USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 256 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 Single : A 15 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 16 LYS NZ :NH3+ 157:sc=-0.00758 (180deg=-0.227) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 22 GLN : amide:sc= -0.0999 X(o=-0.1,f=-0.6) USER MOD Single : A 29 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0198) USER MOD Single : A 32 SER OG : rot -88:sc= 0.53 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -25.102 -0.029 -5.375 1.00 12.12 N ATOM 9 CA ILE A 2 -24.308 0.098 -4.165 1.00 22.44 C ATOM 10 C ILE A 2 -22.959 -0.596 -4.368 1.00 22.53 C ATOM 11 O ILE A 2 -22.314 -1.001 -3.403 1.00 72.41 O ATOM 12 CB ILE A 2 -25.089 -0.419 -2.955 1.00 33.34 C ATOM 13 CG1 ILE A 2 -25.230 -1.941 -3.003 1.00 70.32 C ATOM 14 CG2 ILE A 2 -26.445 0.280 -2.839 1.00 5.20 C ATOM 15 CD1 ILE A 2 -25.664 -2.495 -1.644 1.00 54.03 C ATOM 0 HA ILE A 2 -24.098 1.147 -3.956 1.00 22.44 H new ATOM 0 HB ILE A 2 -24.524 -0.177 -2.055 1.00 33.34 H new ATOM 0 HG12 ILE A 2 -25.961 -2.218 -3.763 1.00 70.32 H new ATOM 0 HG13 ILE A 2 -24.280 -2.389 -3.296 1.00 70.32 H new ATOM 0 HG21 ILE A 2 -26.980 -0.106 -1.971 1.00 5.20 H new ATOM 0 HG22 ILE A 2 -26.292 1.353 -2.724 1.00 5.20 H new ATOM 0 HG23 ILE A 2 -27.030 0.091 -3.739 1.00 5.20 H new ATOM 0 HD11 ILE A 2 -25.757 -3.579 -1.706 1.00 54.03 H new ATOM 0 HD12 ILE A 2 -24.919 -2.237 -0.891 1.00 54.03 H new ATOM 0 HD13 ILE A 2 -26.626 -2.064 -1.366 1.00 54.03 H new ATOM 27 N GLY A 3 -22.575 -0.713 -5.631 1.00 62.32 N ATOM 28 CA GLY A 3 -21.317 -1.351 -5.974 1.00 55.12 C ATOM 29 C GLY A 3 -20.129 -0.479 -5.561 1.00 20.15 C ATOM 30 O GLY A 3 -19.046 -0.991 -5.280 1.00 42.31 O ATOM 0 H GLY A 3 -23.114 -0.376 -6.429 1.00 62.32 H new ATOM 0 HA2 GLY A 3 -21.250 -2.320 -5.480 1.00 55.12 H new ATOM 0 HA3 GLY A 3 -21.280 -1.537 -7.047 1.00 55.12 H new ATOM 34 N ALA A 4 -20.373 0.823 -5.537 1.00 15.45 N ATOM 35 CA ALA A 4 -19.337 1.771 -5.162 1.00 33.43 C ATOM 36 C ALA A 4 -19.269 1.871 -3.637 1.00 42.13 C ATOM 37 O ALA A 4 -18.314 2.417 -3.089 1.00 13.23 O ATOM 38 CB ALA A 4 -19.618 3.122 -5.823 1.00 72.13 C ATOM 0 H ALA A 4 -21.272 1.244 -5.771 1.00 15.45 H new ATOM 0 HA ALA A 4 -18.362 1.432 -5.513 1.00 33.43 H new ATOM 0 HB1 ALA A 4 -18.841 3.833 -5.542 1.00 