USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 165 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -7.66! C(o=-7.7!,f=-4.1!) USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.201) USER MOD Single : A 30 ASN : amide:sc= -6.17! K(o=-6.2!,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.000 -2.734 -0.083 1.00 0.00 N ATOM 2 CA GLY A 16 -12.368 -1.650 -1.038 1.00 0.00 C ATOM 3 C GLY A 16 -11.152 -1.277 -1.879 1.00 0.00 C ATOM 4 O GLY A 16 -10.015 -1.557 -1.499 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.182 -1.980 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.728 -0.777 -0.493 1.00 0.00 H new ATOM 7 N PHE A 17 -11.399 -0.645 -3.022 1.00 0.00 N ATOM 8 CA PHE A 17 -10.314 -0.241 -3.909 1.00 0.00 C ATOM 9 C PHE A 17 -9.373 0.727 -3.203 1.00 0.00 C ATOM 10 O PHE A 17 -8.177 0.763 -3.491 1.00 0.00 O ATOM 11 CB PHE A 17 -10.878 0.423 -5.165 1.00 0.00 C ATOM 12 CG PHE A 17 -9.763 0.629 -6.163 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.275 -0.457 -6.902 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.215 1.904 -6.349 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.239 -0.267 -7.825 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.180 2.094 -7.274 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.693 1.007 -8.012 1.00 0.00 C ATOM 0 H PHE A 17 -12.333 -0.403 -3.354 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.756 -1.134 -4.191 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.660 -0.199 -5.599 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.336 1.379 -4.911 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.698 -1.441 -6.760 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.590 2.741 -5.779 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.862 -1.105 -8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.758 3.078 -7.418 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.896 1.153 -8.726 1.00 0.00 H new ATOM 27 N LYS A 18 -9.914 1.504 -2.268 1.00 0.00 N ATOM 28 CA LYS A 18 -9.100 2.455 -1.526 1.00 0.00 C ATOM 29 C LYS A 18 -8.243 1.705 -0.521 1.00 0.00 C ATOM 30 O LYS A 18 -7.073 2.028 -0.311 1.00 0.00 O ATOM 31 CB LYS A 18 -9.991 3.460 -0.794 1.00 0.00 C ATOM 32 CG LYS A 18 -10.691 4.368 -1.811 1.00 0.00 C ATOM 33 CD LYS A 18 -11.290 5.587 -1.094 1.00 0.00 C ATOM 34 CE LYS A 18 -10.240 6.696 -0.989 1.00 0.00 C ATOM 35 NZ LYS A 18 -10.841 7.889 -0.331 1.00 0.00 N ATOM 0 H LYS A 18 -10.901 1.493 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.461 2.997 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.732 2.933 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.392 4.060 -0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.981 4.694 -2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.477 3.815 -2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.161 5.949 -1.640 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.633 5.303 -0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.382 6.345 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.874 6.960 -1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.128 8.642 -0.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.647 8.227 -0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.169 7.632 0.622 1.00 0.00 H new ATOM 49 N ARG A 19 -8.833 0.684 0.086 1.00 0.00 N ATOM 50 CA ARG A 19 -8.115 -0.125 1.053 1.00 0.00 C ATOM 51 C ARG A 19 -6.883 -0.728 0.394 1.00 0.00 C ATOM 52 O ARG A 19 -5.832 -0.868 1.019 1.00 0.00 O ATOM 53 CB ARG A 19 -9.020 -1.243 1.582 1.00 0.00 C ATOM 54 CG ARG A 19 -10.335 -0.647 2.117 1.00 0.00 C ATOM 55 CD ARG A 19 -10.418 -0.845 3.632 1.00 0.00 C ATOM 56 NE ARG A 19 -10.506 -2.265 3.951 1.00 0.00 N ATOM 57 CZ ARG A 19 -10.280 -2.709 5.182 1.00 0.00 C ATOM 58 NH1 ARG A 19 -9.974 -1.869 6.133 1.00 0.00 N ATOM 59 NH2 ARG A 19 -10.363 -3.986 5.441 1.00 0.00 N ATOM 0 H ARG A 19 -9.800 0.400 -0.074 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.809 0.504 1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.232 -1.958 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.510 -1.790 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.387 0.415 1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.185 -1.126 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.540 -0.411 4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.289 -0.322 4.027 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.746 -2.930 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.908 -0.871 5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.800 -2.210 7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.601 -4.643 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.189 -4.327 6.387 1.00 0.00 H new ATOM 73 N ILE A 20 -7.027 -1.081 -0.880 1.00 0.00 N ATOM 74 CA ILE A 20 -5.941 -1.664 -1.636 1.00 0.00 C ATOM 75 C ILE A 20 -4.854 -0.623 -1.901 1.00 0.00 C ATOM 76 