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=-0.00916 USER MOD Single : A 1 SER OG : rot -108:sc= 0.73 USER MOD Single : A 5 SER OG : rot 114:sc= 0.529 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= -0.107 USER MOD Single : A 14 GLN : amide:sc= -0.0322 K(o=-0.032,f=-2.5!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.963 0.019 -0.715 1.00 15.31 N ATOM 2 CA SER A 1 2.674 -0.210 -1.975 1.00 73.23 C ATOM 3 C SER A 1 3.434 -1.521 -1.952 1.00 31.31 C ATOM 4 O SER A 1 2.992 -2.466 -2.587 1.00 61.12 O ATOM 5 CB SER A 1 3.633 0.971 -2.284 1.00 30.20 C ATOM 6 OG SER A 1 4.559 1.176 -1.208 1.00 33.43 O ATOM 0 H3 SER A 1 1.453 0.924 -0.764 1.00 15.31 H new ATOM 0 HA SER A 1 1.930 -0.271 -2.769 1.00 73.23 H new ATOM 0 HB2 SER A 1 4.179 0.769 -3.205 1.00 30.20 H new ATOM 0 HB3 SER A 1 3.055 1.880 -2.449 1.00 30.20 H new ATOM 0 HG SER A 1 4.329 2.001 -0.731 1.00 33.43 H new ATOM 12 N ILE A 2 4.577 -1.591 -1.229 1.00 21.11 N ATOM 13 CA ILE A 2 5.353 -2.827 -1.134 1.00 53.40 C ATOM 14 C ILE A 2 5.686 -3.120 0.311 1.00 64.35 C ATOM 15 O ILE A 2 6.712 -3.726 0.574 1.00 4.34 O ATOM 16 CB ILE A 2 6.597 -2.772 -2.074 1.00 65.23 C ATOM 17 CG1 ILE A 2 7.448 -1.473 -1.921 1.00 2.31 C ATOM 18 CG2 ILE A 2 6.144 -2.907 -3.556 1.00 2.35 C ATOM 19 CD1 ILE A 2 8.022 -1.233 -0.500 1.00 33.24 C ATOM 0 H ILE A 2 4.971 -0.806 -0.710 1.00 21.11 H new ATOM 0 HA ILE A 2 4.756 -3.668 -1.487 1.00 53.40 H new ATOM 0 HB ILE A 2 7.234 -3.605 -1.778 1.00 65.23 H new ATOM 0 HG12 ILE A 2 8.275 -1.512 -2.630 1.00 2.31 H new ATOM 0 HG13 ILE A 2 6.832 -0.617 -2.198 1.00 2.31 H new ATOM 0 HG21 ILE A 2 7.017 -2.868 -4.208 1.00 2.35 H new ATOM 0 HG22 ILE A 2 5.630 -3.858 -3.694 1.00 2.35 H new ATOM 0 HG23 ILE A 2 5.468 -2.090 -3.806 1.00 2.35 H new ATOM 0 HD11 ILE A 2 8.598 -0.308 -0.492 1.00 33.24 H new ATOM 0 HD12 ILE A 2 7.203 -1.157 0.215 1.00 33.24 H new ATOM 0 HD13 ILE A 2 8.669 -2.066 -0.224 1.00 33.24 H new ATOM 31 N GLY A 3 4.818 -2.701 1.262 1.00 34.04 N ATOM 32 CA GLY A 3 5.089 -2.915 2.678 1.00 22.13 C ATOM 33 C GLY A 3 4.101 -3.912 3.223 1.00 41.52 C ATOM 34 O GLY A 3 3.102 -4.152 2.561 1.00 51.21 O ATOM 0 H GLY A 3 3.940 -2.221 1.065 1.00 34.04 H new ATOM 0 HA2 GLY A 3 6.107 -3.281 2.815 1.00 22.13 H new ATOM 0 HA3 GLY A 3 5.012 -1.974 3.222 1.00 22.13 H new ATOM 38 N ASP A 4 4.375 -4.472 4.427 1.00 61.13 N ATOM 39 CA ASP A 4 3.471 -5.419 5.069 1.00 12.31 C ATOM 40 C ASP A 4 3.066 -4.928 6.456 1.00 