USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 148 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 Single : A 1 ALA N :NH3+ -126:sc= 0.0879 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.969 6.503 -6.564 1.00 0.00 N ATOM 2 CA ALA A 1 11.589 6.288 -5.260 1.00 0.00 C ATOM 3 C ALA A 1 10.547 6.182 -4.172 1.00 0.00 C ATOM 4 O ALA A 1 9.336 6.307 -4.405 1.00 0.00 O ATOM 5 CB ALA A 1 12.583 7.437 -5.023 1.00 0.00 C ATOM 0 H1 ALA A 1 11.306 5.780 -7.232 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.935 6.435 -6.472 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.224 7.447 -6.918 1.00 0.00 H new ATOM 0 HA ALA A 1 12.127 5.340 -5.238 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.065 7.307 -4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.339 7.432 -5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.050 8.388 -5.038 1.00 0.00 H new ATOM 13 N LEU A 2 11.003 5.929 -2.960 1.00 0.00 N ATOM 14 CA LEU A 2 10.113 5.702 -1.823 1.00 0.00 C ATOM 15 C LEU A 2 9.082 4.649 -2.159 1.00 0.00 C ATOM 16 O LEU A 2 7.909 4.717 -1.769 1.00 0.00 O ATOM 17 CB LEU A 2 9.456 7.038 -1.375 1.00 0.00 C ATOM 18 CG LEU A 2 10.393 8.244 -1.091 1.00 0.00 C ATOM 19 CD1 LEU A 2 10.049 9.412 -2.025 1.00 0.00 C ATOM 20 CD2 LEU A 2 10.333 8.714 0.371 1.00 0.00 C ATOM 0 H LEU A 2 11.995 5.874 -2.730 1.00 0.00 H new ATOM 0 HA LEU A 2 10.698 5.327 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.747 7.338 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.879 6.842 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 2 11.411 7.903 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.712 10.252 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.175 9.098 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.015 9.717 -1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.008 9.558 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.315 9.019 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.633 7.898 1.028 1.00 0.00 H new ATOM 32 N ASP A 3 9.525 3.634 -2.881 1.00 0.00 N ATOM 33 CA ASP A 3 8.640 2.579 -3.367 1.00 0.00 C ATOM 34 C ASP A 3 8.284 1.576 -2.294 1.00 0.00 C ATOM 35 O ASP A 3 7.336 0.780 -2.449 1.00 0.00 O ATOM 36 CB ASP A 3 9.279 1.884 -4.602 1.00 0.00 C ATOM 37 CG ASP A 3 8.576 2.094 -5.950 1.00 0.00 C ATOM 38 OD1 ASP A 3 8.726 3.097 -6.632 1.00 0.00 O ATOM 39 OD2 ASP A 3 7.786 1.036 -6.307 1.00 0.00 O ATOM 0 H ASP A 3 10.502 3.514 -3.148 1.00 0.00 H new ATOM 0 HA ASP A 3 7.701 3.045 -3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.307 2.234 -4.696 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.324 0.813 -4.405 1.00 0.00 H new ATOM 44 N LYS A 4 9.023 1.560 -1.203 1.00 0.00 N ATOM 45 CA LYS A 4 8.748 0.651 -0.092 1.00 0.00 C ATOM 46 C LYS A 4 7.615 1.166 0.763 1.00 0.00 C ATOM 47 O LYS A 4 6.838 0.399 1.352 1.00 0.00 O ATOM 48 CB LYS A 4 10.042 0.465 0.748 1.00 0.00 C ATOM 49 CG LYS A 4 10.840 -0.810 0.376 1.00 0.00 C ATOM 50 CD LYS A 4 10.638 -1.997 1.322 1.00 0.00 C ATOM 51 CE LYS A 4 11.598 -1.864 2.512 1.00 0.00 C ATOM 52 NZ LYS A 4 12.095 -3.198 2.891 1.00 0.00 N ATOM 0 H LYS A 4 9.827 2.170 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 4 8.438 -0.315 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.682 1.337 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.777 0.424 1.805 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.559 -1.116 -0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.901 -0.562 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.607 -2.026 1.673 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.821 -2.933 0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.433 -1.214 2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.087 -1.401 3.