USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 Set 1.1: A 8 ASN : amide:sc= 0.39 K(o=0.81,f=-3!) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 165:sc= 0.42 (180deg=0) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 120:sc= -2.38! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.733 X(o=-0.73,f=-1.2!) USER MOD Single : A 15 THR OG1 : rot -12:sc= 0.41! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.871 8.004 4.331 1.00 0.00 N ATOM 2 CA GLY A 1 7.871 8.767 3.604 1.00 0.00 C ATOM 3 C GLY A 1 7.869 8.395 2.120 1.00 0.00 C ATOM 4 O GLY A 1 8.320 9.172 1.281 1.00 0.00 O ATOM 0 H1 GLY A 1 8.852 8.275 5.335 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.665 6.988 4.242 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.813 8.202 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.885 8.581 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.070 9.833 3.715 1.00 0.00 H new ATOM 8 N ALA A 2 7.356 7.205 1.841 1.00 0.00 N ATOM 9 CA ALA A 2 7.289 6.721 0.474 1.00 0.00 C ATOM 10 C ALA A 2 5.849 6.826 -0.031 1.00 0.00 C ATOM 11 O ALA A 2 5.616 7.196 -1.181 1.00 0.00 O ATOM 12 CB ALA A 2 7.825 5.289 0.413 1.00 0.00 C ATOM 0 H ALA A 2 6.983 6.562 2.540 1.00 0.00 H new ATOM 0 HA ALA A 2 7.912 7.331 -0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.775 4.925 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 2 8.860 5.273 0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.222 4.647 1.055 1.00 0.00 H new ATOM 18 N TYR A 3 4.920 6.494 0.853 1.00 0.00 N ATOM 19 CA TYR A 3 3.509 6.547 0.512 1.00 0.00 C ATOM 20 C TYR A 3 3.241 5.850 -0.823 1.00 0.00 C ATOM 21 O TYR A 3 3.227 6.494 -1.872 1.00 0.00 O ATOM 22 CB TYR A 3 3.162 8.031 0.377 1.00 0.00 C ATOM 23 CG TYR A 3 2.943 8.743 1.713 1.00 0.00 C ATOM 24 CD1 TYR A 3 4.001 8.925 2.581 1.00 0.00 C ATOM 25 CD2 TYR A 3 1.687 9.203 2.052 1.00 0.00 C ATOM 26 CE1 TYR A 3 3.793 9.594 3.839 1.00 0.00 C ATOM 27 CE2 TYR A 3 1.479 9.872 3.310 1.00 0.00 C ATOM 28 CZ TYR A 3 2.544 10.035 4.141 1.00 0.00 C ATOM 29 OH TYR A 3 2.347 10.667 5.329 1.00 0.00 O ATOM 0 H TYR A 3 5.117 6.187 1.806 1.00 0.00 H new ATOM 0 HA TYR A 3 2.912 6.046 1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.964 8.533 -0.163 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.260 8.129 -0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.985 8.566 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.859 9.061 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.612 9.742 4.527 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.501 10.236 3.587 1.00 0.00 H new ATOM 0 HH TYR A 3 1.406 10.928 5.409 1.00 0.00 H new ATOM 39 N THR A 4 3.036 4.543 -0.742 1.00 0.00 N ATOM 40 CA THR A 4 2.770 3.752 -1.931 1.00 0.00 C ATOM 41 C THR A 4 1.985 4.575 -2.955 1.00 0.00 C ATOM 42 O THR A 4 2.451 4.789 -4.073 1.00 0.00 O ATOM 43 CB THR A 4 2.048 2.475 -1.498 1.00 0.00 C ATOM 44 OG1 THR A 4 2.162 2.478 -0.077 1.00 0.00 O ATOM 45 CG2 THR A 4 2.792 1.208 -1.928 1.00 0.00 C ATOM 0 H THR A 4 3.049 4.012 0.129 1.00 0.00 H new ATOM 0 HA THR A 4 3.696 3.466 -2.430 1.00 0.00 H new ATOM 0 HB THR A 4 1.042 2.466 -1.917 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.267 2.489 0.323 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.238 0.330 -1.596 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.883 1.190 -3.014 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.786 1.200 -1.480 1.00 0.00 H new ATOM 53 N