USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 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 :FLIP amide:sc= -3.57! C(o=-5.3!,f=-3.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.13 F(o=-0.66,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.239 -1.598 0.001 1.00 0.00 N ATOM 2 CA GLY A 16 -12.608 -1.138 -1.368 1.00 0.00 C ATOM 3 C GLY A 16 -11.343 -0.887 -2.180 1.00 0.00 C ATOM 4 O GLY A 16 -10.262 -1.358 -1.825 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.226 -1.889 -1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.201 -0.226 -1.309 1.00 0.00 H new ATOM 7 N PHE A 17 -11.484 -0.142 -3.271 1.00 0.00 N ATOM 8 CA PHE A 17 -10.347 0.168 -4.128 1.00 0.00 C ATOM 9 C PHE A 17 -9.313 0.994 -3.369 1.00 0.00 C ATOM 10 O PHE A 17 -8.114 0.885 -3.616 1.00 0.00 O ATOM 11 CB PHE A 17 -10.820 0.945 -5.359 1.00 0.00 C ATOM 12 CG PHE A 17 -9.650 1.187 -6.281 1.00 0.00 C ATOM 13 CD1 PHE A 17 -8.865 2.336 -6.129 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.350 0.263 -7.290 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.781 2.561 -6.984 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.266 0.489 -8.146 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.480 1.637 -7.993 1.00 0.00 C ATOM 0 H PHE A 17 -12.370 0.256 -3.581 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.886 -0.768 -4.443 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.597 0.385 -5.879 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.260 1.895 -5.056 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.096 3.049 -5.351 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.955 -0.624 -7.407 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.176 3.448 -6.866 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.036 -0.223 -8.925 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.642 1.810 -8.652 1.00 0.00 H new ATOM 27 N LYS A 18 -9.787 1.818 -2.440 1.00 0.00 N ATOM 28 CA LYS A 18 -8.898 2.653 -1.645 1.00 0.00 C ATOM 29 C LYS A 18 -8.206 1.821 -0.574 1.00 0.00 C ATOM 30 O LYS A 18 -7.027 2.019 -0.275 1.00 0.00 O ATOM 31 CB LYS A 18 -9.697 3.781 -0.984 1.00 0.00 C ATOM 32 CG LYS A 18 -10.430 4.602 -2.060 1.00 0.00 C ATOM 33 CD LYS A 18 -9.897 6.039 -2.072 1.00 0.00 C ATOM 34 CE LYS A 18 -10.341 6.774 -0.800 1.00 0.00 C ATOM 35 NZ LYS A 18 -9.188 7.532 -0.240 1.00 0.00 N ATOM 0 H LYS A 18 -10.777 1.924 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.141 3.082 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.416 3.364 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.029 4.426 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.288 4.144 -3.039 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.502 4.604 -1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.809 6.032 -2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.265 6.565 -2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.162 7.454 -1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.713 6.060 -0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.486 8.031 0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.418 6.872 -0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.853 8.223 -0.941 1.00 0.00 H new ATOM 49 N ARG A 19 -8.951 0.890 0.005 1.00 0.00 N ATOM 50 CA ARG A 19 -8.405 0.036 1.047 1.00 0.00 C ATOM 51 C ARG A 19 -7.189 -0.726 0.535 1.00 0.00 C ATOM 52 O ARG A 19 -6.197 -0.873 1.245 1.00 0.00 O ATOM 53 CB ARG A 19 -9.470 -0.951 1.531 1.00 0.00 C ATOM 54 CG ARG A 19 -10.565 -0.198 2.302 1.00 0.00 C ATOM 55 CD ARG A 19 -10.147 -0.006 3.765 1.00 0.00 C ATOM 56 NE ARG A 19 -9.664 -1.264 4.346 1.00 0.00 N ATOM 57 CZ ARG A 19 -10.345 -2.405 4.247 1.00 0.00 C ATOM 58 NH1 ARG A 19 -11.550 -2.416 3.751 1.00 0.00 N ATOM 59 NH2 ARG A 19 -9.819 -3.513 4.694 1.00 0.00 N ATOM 0 H ARG A 19 -9.927 0.708 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.096 0.667 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.906 -1.475 0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.015 -1.706 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.745 0.771 1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.501 -0.754 2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.365 0.751 3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.994 0.364 4.343 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.774 -1.265 4.844 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.979 -1.546 3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.064 -3.294 3.679 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.891 -3.503 5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.336 -4.389 4.621 1.00 0.00 H new ATOM 73 N ILE A 20 -7.270 -1.207 -0.701 1.00 0.00 N ATOM 74 CA ILE A 20 -6.161 -1.951 -1.288 1.00 0.00 C ATOM 75 C ILE A 20 -5.011 -1.012 -1.648 1.00 0.00 C ATOM 76 O ILE A 20 -3.840 -1.381 -1.545 1.00 0.00 O ATOM 