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.746 -3.110 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.293 -3.804 3.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.597 -3.623 2.086 1.00 0.00 H new ATOM 66 N LEU A 5 7.510 2.478 0.864 1.00 0.00 N ATOM 67 CA LEU A 5 6.479 3.109 1.684 1.00 0.00 C ATOM 68 C LEU A 5 5.178 3.236 0.928 1.00 0.00 C ATOM 69 O LEU A 5 4.079 3.198 1.503 1.00 0.00 O ATOM 70 CB LEU A 5 6.962 4.497 2.193 1.00 0.00 C ATOM 71 CG LEU A 5 7.647 4.569 3.584 1.00 0.00 C ATOM 72 CD1 LEU A 5 6.923 3.650 4.577 1.00 0.00 C ATOM 73 CD2 LEU A 5 9.139 4.200 3.531 1.00 0.00 C ATOM 0 H LEU A 5 8.127 3.135 0.387 1.00 0.00 H new ATOM 0 HA LEU A 5 6.297 2.469 2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.659 4.898 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.100 5.164 2.211 1.00 0.00 H new ATOM 0 HG LEU A 5 7.580 5.605 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.412 3.708 5.550 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.884 3.965 4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.958 2.623 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.566 4.268 4.531 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.249 3.182 3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.661 4.889 2.866 1.00 0.00 H new ATOM 85 N LYS A 6 5.275 3.415 -0.375 1.00 0.00 N ATOM 86 CA LYS A 6 4.096 3.558 -1.229 1.00 0.00 C ATOM 87 C LYS A 6 3.416 2.231 -1.467 1.00 0.00 C ATOM 88 O LYS A 6 2.181 2.115 -1.447 1.00 0.00 O ATOM 89 CB LYS A 6 4.523 4.217 -2.571 1.00 0.00 C ATOM 90 CG LYS A 6 5.181 5.607 -2.380 1.00 0.00 C ATOM 91 CD LYS A 6 6.158 6.011 -3.488 1.00 0.00 C ATOM 92 CE LYS A 6 5.502 7.070 -4.383 1.00 0.00 C ATOM 93 NZ LYS A 6 5.739 6.731 -5.798 1.00 0.00 N ATOM 0 H LYS A 6 6.162 3.466 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 6 3.369 4.195 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.221 3.558 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.648 4.320 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.395 6.360 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.710 5.615 -1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.076 6.405 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.435 5.139 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.431 7.118 -4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.912 8.055 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.295 7.448 -6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.762 6.707 -5.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.328 5.799 -6.005 1.00 0.00 H new ATOM 107 N GLU A 7 4.209 1.203 -1.705 1.00 0.00 N ATOM 108 CA GLU A 7 3.687 -0.155 -1.833 1.00 0.00 C ATOM 109 C GLU A 7 3.042 -0.617 -0.548 1.00 0.00 C ATOM 110 O GLU A 7 2.168 -1.501 -0.539 1.00 0.00 O ATOM 111 CB GLU A 7 4.856 -1.092 -2.249 1.00 0.00 C ATOM 112 CG GLU A 7 5.162 -1.219 -3.778 1.00 0.00 C ATOM 113 CD GLU A 7 4.008 -1.554 -4.726 1.00 0.00 C ATOM 114 OE1 GLU A 7 3.531 -2.677 -4.824 1.00 0.00 O ATOM 115 OE2 GLU A 7 3.564 -0.488 -5.448 1.00 0.00 O ATOM 0 H GLU A 7 5.220 1.278 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 7 2.910 -0.179 -2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.761 -0.744 -1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.643 -2.089 -1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.600 -0.277 -4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.926 -1.986 -3.901 1.00 0.00 H new ATOM 122 N PHE A 8 3.451 -0.036 0.564 1.00 0.00 N ATOM 123 CA PHE A 8 2.899 -0.388 1.871 1.00 0.00 C ATOM 124 C PHE A 8 1.463 0.059 2.004 1.00 0.00 C ATOM 125 O PHE A 8 0.599 -0.659 2.528 1.00 0.00 O ATOM 126 CB PHE A 8 3.735 0.291 3.001 1.00 0.00 C ATOM 127 CG PHE A 8 3.311 -0.015 4.445 1.00 0.00 C ATOM 128 CD1 PHE A 8 2.457 -1.082 4.736 1.00 0.00 C ATOM 129 CD2 PHE A 8 3.736 0.829 5.480 1.00 0.00 C ATOM 130 CE1 PHE A 8 2.027 -1.297 6.043 1.00 0.00 C ATOM 131 CE2 PHE A 8 3.297 0.619 6.782 1.00 0.00 C ATOM 132 CZ PHE A 8 2.444 -0.445 7.065 1.00 0.00 C ATOM 0 H PHE A 8 4.169 0.688 0.594 1.00 0.00 H new ATOM 0 HA PHE A 8 2.941 -1.473 1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.777 -0.007 2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.693 1.370 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.130 -1.741 3.946 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.408 1.647 5.265 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.370 -2.125 6.265 1.00 0.00 H new ATOM 0 HE2 PHE A 8 3.617 1.280 7.574 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.105 -0.610 8.077 1.00 0.00 H new ATOM 142 N GLY A 9 1.191 1.270 1.556 1.00 0.00 N ATOM 143 CA GLY A 9 -0.158 1.829 1.602 1.00 0.00 C ATOM 144 C GLY A 9 -1.096 1.150 0.633 1.00 0.00 C ATOM 145 O GLY A 9 -2.330 1.235 0.761 1.00 0.00 O ATOM 0 H GLY A 9 1.889 1.894 1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.553 1.734 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.115 2.894 1.376 1.00 0.00 H new ATOM 149 N ASN A 10 -0.549 0.490 -0.369 1.00 0.00 N ATOM 150 CA ASN A 10 -1.341 -0.306 -1.306 1.00 0.00 C ATOM 151 C ASN A 10 -1.760 -1.633 -0.720 1.00 0.00 C ATOM 152 O ASN A 10 -2.687 -2.296 -1.217 1.00 0.00 O ATOM 153 CB ASN A 10 -0.510 -0.519 -2.609 1.00 0.00 C ATOM 154 CG ASN A 10 -1.236 -1.137 -3.807 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.047 -0.510 -4.473 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.978 -2.376 -4.129 1.00 0.00 N ATOM 0 H ASN A 10 0.453 0.486 -0.562 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.259 0.237 -1.529 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.111 0.447 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.343 -1.153 -2.366 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.450 -2.805 -4.925 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.304 -2.915 -3.585 1.00 0.00 H new ATOM 163 N THR A 11 -1.081 -2.070 0.322 1.00 0.00 N ATOM 164 CA THR A 11 -1.469 -3.265 1.066 1.00 0.00 C ATOM 165 C THR A 11 -2.640 -2.967 1.976 1.00 0.00 C ATOM 166 O THR A 11 -3.631 -3.706 2.047 1.00 0.00 O ATOM 167 CB THR A 11 -0.258 -3.800 1.902 1.00 0.00 C ATOM 168 OG1 THR A 11 0.520 -4.714 1.140 1.00 0.00 O ATOM 169 CG2 THR A 11 -0.611 -4.578 3.190 1.00 0.00 C ATOM 0 H THR A 11 -0.244 -1.611 0.681 1.00 0.00 H new ATOM 0 HA THR A 11 -1.771 -4.032 0.353 1.00 0.00 H new ATOM 0 HB THR A 11 0.261 -2.881 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.272 -5.034 1.681 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.306 -4.899 3.684 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.178 -3.933 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.210 -5.452 2.934 1.00 0.00 H new ATOM 177 N LEU A 12 -2.524 -1.879 2.716 1.00 0.00 N ATOM 178 CA LEU A 12 -3.603 -1.386 3.566 1.00 0.00 