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 Set 1.1: A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot 130:sc=0.000524 USER MOD Single : A 1 SER OG : rot -108:sc= 0.616 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= -0.0676 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.759 -0.050 -0.742 1.00 4.21 N ATOM 2 CA SER A 1 2.419 -0.352 -2.012 1.00 34.43 C ATOM 3 C SER A 1 3.110 -1.700 -1.961 1.00 5.44 C ATOM 4 O SER A 1 2.585 -2.644 -2.531 1.00 70.34 O ATOM 5 CB SER A 1 3.439 0.758 -2.381 1.00 71.21 C ATOM 6 OG SER A 1 4.397 0.948 -1.329 1.00 0.40 O ATOM 0 H3 SER A 1 1.294 0.878 -0.804 1.00 4.21 H new ATOM 0 HA SER A 1 1.650 -0.390 -2.784 1.00 34.43 H new ATOM 0 HB2 SER A 1 3.955 0.491 -3.303 1.00 71.21 H new ATOM 0 HB3 SER A 1 2.912 1.693 -2.570 1.00 71.21 H new ATOM 0 HG SER A 1 4.217 1.796 -0.872 1.00 0.40 H new ATOM 12 N ILE A 2 4.279 -1.806 -1.284 1.00 31.14 N ATOM 13 CA ILE A 2 4.992 -3.078 -1.173 1.00 20.23 C ATOM 14 C ILE A 2 5.347 -3.348 0.272 1.00 15.42 C ATOM 15 O ILE A 2 6.322 -4.040 0.522 1.00 71.23 O ATOM 16 CB ILE A 2 6.222 -3.102 -2.136 1.00 21.40 C ATOM 17 CG1 ILE A 2 7.151 -1.852 -2.020 1.00 25.35 C ATOM 18 CG2 ILE A 2 5.733 -3.232 -3.606 1.00 24.33 C ATOM 19 CD1 ILE A 2 7.752 -1.614 -0.610 1.00 0.33 C ATOM 0 H ILE A 2 4.736 -1.025 -0.813 1.00 31.14 H new ATOM 0 HA ILE A 2 4.345 -3.896 -1.491 1.00 20.23 H new ATOM 0 HB ILE A 2 6.819 -3.964 -1.836 1.00 21.40 H new ATOM 0 HG12 ILE A 2 7.968 -1.957 -2.734 1.00 25.35 H new ATOM 0 HG13 ILE A 2 6.584 -0.968 -2.311 1.00 25.35 H new ATOM 0 HG21 ILE A 2 6.593 -3.248 -4.275 1.00 24.33 H new ATOM 0 HG22 ILE A 2 5.166 -4.156 -3.721 1.00 24.33 H new ATOM 0 HG23 ILE A 2 5.096 -2.383 -3.854 1.00 24.33 H new ATOM 0 HD11 ILE A 2 8.382 -0.725 -0.628 1.00 0.33 H new ATOM 0 HD12 ILE A 2 6.946 -1.473 0.110 1.00 0.33 H new ATOM 0 HD13 ILE A 2 8.351 -2.477 -0.319 1.00 0.33 H new ATOM 31 N GLY A 3 4.564 -2.815 1.238 1.00 14.24 N ATOM 32 CA GLY A 3 4.868 -3.015 2.649 1.00 24.32 C ATOM 33 C GLY A 3 3.869 -3.978 3.233 1.00 64.31 C ATOM 34 O GLY A 3 2.856 -4.216 2.594 1.00 42.54 O ATOM 0 H GLY A 3 3.732 -2.253 1.057 1.00 14.24 H new ATOM 0 HA2 GLY A 3 5.879 -3.405 2.765 1.00 24.32 H new ATOM 0 HA3 GLY A 3 4.830 -2.064 3.181 1.00 24.32 H new ATOM 38 N ASP A 4 4.151 -4.511 4.447 1.00 51.21 N ATOM 39 CA ASP A 4 3.233 -5.413 5.132 1.00 12.04 C ATOM 40 C ASP A 4 2.875 -4.877 6.515 1.00 2.01 C ATOM 41 O ASP A 4 