USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=5 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 X(o=0,f=0) 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 55:sc= 0.194 USER MOD Single : A 27 ASN : amide:sc= -0.0649 X(o=-0.065,f=0) 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= -2.39 K(o=-2.4,f=-11!) USER MOD Single : A 34 GLN : amide:sc= -0.0142 X(o=-0.014,f=-0.022) USER MOD Single : A 36 MET CE :methyl 159:sc= -0.16 (180deg=-0.854) USER MOD Single : A 41 LYS NZ :NH3+ -161:sc= -0.18 (180deg=-0.625) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.889 -6.438 -2.779 1.00 0.58 N ATOM 12 CA LEU A 6 3.759 -5.774 -3.413 1.00 0.44 C ATOM 13 C LEU A 6 2.448 -6.471 -3.079 1.00 0.32 C ATOM 14 O LEU A 6 1.423 -5.825 -2.898 1.00 0.36 O ATOM 15 CB LEU A 6 3.959 -5.693 -4.925 1.00 0.48 C ATOM 16 CG LEU A 6 3.975 -4.271 -5.489 1.00 0.58 C ATOM 17 CD1 LEU A 6 2.581 -3.660 -5.423 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.976 -3.408 -4.728 1.00 0.93 C ATOM 0 HA LEU A 6 3.705 -4.759 -3.018 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.899 -6.182 -5.181 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.164 -6.255 -5.414 1.00 0.48 H new ATOM 0 HG LEU A 6 4.284 -4.314 -6.534 1.00 0.58 H new ATOM 0 HD11 LEU A 6 2.608 -2.648 -5.828 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.890 -4.267 -6.008 1.00 1.17 H new ATOM 0 HD13 LEU A 6 2.247 -3.627 -4.386 1.00 1.17 H new ATOM 0 HD21 LEU A 6 4.975 -2.399 -5.142 1.00 0.93 H new ATOM 0 HD22 LEU A 6 4.696 -3.369 -3.675 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.973 -3.838 -4.823 1.00 0.93 H new ATOM 30 N GLN A 7 2.489 -7.793 -3.016 1.00 0.32 N ATOM 31 CA GLN A 7 1.304 -8.585 -2.721 1.00 0.35 C ATOM 32 C GLN A 7 0.880 -8.447 -1.251 1.00 0.28 C ATOM 33 O GLN A 7 -0.305 -8.555 -0.934 1.00 0.29 O ATOM 34 CB GLN A 7 1.560 -10.054 -3.103 1.00 0.53 C ATOM 35 CG GLN A 7 0.722 -11.068 -2.337 1.00 1.27 C ATOM 36 CD GLN A 7 0.327 -12.260 -3.189 1.00 1.82 C ATOM 37 OE1 GLN A 7 1.112 -13.188 -3.380 1.00 2.21 O ATOM 38 NE2 GLN A 7 -0.896 -12.238 -3.705 1.00 2.62 N ATOM 0 H GLN A 7 3.335 -8.343 -3.166 1.00 0.32 H new ATOM 0 HA GLN A 7 0.474 -8.207 -3.318 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.368 -10.176 -4.169 1.00 0.53 H new ATOM 0 HB3 GLN A 7 2.614 -10.278 -2.941 1.00 0.53 H new ATOM 0 HG2 GLN A 7 1.283 -11.416 -1.469 1.00 1.27 H new ATOM 0 HG3 GLN A 7 -0.178 -10.581 -1.961 1.00 1.27 H new ATOM 0 HE21 GLN A 7 -1.513 -11.447 -3.520 1.00 2.62 H new ATOM 0 HE22 GLN A 7 -1.218 -13.012 -4.286 1.00 2.62 H new ATOM 47 N ASP A 8 1.840 -8.222 -0.358 1.00 0.32 N ATOM 48 CA ASP A 8 1.529 -8.093 1.065 1.00 0.36 C ATOM 49 C ASP A 8 0.478 -7.010 1.301 1.00 0.28 C ATOM 50 O ASP A 8 -0.358 -7.134 2.194 1.00 0.31 O ATOM 51 CB ASP A 8 2.792 -7.833 1.905 1.00 0.50 C ATOM 52 CG ASP A 8 3.336 -6.420 1.784 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.546 -5.459 1.898 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.561 -6.276 1.596 1.00 1.00 O ATOM 0 H ASP A 8 2.829 -8.126 -0.589 1.00 0.32 H new ATOM 0 HA ASP A 8 1.113 -9.045 1.394 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.567 -8.036 2.952 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.568 -8.537 1.603 1.00 0.50 H new ATOM 59 N LEU A 9 0.519 -5.948 0.504 1.00 0.23 N ATOM 60 CA LEU A 9 -0.445 -4.865 0.647 1.00 0.20 C ATOM 61 C LEU A 9 -1.855 -5.359 0.329 1.00 0.14 C ATOM 62 O LEU A 9 -2.805 -5.066 1.052 1.00 0.18 O ATOM 63 CB LEU A 9 -0.076 -3.681 -0.259 1.00 0.27 C ATOM 64 CG LEU A 9 -0.476 -3.802 -1.732 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.965 -3.551 -1.925 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.333 -2.822 -2.559 1.00 0.34 C ATOM 0 H LEU A 9 1.203 -5.815 -0.241 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.421 -4.523 1.682 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.539 -2.782 0.148 1.00 0.27 H new ATOM 0 HB3 LEU A 9 1.003 -3.535 -0.209 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.267 -4.819 -2.063 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.216 -3.644 -2.982 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.535 -4.282 -1.351 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.212 -2.547 -1.581 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.048 -2.909 -3.607 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.139 -1.807 -2.213 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.395 -3.045 -2.452 1.00 0.34 H new ATOM 78 N LEU A 10 -1.983 -6.112 -0.761 1.00 0.14 N ATOM 79 CA LEU A 10 -3.280 -6.639 -1.178 1.00 0.20 C ATOM 80 C LEU A 10 -3.873 -7.562 -0.114 1.00 0.22 C ATOM 81 O LEU A 10 -5.047 -7.449 0.238 1.00 0.26 O ATOM 82 CB LEU A 10 -3.142 -7.408 -2.495 1.00 0.28 C ATOM 83 CG LEU A 10 -2.398 -6.672 -3.611 1.00 0.39 C ATOM 84 CD1 LEU A 10 -1.786 -7.666 -4.587 1.00 1.12 C ATOM 85 CD2 LEU A 10 -3.336 -5.722 -4.340 1.00 1.06 C ATOM 0 H LEU A 10 -1.207 -6.370 -1.370 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.951 -5.791 -1.316 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.626 -8.347 -2.295 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -4.139 -7.663 -2.853 1.00 0.28 H new ATOM 0 HG LEU A 10 -1.595 -6.088 -3.162 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -1.260 -7.126 -5.375 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.084 -8.310 -4.058 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.575 -8.275 -5.029 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -2.790 -5.207 -5.130 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.159 -6.287 -4.777 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -3.732 -4.990 -3.636 1.00 1.06 H new ATOM 97 N ARG A 11 -3.053 -8.482 0.379 1.00 0.25 N ATOM 98 CA ARG A 11 -3.496 -9.441 1.393 1.00 0.33 C ATOM 99 C ARG A 11 -3.754 -8.770 2.743 1.00 0.32 C ATOM 100 O ARG A 11 -4.681 -9.150 3.459 1.00 0.40 O ATOM 101 CB ARG A 11 -2.481 -10.585 1.559 1.00 0.41 C ATOM 102 CG ARG A 11 -1.030 -10.164 1.403 1.00 1.44 C ATOM 103 CD ARG A 11 -0.120 -10.879 2.388 1.00 1.98 C ATOM 104 NE ARG A 11 -0.532 -12.260 2.623 1.00 2.82 N ATOM 105 CZ ARG A 11 -0.086 -12.998 3.635 1.00 3.50 C ATOM 106 NH1 ARG A 11 0.772 -12.483 4.506 1.00 3.77 N ATOM 107 NH2 ARG A 11 -0.496 -14.250 3.777 1.00 4.28 N ATOM 0 H ARG A 11 -2.079 -8.587 0.096 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.439 -9.857 1.039 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -2.613 -11.031 2.545 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.703 -11.360 0.826 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -0.699 -10.374 0.386 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -0.947 -9.087 1.549 1.00 1.44 H new ATOM 0 HD2 ARG A 11 0.902 -10.867 2.009 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -0.116 -10.338 3.334 1.00 1.98 H new ATOM 0 HE ARG A 11 -1.198 -12.681 1.976 1.00 2.82 H new ATOM 0 HH11 ARG A 11 1.090 -11.520 4.400 1.00 3.77 H new ATOM 0 HH12 ARG A 11 1.113 -13.050 5.282 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -1.155 -14.650 3.109 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -0.152 -14.814 4.554 1.00 4.28 H new ATOM 121 N THR A 12 -2.929 -7.788 3.101 1.00 0.26 N ATOM 122 CA THR A 12 -3.086 -7.100 4.382 1.00 0.29 C ATOM 123 C THR A 12 -4.214 -6.073 4.356 1.00 0.24 C ATOM 124 O THR A 12 -5.054 -6.039 5.256 1.00 0.28 O ATOM 125 CB THR A 12 -1.778 -6.403 4.813 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.865 -6.002 6.185 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.493 -5.187 3.943 1.00 0.30 C ATOM 0 H THR A 12 -2.153 -7.453 2.530 1.00 0.26 H new ATOM 0 HA THR A 12 -3.341 -7.873 5.107 1.00 0.29 H new ATOM 0 HB THR A 12 -0.961 -7.114 4.691 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.031 -5.562 6.451 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.566 -4.716 4.269 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.396 -5.498 2.903 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.313 -4.475 4.033 1.00 0.30 H new ATOM 135 N LEU A 13 -4.233 -5.239 3.324 1.00 0.17 N ATOM 136 CA LEU A 13 -5.265 -4.221 3.194 1.00 0.17 C ATOM 137 C LEU A 13 -6.588 -4.868 2.804 1.00 0.22 C ATOM 138 O LEU A 13 -7.627 -4.564 3.382 1.00 0.24 O ATOM 139 CB LEU A 13 -4.832 -3.180 2.160 1.00 0.18 C ATOM 140 CG LEU A 13 -3.710 -2.244 2.626 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.413 -2.562 1.902 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.093 -0.788 2.405 1.00 0.24 C ATOM 0 H LEU A 13 -3.548 -5.248 2.568 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.405 -3.717 4.150 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.504 -3.697 1.258 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.698 -2.578 1.885 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.561 -2.402 3.694 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.629 -1.887 2.246 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.123 -3.592 2.111 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.555 -2.435 0.829 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.282 -0.143 2.743 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.275 -0.617 1.344 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -4.997 -0.560 2.969 1.00 0.24 H new ATOM 154 N LYS A 14 -6.524 -5.788 1.842 1.00 0.27 N ATOM 155 CA LYS A 14 -7.699 -6.517 1.374 1.00 0.37 C ATOM 156 C LYS A 14 -8.868 -5.574 1.098 1.00 0.56 C ATOM 157 O LYS A 14 -9.062 -5.122 -0.030 1.00 1.58 O ATOM 158 CB LYS A 14 -8.101 -7.578 2.401 1.00 0.44 C ATOM 159 CG LYS A 14 -7.257 -8.841 2.329 1.00 0.66 C ATOM 160 CD LYS A 14 -7.871 -9.866 1.390 1.00 1.50 C ATOM 161 CE LYS A 14 -7.088 -11.168 1.402 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.393 -11.987 2.607 1.00 2.37 N ATOM 0 H LYS A 14 -5.659 -6.047 1.368 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.441 -7.007 0.435 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -8.020 -7.153 3.401 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -9.148 -7.841 2.250 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.252 -8.590 1.989 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -7.158 -9.272 3.325 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.903 -10.058 1.683 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.897 -9.464 0.377 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -7.322 -11.741 0.505 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.020 -10.950 1.372 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -6.839 -12.867 2.578 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -7.146 -11.450 3.463 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.407 -12.217 2.623 1.00 2.37 H new ATOM 176 N SER A 15 -9.636 -5.274 2.138 1.00 0.67 N ATOM 177 CA SER A 15 -10.777 -4.378 2.018 1.00 0.60 C ATOM 178 C SER A 15 -10.793 -3.380 3.172 1.00 0.50 C ATOM 179 O SER A 15 -11.674 -3.427 4.031 1.00 0.60 O ATOM 180 CB SER A 15 -12.081 -5.178 2.000 1.00 0.75 C ATOM 181 OG SER A 15 -12.158 -6.056 3.110 1.00 1.60 