USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 126 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 1 SER H1 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -103:sc= 0.36 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 32:sc= 0.121 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -164:sc= 0.195 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.823 0.057 -0.655 1.00 24.33 N ATOM 2 CA SER A 1 2.380 -0.262 -1.971 1.00 32.43 C ATOM 3 C SER A 1 3.048 -1.621 -1.981 1.00 53.22 C ATOM 4 O SER A 1 2.497 -2.541 -2.566 1.00 11.51 O ATOM 5 CB SER A 1 3.369 0.845 -2.420 1.00 53.14 C ATOM 6 OG SER A 1 4.433 1.010 -1.472 1.00 74.25 O ATOM 0 H3 SER A 1 1.374 0.994 -0.686 1.00 24.33 H new ATOM 0 HA SER A 1 1.555 -0.302 -2.683 1.00 32.43 H new ATOM 0 HB2 SER A 1 3.784 0.591 -3.395 1.00 53.14 H new ATOM 0 HB3 SER A 1 2.834 1.788 -2.537 1.00 53.14 H new ATOM 0 HG SER A 1 4.269 1.812 -0.933 1.00 74.25 H new ATOM 12 N ILE A 2 4.233 -1.760 -1.341 1.00 35.22 N ATOM 13 CA ILE A 2 4.941 -3.040 -1.308 1.00 45.34 C ATOM 14 C ILE A 2 5.362 -3.359 0.109 1.00 42.34 C ATOM 15 O ILE A 2 6.377 -4.011 0.296 1.00 13.02 O ATOM 16 CB ILE A 2 6.116 -3.043 -2.337 1.00 23.12 C ATOM 17 CG1 ILE A 2 7.046 -1.793 -2.243 1.00 52.43 C ATOM 18 CG2 ILE A 2 5.547 -3.142 -3.781 1.00 75.24 C ATOM 19 CD1 ILE A 2 7.733 -1.592 -0.867 1.00 75.23 C ATOM 0 H ILE A 2 4.707 -1.003 -0.848 1.00 35.22 H new ATOM 0 HA ILE A 2 4.276 -3.845 -1.619 1.00 45.34 H new ATOM 0 HB ILE A 2 6.729 -3.910 -2.091 1.00 23.12 H new ATOM 0 HG12 ILE A 2 7.817 -1.873 -3.009 1.00 52.43 H new ATOM 0 HG13 ILE A 2 6.459 -0.904 -2.473 1.00 52.43 H new ATOM 0 HG21 ILE A 2 6.369 -3.144 -4.497 1.00 75.24 H new ATOM 0 HG22 ILE A 2 4.974 -4.064 -3.884 1.00 75.24 H new ATOM 0 HG23 ILE A 2 4.898 -2.288 -3.976 1.00 75.24 H new ATOM 0 HD11 ILE A 2 8.358 -0.699 -0.899 1.00 75.23 H new ATOM 0 HD12 ILE A 2 6.973 -1.475 -0.094 1.00 75.23 H new ATOM 0 HD13 ILE A 2 8.352 -2.460 -0.639 1.00 75.23 H new ATOM 31 N GLY A 3 4.581 -2.910 1.119 1.00 13.15 N ATOM 32 CA GLY A 3 4.941 -3.144 2.512 1.00 52.42 C ATOM 33 C GLY A 3 3.938 -4.085 3.127 1.00 72.21 C ATOM 34 O GLY A 3 2.881 -4.263 2.544 1.00 34.15 O ATOM 0 H GLY A 3 3.712 -2.392 0.985 1.00 13.15 H new ATOM 0 HA2 GLY A 3 5.943 -3.568 2.576 1.00 52.42 H new ATOM 0 HA3 GLY A 3 4.958 -2.202 3.060 1.00 52.42 H new ATOM 38 N ASP A 4 4.269 -4.666 4.308 1.00 54.52 N ATOM 39 CA ASP A 4 3.363 -5.566 5.012 1.00 63.43 C