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 166:sc= 0.208 USER MOD Single : A 1 SER OG : rot -105:sc= 0.702 USER MOD Single : A 5 SER OG : rot 180:sc= 0.111 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 33:sc= 0.12 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 1.815 -0.014 -0.643 1.00 12.44 N ATOM 2 CA SER A 1 2.405 -0.278 -1.955 1.00 73.50 C ATOM 3 C SER A 1 3.110 -1.617 -1.975 1.00 72.55 C ATOM 4 O SER A 1 2.612 -2.544 -2.596 1.00 5.12 O ATOM 5 CB SER A 1 3.402 0.848 -2.335 1.00 71.31 C ATOM 6 OG SER A 1 4.389 0.963 -1.294 1.00 20.44 O ATOM 0 H3 SER A 1 1.338 0.910 -0.656 1.00 12.44 H new ATOM 0 HA SER A 1 1.597 -0.303 -2.687 1.00 73.50 H new ATOM 0 HB2 SER A 1 3.882 0.622 -3.287 1.00 71.31 H new ATOM 0 HB3 SER A 1 2.874 1.793 -2.461 1.00 71.31 H new ATOM 0 HG SER A 1 4.205 1.761 -0.755 1.00 20.44 H new ATOM 12 N ILE A 2 4.274 -1.721 -1.294 1.00 50.35 N ATOM 13 CA ILE A 2 5.032 -2.972 -1.260 1.00 42.54 C ATOM 14 C ILE A 2 5.453 -3.278 0.160 1.00 72.31 C ATOM 15 O ILE A 2 6.499 -3.876 0.357 1.00 4.12 O ATOM 16 CB ILE A 2 6.211 -2.931 -2.284 1.00 2.40 C ATOM 17 CG1 ILE A 2 7.086 -1.641 -2.187 1.00 34.30 C ATOM 18 CG2 ILE A 2 5.656 -3.058 -3.732 1.00 53.13 C ATOM 19 CD1 ILE A 2 7.763 -1.416 -0.810 1.00 15.20 C ATOM 0 H ILE A 2 4.698 -0.956 -0.768 1.00 50.35 H new ATOM 0 HA ILE A 2 4.402 -3.803 -1.578 1.00 42.54 H new ATOM 0 HB ILE A 2 6.857 -3.773 -2.034 1.00 2.40 H new ATOM 0 HG12 ILE A 2 7.860 -1.685 -2.953 1.00 34.30 H new ATOM 0 HG13 ILE A 2 6.461 -0.777 -2.414 1.00 34.30 H new ATOM 0 HG21 ILE A 2 6.482 -3.029 -4.442 1.00 53.13 H new ATOM 0 HG22 ILE A 2 5.122 -4.002 -3.835 1.00 53.13 H new ATOM 0 HG23 ILE A 2 4.974 -2.232 -3.934 1.00 53.13 H new ATOM 0 HD11 ILE A 2 8.349 -0.497 -0.838 1.00 15.20 H new ATOM 0 HD12 ILE A 2 6.998 -1.335 -0.037 1.00 15.20 H new ATOM 0 HD13 ILE A 2 8.419 -2.257 -0.585 1.00 15.20 H new ATOM 31 N GLY A 3 4.633 -2.874 1.159 1.00 42.02 N ATOM 32 CA GLY A 3 4.980 -3.102 2.555 1.00 21.23 C ATOM 33 C GLY A 3 4.002 -4.085 3.142 1.00 3.41 C ATOM 34 O GLY A 3 2.971 -4.314 2.527 1.00 52.20 O ATOM 0 H GLY A 3 3.743 -2.397 1.014 1.00 42.02 H new ATOM 0 HA2 GLY A 3 5.996 -3.488 2.633 1.00 21.23 H new ATOM 0 HA3 GLY A 3 4.951 -2.164 3.109 1.00 21.23 H new ATOM 38 N ASP A 4 4.323 -4.646 4.334 1.00 63.41 N ATOM 39 CA ASP A 4 3.439 -5.584 5.016 1.00 24.42 C ATOM 40 C ASP A 4 3.112 -5.096 6.424 1.00 73.41 C ATOM 41 O ASP A 4 2.614 -5.856 