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+ -149:sc= -0.257 (180deg=-1.43!) USER MOD Single : A 22 GLN : amide:sc= -6.67! C(o=-6.7!,f=-4.4!) USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.91 (180deg=-1.27) USER MOD Single : A 30 ASN : amide:sc= -1.15 K(o=-1.2,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.310 -1.037 -0.714 1.00 0.00 N ATOM 2 CA GLY A 16 -12.337 -0.011 -1.795 1.00 0.00 C ATOM 3 C GLY A 16 -10.972 0.054 -2.470 1.00 0.00 C ATOM 4 O GLY A 16 -9.995 -0.503 -1.970 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.105 -0.260 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.596 0.963 -1.380 1.00 0.00 H new ATOM 7 N PHE A 17 -10.914 0.738 -3.608 1.00 0.00 N ATOM 8 CA PHE A 17 -9.663 0.871 -4.345 1.00 0.00 C ATOM 9 C PHE A 17 -8.584 1.494 -3.464 1.00 0.00 C ATOM 10 O PHE A 17 -7.414 1.129 -3.550 1.00 0.00 O ATOM 11 CB PHE A 17 -9.881 1.740 -5.586 1.00 0.00 C ATOM 12 CG PHE A 17 -8.559 1.977 -6.278 1.00 0.00 C ATOM 13 CD1 PHE A 17 -7.729 3.026 -5.863 1.00 0.00 C ATOM 14 CD2 PHE A 17 -8.164 1.148 -7.334 1.00 0.00 C ATOM 15 CE1 PHE A 17 -6.505 3.246 -6.504 1.00 0.00 C ATOM 16 CE2 PHE A 17 -6.939 1.368 -7.976 1.00 0.00 C ATOM 17 CZ PHE A 17 -6.110 2.417 -7.561 1.00 0.00 C ATOM 0 H PHE A 17 -11.712 1.206 -4.037 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.334 -0.122 -4.650 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.577 1.250 -6.267 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.330 2.692 -5.302 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.034 3.665 -5.048 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.804 0.339 -7.654 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.865 4.055 -6.184 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.634 0.729 -8.791 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.165 2.587 -8.056 1.00 0.00 H new ATOM 27 N LYS A 18 -8.987 2.434 -2.613 1.00 0.00 N ATOM 28 CA LYS A 18 -8.044 3.093 -1.721 1.00 0.00 C ATOM 29 C LYS A 18 -7.674 2.168 -0.571 1.00 0.00 C ATOM 30 O LYS A 18 -6.537 2.166 -0.097 1.00 0.00 O ATOM 31 CB LYS A 18 -8.661 4.379 -1.168 1.00 0.00 C ATOM 32 CG LYS A 18 -8.677 5.449 -2.264 1.00 0.00 C ATOM 33 CD LYS A 18 -9.209 6.770 -1.695 1.00 0.00 C ATOM 34 CE LYS A 18 -10.740 6.776 -1.743 1.00 0.00 C ATOM 35 NZ LYS A 18 -11.195 6.612 -3.153 1.00 0.00 N ATOM 0 H LYS A 18 -9.952 2.753 -2.524 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.143 3.338 -2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.675 4.187 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.088 4.730 -0.310 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.671 5.592 -2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.303 5.122 -3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.868 6.898 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.815 7.609 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.137 5.970 -1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.123 7.710 -1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.097 7.112 -3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.481 7.009 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.325 5.601 -3.361 1.00 0.00 H new ATOM 49 N ARG A 19 -8.646 1.383 -0.126 1.00 0.00 N ATOM 50 CA ARG A 19 -8.421 0.454 0.972 1.00 0.00 C ATOM 51 C ARG A 19 -7.331 -0.548 0.604 1.00 0.00 C ATOM 52 O ARG A 19 -6.429 -0.815 1.396 1.00 0.00 O ATOM 53 CB ARG A 19 -9.728 -0.287 1.304 1.00 0.00 C ATOM 54 CG ARG A 19 -10.027 -0.189 2.805 1.00 0.00 C ATOM 55 CD ARG A 19 -10.634 1.180 3.122 1.00 0.00 C ATOM 56 NE ARG A 19 -12.033 1.219 2.714 1.00 0.00 N ATOM 57 CZ ARG A 19 -12.853 2.166 3.157 1.00 0.00 C ATOM 58 NH1 ARG A 19 -12.410 3.084 3.971 1.00 0.00 N ATOM 59 NH2 ARG A 19 -14.101 2.178 2.777 1.00 0.00 N ATOM 0 H ARG A 19 -9.592 1.371 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.096 1.016 1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.552 0.141 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.646 -1.333 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.716 -0.980 3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.111 -0.333 3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.554 1.383 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.076 1.961 2.606 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.389 0.506 2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.434 3.075 4.267 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.040 3.811 4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.447 1.460 2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.731 2.905 3.117 1.00 0.00 H new ATOM 73 N ILE A 20 -7.420 -1.097 -0.602 1.00 0.00 N ATOM 74 CA ILE A 20 -6.433 -2.065 -1.060 1.00 0.00 C ATOM 75 C ILE A 20 -5.102 -1.377 -1.349 1.00 0.00 C ATOM 76 O ILE A 20 -4.036 -1.952 -1.130 1.00 0.00 O ATOM 77 CB ILE A 20 -6.934 -2.777 -2.314 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.232 -1.747 -3.402 1.00 0.00 C ATOM 79 CG2 ILE A 20 -8.214 -3.550 -1.986 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.731 -2.469 -4.652 1.00 0.00 C ATOM 0 H ILE A 20 -8.159 -0.890 -1.274 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.281 -2.801 -0.270 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.169 -3.469 -2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.983 -1.038 -3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.334 -1.173 -3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.572 -4.058 -2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.006 -4.286 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.977 -2.857 -1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.946 -1.739 -5.433 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.965 -3.161 -5.003 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.639 -3.023 -4.414 1.00 0.00 H new ATOM 92 N VAL A 21 -5.164 -0.139 -1.832 1.00 0.00 N ATOM 93 CA VAL A 21 -3.945 0.601 -2.128 1.00 0.00 C ATOM 94 C VAL A 21 -3.046 0.589 -0.899 1.00 0.00 C ATOM 95 O VAL A 21 -1.820 0.589 -1.012 1.00 0.00 O ATOM 96 CB VAL A 21 -4.280 2.045 -2.524 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.034 2.925 -2.382 1.00 0.00 C ATOM 98 CG2 VAL A 21 -4.765 2.078 -3.981 1.00 0.00 C ATOM 0 H VAL A 21 -6.030 0.364 -2.023 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.429 0.129 -2.964 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.065 2.423 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.278 3.949 -2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.691 2.906 -1.348 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.246 2.547 -3.033 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.003 3.104 -4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.981 1.695 -4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.656 1.458 -4.082 1.00 0.00 H new ATOM 108 N GLN A 22 -3.668 0.562 0.275 1.00 0.00 N ATOM 109 CA GLN A 22 -2.914 0.529 1.519 1.00 0.00 C ATOM 110 C GLN A 22 -1.908 -0.620 1.480 1.00 0.00 C ATOM 111 O GLN A 22 -0.851 -0.557 2.108 1.00 0.00 O ATOM 112 CB GLN A 22 -3.872 0.373 2.711 1.00 0.00 C ATOM 113 CG GLN A 22 -4.262 -1.100 2.895 1.00 0.00 C ATOM 114 CD GLN A 22 -3.246 -1.812 3.777 1.00 0.00 C ATOM 115 OE1 GLN A 22 -3.499 -2.921 4.249 1.00 0.00 O ATOM 116 NE2 GLN A 22 -2.105 -1.240 4.031 1.00 0.00 N ATOM 0 H GLN A 22 -4.682 0.562 0.389 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.370 1.466 1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.397 0.746 3.618 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.766 0.975 2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.253 -1.167 3.344 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.318 -1.592 1.924 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.897 -0.321 3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.419 -1.710 4.622 1.00 0.00 H new ATOM 125 N ARG A 23 -2.242 -1.665 0.724 1.00 0.00 N ATOM 126 CA ARG A 23 -1.359 -2.821 0.594 1.00 0.00 C ATOM 127 C ARG A 23 -0.139 -2.459 -0.234 1.00 0.00 C ATOM 128 O ARG A 23 0.990 -2.771 0.146 1.00 0.00 O ATOM 129 CB ARG A 23 -2.099 -3.987 -0.072 1.00 0.00 C ATOM 130 CG ARG A 23 -3.239 -4.472 0.830 1.00 0.00 C ATOM 131 CD ARG A 23 -4.298 -5.184 -0.018 1.00 0.00 C ATOM 132 NE ARG A 23 -5.363 -5.697 0.836 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.526 -6.086 0.326 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.727 -6.024 -0.962 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.466 -6.534 1.112 1.00 0.00 N ATOM 0 H ARG A 23 -3.112 -1.734 0.196 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.041 -3.123 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.497 -3.672 -1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.405 -4.805 -0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.851 -5.150 1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.686 -3.627 1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.712 -4.493 -0.753 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.840 -6.003 -0.573 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.212 -5.758 1.843 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.991 -5.677 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.620 -6.323 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.308 -6.586 2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.359 -6.833 0.720 1.00 0.00 H new ATOM 149 N ILE A 24 -0.359 -1.789 -1.360 1.00 0.00 N ATOM 150 CA ILE A 24 0.752 -1.393 -2.198 1.00 0.00 C ATOM 151 C ILE A 24 1.524 -0.295 -1.501 1.00 0.00 C ATOM 152 O ILE A 24 2.744 -0.224 -1.584 1.00 0.00 O ATOM 153 CB ILE A 24 0.270 -0.879 -3.552 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.383 -2.017 -4.339 