USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: B 15 THR OG1 : rot 180:sc= -0.131 USER MOD Set 1.2: B 16 HIS : no HD1:sc= 0 X(o=-0.13,f=-0.14) USER MOD Single : A 1 VAL N :NH3+ 141:sc= -0.423 (180deg=-0.662) USER MOD Single : A 6 LYS NZ :NH3+ -111:sc= -0.393 (180deg=-3.66!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 THR OG1 : rot 60:sc= 0.0278 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 ASN : amide:sc= -1.81 X(o=-1.8,f=-2.2) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.31! C(o=-6.3!,f=-6.8!) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.650 1.356 -22.197 1.00 3.00 N ATOM 2 CA VAL A 1 0.685 2.447 -22.269 1.00 12.15 C ATOM 3 C VAL A 1 0.431 3.047 -20.891 1.00 4.51 C ATOM 4 O VAL A 1 -0.702 3.381 -20.547 1.00 32.22 O ATOM 5 CB VAL A 1 -0.654 1.973 -22.864 1.00 24.04 C ATOM 6 CG1 VAL A 1 -0.494 1.645 -24.341 1.00 62.40 C ATOM 7 CG2 VAL A 1 -1.183 0.771 -22.097 1.00 54.31 C ATOM 0 H1 VAL A 1 1.361 0.594 -22.843 1.00 3.00 H new ATOM 0 H2 VAL A 1 2.590 1.705 -22.472 1.00 3.00 H new ATOM 0 H3 VAL A 1 1.688 0.990 -21.224 1.00 3.00 H new ATOM 0 HA VAL A 1 1.115 3.208 -22.920 1.00 12.15 H new ATOM 0 HB VAL A 1 -1.380 2.781 -22.771 1.00 24.04 H new ATOM 0 HG11 VAL A 1 -1.450 1.312 -24.745 1.00 62.40 H new ATOM 0 HG12 VAL A 1 -0.163 2.534 -24.877 1.00 62.40 H new ATOM 0 HG13 VAL A 1 0.246 0.854 -24.460 1.00 62.40 H new ATOM 0 HG21 VAL A 1 -2.130 0.450 -22.532 1.00 54.31 H new ATOM 0 HG22 VAL A 1 -0.462 -0.044 -22.156 1.00 54.31 H new ATOM 0 HG23 VAL A 1 -1.337 1.045 -21.053 1.00 54.31 H new ATOM 17 N ALA A 2 1.496 3.184 -20.106 1.00 62.22 N ATOM 18 CA ALA A 2 1.388 3.748 -18.766 1.00 32.33 C ATOM 19 C ALA A 2 1.752 5.229 -18.763 1.00 10.44 C ATOM 20 O ALA A 2 2.918 5.590 -18.608 1.00 50.43 O ATOM 21 CB ALA A 2 2.279 2.981 -17.799 1.00 51.24 C ATOM 0 H ALA A 2 2.442 2.912 -20.375 1.00 62.22 H new ATOM 0 HA ALA A 2 0.352 3.655 -18.441 1.00 32.33 H new ATOM 0 HB1 ALA A 2 2.189 3.412 -16.802 1.00 51.24 H new ATOM 0 HB2 ALA A 2 1.971 1.936 -17.772 1.00 51.24 H new ATOM 0 HB3 ALA A 2 3.315 3.045 -18.130 1.00 51.24 H new ATOM 27 N ARG A 3 0.747 6.081 -18.935 1.00 21.55 N ATOM 28 CA ARG A 3 0.962 7.523 -18.955 1.00 73.41 C ATOM 29 C ARG A 3 0.209 8.200 -17.813 1.00 20.33 C ATOM 30 O ARG A 3 0.529 9.321 -17.424 1.00 41.52 O ATOM 31 CB ARG A 3 0.513 8.109 -20.295 1.00 15.33 C ATOM 32 CG ARG A 3 -0.729 7.443 -20.865 1.00 11.50 C ATOM 33 CD ARG A 3 -1.163 8.098 -22.168 1.00 52.11 C ATOM 34 NE ARG A 3 -1.345 9.540 -22.022 1.00 31.11 N ATOM 35 CZ ARG A 3 -2.382 10.090 -21.399 1.00 33.54 C ATOM 36 NH1 ARG A 3 -3.323 9.323 -20.867 1.00 32.13 N ATOM 37 NH2 ARG A 3 -2.478 11.409 -21.307 1.00 3.41 N ATOM 0 H ARG A 3 -0.225 5.798 -19.063 1.00 21.55 H new ATOM 0 HA ARG A 3 2.028 7.708 -18.825 1.00 73.41 H new ATOM 0 HB2 ARG A 3 0.319 9.174 -20.169 1.00 15.33 H new ATOM 0 HB3 ARG A 3 1.327 8.016 -21.014 1.00 15.33 H new ATOM 0 HG2 ARG A 3 -0.530 6.385 -21.037 1.00 11.50 H new ATOM 0 HG3 ARG A 3 -1.540 7.501 -20.139 1.00 11.50 H new ATOM 0 HD2 ARG A 3 -0.416 7.903 -22.938 1.00 52.11 H new ATOM 0 HD3 ARG A 3 -2.096 7.647 -22.507 1.00 52.11 H new ATOM 0 HE ARG A 3 -0.638 10.158 -22.420 1.00 31.11 H new ATOM 0 HH11 ARG A 3 -3.252 8.308 -20.935 1.00 32.13 H new ATOM 0 HH12 ARG A 3 -4.118 9.748 -20.389 1.00 32.13 H new ATOM 0 HH21 ARG A 3 -1.756 12.003 -21.715 1.00 3.41 H new ATOM 0 HH22 ARG A 3 -3.274 11.830 -20.829 1.00 3.41 H new ATOM 51 N GLY A 4 -0.795 7.509 -17.281 1.00 10.15 N ATOM 52 CA GLY A 4 -1.578 8.058 -16.190 1.00 64.45 C ATOM 53 C GLY A 4 -0.770 8.215 -14.918 1.00 40.24 C ATOM 54 O GLY A 4 -1.173 8.934 -14.004 1.00 42.51 O ATOM 0 H GLY A 4 -1.080 6.578 -17.587 1.00 10.15 H new ATOM 0 HA2 GLY A 4 -1.977 9.028 -16.486 1.00 64.45 H new ATOM 0 HA3 GLY A 4 -2.432 7.408 -15.997 1.00 64.45 H new ATOM 58 N TRP A 5 0.371 7.539 -14.857 1.00 14.33 N ATOM 59 CA TRP A 5 1.238 7.605 -13.686 1.00 73.23 C ATOM 60 C TRP A 5 2.630 8.098 -14.065 1.00 71.35 C ATOM 61 O TRP A 5 3.478 8.321 -13.199 1.00 23.51 O ATOM 62 CB TRP A 5 1.332 6.232 -13.018 1.00 13.53 C ATOM 63 CG TRP A 5 0.162 5.344 -13.315 1.00 44.14 C ATOM 64 CD1 TRP A 5 -1.151 5.603 -13.043 1.00 71.40 C ATOM 65 CD2 TRP A 5 0.199 4.057 -13.938 1.00 71.31 C ATOM 66 NE1 TRP A 5 -1.932 4.552 -13.460 1.00 74.34 N ATOM 67 CE2 TRP A 5 -1.129 3.592 -14.013 1.00 14.32 C ATOM 68 CE3 TRP A 5 1.224 3.251 -14.442 1.00 11.12 C ATOM 69 CZ2 TRP A 5 -1.454 2.358 -14.570 1.00 70.52 C ATOM 70 CZ3 TRP A 5 0.899 2.027 -14.995 1.00 15.51 C ATOM 71 CH2 TRP A 5 -0.430 1.590 -15.056 1.00 73.24 C ATOM 0 H TRP A 5 0.718 6.938 -15.605 1.00 14.33 H new ATOM 0 HA TRP A 5 0.803 8.314 -12.982 1.00 73.23 H new ATOM 0 HB2 TRP A 5 2.246 5.738 -13.347 1.00 13.53 H new ATOM 0 HB3 TRP A 5 1.412 6.366 -11.939 1.00 13.53 H new ATOM 0 HD1 TRP A 5 -1.521 6.501 -12.570 1.00 71.40 H new ATOM 0 HE1 TRP A 5 -2.947 4.496 -13.372 1.00 74.34 H new ATOM 0 HE3 TRP A 5 2.252 3.579 -14.400 1.00 11.12 H new ATOM 0 HZ2 TRP A 5 -2.478 2.018 -14.617 1.00 70.52 H new ATOM 0 HZ3 TRP A 5 1.683 1.397 -15.387 1.00 15.51 H new ATOM 0 HH2 TRP A 5 -0.652 0.628 -15.495 1.00 73.24 H new ATOM 82 N LYS A 6 2.860 8.266 -15.362 1.00 23.11 N ATOM 83 CA LYS A 