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= 0.0511 K(o=0.051,f=-2.5!) 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 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -1.94! USER MOD Single : A 32 ASN : amide:sc= -1.01 K(o=-1,f=-4.5!) USER MOD Single : A 34 GLN : amide:sc= -0.0437 X(o=-0.044,f=-0.13) 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 4.525 -5.477 -2.983 1.00 0.58 N ATOM 12 CA LEU A 6 3.363 -5.257 -3.844 1.00 0.44 C ATOM 13 C LEU A 6 2.176 -6.180 -3.541 1.00 0.32 C ATOM 14 O LEU A 6 1.052 -5.709 -3.404 1.00 0.36 O ATOM 15 CB LEU A 6 3.762 -5.399 -5.312 1.00 0.48 C ATOM 16 CG LEU A 6 3.404 -4.197 -6.190 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.907 -3.932 -6.137 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.181 -2.965 -5.745 1.00 0.93 C ATOM 0 HA LEU A 6 3.025 -4.242 -3.634 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.838 -5.565 -5.368 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.281 -6.287 -5.721 1.00 0.48 H new ATOM 0 HG LEU A 6 3.679 -4.424 -7.220 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.667 -3.075 -6.766 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.369 -4.809 -6.498 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.611 -3.722 -5.109 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.916 -2.119 -6.379 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.934 -2.734 -4.709 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.250 -3.159 -5.828 1.00 0.93 H new ATOM 30 N GLN A 7 2.410 -7.488 -3.481 1.00 0.32 N ATOM 31 CA GLN A 7 1.318 -8.444 -3.238 1.00 0.35 C ATOM 32 C GLN A 7 0.811 -8.447 -1.792 1.00 0.28 C ATOM 33 O GLN A 7 -0.391 -8.581 -1.559 1.00 0.29 O ATOM 34 CB GLN A 7 1.715 -9.866 -3.651 1.00 0.53 C ATOM 35 CG GLN A 7 3.163 -10.221 -3.374 1.00 1.27 C ATOM 36 CD GLN A 7 4.010 -10.199 -4.633 1.00 1.82 C ATOM 37 OE1 GLN A 7 4.188 -9.154 -5.258 1.00 2.21 O ATOM 38 NE2 GLN A 7 4.540 -11.358 -5.009 1.00 2.62 N ATOM 0 H GLN A 7 3.331 -7.912 -3.595 1.00 0.32 H new ATOM 0 HA GLN A 7 0.494 -8.100 -3.864 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.074 -10.575 -3.127 1.00 0.53 H new ATOM 0 HB3 GLN A 7 1.522 -9.988 -4.717 1.00 0.53 H new ATOM 0 HG2 GLN A 7 3.575 -9.519 -2.649 1.00 1.27 H new ATOM 0 HG3 GLN A 7 3.212 -11.212 -2.922 1.00 1.27 H new ATOM 0 HE21 GLN A 7 4.366 -12.200 -4.460 1.00 2.62 H new ATOM 0 HE22 GLN A 7 5.121 -11.406 -5.846 1.00 2.62 H new ATOM 47 N ASP A 8 1.714 -8.338 -0.822 1.00 0.32 N ATOM 48 CA ASP A 8 1.317 -8.370 0.588 1.00 0.36 C ATOM 49 C ASP A 8 0.267 -7.303 0.912 1.00 0.28 C ATOM 50 O ASP A 8 -0.639 -7.541 1.709 1.00 0.31 O ATOM 51 CB ASP A 8 2.540 -8.223 1.506 1.00 0.50 C ATOM 52 CG ASP A 8 3.008 -6.787 1.654 1.00 0.56 C ATOM 53 OD1 ASP A 8 3.583 -6.247 0.686 1.00 0.82 O ATOM 54 OD2 ASP A 8 2.799 -6.207 2.735 1.00 1.00 O ATOM 0 H ASP A 8 2.716 -8.228 -0.980 1.00 0.32 H new ATOM 0 HA ASP A 8 0.861 -9.343 0.771 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.297 -8.622 2.491 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.358 -8.826 1.110 1.00 0.50 H new ATOM 59 N LEU A 9 0.393 -6.133 0.297 1.00 0.23 N ATOM 60 CA LEU A 9 -0.552 -5.046 0.539 1.00 0.20 C ATOM 61 C LEU A 9 -1.983 -5.488 0.238 1.00 0.14 C ATOM 62 O LEU A 9 -2.908 -5.178 0.987 1.00 0.18 O ATOM 63 CB LEU A 9 -0.191 -3.822 -0.309 1.00 0.27 C ATOM 64 CG LEU A 9 -0.538 -3.934 -1.794 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.967 -3.483 -2.049 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.438 -3.124 -2.633 1.00 0.34 C ATOM 0 H LEU A 9 1.134 -5.912 -0.368 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.490 -4.776 1.593 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.702 -2.951 0.102 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.879 -3.638 -0.215 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.455 -4.981 -2.086 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.192 -3.571 -3.112 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.653 -4.110 -1.479 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.082 -2.444 -1.739 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.175 -3.216 -3.687 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.390 -2.076 -2.337 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.450 -3.499 -2.477 1.00 0.34 H new ATOM 78 N LEU A 10 -2.166 -6.223 -0.850 1.00 0.14 N ATOM 79 CA LEU A 10 -3.490 -6.698 -1.222 1.00 0.20 C ATOM 80 C LEU A 10 -4.042 -7.633 -0.152 1.00 0.22 C ATOM 81 O LEU A 10 -5.229 -7.600 0.162 1.00 0.26 O ATOM 82 CB LEU A 10 -3.440 -7.415 -2.575 1.00 0.28 C ATOM 83 CG LEU A 10 -2.724 -6.648 -3.688 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.230 -7.604 -4.763 1.00 1.12 C ATOM 85 CD2 LEU A 10 -3.646 -5.598 -4.292 1.00 1.06 C ATOM 0 H LEU A 10 -1.419 -6.502 -1.487 1.00 0.14 H new ATOM 0 HA LEU A 10 -4.152 -5.837 -1.307 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.945 -8.377 -2.441 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -4.460 -7.623 -2.897 1.00 0.28 H new ATOM 0 HG LEU A 10 -1.862 -6.141 -3.255 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -1.723 -7.040 -5.546 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.535 -8.319 -4.323 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -3.077 -8.139 -5.191 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -3.119 -5.062 -5.082 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.528 -6.085 -4.709 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -3.952 -4.894 -3.518 1.00 1.06 H new ATOM 97 N ARG A 11 -3.165 -8.473 0.391 1.00 0.25 N ATOM 98 CA ARG A 11 -3.543 -9.439 1.421 1.00 0.33 C ATOM 99 C ARG A 11 -3.862 -8.773 2.761 1.00 0.32 C ATOM 100 O ARG A 11 -4.800 -9.175 3.452 1.00 0.40 O ATOM 101 CB ARG A 11 -2.422 -10.459 1.613 1.00 0.41 C ATOM 102 CG ARG A 11 -2.540 -11.671 0.705 1.00 1.44 C ATOM 103 CD ARG A 11 -2.313 -11.296 -0.749 1.00 1.98 C ATOM 104 NE ARG A 11 -3.431 -11.698 -1.598 1.00 2.82 N ATOM 105 CZ ARG A 11 -3.437 -11.561 -2.919 1.00 3.50 C ATOM 106 NH1 ARG A 11 -2.394 -11.027 -3.538 1.00 3.77 N ATOM 107 NH2 ARG A 11 -4.488 -11.958 -3.622 1.00 4.28 N ATOM 0 H ARG A 11 -2.179 -8.504 0.132 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.451 -9.935 1.077 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.464 -9.972 1.432 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.419 -10.792 2.651 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.813 -12.425 1.006 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -3.528 -12.117 0.818 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -2.167 -10.219 -0.827 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -1.398 -11.768 -1.107 1.00 1.98 H new ATOM 0 HE ARG A 11 -4.252 -12.106 -1.152 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -1.584 -10.720 -3.000 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -2.401 -10.923 -4.553 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -5.293 -12.369 -3.149 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -4.492 -11.853 -4.637 1.00 4.28 H new ATOM 121 N THR A 12 -3.059 -7.786 3.146 1.00 0.26 N ATOM 122 CA THR A 12 -3.249 -7.107 4.426 1.00 0.29 C ATOM 123 C THR A 12 -4.386 -6.095 4.392 1.00 0.24 C ATOM 124 O THR A 12 -5.222 -6.059 5.295 