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 -174:sc= 0.102 USER MOD Single : A 1 SER OG : rot -104:sc= 0.506 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=-0.31) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.712 0.064 -0.649 1.00 63.34 N ATOM 2 CA SER A 1 2.337 -0.185 -1.950 1.00 21.50 C ATOM 3 C SER A 1 3.054 -1.520 -1.976 1.00 35.32 C ATOM 4 O SER A 1 2.545 -2.446 -2.587 1.00 11.31 O ATOM 5 CB SER A 1 3.324 0.955 -2.320 1.00 53.01 C ATOM 6 OG SER A 1 4.316 1.129 -1.297 1.00 24.22 O ATOM 0 H3 SER A 1 1.230 0.986 -0.666 1.00 63.34 H new ATOM 0 HA SER A 1 1.538 -0.212 -2.691 1.00 21.50 H new ATOM 0 HB2 SER A 1 3.811 0.726 -3.268 1.00 53.01 H new ATOM 0 HB3 SER A 1 2.774 1.886 -2.460 1.00 53.01 H new ATOM 0 HG SER A 1 4.107 1.930 -0.772 1.00 24.22 H new ATOM 12 N ILE A 2 4.229 -1.633 -1.312 1.00 44.35 N ATOM 13 CA ILE A 2 4.976 -2.891 -1.276 1.00 71.23 C ATOM 14 C ILE A 2 5.364 -3.224 0.147 1.00 32.43 C ATOM 15 O ILE A 2 6.375 -3.877 0.351 1.00 2.34 O ATOM 16 CB ILE A 2 6.184 -2.843 -2.265 1.00 51.01 C ATOM 17 CG1 ILE A 2 7.080 -1.573 -2.111 1.00 22.03 C ATOM 18 CG2 ILE A 2 5.666 -2.923 -3.729 1.00 62.54 C ATOM 19 CD1 ILE A 2 7.717 -1.389 -0.709 1.00 64.24 C ATOM 0 H ILE A 2 4.669 -0.868 -0.801 1.00 44.35 H new ATOM 0 HA ILE A 2 4.343 -3.708 -1.621 1.00 71.23 H new ATOM 0 HB ILE A 2 6.809 -3.701 -2.019 1.00 51.01 H new ATOM 0 HG12 ILE A 2 7.877 -1.616 -2.853 1.00 22.03 H new ATOM 0 HG13 ILE A 2 6.479 -0.693 -2.339 1.00 22.03 H new ATOM 0 HG21 ILE A 2 6.511 -2.889 -4.416 1.00 62.54 H new ATOM 0 HG22 ILE A 2 5.120 -3.855 -3.871 1.00 62.54 H new ATOM 0 HG23 ILE A 2 5.003 -2.080 -3.927 1.00 62.54 H new ATOM 0 HD11 ILE A 2 8.320 -0.481 -0.700 1.00 64.24 H new ATOM 0 HD12 ILE A 2 6.930 -1.309 0.041 1.00 64.24 H new ATOM 0 HD13 ILE A 2 8.349 -2.247 -0.481 1.00 64.24 H new ATOM 31 N GLY A 3 4.562 -2.785 1.146 1.00 25.14 N ATOM 32 CA GLY A 3 4.893 -3.035 2.543 1.00 70.10 C ATOM 33 C GLY A 3 3.912 -4.030 3.107 1.00 44.34 C ATOM 34 O GLY A 3 2.888 -4.244 2.479 1.00 11.43 O ATOM 0 H GLY A 3 3.697 -2.265 1.000 1.00 25.14 H new ATOM 0 HA2 GLY A 3 5.910 -3.419 2.626 1.00 70.10 H new ATOM 0 HA3 GLY A 3 4.856 -2.106 3.111 1.00 70.10 H new ATOM 38 N ASP A 4 4.223 -4.614 4.291 1.00 2.52 N ATOM 39 CA ASP A 4 3.327 -5.557 4.950 1.00 25.02 C ATOM 40 C ASP A 4 2.984 -5.086 6.360 1.00 24.41 C ATOM 41 O ASP A 4 2.479 -5.857 7.177 1.00 43.34 O ATOM 42 CB ASP A 4 3.965 -6.946 5.004 1.00 62.12 C ATOM 43 CG ASP A 4 3.914 -7.659 3.667 1.00 42.34 C ATOM 44 OD1 ASP A 4 3.723 -6.977 2.638 1.00 4.43 O ATOM 45 OD2 ASP A 4 4.064 -8.899 3.648 1.00 1.45 O ATOM 0 H ASP A 4 5.091 -4.439 4.797 1.00 2.52 H new ATOM 0 HA ASP A 4 2.406 -5.611 4.370 1.00 25.02 H new ATOM 0 HB2 ASP A 4 5.003 -6.854 5.324 1.00 62.12 H new ATOM 0 HB3 ASP A 4 3.453 -7.549 5.754 1.00 62.12 H new ATOM 50 N SER A 5 3.263 -3.817 6.639 1.00 23.11 N ATOM 51 CA SER A 5 2.989 -3.245 7.952 1.00 11.10 C ATOM 52 C SER A 5 1.503 -3.336 8.284 1.00 15.42 C ATOM 53 O SER A 5 0.729 -3.959 7.558 1.00 45.53 O ATOM 54 CB SER A 5 3.446 -1.786 8.001 1.00 10.35 C ATOM 55 OG SER A 5 4.286 -1.552 9.119 1.00 70.05 O ATOM 0 H SER A 5 3.679 -3.165 5.973 1.00 23.11 H new ATOM 0 HA SER A 5 3.545 -3.817 8.694 1.00 11.10 H new ATOM 0 HB2 SER A 5 3.979 -1.538 7.083 1.00 10.35 H new ATOM 0 HB3 SER A 5 2.576 -1.131 8.052 1.00 10.35 H new ATOM 0 HG SER A 5 4.566 -0.613 9.127 1.00 70.05 H new ATOM 61 N GLY A 6 1.110 -2.709 9.389 1.00 10.51 N ATOM 62 CA GLY A 6 -0.282 -2.730 9.800 1.00 62.14 C ATOM 63 C GLY A 6 -1.027 -1.477 9.387 1.00 55.42 C ATOM 64 O GLY A 6 -2.182 -1.278 9.768 1.00 70.14 O ATOM 0 H GLY A 6 1.731 -2.187 10.007 1.00 10.51 H new ATOM 0 HA2 GLY A 6 -0.773 -3.601 9.365 1.00 62.14 H new ATOM 0 HA3 GLY A 6 -0.336 -2.841 10.883 1.00 62.14 H new ATOM 68 N LEU A 7 -0.445 -0.555 8.580 1.00 73.15 N ATOM 69 CA LEU A 7 -1.123 0.686 8.203 1.00 75.43 C ATOM 70 C LEU A 7 -1.468 0.533 6.739 1.00 51.15 C ATOM 71 O LEU A 7 -0.566 0.668 5.926 1.00 32.02 O ATOM 72 CB LEU A 7 -0.223 1.941 8.406 1.00 33.25 C ATOM 73 CG LEU A 7 0.178 2.200 9.891 1.00 72.22 C ATOM 74 CD1 LEU A 7 1.401 1.345 10.330 1.00 23.24 C ATOM 75 CD2 LEU A 7 0.506 3.706 10.104 1.00 32.03 C ATOM 0 H LEU A 7 0.490 -0.658 8.185 1.00 73.15 H new ATOM 0 HA LEU A 7 -2.001 0.841 8.830 1.00 75.43 H new ATOM 0 HB2 LEU A 7 0.683 1.826 7.810 1.00 33.25 H new ATOM 0 HB3 LEU A 7 -0.747 2.817 8.024 1.00 33.25 H new ATOM 0 HG LEU A 7 -0.675 1.909 10.505 1.00 72.22 H new ATOM 0 HD11 LEU A 7 1.641 1.561 11.371 1.00 23.24 H new ATOM 0 HD12 LEU A 7 1.162 0.287 10.225 1.00 23.24 H new ATOM 0 HD13 LEU A 7 2.258 1.587 9.702 1.00 23.24 H new ATOM 0 HD21 LEU A 7 0.784 3.874 11.144 1.00 32.03 H new ATOM 0 HD22 LEU A 7 1.334 3.993 9.456 1.00 32.03 H new ATOM 0 HD23 LEU A 7 -0.370 4.307 9.861 1.00 32.03 H new ATOM 87 N ARG A 8 -2.736 0.236 6.364 1.00 20.44 N ATOM 