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=-0.17) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0132 (180deg=-0.158) USER MOD Single : A 15 SER OG : rot 59:sc= 0.0907 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0178) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -3.15! C(o=-3.1!,f=-9.7!) USER MOD Single : A 34 GLN : amide:sc= -0.249 X(o=-0.25,f=0) 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 4.528 -5.164 -2.743 1.00 0.58 N ATOM 12 CA LEU A 6 3.335 -5.082 -3.579 1.00 0.44 C ATOM 13 C LEU A 6 2.333 -6.201 -3.270 1.00 0.32 C ATOM 14 O LEU A 6 1.124 -5.997 -3.357 1.00 0.36 O ATOM 15 CB LEU A 6 3.738 -5.138 -5.056 1.00 0.48 C ATOM 16 CG LEU A 6 3.221 -3.988 -5.925 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.703 -4.006 -5.990 1.00 1.17 C ATOM 18 CD2 LEU A 6 3.721 -2.647 -5.397 1.00 0.93 C ATOM 0 HA LEU A 6 2.843 -4.134 -3.361 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.826 -5.156 -5.117 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.380 -6.078 -5.477 1.00 0.48 H new ATOM 0 HG LEU A 6 3.608 -4.123 -6.935 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.356 -3.181 -6.612 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.368 -4.950 -6.419 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.295 -3.900 -4.985 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.342 -1.843 -6.029 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.368 -2.503 -4.376 1.00 0.93 H new ATOM 0 HD23 LEU A 6 4.811 -2.635 -5.409 1.00 0.93 H new ATOM 30 N GLN A 7 2.838 -7.386 -2.939 1.00 0.32 N ATOM 31 CA GLN A 7 1.972 -8.533 -2.652 1.00 0.35 C ATOM 32 C GLN A 7 1.249 -8.411 -1.305 1.00 0.28 C ATOM 33 O GLN A 7 0.043 -8.636 -1.218 1.00 0.29 O ATOM 34 CB GLN A 7 2.782 -9.840 -2.703 1.00 0.53 C ATOM 35 CG GLN A 7 3.479 -10.207 -1.397 1.00 1.27 C ATOM 36 CD GLN A 7 4.154 -11.563 -1.455 1.00 1.82 C ATOM 37 OE1 GLN A 7 4.762 -11.924 -2.463 1.00 2.21 O ATOM 38 NE2 GLN A 7 4.052 -12.325 -0.371 1.00 2.62 N ATOM 0 H GLN A 7 3.836 -7.580 -2.862 1.00 0.32 H new ATOM 0 HA GLN A 7 1.203 -8.548 -3.425 1.00 0.35 H new ATOM 0 HB2 GLN A 7 2.115 -10.655 -2.985 1.00 0.53 H new ATOM 0 HB3 GLN A 7 3.533 -9.756 -3.489 1.00 0.53 H new ATOM 0 HG2 GLN A 7 4.222 -9.446 -1.160 1.00 1.27 H new ATOM 0 HG3 GLN A 7 2.750 -10.203 -0.587 1.00 1.27 H new ATOM 0 HE21 GLN A 7 3.539 -11.987 0.443 1.00 2.62 H new ATOM 0 HE22 GLN A 7 4.487 -13.247 -0.353 1.00 2.62 H new ATOM 47 N ASP A 8 1.999 -8.086 -0.256 1.00 0.32 N ATOM 48 CA ASP A 8 1.432 -7.975 1.085 1.00 0.36 C ATOM 49 C ASP A 8 0.323 -6.931 1.155 1.00 0.28 C ATOM 50 O ASP A 8 -0.645 -7.099 1.895 1.00 0.31 O ATOM 51 CB ASP A 8 2.523 -7.662 2.113 1.00 0.50 C ATOM 52 CG ASP A 8 3.124 -6.283 1.936 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.365 -5.292 1.959 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.359 -6.194 1.785 1.00 1.00 O ATOM 0 H ASP A 8 3.000 -7.895 -0.308 1.00 0.32 H new ATOM 0 HA ASP A 8 0.988 -8.941 1.324 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.104 -7.744 3.116 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.313 -8.409 2.036 1.00 0.50 H new ATOM 59 N LEU A 9 0.469 -5.847 0.403 1.00 0.23 N ATOM 60 CA LEU A 9 -0.529 -4.784 0.420 1.00 0.20 C ATOM 61 C LEU A 9 -1.915 -5.326 0.072 1.00 0.14 C ATOM 62 O LEU A 9 -2.918 -4.884 0.629 1.00 0.18 O ATOM 63 CB LEU A 9 -0.135 -3.660 -0.545 1.00 0.27 C ATOM 64 CG LEU A 9 -0.462 -3.913 -2.018 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.867 -3.434 -2.344 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.555 -3.225 -2.914 1.00 0.34 C ATOM 0 H LEU A 9 1.259 -5.681 -0.220 