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+ -121:sc= -1.15 (180deg=-3.08!) USER MOD Single : A 22 GLN : amide:sc= -5.62! C(o=-5.6!,f=-3.6!) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= -0.575 (180deg=-0.717) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.358 -1.997 -0.413 1.00 0.00 N ATOM 2 CA GLY A 16 -12.503 -0.759 -1.230 1.00 0.00 C ATOM 3 C GLY A 16 -11.242 -0.545 -2.059 1.00 0.00 C ATOM 4 O GLY A 16 -10.167 -1.033 -1.708 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.371 -0.842 -1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.674 0.100 -0.581 1.00 0.00 H new ATOM 7 N PHE A 17 -11.380 0.187 -3.159 1.00 0.00 N ATOM 8 CA PHE A 17 -10.246 0.461 -4.032 1.00 0.00 C ATOM 9 C PHE A 17 -9.149 1.196 -3.268 1.00 0.00 C ATOM 10 O PHE A 17 -7.963 0.972 -3.500 1.00 0.00 O ATOM 11 CB PHE A 17 -10.696 1.308 -5.223 1.00 0.00 C ATOM 12 CG PHE A 17 -9.521 1.556 -6.139 1.00 0.00 C ATOM 13 CD1 PHE A 17 -8.618 2.588 -5.858 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.335 0.753 -7.272 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.530 2.818 -6.708 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.247 0.982 -8.122 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.345 2.016 -7.839 1.00 0.00 C ATOM 0 H PHE A 17 -12.261 0.599 -3.466 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.850 -0.489 -4.392 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.492 0.798 -5.765 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.105 2.256 -4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.761 3.207 -4.985 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.032 -0.043 -7.490 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.834 3.614 -6.491 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.103 0.363 -8.995 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.506 2.194 -8.495 1.00 0.00 H new ATOM 27 N LYS A 18 -9.554 2.067 -2.350 1.00 0.00 N ATOM 28 CA LYS A 18 -8.595 2.820 -1.555 1.00 0.00 C ATOM 29 C LYS A 18 -7.984 1.921 -0.488 1.00 0.00 C ATOM 30 O LYS A 18 -6.816 2.067 -0.123 1.00 0.00 O ATOM 31 CB LYS A 18 -9.286 4.012 -0.891 1.00 0.00 C ATOM 32 CG LYS A 18 -9.714 5.014 -1.967 1.00 0.00 C ATOM 33 CD LYS A 18 -10.377 6.228 -1.307 1.00 0.00 C ATOM 34 CE LYS A 18 -9.361 6.967 -0.428 1.00 0.00 C ATOM 35 NZ LYS A 18 -9.405 6.410 0.955 1.00 0.00 N ATOM 0 H LYS A 18 -10.532 2.267 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.805 3.186 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.155 3.675 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.610 4.490 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.848 5.331 -2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.408 4.542 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.766 6.901 -2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.226 5.906 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.359 6.860 -0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.587 8.033 -0.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.644 7.167 1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.126 5.662 1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.476 6.012 1.199 1.00 0.00 H new ATOM 49 N ARG A 19 -8.785 0.986 0.006 1.00 0.00 N ATOM 50 CA ARG A 19 -8.320 0.060 1.027 1.00 0.00 C ATOM 51 C ARG A 19 -7.136 -0.745 0.504 1.00 0.00 C ATOM 52 O ARG A 19 -6.108 -0.856 1.167 1.00 0.00 O ATOM 53 CB ARG A 19 -9.461 -0.886 1.430 1.00 0.00 C ATOM 54 CG ARG A 19 -9.367 -1.213 2.926 1.00 0.00 C ATOM 55 CD ARG A 19 -8.066 -1.973 3.217 1.00 0.00 C ATOM 56 NE ARG A 19 -8.292 -3.024 4.208 1.00 0.00 N ATOM 57 CZ ARG A 19 -9.046 -2.829 5.288 1.00 0.00 C ATOM 58 NH1 ARG A 19 -9.552 -1.653 5.540 1.00 0.00 N ATOM 59 NH2 ARG A 19 -9.262 -3.817 6.114 1.00 0.00 N ATOM 0 H ARG A 19 -9.754 0.850 -0.282 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.001 0.627 1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.423 -0.423 1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.408 -1.804 0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.399 -0.293 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.224 -1.814 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.681 -2.411 2.296 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.308 -1.280 3.581 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.858 -3.936 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.371 -0.874 4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.128 -1.513 6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.854 -4.734 5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.839 -3.672 6.943 1.00 0.00 H new ATOM 73 N ILE A 20 -7.291 -1.305 -0.691 1.00 0.00 N ATOM 74 CA ILE A 20 -6.227 -2.098 -1.294 1.00 0.00 C ATOM 75 C ILE A 20 -5.030 -1.220 -1.650 1.00 0.00 C ATOM 76 O ILE A 20 -3.880 -1.650 -1.550 1.00 