GLY A 5 0.808 5.015 -2.536 1.00 0.00 N ATOM 54 CA GLY A 5 -0.046 5.809 -3.402 1.00 0.00 C ATOM 55 C GLY A 5 -1.277 6.314 -2.647 1.00 0.00 C ATOM 56 O GLY A 5 -2.064 7.091 -3.184 1.00 0.00 O ATOM 0 H GLY A 5 0.425 4.836 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.516 6.656 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.360 5.210 -4.257 1.00 0.00 H new ATOM 60 N LEU A 6 -1.404 5.850 -1.412 1.00 0.00 N ATOM 61 CA LEU A 6 -2.527 6.244 -0.577 1.00 0.00 C ATOM 62 C LEU A 6 -3.779 6.383 -1.445 1.00 0.00 C ATOM 63 O LEU A 6 -4.402 7.443 -1.477 1.00 0.00 O ATOM 64 CB LEU A 6 -2.185 7.506 0.217 1.00 0.00 C ATOM 65 CG LEU A 6 -2.854 7.637 1.587 1.00 0.00 C ATOM 66 CD1 LEU A 6 -2.292 8.832 2.360 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.377 7.710 1.449 1.00 0.00 C ATOM 0 H LEU A 6 -0.749 5.206 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.739 5.475 0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.105 7.542 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.458 8.374 -0.383 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.625 6.742 2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.785 8.902 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.220 8.699 2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.471 9.747 1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.828 7.803 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.646 8.576 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.743 6.803 0.967 1.00 0.00 H new ATOM 79 N PRO A 7 -4.120 5.268 -2.145 1.00 0.00 N ATOM 80 CA PRO A 7 -5.286 5.256 -3.011 1.00 0.00 C ATOM 81 C PRO A 7 -6.575 5.176 -2.193 1.00 0.00 C ATOM 82 O PRO A 7 -7.660 5.446 -2.708 1.00 0.00 O ATOM 83 CB PRO A 7 -5.087 4.055 -3.923 1.00 0.00 C ATOM 84 CG PRO A 7 -4.058 3.174 -3.233 1.00 0.00 C ATOM 85 CD PRO A 7 -3.405 3.995 -2.132 1.00 0.00 C ATOM 0 HA PRO A 7 -5.385 6.171 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.024 3.518 -4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.738 4.366 -4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.534 2.286 -2.816 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.310 2.829 -3.947 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.493 3.501 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.341 4.136 -2.322 1.00 0.00 H new ATOM 93 N ASN A 8 -6.416 4.807 -0.930 1.00 0.00 N ATOM 94 CA ASN A 8 -7.555 4.690 -0.035 1.00 0.00 C ATOM 95 C ASN A 8 -7.053 4.519 1.401 1.00 0.00 C ATOM 96 O ASN A 8 -7.443 5.272 2.291 1.00 0.00 O ATOM 97 CB ASN A 8 -8.407 3.469 -0.386 1.00 0.00 C ATOM 98 CG ASN A 8 -9.616 3.358 0.546 1.00 0.00 C ATOM 99 OD1 ASN A 8 -9.669 2.534 1.443 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.582 4.234 0.283 1.00 0.00 N ATOM 0 H ASN A 8 -5.516 4.585 -0.505 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.158 5.592 -0.136 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.745 3.542 -1.420 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.802 2.565 -0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.431 4.242 0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.474 4.898 -0.484 1.00 0.00 H new ATOM 107 N LYS A 9 -6.196 3.524 1.580 1.00 0.00 N ATOM 108 CA LYS A 9 -5.638 3.246 2.892 1.00 0.00 C ATOM 109 C LYS A 9 -4.725 2.021 2.804 1.00 0.00 C ATOM 110 O LYS A 9 -5.042 1.055 2.111 1.00 0.00 O ATOM 111 CB LYS A 9 -6.753 3.108 3.931 1.00 0.00 C ATOM 112 CG LYS A 9 -6.853 1.669 4.439 