C ATOM 179 C LEU A 12 -4.905 -1.244 2.810 1.00 0.00 C ATOM 180 O LEU A 12 -5.974 -1.677 3.267 1.00 0.00 O ATOM 181 CB LEU A 12 -3.198 -0.027 4.212 1.00 0.00 C ATOM 182 CG LEU A 12 -4.218 0.675 5.147 1.00 0.00 C ATOM 183 CD1 LEU A 12 -5.149 -0.364 5.788 1.00 0.00 C ATOM 184 CD2 LEU A 12 -3.541 1.511 6.246 1.00 0.00 C ATOM 0 H LEU A 12 -1.679 -1.308 2.747 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.766 -2.124 4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.282 -0.189 4.781 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.955 0.665 3.406 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.794 1.361 4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.861 0.140 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.690 -0.899 5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.559 -1.071 6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.303 1.978 6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.915 0.865 6.862 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.924 2.283 5.787 1.00 0.00 H new ATOM 196 N GLU A 13 -4.848 -0.614 1.652 1.00 0.00 N ATOM 197 CA GLU A 13 -6.041 -0.381 0.841 1.00 0.00 C ATOM 198 C GLU A 13 -6.629 -1.695 0.379 1.00 0.00 C ATOM 199 O GLU A 13 -7.808 -2.009 0.591 1.00 0.00 O ATOM 200 CB GLU A 13 -5.656 0.518 -0.365 1.00 0.00 C ATOM 201 CG GLU A 13 -5.444 2.043 -0.084 1.00 0.00 C ATOM 202 CD GLU A 13 -4.207 2.725 -0.674 1.00 0.00 C ATOM 203 OE1 GLU A 13 -3.876 2.279 -1.918 1.00 0.00 O ATOM 204 OE2 GLU A 13 -3.576 3.590 -0.081 1.00 0.00 O ATOM 0 H GLU A 13 -3.986 -0.250 1.245 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.802 0.125 1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.737 0.124 -0.800 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.434 0.419 -1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.323 2.574 -0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.416 2.181 0.997 1.00 0.00 H new ATOM 211 N ASP A 14 -5.797 -2.501 -0.257 1.00 0.00 N ATOM 212 CA ASP A 14 -6.160 -3.856 -0.655 1.00 0.00 C ATOM 213 C ASP A 14 -6.823 -4.623 0.468 1.00 0.00 C ATOM 214 O ASP A 14 -7.596 -5.570 0.230 1.00 0.00 O ATOM 215 CB ASP A 14 -4.910 -4.602 -1.203 1.00 0.00 C ATOM 216 CG ASP A 14 -4.784 -4.709 -2.729 1.00 0.00 C ATOM 217 OD1 ASP A 14 -5.149 -3.827 -3.493 1.00 0.00 O ATOM 218 OD2 ASP A 14 -4.247 -5.899 -3.135 1.00 0.00 O ATOM 0 H ASP A 14 -4.846 -2.236 -0.514 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.899 -3.787 -1.453 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.020 -4.100 -0.823 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.908 -5.611 -0.790 1.00 0.00 H new ATOM 223 N LYS A 15 -6.533 -4.262 1.703 1.00 0.00 N ATOM 224 CA LYS A 15 -7.049 -4.983 2.865 1.00 0.00 C ATOM 225 C LYS A 15 -8.550 -5.140 2.794 1.00 0.00 C ATOM 226 O LYS A 15 -9.102 -6.236 2.982 1.00 0.00 O ATOM 227 CB LYS A 15 -6.633 -4.237 4.164 1.00 0.00 C ATOM 228 CG LYS A 15 -5.423 -4.882 4.884 1.00 0.00 C ATOM 229 CD LYS A 15 -5.771 -6.060 5.799 1.00 0.00 C ATOM 230 CE LYS A 15 -5.382 -5.712 7.242 1.00 0.00 C ATOM 231 NZ LYS A 15 -6.041 -6.652 8.166 1.00 0.00 N ATOM 0 H LYS A 15 -5.938 -3.467 1.935 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.619 -5.985 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.391 -3.203 3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.482 -4.212 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.711 -5.222 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.921 -4.117 