USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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+ -169:sc= -0.431 (180deg=-0.725) USER MOD Single : A 2 ASN : amide:sc= 0.261 K(o=0.26,f=-2.7!) USER MOD Single : A 5 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00289) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.174) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 103:sc= 0.761 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.057 3.601 -1.676 1.00 0.00 N ATOM 2 CA ILE A 1 2.435 4.068 -1.994 1.00 0.00 C ATOM 3 C ILE A 1 3.356 2.854 -2.036 1.00 0.00 C ATOM 4 O ILE A 1 2.893 1.711 -2.080 1.00 0.00 O ATOM 5 CB ILE A 1 2.931 5.056 -0.918 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.742 5.663 -0.166 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.733 6.185 -1.576 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.238 6.723 0.821 1.00 0.00 C ATOM 0 H1 ILE A 1 0.384 4.379 -1.825 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.808 2.805 -2.297 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.015 3.292 -0.684 1.00 0.00 H new ATOM 0 HA ILE A 1 2.435 4.580 -2.957 1.00 0.00 H new ATOM 0 HB ILE A 1 3.565 4.513 -0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.043 6.110 -0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.200 4.882 0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.080 6.879 -0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.591 5.764 -2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.099 6.716 -2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.388 7.151 1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.920 6.263 1.537 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.760 7.511 0.277 1.00 0.00 H new ATOM 22 N ASN A 2 4.658 3.100 -2.006 1.00 0.00 N ATOM 23 CA ASN A 2 5.632 2.016 -2.029 1.00 0.00 C ATOM 24 C ASN A 2 5.415 1.098 -0.833 1.00 0.00 C ATOM 25 O ASN A 2 4.972 1.543 0.227 1.00 0.00 O ATOM 26 CB ASN A 2 7.057 2.582 -1.982 1.00 0.00 C ATOM 27 CG ASN A 2 7.133 3.709 -0.957 1.00 0.00 C ATOM 28 OD1 ASN A 2 6.750 4.841 -1.251 1.00 0.00 O ATOM 29 ND2 ASN A 2 7.596 3.468 0.235 1.00 0.00 N ATOM 0 H ASN A 2 5.064 4.035 -1.966 1.00 0.00 H new ATOM 0 HA ASN A 2 5.501 1.450 -2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.763 1.793 -1.721 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.343 2.953 -2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.641 4.217 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.913 2.530 0.479 1.00 0.00 H new ATOM 36 N TRP A 3 5.734 -0.180 -1.004 1.00 0.00 N ATOM 37 CA TRP A 3 5.572 -1.144 0.077 1.00 0.00 C ATOM 38 C TRP A 3 6.727 -1.022 1.061 1.00 0.00 C ATOM 39 O TRP A 3 7.885 -1.017 0.658 1.00 0.00 O ATOM 40 CB TRP A 3 5.537 -2.573 -0.478 1.00 0.00 C ATOM 41 CG TRP A 3 4.463 -2.690 -1.507 1.00 0.00 C ATOM 42 CD1 TRP A 3 4.674 -2.920 -2.822 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.021 -2.583 -1.335 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.451 -2.974 -3.467 1.00 0.00 N ATOM 45 CE2 TRP A 3 2.404 -2.769 -2.591 1.00 0.00 C ATOM 46 CE3 TRP A 3 2.200 -2.349 -0.218 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.018 -2.723 -2.738 1.00 0.00 C ATOM 48 CZ3 TRP A 3 0.803 -2.299 -0.364 1.00 0.00 C ATOM 49 CH2 TRP A 3 0.214 -2.488 -1.621 1.00 0.00 C ATOM 0 H TRP A 3 6.103 -0.569 -1.872 1.00 0.00 H new ATOM 0 HA TRP A 3 4.631 -0.933 0.585 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.502 -2.826 -0.916 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.358 -3.282 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.639 -3.042 -3.292 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.337 -3.144 -4.466 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.644 -2.207 0.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.569 -2.868 -3.