USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 hydrogens (2 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+ -118:sc= -0.971 (180deg=-2.79!) USER MOD Single : A 22 GLN : amide:sc= -0.156 K(o=-0.16,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.135) USER MOD Single : A 30 ASN : amide:sc= -1.35 K(o=-1.4,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.091 -2.577 -0.437 1.00 0.00 N ATOM 2 CA GLY A 16 -12.448 -1.415 -1.300 1.00 0.00 C ATOM 3 C GLY A 16 -11.269 -1.069 -2.202 1.00 0.00 C ATOM 4 O GLY A 16 -10.226 -1.718 -2.151 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.324 -1.653 -1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.711 -0.557 -0.682 1.00 0.00 H new ATOM 7 N PHE A 17 -11.444 -0.041 -3.026 1.00 0.00 N ATOM 8 CA PHE A 17 -10.391 0.390 -3.939 1.00 0.00 C ATOM 9 C PHE A 17 -9.313 1.167 -3.186 1.00 0.00 C ATOM 10 O PHE A 17 -8.125 1.032 -3.471 1.00 0.00 O ATOM 11 CB PHE A 17 -10.995 1.270 -5.042 1.00 0.00 C ATOM 12 CG PHE A 17 -9.916 2.112 -5.687 1.00 0.00 C ATOM 13 CD1 PHE A 17 -8.762 1.503 -6.195 1.00 0.00 C ATOM 14 CD2 PHE A 17 -10.072 3.501 -5.777 1.00 0.00 C ATOM 15 CE1 PHE A 17 -7.763 2.283 -6.791 1.00 0.00 C ATOM 16 CE2 PHE A 17 -9.073 4.281 -6.373 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.919 3.671 -6.880 1.00 0.00 C ATOM 0 H PHE A 17 -12.302 0.508 -3.081 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.932 -0.491 -4.387 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.477 0.645 -5.794 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.767 1.915 -4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.642 0.432 -6.127 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.963 3.971 -5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.872 1.813 -7.182 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.193 5.352 -6.442 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.149 4.272 -7.340 1.00 0.00 H new ATOM 27 N LYS A 18 -9.735 1.980 -2.225 1.00 0.00 N ATOM 28 CA LYS A 18 -8.794 2.767 -1.440 1.00 0.00 C ATOM 29 C LYS A 18 -8.092 1.877 -0.422 1.00 0.00 C ATOM 30 O LYS A 18 -6.912 2.064 -0.117 1.00 0.00 O ATOM 31 CB LYS A 18 -9.530 3.906 -0.722 1.00 0.00 C ATOM 32 CG LYS A 18 -10.649 4.439 -1.621 1.00 0.00 C ATOM 33 CD LYS A 18 -11.326 5.638 -0.949 1.00 0.00 C ATOM 34 CE LYS A 18 -10.344 6.812 -0.851 1.00 0.00 C ATOM 35 NZ LYS A 18 -9.637 6.760 0.461 1.00 0.00 N ATOM 0 H LYS A 18 -10.715 2.111 -1.972 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.048 3.196 -2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.946 3.548 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.832 4.707 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.242 4.734 -2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.382 3.654 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.205 5.936 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.672 5.359 0.046 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.623 6.766 -1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.879 7.757 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.857 7.616 1.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.949 5.921 0.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.611 6.706 0.301 1.00 0.00 H new ATOM 49 N ARG A 19 -8.830 0.904 0.100 1.00 0.00 N ATOM 50 CA ARG A 19 -8.277 -0.016 1.084 1.00 0.00 C ATOM 51 C ARG A 19 -7.088 -0.772 0.503 1.00 0.00 C ATOM 52 O ARG A 19 -6.067 -0.948 1.168 1.00 0.00 O ATOM 53 CB ARG A 19 -9.350 -1.012 1.532 1.00 0.00 C ATOM 54 CG ARG A 19 -8.867 -1.773 2.775 1.00 0.00 C ATOM 55 CD ARG A 19 -9.271 -1.013 4.041 1.00 0.00 C ATOM 56 NE ARG A 19 -10.672 -1.269 4.360 1.00 0.00 N ATOM 57 CZ ARG A 19 -11.165 -0.988 5.562 1.00 0.00 C ATOM 58 NH1 ARG A 19 -10.394 -0.475 6.480 1.00 0.00 N ATOM 59 NH2 ARG A 19 -12.421 -1.227 5.823 1.00 0.00 N ATOM 0 H ARG A 19 -9.806 0.733 -0.140 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.939 0.563 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.278 -0.485 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.567 -1.713 0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.297 -2.775 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.784 -1.892 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.639 -1.320 4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.113 0.056 3.898 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.283 -1.670 3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.412 -0.289 6.276 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.773 -0.260 7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.024 -1.629 5.105 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.800 -1.012 6.745 1.00 0.00 H new ATOM 73 N ILE A 20 -7.226 -1.222 -0.741 1.00 0.00 N ATOM 74 CA ILE A 20 -6.151 -1.960 -1.392 1.00 0.00 C ATOM 75 C ILE A 20 -5.006 -1.025 -1.772 1.00 0.00 C ATOM 76 O ILE A 20 -3.838 -1.410 -1.725 1.00 0.00 O ATOM 77 CB ILE A 20 -6.671 -2.689 -2.632 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.392 -1.702 -3.551 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.644 -3.791 -2.206 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.011 -2.467 -4.721 1.00 0.00 C ATOM 0 H ILE A 20 -8.061 -1.090 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.774 -2.700 -0.686 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.830 -3.130 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.166 -1.170 -2.998 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.692 -0.952 -3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.015 -4.311 -3.090 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.129 -4.500 -1.557 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.482 -3.348 -1.667 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.527 -1.769 -5.380 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.226 -2.979 -5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.723 -3.200 -4.341 1.00 0.00 H new ATOM 92 N VAL A 21 -5.340 0.208 -2.138 1.00 0.00 N ATOM 93 CA VAL A 21 -4.312 1.173 -2.506 1.00 0.00 C ATOM 94 C VAL A 21 -3.273 1.250 -1.393 1.00 0.00 C ATOM 95 O VAL A 21 -2.092 1.488 -1.647 1.00 0.00 O ATOM 96 CB VAL A 21 -4.939 2.554 -2.737 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.854 3.635 -2.687 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.621 2.582 -4.111 1.00 0.00 C ATOM 0 H VAL A 21 -6.297 0.558 -2.187 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.831 0.853 -3.430 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.675 2.747 -1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.307 4.613 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.370 3.619 -1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.113 3.443 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.067 3.563 -4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.883 2.384 -4.888 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.399 1.819 -4.147 1.00 0.00 H new ATOM 108 N GLN A 22 -3.724 1.041 -0.160 1.00 0.00 N ATOM 109 CA GLN A 22 -2.849 1.076 0.985 1.00 0.00 C ATOM 110 C GLN A 22 -1.860 -0.092 0.950 1.00 0.00 C ATOM 111 O GLN A 22 -0.751 0.010 1.472 1.00 0.00 O ATOM 112 CB GLN A 22 -3.729 0.993 2.232 1.00 0.00 C ATOM 113 CG GLN A 22 -3.621 2.279 3.053 1.00 0.00 C ATOM 114 CD GLN A 22 -2.400 2.222 3.964 1.00 0.00 C ATOM 115 OE1 GLN A 22 -2.059 1.158 4.481 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.721 3.310 4.193 1.00 0.00 N ATOM 0 H GLN A 22 -4.700 0.845 0.063 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.263 1.995 0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.766 0.827 1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.428 0.140 2.840 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.547 3.139 2.387 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.523 2.415 3.650 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.007 4.190 3.763 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.904 3.282 4.803 1.00 0.00 H new ATOM 125 N ARG A 23 -2.265 -1.200 0.336 1.00 0.00 N ATOM 126 CA ARG A 23 -1.395 -2.370 0.250 1.00 0.00 C ATOM 127 C ARG A 23 -0.126 -2.039 -0.516 1.00 0.00 C ATOM 128 O ARG A 23 0.937 -2.592 -0.234 1.00 0.00 O ATOM 129 CB ARG A 23 -2.119 -3.531 -0.436 1.00 0.00 C ATOM 130 CG ARG A 23 -3.314 -3.971 0.411 1.00 0.00 C ATOM 131 CD ARG A 23 -4.110 -5.035 -0.350 1.00 0.00 C ATOM 132 NE ARG A 23 -5.119 -5.628 0.519 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.116 -6.351 0.020 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.195 -6.551 -1.268 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.011 -6.866 0.817 1.00 0.00 N ATOM 0 H ARG A 23 -3.178 -1.313 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.130 -2.666 1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.457 -3.226 -1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.434 -4.367 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.970 -4.371 1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.951 -3.115 0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.588 -4.588 -1.221 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.437 -5.809 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.059 -5.486 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.492 -6.152 -1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.960 -7.106 -1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.946 -6.714 1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.776 -7.421 0.434 1.00 0.00 H new ATOM 149 N ILE A 24 -0.229 -1.133 -1.479 1.00 0.00 N ATOM 150 CA ILE A 24 0.937 -0.755 -2.247 1.00 0.00 C ATOM 151 C ILE A 24 1.843 0.117 -1.395 1.00 0.00 C ATOM 152 O ILE A 24 3.064 0.018 -1.464 1.00 0.00 O ATOM 153 CB ILE A 24 0.545 0.006 -3.507 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.305 -0.893 -4.410 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.821 0.405 -4.243 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.655 -1.172 -3.743 1.00 0.00 C ATOM 0 H ILE A 24 -1.093 -0.657 -1.740 1.00 0.00 H new ATOM 0 HA ILE A 24 1.460 -1.664 -2.543 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.033 0.892 -3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.459 -0.412 -5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.217 -1.831 -4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.562 0.952 -5.150 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.430 1.039 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.384 -0.490 -4.507 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.255 -1.812 -4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.493 -1.672 -2.788 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.179 -0.231 -3.576 1.00 0.00 H new ATOM 168 N LYS A 25 1.232 0.961 -0.574 1.00 0.00 N ATOM 169 CA LYS A 25 2.005 1.830 0.300 1.00 0.00 C ATOM 170 C LYS A 25 3.055 0.998 1.015 1.00 0.00 C ATOM 171 O LYS A 25 4.147 1.470 1.314 1.00 0.00 O ATOM 172 CB LYS A 25 1.100 2.520 1.324 1.00 0.00 C ATOM 173 CG LYS A 25 0.089 3.419 0.602 1.00 0.00 C ATOM 174 CD LYS A 25 0.790 4.685 0.091 1.00 0.00 C ATOM 175 CE LYS A 25 -0.251 5.771 -0.191 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.699 6.377 1.095 1.00 0.00 N ATOM 0 H LYS A 25 0.220 1.061 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 25 2.485 2.603 -0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.576 1.774 1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.701 3.114 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.360 2.880 -0.232 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.720 3.689 1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.508 5.039 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.351 4.461 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.175 6.538 -0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.103 5.344 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.171 7.284 0.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.364 5.733 1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.125 6.537 1.709 1.00 0.00 H new ATOM 190 N ASP A 26 2.707 -0.253 1.272 1.00 0.00 N ATOM 191 CA ASP A 26 3.614 -1.176 1.933 1.00 0.00 C ATOM 192 C ASP A 26 4.705 -1.607 0.965 1.00 0.00 C ATOM 193 O ASP A 26 5.808 -1.971 1.373 1.00 0.00 O ATOM 194 CB ASP A 26 2.834 -2.402 2.396 1.00 0.00 C ATOM 195 CG ASP A 26 3.680 -3.232 3.357 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.775 -2.798 3.677 1.00 0.00 O ATOM 197 OD2 ASP A 26 3.221 -4.288 3.758 1.00 0.00 O ATOM 0 H ASP A 26 1.800 -0.653 1.032 1.00 0.00 H new ATOM 0 HA ASP A 26 4.070 -0.683 2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.912 -2.091 2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.549 -3.007 1.535 1.00 0.00 H new ATOM 202 N PHE A 27 4.385 -1.561 -0.324 1.00 0.00 N ATOM 203 CA PHE A 27 5.344 -1.947 -1.349 1.00 0.00 C ATOM 204 C PHE A 27 6.380 -0.841 -1.542 1.00 0.00 C ATOM 205 O PHE A 27 7.570 -1.115 -1.684 1.00 0.00 O ATOM 206 CB PHE A 27 4.608 -2.238 -2.669 1.00 0.00 C ATOM 207 CG PHE A 27 5.215 -1.440 -3.800 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.975 -0.063 -3.897 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.021 -2.075 -4.747 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.540 0.675 -4.937 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.585 -1.338 -5.789 1.00 0.00 C ATOM 212 CZ PHE A 27 6.346 0.040 -5.886 1.00 0.00 C ATOM 0 H PHE A 27 3.477 -1.263 -0.680 1.00 0.00 H new ATOM 0 HA PHE A 27 5.863 -2.852 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.664 -3.303 -2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.552 -1.989 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.351 0.428 -3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.208 -3.136 -4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.355 1.737 -5.009 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.207 -1.830 -6.522 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.784 0.610 -6.692 1.00 0.00 H new ATOM 222 N LEU A 28 5.924 0.407 -1.547 1.00 0.00 N ATOM 223 CA LEU A 28 6.838 1.523 -1.722 1.00 0.00 C ATOM 224 C LEU A 28 7.652 1.723 -0.459 1.00 0.00 C ATOM 225 O LEU A 28 8.834 2.055 -0.524 1.00 0.00 O ATOM 226 CB LEU A 28 6.078 2.802 -2.106 1.00 0.00 C ATOM 227 CG LEU A 28 5.313 3.347 -0.901 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.252 4.145 0.023 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.183 4.261 -1.391 1.00 0.00 C ATOM 0 H LEU A 28 4.944 0.666 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 28 7.520 1.295 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.778 3.553 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.385 2.591 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 