USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 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 NoAdj-H: A 11 HIS HE2 : A 11 HIS NE2 : A 19 ZNZN :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -122:sc= -0.208 (180deg=-0.805) USER MOD Single : A 5 ASN : amide:sc= -0.021 K(o=-0.021,f=-1!) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0.229 (180deg=0.224) USER MOD Single : A 15 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.285 -6.564 3.719 1.00 0.00 N ATOM 2 CA VAL A 1 -1.267 -5.636 4.850 1.00 0.00 C ATOM 3 C VAL A 1 -0.048 -4.757 4.806 1.00 0.00 C ATOM 4 O VAL A 1 1.006 -5.172 5.009 1.00 0.00 O ATOM 5 CB VAL A 1 -1.431 -6.429 6.170 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.168 -7.185 6.557 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.900 -5.532 7.302 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.136 -7.160 3.772 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.294 -6.026 2.829 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.438 -7.167 3.751 1.00 0.00 H new ATOM 0 HA VAL A 1 -2.112 -4.950 4.789 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.204 -7.176 5.988 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.338 -7.724 7.489 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.087 -7.894 5.770 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.652 -6.479 6.690 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.005 -6.121 8.213 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.170 -4.739 7.464 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -2.863 -5.091 7.042 1.00 0.00 H new ATOM 19 N LYS A 2 -0.254 -3.518 4.519 1.00 0.00 N ATOM 20 CA LYS A 2 0.731 -2.473 4.276 1.00 0.00 C ATOM 21 C LYS A 2 1.196 -2.457 2.845 1.00 0.00 C ATOM 22 O LYS A 2 1.290 -3.407 2.207 1.00 0.00 O ATOM 23 CB LYS A 2 1.930 -2.546 5.224 1.00 0.00 C ATOM 24 CG LYS A 2 3.136 -3.283 4.662 1.00 0.00 C ATOM 25 CD LYS A 2 4.159 -3.691 5.699 1.00 0.00 C ATOM 26 CE LYS A 2 3.581 -4.143 6.998 1.00 0.00 C ATOM 27 NZ LYS A 2 3.384 -3.169 7.941 1.00 0.00 N ATOM 0 H LYS A 2 -1.204 -3.157 4.436 1.00 0.00 H new ATOM 0 HA LYS A 2 0.214 -1.536 4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.231 -1.532 5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.618 -3.036 6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.790 -4.175 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.621 -2.648 3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.771 -4.495 5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.824 -2.848 5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.624 -4.626 6.798 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.239 -4.902 7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.913 -3.409 8.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.719 -2.256 7.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.370 -3.101 8.164 1.00 0.00 H new ATOM 41 N CYS A 3 1.470 -1.282 2.383 1.00 0.00 N ATOM 42 CA CYS A 3 1.602 -0.910 0.963 1.00 0.00 C ATOM 43 C CYS A 3 2.923 -1.359 0.423 1.00 0.00 C ATOM 44 O CYS A 3 3.913 -0.858 0.733 1.00 0.00 O ATOM 45 CB CYS A 3 1.403 0.607 0.813 1.00 0.00 C ATOM 46 SG CYS A 3 1.272 1.184 -0.894 1.00 0.00 S ATOM 0 H CYS A 3 1.622 -0.487 3.004 1.00 0.00 H new ATOM 0 HA CYS A 3 0.832 -1.413 0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.500 0.897 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.237 1.119 1.292 1.00 0.00 H new ATOM 51 N PHE A 4 2.886 -2.347 -0.394 1.00 0.00 N ATOM 52 CA PHE A 4 4.005 -2.985 -1.089 1.00 0.00 C ATOM 53 C PHE A 4 5.023 -2.009 -1.578 1.00 0.00 C ATOM 54 O PHE A 4 6.162 -2.157 -1.392 1.00 0.00 O ATOM 55 CB PHE A 4 3.521 -3.909 -2.245 1.00 0.00 C ATOM 56 CG PHE A 4 4.227 -5.235 -2.248 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.570 -5.389 -1.900 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.481 -6.360 -2.609 1.00 0.00 C ATOM 59 CE1 PHE A 4 6.144 -6.662 -1.828 1.00 0.00 C ATOM 60 CE2 PHE A 4 4.017 -7.634 -2.502 1.00 0.00 C ATOM 61 CZ PHE A 4 5.353 -7.786 -2.123 1.00 0.00 C ATOM 0 H PHE A 4 1.999 -2.790 -0.633 1.00 0.00 H new ATOM 0 HA PHE A 4 4.498 -3.607 -0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.447 -4.072 