2.347 -5.604 7.356 1.00 32.11 O ATOM 42 CB ASP A 4 3.851 -6.807 5.256 1.00 13.41 C ATOM 43 CG ASP A 4 5.288 -6.762 5.736 1.00 1.01 C ATOM 44 OD1 ASP A 4 5.537 -6.175 6.809 1.00 13.45 O ATOM 45 OD2 ASP A 4 6.165 -7.314 5.038 1.00 54.21 O ATOM 0 H ASP A 4 5.012 -4.323 4.961 1.00 51.21 H new ATOM 0 HA ASP A 4 2.320 -5.480 4.540 1.00 12.04 H new ATOM 0 HB2 ASP A 4 3.258 -7.404 5.949 1.00 13.41 H new ATOM 0 HB3 ASP A 4 3.810 -7.307 4.288 1.00 13.41 H new ATOM 50 N SER A 5 3.168 -3.601 6.743 1.00 0.34 N ATOM 51 CA SER A 5 2.882 -2.968 8.026 1.00 60.31 C ATOM 52 C SER A 5 1.390 -3.024 8.338 1.00 13.11 C ATOM 53 O SER A 5 0.619 -3.667 7.627 1.00 32.33 O ATOM 54 CB SER A 5 3.359 -1.515 8.020 1.00 45.15 C ATOM 55 OG SER A 5 3.872 -1.141 9.287 1.00 64.15 O ATOM 0 H SER A 5 3.603 -2.985 6.056 1.00 0.34 H new ATOM 0 HA SER A 5 3.419 -3.515 8.801 1.00 60.31 H new ATOM 0 HB2 SER A 5 4.129 -1.385 7.260 1.00 45.15 H new ATOM 0 HB3 SER A 5 2.532 -0.858 7.751 1.00 45.15 H new ATOM 0 HG SER A 5 4.172 -0.208 9.256 1.00 64.15 H new ATOM 61 N GLY A 6 0.989 -2.344 9.408 1.00 4.42 N ATOM 62 CA GLY A 6 -0.409 -2.328 9.797 1.00 24.02 C ATOM 63 C GLY A 6 -1.129 -1.083 9.320 1.00 74.15 C ATOM 64 O GLY A 6 -2.286 -0.852 9.673 1.00 34.05 O ATOM 0 H GLY A 6 1.608 -1.804 10.013 1.00 4.42 H new ATOM 0 HA2 GLY A 6 -0.906 -3.209 9.391 1.00 24.02 H new ATOM 0 HA3 GLY A 6 -0.482 -2.393 10.883 1.00 24.02 H new ATOM 68 N LEU A 7 -0.505 -0.196 8.504 1.00 72.52 N ATOM 69 CA LEU A 7 -1.155 1.034 8.043 1.00 61.44 C ATOM 70 C LEU A 7 -1.485 0.803 6.584 1.00 11.44 C ATOM 71 O LEU A 7 -0.558 0.789 5.790 1.00 32.53 O ATOM 72 CB LEU A 7 -0.217 2.270 8.165 1.00 1.13 C ATOM 73 CG LEU A 7 0.103 2.697 9.632 1.00 42.05 C ATOM 74 CD1 LEU A 7 1.017 1.676 10.369 1.00 60.04 C ATOM 75 CD2 LEU A 7 0.783 4.096 9.633 1.00 61.02 C ATOM 0 H LEU A 7 0.447 -0.319 8.158 1.00 72.52 H new ATOM 0 HA LEU A 7 -2.036 1.244 8.650 1.00 61.44 H new ATOM 0 HB2 LEU A 7 0.719 2.052 7.651 1.00 1.13 H new ATOM 0 HB3 LEU A 7 -0.677 3.112 7.647 1.00 1.13 H new ATOM 0 HG LEU A 7 -0.844 2.732 10.170 1.00 42.05 H new ATOM 0 HD11 LEU A 7 1.206 2.024 11.384 1.00 60.04 H new ATOM 0 HD12 LEU A 7 0.523 0.705 10.405 1.00 60.04 H new ATOM 0 HD13 LEU A 7 1.963 1.583 9.835 1.00 60.04 H new ATOM 0 HD21 LEU A 7 1.005 4.392 10.658 1.00 61.02 H new ATOM 0 HD22 LEU A 7 1.709 4.051 9.059 1.00 61.02 H new ATOM 0 HD23 LEU A 7 0.112 4.827 9.182 1.00 61.02 H new ATOM 87 N ARG