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+ 160:sc= -0.123 (180deg=-1.06) USER MOD Single : A 22 GLN : amide:sc= -8.03! C(o=-8!,f=-4.1!) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.385 (180deg=-1.25) USER MOD Single : A 30 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.051 -3.154 -0.477 1.00 0.00 N ATOM 2 CA GLY A 16 -12.393 -1.823 -1.055 1.00 0.00 C ATOM 3 C GLY A 16 -11.294 -1.388 -2.018 1.00 0.00 C ATOM 4 O GLY A 16 -10.205 -1.960 -2.033 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.348 -1.876 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.505 -1.087 -0.259 1.00 0.00 H new ATOM 7 N PHE A 17 -11.589 -0.370 -2.820 1.00 0.00 N ATOM 8 CA PHE A 17 -10.623 0.140 -3.784 1.00 0.00 C ATOM 9 C PHE A 17 -9.567 0.988 -3.082 1.00 0.00 C ATOM 10 O PHE A 17 -8.404 1.002 -3.479 1.00 0.00 O ATOM 11 CB PHE A 17 -11.337 0.980 -4.847 1.00 0.00 C ATOM 12 CG PHE A 17 -10.312 1.647 -5.733 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.758 0.949 -6.812 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.914 2.964 -5.472 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.805 1.567 -7.631 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.960 3.581 -6.291 1.00 0.00 C ATOM 17 CZ PHE A 17 -8.406 2.883 -7.370 1.00 0.00 C ATOM 0 H PHE A 17 -12.486 0.116 -2.821 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.132 -0.707 -4.264 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.994 0.348 -5.445 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.966 1.732 -4.370 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.066 -0.067 -7.013 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.342 3.503 -4.640 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.378 1.028 -8.464 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.652 4.596 -6.090 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.671 3.360 -8.001 1.00 0.00 H new ATOM 27 N LYS A 18 -9.983 1.693 -2.038 1.00 0.00 N ATOM 28 CA LYS A 18 -9.070 2.542 -1.284 1.00 0.00 C ATOM 29 C LYS A 18 -8.184 1.693 -0.378 1.00 0.00 C ATOM 30 O LYS A 18 -7.021 2.023 -0.141 1.00 0.00 O ATOM 31 CB LYS A 18 -9.872 3.543 -0.442 1.00 0.00 C ATOM 32 CG LYS A 18 -11.233 2.936 -0.085 1.00 0.00 C ATOM 33 CD LYS A 18 -11.791 3.619 1.163 1.00 0.00 C ATOM 34 CE LYS A 18 -13.131 2.982 1.535 1.00 0.00 C ATOM 35 NZ LYS A 18 -12.969 1.503 1.621 1.00 0.00 N ATOM 0 H LYS A 18 -10.944 1.694 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.435 3.086 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.323 3.792 0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.010 4.472 -0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.926 3.057 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.130 1.865 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.087 3.521 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.921 4.686 0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.481 3.377 2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.885 3.234 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.745 1.101 2.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.989 1.095 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.060 1.279 2.074 1.00 0.00 H new ATOM 49 N ARG A 19 -8.745 0.603 0.132 1.00 0.00 N ATOM 50 CA ARG A 19 -7.999 -0.282 1.016 1.00 0.00 C ATOM 51 C ARG A 19 -6.787 -0.861 0.291 1.00 0.00 C ATOM 52 O ARG A 19 -5.668 -0.822 0.803 1.00 0.00 O ATOM 53 CB ARG A 19 -8.910 -1.418 1.509 1.00 0.00 C ATOM 54 CG ARG A 19 -9.009 -1.381 3.038 1.00 0.00 C ATOM 55 CD ARG A 19 -9.805 -2.591 3.533 1.00 0.00 C ATOM 56 NE ARG A 19 -8.937 -3.758 3.643 1.00 0.00 N ATOM 57 CZ ARG A 19 -9.308 -4.827 4.340 1.00 0.00 C ATOM 58 NH1 ARG A 19 -10.471 -4.851 4.930 1.00 0.00 N ATOM 59 NH2 ARG A 19 -8.509 -5.855 4.432 1.00 0.00 N ATOM 0 H ARG A 19 -9.706 0.313 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.649 