USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 ILE N :NH3+ -173:sc= -0.657 (180deg=-0.807) USER MOD Single : A 2 ASN : amide:sc= -0.361 K(o=-0.36,f=-3.9!) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= -0.615 (180deg=-0.865) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.12) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc=-0.000354 (180deg=-0.589) USER MOD Single : A 13 SER OG : rot 96:sc= 0.847 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.965 4.081 -5.180 1.00 0.00 N ATOM 2 CA ILE A 1 4.507 4.703 -3.943 1.00 0.00 C ATOM 3 C ILE A 1 5.547 3.766 -3.334 1.00 0.00 C ATOM 4 O ILE A 1 5.930 2.768 -3.949 1.00 0.00 O ATOM 5 CB ILE A 1 3.366 4.951 -2.935 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.003 4.843 -3.633 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.501 6.351 -2.336 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.892 5.175 -2.631 1.00 0.00 C ATOM 0 H1 ILE A 1 3.345 4.759 -5.667 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.750 3.817 -5.809 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.420 3.231 -4.931 1.00 0.00 H new ATOM 0 HA ILE A 1 4.971 5.659 -4.185 1.00 0.00 H new ATOM 0 HB ILE A 1 3.432 4.199 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.960 5.527 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.863 3.837 -4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.693 6.522 -1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.459 6.437 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.447 7.094 -3.132 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.077 5.099 -3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.931 4.473 -1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.030 6.189 -2.257 1.00 0.00 H new ATOM 22 N ASN A 2 5.996 4.087 -2.124 1.00 0.00 N ATOM 23 CA ASN A 2 6.983 3.259 -1.439 1.00 0.00 C ATOM 24 C ASN A 2 6.294 2.403 -0.387 1.00 0.00 C ATOM 25 O ASN A 2 5.504 2.907 0.416 1.00 0.00 O ATOM 26 CB ASN A 2 8.043 4.135 -0.771 1.00 0.00 C ATOM 27 CG ASN A 2 8.977 3.269 0.066 1.00 0.00 C ATOM 28 OD1 ASN A 2 9.455 2.236 -0.404 1.00 0.00 O ATOM 29 ND2 ASN A 2 9.261 3.625 1.282 1.00 0.00 N ATOM 0 H ASN A 2 5.694 4.909 -1.601 1.00 0.00 H new ATOM 0 HA ASN A 2 7.468 2.616 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 2 8.613 4.673 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.564 4.884 -0.140 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.881 3.049 1.850 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.864 4.481 1.669 1.00 0.00 H new ATOM 36 N TRP A 3 6.580 1.109 -0.396 1.00 0.00 N ATOM 37 CA TRP A 3 5.962 0.199 0.562 1.00 0.00 C ATOM 38 C TRP A 3 6.886 -0.075 1.743 1.00 0.00 C ATOM 39 O TRP A 3 7.951 0.533 1.878 1.00 0.00 O ATOM 40 CB TRP A 3 5.580 -1.117 -0.122 1.00 0.00 C ATOM 41 CG TRP A 3 4.696 -0.845 -1.307 1.00 0.00 C ATOM 42 CD1 TRP A 3 4.799 -1.462 -2.508 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.580 0.095 -1.430 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.827 -0.962 -3.356 1.00 0.00 N ATOM 45 CE2 TRP A 3 3.053 -0.005 -2.739 1.00 0.00 C ATOM 46 CE3 TRP A 3 2.980 1.012 -0.547 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.978 0.777 -3.160 1.00 0.00 C ATOM 48 CZ3 TRP A 3 1.896 1.799 -0.969 1.00 0.00 C ATOM 49 CH2 TRP A 3 1.395 1.679 -2.271 1.00 0.00 C ATOM 0 H TRP A 3 7.229 0.668 -1.048 1.00 0.00 H new ATOM 0 HA TRP A 3 5.060 0.679 0.942 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.479 -1.644 -0.442 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.064 -1.767 0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.523 -2.222 -2.763 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.699 -1.266 -4.321 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.355 1.111 0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.600 0.685 -4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.445 2.502 -0.284 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.558 2.284 -2.586 1.00 0.00 H new ATOM 60 N LEU A 4 6.448 -0.982 2.607 1.00 0.00 N ATOM 61 CA LEU A 4 7.196 -1.342 3.806 1.00 0.00 C ATOM 62 C LEU A 4 8.518 -2.022 3.467 1.00 0.00 C ATOM 63 O LEU A 4 9.546 -1.750 4.087 1.00 0.00 O ATOM 64 CB LEU A 4 6.355 -2.297 4.677 1.00 0.00 C ATOM 65 CG LEU A 4 5.139 -1.568 5.258 1.00 0.00 C ATOM 66 CD1 LEU A 4 5.589 -0.240 5.855 1.00 0.00 C ATOM 67 CD2 LEU A 4 4.103 -1.312 4.158 1.00 0.00 C ATOM 0 H LEU A 4 5.569 -1.487 2.498 1.00 0.00 H new ATOM 0 HA LEU A 4 7.411 -0.420 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.025 -3.147 4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.968 -2.695 5.486 1.00 0.00 H new ATOM 0 HG LEU A 4 4.685 -2.186 6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.727 0.283 6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.317 -0.424 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.045 0.373 5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.243 -0.793 4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.548 -0.697 3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.780 -2.263 3.734 1.00 0.00 H new ATOM 79 N LYS A 5 8.477 -2.939 2.513 1.00 0.00 N ATOM 80 CA LYS A 5 9.672 -3.692 2.143 1.00 0.00 C ATOM 81 C LYS A 5 10.491 -2.942 1.104 1.00 0.00 C ATOM 82 O LYS A 5 11.721 -2.975 1.127 1.00 0.00 O ATOM 83 CB LYS A 5 9.278 -5.079 1.608 1.00 0.00 C ATOM 84 CG LYS A 5 8.652 -5.929 2.731 1.00 0.00 C ATOM 85 CD LYS A 5 7.632 -5.098 3.523 1.00 0.00 C ATOM 86 CE LYS A 5 6.823 -5.983 4.474 1.00 0.00 C ATOM 87 NZ LYS A 5 7.125 -7.425 4.229 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.639 -3.181 1.983 1.00 0.00 H new ATOM 0 HA LYS A 5 10.287 -3.815 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.570 -4.971 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.157 -5.584 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.164 -6.805 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.433 -6.292 3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.150 -4.326 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.959 -4.589 2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.057 -5.726 5.507 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.758 -5.799 4.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.607 -8.010 4.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.832 -7.682 3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.146 -7.589 4.336 1.00 0.00 H new ATOM 101 N LEU A 6 9.800 -2.276 0.192 1.00 0.00 N ATOM 102 CA LEU A 6 10.458 -1.521 -0.872 1.00 0.00 C ATOM 103 C LEU A 6 11.578 -0.628 -0.330 1.00 0.00 C ATOM 104 O LEU A 6 12.668 -0.580 -0.894 1.00 0.00 O ATOM 105 CB LEU A 6 9.427 -0.646 -1.592 1.00 0.00 C ATOM 106 CG LEU A 6 9.023 -1.302 -2.917 1.00 0.00 C ATOM 107 CD1 LEU A 6 8.334 -2.640 -2.641 1.00 0.00 C ATOM 108 CD2 LEU A 6 8.060 -0.381 -3.670 1.00 0.00 C ATOM 0 H LEU A 6 8.781 -2.241 0.164 1.00 0.00 H new ATOM 0 HA LEU A 6 10.900 -2.240 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.549 -0.509 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.843 0.344 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 6 9.914 -1.472 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.048 -3.104 -3.585 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.019 -3.298 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.444 -2.473 -2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.773 -0.847 -4.612 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.171 -0.210 -3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.550 0.572 -3.871 1.00 0.00 H new ATOM 120 N GLY A 7 11.292 0.093 0.745 1.00 0.00 N ATOM 121 CA GLY A 7 12.270 1.008 1.330 1.00 0.00 C ATOM 122 C GLY A 7 