1.00 0.28 O ATOM 125 CB THR A 12 -1.962 -6.390 4.874 1.00 0.34 C ATOM 126 OG1 THR A 12 -2.098 -5.937 6.226 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.653 -5.205 3.967 1.00 0.30 C ATOM 0 H THR A 12 -2.274 -7.439 2.594 1.00 0.26 H new ATOM 0 HA THR A 12 -3.506 -7.889 5.140 1.00 0.29 H new ATOM 0 HB THR A 12 -1.138 -7.101 4.809 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.275 -5.484 6.503 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.739 -4.716 4.305 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.519 -5.555 2.944 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.479 -4.495 4.002 1.00 0.30 H new ATOM 135 N LEU A 13 -4.405 -5.272 3.361 1.00 0.17 N ATOM 136 CA LEU A 13 -5.432 -4.257 3.226 1.00 0.17 C ATOM 137 C LEU A 13 -6.774 -4.901 2.900 1.00 0.22 C ATOM 138 O LEU A 13 -7.794 -4.542 3.488 1.00 0.24 O ATOM 139 CB LEU A 13 -5.009 -3.250 2.159 1.00 0.18 C ATOM 140 CG LEU A 13 -3.815 -2.373 2.560 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.621 -2.633 1.659 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.188 -0.901 2.526 1.00 0.24 C ATOM 0 H LEU A 13 -3.721 -5.286 2.605 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.552 -3.724 4.169 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.759 -3.789 1.245 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.857 -2.606 1.927 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.539 -2.637 3.581 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.789 -1.999 1.965 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.327 -3.680 1.737 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.888 -2.408 0.627 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.325 -0.300 2.814 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.500 -0.628 1.518 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.007 -0.717 3.222 1.00 0.24 H new ATOM 154 N LYS A 14 -6.748 -5.883 1.987 1.00 0.27 N ATOM 155 CA LYS A 14 -7.946 -6.638 1.577 1.00 0.37 C ATOM 156 C LYS A 14 -9.241 -5.842 1.760 1.00 0.56 C ATOM 157 O LYS A 14 -10.037 -6.139 2.651 1.00 1.58 O ATOM 158 CB LYS A 14 -8.031 -7.940 2.380 1.00 0.44 C ATOM 159 CG LYS A 14 -7.131 -9.044 1.853 1.00 0.66 C ATOM 160 CD LYS A 14 -7.554 -9.493 0.465 1.00 1.50 C ATOM 161 CE LYS A 14 -6.827 -10.760 0.043 1.00 1.77 C ATOM 162 NZ LYS A 14 -7.744 -11.930 -0.021 1.00 2.37 N ATOM 0 H LYS A 14 -5.896 -6.178 1.510 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.844 -6.848 0.512 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.768 -7.734 3.418 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -9.063 -8.292 2.376 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.100 -8.691 1.824 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -7.158 -9.894 2.535 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.630 -9.668 0.450 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.350 -8.699 -0.253 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.366 -10.606 -0.933 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.021 -10.968 0.747 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.210 -12.774 -0.312 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.165 -12.093 0.916 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.499 -11.742 -0.712 1.00 2.37 H new ATOM 176 N SER A 15 -9.438 -4.821 0.932 1.00 0.67 N ATOM 177 CA SER A 15 -10.630 -3.987 1.038 1.00 0.60 C ATOM 178 C SER A 15 -10.776 -3.467 2.467 1.00 0.50 C ATOM 179 O SER A 15 -11.726 -3.808 3.171 1.00 0.60 O ATOM 180 CB SER A 15 -11.877 -4.779 0.639 1.00 0.75 C ATOM 181 OG SER A 15 -11.664 -5.491 -0.567 1.00 1.60 O ATOM 0 H SER A 