7.255 1.00 73.13 O ATOM 42 CB ASP A 4 4.083 -6.970 5.080 1.00 23.34 C ATOM 43 CG ASP A 4 3.588 -7.890 3.982 1.00 64.04 C ATOM 44 OD1 ASP A 4 2.517 -8.506 4.161 1.00 2.25 O ATOM 45 OD2 ASP A 4 4.273 -7.995 2.942 1.00 52.20 O ATOM 0 H ASP A 4 5.192 -4.455 4.832 1.00 63.41 H new ATOM 0 HA ASP A 4 2.511 -5.649 4.448 1.00 24.42 H new ATOM 0 HB2 ASP A 4 5.166 -6.868 5.004 1.00 23.34 H new ATOM 0 HB3 ASP A 4 3.873 -7.421 6.050 1.00 23.34 H new ATOM 50 N SER A 5 3.396 -3.824 6.685 1.00 74.41 N ATOM 51 CA SER A 5 3.136 -3.236 7.994 1.00 74.23 C ATOM 52 C SER A 5 1.652 -3.316 8.340 1.00 11.20 C ATOM 53 O SER A 5 0.871 -3.953 7.634 1.00 44.10 O ATOM 54 CB SER A 5 3.600 -1.779 8.023 1.00 42.24 C ATOM 55 OG SER A 5 3.837 -1.345 9.351 1.00 70.32 O ATOM 0 H SER A 5 3.806 -3.181 6.008 1.00 74.41 H new ATOM 0 HA SER A 5 3.696 -3.803 8.738 1.00 74.23 H new ATOM 0 HB2 SER A 5 4.511 -1.673 7.434 1.00 42.24 H new ATOM 0 HB3 SER A 5 2.845 -1.144 7.559 1.00 42.24 H new ATOM 0 HG SER A 5 4.134 -0.411 9.342 1.00 70.32 H new ATOM 61 N GLY A 6 1.270 -2.663 9.434 1.00 71.32 N ATOM 62 CA GLY A 6 -0.118 -2.672 9.856 1.00 35.31 C ATOM 63 C GLY A 6 -0.856 -1.411 9.451 1.00 21.41 C ATOM 64 O GLY A 6 -1.999 -1.194 9.856 1.00 23.12 O ATOM 0 H GLY A 6 1.897 -2.128 10.035 1.00 71.32 H new ATOM 0 HA2 GLY A 6 -0.620 -3.538 9.424 1.00 35.31 H new ATOM 0 HA3 GLY A 6 -0.164 -2.784 10.939 1.00 35.31 H new ATOM 68 N LEU A 7 -0.241 -0.500 8.651 1.00 2.30 N ATOM 69 CA LEU A 7 -0.905 0.735 8.208 1.00 41.21 C ATOM 70 C LEU A 7 -1.288 0.496 6.768 1.00 32.42 C ATOM 71 O LEU A 7 -0.380 0.419 5.955 1.00 5.40 O ATOM 72 CB LEU A 7 0.054 1.966 8.290 1.00 50.54 C ATOM 73 CG LEU A 7 0.011 2.689 9.671 1.00 73.21 C ATOM 74 CD1 LEU A 7 1.320 3.492 9.912 1.00 35.45 C ATOM 75 CD2 LEU A 7 -1.205 3.659 9.760 1.00 2.14 C ATOM 0 H LEU A 7 0.713 -0.606 8.305 1.00 2.30 H new ATOM 0 HA LEU A 7 -1.763 0.957 8.843 1.00 41.21 H new ATOM 0 HB2 LEU A 7 1.074 1.637 8.091 1.00 50.54 H new ATOM 0 HB3 LEU A 7 -0.210 2.677 7.507 1.00 50.54 H new ATOM 0 HG LEU A 7 -0.090 1.920 10.437 1.00 73.21 H new ATOM 0 HD11 LEU A 7 1.269 3.989 10.881 1.00 35.45 H new ATOM 0 HD12 LEU A 7 2.172 2.812 9.897 1.00 35.45 H new ATOM 0 HD13 LEU A 7 1.438 4.239 9.127 1.00 35.45 H new ATOM 0 HD21 LEU A 7 -1.209 4.149 10.734 1.00 2.14 H new ATOM 0 HD22 LEU A 7 -1.128 4.412 8.975 1.00 2.14 H new ATOM 0 HD23 LEU A 7 -2.130 3.096 9.633 1.00 2.14 H new ATOM 87 N ARG A 8 -2.591 