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 163:sc= 0.433 USER MOD Single : A 1 SER OG : rot -108:sc= 0.66 USER MOD Single : A 5 SER OG : rot 118:sc= 1.28 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= -0.206 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0686 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 1.719 0.040 -0.605 1.00 43.22 N ATOM 2 CA SER A 1 2.348 -0.200 -1.907 1.00 12.20 C ATOM 3 C SER A 1 3.052 -1.543 -1.946 1.00 65.32 C ATOM 4 O SER A 1 2.528 -2.465 -2.553 1.00 71.51 O ATOM 5 CB SER A 1 3.341 0.943 -2.253 1.00 12.05 C ATOM 6 OG SER A 1 4.330 1.095 -1.221 1.00 71.34 O ATOM 0 H3 SER A 1 1.247 0.967 -0.613 1.00 43.22 H new ATOM 0 HA SER A 1 1.557 -0.217 -2.657 1.00 12.20 H new ATOM 0 HB2 SER A 1 3.831 0.729 -3.203 1.00 12.05 H new ATOM 0 HB3 SER A 1 2.795 1.878 -2.379 1.00 12.05 H new ATOM 0 HG SER A 1 4.161 1.923 -0.725 1.00 71.34 H new ATOM 12 N ILE A 2 4.241 -1.663 -1.307 1.00 34.42 N ATOM 13 CA ILE A 2 4.972 -2.931 -1.268 1.00 32.20 C ATOM 14 C ILE A 2 5.354 -3.274 0.155 1.00 41.21 C ATOM 15 O ILE A 2 6.329 -3.983 0.352 1.00 13.12 O ATOM 16 CB ILE A 2 6.188 -2.899 -2.248 1.00 71.43 C ATOM 17 CG1 ILE A 2 7.109 -1.649 -2.080 1.00 41.32 C ATOM 18 CG2 ILE A 2 5.679 -2.960 -3.717 1.00 3.31 C ATOM 19 CD1 ILE A 2 7.731 -1.481 -0.668 1.00 61.23 C ATOM 0 H ILE A 2 4.703 -0.896 -0.818 1.00 34.42 H new ATOM 0 HA ILE A 2 4.324 -3.735 -1.617 1.00 32.20 H new ATOM 0 HB ILE A 2 6.795 -3.770 -2.002 1.00 71.43 H new ATOM 0 HG12 ILE A 2 7.915 -1.709 -2.811 1.00 41.32 H new ATOM 0 HG13 ILE A 2 6.531 -0.755 -2.315 1.00 41.32 H new ATOM 0 HG21 ILE A 2 6.530 -2.937 -4.398 1.00 3.31 H new ATOM 0 HG22 ILE A 2 5.117 -3.881 -3.869 1.00 3.31 H new ATOM 0 HG23 ILE A 2 5.034 -2.104 -3.914 1.00 3.31 H new ATOM 0 HD11 ILE A 2 8.354 -0.587 -0.649 1.00 61.23 H new ATOM 0 HD12 ILE A 2 6.935 -1.385 0.071 1.00 61.23 H new ATOM 0 HD13 ILE A 2 8.341 -2.353 -0.433 1.00 61.23 H new ATOM 31 N GLY A 3 4.591 -2.782 1.161 1.00 44.32 N ATOM 32 CA GLY A 3 4.926 -3.049 2.555 1.00 65.13 C ATOM 33 C GLY A 3 3.931 -4.034 3.111 1.00 44.14 C ATOM 34 O GLY A 3 2.898 -4.228 2.488 1.00 62.45 O ATOM 0 H GLY A 3 3.758 -2.210 1.024 1.00 44.32 H new ATOM 0 HA2 GLY A 3 5.937 -3.450 2.631 1.00 65.13 H new ATOM 0 HA3 GLY A 3 4.906 -2.125 3.132 1.00 65.13 H new ATOM 38 N ASP A 4 4.242 -4.636 4.286 1.00 70.05 N ATOM 39 CA ASP A 4 3.334 -5.568 4.944 1.00 23.31 C ATOM 40 C ASP A 4 3.007 -5.100 