15 -8.795 -4.553 0.187 1.00 0.67 H new ATOM 0 HA SER A 15 -10.525 -3.141 0.358 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.139 -5.476 1.435 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.721 -4.099 0.520 1.00 0.75 H new ATOM 0 HG SER A 15 -12.475 -5.990 -0.800 1.00 1.60 H new ATOM 187 N PRO A 16 -9.815 -2.640 2.920 1.00 0.41 N ATOM 188 CA PRO A 16 -9.824 -2.084 4.277 1.00 0.50 C ATOM 189 C PRO A 16 -11.058 -1.232 4.555 1.00 0.68 C ATOM 190 O PRO A 16 -11.830 -1.524 5.470 1.00 1.49 O ATOM 191 CB PRO A 16 -8.550 -1.228 4.336 1.00 0.55 C ATOM 192 CG PRO A 16 -7.703 -1.697 3.206 1.00 0.35 C ATOM 193 CD PRO A 16 -8.644 -2.196 2.150 1.00 0.37 C ATOM 0 HA PRO A 16 -9.852 -2.871 5.030 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.784 -0.168 4.237 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -8.037 -1.353 5.289 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.084 -0.886 2.822 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -7.027 -2.489 3.530 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -8.904 -1.411 1.440 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.207 -3.013 1.576 1.00 0.37 H new ATOM 254 N VAL A 25 -6.218 -0.272 -1.240 1.00 0.26 N ATOM 255 CA VAL A 25 -4.928 -0.194 -0.568 1.00 0.18 C ATOM 256 C VAL A 25 -4.504 1.247 -0.291 1.00 0.15 C ATOM 257 O VAL A 25 -3.961 1.550 0.771 1.00 0.18 O ATOM 258 CB VAL A 25 -3.818 -0.918 -1.368 1.00 0.19 C ATOM 259 CG1 VAL A 25 -3.808 -0.465 -2.818 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.445 -0.707 -0.731 1.00 0.23 C ATOM 0 HA VAL A 25 -5.059 -0.701 0.388 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.040 -1.985 -1.343 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.019 -0.989 -3.357 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.771 -0.689 -3.276 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.627 0.609 -2.862 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.688 -1.228 -1.317 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.215 0.358 -0.707 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.451 -1.100 0.286 1.00 0.23 H new ATOM 270 N LEU A 26 -4.734 2.122 -1.254 1.00 0.15 N ATOM 271 CA LEU A 26 -4.354 3.521 -1.123 1.00 0.15 C ATOM 272 C LEU A 26 -5.029 4.195 0.067 1.00 0.15 C ATOM 273 O LEU A 26 -4.517 5.183 0.594 1.00 0.14 O ATOM 274 CB LEU A 26 -4.669 4.280 -2.410 1.00 0.21 C ATOM 275 CG LEU A 26 -3.787 3.911 -3.604 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.461 2.840 -4.449 1.00 1.01 C ATOM 277 CD2 LEU A 26 -3.478 5.141 -4.443 1.00 1.02 C ATOM 0 H LEU A 26 -5.184 1.889 -2.139 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.279 3.547 -0.943 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.711 4.100 -2.676 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.569 5.348 -2.219 1.00 0.21 H new ATOM 0 HG LEU A 26 -2.845 3.512 -3.227 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -3.821 2.588 -5.295 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -4.628 1.950 -3.843 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -5.417 3.214 -4.816 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.850 4.857 -5.287 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -4.408 5.573 -4.812 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.954 5.876 -3.832 1.00 1.02 H new ATOM 289 N ASN A 27 -6.183 3.684 0.478 1.00 0.17 N ATOM 290 CA ASN A 27 -6.908 4.284 1.589 1.00 0.19 C ATOM 291 C ASN A 27 -6.016 4.398 2.822 1.00 0.17 C ATOM 292 O ASN A 27 -5.899 5.474 3.406 1.00 0.18 O ATOM 293 CB ASN A 27 -8.150 3.455 1.923 1.00 0.24 C ATOM 294 CG ASN A 27 -9.281 4.301 2.477 