0.363 6.416 1.00 74.14 N ATOM 88 CA ARG A 8 -2.920 0.058 5.025 1.00 2.23 C ATOM 89 C ARG A 8 -2.502 1.251 4.197 1.00 5.21 C ATOM 90 O ARG A 8 -2.509 2.348 4.735 1.00 20.43 O ATOM 91 CB ARG A 8 -4.414 -0.262 4.734 1.00 45.33 C ATOM 92 CG ARG A 8 -4.895 -1.657 5.232 1.00 21.45 C ATOM 93 CD ARG A 8 -5.051 -1.762 6.774 1.00 64.23 C ATOM 94 NE ARG A 8 -5.660 -3.049 7.139 1.00 72.54 N ATOM 95 CZ ARG A 8 -6.951 -3.309 7.083 1.00 51.05 C ATOM 96 NH1 ARG A 8 -7.852 -2.443 6.676 1.00 12.03 N ATOM 97 NH2 ARG A 8 -7.369 -4.501 7.451 1.00 62.23 N ATOM 0 H ARG A 8 -3.386 0.458 7.048 1.00 74.14 H new ATOM 0 HA ARG A 8 -2.388 -0.860 4.774 1.00 2.23 H new ATOM 0 HB2 ARG A 8 -5.032 0.506 5.198 1.00 45.33 H new ATOM 0 HB3 ARG A 8 -4.581 -0.199 3.659 1.00 45.33 H new ATOM 0 HG2 ARG A 8 -5.852 -1.887 4.764 1.00 21.45 H new ATOM 0 HG3 ARG A 8 -4.186 -2.414 4.897 1.00 21.45 H new ATOM 0 HD2 ARG A 8 -4.076 -1.665 7.252 1.00 64.23 H new ATOM 0 HD3 ARG A 8 -5.669 -0.943 7.140 1.00 64.23 H new ATOM 0 HE ARG A 8 -5.040 -3.793 7.458 1.00 72.54 H new ATOM 0 HH11 ARG A 8 -7.565 -1.510 6.381 1.00 12.03 H new ATOM 0 HH12 ARG A 8 -8.838 -2.704 6.655 1.00 12.03 H new ATOM 0 HH21 ARG A 8 -6.699 -5.200 7.771 1.00 62.23 H new ATOM 0 HH22 ARG A 8 -8.363 -4.726 7.416 1.00 62.23 H new ATOM 111 N GLU A 9 -2.134 1.079 2.904 1.00 14.22 N ATOM 112 CA GLU A 9 -1.749 2.249 2.120 1.00 52.34 C ATOM 113 C GLU A 9 -3.001 3.050 1.854 1.00 74.44 C ATOM 114 O GLU A 9 -3.006 4.242 2.120 1.00 63.15 O ATOM 115 CB GLU A 9 -1.081 1.967 0.747 1.00 54.12 C ATOM 116 CG GLU A 9 0.237 1.157 0.850 1.00 40.43 C ATOM 117 CD GLU A 9 0.847 0.925 -0.515 1.00 61.14 C ATOM 118 OE1 GLU A 9 0.450 1.585 -1.463 1.00 50.03 O ATOM 0 H GLU A 9 -2.099 0.186 2.413 1.00 14.22 H new ATOM 0 HA GLU A 9 -0.995 2.764 2.716 1.00 52.34 H new ATOM 0 HB2 GLU A 9 -1.783 1.422 0.116 1.00 54.12 H new ATOM 0 HB3 GLU A 9 -0.876 2.916 0.251 1.00 54.12 H new ATOM 0 HG2 GLU A 9 0.946 1.691 1.482 1.00 40.43 H new ATOM 0 HG3 GLU A 9 0.041 0.199 1.331 1.00 40.43 H new ATOM 125 N SER A 10 -4.055 2.389 1.316 1.00 62.32 N ATOM 126 CA SER A 10 -5.280 3.087 0.940 1.00 24.02 C ATOM 127 C SER A 10 -6.465 2.425 1.603 1.00 75.13 C ATOM 128 O SER A 10 -6.344 1.300 2.061 1.00 22.33 O ATOM 129 CB SER A 10 -5.416 3.033 -0.601 1.00 32.12 C ATOM 130 OG SER A 10 -5.432 1.660 -1.021 1.00 64.11 O ATOM 0 H SER A 10 -4.069 1.384 1.139 1.00 62.32 H new ATOM 0 HA SER A 10 -5.244 4.126 1.267 1.00 