USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=8 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 -173:sc= 0.0455 USER MOD Single : A 1 SER OG : rot -102:sc= 0.827 USER MOD Single : A 5 SER OG : rot 180:sc= 0.15 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -119:sc= -0.0399 (180deg=-1.25) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.188 USER MOD Single : A 14 GLN : amide:sc= -1.04 K(o=-1,f=-5.4!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.826 0.010 -0.716 1.00 44.33 N ATOM 2 CA SER A 1 2.457 -0.287 -2.002 1.00 13.21 C ATOM 3 C SER A 1 3.155 -1.630 -1.961 1.00 4.22 C ATOM 4 O SER A 1 2.661 -2.569 -2.565 1.00 64.51 O ATOM 5 CB SER A 1 3.473 0.819 -2.384 1.00 50.13 C ATOM 6 OG SER A 1 4.430 0.964 -1.320 1.00 72.44 O ATOM 0 H3 SER A 1 1.353 0.935 -0.767 1.00 44.33 H new ATOM 0 HA SER A 1 1.672 -0.321 -2.758 1.00 13.21 H new ATOM 0 HB2 SER A 1 3.980 0.560 -3.313 1.00 50.13 H new ATOM 0 HB3 SER A 1 2.955 1.763 -2.556 1.00 50.13 H new ATOM 0 HG SER A 1 4.209 1.756 -0.787 1.00 72.44 H new ATOM 12 N ILE A 2 4.305 -1.727 -1.253 1.00 24.25 N ATOM 13 CA ILE A 2 5.044 -2.986 -1.164 1.00 61.31 C ATOM 14 C ILE A 2 5.417 -3.261 0.273 1.00 12.10 C ATOM 15 O ILE A 2 6.444 -3.875 0.516 1.00 34.31 O ATOM 16 CB ILE A 2 6.255 -2.985 -2.151 1.00 54.31 C ATOM 17 CG1 ILE A 2 7.144 -1.706 -2.057 1.00 44.31 C ATOM 18 CG2 ILE A 2 5.745 -3.140 -3.612 1.00 62.55 C ATOM 19 CD1 ILE A 2 7.779 -1.453 -0.664 1.00 12.31 C ATOM 0 H ILE A 2 4.729 -0.951 -0.744 1.00 24.25 H new ATOM 0 HA ILE A 2 4.412 -3.816 -1.481 1.00 61.31 H new ATOM 0 HB ILE A 2 6.881 -3.829 -1.861 1.00 54.31 H new ATOM 0 HG12 ILE A 2 7.942 -1.781 -2.796 1.00 44.31 H new ATOM 0 HG13 ILE A 2 6.539 -0.840 -2.327 1.00 44.31 H new ATOM 0 HG21 ILE A 2 6.594 -3.139 -4.296 1.00 62.55 H new ATOM 0 HG22 ILE A 2 5.202 -4.080 -3.710 1.00 62.55 H new ATOM 0 HG23 ILE A 2 5.081 -2.310 -3.856 1.00 62.55 H new ATOM 0 HD11 ILE A 2 8.378 -0.543 -0.697 1.00 12.31 H new ATOM 0 HD12 ILE A 2 6.991 -1.342 0.080 1.00 12.31 H new ATOM 0 HD13 ILE A 2 8.415 -2.297 -0.395 1.00 12.31 H new ATOM 31 N GLY A 3 4.581 -2.815 1.239 1.00 72.31 N ATOM 32 CA GLY A 3 4.887 -3.015 2.649 1.00 62.42 C ATOM 33 C GLY A 3 3.903 -3.996 3.228 1.00 14.31 C ATOM 34 O GLY A 3 2.901 -4.261 2.584 1.00 75.45 O ATOM 0 H GLY A 3 3.706 -2.323 1.059 1.00 72.31 H new ATOM 0 HA2 GLY A 3 5.904 -3.389 2.764 1.00 62.42 H new ATOM 0 HA3 GLY A 3 4.833 -2.067 3.184 1.00 62.42 H new ATOM 38 N ASP A 