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.837 5.148 1.779 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.629 4.073 3.739 1.00 1.79 N ATOM 0 H ASN A 27 -6.632 2.866 0.065 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.216 5.286 1.289 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.492 2.940 1.025 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -7.886 2.687 2.650 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.384 4.610 4.165 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.141 3.361 4.282 1.00 1.79 H new ATOM 303 N ILE A 28 -5.359 3.306 3.203 1.00 0.16 N ATOM 304 CA ILE A 28 -4.457 3.353 4.349 1.00 0.17 C ATOM 305 C ILE A 28 -3.203 4.135 3.995 1.00 0.14 C ATOM 306 O ILE A 28 -2.658 4.870 4.816 1.00 0.17 O ATOM 307 CB ILE A 28 -4.080 1.957 4.889 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.285 1.012 4.805 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.592 2.075 6.327 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.103 -0.288 5.566 1.00 0.22 C ATOM 0 H ILE A 28 -5.431 2.397 2.747 1.00 0.16 H new ATOM 0 HA ILE A 28 -4.997 3.858 5.149 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.277 1.543 4.279 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.165 1.527 5.190 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.482 0.784 3.758 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.327 1.087 6.704 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.717 2.723 6.362 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.383 2.499 6.946 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -5.998 -0.901 5.458 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.244 -0.826 5.166 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -4.937 -0.072 6.621 1.00 0.22 H new ATOM 322 N LEU A 29 -2.757 3.972 2.751 1.00 0.12 N ATOM 323 CA LEU A 29 -1.573 4.663 2.265 1.00 0.11 C ATOM 324 C LEU A 29 -1.759 6.171 2.337 1.00 0.12 C ATOM 325 O LEU A 29 -0.819 6.905 2.643 1.00 0.14 O ATOM 326 CB LEU A 29 -1.257 4.255 0.825 1.00 0.14 C ATOM 327 CG LEU A 29 -0.968 2.764 0.596 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.170 2.572 -0.681 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.215 2.160 1.770 1.00 0.21 C ATOM 0 H LEU A 29 -3.202 3.365 2.063 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.738 4.378 2.905 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.098 4.543 0.194 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.394 4.828 0.487 1.00 0.14 H new ATOM 0 HG LEU A 29 -1.925 2.251 0.504 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.028 1.511 -0.830 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.739 2.958 -1.527 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.775 3.110 -0.604 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.026 1.104 1.577 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.734 2.681 1.900 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -0.812 2.262 2.676 1.00 0.21 H new ATOM 341 N LYS A 30 -2.976 6.637 2.062 1.00 0.14 N ATOM 342 CA LYS A 30 -3.261 8.066 2.109 1.00 0.19 C ATOM 343 C LYS A 30 -2.832 8.620 3.460 1.00 0.19 C ATOM 344 O LYS A 30 -2.398 9.767 3.567 1.00 0.23 O ATOM 345 CB LYS A 30 -4.751 8.338 1.852 1.00 0.23 C ATOM 346 CG LYS A 30 -5.647 8.107 3.059 1.00 0.25 C ATOM 347 CD LYS A 30 -6.067 9.422 3.698 1.00 0.38 C ATOM 348 CE LYS A 30 -6.732 9.199 5.047 1.00 0.94 C ATOM 349 NZ LYS A 30 -6.346 10.242 6.035 1.00 1.37 N ATOM 0 H LYS A 30 -3.771 6.052 1.807 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.698 8.568 1.322 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.868 