0.00 O ATOM 77 CB ILE A 20 -6.743 -2.800 -2.551 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.389 -1.773 -3.480 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.782 -3.853 -2.159 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.936 -2.484 -4.718 1.00 0.00 C ATOM 0 H ILE A 20 -8.136 -1.225 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.906 -2.845 -0.568 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.910 -3.283 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.193 -1.252 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.658 -1.020 -3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.149 -4.353 -3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.324 -4.587 -1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.614 -3.370 -1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.398 -1.754 -5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.121 -2.985 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.680 -3.221 -4.415 1.00 0.00 H new ATOM 92 N VAL A 21 -5.303 0.017 -2.057 1.00 0.00 N ATOM 93 CA VAL A 21 -4.228 0.935 -2.411 1.00 0.00 C ATOM 94 C VAL A 21 -3.226 1.014 -1.264 1.00 0.00 C ATOM 95 O VAL A 21 -2.029 1.201 -1.482 1.00 0.00 O ATOM 96 CB VAL A 21 -4.798 2.328 -2.711 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.685 3.378 -2.624 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.401 2.343 -4.122 1.00 0.00 C ATOM 0 H VAL A 21 -6.244 0.401 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.723 0.567 -3.304 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.571 2.561 -1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.097 4.364 -2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.258 3.373 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.907 3.145 -3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.806 3.333 -4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.627 2.103 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.199 1.604 -4.184 1.00 0.00 H new ATOM 108 N GLN A 22 -3.727 0.860 -0.043 1.00 0.00 N ATOM 109 CA GLN A 22 -2.869 0.905 1.134 1.00 0.00 C ATOM 110 C GLN A 22 -1.847 -0.231 1.088 1.00 0.00 C ATOM 111 O GLN A 22 -0.748 -0.115 1.630 1.00 0.00 O ATOM 112 CB GLN A 22 -3.723 0.818 2.412 1.00 0.00 C ATOM 113 CG GLN A 22 -3.997 -0.647 2.789 1.00 0.00 C ATOM 114 CD GLN A 22 -2.913 -1.163 3.728 1.00 0.00 C ATOM 115 OE1 GLN A 22 -3.137 -2.119 4.470 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.747 -0.585 3.739 1.00 0.00 N ATOM 0 H GLN A 22 -4.715 0.704 0.156 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.328 1.851 1.143 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.209 1.319 3.232 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.667 1.341 2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.972 -0.730 3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.031 -1.261 1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.565 0.207 3.123 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.016 -0.924 4.364 1.00 0.00 H new ATOM 125 N ARG A 23 -2.216 -1.330 0.432 1.00 0.00 N ATOM 126 CA ARG A 23 -1.322 -2.478 0.319 1.00 0.00 C ATOM 127 C ARG A 23 -0.083 -2.112 -0.482 1.00 0.00 C ATOM 128 O ARG A 23 1.015 -2.583 -0.186 1.00 0.00 O ATOM 129 CB ARG A 23 -2.041 -3.653 -0.351 1.00 0.00 C ATOM 130 CG ARG A 23 -3.302 -4.008 0.438 1.00 0.00 C ATOM 131 CD ARG A 23 -4.096 -5.071 -0.325 1.00 0.00 C ATOM 132 NE ARG A 23 -5.126 -5.644 0.532 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.128 -6.355 0.025 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.198 -6.555 -1.264 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.038 -6.856 0.813 1.00 0.00 N ATOM 0 H ARG A 23 -3.120 -1.448 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.020 -2.773 1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.304 -3.393 -1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.377 -4.516 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.033 -4.379 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.914 -3.118 0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.554 -4.628 -1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.425 -5.856 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.077 -5.497 1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.484 -6.166 -1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.966 -7.100 -1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.981 -6.702 1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.806 -7.401 0.423 1.00 0.00 H new ATOM 149 N ILE A 24 -0.250 -1.260 -1.489 1.00 0.00 N ATOM 150 CA ILE A 24 0.886 -0.850 -2.289 1.00 0.00 C ATOM 151 C ILE A 24 1.724 0.132 -1.499 1.00 0.00 C ATOM 152 O ILE A 24 2.948 0.078 -1.517 1.00 0.00 O ATOM 153 CB ILE A 24 0.447 -0.183 -3.590 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.297 -1.192 -4.468 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.691 0.312 -4.323 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.580 -1.638 -3.766 1.00 0.00 C ATOM 0 H ILE A 24 -1.143 -0.850 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 24 1.462 -1.742 -2.536 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.219 0.652 -3.372 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.536 -0.743 -5.432 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.339 -2.055 -4.667 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.397 0.792 -5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.221 1.030 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.345 -0.532 -4.540 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.107 -2.356 -4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.330 -2.104 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.218 -0.772 -3.590 1.00 0.00 H new ATOM 168 N LYS A 25 1.054 1.022 -0.784 1.00 0.00 N ATOM 169 CA LYS A 25 1.752 1.997 0.017 1.00 0.00 C ATOM 170 C LYS A 25 2.816 1.280 0.832 1.00 0.00 C ATOM 171 O LYS A 25 3.878 1.823 1.121 1.00 0.00 O ATOM 172 CB LYS A 25 0.757 2.721 0.924 1.00 0.00 C ATOM 173 CG LYS A 25 1.512 3.595 1.923 1.00 0.00 C ATOM 174 CD LYS A 25 1.663 2.840 3.244 1.00 0.00 C ATOM 175 CE LYS A 25 2.773 3.485 4.079 1.00 0.00 C ATOM 176 NZ LYS A 25 3.129 2.582 5.211 1.00 0.00 N ATOM 0 H LYS A 25 0.037 1.084 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 25 2.233 2.742 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.084 3.335 0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.140 1.996 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.493 3.856 1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.975 4.529 2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.722 2.858 3.795 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.900 1.794 3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.649 3.671 3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.442 4.451 4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.990 2.933 5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.348 2.561 5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.298 1.622 4.849 1.00 0.00 H new ATOM 190 N ASP A 26 2.510 0.040 1.179 1.00 0.00 N ATOM 191 CA ASP A 26 3.427 -0.792 1.941 1.00 0.00 C ATOM 192 C ASP A 26 4.574 -1.252 1.050 1.00 0.00 C ATOM 193 O ASP A 26 5.668 -1.548 1.531 1.00 0.00 O ATOM 194 CB ASP A 26 2.676 -2.009 2.471 1.00 0.00 C ATOM 195 CG ASP A 26 3.485 -2.690 3.569 1.00 0.00 C ATOM 196 OD1 ASP A 26 3.978 -1.989 4.437 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.600 -3.904 3.525 1.00 0.00 O ATOM 0 H ASP A 26 1.628 -0.415 0.943 1.00 0.00 H new ATOM 0 HA ASP A 26 3.832 -0.216 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.705 -1.705 2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.488 -2.711 1.659 1.00 0.00 H new ATOM 202 N PHE A 27 4.319 -1.307 -0.255 1.00 0.00 N ATOM 203 CA PHE A 27 5.345 -1.729 -1.198 1.00 0.00 C ATOM 204 C PHE A 27 6.430 -0.668 -1.275 1.00 0.00 C ATOM 205 O PHE A 27 7.614 -0.978 -1.202 1.00 0.00 O ATOM 206 CB PHE A 27 4.732 -1.980 -2.590 1.00 0.00 C ATOM 207 CG PHE A 27 5.295 -1.010 -3.611 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.850 0.318 -3.644 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.259 -1.442 -4.529 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.363 1.211 -4.584 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.773 -0.546 -5.474 1.00 0.00 C ATOM 212 CZ PHE A 27 6.325 0.781 -5.502 1.00 0.00 C ATOM 0 H PHE A 27 3.422 -1.068 -0.677 1.00 0.00 H new ATOM 0 HA PHE A 27 5.785 -2.664 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.937 -3.004 -2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.648 -1.873 -2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.105 0.652 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.606 -2.465 -4.508 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.017 2.234 -4.603 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.517 -0.879 -6.183 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.722 1.471 -6.232 1.00 0.00 H new ATOM 222 N LEU A 28 6.017 0.586 -1.417 1.00 0.00 N ATOM 223 CA LEU A 28 6.972 1.676 -1.500 1.00 0.00 C ATOM 224 C LEU A 28 7.805 1.726 -0.226 1.00 0.00 C ATOM 225 O LEU A 28 8.975 2.105 -0.250 1.00 0.00 O ATOM 226 CB LEU A 28 6.243 3.011 -1.740 1.00 0.00 C ATOM 227 CG LEU A 28 5.856 3.654 -0.400 1.00 0.00 C ATOM 228 CD1 LEU A 28 7.049 4.428 0.191 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.678 4.615 -0.604 1.00 0.00 C ATOM 0 H LEU A 28 5.038 0.868 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 28 7.640 1.506 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.885 3.688 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.350 2.843 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 