72.13 H new ATOM 0 HB2 ALA A 4 -19.626 3.002 -6.906 1.00 72.13 H new ATOM 0 HB3 ALA A 4 -20.588 3.494 -5.492 1.00 72.13 H new ATOM 44 N LEU A 5 -20.297 1.334 -2.995 1.00 74.15 N ATOM 45 CA LEU A 5 -20.366 1.354 -1.544 1.00 21.52 C ATOM 46 C LEU A 5 -19.321 0.393 -0.974 1.00 23.23 C ATOM 47 O LEU A 5 -18.620 0.728 -0.020 1.00 33.13 O ATOM 48 CB LEU A 5 -21.792 1.064 -1.072 1.00 44.31 C ATOM 49 CG LEU A 5 -22.183 1.656 0.284 1.00 61.02 C ATOM 50 CD1 LEU A 5 -22.401 3.167 0.181 1.00 54.32 C ATOM 51 CD2 LEU A 5 -23.404 0.939 0.863 1.00 23.01 C ATOM 0 H LEU A 5 -21.088 0.883 -3.453 1.00 74.15 H new ATOM 0 HA LEU A 5 -20.125 2.347 -1.165 1.00 21.52 H new ATOM 0 HB2 LEU A 5 -22.486 1.440 -1.824 1.00 44.31 H new ATOM 0 HB3 LEU A 5 -21.926 -0.017 -1.027 1.00 44.31 H new ATOM 0 HG LEU A 5 -21.357 1.497 0.977 1.00 61.02 H new ATOM 0 HD11 LEU A 5 -22.678 3.562 1.158 1.00 54.32 H new ATOM 0 HD12 LEU A 5 -21.481 3.645 -0.157 1.00 54.32 H new ATOM 0 HD13 LEU A 5 -23.199 3.372 -0.532 1.00 54.32 H new ATOM 0 HD21 LEU A 5 -23.661 1.379 1.827 1.00 23.01 H new ATOM 0 HD22 LEU A 5 -24.246 1.045 0.179 1.00 23.01 H new ATOM 0 HD23 LEU A 5 -23.176 -0.118 0.996 1.00 23.01 H new ATOM 63 N PHE A 6 -19.251 -0.782 -1.581 1.00 11.00 N ATOM 64 CA PHE A 6 -18.303 -1.793 -1.146 1.00 62.02 C ATOM 65 C PHE A 6 -16.923 -1.553 -1.759 1.00 31.12 C ATOM 66 O PHE A 6 -15.902 -1.842 -1.135 1.00 65.12 O ATOM 67 CB PHE A 6 -18.836 -3.143 -1.631 1.00 71.02 C ATOM 68 CG PHE A 6 -17.753 -4.208 -1.819 1.00 41.34 C ATOM 69 CD1 PHE A 6 -16.980 -4.203 -2.938 1.00 1.00 C ATOM 70 CD2 PHE A 6 -17.564 -5.161 -0.867 1.00 1.34 C ATOM 71 CE1 PHE A 6 -15.975 -5.191 -3.112 1.00 10.43 C ATOM 72 CE2 PHE A 6 -16.559 -6.149 -1.040 1.00 71.44 C ATOM 73 CZ PHE A 6 -15.786 -6.143 -2.159 1.00 10.31 C ATOM 0 H PHE A 6 -19.835 -1.057 -2.371 1.00 11.00 H new ATOM 0 HA PHE A 6 -18.198 -1.762 -0.062 1.00 62.02 H new ATOM 0 HB2 PHE A 6 -19.572 -3.510 -0.915 1.00 71.02 H new ATOM 0 HB3 PHE A 6 -19.357 -2.998 -2.578 1.00 71.02 H new ATOM 0 HD1 PHE A 6 -17.131 -3.447 -3.695 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -18.179 -5.166 0.021 1.00 1.34 H new ATOM 0 HE1 PHE A 6 -15.361 -5.187 -4.001 1.00 10.43 H new ATOM 0 HE2 PHE A 6 -16.408 -6.905 -0.283 1.00 71.44 H new ATOM 0 HZ PHE A 6 -15.022 -6.895 -2.291 1.00 10.31 H new