USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0692 K(o=-0.069,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.581 K(o=-0.58,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.259 -6.123 5.959 1.00 0.00 N ATOM 2 CA VAL A 1 -1.256 -5.158 5.504 1.00 0.00 C ATOM 3 C VAL A 1 -0.658 -3.780 5.381 1.00 0.00 C ATOM 4 O VAL A 1 -0.974 -2.911 6.063 1.00 0.00 O ATOM 5 CB VAL A 1 -2.505 -5.227 6.415 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.233 -4.695 7.816 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.693 -4.522 5.784 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.696 -7.064 6.035 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.525 -6.160 5.277 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.105 -5.834 6.889 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.590 -5.414 4.499 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.755 -6.283 6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.141 -4.766 8.415 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.444 -5.285 8.282 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.919 -3.653 7.755 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.553 -4.590 6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.447 -3.474 5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.934 -4.996 4.832 1.00 0.00 H new ATOM 19 N LYS A 2 0.236 -3.651 4.458 1.00 0.00 N ATOM 20 CA LYS A 2 1.110 -2.491 4.243 1.00 0.00 C ATOM 21 C LYS A 2 1.483 -2.370 2.788 1.00 0.00 C ATOM 22 O LYS A 2 1.693 -3.288 2.127 1.00 0.00 O ATOM 23 CB LYS A 2 2.376 -2.592 5.097 1.00 0.00 C ATOM 24 CG LYS A 2 2.945 -4.009 5.198 1.00 0.00 C ATOM 25 CD LYS A 2 4.320 -4.148 4.586 1.00 0.00 C ATOM 26 CE LYS A 2 4.702 -5.561 4.266 1.00 0.00 C ATOM 27 NZ LYS A 2 5.080 -6.329 5.331 1.00 0.00 N ATOM 0 H LYS A 2 0.405 -4.390 3.776 1.00 0.00 H new ATOM 0 HA LYS A 2 0.559 -1.600 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.138 -1.934 4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.156 -2.227 6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.991 -4.300 6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.264 -4.702 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.362 -3.555 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.056 -3.729 5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.857 -6.044 3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.521 -5.542 3.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.323 -7.285 5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.909 -5.901 5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.297 -6.387 6.013 1.00 0.00 H new ATOM 41 N CYS A 3 1.537 -1.161 2.340 1.00 0.00 N ATOM 42 CA CYS A 3 1.537 -0.761 0.923 1.00 0.00 C ATOM 43 C CYS A 3 2.799 -1.205 0.248 1.00 0.00 C ATOM 44 O CYS A 3 3.774 -0.589 0.297 1.00 0.00 O ATOM 45 CB CYS A 3 1.330 0.751 0.805 1.00 0.00 C ATOM 46 SG CYS A 3 1.206 1.352 -0.896 1.00 0.00 S ATOM 0 H CYS A 3 1.586 -0.359 2.968 1.00 0.00 H new ATOM 0 HA CYS A 3 0.709 -1.253 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.422 1.025 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.158 1.259 1.299 1.00 0.00 H new ATOM 51 N PHE A 4 2.742 -2.316 -0.386 1.00 0.00 N ATOM 52 CA PHE A 4 3.798 -3.062 -1.046 1.00 0.00 C ATOM 53 C PHE A 4 4.871 -2.235 -1.672 1.00 0.00 C ATOM 54 O PHE A 4 5.973 -2.608 -1.732 1.00 0.00 O ATOM 55 CB PHE A 4 3.226 -4.070 -2.096 1.00 0.00 C ATOM 56 CG PHE A 4 3.868 -5.422 -2.009 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.163 -5.628 -1.534 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.109 -6.520 -2.425 1.00 0.00 C ATOM 59 CE1 PHE A 4 5.698 -6.918 -1.460 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.627 -7.804 -2.381 1.00 0.00 C ATOM 61 CZ PHE A 4 4.915 -8.006 -1.881 1.00 0.00 C ATOM 0 H PHE A 4 1.850 -2.802 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 4 4.277 -3.604 -0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.151 -4.172 -1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.372 -3.667 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.758 -4.783 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.103 -6.365 -2.786 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.698 -7.076 -1.085 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.040 -8.641 -2.730 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.313 -9.008 -1.817 1.00 0.00 H new ATOM 71 N ASN A 5 4.517 -1.099 -2.141 1.00 0.00 N ATOM 72 CA ASN A 5 5.389 -0.059 -2.717 1.00 0.00 C ATOM 73 C ASN A 5 5.931 0.832 -1.664 1.00 0.00 C ATOM 74 O ASN A 5 7.063 0.876 -1.388 1.00 0.00 O ATOM 75 CB ASN A 5 4.677 0.589 -3.912 1.00 0.00 C ATOM 76 CG ASN A 5 5.605 1.377 -4.806 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.799 1.054 -4.926 1.00 0.00 O ATOM 78 ND2 ASN A 5 5.076 2.420 -5.448 1.00 0.00 N ATOM 0 H ASN A 5 3.537 -0.816 -2.149 1.00 0.00 H new ATOM 0 HA ASN A 5 6.300 -0.479 -3.143 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.190 -0.188 -4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.892 1.249 -3.544 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.657 2.987 -6.066 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.091 2.651 -5.321 1.00 0.00 H new ATOM 85 N CYS A 6 5.079 1.625 -1.058 1.00 0.00 N ATOM 86 CA CYS A 6 5.378 2.923 -0.461 1.00 0.00 C ATOM 87 C CYS A 6 5.598 2.911 1.009 1.00 0.00 C ATOM 88 O CYS A 6 5.933 3.879 1.559 1.00 0.00 O ATOM 89 CB CYS A 6 4.431 4.031 -0.924 1.00 0.00 C ATOM 90 SG CYS A 6 3.024 4.370 0.135 1.00 0.00 S ATOM 0 H CYS A 6 4.096 1.373 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 6 6.359 3.174 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.007 4.950 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.058 3.770 -1.915 1.00 0.00 H new ATOM 95 N GLY A 7 5.414 1.805 1.639 1.00 0.00 N ATOM 96 CA GLY A 7 5.706 1.527 3.047 1.00 0.00 C ATOM 97 C GLY A 7 4.525 1.763 3.942 1.00 0.00 C ATOM 98 O GLY A 7 4.358 1.167 4.921 1.00 0.00 O ATOM 0 H GLY A 7 5.025 0.989 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.032 0.492 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.535 2.156 3.373 1.00 0.00 H new ATOM 102 N LYS A 8 3.705 2.698 3.568 1.00 0.00 N ATOM 103 CA LYS A 8 2.747 3.404 4.420 1.00 0.00 C ATOM 104 C LYS A 8 1.550 2.553 4.745 1.00 0.00 C ATOM 105 O LYS A 8 1.007 1.894 3.976 1.00 0.00 O ATOM 106 CB LYS A 8 2.345 4.769 3.901 1.00 0.00 C ATOM 107 CG LYS A 8 3.288 5.895 4.400 1.00 0.00 C ATOM 108 CD LYS A 8 3.329 6.012 5.894 1.00 0.00 C ATOM 109 CE LYS A 8 3.411 7.421 6.406 1.00 0.00 C ATOM 110 NZ LYS A 8 4.650 7.996 6.359 1.00 0.00 N ATOM 0 H LYS A 8 3.671 3.022 2.601 1.00 0.00 H new ATOM 0 HA LYS A 8 3.281 3.597 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.346 4.755 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.325 4.988 4.216 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.296 5.707 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.964 6.846 3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.438 5.540 6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.188 5.453 6.266 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.722 8.038 5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.063 7.434 7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.598 8.965 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.314 7.438 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.983 8.024 5.374 1.00 0.00 H new ATOM 124 N GLU A 9 1.178 2.585 5.992 1.00 0.00 N ATOM 125 CA GLU A 9 0.407 1.557 6.710 1.00 0.00 C ATOM 126 C GLU A 9 -1.060 1.861 6.675 1.00 0.00 C ATOM 127 O GLU A 9 -1.610 2.406 7.532 1.00 0.00 O ATOM 128 CB GLU A 9 0.989 1.471 8.122 1.00 0.00 C ATOM 129 CG GLU A 9 0.564 2.190 9.263 1.00 0.00 C ATOM 130 CD GLU A 9 0.584 3.686 9.200 1.00 0.00 C ATOM 131 OE1 GLU A 9 0.450 4.337 8.180 1.00 0.00 O ATOM 132 OE2 GLU A 9 0.750 4.202 10.328 1.00 0.00 O ATOM 0 H GLU A 9 1.411 3.375 6.593 1.00 0.00 H new ATOM 0 HA GLU A 9 0.493 0.580 6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.919 0.419 8.400 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.049 1.702 8.013 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.455 1.879 9.493 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.188 1.883 10.102 1.00 0.00 H new ATOM 139 N GLY A 10 -1.682 1.484 5.599 1.00 0.00 