6 4.149 8.734 -15.856 1.00 11.01 C ATOM 84 C LYS A 6 4.065 10.190 -16.303 1.00 64.20 C ATOM 85 O LYS A 6 5.086 10.849 -16.500 1.00 22.33 O ATOM 86 CB LYS A 6 4.620 7.859 -17.020 1.00 32.02 C ATOM 87 CG LYS A 6 5.320 6.585 -16.579 1.00 54.41 C ATOM 88 CD LYS A 6 4.388 5.682 -15.788 1.00 63.15 C ATOM 89 CE LYS A 6 5.067 4.376 -15.407 1.00 52.25 C ATOM 90 NZ LYS A 6 5.265 3.489 -16.586 1.00 14.32 N ATOM 0 H LYS A 6 2.170 8.085 -16.091 1.00 23.11 H new ATOM 0 HA LYS A 6 4.869 8.664 -15.041 1.00 11.01 H new ATOM 0 HB2 LYS A 6 3.761 7.596 -17.637 1.00 32.02 H new ATOM 0 HB3 LYS A 6 5.298 8.438 -17.647 1.00 32.02 H new ATOM 0 HG2 LYS A 6 5.690 6.051 -17.454 1.00 54.41 H new ATOM 0 HG3 LYS A 6 6.187 6.838 -15.969 1.00 54.41 H new ATOM 0 HD2 LYS A 6 4.058 6.198 -14.886 1.00 63.15 H new ATOM 0 HD3 LYS A 6 3.496 5.471 -16.379 1.00 63.15 H new ATOM 0 HE2 LYS A 6 6.032 4.589 -14.947 1.00 52.25 H new ATOM 0 HE3 LYS A 6 4.465 3.858 -14.660 1.00 52.25 H new ATOM 0 HZ1 LYS A 6 4.643 2.659 -16.505 1.00 14.32 H new ATOM 0 HZ2 LYS A 6 5.034 4.011 -17.456 1.00 14.32 H new ATOM 0 HZ3 LYS A 6 6.256 3.176 -16.623 1.00 14.32 H new ATOM 104 N ARG A 7 2.841 10.686 -16.460 1.00 10.44 N ATOM 105 CA ARG A 7 2.625 12.065 -16.883 1.00 32.24 C ATOM 106 C ARG A 7 1.905 12.860 -15.798 1.00 75.30 C ATOM 107 O ARG A 7 2.176 14.044 -15.597 1.00 62.32 O ATOM 108 CB ARG A 7 1.814 12.101 -18.179 1.00 32.43 C ATOM 109 CG ARG A 7 1.344 13.494 -18.564 1.00 62.44 C ATOM 110 CD ARG A 7 -0.174 13.597 -18.535 1.00 74.03 C ATOM 111 NE ARG A 7 -0.629 14.983 -18.597 1.00 52.12 N ATOM 112 CZ ARG A 7 -0.661 15.795 -17.546 1.00 33.12 C ATOM 113 NH1 ARG A 7 -0.266 15.360 -16.356 1.00 63.52 N ATOM 114 NH2 ARG A 7 -1.089 17.043 -17.682 1.00 41.22 N ATOM 0 H ARG A 7 1.985 10.154 -16.301 1.00 10.44 H new ATOM 0 HA ARG A 7 3.599 12.522 -17.058 1.00 32.24 H new ATOM 0 HB2 ARG A 7 2.420 11.694 -18.989 1.00 32.43 H new ATOM 0 HB3 ARG A 7 0.946 11.450 -18.073 1.00 32.43 H new ATOM 0 HG2 ARG A 7 1.773 14.226 -17.880 1.00 62.44 H new ATOM 0 HG3 ARG A 7 1.708 13.739 -19.562 1.00 62.44 H new ATOM 0 HD2 ARG A 7 -0.591 13.040 -19.374 1.00 74.03 H new ATOM 0 HD3 ARG A 7 -0.552 13.132 -17.625 1.00 74.03 H new ATOM 0 HE ARG A 7 -0.940 15.348 -19.497 1.00 52.12 H new ATOM 0 HH11 ARG A 7 0.063 14.401 -16.247 1.00 63.52 H new ATOM 0 HH12 ARG A 7 -0.291 15.985 -15.550 1.00 63.52 H new ATOM 0 HH21 ARG A 7 -1.394 17.381 -18.595 1.00 41.22 H new ATOM 0 HH22 ARG A 7 -1.113 17.665 -16.874 1.00 41.22 H new ATOM 128 N LYS A 8 0.986 12.200 -15.100 1.00 44.14 N ATOM 129 CA LYS A 8 0.227 12.844 -14.035 1.00 74.41 C ATOM 130 C LYS A 8 1.075 12.995 -12.776 1.00 1.32 C ATOM 131 O LYS A 8 0.862 12.297 -11.785 1.00 53.35 O ATOM 132 CB LYS A 8 -1.034 12.034 -13.718 1.00 44.50 C ATOM 133 CG LYS A 8 -1.923 11.797 -14.927 1.00 13.44 C ATOM 134 CD LYS A 8 -2.843 12.978 -15.183 1.00 62.22 C ATOM 135 CE LYS A 8 -3.677 12.772 -16.438 1.00 63.43 C ATOM 136 NZ LYS A 8 -5.104 12.490 -16.116 1.00 14.24 N ATOM 0 H LYS A 8 0.749 11.220 -15.253 1.00 44.14 H new ATOM 0 HA LYS A 8 -0.062 13.837 -14.379 1.00 74.41 H new ATOM 0 HB2 LYS A 8 -0.742 11.072 -13.298 1.00 44.50 H new ATOM 0 HB3 LYS A 8 -1.608 12.555 -12.952 1.00 44.50 H new ATOM 0 HG2 LYS A 8 -1.303 11.620 -15.806 1.00 13.44 H new ATOM 0 HG3 LYS A 8 -2.519 10.898 -14.771 1.00 13.44 H new ATOM 0 HD2 LYS A 8 -3.502 13.120 -14.326 1.00 62.22 H new ATOM 0 HD3 LYS A 8 -2.250 13.887 -15.284 1.00 62.22 H new ATOM 0 HE2 LYS A 8 -3.615 13.661 -17.065 1.00 63.43 H new ATOM 0 HE3 LYS A 8 -3.265 11.945 -17.016 1.00 63.43 H new ATOM 0 HZ1 LYS A 8 -5.639 12.356 -16.998 1.00 14.24 H new ATOM 0 HZ2 LYS A 8 -5.166 11.627 -15.539 1.00 14.24 H new ATOM 0 HZ3 LYS A 8 -5.505 13.290 -15.586 1.00 14.24 H new ATOM 150 N CYS A 9 2.037 13.910 -12.823 1.00 41.20 N ATOM 151 CA CYS A 9 2.918 14.154 -11.686 1.00 22.42 C ATOM 152 C CYS A 9 2.181 14.898 -10.577 1.00 71.43 C ATOM 153 O CYS A 9 2.025 14.403 -9.461 1.00 32.40 O ATOM 154 CB CYS A 9 4.144 14.954 -12.127 1.00 53.31 C ATOM 155 SG CYS A 9 5.671 13.989 -12.188 1.00 2.55 S ATOM 0 H CYS A 9 2.227 14.495 -13.636 1.00 41.20 H new ATOM 0 HA CYS A 9 3.244 13.190 -11.297 1.00 22.42 H new ATOM 0 HB2 CYS A 9 3.954 15.376 -13.114 1.00 53.31 H new ATOM 0 HB3 CYS A 9 4.283 15.792 -11.444 1.00 53.31 H new ATOM 0 HG CYS A 9 6.651 14.751 -12.574 1.00 2.55 H new ATOM 161 N PRO A 10 1.717 16.117 -10.889 1.00 50.13 N ATOM 162 CA PRO A 10 0.990 16.956 -9.932 1.00 12.34 C ATOM 163 C PRO A 10 -0.395 16.405 -9.612 1.00 30.34 C ATOM 164 O PRO A 10 -1.047 16.846 -8.665 1.00 12.03 O ATOM 165 CB PRO A 10 0.877 18.301 -10.655 1.00 53.13 C ATOM 166 CG PRO A 10 0.954 17.960 -12.103 1.00 62.35 C ATOM 167 CD PRO A 10 1.867 16.770 -12.201 1.00 42.42 C ATOM 0 HA PRO A 10 1.501 17.014 -8.971 1.00 12.34 H new ATOM 0 HB2 PRO A 10 -0.061 18.802 -10.415 1.00 53.13 H new ATOM 0 HB3 PRO A 10 1.682 18.976 -10.364 1.00 53.13 H new ATOM 0 HG2 PRO A 10 -0.033 17.728 -12.502 1.00 62.35 H new ATOM 0 HG3 PRO A 10 1.343 18.798 -12.681 1.00 62.35 H new ATOM 0 HD2 PRO A 10 1.577 16.107 -13.016 1.00 42.42 H new ATOM 0 HD3 PRO A 10 2.899 17.069 -12.386 1.00 42.42 H new ATOM 175 N LEU A 11 -0.839 15.438 -10.407 1.00 35.14 