1.00 0.00 C ATOM 113 CD LYS A 9 -7.664 0.801 3.474 1.00 0.00 C ATOM 114 CE LYS A 9 -9.130 0.724 3.905 1.00 0.00 C ATOM 115 NZ LYS A 9 -9.932 0.011 2.886 1.00 0.00 N ATOM 0 H LYS A 9 -5.875 2.901 0.839 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.022 4.080 3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.561 3.780 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.704 3.409 3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.853 1.251 4.557 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.321 1.659 5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.599 1.212 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.239 -0.202 3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.207 0.209 4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.526 1.729 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.851 -0.257 3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.084 0.633 2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.425 -0.845 2.582 1.00 0.00 H new ATOM 128 N LYS A 10 -3.610 2.101 3.516 1.00 0.00 N ATOM 129 CA LYS A 10 -2.649 1.011 3.526 1.00 0.00 C ATOM 130 C LYS A 10 -3.268 -0.214 2.851 1.00 0.00 C ATOM 131 O LYS A 10 -3.905 -1.036 3.510 1.00 0.00 O ATOM 132 CB LYS A 10 -2.156 0.745 4.950 1.00 0.00 C ATOM 133 CG LYS A 10 -3.326 0.455 5.891 1.00 0.00 C ATOM 134 CD LYS A 10 -3.497 1.578 6.917 1.00 0.00 C ATOM 135 CE LYS A 10 -4.666 1.286 7.860 1.00 0.00 C ATOM 136 NZ LYS A 10 -4.823 2.380 8.844 1.00 0.00 N ATOM 0 H LYS A 10 -3.351 2.904 4.090 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.762 1.279 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.468 -0.101 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.599 1.609 5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.243 0.343 5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.157 -0.490 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.579 1.691 7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.668 2.523 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.585 1.171 7.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.495 0.343 8.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.621 2.166 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.952 2.471 9.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.007 3.273 8.344 1.00 0.00 H new ATOM 149 N PRO A 11 -3.054 -0.303 1.511 1.00 0.00 N ATOM 150 CA PRO A 11 -3.583 -1.415 0.739 1.00 0.00 C ATOM 151 C PRO A 11 -2.773 -2.689 0.988 1.00 0.00 C ATOM 152 O PRO A 11 -3.314 -3.693 1.446 1.00 0.00 O ATOM 153 CB PRO A 11 -3.530 -0.950 -0.706 1.00 0.00 C ATOM 154 CG PRO A 11 -2.550 0.211 -0.736 1.00 0.00 C ATOM 155 CD PRO A 11 -2.304 0.651 0.697 1.00 0.00 C ATOM 0 HA PRO A 11 -4.603 -1.677 1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.202 -1.755 -1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.515 -0.638 -1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.615 -0.091 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.953 1.035 -1.324 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.242 0.631 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.650 1.671 0.863 1.00 0.00 H new ATOM 163 N ASN A 12 -1.488 -2.607 0.674 1.00 0.00 N ATOM 164 CA ASN A 12 -0.598 -3.740 0.857 1.00 0.00 C ATOM 165 C ASN A 12 0.706 -3.261 1.498 1.00 0.00 C ATOM 166 O ASN A 12 1.789 -3.696 1.110 1.00 0.00 O ATOM 167 CB ASN A 12 -0.255 -4.392 -0.482 1.00 0.00 C ATOM 168 CG ASN