52.04 C ATOM 41 O ASP A 4 2.542 -5.691 7.267 1.00 73.44 O ATOM 42 CB ASP A 4 4.129 -6.795 5.174 1.00 64.21 C ATOM 43 CG ASP A 4 3.986 -7.604 3.900 1.00 74.31 C ATOM 44 OD1 ASP A 4 3.901 -6.992 2.815 1.00 11.11 O ATOM 45 OD2 ASP A 4 3.957 -8.850 3.988 1.00 51.12 O ATOM 0 H ASP A 4 5.220 -4.274 4.963 1.00 61.13 H new ATOM 0 HA ASP A 4 2.574 -5.500 4.455 1.00 12.31 H new ATOM 0 HB2 ASP A 4 5.187 -6.672 5.406 1.00 64.21 H new ATOM 0 HB3 ASP A 4 3.683 -7.345 6.002 1.00 64.21 H new ATOM 50 N SER A 5 3.313 -3.649 6.721 1.00 65.31 N ATOM 51 CA SER A 5 2.979 -3.058 8.011 1.00 2.41 C ATOM 52 C SER A 5 1.483 -3.167 8.287 1.00 13.15 C ATOM 53 O SER A 5 0.749 -3.816 7.544 1.00 35.31 O ATOM 54 CB SER A 5 3.411 -1.590 8.050 1.00 32.43 C ATOM 55 OG SER A 5 4.768 -1.448 7.669 1.00 2.32 O ATOM 0 H SER A 5 3.743 -3.003 6.059 1.00 65.31 H new ATOM 0 HA SER A 5 3.515 -3.608 8.785 1.00 2.41 H new ATOM 0 HB2 SER A 5 2.779 -1.004 7.383 1.00 32.43 H new ATOM 0 HB3 SER A 5 3.268 -1.192 9.055 1.00 32.43 H new ATOM 0 HG SER A 5 4.821 -0.952 6.826 1.00 2.32 H new ATOM 61 N GLY A 6 1.038 -2.526 9.364 1.00 54.31 N ATOM 62 CA GLY A 6 -0.369 -2.563 9.721 1.00 44.32 C ATOM 63 C GLY A 6 -1.117 -1.330 9.256 1.00 55.42 C ATOM 64 O GLY A 6 -2.288 -1.143 9.589 1.00 14.42 O ATOM 0 H GLY A 6 1.626 -1.982 9.995 1.00 54.31 H new ATOM 0 HA2 GLY A 6 -0.828 -3.449 9.284 1.00 44.32 H new ATOM 0 HA3 GLY A 6 -0.464 -2.655 10.803 1.00 44.32 H new ATOM 68 N LEU A 7 -0.483 -0.418 8.471 1.00 3.31 N ATOM 69 CA LEU A 7 -1.159 0.798 8.014 1.00 20.04 C ATOM 70 C LEU A 7 -1.461 0.590 6.546 1.00 44.10 C ATOM 71 O LEU A 7 -0.543 0.725 5.751 1.00 12.03 O ATOM 72 CB LEU A 7 -0.280 2.069 8.198 1.00 34.40 C ATOM 73 CG LEU A 7 -0.007 2.451 9.686 1.00 3.43 C ATOM 74 CD1 LEU A 7 1.041 1.518 10.358 1.00 42.50 C ATOM 75 CD2 LEU A 7 0.486 3.924 9.772 1.00 61.42 C ATOM 0 H LEU A 7 0.481 -0.511 8.152 1.00 3.31 H new ATOM 0 HA LEU A 7 -2.061 0.963 8.603 1.00 20.04 H new ATOM 0 HB2 LEU A 7 0.674 1.913 7.694 1.00 34.40 H new ATOM 0 HB3 LEU A 7 -0.768 2.909 7.703 1.00 34.40 H new ATOM 0 HG LEU A 7 -0.948 2.333 10.224 1.00 3.43 H new ATOM 0 HD11 LEU A 7 1.194 1.828 11.392 1.00 42.50 H new ATOM 0 HD12 LEU A 7 0.680 0.490 10.337 1.00 42.50 H new ATOM 0 HD13 LEU A 7 1.985 1.582 9.817 1.00 42.50 H new ATOM 0 HD21 LEU A 7 0.675 4.184 10.814 1.00 61.42 H new ATOM 0 HD22 LEU A 7 1.406 4.034 9.198 1.00 61.42 H new ATOM 0 HD23 LEU A 7 -0.277 4.587 9.365 1.00 61.42 