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.180 -2.114 0.498 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.860 -2.452 -1.726 1.00 0.00 H new ATOM 60 N LEU A 4 6.393 -0.925 2.347 1.00 0.00 N ATOM 61 CA LEU A 4 7.400 -0.808 3.409 1.00 0.00 C ATOM 62 C LEU A 4 8.673 -1.560 3.041 1.00 0.00 C ATOM 63 O LEU A 4 9.787 -1.066 3.234 1.00 0.00 O ATOM 64 CB LEU A 4 6.849 -1.401 4.718 1.00 0.00 C ATOM 65 CG LEU A 4 5.372 -1.034 4.895 1.00 0.00 C ATOM 66 CD1 LEU A 4 4.501 -2.025 4.114 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.006 -1.104 6.381 1.00 0.00 C ATOM 0 H LEU A 4 5.430 -0.925 2.683 1.00 0.00 H new ATOM 0 HA LEU A 4 7.630 0.250 3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.962 -2.485 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.426 -1.028 5.564 1.00 0.00 H new ATOM 0 HG LEU A 4 5.202 -0.024 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.450 -1.764 4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.761 -1.983 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.672 -3.034 4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.955 -0.843 6.510 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.177 -2.115 6.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.625 -0.403 6.942 1.00 0.00 H new ATOM 79 N LYS A 5 8.493 -2.764 2.528 1.00 0.00 N ATOM 80 CA LYS A 5 9.610 -3.617 2.142 1.00 0.00 C ATOM 81 C LYS A 5 10.581 -2.889 1.219 1.00 0.00 C ATOM 82 O LYS A 5 11.792 -3.091 1.304 1.00 0.00 O ATOM 83 CB LYS A 5 9.080 -4.883 1.462 1.00 0.00 C ATOM 84 CG LYS A 5 8.484 -5.828 2.520 1.00 0.00 C ATOM 85 CD LYS A 5 7.056 -5.385 2.884 1.00 0.00 C ATOM 86 CE LYS A 5 6.968 -5.097 4.385 1.00 0.00 C ATOM 87 NZ LYS A 5 7.012 -6.386 5.130 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.575 -3.179 2.367 1.00 0.00 H new ATOM 0 HA LYS A 5 10.157 -3.889 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.321 -4.621 0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.886 -5.384 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.470 -6.849 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.111 -5.829 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.786 -4.494 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.343 -6.164 2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.793 -4.455 4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.046 -4.562 4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.936 -6.200 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.220 -6.989 4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.911 -6.870 4.933 1.00 0.00 H new ATOM 101 N LEU A 6 10.056 -2.057 0.329 1.00 0.00 N ATOM 102 CA LEU A 6 10.908 -1.330 -0.595 1.00 0.00 C ATOM 103 C LEU A 6 12.030 -0.634 0.155 1.00 0.00 C ATOM 104 O LEU A 6 13.193 -0.688 -0.246 1.00 0.00 O ATOM 105 CB LEU A 6 10.086 -0.283 -1.361 1.00 0.00 C ATOM 106 CG LEU A 6 9.570 -0.863 -2.689 1.00 0.00 C ATOM 107 CD1 LEU A 6 10.743 -1.350 -3.539 1.00 0.00 C ATOM 108 CD2 LEU A 6 8.629 -2.040 -2.420 1.00 0.00 C ATOM 0 H LEU A 6 9.058 -1.872 0.230 1.00 0.00 H new ATOM 0 HA LEU A 6 11.335 -2.043 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.245 0.044 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 6 10.699 0.597 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 6 9.031 -0.079 -3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.368 -1.759 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.412 -0.515 -3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.288 -2.124 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.270 -2.443 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.165 -2.817 -1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.781 -1.699 -1.826 1.00 0.00 H new ATOM 120 N GLY A 7 11.667 0.028 1.243 1.00 0.00 N ATOM 121 CA GLY A 7 12.632 0.758 2.051 1.00 0.00 C ATOM 