77 CB ILE A 20 -6.625 -2.709 -2.532 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.351 -1.751 -3.477 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.577 -3.833 -2.118 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.807 -2.514 -4.721 1.00 0.00 C ATOM 0 H ILE A 20 -8.081 -1.097 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.806 -2.669 -0.549 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.759 -3.132 -3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.210 -1.307 -2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.690 -0.932 -3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.908 -4.374 -3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.060 -4.519 -1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.442 -3.408 -1.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.325 -1.833 -5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.939 -2.936 -5.227 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.483 -3.317 -4.428 1.00 0.00 H new ATOM 92 N VAL A 21 -5.347 0.208 -2.060 1.00 0.00 N ATOM 93 CA VAL A 21 -4.318 1.178 -2.416 1.00 0.00 C ATOM 94 C VAL A 21 -3.320 1.293 -1.270 1.00 0.00 C ATOM 95 O VAL A 21 -2.136 1.554 -1.482 1.00 0.00 O ATOM 96 CB VAL A 21 -4.950 2.546 -2.706 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.884 3.643 -2.621 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.559 2.540 -4.113 1.00 0.00 C ATOM 0 H VAL A 21 -6.306 0.543 -2.154 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.802 0.842 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.728 2.742 -1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.341 4.611 -2.828 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.451 3.653 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.101 3.447 -3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.008 3.512 -4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.778 2.338 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.324 1.766 -4.175 1.00 0.00 H new ATOM 108 N GLN A 22 -3.814 1.089 -0.053 1.00 0.00 N ATOM 109 CA GLN A 22 -2.966 1.160 1.129 1.00 0.00 C ATOM 110 C GLN A 22 -1.926 0.034 1.116 1.00 0.00 C ATOM 111 O GLN A 22 -0.844 0.170 1.684 1.00 0.00 O ATOM 112 CB GLN A 22 -3.838 1.082 2.397 1.00 0.00 C ATOM 113 CG GLN A 22 -4.076 -0.380 2.810 1.00 0.00 C ATOM 114 CD GLN A 22 -2.998 -0.832 3.787 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.847 -0.224 3.796 1.00 0.00 O flip ATOM 116 NE2 GLN A 22 -3.213 -1.763 4.564 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.792 0.874 0.139 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.431 2.110 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.352 1.620 3.211 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.794 1.573 2.217 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.059 -0.480 3.270 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.070 -1.020 1.928 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.116 -2.237 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.488 -2.060 5.217 1.00 0.00 H new ATOM 125 N ARG A 23 -2.266 -1.078 0.467 1.00 0.00 N ATOM 126 CA ARG A 23 -1.355 -2.219 0.392 1.00 0.00 C ATOM 127 C ARG A 23 -0.100 -1.871 -0.393 1.00 0.00 C ATOM 128 O ARG A 23 0.976 -2.399 -0.114 1.00 0.00 O ATOM 129 CB ARG A 23 -2.048 -3.414 -0.267 1.00 0.00 C ATOM 130 CG ARG A 23 -3.260 -3.836 0.566 1.00 0.00 C ATOM 131 CD ARG A 23 -4.014 -4.957 -0.157 1.00 0.00 C ATOM 132 NE ARG A 23 -4.900 -5.648 0.771 1.00 0.00 N ATOM 133 CZ ARG A 23 -5.881 -6.430 0.332 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.069 -6.585 -0.949 1.00 0.00 N ATOM 135 NH2 ARG A 23 -6.657 -7.044 1.185 1.00 0.00 N ATOM 0 H ARG A 23 -3.157 -1.213 -0.011 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.070 -2.479 1.411 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.363 -3.151 -1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.350 -4.246 -0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.937 -4.177 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.920 -2.983 0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.592 -4.542 -0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.304 -5.663 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.765 -5.529 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.463 -6.106 -1.615 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.822 -7.185 -1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.510 -6.923 2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.410 -7.644 0.849 1.00 0.00 H new ATOM 149 N ILE A 24 -0.227 -0.984 -1.371 1.00 0.00 N ATOM 150 CA ILE A 24 0.927 -0.604 -2.159 1.00 0.00 C ATOM 151 C ILE A 24 1.863 0.236 -1.313 1.00 0.00 C ATOM 152 O ILE A 24 3.079 0.104 -1.395 1.00 0.00 O ATOM 153 CB ILE A 24 0.522 0.186 -3.398 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.337 -0.690 -4.314 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.789 0.602 -4.140 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.649 -1.042 -3.611 1.00 0.00 C ATOM 0 H ILE A 24 -1.100 -0.525 -1.631 1.00 0.00 H new ATOM 0 HA ILE A 24 1.428 -1.516 -2.485 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.053 1.065 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.543 -0.165 -5.247 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.203 -1.601 -4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.519 1.169 -5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.406 1.221 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.348 -0.287 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.257 -1.665 -4.266 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.434 -1.585 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.192 -0.127 -3.374 1.00 0.00 H new ATOM 168 N LYS A 25 1.286 1.093 -0.485 1.00 0.00 N ATOM 169 CA LYS A 25 2.099 1.932 0.379 1.00 0.00 C ATOM 170 C LYS A 25 3.128 1.062 1.079 1.00 0.00 C ATOM 171 O LYS A 25 4.245 1.487 1.362 1.00 0.00 O ATOM 172 CB LYS A 25 1.232 2.659 1.407 1.00 0.00 C ATOM 173 CG LYS A 25 0.710 3.963 0.801 1.00 0.00 C ATOM 174 CD LYS A 25 -0.043 4.760 1.870 1.00 0.00 C ATOM 175 CE LYS A 25 0.022 6.256 1.545 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.342 7.043 2.757 1.00 0.00 N ATOM 0 H LYS A 25 0.279 1.224 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 25 2.602 2.688 -0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.398 2.026 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.813 2.869 2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.540 4.552 0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.050 3.747 -0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.082 4.433 1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.393 4.572 2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.025 6.524 1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.659 6.491 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.298 8.059 2.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.307 6.795 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.325 6.826 3.525 1.00 0.00 H new ATOM 190 N ASP A 26 2.734 -0.172 1.336 1.00 0.00 N ATOM 191 CA ASP A 26 3.616 -1.129 1.976 1.00 0.00 C ATOM 192 C ASP A 26 4.697 -1.564 0.991 1.00 0.00 C ATOM 193 O ASP A 26 5.797 -1.952 1.385 1.00 0.00 O ATOM 194 CB ASP A 26 2.807 -2.346 2.416 1.00 0.00 C ATOM 195 CG ASP A 26 3.623 -3.197 3.381 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.817 -3.326 3.163 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.044 -3.708 4.326 1.00 0.00 O ATOM 0 H ASP A 26 1.808 -0.535 1.111 1.00 0.00 H new ATOM 0 HA ASP A 26 4.084 -0.669 2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.883 -2.024 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.525 -2.939 1.546 1.00 0.00 H new ATOM 202 N PHE A 27 4.369 -1.489 -0.299 1.00 0.00 N ATOM 203 CA PHE A 27 5.313 -1.872 -1.342 1.00 0.00 C ATOM 204 C PHE A 27 6.371 -0.787 -1.517 1.00 0.00 C ATOM 205 O PHE A 27 7.557 -1.083 -1.657 1.00 0.00 O ATOM 206 CB PHE A 27 4.563 -2.121 -2.663 1.00 0.00 C ATOM 207 CG PHE A 27 5.163 -1.297 -3.780 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.944 0.084 -3.833 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.939 -1.917 -4.762 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.500 0.845 -4.863 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.495 -1.157 -5.794 1.00 0.00 C ATOM 212 CZ PHE A 27 6.277 0.225 -5.845 1.00 0.00 C ATOM 0 H PHE A 27 3.463 -1.169 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 27 5.814 -2.795 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.609 -3.179 -2.920 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.510 -1.868 -2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.343 0.563 -3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.109 -2.983 -4.724 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.330 1.911 -4.901 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.094 -1.637 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.709 0.811 -6.643 1.00 0.00 H new ATOM 222 N LEU A 28 5.943 0.473 -1.502 1.00 0.00 N ATOM 223 CA LEU A 28 6.888 1.566 -1.650 1.00 0.00 C ATOM 224 C LEU A 28 7.725 1.659 -0.390 1.00 0.00 C ATOM 225 O LEU A 28 8.896 2.027 -0.435 1.00 0.00 O ATOM 226 CB LEU A 28 6.170 2.893 -1.950 1.00 0.00 C ATOM 227 CG LEU A 28 5.412 3.380 -0.714 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.375 4.050 0.281 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.334 4.390 -1.137 1.00 0.00 C ATOM 0 H LEU A 28 4.969 0.755 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 28 7.540 1.368 -2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.896 3.645 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.477 2.759 