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.837 -6.279 5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.243 -6.957 5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.300 -5.765 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.678 -4.689 7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.779 -6.418 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.073 -6.580 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.737 -7.623 7.949 1.00 0.00 H new ATOM 245 N ALA A 16 -9.242 -4.046 2.540 1.00 0.00 N ATOM 246 CA ALA A 16 -10.701 -4.057 2.465 1.00 0.00 C ATOM 247 C ALA A 16 -11.213 -2.883 1.665 1.00 0.00 C ATOM 248 O ALA A 16 -12.076 -2.112 2.110 1.00 0.00 O ATOM 249 CB ALA A 16 -11.241 -4.078 3.906 1.00 0.00 C ATOM 0 H ALA A 16 -8.820 -3.131 2.381 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.056 -4.943 1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.331 -4.087 3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.880 -4.971 4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.895 -3.191 4.437 1.00 0.00 H new ATOM 255 N ARG A 17 -10.699 -2.737 0.458 1.00 0.00 N ATOM 256 CA ARG A 17 -11.174 -1.714 -0.469 1.00 0.00 C ATOM 257 C ARG A 17 -12.550 -2.050 -0.996 1.00 0.00 C ATOM 258 O ARG A 17 -13.405 -1.176 -1.194 1.00 0.00 O ATOM 259 CB ARG A 17 -10.147 -1.567 -1.624 1.00 0.00 C ATOM 260 CG ARG A 17 -10.487 -0.468 -2.666 1.00 0.00 C ATOM 261 CD ARG A 17 -9.682 -0.617 -3.963 1.00 0.00 C ATOM 262 NE ARG A 17 -10.596 -0.386 -5.110 1.00 0.00 N ATOM 263 CZ ARG A 17 -10.547 -1.019 -6.274 1.00 0.00 C ATOM 264 NH1 ARG A 17 -9.683 -1.944 -6.570 1.00 0.00 N ATOM 265 NH2 ARG A 17 -11.415 -0.692 -7.164 1.00 0.00 N ATOM 0 H ARG A 17 -9.945 -3.317 0.090 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.262 -0.763 0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.169 -1.350 -1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.064 -2.523 -2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.552 -0.508 -2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.291 0.512 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.860 0.098 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.241 -1.612 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.323 0.319 -4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.982 -2.226 -5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.706 -2.388 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.106 0.030 -6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.412 -1.154 -8.073 1.00 0.00 H new ATOM 279 N GLU A 18 -12.792 -3.329 -1.214 1.00 0.00 N ATOM 280 CA GLU A 18 -14.028 -3.809 -1.825 1.00 0.00 C ATOM 281 C GLU A 18 -14.421 -2.963 -3.014 1.00 0.00 C ATOM 282 O GLU A 18 -15.636 -2.773 -3.332 1.00 0.00 O ATOM 283 CB GLU A 18 -15.150 -3.821 -0.747 1.00 0.00 C ATOM 284 CG GLU A 18 -15.099 -2.729 0.373 1.00 0.00 C ATOM 285 CD GLU A 18 -16.015 -2.896 1.589 1.00 0.00 C ATOM 286 OE1 GLU A 18 -17.271 -2.406 1.400 1.00 0.00 O ATOM 287 OE2 GLU A 18 -15.648 -3.422 2.632 1.00 0.00 O ATOM 288 OXT GLU A 18 -13.464 -2.453 -3.675 1.00 0.00 O ATOM 0 H GLU A 18 -12.136 -4.072 -0.973 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.873 -4.821 -2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -16.108 -3.730 -1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -15.139 -4.798 -0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -14.072 -2.671 0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -15.329 -1.768 -0.088 1.00 0.00 H new TER 295 GLU A 18