USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 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 7 GLN : amide:sc= -0.0408 K(o=-0.041,f=-1.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 88:sc= -0.362! USER MOD Single : A 27 ASN : amide:sc= -3.23! C(o=-3.2!,f=-3.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -4.51! C(o=-4.5!,f=-6.2!) USER MOD Single : A 34 GLN : amide:sc= -0.136 K(o=-0.14,f=-2!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.304 -5.176 -3.668 1.00 0.58 N ATOM 12 CA LEU A 6 2.975 -5.028 -4.254 1.00 0.44 C ATOM 13 C LEU A 6 1.949 -5.996 -3.656 1.00 0.32 C ATOM 14 O LEU A 6 0.811 -5.612 -3.400 1.00 0.36 O ATOM 15 CB LEU A 6 3.050 -5.219 -5.770 1.00 0.48 C ATOM 16 CG LEU A 6 2.549 -4.035 -6.598 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.029 -3.962 -6.563 1.00 1.17 C ATOM 18 CD2 LEU A 6 3.157 -2.734 -6.092 1.00 0.93 C ATOM 0 HA LEU A 6 2.635 -4.019 -4.020 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.085 -5.422 -6.044 1.00 0.48 H new ATOM 0 HB3 LEU A 6 2.470 -6.102 -6.039 1.00 0.48 H new ATOM 0 HG LEU A 6 2.862 -4.183 -7.632 1.00 0.58 H new ATOM 0 HD11 LEU A 6 0.692 -3.113 -7.158 1.00 1.17 H new ATOM 0 HD12 LEU A 6 0.611 -4.881 -6.973 1.00 1.17 H new ATOM 0 HD13 LEU A 6 0.694 -3.839 -5.533 1.00 1.17 H new ATOM 0 HD21 LEU A 6 2.789 -1.902 -6.693 1.00 0.93 H new ATOM 0 HD22 LEU A 6 2.875 -2.581 -5.050 1.00 0.93 H new ATOM 0 HD23 LEU A 6 4.243 -2.785 -6.170 1.00 0.93 H new ATOM 30 N GLN A 7 2.337 -7.256 -3.475 1.00 0.32 N ATOM 31 CA GLN A 7 1.420 -8.270 -2.948 1.00 0.35 C ATOM 32 C GLN A 7 1.100 -8.078 -1.468 1.00 0.28 C ATOM 33 O GLN A 7 -0.016 -8.363 -1.031 1.00 0.29 O ATOM 34 CB GLN A 7 1.998 -9.667 -3.163 1.00 0.53 C ATOM 35 CG GLN A 7 2.570 -9.874 -4.550 1.00 1.27 C ATOM 36 CD GLN A 7 2.776 -11.339 -4.882 1.00 1.82 C ATOM 37 OE1 GLN A 7 2.127 -12.215 -4.311 1.00 2.21 O ATOM 38 NE2 GLN A 7 3.686 -11.612 -5.809 1.00 2.62 N ATOM 0 H GLN A 7 3.274 -7.601 -3.683 1.00 0.32 H new ATOM 0 HA GLN A 7 0.487 -8.156 -3.499 1.00 0.35 H new ATOM 0 HB2 GLN A 7 2.780 -9.846 -2.425 1.00 0.53 H new ATOM 0 HB3 GLN A 7 1.217 -10.407 -2.986 1.00 0.53 H new ATOM 0 HG2 GLN A 7 1.900 -9.429 -5.286 1.00 1.27 H new ATOM 0 HG3 GLN A 7 3.523 -9.350 -4.628 1.00 1.27 H new ATOM 0 HE21 GLN A 7 4.201 -10.854 -6.257 1.00 2.62 H new ATOM 0 HE22 GLN A 7 3.870 -12.580 -6.073 1.00 2.62 H new ATOM 47 N ASP A 8 2.074 -7.626 -0.690 1.00 0.32 N ATOM 48 CA ASP A 8 1.864 -7.443 0.742 1.00 0.36 C ATOM 49 C ASP A 8 0.677 -6.521 1.021 1.00 0.28 C ATOM 50 O ASP A 8 -0.077 -6.741 1.969 1.00 0.31 O ATOM 51 CB ASP A 8 3.132 -6.912 1.414 1.00 0.50 C ATOM 52 CG ASP A 8 3.391 -5.454 1.110 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.520 -4.625 1.434 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.462 -5.142 0.548 1.00 1.00 O ATOM 0 H ASP A 8 3.008 -7.381 -1.020 1.00 0.32 H new ATOM 0 HA ASP A 8 1.632 -8.419 1.168 1.00 0.36 H new ATOM 0 HB2 ASP A 8 3.048 -7.044 2.493 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.986 -7.504 1.086 1.00 0.50 H new ATOM 59 N LEU A 9 0.508 -5.498 0.190 1.00 0.23 N ATOM 60 CA LEU A 9 -0.599 -4.560 0.351 1.00 0.20 C ATOM 61 C LEU A 9 -1.938 -5.269 0.165 1.00 0.14 C ATOM 62 O LEU A 9 -2.903 -5.001 0.880 1.00 0.18 O ATOM 63 CB LEU A 9 -0.466 -3.404 -0.644 1.00 0.27 C ATOM 64 CG LEU A 9 -0.909 -3.712 -2.079 1.00 0.25 C ATOM 65 CD1 LEU A 9 -2.370 -3.355 -2.283 1.00 0.30 C ATOM 66 CD2 LEU A 9 -0.038 -2.969 -3.079 1.00 0.34 C ATOM 0 H LEU A 9 1.121 -5.297 -0.600 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.562 -4.156 1.363 