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 -100:sc= 0.732 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 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 15 THR OG1 : rot -168:sc= 0.137 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.057 0.198 -0.713 1.00 54.11 N ATOM 2 CA SER A 1 2.689 -0.126 -1.994 1.00 73.42 C ATOM 3 C SER A 1 3.398 -1.462 -1.947 1.00 65.35 C ATOM 4 O SER A 1 2.923 -2.403 -2.564 1.00 22.03 O ATOM 5 CB SER A 1 3.683 0.993 -2.392 1.00 25.11 C ATOM 6 OG SER A 1 4.654 1.141 -1.341 1.00 3.55 O ATOM 0 H3 SER A 1 1.581 1.120 -0.784 1.00 54.11 H new ATOM 0 HA SER A 1 1.903 -0.196 -2.745 1.00 73.42 H new ATOM 0 HB2 SER A 1 4.177 0.743 -3.331 1.00 25.11 H new ATOM 0 HB3 SER A 1 3.152 1.931 -2.551 1.00 25.11 H new ATOM 0 HG SER A 1 4.416 1.910 -0.782 1.00 3.55 H new ATOM 12 N ILE A 2 4.537 -1.548 -1.221 1.00 73.31 N ATOM 13 CA ILE A 2 5.293 -2.798 -1.140 1.00 41.43 C ATOM 14 C ILE A 2 5.652 -3.089 0.300 1.00 53.53 C ATOM 15 O ILE A 2 6.701 -3.659 0.553 1.00 52.33 O ATOM 16 CB ILE A 2 6.515 -2.774 -2.114 1.00 12.11 C ATOM 17 CG1 ILE A 2 7.385 -1.482 -2.002 1.00 11.24 C ATOM 18 CG2 ILE A 2 6.023 -2.926 -3.582 1.00 32.25 C ATOM 19 CD1 ILE A 2 8.008 -1.234 -0.604 1.00 2.11 C ATOM 0 H ILE A 2 4.940 -0.773 -0.694 1.00 73.31 H new ATOM 0 HA ILE A 2 4.675 -3.631 -1.476 1.00 41.43 H new ATOM 0 HB ILE A 2 7.149 -3.611 -1.822 1.00 12.11 H new ATOM 0 HG12 ILE A 2 8.188 -1.537 -2.737 1.00 11.24 H new ATOM 0 HG13 ILE A 2 6.769 -0.623 -2.267 1.00 11.24 H new ATOM 0 HG21 ILE A 2 6.879 -2.909 -4.256 1.00 32.25 H new ATOM 0 HG22 ILE A 2 5.494 -3.872 -3.692 1.00 32.25 H new ATOM 0 HG23 ILE A 2 5.351 -2.104 -3.828 1.00 32.25 H new ATOM 0 HD11 ILE A 2 8.594 -0.315 -0.625 1.00 2.11 H new ATOM 0 HD12 ILE A 2 7.214 -1.142 0.137 1.00 2.11 H new ATOM 0 HD13 ILE A 2 8.655 -2.071 -0.340 1.00 2.11 H new ATOM 31 N GLY A 3 4.772 -2.707 1.254 1.00 75.43 N ATOM 32 CA GLY A 3 5.053 -2.919 2.668 1.00 2.32 C ATOM 33 C GLY A 3 4.062 -3.904 3.228 1.00 25.33 C ATOM 34 O GLY A 3 3.060 -4.154 2.572 1.00 3.04 O ATOM 0 H GLY A 3 3.877 -2.258 1.061 1.00 75.43 H new ATOM 0 HA2 GLY A 3 6.068 -3.294 2.797 1.00 2.32 H new ATOM 0 HA3 GLY A 3 4.990 -1.975 3.209 1.00 2.32 H new ATOM 38 N ASP A 4 4.336 -4.444 4.442 1.00 75.44 N ATOM 39 CA ASP A 4 3.428 -5.377 5.100 1.00 12.30 C ATOM 40 C ASP A 4 3.030 -4.864 6.481 1.00 62.42 C ATOM 41 O ASP A 4 2.503 -5.613 7.304 1.00 62.24 O ATOM 42 