A 8 -2.767 0.598 6.194 1.00 43.11 N ATOM 88 CA ARG A 8 -3.046 0.264 4.797 1.00 63.42 C ATOM 89 C ARG A 8 -2.638 1.432 3.931 1.00 20.05 C ATOM 90 O ARG A 8 -2.684 2.548 4.422 1.00 52.24 O ATOM 91 CB ARG A 8 -4.522 -0.118 4.491 1.00 42.21 C ATOM 92 CG ARG A 8 -4.984 -1.364 5.297 1.00 32.22 C ATOM 93 CD ARG A 8 -6.432 -1.803 4.944 1.00 14.40 C ATOM 94 NE ARG A 8 -6.936 -2.811 5.884 1.00 60.40 N ATOM 95 CZ ARG A 8 -8.136 -3.349 5.802 1.00 22.40 C ATOM 96 NH1 ARG A 8 -8.985 -3.054 4.843 1.00 32.10 N ATOM 97 NH2 ARG A 8 -8.504 -4.215 6.719 1.00 50.01 N ATOM 0 H ARG A 8 -3.583 0.657 6.803 1.00 43.11 H new ATOM 0 HA ARG A 8 -2.467 -0.633 4.578 1.00 63.42 H new ATOM 0 HB2 ARG A 8 -5.170 0.726 4.726 1.00 42.21 H new ATOM 0 HB3 ARG A 8 -4.631 -0.316 3.425 1.00 42.21 H new ATOM 0 HG2 ARG A 8 -4.301 -2.191 5.103 1.00 32.22 H new ATOM 0 HG3 ARG A 8 -4.925 -1.145 6.363 1.00 32.22 H new ATOM 0 HD2 ARG A 8 -7.089 -0.934 4.955 1.00 14.40 H new ATOM 0 HD3 ARG A 8 -6.454 -2.206 3.931 1.00 14.40 H new ATOM 0 HE ARG A 8 -6.324 -3.112 6.642 1.00 60.40 H new ATOM 0 HH11 ARG A 8 -8.725 -2.382 4.121 1.00 32.10 H new ATOM 0 HH12 ARG A 8 -9.904 -3.497 4.821 1.00 32.10 H new ATOM 0 HH21 ARG A 8 -7.865 -4.459 7.476 1.00 50.01 H new ATOM 0 HH22 ARG A 8 -9.429 -4.643 6.674 1.00 50.01 H new ATOM 111 N GLU A 9 -2.236 1.215 2.655 1.00 33.13 N ATOM 112 CA GLU A 9 -1.858 2.351 1.820 1.00 53.20 C ATOM 113 C GLU A 9 -3.110 3.120 1.480 1.00 32.43 C ATOM 114 O GLU A 9 -3.086 4.339 1.549 1.00 62.23 O ATOM 115 CB GLU A 9 -1.161 2.001 0.477 1.00 61.15 C ATOM 116 CG GLU A 9 0.180 1.238 0.657 1.00 65.24 C ATOM 117 CD GLU A 9 0.846 0.948 -0.668 1.00 71.14 C ATOM 118 OE1 GLU A 9 0.532 1.618 -1.638 1.00 74.14 O ATOM 0 H GLU A 9 -2.171 0.301 2.208 1.00 33.13 H new ATOM 0 HA GLU A 9 -1.131 2.911 2.408 1.00 53.20 H new ATOM 0 HB2 GLU A 9 -1.837 1.395 -0.127 1.00 61.15 H new ATOM 0 HB3 GLU A 9 -0.975 2.921 -0.078 1.00 61.15 H new ATOM 0 HG2 GLU A 9 0.852 1.828 1.280 1.00 65.24 H new ATOM 0 HG3 GLU A 9 -0.003 0.302 1.184 1.00 65.24 H new ATOM 125 N SER A 10 -4.200 2.408 1.108 1.00 63.34 N ATOM 126 CA SER A 10 -5.435 3.069 0.696 1.00 70.42 C ATOM 127 C SER A 10 -6.613 2.387 1.349 1.00 72.21 C ATOM 128 O SER A 10 -6.456 1.295 1.872 1.00 40.34 O ATOM 129 CB SER A 10 -5.563 3.055 -0.851 1.00 1.01 C ATOM 130 OG SER A 10 -5.533 1.724 -1.391 1.00 31.21 O ATOM 0 H SER A 10 -4.238 1.389 1.089 1.00 63.34 H new ATOM 0 HA SER A 10 -5.416 