24.02 H new ATOM 0 HB2 SER A 10 -6.332 3.534 -0.916 1.00 32.12 H new ATOM 0 HB3 SER A 10 -4.586 3.561 -1.071 1.00 32.12 H new ATOM 0 HG SER A 10 -5.520 1.617 -1.996 1.00 64.11 H new ATOM 136 N MET A 11 -7.618 3.129 1.667 1.00 1.35 N ATOM 137 CA MET A 11 -8.781 2.575 2.359 1.00 61.04 C ATOM 138 C MET A 11 -9.345 1.371 1.638 1.00 50.30 C ATOM 139 O MET A 11 -9.856 0.483 2.303 1.00 3.51 O ATOM 140 CB MET A 11 -9.873 3.661 2.589 1.00 4.00 C ATOM 141 CG MET A 11 -10.612 4.103 1.298 1.00 64.43 C ATOM 142 SD MET A 11 -11.597 5.587 1.700 1.00 11.25 S ATOM 143 CE MET A 11 -12.478 5.864 0.133 1.00 21.14 C ATOM 0 H MET A 11 -7.757 4.053 1.258 1.00 1.35 H new ATOM 0 HA MET A 11 -8.441 2.233 3.337 1.00 61.04 H new ATOM 0 HB2 MET A 11 -10.605 3.279 3.301 1.00 4.00 H new ATOM 0 HB3 MET A 11 -9.410 4.535 3.046 1.00 4.00 H new ATOM 0 HG2 MET A 11 -9.897 4.322 0.505 1.00 64.43 H new ATOM 0 HG3 MET A 11 -11.257 3.303 0.934 1.00 64.43 H new ATOM 0 HE1 MET A 11 -13.120 6.740 0.227 1.00 21.14 H new ATOM 0 HE2 MET A 11 -11.756 6.028 -0.667 1.00 21.14 H new ATOM 0 HE3 MET A 11 -13.087 4.991 -0.101 1.00 21.14 H new ATOM 153 N SER A 12 -9.275 1.319 0.287 1.00 33.12 N ATOM 154 CA SER A 12 -9.880 0.204 -0.442 1.00 45.14 C ATOM 155 C SER A 12 -8.976 -1.010 -0.503 1.00 44.02 C ATOM 156 O SER A 12 -9.451 -2.108 -0.255 1.00 42.02 O ATOM 157 CB SER A 12 -10.224 0.648 -1.890 1.00 32.54 C ATOM 158 OG SER A 12 -10.989 1.865 -1.882 1.00 24.02 O ATOM 0 H SER A 12 -8.817 2.019 -0.297 1.00 33.12 H new ATOM 0 HA SER A 12 -10.782 -0.078 0.101 1.00 45.14 H new ATOM 0 HB2 SER A 12 -9.305 0.794 -2.458 1.00 32.54 H new ATOM 0 HB3 SER A 12 -10.788 -0.138 -2.392 1.00 32.54 H new ATOM 0 HG SER A 12 -11.194 2.129 -2.803 1.00 24.02 H new ATOM 164 N SER A 13 -7.680 -0.843 -0.857 1.00 14.34 N ATOM 165 CA SER A 13 -6.823 -2.007 -1.108 1.00 12.54 C ATOM 166 C SER A 13 -6.412 -2.684 0.182 1.00 71.11 C ATOM 167 O SER A 13 -6.899 -2.295 1.231 1.00 32.20 O ATOM 168 CB SER A 13 -5.573 -1.581 -1.928 1.00 44.15 C ATOM 169 OG SER A 13 -4.830 -2.713 -2.415 1.00 30.52 O ATOM 0 H SER A 13 -7.223 0.062 -0.971 1.00 14.34 H new ATOM 0 HA SER A 13 -7.397 -2.731 -1.687 1.00 12.54 H new ATOM 0 HB2 SER A 13 -5.886 -0.965 -2.771 1.00 44.15 H new ATOM 0 HB3 SER A 13 -4.925 -0.964 -1.305 1.00 44.15 H new ATOM 0 HG SER A 13 -5.446 -3.449 -2.610 1.00 30.52 H new ATOM 175 N GLN A 14 -5.513 -3.698 0.105 1.00 14.31 N ATOM 176 CA GLN A 14 -5.068 -4.429 