USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 389 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -1.09 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.0092 (180deg=-0.117) USER MOD Single : B 1 LYS N :NH3+ -167:sc= -0.0367 (180deg=-0.289) USER MOD Single : B 1 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 122:sc= 0.836 USER MOD Single : B 6 THR OG1 : rot -5:sc= 1.04 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : B 9 ASN : amide:sc= -5.48 K(o=-5.5,f=-11!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 54:sc= 0.0596 USER MOD Single : B 16 HIS : no HE2:sc= -0.475 X(o=-0.47,f=-0.75) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 79:sc= 0.747 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 4.595 -0.170 -2.168 1.00 13.41 N ATOM 18 CA ALA A 2 5.936 0.255 -1.788 1.00 52.42 C ATOM 19 C ALA A 2 6.556 1.140 -2.863 1.00 41.15 C ATOM 20 O ALA A 2 7.443 0.709 -3.601 1.00 74.40 O ATOM 21 CB ALA A 2 6.819 -0.956 -1.524 1.00 54.34 C ATOM 0 HA ALA A 2 5.859 0.841 -0.872 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.818 -0.623 -1.241 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.391 -1.549 -0.715 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.881 -1.565 -2.426 1.00 54.34 H new ATOM 27 N ARG A 3 6.085 2.380 -2.948 1.00 33.15 N ATOM 28 CA ARG A 3 6.593 3.325 -3.935 1.00 73.43 C ATOM 29 C ARG A 3 7.374 4.449 -3.260 1.00 31.15 C ATOM 30 O ARG A 3 8.198 5.110 -3.889 1.00 61.11 O ATOM 31 CB ARG A 3 5.440 3.910 -4.752 1.00 33.51 C ATOM 32 CG ARG A 3 4.200 4.212 -3.926 1.00 73.33 C ATOM 33 CD ARG A 3 3.112 4.858 -4.770 1.00 73.42 C ATOM 34 NE ARG A 3 2.467 3.897 -5.661 1.00 32.31 N ATOM 35 CZ ARG A 3 1.327 4.136 -6.299 1.00 75.45 C ATOM 36 NH1 ARG A 3 0.709 5.300 -6.145 1.00 3.43 N ATOM 37 NH2 ARG A 3 0.803 3.212 -7.093 1.00 72.11 N ATOM 0 H ARG A 3 5.352 2.754 -2.345 1.00 33.15 H new ATOM 0 HA ARG A 3 7.267 2.788 -4.603 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.777 4.827 -5.235 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.176 3.210 -5.545 1.00 33.51 H new ATOM 0 HG2 ARG A 3 3.821 3.290 -3.486 1.00 73.33 H new ATOM 0 HG3 ARG A 3 4.463 4.874 -3.101 1.00 73.33 H new ATOM 0 HD2 ARG A 3 2.363 5.305 -4.116 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.543 5.667 -5.360 1.00 73.42 H new ATOM 0 HE ARG A 3 2.917 2.992 -5.801 1.00 32.31 H new ATOM 0 HH11 ARG A 3 1.109 6.013 -5.536 1.00 3.43 H new ATOM 0 HH12 ARG A 3 -0.166 5.481 -6.636 1.00 3.43 H new ATOM 0 HH21 ARG A 3 1.276 2.316 -7.214 1.00 72.11 H new ATOM 0 HH22 ARG A 3 -0.073 3.397 -7.582 1.00 72.11 H new ATOM 51 N GLY A 4 7.107 4.659 -1.975 1.00 70.31 N ATOM 52 CA GLY A 4 7.792 5.704 -1.236 1.00 10.21 C ATOM 53 C GLY A 4 9.219 5.328 -0.891 1.00 52.02 C ATOM 54 O GLY A 4 9.994 6.167 -0.430 1.00 44.44 O ATOM 0 H GLY A 4 6.429 4.124 -1.432 1.00 70.31 H new ATOM 0 HA2 GLY A 4 7.793 6.621 -1.825 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.243 5.916 -0.318 1.00 10.21 H new ATOM 58 N TRP A 5 9.568 4.066 -1.112 1.00 61.33 N ATOM 59 CA TRP A 5 10.912 3.582 -0.820 1.00 33.41 C ATOM 60 C TRP A 5 11.604 3.096 -2.088 1.00 33.12 C ATOM 61 O TRP A 5 12.819 2.902 -2.109 1.00 2.53 O ATOM 62 CB TRP A 5 10.856 2.452 0.211 1.00 62.22 C ATOM 63 CG TRP A 5 10.742 2.941 1.623 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.601 4.236 2.033 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.759 2.141 2.811 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.531 4.289 3.404 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.625 3.018 3.905 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.875 0.770 3.056 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.604 2.567 5.222 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.854 0.325 4.363 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.718 1.219 5.433 1.00 51.44 C ATOM 0 H TRP A 5 8.939 3.359 -1.493 1.00 61.33 H new ATOM 0 HA TRP A 5 11.489 4.411 -0.410 1.00 33.41 H new ATOM 0 HB2 TRP A 5 10.006 1.808 -0.013 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.753 1.840 0.117 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.552 5.092 1.376 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.426 5.138 3.959 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.979 0.072 2.239 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.501 3.256 6.048 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.944 -0.732 4.564 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.703 0.838 6.443 1.00 51.44 H new ATOM 82 N LYS A 6 10.822 2.902 -3.145 1.00 3.24 N ATOM 83 CA LYS A 6 11.360 2.440 -4.420 1.00 74.20 C ATOM 84 C LYS A 6 11.077 3.449 -5.528 1.00 31.32 C ATOM 85 O LYS A 6 11.991 3.898 -6.221 1.00 13.24 O ATOM 86 CB LYS A 6 10.759 1.082 -4.787 1.00 2.44 C ATOM 87 CG LYS A 6 11.184 -0.043 -3.858 1.00 34.54 C ATOM 88 CD LYS A 6 10.010 -0.936 -3.492 1.00 53.31 C ATOM 89 CE LYS A 6 10.476 -2.240 -2.865 1.00 14.41 C ATOM 90 NZ LYS A 6 10.487 -3.358 -3.849 1.00 55.14 N ATOM 0 H LYS A 6 9.814 3.057 -3.144 1.00 3.24 H new ATOM 0 HA LYS A 6 12.440 2.337 -4.315 1.00 74.20 H new ATOM 0 HB2 LYS A 6 9.672 1.160 -4.775 1.00 2.44 H new ATOM 0 HB3 LYS A 6 11.050 0.829 -5.807 1.00 2.44 H new ATOM 0 HG2 LYS A 6 11.960 -0.639 -4.338 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.620 0.377 -2.951 1.00 34.54 H new ATOM 0 HD2 LYS A 6 9.355 -0.411 -2.797 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.422 -1.150 -4.385 1.00 53.31 H new ATOM 0 HE2 LYS A 6 11.477 -2.108 -2.455 1.00 14.41 H new ATOM 0 HE3 LYS A 6 9.821 -2.496 -2.032 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 10.811 -4.229 -3.381 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 9.527 -3.502 -4.222 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 11.131 -3.125 -4.632 1.00 55.14 H new ATOM 104 N ARG A 7 9.806 3.804 -5.688 1.00 32.10 N ATOM 105 CA ARG A 7 9.403 4.761 -6.712 1.00 51.12 C ATOM 106 C ARG A 7 10.097 6.104 -6.503 1.00 71.40 C ATOM 107 O ARG A 7 10.752 6.624 -7.406 1.00 64.12 O ATOM 108 CB ARG A 7 7.886 4.950 -6.694 1.00 61.24 C ATOM 109 CG ARG A 7 7.301 5.308 -8.050 1.00 52.05 C ATOM 110 CD ARG A 7 6.676 4.098 -8.725 1.00 72.13 C ATOM 111 NE ARG A 7 5.970 4.458 -9.952 1.00 54.44 N ATOM 112 CZ ARG A 7 5.513 3.568 -10.824 1.00 23.54 C ATOM 113 NH1 ARG A 7 5.683 2.272 -10.606 1.00 13.44 N ATOM 114 NH2 ARG A 7 4.881 3.974 -11.919 1.00 31.51 N ATOM 0 H ARG A 7 9.038 3.443 -5.122 1.00 32.10 H new ATOM 0 HA ARG A 7 9.701 4.365 -7.683 1.00 51.12 H new ATOM 0 HB2 ARG A 7 7.418 4.033 -6.337 1.00 61.24 H new ATOM 0 HB3 ARG A 7 7.635 5.735 -5.981 1.00 61.24 H new ATOM 0 HG2 ARG A 7 6.548 6.087 -7.928 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.084 5.718 -8.688 1.00 52.05 H new ATOM 0 HD2 ARG A 7 7.454 3.370 -8.955 1.00 72.13 H new ATOM 0 HD3 ARG A 7 5.982 3.617 -8.036 1.00 72.13 H new ATOM 0 HE ARG A 7 5.820 5.447 -10.149 1.00 54.44 H new ATOM 0 HH11 ARG A 7 6.167 1.955 -9.766 1.00 13.44 H new ATOM 0 HH12 ARG A 7 5.330 1.591 -11.279 1.00 13.44 H new ATOM 0 HH21 ARG A 7 4.747 4.970 -12.090 1.00 31.51 H new ATOM 0 HH22 ARG A 7 4.530 3.289 -12.589 1.00 31.51 H new ATOM 128 N LYS A 8 9.947 6.661 -5.306 1.00 52.25 N ATOM 129 CA LYS A 8 10.559 7.944 -4.977 1.00 52.20 C ATOM 130 C LYS A 8 12.072 7.890 -5.169 1.00 54.05 C ATOM 131 O LYS A 8 12.600 8.409 -6.153 1.00 5.32 O ATOM 132 CB LYS A 8 10.232 8.333 -3.534 1.00 32.22 C ATOM 133 CG LYS A 8 8.956 9.147 -3.398 1.00 51.41 C ATOM 134 CD LYS A 8 7.772 8.440 -4.036 1.00 1.11 C ATOM 135 CE LYS A 8 7.533 8.926 -5.457 1.00 32.10 C ATOM 136 NZ LYS A 8 6.259 9.687 -5.575 1.00 63.32 N ATOM 0 H LYS A 8 9.407 6.245 -4.547 1.00 52.25 H new ATOM 0 HA LYS A 8 10.151 8.697 -5.652 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.141 7.428 -2.934 1.00 32.22 H new ATOM 0 HB3 LYS A 8 11.064 8.905 -3.123 1.00 32.22 H new ATOM 0 HG2 LYS A 8 8.748 9.326 -2.343 1.00 51.41 H new ATOM 0 HG3 LYS A 8 9.094 10.122 -3.866 1.00 51.41 H new ATOM 0 HD2 LYS A 8 7.950 7.365 -4.043 1.00 1.11 H new ATOM 0 HD3 LYS A 8 6.878 8.612 -3.436 1.00 1.11 H new ATOM 0 HE2 LYS A 8 8.364 9.558 -5.769 1.00 32.10 H new ATOM 0 HE3 LYS A 8 7.510 8.072 -6.134 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 6.132 10.001 -6.558 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 5.463 9.076 -5.301 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 6.291 10.516 -4.948 1.00 63.32 H new ATOM 150 N CYS A 9 12.761 7.261 -4.225 1.00 13.33 N ATOM 151 CA CYS A 9 14.214 7.139 -4.291 1.00 75.22 C ATOM 152 C CYS A 9 14.637 5.673 -4.293 1.00 63.21 C ATOM 153 O CYS A 9 14.435 4.942 -3.323 1.00 2.11 O ATOM 154 CB CYS A 9 14.861 7.867 -3.113 1.00 51.45 C ATOM 155 SG CYS A 9 16.650 8.082 -3.271 1.00 72.55 S ATOM 0 H CYS A 9 12.338 6.827 -3.404 1.00 13.33 H new ATOM 0 HA CYS A 9 14.551 7.597 -5.221 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.396 8.847 -3.006 1.00 51.45 H new ATOM 0 HB3 CYS A 9 14.652 7.313 -2.198 1.00 51.45 H new ATOM 0 HG CYS A 9 17.105 8.710 -2.228 1.00 72.55 H new ATOM 161 N PRO A 10 15.237 5.233 -5.409 1.00 12.51 N ATOM 162 CA PRO A 10 15.700 3.851 -5.565 1.00 1.22 C ATOM 163 C PRO A 10 16.900 3.538 -4.678 1.00 55.43 C ATOM 164 O PRO A 10 17.822 2.831 -5.089 1.00 32.12 O ATOM 165 CB PRO A 10 16.092 3.773 -7.042 1.00 10.31 C ATOM 166 CG PRO A 10 16.420 5.176 -7.422 1.00 12.21 C ATOM 167 CD PRO A 10 15.510 6.049 -6.603 1.00 74.31 C ATOM 0 HA PRO A 10 14.936 3.130 -5.274 1.00 1.22 H new ATOM 0 HB2 PRO A 10 16.946 3.113 -7.190 1.00 10.31 H new ATOM 0 HB3 PRO A 10 15.276 3.379 -7.648 1.00 10.31 H new ATOM 0 HG2 PRO A 10 17.466 5.402 -7.217 1.00 12.21 H new ATOM 0 HG3 PRO A 10 16.262 5.339 -8.488 1.00 12.21 H new ATOM 0 HD2 PRO A 10 15.987 6.994 -6.343 1.00 74.31 H new ATOM 0 HD3 PRO A 10 14.594 6.292 -7.142 1.00 74.31 H new ATOM 175 N LEU A 11 16.885 4.068 -3.460 1.00 64.02 N ATOM 176 CA LEU A 11 17.972 3.846 -2.514 1.00 14.22 C ATOM 177 C LEU A 11 17.573 2.823 -1.455 1.00 21.33 C ATOM 178 O LEU A 11 18.393 2.409 -0.636 1.00 21.30 O ATOM 179 CB LEU A 11 18.370 5.162 -1.844 1.00 11.33 C ATOM 180 CG LEU A 11 17.530 5.581 -0.636 1.00 2.44 C ATOM 181 CD1 LEU A 11 16.048 5.434 -0.940 1.00 43.10 C ATOM 182 CD2 LEU A 11 17.910 4.759 0.587 1.00 20.43 C ATOM 0 H LEU A 11 16.131 4.655 -3.104 1.00 64.02 H new ATOM 0 HA LEU A 11 18.826 3.455 -3.067 1.00 14.22 H new ATOM 0 HB2 LEU A 11 19.411 5.086 -1.529 1.00 11.33 H new ATOM 0 HB3 LEU A 11 18.320 5.956 -2.589 1.00 11.33 H new ATOM 0 HG LEU A 11 17.733 6.630 -0.422 1.00 2.44 H new ATOM 0 HD11 LEU A 11 15.466 5.737 -0.069 1.00 43.10 H new ATOM 0 HD12 LEU A 11 15.786 6.066 -1.789 1.00 43.10 H new ATOM 0 HD13 LEU A 11 15.827 4.394 -1.180 1.00 43.10 H new ATOM 0 HD21 LEU A 11 17.303 5.070 1.437 1.00 20.43 H new ATOM 0 HD22 LEU A 11 17.736 3.702 0.384 1.00 20.43 H new ATOM 0 HD23 LEU A 11 18.964 4.915 0.817 1.00 20.43 H new ATOM 194 N PHE A 12 16.307 2.419 -1.479 1.00 11.02 N ATOM 195 CA PHE A 12 15.798 1.443 -0.523 1.00 34.33 C ATOM 196 C PHE A 12 15.257 0.209 -1.238 