ATOM 83 N LEU A 7 -16.934 -1.025 -2.975 1.00 41.21 N ATOM 84 CA LEU A 7 -15.696 -0.742 -3.679 1.00 34.34 C ATOM 85 C LEU A 7 -14.961 0.400 -2.972 1.00 40.23 C ATOM 86 O LEU A 7 -13.732 0.453 -2.985 1.00 24.43 O ATOM 87 CB LEU A 7 -15.971 -0.471 -5.160 1.00 41.10 C ATOM 88 CG LEU A 7 -14.742 -0.386 -6.066 1.00 41.15 C ATOM 89 CD1 LEU A 7 -15.110 -0.694 -7.520 1.00 10.24 C ATOM 90 CD2 LEU A 7 -14.050 0.971 -5.926 1.00 31.11 C ATOM 0 H LEU A 7 -17.781 -0.786 -3.490 1.00 41.21 H new ATOM 0 HA LEU A 7 -15.037 -1.610 -3.654 1.00 34.34 H new ATOM 0 HB2 LEU A 7 -16.623 -1.259 -5.538 1.00 41.10 H new ATOM 0 HB3 LEU A 7 -16.523 0.465 -5.241 1.00 41.10 H new ATOM 0 HG LEU A 7 -14.029 -1.146 -5.746 1.00 41.15 H new ATOM 0 HD11 LEU A 7 -14.218 -0.627 -8.143 1.00 10.24 H new ATOM 0 HD12 LEU A 7 -15.523 -1.701 -7.585 1.00 10.24 H new ATOM 0 HD13 LEU A 7 -15.851 0.026 -7.868 1.00 10.24 H new ATOM 0 HD21 LEU A 7 -13.179 1.005 -6.581 1.00 31.11 H new ATOM 0 HD22 LEU A 7 -14.744 1.764 -6.204 1.00 31.11 H new ATOM 0 HD23 LEU A 7 -13.733 1.113 -4.893 1.00 31.11 H new ATOM 102 N GLY A 8 -15.745 1.283 -2.372 1.00 73.11 N ATOM 103 CA GLY A 8 -15.185 2.420 -1.661 1.00 52.34 C ATOM 104 C GLY A 8 -14.580 1.987 -0.324 1.00 62.45 C ATOM 105 O GLY A 8 -13.534 2.492 0.082 1.00 65.51 O ATOM 0 H GLY A 8 -16.764 1.234 -2.363 1.00 73.11 H new ATOM 0 HA2 GLY A 8 -14.419 2.895 -2.274 1.00 52.34 H new ATOM 0 HA3 GLY A 8 -15.962 3.164 -1.488 1.00 52.34 H new ATOM 109 N PHE A 9 -15.263 1.055 0.324 1.00 63.25 N ATOM 110 CA PHE A 9 -14.807 0.546 1.607 1.00 33.54 C ATOM 111 C PHE A 9 -13.520 -0.263 1.449 1.00 72.15 C ATOM 112 O PHE A 9 -12.545 -0.033 2.163 1.00 50.21 O ATOM 113 CB PHE A 9 -15.909 -0.368 2.144 1.00 61.45 C ATOM 114 CG PHE A 9 -16.931 0.343 3.033 1.00 73.21 C ATOM 115 CD1 PHE A 9 -17.405 -0.272 4.149 1.00 0.23 C ATOM 116 CD2 PHE A 9 -17.364 1.590 2.707 1.00 32.43 C ATOM 117 CE1 PHE A 9 -18.353 0.389 4.975 1.00 71.14 C ATOM 118 CE2 PHE A 9 -18.313 2.251 3.533 1.00 53.35 C ATOM 119 CZ PHE A 9 -18.787 1.635 4.650 1.00 60.30 C ATOM 0 H PHE A 9 -16.130 0.638 -0.016 1.00 63.25 H new ATOM 0 HA PHE A 9 -14.602 1.375 2.284 1.00 33.54 H new ATOM 0 HB2 PHE A 9 -16.430 -0.824 1.302 1.00 61.45 H new ATOM 0 HB3 PHE A 9 -15.450 -1.178 2.712 1.00 61.45 H new ATOM 0 HD1 PHE A 9 -17.061 -1.263 4.407 1.00 0.23 