6.359 1.00 61.33 C ATOM 41 O ASP A 4 2.493 -5.867 7.174 1.00 44.25 O ATOM 42 CB ASP A 4 3.949 -6.968 4.986 1.00 21.11 C ATOM 43 CG ASP A 4 3.584 -7.798 3.771 1.00 53.42 C ATOM 44 OD1 ASP A 4 4.096 -7.498 2.672 1.00 62.22 O ATOM 45 OD2 ASP A 4 2.786 -8.747 3.919 1.00 51.42 O ATOM 0 H ASP A 4 5.118 -4.483 4.786 1.00 70.05 H new ATOM 0 HA ASP A 4 2.409 -5.603 4.369 1.00 23.31 H new ATOM 0 HB2 ASP A 4 5.034 -6.883 5.052 1.00 21.11 H new ATOM 0 HB3 ASP A 4 3.614 -7.482 5.887 1.00 21.11 H new ATOM 50 N SER A 5 3.309 -3.838 6.644 1.00 41.44 N ATOM 51 CA SER A 5 3.052 -3.269 7.961 1.00 14.34 C ATOM 52 C SER A 5 1.566 -3.335 8.301 1.00 32.50 C ATOM 53 O SER A 5 0.778 -3.941 7.575 1.00 2.13 O ATOM 54 CB SER A 5 3.534 -1.818 8.017 1.00 24.00 C ATOM 55 OG SER A 5 4.741 -1.654 7.292 1.00 52.11 O ATOM 0 H SER A 5 3.732 -3.190 5.980 1.00 41.44 H new ATOM 0 HA SER A 5 3.603 -3.856 8.696 1.00 14.34 H new ATOM 0 HB2 SER A 5 2.767 -1.161 7.607 1.00 24.00 H new ATOM 0 HB3 SER A 5 3.686 -1.522 9.055 1.00 24.00 H new ATOM 0 HG SER A 5 4.595 -1.031 6.550 1.00 52.11 H new ATOM 61 N GLY A 6 1.190 -2.708 9.411 1.00 10.24 N ATOM 62 CA GLY A 6 -0.200 -2.707 9.829 1.00 22.52 C ATOM 63 C GLY A 6 -0.926 -1.439 9.427 1.00 2.03 C ATOM 64 O GLY A 6 -2.074 -1.222 9.816 1.00 32.05 O ATOM 0 H GLY A 6 1.823 -2.200 10.029 1.00 10.24 H new ATOM 0 HA2 GLY A 6 -0.708 -3.567 9.392 1.00 22.52 H new ATOM 0 HA3 GLY A 6 -0.251 -2.823 10.912 1.00 22.52 H new ATOM 68 N LEU A 7 -0.287 -0.546 8.628 1.00 64.51 N ATOM 69 CA LEU A 7 -0.891 0.726 8.225 1.00 44.10 C ATOM 70 C LEU A 7 -1.287 0.583 6.771 1.00 41.33 C ATOM 71 O LEU A 7 -0.432 0.777 5.922 1.00 23.01 O ATOM 72 CB LEU A 7 0.175 1.852 8.392 1.00 14.15 C ATOM 73 CG LEU A 7 0.598 2.070 9.877 1.00 42.22 C ATOM 74 CD1 LEU A 7 2.001 2.735 9.953 1.00 64.21 C ATOM 75 CD2 LEU A 7 -0.434 2.944 10.644 1.00 22.14 C ATOM 0 H LEU A 7 0.650 -0.696 8.255 1.00 64.51 H new ATOM 0 HA LEU A 7 -1.763 0.978 8.829 1.00 44.10 H new ATOM 0 HB2 LEU A 7 1.056 1.602 7.801 1.00 14.15 H new ATOM 0 HB3 LEU A 7 -0.223 2.785 7.992 1.00 14.15 H new ATOM 0 HG LEU A 7 0.635 1.089 10.350 1.00 42.22 H new ATOM 0 HD11 LEU A 7 2.279 2.879 10.997 1.00 64.21 H new ATOM 0 HD12 LEU A 7 2.735 2.092 9.467 1.00 64.21 H new ATOM 0 HD13 LEU A 7 1.974 3.701 9.448 1.00 64.21 H new ATOM 0 HD21 LEU A 7 -0.106 3.074 11.675 1.00 22.14 H new ATOM 0 HD22 LEU A 7 -0.514 3.919 10.163 1.00 22.14 H new ATOM 0 HD23 LEU A 7 -1.407 2.453 