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -1.051 -2.561 -0.275 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.576 -3.084 -0.665 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.792 -4.783 -2.245 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.660 -3.583 -3.309 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.986 -3.934 -1.595 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.515 -2.292 -2.092 1.00 0.30 H new ATOM 0 HD21 LEU A 9 -0.368 -3.201 -4.092 1.00 0.34 H new ATOM 0 HD22 LEU A 9 -0.121 -1.896 -2.907 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.000 -3.277 -2.957 1.00 0.34 H new ATOM 78 N LEU A 10 -1.993 -6.190 -0.790 1.00 0.14 N ATOM 79 CA LEU A 10 -3.216 -6.938 -1.049 1.00 0.20 C ATOM 80 C LEU A 10 -3.524 -7.863 0.118 1.00 0.22 C ATOM 81 O LEU A 10 -4.673 -7.983 0.545 1.00 0.26 O ATOM 82 CB LEU A 10 -3.083 -7.745 -2.342 1.00 0.28 C ATOM 83 CG LEU A 10 -3.070 -6.912 -3.624 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.412 -7.685 -4.758 1.00 1.12 C ATOM 85 CD2 LEU A 10 -4.484 -6.501 -4.005 1.00 1.06 C ATOM 0 H LEU A 10 -1.209 -6.435 -1.395 1.00 0.14 H new ATOM 0 HA LEU A 10 -4.038 -6.231 -1.163 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.163 -8.328 -2.296 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.908 -8.455 -2.396 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.487 -6.009 -3.443 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -2.412 -7.076 -5.662 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.385 -7.928 -4.485 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.967 -8.605 -4.941 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -4.457 -5.909 -4.920 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -5.091 -7.392 -4.168 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.919 -5.907 -3.201 1.00 1.06 H new ATOM 97 N ARG A 11 -2.489 -8.518 0.628 1.00 0.25 N ATOM 98 CA ARG A 11 -2.646 -9.436 1.746 1.00 0.33 C ATOM 99 C ARG A 11 -2.988 -8.692 3.043 1.00 0.32 C ATOM 100 O ARG A 11 -3.722 -9.204 3.881 1.00 0.40 O ATOM 101 CB ARG A 11 -1.369 -10.299 1.906 1.00 0.41 C ATOM 102 CG ARG A 11 -0.457 -9.928 3.080 1.00 1.44 C ATOM 103 CD ARG A 11 1.008 -10.121 2.739 1.00 1.98 C ATOM 104 NE ARG A 11 1.629 -11.160 3.556 1.00 2.82 N ATOM 105 CZ ARG A 11 1.495 -12.461 3.320 1.00 3.50 C ATOM 106 NH1 ARG A 11 0.763 -12.880 2.297 1.00 3.77 N ATOM 107 NH2 ARG A 11 2.092 -13.343 4.108 1.00 4.28 N ATOM 0 H ARG A 11 -1.533 -8.430 0.285 1.00 0.25 H new ATOM 0 HA ARG A 11 -3.485 -10.098 1.532 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.669 -11.341 2.018 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -0.790 -10.232 0.985 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -0.631 -8.889 3.361 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -0.712 -10.539 3.946 1.00 1.44 H new ATOM 0 HD2 ARG A 11 1.103 -10.383 1.685 1.00 1.98 H new ATOM 0 HD3 ARG A 11 1.540 -9.181 2.883 1.00 1.98 H new ATOM 0 HE ARG A 11 2.197 -10.871 4.352 1.00 2.82 H new ATOM 0 HH11 ARG A 11 0.301 -12.203 1.689 1.00 3.77 H new ATOM 0 HH12 ARG A 11 0.662 -13.879 2.118 1.00 3.77 H new ATOM 0 HH21 ARG A 11 2.655 -13.024 4.896 1.00 4.28 H new ATOM 0 HH22 ARG A 11 1.989 -14.341 3.926 1.00 4.28 H new ATOM 121 N THR A 12 -2.402 -7.510 3.224 1.00 0.26 N ATOM 122 CA THR A 12 -2.612 -6.727 4.443 1.00 0.29 C ATOM 123 C THR A 12 -3.897 -5.906 4.450 1.00 0.24 C ATOM 124 O THR A 12 -4.627 -5.889 5.440 1.00 0.28 O ATOM 125 CB THR A 12 -1.423 -5.786 4.706 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.532 -5.211 6.014 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.371 -4.680 3.662 1.00 0.30 C ATOM 0 H THR A 12 -1.779 -7.073 2.545 1.00 0.26 H new ATOM 0 HA THR A 12 -2.701 -7.469 5.236 1.00 0.29 H new ATOM 0 HB THR A 12 -0.504 -6.369 4.643 1.00 0.34 H new ATOM 0 HG1 THR A 12 -0.771 -4.615 6.174 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.523 -4.026 3.867 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.259 -5.120 2.671 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.293 -4.101 3.700 1.00 0.30 H new ATOM 135 N LEU A 13 -4.150 -5.198 3.365 1.00 0.17 N ATOM 136 CA LEU A 13 -5.325 -4.349 3.269 1.00 0.17 C ATOM 137 C LEU A 13 -6.599 -5.185 3.104 1.00 0.22 C ATOM 138 O LEU A 13 -7.613 -4.902 3.741 1.00 0.24 O ATOM 139 CB LEU A 13 -5.120 -3.359 2.122 1.00 0.18 C ATOM 140 CG LEU A 13 -3.960 -2.376 2.342 1.00 0.21 C ATOM 141 CD1 LEU A 13 -3.024 -2.354 1.150 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.468 -0.973 2.629 1.00 0.24 C ATOM 0 H LEU A 13 -3.557 -5.193 2.535 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.455 -3.786 4.193 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.940 -3.917 1.203 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -6.040 -2.792 1.977 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.405 -2.726 3.213 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -2.214 -1.649 1.336 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.610 -3.350 0.994 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -3.575 -2.047 0.261 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.621 -0.303 2.780 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -5.063 -0.622 1.786 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.085 -0.986 3.528 1.00 0.24 H new ATOM 154 N LYS A 14 -6.527 -6.228 2.263 1.00 0.27 N ATOM 155 CA LYS A 14 -7.660 -7.145 2.006 1.00 0.37 C ATOM 156 C LYS A 14 -9.002 -6.430 2.103 1.00 0.56 C ATOM 157 O LYS A 14 -9.981 -6.989 2.598 1.00 1.58 O ATOM 158 CB LYS A 14 -7.672 -8.283 3.021 1.00 0.44 C ATOM 159 CG LYS A 14 -6.299 -8.774 3.417 1.00 0.66 C ATOM 160 CD LYS A 14 -6.070 -8.595 4.909 1.00 1.50 C ATOM 161 CE LYS A 14 -5.752 -9.919 5.586 1.00 1.77 C ATOM 162 NZ LYS A 14 -6.505 -10.088 6.858 1.00 2.37 N ATOM 0 H LYS A 14 -5.684 -6.464 1.739 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.522 -7.529 0.995 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -8.199 -7.951 3.916 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.239 -9.117 2.608 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.194 -9.826 3.152 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -5.538 -8.228 2.860 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -5.250 -7.896 5.071 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -6.958 -8.156 5.364 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -5.993 -10.739 4.910 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -4.682 -9.976 5.787 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -6.260 -11.003 7.288 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -6.256 -9.320 7.513 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -7.526 -10.060 6.663 1.00 2.37 H new ATOM 176 N SER A 15 -9.030 -5.184 1.671 1.00 0.67 N ATOM 177 CA SER A 15 -10.241 -4.368 1.750 1.00 0.60 C ATOM 178 C SER A 15 -10.406 -3.881 3.184 1.00 0.50 C ATOM 179 O SER A 15 -11.310 -4.308 3.901 1.00 0.60 O ATOM 180 CB SER A 15 -11.476 -5.164 1.308 1.00 0.75 C ATOM 181 OG SER A 15 -11.117 -6.211 0.422 1.00 1.60 O ATOM 0 H SER A 15 -8.228 -4.707 1.259 1.00 0.67 H new ATOM 0 HA SER A 15 -10.145 -3.517 1.076 1.00 0.60 H new ATOM 0 HB2 SER A 15 -11.977 -5.579 2.182 