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.686 -3.410 -3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.171 -4.518 -1.685 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.473 -6.235 -2.976 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.181 -6.780 -1.550 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.407 -8.501 -2.710 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.782 -8.775 -2.056 1.00 0.00 H new ATOM 71 N ASN A 5 4.569 -0.996 -2.223 1.00 0.00 N ATOM 72 CA ASN A 5 5.362 0.066 -2.872 1.00 0.00 C ATOM 73 C ASN A 5 5.967 0.945 -1.833 1.00 0.00 C ATOM 74 O ASN A 5 7.113 1.058 -1.690 1.00 0.00 O ATOM 75 CB ASN A 5 4.535 0.747 -3.964 1.00 0.00 C ATOM 76 CG ASN A 5 5.341 1.691 -4.830 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.548 1.485 -5.041 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.689 2.734 -5.342 1.00 0.00 N ATOM 0 H ASN A 5 3.566 -0.847 -2.338 1.00 0.00 H new ATOM 0 HA ASN A 5 6.219 -0.337 -3.412 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.083 -0.017 -4.596 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.719 1.300 -3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.182 3.403 -5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.697 2.864 -5.142 1.00 0.00 H new ATOM 85 N CYS A 6 5.134 1.629 -1.082 1.00 0.00 N ATOM 86 CA CYS A 6 5.410 2.902 -0.432 1.00 0.00 C ATOM 87 C CYS A 6 5.619 2.858 1.038 1.00 0.00 C ATOM 88 O CYS A 6 5.925 3.825 1.609 1.00 0.00 O ATOM 89 CB CYS A 6 4.443 4.009 -0.873 1.00 0.00 C ATOM 90 SG CYS A 6 3.006 4.247 0.174 1.00 0.00 S ATOM 0 H CYS A 6 4.188 1.297 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 6 6.399 3.168 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.993 4.949 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.101 3.786 -1.884 1.00 0.00 H new ATOM 95 N GLY A 7 5.460 1.738 1.647 1.00 0.00 N ATOM 96 CA GLY A 7 5.754 1.439 3.050 1.00 0.00 C ATOM 97 C GLY A 7 4.574 1.646 3.952 1.00 0.00 C ATOM 98 O GLY A 7 4.419 1.042 4.928 1.00 0.00 O ATOM 0 H GLY A 7 5.091 0.922 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.091 0.406 3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.577 2.070 3.386 1.00 0.00 H new ATOM 102 N LYS A 8 3.735 2.571 3.590 1.00 0.00 N ATOM 103 CA LYS A 8 2.788 3.272 4.459 1.00 0.00 C ATOM 104 C LYS A 8 1.591 2.426 4.797 1.00 0.00 C ATOM 105 O LYS A 8 1.057 1.756 4.033 1.00 0.00 O ATOM 106 CB LYS A 8 2.383 4.640 3.955 1.00 0.00 C ATOM 107 CG LYS A 8 3.323 5.763 4.464 1.00 0.00 C ATOM 108 CD LYS A 8 3.308 5.939 5.947 1.00 0.00 C ATOM 109 CE LYS A 8 2.418 7.047 6.438 1.00 0.00 C ATOM 110 NZ LYS A 8 2.393 7.221 7.793 1.00 0.00 N ATOM 0 H LYS A 8 3.677 2.888 2.622 1.00 0.00 H new ATOM 0 HA LYS A 8 3.337 3.453 5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.383 4.637 2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.362 4.853 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.342 5.543 4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.037 6.704 3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.989 5.004 6.407 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.326 6.131 6.287 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.739 7.980 5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.402 6.853 6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.715 7.971 8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.105 6.333 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.341 7.491 8.126 1.00 0.00 H new ATOM 124 N GLU A 9 1.207 2.498 6.038 1.00 0.00 N ATOM 125 CA GLU A 9 0.305 1.569 6.733 1.00 0.00 C ATOM 126 C GLU A 9 -1.121 2.023 6.623 1.00 0.00 C ATOM 127 O GLU A 9 -1.609 2.739 7.386 1.00 0.00 O ATOM 128 CB GLU A 9 0.795 1.455 8.180 1.00 0.00 C ATOM 129 CG GLU A 9 0.408 2.282 9.261 1.00 0.00 C ATOM 130 CD GLU A 9 0.557 3.763 9.087 1.00 0.00 C ATOM 131 OE1 GLU A 9 1.524 4.297 8.572 1.00 0.00 O ATOM 132 OE2 GLU A 9 -0.425 4.394 9.532 1.00 0.00 O ATOM 0 H GLU A 9 1.526 3.250 6.649 1.00 0.00 H new ATOM 0 HA GLU A 9 0.324 0.580 6.