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.569 -4.377 1.430 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.635 -2.744 -0.232 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.937 -3.485 -0.453 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.414 -4.987 -2.201 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.081 -3.623 -3.396 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.587 -3.970 -1.726 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -1.942 -2.365 -2.144 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.307 -3.415 -3.958 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.537 -2.151 -2.727 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.550 -3.614 -2.700 1.00 0.34 H new ATOM 78 N LEU A 10 -1.973 -6.291 -0.839 1.00 0.14 N ATOM 79 CA LEU A 10 -3.248 -6.883 -1.236 1.00 0.20 C ATOM 80 C LEU A 10 -3.853 -7.706 -0.102 1.00 0.22 C ATOM 81 O LEU A 10 -5.045 -7.603 0.186 1.00 0.26 O ATOM 82 CB LEU A 10 -3.072 -7.776 -2.471 1.00 0.28 C ATOM 83 CG LEU A 10 -3.032 -7.055 -3.823 1.00 0.39 C ATOM 84 CD1 LEU A 10 -4.088 -5.960 -3.889 1.00 1.12 C ATOM 85 CD2 LEU A 10 -1.648 -6.485 -4.085 1.00 1.06 C ATOM 0 H LEU A 10 -1.158 -6.679 -1.315 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.925 -6.063 -1.476 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.148 -8.342 -2.356 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.888 -8.499 -2.491 1.00 0.28 H new ATOM 0 HG LEU A 10 -3.255 -7.784 -4.602 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -4.038 -5.464 -4.858 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -5.077 -6.400 -3.757 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -3.906 -5.231 -3.099 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -1.640 -5.977 -5.049 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -1.392 -5.775 -3.299 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -0.917 -7.294 -4.095 1.00 1.06 H new ATOM 97 N ARG A 11 -3.026 -8.538 0.518 1.00 0.25 N ATOM 98 CA ARG A 11 -3.474 -9.405 1.603 1.00 0.33 C ATOM 99 C ARG A 11 -3.822 -8.632 2.876 1.00 0.32 C ATOM 100 O ARG A 11 -4.830 -8.917 3.522 1.00 0.40 O ATOM 101 CB ARG A 11 -2.398 -10.444 1.917 1.00 0.41 C ATOM 102 CG ARG A 11 -2.357 -11.593 0.925 1.00 1.44 C ATOM 103 CD ARG A 11 -1.870 -11.133 -0.439 1.00 1.98 C ATOM 104 NE ARG A 11 -1.730 -12.248 -1.371 1.00 2.82 N ATOM 105 CZ ARG A 11 -1.194 -12.136 -2.582 1.00 3.50 C ATOM 106 NH1 ARG A 11 -0.754 -10.961 -3.010 1.00 3.77 N ATOM 107 NH2 ARG A 11 -1.099 -13.202 -3.367 1.00 4.28 N ATOM 0 H ARG A 11 -2.037 -8.632 0.287 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.386 -9.894 1.260 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.425 -9.954 1.933 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.571 -10.843 2.916 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.700 -12.377 1.302 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -3.352 -12.029 0.830 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -2.570 -10.404 -0.848 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -0.910 -10.628 -0.331 1.00 1.98 H new ATOM 0 HE ARG A 11 -2.063 -13.166 -1.076 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -0.826 -10.140 -2.409 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -0.343 -10.878 -3.940 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -1.437 -14.107 -3.041 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -0.688 -13.116 -4.296 1.00 4.28 H new ATOM 121 N THR A 12 -2.972 -7.685 3.258 1.00 0.26 N ATOM 122 CA THR A 12 -3.196 -6.923 4.484 1.00 0.29 C ATOM 123 C THR A 12 -4.351 -5.940 4.367 1.00 0.24 C ATOM 124 O THR A 12 -5.220 -5.890 5.238 1.00 