USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 134 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.38! C(o=-4.4!,f=-7.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-2.7!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.214 USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 1.850 -6.099 6.893 1.00 0.00 N ATOM 21 CA ASN A 2 0.991 -6.035 5.723 1.00 0.00 C ATOM 22 C ASN A 2 0.392 -4.631 5.612 1.00 0.00 C ATOM 23 O ASN A 2 -0.480 -4.260 6.397 1.00 0.00 O ATOM 24 CB ASN A 2 -0.163 -7.034 5.832 1.00 0.00 C ATOM 25 CG ASN A 2 -1.147 -6.863 4.673 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.315 -6.563 4.855 1.00 0.00 O ATOM 27 ND2 ASN A 2 -0.611 -7.072 3.473 1.00 0.00 N ATOM 0 HA ASN A 2 1.594 -6.275 4.848 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.230 -8.051 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.683 -6.892 6.779 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.186 -6.984 2.635 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.375 -7.321 3.391 1.00 0.00 H new ATOM 34 N TYR A 3 0.883 -3.889 4.631 1.00 0.00 N ATOM 35 CA TYR A 3 0.407 -2.534 4.407 1.00 0.00 C ATOM 36 C TYR A 3 0.167 -2.277 2.918 1.00 0.00 C ATOM 37 O TYR A 3 0.518 -1.216 2.403 1.00 0.00 O ATOM 38 CB TYR A 3 1.522 -1.609 4.899 1.00 0.00 C ATOM 39 CG TYR A 3 1.616 -1.504 6.422 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.468 -1.379 7.178 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.849 -1.534 7.041 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.556 -1.280 8.611 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.938 -1.435 8.475 1.00 0.00 C ATOM 44 CZ TYR A 3 1.787 -1.313 9.189 1.00 0.00 C ATOM 45 OH TYR A 3 1.871 -1.220 10.544 1.00 0.00 O ATOM 0 H TYR A 3 1.606 -4.200 3.982 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.535 -2.367 4.928 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.475 -1.967 4.510 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.363 -0.613 4.485 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.497 -1.355 6.694 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.748 -1.632 6.450 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.335 -1.182 9.214 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.897 -1.457 8.972 1.00 0.00 H new ATOM 0 HH TYR A 3 2.811 -1.259 10.817 1.00 0.00 H new ATOM 55 N TRP A 4 -0.429 -3.265 2.267 1.00 0.00 N ATOM 56 CA TRP A 4 -0.720 -3.159 0.848 1.00 0.00 C ATOM 57 C TRP A 4 -1.320 -1.776 0.590 1.00 0.00 C ATOM 58 O TRP A 4 -0.620 -0.863 0.155 1.00 0.00 O ATOM 59 CB TRP A 4 -1.629 -4.300 0.387 1.00 0.00 C ATOM 60 CG TRP A 4 -1.046 -5.141 -0.750 1.00 0.00 C ATOM 61 CD1 TRP A 4 -0.052 -4.818 -1.589 1.00 0.00 C ATOM 62 CD2 TRP A 4 -1.464 -6.465 -1.142 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.201 -5.833 -2.489 1.00 0.00 N ATOM 64 CE2 TRP A 4 -0.686 -6.866 -2.209 1.00 0.00 C ATOM 65 CE3 TRP A 4 -2.467 -7.297 -0.614 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -0.829 -8.109 -2.838 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -2.597 -8.535 -1.253 1.00 0.00 C ATOM 68 CH2 TRP A 4 -1.822 -8.954 -2.328 1.00 0.00 C ATOM 0 H TRP A 4 -0.718 -4.144 2.697 1.00 0.00 H new ATOM 0 HA TRP A 4 0.192 -3.258 0.260 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.837 -4.951 1.236 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.583 -3.883 0.064 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.484 -3.881 -1.564 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.908 -5.826 -3.224 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.088 -7.004 0.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.207 -8.400 -3.