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.187 -4.497 0.819 1.00 0.75 H new ATOM 0 HG SER A 15 -10.891 -7.013 0.938 1.00 1.60 H new ATOM 187 N PRO A 16 -9.494 -2.998 3.631 1.00 0.41 N ATOM 188 CA PRO A 16 -9.482 -2.465 4.986 1.00 0.50 C ATOM 189 C PRO A 16 -10.175 -1.111 5.101 1.00 0.68 C ATOM 190 O PRO A 16 -9.807 -0.287 5.938 1.00 1.49 O ATOM 191 CB PRO A 16 -7.982 -2.326 5.222 1.00 0.55 C ATOM 192 CG PRO A 16 -7.458 -1.868 3.908 1.00 0.35 C ATOM 193 CD PRO A 16 -8.358 -2.465 2.853 1.00 0.37 C ATOM 0 HA PRO A 16 -10.015 -3.091 5.702 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -7.766 -1.606 6.012 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.535 -3.273 5.523 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.460 -0.780 3.848 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.427 -2.193 3.767 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -8.682 -1.715 2.131 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -7.852 -3.251 2.292 1.00 0.37 H new ATOM 254 N VAL A 25 -6.359 -0.126 -1.036 1.00 0.26 N ATOM 255 CA VAL A 25 -4.985 -0.026 -0.554 1.00 0.18 C ATOM 256 C VAL A 25 -4.597 1.427 -0.328 1.00 0.15 C ATOM 257 O VAL A 25 -3.996 1.775 0.689 1.00 0.18 O ATOM 258 CB VAL A 25 -3.958 -0.698 -1.507 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.274 -0.386 -2.959 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.523 -0.291 -1.185 1.00 0.23 C ATOM 0 HA VAL A 25 -4.955 -0.567 0.392 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.043 -1.773 -1.350 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.539 -0.869 -3.603 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.270 -0.757 -3.202 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -4.240 0.692 -3.115 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.841 -0.785 -1.877 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.420 0.790 -1.284 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.281 -0.586 -0.164 1.00 0.23 H new ATOM 270 N LEU A 26 -4.922 2.261 -1.297 1.00 0.15 N ATOM 271 CA LEU A 26 -4.588 3.668 -1.230 1.00 0.15 C ATOM 272 C LEU A 26 -5.253 4.363 -0.050 1.00 0.15 C ATOM 273 O LEU A 26 -4.749 5.373 0.442 1.00 0.14 O ATOM 274 CB LEU A 26 -4.963 4.367 -2.539 1.00 0.21 C ATOM 275 CG LEU A 26 -4.148 3.935 -3.759 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.755 4.495 -5.035 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.700 4.380 -3.617 1.00 1.02 C ATOM 0 H LEU A 26 -5.420 1.985 -2.144 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.510 3.737 -1.081 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -6.018 4.183 -2.742 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.847 5.442 -2.405 1.00 0.21 H new ATOM 0 HG LEU A 26 -4.170 2.847 -3.818 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -4.160 4.176 -5.891 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.775 4.127 -5.145 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.765 5.584 -4.986 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.135 4.064 -4.494 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.660 5.466 -3.531 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.267 3.929 -2.724 1.00 1.02 H new ATOM 289 N ASN A 27 -6.389 3.842 0.401 1.00 0.17 N ATOM 290 CA ASN A 27 -7.091 4.462 1.515 1.00 0.19 C ATOM 291 C ASN A 27 -6.166 4.602 2.719 1.00 0.17 C ATOM 292 O ASN A 27 -6.030 5.690 3.276 1.00 0.18 O ATOM 293 CB ASN A 27 -8.330 3.645 1.893 1.00 0.24 C ATOM 294 CG ASN A 27 -7.984 2.240 2.347 1.00 1.17 C ATOM 295 OD1 ASN A 27 -7.549 1.407 1.551 1.00 2.09 O ATOM 296 ND2 ASN A 27 -8.178 1.971 3.631 1.00 1.79 N ATOM 0 H