H new ATOM 87 N ARG A 8 -2.712 0.248 6.149 1.00 21.03 N ATOM 88 CA ARG A 8 -2.968 -0.015 4.733 1.00 53.04 C ATOM 89 C ARG A 8 -2.605 1.200 3.913 1.00 71.12 C ATOM 90 O ARG A 8 -2.716 2.300 4.430 1.00 62.03 O ATOM 91 CB ARG A 8 -4.422 -0.463 4.414 1.00 71.42 C ATOM 92 CG ARG A 8 -4.686 -1.910 4.914 1.00 34.40 C ATOM 93 CD ARG A 8 -6.159 -2.372 4.734 1.00 22.31 C ATOM 94 NE ARG A 8 -7.075 -1.737 5.685 1.00 41.14 N ATOM 95 CZ ARG A 8 -8.347 -2.060 5.797 1.00 44.22 C ATOM 96 NH1 ARG A 8 -8.922 -2.963 5.036 1.00 24.35 N ATOM 97 NH2 ARG A 8 -9.074 -1.455 6.711 1.00 62.24 N ATOM 0 H ARG A 8 -3.519 0.154 6.766 1.00 21.03 H new ATOM 0 HA ARG A 8 -2.336 -0.862 4.466 1.00 53.04 H new ATOM 0 HB2 ARG A 8 -5.128 0.222 4.884 1.00 71.42 H new ATOM 0 HB3 ARG A 8 -4.594 -0.410 3.339 1.00 71.42 H new ATOM 0 HG2 ARG A 8 -4.031 -2.596 4.377 1.00 34.40 H new ATOM 0 HG3 ARG A 8 -4.420 -1.975 5.969 1.00 34.40 H new ATOM 0 HD2 ARG A 8 -6.484 -2.146 3.718 1.00 22.31 H new ATOM 0 HD3 ARG A 8 -6.212 -3.454 4.853 1.00 22.31 H new ATOM 0 HE ARG A 8 -6.708 -1.005 6.293 1.00 41.14 H new ATOM 0 HH11 ARG A 8 -8.380 -3.448 4.321 1.00 24.35 H new ATOM 0 HH12 ARG A 8 -9.911 -3.180 5.160 1.00 24.35 H new ATOM 0 HH21 ARG A 8 -8.651 -0.751 7.316 1.00 62.24 H new ATOM 0 HH22 ARG A 8 -10.061 -1.690 6.815 1.00 62.24 H new ATOM 111 N GLU A 9 -2.166 1.032 2.642 1.00 12.44 N ATOM 112 CA GLU A 9 -1.803 2.202 1.849 1.00 24.51 C ATOM 113 C GLU A 9 -3.070 2.950 1.514 1.00 23.24 C ATOM 114 O GLU A 9 -3.075 4.167 1.613 1.00 32.41 O ATOM 115 CB GLU A 9 -1.078 1.912 0.506 1.00 4.30 C ATOM 116 CG GLU A 9 0.272 1.164 0.671 1.00 35.11 C ATOM 117 CD GLU A 9 0.965 0.933 -0.653 1.00 51.11 C ATOM 118 OE1 GLU A 9 0.606 1.572 -1.629 1.00 43.12 O ATOM 0 H GLU A 9 -2.062 0.133 2.171 1.00 12.44 H new ATOM 0 HA GLU A 9 -1.098 2.761 2.465 1.00 24.51 H new ATOM 0 HB2 GLU A 9 -1.735 1.320 -0.130 1.00 4.30 H new ATOM 0 HB3 GLU A 9 -0.899 2.855 -0.011 1.00 4.30 H new ATOM 0 HG2 GLU A 9 0.926 1.740 1.326 1.00 35.11 H new ATOM 0 HG3 GLU A 9 0.096 0.205 1.159 1.00 35.11 H new ATOM 125 N SER A 10 -4.138 2.221 1.112 1.00 21.20 N ATOM 126 CA SER A 10 -5.384 2.862 0.700 1.00 41.51 C ATOM 127 C SER A 10 -6.561 2.126 1.296 1.00 61.02 C ATOM 128 O SER A 10 -6.400 0.996 1.730 1.00 60.44 O ATOM 129 CB SER A 10 -5.489 2.885 -0.848 1.00 55.13 C ATOM 130 OG SER A 10 -5.500 1.562 -1.405 1.00 62.41 O ATOM 0 H SER A 10 -4.151 1.202 1.068 1.00 21.20 H new ATOM 0 HA SER A 