4 4.189 -4.513 4.448 1.00 72.11 N ATOM 39 CA ASP A 4 3.293 -5.438 5.133 1.00 51.31 C ATOM 40 C ASP A 4 2.921 -4.910 6.515 1.00 30.42 C ATOM 41 O ASP A 4 2.404 -5.649 7.354 1.00 43.33 O ATOM 42 CB ASP A 4 3.945 -6.815 5.257 1.00 23.45 C ATOM 43 CG ASP A 4 3.110 -7.911 4.624 1.00 44.23 C ATOM 44 OD1 ASP A 4 3.196 -8.083 3.390 1.00 73.44 O ATOM 45 OD2 ASP A 4 2.372 -8.596 5.362 1.00 44.12 O ATOM 0 H ASP A 4 5.039 -4.296 4.968 1.00 72.11 H new ATOM 0 HA ASP A 4 2.382 -5.529 4.541 1.00 51.31 H new ATOM 0 HB2 ASP A 4 4.927 -6.792 4.785 1.00 23.45 H new ATOM 0 HB3 ASP A 4 4.103 -7.045 6.311 1.00 23.45 H new ATOM 50 N SER A 5 3.188 -3.629 6.746 1.00 44.02 N ATOM 51 CA SER A 5 2.886 -3.004 8.028 1.00 4.12 C ATOM 52 C SER A 5 1.394 -3.085 8.334 1.00 30.42 C ATOM 53 O SER A 5 0.639 -3.748 7.625 1.00 74.25 O ATOM 54 CB SER A 5 3.339 -1.542 8.026 1.00 21.53 C ATOM 55 OG SER A 5 3.470 -1.047 9.348 1.00 71.43 O ATOM 0 H SER A 5 3.613 -3.003 6.062 1.00 44.02 H new ATOM 0 HA SER A 5 3.428 -3.544 8.804 1.00 4.12 H new ATOM 0 HB2 SER A 5 4.292 -1.454 7.505 1.00 21.53 H new ATOM 0 HB3 SER A 5 2.619 -0.936 7.477 1.00 21.53 H new ATOM 0 HG SER A 5 3.762 -0.112 9.320 1.00 71.43 H new ATOM 61 N GLY A 6 0.976 -2.405 9.398 1.00 62.52 N ATOM 62 CA GLY A 6 -0.424 -2.414 9.780 1.00 3.55 C ATOM 63 C GLY A 6 -1.158 -1.171 9.319 1.00 51.44 C ATOM 64 O GLY A 6 -2.314 -0.951 9.685 1.00 45.11 O ATOM 0 H GLY A 6 1.582 -1.849 10.001 1.00 62.52 H new ATOM 0 HA2 GLY A 6 -0.907 -3.295 9.358 1.00 3.55 H new ATOM 0 HA3 GLY A 6 -0.501 -2.497 10.864 1.00 3.55 H new ATOM 68 N LEU A 7 -0.545 -0.258 8.520 1.00 54.04 N ATOM 69 CA LEU A 7 -1.262 0.926 8.026 1.00 51.50 C ATOM 70 C LEU A 7 -1.586 0.631 6.582 1.00 25.21 C ATOM 71 O LEU A 7 -0.640 0.496 5.821 1.00 3.51 O ATOM 72 CB LEU A 7 -0.437 2.245 8.077 1.00 61.15 C ATOM 73 CG LEU A 7 -0.311 2.864 9.502 1.00 64.31 C ATOM 74 CD1 LEU A 7 0.584 2.001 10.433 1.00 10.00 C ATOM 75 CD2 LEU A 7 0.257 4.310 9.408 1.00 74.23 C ATOM 0 H LEU A 7 0.426 -0.325 8.214 1.00 54.04 H new ATOM 0 HA LEU A 7 -2.131 1.092 8.662 1.00 51.50 H new ATOM 0 HB2 LEU A 7 0.562 2.051 7.688 1.00 61.15 H new ATOM 0 HB3 LEU A 7 -0.901 2.976 7.415 1.00 61.15 H new ATOM 0 HG LEU A 7 -1.310 2.891 9.938 1.00 64.31 H new ATOM 0 HD11 LEU A 7 0.645 2.469 11.416 1.00 10.00 H new ATOM 0 HD12 LEU A 7 0.153 1.005 10.531 1.00 10.00 H new ATOM 0 HD13 LEU A 7 1.584 1.923 10.006 1.00 10.00 H new ATOM 0 HD21 LEU A 7 0.341 4.734 10.409 1.00 74.23 H new