N ATOM 176 CA LEU A 11 -2.148 14.824 -10.208 1.00 34.24 C ATOM 177 C LEU A 11 -2.025 13.525 -9.417 1.00 72.13 C ATOM 178 O LEU A 11 -2.444 13.448 -8.261 1.00 4.32 O ATOM 179 CB LEU A 11 -2.816 14.551 -11.557 1.00 42.54 C ATOM 180 CG LEU A 11 -3.731 15.656 -12.088 1.00 12.43 C ATOM 181 CD1 LEU A 11 -3.776 15.628 -13.607 1.00 33.15 C ATOM 182 CD2 LEU A 11 -5.130 15.513 -11.508 1.00 40.31 C ATOM 0 H LEU A 11 -0.312 15.062 -11.195 1.00 35.14 H new ATOM 0 HA LEU A 11 -2.765 15.519 -9.638 1.00 34.24 H new ATOM 0 HB2 LEU A 11 -2.036 14.366 -12.296 1.00 42.54 H new ATOM 0 HB3 LEU A 11 -3.399 13.634 -11.473 1.00 42.54 H new ATOM 0 HG LEU A 11 -3.326 16.619 -11.776 1.00 12.43 H new ATOM 0 HD11 LEU A 11 -4.432 16.421 -13.966 1.00 33.15 H new ATOM 0 HD12 LEU A 11 -2.772 15.780 -14.004 1.00 33.15 H new ATOM 0 HD13 LEU A 11 -4.156 14.663 -13.942 1.00 33.15 H new ATOM 0 HD21 LEU A 11 -5.768 16.307 -11.896 1.00 40.31 H new ATOM 0 HD22 LEU A 11 -5.544 14.545 -11.790 1.00 40.31 H new ATOM 0 HD23 LEU A 11 -5.082 15.584 -10.421 1.00 40.31 H new ATOM 194 N PHE A 12 -1.448 12.508 -10.046 1.00 33.41 N ATOM 195 CA PHE A 12 -1.270 11.212 -9.401 1.00 70.01 C ATOM 196 C PHE A 12 -0.268 11.309 -8.253 1.00 4.02 C ATOM 197 O PHE A 12 -0.151 10.396 -7.438 1.00 33.44 O ATOM 198 CB PHE A 12 -0.797 10.172 -10.418 1.00 43.10 C ATOM 199 CG PHE A 12 -1.141 8.760 -10.037 1.00 24.11 C ATOM 200 CD1 PHE A 12 -2.255 8.136 -10.573 1.00 21.01 C ATOM 201 CD2 PHE A 12 -0.350 8.058 -9.142 1.00 2.32 C ATOM 202 CE1 PHE A 12 -2.575 6.836 -10.225 1.00 41.50 C ATOM 203 CE2 PHE A 12 -0.663 6.760 -8.790 1.00 33.54 C ATOM 204 CZ PHE A 12 -1.778 6.149 -9.331 1.00 31.44 C ATOM 0 H PHE A 12 -1.095 12.555 -11.002 1.00 33.41 H new ATOM 0 HA PHE A 12 -2.233 10.901 -8.995 1.00 70.01 H new ATOM 0 HB2 PHE A 12 -1.241 10.396 -11.388 1.00 43.10 H new ATOM 0 HB3 PHE A 12 0.284 10.255 -10.535 1.00 43.10 H new ATOM 0 HD1 PHE A 12 -2.882 8.671 -11.271 1.00 21.01 H new ATOM 0 HD2 PHE A 12 0.522 8.531 -8.715 1.00 2.32 H new ATOM 0 HE1 PHE A 12 -3.446 6.360 -10.651 1.00 41.50 H new ATOM 0 HE2 PHE A 12 -0.037 6.223 -8.093 1.00 33.54 H new ATOM 0 HZ PHE A 12 -2.026 5.135 -9.055 1.00 31.44 H new ATOM 214 N GLY A 13 0.454 12.424 -8.199 1.00 61.32 N ATOM 215 CA GLY A 13 1.436 12.621 -7.149 1.00 2.22 C ATOM 216 C GLY A 13 0.808 12.692 -5.772 1.00 24.01 C ATOM 217 O GLY A 13 0.823 11.715 -5.023 1.00 24.42 O ATOM 0 H GLY A 13 0.376 13.194 -8.863 1.00 61.32 H new ATOM 0 HA2 GLY A 13 2.158 11.805 -7.174 1.00 2.22 H new ATOM 0 HA3 GLY A 13 1.988 13.541 -7.341 1.00 2.22 H new ATOM 221 N LYS A 14 0.255 13.852 -5.435 1.00 12.04 N ATOM 222 CA LYS A 14 -0.382 14.049 -4.138 1.00 32.23 C ATOM 223 C LYS A 14 -1.794 13.472 -4.133 1.00 41.01 C ATOM 224 O LYS A 14 -2.372 13.228 -3.074 1.00 11.32 O ATOM 225 CB LYS A 14 -0.426 15.538 -3.789 1.00 73.14 C ATOM 226 CG LYS A 14 -1.071 16.396 -4.864 1.00 15.22 C ATOM 227 CD LYS A 14 -0.058 17.316 -5.525 1.00 12.12 C ATOM 228 CE LYS A 14 0.334 18.464 -4.608 1.00 42.55 C ATOM 229 NZ LYS A 14 -0.249 19.758 -5.060 1.00 10.43 N ATOM 0 H LYS A 14 0.235 14.671 -6.043 1.00 12.04 H new ATOM 0 HA LYS A 14 0.209 13.524 -3.387 1.00 32.23 H new ATOM 0 HB2 LYS A 14 -0.973 15.668 -2.855 1.00 73.14 H new ATOM 0 HB3 LYS A 14 0.590 15.892 -3.615 1.00 73.14 H new ATOM 0 HG2 LYS A 14 -1.527 15.754 -5.618 1.00 15.22 H new ATOM 0 HG3 LYS A 14 -1.872 16.991 -4.424 1.00 15.22 H new ATOM 0 HD2 LYS A 14 0.831 16.746 -5.796 1.00 12.12 H new ATOM 0 HD3 LYS A 14 -0.476 17.714 -6.450 1.00 12.12 H new ATOM 0 HE2 LYS A 14 -0.001 18.249 -3.593 1.00 42.55 H new ATOM 0 HE3 LYS A 14 1.420 18.547 -4.574 1.00 42.55 H new ATOM 0 HZ1 LYS A 14 0.041 20.516 -4.409 1.00 10.43 H new ATOM 0 HZ2 LYS A 14 0.091 19.976 -6.018 1.00 10.43 H new ATOM 0 HZ3 LYS A 14 -1.287 19.687 -5.068 1.00 10.43 H new ATOM 243 N GLY A 15 -2.345 13.256 -5.323 1.00 23.32 N ATOM 244 CA GLY A 15 -3.685 12.708 -5.433 1.00 52.24 C ATOM 245 C GLY A 15 -3.715 11.207 -5.230 1.00 23.40 C ATOM 246 O GLY A 15 -3.761 10.444 -6.195 1.00 75.12 O ATOM 0 H GLY A 15 -1.888 13.451 -6.214 1.00 23.32 H new ATOM 0 HA2 GLY A 15 -4.331 13.184 -4.695 1.00 52.24 H new ATOM 0 HA3 GLY A 15 -4.093 12.947 -6.415 1.00 52.24 H new ATOM 250 N GLY A 16 -3.689 10.779 -3.972 1.00 52.51 N ATOM 251 CA GLY A 16 -3.713 9.360 -3.669 1.00 4.12 C ATOM 252 C GLY A 16 -5.053 8.906 -3.126 1.00 60.02 C ATOM 253 O GLY A 16 -5.400 7.729 -3.215 1.00 21.43 O ATOM 0 H GLY A 16 -3.652 11.390 -3.156 1.00 52.51 H new ATOM 0 HA2 GLY A 16 -3.480 8.795 -4.571 1.00 4.12 H new ATOM 0 HA3 GLY A 16 -2.934 9.134 -2.941 1.00 4.12 H new ATOM 280 N TYR B 2 -7.177 8.536 -11.534 1.00 13.40 N ATOM 281 CA TYR B 2 -6.542 7.422 -10.840 1.00 70.24 C ATOM 282 C TYR B 2 -7.588 6.456 -10.291 1.00 41.22 C ATOM 283 O TYR B 2 -7.329 5.717 -9.342 1.00 52.51 O ATOM 284 CB TYR B 2 -5.661 7.938 -9.701 1.00 74.54 C ATOM 285 CG TYR B 2 -6.359 8.927 -8.795 1.00 22.12 C ATOM 286 CD1 TYR B 2 -6.238 10.296 -9.006 1.00 75.14 C ATOM 287 CD2 TYR B 2 -7.139 8.494 -7.730 1.00 25.31 C ATOM 288 CE1 TYR B 2 -6.873 11.204 -8.180 1.00 31.01 C ATOM 289 CE2 TYR B 2 -7.779 9.395 -6.901 1.00 11.24 C ATOM 290 CZ TYR B 2 -7.643 10.748 -7.130 1.00 3.50 C ATOM 291 