ATOM 40 C ASP A 4 3.086 -5.063 6.425 1.00 55.14 C ATOM 41 O ASP A 4 2.581 -5.802 7.270 1.00 71.13 O ATOM 42 CB ASP A 4 3.953 -6.977 5.066 1.00 2.52 C ATOM 43 CG ASP A 4 5.354 -6.996 5.644 1.00 5.05 C ATOM 44 OD1 ASP A 4 6.308 -6.687 4.900 1.00 44.12 O ATOM 45 OD2 ASP A 4 5.497 -7.319 6.842 1.00 62.40 O ATOM 0 H ASP A 4 5.161 -4.518 4.781 1.00 54.52 H new ATOM 0 HA ASP A 4 2.421 -5.594 4.465 1.00 63.43 H new ATOM 0 HB2 ASP A 4 3.306 -7.616 5.668 1.00 2.52 H new ATOM 0 HB3 ASP A 4 3.972 -7.399 4.061 1.00 2.52 H new ATOM 50 N SER A 5 3.419 -3.801 6.674 1.00 45.30 N ATOM 51 CA SER A 5 3.211 -3.200 7.986 1.00 14.40 C ATOM 52 C SER A 5 1.734 -3.230 8.369 1.00 70.33 C ATOM 53 O SER A 5 0.915 -3.836 7.679 1.00 52.31 O ATOM 54 CB SER A 5 3.722 -1.758 7.997 1.00 2.12 C ATOM 55 OG SER A 5 4.609 -1.540 9.081 1.00 53.30 O ATOM 0 H SER A 5 3.834 -3.175 5.984 1.00 45.30 H new ATOM 0 HA SER A 5 3.771 -3.782 8.718 1.00 14.40 H new ATOM 0 HB2 SER A 5 4.231 -1.542 7.058 1.00 2.12 H new ATOM 0 HB3 SER A 5 2.879 -1.071 8.069 1.00 2.12 H new ATOM 0 HG SER A 5 4.923 -0.612 9.065 1.00 53.30 H new ATOM 61 N GLY A 6 1.402 -2.572 9.475 1.00 11.31 N ATOM 62 CA GLY A 6 0.025 -2.535 9.932 1.00 71.52 C ATOM 63 C GLY A 6 -0.688 -1.261 9.524 1.00 22.30 C ATOM 64 O GLY A 6 -1.820 -1.013 9.941 1.00 21.54 O ATOM 0 H GLY A 6 2.062 -2.064 10.063 1.00 11.31 H new ATOM 0 HA2 GLY A 6 -0.512 -3.393 9.528 1.00 71.52 H new ATOM 0 HA3 GLY A 6 0.003 -2.628 11.018 1.00 71.52 H new ATOM 68 N LEU A 7 -0.109 -0.354 8.694 1.00 44.31 N ATOM 69 CA LEU A 7 -0.810 0.856 8.247 1.00 31.35 C ATOM 70 C LEU A 7 -1.176 0.642 6.796 1.00 74.43 C ATOM 71 O LEU A 7 -0.275 0.678 5.972 1.00 0.30 O ATOM 72 CB LEU A 7 0.065 2.140 8.353 1.00 51.44 C ATOM 73 CG LEU A 7 0.348 2.576 9.828 1.00 52.21 C ATOM 74 CD1 LEU A 7 1.784 2.182 10.274 1.00 52.41 C ATOM 75 CD2 LEU A 7 0.138 4.107 10.007 1.00 53.42 C ATOM 0 H LEU A 7 0.838 -0.447 8.328 1.00 44.31 H new ATOM 0 HA LEU A 7 -1.679 1.010 8.887 1.00 31.35 H new ATOM 0 HB2 LEU A 7 1.013 1.968 7.844 1.00 51.44 H new ATOM 0 HB3 LEU A 7 -0.434 2.956 7.830 1.00 51.44 H new ATOM 0 HG LEU A 7 -0.364 2.047 10.462 1.00 52.21 H new ATOM 0 HD11 LEU A 7 1.945 2.501 11.304 1.00 52.41 H new ATOM 0 HD12 LEU A 7 1.902 1.101 10.206 1.00 52.41 H new ATOM 0 HD13 LEU A 7 2.513 2.668 9.625 1.00 52.41 H new ATOM 0 HD21 LEU A 7 0.341 4.384 11.042 1.00 53.42 H new ATOM 0 HD22 LEU A 7 0.817 4.647 9.347 1.00 53.42 H new ATOM 0 HD23 LEU A 