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 176:sc= 0.141 USER MOD Single : A 1 SER OG : rot -101:sc= 0.72 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= -0.0495 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 1.854 0.157 -0.666 1.00 44.33 N ATOM 2 CA SER A 1 2.465 -0.058 -1.977 1.00 74.53 C ATOM 3 C SER A 1 3.176 -1.394 -2.027 1.00 1.02 C ATOM 4 O SER A 1 2.680 -2.302 -2.676 1.00 20.45 O ATOM 5 CB SER A 1 3.461 1.083 -2.303 1.00 53.21 C ATOM 6 OG SER A 1 4.437 1.170 -1.251 1.00 41.42 O ATOM 0 H3 SER A 1 1.372 1.079 -0.654 1.00 44.33 H new ATOM 0 HA SER A 1 1.671 -0.059 -2.724 1.00 74.53 H new ATOM 0 HB2 SER A 1 3.952 0.892 -3.257 1.00 53.21 H new ATOM 0 HB3 SER A 1 2.929 2.029 -2.402 1.00 53.21 H new ATOM 0 HG SER A 1 4.207 1.911 -0.652 1.00 41.42 H new ATOM 12 N ILE A 2 4.341 -1.518 -1.349 1.00 73.05 N ATOM 13 CA ILE A 2 5.093 -2.772 -1.342 1.00 55.12 C ATOM 14 C ILE A 2 5.485 -3.125 0.073 1.00 52.23 C ATOM 15 O ILE A 2 6.511 -3.758 0.267 1.00 53.22 O ATOM 16 CB ILE A 2 6.293 -2.700 -2.337 1.00 50.12 C ATOM 17 CG1 ILE A 2 7.177 -1.424 -2.173 1.00 55.25 C ATOM 18 CG2 ILE A 2 5.769 -2.766 -3.799 1.00 43.45 C ATOM 19 CD1 ILE A 2 7.823 -1.254 -0.773 1.00 53.10 C ATOM 0 H ILE A 2 4.768 -0.766 -0.808 1.00 73.05 H new ATOM 0 HA ILE A 2 4.466 -3.588 -1.701 1.00 55.12 H new ATOM 0 HB ILE A 2 6.927 -3.556 -2.105 1.00 50.12 H new ATOM 0 HG12 ILE A 2 7.969 -1.449 -2.922 1.00 55.25 H new ATOM 0 HG13 ILE A 2 6.566 -0.546 -2.384 1.00 55.25 H new ATOM 0 HG21 ILE A 2 6.611 -2.715 -4.490 1.00 43.45 H new ATOM 0 HG22 ILE A 2 5.231 -3.702 -3.951 1.00 43.45 H new ATOM 0 HG23 ILE A 2 5.098 -1.927 -3.983 1.00 43.45 H new ATOM 0 HD11 ILE A 2 8.418 -0.341 -0.755 1.00 53.10 H new ATOM 0 HD12 ILE A 2 7.041 -1.193 -0.016 1.00 53.10 H new ATOM 0 HD13 ILE A 2 8.465 -2.109 -0.562 1.00 53.10 H new ATOM 31 N GLY A 3 4.669 -2.725 1.076 1.00 0.30 N ATOM 32 CA GLY A 3 4.999 -2.997 2.468 1.00 2.24 C ATOM 33 C GLY A 3 4.027 -4.010 3.009 1.00 54.42 C ATOM 34 O GLY A 3 3.003 -4.220 2.379 1.00 61.34 O ATOM 0 H GLY A 3 3.793 -2.221 0.937 1.00 0.30 H new ATOM 0 HA2 GLY A 3 6.019 -3.373 2.547 1.00 2.24 H new ATOM 0 HA3 GLY A 3 4.952 -2.079 3.053 1.00 2.24 H new ATOM 38 N ASP A 4 4.346 -4.617 4.178 1.00 4.41 N ATOM 39 CA ASP A 4 3.464 -5.585 4.818 1.00 73.10 C ATOM 40 C ASP A 4 3.112 -5.146 6.236 1.00 25.22 C ATOM 41 O ASP A 4 2.611 -5.937 7.035 1.00 54.01 O ATOM 42 CB ASP A 4 