0.293 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.902 -1.317 1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.514 -2.380 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.011 -1.386 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.494 -0.459 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.252 -2.369 4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.624 -2.802 2.845 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.030 -3.754 3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.097 -4.049 4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.755 -5.672 5.465 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.600 -5.838 3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.793 -6.676 4.967 1.00 0.00 H new ATOM 73 N ILE A 20 -7.019 -1.399 -0.901 1.00 0.00 N ATOM 74 CA ILE A 20 -5.941 -1.985 -1.687 1.00 0.00 C ATOM 75 C ILE A 20 -4.880 -0.938 -2.017 1.00 0.00 C ATOM 76 O ILE A 20 -3.688 -1.237 -2.037 1.00 0.00 O ATOM 77 CB ILE A 20 -6.500 -2.581 -2.982 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.387 -1.546 -3.680 1.00 0.00 C ATOM 79 CG2 ILE A 20 -7.332 -3.823 -2.658 1.00 0.00 C ATOM 80 CD1 ILE A 20 -7.999 -2.160 -4.941 1.00 0.00 C ATOM 0 H ILE A 20 -7.938 -1.441 -1.342 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.477 -2.775 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.674 -2.857 -3.638 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.176 -1.214 -3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.800 -0.666 -3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.729 -4.246 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.704 -4.562 -2.161 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.157 -3.547 -2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.630 -1.422 -5.436 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.203 -2.470 -5.618 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.601 -3.027 -4.668 1.00 0.00 H new ATOM 92 N VAL A 21 -5.319 0.292 -2.272 1.00 0.00 N ATOM 93 CA VAL A 21 -4.392 1.371 -2.597 1.00 0.00 C ATOM 94 C VAL A 21 -3.348 1.524 -1.499 1.00 0.00 C ATOM 95 O VAL A 21 -2.187 1.827 -1.775 1.00 0.00 O ATOM 96 CB VAL A 21 -5.156 2.688 -2.777 1.00 0.00 C ATOM 97 CG1 VAL A 21 -4.165 3.852 -2.872 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.989 2.623 -4.063 1.00 0.00 C ATOM 0 H VAL A 21 -6.302 0.564 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.886 1.123 -3.530 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.814 2.842 -1.922 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.712 4.786 -3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.572 3.901 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.504 3.699 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.533 3.559 -4.192 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.329 2.466 -4.916 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.698 1.798 -3.996 1.00 0.00 H new ATOM 108 N GLN A 22 -3.758 1.311 -0.255 1.00 0.00 N ATOM 109 CA GLN A 22 -2.837 1.426 0.859 1.00 0.00 C ATOM 110 C GLN A 22 -1.866 0.245 0.861 1.00 0.00 C ATOM 111 O GLN A 22 -0.732 0.359 1.317 1.00 0.00 O ATOM 112 CB GLN A 22 -3.631 1.512 2.176 1.00 0.00 C ATOM 113 CG GLN A 22 -3.506 0.214 2.980 1.00 0.00 C ATOM 114 CD GLN A 22 -2.170 0.186 3.708 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.931 -0.690 4.539 1.00 0.00 O ATOM 116 NE2 GLN A 22 -1.282 1.101 3.441 1.00 0.00 N ATOM 0 H GLN A 22 -4.713 1.060 0.002 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.247 2.337 0.758 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.265 2.349 2.771 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.681 1.710 1.959 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.323 0.140 3.697 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.586 -0.646 