0.28 O ATOM 125 CB THR A 12 -1.928 -6.156 4.907 1.00 0.34 C ATOM 126 OG1 THR A 12 -2.096 -5.617 6.224 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.621 -5.030 3.928 1.00 0.30 C ATOM 0 H THR A 12 -2.130 -7.427 2.744 1.00 0.26 H new ATOM 0 HA THR A 12 -3.453 -7.660 5.244 1.00 0.29 H new ATOM 0 HB THR A 12 -1.092 -6.855 4.905 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.285 -5.133 6.485 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.722 -4.504 4.249 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.463 -5.446 2.933 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.459 -4.333 3.901 1.00 0.30 H new ATOM 135 N LEU A 13 -4.366 -5.164 3.299 1.00 0.17 N ATOM 136 CA LEU A 13 -5.425 -4.194 3.095 1.00 0.17 C ATOM 137 C LEU A 13 -6.704 -4.897 2.673 1.00 0.22 C ATOM 138 O LEU A 13 -7.777 -4.606 3.194 1.00 0.24 O ATOM 139 CB LEU A 13 -4.985 -3.173 2.055 1.00 0.18 C ATOM 140 CG LEU A 13 -3.852 -2.255 2.516 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.627 -2.431 1.636 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.301 -0.801 2.524 1.00 0.24 C ATOM 0 H LEU A 13 -3.660 -5.186 2.563 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.627 -3.669 4.029 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.666 -3.701 1.156 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.843 -2.561 1.778 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.585 -2.534 3.535 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.833 -1.769 1.981 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.286 -3.465 1.689 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.881 -2.186 0.605 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.478 -0.168 2.855 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.602 -0.508 1.518 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.145 -0.685 3.204 1.00 0.24 H new ATOM 154 N LYS A 14 -6.567 -5.846 1.744 1.00 0.27 N ATOM 155 CA LYS A 14 -7.697 -6.625 1.245 1.00 0.37 C ATOM 156 C LYS A 14 -8.876 -5.717 0.899 1.00 0.56 C ATOM 157 O LYS A 14 -9.024 -5.281 -0.242 1.00 1.58 O ATOM 158 CB LYS A 14 -8.103 -7.674 2.283 1.00 0.44 C ATOM 159 CG LYS A 14 -7.208 -8.903 2.283 1.00 0.66 C ATOM 160 CD LYS A 14 -7.803 -10.025 1.449 1.00 1.50 C ATOM 161 CE LYS A 14 -7.772 -11.349 2.196 1.00 1.77 C ATOM 162 NZ LYS A 14 -8.679 -11.342 3.376 1.00 2.37 N ATOM 0 H LYS A 14 -5.673 -6.093 1.320 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.394 -7.135 0.331 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -8.084 -7.220 3.274 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -9.131 -7.983 2.094 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.226 -8.639 1.892 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -7.061 -9.248 3.307 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.832 -9.778 1.186 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.249 -10.119 0.515 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -8.062 -12.154 1.520 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.753 -11.558 2.522 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -8.909 -12.321 3.643 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.209 -10.867 4.173 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -9.555 -10.834 3.138 1.00 2.37 H new ATOM 176 N SER A 15 -9.695 -5.421 1.898 1.00 0.67 N ATOM 177 CA SER A 15 -10.845 -4.547 1.723 1.00 0.60 C ATOM 178 C SER A 15 -10.934 -3.568 2.889 1.00 0.50 C ATOM 179 O SER A 15 -11.827 -3.672 3.731 1.00 0.60 O ATOM 180 CB SER A 15 -12.133 -5.366 1.623 1.00 0.75 C ATOM 181 OG SER A 15 -12.210 -6.326 2.662 1.00 1.60 O ATOM 0 H SER A 15 -9.582 -5.778 2.847 