4.121 -6.966 4.846 1.00 2.32 C ATOM 43 CG ASP A 4 4.247 -7.575 3.464 1.00 61.32 C ATOM 44 OD1 ASP A 4 4.537 -6.825 2.509 1.00 4.11 O ATOM 45 OD2 ASP A 4 4.054 -8.803 3.336 1.00 4.15 O ATOM 0 H ASP A 4 5.213 -4.443 4.687 1.00 4.41 H new ATOM 0 HA ASP A 4 2.544 -5.641 4.236 1.00 73.10 H new ATOM 0 HB2 ASP A 4 5.111 -6.885 5.296 1.00 2.32 H new ATOM 0 HB3 ASP A 4 3.535 -7.631 5.481 1.00 2.32 H new ATOM 50 N SER A 5 3.381 -3.881 6.542 1.00 13.22 N ATOM 51 CA SER A 5 3.098 -3.338 7.866 1.00 53.14 C ATOM 52 C SER A 5 1.610 -3.443 8.189 1.00 4.02 C ATOM 53 O SER A 5 0.846 -4.064 7.452 1.00 14.12 O ATOM 54 CB SER A 5 3.547 -1.878 7.948 1.00 42.11 C ATOM 55 OG SER A 5 4.204 -1.615 9.176 1.00 53.11 O ATOM 0 H SER A 5 3.794 -3.213 5.892 1.00 13.22 H new ATOM 0 HA SER A 5 3.654 -3.923 8.598 1.00 53.14 H new ATOM 0 HB2 SER A 5 4.217 -1.653 7.118 1.00 42.11 H new ATOM 0 HB3 SER A 5 2.682 -1.222 7.847 1.00 42.11 H new ATOM 0 HG SER A 5 4.483 -0.676 9.203 1.00 53.11 H new ATOM 61 N GLY A 6 1.208 -2.830 9.298 1.00 34.35 N ATOM 62 CA GLY A 6 -0.186 -2.866 9.702 1.00 70.45 C ATOM 63 C GLY A 6 -0.930 -1.600 9.329 1.00 54.34 C ATOM 64 O GLY A 6 -2.080 -1.406 9.726 1.00 21.14 O ATOM 0 H GLY A 6 1.822 -2.309 9.924 1.00 34.35 H new ATOM 0 HA2 GLY A 6 -0.674 -3.722 9.236 1.00 70.45 H new ATOM 0 HA3 GLY A 6 -0.245 -3.014 10.780 1.00 70.45 H new ATOM 68 N LEU A 7 -0.358 -0.629 8.572 1.00 24.52 N ATOM 69 CA LEU A 7 -1.094 0.578 8.170 1.00 0.24 C ATOM 70 C LEU A 7 -1.446 0.363 6.718 1.00 44.11 C ATOM 71 O LEU A 7 -0.516 0.298 5.930 1.00 3.34 O ATOM 72 CB LEU A 7 -0.254 1.885 8.274 1.00 64.23 C ATOM 73 CG LEU A 7 -0.155 2.465 9.717 1.00 34.43 C ATOM 74 CD1 LEU A 7 0.574 1.494 10.686 1.00 15.25 C ATOM 75 CD2 LEU A 7 0.572 3.839 9.688 1.00 24.24 C ATOM 0 H LEU A 7 0.604 -0.666 8.234 1.00 24.52 H new ATOM 0 HA LEU A 7 -1.951 0.710 8.830 1.00 0.24 H new ATOM 0 HB2 LEU A 7 0.752 1.688 7.903 1.00 64.23 H new ATOM 0 HB3 LEU A 7 -0.693 2.639 7.620 1.00 64.23 H new ATOM 0 HG LEU A 7 -1.171 2.597 10.090 1.00 34.43 H new ATOM 0 HD11 LEU A 7 0.620 1.939 11.680 1.00 15.25 H new ATOM 0 HD12 LEU A 7 0.029 0.551 10.735 1.00 15.25 H new ATOM 0 HD13 LEU A 7 1.585 1.310 10.324 1.00 15.25 H new ATOM 0 HD21 LEU A 7 0.637 4.238 10.700 1.00 24.24 H new ATOM 0 HD22 LEU A 7 1.576 3.711 9.283 1.00 24.24 H new ATOM 0 HD23 LEU A 7 0.013 4.533 9.060 1.00 24.24 H new ATOM 87 N ARG A 8 -2.738 0.244 6.323 1.00 14.31 N ATOM 88 