2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.486 1.824 2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.382 1.094 3.922 1.00 0.00 H new ATOM 125 N ARG A 23 -2.313 -0.892 0.340 1.00 0.00 N ATOM 126 CA ARG A 23 -1.461 -2.072 0.293 1.00 0.00 C ATOM 127 C ARG A 23 -0.186 -1.769 -0.485 1.00 0.00 C ATOM 128 O ARG A 23 0.871 -2.325 -0.190 1.00 0.00 O ATOM 129 CB ARG A 23 -2.221 -3.259 -0.329 1.00 0.00 C ATOM 130 CG ARG A 23 -1.765 -3.501 -1.771 1.00 0.00 C ATOM 131 CD ARG A 23 -2.702 -4.512 -2.433 1.00 0.00 C ATOM 132 NE ARG A 23 -2.977 -5.617 -1.523 1.00 0.00 N ATOM 133 CZ ARG A 23 -4.000 -6.439 -1.729 1.00 0.00 C ATOM 134 NH1 ARG A 23 -4.781 -6.262 -2.759 1.00 0.00 N ATOM 135 NH2 ARG A 23 -4.226 -7.421 -0.901 1.00 0.00 N ATOM 0 H ARG A 23 -3.247 -1.021 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.182 -2.347 1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.052 -4.157 0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.293 -3.061 -0.310 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.769 -2.564 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.741 -3.874 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.635 -4.023 -2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.250 -4.891 -3.350 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.373 -5.762 -0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.606 -5.493 -3.406 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.567 -6.893 -2.918 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.617 -7.558 -0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.012 -8.052 -1.060 1.00 0.00 H new ATOM 149 N ILE A 24 -0.278 -0.876 -1.468 1.00 0.00 N ATOM 150 CA ILE A 24 0.896 -0.521 -2.237 1.00 0.00 C ATOM 151 C ILE A 24 1.815 0.322 -1.377 1.00 0.00 C ATOM 152 O ILE A 24 3.032 0.175 -1.412 1.00 0.00 O ATOM 153 CB ILE A 24 0.534 0.267 -3.492 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.292 -0.613 -4.437 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.827 0.687 -4.188 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.768 -0.506 -4.066 1.00 0.00 C ATOM 0 H ILE A 24 -1.137 -0.398 -1.741 1.00 0.00 H new ATOM 0 HA ILE A 24 1.388 -1.444 -2.545 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.053 1.145 -3.223 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.141 -0.299 -5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.038 -1.650 -4.368 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.588 1.252 -5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.417 1.309 -3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.400 -0.200 -4.458 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.358 -1.131 -4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.910 -0.841 -3.039 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.092 0.531 -4.157 1.00 0.00 H new ATOM 168 N LYS A 25 1.214 1.199 -0.591 1.00 0.00 N ATOM 169 CA LYS A 25 1.984 2.057 0.287 1.00 0.00 C ATOM 170 C LYS A 25 3.011 1.211 1.024 1.00 0.00 C ATOM 171 O LYS A 25 4.112 1.663 1.334 1.00 0.00 O ATOM 172 CB LYS A 25 1.045 2.749 1.282 1.00 0.00 C ATOM 173 CG LYS A 25 1.857 3.497 2.332 1.00 0.00 C ATOM 174 CD LYS A 25 2.812 4.466 1.639 1.00 0.00 C ATOM 175 CE LYS A 25 3.288 5.525 2.640 1.00 0.00 C ATOM 176 NZ LYS A 25 3.259 4.954 4.017 1.00 0.00 N ATOM 0 H LYS A 25 0.204 1.334 -0.544 1.00 0.00 H new ATOM 0 HA LYS A 25 2.499 2.823 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.390 3.443 0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.404 2.010 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.192 4.042 3.002 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.418 2.791 2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.667 3.923 1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.312 4.946 0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.298 5.849 