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.353 -9.213 -0.885 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.985 -9.927 -2.768 1.00 0.00 H new ATOM 79 N LEU A 5 -2.610 -1.664 0.871 1.00 0.00 N ATOM 80 CA LEU A 5 -3.313 -0.407 0.675 1.00 0.00 C ATOM 81 C LEU A 5 -3.378 -0.092 -0.821 1.00 0.00 C ATOM 82 O LEU A 5 -3.775 1.005 -1.211 1.00 0.00 O ATOM 83 CB LEU A 5 -2.669 0.702 1.509 1.00 0.00 C ATOM 84 CG LEU A 5 -3.009 2.135 1.097 1.00 0.00 C ATOM 85 CD1 LEU A 5 -2.177 2.570 -0.111 1.00 0.00 C ATOM 86 CD2 LEU A 5 -4.510 2.292 0.845 1.00 0.00 C ATOM 0 H LEU A 5 -3.187 -2.423 1.233 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.341 -0.486 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.964 0.565 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.587 0.580 1.466 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.750 2.798 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.438 3.593 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.117 2.521 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.382 1.907 -0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.724 3.320 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.817 1.617 0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.059 2.051 1.755 1.00 0.00 H new ATOM 98 N ALA A 6 -2.982 -1.074 -1.618 1.00 0.00 N ATOM 99 CA ALA A 6 -2.991 -0.915 -3.062 1.00 0.00 C ATOM 100 C ALA A 6 -4.322 -0.296 -3.495 1.00 0.00 C ATOM 101 O ALA A 6 -5.296 -1.011 -3.728 1.00 0.00 O ATOM 102 CB ALA A 6 -2.734 -2.269 -3.726 1.00 0.00 C ATOM 0 H ALA A 6 -2.653 -1.982 -1.291 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.196 -0.240 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.741 -2.150 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.764 -2.651 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.514 -2.972 -3.433 1.00 0.00 H new ATOM 108 N HIS A 7 -4.321 1.025 -3.589 1.00 0.00 N ATOM 109 CA HIS A 7 -5.516 1.748 -3.989 1.00 0.00 C ATOM 110 C HIS A 7 -5.119 3.059 -4.671 1.00 0.00 C ATOM 111 O HIS A 7 -3.939 3.399 -4.731 1.00 0.00 O ATOM 112 CB HIS A 7 -6.449 1.960 -2.795 1.00 0.00 C ATOM 113 CG HIS A 7 -6.964 3.373 -2.661 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.150 3.797 -3.235 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.442 4.453 -2.012 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.324 5.076 -2.939 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.264 5.482 -2.182 1.00 0.00 N ATOM 0 H HIS A 7 -3.511 1.614 -3.395 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.077 1.157 -4.713 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.298 1.282 -2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.920 1.689 -1.881 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -8.783 3.222 -3.791 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.517 4.469 -1.454 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.159 5.690 -3.243 1.00 0.00 H new ATOM 126 N ALA A 8 -6.128 3.759 -5.168 1.00 0.00 N ATOM 127 CA ALA A 8 -5.899 5.026 -5.843 1.00 0.00 C ATOM 128 C ALA A 8 -5.321 6.033 -4.847 1.00 0.00 C ATOM 129 O ALA A 8 -4.848 5.652 -3.777 1.00 0.00 O ATOM 130 CB ALA A 8 -7.206 5.512 -6.472 1.00 0.00 C ATOM 0 H ALA A 8 -7.106 3.473 -5.117 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.174 4.907 -6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.035 6.462 -6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.559 4.775 -7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.957 5.646 -5.693 1.00 0.00 H new ATOM 136 N LYS A 9 -5.379 7.299 -5.233 1.00 0.00 N ATOM 137 CA LYS A 9 -4.867 8.363 -4.387 1.00 0.00 C ATOM 138 C LYS A 9 -3.370 8.541 -4.648 1.00 0.00 C ATOM 139 O LYS A 9 -2.541 7.975 -3.936 1.00 0.00 O ATOM 140 CB LYS A 9 -5.208 8.093 -2.921 1.00 0.00 C ATOM 141 CG LYS A 9 -5.736 9.357 -2.239 1.00 0.00 C ATOM 142 CD LYS A 9 -7.186 9.172 -1.788 1.00 0.00 C ATOM 143 CE LYS A 9 -7.647 10.350 -0.926 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.596 9.992 0.509 1.00 0.00 N ATOM 0 H LYS A 9 -5.773 7.612 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.348 9.310 -4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.955 7.302 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.321 7.736 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.112 9.598 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.670 10.200 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.833 9.080 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.279 8.245 -1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.012 11.216 -1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.663 10.634 -1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.912 10.802 1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.220 9.179 0.