10 -5.391 3.890 1.062 1.00 41.51 H new ATOM 0 HB2 SER A 10 -6.398 3.410 -1.142 1.00 55.13 H new ATOM 0 HB3 SER A 10 -4.650 3.445 -1.260 1.00 55.13 H new ATOM 0 HG SER A 10 -5.569 1.619 -2.381 1.00 62.41 H new ATOM 136 N MET A 11 -7.754 2.762 1.325 1.00 21.11 N ATOM 137 CA MET A 11 -8.926 2.107 1.901 1.00 64.24 C ATOM 138 C MET A 11 -9.248 0.847 1.129 1.00 74.21 C ATOM 139 O MET A 11 -9.548 -0.163 1.746 1.00 33.32 O ATOM 140 CB MET A 11 -10.176 3.034 1.848 1.00 73.24 C ATOM 141 CG MET A 11 -10.093 4.219 2.848 1.00 22.20 C ATOM 142 SD MET A 11 -10.340 3.602 4.547 1.00 70.53 S ATOM 143 CE MET A 11 -10.517 5.171 5.452 1.00 52.22 C ATOM 0 H MET A 11 -7.919 3.702 0.964 1.00 21.11 H new ATOM 0 HA MET A 11 -8.690 1.874 2.939 1.00 64.24 H new ATOM 0 HB2 MET A 11 -10.289 3.426 0.837 1.00 73.24 H new ATOM 0 HB3 MET A 11 -11.068 2.445 2.063 1.00 73.24 H new ATOM 0 HG2 MET A 11 -9.124 4.710 2.766 1.00 22.20 H new ATOM 0 HG3 MET A 11 -10.850 4.965 2.607 1.00 22.20 H new ATOM 0 HE1 MET A 11 -10.675 4.965 6.511 1.00 52.22 H new ATOM 0 HE2 MET A 11 -9.612 5.766 5.330 1.00 52.22 H new ATOM 0 HE3 MET A 11 -11.370 5.724 5.059 1.00 52.22 H new ATOM 153 N SER A 12 -9.218 0.892 -0.222 1.00 11.13 N ATOM 154 CA SER A 12 -9.706 -0.245 -1.001 1.00 30.41 C ATOM 155 C SER A 12 -8.757 -1.423 -0.984 1.00 34.50 C ATOM 156 O SER A 12 -9.194 -2.524 -0.688 1.00 24.01 O ATOM 157 CB SER A 12 -9.980 0.164 -2.474 1.00 3.24 C ATOM 158 OG SER A 12 -10.528 -0.927 -3.236 1.00 51.22 O ATOM 0 H SER A 12 -8.872 1.679 -0.771 1.00 11.13 H new ATOM 0 HA SER A 12 -10.635 -0.555 -0.522 1.00 30.41 H new ATOM 0 HB2 SER A 12 -10.672 1.006 -2.495 1.00 3.24 H new ATOM 0 HB3 SER A 12 -9.052 0.501 -2.937 1.00 3.24 H new ATOM 0 HG SER A 12 -10.689 -0.634 -4.157 1.00 51.22 H new ATOM 164 N SER A 13 -7.461 -1.229 -1.324 1.00 70.13 N ATOM 165 CA SER A 13 -6.577 -2.380 -1.525 1.00 73.41 C ATOM 166 C SER A 13 -6.119 -2.997 -0.221 1.00 21.22 C ATOM 167 O SER A 13 -6.457 -2.480 0.832 1.00 4.32 O ATOM 168 CB SER A 13 -5.350 -1.995 -2.390 1.00 14.11 C ATOM 169 OG SER A 13 -4.609 -3.179 -2.735 1.00 43.21 O ATOM 0 H SER A 13 -7.024 -0.317 -1.459 1.00 70.13 H new ATOM 0 HA SER A 13 -7.165 -3.131 -2.053 1.00 73.41 H new ATOM 0 HB2 SER A 13 -5.677 -1.483 -3.295 1.00 14.11 H new ATOM 0 HB3 SER A 13 -4.711 -1.301 -1.844 1.00 14.11 H new ATOM 0 HG SER A 13 -3.835 -2.932 -3.283 1.00 43.21 H new ATOM 175 N GLN A 14 -5.343 -4.107 -0.305 1.00 24.53 N ATOM 176 CA