9.369 1.520 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.089 7.700 1.036 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.533 7.549 2.755 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.121 7.496 3.793 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.194 10.062 3.823 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -6.754 9.947 3.035 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.815 9.200 4.922 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -6.456 8.216 5.430 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -6.820 10.054 6.941 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -5.315 10.225 6.173 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -6.632 11.177 5.682 1.00 1.37 H new ATOM 363 N SER A 31 -2.915 7.773 4.483 1.00 0.19 N ATOM 364 CA SER A 31 -2.488 8.159 5.814 1.00 0.23 C ATOM 365 C SER A 31 -0.990 8.416 5.772 1.00 0.19 C ATOM 366 O SER A 31 -0.531 9.494 6.152 1.00 0.25 O ATOM 367 CB SER A 31 -2.822 7.064 6.830 1.00 0.29 C ATOM 368 OG SER A 31 -2.401 7.430 8.133 1.00 1.26 O ATOM 0 H SER A 31 -3.273 6.821 4.411 1.00 0.19 H new ATOM 0 HA SER A 31 -3.013 9.062 6.127 1.00 0.23 H new ATOM 0 HB2 SER A 31 -3.896 6.879 6.830 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.339 6.132 6.537 1.00 0.29 H new ATOM 0 HG SER A 31 -2.628 6.714 8.763 1.00 1.26 H new ATOM 374 N ASN A 32 -0.248 7.417 5.252 1.00 0.18 N ATOM 375 CA ASN A 32 1.215 7.488 5.067 1.00 0.25 C ATOM 376 C ASN A 32 2.076 6.816 6.160 1.00 0.20 C ATOM 377 O ASN A 32 3.255 6.563 5.914 1.00 0.20 O ATOM 378 CB ASN A 32 1.692 8.938 4.895 1.00 0.39 C ATOM 379 CG ASN A 32 3.131 9.030 4.428 1.00 1.28 C ATOM 380 OD1 ASN A 32 3.715 8.042 3.980 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.711 10.221 4.533 1.00 1.61 N ATOM 0 H ASN A 32 -0.651 6.531 4.946 1.00 0.18 H new ATOM 0 HA ASN A 32 1.370 6.907 4.158 1.00 0.25 H new ATOM 0 HB2 ASN A 32 1.048 9.445 4.176 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.588 9.465 5.843 1.00 0.39 H new ATOM 0 HD21 ASN A 32 4.679 10.345 4.236 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.188 11.011 4.910 1.00 1.61 H new ATOM 388 N PRO A 33 1.575 6.567 7.389 1.00 0.20 N ATOM 389 CA PRO A 33 2.419 5.998 8.450 1.00 0.21 C ATOM 390 C PRO A 33 2.724 4.492 8.398 1.00 0.17 C ATOM 391 O PRO A 33 3.887 4.099 8.496 1.00 0.21 O ATOM 392 CB PRO A 33 1.614 6.305 9.713 1.00 0.26 C ATOM 393 CG PRO A 33 0.198 6.289 9.260 1.00 0.27 C ATOM 394 CD PRO A 33 0.213 6.866 7.874 1.00 0.25 C ATOM 0 HA PRO A 33 3.416 6.431 8.372 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.792 5.560 10.489 1.00 0.26 H new ATOM 0 HB3 PRO A 33 1.886 7.273 10.133 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.202 5.275 9.259 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.433 6.880 9.924 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.548 6.409 7.241 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.017 7.938 7.884 1.00 0.25 H new ATOM 402 N GLN A 34 1.696 3.647 8.344 1.00 0.16 N ATOM 403 CA GLN A 34 1.932 2.190 8.404 1.00 0.19 C ATOM 404 C GLN A 34 2.340 1.520 7.094 1.00 0.18 C ATOM 405 O GLN A 34 3.452 1.005 6.967 1.00 0.22 O ATOM 406 CB GLN A 34 0.675 1.455 8.937 1.00 0.26 C ATOM 407 CG GLN A 34 -0.503 2.352 9.295 1.00 0.25 C ATOM 408 CD GLN A 34 -1.514 1.667 10.191 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.168 1.136 11.246 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.774 1.676 9.773 1.00 1.35 N ATOM 0 H GLN A 34 0.718 3.925 8.261 1.00 0.16 H new ATOM 0 HA GLN A 34 2.785 2.101 9.077 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.348 0.737 8.184 