H new ATOM 0 HD2 PHE A 9 -16.987 2.078 1.820 1.00 32.43 H new ATOM 0 HE1 PHE A 9 -18.729 -0.099 5.862 1.00 71.14 H new ATOM 0 HE2 PHE A 9 -18.658 3.241 3.274 1.00 53.35 H new ATOM 0 HZ PHE A 9 -19.508 2.136 5.278 1.00 60.30 H new ATOM 129 N LEU A 10 -13.556 -1.196 0.508 1.00 5.43 N ATOM 130 CA LEU A 10 -12.404 -2.043 0.247 1.00 24.04 C ATOM 131 C LEU A 10 -11.346 -1.237 -0.509 1.00 31.41 C ATOM 132 O LEU A 10 -10.150 -1.425 -0.298 1.00 54.41 O ATOM 133 CB LEU A 10 -12.832 -3.323 -0.471 1.00 50.30 C ATOM 134 CG LEU A 10 -11.928 -3.785 -1.616 1.00 35.32 C ATOM 135 CD1 LEU A 10 -10.617 -4.365 -1.079 1.00 74.31 C ATOM 136 CD2 LEU A 10 -12.659 -4.770 -2.529 1.00 61.31 C ATOM 0 H LEU A 10 -14.366 -1.384 -0.083 1.00 5.43 H new ATOM 0 HA LEU A 10 -11.949 -2.368 1.183 1.00 24.04 H new ATOM 0 HB2 LEU A 10 -12.892 -4.125 0.264 1.00 50.30 H new ATOM 0 HB3 LEU A 10 -13.837 -3.176 -0.865 1.00 50.30 H new ATOM 0 HG LEU A 10 -11.672 -2.915 -2.221 1.00 35.32 H new ATOM 0 HD11 LEU A 10 -9.993 -4.686 -1.913 1.00 74.31 H new ATOM 0 HD12 LEU A 10 -10.091 -3.603 -0.504 1.00 74.31 H new ATOM 0 HD13 LEU A 10 -10.833 -5.219 -0.438 1.00 74.31 H new ATOM 0 HD21 LEU A 10 -11.994 -5.082 -3.334 1.00 61.31 H new ATOM 0 HD22 LEU A 10 -12.965 -5.643 -1.952 1.00 61.31 H new ATOM 0 HD23 LEU A 10 -13.540 -4.288 -2.953 1.00 61.31 H new ATOM 148 N GLY A 11 -11.827 -0.357 -1.375 1.00 15.14 N ATOM 149 CA GLY A 11 -10.936 0.479 -2.164 1.00 63.10 C ATOM 150 C GLY A 11 -9.964 1.245 -1.266 1.00 22.24 C ATOM 151 O GLY A 11 -8.825 1.500 -1.654 1.00 54.34 O ATOM 0 H GLY A 11 -12.821 -0.204 -1.548 1.00 15.14 H new ATOM 0 HA2 GLY A 11 -10.377 -0.140 -2.866 1.00 63.10 H new ATOM 0 HA3 GLY A 11 -11.521 1.183 -2.756 1.00 63.10 H new ATOM 155 N ALA A 12 -10.450 1.594 -0.083 1.00 54.04 N ATOM 156 CA ALA A 12 -9.638 2.327 0.873 1.00 73.11 C ATOM 157 C ALA A 12 -8.358 1.539 1.158 1.00 15.13 C ATOM 158 O ALA A 12 -7.275 2.116 1.236 1.00 13.40 O ATOM 159 CB ALA A 12 -10.455 2.591 2.140 1.00 75.15 C ATOM 0 H ALA A 12 -11.396 1.382 0.235 1.00 54.04 H new ATOM 0 HA ALA A 12 -9.345 3.295 0.466 1.00 73.11 H new ATOM 0 HB1 ALA A 12 -9.846 3.141 2.858 1.00 75.15 H new ATOM 0 HB2 ALA A 12 -11.338 3.178 1.888 1.00 75.15 H new ATOM 0 HB3 ALA A 12 -10.764 1.642 2.578 1.00 75.15 H new ATOM 165 N ALA A 13 -8.525 0.233 1.304 1.00 