CA ARG A 8 -3.023 -0.029 4.917 1.00 32.23 C ATOM 89 C ARG A 8 -2.596 1.194 4.141 1.00 55.13 C ATOM 90 O ARG A 8 -2.642 2.273 4.710 1.00 1.41 O ATOM 91 CB ARG A 8 -4.500 -0.367 4.566 1.00 71.50 C ATOM 92 CG ARG A 8 -4.967 -1.784 5.014 1.00 22.33 C ATOM 93 CD ARG A 8 -5.134 -1.941 6.549 1.00 32.41 C ATOM 94 NE ARG A 8 -5.725 -3.246 6.871 1.00 31.50 N ATOM 95 CZ ARG A 8 -7.012 -3.522 6.797 1.00 15.54 C ATOM 96 NH1 ARG A 8 -7.922 -2.657 6.408 1.00 33.43 N ATOM 97 NH2 ARG A 8 -7.412 -4.731 7.129 1.00 71.44 N ATOM 0 H ARG A 8 -3.552 0.329 6.932 1.00 14.31 H new ATOM 0 HA ARG A 8 -2.475 -0.935 4.658 1.00 32.23 H new ATOM 0 HB2 ARG A 8 -5.149 0.377 5.028 1.00 71.50 H new ATOM 0 HB3 ARG A 8 -4.632 -0.280 3.488 1.00 71.50 H new ATOM 0 HG2 ARG A 8 -5.917 -2.011 4.531 1.00 22.33 H new ATOM 0 HG3 ARG A 8 -4.246 -2.521 4.661 1.00 22.33 H new ATOM 0 HD2 ARG A 8 -4.165 -1.843 7.038 1.00 32.41 H new ATOM 0 HD3 ARG A 8 -5.768 -1.143 6.935 1.00 32.41 H new ATOM 0 HE ARG A 8 -5.096 -3.990 7.173 1.00 31.50 H new ATOM 0 HH11 ARG A 8 -7.646 -1.712 6.142 1.00 33.43 H new ATOM 0 HH12 ARG A 8 -8.904 -2.931 6.372 1.00 33.43 H new ATOM 0 HH21 ARG A 8 -6.732 -5.427 7.434 1.00 71.44 H new ATOM 0 HH22 ARG A 8 -8.402 -4.972 7.081 1.00 71.44 H new ATOM 111 N GLU A 9 -2.177 1.073 2.858 1.00 11.51 N ATOM 112 CA GLU A 9 -1.779 2.272 2.127 1.00 14.42 C ATOM 113 C GLU A 9 -3.028 3.080 1.871 1.00 0.33 C ATOM 114 O GLU A 9 -3.029 4.265 2.167 1.00 62.43 O ATOM 115 CB GLU A 9 -1.092 2.051 0.752 1.00 42.43 C ATOM 116 CG GLU A 9 0.238 1.254 0.844 1.00 32.34 C ATOM 117 CD GLU A 9 0.871 1.077 -0.517 1.00 12.24 C ATOM 118 OE1 GLU A 9 0.473 1.762 -1.445 1.00 25.32 O ATOM 0 H GLU A 9 -2.111 0.197 2.339 1.00 11.51 H new ATOM 0 HA GLU A 9 -1.033 2.758 2.756 1.00 14.42 H new ATOM 0 HB2 GLU A 9 -1.779 1.521 0.093 1.00 42.43 H new ATOM 0 HB3 GLU A 9 -0.895 3.020 0.294 1.00 42.43 H new ATOM 0 HG2 GLU A 9 0.931 1.775 1.504 1.00 32.34 H new ATOM 0 HG3 GLU A 9 0.048 0.277 1.288 1.00 32.34 H new ATOM 125 N SER A 10 -4.084 2.438 1.315 1.00 21.04 N ATOM 126 CA SER A 10 -5.302 3.153 0.949 1.00 72.11 C ATOM 127 C SER A 10 -6.507 2.460 1.539 1.00 53.25 C ATOM 128 O SER A 10 -6.401 1.306 1.926 1.00 62.44 O ATOM 129 CB SER A 10 -5.403 3.174 -0.595 1.00 12.55 C ATOM 130 OG SER A 10 -5.397 1.821 -1.081 1.00 1.12 O ATOM 0 H SER A 10 -4.105 1.438 1.117 1.00 21.04 H new ATOM 0 HA SER A 10 -5.271 4.171 1.337 1.00 72.11 H new ATOM 