1.00 0.26 H new ATOM 0 HB3 GLN A 34 0.957 0.883 9.821 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.133 3.248 9.792 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.997 2.677 8.379 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -3.016 2.128 8.891 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.500 1.231 10.334 1.00 1.35 H new ATOM 419 N LEU A 35 1.417 1.487 6.146 1.00 0.17 N ATOM 420 CA LEU A 35 1.650 0.832 4.868 1.00 0.20 C ATOM 421 C LEU A 35 2.520 1.624 3.914 1.00 0.17 C ATOM 422 O LEU A 35 3.502 1.111 3.375 1.00 0.20 O ATOM 423 CB LEU A 35 0.319 0.478 4.238 1.00 0.26 C ATOM 424 CG LEU A 35 -0.411 -0.650 4.963 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.747 -0.929 4.315 1.00 0.83 C ATOM 426 CD2 LEU A 35 0.442 -1.907 4.994 1.00 0.91 C ATOM 0 H LEU A 35 0.493 1.909 6.239 1.00 0.17 H new ATOM 0 HA LEU A 35 2.220 -0.074 5.073 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.316 1.364 4.226 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.482 0.188 3.200 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.592 -0.332 5.990 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.249 -1.736 4.849 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.364 -0.031 4.352 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.594 -1.221 3.276 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -0.096 -2.699 5.515 1.00 0.91 H new ATOM 0 HD22 LEU A 35 0.658 -2.225 3.974 1.00 0.91 H new ATOM 0 HD23 LEU A 35 1.377 -1.700 5.515 1.00 0.91 H new ATOM 438 N MET A 36 2.132 2.865 3.680 1.00 0.14 N ATOM 439 CA MET A 36 2.854 3.715 2.757 1.00 0.16 C ATOM 440 C MET A 36 4.301 3.853 3.164 1.00 0.16 C ATOM 441 O MET A 36 5.182 3.996 2.330 1.00 0.21 O ATOM 442 CB MET A 36 2.222 5.094 2.689 1.00 0.20 C ATOM 443 CG MET A 36 2.626 5.871 1.456 1.00 0.48 C ATOM 444 SD MET A 36 1.588 7.311 1.165 1.00 1.10 S ATOM 445 CE MET A 36 1.954 7.599 -0.559 1.00 0.65 C ATOM 0 H MET A 36 1.322 3.304 4.117 1.00 0.14 H new ATOM 0 HA MET A 36 2.804 3.245 1.775 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.137 4.991 2.707 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.504 5.660 3.577 1.00 0.20 H new ATOM 0 HG2 MET A 36 3.663 6.191 1.558 1.00 0.48 H new ATOM 0 HG3 MET A 36 2.579 5.214 0.587 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.392 8.464 -0.911 1.00 0.65 H new ATOM 0 HE2 MET A 36 3.021 7.787 -0.678 1.00 0.65 H new ATOM 0 HE3 MET A 36 1.673 6.722 -1.142 1.00 0.65 H new ATOM 455 N ALA A 37 4.561 3.836 4.448 1.00 0.17 N ATOM 456 CA ALA A 37 5.927 3.981 4.893 1.00 0.23 C ATOM 457 C ALA A 37 6.772 2.755 4.530 1.00 0.23 C ATOM 458 O ALA A 37 7.845 2.887 3.942 1.00 0.26 O ATOM 459 CB ALA A 37 5.971 4.226 6.394 1.00 0.28 C ATOM 0 H ALA A 37 3.867 3.726 5.187 1.00 0.17 H new ATOM 0 HA ALA A 37 6.353 4.842 4.379 1.00 0.23 H new ATOM 0 HB1 ALA A 37 7.007 4.333 6.715 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.422 5.137 6.630 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.516 3.383 6.914 1.00 0.28 H new ATOM 465 N ALA A 38 6.313 1.569 4.933 1.00 0.24 N ATOM 466 CA ALA A 38 7.072 0.338 4.697 1.00 0.28 C ATOM 467 C ALA A 38 7.040 -0.278 3.281 1.00 0.26 C ATOM 468 O ALA A 38 8.100 -0.566 2.726 1.00 0.28 O ATOM 469 CB ALA A 38 6.634 -0.713 5.705 1.00 0.34 C ATOM 0 H ALA A 38 5.427 1.434 5.420 1.00 0.24 H new ATOM 0 HA ALA A 38 8.109 0.652 4.814 1.00 0.28 H new ATOM 0 HB1 ALA A 38 7.193 -1.633 5.537 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.826 -0.351 6.715 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.568 -0.909 5.586 1.00 0.34 H new ATOM 475 N PHE A 39 5.852 -0.592 2.732 1.00 0.24 