28 5.568 2.863 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.757 4.877 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.882 3.744 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.354 5.212 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.408 5.068 0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.964 5.396 -1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.824 4.065 -0.999 1.00 0.00 H new ATOM 241 N ARG A 29 7.199 1.308 0.880 1.00 0.00 N ATOM 242 CA ARG A 29 7.897 1.275 2.151 1.00 0.00 C ATOM 243 C ARG A 29 8.999 0.239 2.045 1.00 0.00 C ATOM 244 O ARG A 29 10.097 0.408 2.575 1.00 0.00 O ATOM 245 CB ARG A 29 6.918 0.899 3.271 1.00 0.00 C ATOM 246 CG ARG A 29 6.334 2.168 3.902 1.00 0.00 C ATOM 247 CD ARG A 29 7.268 2.674 5.004 1.00 0.00 C ATOM 248 NE ARG A 29 7.143 1.841 6.195 1.00 0.00 N ATOM 249 CZ ARG A 29 8.059 1.878 7.158 1.00 0.00 C ATOM 250 NH1 ARG A 29 9.092 2.666 7.046 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.925 1.123 8.215 1.00 0.00 N ATOM 0 H ARG A 29 6.231 0.990 0.918 1.00 0.00 H new ATOM 0 HA ARG A 29 8.320 2.252 2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.116 0.279 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.430 0.308 4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.204 2.937 3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.348 1.959 4.316 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.299 2.662 4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.027 3.708 5.248 1.00 0.00 H new ATOM 0 HE ARG A 29 6.340 1.220 6.291 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.197 3.254 6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.794 2.694 7.785 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.118 0.505 8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.627 1.151 8.954 1.00 0.00 H new ATOM 265 N ASN A 30 8.685 -0.827 1.322 1.00 0.00 N ATOM 266 CA ASN A 30 9.633 -1.903 1.094 1.00 0.00 C ATOM 267 C ASN A 30 10.477 -1.586 -0.138 1.00 0.00 C ATOM 268 O ASN A 30 11.660 -1.922 -0.202 1.00 0.00 O ATOM 269 CB ASN A 30 8.879 -3.222 0.892 1.00 0.00 C ATOM 270 CG ASN A 30 9.750 -4.229 0.148 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.630 -4.850 0.743 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.554 -4.428 -1.127 1.00 0.00 N ATOM 0 H ASN A 30 7.776 -0.968 0.882 1.00 0.00 H new ATOM 0 HA ASN A 30 10.288 -2.001 1.959 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.585 -3.631 1.859 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.962 -3.041 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.131 -5.100 -1.633 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.824 -3.912 -1.617 1.00 0.00 H new ATOM 279 N LEU A 31 9.850 -0.932 -1.113 1.00 0.00 N ATOM 280 CA LEU A 31 10.525 -0.561 -2.343 1.00 0.00 C ATOM 281 C LEU A 31 11.595 0.482 -2.054 1.00 0.00 C ATOM 282 O LEU A 31 12.785 0.239 -2.254 1.00 0.00 O ATOM 283 CB LEU A 31 9.494 0.013 -3.326 1.00 0.00 C ATOM 284 CG LEU A 31 9.939 -0.215 -4.767 1.00 0.00 C ATOM 285 CD1 LEU A 31 11.361 0.303 -4.927 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.876 -1.711 -5.111 1.00 0.00 C ATOM 0 H LEU A 31 8.871 -0.649 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 31 10.999 -1.441 -2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.525 -0.458 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.365 1.080 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 31 9.275 0.319 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.692 0.146 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.389 1.368 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.022 -0.233 -4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.196 -1.861 -6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.534 -2.266 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.853 -2.069 -4.993 1.00 0.00 H new ATOM 298 N VAL A 32 11.164 1.639 -1.563 1.00 0.00 N ATOM 299 CA VAL A 32 12.101 2.699 -1.229 1.00 0.00 C ATOM 300 C VAL A 32 13.120 2.152 -0.245 1.00 0.00 C ATOM 301 O VAL A 32 14.241 2.650 -0.152 1.00 0.00 O ATOM 302 CB VAL A 32 11.352 3.887 -0.613 1.00 0.00 C ATOM 303 CG1 VAL A 32 11.142 3.655 0.888 1.00 0.00 C ATOM 304 CG2 VAL A 32 12.163 5.169 -0.822 1.00 0.00 C ATOM 0 H VAL A 32 10.184 1.863 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 32 12.608 3.045 -2.130 1.00 0.00 H new ATOM 0 HB VAL A 32 10.381 3.985 -1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.609 4.504 1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.558 2.747 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 32 12.110 3.549 1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.630 6.013 -0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 32 13.136 5.066 -0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.301 5.342 -1.889 1.00 0.00 H new