10.632 1.00 22.14 H new ATOM 87 N ARG A 8 -2.557 0.231 6.449 1.00 73.01 N ATOM 88 CA ARG A 8 -2.916 0.048 5.042 1.00 14.11 C ATOM 89 C ARG A 8 -2.547 1.287 4.261 1.00 53.54 C ATOM 90 O ARG A 8 -2.601 2.367 4.829 1.00 24.41 O ATOM 91 CB ARG A 8 -4.411 -0.296 4.789 1.00 25.33 C ATOM 92 CG ARG A 8 -4.741 -1.764 5.174 1.00 15.11 C ATOM 93 CD ARG A 8 -6.250 -2.093 5.005 1.00 4.33 C ATOM 94 NE ARG A 8 -7.036 -1.491 6.085 1.00 40.11 N ATOM 95 CZ ARG A 8 -7.133 -1.995 7.301 1.00 70.34 C ATOM 96 NH1 ARG A 8 -6.511 -3.086 7.688 1.00 5.10 N ATOM 97 NH2 ARG A 8 -7.892 -1.375 8.177 1.00 2.50 N ATOM 0 H ARG A 8 -3.311 0.077 7.118 1.00 73.01 H new ATOM 0 HA ARG A 8 -2.350 -0.820 4.704 1.00 14.11 H new ATOM 0 HB2 ARG A 8 -5.042 0.381 5.365 1.00 25.33 H new ATOM 0 HB3 ARG A 8 -4.648 -0.135 3.737 1.00 25.33 H new ATOM 0 HG2 ARG A 8 -4.152 -2.441 4.555 1.00 15.11 H new ATOM 0 HG3 ARG A 8 -4.446 -1.941 6.208 1.00 15.11 H new ATOM 0 HD2 ARG A 8 -6.602 -1.723 4.042 1.00 4.33 H new ATOM 0 HD3 ARG A 8 -6.394 -3.173 5.003 1.00 4.33 H new ATOM 0 HE ARG A 8 -7.540 -0.627 5.884 1.00 40.11 H new ATOM 0 HH11 ARG A 8 -5.914 -3.592 7.034 1.00 5.10 H new ATOM 0 HH12 ARG A 8 -6.625 -3.427 8.642 1.00 5.10 H new ATOM 0 HH21 ARG A 8 -8.389 -0.525 7.910 1.00 2.50 H new ATOM 0 HH22 ARG A 8 -7.984 -1.744 9.124 1.00 2.50 H new ATOM 111 N GLU A 9 -2.162 1.160 2.968 1.00 25.42 N ATOM 112 CA GLU A 9 -1.782 2.349 2.214 1.00 4.15 C ATOM 113 C GLU A 9 -3.036 3.154 1.969 1.00 73.14 C ATOM 114 O GLU A 9 -3.026 4.356 2.179 1.00 4.10 O ATOM 115 CB GLU A 9 -1.124 2.088 0.829 1.00 13.30 C ATOM 116 CG GLU A 9 0.184 1.254 0.900 1.00 23.31 C ATOM 117 CD GLU A 9 0.793 1.020 -0.465 1.00 4.21 C ATOM 118 OE1 GLU A 9 0.430 1.716 -1.401 1.00 0.01 O ATOM 0 H GLU A 9 -2.111 0.280 2.455 1.00 25.42 H new ATOM 0 HA GLU A 9 -1.029 2.856 2.818 1.00 4.15 H new ATOM 0 HB2 GLU A 9 -1.839 1.570 0.190 1.00 13.30 H new ATOM 0 HB3 GLU A 9 -0.908 3.045 0.355 1.00 13.30 H new ATOM 0 HG2 GLU A 9 0.906 1.769 1.534 1.00 23.31 H new ATOM 0 HG3 GLU A 9 -0.026 0.294 1.371 1.00 23.31 H new ATOM 125 N SER A 10 -4.114 2.473 1.512 1.00 32.23 N ATOM 126 CA SER A 10 -5.348 3.152 1.133 1.00 74.32 C ATOM 127 C SER A 10 -6.520 2.529 1.854 1.00 2.12 C ATOM 128 O SER A 10 -6.359 1.479 2.455 1.00 30.20 O ATOM 129 CB SER A 10 -5.509 2.947 -0.395 1.00 65.41 C ATOM 130 OG SER A 10 -5.366 1.556 -0.718 1.00 0.25 O ATOM 0 H SER A 10 -4.141 1.459 1.402 1.00 32.23 H new ATOM 0 HA