4.110 1.017 1.00 70.42 H new ATOM 0 HB2 SER A 10 -6.495 3.541 -1.140 1.00 1.01 H new ATOM 0 HB3 SER A 10 -4.751 3.639 -1.285 1.00 1.01 H new ATOM 0 HG SER A 10 -5.618 1.765 -2.366 1.00 31.21 H new ATOM 136 N MET A 11 -7.801 3.034 1.337 1.00 25.24 N ATOM 137 CA MET A 11 -8.963 2.458 2.009 1.00 64.51 C ATOM 138 C MET A 11 -9.364 1.167 1.330 1.00 64.42 C ATOM 139 O MET A 11 -9.675 0.211 2.023 1.00 73.45 O ATOM 140 CB MET A 11 -10.172 3.438 1.987 1.00 53.23 C ATOM 141 CG MET A 11 -9.935 4.714 2.841 1.00 4.25 C ATOM 142 SD MET A 11 -9.936 4.292 4.616 1.00 50.11 S ATOM 143 CE MET A 11 -9.749 5.949 5.347 1.00 23.15 C ATOM 0 H MET A 11 -7.968 3.930 0.880 1.00 25.24 H new ATOM 0 HA MET A 11 -8.686 2.266 3.046 1.00 64.51 H new ATOM 0 HB2 MET A 11 -10.377 3.730 0.957 1.00 53.23 H new ATOM 0 HB3 MET A 11 -11.058 2.921 2.355 1.00 53.23 H new ATOM 0 HG2 MET A 11 -8.984 5.171 2.569 1.00 4.25 H new ATOM 0 HG3 MET A 11 -10.713 5.449 2.634 1.00 4.25 H new ATOM 0 HE1 MET A 11 -9.732 5.867 6.434 1.00 23.15 H new ATOM 0 HE2 MET A 11 -8.817 6.396 5.002 1.00 23.15 H new ATOM 0 HE3 MET A 11 -10.587 6.577 5.044 1.00 23.15 H new ATOM 153 N SER A 12 -9.385 1.124 -0.022 1.00 51.15 N ATOM 154 CA SER A 12 -9.906 -0.055 -0.711 1.00 61.13 C ATOM 155 C SER A 12 -8.933 -1.214 -0.714 1.00 1.42 C ATOM 156 O SER A 12 -9.335 -2.315 -0.371 1.00 74.31 O ATOM 157 CB SER A 12 -10.278 0.302 -2.176 1.00 11.34 C ATOM 158 OG SER A 12 -11.142 1.450 -2.215 1.00 3.41 O ATOM 0 H SER A 12 -9.056 1.872 -0.632 1.00 51.15 H new ATOM 0 HA SER A 12 -10.791 -0.370 -0.159 1.00 61.13 H new ATOM 0 HB2 SER A 12 -9.372 0.503 -2.748 1.00 11.34 H new ATOM 0 HB3 SER A 12 -10.772 -0.547 -2.648 1.00 11.34 H new ATOM 0 HG SER A 12 -11.364 1.661 -3.146 1.00 3.41 H new ATOM 164 N SER A 13 -7.659 -1.008 -1.122 1.00 3.23 N ATOM 165 CA SER A 13 -6.761 -2.149 -1.325 1.00 21.15 C ATOM 166 C SER A 13 -6.333 -2.773 -0.014 1.00 34.34 C ATOM 167 O SER A 13 -6.663 -2.231 1.029 1.00 23.21 O ATOM 168 CB SER A 13 -5.507 -1.728 -2.138 1.00 51.45 C ATOM 169 OG SER A 13 -4.715 -2.853 -2.561 1.00 11.44 O ATOM 0 H SER A 13 -7.248 -0.093 -1.309 1.00 3.23 H new ATOM 0 HA SER A 13 -7.321 -2.895 -1.888 1.00 21.15 H new ATOM 0 HB2 SER A 13 -5.821 -1.160 -3.014 1.00 51.45 H new ATOM 0 HB3 SER A 13 -4.892 -1.064 -1.531 1.00 51.45 H new ATOM 0 HG SER A 13 -3.940 -2.535 -3.069 1.00 11.44 H new ATOM 175 N GLN A 14 -5.592 -3.909 -0.068 1.00 74.11 N ATOM 176 CA GLN A 14 -5.113 -4.588 1.139 1.00 31.34 C ATOM 177 C GLN A 14 -3.598 -4.559 1.196 1.00 20.13 C ATOM 178 O GLN A 14 -3.006 -5.569 1.545 1.00 13.10 O ATOM 179 CB GLN A 14 -5.633 -6.057 1.165 1.00 42.04 C ATOM 180 CG GLN A 14 -5.130 -6.902 -0.046 1.00 14.34 C ATOM 181 CD GLN A 14 -4.818 -8.322 0.369 1.00 50.22 C ATOM 182 OE1 GLN A 14 -3.656 -8.630 0.585 1.00 70.23 O ATOM 183 NE2 GLN A 14 -5.828 -9.208 0.497 1.00 12.13 N ATOM 0 H GLN A 14 -5.319 -4.365 -0.939 1.00 74.11 H new ATOM 0 HA GLN A 14 -5.498 -4.065 2.014 1.00 31.34 H new ATOM 0 HB2 GLN A 14 -5.313 -6.534 2.092 1.00 42.04 H new ATOM 0 HB3 GLN A 14 -6.723 -6.051 1.169 1.00 42.04 H new ATOM 0 HG2 GLN A 14 -5.889 -6.908 -0.829 1.00 14.34 H new ATOM 0 HG3 GLN A 14 -4.238 -6.440 -0.470 1.00 14.34 H new ATOM 0 HE21 GLN A 14 -6.788 -8.918 0.309 1.00 12.13 H new ATOM 0 HE22 GLN A 14 -5.632 -10.168 0.782 1.00 12.13 H new ATOM 192 N THR A 15 -2.952 -3.418 0.859 1.00 11.24 N ATOM 193 CA THR A 15 -1.486 -3.343 0.855 1.00 75.33 C ATOM 194 C THR A 15 -1.066 -2.291 1.855 1.00 51.04 C ATOM 195 O THR A 15 -1.947 -1.587 2.321 1.00 12.44 O ATOM 196 CB THR A 15 -0.935 -3.107 -0.581 1.00 32.53 C ATOM 197 OG1 THR A 15 0.506 -3.091 -0.588 1.00 74.43 O ATOM 198 CG2 THR A 15 -1.416 -1.772 -1.201 1.00 65.21 C ATOM 0 H THR A 15 -3.421 -2.553 0.591 1.00 11.24 H new ATOM 0 HA THR A 15 -1.049 -4.293 1.163 1.00 75.33 H new ATOM 0 HB THR A 15 -1.320 -3.936 -1.175 1.00 32.53 H new ATOM 0 HG1 THR A 15 0.836 -3.693 -1.287 1.00 74.43 H new ATOM 0 HG21 THR A 15 -0.999 -1.665 -2.202 1.00 65.21 H new ATOM 0 HG22 THR A 15 -2.504 -1.769 -1.259 1.00 65.21 H new ATOM 0 HG23 THR A 15 -1.084 -0.941 -0.578 1.00 65.21 H new ATOM 206 N TYR A 16 0.237 -2.179 2.215 1.00 72.20 N ATOM 207 CA TYR A 16 0.652 -1.286 3.299 1.00 45.20 C ATOM 208 C TYR A 16 1.912 -0.544 2.903 1.00 31.23 C ATOM 209 O TYR A 16 2.574 -0.997 1.983 1.00 61.44 O ATOM 210 CB TYR A 16 0.902 -2.125 4.580 1.00 43.13 C ATOM 211 CG TYR A 16 -0.301 -3.021 4.919 1.00 72.51 C ATOM 212 CD1 TYR A 16 -0.518 -4.219 4.231 1.00 41.10 C ATOM 213 CD2 TYR A 16 -1.193 -2.662 5.933 1.00 1.14 C ATOM 214 CE1 TYR A 16 -1.625 -5.020 4.528 1.00 21.33 C ATOM 215 CE2 TYR A 16 -2.277 -3.479 6.265 1.00 70.11 C ATOM 216 CZ TYR A 16 -2.514 -4.654 5.543 1.00 53.30 C ATOM 217 OH TYR A 16 -3.616 -5.470 5.816 1.00 23.33 O ATOM 0 H TYR A 16 0.999 -2.692 1.772 1.00 72.20 H new ATOM 0 HA TYR A 16 -0.133 -0.555 3.494 1.00 45.20 H new ATOM 0 HB2 