O ATOM 0 H SER A 15 -9.487 -5.641 3.078 1.00 0.67 H new ATOM 0 HA SER A 15 -10.687 -3.829 1.081 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.930 -4.495 2.014 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.147 -5.750 1.075 1.00 0.75 H new ATOM 0 HG SER A 15 -12.040 -5.547 3.939 1.00 1.60 H new ATOM 187 N PRO A 16 -9.815 -2.459 3.209 1.00 0.41 N ATOM 188 CA PRO A 16 -9.717 -1.447 4.260 1.00 0.50 C ATOM 189 C PRO A 16 -10.696 -0.289 4.050 1.00 0.68 C ATOM 190 O PRO A 16 -10.714 0.665 4.828 1.00 1.49 O ATOM 191 CB PRO A 16 -8.263 -0.950 4.163 1.00 0.55 C ATOM 192 CG PRO A 16 -7.623 -1.724 3.055 1.00 0.35 C ATOM 193 CD PRO A 16 -8.729 -2.318 2.235 1.00 0.37 C ATOM 0 HA PRO A 16 -9.970 -1.859 5.237 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.232 0.120 3.957 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.735 -1.109 5.103 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -6.996 -1.075 2.444 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.977 -2.506 3.455 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.011 -1.669 1.406 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.443 -3.278 1.806 1.00 0.37 H new ATOM 254 N VAL A 25 -6.300 -0.150 -1.314 1.00 0.26 N ATOM 255 CA VAL A 25 -5.004 -0.155 -0.647 1.00 0.18 C ATOM 256 C VAL A 25 -4.528 1.272 -0.370 1.00 0.15 C ATOM 257 O VAL A 25 -3.950 1.554 0.679 1.00 0.18 O ATOM 258 CB VAL A 25 -3.934 -0.925 -1.467 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.038 -0.593 -2.946 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.518 -0.647 -0.957 1.00 0.23 C ATOM 0 HA VAL A 25 -5.135 -0.674 0.302 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.133 -1.988 -1.334 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.277 -1.146 -3.497 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.026 -0.871 -3.313 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.885 0.477 -3.090 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.799 -1.205 -1.557 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.306 0.419 -1.035 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.439 -0.958 0.085 1.00 0.23 H new ATOM 270 N LEU A 26 -4.766 2.158 -1.322 1.00 0.15 N ATOM 271 CA LEU A 26 -4.357 3.547 -1.194 1.00 0.15 C ATOM 272 C LEU A 26 -5.047 4.232 -0.020 1.00 0.15 C ATOM 273 O LEU A 26 -4.541 5.220 0.510 1.00 0.14 O ATOM 274 CB LEU A 26 -4.640 4.306 -2.487 1.00 0.21 C ATOM 275 CG LEU A 26 -4.068 3.663 -3.753 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.579 4.377 -4.995 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.546 3.679 -3.714 1.00 1.02 C ATOM 0 H LEU A 26 -5.243 1.939 -2.197 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.284 3.557 -1.001 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.719 4.405 -2.604 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.235 5.314 -2.395 1.00 0.21 H new ATOM 0 HG LEU A 26 -4.402 2.626 -3.795 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -4.161 3.905 -5.884 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.667 4.315 -5.029 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.276 5.424 -4.964 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.154 3.218 -4.621 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.195 4.709 -3.649 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.198 3.121 -2.844 1.00 1.02 H new ATOM 289 N ASN A 27 -6.213 3.727 0.370 1.00 0.17 N ATOM 290 CA ASN A 27 -6.960 4.334 1.465 1.00 0.19 C ATOM 291 C ASN A 27 -6.089 4.472 2.709 1.00 0.17 C ATOM 292 O ASN A 27 -5.996 5.556 3.278 1.00 0.18 O ATOM 293 CB ASN A 27 -8.202 3.500 1.787 1.00 0.24 C ATOM 294 CG ASN A 27 -9.314 4.331 2.398 