28 4.900 2.509 -0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.688 4.525 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.052 3.495 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.682 4.981 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.634 4.652 -0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.606 5.089 -1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.505 3.692 -2.027 1.00 0.00 H new ATOM 241 N ARG A 29 7.034 1.477 0.691 1.00 0.00 N ATOM 242 CA ARG A 29 7.755 1.595 1.943 1.00 0.00 C ATOM 243 C ARG A 29 8.794 0.483 1.965 1.00 0.00 C ATOM 244 O ARG A 29 9.870 0.616 2.549 1.00 0.00 O ATOM 245 CB ARG A 29 6.778 1.507 3.137 1.00 0.00 C ATOM 246 CG ARG A 29 7.079 0.291 4.023 1.00 0.00 C ATOM 247 CD ARG A 29 8.417 0.483 4.746 1.00 0.00 C ATOM 248 NE ARG A 29 9.284 -0.657 4.484 1.00 0.00 N ATOM 249 CZ ARG A 29 10.587 -0.607 4.746 1.00 0.00 C ATOM 250 NH1 ARG A 29 11.109 0.476 5.254 1.00 0.00 N ATOM 251 NH2 ARG A 29 11.342 -1.640 4.494 1.00 0.00 N ATOM 0 H ARG A 29 6.056 1.201 0.778 1.00 0.00 H new ATOM 0 HA ARG A 29 8.252 2.561 2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.846 2.418 3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.755 1.444 2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.280 0.155 4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.112 -0.613 3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.896 1.402 4.407 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.250 0.587 5.818 1.00 0.00 H new ATOM 0 HE ARG A 29 8.885 -1.510 4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.518 1.284 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.108 0.515 5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.933 -2.486 4.096 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.341 -1.602 4.695 1.00 0.00 H new ATOM 265 N ASN A 30 8.460 -0.606 1.276 1.00 0.00 N ATOM 266 CA ASN A 30 9.354 -1.746 1.165 1.00 0.00 C ATOM 267 C ASN A 30 10.461 -1.433 0.166 1.00 0.00 C ATOM 268 O ASN A 30 11.646 -1.562 0.473 1.00 0.00 O ATOM 269 CB ASN A 30 8.574 -2.976 0.694 1.00 0.00 C ATOM 270 CG ASN A 30 9.531 -4.121 0.386 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.203 -4.632 1.283 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.630 -4.559 -0.840 1.00 0.00 N ATOM 0 H ASN A 30 7.572 -0.719 0.786 1.00 0.00 H new ATOM 0 HA ASN A 30 9.793 -1.951 2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.865 -3.282 1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.993 -2.729 -0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.265 -5.327 -1.058 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.072 -4.133 -1.580 1.00 0.00 H new ATOM 279 N LEU A 31 10.063 -1.006 -1.033 1.00 0.00 N ATOM 280 CA LEU A 31 11.031 -0.664 -2.065 1.00 0.00 C ATOM 281 C LEU A 31 11.866 0.526 -1.612 1.00 0.00 C ATOM 282 O LEU A 31 13.082 0.416 -1.453 1.00 0.00 O ATOM 283 CB LEU A 31 10.316 -0.338 -3.380 1.00 0.00 C ATOM 284 CG LEU A 31 10.284 -1.582 -4.270 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.369 -2.635 -3.644 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.755 -1.203 -5.651 1.00 0.00 C ATOM 0 H LEU A 31 9.087 -0.891 -1.308 1.00 0.00 H new ATOM 0 HA LEU A 31 11.687 -1.518 -2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.301 0.003 -3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.830 0.475 -3.893 1.00 0.00 H new ATOM 0 HG LEU A 31 11.291 -1.988 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.347 -3.521 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.746 -2.905 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.361 -2.231 -3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.731 -2.088 -6.287 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.748 -0.797 -5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.408 -0.453 -6.097 1.00 0.00 H new ATOM 298 N VAL A 32 11.206 1.658 -1.380 1.00 0.00 N ATOM 299 CA VAL A 32 11.913 2.842 -0.917 1.00 0.00 C ATOM 300 C VAL A 32 12.731 2.467 0.307 1.00 0.00 C ATOM 301 O VAL A 32 13.772 3.068 0.581 1.00 0.00 O ATOM 302 CB VAL A 32 10.916 3.952 -0.558 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.409 3.763 0.879 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.603 5.315 -0.672 1.00 0.00 C ATOM 0 H VAL A 32 10.201 1.777 -1.503 1.00 0.00 H new ATOM 0 HA VAL A 32 12.567 3.212 -1.707 1.00 0.00 H new ATOM 0 HB VAL A 32 10.073 3.904 -1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.702 4.556 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.913 2.796 0.966 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.251 3.802 1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.894 6.102 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.450 5.354 0.013 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.955 5.461 -1.693 1.00 0.00 H new HETATM 314 N NH2 A 33 12.309 1.486 1.053 1.00 0.00 N TER 317 NH2 A 33