1.00 0.67 H new ATOM 0 HA SER A 15 -10.721 -3.988 0.796 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.995 -4.701 1.674 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.174 -5.868 0.656 1.00 0.75 H new ATOM 0 HG SER A 15 -12.178 -5.872 3.530 1.00 1.60 H new ATOM 187 N PRO A 16 -9.998 -2.604 2.959 1.00 0.41 N ATOM 188 CA PRO A 16 -9.963 -1.609 4.030 1.00 0.50 C ATOM 189 C PRO A 16 -11.019 -0.522 3.845 1.00 0.68 C ATOM 190 O PRO A 16 -10.736 0.548 3.306 1.00 1.49 O ATOM 191 CB PRO A 16 -8.548 -1.009 3.936 1.00 0.55 C ATOM 192 CG PRO A 16 -7.843 -1.761 2.857 1.00 0.35 C ATOM 193 CD PRO A 16 -8.899 -2.403 2.009 1.00 0.37 C ATOM 0 HA PRO A 16 -10.179 -2.056 5.000 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.592 0.055 3.703 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -8.021 -1.106 4.885 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.224 -1.091 2.261 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -7.179 -2.514 3.282 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.195 -1.763 1.177 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.557 -3.345 1.581 1.00 0.37 H new ATOM 254 N VAL A 25 -6.264 -0.163 -1.346 1.00 0.26 N ATOM 255 CA VAL A 25 -5.004 -0.126 -0.618 1.00 0.18 C ATOM 256 C VAL A 25 -4.567 1.312 -0.350 1.00 0.15 C ATOM 257 O VAL A 25 -3.919 1.603 0.654 1.00 0.18 O ATOM 258 CB VAL A 25 -3.893 -0.879 -1.388 1.00 0.19 C ATOM 259 CG1 VAL A 25 -3.923 -0.506 -2.861 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.510 -0.610 -0.796 1.00 0.23 C ATOM 0 HA VAL A 25 -5.165 -0.625 0.337 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.090 -1.947 -1.289 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.135 -1.044 -3.389 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.891 -0.773 -3.284 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.764 0.567 -2.968 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.758 -1.157 -1.365 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.295 0.458 -0.843 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.489 -0.939 0.243 1.00 0.23 H new ATOM 270 N LEU A 26 -4.914 2.202 -1.262 1.00 0.15 N ATOM 271 CA LEU A 26 -4.549 3.602 -1.139 1.00 0.15 C ATOM 272 C LEU A 26 -5.219 4.257 0.060 1.00 0.15 C ATOM 273 O LEU A 26 -4.719 5.250 0.591 1.00 0.14 O ATOM 274 CB LEU A 26 -4.905 4.362 -2.413 1.00 0.21 C ATOM 275 CG LEU A 26 -4.047 4.024 -3.631 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.760 3.014 -4.515 1.00 1.01 C ATOM 277 CD2 LEU A 26 -3.713 5.285 -4.413 1.00 1.02 C ATOM 0 H LEU A 26 -5.451 1.979 -2.100 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.471 3.643 -0.985 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.949 4.163 -2.657 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.822 5.431 -2.215 1.00 0.21 H new ATOM 0 HG LEU A 26 -3.113 3.580 -3.287 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -4.137 2.783 -5.379 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -4.947 2.102 -3.948 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -5.708 3.432 -4.853 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -3.101 5.026 -5.277 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -4.635 5.759 -4.750 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -3.163 5.975 -3.773 1.00 1.02 H new ATOM 289 N ASN A 27 -6.360 3.721 0.475 1.00 0.17 N ATOM 290 CA ASN A 27 -7.085 4.296 1.597 1.00 0.19 C ATOM 291 C ASN A 27 -6.184 4.422 2.819 1.00 0.17 C ATOM 292 O ASN A 27 -6.087 5.496 3.411 1.00 0.18 O ATOM 293 CB ASN A 27 -8.303 3.433 1.934 1.00 0.24 C ATOM 294 CG ASN A 27 -9.434 4.240 2.540 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.633 