N ATOM 140 CA GLY A 10 -3.008 1.929 5.163 1.00 0.00 C ATOM 141 C GLY A 10 -3.556 1.066 4.061 1.00 0.00 C ATOM 142 O GLY A 10 -4.435 0.334 4.215 1.00 0.00 O ATOM 0 H GLY A 10 -1.267 0.816 4.949 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.693 1.913 6.011 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.949 2.962 4.820 1.00 0.00 H new ATOM 146 N HIS A 11 -2.997 1.229 2.908 1.00 0.00 N ATOM 147 CA HIS A 11 -3.616 0.960 1.596 1.00 0.00 C ATOM 148 C HIS A 11 -2.726 0.079 0.769 1.00 0.00 C ATOM 149 O HIS A 11 -1.597 -0.014 0.989 1.00 0.00 O ATOM 150 CB HIS A 11 -3.907 2.286 0.828 1.00 0.00 C ATOM 151 CG HIS A 11 -2.677 3.126 0.697 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.353 4.222 1.459 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.622 2.970 -0.156 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.065 4.496 1.299 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.615 3.802 0.272 1.00 0.00 N ATOM 0 H HIS A 11 -2.040 1.572 2.821 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.563 0.450 1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.298 2.055 -0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.679 2.849 1.352 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.999 4.742 2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.585 2.312 -1.012 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.483 5.173 1.907 1.00 0.00 H new ATOM 163 N ILE A 12 -3.300 -0.574 -0.199 1.00 0.00 N ATOM 164 CA ILE A 12 -2.651 -1.434 -1.165 1.00 0.00 C ATOM 165 C ILE A 12 -1.972 -0.635 -2.261 1.00 0.00 C ATOM 166 O ILE A 12 -2.237 0.450 -2.504 1.00 0.00 O ATOM 167 CB ILE A 12 -3.604 -2.551 -1.739 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.992 -1.987 -2.039 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.642 -3.814 -0.840 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.820 -2.786 -3.088 1.00 0.00 C ATOM 0 H ILE A 12 -4.307 -0.520 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.869 -1.967 -0.624 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.187 -2.885 -2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.558 -1.945 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.881 -0.962 -2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.312 -4.553 -1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.640 -4.235 -0.761 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.001 -3.543 0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.788 -2.305 -3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.283 -2.807 -4.036 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.970 -3.806 -2.733 1.00 0.00 H new ATOM 182 N ALA A 13 -1.041 -1.277 -2.883 1.00 0.00 N ATOM 183 CA ALA A 13 0.007 -0.728 -3.740 1.00 0.00 C ATOM 184 C ALA A 13 -0.623 -0.153 -5.012 1.00 0.00 C ATOM 185 O ALA A 13 -0.219 0.782 -5.515 1.00 0.00 O ATOM 186 CB ALA A 13 0.991 -1.854 -4.116 1.00 0.00 C ATOM 0 H ALA A 13 -0.970 -2.292 -2.811 1.00 0.00 H new ATOM 0 HA ALA A 13 0.538 0.063 -3.212 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.777 -1.452 -4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.436 -2.266 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.457 -2.641 -4.648 1.00 0.00 H new ATOM 192 N ARG A 14 -1.513 -0.939 -5.519 1.00 0.00 N ATOM 193 CA ARG A 14 -1.741 -1.072 -6.993 1.00 0.00 C ATOM 194 C ARG A 14 -2.311 0.207 -7.510 1.00 0.00 C ATOM 195 O ARG A 14 -2.114 0.598 -8.575 1.00 0.00 O ATOM 196 CB ARG A 14 -2.620 -2.276 -7.291 1.00 0.00 C ATOM 197 CG ARG A 14 -2.450 -2.881 -8.677 1.00 0.00 C ATOM 198 CD ARG A 14 -2.440 -4.370 -8.635 1.00 0.00 C ATOM 199 NE ARG A 14 -3.465 -4.909 -7.754 1.00 0.00 N ATOM 200 CZ ARG A 14 -3.210 -5.367 -6.526 1.00 0.00 C ATOM 201 NH1 ARG A 14 -2.024 -5.190 -5.950 1.00 0.00 N ATOM 202 NH2 ARG A 14 -4.168 -6.011 -5.859 1.00 0.00 N ATOM 0 H ARG A 14 -2.126 -1.527 -4.954 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.798 -1.251 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.414 -3.047 -6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.663 -1.983 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.259 -2.541 -9.323 