1.293 1.00 32.33 C ATOM 177 C GLN A 14 -3.559 -4.555 1.268 1.00 42.12 C ATOM 178 O GLN A 14 -3.037 -5.628 1.528 1.00 72.13 O ATOM 179 CB GLN A 14 -5.803 -5.800 1.345 1.00 43.11 C ATOM 180 CG GLN A 14 -5.347 -6.795 0.232 1.00 53.44 C ATOM 181 CD GLN A 14 -6.523 -7.431 -0.469 1.00 70.42 C ATOM 182 OE1 GLN A 14 -6.768 -8.614 -0.281 1.00 25.32 O ATOM 183 NE2 GLN A 14 -7.270 -6.660 -1.289 1.00 32.13 N ATOM 0 H GLN A 14 -5.091 -4.018 -0.767 1.00 14.31 H new ATOM 0 HA GLN A 14 -5.322 -3.894 2.208 1.00 32.33 H new ATOM 0 HB2 GLN A 14 -5.635 -6.257 2.320 1.00 43.11 H new ATOM 0 HB3 GLN A 14 -6.876 -5.632 1.253 1.00 43.11 H new ATOM 0 HG2 GLN A 14 -4.731 -6.268 -0.497 1.00 53.44 H new ATOM 0 HG3 GLN A 14 -4.723 -7.572 0.673 1.00 53.44 H new ATOM 0 HE21 GLN A 14 -7.033 -5.676 -1.420 1.00 32.13 H new ATOM 0 HE22 GLN A 14 -8.071 -7.061 -1.777 1.00 32.13 H new ATOM 192 N THR A 15 -2.862 -3.437 0.953 1.00 44.14 N ATOM 193 CA THR A 15 -1.398 -3.414 0.920 1.00 33.42 C ATOM 194 C THR A 15 -0.965 -2.426 1.978 1.00 74.04 C ATOM 195 O THR A 15 -1.840 -1.767 2.516 1.00 64.11 O ATOM 196 CB THR A 15 -0.869 -3.048 -0.499 1.00 42.45 C ATOM 197 OG1 THR A 15 0.566 -2.929 -0.502 1.00 54.34 O ATOM 198 CG2 THR A 15 -1.453 -1.715 -1.031 1.00 60.33 C ATOM 0 H THR A 15 -3.299 -2.545 0.720 1.00 44.14 H new ATOM 0 HA THR A 15 -0.977 -4.397 1.132 1.00 33.42 H new ATOM 0 HB THR A 15 -1.191 -3.862 -1.149 1.00 42.45 H new ATOM 0 HG1 THR A 15 0.892 -2.922 -1.426 1.00 54.34 H new ATOM 0 HG21 THR A 15 -1.049 -1.511 -2.023 1.00 60.33 H new ATOM 0 HG22 THR A 15 -2.539 -1.791 -1.090 1.00 60.33 H new ATOM 0 HG23 THR A 15 -1.182 -0.904 -0.355 1.00 60.33 H new ATOM 206 N TYR A 16 0.345 -2.310 2.304 1.00 24.41 N ATOM 207 CA TYR A 16 0.774 -1.447 3.406 1.00 42.43 C ATOM 208 C TYR A 16 2.016 -0.686 2.999 1.00 44.32 C ATOM 209 O TYR A 16 2.653 -1.100 2.043 1.00 12.04 O ATOM 210 CB TYR A 16 1.059 -2.327 4.649 1.00 21.32 C ATOM 211 CG TYR A 16 -0.117 -3.265 4.972 1.00 3.22 C ATOM 212 CD1 TYR A 16 -0.326 -4.434 4.232 1.00 10.32 C ATOM 213 CD2 TYR A 16 -0.989 -2.976 6.028 1.00 50.31 C ATOM 214 CE1 TYR A 16 -1.401 -5.282 4.520 1.00 61.22 C ATOM 215 CE2 TYR A 16 -2.004 -3.868 6.376 1.00 73.32 C ATOM 216 CZ TYR A 16 -2.246 -5.005 5.603 1.00 72.34 C ATOM 217 OH TYR A 16 -3.318 -5.842 5.929 1.00 64.33 O ATOM 0 H TYR A 16 1.102 -2.797 1.824 1.00 24.41 H new ATOM 0 HA TYR A 16 -0.009 -0.728 3.647 1.00 42.43 H new ATOM 0 HB2 TYR A 16 1.958 -2.919 4.476 1.00 21.32 H new ATOM 0 HB3 TYR A 16 1.259 -1.687 5.508 1.00 21.32 H new ATOM 0 HD1 TYR A 16 0.351 -4.685 3.429 1.00 10.32 H new ATOM 0 HD2 TYR A 16 -0.875 -2.054 6.579 1.00 50.31 H new ATOM 0 HE1 TYR A 16 -1.580 -6.152 3.906 1.00 61.22 H new ATOM 0 HE2 TYR A 16 -2.608 -3.677 7.251 1.00 73.32 H new ATOM 0 HH TYR A 16 -3.786 -5.484 6.712 1.00 64.33 H new ATOM 227 N TRP A 17 2.374 0.420 3.696 1.00 65.32 N ATOM 228 CA TRP A 17 3.603 1.141 3.353 1.00 33.12 C ATOM 229 C TRP A 17 4.765 0.431 4.018 1.00 31.32 C ATOM 230 O TRP A 17 4.519 -0.160 5.058 1.00 63.11 O ATOM 231 CB TRP A 17 3.551 2.616 3.841 1.00 54.30 C ATOM 232 CG TRP A 17 2.540 3.431 3.074 1.00 33.22 C ATOM 233 CD1 TRP A 17 1.413 3.981 3.554 1.00 12.34 C ATOM 234 CD2 TRP A 17 2.615 3.797 1.612 1.00 21.31 C ATOM 235 NE1 TRP A 17 0.797 4.626 2.595 1.00 44.43 N ATOM 236 CE2 TRP A 17 1.460 4.533 1.427 1.00 65.22 C ATOM 237 CE3 TRP A 17 3.508 3.564 0.567 1.00 14.11 C ATOM 238 CZ2 TRP A 17 1.109 5.056 0.183 1.00 2.31 C ATOM 239 CZ3 TRP A 17 3.185 4.106 -0.683 1.00 2.24 C ATOM 240 CH2 TRP A 17 1.995 4.825 -0.878 1.00 11.54 C ATOM 0 H TRP A 17 1.843 0.815 4.472 1.00 65.32 H new ATOM 0 HA TRP A 17 3.719 1.154 2.269 1.00 33.12 H new ATOM 0 HB2 TRP A 17 3.304 2.638 4.902 1.00 54.30 H new ATOM 0 HB3 TRP A 17 4.537 3.068 3.734 1.00 54.30 H new ATOM 0 HD1 TRP A 17 1.068 3.903 4.574 1.00 12.34 H new ATOM 0 HE1 TRP A 17 -0.078 5.136 2.718 1.00 44.43 H new ATOM 0 HE3 TRP A 17 4.411 2.990 0.715 1.00 14.11 H new ATOM 0 HZ2 TRP A 17 0.195 5.614 0.043 1.00 2.31 H new ATOM 0 HZ3 TRP A 17 3.863 3.968 -1.512 1.00 2.24 H new ATOM 0 HH2 TRP A 17 1.759 5.206 -1.861 1.00 11.54 H new ATOM 251 N PRO A 18 6.022 0.435 3.500 1.00 20.21 N ATOM 252 CA PRO A 18 7.095 -0.273 4.185 1.00 50.23 C ATOM 253 C PRO A 18 7.561 0.560 5.350 1.00 14.23 C ATOM 254 O PRO A 18 7.815 0.048 6.429 1.00 52.14 O ATOM 255 CB PRO A 18 8.157 -0.308 3.059 1.00 22.03 C ATOM 256 CG PRO A 18 7.907 1.014 2.301 1.00 21.44 C ATOM 257 CD PRO A 18 6.363 1.120 2.259 1.00 34.14 C ATOM 0 HA PRO A 18 6.846 -1.252 4.594 1.00 50.23 H new ATOM 0 HB2 PRO A 18 9.169 -0.357 3.461 1.00 22.03 H new ATOM 0 HB3 PRO A 18 8.029 -1.175 2.411 1.00 22.03 H new ATOM 0 HG2 PRO A 18 8.354 1.864 2.818 1.00 21.44 H new ATOM 0 HG3 PRO A 18 8.335 0.989 1.299 1.00 21.44 H new ATOM 0 HD2 PRO A 18 6.018 2.154 2.246 1.00 34.14 H new ATOM 0 HD3 PRO A 18 5.936 0.631 1.383 1.00 34.14 H new TER 265 PRO A 18