88 CA ARG A 8 -3.025 0.015 4.949 1.00 33.32 C ATOM 89 C ARG A 8 -2.641 1.249 4.169 1.00 62.21 C ATOM 90 O ARG A 8 -2.720 2.332 4.726 1.00 72.40 O ATOM 91 CB ARG A 8 -4.499 -0.363 4.642 1.00 71.24 C ATOM 92 CG ARG A 8 -4.855 -1.784 5.160 1.00 40.44 C ATOM 93 CD ARG A 8 -6.357 -2.116 4.952 1.00 32.55 C ATOM 94 NE ARG A 8 -7.206 -1.166 5.677 1.00 20.13 N ATOM 95 CZ ARG A 8 -7.437 -1.212 6.975 1.00 13.30 C ATOM 96 NH1 ARG A 8 -6.934 -2.126 7.775 1.00 13.55 N ATOM 97 NH2 ARG A 8 -8.214 -0.292 7.503 1.00 40.44 N ATOM 0 H ARG A 8 -3.532 0.150 6.996 1.00 20.44 H new ATOM 0 HA ARG A 8 -2.433 -0.849 4.647 1.00 33.32 H new ATOM 0 HB2 ARG A 8 -5.164 0.368 5.102 1.00 71.24 H new ATOM 0 HB3 ARG A 8 -4.669 -0.316 3.566 1.00 71.24 H new ATOM 0 HG2 ARG A 8 -4.245 -2.523 4.641 1.00 40.44 H new ATOM 0 HG3 ARG A 8 -4.611 -1.856 6.220 1.00 40.44 H new ATOM 0 HD2 ARG A 8 -6.597 -2.087 3.889 1.00 32.55 H new ATOM 0 HD3 ARG A 8 -6.561 -3.130 5.297 1.00 32.55 H new ATOM 0 HE ARG A 8 -7.648 -0.419 5.142 1.00 20.13 H new ATOM 0 HH11 ARG A 8 -6.327 -2.854 7.399 1.00 13.55 H new ATOM 0 HH12 ARG A 8 -7.151 -2.107 8.771 1.00 13.55 H new ATOM 0 HH21 ARG A 8 -8.621 0.433 6.912 1.00 40.44 H new ATOM 0 HH22 ARG A 8 -8.410 -0.303 8.504 1.00 40.44 H new ATOM 111 N GLU A 9 -2.221 1.119 2.889 1.00 73.12 N ATOM 112 CA GLU A 9 -1.849 2.309 2.132 1.00 14.21 C ATOM 113 C GLU A 9 -3.111 3.091 1.869 1.00 33.15 C ATOM 114 O GLU A 9 -3.117 4.297 2.058 1.00 64.22 O ATOM 115 CB GLU A 9 -1.182 2.045 0.751 1.00 12.22 C ATOM 116 CG GLU A 9 0.156 1.265 0.844 1.00 71.43 C ATOM 117 CD GLU A 9 0.784 1.041 -0.514 1.00 10.43 C ATOM 118 OE1 GLU A 9 0.431 1.742 -1.449 1.00 12.52 O ATOM 0 H GLU A 9 -2.137 0.235 2.386 1.00 73.12 H new ATOM 0 HA GLU A 9 -1.108 2.830 2.738 1.00 14.21 H new ATOM 0 HB2 GLU A 9 -1.876 1.486 0.123 1.00 12.22 H new ATOM 0 HB3 GLU A 9 -1.003 2.999 0.256 1.00 12.22 H new ATOM 0 HG2 GLU A 9 0.852 1.815 1.478 1.00 71.43 H new ATOM 0 HG3 GLU A 9 -0.019 0.302 1.324 1.00 71.43 H new ATOM 125 N SER A 10 -4.175 2.386 1.422 1.00 2.31 N ATOM 126 CA SER A 10 -5.416 3.036 1.023 1.00 74.14 C ATOM 127 C SER A 10 -6.581 2.395 1.740 1.00 40.30 C ATOM 128 O SER A 10 -6.397 1.355 2.353 1.00 72.34 O ATOM 129 CB SER A 10 -5.556 2.809 -0.503 1.00 1.24 C ATOM 130 OG SER A 10 -5.359 1.419 -0.809 1.00 75.30 O ATOM 0 H SER A 10 -4.186 1.370 1.333 1.00 2.31 H new ATOM 0 HA SER A 10 -5.406 4.098 1.270 1.00 74.14 H new ATOM 0 HB2 