TYR A 16 1.789 -2.744 4.442 1.00 43.13 H new ATOM 0 HB3 TYR A 16 1.106 -1.458 5.418 1.00 43.13 H new ATOM 0 HD1 TYR A 16 0.176 -4.528 3.463 1.00 41.10 H new ATOM 0 HD2 TYR A 16 -1.042 -1.737 6.469 1.00 1.14 H new ATOM 0 HE1 TYR A 16 -1.795 -5.928 3.969 1.00 21.33 H new ATOM 0 HE2 TYR A 16 -2.932 -3.204 7.079 1.00 70.11 H new ATOM 0 HH TYR A 16 -4.138 -5.081 6.549 1.00 23.33 H new ATOM 227 N TRP A 17 2.259 0.584 3.570 1.00 54.44 N ATOM 228 CA TRP A 17 3.507 1.286 3.251 1.00 52.50 C ATOM 229 C TRP A 17 4.638 0.583 3.974 1.00 44.30 C ATOM 230 O TRP A 17 4.345 0.027 5.021 1.00 51.24 O ATOM 231 CB TRP A 17 3.452 2.775 3.700 1.00 65.25 C ATOM 232 CG TRP A 17 2.469 3.568 2.875 1.00 34.14 C ATOM 233 CD1 TRP A 17 1.297 4.089 3.278 1.00 74.41 C ATOM 234 CD2 TRP A 17 2.626 3.936 1.420 1.00 5.11 C ATOM 235 NE1 TRP A 17 0.722 4.701 2.276 1.00 65.23 N ATOM 236 CE2 TRP A 17 1.449 4.604 1.146 1.00 61.54 C ATOM 237 CE3 TRP A 17 3.606 3.754 0.445 1.00 43.20 C ATOM 238 CZ2 TRP A 17 1.143 5.063 -0.135 1.00 73.15 C ATOM 239 CZ3 TRP A 17 3.309 4.193 -0.851 1.00 4.50 C ATOM 240 CH2 TRP A 17 2.091 4.828 -1.139 1.00 62.22 C ATOM 0 H TRP A 17 1.703 1.011 4.311 1.00 54.44 H new ATOM 0 HA TRP A 17 3.660 1.270 2.172 1.00 52.50 H new ATOM 0 HB2 TRP A 17 3.171 2.828 4.752 1.00 65.25 H new ATOM 0 HB3 TRP A 17 4.444 3.219 3.612 1.00 65.25 H new ATOM 0 HD1 TRP A 17 0.892 4.014 4.277 1.00 74.41 H new ATOM 0 HE1 TRP A 17 -0.169 5.193 2.342 1.00 65.23 H new ATOM 0 HE3 TRP A 17 4.554 3.294 0.680 1.00 43.20 H new ATOM 0 HZ2 TRP A 17 0.216 5.577 -0.344 1.00 73.15 H new ATOM 0 HZ3 TRP A 17 4.029 4.041 -1.642 1.00 4.50 H new ATOM 0 HH2 TRP A 17 1.881 5.141 -2.151 1.00 62.22 H new ATOM 251 N PRO A 18 5.914 0.551 3.504 1.00 0.44 N ATOM 252 CA PRO A 18 6.953 -0.148 4.248 1.00 34.10 C ATOM 253 C PRO A 18 7.388 0.721 5.397 1.00 3.05 C ATOM 254 O PRO A 18 7.705 0.229 6.468 1.00 54.43 O ATOM 255 CB PRO A 18 8.054 -0.230 3.163 1.00 22.13 C ATOM 256 CG PRO A 18 7.851 1.070 2.353 1.00 34.23 C ATOM 257 CD PRO A 18 6.312 1.192 2.258 1.00 55.33 C ATOM 0 HA PRO A 18 6.678 -1.111 4.678 1.00 34.10 H new ATOM 0 HB2 PRO A 18 9.050 -0.278 3.603 1.00 22.13 H new ATOM 0 HB3 PRO A 18 7.938 -1.116 2.538 1.00 22.13 H new ATOM 0 HG2 PRO A 18 8.293 1.930 2.856 1.00 34.23 H new ATOM 0 HG3 PRO A 18 8.311 1.006 1.367 1.00 34.23 H new ATOM 0 HD2 PRO A 18 5.982 2.229 2.202 1.00 55.33 H new ATOM 0 HD3 PRO A 18 5.910 0.682 1.383 1.00 55.33 H new