CB ASP A 4 4.079 -6.755 5.222 1.00 72.41 C ATOM 43 CG ASP A 4 3.521 -7.749 4.222 1.00 22.31 C ATOM 44 OD1 ASP A 4 3.583 -7.467 3.008 1.00 41.45 O ATOM 45 OD2 ASP A 4 3.022 -8.810 4.654 1.00 11.43 O ATOM 0 H ASP A 4 5.182 -4.240 4.974 1.00 75.44 H new ATOM 0 HA ASP A 4 2.528 -5.462 4.490 1.00 12.30 H new ATOM 0 HB2 ASP A 4 5.155 -6.660 5.074 1.00 72.41 H new ATOM 0 HB3 ASP A 4 3.929 -7.137 6.232 1.00 72.41 H new ATOM 50 N SER A 5 3.287 -3.584 6.728 1.00 3.00 N ATOM 51 CA SER A 5 2.961 -2.973 8.011 1.00 52.40 C ATOM 52 C SER A 5 1.464 -3.067 8.293 1.00 64.52 C ATOM 53 O SER A 5 0.723 -3.721 7.560 1.00 43.24 O ATOM 54 CB SER A 5 3.403 -1.508 8.029 1.00 32.12 C ATOM 55 OG SER A 5 4.154 -1.217 9.195 1.00 44.43 O ATOM 0 H SER A 5 3.720 -2.950 6.057 1.00 3.00 H new ATOM 0 HA SER A 5 3.495 -3.517 8.790 1.00 52.40 H new ATOM 0 HB2 SER A 5 4.002 -1.295 7.144 1.00 32.12 H new ATOM 0 HB3 SER A 5 2.528 -0.860 7.985 1.00 32.12 H new ATOM 0 HG SER A 5 4.426 -0.276 9.182 1.00 44.43 H new ATOM 61 N GLY A 6 1.027 -2.410 9.362 1.00 11.43 N ATOM 62 CA GLY A 6 -0.378 -2.432 9.724 1.00 55.15 C ATOM 63 C GLY A 6 -1.119 -1.199 9.246 1.00 15.32 C ATOM 64 O GLY A 6 -2.288 -0.999 9.581 1.00 71.15 O ATOM 0 H GLY A 6 1.621 -1.862 9.985 1.00 11.43 H new ATOM 0 HA2 GLY A 6 -0.846 -3.320 9.300 1.00 55.15 H new ATOM 0 HA3 GLY A 6 -0.470 -2.510 10.807 1.00 55.15 H new ATOM 68 N LEU A 7 -0.516 -0.296 8.435 1.00 55.20 N ATOM 69 CA LEU A 7 -1.196 0.915 7.975 1.00 51.33 C ATOM 70 C LEU A 7 -1.480 0.686 6.507 1.00 42.53 C ATOM 71 O LEU A 7 -0.538 0.747 5.732 1.00 41.12 O ATOM 72 CB LEU A 7 -0.311 2.184 8.148 1.00 61.31 C ATOM 73 CG LEU A 7 -0.043 2.585 9.630 1.00 72.42 C ATOM 74 CD1 LEU A 7 0.950 1.623 10.340 1.00 14.53 C ATOM 75 CD2 LEU A 7 0.518 4.034 9.691 1.00 31.04 C ATOM 0 H LEU A 7 0.440 -0.394 8.092 1.00 55.20 H new ATOM 0 HA LEU A 7 -2.100 1.090 8.558 1.00 51.33 H new ATOM 0 HB2 LEU A 7 0.645 2.016 7.651 1.00 61.31 H new ATOM 0 HB3 LEU A 7 -0.792 3.020 7.640 1.00 61.31 H new ATOM 0 HG LEU A 7 -0.997 2.521 10.154 1.00 72.42 H new ATOM 0 HD11 LEU A 7 1.100 1.950 11.369 1.00 14.53 H new ATOM 0 HD12 LEU A 7 0.543 0.612 10.336 1.00 14.53 H new ATOM 0 HD13 LEU A 7 1.904 1.632 9.814 1.00 14.53 H new ATOM 0 HD21 LEU A 7 0.703 4.309 10.729 1.00 31.04 H new ATOM 0 HD22 LEU A 7 1.451 4.087 9.129 1.00 31.04 H new ATOM 0 HD23 LEU A 7 -0.206 4.723 9.257 1.00 31.04 H new ATOM 87 N ARG A 8 -2.737 0.400 6.089 1.00 