N ATOM 476 CA PHE A 39 5.811 -1.300 1.436 1.00 0.26 C ATOM 477 C PHE A 39 6.057 -0.462 0.174 1.00 0.23 C ATOM 478 O PHE A 39 6.845 -0.873 -0.679 1.00 0.28 O ATOM 479 CB PHE A 39 4.553 -2.175 1.285 1.00 0.28 C ATOM 480 CG PHE A 39 3.304 -1.520 0.763 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.277 -0.978 -0.511 1.00 0.25 C ATOM 482 CD2 PHE A 39 2.187 -1.376 1.571 1.00 0.26 C ATOM 483 CE1 PHE A 39 2.154 -0.320 -0.975 1.00 0.27 C ATOM 484 CE2 PHE A 39 1.065 -0.711 1.113 1.00 0.26 C ATOM 485 CZ PHE A 39 0.950 -0.436 -0.240 1.00 0.23 C ATOM 0 H PHE A 39 4.943 -0.379 3.143 1.00 0.24 H new ATOM 0 HA PHE A 39 6.691 -1.940 1.496 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.799 -3.004 0.622 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.324 -2.604 2.260 1.00 0.28 H new ATOM 0 HD1 PHE A 39 4.143 -1.071 -1.149 1.00 0.25 H new ATOM 0 HD2 PHE A 39 2.193 -1.788 2.569 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.194 0.270 -1.879 1.00 0.27 H new ATOM 0 HE2 PHE A 39 0.289 -0.410 1.801 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.014 -0.316 -0.712 1.00 0.23 H new ATOM 495 N ILE A 40 5.374 0.668 0.002 1.00 0.21 N ATOM 496 CA ILE A 40 5.558 1.443 -1.228 1.00 0.23 C ATOM 497 C ILE A 40 6.990 1.931 -1.404 1.00 0.28 C ATOM 498 O ILE A 40 7.507 1.947 -2.519 1.00 0.38 O ATOM 499 CB ILE A 40 4.595 2.644 -1.349 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.852 3.660 -0.251 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.156 2.177 -1.312 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.323 4.997 -0.765 1.00 0.26 C ATOM 0 H ILE A 40 4.710 1.059 0.671 1.00 0.21 H new ATOM 0 HA ILE A 40 5.322 0.739 -2.026 1.00 0.23 H new ATOM 0 HB ILE A 40 4.778 3.128 -2.308 1.00 0.22 H new ATOM 0 HG12 ILE A 40 3.936 3.803 0.322 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.599 3.260 0.435 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.492 3.037 -1.398 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.974 1.493 -2.141 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.964 1.664 -0.370 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.486 5.673 0.075 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.256 4.868 -1.314 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.568 5.419 -1.428 1.00 0.26 H new ATOM 514 N LYS A 41 7.636 2.334 -0.322 1.00 0.28 N ATOM 515 CA LYS A 41 9.002 2.814 -0.410 1.00 0.38 C ATOM 516 C LYS A 41 9.985 1.660 -0.587 1.00 0.43 C ATOM 517 O LYS A 41 11.074 1.838 -1.132 1.00 0.51 O ATOM 518 CB LYS A 41 9.357 3.653 0.816 1.00 0.50 C ATOM 519 CG LYS A 41 8.968 5.113 0.663 1.00 0.79 C ATOM 520 CD LYS A 41 8.356 5.671 1.934 1.00 0.72 C ATOM 521 CE LYS A 41 9.349 5.663 3.085 1.00 1.38 C ATOM 522 NZ LYS A 41 9.621 7.037 3.595 1.00 1.63 N ATOM 0 H LYS A 41 7.240 2.338 0.618 1.00 0.28 H new ATOM 0 HA LYS A 41 9.079 3.449 -1.293 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.857 3.238 1.691 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.429 3.585 0.999 1.00 0.50 H new ATOM 0 HG2 LYS A 41 9.849 5.698 0.397 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.258 5.216 -0.157 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.013 6.690 1.756 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.480 5.082 2.205 1.00 0.72 H new ATOM 0 HE2 LYS A 41 8.961 5.046 3.895 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.283 5.207 2.756 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.303 6.988 4.379 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.016 7.620 2.829 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 8.735 7.464 3.933 1.00 1.63 H new