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.737 4.087 3.528 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.795 5.318 1.651 1.00 1.79 N ATOM 0 H ASN A 27 -6.656 2.910 -0.050 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.271 5.330 1.150 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.565 3.027 0.875 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -7.930 2.699 2.475 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.545 5.910 2.009 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.414 5.485 0.719 1.00 1.79 H new ATOM 303 N ILE A 28 -5.418 3.399 3.118 1.00 0.16 N ATOM 304 CA ILE A 28 -4.535 3.487 4.275 1.00 0.17 C ATOM 305 C ILE A 28 -3.304 4.303 3.919 1.00 0.14 C ATOM 306 O ILE A 28 -2.793 5.072 4.728 1.00 0.17 O ATOM 307 CB ILE A 28 -4.116 2.114 4.834 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.261 1.107 4.679 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.722 2.254 6.297 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.034 -0.200 5.412 1.00 0.22 C ATOM 0 H ILE A 28 -5.466 2.480 2.678 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.102 3.980 5.065 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.258 1.746 4.272 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.183 1.561 5.043 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.406 0.897 3.619 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.426 1.281 6.689 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.887 2.949 6.384 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.570 2.632 6.868 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -5.888 -0.859 5.254 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.131 -0.678 5.032 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -4.920 -0.004 6.478 1.00 0.22 H new ATOM 322 N LEU A 29 -2.846 4.134 2.685 1.00 0.12 N ATOM 323 CA LEU A 29 -1.687 4.860 2.191 1.00 0.11 C ATOM 324 C LEU A 29 -1.890 6.359 2.356 1.00 0.12 C ATOM 325 O LEU A 29 -0.943 7.093 2.638 1.00 0.14 O ATOM 326 CB LEU A 29 -1.415 4.512 0.724 1.00 0.14 C ATOM 327 CG LEU A 29 -1.018 3.050 0.424 1.00 0.18 C ATOM 328 CD1 LEU A 29 0.030 3.004 -0.672 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.490 2.326 1.659 1.00 0.21 C ATOM 0 H LEU A 29 -3.263 3.497 2.006 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.819 4.562 2.778 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.309 4.748 0.146 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.619 5.163 0.361 1.00 0.14 H new ATOM 0 HG LEU A 29 -1.923 2.537 0.098 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.301 1.968 -0.873 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.371 3.457 -1.579 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.915 3.555 -0.353 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.225 1.302 1.395 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.392 2.844 2.035 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.260 2.314 2.431 1.00 0.21 H new ATOM 341 N LYS A 30 -3.134 6.816 2.190 1.00 0.14 N ATOM 342 CA LYS A 30 -3.441 8.235 2.337 1.00 0.19 C ATOM 343 C LYS A 30 -2.919 8.725 3.681 1.00 0.19 C ATOM 344 O LYS A 30 -2.416 9.843 3.798 1.00 0.23 O ATOM 345 CB LYS A 30 -4.951 8.491 2.207 1.00 0.23 C ATOM 346 CG LYS A 30 -5.752 8.193 3.466 1.00 0.25 C ATOM 347 CD LYS A 30 -6.084 9.464 4.231 1.00 0.38 C ATOM 348 CE LYS A 30 -7.350 10.118 3.700 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.074 10.872 4.762 1.00 1.37 N ATOM 0 H LYS A 30 -3.935 6.229 1.956 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.949 8.790 1.538 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -5.107 9.534 1.930 