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.621 9.743 0.770 1.00 0.00 H new ATOM 158 N ALA A 10 -3.069 9.329 -5.669 1.00 0.00 N ATOM 159 CA ALA A 10 -1.686 9.588 -6.032 1.00 0.00 C ATOM 160 C ALA A 10 -0.894 8.279 -5.974 1.00 0.00 C ATOM 161 O ALA A 10 0.210 8.241 -5.434 1.00 0.00 O ATOM 162 CB ALA A 10 -1.107 10.660 -5.107 1.00 0.00 C ATOM 0 H ALA A 10 -3.759 9.797 -6.257 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.622 9.968 -7.052 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.070 10.854 -5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.686 11.578 -5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.152 10.313 -4.075 1.00 0.00 H new ATOM 168 N GLY A 11 -1.490 7.239 -6.539 1.00 0.00 N ATOM 169 CA GLY A 11 -0.855 5.933 -6.558 1.00 0.00 C ATOM 170 C GLY A 11 -0.440 5.504 -5.149 1.00 0.00 C ATOM 171 O GLY A 11 0.622 4.910 -4.965 1.00 0.00 O ATOM 0 H GLY A 11 -2.406 7.275 -6.987 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.541 5.197 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.021 5.960 -7.206 1.00 0.00 H new ATOM 175 N TYR A 12 -1.298 5.821 -4.192 1.00 0.00 N ATOM 176 CA TYR A 12 -1.034 5.476 -2.805 1.00 0.00 C ATOM 177 C TYR A 12 -0.612 4.011 -2.676 1.00 0.00 C ATOM 178 O TYR A 12 0.036 3.632 -1.701 1.00 0.00 O ATOM 179 CB TYR A 12 -2.355 5.681 -2.061 1.00 0.00 C ATOM 180 CG TYR A 12 -2.209 5.735 -0.539 1.00 0.00 C ATOM 181 CD1 TYR A 12 -1.144 6.403 0.030 1.00 0.00 C ATOM 182 CD2 TYR A 12 -3.144 5.115 0.266 1.00 0.00 C ATOM 183 CE1 TYR A 12 -1.007 6.454 1.462 1.00 0.00 C ATOM 184 CE2 TYR A 12 -3.007 5.165 1.699 1.00 0.00 C ATOM 185 CZ TYR A 12 -1.945 5.832 2.226 1.00 0.00 C ATOM 186 OH TYR A 12 -1.816 5.880 3.579 1.00 0.00 O ATOM 0 H TYR A 12 -2.177 6.313 -4.349 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.228 6.090 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.814 6.608 -2.405 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.037 4.872 -2.322 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.413 6.888 -0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.978 4.593 -0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.178 6.974 1.919 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.731 4.684 2.340 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.558 5.394 3.996 1.00 0.00 H new ATOM 196 N ILE A 13 -0.995 3.228 -3.673 1.00 0.00 N ATOM 197 CA ILE A 13 -0.665 1.813 -3.682 1.00 0.00 C ATOM 198 C ILE A 13 0.836 1.643 -3.438 1.00 0.00 C ATOM 199 O ILE A 13 1.643 2.426 -3.937 1.00 0.00 O ATOM 200 CB ILE A 13 -1.155 1.157 -4.975 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.513 -0.218 -5.170 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.923 2.074 -6.177 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.814 -0.102 -5.923 1.00 0.00 C ATOM 0 H ILE A 13 -1.531 3.546 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.181 1.296 -2.873 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.231 1.001 -4.892 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.345 -0.686 -4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.193 -0.866 -5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.280 1.584 -7.083 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.466 3.008 -6.032 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.142 2.284 -6.274 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.249 -1.093 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.639 0.344 -6.902 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.500 0.527 -5.356 1.00 0.00 H new ATOM 215 N VAL A 14 1.165 0.615 -2.669 1.00 0.00 N ATOM 216 CA VAL A 14 2.555 0.332 -2.352 1.00 0.00 C ATOM 217 C VAL A 14 2.908 -1.075 -2.837 1.00 0.00 C ATOM 218 O VAL A 14 2.258 -1.607 -3.737 1.00 0.00 O ATOM 219 CB VAL A 14 2.800 0.527 -0.855 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.510 -0.759 -0.079 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.225 1.017 -0.592 1.00 0.00 C ATOM 0 H VAL A 14 0.493 -0.032 -2.256 1.00 0.00 H new ATOM 0 HA VAL A 14 3.214 1.029 -2.869 1.00 0.00 H new ATOM 0 HB VAL A 14 2.111 1.294 -0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.692 -0.592 0.983 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.469 -1.047 -0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.162 -1.556 -0.438 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.373 1.148 0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.937 0.284 -0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.382 1.969 -1.098 1.00 0.00 H new ATOM 231 N HIS A 15 3.936 -1.639 -2.220 1.00 0.00 N ATOM 232 CA HIS A 15 4.383 -2.974 -2.577 1.00 0.00 C ATOM 233 C HIS A 15 5.470 -3.430 -1.602 1.00 0.00 C ATOM 234 O HIS A 15 6.555 -3.831 -2.020 1.00 0.00 O ATOM 235 CB HIS A 15 4.838 -3.022 -4.037 1.00 0.00 C ATOM 236 CG HIS A 15 3.732 -3.338 -5.015 1.00 0.00 C ATOM 237 ND1 HIS A 15 3.736 -2.888 -6.324 1.00 0.00 N ATOM 238 CD2 HIS A 15 2.587 -4.065 -4.862 1.00 0.00 C ATOM 239 CE1 HIS A 15 2.639 -3.329 -6.922 1.00 0.00 C ATOM 240 NE2 HIS A 15 1.928 -4.057 -6.014 1.00 0.00 N ATOM 0 H HIS A 15 4.472 -1.195 -1.475 1.00 0.00 H new ATOM 0 HA HIS A 15 3.552 -3.674 -2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.279 -2.061 -4.301 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.623 -3.771 -4.138 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.271 -4.562 -3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.357 -3.144 -7.948 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.036 -4.519 -6.191 1.00 0.00 H new ATOM 249 N TRP A 16 5.142 -3.352 -0.321 1.00 0.00 N ATOM 250 CA TRP A 16 6.077 -3.751 0.717 1.00 0.00 C ATOM 251 C TRP A 16 6.417 -5.228 0.504 1.00 0.00 C ATOM 252 O TRP A 16 6.217 -5.764 -0.584 1.00 0.00 O ATOM 253 CB TRP A 16 5.508 -3.464 2.108 1.00 0.00 C ATOM 254 CG TRP A 16 4.918 -2.060 2.261 1.00 0.00 C ATOM 255 CD1 TRP A 16 3.638 -1.721 2.466 1.00 0.00 C ATOM 256 CD2 TRP A 16 5.642 -0.813 2.212 1.00 0.00 C ATOM 257 NE1 TRP A 16 3.484 -0.352 2.552 1.00 0.00 N ATOM 258 CE2 TRP A 16 4.742 0.217 2.393 1.00 0.00 C ATOM 259 CE3 TRP A 16 7.013 -0.564 2.021 1.00 0.00 C ATOM 260 CZ2 TRP A 16 5.114 1.567 2.402 1.00 0.00 C ATOM 261 CZ3 TRP A 16 7.368 0.791 2.032 1.00 0.00 C ATOM 262 CH2 TRP A 16 6.474 1.840 2.213 1.00 0.00 C ATOM 0 H TRP A 16 4.241 -3.018 0.022 1.00 0.00 H new ATOM 0 HA TRP A 16 6.996 -3.168 0.653 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.734 -4.199 2.332 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.298 -3.598 2.847 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.828 -2.430 2.553 1.00 0.00 H new ATOM 0 HE1 TRP A 16 2.609 0.149 2.704 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.735 -1.355 1.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.390 2.355 2.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.410 1.038 1.890 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.827 2.861 2.208 1.00 0.00 H new ATOM 273 N THR A 17 6.927 -5.843 1.562 1.00 0.00 N ATOM 274 CA THR A 17 7.297 -7.247 1.504 1.00 0.00 C ATOM 275 C THR A 17 7.235 -7.872 2.899 1.00 0.00 C ATOM 276 O THR A 17 7.860 -8.901 3.150 1.00 0.00 O ATOM 277 CB THR A 17 8.679 -7.345 0.855 1.00 0.00 C ATOM 278 OG1 THR A 17 9.076 -5.988 0.677 1.00 0.00 O ATOM 279 CG2 THR A 17 8.619 -7.905 -0.568 1.00 0.00 C ATOM 0 H THR A 17 7.092 -5.395 2.463 1.00 0.00 H new ATOM 0 HA THR A 17 6.595 -7.817 0.895 1.00 0.00 H new ATOM 0 HB THR A 17 9.323 -7.976 1.467 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.964 -5.958 0.262 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.626 -7.954 -0.983 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.186 -8.905 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.002 -7.255 -1.189 1.00 0.00 H new ATOM 287 N ALA A 18 6.476 -7.224 3.770 1.00 0.00 N ATOM 288 CA ALA A 18 6.325 -7.703 5.133 1.00 0.00 C ATOM 289 C ALA A 18 7.674 -7.623 5.850 1.00 0.00 C ATOM 290 O ALA A 18 7.734 -7.687 7.077 1.00 0.00 O ATOM 291 CB ALA A 18 5.757 -9.124 5.115 1.00 0.00 C ATOM 0 H ALA A 18 5.959 -6.371 3.558 1.00 0.00 H new ATOM 0 HA ALA A 18 5.622 -7.078 5.684 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.644 -9.484 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.785 -9.121 4.622 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.437 -9.781 4.573 1.00 0.00 H new