O ILE A 20 -3.666 -0.936 -1.860 1.00 0.00 O ATOM 77 CB ILE A 20 -6.498 -2.201 -2.955 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.061 -3.611 -2.742 1.00 0.00 C ATOM 79 CG2 ILE A 20 -5.396 -2.246 -4.005 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.003 -3.958 -3.896 1.00 0.00 C ATOM 0 H ILE A 20 -7.894 -0.970 -1.406 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.492 -2.478 -1.066 1.00 0.00 H new ATOM 0 HB ILE A 20 -7.294 -1.541 -3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.248 -4.336 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.595 -3.662 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.801 -2.630 -4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.004 -1.242 -4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.593 -2.899 -3.662 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.406 -4.960 -3.748 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.822 -3.239 -3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.454 -3.923 -4.837 1.00 0.00 H new ATOM 92 N VAL A 21 -5.264 0.615 -2.168 1.00 0.00 N ATOM 93 CA VAL A 21 -4.300 1.677 -2.433 1.00 0.00 C ATOM 94 C VAL A 21 -3.280 1.739 -1.306 1.00 0.00 C ATOM 95 O VAL A 21 -2.100 2.006 -1.534 1.00 0.00 O ATOM 96 CB VAL A 21 -5.019 3.025 -2.562 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.991 4.161 -2.556 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.804 3.056 -3.875 1.00 0.00 C ATOM 0 H VAL A 21 -6.242 0.904 -2.206 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.786 1.463 -3.370 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.702 3.153 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.505 5.118 -2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.430 4.139 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.305 4.036 -3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.317 4.013 -3.970 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.118 2.927 -4.712 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.537 2.250 -3.880 1.00 0.00 H new ATOM 108 N GLN A 22 -3.741 1.471 -0.090 1.00 0.00 N ATOM 109 CA GLN A 22 -2.857 1.478 1.066 1.00 0.00 C ATOM 110 C GLN A 22 -1.942 0.253 1.018 1.00 0.00 C ATOM 111 O GLN A 22 -0.824 0.270 1.529 1.00 0.00 O ATOM 112 CB GLN A 22 -3.695 1.509 2.359 1.00 0.00 C ATOM 113 CG GLN A 22 -3.761 0.121 3.010 1.00 0.00 C ATOM 114 CD GLN A 22 -2.491 -0.138 3.805 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.401 -1.125 4.534 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.499 0.699 3.706 1.00 0.00 N ATOM 0 H GLN A 22 -4.714 1.248 0.119 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.230 2.369 1.051 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.261 2.222 3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.703 1.856 2.134 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.630 0.058 3.665 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.883 -0.644 2.244 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.579 1.516 3.100 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.641 0.538 4.234 1.00 0.00 H new ATOM 125 N ARG A 23 -2.432 -0.811 0.392 1.00 0.00 N ATOM 126 CA ARG A 23 -1.660 -2.041 0.273 1.00 0.00 C ATOM 127 C ARG A 23 -0.361 -1.790 -0.480 1.00 0.00 C ATOM 128 O ARG A 23 0.650 -2.439 -0.212 1.00 0.00 O ATOM 129 CB ARG A 23 -2.491 -3.108 -0.445 1.00 0.00 C ATOM 130 CG ARG A 23 -1.902 -4.496 -0.180 1.00 0.00 C ATOM 131 CD ARG A 23 -2.824 -5.572 -0.771 1.00 0.00 C ATOM 132 NE ARG A 23 -3.578 -6.226 0.293 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.649 -6.966 0.023 1.00 0.00 C ATOM 134 NH1 ARG A 23 -5.043 -7.117 -1.211 1.00 0.00 N ATOM 135 NH2 ARG A 23 -5.305 -7.541 0.993 1.00 0.00 N ATOM 0 H ARG A 23 -3.356 -0.847 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.411 -2.395 1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.524 -3.070 -0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.506 -2.909 -1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.909 -4.571 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.785 -4.653 0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.509 -5.121 -1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.233 -6.309 -1.315 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.278 -6.114 1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.529 -6.667 -1.969 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.865 -7.685 -1.418 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.996 -7.423 1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.127 -8.109 0.787 1.00 0.00 H new ATOM 149 N ILE A 24 -0.377 -0.841 -1.412 1.00 0.00 N ATOM 150 CA ILE A 24 0.826 -0.533 -2.159 1.00 0.00 C ATOM 151 C ILE A 24 1.782 0.260 -1.282 1.00 0.00 C ATOM 152 O ILE A 24 2.997 0.081 -1.350 1.00 0.00 O ATOM 153 CB ILE A 24 0.508 0.273 -3.414 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.420 -0.530 -4.329 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.816 0.558 -4.144 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.810 -0.631 -3.701 1.00 0.00 C ATOM 0 H ILE A 24 -1.195 -0.285 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 24 1.286 -1.474 -2.461 1.00 0.00 H new ATOM 0 HB ILE A 24 0.013 1.205 -3.141 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.487 -0.050 -5.305 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.011 -1.527 -4.491 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.611 1.134 -5.046 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.480 1.127 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.294 -0.383 -4.416 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.465 -1.204 -4.357 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.737 -1.131 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.220 0.369 -3.562 1.00 0.00 H new ATOM 168 N LYS A 25 1.227 1.129 -0.445 1.00 0.00 N ATOM 169 CA LYS A 25 2.053 1.930 0.451 1.00 0.00 C ATOM 170 C LYS A 25 3.052 1.014 1.142 1.00 0.00 C ATOM 171 O LYS A 25 4.172 1.409 1.460 1.00 0.00 O ATOM 172 CB LYS A 25 1.182 2.656 1.494 1.00 0.00 C ATOM 173 CG LYS A 25 0.949 4.111 1.069 1.00 0.00 C ATOM 174 CD LYS A 25 0.042 4.150 -0.167 1.00 0.00 C ATOM 175 CE LYS A 25 0.293 5.441 -0.950 1.00 0.00 C ATOM 176 NZ LYS A 25 0.005 6.615 -0.078 1.00 0.00 N ATOM 0 H LYS A 25 0.224 1.296 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 25 2.583 2.688 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.226 2.143 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.669 2.628 2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.491 4.670 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.902 4.592 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.237 3.285 -0.801 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.004 4.094 0.135 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.327 5.475 -1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.340 5.470 -1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.091 7.468 -0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.880 6.452 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.785 6.745 0.598 1.00 0.00 H new ATOM 190 N ASP A 26 2.631 -0.222 1.356 1.00 0.00 N ATOM 191 CA ASP A 26 3.483 -1.211 1.987 1.00 0.00 C ATOM 192 C ASP A 26 4.558 -1.664 1.004 1.00 0.00 C ATOM 193 O ASP A 26 5.684 -1.986 1.395 1.00 0.00 O ATOM 194 CB ASP A 26 2.642 -2.413 2.409 1.00 0.00 C ATOM 195 CG ASP A 26 3.465 -3.347 3.291 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.647 -3.092 3.448 1.00 0.00 O ATOM 197 OD2 ASP A 26 2.900 -4.304 3.794 1.00 0.00 O ATOM 0 H ASP A 26 1.704 -0.562 1.101 1.00 0.00 H new ATOM 0 HA ASP A 26 3.957 -0.771 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.758 -2.076 2.950 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.291 -2.949 1.527 1.00 0.00 H new ATOM 202 N PHE A 27 4.203 -1.679 -0.279 1.00 0.00 N ATOM 203 CA PHE A 27 5.141 -2.093 -1.312 1.00 0.00 C ATOM 204 C PHE A 27 6.238 -1.051 -1.478 1.00 0.00 C ATOM 205 O PHE A 27 7.416 -1.388 -1.590 1.00 0.00 O ATOM 206 CB PHE A 27 4.398 -2.305 -2.640 1.00 0.00 C ATOM 207 CG PHE A 27 5.076 -1.537 -3.750 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.903 -0.153 -3.849 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.877 -2.207 -4.678 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.526 0.562 -4.870 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.500 -1.493 -5.701 1.00 0.00 C ATOM 212 CZ PHE A 27 6.326 -0.107 -5.800 1.00 0.00 C ATOM 0 H PHE A 27 3.281 -1.411 -0.623 1.00 0.00 H new ATOM 0 HA PHE A 27 5.602 -3.034 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.374 -3.367 -2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.363 -1.977 -2.542 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.284 0.364 -3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.013 -3.276 -4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.391 1.631 -4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.119 -2.011 -6.419 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.809 0.444 -6.594 1.00 0.00 H new ATOM 222 N LEU A 28 5.843 0.217 -1.501 1.00 0.00 N ATOM 223 CA LEU A 28 6.805 1.289 -1.663 1.00 0.00 C ATOM 224 C LEU A 28 7.639 1.434 -0.404 1.00 0.00 C ATOM 225 O LEU A 28 8.802 1.830 -0.463 1.00 0.00 O ATOM 226 CB LEU A 28 6.107 2.607 -2.031 1.00 0.00 C ATOM 227 CG LEU A 28 5.392 3.191 -0.814 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.392 3.898 0.119 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.339 4.199 -1.290 1.00 0.00 C ATOM 0 H LEU A 28 4.874 0.521 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 28 7.472 1.038 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.840 3.321 -2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.390 2.434 