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.475 -0.348 -4.330 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.609 -2.528 -3.581 1.00 0.00 C ATOM 0 H ILE A 24 -1.280 -1.516 -1.703 1.00 0.00 H new ATOM 0 HA ILE A 24 1.385 -2.264 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.462 -0.085 -3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.675 -1.667 -5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.331 -2.828 -4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.146 0.023 -5.301 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.941 0.463 -3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.198 -1.151 -4.474 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.073 -3.339 -4.143 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.304 -2.894 -2.601 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.325 -1.716 -3.458 1.00 0.00 H new ATOM 168 N LYS A 25 0.798 0.551 -0.790 1.00 0.00 N ATOM 169 CA LYS A 25 1.419 1.630 -0.065 1.00 0.00 C ATOM 170 C LYS A 25 2.579 1.069 0.740 1.00 0.00 C ATOM 171 O LYS A 25 3.589 1.732 0.954 1.00 0.00 O ATOM 172 CB LYS A 25 0.385 2.286 0.847 1.00 0.00 C ATOM 173 CG LYS A 25 1.068 3.307 1.752 1.00 0.00 C ATOM 174 CD LYS A 25 1.362 2.664 3.107 1.00 0.00 C ATOM 175 CE LYS A 25 2.441 3.470 3.834 1.00 0.00 C ATOM 176 NZ LYS A 25 2.915 2.708 5.023 1.00 0.00 N ATOM 0 H LYS A 25 -0.217 0.507 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 25 1.798 2.387 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.384 2.774 0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.114 1.528 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.993 3.655 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.429 4.180 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.454 2.628 3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.694 1.635 2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.275 3.671 3.161 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.042 4.436 4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.823 3.099 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.213 2.784 5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.041 1.708 4.767 1.00 0.00 H new ATOM 190 N ASP A 26 2.419 -0.175 1.167 1.00 0.00 N ATOM 191 CA ASP A 26 3.449 -0.858 1.931 1.00 0.00 C ATOM 192 C ASP A 26 4.581 -1.289 1.005 1.00 0.00 C ATOM 193 O ASP A 26 5.726 -1.437 1.431 1.00 0.00 O ATOM 194 CB ASP A 26 2.844 -2.086 2.602 1.00 0.00 C ATOM 195 CG ASP A 26 3.785 -2.613 3.679 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.777 -1.954 3.946 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.501 -3.668 4.222 1.00 0.00 O ATOM 0 H ASP A 26 1.582 -0.732 0.996 1.00 0.00 H new ATOM 0 HA ASP A 26 3.846 -0.182 2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.881 -1.831 3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.659 -2.862 1.859 1.00 0.00 H new ATOM 202 N PHE A 27 4.249 -1.489 -0.269 1.00 0.00 N ATOM 203 CA PHE A 27 5.247 -1.901 -1.251 1.00 0.00 C ATOM 204 C PHE A 27 6.244 -0.775 -1.480 1.00 0.00 C ATOM 205 O PHE A 27 7.442 -1.012 -1.635 1.00 0.00 O ATOM 206 CB PHE A 27 4.565 -2.284 -2.580 1.00 0.00 C ATOM 207 CG PHE A 27 5.064 -1.394 -3.699 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.690 -0.043 -3.747 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.907 -1.916 -4.683 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.160 0.781 -4.770 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.376 -1.091 -5.707 1.00 0.00 C ATOM 212 CZ PHE A 27 6.004 0.258 -5.752 1.00 0.00 C ATOM 0 H PHE A 27 3.307 -1.374 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 27 5.777 -2.773 -0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.772 -3.328 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.484 -2.187 -2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.035 0.361 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.196 -2.956 -4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.872 1.821 -4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.028 -1.495 -6.467 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.369 0.893 -6.545 1.00 0.00 H new ATOM 222 N LEU A 28 5.744 0.454 -1.507 1.00 0.00 N ATOM 223 CA LEU A 28 6.608 1.597 -1.723 1.00 0.00 C ATOM 224 C LEU A 28 7.473 1.806 -0.490 1.00 0.00 C ATOM 225 O LEU A 28 8.618 2.245 -0.585 1.00 0.00 O ATOM 226 CB LEU A 28 5.774 2.848 -2.046 1.00 0.00 C ATOM 227 CG LEU A 28 5.309 3.516 -0.748 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.412 4.431 -0.184 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.046 4.345 -1.011 1.00 0.00 C ATOM 0 H LEU A 28 4.757 0.679 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 28 7.258 1.412 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.367 3.549 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.911 2.573 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 