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.341 7.883 1.391 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.674 7.677 3.198 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.185 7.519 4.108 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -6.209 9.231 5.289 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.252 10.164 4.155 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.094 10.795 2.885 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -8.007 9.353 3.286 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.931 11.303 4.359 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -8.341 10.222 5.529 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -7.456 11.618 5.140 1.00 1.37 H new ATOM 363 N SER A 31 -2.989 7.851 4.683 1.00 0.19 N ATOM 364 CA SER A 31 -2.468 8.176 5.999 1.00 0.23 C ATOM 365 C SER A 31 -0.968 8.364 5.859 1.00 0.19 C ATOM 366 O SER A 31 -0.427 9.418 6.192 1.00 0.25 O ATOM 367 CB SER A 31 -2.781 7.058 6.999 1.00 0.29 C ATOM 368 OG SER A 31 -4.171 6.988 7.267 1.00 1.26 O ATOM 0 H SER A 31 -3.399 6.920 4.605 1.00 0.19 H new ATOM 0 HA SER A 31 -2.934 9.086 6.378 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.435 6.103 6.602 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.237 7.233 7.927 1.00 0.29 H new ATOM 0 HG SER A 31 -4.345 6.266 7.906 1.00 1.26 H new ATOM 374 N ASN A 32 -0.319 7.326 5.303 1.00 0.18 N ATOM 375 CA ASN A 32 1.124 7.322 5.015 1.00 0.25 C ATOM 376 C ASN A 32 2.040 6.696 6.092 1.00 0.20 C ATOM 377 O ASN A 32 3.212 6.462 5.802 1.00 0.20 O ATOM 378 CB ASN A 32 1.634 8.734 4.700 1.00 0.39 C ATOM 379 CG ASN A 32 3.021 8.724 4.088 1.00 1.28 C ATOM 380 OD1 ASN A 32 3.475 7.706 3.567 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.703 9.862 4.153 1.00 1.61 N ATOM 0 H ASN A 32 -0.787 6.459 5.039 1.00 0.18 H new ATOM 0 HA ASN A 32 1.195 6.667 4.147 1.00 0.25 H new ATOM 0 HB2 ASN A 32 0.941 9.223 4.015 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.648 9.325 5.616 1.00 0.39 H new ATOM 0 HD21 ASN A 32 4.643 9.916 3.761 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.286 10.682 4.595 1.00 1.61 H new ATOM 388 N PRO A 33 1.599 6.463 7.347 1.00 0.20 N ATOM 389 CA PRO A 33 2.510 5.933 8.375 1.00 0.21 C ATOM 390 C PRO A 33 2.857 4.438 8.318 1.00 0.17 C ATOM 391 O PRO A 33 4.034 4.077 8.345 1.00 0.21 O ATOM 392 CB PRO A 33 1.747 6.210 9.671 1.00 0.26 C ATOM 393 CG PRO A 33 0.312 6.157 9.276 1.00 0.27 C ATOM 394 CD PRO A 33 0.256 6.741 7.895 1.00 0.25 C ATOM 0 HA PRO A 33 3.485 6.405 8.252 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.977 5.466 10.434 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.009 7.183 10.086 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.060 5.132 9.284 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.307 6.727 9.969 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.526 6.277 7.295 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.046 7.810 7.920 1.00 0.25 H new ATOM 402 N GLN A 34 1.850 3.570 8.334 1.00 0.16 N ATOM 403 CA GLN A 34 2.115 2.119 8.385 1.00 0.19 C ATOM 404 C GLN A 34 2.418 1.444 7.049 1.00 0.18 C ATOM 405 O GLN A 34 3.511 0.913 6.844 1.00 0.22 O ATOM 406 CB GLN A 34 0.932 1.370 9.046 1.00 0.26 C ATOM 407 CG GLN A 34 -0.307 2.216 9.315 1.00 0.25 C ATOM 408 CD GLN A 34 -1.335 1.498 10.168 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.043 1.069 11.284 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.548 1.365 9.644 1.00 1.35 N ATOM 0 H GLN A 34 0.863 3.828 8.313 1.00 0.16 H new ATOM 0 HA GLN A 34 3.028 2.049 8.976 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.649 0.535 8.405 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.274 