1.00 45.21 C ATOM 197 O PHE A 12 15.085 -0.847 -0.632 1.00 24.04 O ATOM 198 CB PHE A 12 14.698 2.069 0.339 1.00 13.34 C ATOM 199 CG PHE A 12 14.705 1.588 1.762 1.00 4.12 C ATOM 200 CD1 PHE A 12 15.474 2.229 2.720 1.00 2.30 C ATOM 201 CD2 PHE A 12 13.943 0.494 2.142 1.00 65.34 C ATOM 202 CE1 PHE A 12 15.483 1.790 4.030 1.00 11.25 C ATOM 203 CE2 PHE A 12 13.947 0.052 3.451 1.00 3.54 C ATOM 204 CZ PHE A 12 14.719 0.699 4.396 1.00 51.12 C ATOM 0 H PHE A 12 15.615 2.753 -2.150 1.00 11.02 H new ATOM 0 HA PHE A 12 16.624 1.136 0.118 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.813 3.153 0.330 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.728 1.847 -0.106 1.00 13.34 H new ATOM 0 HD1 PHE A 12 16.074 3.082 2.439 1.00 2.30 H new ATOM 0 HD2 PHE A 12 13.340 -0.018 1.407 1.00 65.34 H new ATOM 0 HE1 PHE A 12 16.087 2.299 4.767 1.00 11.25 H new ATOM 0 HE2 PHE A 12 13.346 -0.799 3.735 1.00 3.54 H new ATOM 0 HZ PHE A 12 14.725 0.353 5.419 1.00 51.12 H new ATOM 214 N GLY A 13 14.993 0.352 -2.534 1.00 14.50 N ATOM 215 CA GLY A 13 14.476 -0.758 -3.313 1.00 33.21 C ATOM 216 C GLY A 13 15.570 -1.697 -3.784 1.00 74.54 C ATOM 217 O GLY A 13 15.621 -2.856 -3.375 1.00 14.33 O ATOM 0 H GLY A 13 15.128 1.217 -3.058 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.757 -1.315 -2.712 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.937 -0.371 -4.178 1.00 33.21 H new ATOM 221 N LYS A 14 16.445 -1.195 -4.647 1.00 41.12 N ATOM 222 CA LYS A 14 17.544 -1.995 -5.175 1.00 51.14 C ATOM 223 C LYS A 14 18.570 -2.296 -4.087 1.00 23.01 C ATOM 224 O LYS A 14 19.232 -3.333 -4.117 1.00 54.32 O ATOM 225 CB LYS A 14 18.219 -1.266 -6.339 1.00 62.33 C ATOM 226 CG LYS A 14 19.078 -0.091 -5.905 1.00 44.41 C ATOM 227 CD LYS A 14 19.292 0.893 -7.043 1.00 60.34 C ATOM 228 CE LYS A 14 20.628 1.610 -6.916 1.00 14.15 C ATOM 229 NZ LYS A 14 21.771 0.714 -7.245 1.00 25.52 N ATOM 0 H LYS A 14 16.415 -0.237 -4.996 1.00 41.12 H new ATOM 0 HA LYS A 14 17.133 -2.939 -5.534 1.00 51.14 H new ATOM 0 HB2 LYS A 14 18.838 -1.974 -6.890 1.00 62.33 H new ATOM 0 HB3 LYS A 14 17.452 -0.910 -7.027 1.00 62.33 H new ATOM 0 HG2 LYS A 14 18.603 0.418 -5.067 1.00 44.41 H new ATOM 0 HG3 LYS A 14 20.043 -0.455 -5.551 1.00 44.41 H new ATOM 0 HD2 LYS A 14 19.251 0.364 -7.995 1.00 60.34 H new ATOM 0 HD3 LYS A 14 18.484 1.625 -7.049 1.00 60.34 H new ATOM 0 HE2 LYS A 14 20.641 2.474 -7.580 1.00 14.15 H new ATOM 0 HE3 LYS A 14 20.743 1.987 -5.900 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 22.623 1.286 -7.413 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 21.941 0.063 -6.452 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 21.548 0.166 -8.101 1.00 25.52 H new ATOM 243 N GLY A 15 18.694 -1.384 -3.128 1.00 20.24 N ATOM 244 CA GLY A 15 19.640 -1.573 -2.043 1.00 62.31 C ATOM 245 C GLY A 15 19.147 -2.566 -1.010 1.00 61.43 C ATOM 246 O GLY A 15 19.548 -3.728 -1.014 1.00 13.30 O ATOM 0 H GLY A 15 18.157 -0.518 -3.083 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.590 -1.919 -2.450 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.830 -0.615 -1.560 1.00 62.31 H new ATOM 250 N GLY A 16 18.273 -2.105 -0.119 1.00 32.43 N ATOM 251 CA GLY A 16 17.740 -2.974 0.914 1.00 50.35 C ATOM 252 C GLY A 16 16.370 -3.519 0.564 1.00 62.11 C ATOM 253 O GLY A 16 15.353 -3.017 1.041 1.00 73.03 O ATOM 0 H GLY A 16 17.925 -1.146 -0.095 1.00 32.43 H new ATOM 0 HA2 GLY A 16 18.427 -3.804 1.076 1.00 50.35 H new ATOM 0 HA3 GLY A 16 17.679 -2.423 1.852 1.00 50.35 H new ATOM 258 N LYS B 1 18.264 3.886 6.392 1.00 31.34 N ATOM 259 CA LYS B 1 17.644 5.129 5.951 1.00 44.14 C ATOM 260 C LYS B 1 16.265 4.868 5.353 1.00 65.23 C ATOM 261 O LYS B 1 16.132 4.640 4.151 1.00 5.03 O ATOM 262 CB LYS B 1 18.533 5.829 4.920 1.00 44.12 C ATOM 263 CG LYS B 1 19.956 6.060 5.401 1.00 74.30 C ATOM 264 CD LYS B 1 19.986 6.897 6.668 1.00 52.42 C ATOM 265 CE LYS B 1 21.227 7.775 6.727 1.00 64.04 C ATOM 266 NZ LYS B 1 20.904 9.165 7.154 1.00 31.23 N ATOM 0 H1 LYS B 1 19.089 4.102 6.987 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.577 3.331 6.941 1.00 31.34 H new ATOM 0 H3 LYS B 1 18.569 3.337 5.563 1.00 31.34 H new ATOM 0 HA LYS B 1 17.527 5.775 6.821 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.559 5.231 4.009 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.086 6.788 4.659 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.439 5.101 5.586 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.529 6.560 4.620 1.00 74.30 H new ATOM 0 HD2 LYS B 1 19.094 7.522 6.713 1.00 52.42 H new ATOM 0 HD3 LYS B 1 19.961 6.242 7.539 1.00 52.42 H new ATOM 0 HE2 LYS B 1 21.947 7.340 7.421 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.703 7.798 5.747 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 21.776 9.731 7.182 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 20.237 9.589 6.479 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 20.473 9.146 8.100 1.00 31.23 H new ATOM 280 N TYR B 2 15.242 4.903 6.199 1.00 75.14 N ATOM 281 CA TYR B 2 13.873 4.669 5.755 1.00 71.03 C ATOM 282 C TYR B 2 13.023 5.925 5.926 1.00 30.14 C ATOM 283 O TYR B 2 12.393 6.394 4.979 1.00 43.21 O ATOM 284 CB TYR B 2 13.253 3.509 6.535 1.00 75.24 C ATOM 285 CG TYR B 2 14.021 3.141 7.784 1.00 1.33 C ATOM 286 CD1 TYR B 2 15.023 2.178 7.748 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.744 3.752 9.000 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.727 1.837 8.886 1.00 52.33 C ATOM 289 CE2 TYR B 2 14.444 3.418 10.143 