4.237 3.754 1.00 2.09 O ATOM 296 ND2 ASN A 27 -10.184 4.936 1.693 1.00 1.79 N ATOM 0 H ASN A 27 -6.797 2.900 0.057 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.420 5.293 1.312 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.657 2.940 1.029 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.007 2.648 2.630 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.961 5.497 2.042 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.983 4.909 0.693 1.00 1.79 H new ATOM 303 N ILE A 28 -5.497 3.344 3.184 1.00 0.16 N ATOM 304 CA ILE A 28 -4.583 3.402 4.321 1.00 0.17 C ATOM 305 C ILE A 28 -3.343 4.205 3.961 1.00 0.14 C ATOM 306 O ILE A 28 -2.809 4.951 4.778 1.00 0.17 O ATOM 307 CB ILE A 28 -4.184 2.010 4.854 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.403 1.077 4.841 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.617 2.134 6.262 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.191 -0.220 5.597 1.00 0.22 C ATOM 0 H ILE A 28 -5.552 2.437 2.721 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.122 3.900 5.127 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.415 1.585 4.209 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.255 1.602 5.272 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.661 0.846 3.807 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.338 1.147 6.630 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.737 2.777 6.244 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.370 2.567 6.920 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.096 -0.825 5.542 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.360 -0.768 5.153 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -4.964 -0.000 6.640 1.00 0.22 H new ATOM 322 N LEU A 29 -2.898 4.051 2.718 1.00 0.12 N ATOM 323 CA LEU A 29 -1.728 4.763 2.225 1.00 0.11 C ATOM 324 C LEU A 29 -1.910 6.268 2.369 1.00 0.12 C ATOM 325 O LEU A 29 -0.950 6.993 2.633 1.00 0.14 O ATOM 326 CB LEU A 29 -1.445 4.401 0.764 1.00 0.14 C ATOM 327 CG LEU A 29 -1.041 2.938 0.488 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.083 2.865 -0.690 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.400 2.284 1.706 1.00 0.21 C ATOM 0 H LEU A 29 -3.334 3.435 2.032 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.873 4.459 2.828 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.335 4.627 0.177 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.649 5.050 0.399 1.00 0.14 H new ATOM 0 HG LEU A 29 -1.955 2.392 0.253 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.192 1.826 -0.871 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.566 3.273 -1.578 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.813 3.444 -0.467 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.131 1.255 1.467 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.496 2.837 1.987 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.106 2.291 2.537 1.00 0.21 H new ATOM 341 N LYS A 30 -3.147 6.744 2.197 1.00 0.14 N ATOM 342 CA LYS A 30 -3.425 8.173 2.314 1.00 0.19 C ATOM 343 C LYS A 30 -2.873 8.693 3.636 1.00 0.19 C ATOM 344 O LYS A 30 -2.447 9.843 3.736 1.00 0.23 O ATOM 345 CB LYS A 30 -4.932 8.448 2.209 1.00 0.23 C ATOM 346 CG LYS A 30 -5.712 8.137 3.478 1.00 0.25 C ATOM 347 CD LYS A 30 -6.086 9.407 4.227 1.00 0.38 C ATOM 348 CE LYS A 30 -7.589 9.637 4.216 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.114 9.826 2.836 1.00 1.37 N ATOM 0 H LYS A 30 -3.960 6.167 1.979 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.935 8.696 1.493 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -5.082 9.497 1.952 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.342 