7 -0.891 4.365 9.758 1.00 53.42 H new ATOM 87 N ARG A 8 -2.464 0.408 6.446 1.00 24.22 N ATOM 88 CA ARG A 8 -2.791 0.161 5.043 1.00 73.12 C ATOM 89 C ARG A 8 -2.401 1.370 4.226 1.00 31.41 C ATOM 90 O ARG A 8 -2.387 2.462 4.772 1.00 44.23 O ATOM 91 CB ARG A 8 -4.285 -0.174 4.780 1.00 4.31 C ATOM 92 CG ARG A 8 -4.683 -1.543 5.396 1.00 31.44 C ATOM 93 CD ARG A 8 -6.166 -1.903 5.110 1.00 75.41 C ATOM 94 NE ARG A 8 -6.524 -3.199 5.692 1.00 63.12 N ATOM 95 CZ ARG A 8 -7.696 -3.774 5.524 1.00 65.50 C ATOM 96 NH1 ARG A 8 -8.663 -3.228 4.821 1.00 50.03 N ATOM 97 NH2 ARG A 8 -7.912 -4.944 6.082 1.00 72.32 N ATOM 0 H ARG A 8 -3.254 0.387 7.091 1.00 24.22 H new ATOM 0 HA ARG A 8 -2.227 -0.725 4.750 1.00 73.12 H new ATOM 0 HB2 ARG A 8 -4.914 0.611 5.201 1.00 4.31 H new ATOM 0 HB3 ARG A 8 -4.471 -0.190 3.706 1.00 4.31 H new ATOM 0 HG2 ARG A 8 -4.037 -2.323 4.993 1.00 31.44 H new ATOM 0 HG3 ARG A 8 -4.518 -1.517 6.473 1.00 31.44 H new ATOM 0 HD2 ARG A 8 -6.815 -1.128 5.517 1.00 75.41 H new ATOM 0 HD3 ARG A 8 -6.335 -1.927 4.033 1.00 75.41 H new ATOM 0 HE ARG A 8 -5.827 -3.682 6.258 1.00 63.12 H new ATOM 0 HH11 ARG A 8 -8.521 -2.320 4.378 1.00 50.03 H new ATOM 0 HH12 ARG A 8 -9.555 -3.712 4.719 1.00 50.03 H new ATOM 0 HH21 ARG A 8 -7.178 -5.389 6.633 1.00 72.32 H new ATOM 0 HH22 ARG A 8 -8.813 -5.407 5.964 1.00 72.32 H new ATOM 111 N GLU A 9 -2.078 1.203 2.922 1.00 14.23 N ATOM 112 CA GLU A 9 -1.713 2.362 2.117 1.00 42.13 C ATOM 113 C GLU A 9 -2.960 3.176 1.865 1.00 12.14 C ATOM 114 O GLU A 9 -2.896 4.390 1.975 1.00 2.23 O ATOM 115 CB GLU A 9 -1.093 2.029 0.733 1.00 43.24 C ATOM 116 CG GLU A 9 0.237 1.233 0.824 1.00 73.34 C ATOM 117 CD GLU A 9 0.811 0.950 -0.546 1.00 61.14 C ATOM 118 OE1 GLU A 9 0.339 1.520 -1.517 1.00 12.23 O ATOM 0 H GLU A 9 -2.066 0.309 2.432 1.00 14.23 H new ATOM 0 HA GLU A 9 -0.950 2.892 2.687 1.00 42.13 H new ATOM 0 HB2 GLU A 9 -1.812 1.453 0.151 1.00 43.24 H new ATOM 0 HB3 GLU A 9 -0.915 2.958 0.191 1.00 43.24 H new ATOM 0 HG2 GLU A 9 0.960 1.798 1.413 1.00 73.34 H new ATOM 0 HG3 GLU A 9 0.064 0.293 1.348 1.00 73.34 H new ATOM 125 N SER A 10 -4.089 2.510 1.521 1.00 72.24 N ATOM 126 CA SER A 10 -5.320 3.225 1.189 1.00 51.12 C ATOM 127 C SER A 10 -6.503 2.543 1.838 1.00 11.25 C ATOM 128 O SER A 10 -6.382 1.394 2.233 1.00 62.42 O ATOM 129 CB SER A 10 -5.511 3.293 -0.349 1.00 44.33 C ATOM 130 OG SER A 10 -5.580 1.987 -0.939 1.00 53.13 O ATOM 0 H SER A 10 -4.161 1.494 1.470 1.00 72.24 