SER A 10 -6.543 3.128 -0.838 1.00 1.24 H new ATOM 0 HB3 SER A 10 -4.826 3.416 -1.039 1.00 1.24 H new ATOM 0 HG SER A 10 -5.450 1.281 -1.775 1.00 75.30 H new ATOM 136 N MET A 11 -7.785 3.005 1.671 1.00 15.25 N ATOM 137 CA MET A 11 -8.947 2.421 2.336 1.00 70.04 C ATOM 138 C MET A 11 -9.441 1.180 1.624 1.00 52.24 C ATOM 139 O MET A 11 -9.987 0.325 2.303 1.00 74.23 O ATOM 140 CB MET A 11 -10.096 3.454 2.526 1.00 35.04 C ATOM 141 CG MET A 11 -10.765 3.933 1.209 1.00 53.40 C ATOM 142 SD MET A 11 -12.145 5.065 1.598 1.00 44.43 S ATOM 143 CE MET A 11 -11.295 6.646 1.918 1.00 52.22 C ATOM 0 H MET A 11 -7.965 3.877 1.174 1.00 15.25 H new ATOM 0 HA MET A 11 -8.615 2.120 3.329 1.00 70.04 H new ATOM 0 HB2 MET A 11 -10.860 3.013 3.166 1.00 35.04 H new ATOM 0 HB3 MET A 11 -9.701 4.322 3.053 1.00 35.04 H new ATOM 0 HG2 MET A 11 -10.032 4.439 0.581 1.00 53.40 H new ATOM 0 HG3 MET A 11 -11.132 3.077 0.644 1.00 53.40 H new ATOM 0 HE1 MET A 11 -12.031 7.411 2.165 1.00 52.22 H new ATOM 0 HE2 MET A 11 -10.603 6.525 2.752 1.00 52.22 H new ATOM 0 HE3 MET A 11 -10.742 6.948 1.029 1.00 52.22 H new ATOM 153 N SER A 12 -9.285 1.048 0.283 1.00 53.33 N ATOM 154 CA SER A 12 -9.840 -0.109 -0.424 1.00 54.42 C ATOM 155 C SER A 12 -8.831 -1.237 -0.539 1.00 13.34 C ATOM 156 O SER A 12 -9.064 -2.290 0.036 1.00 65.44 O ATOM 157 CB SER A 12 -10.394 0.317 -1.813 1.00 5.14 C ATOM 158 OG SER A 12 -10.962 -0.797 -2.525 1.00 24.33 O ATOM 0 H SER A 12 -8.791 1.716 -0.309 1.00 53.33 H new ATOM 0 HA SER A 12 -10.671 -0.497 0.165 1.00 54.42 H new ATOM 0 HB2 SER A 12 -11.152 1.089 -1.681 1.00 5.14 H new ATOM 0 HB3 SER A 12 -9.591 0.756 -2.406 1.00 5.14 H new ATOM 0 HG SER A 12 -11.302 -0.492 -3.392 1.00 24.33 H new ATOM 164 N SER A 13 -7.711 -1.063 -1.280 1.00 72.51 N ATOM 165 CA SER A 13 -6.772 -2.170 -1.493 1.00 70.03 C ATOM 166 C SER A 13 -6.206 -2.707 -0.192 1.00 20.24 C ATOM 167 O SER A 13 -6.167 -1.967 0.778 1.00 2.13 O ATOM 168 CB SER A 13 -5.622 -1.752 -2.453 1.00 73.44 C ATOM 169 OG SER A 13 -4.776 -2.844 -2.851 1.00 62.31 O ATOM 0 H SER A 13 -7.447 -0.185 -1.727 1.00 72.51 H new ATOM 0 HA SER A 13 -7.341 -2.976 -1.957 1.00 70.03 H new ATOM 0 HB2 SER A 13 -6.052 -1.294 -3.344 1.00 73.44 H new ATOM 0 HB3 SER A 13 -5.013 -0.991 -1.966 1.00 73.44 H new ATOM 0 HG SER A 13 -4.077 -2.514 -3.453 1.00 62.31 H new ATOM 175 N GLN A 14 -5.766 -3.992 -0.170 1.00 44.41 N ATOM 176 CA GLN A 14 -5.220 -4.614 1.040 1.00 