0 HB2 SER A 10 -6.316 3.682 -0.906 1.00 12.55 H new ATOM 0 HB3 SER A 10 -4.568 3.731 -1.020 1.00 12.55 H new ATOM 0 HG SER A 10 -5.462 1.824 -2.059 1.00 1.12 H new ATOM 136 N MET A 11 -7.659 3.164 1.620 1.00 71.02 N ATOM 137 CA MET A 11 -8.846 2.571 2.231 1.00 63.35 C ATOM 138 C MET A 11 -9.310 1.341 1.484 1.00 20.23 C ATOM 139 O MET A 11 -9.733 0.396 2.132 1.00 22.54 O ATOM 140 CB MET A 11 -10.017 3.590 2.361 1.00 72.32 C ATOM 141 CG MET A 11 -10.597 4.075 1.004 1.00 54.32 C ATOM 142 SD MET A 11 -11.886 5.320 1.342 1.00 44.30 S ATOM 143 CE MET A 11 -12.137 6.005 -0.325 1.00 14.13 C ATOM 0 H MET A 11 -7.781 4.117 1.277 1.00 71.02 H new ATOM 0 HA MET A 11 -8.548 2.272 3.236 1.00 63.35 H new ATOM 0 HB2 MET A 11 -10.818 3.133 2.942 1.00 72.32 H new ATOM 0 HB3 MET A 11 -9.669 4.456 2.924 1.00 72.32 H new ATOM 0 HG2 MET A 11 -9.808 4.504 0.386 1.00 54.32 H new ATOM 0 HG3 MET A 11 -11.016 3.236 0.449 1.00 54.32 H new ATOM 0 HE1 MET A 11 -12.900 6.783 -0.288 1.00 14.13 H new ATOM 0 HE2 MET A 11 -11.202 6.431 -0.688 1.00 14.13 H new ATOM 0 HE3 MET A 11 -12.460 5.212 -0.999 1.00 14.13 H new ATOM 153 N SER A 12 -9.258 1.331 0.133 1.00 22.24 N ATOM 154 CA SER A 12 -9.831 0.213 -0.615 1.00 41.54 C ATOM 155 C SER A 12 -8.870 -0.951 -0.714 1.00 23.44 C ATOM 156 O SER A 12 -9.264 -2.065 -0.405 1.00 2.41 O ATOM 157 CB SER A 12 -10.248 0.652 -2.043 1.00 54.00 C ATOM 158 OG SER A 12 -10.883 -0.455 -2.706 1.00 63.34 O ATOM 0 H SER A 12 -8.837 2.064 -0.438 1.00 22.24 H new ATOM 0 HA SER A 12 -10.713 -0.111 -0.063 1.00 41.54 H new ATOM 0 HB2 SER A 12 -10.929 1.501 -1.992 1.00 54.00 H new ATOM 0 HB3 SER A 12 -9.374 0.978 -2.607 1.00 54.00 H new ATOM 0 HG SER A 12 -11.151 -0.185 -3.609 1.00 63.34 H new ATOM 164 N SER A 13 -7.613 -0.726 -1.160 1.00 74.34 N ATOM 165 CA SER A 13 -6.706 -1.851 -1.394 1.00 62.35 C ATOM 166 C SER A 13 -6.291 -2.484 -0.086 1.00 60.21 C ATOM 167 O SER A 13 -6.659 -1.968 0.957 1.00 24.23 O ATOM 168 CB SER A 13 -5.449 -1.405 -2.188 1.00 2.42 C ATOM 169 OG SER A 13 -4.654 -2.525 -2.618 1.00 4.43 O ATOM 0 H SER A 13 -7.222 0.195 -1.357 1.00 74.34 H new ATOM 0 HA SER A 13 -7.244 -2.589 -1.989 1.00 62.35 H new ATOM 0 HB2 SER A 13 -5.757 -0.825 -3.058 1.00 2.42 H new ATOM 0 HB3 SER A 13 -4.842 -0.748 -1.565 1.00 2.42 H new ATOM 0 HG SER A 13 -3.874 -2.201 -3.115 1.00 4.43 H new ATOM 175 N GLN A 14 -5.524 -3.601 -0.138 1.00 71.34 N ATOM 176 CA GLN A 14 -5.120 -4.309 