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.559 0.437 8.490 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.881 1.529 8.129 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.638 2.073 9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.988 1.986 10.135 1.00 0.00 H new ATOM 139 N GLY A 10 -1.768 1.577 5.591 1.00 0.00 N ATOM 140 CA GLY A 10 -3.006 2.136 5.040 1.00 0.00 C ATOM 141 C GLY A 10 -3.631 1.228 4.021 1.00 0.00 C ATOM 142 O GLY A 10 -4.622 0.665 4.207 1.00 0.00 O ATOM 0 H GLY A 10 -1.443 0.765 5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.714 2.314 5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.795 3.103 4.583 1.00 0.00 H new ATOM 146 N HIS A 11 -3.007 1.152 2.892 1.00 0.00 N ATOM 147 CA HIS A 11 -3.616 0.841 1.583 1.00 0.00 C ATOM 148 C HIS A 11 -2.724 -0.064 0.789 1.00 0.00 C ATOM 149 O HIS A 11 -1.600 -0.165 1.027 1.00 0.00 O ATOM 150 CB HIS A 11 -3.895 2.151 0.779 1.00 0.00 C ATOM 151 CG HIS A 11 -2.652 2.978 0.652 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.330 4.087 1.399 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.579 2.786 -0.172 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.026 4.317 1.280 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.576 3.624 0.253 1.00 0.00 N ATOM 0 H HIS A 11 -2.002 1.309 2.824 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.563 0.332 1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.272 1.900 -0.212 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.672 2.730 1.278 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.983 4.641 1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.528 2.101 -1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.437 4.961 1.916 1.00 0.00 H new ATOM 163 N ILE A 12 -3.290 -0.728 -0.178 1.00 0.00 N ATOM 164 CA ILE A 12 -2.625 -1.574 -1.148 1.00 0.00 C ATOM 165 C ILE A 12 -2.021 -0.751 -2.272 1.00 0.00 C ATOM 166 O ILE A 12 -2.363 0.312 -2.521 1.00 0.00 O ATOM 167 CB ILE A 12 -3.520 -2.749 -1.684 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.917 -2.255 -2.070 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.548 -3.969 -0.732 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.719 -3.219 -2.994 1.00 0.00 C ATOM 0 H ILE A 12 -4.299 -0.695 -0.326 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.809 -2.063 -0.615 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.052 -3.115 -2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.492 -2.086 -1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.821 -1.291 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.182 -4.747 -1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.536 -4.355 -0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.945 -3.666 0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.695 -2.785 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.172 -3.370 -3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.853 -4.177 -2.492 1.00 0.00 H new ATOM 182 N ALA A 13 -1.067 -1.341 -2.909 1.00 0.00 N ATOM 183 CA ALA A 13 -0.075 -0.736 -3.793 1.00 0.00 C ATOM 184 C ALA A 13 -0.752 -0.184 -5.046 1.00 0.00 C ATOM 185 O ALA A 13 -0.347 0.726 -5.605 1.00 0.00 O ATOM 186 CB ALA A 13 0.964 -1.805 -4.192 1.00 0.00 C ATOM 0 H ALA A 13 -0.932 -2.349 -2.831 1.00 0.00 H new ATOM 0 HA ALA A 13 0.419 0.084 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.708 -1.360 -4.852 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.455 -2.187 -3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.463 -2.624 -4.709 1.00 0.00 H new ATOM 192 N ARG A 14 -1.693 -0.947 -5.494 1.00 0.00 N ATOM 193 CA ARG A 14 -1.964 -1.156 -6.948 1.00 0.00 C ATOM 194 C ARG A 14 -2.451 0.121 -7.548 1.00 0.00 C ATOM 195 O ARG A 14 -2.273 0.399 -8.652 1.00 0.00 O ATOM 196 CB ARG A 14 -2.930 -2.311 -7.153 1.00 0.00 C ATOM 197 CG ARG A 14 -3.439 -2.486 -8.577 1.00 0.00 C ATOM 198 CD ARG A 14 -2.817 -3.664 -9.246 1.00 0.00 C ATOM 199 NE ARG A 14 -1.465 -3.916 -8.767 1.00 0.00 N ATOM 200 CZ ARG A 14 -0.919 -5.134 -8.724 1.00 0.00 C ATOM 201 NH1 ARG A 14 -1.508 -6.180 -9.293 1.00 0.00 N ATOM 202 NH2 ARG A 14 0.246 -5.303 -8.096 1.00 0.00 N ATOM 0 H ARG A 14 -2.324 -1.466 -4.884 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.044 -1.433 -7.463 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.439 -3.234 -6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.786 -2.169 -6.493 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.522 -2.606 -8.564 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.225 -1.586 -9.153 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.433 -4.546 -9.072 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.794 -3.498 -10.323 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.908 -3.123 -8.449 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.398 -6.063 -9.777 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.070 -7.100 -9.246 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.708 -4.507 -7.