H new ATOM 0 HA SER A 10 -5.248 4.244 1.570 1.00 51.12 H new ATOM 0 HB2 SER A 10 -6.424 3.843 -0.577 1.00 44.33 H new ATOM 0 HB3 SER A 10 -4.685 3.849 -0.793 1.00 44.33 H new ATOM 0 HG SER A 10 -5.702 2.072 -1.908 1.00 53.13 H new ATOM 136 N MET A 11 -7.650 3.251 1.969 1.00 2.53 N ATOM 137 CA MET A 11 -8.796 2.675 2.669 1.00 1.35 C ATOM 138 C MET A 11 -9.330 1.457 1.950 1.00 44.52 C ATOM 139 O MET A 11 -9.759 0.529 2.618 1.00 12.21 O ATOM 140 CB MET A 11 -9.915 3.733 2.911 1.00 21.43 C ATOM 141 CG MET A 11 -10.665 4.203 1.634 1.00 54.24 C ATOM 142 SD MET A 11 -11.880 2.953 1.097 1.00 30.11 S ATOM 143 CE MET A 11 -12.636 3.823 -0.311 1.00 23.33 C ATOM 0 H MET A 11 -7.794 4.194 1.607 1.00 2.53 H new ATOM 0 HA MET A 11 -8.445 2.348 3.648 1.00 1.35 H new ATOM 0 HB2 MET A 11 -10.642 3.317 3.608 1.00 21.43 H new ATOM 0 HB3 MET A 11 -9.472 4.604 3.394 1.00 21.43 H new ATOM 0 HG2 MET A 11 -11.172 5.147 1.832 1.00 54.24 H new ATOM 0 HG3 MET A 11 -9.949 4.387 0.833 1.00 54.24 H new ATOM 0 HE1 MET A 11 -13.406 3.193 -0.757 1.00 23.33 H new ATOM 0 HE2 MET A 11 -13.084 4.754 0.035 1.00 23.33 H new ATOM 0 HE3 MET A 11 -11.871 4.043 -1.056 1.00 23.33 H new ATOM 153 N SER A 12 -9.328 1.435 0.597 1.00 45.11 N ATOM 154 CA SER A 12 -9.936 0.313 -0.117 1.00 35.52 C ATOM 155 C SER A 12 -9.019 -0.887 -0.181 1.00 40.14 C ATOM 156 O SER A 12 -9.462 -1.983 0.127 1.00 14.32 O ATOM 157 CB SER A 12 -10.313 0.706 -1.569 1.00 53.14 C ATOM 158 OG SER A 12 -10.927 -0.423 -2.215 1.00 1.33 O ATOM 0 H SER A 12 -8.924 2.160 0.004 1.00 45.11 H new ATOM 0 HA SER A 12 -10.832 0.052 0.447 1.00 35.52 H new ATOM 0 HB2 SER A 12 -10.997 1.555 -1.564 1.00 53.14 H new ATOM 0 HB3 SER A 12 -9.424 1.016 -2.118 1.00 53.14 H new ATOM 0 HG SER A 12 -11.170 -0.182 -3.133 1.00 1.33 H new ATOM 164 N SER A 13 -7.747 -0.712 -0.607 1.00 3.21 N ATOM 165 CA SER A 13 -6.901 -1.876 -0.883 1.00 32.25 C ATOM 166 C SER A 13 -6.473 -2.566 0.394 1.00 45.00 C ATOM 167 O SER A 13 -6.938 -2.182 1.456 1.00 34.12 O ATOM 168 CB SER A 13 -5.664 -1.459 -1.724 1.00 75.40 C ATOM 169 OG SER A 13 -4.957 -2.595 -2.252 1.00 52.34 O ATOM 0 H SER A 13 -7.304 0.194 -0.760 1.00 3.21 H new ATOM 0 HA SER A 13 -7.491 -2.589 -1.459 1.00 32.25 H new ATOM 0 HB2 SER A 13 -5.985 -0.819 -2.546 1.00 75.40 H new ATOM 0 HB3 SER A 13 -4.988 -0.869 -1.105 1.00 75.40 H new ATOM 0 HG SER A 13 -5.591 -3.320 -2.432 1.00 52.34 H new ATOM 175 N GLN A 14 -5.582 -3.583 0.293 1.00 30.32 N ATOM 