2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.648 6.406 2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.864 5.524 4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.283 4.964 4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.609 3.975 3.994 1.00 0.00 H new ATOM 190 N ASP A 26 2.636 -0.032 1.283 1.00 0.00 N ATOM 191 CA ASP A 26 3.513 -0.968 1.962 1.00 0.00 C ATOM 192 C ASP A 26 4.601 -1.457 1.011 1.00 0.00 C ATOM 193 O ASP A 26 5.688 -1.850 1.438 1.00 0.00 O ATOM 194 CB ASP A 26 2.693 -2.160 2.442 1.00 0.00 C ATOM 195 CG ASP A 26 3.507 -2.997 3.423 1.00 0.00 C ATOM 196 OD1 ASP A 26 3.611 -2.595 4.570 1.00 0.00 O ATOM 197 OD2 ASP A 26 4.010 -4.030 3.014 1.00 0.00 O ATOM 0 H ASP A 26 1.725 -0.416 1.031 1.00 0.00 H new ATOM 0 HA ASP A 26 3.982 -0.468 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.778 -1.812 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.394 -2.772 1.591 1.00 0.00 H new ATOM 202 N PHE A 27 4.297 -1.429 -0.284 1.00 0.00 N ATOM 203 CA PHE A 27 5.253 -1.873 -1.292 1.00 0.00 C ATOM 204 C PHE A 27 6.366 -0.847 -1.456 1.00 0.00 C ATOM 205 O PHE A 27 7.536 -1.203 -1.582 1.00 0.00 O ATOM 206 CB PHE A 27 4.535 -2.093 -2.635 1.00 0.00 C ATOM 207 CG PHE A 27 5.176 -1.247 -3.714 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.967 0.139 -3.743 1.00 0.00 C ATOM 209 CD2 PHE A 27 5.990 -1.846 -4.677 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.570 0.921 -4.728 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.590 -1.063 -5.665 1.00 0.00 C ATOM 212 CZ PHE A 27 6.382 0.321 -5.693 1.00 0.00 C ATOM 0 H PHE A 27 3.404 -1.106 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 27 5.694 -2.815 -0.966 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.581 -3.146 -2.913 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.480 -1.835 -2.539 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.336 0.603 -2.999 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.155 -2.913 -4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.409 1.989 -4.744 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.218 -1.527 -6.411 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.848 0.923 -6.459 1.00 0.00 H new ATOM 222 N LEU A 28 5.997 0.429 -1.464 1.00 0.00 N ATOM 223 CA LEU A 28 6.987 1.476 -1.623 1.00 0.00 C ATOM 224 C LEU A 28 7.813 1.581 -0.351 1.00 0.00 C ATOM 225 O LEU A 28 9.002 1.894 -0.393 1.00 0.00 O ATOM 226 CB LEU A 28 6.316 2.812 -1.991 1.00 0.00 C ATOM 227 CG LEU A 28 5.901 3.575 -0.735 1.00 0.00 C ATOM 228 CD1 LEU A 28 7.120 4.262 -0.092 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.861 4.636 -1.115 1.00 0.00 C ATOM 0 H LEU A 28 5.036 0.755 -1.364 1.00 0.00 H new ATOM 0 HA LEU A 28 7.657 1.226 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.003 3.419 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.441 2.625 -2.614 1.00 0.00 H new ATOM 0 HG LEU A 28 5.477 2.873 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.805 4.801 0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.860 3.510 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.559 4.963 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.559 5.186 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.294 5.327 -1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.990 4.150 -1.554 1.00 0.00 H new ATOM 241 N ARG A 29 7.183 1.265 0.775 1.00 0.00 N ATOM 242 CA ARG A 29 7.880 1.272 2.049 1.00 0.00 C ATOM 243 C ARG A 29 8.888 0.136 2.028 1.00 0.00 C ATOM 244 O ARG A 29 9.937 0.191 2.671 1.00 0.00 O ATOM 245 CB ARG A 29 6.885 1.057 3.196 1.00 0.00 C ATOM 246 CG ARG A 29 6.245 2.393 3.597 1.00 0.00 C ATOM 247 CD ARG A 29 7.034 3.021 4.750 1.00 0.00 C ATOM 248 NE ARG A 29 6.712 2.352 6.006 1.00 0.00 N ATOM 249 CZ ARG A 29 7.479 2.499 7.081 1.00 0.00 C ATOM 250 NH1 ARG A 29 8.545 3.249 7.026 1.00 0.00 N ATOM 251 NH2 ARG A 29 