1.00 53.34 C ATOM 290 CZ TYR B 2 15.434 2.460 10.081 1.00 54.44 C ATOM 291 OH TYR B 2 16.133 2.125 11.218 1.00 12.44 O ATOM 0 H TYR B 2 15.335 5.091 7.197 1.00 75.14 H new ATOM 0 HA TYR B 2 13.900 4.412 4.696 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.232 3.772 6.811 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.193 2.636 5.885 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.255 1.688 6.814 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.968 4.501 9.053 1.00 53.11 H new ATOM 0 HE1 TYR B 2 16.503 1.087 8.840 1.00 52.33 H new ATOM 0 HE2 TYR B 2 14.217 3.904 11.080 1.00 53.34 H new ATOM 0 HH TYR B 2 15.804 2.657 11.973 1.00 12.44 H new ATOM 301 N GLU B 3 13.011 6.463 7.141 1.00 15.12 N ATOM 302 CA GLU B 3 12.237 7.663 7.437 1.00 51.41 C ATOM 303 C GLU B 3 12.568 8.780 6.450 1.00 1.44 C ATOM 304 O GLU B 3 11.672 9.427 5.907 1.00 53.22 O ATOM 305 CB GLU B 3 12.512 8.134 8.867 1.00 2.21 C ATOM 306 CG GLU B 3 13.989 8.302 9.179 1.00 13.10 C ATOM 307 CD GLU B 3 14.249 8.557 10.652 1.00 31.14 C ATOM 308 OE1 GLU B 3 13.648 7.852 11.490 1.00 20.33 O ATOM 309 OE2 GLU B 3 15.052 9.460 10.965 1.00 74.41 O ATOM 0 H GLU B 3 13.528 6.087 7.936 1.00 15.12 H new ATOM 0 HA GLU B 3 11.180 7.416 7.340 1.00 51.41 H new ATOM 0 HB2 GLU B 3 12.004 9.084 9.031 1.00 2.21 H new ATOM 0 HB3 GLU B 3 12.081 7.417 9.566 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.526 7.406 8.869 1.00 13.10 H new ATOM 0 HG3 GLU B 3 14.388 9.131 8.595 1.00 13.10 H new ATOM 316 N ILE B 4 13.859 8.997 6.224 1.00 62.15 N ATOM 317 CA ILE B 4 14.307 10.035 5.302 1.00 62.13 C ATOM 318 C ILE B 4 13.980 9.668 3.859 1.00 24.44 C ATOM 319 O ILE B 4 14.197 10.458 2.940 1.00 45.51 O ATOM 320 CB ILE B 4 15.823 10.280 5.426 1.00 62.42 C ATOM 321 CG1 ILE B 4 16.215 10.456 6.894 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.229 11.502 4.614 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.876 9.235 7.493 1.00 14.42 C ATOM 0 H ILE B 4 14.612 8.470 6.665 1.00 62.15 H new ATOM 0 HA ILE B 4 13.775 10.948 5.571 1.00 62.13 H new ATOM 0 HB ILE B 4 16.350 9.412 5.030 1.00 62.42 H new ATOM 0 HG12 ILE B 4 16.892 11.306 6.982 1.00 73.21 H new ATOM 0 HG13 ILE B 4 15.324 10.698 7.473 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.303 11.663 4.711 1.00 5.44 H new ATOM 0 HG22 ILE B 4 15.979 11.341 3.565 1.00 5.44 H new ATOM 0 HG23 ILE B 4 15.696 12.378 4.984 1.00 5.44 H new ATOM 0 HD11 ILE B 4 17.127 9.431 8.535 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.193 8.387 7.438 1.00 14.42 H new ATOM 0 HD13 ILE B 4 17.786 9.005 6.938 1.00 14.42 H new ATOM 335 N THR B 5 13.451 8.463 3.666 1.00 4.24 N ATOM 336 CA THR B 5 13.091 7.990 2.336 1.00 23.03 C ATOM 337 C THR B 5 11.593 8.131 2.088 1.00 44.35 C ATOM 338 O THR B 5 11.143 8.169 0.942 1.00 1.32 O ATOM 339 CB THR B 5 13.497 6.518 2.133 1.00 35.34 C ATOM 340 OG1 THR B 5 14.912 6.372 2.300 1.00 65.03 O ATOM 341 CG2 THR B 5 13.091 6.029 0.751 1.00 21.53 C ATOM 0 H THR B 5 13.263 7.797 4.415 1.00 4.24 H new ATOM 0 HA THR B 5 13.634 8.610 1.623 1.00 23.03 H new ATOM 0 HB THR B 5 12.979 5.916 2.880 1.00 35.34 H new ATOM 0 HG1 THR B 5 15.092 5.726 3.014 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.388 4.987 0.632 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.010 6.113 0.638 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.583 6.636 -0.009 1.00 21.53 H new ATOM 349 N THR B 6 10.825 8.210 3.169 1.00 63.53 N ATOM 350 CA THR B 6 9.376 8.347 3.069 1.00 43.54 C ATOM 351 C THR B 6 8.895 9.615 3.765 1.00 22.11 C ATOM 352 O THR B 6 7.699 9.909 3.781 1.00 50.31 O ATOM 353 CB THR B 6 8.654 7.132 3.682 1.00 64.24 C ATOM 354 OG1 THR B 6 7.243 7.372 3.724 1.00 44.33 O ATOM 355 CG2 THR B 6 9.169 6.847 5.084 1.00 74.41 C ATOM 0 H THR B 6 11.181 8.182 4.124 1.00 63.53 H new ATOM 0 HA THR B 6 9.136 8.405 2.007 1.00 43.54 H new ATOM 0 HB THR B 6 8.855 6.263 3.056 1.00 64.24 H new ATOM 0 HG1 THR B 6 7.058 8.286 3.423 1.00 44.33 H new ATOM 0 HG21 THR B 6 8.644 5.985 5.496 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.238 6.636 5.043 1.00 74.41 H new ATOM 0 HG23 THR B 6 8.995 7.716 5.719 1.00 74.41 H new ATOM 363 N ILE B 7 9.833 10.362 4.338 1.00 34.42 N ATOM 364 CA ILE B 7 9.502 11.600 5.035 1.00 4.31 C ATOM 365 C ILE B 7 10.179 12.798 4.377 1.00 21.24 C ATOM 366 O ILE B 7 9.827 13.947 4.644 1.00 21.14 O ATOM 367 CB ILE B 7 9.916 11.540 6.517 1.00 44.31 C ATOM 368 CG1 ILE B 7 8.880 12.251 7.388 1.00 24.42 C ATOM 369 CG2 ILE B 7 11.292 12.161 6.707 1.00 73.41 C ATOM 370 CD1 ILE B 7 7.681 11.390 7.725 1.00 40.12 C ATOM 0 H ILE B 7 10.827 10.132 4.334 1.00 34.42 H new ATOM 0 HA ILE B 7 8.420 11.718 4.974 1.00 4.31 H new ATOM 0 HB ILE B 7 9.964 10.495 6.824 1.00 44.31 H new ATOM 0 HG12 ILE B 7 9.356 12.575 8.313 1.00 24.42 H new ATOM 0 HG13 ILE B 7 8.539 13.149 6.873 1.00 24.42 H new ATOM 0 HG21 ILE B 7 11.571 12.111 7.759 1.00 73.41 H new ATOM 0 HG22 ILE B 7 12.023 11.615 6.111 1.00 73.41 H new ATOM 0 HG23 ILE B 7 11.269 13.203 6.387 1.00 73.41 H new ATOM 0 HD11 ILE B 7 6.988 11.958 8.345 1.00 40.12 H new ATOM 0 HD12 ILE B 7 7.181 11.087 6.805 1.00 40.12 H new ATOM 0 HD13 ILE B 7 8.010 10.504 8.268 1.00 40.12 H new ATOM 382 N HIS B 8 11.151 12.521 3.513 1.00 32.25 N ATOM 383 CA HIS B 8 11.876 13.576 2.814 1.00 74.41 C ATOM 384 C HIS B 8 11.829 13.359 1.305 1.00 43.21 C ATOM 385 O HIS B 8 12.480 14.076 0.545 1.00 13.54 O ATOM 386 CB HIS B 8 13.328 13.627 3.290 1.00 44.20 C ATOM 387 CG HIS B 8 13.672 14.883 4.030 1.00 