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.674 -6.228 -8.056 1.00 0.00 H new ATOM 216 N ASN A 15 -3.094 0.909 -6.736 1.00 0.00 N ATOM 217 CA ASN A 15 -3.540 2.276 -7.012 1.00 0.00 C ATOM 218 C ASN A 15 -3.388 3.193 -5.835 1.00 0.00 C ATOM 219 O ASN A 15 -4.064 4.122 -5.671 1.00 0.00 O ATOM 220 CB ASN A 15 -4.947 2.248 -7.632 1.00 0.00 C ATOM 221 CG ASN A 15 -5.442 3.613 -8.052 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.618 3.955 -7.846 1.00 0.00 O ATOM 223 ND2 ASN A 15 -4.555 4.411 -8.647 1.00 0.00 N ATOM 0 H ASN A 15 -3.346 0.608 -5.794 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.877 2.720 -7.755 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.941 1.588 -8.500 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.645 1.821 -6.912 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.833 5.344 -8.953 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.599 4.089 -8.796 1.00 0.00 H new ATOM 230 N CYS A 16 -2.440 2.910 -5.014 1.00 0.00 N ATOM 231 CA CYS A 16 -1.737 3.818 -4.094 1.00 0.00 C ATOM 232 C CYS A 16 -1.730 5.223 -4.606 1.00 0.00 C ATOM 233 O CYS A 16 -1.659 5.460 -5.736 1.00 0.00 O ATOM 234 CB CYS A 16 -0.297 3.269 -3.915 1.00 0.00 C ATOM 235 SG CYS A 16 0.800 4.333 -2.988 1.00 0.00 S ATOM 0 H CYS A 16 -2.083 1.957 -4.940 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.250 3.853 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.351 2.302 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.135 3.094 -4.900 1.00 0.00 H new ATOM 240 N ARG A 17 -1.808 6.152 -3.712 1.00 0.00 N ATOM 241 CA ARG A 17 -1.962 7.592 -3.955 1.00 0.00 C ATOM 242 C ARG A 17 -0.664 8.317 -3.736 1.00 0.00 C ATOM 243 O ARG A 17 -0.596 9.299 -3.141 1.00 0.00 O ATOM 244 CB ARG A 17 -3.095 8.180 -3.113 1.00 0.00 C ATOM 245 CG ARG A 17 -2.778 8.406 -1.643 1.00 0.00 C ATOM 246 CD ARG A 17 -2.848 9.853 -1.286 1.00 0.00 C ATOM 247 NE ARG A 17 -2.809 10.072 0.153 1.00 0.00 N ATOM 248 CZ ARG A 17 -3.085 11.247 0.723 1.00 0.00 C ATOM 249 NH1 ARG A 17 -3.588 12.259 0.023 1.00 0.00 N ATOM 250 NH2 ARG A 17 -2.852 11.410 2.026 1.00 0.00 N ATOM 0 H ARG A 17 -1.765 5.935 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.238 7.730 -5.000 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.392 9.133 -3.552 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.956 7.515 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.480 7.844 -1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.782 8.023 -1.421 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.017 10.380 -1.754 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.765 10.280 -1.691 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.558 9.288 0.756 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.772 12.148 -0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.790 13.147 0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.467 10.642 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.059 12.303 2.473 1.00 0.00 H new ATOM 264 N ALA A 18 0.372 7.770 -4.285 1.00 0.00 N ATOM 265 CA ALA A 18 1.767 8.195 -4.144 1.00 0.00 C ATOM 266 C ALA A 18 2.234 8.892 -5.413 1.00 0.00 C ATOM 267 O ALA A 18 3.133 8.403 -6.110 1.00 0.00 O ATOM 268 CB ALA A 18 2.651 6.997 -3.810 1.00 0.00 C ATOM 269 OXT ALA A 18 1.659 9.964 -5.694 1.00 0.00 O ATOM 0 H ALA A 18 0.281 6.955 -4.891 1.00 0.00 H new ATOM 0 HA ALA A 18 1.843 8.907 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.685 7.325 -3.708 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.318 6.549 -2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.582 6.260 -4.610 1.00 0.00 H new TER 275 ALA A 18 HETATM 276 ZN ZN A 19 1.110 3.493 -0.868 1.00 0.00 ZN