OH TYR B 2 -8.278 11.649 -6.305 1.00 32.11 O ATOM 0 HA TYR B 2 -5.920 6.887 -11.558 1.00 70.24 H new ATOM 0 HB2 TYR B 2 -5.319 7.091 -9.106 1.00 74.54 H new ATOM 0 HB3 TYR B 2 -4.774 8.409 -10.124 1.00 74.54 H new ATOM 0 HD1 TYR B 2 -5.638 10.656 -9.829 1.00 75.14 H new ATOM 0 HD2 TYR B 2 -7.247 7.435 -7.547 1.00 25.31 H new ATOM 0 HE1 TYR B 2 -6.767 12.264 -8.355 1.00 31.01 H new ATOM 0 HE2 TYR B 2 -8.383 9.042 -6.078 1.00 11.24 H new ATOM 0 HH TYR B 2 -8.780 11.165 -5.616 1.00 32.11 H new ATOM 301 N GLU B 3 -8.772 6.468 -10.897 1.00 1.45 N ATOM 302 CA GLU B 3 -9.857 5.593 -10.469 1.00 40.33 C ATOM 303 C GLU B 3 -10.291 4.670 -11.604 1.00 54.00 C ATOM 304 O GLU B 3 -11.065 3.734 -11.396 1.00 54.43 O ATOM 305 CB GLU B 3 -11.050 6.422 -9.986 1.00 5.24 C ATOM 306 CG GLU B 3 -10.886 6.958 -8.575 1.00 62.23 C ATOM 307 CD GLU B 3 -12.197 7.431 -7.975 1.00 72.33 C ATOM 308 OE1 GLU B 3 -12.353 7.331 -6.740 1.00 65.54 O ATOM 309 OE2 GLU B 3 -13.065 7.898 -8.740 1.00 65.01 O ATOM 0 H GLU B 3 -9.003 7.073 -11.685 1.00 1.45 H new ATOM 0 HA GLU B 3 -9.492 4.980 -9.645 1.00 40.33 H new ATOM 0 HB2 GLU B 3 -11.201 7.259 -10.668 1.00 5.24 H new ATOM 0 HB3 GLU B 3 -11.950 5.809 -10.030 1.00 5.24 H new ATOM 0 HG2 GLU B 3 -10.461 6.180 -7.942 1.00 62.23 H new ATOM 0 HG3 GLU B 3 -10.176 7.785 -8.585 1.00 62.23 H new ATOM 316 N ILE B 4 -9.788 4.939 -12.803 1.00 44.31 N ATOM 317 CA ILE B 4 -10.123 4.133 -13.970 1.00 2.41 C ATOM 318 C ILE B 4 -8.881 3.464 -14.551 1.00 61.25 C ATOM 319 O ILE B 4 -8.967 2.409 -15.181 1.00 30.12 O ATOM 320 CB ILE B 4 -10.795 4.981 -15.067 1.00 74.24 C ATOM 321 CG1 ILE B 4 -12.065 5.640 -14.525 1.00 41.04 C ATOM 322 CG2 ILE B 4 -11.114 4.121 -16.281 1.00 74.12 C ATOM 323 CD1 ILE B 4 -11.842 7.041 -14.000 1.00 32.31 C ATOM 0 H ILE B 4 -9.147 5.709 -12.992 1.00 44.31 H new ATOM 0 HA ILE B 4 -10.823 3.368 -13.634 1.00 2.41 H new ATOM 0 HB ILE B 4 -10.104 5.766 -15.374 1.00 74.24 H new ATOM 0 HG12 ILE B 4 -12.814 5.672 -15.316 1.00 41.04 H new ATOM 0 HG13 ILE B 4 -12.473 5.022 -13.725 1.00 41.04 H new ATOM 0 HG21 ILE B 4 -11.588 4.735 -17.047 1.00 74.12 H new ATOM 0 HG22 ILE B 4 -10.192 3.694 -16.677 1.00 74.12 H new ATOM 0 HG23 ILE B 4 -11.790 3.317 -15.990 1.00 74.12 H new ATOM 0 HD11 ILE B 4 -12.785 7.446 -13.632 1.00 32.31 H new ATOM 0 HD12 ILE B 4 -11.117 7.014 -13.187 1.00 32.31 H new ATOM 0 HD13 ILE B 4 -11.464 7.674 -14.802 1.00 32.31 H new ATOM 335 N THR B 5 -7.725 4.084 -14.334 1.00 55.14 N ATOM 336 CA THR B 5 -6.466 3.548 -14.834 1.00 45.41 C ATOM 337 C THR B 5 -5.719 2.787 -13.744 1.00 61.14 C ATOM 338 O THR B 5 -4.675 2.186 -13.995 1.00 30.24 O ATOM 339 CB THR B 5 -5.556 4.667 -15.377 1.00 41.33 C ATOM 340 OG1 THR B 5 -6.309 5.874 -15.543 1.00 24.40 O ATOM 341 CG2 THR B 5 -4.935 4.263 -16.705 1.00 63.54 C ATOM 0 H THR B 5 -7.635 4.958 -13.815 1.00 55.14 H new ATOM 0 HA THR B 5 -6.715 2.864 -15.645 1.00 45.41 H new ATOM 0 HB THR B 5 -4.755 4.836 -14.657 1.00 41.33 H new ATOM 0 HG1 THR B 5 -5.723 6.580 -15.887 1.00 24.40 H new ATOM 0 HG21 THR B 5 -4.297 5.069 -17.068 1.00 63.54 H new ATOM 0 HG22 THR B 5 -4.338 3.361 -16.568 1.00 63.54 H new ATOM 0 HG23 THR B 5 -5.724 4.069 -17.432 1.00 63.54 H new ATOM 349 N THR B 6 -6.263 2.817 -12.531 1.00 32.41 N ATOM 350 CA THR B 6 -5.648 2.129 -11.402 1.00 40.13 C ATOM 351 C THR B 6 -6.594 1.091 -10.810 1.00 52.21 C ATOM 352 O THR B 6 -6.155 0.087 -10.248 1.00 70.23 O ATOM 353 CB THR B 6 -5.236 3.121 -10.297 1.00 62.14 C ATOM 354 OG1 THR B 6 -3.915 2.821 -9.837 1.00 1.25 O ATOM 355 CG2 THR B 6 -6.210 3.064 -9.129 1.00 64.13 C ATOM 0 H THR B 6 -7.127 3.310 -12.305 1.00 32.41 H new ATOM 0 HA THR B 6 -4.757 1.630 -11.783 1.00 40.13 H new ATOM 0 HB THR B 6 -5.254 4.127 -10.717 1.00 62.14 H new ATOM 0 HG1 THR B 6 -3.286 2.882 -10.586 1.00 1.25 H new ATOM 0 HG21 THR B 6 -5.899 3.772 -8.361 1.00 64.13 H new ATOM 0 HG22 THR B 6 -7.210 3.321 -9.477 1.00 64.13 H new ATOM 0 HG23 THR B 6 -6.219 2.057 -8.711 1.00 64.13 H new ATOM 363 N ILE B 7 -7.893 1.337 -10.941 1.00 53.44 N ATOM 364 CA ILE B 7 -8.900 0.422 -10.420 1.00 74.03 C ATOM 365 C ILE B 7 -8.627 -1.009 -10.869 1.00 15.55 C ATOM 366 O ILE B 7 -8.804 -1.957 -10.102 1.00 13.43 O ATOM 367 CB ILE B 7 -10.316 0.827 -10.868 1.00 45.01 C ATOM 368 CG1 ILE B 7 -11.323 -0.265 -10.504 1.00 33.30 C ATOM 369 CG2 ILE B 7 -10.340 1.098 -12.366 1.00 51.32 C ATOM 370 CD1 ILE B 7 -11.584 -1.245 -11.626 1.00 34.12 C ATOM 0 H ILE B 7 -8.273 2.163 -11.404 1.00 53.44 H new ATOM 0 HA ILE B 7 -8.843 0.477 -9.333 1.00 74.03 H new ATOM 0 HB ILE B 7 -10.597 1.742 -10.347 1.00 45.01 H new ATOM 0 HG12 ILE B 7 -10.957 -0.810 -9.634 1.00 33.30 H new ATOM 0 HG13 ILE B 7 -12.264 0.202 -10.214 1.00 33.30 H new ATOM 0 HG21 ILE B 7 -11.348 1.383 -12.668 1.00 51.32 H new ATOM 0 HG22 ILE B 7 -9.648 1.907 -12.601 1.00 51.32 H new ATOM 0 HG23 ILE B 7 -10.041 0.198 -12.903 1.00 51.32 H new ATOM 0 HD11 ILE B 7 -12.308 -1.991 -11.297 1.00 34.12 H new ATOM 0 HD12 ILE B 7 -11.980 -0.712 -12.490 1.00 34.12 H new ATOM 0 HD13 ILE B 7 -10.653 -1.740 -11.901 1.00 34.12 H new ATOM 382 N HIS B 8 -8.193 -1.159 -12.116 1.00 14.33 N ATOM 383 CA HIS B 8 -7.891 -2.475 -12.668 1.00 73.42 C ATOM 384 C HIS