28 5.090 2.736 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.063 4.896 0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.304 3.840 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.651 5.205 -0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.721 4.817 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.263 5.114 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.255 3.694 -1.384 1.00 0.00 H new ATOM 241 N ARG A 29 6.924 1.441 0.664 1.00 0.00 N ATOM 242 CA ARG A 29 7.656 1.543 1.915 1.00 0.00 C ATOM 243 C ARG A 29 8.787 0.532 1.879 1.00 0.00 C ATOM 244 O ARG A 29 9.826 0.703 2.517 1.00 0.00 O ATOM 245 CB ARG A 29 6.721 1.235 3.089 1.00 0.00 C ATOM 246 CG ARG A 29 5.890 2.476 3.436 1.00 0.00 C ATOM 247 CD ARG A 29 6.625 3.310 4.488 1.00 0.00 C ATOM 248 NE ARG A 29 6.714 2.574 5.743 1.00 0.00 N ATOM 249 CZ ARG A 29 7.564 2.939 6.696 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.340 3.974 6.518 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.625 2.262 7.811 1.00 0.00 N ATOM 0 H ARG A 29 5.977 1.073 0.756 1.00 0.00 H new ATOM 0 HA ARG A 29 8.052 2.550 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.062 0.406 2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.303 0.923 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.718 3.073 2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.912 2.177 3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.625 3.558 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.100 4.252 4.647 1.00 0.00 H new ATOM 0 HE ARG A 29 6.112 1.764 5.892 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.293 4.502 5.647 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.993 4.254 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.020 1.453 7.950 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.278 2.542 8.543 1.00 0.00 H new ATOM 265 N ASN A 30 8.561 -0.519 1.101 1.00 0.00 N ATOM 266 CA ASN A 30 9.543 -1.579 0.937 1.00 0.00 C ATOM 267 C ASN A 30 10.548 -1.197 -0.146 1.00 0.00 C ATOM 268 O ASN A 30 11.739 -1.487 -0.030 1.00 0.00 O ATOM 269 CB ASN A 30 8.832 -2.882 0.548 1.00 0.00 C ATOM 270 CG ASN A 30 9.823 -3.874 -0.052 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.869 -4.146 0.537 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.552 -4.433 -1.200 1.00 0.00 N ATOM 0 H ASN A 30 7.700 -0.659 0.572 1.00 0.00 H new ATOM 0 HA ASN A 30 10.074 -1.723 1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.357 -3.320 1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.040 -2.670 -0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.208 -5.097 -1.611 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.684 -4.206 -1.686 1.00 0.00 H new ATOM 279 N LEU A 31 10.059 -0.547 -1.199 1.00 0.00 N ATOM 280 CA LEU A 31 10.925 -0.134 -2.298 1.00 0.00 C ATOM 281 C LEU A 31 11.597 1.199 -1.983 1.00 0.00 C ATOM 282 O LEU A 31 12.822 1.278 -1.898 1.00 0.00 O ATOM 283 CB LEU A 31 10.116 -0.019 -3.594 1.00 0.00 C ATOM 284 CG LEU A 31 10.132 -1.361 -4.334 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.283 -2.379 -3.570 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.561 -1.170 -5.739 1.00 0.00 C ATOM 0 H LEU A 31 9.077 -0.297 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 31 11.699 -0.890 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.090 0.271 -3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.536 0.762 -4.228 1.00 0.00 H new ATOM 0 HG LEU A 31 11.156 -1.727 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.296 -3.333 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.690 -2.513 -2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.257 -2.017 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.571 -2.123 -6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.537 -0.804 -5.669 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.168 -0.446 -6.283 1.00 0.00 H new ATOM 298 N VAL A 32 10.795 2.244 -1.802 1.00 0.00 N ATOM 299 CA VAL A 32 11.350 3.554 -1.488 1.00 0.00 C ATOM 300 C VAL A 32 12.273 3.431 -0.283 1.00 0.00 C ATOM 301 O VAL A 32 13.185 4.239 -0.104 1.00 0.00 O ATOM 302 CB VAL A 32 10.219 4.556 -1.197 1.00 0.00 C ATOM 303 CG1 VAL A 32 9.928 4.613 0.308 1.00 0.00 C ATOM 304 CG2 VAL A 32 10.631 5.950 -1.681 1.00 0.00 C ATOM 0 H VAL A 32 9.778 2.211 -1.866 1.00 0.00 H new ATOM 0 HA VAL A 32 11.919 3.921 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 32 9.321 4.230 -1.722 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.126 5.326 0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.626 3.626 0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.826 4.927 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 32 9.829 6.659 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.536 6.263 -1.160 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.822 5.921 -2.754 1.00 0.00 H new