A 12 0.552 -3.439 -1.367 1.00 0.00 C ATOM 169 OD1 ASN A 12 1.770 -3.487 -1.426 1.00 0.00 O ATOM 170 ND2 ASN A 12 -0.192 -2.571 -2.046 1.00 0.00 N ATOM 0 H ASN A 12 -1.042 -1.772 0.294 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.104 -4.467 1.493 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.315 -5.305 -0.310 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.172 -4.681 -0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.253 -1.891 -2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.207 -2.585 -1.950 1.00 0.00 H new ATOM 177 N VAL A 13 0.558 -2.372 2.470 1.00 0.00 N ATOM 178 CA VAL A 13 1.712 -1.829 3.169 1.00 0.00 C ATOM 179 C VAL A 13 1.469 -1.904 4.677 1.00 0.00 C ATOM 180 O VAL A 13 0.351 -2.165 5.118 1.00 0.00 O ATOM 181 CB VAL A 13 1.999 -0.409 2.679 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.084 -0.362 1.152 1.00 0.00 C ATOM 183 CG2 VAL A 13 0.948 0.574 3.200 1.00 0.00 C ATOM 0 H VAL A 13 -0.342 -2.014 2.790 1.00 0.00 H new ATOM 0 HA VAL A 13 2.603 -2.419 2.953 1.00 0.00 H new ATOM 0 HB VAL A 13 2.967 -0.107 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.289 0.659 0.830 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.886 -1.017 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.138 -0.694 0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.176 1.576 2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.038 0.275 2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.957 0.572 4.290 1.00 0.00 H new ATOM 193 N PRO A 14 2.564 -1.665 5.448 1.00 0.00 N ATOM 194 CA PRO A 14 2.482 -1.702 6.898 1.00 0.00 C ATOM 195 C PRO A 14 1.784 -0.453 7.440 1.00 0.00 C ATOM 196 O PRO A 14 0.777 -0.554 8.138 1.00 0.00 O ATOM 197 CB PRO A 14 3.921 -1.831 7.370 1.00 0.00 C ATOM 198 CG PRO A 14 4.785 -1.395 6.198 1.00 0.00 C ATOM 199 CD PRO A 14 3.904 -1.352 4.960 1.00 0.00 C ATOM 0 HA PRO A 14 1.881 -2.534 7.264 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.103 -1.205 8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.146 -2.857 7.661 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.222 -0.415 6.390 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.612 -2.090 6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.934 -0.371 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.233 -2.076 4.214 1.00 0.00 H new ATOM 207 N THR A 15 2.349 0.696 7.099 1.00 0.00 N ATOM 208 CA THR A 15 1.794 1.963 7.542 1.00 0.00 C ATOM 209 C THR A 15 2.084 3.062 6.517 1.00 0.00 C ATOM 210 O THR A 15 3.074 3.782 6.637 1.00 0.00 O ATOM 211 CB THR A 15 2.357 2.266 8.932 1.00 0.00 C ATOM 212 OG1 THR A 15 1.843 1.219 9.751 1.00 0.00 O ATOM 213 CG2 THR A 15 1.766 3.539 9.540 1.00 0.00 C ATOM 0 H THR A 15 3.186 0.776 6.521 1.00 0.00 H new ATOM 0 HA THR A 15 0.708 1.912 7.619 1.00 0.00 H new ATOM 0 HB THR A 15 3.441 2.364 8.870 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.139 0.740 9.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.200 3.707 10.526 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.991 4.389 8.895 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.685 3.430 9.633 1.00 0.00 H new ATOM 221 N ILE A 16 1.203 3.154 5.532 1.00 0.00 N ATOM 222 CA ILE A 16 1.353 4.152 4.486 1.00 0.00 C ATOM 223 C ILE A 16 2.800 4.149 3.987 1.00 0.00 C ATOM 224 O ILE A 16 3.347 5.200 3.654 1.00 0.00 O ATOM 225 CB ILE A 16 0.874 5.519 4.977 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.435 5.393 5.758 