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 28 4.917 2.381 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.861 4.306 0.979 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.140 3.182 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.884 4.707 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.823 4.621 -0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.827 4.998 -1.848 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.618 3.695 -1.933 1.00 0.00 H new ATOM 241 N ARG A 29 7.052 1.079 0.733 1.00 0.00 N ATOM 242 CA ARG A 29 7.769 1.141 1.986 1.00 0.00 C ATOM 243 C ARG A 29 8.936 0.174 1.890 1.00 0.00 C ATOM 244 O ARG A 29 10.021 0.425 2.414 1.00 0.00 O ATOM 245 CB ARG A 29 6.812 0.774 3.136 1.00 0.00 C ATOM 246 CG ARG A 29 7.521 -0.067 4.202 1.00 0.00 C ATOM 247 CD ARG A 29 8.560 0.788 4.932 1.00 0.00 C ATOM 248 NE ARG A 29 7.914 1.589 5.967 1.00 0.00 N ATOM 249 CZ ARG A 29 8.620 2.162 6.936 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.917 2.012 6.974 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.019 2.875 7.848 1.00 0.00 N ATOM 0 H ARG A 29 6.090 0.749 0.806 1.00 0.00 H new ATOM 0 HA ARG A 29 8.150 2.142 2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.419 1.684 3.589 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.960 0.221 2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.793 -0.457 4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.005 -0.926 3.738 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.320 0.147 5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.069 1.440 4.222 1.00 0.00 H new ATOM 0 HE ARG A 29 6.902 1.711 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.387 1.455 6.260 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.460 2.452 7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.006 2.993 7.818 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.562 3.314 8.591 1.00 0.00 H new ATOM 265 N ASN A 30 8.701 -0.931 1.185 1.00 0.00 N ATOM 266 CA ASN A 30 9.739 -1.928 0.992 1.00 0.00 C ATOM 267 C ASN A 30 10.776 -1.421 -0.006 1.00 0.00 C ATOM 268 O ASN A 30 11.977 -1.452 0.265 1.00 0.00 O ATOM 269 CB ASN A 30 9.140 -3.235 0.471 1.00 0.00 C ATOM 270 CG ASN A 30 7.903 -3.611 1.275 1.00 0.00 C ATOM 271 OD1 ASN A 30 7.924 -3.579 2.505 1.00 0.00 O ATOM 272 ND2 ASN A 30 6.818 -3.968 0.646 1.00 0.00 N ATOM 0 H ASN A 30 7.808 -1.153 0.744 1.00 0.00 H new ATOM 0 HA ASN A 30 10.216 -2.111 1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.878 -3.128 -0.582 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.880 -4.033 0.536 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.983 -4.222 1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.804 -3.993 -0.374 1.00 0.00 H new ATOM 279 N LEU A 31 10.306 -0.958 -1.164 1.00 0.00 N ATOM 280 CA LEU A 31 11.210 -0.451 -2.190 1.00 0.00 C ATOM 281 C LEU A 31 11.962 0.767 -1.674 1.00 0.00 C ATOM 282 O LEU A 31 13.185 0.742 -1.547 1.00 0.00 O ATOM 283 CB LEU A 31 10.430 -0.088 -3.457 1.00 0.00 C ATOM 284 CG LEU A 31 10.358 -1.302 -4.388 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.572 -2.427 -3.711 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.654 -0.902 -5.685 1.00 0.00 C ATOM 0 H LEU A 31 9.317 -0.924 -1.411 1.00 0.00 H new ATOM 0 HA LEU A 31 11.929 -1.233 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.424 0.240 -3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.914 0.745 -3.967 1.00 0.00 H new ATOM 0 HG LEU A 31 11.367 -1.649 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.523 -3.289 -4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.070 -2.712 -2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.562 -2.083 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.601 -1.763 -6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.646 -0.555 -5.460 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.213 -0.102 -6.171 1.00 0.00 H new ATOM 298 N VAL A 32 11.228 1.826 -1.350 1.00 0.00 N ATOM 299 CA VAL A 32 11.864 3.022 -0.823 1.00 0.00 C ATOM 300 C VAL A 32 12.599 2.648 0.452 1.00 0.00 C ATOM 301 O VAL A 32 13.576 3.293 0.832 1.00 0.00 O ATOM 302 CB VAL A 32 10.818 4.108 -0.536 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.245 3.933 0.878 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.473 5.489 -0.650 1.00 0.00 C ATOM 0 H VAL A 32 10.213 1.879 -1.441 1.00 0.00 H new ATOM 0 HA VAL A 32 12.565 3.421 -1.556 1.00 0.00 H new ATOM 0 HB VAL A 32 10.009 4.021 -1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.504 4.709 1.069 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.774 2.954 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.050 4.011 1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.731 6.261 -0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.286 5.567 0.072 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.868 5.622 -1.657 1.00 0.00 H new