ATOM 0 HD22 LEU A 7 1.241 4.285 8.941 1.00 74.23 H new ATOM 0 HD23 LEU A 7 -0.413 4.926 8.809 1.00 74.23 H new ATOM 87 N ARG A 8 -2.871 0.518 6.167 1.00 15.42 N ATOM 88 CA ARG A 8 -3.138 0.169 4.776 1.00 62.04 C ATOM 89 C ARG A 8 -2.699 1.349 3.939 1.00 43.41 C ATOM 90 O ARG A 8 -2.763 2.460 4.442 1.00 51.33 O ATOM 91 CB ARG A 8 -4.612 -0.188 4.432 1.00 54.25 C ATOM 92 CG ARG A 8 -5.091 -1.570 4.971 1.00 34.15 C ATOM 93 CD ARG A 8 -5.268 -1.624 6.513 1.00 5.23 C ATOM 94 NE ARG A 8 -5.883 -2.894 6.919 1.00 21.22 N ATOM 95 CZ ARG A 8 -7.174 -3.157 6.850 1.00 23.43 C ATOM 96 NH1 ARG A 8 -8.067 -2.307 6.392 1.00 74.31 N ATOM 97 NH2 ARG A 8 -7.595 -4.334 7.259 1.00 42.52 N ATOM 0 H ARG A 8 -3.694 0.658 6.753 1.00 15.42 H new ATOM 0 HA ARG A 8 -2.587 -0.748 4.568 1.00 62.04 H new ATOM 0 HB2 ARG A 8 -5.263 0.589 4.834 1.00 54.25 H new ATOM 0 HB3 ARG A 8 -4.731 -0.175 3.349 1.00 54.25 H new ATOM 0 HG2 ARG A 8 -6.040 -1.823 4.498 1.00 34.15 H new ATOM 0 HG3 ARG A 8 -4.373 -2.333 4.672 1.00 34.15 H new ATOM 0 HD2 ARG A 8 -4.299 -1.511 7.000 1.00 5.23 H new ATOM 0 HD3 ARG A 8 -5.889 -0.791 6.842 1.00 5.23 H new ATOM 0 HE ARG A 8 -5.269 -3.624 7.280 1.00 21.22 H new ATOM 0 HH11 ARG A 8 -7.774 -1.386 6.065 1.00 74.31 H new ATOM 0 HH12 ARG A 8 -9.052 -2.569 6.363 1.00 74.31 H new ATOM 0 HH21 ARG A 8 -6.929 -5.017 7.619 1.00 42.52 H new ATOM 0 HH22 ARG A 8 -8.588 -4.563 7.217 1.00 42.52 H new ATOM 111 N GLU A 9 -2.253 1.152 2.676 1.00 61.05 N ATOM 112 CA GLU A 9 -1.848 2.303 1.873 1.00 21.10 C ATOM 113 C GLU A 9 -3.084 3.091 1.517 1.00 32.33 C ATOM 114 O GLU A 9 -3.062 4.306 1.635 1.00 71.35 O ATOM 115 CB GLU A 9 -1.143 1.978 0.528 1.00 13.24 C ATOM 116 CG GLU A 9 0.194 1.209 0.697 1.00 0.03 C ATOM 117 CD GLU A 9 0.866 0.961 -0.634 1.00 32.11 C ATOM 118 OE1 GLU A 9 0.510 1.614 -1.602 1.00 3.11 O ATOM 0 H GLU A 9 -2.170 0.245 2.217 1.00 61.05 H new ATOM 0 HA GLU A 9 -1.127 2.836 2.493 1.00 21.10 H new ATOM 0 HB2 GLU A 9 -1.817 1.387 -0.092 1.00 13.24 H new ATOM 0 HB3 GLU A 9 -0.952 2.909 -0.007 1.00 13.24 H new ATOM 0 HG2 GLU A 9 0.863 1.779 1.342 1.00 0.03 H new ATOM 0 HG3 GLU A 9 0.006 0.257 1.193 1.00 0.03 H new ATOM 125 N SER A 10 -4.154 2.393 1.069 1.00 74.55 N ATOM 126 CA SER A 10 -5.360 3.064 0.595 1.00 45.45 C ATOM 127 C SER A 10 -6.565 2.450 1.267 1.00 63.31 C ATOM 128 O SER A 10 -6.435 1.407 1.887 1.00 54.13 O ATOM 129 CB SER A 10 -5.454 2.967 -0.952 1.00 35.01 C ATOM 130 OG SER A 10 -5.480 1.609 -1.422 1.00 