50.31 N ATOM 88 CA ARG A 8 -2.971 0.101 4.676 1.00 22.24 C ATOM 89 C ARG A 8 -2.589 1.323 3.877 1.00 75.45 C ATOM 90 O ARG A 8 -2.724 2.419 4.398 1.00 33.35 O ATOM 91 CB ARG A 8 -4.422 -0.332 4.323 1.00 53.15 C ATOM 92 CG ARG A 8 -4.813 -1.671 5.009 1.00 70.42 C ATOM 93 CD ARG A 8 -6.280 -2.117 4.716 1.00 3.30 C ATOM 94 NE ARG A 8 -6.967 -2.698 5.878 1.00 53.14 N ATOM 95 CZ ARG A 8 -8.178 -3.215 5.832 1.00 43.44 C ATOM 96 NH1 ARG A 8 -8.881 -3.296 4.725 1.00 42.33 N ATOM 97 NH2 ARG A 8 -8.710 -3.668 6.946 1.00 63.04 N ATOM 0 H ARG A 8 -3.563 0.373 6.687 1.00 50.31 H new ATOM 0 HA ARG A 8 -2.358 -0.766 4.429 1.00 22.24 H new ATOM 0 HB2 ARG A 8 -5.118 0.449 4.629 1.00 53.15 H new ATOM 0 HB3 ARG A 8 -4.516 -0.437 3.242 1.00 53.15 H new ATOM 0 HG2 ARG A 8 -4.131 -2.453 4.676 1.00 70.42 H new ATOM 0 HG3 ARG A 8 -4.681 -1.570 6.086 1.00 70.42 H new ATOM 0 HD2 ARG A 8 -6.848 -1.256 4.363 1.00 3.30 H new ATOM 0 HD3 ARG A 8 -6.273 -2.848 3.907 1.00 3.30 H new ATOM 0 HE ARG A 8 -6.477 -2.701 6.773 1.00 53.14 H new ATOM 0 HH11 ARG A 8 -8.493 -2.949 3.848 1.00 42.33 H new ATOM 0 HH12 ARG A 8 -9.815 -3.706 4.743 1.00 42.33 H new ATOM 0 HH21 ARG A 8 -8.186 -3.615 7.820 1.00 63.04 H new ATOM 0 HH22 ARG A 8 -9.646 -4.073 6.936 1.00 63.04 H new ATOM 111 N GLU A 9 -2.106 1.170 2.623 1.00 13.11 N ATOM 112 CA GLU A 9 -1.741 2.349 1.848 1.00 1.24 C ATOM 113 C GLU A 9 -3.018 3.087 1.520 1.00 5.55 C ATOM 114 O GLU A 9 -3.057 4.301 1.645 1.00 72.22 O ATOM 115 CB GLU A 9 -1.020 2.053 0.504 1.00 44.44 C ATOM 116 CG GLU A 9 0.320 1.284 0.664 1.00 61.03 C ATOM 117 CD GLU A 9 0.989 1.029 -0.669 1.00 43.51 C ATOM 118 OE1 GLU A 9 0.544 1.567 -1.671 1.00 70.21 O ATOM 0 H GLU A 9 -1.968 0.276 2.152 1.00 13.11 H new ATOM 0 HA GLU A 9 -1.039 2.917 2.459 1.00 1.24 H new ATOM 0 HB2 GLU A 9 -1.686 1.473 -0.134 1.00 44.44 H new ATOM 0 HB3 GLU A 9 -0.828 2.995 -0.009 1.00 44.44 H new ATOM 0 HG2 GLU A 9 0.992 1.856 1.304 1.00 61.03 H new ATOM 0 HG3 GLU A 9 0.135 0.334 1.165 1.00 61.03 H new ATOM 125 N SER A 10 -4.060 2.335 1.094 1.00 32.34 N ATOM 126 CA SER A 10 -5.313 2.936 0.654 1.00 60.11 C ATOM 127 C SER A 10 -6.471 2.272 1.364 1.00 5.42 C ATOM 128 O SER A 10 -6.269 1.265 2.024 1.00 23.21 O ATOM 129 CB SER A 10 -5.402 2.670 -0.870 1.00 12.25 C ATOM 130 OG SER A 10 -5.172 1.279 -1.141 1.00 25.51 O ATOM 0 H SER A 10 -4.045 1.316 1.051 1.00 32.34 H new ATOM 0 HA SER A 10 -5.351 4.003 0.875 1.00 60.11 H new