7.857 1.390 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.616 7.583 3.224 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.115 7.494 4.125 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.734 9.341 5.257 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -5.583 10.260 3.773 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -8.089 8.787 4.681 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -7.826 10.515 4.817 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -9.117 10.097 2.880 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -7.574 10.576 2.359 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -8.018 8.938 2.304 1.00 1.37 H new ATOM 363 N SER A 31 -2.841 7.814 4.633 1.00 0.19 N ATOM 364 CA SER A 31 -2.289 8.165 5.930 1.00 0.23 C ATOM 365 C SER A 31 -0.784 8.322 5.771 1.00 0.19 C ATOM 366 O SER A 31 -0.227 9.380 6.058 1.00 0.25 O ATOM 367 CB SER A 31 -2.613 7.087 6.967 1.00 0.29 C ATOM 368 OG SER A 31 -3.981 7.130 7.337 1.00 1.26 O ATOM 0 H SER A 31 -3.190 6.858 4.565 1.00 0.19 H new ATOM 0 HA SER A 31 -2.729 9.097 6.284 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.373 6.104 6.561 1.00 0.29 H new ATOM 0 HB3 SER A 31 -1.990 7.228 7.850 1.00 0.29 H new ATOM 0 HG SER A 31 -4.163 6.431 7.999 1.00 1.26 H new ATOM 374 N ASN A 32 -0.150 7.253 5.261 1.00 0.18 N ATOM 375 CA ASN A 32 1.294 7.214 4.976 1.00 0.25 C ATOM 376 C ASN A 32 2.189 6.611 6.084 1.00 0.20 C ATOM 377 O ASN A 32 3.366 6.364 5.820 1.00 0.20 O ATOM 378 CB ASN A 32 1.818 8.610 4.560 1.00 0.39 C ATOM 379 CG ASN A 32 2.396 9.425 5.710 1.00 1.28 C ATOM 380 OD1 ASN A 32 2.088 9.180 6.876 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.240 10.395 5.380 1.00 1.61 N ATOM 0 H ASN A 32 -0.631 6.383 5.033 1.00 0.18 H new ATOM 0 HA ASN A 32 1.377 6.515 4.144 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.585 8.485 3.796 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.002 9.172 4.105 1.00 0.39 H new ATOM 0 HD21 ASN A 32 3.662 10.973 6.107 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.467 10.562 4.400 1.00 1.61 H new ATOM 388 N PRO A 33 1.723 6.399 7.335 1.00 0.20 N ATOM 389 CA PRO A 33 2.613 5.876 8.379 1.00 0.21 C ATOM 390 C PRO A 33 2.938 4.380 8.305 1.00 0.17 C ATOM 391 O PRO A 33 4.109 3.999 8.315 1.00 0.21 O ATOM 392 CB PRO A 33 1.828 6.160 9.663 1.00 0.26 C ATOM 393 CG PRO A 33 0.400 6.112 9.246 1.00 0.27 C ATOM 394 CD PRO A 33 0.368 6.678 7.854 1.00 0.25 C ATOM 0 HA PRO A 33 3.593 6.346 8.294 1.00 0.21 H new ATOM 0 HB2 PRO A 33 2.042 5.417 10.431 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.087 7.133 10.079 1.00 0.26 H new ATOM 0 HG2 PRO A 33 0.021 5.090 9.263 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.226 6.696 9.921 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.401 6.202 7.245 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.153 7.747 7.860 1.00 0.25 H new ATOM 402 N GLN A 34 1.912 3.535 8.304 1.00 0.16 N ATOM 403 CA GLN A 34 2.134 2.081 8.316 1.00 0.19 C ATOM 404 C GLN A 34 2.404 1.437 6.955 1.00 0.18 C ATOM 405 O GLN A 34 3.475 0.873 6.725 1.00 0.22 O ATOM 406 CB GLN A 34 0.934 1.355 8.966 1.00 0.26 C ATOM 407 CG GLN A 34 -0.329 2.195 9.121 1.00 0.25 C ATOM 408 CD GLN A 34 -1.443 1.452 9.832 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.599 1.558 11.049 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.227 0.694 9.073 1.00 1.35 N ATOM 0 H GLN A 34 0.932 3.818 8.295 1.00 0.16 H new ATOM 0 HA GLN A 34 3.048 1.962 8.897 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.695 0.476 8.368 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.236 0.998 9.950 