1.076 1.00 62.41 C ATOM 177 C GLN A 14 -3.615 -4.472 1.047 1.00 23.53 C ATOM 178 O GLN A 14 -3.119 -5.568 1.255 1.00 1.54 O ATOM 179 CB GLN A 14 -5.919 -5.643 1.099 1.00 32.12 C ATOM 180 CG GLN A 14 -5.983 -6.302 2.502 1.00 70.34 C ATOM 181 CD GLN A 14 -6.778 -7.587 2.432 1.00 42.43 C ATOM 182 OE1 GLN A 14 -6.195 -8.652 2.565 1.00 63.10 O ATOM 183 NE2 GLN A 14 -8.112 -7.524 2.217 1.00 31.13 N ATOM 0 H GLN A 14 -5.182 -4.018 -1.004 1.00 71.34 H new ATOM 0 HA GLN A 14 -5.346 -3.776 2.000 1.00 62.41 H new ATOM 0 HB2 GLN A 14 -6.934 -5.456 0.748 1.00 32.12 H new ATOM 0 HB3 GLN A 14 -5.463 -6.342 0.398 1.00 32.12 H new ATOM 0 HG2 GLN A 14 -4.975 -6.507 2.863 1.00 70.34 H new ATOM 0 HG3 GLN A 14 -6.444 -5.617 3.214 1.00 70.34 H new ATOM 0 HE21 GLN A 14 -8.569 -6.618 2.110 1.00 31.13 H new ATOM 0 HE22 GLN A 14 -8.661 -8.382 2.162 1.00 31.13 H new ATOM 192 N THR A 15 -2.891 -3.356 0.784 1.00 52.51 N ATOM 193 CA THR A 15 -1.425 -3.353 0.769 1.00 64.15 C ATOM 194 C THR A 15 -0.987 -2.399 1.858 1.00 54.03 C ATOM 195 O THR A 15 -1.867 -1.770 2.423 1.00 34.44 O ATOM 196 CB THR A 15 -0.869 -2.948 -0.630 1.00 1.12 C ATOM 197 OG1 THR A 15 0.570 -2.866 -0.618 1.00 70.22 O ATOM 198 CG2 THR A 15 -1.413 -1.581 -1.114 1.00 32.31 C ATOM 0 H THR A 15 -3.310 -2.449 0.580 1.00 52.51 H new ATOM 0 HA THR A 15 -1.028 -4.351 0.957 1.00 64.15 H new ATOM 0 HB THR A 15 -1.203 -3.730 -1.312 1.00 1.12 H new ATOM 0 HG1 THR A 15 0.894 -2.672 -1.522 1.00 70.22 H new ATOM 0 HG21 THR A 15 -0.994 -1.348 -2.093 1.00 32.31 H new ATOM 0 HG22 THR A 15 -2.500 -1.627 -1.186 1.00 32.31 H new ATOM 0 HG23 THR A 15 -1.129 -0.804 -0.404 1.00 32.31 H new ATOM 206 N TYR A 16 0.322 -2.274 2.184 1.00 25.12 N ATOM 207 CA TYR A 16 0.743 -1.443 3.314 1.00 42.42 C ATOM 208 C TYR A 16 1.982 -0.659 2.938 1.00 0.31 C ATOM 209 O TYR A 16 2.632 -1.046 1.981 1.00 4.25 O ATOM 210 CB TYR A 16 1.028 -2.356 4.534 1.00 74.44 C ATOM 211 CG TYR A 16 -0.142 -3.313 4.815 1.00 32.25 C ATOM 212 CD1 TYR A 16 -0.334 -4.458 4.032 1.00 43.02 C ATOM 213 CD2 TYR A 16 -1.025 -3.071 5.871 1.00 73.30 C ATOM 214 CE1 TYR A 16 -1.410 -5.319 4.274 1.00 63.22 C ATOM 215 CE2 TYR A 16 -2.042 -3.978 6.173 1.00 4.23 C ATOM 216 CZ TYR A 16 -2.269 -5.086 5.353 1.00 72.45 C ATOM 217 OH TYR A 16 -3.343 -5.936 5.633 1.00 42.22 O ATOM 0 H TYR A 16 1.084 -2.733 1.685 1.00 25.12 H new ATOM 0 HA TYR A 16 -0.047 -0.738 3.571 1.00 42.42 H new ATOM 0 HB2 TYR A 16 