SER A 10 -5.313 4.210 1.393 1.00 74.32 H new ATOM 0 HB2 SER A 10 -6.486 3.306 -0.718 1.00 65.41 H new ATOM 0 HB3 SER A 10 -4.761 3.532 -0.930 1.00 65.41 H new ATOM 0 HG SER A 10 -5.470 1.432 -1.685 1.00 0.25 H new ATOM 136 N MET A 11 -7.710 3.167 1.794 1.00 60.23 N ATOM 137 CA MET A 11 -8.883 2.603 2.461 1.00 63.15 C ATOM 138 C MET A 11 -9.379 1.357 1.759 1.00 34.41 C ATOM 139 O MET A 11 -9.857 0.462 2.439 1.00 31.33 O ATOM 140 CB MET A 11 -10.025 3.652 2.598 1.00 22.02 C ATOM 141 CG MET A 11 -10.734 4.002 1.262 1.00 60.32 C ATOM 142 SD MET A 11 -11.871 5.395 1.574 1.00 4.05 S ATOM 143 CE MET A 11 -12.661 5.565 -0.056 1.00 34.30 C ATOM 0 H MET A 11 -7.873 4.046 1.304 1.00 60.23 H new ATOM 0 HA MET A 11 -8.570 2.318 3.465 1.00 63.15 H new ATOM 0 HB2 MET A 11 -10.767 3.274 3.302 1.00 22.02 H new ATOM 0 HB3 MET A 11 -9.614 4.565 3.028 1.00 22.02 H new ATOM 0 HG2 MET A 11 -10.001 4.271 0.501 1.00 60.32 H new ATOM 0 HG3 MET A 11 -11.283 3.139 0.885 1.00 60.32 H new ATOM 0 HE1 MET A 11 -13.385 6.379 -0.026 1.00 34.30 H new ATOM 0 HE2 MET A 11 -11.902 5.782 -0.807 1.00 34.30 H new ATOM 0 HE3 MET A 11 -13.170 4.636 -0.312 1.00 34.30 H new ATOM 153 N SER A 12 -9.291 1.276 0.409 1.00 4.55 N ATOM 154 CA SER A 12 -9.860 0.132 -0.304 1.00 44.32 C ATOM 155 C SER A 12 -8.876 -1.019 -0.377 1.00 73.34 C ATOM 156 O SER A 12 -9.127 -2.050 0.228 1.00 14.31 O ATOM 157 CB SER A 12 -10.290 0.567 -1.729 1.00 63.51 C ATOM 158 OG SER A 12 -9.146 1.109 -2.412 1.00 13.22 O ATOM 0 H SER A 12 -8.842 1.974 -0.185 1.00 4.55 H new ATOM 0 HA SER A 12 -10.734 -0.216 0.247 1.00 44.32 H new ATOM 0 HB2 SER A 12 -10.690 -0.285 -2.279 1.00 63.51 H new ATOM 0 HB3 SER A 12 -11.084 1.312 -1.673 1.00 63.51 H new ATOM 0 HG SER A 12 -9.405 1.386 -3.315 1.00 13.22 H new ATOM 164 N SER A 13 -7.762 -0.866 -1.132 1.00 21.41 N ATOM 165 CA SER A 13 -6.826 -1.978 -1.331 1.00 33.25 C ATOM 166 C SER A 13 -6.295 -2.550 -0.029 1.00 32.23 C ATOM 167 O SER A 13 -6.535 -1.971 1.019 1.00 64.22 O ATOM 168 CB SER A 13 -5.632 -1.561 -2.235 1.00 32.31 C ATOM 169 OG SER A 13 -4.839 -2.686 -2.654 1.00 11.21 O ATOM 0 H SER A 13 -7.500 0.001 -1.601 1.00 21.41 H new ATOM 0 HA SER A 13 -7.403 -2.759 -1.826 1.00 33.25 H new ATOM 0 HB2 SER A 13 -6.011 -1.040 -3.114 1.00 32.31 H new ATOM 0 HB3 SER A 13 -5.000 -0.856 -1.695 1.00 32.31 H new ATOM 0 HG SER A 13 -4.103 -2.374 -3.221 1.00 11.21 H new ATOM 175 N GLN A 14 -5.568 -3.695 -0.105 1.00 55.03 N ATOM 