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.756 6.509 3.816 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.616 5.154 4.815 1.00 0.00 C ATOM 0 H ILE A 16 0.383 2.555 5.436 1.00 0.00 H new ATOM 0 HA ILE A 16 0.721 3.907 3.632 1.00 0.00 H new ATOM 0 HB ILE A 16 1.622 5.916 5.664 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.361 4.570 6.469 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.606 6.300 6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.414 7.473 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.729 6.630 3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.041 6.130 3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.534 5.068 5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.703 5.990 4.121 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.454 4.233 4.255 1.00 0.00 H new ATOM 240 N ARG A 17 3.378 2.958 3.952 1.00 0.00 N ATOM 241 CA ARG A 17 4.751 2.805 3.501 1.00 0.00 C ATOM 242 C ARG A 17 5.639 3.881 4.130 1.00 0.00 C ATOM 243 O ARG A 17 6.132 4.768 3.436 1.00 0.00 O ATOM 244 CB ARG A 17 4.843 2.905 1.976 1.00 0.00 C ATOM 245 CG ARG A 17 5.494 1.653 1.384 1.00 0.00 C ATOM 246 CD ARG A 17 6.166 1.967 0.045 1.00 0.00 C ATOM 247 NE ARG A 17 6.419 0.713 -0.699 1.00 0.00 N ATOM 248 CZ ARG A 17 6.971 0.662 -1.930 1.00 0.00 C ATOM 249 NH1 ARG A 17 7.333 1.797 -2.566 1.00 0.00 N ATOM 250 NH2 ARG A 17 7.152 -0.513 -2.502 1.00 0.00 N ATOM 0 H ARG A 17 2.921 2.089 4.229 1.00 0.00 H new ATOM 0 HA ARG A 17 5.095 1.818 3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.846 3.034 1.555 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.422 3.786 1.700 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.232 1.258 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.740 0.878 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.530 2.628 -0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.104 2.495 0.214 1.00 0.00 H new ATOM 0 HE ARG A 17 6.160 -0.168 -0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.190 2.701 -2.116 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.749 1.750 -3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.876 -1.365 -2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.568 -0.569 -3.432 1.00 0.00 H new ATOM 263 N THR A 18 5.817 3.765 5.438 1.00 0.00 N ATOM 264 CA THR A 18 6.637 4.715 6.168 1.00 0.00 C ATOM 265 C THR A 18 7.372 4.016 7.314 1.00 0.00 C ATOM 266 O THR A 18 8.523 4.335 7.604 1.00 0.00 O ATOM 267 CB THR A 18 5.734 5.859 6.634 1.00 0.00 C ATOM 268 OG1 THR A 18 6.643 6.908 6.960 1.00 0.00 O ATOM 269 CG2 THR A 18 5.032 5.550 7.958 1.00 0.00 C ATOM 0 H THR A 18 5.407 3.027 6.010 1.00 0.00 H new ATOM 0 HA THR A 18 7.416 5.135 5.532 1.00 0.00 H new ATOM 0 HB THR A 18 4.987 6.067 5.867 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.142 7.691 7.270 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.404 6.394 8.243 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.413 4.660 7.843 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.778 5.375 8.733 1.00 0.00 H new ATOM 277 N ALA A 19 6.675 3.075 7.935 1.00 0.00 N ATOM 278 CA ALA A 19 7.245 2.329 9.042 1.00 0.00 C ATOM 279 C ALA A 19 8.305 1.363 8.508 1.00 0.00 C ATOM 280 O ALA A 19 9.461 1.411 8.927 1.00 0.00 O ATOM 281 CB ALA A 19 6.130 1.609 9.801 1.00 0.00 C ATOM 0 H ALA A 19 5.720 2.813 7.691 1.00 0.00 H new ATOM 0 HA ALA A 19 7.736 3.002 9.