1.935 -2.933 4.352 1.00 74.44 H new ATOM 0 HB3 TYR A 16 1.213 -1.740 5.414 1.00 74.44 H new ATOM 0 HD1 TYR A 16 0.357 -4.679 3.232 1.00 43.02 H new ATOM 0 HD2 TYR A 16 -0.919 -2.172 6.460 1.00 73.30 H new ATOM 0 HE1 TYR A 16 -1.578 -6.166 3.626 1.00 63.22 H new ATOM 0 HE2 TYR A 16 -2.658 -3.822 7.047 1.00 4.23 H new ATOM 0 HH TYR A 16 -3.822 -5.608 6.422 1.00 42.22 H new ATOM 227 N TRP A 17 2.324 0.436 3.660 1.00 74.44 N ATOM 228 CA TRP A 17 3.549 1.180 3.350 1.00 2.03 C ATOM 229 C TRP A 17 4.711 0.467 4.009 1.00 65.11 C ATOM 230 O TRP A 17 4.454 -0.157 5.026 1.00 55.20 O ATOM 231 CB TRP A 17 3.480 2.638 3.885 1.00 23.33 C ATOM 232 CG TRP A 17 2.474 3.471 3.132 1.00 71.21 C ATOM 233 CD1 TRP A 17 1.332 3.991 3.612 1.00 31.34 C ATOM 234 CD2 TRP A 17 2.570 3.894 1.687 1.00 52.52 C ATOM 235 NE1 TRP A 17 0.727 4.664 2.669 1.00 42.05 N ATOM 236 CE2 TRP A 17 1.411 4.625 1.509 1.00 60.01 C ATOM 237 CE3 TRP A 17 3.484 3.710 0.650 1.00 33.42 C ATOM 238 CZ2 TRP A 17 1.079 5.195 0.280 1.00 63.13 C ATOM 239 CZ3 TRP A 17 3.179 4.300 -0.583 1.00 72.21 C ATOM 240 CH2 TRP A 17 1.987 5.016 -0.770 1.00 50.40 C ATOM 0 H TRP A 17 1.780 0.808 4.438 1.00 74.44 H new ATOM 0 HA TRP A 17 3.672 1.224 2.268 1.00 2.03 H new ATOM 0 HB2 TRP A 17 3.219 2.624 4.943 1.00 23.33 H new ATOM 0 HB3 TRP A 17 4.464 3.100 3.806 1.00 23.33 H new ATOM 0 HD1 TRP A 17 0.969 3.871 4.622 1.00 31.34 H new ATOM 0 HE1 TRP A 17 -0.156 5.159 2.796 1.00 42.05 H new ATOM 0 HE3 TRP A 17 4.388 3.137 0.792 1.00 33.42 H new ATOM 0 HZ2 TRP A 17 0.162 5.750 0.145 1.00 63.13 H new ATOM 0 HZ3 TRP A 17 3.874 4.202 -1.404 1.00 72.21 H new ATOM 0 HH2 TRP A 17 1.766 5.436 -1.740 1.00 50.40 H new ATOM 251 N PRO A 18 5.979 0.502 3.518 1.00 51.22 N ATOM 252 CA PRO A 18 7.047 -0.211 4.204 1.00 34.10 C ATOM 253 C PRO A 18 7.461 0.588 5.412 1.00 31.42 C ATOM 254 O PRO A 18 7.570 0.061 6.507 1.00 31.31 O ATOM 255 CB PRO A 18 8.141 -0.184 3.110 1.00 42.20 C ATOM 256 CG PRO A 18 7.882 1.154 2.381 1.00 42.32 C ATOM 257 CD PRO A 18 6.338 1.226 2.305 1.00 31.33 C ATOM 0 HA PRO A 18 6.808 -1.211 4.567 1.00 34.10 H new ATOM 0 HB2 PRO A 18 9.142 -0.220 3.541 1.00 42.20 H new ATOM 0 HB3 PRO A 18 8.054 -1.034 2.433 1.00 42.20 H new ATOM 0 HG2 PRO A 18 8.297 1.998 2.931 1.00 42.32 H new ATOM 0 HG3 PRO A 18 8.334 1.166 1.389 1.00 42.32 H new ATOM 0 HD2 PRO A 18 5.970 2.252 2.310 1.00 31.33 H new ATOM 0 HD3 PRO A 18 5.944 0.751 1.407 1.00 31.33 H new