CB LYS A 22 12.601 2.060 -2.634 1.00 0.00 C ATOM 350 CG LYS A 22 13.611 2.761 -3.528 1.00 0.00 C ATOM 351 CD LYS A 22 13.538 2.250 -4.959 1.00 0.00 C ATOM 352 CE LYS A 22 14.020 3.297 -5.950 1.00 0.00 C ATOM 353 NZ LYS A 22 12.887 3.999 -6.613 1.00 0.00 N ATOM 0 H LYS A 22 11.164 0.306 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 22 13.847 0.307 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.756 1.734 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.214 2.774 -1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.427 3.835 -3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.616 2.605 -3.136 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.144 1.349 -5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.511 1.970 -5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.645 4.025 -5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.644 2.821 -6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.259 4.704 -7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.304 3.308 -7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.305 4.475 -5.894 1.00 0.00 H new ATOM 367 N ALA A 23 13.396 1.195 0.511 1.00 0.00 N ATOM 368 CA ALA A 23 14.067 1.614 1.736 1.00 0.00 C ATOM 369 C ALA A 23 14.957 0.507 2.294 1.00 0.00 C ATOM 370 O ALA A 23 15.884 0.773 3.059 1.00 0.00 O ATOM 371 CB ALA A 23 13.044 2.043 2.775 1.00 0.00 C ATOM 0 H ALA A 23 12.464 0.806 0.651 1.00 0.00 H new ATOM 0 HA ALA A 23 14.706 2.463 1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.558 2.353 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.458 2.876 2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.381 1.207 3.000 1.00 0.00 H new ATOM 377 N ILE A 24 14.670 -0.735 1.914 1.00 0.00 N ATOM 378 CA ILE A 24 15.444 -1.874 2.384 1.00 0.00 C ATOM 379 C ILE A 24 16.077 -2.645 1.234 1.00 0.00 C ATOM 380 O ILE A 24 16.699 -3.688 1.434 1.00 0.00 O ATOM 381 CB ILE A 24 14.573 -2.837 3.201 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.761 -2.070 4.249 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.433 -3.903 3.864 1.00 0.00 C ATOM 384 CD1 ILE A 24 14.616 -1.289 5.223 1.00 0.00 C ATOM 0 H ILE A 24 13.907 -0.976 1.282 1.00 0.00 H new ATOM 0 HA ILE A 24 16.235 -1.468 3.015 1.00 0.00 H new ATOM 0 HB ILE A 24 13.877 -3.331 2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.084 -1.383 3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.143 -2.775 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 24 14.798 -4.577 4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.964 -4.469 3.099 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.154 -3.427 4.529 1.00 0.00 H new ATOM 0 HD11 ILE A 24 13.975 -0.771 5.936 1.00 0.00 H new ATOM 0 HD12 ILE A 24 15.275 -1.973 5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 24 15.215 -0.560 4.678 1.00 0.00 H new ATOM 396 N ARG A 25 15.909 -2.121 0.039 1.00 0.00 N ATOM 397 CA ARG A 25 16.451 -2.741 -1.160 1.00 0.00 C ATOM 398 C ARG A 25 17.382 -1.795 -1.908 1.00 0.00 C ATOM 399 O ARG A 25 17.878 -2.112 -2.988 1.00 0.00 O ATOM 400 CB ARG A 25 15.322 -3.180 -2.082 1.00 0.00 C ATOM 401 CG ARG A 25 15.752 -4.181 -3.143 1.00 0.00 C ATOM 402 CD ARG A 25 15.877 -3.529 -4.511 1.00 0.00 C ATOM 403 NE ARG A 25 16.854 -4.213 -5.356 1.00 0.00 N ATOM 404 CZ ARG A 25 17.400 -3.674 -6.442 1.00 0.00 C ATOM 405 NH1 ARG A 25 17.068 -2.447 -6.824 1.00 0.00 N ATOM 406 NH2 ARG A 25 18.283 -4.367 -7.153 1.00 0.00 N ATOM 0 H ARG A 25 15.396 -1.257 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 25 17.028 -3.611 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 25 14.525 -3.620 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 25 14.903 -2.301 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 25 16.708 -4.622 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.028 -4.994 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.905 -3.533 -5.005 1.00 0.00 H new ATOM 0 HD3 ARG A 25 16.169 -2.486 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 25 17.133 -5.159 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 16.390 -1.911 -6.283 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.491 -2.041 -7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 25 18.541 -5.311 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 25 18.703 -3.955 -7.986 1.00 0.00 H new ATOM 420 N ARG A 26 17.611 -0.640 -1.318 1.00 0.00 N ATOM 421 CA ARG A 26 18.479 0.367 -1.904 1.00 0.00 C ATOM 422 C ARG A 26 19.179 1.183 -0.822 1.00 0.00 C ATOM 423 O ARG A 26 19.398 2.385 -0.980 1.00 0.00 O ATOM 424 CB ARG A 26 17.677 1.289 -2.828 1.00 0.00 C ATOM 425 CG ARG A 26 18.192 1.315 -4.258 1.00 0.00 C ATOM 426 CD ARG A 26 18.129 2.715 -4.849 1.00 0.00 C ATOM 427 NE ARG A 26 19.134 3.600 -4.268 1.00 0.00 N ATOM 428 CZ ARG A 26 19.534 4.739 -4.830 1.00 0.00 C ATOM 429 NH1 ARG A 26 19.016 5.134 -5.986 1.00 0.00 N ATOM 430 NH2 ARG A 26 20.453 5.485 -4.233 1.00 0.00 N ATOM 0 H ARG A 26 17.204 -0.371 -0.422 1.00 0.00 H new ATOM 0 HA ARG A 26 19.242 -0.144 -2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.635 0.969 -2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.698 2.301 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.221 0.955 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 26 17.602 0.634 -4.871 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.275 2.660 -5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.137 3.134 -4.682 1.00 0.00 H new ATOM 0 HE ARG A 26 19.555 3.330 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.308 4.564 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 26 19.326 6.007 -6.412 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.853 5.186 -3.344 1.00 0.00 H new ATOM 0 HH22 ARG A 26 20.760 6.358 -4.663 1.00 0.00 H new ATOM 444 N LYS A 27 19.528 0.524 0.278 1.00 0.00 N ATOM 445 CA LYS A 27 20.204 1.187 1.385 1.00 0.00 C ATOM 446 C LYS A 27 21.718 1.078 1.244 1.00 0.00 C ATOM 447 O LYS A 27 22.262 -0.007 1.539 1.00 0.00 O ATOM 448 CB LYS A 27 19.760 0.582 2.718 1.00 0.00 C ATOM 449 CG LYS A 27 19.672 1.597 3.848 1.00 0.00 C ATOM 450 CD LYS A 27 21.048 1.937 4.397 1.00 0.00 C ATOM 451 CE LYS A 27 20.950 2.700 5.709 1.00 0.00 C ATOM 452 NZ LYS A 27 22.285 2.902 6.335 1.00 0.00 N ATOM 453 OXT LYS A 27 22.346 2.077 0.837 1.00 0.00 O ATOM 0 H LYS A 27 19.353 -0.470 0.426 1.00 0.00 H new ATOM 0 HA LYS A 27 19.931 2.242 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.786 0.111 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.459 -0.205 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.188 2.505 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.047 1.200 4.648 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.617 1.020 4.550 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.595 2.534 3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.482 3.668 5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.305 2.155 6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.175 3.426 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.721 1.978 6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.893 3.444 5.688 1.00 0.00 H new TER 467 LYS A 27