64.53 C ATOM 388 ND1 HIS B 8 14.038 14.897 5.359 1.00 70.32 N ATOM 389 CD2 HIS B 8 13.706 16.172 3.619 1.00 63.12 C ATOM 390 CE1 HIS B 8 14.281 16.140 5.734 1.00 33.42 C ATOM 391 NE2 HIS B 8 14.087 16.933 4.696 1.00 62.24 N ATOM 0 H HIS B 8 11.454 11.575 3.280 1.00 32.25 H new ATOM 0 HA HIS B 8 11.394 14.527 3.041 1.00 74.41 H new ATOM 0 HB2 HIS B 8 13.520 12.770 3.936 1.00 44.20 H new ATOM 0 HB3 HIS B 8 13.988 13.531 2.428 1.00 44.20 H new ATOM 0 HD2 HIS B 8 13.476 16.534 2.628 1.00 63.12 H new ATOM 0 HE1 HIS B 8 14.586 16.454 6.721 1.00 33.42 H new ATOM 0 HE2 HIS B 8 14.202 17.947 4.695 1.00 62.24 H new ATOM 399 N ASN B 9 11.058 12.365 0.878 1.00 60.42 N ATOM 400 CA ASN B 9 10.927 12.053 -0.541 1.00 0.42 C ATOM 401 C ASN B 9 9.640 12.640 -1.111 1.00 22.32 C ATOM 402 O ASN B 9 9.666 13.387 -2.090 1.00 75.41 O ATOM 403 CB ASN B 9 10.951 10.538 -0.755 1.00 60.52 C ATOM 404 CG ASN B 9 12.358 9.975 -0.752 1.00 42.41 C ATOM 405 OD1 ASN B 9 12.691 9.101 -1.553 1.00 11.41 O ATOM 406 ND2 ASN B 9 13.193 10.474 0.153 1.00 30.03 N ATOM 0 H ASN B 9 10.514 11.761 1.494 1.00 60.42 H new ATOM 0 HA ASN B 9 11.771 12.500 -1.066 1.00 0.42 H new ATOM 0 HB2 ASN B 9 10.368 10.054 0.028 1.00 60.52 H new ATOM 0 HB3 ASN B 9 10.470 10.300 -1.704 1.00 60.52 H new ATOM 0 HD21 ASN B 9 14.153 10.134 0.204 1.00 30.03 H new ATOM 0 HD22 ASN B 9 12.874 11.198 0.797 1.00 30.03 H new ATOM 413 N LEU B 10 8.515 12.296 -0.494 1.00 12.12 N ATOM 414 CA LEU B 10 7.217 12.789 -0.939 1.00 31.05 C ATOM 415 C LEU B 10 6.522 13.572 0.170 1.00 32.23 C ATOM 416 O LEU B 10 5.467 14.169 -0.045 1.00 13.21 O ATOM 417 CB LEU B 10 6.332 11.623 -1.386 1.00 41.42 C ATOM 418 CG LEU B 10 5.619 10.855 -0.273 1.00 74.24 C ATOM 419 CD1 LEU B 10 4.590 9.902 -0.856 1.00 22.24 C ATOM 420 CD2 LEU B 10 6.624 10.100 0.584 1.00 43.22 C ATOM 0 H LEU B 10 8.476 11.677 0.316 1.00 12.12 H new ATOM 0 HA LEU B 10 7.381 13.458 -1.784 1.00 31.05 H new ATOM 0 HB2 LEU B 10 5.579 12.008 -2.074 1.00 41.42 H new ATOM 0 HB3 LEU B 10 6.948 10.920 -1.948 1.00 41.42 H new ATOM 0 HG LEU B 10 5.099 11.573 0.361 1.00 74.24 H new ATOM 0 HD11 LEU B 10 4.093 9.365 -0.048 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.851 10.467 -1.424 1.00 22.24 H new ATOM 0 HD13 LEU B 10 5.086 9.189 -1.515 1.00 22.24 H new ATOM 0 HD21 LEU B 10 6.098 9.559 1.371 1.00 43.22 H new ATOM 0 HD22 LEU B 10 7.173 9.393 -0.037 1.00 43.22 H new ATOM 0 HD23 LEU B 10 7.322 10.806 1.033 1.00 43.22 H new ATOM 432 N PHE B 11 7.122 13.567 1.356 1.00 40.31 N ATOM 433 CA PHE B 11 6.562 14.279 2.499 1.00 11.11 C ATOM 434 C PHE B 11 6.856 15.773 2.408 1.00 24.41 C ATOM 435 O PHE B 11 6.482 16.545 3.290 1.00 61.42 O ATOM 436 CB PHE B 11 7.128 13.715 3.804 1.00 34.23 C ATOM 437 CG PHE B 11 6.070 13.251 4.766 1.00 65.12 C ATOM 438 CD1 PHE B 11 6.115 13.624 6.099 1.00 12.41 C ATOM 439 CD2 PHE B 11 5.031 12.443 4.334 1.00 35.22 C ATOM 440 CE1 PHE B 11 5.144 13.199 6.985 1.00 72.21 C ATOM 441 CE2 PHE B 11 4.056 12.015 5.217 1.00 61.44 C ATOM 442 CZ PHE B 11 4.113 12.393 6.544 1.00 50.12 C ATOM 0 H PHE B 11 7.996 13.078 1.551 1.00 40.31 H new ATOM 0 HA PHE B 11 5.481 14.139 2.488 1.00 11.11 H new ATOM 0 HB2 PHE B 11 7.789 12.880 3.573 1.00 34.23 H new ATOM 0 HB3 PHE B 11 7.737 14.479 4.287 1.00 34.23 H new ATOM 0 HD1 PHE B 11 6.919 14.254 6.450 1.00 12.41 H new ATOM 0 HD2 PHE B 11 4.982 12.144 3.297 1.00 35.22 H new ATOM 0 HE1 PHE B 11 5.191 13.497 8.022 1.00 72.21 H new ATOM 0 HE2 PHE B 11 3.251 11.385 4.869 1.00 61.44 H new ATOM 0 HZ PHE B 11 3.353 12.059 7.235 1.00 50.12 H new ATOM 452 N ARG B 12 7.529 16.172 1.333 1.00 1.31 N ATOM 453 CA ARG B 12 7.876 17.574 1.126 1.00 12.33 C ATOM 454 C ARG B 12 6.664 18.473 1.352 1.00 13.44 C ATOM 455 O ARG B 12 6.595 19.201 2.342 1.00 72.44 O ATOM 456 CB ARG B 12 8.422 17.781 -0.288 1.00 53.25 C ATOM 457 CG ARG B 12 9.867 17.338 -0.454 1.00 31.52 C ATOM 458 CD ARG B 12 10.325 17.464 -1.899 1.00 15.12 C ATOM 459 NE ARG B 12 11.746 17.785 -1.996 1.00 35.11 N ATOM 460 CZ ARG B 12 12.256 18.969 -1.674 1.00 0.10 C ATOM 461 NH1 ARG B 12 11.465 19.938 -1.237 1.00 63.31 N ATOM 462 NH2 ARG B 12 13.560 19.184 -1.790 1.00 51.11 N ATOM 0 H ARG B 12 7.845 15.545 0.593 1.00 1.31 H new ATOM 0 HA ARG B 12 8.646 17.844 1.849 1.00 12.33 H new ATOM 0 HB2 ARG B 12 7.799 17.231 -0.993 1.00 53.25 H new ATOM 0 HB3 ARG B 12 8.342 18.836 -0.548 1.00 53.25 H new ATOM 0 HG2 ARG B 12 10.510 17.942 0.187 1.00 31.52 H new ATOM 0 HG3 ARG B 12 9.972 16.304 -0.127 1.00 31.52 H new ATOM 0 HD2 ARG B 12 10.128 16.530 -2.425 1.00 15.12 H new ATOM 0 HD3 ARG B 12 9.743 18.239 -2.397 1.00 15.12 H new ATOM 0 HE ARG B 12 12.382 17.061 -2.329 1.00 35.11 H new ATOM 0 HH11 ARG B 12 10.462 19.776 -1.147 1.00 63.31 H new ATOM 0 HH12 ARG B 12 11.859 20.846 -0.990 1.00 63.31 H new ATOM 0 HH21 ARG B 12 14.172 18.440 -2.127 1.00 51.11 H new ATOM 0 HH22 ARG B 12 13.951 20.093 -1.543 1.00 51.11 H new ATOM 476 N LYS B 13 5.710 18.416 0.429 1.00 11.54 N ATOM 477 CA LYS B 13 4.501 19.223 0.526 1.00 32.10 C ATOM 478 C LYS B 13 3.257 18.341 0.539 1.00 13.04 C ATOM 479 O LYS B 13 2.136 18.832 0.676 1.00 24.23 O ATOM 480 CB LYS B 13 4.426 20.211 -0.641 1.00 12.11 C ATOM 481 CG LYS B 13 5.031 21.568 -0.327 1.00 23.41 C ATOM 482 CD LYS B 13 5.311 22.359 -1.594 1.00 13.50 C ATOM 483 CE LYS B 13 6.670 22.008 -2.181 1.00 25.31 C ATOM 484 NZ LYS B 13 6.979 22.820 -3.391 1.00 72.55 N ATOM 0 H LYS B 13 5.752 17.818 -0.396 1.00 11.54 H new ATOM 0 HA LYS B 13 4.541 19.779 1.463 1.00 32.10 H