B 8 -6.388 -2.656 -12.855 1.00 43.24 C ATOM 385 O HIS B 8 -5.932 -3.693 -13.334 1.00 72.41 O ATOM 386 CB HIS B 8 -8.611 -2.669 -14.003 1.00 10.31 C ATOM 387 CG HIS B 8 -9.655 -3.741 -13.970 1.00 63.44 C ATOM 388 ND1 HIS B 8 -9.361 -5.074 -13.774 1.00 72.24 N ATOM 389 CD2 HIS B 8 -11.001 -3.671 -14.109 1.00 22.00 C ATOM 390 CE1 HIS B 8 -10.479 -5.777 -13.795 1.00 32.21 C ATOM 391 NE2 HIS B 8 -11.489 -4.950 -13.996 1.00 43.31 N ATOM 0 H HIS B 8 -8.042 -0.386 -12.764 1.00 14.33 H new ATOM 0 HA HIS B 8 -8.243 -3.227 -11.961 1.00 73.42 H new ATOM 0 HB2 HIS B 8 -9.077 -1.728 -14.295 1.00 10.31 H new ATOM 0 HB3 HIS B 8 -7.876 -2.912 -14.771 1.00 10.31 H new ATOM 0 HD2 HIS B 8 -11.582 -2.776 -14.277 1.00 22.00 H new ATOM 0 HE1 HIS B 8 -10.554 -6.847 -13.669 1.00 32.21 H new ATOM 0 HE2 HIS B 8 -12.471 -5.218 -14.057 1.00 43.31 H new ATOM 399 N ASN B 9 -5.623 -1.636 -12.476 1.00 34.42 N ATOM 400 CA ASN B 9 -4.171 -1.681 -12.604 1.00 14.01 C ATOM 401 C ASN B 9 -3.507 -1.773 -11.234 1.00 14.14 C ATOM 402 O ASN B 9 -2.292 -1.612 -11.108 1.00 21.32 O ATOM 403 CB ASN B 9 -3.665 -0.444 -13.347 1.00 2.11 C ATOM 404 CG ASN B 9 -2.408 -0.723 -14.147 1.00 24.04 C ATOM 405 OD1 ASN B 9 -1.308 -0.786 -13.596 1.00 50.24 O ATOM 406 ND2 ASN B 9 -2.564 -0.894 -15.455 1.00 63.41 N ATOM 0 H ASN B 9 -5.985 -0.769 -12.078 1.00 34.42 H new ATOM 0 HA ASN B 9 -3.909 -2.572 -13.175 1.00 14.01 H new ATOM 0 HB2 ASN B 9 -4.445 -0.081 -14.016 1.00 2.11 H new ATOM 0 HB3 ASN B 9 -3.466 0.351 -12.629 1.00 2.11 H new ATOM 0 HD21 ASN B 9 -1.754 -1.086 -16.044 1.00 63.41 H new ATOM 0 HD22 ASN B 9 -3.494 -0.833 -15.870 1.00 63.41 H new ATOM 413 N LEU B 10 -4.311 -2.033 -10.209 1.00 53.43 N ATOM 414 CA LEU B 10 -3.801 -2.146 -8.846 1.00 23.43 C ATOM 415 C LEU B 10 -4.111 -3.521 -8.263 1.00 71.20 C ATOM 416 O LEU B 10 -3.838 -3.786 -7.091 1.00 21.21 O ATOM 417 CB LEU B 10 -4.408 -1.056 -7.961 1.00 70.20 C ATOM 418 CG LEU B 10 -5.648 -1.454 -7.160 1.00 13.01 C ATOM 419 CD1 LEU B 10 -6.126 -0.292 -6.304 1.00 14.31 C ATOM 420 CD2 LEU B 10 -6.756 -1.926 -8.091 1.00 50.43 C ATOM 0 H LEU B 10 -5.318 -2.170 -10.295 1.00 53.43 H new ATOM 0 HA LEU B 10 -2.719 -2.019 -8.877 1.00 23.43 H new ATOM 0 HB2 LEU B 10 -3.643 -0.715 -7.263 1.00 70.20 H new ATOM 0 HB3 LEU B 10 -4.665 -0.205 -8.592 1.00 70.20 H new ATOM 0 HG LEU B 10 -5.381 -2.279 -6.499 1.00 13.01 H new ATOM 0 HD11 LEU B 10 -7.009 -0.594 -5.741 1.00 14.31 H new ATOM 0 HD12 LEU B 10 -5.336 -0.001 -5.611 1.00 14.31 H new ATOM 0 HD13 LEU B 10 -6.376 0.553 -6.945 1.00 14.31 H new ATOM 0 HD21 LEU B 10 -7.631 -2.205 -7.503 1.00 50.43 H new ATOM 0 HD22 LEU B 10 -7.022 -1.122 -8.777 1.00 50.43 H new ATOM 0 HD23 LEU B 10 -6.410 -2.789 -8.660 1.00 50.43 H new ATOM 432 N PHE B 11 -4.680 -4.394 -9.088 1.00 55.13 N ATOM 433 CA PHE B 11 -5.026 -5.743 -8.653 1.00 2.43 C ATOM 434 C PHE B 11 -4.154 -6.780 -9.357 1.00 62.11 C ATOM 435 O PHE B 11 -3.956 -7.885 -8.852 1.00 75.15 O ATOM 436 CB PHE B 11 -6.503 -6.028 -8.930 1.00 21.15 C ATOM 437 CG PHE B 11 -7.263 -6.483 -7.718 1.00 54.02 C ATOM 438 CD1 PHE B 11 -8.116 -7.573 -7.786 1.00 13.13 C ATOM 439 CD2 PHE B 11 -7.126 -5.818 -6.509 1.00 72.43 C ATOM 440 CE1 PHE B 11 -8.816 -7.993 -6.672 1.00 31.54 C ATOM 441 CE2 PHE B 11 -7.825 -6.235 -5.391 1.00 3.11 C ATOM 442 CZ PHE B 11 -8.671 -7.323 -5.473 1.00 61.30 C ATOM 0 H PHE B 11 -4.911 -4.192 -10.061 1.00 55.13 H new ATOM 0 HA PHE B 11 -4.846 -5.810 -7.580 1.00 2.43 H new ATOM 0 HB2 PHE B 11 -6.971 -5.126 -9.325 1.00 21.15 H new ATOM 0 HB3 PHE B 11 -6.578 -6.792 -9.704 1.00 21.15 H new ATOM 0 HD1 PHE B 11 -8.235 -8.100 -8.721 1.00 13.13 H new ATOM 0 HD2 PHE B 11 -6.467 -4.966 -6.440 1.00 72.43 H new ATOM 0 HE1 PHE B 11 -9.476 -8.845 -6.738 1.00 31.54 H new ATOM 0 HE2 PHE B 11 -7.709 -5.710 -4.454 1.00 3.11 H new ATOM 0 HZ PHE B 11 -9.218 -7.650 -4.601 1.00 61.30 H new ATOM 452 N ARG B 12 -3.638 -6.415 -10.526 1.00 34.23 N ATOM 453 CA ARG B 12 -2.790 -7.314 -11.300 1.00 63.50 C ATOM 454 C ARG B 12 -1.600 -7.788 -10.472 1.00 72.04 C ATOM 455 O ARG B 12 -1.625 -8.874 -9.892 1.00 25.24 O ATOM 456 CB ARG B 12 -2.296 -6.616 -12.569 1.00 34.30 C ATOM 457 CG ARG B 12 -3.274 -6.699 -13.730 1.00 32.52 C ATOM 458 CD ARG B 12 -2.787 -5.898 -14.927 1.00 1.00 C ATOM 459 NE ARG B 12 -3.265 -6.456 -16.189 1.00 3.01 N ATOM 460 CZ ARG B 12 -2.805 -7.586 -16.714 1.00 4.34 C ATOM 461 NH1 ARG B 12 -1.860 -8.276 -16.088 1.00 45.22 N ATOM 462 NH2 ARG B 12 -3.289 -8.029 -17.867 1.00 23.11 N ATOM 0 H ARG B 12 -3.792 -5.504 -10.958 1.00 34.23 H new ATOM 0 HA ARG B 12 -3.385 -8.184 -11.579 1.00 63.50 H new ATOM 0 HB2 ARG B 12 -2.100 -5.568 -12.344 1.00 34.30 H new ATOM 0 HB3 ARG B 12 -1.347 -7.060 -12.872 1.00 34.30 H new ATOM 0 HG2 ARG B 12 -3.410 -7.741 -14.019 1.00 32.52 H new ATOM 0 HG3 ARG B 12 -4.248 -6.327 -13.414 1.00 32.52 H new ATOM 0 HD2 ARG B 12 -3.126 -4.866 -14.835 1.00 1.00 H new ATOM 0 HD3 ARG B 12 -1.697 -5.876 -14.930 1.00 1.00 H new ATOM 0 HE ARG B 12 -3.992 -5.950 -16.695 1.00 3.01 H new ATOM 0 HH11 ARG B 12 -1.485 -7.939 -15.201 1.00 45.22 H new ATOM 0 HH12 ARG B 12 -1.509 -9.143 -16.493 1.00 45.22 H new ATOM 0 HH21 ARG B 12 -4.015 -7.502 -18.352 1.00 23.11 H new ATOM 0 