176 CA GLN A 14 -5.120 -4.327 1.466 1.00 24.31 C ATOM 177 C GLN A 14 -3.617 -4.482 1.378 1.00 13.34 C ATOM 178 O GLN A 14 -3.105 -5.580 1.530 1.00 22.10 O ATOM 179 CB GLN A 14 -5.881 -5.680 1.555 1.00 24.25 C ATOM 180 CG GLN A 14 -5.552 -6.661 0.386 1.00 2.22 C ATOM 181 CD GLN A 14 -6.800 -7.189 -0.283 1.00 75.31 C ATOM 182 OE1 GLN A 14 -7.076 -8.375 -0.187 1.00 74.52 O ATOM 183 NE2 GLN A 14 -7.573 -6.322 -0.973 1.00 73.11 N ATOM 0 H GLN A 14 -5.177 -3.897 -0.589 1.00 30.32 H new ATOM 0 HA GLN A 14 -5.337 -3.792 2.391 1.00 24.31 H new ATOM 0 HB2 GLN A 14 -5.638 -6.162 2.502 1.00 24.25 H new ATOM 0 HB3 GLN A 14 -6.953 -5.484 1.563 1.00 24.25 H new ATOM 0 HG2 GLN A 14 -4.934 -6.150 -0.352 1.00 2.22 H new ATOM 0 HG3 GLN A 14 -4.966 -7.496 0.769 1.00 2.22 H new ATOM 0 HE21 GLN A 14 -7.310 -5.338 -1.031 1.00 73.11 H new ATOM 0 HE22 GLN A 14 -8.420 -6.651 -1.436 1.00 73.11 H new ATOM 192 N THR A 15 -2.913 -3.352 1.128 1.00 12.32 N ATOM 193 CA THR A 15 -1.453 -3.351 1.010 1.00 61.42 C ATOM 194 C THR A 15 -0.949 -2.310 1.982 1.00 71.31 C ATOM 195 O THR A 15 -1.771 -1.508 2.393 1.00 50.22 O ATOM 196 CB THR A 15 -1.036 -3.110 -0.471 1.00 15.50 C ATOM 197 OG1 THR A 15 0.385 -3.206 -0.657 1.00 12.02 O ATOM 198 CG2 THR A 15 -1.551 -1.763 -1.042 1.00 52.51 C ATOM 0 H THR A 15 -3.342 -2.435 1.006 1.00 12.32 H new ATOM 0 HA THR A 15 -1.003 -4.310 1.268 1.00 61.42 H new ATOM 0 HB THR A 15 -1.518 -3.911 -1.032 1.00 15.50 H new ATOM 0 HG1 THR A 15 0.629 -2.813 -1.521 1.00 12.02 H new ATOM 0 HG21 THR A 15 -1.225 -1.658 -2.077 1.00 52.51 H new ATOM 0 HG22 THR A 15 -2.640 -1.743 -1.001 1.00 52.51 H new ATOM 0 HG23 THR A 15 -1.150 -0.940 -0.450 1.00 52.51 H new ATOM 206 N TYR A 16 0.345 -2.304 2.384 1.00 72.01 N ATOM 207 CA TYR A 16 0.799 -1.406 3.447 1.00 32.42 C ATOM 208 C TYR A 16 2.043 -0.668 3.000 1.00 65.44 C ATOM 209 O TYR A 16 2.668 -1.120 2.055 1.00 52.02 O ATOM 210 CB TYR A 16 1.058 -2.255 4.718 1.00 10.04 C ATOM 211 CG TYR A 16 -0.154 -3.134 5.077 1.00 20.44 C ATOM 212 CD1 TYR A 16 -0.418 -4.316 4.375 1.00 61.42 C ATOM 213 CD2 TYR A 16 -1.009 -2.782 6.126 1.00 51.14 C ATOM 214 CE1 TYR A 16 -1.541 -5.091 4.677 1.00 44.01 C ATOM 215 CE2 TYR A 16 -2.107 -3.575 6.464 1.00 35.40 C ATOM 216 CZ TYR A 16 -2.386 -4.734 5.728 1.00 51.13 C ATOM 217 OH TYR A 16 -3.490 -5.537 6.025 1.00 40.31 O ATOM 0 H TYR A 16 1.072 -2.902 1.991 1.00 72.01 H new ATOM 0 HA TYR A 16 0.042 -0.655 3.672 1.00 32.42 H new ATOM 0 HB2 