new ATOM 0 HB2 LYS B 13 4.940 19.784 -1.502 1.00 12.11 H new ATOM 0 HB3 LYS B 13 3.383 20.345 -0.927 1.00 12.11 H new ATOM 0 HG2 LYS B 13 4.351 22.131 0.312 1.00 23.41 H new ATOM 0 HG3 LYS B 13 5.957 21.434 0.232 1.00 23.41 H new ATOM 0 HD2 LYS B 13 4.533 22.157 -2.330 1.00 13.50 H new ATOM 0 HD3 LYS B 13 5.273 23.426 -1.374 1.00 13.50 H new ATOM 0 HE2 LYS B 13 7.443 22.169 -1.429 1.00 25.31 H new ATOM 0 HE3 LYS B 13 6.691 20.949 -2.439 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 7.913 22.551 -3.761 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 6.256 22.648 -4.119 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 6.984 23.829 -3.140 1.00 72.55 H new ATOM 498 N LEU B 14 3.462 17.035 0.397 1.00 52.22 N ATOM 499 CA LEU B 14 2.356 16.084 0.394 1.00 14.12 C ATOM 500 C LEU B 14 2.507 15.070 1.525 1.00 60.32 C ATOM 501 O LEU B 14 3.444 14.273 1.538 1.00 12.42 O ATOM 502 CB LEU B 14 2.286 15.357 -0.950 1.00 51.34 C ATOM 503 CG LEU B 14 2.027 16.235 -2.174 1.00 62.44 C ATOM 504 CD1 LEU B 14 2.928 15.824 -3.328 1.00 62.31 C ATOM 505 CD2 LEU B 14 0.563 16.158 -2.585 1.00 63.30 C ATOM 0 H LEU B 14 4.383 16.612 0.283 1.00 52.22 H new ATOM 0 HA LEU B 14 1.431 16.640 0.549 1.00 14.12 H new ATOM 0 HB2 LEU B 14 3.225 14.824 -1.102 1.00 51.34 H new ATOM 0 HB3 LEU B 14 1.499 14.605 -0.893 1.00 51.34 H new ATOM 0 HG LEU B 14 2.257 17.267 -1.911 1.00 62.44 H new ATOM 0 HD11 LEU B 14 2.729 16.461 -4.190 1.00 62.31 H new ATOM 0 HD12 LEU B 14 3.971 15.931 -3.031 1.00 62.31 H new ATOM 0 HD13 LEU B 14 2.731 14.785 -3.591 1.00 62.31 H new ATOM 0 HD21 LEU B 14 0.396 16.789 -3.458 1.00 63.30 H new ATOM 0 HD22 LEU B 14 0.307 15.127 -2.829 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -0.064 16.503 -1.763 1.00 63.30 H new ATOM 517 N THR B 15 1.576 15.107 2.472 1.00 35.20 N ATOM 518 CA THR B 15 1.604 14.192 3.607 1.00 71.31 C ATOM 519 C THR B 15 0.909 12.877 3.271 1.00 61.23 C ATOM 520 O THR B 15 -0.320 12.806 3.226 1.00 50.15 O ATOM 521 CB THR B 15 0.930 14.813 4.846 1.00 0.12 C ATOM 522 OG1 THR B 15 -0.091 15.731 4.441 1.00 43.52 O ATOM 523 CG2 THR B 15 1.952 15.531 5.714 1.00 64.34 C ATOM 0 H THR B 15 0.793 15.761 2.476 1.00 35.20 H new ATOM 0 HA THR B 15 2.653 13.999 3.831 1.00 71.31 H new ATOM 0 HB THR B 15 0.482 14.009 5.430 1.00 0.12 H new ATOM 0 HG1 THR B 15 -0.712 15.281 3.831 1.00 43.52 H new ATOM 0 HG21 THR B 15 1.453 15.961 6.583 1.00 64.34 H new ATOM 0 HG22 THR B 15 2.710 14.822 6.045 1.00 64.34 H new ATOM 0 HG23 THR B 15 2.426 16.325 5.137 1.00 64.34 H new ATOM 531 N HIS B 16 1.702 11.837 3.034 1.00 53.20 N ATOM 532 CA HIS B 16 1.163 10.523 2.703 1.00 70.54 C ATOM 533 C HIS B 16 1.283 9.572 3.890 1.00 64.30 C ATOM 534 O HIS B 16 2.374 9.352 4.413 1.00 55.32 O ATOM 535 CB HIS B 16 1.891 9.941 1.492 1.00 12.51 C ATOM 536 CG HIS B 16 1.565 10.635 0.206 1.00 41.10 C ATOM 537 ND1 HIS B 16 0.976 9.997 -0.866 1.00 2.14 N ATOM 538 CD2 HIS B 16 1.747 11.920 -0.177 1.00 23.11 C ATOM 539 CE1 HIS B 16 0.812 10.859 -1.852 1.00 64.34 C ATOM 540 NE2 HIS B 16 1.270 12.034 -1.461 1.00 54.30 N ATOM 0 H HIS B 16 2.721 11.879 3.065 1.00 53.20 H new ATOM 0 HA HIS B 16 0.107 10.641 2.460 1.00 70.54 H new ATOM 0 HB2 HIS B 16 2.966 9.997 1.663 1.00 12.51 H new ATOM 0 HB3 HIS B 16 1.638 8.885 1.399 1.00 12.51 H new ATOM 0 HD1 HIS B 16 0.709 9.013 -0.892 1.00 2.14 H new ATOM 0 HD2 HIS B 16 2.185 12.709 0.416 1.00 23.11 H new ATOM 0 HE1 HIS B 16 0.377 10.640 -2.816 1.00 64.34 H new ATOM 548 N ARG B 17 0.153 9.011 4.308 1.00 33.12 N ATOM 549 CA ARG B 17 0.131 8.085 5.434 1.00 72.52 C ATOM 550 C ARG B 17 0.915 6.817 5.110 1.00 11.05 C ATOM 551 O ARG B 17 1.205 6.010 5.994 1.00 74.14 O ATOM 552 CB ARG B 17 -1.311 7.728 5.800 1.00 13.15 C ATOM 553 CG ARG B 17 -2.128 7.214 4.626 1.00 65.24 C ATOM 554 CD ARG B 17 -3.187 8.220 4.201 1.00 13.41 C ATOM 555 NE ARG B 17 -3.934 7.768 3.032 1.00 22.45 N ATOM 556 CZ ARG B 17 -3.433 7.744 1.802 1.00 70.41 C ATOM 557 NH1 ARG B 17 -2.189 8.145 1.583 1.00 51.12 N ATOM 558 NH2 ARG B 17 -4.176 7.318 0.789 1.00 73.41 N ATOM 0 H ARG B 17 -0.759 9.181 3.884 1.00 33.12 H new ATOM 0 HA ARG B 17 0.603 8.575 6.285 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -1.301 6.971 6.584 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -1.801 8.609 6.214 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -1.467 7.003 3.786 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -2.607 6.273 4.898 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -3.877 8.391 5.028 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -2.711 9.175 3.980 1.00 13.41 H new ATOM 0 HE ARG B 17 -4.895 7.453 3.167 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -1.615 8.473 2.360 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -1.806 8.126 0.638 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -5.134 7.008 0.954 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -3.790 7.300 -0.155 1.00 73.41 H new ATOM 572 N LEU B 18 1.254 6.646 3.838 1.00 24.12 N ATOM 573 CA LEU B 18 2.004 5.475 3.395 1.00 72.32 C ATOM 574 C LEU B 18 3.220 5.240 4.285 1.00 34.22 C ATOM 575 O LEU B 18 3.723 4.120 4.383 1.00 41.44 O ATOM 576 CB LEU B 18 2.448 5.648 1.942 1.00 60.54 C ATOM 577 CG LEU B 18 3.847 6.230 1.732 1.00 31.05 C ATOM 578 CD1 LEU B 18 4.225 6.192 0.260 1.00 23.11 C ATOM 579 CD2 LEU B 18 3.919 7.652 2.268 1.00 3.40 C ATOM 0 H LEU B 18 1.022 7.304 3.094 1.00 24.12 H new ATOM 0 HA LEU B 18 1.349 4.606 3.467 1.00 72.32 H new ATOM 0 HB2 LEU B 18 2.403 4.676 