61.52 O ATOM 0 H SER A 10 -4.195 1.375 1.031 1.00 74.55 H new ATOM 0 HA SER A 10 -5.324 4.122 0.853 1.00 45.45 H new ATOM 0 HB2 SER A 10 -6.353 3.481 -1.290 1.00 35.01 H new ATOM 0 HB3 SER A 10 -4.604 3.485 -1.397 1.00 35.01 H new ATOM 0 HG SER A 10 -5.541 1.602 -2.400 1.00 61.52 H new ATOM 136 N MET A 11 -7.743 3.104 1.163 1.00 24.34 N ATOM 137 CA MET A 11 -8.927 2.605 1.856 1.00 1.23 C ATOM 138 C MET A 11 -9.397 1.309 1.232 1.00 2.34 C ATOM 139 O MET A 11 -9.832 0.436 1.966 1.00 1.03 O ATOM 140 CB MET A 11 -10.082 3.645 1.809 1.00 44.22 C ATOM 141 CG MET A 11 -9.748 4.989 2.521 1.00 52.22 C ATOM 142 SD MET A 11 -9.969 4.913 4.334 1.00 25.42 S ATOM 143 CE MET A 11 -8.388 4.286 4.987 1.00 11.40 C ATOM 0 H MET A 11 -7.888 3.955 0.619 1.00 24.34 H new ATOM 0 HA MET A 11 -8.652 2.430 2.896 1.00 1.23 H new ATOM 0 HB2 MET A 11 -10.333 3.849 0.768 1.00 44.22 H new ATOM 0 HB3 MET A 11 -10.968 3.211 2.271 1.00 44.22 H new ATOM 0 HG2 MET A 11 -8.718 5.265 2.298 1.00 52.22 H new ATOM 0 HG3 MET A 11 -10.384 5.776 2.116 1.00 52.22 H new ATOM 0 HE1 MET A 11 -8.558 3.344 5.508 1.00 11.40 H new ATOM 0 HE2 MET A 11 -7.692 4.125 4.163 1.00 11.40 H new ATOM 0 HE3 MET A 11 -7.967 5.014 5.681 1.00 11.40 H new ATOM 153 N SER A 12 -9.339 1.166 -0.113 1.00 21.12 N ATOM 154 CA SER A 12 -9.916 -0.016 -0.754 1.00 32.22 C ATOM 155 C SER A 12 -8.979 -1.204 -0.730 1.00 4.51 C ATOM 156 O SER A 12 -9.400 -2.270 -0.308 1.00 44.13 O ATOM 157 CB SER A 12 -10.323 0.306 -2.218 1.00 42.44 C ATOM 158 OG SER A 12 -11.092 -0.759 -2.804 1.00 0.42 O ATOM 0 H SER A 12 -8.910 1.837 -0.750 1.00 21.12 H new ATOM 0 HA SER A 12 -10.801 -0.287 -0.179 1.00 32.22 H new ATOM 0 HB2 SER A 12 -10.904 1.228 -2.240 1.00 42.44 H new ATOM 0 HB3 SER A 12 -9.427 0.479 -2.815 1.00 42.44 H new ATOM 0 HG SER A 12 -11.332 -0.521 -3.724 1.00 0.42 H new ATOM 164 N SER A 13 -7.716 -1.067 -1.199 1.00 1.02 N ATOM 165 CA SER A 13 -6.856 -2.246 -1.341 1.00 1.34 C ATOM 166 C SER A 13 -6.426 -2.799 -0.001 1.00 52.14 C ATOM 167 O SER A 13 -6.766 -2.210 1.013 1.00 41.34 O ATOM 168 CB SER A 13 -5.599 -1.934 -2.192 1.00 51.41 C ATOM 169 OG SER A 13 -4.866 -3.146 -2.443 1.00 63.02 O ATOM 0 H SER A 13 -7.290 -0.182 -1.474 1.00 1.02 H new ATOM 0 HA SER A 13 -7.455 -2.999 -1.852 1.00 1.34 H new ATOM 0 HB2 SER A 13 -5.893 -1.474 -3.136 1.00 51.41 H new ATOM 0 HB3 SER A 13 -4.965 -1.216 -1.671 1.00 51.41 H new ATOM 0 HG SER A 13 -4.074 -2.943 -2.983 1.00 63.02 H new ATOM 175 N GLN A 14 -5.673 -3.928 0.000 1.00 64.12 N ATOM 176 CA GLN A 14 -5.190 -4.536 1.239 1.00 5.32 C ATOM 177 C GLN A 14 -3.677 -4.600 1.207 1.00 15.25 C ATOM 178 O GLN A 14 -3.114 -5.642 1.500 1.00 34.50 O ATOM 179 CB GLN A 14 -5.860 -5.919 1.494 1.00 12.40 C ATOM 180 CG GLN A 14 -5.639 -6.987 0.381 1.00 53.31 C ATOM 181 CD GLN A 14 -6.553 -6.863 -0.817 1.00 75.32 C ATOM 182 OE1 GLN A 14 -7.184 -5.834 -0.998 1.00 20.35 O ATOM 183 NE2 GLN A 14 -6.643 -7.915 -1.662 1.00 41.54 N ATOM 0 H GLN A 14 -5.395 -4.425 -0.846 1.00 64.12 H new ATOM 0 HA GLN A 14 -5.477 -3.916 2.088 1.00 5.32 H new ATOM 0 HB2 GLN A 14 -5.483 -6.318 2.436 1.00 12.40 H new ATOM 0 HB3 GLN A 14 -6.932 -5.766 1.619 1.00 12.40 H new ATOM 0 HG2 GLN A 14 -4.606 -6.924 0.039 1.00 53.31 H new ATOM 0 HG3 GLN A 14 -5.770 -7.977 0.818 1.00 53.31 H new ATOM 0 HE21 GLN A 14 -6.102 -8.761 -1.482 1.00 41.54 H new ATOM 0 HE22 GLN A 14 -7.252 -7.862 -2.479 1.00 41.54 H new ATOM 192 N THR A 15 -3.011 -3.470 0.866 1.00 32.11 N ATOM 193 CA THR A 15 -1.547 -3.415 0.853 1.00 40.41 C ATOM 194 C THR A 15 -1.113 -2.372 1.856 1.00 53.11 C ATOM 195 O THR A 15 -1.991 -1.689 2.357 1.00 34.54 O ATOM 196 CB THR A 15 -0.983 -3.168 -0.572 1.00 24.44 C ATOM 197 OG1 THR A 15 0.454 -3.221 -0.488 1.00 12.52 O ATOM 198 CG2 THR A 15 -1.434 -1.813 -1.182 1.00 54.42 C ATOM 0 H THR A 15 -3.468 -2.598 0.600 1.00 32.11 H new ATOM 0 HA THR A 15 -1.133 -4.380 1.144 1.00 40.41 H new ATOM 0 HB THR A 15 -1.375 -3.938 -1.236 1.00 24.44 H new ATOM 0 HG1 THR A 15 0.842 -2.960 -1.349 1.00 12.52 H new ATOM 0 HG21 THR A 15 -1.006 -1.702 -2.178 1.00 54.42 H new ATOM 0 HG22 THR A 15 -2.522 -1.789 -1.250 1.00 54.42 H new ATOM 0 HG23 THR A 15 -1.092 -0.996 -0.547 1.00 54.42 H new ATOM 206 N TYR A 16 0.198 -2.244 2.178 1.00 40.13 N ATOM 207 CA TYR A 16 0.621 -1.369 3.276 1.00 51.24 C ATOM 208 C TYR A 16 1.875 -0.615 2.891 1.00 71.42 C ATOM 209 O TYR A 16 2.547 -1.059 1.975 1.00 11.53 O ATOM 210 CB TYR A 16 0.890 -2.216 4.547 1.00 42.21 C ATOM 211 CG TYR A 16 -0.275 -3.168 4.863 1.00 33.10 C ATOM 212 CD1 TYR A 16 -0.438 -4.356 4.140 1.00 12.41 C ATOM 213 CD2 TYR A 16 -1.178 -2.879 5.889 1.00 34.50 C ATOM 214 CE1 TYR A 16 -1.494 -5.224 4.424 1.00 32.34 C ATOM 215 CE2 TYR A 16 -2.186 -3.786 6.230 1.00 31.14 C ATOM 216 CZ TYR A 16 -2.366 -4.953 5.483 1.00 53.24 C ATOM 217 OH TYR A 16 -3.394 -5.855 5.773 1.00 0.14 O ATOM 0 H TYR A 16 0.958 -2.728 1.700 1.00 40.13 H new ATOM 0 HA TYR A 16 -0.174 -0.651 3.481 1.00 51.24 