13.516 0.291 1.849 1.00 0.00 C ATOM 123 O GLY A 7 14.622 0.828 1.775 1.00 0.00 O ATOM 0 H GLY A 7 10.395 0.065 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.565 1.744 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.804 1.556 2.149 1.00 0.00 H new ATOM 127 N LYS A 8 13.341 -0.907 2.394 1.00 0.00 N ATOM 128 CA LYS A 8 14.475 -1.651 2.946 1.00 0.00 C ATOM 129 C LYS A 8 15.570 -1.821 1.910 1.00 0.00 C ATOM 130 O LYS A 8 16.760 -1.717 2.216 1.00 0.00 O ATOM 131 CB LYS A 8 14.030 -3.039 3.426 1.00 0.00 C ATOM 132 CG LYS A 8 12.677 -2.958 4.149 1.00 0.00 C ATOM 133 CD LYS A 8 12.763 -1.982 5.328 1.00 0.00 C ATOM 134 CE LYS A 8 12.618 -2.749 6.648 1.00 0.00 C ATOM 135 NZ LYS A 8 13.753 -3.698 6.799 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.441 -1.381 2.467 1.00 0.00 H new ATOM 0 HA LYS A 8 14.861 -1.078 3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.953 -3.716 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.782 -3.455 4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.904 -2.632 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.388 -3.946 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.716 -1.454 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.979 -1.229 5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.600 -2.052 7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.673 -3.291 6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.822 -4.002 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.595 -4.528 6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.638 -3.228 6.519 1.00 0.00 H new ATOM 149 N LYS A 9 15.158 -2.083 0.688 1.00 0.00 N ATOM 150 CA LYS A 9 16.102 -2.276 -0.397 1.00 0.00 C ATOM 151 C LYS A 9 16.977 -1.045 -0.565 1.00 0.00 C ATOM 152 O LYS A 9 18.149 -1.146 -0.924 1.00 0.00 O ATOM 153 CB LYS A 9 15.349 -2.551 -1.698 1.00 0.00 C ATOM 154 CG LYS A 9 14.658 -3.915 -1.611 1.00 0.00 C ATOM 155 CD LYS A 9 13.173 -3.725 -1.278 1.00 0.00 C ATOM 156 CE LYS A 9 12.600 -5.034 -0.734 1.00 0.00 C ATOM 157 NZ LYS A 9 12.998 -6.154 -1.630 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.178 -2.168 0.419 1.00 0.00 H new ATOM 0 HA LYS A 9 16.737 -3.129 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.611 -1.769 -1.876 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.040 -2.535 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.763 -4.447 -2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.136 -4.527 -0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.053 -2.930 -0.542 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.626 -3.419 -2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.967 -5.213 0.277 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.514 -4.971 -0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.351 -6.956 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.953 -5.839 -2.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.969 -6.450 -1.405 1.00 0.00 H new ATOM 171 N ILE A 10 16.406 0.116 -0.302 1.00 0.00 N ATOM 172 CA ILE A 10 17.149 1.360 -0.435 1.00 0.00 C ATOM 173 C ILE A 10 18.158 1.485 0.695 1.00 0.00 C ATOM 174 O ILE A 10 19.273 1.961 0.488 1.00 0.00 O ATOM 175 CB ILE A 10 16.180 2.550 -0.426 1.00 0.00 C ATOM 176 CG1 ILE A 10 15.472 2.646 -1.783 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.937 3.857 -0.164 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.697 1.356 -2.063 1.00 0.00 C ATOM 0 H ILE A 10 15.439 0.226 0.002 1.00 0.00 H new ATOM 0 HA ILE A 10 17.688 1.357 -1.382 1.00 0.00 H new ATOM 0 HB ILE A 10 15.449 2.396 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.791 3.497 -1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.203 2.819 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.234 4.690 -0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.437 3.800 