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.519 -2.524 -9.117 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.589 -4.760 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.461 -4.714 -8.302 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.427 -4.938 -8.092 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.284 -4.695 -6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.854 -5.550 -5.011 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.083 -6.149 -6.288 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.986 -6.366 -4.920 1.00 0.00 H new ATOM 216 N ASN A 15 -3.051 0.860 -6.669 1.00 0.00 N ATOM 217 CA ASN A 15 -3.657 2.187 -6.861 1.00 0.00 C ATOM 218 C ASN A 15 -3.492 3.066 -5.643 1.00 0.00 C ATOM 219 O ASN A 15 -4.192 3.952 -5.390 1.00 0.00 O ATOM 220 CB ASN A 15 -5.067 2.037 -7.394 1.00 0.00 C ATOM 221 CG ASN A 15 -6.167 2.242 -6.360 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.610 3.372 -6.119 1.00 0.00 O ATOM 223 ND2 ASN A 15 -6.635 1.138 -5.776 1.00 0.00 N ATOM 0 H ASN A 15 -3.278 0.470 -5.754 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.118 2.739 -7.631 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.212 2.752 -8.204 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.174 1.041 -7.824 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.393 1.203 -5.096 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.235 0.229 -6.009 1.00 0.00 H new ATOM 230 N CYS A 16 -2.429 2.843 -4.943 1.00 0.00 N ATOM 231 CA CYS A 16 -1.661 3.824 -4.149 1.00 0.00 C ATOM 232 C CYS A 16 -1.616 5.133 -4.883 1.00 0.00 C ATOM 233 O CYS A 16 -1.724 5.194 -6.034 1.00 0.00 O ATOM 234 CB CYS A 16 -0.243 3.255 -3.921 1.00 0.00 C ATOM 235 SG CYS A 16 0.875 4.343 -3.040 1.00 0.00 S ATOM 0 H CYS A 16 -2.021 1.910 -4.888 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.132 4.001 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.327 2.320 -3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.196 3.014 -4.889 1.00 0.00 H new ATOM 240 N ARG A 17 -1.423 6.182 -4.155 1.00 0.00 N ATOM 241 CA ARG A 17 -1.009 7.507 -4.635 1.00 0.00 C ATOM 242 C ARG A 17 0.491 7.635 -4.628 1.00 0.00 C ATOM 243 O ARG A 17 1.049 8.211 -3.805 1.00 0.00 O ATOM 244 CB ARG A 17 -1.666 8.630 -3.829 1.00 0.00 C ATOM 245 CG ARG A 17 -2.861 9.286 -4.511 1.00 0.00 C ATOM 246 CD ARG A 17 -4.116 9.088 -3.730 1.00 0.00 C ATOM 247 NE ARG A 17 -4.832 10.338 -3.519 1.00 0.00 N ATOM 248 CZ ARG A 17 -6.163 10.424 -3.482 1.00 0.00 C ATOM 249 NH1 ARG A 17 -6.930 9.338 -3.471 1.00 0.00 N ATOM 250 NH2 ARG A 17 -6.738 11.626 -3.454 1.00 0.00 N ATOM 0 H ARG A 17 -1.552 6.161 -3.143 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.351 7.607 -5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.988 8.229 -2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.918 9.395 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.671 10.353 -4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.984 8.869 -5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.762 8.385 -4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.876 8.641 -2.765 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.288 11.192 -3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.503 8.412 -3.491 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.945 9.431 -3.443 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.161 12.467 -3.461 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.755 11.705 -3.426 1.00 0.00 H new ATOM 264 N ALA A 18 1.099 7.060 -5.612 1.00 0.00 N ATOM 265 CA ALA A 18 2.543 7.007 -5.841 1.00 0.00 C ATOM 266 C ALA A 18 2.864 5.985 -6.924 1.00 0.00 C ATOM 267 O ALA A 18 2.094 5.042 -7.147 1.00 0.00 O ATOM 268 CB ALA A 18 3.269 6.676 -4.539 1.00 0.00 C ATOM 269 OXT ALA A 18 3.930 6.163 -7.548 1.00 0.00 O ATOM 0 H ALA A 18 0.580 6.573 -6.342 1.00 0.00 H new ATOM 0 HA ALA A 18 2.888 7.983 -6.183 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.343 6.639 -4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.053 7.444 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.930 5.708 -4.169 1.00 0.00 H new TER 275 ALA A 18 HETATM 276 ZN ZN A 19 1.073 3.663 -0.846 1.00 0.00 ZN