23.33 C ATOM 177 C GLN A 14 -3.702 -4.567 1.073 1.00 12.20 C ATOM 178 O GLN A 14 -3.089 -5.593 1.323 1.00 50.31 O ATOM 179 CB GLN A 14 -5.722 -6.089 1.161 1.00 73.34 C ATOM 180 CG GLN A 14 -5.308 -6.989 -0.046 1.00 60.23 C ATOM 181 CD GLN A 14 -5.167 -8.445 0.337 1.00 21.40 C ATOM 182 OE1 GLN A 14 -5.913 -8.906 1.187 1.00 44.13 O ATOM 183 NE2 GLN A 14 -4.226 -9.202 -0.273 1.00 14.50 N ATOM 0 H GLN A 14 -5.784 -4.608 -0.983 1.00 44.41 H new ATOM 0 HA GLN A 14 -5.579 -4.040 1.894 1.00 23.33 H new ATOM 0 HB2 GLN A 14 -5.329 -6.524 2.080 1.00 73.34 H new ATOM 0 HB3 GLN A 14 -6.809 -6.089 1.248 1.00 73.34 H new ATOM 0 HG2 GLN A 14 -6.052 -6.895 -0.837 1.00 60.23 H new ATOM 0 HG3 GLN A 14 -4.363 -6.631 -0.454 1.00 60.23 H new ATOM 0 HE21 GLN A 14 -3.618 -8.788 -0.979 1.00 14.50 H new ATOM 0 HE22 GLN A 14 -4.125 -10.187 -0.027 1.00 14.50 H new ATOM 192 N THR A 15 -3.062 -3.396 0.841 1.00 63.13 N ATOM 193 CA THR A 15 -1.595 -3.320 0.838 1.00 25.35 C ATOM 194 C THR A 15 -1.141 -2.322 1.876 1.00 54.34 C ATOM 195 O THR A 15 -2.010 -1.645 2.398 1.00 65.54 O ATOM 196 CB THR A 15 -1.041 -3.024 -0.581 1.00 71.43 C ATOM 197 OG1 THR A 15 0.395 -3.076 -0.508 1.00 75.44 O ATOM 198 CG2 THR A 15 -1.498 -1.649 -1.133 1.00 0.35 C ATOM 0 H THR A 15 -3.534 -2.511 0.658 1.00 63.13 H new ATOM 0 HA THR A 15 -1.181 -4.291 1.111 1.00 25.35 H new ATOM 0 HB THR A 15 -1.433 -3.771 -1.271 1.00 71.43 H new ATOM 0 HG1 THR A 15 0.776 -2.806 -1.370 1.00 75.44 H new ATOM 0 HG21 THR A 15 -1.079 -1.499 -2.128 1.00 0.35 H new ATOM 0 HG22 THR A 15 -2.586 -1.623 -1.190 1.00 0.35 H new ATOM 0 HG23 THR A 15 -1.151 -0.857 -0.470 1.00 0.35 H new ATOM 206 N TYR A 16 0.175 -2.231 2.199 1.00 43.22 N ATOM 207 CA TYR A 16 0.629 -1.398 3.319 1.00 2.13 C ATOM 208 C TYR A 16 1.878 -0.629 2.937 1.00 11.42 C ATOM 209 O TYR A 16 2.546 -1.052 2.007 1.00 31.23 O ATOM 210 CB TYR A 16 0.911 -2.292 4.553 1.00 51.31 C ATOM 211 CG TYR A 16 -0.280 -3.211 4.865 1.00 72.33 C ATOM 212 CD1 TYR A 16 -0.498 -4.375 4.116 1.00 30.33 C ATOM 213 CD2 TYR A 16 -1.161 -2.912 5.907 1.00 3.54 C ATOM 214 CE1 TYR A 16 -1.613 -5.177 4.362 1.00 33.21 C ATOM 215 CE2 TYR A 16 -2.248 -3.741 6.193 1.00 53.34 C ATOM 216 CZ TYR A 16 -2.502 -4.862 5.393 1.00 4.33 C ATOM 217 OH TYR A 16 -3.621 -5.671 5.607 1.00 74.23 O ATOM 0 H TYR A 16 0.921 -2.719 1.703 1.00 43.22 H new ATOM 0 HA TYR A 16 -0.155 -0.681 3.565 1.00 2.13 H new ATOM 0 HB2 TYR A 16 1.800 -2.896 