176 CA GLN A 14 -5.091 -4.407 1.086 1.00 54.44 C ATOM 177 C GLN A 14 -3.577 -4.445 1.123 1.00 70.45 C ATOM 178 O GLN A 14 -3.016 -5.481 1.442 1.00 3.42 O ATOM 179 CB GLN A 14 -5.719 -5.835 1.086 1.00 22.20 C ATOM 180 CG GLN A 14 -5.103 -6.792 0.016 1.00 3.42 C ATOM 181 CD GLN A 14 -6.164 -7.621 -0.671 1.00 3.12 C ATOM 182 OE1 GLN A 14 -6.813 -7.101 -1.565 1.00 34.23 O ATOM 183 NE2 GLN A 14 -6.373 -8.900 -0.289 1.00 41.32 N ATOM 0 H GLN A 14 -5.304 -4.137 -0.986 1.00 55.03 H new ATOM 0 HA GLN A 14 -5.403 -3.884 1.990 1.00 54.44 H new ATOM 0 HB2 GLN A 14 -5.591 -6.278 2.074 1.00 22.20 H new ATOM 0 HB3 GLN A 14 -6.791 -5.751 0.911 1.00 22.20 H new ATOM 0 HG2 GLN A 14 -4.561 -6.206 -0.727 1.00 3.42 H new ATOM 0 HG3 GLN A 14 -4.378 -7.452 0.492 1.00 3.42 H new ATOM 0 HE21 GLN A 14 -5.814 -9.306 0.461 1.00 41.32 H new ATOM 0 HE22 GLN A 14 -7.090 -9.460 -0.751 1.00 41.32 H new ATOM 192 N THR A 15 -2.907 -3.312 0.805 1.00 71.30 N ATOM 193 CA THR A 15 -1.440 -3.256 0.807 1.00 33.40 C ATOM 194 C THR A 15 -1.022 -2.293 1.894 1.00 33.50 C ATOM 195 O THR A 15 -1.901 -1.616 2.402 1.00 31.54 O ATOM 196 CB THR A 15 -0.888 -2.864 -0.596 1.00 1.53 C ATOM 197 OG1 THR A 15 0.544 -2.724 -0.566 1.00 73.12 O ATOM 198 CG2 THR A 15 -1.480 -1.534 -1.124 1.00 52.04 C ATOM 0 H THR A 15 -3.361 -2.436 0.547 1.00 71.30 H new ATOM 0 HA THR A 15 -1.015 -4.237 1.018 1.00 33.40 H new ATOM 0 HB THR A 15 -1.185 -3.673 -1.263 1.00 1.53 H new ATOM 0 HG1 THR A 15 0.894 -2.743 -1.481 1.00 73.12 H new ATOM 0 HG21 THR A 15 -1.059 -1.312 -2.105 1.00 52.04 H new ATOM 0 HG22 THR A 15 -2.563 -1.625 -1.206 1.00 52.04 H new ATOM 0 HG23 THR A 15 -1.235 -0.727 -0.433 1.00 52.04 H new ATOM 206 N TYR A 16 0.278 -2.221 2.274 1.00 31.32 N ATOM 207 CA TYR A 16 0.701 -1.380 3.396 1.00 32.43 C ATOM 208 C TYR A 16 1.954 -0.619 3.013 1.00 33.44 C ATOM 209 O TYR A 16 2.610 -1.038 2.073 1.00 21.13 O ATOM 210 CB TYR A 16 0.959 -2.278 4.633 1.00 62.10 C ATOM 211 CG TYR A 16 -0.244 -3.186 4.938 1.00 43.13 C ATOM 212 CD1 TYR A 16 -0.477 -4.339 4.181 1.00 23.50 C ATOM 213 CD2 TYR A 16 -1.117 -2.887 5.987 1.00 53.33 C ATOM 214 CE1 TYR A 16 -1.592 -5.147 4.434 1.00 62.05 C ATOM 215 CE2 TYR A 16 -2.196 -3.724 6.284 1.00 44.52 C ATOM 216 CZ TYR A 16 -2.464 -4.835 5.482 1.00 22.51 C ATOM 217 OH TYR A 16 -3.597 -5.612 5.747 1.00 13.22 O ATOM 0 H TYR A 16 1.035 -2.732 1.820 1.00 31.32 H new ATOM 0 HA TYR A 16 -0.079 -0.659 3.641 1.00 32.43 H new ATOM 0 