1.451 1.00 60.54 H new ATOM 0 HB3 LEU B 18 1.729 6.293 1.438 1.00 60.54 H new ATOM 0 HG LEU B 18 4.561 5.619 2.284 1.00 31.05 H new ATOM 0 HD11 LEU B 18 5.223 6.610 0.130 1.00 23.11 H new ATOM 0 HD12 LEU B 18 4.215 5.160 -0.092 1.00 23.11 H new ATOM 0 HD13 LEU B 18 3.508 6.778 -0.315 1.00 23.11 H new ATOM 0 HD21 LEU B 18 4.921 8.050 2.110 1.00 3.40 H new ATOM 0 HD22 LEU B 18 3.194 8.275 1.744 1.00 3.40 H new ATOM 0 HD23 LEU B 18 3.693 7.651 3.334 1.00 3.40 H new ATOM 591 N PHE B 19 3.685 6.302 4.936 1.00 11.44 N ATOM 592 CA PHE B 19 4.841 6.209 5.820 1.00 74.13 C ATOM 593 C PHE B 19 4.676 5.064 6.815 1.00 51.34 C ATOM 594 O PHE B 19 5.466 4.121 6.828 1.00 10.43 O ATOM 595 CB PHE B 19 5.041 7.527 6.572 1.00 65.41 C ATOM 596 CG PHE B 19 6.090 7.453 7.644 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.178 6.606 7.509 1.00 15.02 C ATOM 598 CD2 PHE B 19 5.987 8.229 8.787 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.145 6.535 8.495 1.00 51.10 C ATOM 600 CE2 PHE B 19 6.951 8.163 9.775 1.00 43.03 C ATOM 601 CZ PHE B 19 8.030 7.314 9.629 1.00 42.35 C ATOM 0 H PHE B 19 3.279 7.235 4.868 1.00 11.44 H new ATOM 0 HA PHE B 19 5.720 6.010 5.207 1.00 74.13 H new ATOM 0 HB2 PHE B 19 5.316 8.305 5.859 1.00 65.41 H new ATOM 0 HB3 PHE B 19 4.094 7.827 7.021 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.272 5.994 6.624 1.00 15.02 H new ATOM 0 HD2 PHE B 19 5.144 8.893 8.907 1.00 62.24 H new ATOM 0 HE1 PHE B 19 8.989 5.871 8.378 1.00 51.10 H new ATOM 0 HE2 PHE B 19 6.860 8.775 10.660 1.00 43.03 H new ATOM 0 HZ PHE B 19 8.783 7.259 10.401 1.00 42.35 H new ATOM 611 N ARG B 20 3.643 5.155 7.646 1.00 54.34 N ATOM 612 CA ARG B 20 3.375 4.128 8.646 1.00 72.41 C ATOM 613 C ARG B 20 2.203 3.248 8.220 1.00 44.41 C ATOM 614 O ARG B 20 1.969 2.188 8.798 1.00 12.14 O ATOM 615 CB ARG B 20 3.076 4.771 10.001 1.00 55.44 C ATOM 616 CG ARG B 20 4.307 5.343 10.688 1.00 51.22 C ATOM 617 CD ARG B 20 3.948 6.517 11.586 1.00 41.24 C ATOM 618 NE ARG B 20 5.091 6.970 12.375 1.00 63.53 N ATOM 619 CZ ARG B 20 5.013 7.920 13.301 1.00 71.21 C ATOM 620 NH1 ARG B 20 3.854 8.512 13.553 1.00 73.22 N ATOM 621 NH2 ARG B 20 6.097 8.279 13.978 1.00 23.14 N ATOM 0 H ARG B 20 2.978 5.929 7.647 1.00 54.34 H new ATOM 0 HA ARG B 20 4.264 3.503 8.736 1.00 72.41 H new ATOM 0 HB2 ARG B 20 2.344 5.567 9.863 1.00 55.44 H new ATOM 0 HB3 ARG B 20 2.618 4.028 10.654 1.00 55.44 H new ATOM 0 HG2 ARG B 20 4.789 4.565 11.280 1.00 51.22 H new ATOM 0 HG3 ARG B 20 5.028 5.665 9.937 1.00 51.22 H new ATOM 0 HD2 ARG B 20 3.579 7.341 10.976 1.00 41.24 H new ATOM 0 HD3 ARG B 20 3.137 6.228 12.255 1.00 41.24 H new ATOM 0 HE ARG B 20 5.997 6.534 12.206 1.00 63.53 H new ATOM 0 HH11 ARG B 20 3.019 8.239 13.036 1.00 73.22 H new ATOM 0 HH12 ARG B 20 3.798 9.241 14.264 1.00 73.22 H new ATOM 0 HH21 ARG B 20 6.991 7.826 13.788 1.00 23.14 H new ATOM 0 HH22 ARG B 20 6.036 9.008 14.689 1.00 23.14 H new ATOM 635 N ARG B 21 1.471 3.697 7.206 1.00 12.23 N ATOM 636 CA ARG B 21 0.323 2.952 6.704 1.00 40.31 C ATOM 637 C ARG B 21 0.757 1.916 5.671 1.00 42.14 C ATOM 638 O ARG B 21 0.057 0.933 5.432 1.00 3.44 O ATOM 639 CB ARG B 21 -0.701 3.906 6.086 1.00 74.10 C ATOM 640 CG ARG B 21 -1.949 3.208 5.570 1.00 23.32 C ATOM 641 CD ARG B 21 -1.783 2.769 4.124 1.00 63.22 C ATOM 642 NE ARG B 21 -2.265 1.407 3.906 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.547 1.066 3.945 1.00 73.42 C ATOM 644 NH1 ARG B 21 -4.473 1.983 4.190 1.00 54.24 N ATOM 645 NH2 ARG B 21 -3.907 -0.193 3.737 1.00 0.24 N ATOM 0 H ARG B 21 1.652 4.573 6.716 1.00 12.23 H new ATOM 0 HA ARG B 21 -0.136 2.432 7.545 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.991 4.647 6.831 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -0.232 4.447 5.264 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -2.166 2.340 6.193 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -2.803 3.880 5.652 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -2.326 3.454 3.473 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -0.731 2.830 3.845 1.00 63.22 H new ATOM 0 HE ARG B 21 -1.578 0.678 3.713 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -4.201 2.953 4.349 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -5.458 1.718 4.219 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -3.198 -0.901 3.547 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -4.893 -0.453 3.767 1.00 0.24 H new ATOM 659 N ASN B 22 1.916 2.145 5.061 1.00 22.41 N ATOM 660 CA ASN B 22 2.443 1.233 4.053 1.00 23.41 C ATOM 661 C ASN B 22 3.832 0.738 4.440 1.00 13.42 C ATOM 662 O ASN B 22 4.140 -0.448 4.308 1.00 71.43 O ATOM 663 CB ASN B 22 2.497 1.924 2.689 1.00 22.13 C ATOM 664 CG ASN B 22 1.514 1.328 1.699 1.00 1.03 C ATOM 665 OD1 ASN B 22 1.672 0.190 1.258 1.00 44.21 O ATOM 666 ND2 ASN B 22 0.491 2.097 1.346 1.00 72.24 N ATOM 0 H ASN B 22 2.508 2.955 5.248 1.00 22.41 H new ATOM 0 HA ASN B 22 1.775 0.374 3.992 1.00 23.41 H new ATOM 0 HB2 ASN B 22 2.284 2.986 2.814 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.507 1.847 2.285 1.00 22.13 H new ATOM 0 HD21 ASN B 22 -0.203 1.750 0.684 1.00 72.24 H new ATOM 0 HD22 ASN B 22 0.399 3.035 1.737 1.00 72.24 H new ATOM 673 N PHE B 23 4.668 1.652 4.919 1.00 73.12 N ATOM 674 CA PHE B 23 6.026 1.309 5.326 1.00 73.21 C ATOM 675 C PHE B 23 6.132 1.223 6.846 1.00 1.43 C ATOM 676 O PHE B 23 7.230 1.182 7.401 1.00 25.35 O ATOM 677 CB PHE B 23 7.018 2.345 4.793 1.00 71.53 C ATOM 678 CG PHE B 23 7.055 2.423 3.294 1.00 4.15 C ATOM 679 CD1 PHE B 23 