HH22 ARG B 12 -2.935 -8.897 -18.269 1.00 23.11 H new ATOM 476 N LYS B 13 -0.558 -6.965 -10.418 1.00 21.35 N ATOM 477 CA LYS B 13 0.642 -7.298 -9.660 1.00 21.32 C ATOM 478 C LYS B 13 0.938 -6.229 -8.613 1.00 3.33 C ATOM 479 O LYS B 13 2.094 -6.006 -8.248 1.00 24.41 O ATOM 480 CB LYS B 13 1.840 -7.451 -10.601 1.00 65.53 C ATOM 481 CG LYS B 13 2.096 -6.226 -11.462 1.00 53.41 C ATOM 482 CD LYS B 13 2.858 -6.583 -12.727 1.00 14.12 C ATOM 483 CE LYS B 13 3.194 -5.345 -13.543 1.00 3.22 C ATOM 484 NZ LYS B 13 4.585 -4.874 -13.292 1.00 21.00 N ATOM 0 H LYS B 13 -0.521 -6.062 -10.891 1.00 21.35 H new ATOM 0 HA LYS B 13 0.467 -8.244 -9.149 1.00 21.32 H new ATOM 0 HB2 LYS B 13 2.731 -7.662 -10.010 1.00 65.53 H new ATOM 0 HB3 LYS B 13 1.675 -8.312 -11.249 1.00 65.53 H new ATOM 0 HG2 LYS B 13 1.146 -5.762 -11.727 1.00 53.41 H new ATOM 0 HG3 LYS B 13 2.662 -5.490 -10.891 1.00 53.41 H new ATOM 0 HD2 LYS B 13 3.777 -7.107 -12.464 1.00 14.12 H new ATOM 0 HD3 LYS B 13 2.262 -7.268 -13.331 1.00 14.12 H new ATOM 0 HE2 LYS B 13 3.071 -5.565 -14.603 1.00 3.22 H new ATOM 0 HE3 LYS B 13 2.491 -4.548 -13.299 1.00 3.22 H new ATOM 0 HZ1 LYS B 13 4.774 -4.028 -13.867 1.00 21.00 H new ATOM 0 HZ2 LYS B 13 4.696 -4.640 -12.285 1.00 21.00 H new ATOM 0 HZ3 LYS B 13 5.257 -5.625 -13.549 1.00 21.00 H new ATOM 498 N LEU B 14 -0.110 -5.571 -8.133 1.00 74.44 N ATOM 499 CA LEU B 14 0.037 -4.526 -7.126 1.00 43.31 C ATOM 500 C LEU B 14 -0.743 -4.873 -5.862 1.00 41.15 C ATOM 501 O LEU B 14 -1.958 -5.072 -5.904 1.00 41.33 O ATOM 502 CB LEU B 14 -0.442 -3.183 -7.682 1.00 13.22 C ATOM 503 CG LEU B 14 0.560 -2.421 -8.549 1.00 10.13 C ATOM 504 CD1 LEU B 14 1.092 -3.312 -9.660 1.00 22.34 C ATOM 505 CD2 LEU B 14 -0.081 -1.168 -9.129 1.00 41.23 C ATOM 0 H LEU B 14 -1.072 -5.742 -8.425 1.00 74.44 H new ATOM 0 HA LEU B 14 1.094 -4.450 -6.869 1.00 43.31 H new ATOM 0 HB2 LEU B 14 -1.343 -3.356 -8.270 1.00 13.22 H new ATOM 0 HB3 LEU B 14 -0.726 -2.546 -6.844 1.00 13.22 H new ATOM 0 HG LEU B 14 1.398 -2.119 -7.921 1.00 10.13 H new ATOM 0 HD11 LEU B 14 1.804 -2.752 -10.266 1.00 22.34 H new ATOM 0 HD12 LEU B 14 1.589 -4.179 -9.225 1.00 22.34 H new ATOM 0 HD13 LEU B 14 0.265 -3.645 -10.287 1.00 22.34 H new ATOM 0 HD21 LEU B 14 0.647 -0.638 -9.743 1.00 41.23 H new ATOM 0 HD22 LEU B 14 -0.938 -1.448 -9.742 1.00 41.23 H new ATOM 0 HD23 LEU B 14 -0.412 -0.520 -8.318 1.00 41.23 H new ATOM 517 N THR B 15 -0.038 -4.942 -4.737 1.00 41.22 N ATOM 518 CA THR B 15 -0.663 -5.263 -3.461 1.00 64.41 C ATOM 519 C THR B 15 -0.485 -4.128 -2.460 1.00 41.10 C ATOM 520 O THR B 15 -1.450 -3.460 -2.085 1.00 51.41 O ATOM 521 CB THR B 15 -0.083 -6.558 -2.861 1.00 64.55 C ATOM 522 OG1 THR B 15 -0.007 -6.446 -1.435 1.00 23.31 O ATOM 523 CG2 THR B 15 1.299 -6.844 -3.427 1.00 42.03 C ATOM 0 H THR B 15 0.968 -4.779 -4.684 1.00 41.22 H new ATOM 0 HA THR B 15 -1.726 -5.407 -3.657 1.00 64.41 H new ATOM 0 HB THR B 15 -0.744 -7.383 -3.125 1.00 64.55 H new ATOM 0 HG1 THR B 15 0.361 -7.274 -1.061 1.00 23.31 H new ATOM 0 HG21 THR B 15 1.689 -7.763 -2.989 1.00 42.03 H new ATOM 0 HG22 THR B 15 1.233 -6.957 -4.509 1.00 42.03 H new ATOM 0 HG23 THR B 15 1.968 -6.017 -3.189 1.00 42.03 H new ATOM 531 N HIS B 16 0.755 -3.913 -2.030 1.00 63.40 N ATOM 532 CA HIS B 16 1.059 -2.857 -1.072 1.00 41.32 C ATOM 533 C HIS B 16 1.815 -1.715 -1.745 1.00 43.44 C ATOM 534 O HIS B 16 1.235 -0.676 -2.062 1.00 41.53 O ATOM 535 CB HIS B 16 1.883 -3.414 0.090 1.00 63.42 C ATOM 536 CG HIS B 16 1.079 -3.661 1.329 1.00 14.23 C ATOM 537 ND1 HIS B 16 -0.062 -4.436 1.344 1.00 10.43 N ATOM 538 CD2 HIS B 16 1.258 -3.233 2.600 1.00 33.23 C ATOM 539 CE1 HIS B 16 -0.551 -4.471 2.571 1.00 33.14 C ATOM 540 NE2 HIS B 16 0.233 -3.750 3.353 1.00 62.43 N ATOM 0 H HIS B 16 1.565 -4.456 -2.330 1.00 63.40 H new ATOM 0 HA HIS B 16 0.117 -2.469 -0.686 1.00 41.32 H new ATOM 0 HB2 HIS B 16 2.351 -4.348 -0.222 1.00 63.42 H new ATOM 0 HB3 HIS B 16 2.687 -2.716 0.322 1.00 63.42 H new ATOM 0 HD2 HIS B 16 2.059 -2.602 2.956 1.00 33.23 H new ATOM 0 HE1 HIS B 16 -1.440 -4.999 2.882 1.00 33.14 H new ATOM 0 HE2 HIS B 16 0.099 -3.602 4.353 1.00 62.43 H new ATOM 548 N ARG B 17 3.112 -1.914 -1.959 1.00 61.43 N ATOM 549 CA ARG B 17 3.946 -0.900 -2.592 1.00 22.40 C ATOM 550 C ARG B 17 3.623 -0.781 -4.079 1.00 73.50 C ATOM 551 O ARG B 17 4.326 -1.336 -4.925 1.00 54.23 O ATOM 552 CB ARG B 17 5.426 -1.240 -2.406 1.00 44.53 C ATOM 553 CG ARG B 17 5.783 -2.657 -2.823 1.00 35.13 C ATOM 554 CD ARG B 17 6.487 -3.407 -1.702 1.00 51.43 C ATOM 555 NE ARG B 17 6.875 -4.755 -2.105 1.00 0.42 N ATOM 556 CZ ARG B 17 7.555 -5.588 -1.325 1.00 75.42 C ATOM 557 NH1 ARG B 17 7.917 -5.213 -0.106 1.00 15.32 N ATOM 558 NH2 ARG B 17 7.872 -6.800 -1.762 1.00 30.21 N ATOM 0 H ARG B 17 3.607 -2.768 -1.703 1.00 61.43 H new ATOM 0 HA ARG B 17 3.737 0.058 -2.115 1.00 22.40 H new ATOM 0 HB2 ARG B 17 6.027 -0.538 -2.984 1.00 44.53 H new ATOM 0 HB3 ARG B 17 5.693 -1.100 -1.358 1.00 44.53 H new ATOM 0 HG2 ARG B 17 4.877 -3.193 -3.108 1.00 35.13 H new ATOM 0 HG3 ARG B 17 6.426 -2.628 -3.703 1.00 35.13 H new ATOM 0 HD2 ARG B 17 7.373 -2.851 -1.395 1.00 51.43 H new ATOM 0 HD3 ARG B 17 5.829 -3.463 -0.835 1.00 51.43 H new ATOM 0 HE ARG B 17 6.610 -5.075 -3.036 1.00 0.42 H new ATOM 0 HH11 ARG B 17 7.673 -4.283 0.235 1.00 15.32 H new ATOM 0 HH12 ARG B 17 8.439 -5.854 0.491 1.00 15.32 H new ATOM 0 HH21 ARG B 17 7.594 -7.094 -2.698 1.00 30.21 H new ATOM 0 HH22 ARG B 17 8.394 -7.438 -1.162 1.00 30.21 H new ATOM 572 N LEU B 18 2.556 -0.055 -4.390 1.00 64.12 N ATOM 573 CA LEU B 18 2.139 0.137 -5.775 1.00 71.15 C ATOM 574 C LEU B 18 2.147 1.617 -6.146 1.00 71.11 C ATOM 575 O LEU B 18 2.094 1.972 -7.323 1.00 4.13 O ATOM 576 CB LEU B 18 0.741 -0.446 -5.993 1.00 23.52 C ATOM 577 CG LEU B 18 -0.265 -0.218 -4.865 1.00 23.30 C ATOM 578 CD1 LEU B 18 -1.540 0.410 -5.406 1.00 45.11 C ATOM 579 CD2 LEU B 18 -0.575 -1.527 -4.153 1.00 34.22 C ATOM 0 H LEU B 18 1.963 0.411 -3.703 1.00 64.12 H new ATOM 0 HA LEU B 18 2.849 -0.384 -6.417 1.00 71.15 H new ATOM 0 HB2 LEU B 18 0.331 -0.022 -6.909 1.00 23.52 H new ATOM 0 HB3 LEU B 18 0.838 -1.520 -6.155 1.00 23.52 H new ATOM 0 HG LEU B 18 0.177 0.469 -4.144 1.00 23.30 H new ATOM 0 HD11 LEU B 18 -2.244 0.565 -4.589 1.00 45.11 H new ATOM 0 HD12 LEU B 18 -1.305 1.368 -5.869 1.00 45.11 H new ATOM 0 HD13 LEU B 18 -1.985 -0.252 -6.148 1.00 45.11 H new ATOM 0 HD21 LEU B 18 -1.293 -1.345 -3.353 1.00 34.22 H new ATOM 0 HD22 LEU B 18 -0.997 -2.237 -4.864 1.00 34.22 H new ATOM 0 HD23 LEU B 18 0.342 -1.938 -3.731 1.00 34.22 H new ATOM 591 N PHE B 19 2.216 2.475 -5.133 1.00 32.24 N ATOM 592 CA PHE B 19 2.233 3.917 -5.353 1.00 71.51 C ATOM 593 C PHE B 19 3.663 4.428 -5.492 1.00 4.34 C ATOM 594 O PHE B 19 3.894 5.532 -5.988 1.00 33.42 O ATOM 595 CB PHE B 19 1.531 4.637 -4.200 1.00 63.12 C ATOM 596 CG PHE B 19 0.568 5.697 -4.655 1.00 40.52 C ATOM 597 CD1 PHE B 19 -0.601 5.354 -5.312 1.00 21.41 C ATOM 598 CD2 PHE B 19 0.834 7.038 -4.423 1.00 42.12 C ATOM 599 CE1 PHE B 19 -1.490 6.327 -5.732 1.00 13.41 C ATOM 600 CE2 PHE B 19 -0.051 8.015 -4.839 1.00 55.12 C ATOM 601 CZ PHE B 19 -1.213 7.659 -5.495 1.00 43.51 C ATOM 0 H PHE B 19 2.261 2.197 -4.153 1.00 32.24 H new ATOM 0 HA PHE B 19 1.700 4.125 -6.281 1.00 71.51 H new ATOM 0 HB2 PHE B 19 0.995 3.904 -3.597 1.00 63.12 H new ATOM 0 HB3 PHE B 19 2.282 5.092 -3.555 1.00 63.12 H new ATOM 0 HD1 PHE B 19 -0.822 4.314 -5.499 1.00 21.41 H new ATOM 0 HD2 PHE B 19 1.742 7.322 -3.912 1.00 42.12 H new ATOM 0 HE1 PHE B 19 -2.398 6.046 -6.244 1.00 13.41 H new ATOM 0 HE2 PHE B 19 0.166 9.056 -4.651 1.00 55.12 H new ATOM 0 HZ PHE B 19 -1.904 8.421 -5.822 1.00 43.51 H new ATOM 611 N ARG B 20 4.621 3.619 -5.051 1.00 22.13 N ATOM 612 CA ARG B 20 6.029 3.990 -5.124 1.00 65.51 C ATOM 613 C ARG B 20 6.814 2.980 -5.955 1.00 14.22 C ATOM 614 O ARG B 20 7.771 3.337 -6.643 1.00 34.44 O ATOM 615 CB ARG B 20 6.627 4.086 -3.720 1.00 35.12 C ATOM 616 CG ARG B 20 5.920 5.090 -2.824 1.00 11.51 C ATOM 617 CD ARG B 20 5.303 4.416 -1.608 1.00 25.51 C ATOM 618 NE ARG B 20 4.892 5.384 -0.596 1.00 60.04 N ATOM 619 CZ ARG B 20 4.128 5.077 0.447 1.00 0.32 C ATOM 620 NH1 ARG B 20 3.696 3.835 0.613 1.00 43.23 N ATOM 621 NH2 ARG B 20 3.797 6.014 1.327 1.00 62.14 N ATOM 0 H ARG B 20 4.447 2.702 -4.639 1.00 22.13 H new ATOM 0 HA ARG B 20 6.098 4.965 -5.607 1.00 65.51 H new ATOM 0 HB2 ARG B 20 6.589 3.103 -3.250 1.00 35.12 H new ATOM 0 HB3 ARG B 20 7.679 4.361 -3.800 1.00 35.12 H new ATOM 0 HG2 ARG B 20 6.629 5.851 -2.498 1.00 11.51 H new ATOM 0 HG3 ARG B 20 5.142 5.601 -3.392 1.00 11.51 H new ATOM 0 HD2 ARG B 20 4.440 3.828 -1.919 1.00 25.51 H new ATOM 0 HD3 ARG B 20 6.023 3.722 -1.174 1.00 25.51 H new ATOM 0 HE ARG B 20 5.208 6.349 -0.695 1.00 60.04 H new ATOM 0 HH11 ARG B 20 3.950 3.112 -0.061 1.00 43.23 H new ATOM 0 HH12 ARG B 20 3.110 3.602 1.414 1.00 43.23 H new ATOM 0 HH21 ARG B 20 4.129 6.970 1.203 1.00 62.14 H new ATOM 0 HH22 ARG B 20 3.211 5.778 2.127 1.00 62.14 H new ATOM 635 N ARG B 21 6.404 1.717 -5.886 1.00 4.53 N ATOM 636 CA ARG B 21 7.070 0.655 -6.630 1.00 12.54 C ATOM 637 C ARG B 21 6.455 0.494 -8.016 1.00 21.30 C ATOM 638 O ARG B 21 7.052 -0.111 -8.905 1.00 0.43 O ATOM 639 CB ARG B 21 6.983 -0.666 -5.864 1.00 21.22 C ATOM 640 CG ARG B 21 8.258 -1.490 -5.923 1.00 33.44 C ATOM 641 CD ARG B 21 8.872 -1.667 -4.543 1.00 21.22 C ATOM 642 NE ARG B 21 9.459 -2.994 -4.371 1.00 42.54 N ATOM 643 CZ ARG B 21 10.598 -3.372 -4.940 1.00 62.11 C ATOM 644 NH1 ARG B 21 11.268 -2.531 -5.715 1.00 42.14 N ATOM 645 NH2 ARG B 21 11.067 -4.596 -4.735 1.00 5.34 N ATOM 0 H ARG B 21 5.613 1.405 -5.322 1.00 4.53 H new ATOM 0 HA ARG B 21 8.118 0.930 -6.747 1.00 12.54 H new ATOM 0 HB2 ARG B 21 6.744 -0.456 -4.821 1.00 21.22 H new ATOM 0 HB3 ARG B 21 6.160 -1.256 -6.267 1.00 21.22 H new ATOM 0 HG2 ARG B 21 8.041 -2.467 -6.354 1.00 33.44 H new ATOM 0 HG3 ARG B 21 8.977 -1.003 -6.582 1.00 33.44 H new ATOM 0 HD2 ARG B 21 9.639 -0.908 -4.388 1.00 21.22 H new ATOM 0 HD3 ARG B 21 8.107 -1.508 -3.783 1.00 21.22 H new ATOM 0 HE ARG B 21 8.967 -3.666 -3.782 1.00 42.54 H new ATOM 0 HH11 ARG B 21 10.909 -1.590 -5.876 1.00 42.14 H new ATOM 0 HH12 ARG B 21 12.142 -2.825 -6.150 1.00 42.14 H new ATOM 0 HH21 ARG B 21 10.553 -5.246 -4.141 1.00 5.34 H new ATOM 0 HH22 ARG B 21 11.942 -4.887 -5.172 1.00 5.34 H new ATOM 659 N ASN B 22 5.255 1.039 -8.193 1.00 55.33 N ATOM 660 CA ASN B 22 4.557 0.954 -9.471 1.00 42.33 