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.091 3.102 9.676 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.677 2.506 8.136 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.062 0.635 8.068 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -2.994 0.171 9.495 1.00 1.35 H new ATOM 419 N LEU A 35 1.406 1.475 6.081 1.00 0.17 N ATOM 420 CA LEU A 35 1.510 0.844 4.771 1.00 0.20 C ATOM 421 C LEU A 35 2.373 1.597 3.775 1.00 0.17 C ATOM 422 O LEU A 35 3.287 1.029 3.179 1.00 0.20 O ATOM 423 CB LEU A 35 0.116 0.604 4.213 1.00 0.26 C ATOM 424 CG LEU A 35 -0.737 -0.386 5.017 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.859 -0.926 4.159 1.00 0.83 C ATOM 426 CD2 LEU A 35 0.102 -1.539 5.561 1.00 0.91 C ATOM 0 H LEU A 35 0.514 1.937 6.256 1.00 0.17 H new ATOM 0 HA LEU A 35 2.026 -0.104 4.924 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.409 1.558 4.163 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.207 0.237 3.191 1.00 0.26 H new ATOM 0 HG LEU A 35 -1.157 0.154 5.866 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.457 -1.627 4.741 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.490 -0.102 3.824 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.440 -1.438 3.293 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -0.536 -2.219 6.125 1.00 0.91 H new ATOM 0 HD22 LEU A 35 0.563 -2.077 4.732 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.880 -1.146 6.215 1.00 0.91 H new ATOM 438 N MET A 36 2.060 2.866 3.572 1.00 0.14 N ATOM 439 CA MET A 36 2.796 3.669 2.617 1.00 0.16 C ATOM 440 C MET A 36 4.248 3.786 3.030 1.00 0.16 C ATOM 441 O MET A 36 5.137 3.879 2.199 1.00 0.21 O ATOM 442 CB MET A 36 2.171 5.052 2.472 1.00 0.20 C ATOM 443 CG MET A 36 1.983 5.485 1.028 1.00 0.48 C ATOM 444 SD MET A 36 1.352 7.165 0.883 1.00 1.10 S ATOM 445 CE MET A 36 2.193 7.708 -0.600 1.00 0.65 C ATOM 0 H MET A 36 1.306 3.357 4.053 1.00 0.14 H new ATOM 0 HA MET A 36 2.749 3.171 1.648 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.203 5.059 2.974 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.800 5.781 2.983 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.936 5.413 0.504 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.295 4.799 0.534 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.907 8.735 -0.825 1.00 0.65 H new ATOM 0 HE2 MET A 36 3.271 7.657 -0.446 1.00 0.65 H new ATOM 0 HE3 MET A 36 1.915 7.063 -1.433 1.00 0.65 H new ATOM 455 N ALA A 37 4.499 3.790 4.320 1.00 0.17 N ATOM 456 CA ALA A 37 5.866 3.901 4.779 1.00 0.23 C ATOM 457 C ALA A 37 6.673 2.638 4.471 1.00 0.23 C ATOM 458 O ALA A 37 7.763 2.712 3.905 1.00 0.26 O ATOM 459 CB ALA A 37 5.895 4.194 6.272 1.00 0.28 C ATOM 0 H ALA A 37 3.795 3.720 5.054 1.00 0.17 H new ATOM 0 HA ALA A 37 6.330 4.727 4.241 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.929 4.276 6.607 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.375 5.131 6.469 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.402 3.385 6.811 1.00 0.28 H new ATOM 465 N ALA A 38 6.159 1.485 4.898 1.00 0.24 N ATOM 466 CA ALA A 38 6.869 0.217 4.719 1.00 0.28 C ATOM 467 C ALA A 38 6.853 -0.423 3.313 1.00 0.26 C ATOM 468 O ALA A 38 7.915 -0.769 2.795 1.00 0.28 O ATOM 469 CB ALA A 38 6.345 -0.791 5.729 1.00 0.34 C ATOM 0 H ALA A 38 5.258 1.402 5.368 1.00 0.24 H new ATOM 0 HA ALA A 38 7.915 0.480 4.873 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.869 -1.739 5.603 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.513 -0.416 6.738 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.277 -0.943 5.571 1.00 0.34 H new ATOM 475 N PHE A 39 5.671 -0.681 2.728 1.00 0.24 N ATOM 476 CA PHE A 39 5.636 -1.395 