122 C GLY A 7 13.878 -0.075 2.320 1.00 0.00 C ATOM 123 O GLY A 7 14.994 0.443 2.292 1.00 0.00 O ATOM 0 H GLY A 7 10.708 0.075 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.912 1.680 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.173 1.044 2.997 1.00 0.00 H new ATOM 127 N LYS A 8 13.689 -1.360 2.585 1.00 0.00 N ATOM 128 CA LYS A 8 14.820 -2.232 2.866 1.00 0.00 C ATOM 129 C LYS A 8 15.734 -2.311 1.656 1.00 0.00 C ATOM 130 O LYS A 8 16.960 -2.299 1.792 1.00 0.00 O ATOM 131 CB LYS A 8 14.335 -3.634 3.236 1.00 0.00 C ATOM 132 CG LYS A 8 13.066 -3.554 4.100 1.00 0.00 C ATOM 133 CD LYS A 8 13.276 -2.609 5.294 1.00 0.00 C ATOM 134 CE LYS A 8 13.497 -3.429 6.568 1.00 0.00 C ATOM 135 NZ LYS A 8 14.894 -3.938 6.594 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.777 -1.817 2.611 1.00 0.00 H new ATOM 0 HA LYS A 8 15.374 -1.816 3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.130 -4.205 2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.118 -4.165 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.230 -3.202 3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.803 -4.549 4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.135 -1.963 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.408 -1.960 5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.307 -2.813 7.447 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.795 -4.262 6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.108 -4.317 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.002 -4.692 5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.551 -3.161 6.376 1.00 0.00 H new ATOM 149 N LYS A 9 15.139 -2.375 0.473 1.00 0.00 N ATOM 150 CA LYS A 9 15.922 -2.442 -0.754 1.00 0.00 C ATOM 151 C LYS A 9 16.662 -1.132 -0.976 1.00 0.00 C ATOM 152 O LYS A 9 17.694 -1.100 -1.643 1.00 0.00 O ATOM 153 CB LYS A 9 15.026 -2.724 -1.964 1.00 0.00 C ATOM 154 CG LYS A 9 14.453 -4.145 -1.864 1.00 0.00 C ATOM 155 CD LYS A 9 13.060 -4.106 -1.241 1.00 0.00 C ATOM 156 CE LYS A 9 12.534 -5.536 -1.098 1.00 0.00 C ATOM 157 NZ LYS A 9 12.930 -6.095 0.226 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.128 -2.382 0.336 1.00 0.00 H new ATOM 0 HA LYS A 9 16.638 -3.257 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.215 -1.997 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.598 -2.616 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.404 -4.596 -2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.112 -4.770 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.098 -3.620 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.386 -3.518 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.448 -5.544 -1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.931 -6.160 -1.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.569 -7.066 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.967 -6.103 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.531 -5.506 0.985 1.00 0.00 H new ATOM 171 N ILE A 10 16.129 -0.052 -0.426 1.00 0.00 N ATOM 172 CA ILE A 10 16.756 1.251 -0.591 1.00 0.00 C ATOM 173 C ILE A 10 17.751 1.519 0.533 1.00 0.00 C ATOM 174 O ILE A 10 18.833 2.057 0.298 1.00 0.00 O ATOM 175 CB ILE A 10 15.693 2.351 -0.591 1.00 0.00 C ATOM 176 CG1 ILE A 10 14.413 1.895 -1.322 1.00 0.00 C ATOM 177 CG2 ILE A 10 16.259 3.581 -1.287 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.744 0.935 -2.474 1.00 0.00 C ATOM 0 H ILE A 10 15.275 -0.050 0.132 1.00 0.00 H new ATOM 0 HA ILE A 10 17.286 1.251 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 10 15.430 2.580 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.744 1.403 -0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.883 2.765 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.510 4.373 -1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.146 3.925 -0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.527 3.327 -2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.822 0.631 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.394 1.437 -3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.251 0.055 -2.080 1.00 0.00 H new ATOM 190 N ILE A 11 17.391 1.126 1.750 1.00 0.00 N ATOM 191 CA ILE A 11 18.273 1.334 2.886 1.00 0.00 C ATOM 192 C ILE A 11 19.541 0.526 2.670 1.00 0.00 C ATOM 193 O ILE A 11 20.628 0.889 3.128 1.00 0.00 O ATOM 194 CB ILE A 11 17.574 0.911 4.190 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.430 1.896 4.505 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.583 0.914 5.347 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.984 3.126 5.231 1.00 0.00 C ATOM 0 H ILE A 11 16.507 0.668 1.971 1.00 0.00 H new ATOM 0 HA ILE A 11 18.525 2.391 2.971 1.00 0.00 H new ATOM 0 HB ILE A 11 17.168 -0.093 4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.936 2.200 3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.677 1.407 5.123 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.082 0.614 6.267 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.390 0.214 5.128 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.995 1.916 5.468 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.170 3.817 5.450 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.457 2.816 6.163 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.720 3.622 4.598 1.00 0.00 H new ATOM 209 N ALA A 12 19.384 -0.573 1.957 1.00 0.00 N ATOM 210 CA ALA A 12 20.495 -1.450 1.650 1.00 0.00 C ATOM 211 C ALA A 12 21.278 -0.918 0.454 1.00 0.00 C ATOM 212 O ALA A 12 22.491 -1.115 0.355 1.00 0.00 O ATOM 213 CB ALA A 12 19.955 -2.842 1.336 1.00 0.00 C ATOM 0 H ALA A 12 18.489 -0.881 1.577 1.00 0.00 H new ATOM 0 HA ALA A 12 21.165 -1.496 2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.784 -3.510 1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.412 -3.225 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.283 -2.787 0.480 1.00 0.00 H new ATOM 219 N SER A 13 20.581 -0.253 -0.456 1.00 0.00 N ATOM 220 CA SER A 13 21.227 0.291 -1.648 1.00 0.00 C ATOM 221 C SER A 13 21.627 1.751 -1.453 1.00 0.00 C ATOM 222 O SER A 13 21.180 2.627 -2.200 1.00 0.00 O ATOM 223 CB SER A 13 20.285 0.178 -2.845 1.00 0.00 C ATOM 224 OG SER A 13 19.680 -1.114 -2.848 1.00 0.00 O ATOM 0 H SER A 13 19.578 -0.077 -0.396 1.00 0.00 H new ATOM 0 HA SER A 13 22.132 -0.288 -1.830 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.518 0.951 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.836 0.337 -3.772 1.00 0.00 H new ATOM 0 HG SER A 13 18.759 -1.045 -2.519 1.00 0.00 H new ATOM 230 N LEU A 14 22.481 2.010 -0.470 1.00 0.00 N ATOM 231 CA LEU A 14 22.946 3.372 -0.210 1.00 0.00 C ATOM 232 C LEU A 14 21.779 4.318 0.063 1.00 0.00 C ATOM 233 O LEU A 14 21.947 5.541 0.054 1.00 0.00 O ATOM 234 CB LEU A 14 23.741 3.877 -1.414 1.00 0.00 C ATOM 235 CG LEU A 14 25.203 3.440 -1.274 1.00 0.00 C ATOM 236 CD1 LEU A 14 25.884 3.492 -2.641 1.00 0.00 C ATOM 237 CD2 LEU A 14 25.938 4.379 -0.308 1.00 0.00 C ATOM 0 H LEU A 14 22.865 1.303 0.157 1.00 0.00 H new ATOM 0 HA LEU A 14 23.580 3.351 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.317 3.480 -2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.678 4.963 -1.476 1.00 0.00 H new ATOM 0 HG LEU A 14 25.235 2.422 -0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 14 26.924 3.181 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 14 25.369 2.822 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 14 25.845 4.510 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 14 26.977 4.063 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.903 5.398 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 14 25.457 4.344 0.670 1.00 0.00 H new TER 248 LEU A 14