ASN A 27 -6.835 3.008 0.020 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.412 5.456 1.204 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.870 4.158 2.689 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -9.001 3.591 1.036 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -7.965 1.042 3.995 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -8.540 2.693 4.254 1.00 1.79 H new ATOM 303 N ILE A 28 -5.497 3.518 3.102 1.00 0.16 N ATOM 304 CA ILE A 28 -4.560 3.581 4.216 1.00 0.17 C ATOM 305 C ILE A 28 -3.302 4.326 3.805 1.00 0.14 C ATOM 306 O ILE A 28 -2.720 5.071 4.589 1.00 0.17 O ATOM 307 CB ILE A 28 -4.200 2.197 4.794 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.409 1.251 4.686 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.754 2.348 6.244 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.310 0.016 5.567 1.00 0.22 C ATOM 0 H ILE A 28 -5.584 2.600 2.665 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.066 4.125 5.014 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.379 1.766 4.222 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.312 1.801 4.950 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.519 0.936 3.648 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.500 1.369 6.650 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.880 2.998 6.290 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.563 2.785 6.830 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.200 -0.599 5.433 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.427 -0.559 5.289 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.232 0.319 6.611 1.00 0.22 H new ATOM 322 N LEU A 29 -2.892 4.127 2.559 1.00 0.12 N ATOM 323 CA LEU A 29 -1.707 4.789 2.036 1.00 0.11 C ATOM 324 C LEU A 29 -1.819 6.292 2.219 1.00 0.12 C ATOM 325 O LEU A 29 -0.828 6.963 2.499 1.00 0.14 O ATOM 326 CB LEU A 29 -1.513 4.470 0.556 1.00 0.14 C ATOM 327 CG LEU A 29 -1.203 3.003 0.190 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.175 2.951 -0.927 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.702 2.195 1.383 1.00 0.21 C ATOM 0 H LEU A 29 -3.362 3.513 1.894 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.844 4.420 2.591 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.416 4.768 0.024 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.701 5.092 0.179 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.139 2.553 -0.140 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.037 1.912 -1.178 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.566 3.464 -1.806 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.743 3.440 -0.600 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.499 1.171 1.070 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.213 2.644 1.768 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.461 2.192 2.165 1.00 0.21 H new ATOM 341 N LYS A 30 -3.034 6.821 2.065 1.00 0.14 N ATOM 342 CA LYS A 30 -3.256 8.253 2.223 1.00 0.19 C ATOM 343 C LYS A 30 -2.714 8.708 3.572 1.00 0.19 C ATOM 344 O LYS A 30 -2.220 9.826 3.714 1.00 0.23 O ATOM 345 CB LYS A 30 -4.750 8.591 2.095 1.00 0.23 C ATOM 346 CG LYS A 30 -5.566 8.310 3.348 1.00 0.25 C ATOM 347 CD LYS A 30 -5.736 9.561 4.196 1.00 0.38 C ATOM 348 CE LYS A 30 -7.169 9.717 4.681 1.00 0.94 C ATOM 349 NZ LYS A 30 -7.251 10.556 5.908 1.00 1.37 N ATOM 0 H LYS A 30 -3.869 6.283 1.833 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.726 8.782 1.431 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.851 9.646 1.839 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.170 8.020 1.267 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.546 