TYR A 16 1.932 -2.888 4.560 1.00 10.04 H new ATOM 0 HB3 TYR A 16 1.289 -1.595 5.555 1.00 10.04 H new ATOM 0 HD1 TYR A 16 0.254 -4.633 3.591 1.00 61.42 H new ATOM 0 HD2 TYR A 16 -0.816 -1.879 6.686 1.00 51.14 H new ATOM 0 HE1 TYR A 16 -1.756 -5.973 4.092 1.00 44.01 H new ATOM 0 HE2 TYR A 16 -2.741 -3.295 7.292 1.00 35.40 H new ATOM 0 HH TYR A 16 -3.978 -5.154 6.784 1.00 40.31 H new ATOM 227 N TRP A 17 2.415 0.463 3.648 1.00 52.22 N ATOM 228 CA TRP A 17 3.655 1.158 3.285 1.00 14.10 C ATOM 229 C TRP A 17 4.803 0.417 3.939 1.00 61.24 C ATOM 230 O TRP A 17 4.544 -0.163 4.981 1.00 12.11 O ATOM 231 CB TRP A 17 3.649 2.632 3.782 1.00 71.34 C ATOM 232 CG TRP A 17 2.650 3.474 3.030 1.00 52.30 C ATOM 233 CD1 TRP A 17 1.507 4.003 3.500 1.00 13.13 C ATOM 234 CD2 TRP A 17 2.757 3.893 1.584 1.00 73.34 C ATOM 235 NE1 TRP A 17 0.904 4.665 2.544 1.00 43.33 N ATOM 236 CE2 TRP A 17 1.584 4.595 1.384 1.00 72.14 C ATOM 237 CE3 TRP A 17 3.692 3.727 0.566 1.00 72.23 C ATOM 238 CZ2 TRP A 17 1.237 5.108 0.134 1.00 61.45 C ATOM 239 CZ3 TRP A 17 3.354 4.222 -0.701 1.00 60.03 C ATOM 240 CH2 TRP A 17 2.141 4.894 -0.915 1.00 54.40 C ATOM 0 H TRP A 17 1.884 0.897 4.403 1.00 52.22 H new ATOM 0 HA TRP A 17 3.754 1.175 2.200 1.00 14.10 H new ATOM 0 HB2 TRP A 17 3.415 2.655 4.846 1.00 71.34 H new ATOM 0 HB3 TRP A 17 4.645 3.059 3.665 1.00 71.34 H new ATOM 0 HD1 TRP A 17 1.142 3.898 4.511 1.00 13.13 H new ATOM 0 HE1 TRP A 17 0.027 5.171 2.664 1.00 43.33 H new ATOM 0 HE3 TRP A 17 4.638 3.237 0.745 1.00 72.23 H new ATOM 0 HZ2 TRP A 17 0.313 5.646 -0.018 1.00 61.45 H new ATOM 0 HZ3 TRP A 17 4.038 4.084 -1.525 1.00 60.03 H new ATOM 0 HH2 TRP A 17 1.900 5.252 -1.905 1.00 54.40 H new ATOM 251 N PRO A 18 6.059 0.380 3.422 1.00 53.42 N ATOM 252 CA PRO A 18 7.109 -0.357 4.111 1.00 24.35 C ATOM 253 C PRO A 18 7.581 0.461 5.284 1.00 1.21 C ATOM 254 O PRO A 18 7.622 -0.021 6.405 1.00 51.43 O ATOM 255 CB PRO A 18 8.179 -0.416 2.996 1.00 23.33 C ATOM 256 CG PRO A 18 7.964 0.909 2.233 1.00 62.13 C ATOM 257 CD PRO A 18 6.424 1.052 2.183 1.00 4.21 C ATOM 0 HA PRO A 18 6.835 -1.333 4.512 1.00 24.35 H new ATOM 0 HB2 PRO A 18 9.186 -0.485 3.407 1.00 23.33 H new ATOM 0 HB3 PRO A 18 8.039 -1.281 2.348 1.00 23.33 H new ATOM 0 HG2 PRO A 18 8.428 1.749 2.749 1.00 62.13 H new ATOM 0 HG3 PRO A 18 8.396 0.871 1.233 1.00 62.13 H new ATOM 0 HD2 PRO A 18 6.104 2.094 2.166 1.00 4.21 H new ATOM 0 HD3 PRO A 18 5.990 0.571 1.306 1.00 4.21 H new TER 265 PRO A 18