3.45 N ATOM 166 CA ALA A 13 -7.396 -0.640 1.580 1.00 72.01 C ATOM 167 C ALA A 13 -6.514 -0.733 0.333 1.00 62.14 C ATOM 168 O ALA A 13 -5.296 -0.865 0.439 1.00 52.43 O ATOM 169 CB ALA A 13 -7.907 -2.007 2.036 1.00 41.12 C ATOM 0 H ALA A 13 -9.425 -0.242 1.236 1.00 3.45 H new ATOM 0 HA ALA A 13 -6.785 -0.235 2.387 1.00 72.01 H new ATOM 0 HB1 ALA A 13 -7.060 -2.661 2.243 1.00 41.12 H new ATOM 0 HB2 ALA A 13 -8.504 -1.889 2.940 1.00 41.12 H new ATOM 0 HB3 ALA A 13 -8.522 -2.446 1.250 1.00 41.12 H new ATOM 175 N GLY A 14 -7.163 -0.661 -0.820 1.00 4.43 N ATOM 176 CA GLY A 14 -6.454 -0.736 -2.085 1.00 53.04 C ATOM 177 C GLY A 14 -5.298 0.265 -2.125 1.00 32.13 C ATOM 178 O GLY A 14 -4.147 -0.116 -2.335 1.00 23.30 O ATOM 0 H GLY A 14 -8.174 -0.551 -0.904 1.00 4.43 H new ATOM 0 HA2 GLY A 14 -6.071 -1.746 -2.232 1.00 53.04 H new ATOM 0 HA3 GLY A 14 -7.143 -0.534 -2.905 1.00 53.04 H new ATOM 182 N SER A 15 -5.644 1.528 -1.921 1.00 21.52 N ATOM 183 CA SER A 15 -4.650 2.588 -1.932 1.00 11.32 C ATOM 184 C SER A 15 -3.519 2.253 -0.956 1.00 31.21 C ATOM 185 O SER A 15 -2.344 2.375 -1.298 1.00 73.41 O ATOM 186 CB SER A 15 -5.278 3.936 -1.573 1.00 32.44 C ATOM 187 OG SER A 15 -4.921 4.360 -0.261 1.00 30.11 O ATOM 0 H SER A 15 -6.599 1.841 -1.747 1.00 21.52 H new ATOM 0 HA SER A 15 -4.242 2.665 -2.940 1.00 11.32 H new ATOM 0 HB2 SER A 15 -4.960 4.688 -2.296 1.00 32.44 H new ATOM 0 HB3 SER A 15 -6.363 3.861 -1.647 1.00 32.44 H new ATOM 0 HG SER A 15 -5.341 5.225 -0.071 1.00 30.11 H new ATOM 193 N LYS A 16 -3.913 1.839 0.239 1.00 63.34 N ATOM 194 CA LYS A 16 -2.947 1.487 1.265 1.00 45.20 C ATOM 195 C LYS A 16 -1.954 0.471 0.698 1.00 65.24 C ATOM 196 O LYS A 16 -0.763 0.755 0.591 1.00 11.40 O ATOM 197 CB LYS A 16 -3.662 1.008 2.531 1.00 31.14 C ATOM 198 CG LYS A 16 -4.644 2.065 3.039 1.00 14.55 C ATOM 199 CD LYS A 16 -4.080 2.793 4.263 1.00 23.21 C ATOM 200 CE LYS A 16 -4.936 2.525 5.502 1.00 32.41 C ATOM 201 NZ LYS A 16 -4.967 1.078 5.808 1.00 21.02 N ATOM 0 H LYS A 16 -4.889 1.739 0.520 1.00 63.34 H new ATOM 0 HA LYS A 16 -2.371 2.363 1.563 1.00 45.20 H new ATOM 0 HB2 LYS A 16 -4.196 0.081 2.323 1.00 31.14 H new ATOM 0 HB3 LYS A 16 -2.928 0.786 3.306 1.00 31.14 H new ATOM 0 HG2 LYS A 16 -4.852 2.784 2.247 1.00 14.55 H new ATOM 0 HG3 LYS A 16 -5.592 1.592 3.297 1.00 14.55 H new ATOM 