0.946 9.990 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.010 3.139 9.812 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.762 2.498 8.366 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.746 1.736 8.715 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.282 0.892 10.171 1.00 1.35 H new ATOM 419 N LEU A 35 1.430 1.421 6.168 1.00 0.17 N ATOM 420 CA LEU A 35 1.566 0.759 4.880 1.00 0.20 C ATOM 421 C LEU A 35 2.410 1.527 3.881 1.00 0.17 C ATOM 422 O LEU A 35 3.346 0.985 3.295 1.00 0.20 O ATOM 423 CB LEU A 35 0.188 0.435 4.330 1.00 0.26 C ATOM 424 CG LEU A 35 -0.560 -0.618 5.150 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.982 -0.768 4.664 1.00 0.83 C ATOM 426 CD2 LEU A 35 0.166 -1.954 5.093 1.00 0.91 C ATOM 0 H LEU A 35 0.520 1.856 6.323 1.00 0.17 H new ATOM 0 HA LEU A 35 2.116 -0.167 5.048 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.406 1.348 4.297 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.288 0.082 3.304 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.588 -0.283 6.187 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.493 -1.522 5.262 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.502 0.185 4.760 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.979 -1.076 3.618 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -0.381 -2.691 5.682 1.00 0.91 H new ATOM 0 HD22 LEU A 35 0.228 -2.291 4.058 1.00 0.91 H new ATOM 0 HD23 LEU A 35 1.171 -1.839 5.498 1.00 0.91 H new ATOM 438 N MET A 36 2.063 2.785 3.677 1.00 0.14 N ATOM 439 CA MET A 36 2.779 3.620 2.732 1.00 0.16 C ATOM 440 C MET A 36 4.245 3.691 3.094 1.00 0.16 C ATOM 441 O MET A 36 5.104 3.778 2.231 1.00 0.21 O ATOM 442 CB MET A 36 2.200 5.026 2.725 1.00 0.20 C ATOM 443 CG MET A 36 2.673 5.878 1.560 1.00 0.48 C ATOM 444 SD MET A 36 1.949 5.383 -0.012 1.00 1.10 S ATOM 445 CE MET A 36 2.310 6.829 -1.003 1.00 0.65 C ATOM 0 H MET A 36 1.290 3.250 4.153 1.00 0.14 H new ATOM 0 HA MET A 36 2.673 3.178 1.741 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.112 4.961 2.697 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.466 5.523 3.658 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.425 6.921 1.756 1.00 0.48 H new ATOM 0 HG3 MET A 36 3.759 5.816 1.489 1.00 0.48 H new ATOM 0 HE1 MET A 36 2.277 6.563 -2.060 1.00 0.65 H new ATOM 0 HE2 MET A 36 1.570 7.603 -0.800 1.00 0.65 H new ATOM 0 HE3 MET A 36 3.303 7.202 -0.754 1.00 0.65 H new ATOM 455 N ALA A 37 4.536 3.673 4.374 1.00 0.17 N ATOM 456 CA ALA A 37 5.916 3.756 4.796 1.00 0.23 C ATOM 457 C ALA A 37 6.697 2.494 4.430 1.00 0.23 C ATOM 458 O ALA A 37 7.774 2.571 3.843 1.00 0.26 O ATOM 459 CB ALA A 37 5.994 4.011 6.293 1.00 0.28 C ATOM 0 H ALA A 37 3.852 3.603 5.128 1.00 0.17 H new ATOM 0 HA ALA A 37 6.374 4.591 4.267 1.00 0.23 H new ATOM 0 HB1 ALA A 37 7.039 4.071 6.598 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.492 4.950 6.529 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.507 3.195 6.827 1.00 0.28 H new ATOM 465 N ALA A 38 6.180 1.336 4.830 1.00 0.24 N ATOM 466 CA ALA A 38 6.873 0.073 4.588 1.00 0.28 C ATOM 467 C ALA A 38 6.817 -0.502 3.155 1.00 0.26 C ATOM 468 O ALA A 38 7.862 -0.844 2.601 1.00 0.28 O ATOM 469 CB ALA A 38 6.361 -0.973 5.565 1.00 0.34 C ATOM 0 H ALA A 38 5.290 1.245 5.320 1.00 0.24 H new ATOM 0 HA ALA A 38 7.925 0.316 4.736 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.875 -1.918 5.389 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.551 -0.641 6.586 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.289 -1.111 5.422 1.00 0.34 H new ATOM 475 N PHE A 39 5.618 -0.713 2.586 1.00 0.24 N ATOM 476 CA PHE A 39 5.545 -1.370 