0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.679 4.011 -0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.198 1.434 -3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.388 0.513 -2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.953 1.202 -1.281 1.00 0.00 H new ATOM 190 N ILE A 11 17.782 1.028 1.885 1.00 0.00 N ATOM 191 CA ILE A 11 18.696 1.088 3.016 1.00 0.00 C ATOM 192 C ILE A 11 19.925 0.279 2.660 1.00 0.00 C ATOM 193 O ILE A 11 21.047 0.590 3.067 1.00 0.00 O ATOM 194 CB ILE A 11 18.037 0.511 4.276 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.689 1.198 4.506 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.938 0.740 5.499 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.908 2.595 5.109 1.00 0.00 C ATOM 0 H ILE A 11 16.869 0.620 2.088 1.00 0.00 H new ATOM 0 HA ILE A 11 18.963 2.124 3.224 1.00 0.00 H new ATOM 0 HB ILE A 11 17.888 -0.560 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.148 1.280 3.563 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.074 0.596 5.175 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.459 0.326 6.386 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.898 0.247 5.341 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.098 1.809 5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.944 3.077 5.270 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.431 2.502 6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.505 3.197 4.424 1.00 0.00 H new ATOM 209 N ALA A 12 19.684 -0.762 1.880 1.00 0.00 N ATOM 210 CA ALA A 12 20.738 -1.647 1.429 1.00 0.00 C ATOM 211 C ALA A 12 21.400 -1.086 0.176 1.00 0.00 C ATOM 212 O ALA A 12 22.597 -1.270 -0.040 1.00 0.00 O ATOM 213 CB ALA A 12 20.147 -3.021 1.117 1.00 0.00 C ATOM 0 H ALA A 12 18.754 -1.014 1.544 1.00 0.00 H new ATOM 0 HA ALA A 12 21.487 -1.735 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.939 -3.689 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.687 -3.432 2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.394 -2.924 0.335 1.00 0.00 H new ATOM 219 N SER A 13 20.609 -0.407 -0.654 1.00 0.00 N ATOM 220 CA SER A 13 21.125 0.167 -1.893 1.00 0.00 C ATOM 221 C SER A 13 21.665 1.573 -1.662 1.00 0.00 C ATOM 222 O SER A 13 21.082 2.556 -2.126 1.00 0.00 O ATOM 223 CB SER A 13 20.022 0.214 -2.948 1.00 0.00 C ATOM 224 OG SER A 13 19.330 -1.027 -2.958 1.00 0.00 O ATOM 0 H SER A 13 19.616 -0.242 -0.492 1.00 0.00 H new ATOM 0 HA SER A 13 21.940 -0.466 -2.243 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.330 1.028 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.450 0.413 -3.930 1.00 0.00 H new ATOM 0 HG SER A 13 18.529 -0.960 -2.397 1.00 0.00 H new ATOM 230 N LEU A 14 22.785 1.659 -0.951 1.00 0.00 N ATOM 231 CA LEU A 14 23.416 2.947 -0.667 1.00 0.00 C ATOM 232 C LEU A 14 22.458 3.903 0.052 1.00 0.00 C ATOM 233 O LEU A 14 22.825 5.043 0.355 1.00 0.00 O ATOM 234 CB LEU A 14 23.899 3.592 -1.972 1.00 0.00 C ATOM 235 CG LEU A 14 25.246 2.982 -2.385 1.00 0.00 C ATOM 236 CD1 LEU A 14 25.561 3.369 -3.833 1.00 0.00 C ATOM 237 CD2 LEU A 14 26.354 3.508 -1.469 1.00 0.00 C ATOM 0 H LEU A 14 23.275 0.854 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 14 24.264 2.760 -0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.162 3.437 -2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.002 4.669 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 14 25.189 1.897 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.517 2.936 -4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.776 2.993 -4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.614 4.455 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.308 3.073 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 14 26.409 4.594 -1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.134 3.233 -0.437 1.00 0.00 H new TER 248 LEU A 14