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 28 4.946 2.521 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.818 4.390 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.134 3.332 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.857 4.903 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.794 4.737 -0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.805 5.240 -1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.637 3.911 -1.825 1.00 0.00 H new ATOM 241 N ARG A 29 7.127 1.271 0.730 1.00 0.00 N ATOM 242 CA ARG A 29 7.836 1.265 1.995 1.00 0.00 C ATOM 243 C ARG A 29 8.887 0.166 1.928 1.00 0.00 C ATOM 244 O ARG A 29 9.945 0.248 2.553 1.00 0.00 O ATOM 245 CB ARG A 29 6.839 1.019 3.144 1.00 0.00 C ATOM 246 CG ARG A 29 7.349 -0.066 4.105 1.00 0.00 C ATOM 247 CD ARG A 29 8.585 0.441 4.854 1.00 0.00 C ATOM 248 NE ARG A 29 8.226 0.759 6.229 1.00 0.00 N ATOM 249 CZ ARG A 29 9.158 0.929 7.161 1.00 0.00 C ATOM 250 NH1 ARG A 29 10.420 0.814 6.851 1.00 0.00 N ATOM 251 NH2 ARG A 29 8.811 1.210 8.388 1.00 0.00 N ATOM 0 H ARG A 29 6.158 0.959 0.784 1.00 0.00 H new ATOM 0 HA ARG A 29 8.322 2.223 2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.678 1.947 3.693 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.875 0.720 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.566 -0.332 4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.596 -0.970 3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.369 -0.316 4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.986 1.325 4.358 1.00 0.00 H new ATOM 0 HE ARG A 29 7.242 0.853 6.481 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.692 0.594 5.893 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.135 0.945 7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.824 1.299 8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.526 1.340 9.103 1.00 0.00 H new ATOM 265 N ASN A 30 8.575 -0.856 1.137 1.00 0.00 N ATOM 266 CA ASN A 30 9.476 -1.979 0.946 1.00 0.00 C ATOM 267 C ASN A 30 10.541 -1.620 -0.085 1.00 0.00 C ATOM 268 O ASN A 30 11.717 -1.939 0.085 1.00 0.00 O ATOM 269 CB ASN A 30 8.684 -3.200 0.468 1.00 0.00 C ATOM 270 CG ASN A 30 9.628 -4.275 -0.058 1.00 0.00 C ATOM 271 OD1 ASN A 30 9.441 -4.760 -1.255 1.00 0.00 O flip ATOM 272 ND2 ASN A 30 10.557 -4.684 0.639 1.00 0.00 N flip ATOM 0 H ASN A 30 7.700 -0.926 0.617 1.00 0.00 H new ATOM 0 HA ASN A 30 9.962 -2.213 1.893 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.090 -3.600 1.289 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.987 -2.905 -0.316 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.700 -4.302 1.574 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.184 -5.405 0.281 1.00 0.00 H new ATOM 279 N LEU A 31 10.116 -0.947 -1.153 1.00 0.00 N ATOM 280 CA LEU A 31 11.042 -0.544 -2.203 1.00 0.00 C ATOM 281 C LEU A 31 11.825 0.691 -1.770 1.00 0.00 C ATOM 282 O LEU A 31 13.050 0.647 -1.653 1.00 0.00 O ATOM 283 CB LEU A 31 10.278 -0.253 -3.501 1.00 0.00 C ATOM 284 CG LEU A 31 10.211 -1.522 -4.356 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.286 -2.542 -3.688 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.668 -1.170 -5.741 1.00 0.00 C ATOM 0 H LEU A 31 9.146 -0.673 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 31 11.742 -1.360 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.271 0.096 -3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.773 0.545 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 31 11.209 -1.950 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.239 -3.445 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.672 -2.791 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.287 -2.118 -3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.619 -2.071 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.670 -0.743 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.328 -0.444 -6.217 1.00 0.00 H new ATOM 298 N VAL A 32 11.116 1.787 -1.518 1.00 0.00 N ATOM 299 CA VAL A 32 11.775 3.011 -1.081 1.00 0.00 C ATOM 300 C VAL A 32 12.669 2.697 0.110 1.00 0.00 C ATOM 301 O VAL A 32 13.668 3.377 0.344 1.00 0.00 O ATOM 302 CB VAL A 32 10.732 4.073 -0.699 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.358 3.945 0.785 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.307 5.471 -0.953 1.00 0.00 C ATOM 0 H VAL A 32 10.102 1.853 -1.607 1.00 0.00 H new ATOM 0 HA VAL A 32 12.381 3.407 -1.896 1.00 0.00 H new ATOM 0 HB VAL A 32 9.840 3.921 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.618 4.704 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.941 2.955 0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.248 4.085 1.398 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.567 6.224 -0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.204 5.611 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.560 5.574 -2.008 1.00 0.00 H new