7.925 3.066 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.076 7.535 3.936 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.064 9.515 5.053 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.451 10.437 3.614 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.772 10.167 3.892 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -7.593 8.734 4.885 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.244 10.638 6.207 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -6.696 10.114 6.669 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -6.870 11.503 5.707 1.00 1.37 H new ATOM 363 N SER A 31 -2.778 7.809 4.551 1.00 0.19 N ATOM 364 CA SER A 31 -2.258 8.097 5.877 1.00 0.23 C ATOM 365 C SER A 31 -0.751 8.295 5.777 1.00 0.19 C ATOM 366 O SER A 31 -0.233 9.349 6.147 1.00 0.25 O ATOM 367 CB SER A 31 -2.594 6.960 6.848 1.00 0.29 C ATOM 368 OG SER A 31 -3.993 6.862 7.057 1.00 1.26 O ATOM 0 H SER A 31 -3.184 6.879 4.448 1.00 0.19 H new ATOM 0 HA SER A 31 -2.720 9.005 6.263 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.216 6.017 6.453 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.092 7.131 7.800 1.00 0.29 H new ATOM 0 HG SER A 31 -4.180 6.128 7.679 1.00 1.26 H new ATOM 374 N ASN A 32 -0.068 7.269 5.230 1.00 0.18 N ATOM 375 CA ASN A 32 1.392 7.280 5.001 1.00 0.25 C ATOM 376 C ASN A 32 2.249 6.556 6.062 1.00 0.20 C ATOM 377 O ASN A 32 3.382 6.185 5.758 1.00 0.20 O ATOM 378 CB ASN A 32 1.933 8.707 4.826 1.00 0.39 C ATOM 379 CG ASN A 32 1.113 9.531 3.853 1.00 1.28 C ATOM 380 OD1 ASN A 32 0.297 9.000 3.102 1.00 2.23 O ATOM 381 ND2 ASN A 32 1.327 10.841 3.860 1.00 1.61 N ATOM 0 H ASN A 32 -0.517 6.403 4.932 1.00 0.18 H new ATOM 0 HA ASN A 32 1.494 6.707 4.079 1.00 0.25 H new ATOM 0 HB2 ASN A 32 1.948 9.206 5.795 1.00 0.39 H new ATOM 0 HB3 ASN A 32 2.964 8.659 4.476 1.00 0.39 H new ATOM 0 HD21 ASN A 32 0.805 11.446 3.226 1.00 1.61 H new ATOM 0 HD22 ASN A 32 2.013 11.242 4.499 1.00 1.61 H new ATOM 388 N PRO A 33 1.792 6.373 7.318 1.00 0.20 N ATOM 389 CA PRO A 33 2.626 5.738 8.346 1.00 0.21 C ATOM 390 C PRO A 33 2.766 4.214 8.276 1.00 0.17 C ATOM 391 O PRO A 33 3.879 3.695 8.341 1.00 0.21 O ATOM 392 CB PRO A 33 1.920 6.129 9.644 1.00 0.26 C ATOM 393 CG PRO A 33 0.489 6.253 9.262 1.00 0.27 C ATOM 394 CD PRO A 33 0.487 6.789 7.860 1.00 0.25 C ATOM 0 HA PRO A 33 3.657 6.074 8.233 1.00 0.21 H new ATOM 0 HB2 PRO A 33 2.061 5.373 10.417 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.308 7.067 10.041 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.015 5.288 9.313 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.040 6.924 9.938 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.337 6.378 7.277 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.377 7.873 7.847 1.00 0.25 H new ATOM 402 N GLN A 34 1.648 3.491 8.232 1.00 0.16 N ATOM 403 CA GLN A 34 1.727 2.021 8.263 1.00 0.19 C ATOM 404 C GLN A 34 2.090 1.360 6.934 1.00 0.18 C ATOM 405 O GLN A 34 3.148 0.742 6.809 1.00 0.22 O ATOM 406 CB GLN A 34 0.387 1.410 8.742 1.00 0.26 C ATOM 407 CG GLN A 34 -0.634 2.414 9.258 1.00 0.25 C ATOM 408 CD GLN A 34 -1.641 1.795 10.206 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.411 0.721 10.761 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.767 2.473 10.397 1.00 1.35 N ATOM 0 H GLN A 34 0.705 3.876 8.177 1.00 0.16 H new ATOM 0 HA GLN A 34 2.541 1.816 8.958 1.00 0.19 H new ATOM 0 HB2 GLN A 34 -0.058 0.856 7.915 1.00 0.26 H new ATOM 0 HB3 GLN A 34 0.596 0.690 9.533 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.114 3.225 9.767 