1.437 1.00 0.26 C ATOM 477 C PHE A 39 5.972 -0.571 0.189 1.00 0.23 C ATOM 478 O PHE A 39 6.776 -1.018 -0.627 1.00 0.28 O ATOM 479 CB PHE A 39 4.347 -2.217 1.250 1.00 0.28 C ATOM 480 CG PHE A 39 3.135 -1.507 0.716 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.109 -1.042 -0.589 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.995 -1.376 1.491 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.974 -0.444 -1.104 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.855 -0.787 0.977 1.00 0.26 C ATOM 485 CZ PHE A 39 0.846 -0.318 -0.320 1.00 0.23 C ATOM 0 H PHE A 39 4.761 -0.419 3.108 1.00 0.24 H new ATOM 0 HA PHE A 39 6.476 -2.085 1.523 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.573 -3.046 0.579 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.083 -2.651 2.215 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.986 -1.148 -1.211 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.997 -1.738 2.508 1.00 0.26 H new ATOM 0 HE1 PHE A 39 1.970 -0.076 -2.119 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.029 -0.694 1.591 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.042 0.147 -0.721 1.00 0.23 H new ATOM 495 N ILE A 40 5.361 0.596 -0.005 1.00 0.21 N ATOM 496 CA ILE A 40 5.652 1.364 -1.218 1.00 0.23 C ATOM 497 C ILE A 40 7.089 1.855 -1.247 1.00 0.28 C ATOM 498 O ILE A 40 7.666 2.047 -2.316 1.00 0.38 O ATOM 499 CB ILE A 40 4.715 2.573 -1.431 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.958 3.642 -0.376 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.267 2.134 -1.426 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.230 5.013 -0.948 1.00 0.26 C ATOM 0 H ILE A 40 4.687 1.020 0.633 1.00 0.21 H new ATOM 0 HA ILE A 40 5.481 0.659 -2.031 1.00 0.23 H new ATOM 0 HB ILE A 40 4.938 3.006 -2.406 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.088 3.698 0.278 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.804 3.343 0.243 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.624 3.001 -1.578 1.00 0.29 H new ATOM 0 HG22 ILE A 40 3.102 1.415 -2.228 1.00 0.29 H new ATOM 0 HG23 ILE A 40 3.031 1.670 -0.468 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.393 5.721 -0.135 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.118 4.974 -1.579 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.376 5.335 -1.543 1.00 0.26 H new ATOM 514 N LYS A 41 7.655 2.087 -0.079 1.00 0.28 N ATOM 515 CA LYS A 41 9.018 2.583 0.000 1.00 0.38 C ATOM 516 C LYS A 41 10.049 1.498 -0.303 1.00 0.43 C ATOM 517 O LYS A 41 11.164 1.797 -0.732 1.00 0.51 O ATOM 518 CB LYS A 41 9.282 3.196 1.376 1.00 0.50 C ATOM 519 CG LYS A 41 8.436 4.427 1.663 1.00 0.79 C ATOM 520 CD LYS A 41 8.881 5.610 0.822 1.00 0.72 C ATOM 521 CE LYS A 41 10.155 6.237 1.368 1.00 1.38 C ATOM 522 NZ LYS A 41 9.866 7.306 2.363 1.00 1.63 N ATOM 0 H LYS A 41 7.199 1.942 0.822 1.00 0.28 H new ATOM 0 HA LYS A 41 9.125 3.352 -0.765 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.089 2.445 2.143 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.336 3.464 1.450 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.388 4.207 1.459 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.508 4.682 2.720 1.00 0.79 H new ATOM 0 HD2 LYS A 41 9.046 5.285 -0.205 1.00 0.72 H new ATOM 0 HD3 LYS A 41 8.088 6.358 0.797 1.00 0.72 H new ATOM 0 HE2 LYS A 41 10.769 5.465 1.832 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.736 6.654 0.545 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.760 7.708 2.711 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 9.302 8.055 1.914 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 9.334 6.903 3.161 1.00 1.63 H new