GLN A 14 -4.843 -4.804 0.881 1.00 51.35 C ATOM 177 C GLN A 14 -3.327 -4.778 0.847 1.00 55.25 C ATOM 178 O GLN A 14 -2.708 -5.829 0.906 1.00 54.30 O ATOM 179 CB GLN A 14 -5.363 -6.271 0.872 1.00 72.14 C ATOM 180 CG GLN A 14 -6.909 -6.396 0.947 1.00 72.53 C ATOM 181 CD GLN A 14 -7.469 -6.191 2.337 1.00 33.52 C ATOM 182 OE1 GLN A 14 -6.793 -5.644 3.194 1.00 75.40 O ATOM 183 NE2 GLN A 14 -8.721 -6.633 2.591 1.00 74.42 N ATOM 0 H GLN A 14 -5.056 -4.530 -1.188 1.00 24.53 H new ATOM 0 HA GLN A 14 -5.194 -4.317 1.791 1.00 51.35 H new ATOM 0 HB2 GLN A 14 -5.013 -6.764 -0.035 1.00 72.14 H new ATOM 0 HB3 GLN A 14 -4.925 -6.806 1.715 1.00 72.14 H new ATOM 0 HG2 GLN A 14 -7.357 -5.666 0.273 1.00 72.53 H new ATOM 0 HG3 GLN A 14 -7.203 -7.383 0.588 1.00 72.53 H new ATOM 0 HE21 GLN A 14 -9.261 -7.086 1.854 1.00 74.42 H new ATOM 0 HE22 GLN A 14 -9.126 -6.513 3.520 1.00 74.42 H new ATOM 192 N THR A 15 -2.715 -3.575 0.759 1.00 72.51 N ATOM 193 CA THR A 15 -1.254 -3.460 0.784 1.00 54.14 C ATOM 194 C THR A 15 -0.885 -2.418 1.812 1.00 53.32 C ATOM 195 O THR A 15 -1.801 -1.775 2.295 1.00 1.22 O ATOM 196 CB THR A 15 -0.660 -3.143 -0.613 1.00 33.22 C ATOM 197 OG1 THR A 15 0.763 -3.004 -0.459 1.00 50.45 O ATOM 198 CG2 THR A 15 -1.265 -1.857 -1.230 1.00 45.25 C ATOM 0 H THR A 15 -3.209 -2.687 0.672 1.00 72.51 H new ATOM 0 HA THR A 15 -0.820 -4.420 1.063 1.00 54.14 H new ATOM 0 HB THR A 15 -0.903 -3.955 -1.298 1.00 33.22 H new ATOM 0 HG1 THR A 15 1.176 -2.873 -1.338 1.00 50.45 H new ATOM 0 HG21 THR A 15 -0.818 -1.677 -2.208 1.00 45.25 H new ATOM 0 HG22 THR A 15 -2.342 -1.979 -1.341 1.00 45.25 H new ATOM 0 HG23 THR A 15 -1.061 -1.009 -0.576 1.00 45.25 H new ATOM 206 N TYR A 16 0.412 -2.250 2.169 1.00 12.43 N ATOM 207 CA TYR A 16 0.778 -1.369 3.280 1.00 65.41 C ATOM 208 C TYR A 16 2.023 -0.579 2.935 1.00 53.44 C ATOM 209 O TYR A 16 2.728 -0.989 2.027 1.00 14.22 O ATOM 210 CB TYR A 16 1.012 -2.223 4.553 1.00 5.11 C ATOM 211 CG TYR A 16 -0.168 -3.167 4.831 1.00 62.04 C ATOM 212 CD1 TYR A 16 -0.330 -4.340 4.086 1.00 73.43 C ATOM 213 CD2 TYR A 16 -1.092 -2.882 5.840 1.00 4.40 C ATOM 214 CE1 TYR A 16 -1.444 -5.163 4.280 1.00 24.44 C ATOM 215 CE2 TYR A 16 -2.155 -3.752 6.102 1.00 55.41 C ATOM 216 CZ TYR A 16 -2.368 -4.866 5.290 1.00 63.21 C ATOM 217 OH TYR A 16 -3.498 -5.663 5.503 1.00 63.32 O ATOM 0 H TYR A 16 1.199 -2.707 1.709 1.00 12.43 H new ATOM 0 HA TYR A 16 -0.032 -0.663 3.465 1.00 65.41 H new ATOM 0 HB2 TYR A 