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -1.162 2.855 8.413 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.916 3.360 9.916 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.483 2.107 11.025 1.00 1.35 H new ATOM 419 N LEU A 35 1.197 1.461 5.959 1.00 0.17 N ATOM 420 CA LEU A 35 1.417 0.838 4.662 1.00 0.20 C ATOM 421 C LEU A 35 2.375 1.591 3.770 1.00 0.17 C ATOM 422 O LEU A 35 3.340 1.027 3.253 1.00 0.20 O ATOM 423 CB LEU A 35 0.085 0.623 3.965 1.00 0.26 C ATOM 424 CG LEU A 35 -0.960 -0.162 4.772 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.818 -0.977 3.838 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.322 -1.083 5.812 1.00 0.91 C ATOM 0 H LEU A 35 0.315 1.967 6.042 1.00 0.17 H new ATOM 0 HA LEU A 35 1.898 -0.121 4.856 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.334 1.596 3.710 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.265 0.098 3.027 1.00 0.26 H new ATOM 0 HG LEU A 35 -1.569 0.566 5.307 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.558 -1.532 4.415 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.327 -0.313 3.139 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.191 -1.676 3.284 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.103 -1.615 6.355 1.00 0.91 H new ATOM 0 HD22 LEU A 35 0.326 -1.802 5.312 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.266 -0.489 6.512 1.00 0.91 H new ATOM 438 N MET A 36 2.082 2.864 3.560 1.00 0.14 N ATOM 439 CA MET A 36 2.901 3.679 2.693 1.00 0.16 C ATOM 440 C MET A 36 4.332 3.693 3.179 1.00 0.16 C ATOM 441 O MET A 36 5.267 3.753 2.397 1.00 0.21 O ATOM 442 CB MET A 36 2.350 5.095 2.598 1.00 0.20 C ATOM 443 CG MET A 36 2.304 5.619 1.177 1.00 0.48 C ATOM 444 SD MET A 36 1.631 7.283 1.061 1.00 1.10 S ATOM 445 CE MET A 36 2.417 7.820 -0.452 1.00 0.65 C ATOM 0 H MET A 36 1.287 3.348 3.977 1.00 0.14 H new ATOM 0 HA MET A 36 2.880 3.243 1.694 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.345 5.117 3.020 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.965 5.760 3.205 1.00 0.20 H new ATOM 0 HG2 MET A 36 3.311 5.611 0.760 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.701 4.946 0.567 1.00 0.48 H new ATOM 0 HE1 MET A 36 2.110 8.841 -0.679 1.00 0.65 H new ATOM 0 HE2 MET A 36 3.500 7.785 -0.332 1.00 0.65 H new ATOM 0 HE3 MET A 36 2.121 7.162 -1.269 1.00 0.65 H new ATOM 455 N ALA A 37 4.517 3.628 4.474 1.00 0.17 N ATOM 456 CA ALA A 37 5.862 3.620 4.997 1.00 0.23 C ATOM 457 C ALA A 37 6.571 2.309 4.657 1.00 0.23 C ATOM 458 O ALA A 37 7.690 2.315 4.145 1.00 0.26 O ATOM 459 CB ALA A 37 5.851 3.844 6.503 1.00 0.28 C ATOM 0 H ALA A 37 3.774 3.581 5.171 1.00 0.17 H new ATOM 0 HA ALA A 37 6.412 4.436 4.529 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.874 3.835 6.880 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.391 4.807 6.724 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.280 3.050 6.985 1.00 0.28 H new ATOM 465 N ALA A 38 5.935 1.185 4.994 1.00 0.24 N ATOM 466 CA ALA A 38 6.538 -0.130 4.774 1.00 0.28 C ATOM 467 C ALA A 38 6.532 -0.694 3.334 1.00 0.26 C ATOM 468 O ALA A 38 7.589 -1.071 2.835 1.00 0.28 O ATOM 469 CB ALA A 38 5.873 -1.136 5.701 1.00 0.34 C ATOM 0 H ALA A 38 5.008 1.159 5.418 1.00 0.24 H new ATOM 0 HA ALA A 38 7.595 0.028 4.986 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.314 -2.121 5.546 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.022 -0.830 6.737 1.00 0.34 H new ATOM 0 HB3 ALA A 38 4.805 -1.179 5.485 1.00 0.34 H new ATOM 475 N PHE A 39 5.359 -0.847 2.692 1.00 0.24 N ATOM 476 CA PHE A 39 5.339 -1.486 1.358 1.00 0.26 C ATOM 477 C PHE A 39 5.710 -0.605 0.166 