7.687 1.438 2.550 1.00 32.42 C ATOM 680 CD2 PHE B 23 6.458 3.480 2.626 1.00 11.01 C ATOM 681 CE1 PHE B 23 7.722 1.506 1.171 1.00 45.14 C ATOM 682 CE2 PHE B 23 6.490 3.553 1.246 1.00 72.35 C ATOM 683 CZ PHE B 23 7.124 2.566 0.517 1.00 14.53 C ATOM 0 H PHE B 23 4.429 2.637 5.035 1.00 73.12 H new ATOM 0 HA PHE B 23 6.269 0.333 4.906 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.758 3.325 5.194 1.00 71.53 H new ATOM 0 HB3 PHE B 23 8.015 2.104 5.161 1.00 71.53 H new ATOM 0 HD1 PHE B 23 8.158 0.607 3.055 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.962 4.256 3.190 1.00 11.01 H new ATOM 0 HE1 PHE B 23 8.217 0.731 0.604 1.00 45.14 H new ATOM 0 HE2 PHE B 23 6.019 4.382 0.738 1.00 72.35 H new ATOM 0 HZ PHE B 23 7.152 2.623 -0.561 1.00 14.53 H new ATOM 693 N GLY B 24 4.983 1.194 7.513 1.00 71.12 N ATOM 694 CA GLY B 24 4.968 1.113 8.963 1.00 2.42 C ATOM 695 C GLY B 24 5.044 -0.315 9.464 1.00 0.52 C ATOM 696 O GLY B 24 5.346 -0.555 10.633 1.00 62.30 O ATOM 0 H GLY B 24 4.062 1.225 7.076 1.00 71.12 H new ATOM 0 HA2 GLY B 24 5.807 1.681 9.364 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.058 1.579 9.341 1.00 2.42 H new ATOM 700 N TYR B 25 4.767 -1.267 8.579 1.00 62.22 N ATOM 701 CA TYR B 25 4.802 -2.679 8.938 1.00 34.34 C ATOM 702 C TYR B 25 6.190 -3.085 9.421 1.00 53.13 C ATOM 703 O TYR B 25 6.333 -3.953 10.284 1.00 62.24 O ATOM 704 CB TYR B 25 4.392 -3.541 7.744 1.00 4.13 C ATOM 705 CG TYR B 25 5.458 -3.643 6.677 1.00 41.54 C ATOM 706 CD1 TYR B 25 5.733 -2.571 5.837 1.00 52.05 C ATOM 707 CD2 TYR B 25 6.191 -4.811 6.507 1.00 33.10 C ATOM 708 CE1 TYR B 25 6.706 -2.659 4.861 1.00 64.11 C ATOM 709 CE2 TYR B 25 7.166 -4.908 5.534 1.00 51.24 C ATOM 710 CZ TYR B 25 7.420 -3.829 4.713 1.00 50.13 C ATOM 711 OH TYR B 25 8.390 -3.922 3.742 1.00 10.30 O ATOM 0 H TYR B 25 4.516 -1.085 7.607 1.00 62.22 H new ATOM 0 HA TYR B 25 4.094 -2.838 9.752 1.00 34.34 H new ATOM 0 HB2 TYR B 25 4.146 -4.543 8.097 1.00 4.13 H new ATOM 0 HB3 TYR B 25 3.486 -3.127 7.302 1.00 4.13 H new ATOM 0 HD1 TYR B 25 5.176 -1.653 5.949 1.00 52.05 H new ATOM 0 HD2 TYR B 25 5.995 -5.658 7.147 1.00 33.10 H new ATOM 0 HE1 TYR B 25 6.907 -1.816 4.217 1.00 64.11 H new ATOM 0 HE2 TYR B 25 7.727 -5.824 5.416 1.00 51.24 H new ATOM 0 HH TYR B 25 8.799 -4.812 3.772 1.00 10.30 H new ATOM 721 N THR B 26 7.214 -2.450 8.858 1.00 75.22 N ATOM 722 CA THR B 26 8.593 -2.744 9.229 1.00 54.11 C ATOM 723 C THR B 26 9.065 -1.831 10.355 1.00 53.22 C ATOM 724 O THR B 26 9.553 -2.300 11.385 1.00 2.30 O ATOM 725 CB THR B 26 9.542 -2.590 8.027 1.00 53.50 C ATOM 726 OG1 THR B 26 9.676 -3.843 7.345 1.00 21.50 O ATOM 727 CG2 THR B 26 10.912 -2.105 8.477 1.00 12.53 C ATOM 0 H THR B 26 7.114 -1.729 8.144 1.00 75.22 H new ATOM 0 HA THR B 26 8.616 -3.779 9.570 1.00 54.11 H new ATOM 0 HB THR B 26 9.116 -1.850 7.349 1.00 53.50 H new ATOM 0 HG1 THR B 26 8.894 -3.989 6.772 1.00 21.50 H new ATOM 0 HG21 THR B 26 11.565 -2.004 7.610 1.00 12.53 H new ATOM 0 HG22 THR B 26 10.812 -1.138 8.971 1.00 12.53 H new ATOM 0 HG23 THR B 26 11.342 -2.825 9.173 1.00 12.53 H new ATOM 735 N LEU B 27 8.917 -0.526 10.155 1.00 40.11 N ATOM 736 CA LEU B 27 9.329 0.453 11.154 1.00 31.24 C ATOM 737 C LEU B 27 8.439 0.376 12.391 1.00 71.11 C ATOM 738 O LEU B 27 8.648 1.100 13.365 1.00 12.34 O ATOM 739 CB LEU B 27 9.280 1.864 10.565 1.00 53.42 C ATOM 740 CG LEU B 27 10.591 2.652 10.602 1.00 71.11 C ATOM 741 CD1 LEU B 27 10.398 4.036 10.002 1.00 23.20 C ATOM 742 CD2 LEU B 27 11.111 2.755 12.028 1.00 15.32 C ATOM 0 H LEU B 27 8.515 -0.122 9.310 1.00 40.11 H new ATOM 0 HA LEU B 27 10.353 0.224 11.450 1.00 31.24 H new ATOM 0 HB2 LEU B 27 8.951 1.792 9.528 1.00 53.42 H new ATOM 0 HB3 LEU B 27 8.521 2.434 11.101 1.00 53.42 H new ATOM 0 HG LEU B 27 11.331 2.119 10.005 1.00 71.11 H new ATOM 0 HD11 LEU B 27 11.341 4.582 10.037 1.00 23.20 H new ATOM 0 HD12 LEU B 27 10.071 3.941 8.966 1.00 23.20 H new ATOM 0 HD13 LEU B 27 9.643 4.578 10.572 1.00 23.20 H new ATOM 0 HD21 LEU B 27 12.044 3.319 12.035 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.374 3.265 12.648 1.00 15.32 H new ATOM 0 HD23 LEU B 27 11.288 1.755 12.424 1.00 15.32 H new ATOM 754 N ARG B 28 7.448 -0.508 12.346 1.00 42.12 N ATOM 755 CA ARG B 28 6.527 -0.680 13.464 1.00 5.14 C ATOM 756 C ARG B 28 7.289 -0.897 14.767 1.00 54.30 C ATOM 757 O ARG B 28 6.722 -1.349 15.761 1.00 33.45 O ATOM 758 CB ARG B 28 5.593 -1.865 13.203 1.00 53.45 C ATOM 759 CG ARG B 28 4.120 -1.520 13.346 1.00 15.04 C ATOM 760 CD ARG B 28 3.234 -2.614 12.770 1.00 65.53 C ATOM 761 NE ARG B 28 1.866 -2.150 12.550 1.00 32.02 N ATOM 762 CZ ARG B 28 0.885 -2.936 12.120 1.00 33.20 C ATOM 763 NH1 ARG B 28 1.119 -4.216 11.866 1.00 23.43 N ATOM 764 NH2 ARG B 28 -0.334 -2.440 11.944 1.00 12.44 N ATOM 0 H ARG B 28 7.262 -1.116 11.548 1.00 42.12 H new ATOM 0 HA ARG B 28 5.933 0.229 13.558 1.00 5.14 H new ATOM 0 HB2 ARG B 28 5.773 -2.244 12.197 1.00 53.45 H new ATOM 0 HB3 ARG B 28 5.838 -2.670 13.896 1.00 53.45 H new ATOM 0 HG2 ARG B 28 3.880 -1.373 14.399 1.00 15.04 H new ATOM 0 HG3 ARG B 28 3.915 -0.578 12.837 1.00 15.04 H new ATOM 0 HD2 ARG B 28 3.655 -2.963 11.827 1.00 65.53 H new ATOM 0 HD3 ARG B 28 3.223 -3.467 13.449 1.00 65.53 H new ATOM 0 HE ARG B 28 1.653 -1.170 12.737 1.00 32.02 H new ATOM 0 HH11 ARG B 28 2.054 -4.600 12.001 1.00 23.43 H new ATOM 0 HH12 ARG B 28 0.364 -4.817 11.536 1.00 23.43 H new ATOM 0 HH21 ARG B 28 -0.517 -1.456 12.139 1.00 12.44 H new ATOM 0 HH22 ARG B 28 -1.087 -3.043 11.614 1.00 12.44 H new