7.165 1.890 8.193 1.00 0.00 N ATOM 0 H ARG A 29 6.199 1.003 0.829 1.00 0.00 H new ATOM 0 HA ARG A 29 8.379 2.229 2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.112 0.352 2.890 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.396 0.618 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.230 3.070 2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.209 2.235 3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.103 2.944 4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.799 4.083 4.825 1.00 0.00 H new ATOM 0 HE ARG A 29 5.883 1.761 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.791 3.723 6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.133 3.361 7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.332 1.303 8.235 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.753 2.002 9.019 1.00 0.00 H new ATOM 265 N ASN A 30 8.544 -0.891 1.260 1.00 0.00 N ATOM 266 CA ASN A 30 9.395 -2.062 1.112 1.00 0.00 C ATOM 267 C ASN A 30 10.482 -1.795 0.074 1.00 0.00 C ATOM 268 O ASN A 30 11.625 -2.222 0.237 1.00 0.00 O ATOM 269 CB ASN A 30 8.544 -3.260 0.677 1.00 0.00 C ATOM 270 CG ASN A 30 9.432 -4.402 0.196 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.256 -4.914 0.954 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.308 -4.834 -1.030 1.00 0.00 N ATOM 0 H ASN A 30 7.675 -0.935 0.727 1.00 0.00 H new ATOM 0 HA ASN A 30 9.870 -2.282 2.068 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.928 -3.597 1.511 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.864 -2.960 -0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.895 -5.599 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.624 -4.407 -1.655 1.00 0.00 H new ATOM 279 N LEU A 31 10.116 -1.091 -0.995 1.00 0.00 N ATOM 280 CA LEU A 31 11.073 -0.783 -2.053 1.00 0.00 C ATOM 281 C LEU A 31 11.923 0.423 -1.675 1.00 0.00 C ATOM 282 O LEU A 31 13.143 0.316 -1.549 1.00 0.00 O ATOM 283 CB LEU A 31 10.340 -0.514 -3.371 1.00 0.00 C ATOM 284 CG LEU A 31 10.245 -1.811 -4.180 1.00 0.00 C ATOM 285 CD1 LEU A 31 9.279 -2.775 -3.488 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.735 -1.494 -5.584 1.00 0.00 C ATOM 0 H LEU A 31 9.176 -0.727 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 31 11.729 -1.644 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.342 -0.124 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.870 0.246 -3.945 1.00 0.00 H new ATOM 0 HG LEU A 31 11.230 -2.274 -4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.211 -3.698 -4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.644 -2.999 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.293 -2.316 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.666 -2.415 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.750 -1.033 -5.518 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.425 -0.808 -6.075 1.00 0.00 H new ATOM 298 N VAL A 32 11.279 1.570 -1.486 1.00 0.00 N ATOM 299 CA VAL A 32 12.011 2.771 -1.113 1.00 0.00 C ATOM 300 C VAL A 32 12.826 2.491 0.142 1.00 0.00 C ATOM 301 O VAL A 32 13.836 3.145 0.396 1.00 0.00 O ATOM 302 CB VAL A 32 11.033 3.933 -0.871 1.00 0.00 C ATOM 303 CG1 VAL A 32 10.640 4.002 0.611 1.00 0.00 C ATOM 304 CG2 VAL A 32 11.696 5.251 -1.279 1.00 0.00 C ATOM 0 H VAL A 32 10.271 1.692 -1.583 1.00 0.00 H new ATOM 0 HA VAL A 32 12.684 3.054 -1.922 1.00 0.00 H new ATOM 0 HB VAL A 32 10.136 3.767 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.948 4.830 0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.161 3.068 0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.532 4.158 1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.003 6.075 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.597 5.405 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.961 5.213 -2.336 1.00 0.00 H new HETATM 314 N NH2 A 33 12.441 1.530 0.934 1.00 0.00 N TER 317 NH2 A 33