1.269 1.00 0.26 C ATOM 477 C PHE A 39 5.849 -0.525 0.028 1.00 0.23 C ATOM 478 O PHE A 39 6.524 -0.993 -0.867 1.00 0.28 O ATOM 479 CB PHE A 39 4.267 -2.187 1.062 1.00 0.28 C ATOM 480 CG PHE A 39 3.046 -1.445 0.599 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.017 -0.846 -0.648 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.956 -1.287 1.438 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.917 -0.118 -1.056 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.856 -0.551 1.037 1.00 0.26 C ATOM 485 CZ PHE A 39 0.742 -0.181 -0.300 1.00 0.23 C ATOM 0 H PHE A 39 4.721 -0.451 2.995 1.00 0.24 H new ATOM 0 HA PHE A 39 6.398 -2.044 1.344 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.481 -2.971 0.336 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.026 -2.681 2.003 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.864 -0.949 -1.310 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.965 -1.744 2.417 1.00 0.26 H new ATOM 0 HE1 PHE A 39 1.963 0.492 -1.946 1.00 0.27 H new ATOM 0 HE2 PHE A 39 0.097 -0.267 1.751 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.218 0.049 -0.737 1.00 0.23 H new ATOM 495 N ILE A 40 5.338 0.677 -0.088 1.00 0.21 N ATOM 496 CA ILE A 40 5.612 1.449 -1.303 1.00 0.23 C ATOM 497 C ILE A 40 7.055 1.917 -1.325 1.00 0.28 C ATOM 498 O ILE A 40 7.634 2.153 -2.379 1.00 0.38 O ATOM 499 CB ILE A 40 4.687 2.672 -1.473 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.955 3.695 -0.385 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.232 2.254 -1.461 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.390 5.039 -0.913 1.00 0.26 C ATOM 0 H ILE A 40 4.751 1.139 0.607 1.00 0.21 H new ATOM 0 HA ILE A 40 5.418 0.771 -2.134 1.00 0.23 H new ATOM 0 HB ILE A 40 4.901 3.129 -2.439 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.052 3.823 0.212 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.726 3.310 0.282 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.600 3.134 -1.582 1.00 0.29 H new ATOM 0 HG22 ILE A 40 3.047 1.558 -2.279 1.00 0.29 H new ATOM 0 HG23 ILE A 40 3.001 1.769 -0.513 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.563 5.719 -0.079 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.311 4.924 -1.485 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.611 5.446 -1.557 1.00 0.26 H new ATOM 514 N LYS A 41 7.608 2.100 -0.144 1.00 0.28 N ATOM 515 CA LYS A 41 8.961 2.608 0.002 1.00 0.38 C ATOM 516 C LYS A 41 10.082 1.643 -0.339 1.00 0.43 C ATOM 517 O LYS A 41 11.219 2.081 -0.507 1.00 0.51 O ATOM 518 CB LYS A 41 9.182 3.167 1.394 1.00 0.50 C ATOM 519 CG LYS A 41 8.217 4.280 1.768 1.00 0.79 C ATOM 520 CD LYS A 41 8.567 5.580 1.063 1.00 0.72 C ATOM 521 CE LYS A 41 9.897 6.136 1.547 1.00 1.38 C ATOM 522 NZ LYS A 41 9.941 6.254 3.031 1.00 1.63 N ATOM 0 H LYS A 41 7.137 1.903 0.739 1.00 0.28 H new ATOM 0 HA LYS A 41 9.021 3.393 -0.752 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.088 2.359 2.119 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.202 3.544 1.466 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.201 3.985 1.507 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.237 4.433 2.847 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.612 5.411 -0.013 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.780 6.313 1.238 1.00 0.72 H new ATOM 0 HE2 LYS A 41 10.706 5.488 1.210 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.066 7.115 1.099 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.697 6.914 3.305 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 9.028 6.611 3.378 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 10.129 5.320 3.448 1.00 1.63 H new