H new ATOM 0 HB2 TYR A 16 1.804 -2.794 4.410 1.00 42.21 H new ATOM 0 HB3 TYR A 16 1.057 -1.553 5.396 1.00 42.21 H new ATOM 0 HD1 TYR A 16 0.261 -4.603 3.354 1.00 12.41 H new ATOM 0 HD2 TYR A 16 -1.097 -1.945 6.425 1.00 34.50 H new ATOM 0 HE1 TYR A 16 -1.638 -6.109 3.823 1.00 32.34 H new ATOM 0 HE2 TYR A 16 -2.828 -3.584 7.074 1.00 31.14 H new ATOM 0 HH TYR A 16 -3.912 -5.526 6.537 1.00 0.14 H new ATOM 227 N TRP A 17 2.205 0.516 3.563 1.00 72.05 N ATOM 228 CA TRP A 17 3.445 1.233 3.249 1.00 72.34 C ATOM 229 C TRP A 17 4.583 0.548 3.976 1.00 53.21 C ATOM 230 O TRP A 17 4.298 -0.014 5.021 1.00 35.30 O ATOM 231 CB TRP A 17 3.380 2.719 3.704 1.00 54.14 C ATOM 232 CG TRP A 17 2.396 3.520 2.889 1.00 34.43 C ATOM 233 CD1 TRP A 17 1.254 4.081 3.320 1.00 4.20 C ATOM 234 CD2 TRP A 17 2.518 3.857 1.423 1.00 33.41 C ATOM 235 NE1 TRP A 17 0.670 4.704 2.330 1.00 2.02 N ATOM 236 CE2 TRP A 17 1.368 4.584 1.184 1.00 54.45 C ATOM 237 CE3 TRP A 17 3.447 3.606 0.413 1.00 44.40 C ATOM 238 CZ2 TRP A 17 1.055 5.075 -0.084 1.00 51.03 C ATOM 239 CZ3 TRP A 17 3.163 4.119 -0.859 1.00 24.13 C ATOM 240 CH2 TRP A 17 1.975 4.823 -1.109 1.00 32.31 C ATOM 0 H TRP A 17 1.642 0.934 4.303 1.00 72.05 H new ATOM 0 HA TRP A 17 3.594 1.218 2.169 1.00 72.34 H new ATOM 0 HB2 TRP A 17 3.099 2.763 4.756 1.00 54.14 H new ATOM 0 HB3 TRP A 17 4.370 3.167 3.619 1.00 54.14 H new ATOM 0 HD1 TRP A 17 0.876 4.026 4.330 1.00 4.20 H new ATOM 0 HE1 TRP A 17 -0.207 5.218 2.415 1.00 2.02 H new ATOM 0 HE3 TRP A 17 4.347 3.040 0.604 1.00 44.40 H new ATOM 0 HZ2 TRP A 17 0.144 5.625 -0.267 1.00 51.03 H new ATOM 0 HZ3 TRP A 17 3.871 3.970 -1.661 1.00 24.13 H new ATOM 0 HH2 TRP A 17 1.767 5.176 -2.108 1.00 32.31 H new ATOM 251 N PRO A 18 5.861 0.548 3.510 1.00 1.22 N ATOM 252 CA PRO A 18 6.914 -0.116 4.266 1.00 61.44 C ATOM 253 C PRO A 18 7.344 0.746 5.422 1.00 13.32 C ATOM 254 O PRO A 18 6.751 1.779 5.687 1.00 2.30 O ATOM 255 CB PRO A 18 8.017 -0.189 3.183 1.00 3.20 C ATOM 256 CG PRO A 18 7.789 1.100 2.361 1.00 74.11 C ATOM 257 CD PRO A 18 6.248 1.191 2.261 1.00 12.11 C ATOM 0 HA PRO A 18 6.645 -1.076 4.707 1.00 61.44 H new ATOM 0 HB2 PRO A 18 9.013 -0.215 3.624 1.00 3.20 H new ATOM 0 HB3 PRO A 18 7.918 -1.083 2.567 1.00 3.20 H new ATOM 0 HG2 PRO A 18 8.212 1.973 2.857 1.00 74.11 H new ATOM 0 HG3 PRO A 18 8.253 1.037 1.377 1.00 74.11 H new ATOM 0 HD2 PRO A 18 5.897 2.221 2.199 1.00 12.11 H new ATOM 0 HD3 PRO A 18 5.858 0.668 1.388 1.00 12.11 H new TER 265 PRO A 18