16 1.925 -2.807 4.436 1.00 5.11 H new ATOM 0 HB3 TYR A 16 1.161 -1.566 5.410 1.00 5.11 H new ATOM 0 HD1 TYR A 16 0.414 -4.613 3.352 1.00 73.43 H new ATOM 0 HD2 TYR A 16 -0.984 -1.980 6.424 1.00 4.40 H new ATOM 0 HE1 TYR A 16 -1.592 -6.028 3.651 1.00 24.44 H new ATOM 0 HE2 TYR A 16 -2.814 -3.561 6.936 1.00 55.41 H new ATOM 0 HH TYR A 16 -4.020 -5.299 6.248 1.00 63.32 H new ATOM 227 N TRP A 17 2.307 0.547 3.634 1.00 73.22 N ATOM 228 CA TRP A 17 3.539 1.297 3.370 1.00 30.45 C ATOM 229 C TRP A 17 4.666 0.613 4.116 1.00 54.52 C ATOM 230 O TRP A 17 4.362 0.022 5.141 1.00 1.23 O ATOM 231 CB TRP A 17 3.420 2.772 3.849 1.00 33.23 C ATOM 232 CG TRP A 17 2.435 3.551 3.014 1.00 23.43 C ATOM 233 CD1 TRP A 17 1.231 4.015 3.391 1.00 12.20 C ATOM 234 CD2 TRP A 17 2.628 3.968 1.576 1.00 34.41 C ATOM 235 NE1 TRP A 17 0.665 4.634 2.384 1.00 53.52 N ATOM 236 CE2 TRP A 17 1.434 4.597 1.280 1.00 20.54 C ATOM 237 CE3 TRP A 17 3.646 3.853 0.633 1.00 15.23 C ATOM 238 CZ2 TRP A 17 1.152 5.079 0.002 1.00 53.20 C ATOM 239 CZ3 TRP A 17 3.376 4.319 -0.661 1.00 54.51 C ATOM 240 CH2 TRP A 17 2.143 4.913 -0.974 1.00 13.52 C ATOM 0 H TRP A 17 1.712 0.940 4.363 1.00 73.22 H new ATOM 0 HA TRP A 17 3.728 1.313 2.297 1.00 30.45 H new ATOM 0 HB2 TRP A 17 3.108 2.792 4.893 1.00 33.23 H new ATOM 0 HB3 TRP A 17 4.398 3.251 3.800 1.00 33.23 H new ATOM 0 HD1 TRP A 17 0.797 3.896 4.373 1.00 12.20 H new ATOM 0 HE1 TRP A 17 -0.247 5.088 2.431 1.00 53.52 H new ATOM 0 HE3 TRP A 17 4.603 3.423 0.888 1.00 15.23 H new ATOM 0 HZ2 TRP A 17 0.211 5.559 -0.225 1.00 53.20 H new ATOM 0 HZ3 TRP A 17 4.128 4.220 -1.429 1.00 54.51 H new ATOM 0 HH2 TRP A 17 1.956 5.247 -1.984 1.00 13.52 H new ATOM 251 N PRO A 18 5.956 0.636 3.687 1.00 4.14 N ATOM 252 CA PRO A 18 6.995 -0.040 4.454 1.00 40.53 C ATOM 253 C PRO A 18 7.383 0.796 5.645 1.00 44.14 C ATOM 254 O PRO A 18 6.781 1.822 5.916 1.00 51.51 O ATOM 255 CB PRO A 18 8.127 -0.073 3.401 1.00 10.22 C ATOM 256 CG PRO A 18 7.909 1.237 2.613 1.00 61.24 C ATOM 257 CD PRO A 18 6.371 1.317 2.469 1.00 22.12 C ATOM 0 HA PRO A 18 6.725 -1.014 4.861 1.00 40.53 H new ATOM 0 HB2 PRO A 18 9.111 -0.104 3.868 1.00 10.22 H new ATOM 0 HB3 PRO A 18 8.053 -0.949 2.756 1.00 10.22 H new ATOM 0 HG2 PRO A 18 8.308 2.099 3.148 1.00 61.24 H new ATOM 0 HG3 PRO A 18 8.403 1.208 1.642 1.00 61.24 H new ATOM 0 HD2 PRO A 18 6.011 2.345 2.426 1.00 22.12 H new ATOM 0 HD3 PRO A 18 6.012 0.815 1.570 1.00 22.12 H new TER 265 PRO A 18