4.371 1.00 51.31 H new ATOM 0 HB3 TYR A 16 1.124 -1.664 5.418 1.00 51.31 H new ATOM 0 HD1 TYR A 16 0.202 -4.654 3.342 1.00 30.33 H new ATOM 0 HD2 TYR A 16 -0.999 -2.025 6.501 1.00 3.54 H new ATOM 0 HE1 TYR A 16 -1.790 -6.049 3.750 1.00 33.21 H new ATOM 0 HE2 TYR A 16 -2.892 -3.518 7.031 1.00 53.34 H new ATOM 0 HH TYR A 16 -4.139 -5.320 6.361 1.00 74.23 H new ATOM 227 N TRP A 17 2.207 0.492 3.625 1.00 4.22 N ATOM 228 CA TRP A 17 3.444 1.221 3.319 1.00 33.34 C ATOM 229 C TRP A 17 4.588 0.501 4.002 1.00 71.34 C ATOM 230 O TRP A 17 4.309 -0.101 5.026 1.00 74.43 O ATOM 231 CB TRP A 17 3.393 2.686 3.842 1.00 33.41 C ATOM 232 CG TRP A 17 2.399 3.523 3.080 1.00 33.11 C ATOM 233 CD1 TRP A 17 1.239 4.027 3.535 1.00 63.41 C ATOM 234 CD2 TRP A 17 2.527 3.963 1.642 1.00 63.43 C ATOM 235 NE1 TRP A 17 0.641 4.688 2.574 1.00 20.42 N ATOM 236 CE2 TRP A 17 1.344 4.643 1.427 1.00 2.30 C ATOM 237 CE3 TRP A 17 3.486 3.829 0.641 1.00 10.04 C ATOM 238 CZ2 TRP A 17 1.010 5.158 0.175 1.00 54.21 C ATOM 239 CZ3 TRP A 17 3.160 4.323 -0.629 1.00 1.42 C ATOM 240 CH2 TRP A 17 1.935 4.969 -0.861 1.00 33.35 C ATOM 0 H TRP A 17 1.645 0.896 4.374 1.00 4.22 H new ATOM 0 HA TRP A 17 3.574 1.254 2.237 1.00 33.34 H new ATOM 0 HB2 TRP A 17 3.130 2.684 4.900 1.00 33.41 H new ATOM 0 HB3 TRP A 17 4.383 3.135 3.760 1.00 33.41 H new ATOM 0 HD1 TRP A 17 0.858 3.906 4.538 1.00 63.41 H new ATOM 0 HE1 TRP A 17 -0.248 5.176 2.682 1.00 20.42 H new ATOM 0 HE3 TRP A 17 4.441 3.364 0.836 1.00 10.04 H new ATOM 0 HZ2 TRP A 17 0.079 5.680 0.011 1.00 54.21 H new ATOM 0 HZ3 TRP A 17 3.861 4.205 -1.442 1.00 1.42 H new ATOM 0 HH2 TRP A 17 1.702 5.326 -1.853 1.00 33.35 H new ATOM 251 N PRO A 18 5.862 0.508 3.527 1.00 32.03 N ATOM 252 CA PRO A 18 6.913 -0.189 4.256 1.00 44.44 C ATOM 253 C PRO A 18 7.235 0.599 5.499 1.00 45.13 C ATOM 254 O PRO A 18 8.039 1.517 5.491 1.00 54.34 O ATOM 255 CB PRO A 18 8.036 -0.184 3.187 1.00 31.50 C ATOM 256 CG PRO A 18 7.784 1.114 2.388 1.00 12.04 C ATOM 257 CD PRO A 18 6.242 1.192 2.298 1.00 25.32 C ATOM 0 HA PRO A 18 6.697 -1.193 4.621 1.00 44.44 H new ATOM 0 HB2 PRO A 18 9.025 -0.185 3.646 1.00 31.50 H new ATOM 0 HB3 PRO A 18 7.982 -1.064 2.546 1.00 31.50 H new ATOM 0 HG2 PRO A 18 8.201 1.984 2.895 1.00 12.04 H new ATOM 0 HG3 PRO A 18 8.242 1.072 1.400 1.00 12.04 H new ATOM 0 HD2 PRO A 18 5.881 2.220 2.269 1.00 25.32 H new ATOM 0 HD3 PRO A 18 5.854 0.693 1.410 1.00 25.32 H new TER 265 PRO A 18