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.559 1.049 10.632 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.420 2.341 10.185 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.616 0.923 9.128 1.00 0.00 H new ATOM 287 N LYS A 20 7.873 0.509 7.593 1.00 0.00 N ATOM 288 CA LYS A 20 8.771 -0.466 6.996 1.00 0.00 C ATOM 289 C LYS A 20 8.664 -0.387 5.473 1.00 0.00 C ATOM 290 O LYS A 20 7.935 -1.162 4.856 1.00 0.00 O ATOM 291 CB LYS A 20 8.496 -1.863 7.560 1.00 0.00 C ATOM 292 CG LYS A 20 9.185 -2.052 8.912 1.00 0.00 C ATOM 293 CD LYS A 20 8.680 -3.317 9.612 1.00 0.00 C ATOM 294 CE LYS A 20 9.490 -3.603 10.878 1.00 0.00 C ATOM 295 NZ LYS A 20 8.938 -4.777 11.592 1.00 0.00 N ATOM 0 H LYS A 20 6.913 0.471 7.250 1.00 0.00 H new ATOM 0 HA LYS A 20 9.805 -0.240 7.255 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.422 -2.009 7.671 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.850 -2.619 6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.264 -2.117 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.999 -1.183 9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.627 -3.199 9.868 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.750 -4.166 8.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.532 -3.786 10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.474 -2.731 11.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.499 -4.958 12.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.950 -4.589 11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.976 -5.610 10.971 1.00 0.00 H new ATOM 308 N VAL A 21 9.402 0.558 4.908 1.00 0.00 N ATOM 309 CA VAL A 21 9.400 0.749 3.468 1.00 0.00 C ATOM 310 C VAL A 21 10.050 -0.462 2.796 1.00 0.00 C ATOM 311 O VAL A 21 9.631 -0.878 1.717 1.00 0.00 O ATOM 312 CB VAL A 21 10.087 2.069 3.114 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.364 2.158 1.611 1.00 0.00 C ATOM 314 CG2 VAL A 21 9.257 3.263 3.589 1.00 0.00 C ATOM 0 H VAL A 21 10.005 1.200 5.422 1.00 0.00 H new ATOM 0 HA VAL A 21 8.379 0.819 3.094 1.00 0.00 H new ATOM 0 HB VAL A 21 11.045 2.098 3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.853 3.106 1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.013 1.335 1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.424 2.096 1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.768 4.189 3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.278 3.239 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.133 3.213 4.671 1.00 0.00 H new ATOM 324 N GLN A 22 11.064 -0.994 3.462 1.00 0.00 N ATOM 325 CA GLN A 22 11.777 -2.149 2.942 1.00 0.00 C ATOM 326 C GLN A 22 10.910 -3.404 3.060 1.00 0.00 C ATOM 327 O GLN A 22 9.916 -3.545 2.350 1.00 0.00 O ATOM 328 CB GLN A 22 13.114 -2.337 3.662 1.00 0.00 C ATOM 329 CG GLN A 22 13.952 -3.424 2.985 1.00 0.00 C ATOM 330 CD GLN A 22 15.332 -3.537 3.636 1.00 0.00 C ATOM 331 OE1 GLN A 22 16.336 -3.093 3.106 1.00 0.00 O ATOM 332 NE2 GLN A 22 15.325 -4.156 4.814 1.00 0.00 N ATOM 0 H GLN A 22 11.409 -0.647 4.357 1.00 0.00 H new ATOM 0 HA GLN A 22 11.991 -1.976 1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 22 13.665 -1.397 3.665 1.00 0.00 H new ATOM 0 HB3 GLN A 22 12.936 -2.605 4.703 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.435 -4.381 3.052 1.00 0.00 H new ATOM 0 HG3 GLN A 22 14.063 -3.195 1.925 1.00 0.00 H new ATOM 0 HE21 GLN A 22 14.448 -4.504 5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 22 16.196 -4.282 5.329 1.00 0.00 H new TER 341 GLN A 22