ATOM 0 HB2 SER A 10 -6.384 2.964 -1.242 1.00 12.25 H new ATOM 0 HB3 SER A 10 -4.667 3.278 -1.397 1.00 12.25 H new ATOM 0 HG SER A 10 -5.232 1.119 -2.106 1.00 25.51 H new ATOM 136 N MET A 11 -7.699 2.820 1.222 1.00 43.21 N ATOM 137 CA MET A 11 -8.862 2.188 1.844 1.00 12.45 C ATOM 138 C MET A 11 -9.237 0.911 1.120 1.00 10.23 C ATOM 139 O MET A 11 -9.660 -0.021 1.786 1.00 33.33 O ATOM 140 CB MET A 11 -10.088 3.145 1.860 1.00 34.52 C ATOM 141 CG MET A 11 -9.916 4.310 2.871 1.00 14.12 C ATOM 142 SD MET A 11 -10.026 3.654 4.572 1.00 1.10 S ATOM 143 CE MET A 11 -10.062 5.192 5.543 1.00 2.31 C ATOM 0 H MET A 11 -7.898 3.672 0.697 1.00 43.21 H new ATOM 0 HA MET A 11 -8.585 1.953 2.872 1.00 12.45 H new ATOM 0 HB2 MET A 11 -10.239 3.554 0.861 1.00 34.52 H new ATOM 0 HB3 MET A 11 -10.985 2.578 2.112 1.00 34.52 H new ATOM 0 HG2 MET A 11 -8.954 4.799 2.719 1.00 14.12 H new ATOM 0 HG3 MET A 11 -10.686 5.064 2.709 1.00 14.12 H new ATOM 0 HE1 MET A 11 -10.128 4.951 6.604 1.00 2.31 H new ATOM 0 HE2 MET A 11 -9.152 5.761 5.356 1.00 2.31 H new ATOM 0 HE3 MET A 11 -10.928 5.786 5.251 1.00 2.31 H new ATOM 153 N SER A 12 -9.116 0.839 -0.228 1.00 63.34 N ATOM 154 CA SER A 12 -9.608 -0.338 -0.949 1.00 72.42 C ATOM 155 C SER A 12 -8.570 -1.444 -1.002 1.00 4.03 C ATOM 156 O SER A 12 -8.792 -2.483 -0.398 1.00 62.31 O ATOM 157 CB SER A 12 -10.128 0.049 -2.358 1.00 44.34 C ATOM 158 OG SER A 12 -10.679 -1.116 -2.995 1.00 22.32 O ATOM 0 H SER A 12 -8.695 1.561 -0.813 1.00 63.34 H new ATOM 0 HA SER A 12 -10.454 -0.739 -0.391 1.00 72.42 H new ATOM 0 HB2 SER A 12 -10.887 0.827 -2.278 1.00 44.34 H new ATOM 0 HB3 SER A 12 -9.315 0.457 -2.959 1.00 44.34 H new ATOM 0 HG SER A 12 -11.011 -0.876 -3.885 1.00 22.32 H new ATOM 164 N SER A 13 -7.437 -1.266 -1.722 1.00 11.44 N ATOM 165 CA SER A 13 -6.464 -2.354 -1.855 1.00 51.50 C ATOM 166 C SER A 13 -5.915 -2.761 -0.503 1.00 74.45 C ATOM 167 O SER A 13 -5.893 -1.927 0.389 1.00 21.44 O ATOM 168 CB SER A 13 -5.309 -1.965 -2.819 1.00 1.23 C ATOM 169 OG SER A 13 -4.434 -3.063 -3.127 1.00 44.53 O ATOM 0 H SER A 13 -7.187 -0.402 -2.204 1.00 11.44 H new ATOM 0 HA SER A 13 -6.986 -3.209 -2.284 1.00 51.50 H new ATOM 0 HB2 SER A 13 -5.733 -1.576 -3.745 1.00 1.23 H new ATOM 0 HB3 SER A 13 -4.727 -1.159 -2.372 1.00 1.23 H new ATOM 0 HG SER A 13 -3.730 -2.759 -3.737 1.00 44.53 H new ATOM 175 N GLN A 14 -5.470 -4.034 -0.344 1.00 62.45 N ATOM 176 CA GLN A 14 -4.945 -4.509 0.937 1.00 