C ATOM 661 C ASN B 22 4.280 2.346 -10.032 1.00 10.31 C ATOM 662 O ASN B 22 4.560 2.624 -11.198 1.00 31.02 O ATOM 663 CB ASN B 22 3.244 0.187 -9.308 1.00 15.40 C ATOM 664 CG ASN B 22 3.029 -0.832 -10.411 1.00 21.12 C ATOM 665 OD1 ASN B 22 3.583 -1.931 -10.372 1.00 62.31 O ATOM 666 ND2 ASN B 22 2.222 -0.470 -11.402 1.00 13.32 N ATOM 0 H ASN B 22 4.746 1.544 -7.467 1.00 55.33 H new ATOM 0 HA ASN B 22 5.197 0.419 -10.173 1.00 42.33 H new ATOM 0 HB2 ASN B 22 3.240 -0.320 -8.343 1.00 15.40 H new ATOM 0 HB3 ASN B 22 2.413 0.892 -9.301 1.00 15.40 H new ATOM 0 HD21 ASN B 22 2.040 -1.113 -12.172 1.00 13.32 H new ATOM 0 HD22 ASN B 22 1.784 0.451 -11.393 1.00 13.32 H new ATOM 673 N PHE B 23 3.728 3.216 -9.194 1.00 43.32 N ATOM 674 CA PHE B 23 3.413 4.580 -9.606 1.00 71.32 C ATOM 675 C PHE B 23 4.483 5.555 -9.126 1.00 2.23 C ATOM 676 O PHE B 23 4.295 6.770 -9.169 1.00 4.55 O ATOM 677 CB PHE B 23 2.045 4.996 -9.060 1.00 12.43 C ATOM 678 CG PHE B 23 0.944 4.033 -9.401 1.00 10.52 C ATOM 679 CD1 PHE B 23 0.835 3.510 -10.678 1.00 23.35 C ATOM 680 CD2 PHE B 23 0.018 3.652 -8.443 1.00 22.10 C ATOM 681 CE1 PHE B 23 -0.177 2.623 -10.996 1.00 4.40 C ATOM 682 CE2 PHE B 23 -0.996 2.765 -8.754 1.00 14.55 C ATOM 683 CZ PHE B 23 -1.094 2.251 -10.032 1.00 0.25 C ATOM 0 H PHE B 23 3.489 3.002 -8.226 1.00 43.32 H new ATOM 0 HA PHE B 23 3.386 4.607 -10.695 1.00 71.32 H new ATOM 0 HB2 PHE B 23 2.110 5.092 -7.976 1.00 12.43 H new ATOM 0 HB3 PHE B 23 1.790 5.980 -9.453 1.00 12.43 H new ATOM 0 HD1 PHE B 23 1.549 3.798 -11.435 1.00 23.35 H new ATOM 0 HD2 PHE B 23 0.089 4.052 -7.442 1.00 22.10 H new ATOM 0 HE1 PHE B 23 -0.250 2.222 -11.996 1.00 4.40 H new ATOM 0 HE2 PHE B 23 -1.711 2.474 -7.998 1.00 14.55 H new ATOM 0 HZ PHE B 23 -1.886 1.559 -10.277 1.00 0.25 H new ATOM 693 N GLY B 24 5.608 5.012 -8.668 1.00 64.11 N ATOM 694 CA GLY B 24 6.692 5.848 -8.186 1.00 32.53 C ATOM 695 C GLY B 24 7.832 5.947 -9.180 1.00 42.42 C ATOM 696 O GLY B 24 8.643 6.871 -9.114 1.00 40.43 O ATOM 0 H GLY B 24 5.787 4.009 -8.622 1.00 64.11 H new ATOM 0 HA2 GLY B 24 6.310 6.847 -7.975 1.00 32.53 H new ATOM 0 HA3 GLY B 24 7.068 5.445 -7.246 1.00 32.53 H new ATOM 700 N TYR B 25 7.897 4.994 -10.102 1.00 65.43 N ATOM 701 CA TYR B 25 8.949 4.977 -11.112 1.00 11.10 C ATOM 702 C TYR B 25 9.038 6.321 -11.828 1.00 0.03 C ATOM 703 O TYR B 25 10.110 6.727 -12.278 1.00 45.22 O ATOM 704 CB TYR B 25 8.693 3.861 -12.126 1.00 24.31 C ATOM 705 CG TYR B 25 9.876 2.942 -12.327 1.00 71.42 C ATOM 706 CD1 TYR B 25 10.268 2.055 -11.332 1.00 15.33 C ATOM 707 CD2 TYR B 25 10.602 2.960 -13.511 1.00 1.31 C ATOM 708 CE1 TYR B 25 11.349 1.214 -11.510 1.00 34.02 C ATOM 709 CE2 TYR B 25 11.684 2.121 -13.699 1.00 63.20 C ATOM 710 CZ TYR B 25 12.053 1.250 -12.695 1.00 3.24 C ATOM 711 OH TYR B 25 13.131 0.413 -12.878 1.00 41.42 O ATOM 0 H TYR B 25 7.234 4.222 -10.171 1.00 65.43 H new ATOM 0 HA TYR B 25 9.898 4.791 -10.609 1.00 11.10 H new ATOM 0 HB2 TYR B 25 7.838 3.271 -11.796 1.00 24.31 H new ATOM 0 HB3 TYR B 25 8.423 4.307 -13.083 1.00 24.31 H new ATOM 0 HD1 TYR B 25 9.718 2.023 -10.403 1.00 15.33 H new ATOM 0 HD2 TYR B 25 10.316 3.642 -14.298 1.00 1.31 H new ATOM 0 HE1 TYR B 25 11.641 0.532 -10.725 1.00 34.02 H new ATOM 0 HE2 TYR B 25 12.237 2.147 -14.626 1.00 63.20 H new ATOM 0 HH TYR B 25 13.515 0.564 -13.767 1.00 41.42 H new ATOM 721 N THR B 26 7.904 7.006 -11.930 1.00 4.00 N ATOM 722 CA THR B 26 7.853 8.304 -12.592 1.00 63.23 C ATOM 723 C THR B 26 8.913 9.247 -12.036 1.00 55.32 C ATOM 724 O THR B 26 9.459 10.081 -12.759 1.00 24.41 O ATOM 725 CB THR B 26 6.467 8.958 -12.438 1.00 51.43 C ATOM 726 OG1 THR B 26 6.338 10.054 -13.351 1.00 1.21 O ATOM 727 CG2 THR B 26 6.257 9.452 -11.014 1.00 61.30 C ATOM 0 H THR B 26 7.008 6.684 -11.563 1.00 4.00 H new ATOM 0 HA THR B 26 8.048 8.128 -13.650 1.00 63.23 H new ATOM 0 HB THR B 26 5.709 8.207 -12.662 1.00 51.43 H new ATOM 0 HG1 THR B 26 5.454 10.463 -13.248 1.00 1.21 H new ATOM 0 HG21 THR B 26 5.272 9.910 -10.929 1.00 61.30 H new ATOM 0 HG22 THR B 26 6.327 8.612 -10.323 1.00 61.30 H new ATOM 0 HG23 THR B 26 7.022 10.189 -10.768 1.00 61.30 H new ATOM 735 N LEU B 27 9.200 9.112 -10.745 1.00 2.03 N ATOM 736 CA LEU B 27 10.197 9.952 -10.091 1.00 45.05 C ATOM 737 C LEU B 27 11.457 9.155 -9.771 1.00 33.30 C ATOM 738 O LEU B 27 12.567 9.686 -9.807 1.00 63.31 O ATOM 739 CB LEU B 27 9.621 10.555 -8.808 1.00 25.34 C ATOM 740 CG LEU B 27 10.635 10.909 -7.720 1.00 44.03 C ATOM 741 CD1 LEU B 27 11.634 11.934 -8.234 1.00 42.31 C ATOM 742 CD2 LEU B 27 9.925 11.431 -6.479 1.00 71.14 C ATOM 0 H LEU B 27 8.756 8.429 -10.131 1.00 2.03 H new ATOM 0 HA LEU B 27 10.464 10.757 -10.776 1.00 45.05 H new ATOM 0 HB2 LEU B 27 9.069 11.458 -9.070 1.00 25.34 H new ATOM 0 HB3 LEU B 27 8.901 9.851 -8.391 1.00 25.34 H new ATOM 0 HG LEU B 27 11.180 10.004 -7.450 1.00 44.03 H new ATOM 0 HD11 LEU B 27 12.348 12.174 -7.446 1.00 42.31 H new ATOM 0 HD12 LEU B 27 12.166 11.525 -9.093 1.00 42.31 H new ATOM 0 HD13 LEU B 27 11.105 12.839 -8.532 1.00 42.31 H new ATOM 0 HD21 LEU B 27 10.662 11.678 -5.715 1.00 71.14 H new ATOM 0 HD22 LEU B 27 9.354 12.324 -6.735 1.00 71.14 H new ATOM 0 HD23 LEU B 27 9.249 10.666 -6.097 1.00 71.14 H new