HB2 TYR A 16 1.843 -2.891 4.459 1.00 62.10 H new ATOM 0 HB3 TYR A 16 1.171 -1.652 5.499 1.00 62.10 H new ATOM 0 HD1 TYR A 16 0.211 -4.609 3.393 1.00 23.50 H new ATOM 0 HD2 TYR A 16 -0.956 -1.997 6.577 1.00 53.33 H new ATOM 0 HE1 TYR A 16 -1.779 -6.014 3.818 1.00 62.05 H new ATOM 0 HE2 TYR A 16 -2.824 -3.511 7.136 1.00 44.52 H new ATOM 0 HH TYR A 16 -4.078 -5.238 6.514 1.00 13.22 H new ATOM 227 N TRP A 17 2.302 0.492 3.708 1.00 35.31 N ATOM 228 CA TRP A 17 3.542 1.208 3.390 1.00 11.43 C ATOM 229 C TRP A 17 4.684 0.477 4.067 1.00 12.44 C ATOM 230 O TRP A 17 4.408 -0.122 5.094 1.00 4.01 O ATOM 231 CB TRP A 17 3.502 2.677 3.899 1.00 64.11 C ATOM 232 CG TRP A 17 2.513 3.511 3.123 1.00 22.15 C ATOM 233 CD1 TRP A 17 1.352 4.021 3.567 1.00 23.23 C ATOM 234 CD2 TRP A 17 2.650 3.940 1.683 1.00 71.15 C ATOM 235 NE1 TRP A 17 0.764 4.680 2.601 1.00 63.13 N ATOM 236 CE2 TRP A 17 1.474 4.630 1.458 1.00 41.30 C ATOM 237 CE3 TRP A 17 3.613 3.796 0.685 1.00 44.42 C ATOM 238 CZ2 TRP A 17 1.153 5.151 0.205 1.00 52.22 C ATOM 239 CZ3 TRP A 17 3.300 4.297 -0.584 1.00 72.44 C ATOM 240 CH2 TRP A 17 2.084 4.957 -0.823 1.00 32.40 C ATOM 0 H TRP A 17 1.754 0.895 4.468 1.00 35.31 H new ATOM 0 HA TRP A 17 3.670 1.236 2.308 1.00 11.43 H new ATOM 0 HB2 TRP A 17 3.237 2.688 4.956 1.00 64.11 H new ATOM 0 HB3 TRP A 17 4.495 3.118 3.815 1.00 64.11 H new ATOM 0 HD1 TRP A 17 0.963 3.905 4.568 1.00 23.23 H new ATOM 0 HE1 TRP A 17 -0.124 5.172 2.702 1.00 63.13 H new ATOM 0 HE3 TRP A 17 4.561 3.318 0.883 1.00 44.42 H new ATOM 0 HZ2 TRP A 17 0.227 5.681 0.035 1.00 52.22 H new ATOM 0 HZ3 TRP A 17 4.005 4.174 -1.392 1.00 72.44 H new ATOM 0 HH2 TRP A 17 1.863 5.321 -1.816 1.00 32.40 H new ATOM 251 N PRO A 18 5.954 0.472 3.579 1.00 14.20 N ATOM 252 CA PRO A 18 7.006 -0.243 4.290 1.00 71.44 C ATOM 253 C PRO A 18 7.385 0.554 5.512 1.00 23.03 C ATOM 254 O PRO A 18 8.419 1.200 5.571 1.00 34.30 O ATOM 255 CB PRO A 18 8.097 -0.280 3.189 1.00 72.24 C ATOM 256 CG PRO A 18 7.873 1.039 2.417 1.00 72.45 C ATOM 257 CD PRO A 18 6.331 1.157 2.349 1.00 75.55 C ATOM 0 HA PRO A 18 6.774 -1.235 4.676 1.00 71.44 H new ATOM 0 HB2 PRO A 18 9.098 -0.330 3.617 1.00 72.24 H new ATOM 0 HB3 PRO A 18 7.984 -1.149 2.541 1.00 72.24 H new ATOM 0 HG2 PRO A 18 8.319 1.888 2.935 1.00 72.45 H new ATOM 0 HG3 PRO A 18 8.318 1.003 1.422 1.00 72.45 H new ATOM 0 HD2 PRO A 18 5.996 2.194 2.333 1.00 75.55 H new ATOM 0 HD3 PRO A 18 5.918 0.675 1.463 1.00 75.55 H new