20.20 C ATOM 177 C GLN A 14 -3.432 -4.561 0.870 1.00 75.20 C ATOM 178 O GLN A 14 -2.863 -5.636 0.981 1.00 32.34 O ATOM 179 CB GLN A 14 -5.554 -5.902 1.265 1.00 23.30 C ATOM 180 CG GLN A 14 -7.105 -5.864 1.285 1.00 45.34 C ATOM 181 CD GLN A 14 -7.664 -7.227 1.631 1.00 24.34 C ATOM 182 OE1 GLN A 14 -7.235 -8.203 1.035 1.00 75.43 O ATOM 183 NE2 GLN A 14 -8.622 -7.340 2.579 1.00 22.23 N ATOM 0 H GLN A 14 -5.469 -4.734 -1.086 1.00 62.45 H new ATOM 0 HA GLN A 14 -5.225 -3.825 1.738 1.00 20.20 H new ATOM 0 HB2 GLN A 14 -5.218 -6.629 0.525 1.00 23.30 H new ATOM 0 HB3 GLN A 14 -5.186 -6.240 2.234 1.00 23.30 H new ATOM 0 HG2 GLN A 14 -7.447 -5.129 2.013 1.00 45.34 H new ATOM 0 HG3 GLN A 14 -7.480 -5.547 0.312 1.00 45.34 H new ATOM 0 HE21 GLN A 14 -8.963 -6.508 3.062 1.00 22.23 H new ATOM 0 HE22 GLN A 14 -9.004 -8.257 2.811 1.00 22.23 H new ATOM 192 N THR A 15 -2.774 -3.390 0.699 1.00 23.02 N ATOM 193 CA THR A 15 -1.309 -3.321 0.672 1.00 10.21 C ATOM 194 C THR A 15 -0.894 -2.304 1.710 1.00 52.20 C ATOM 195 O THR A 15 -1.762 -1.539 2.093 1.00 74.51 O ATOM 196 CB THR A 15 -0.809 -3.011 -0.770 1.00 74.53 C ATOM 197 OG1 THR A 15 0.624 -3.062 -0.871 1.00 62.00 O ATOM 198 CG2 THR A 15 -1.323 -1.656 -1.318 1.00 22.03 C ATOM 0 H THR A 15 -3.239 -2.490 0.579 1.00 23.02 H new ATOM 0 HA THR A 15 -0.844 -4.273 0.927 1.00 10.21 H new ATOM 0 HB THR A 15 -1.234 -3.801 -1.390 1.00 74.53 H new ATOM 0 HG1 THR A 15 0.905 -2.685 -1.731 1.00 62.00 H new ATOM 0 HG21 THR A 15 -0.938 -1.502 -2.326 1.00 22.03 H new ATOM 0 HG22 THR A 15 -2.413 -1.663 -1.343 1.00 22.03 H new ATOM 0 HG23 THR A 15 -0.980 -0.848 -0.671 1.00 22.03 H new ATOM 206 N TYR A 16 0.373 -2.278 2.194 1.00 55.35 N ATOM 207 CA TYR A 16 0.751 -1.379 3.286 1.00 51.42 C ATOM 208 C TYR A 16 1.996 -0.604 2.907 1.00 63.10 C ATOM 209 O TYR A 16 2.693 -1.043 2.007 1.00 72.52 O ATOM 210 CB TYR A 16 0.972 -2.216 4.573 1.00 71.35 C ATOM 211 CG TYR A 16 -0.231 -3.129 4.859 1.00 21.21 C ATOM 212 CD1 TYR A 16 -0.417 -4.314 4.143 1.00 25.31 C ATOM 213 CD2 TYR A 16 -1.158 -2.796 5.854 1.00 41.42 C ATOM 214 CE1 TYR A 16 -1.553 -5.102 4.352 1.00 61.13 C ATOM 215 CE2 TYR A 16 -2.255 -3.618 6.117 1.00 64.44 C ATOM 216 CZ TYR A 16 -2.485 -4.752 5.330 1.00 1.04 C ATOM 217 OH TYR A 16 -3.627 -5.539 5.504 1.00 1.12 O ATOM 0 H TYR A 16 1.131 -2.864 1.845 1.00 55.35 H new ATOM 0 HA TYR A 16 -0.044 -0.657 3.473 1.00 51.42 H new ATOM 0 HB2 TYR A 16 1.873 -2.821 