1.00 0.23 C ATOM 478 O PHE A 39 6.529 -1.014 -0.658 1.00 0.28 O ATOM 479 CB PHE A 39 4.038 -2.257 1.083 1.00 0.28 C ATOM 480 CG PHE A 39 2.867 -1.479 0.547 1.00 0.25 C ATOM 481 CD1 PHE A 39 2.954 -0.846 -0.680 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.708 -1.319 1.298 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.911 -0.085 -1.158 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.664 -0.550 0.825 1.00 0.26 C ATOM 485 CZ PHE A 39 0.650 -0.153 -0.476 1.00 0.23 C ATOM 0 H PHE A 39 4.451 -0.553 3.052 1.00 0.24 H new ATOM 0 HA PHE A 39 6.164 -2.194 1.438 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.264 -3.055 0.375 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.727 -2.734 2.013 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.852 -0.950 -1.271 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.624 -1.801 2.261 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.038 0.547 -2.024 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.140 -0.264 1.487 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.273 0.101 -0.976 1.00 0.23 H new ATOM 495 N ILE A 40 5.093 0.563 0.017 1.00 0.21 N ATOM 496 CA ILE A 40 5.391 1.385 -1.151 1.00 0.23 C ATOM 497 C ILE A 40 6.859 1.744 -1.192 1.00 0.28 C ATOM 498 O ILE A 40 7.428 1.910 -2.255 1.00 0.38 O ATOM 499 CB ILE A 40 4.542 2.680 -1.235 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.981 3.693 -0.187 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.065 2.371 -1.078 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.496 4.988 -0.762 1.00 0.26 C ATOM 0 H ILE A 40 4.407 0.952 0.665 1.00 0.21 H new ATOM 0 HA ILE A 40 5.128 0.774 -2.014 1.00 0.23 H new ATOM 0 HB ILE A 40 4.703 3.115 -2.221 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.138 3.909 0.470 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.760 3.247 0.431 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.491 3.296 -1.141 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.749 1.693 -1.871 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.892 1.902 -0.109 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.788 5.655 0.049 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.360 4.787 -1.395 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.713 5.459 -1.356 1.00 0.26 H new ATOM 514 N LYS A 41 7.458 1.879 -0.027 1.00 0.28 N ATOM 515 CA LYS A 41 8.858 2.249 0.057 1.00 0.38 C ATOM 516 C LYS A 41 9.789 1.177 -0.510 1.00 0.43 C ATOM 517 O LYS A 41 10.914 1.477 -0.906 1.00 0.51 O ATOM 518 CB LYS A 41 9.235 2.615 1.481 1.00 0.50 C ATOM 519 CG LYS A 41 8.746 4.006 1.870 1.00 0.79 C ATOM 520 CD LYS A 41 9.308 5.079 0.944 1.00 0.72 C ATOM 521 CE LYS A 41 10.819 4.974 0.819 1.00 1.38 C ATOM 522 NZ LYS A 41 11.388 6.089 0.013 1.00 1.63 N ATOM 0 H LYS A 41 7.000 1.739 0.873 1.00 0.28 H new ATOM 0 HA LYS A 41 8.991 3.130 -0.571 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.814 1.879 2.166 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.318 2.569 1.591 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.657 4.031 1.838 1.00 0.79 H new ATOM 0 HG3 LYS A 41 9.040 4.221 2.897 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.853 4.984 -0.042 1.00 0.72 H new ATOM 0 HD3 LYS A 41 9.041 6.065 1.325 1.00 0.72 H new ATOM 0 HE2 LYS A 41 11.267 4.979 1.813 1.00 1.38 H new ATOM 0 HE3 LYS A 41 11.080 4.022 0.357 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 12.421 5.981 -0.049 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.980 6.069 -0.943 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 11.161 6.997 0.467 1.00 1.63 H new