4.466 1.00 71.35 H new ATOM 0 HB3 TYR A 16 1.134 -1.549 5.420 1.00 71.35 H new ATOM 0 HD1 TYR A 16 0.324 -4.624 3.421 1.00 25.31 H new ATOM 0 HD2 TYR A 16 -1.022 -1.890 6.426 1.00 41.42 H new ATOM 0 HE1 TYR A 16 -1.710 -5.987 3.753 1.00 61.13 H new ATOM 0 HE2 TYR A 16 -2.927 -3.379 6.928 1.00 64.44 H new ATOM 0 HH TYR A 16 -4.176 -5.164 6.224 1.00 1.12 H new ATOM 227 N TRP A 17 2.294 0.542 3.568 1.00 13.43 N ATOM 228 CA TRP A 17 3.524 1.280 3.262 1.00 51.45 C ATOM 229 C TRP A 17 4.664 0.614 4.002 1.00 41.53 C ATOM 230 O TRP A 17 4.373 0.039 5.039 1.00 30.43 O ATOM 231 CB TRP A 17 3.433 2.762 3.721 1.00 72.33 C ATOM 232 CG TRP A 17 2.469 3.571 2.892 1.00 14.31 C ATOM 233 CD1 TRP A 17 1.314 4.124 3.303 1.00 11.25 C ATOM 234 CD2 TRP A 17 2.626 3.930 1.435 1.00 44.53 C ATOM 235 NE1 TRP A 17 0.752 4.761 2.305 1.00 45.40 N ATOM 236 CE2 TRP A 17 1.482 4.661 1.178 1.00 10.31 C ATOM 237 CE3 TRP A 17 3.579 3.692 0.445 1.00 53.22 C ATOM 238 CZ2 TRP A 17 1.199 5.174 -0.086 1.00 63.13 C ATOM 239 CZ3 TRP A 17 3.330 4.235 -0.823 1.00 24.55 C ATOM 240 CH2 TRP A 17 2.148 4.945 -1.091 1.00 72.10 C ATOM 0 H TRP A 17 1.712 0.958 4.295 1.00 13.43 H new ATOM 0 HA TRP A 17 3.680 1.269 2.183 1.00 51.45 H new ATOM 0 HB2 TRP A 17 3.124 2.796 4.766 1.00 72.33 H new ATOM 0 HB3 TRP A 17 4.422 3.216 3.666 1.00 72.33 H new ATOM 0 HD1 TRP A 17 0.911 4.054 4.303 1.00 11.25 H new ATOM 0 HE1 TRP A 17 -0.129 5.270 2.374 1.00 45.40 H new ATOM 0 HE3 TRP A 17 4.469 3.115 0.646 1.00 53.22 H new ATOM 0 HZ2 TRP A 17 0.290 5.723 -0.282 1.00 63.13 H new ATOM 0 HZ3 TRP A 17 4.060 4.105 -1.608 1.00 24.55 H new ATOM 0 HH2 TRP A 17 1.968 5.320 -2.088 1.00 72.10 H new ATOM 251 N PRO A 18 5.949 0.638 3.560 1.00 24.54 N ATOM 252 CA PRO A 18 6.995 -0.022 4.329 1.00 42.32 C ATOM 253 C PRO A 18 7.361 0.849 5.502 1.00 34.43 C ATOM 254 O PRO A 18 7.449 0.382 6.626 1.00 32.55 O ATOM 255 CB PRO A 18 8.129 -0.058 3.277 1.00 32.11 C ATOM 256 CG PRO A 18 7.891 1.236 2.469 1.00 21.53 C ATOM 257 CD PRO A 18 6.350 1.300 2.326 1.00 74.24 C ATOM 0 HA PRO A 18 6.745 -0.998 4.745 1.00 42.32 H new ATOM 0 HB2 PRO A 18 9.114 -0.067 3.744 1.00 32.11 H new ATOM 0 HB3 PRO A 18 8.067 -0.945 2.647 1.00 32.11 H new ATOM 0 HG2 PRO A 18 8.282 2.111 2.989 1.00 21.53 H new ATOM 0 HG3 PRO A 18 8.382 1.197 1.497 1.00 21.53 H new ATOM 0 HD2 PRO A 18 5.980 2.323 2.264 1.00 74.24 H new ATOM 0 HD3 PRO A 18 5.993 0.778 1.439 1.00 74.24 H new TER 265 PRO A 18