0 HD2 LYS A 16 -3.057 2.466 4.446 1.00 23.21 H new ATOM 0 HD3 LYS A 16 -4.042 3.865 4.068 1.00 23.21 H new ATOM 0 HE2 LYS A 16 -4.535 3.074 6.354 1.00 32.41 H new ATOM 0 HE3 LYS A 16 -5.950 2.889 5.336 1.00 32.41 H new ATOM 0 HZ1 LYS A 16 -5.197 0.941 6.813 1.00 21.02 H new ATOM 0 HZ2 LYS A 16 -5.689 0.614 5.221 1.00 21.02 H new ATOM 0 HZ3 LYS A 16 -4.036 0.660 5.606 1.00 21.02 H new ATOM 214 N LYS A 17 -2.482 -0.693 0.348 1.00 3.12 N ATOM 215 CA LYS A 17 -1.657 -1.753 -0.206 1.00 25.03 C ATOM 216 C LYS A 17 -1.863 -1.816 -1.720 1.00 25.54 C ATOM 217 O LYS A 17 -2.490 -2.746 -2.226 1.00 72.43 O ATOM 218 CB LYS A 17 -1.935 -3.078 0.508 1.00 33.13 C ATOM 219 CG LYS A 17 -1.188 -3.149 1.842 1.00 23.32 C ATOM 220 CD LYS A 17 -1.786 -2.173 2.858 1.00 21.12 C ATOM 221 CE LYS A 17 -1.986 -2.849 4.216 1.00 73.24 C ATOM 222 NZ LYS A 17 -0.709 -2.901 4.961 1.00 0.54 N ATOM 0 H LYS A 17 -3.471 -0.925 0.437 1.00 3.12 H new ATOM 0 HA LYS A 17 -0.601 -1.541 -0.036 1.00 25.03 H new ATOM 0 HB2 LYS A 17 -3.006 -3.185 0.681 1.00 33.13 H new ATOM 0 HB3 LYS A 17 -1.630 -3.909 -0.128 1.00 33.13 H new ATOM 0 HG2 LYS A 17 -1.236 -4.164 2.236 1.00 23.32 H new ATOM 0 HG3 LYS A 17 -0.135 -2.917 1.686 1.00 23.32 H new ATOM 0 HD2 LYS A 17 -1.128 -1.311 2.970 1.00 21.12 H new ATOM 0 HD3 LYS A 17 -2.741 -1.799 2.490 1.00 21.12 H new ATOM 0 HE2 LYS A 17 -2.730 -2.302 4.795 1.00 73.24 H new ATOM 0 HE3 LYS A 17 -2.372 -3.858 4.073 1.00 73.24 H new ATOM 0 HZ1 LYS A 17 -0.862 -3.363 5.880 1.00 0.54 H new ATOM 0 HZ2 LYS A 17 -0.010 -3.442 4.414 1.00 0.54 H new ATOM 0 HZ3 LYS A 17 -0.356 -1.935 5.113 1.00 0.54 H new ATOM 254 N LYS A 19 4.777 1.820 -2.747 1.00 22.20 N ATOM 255 CA LYS A 19 5.680 2.904 -2.400 1.00 74.12 C ATOM 256 C LYS A 19 6.643 3.151 -3.563 1.00 51.14 C ATOM 257 O LYS A 19 6.628 4.221 -4.171 1.00 4.43 O ATOM 258 CB LYS A 19 6.382 2.613 -1.072 1.00 22.12 C ATOM 259 CG LYS A 19 5.380 2.144 -0.014 1.00 52.04 C ATOM 260 CD LYS A 19 5.625 2.847 1.323 1.00 61.24 C ATOM 261 CE LYS A 19 6.437 1.960 2.268 1.00 71.14 C ATOM 262 NZ LYS A 19 7.484 2.754 2.951 1.00 43.24 N ATOM 0 HA LYS A 19 5.123 3.828 -2.244 1.00 74.12 H new ATOM 0 HB2 LYS A 19 7.145 1.849 -1.220 1.00 22.12 H new ATOM 0 HB3 LYS A 19 6.893 3.510 -0.722 1.00 22.12 H new ATOM 0 HG2 LYS A 19 4.365 2.346 -0.355 1.00 52.04 H new ATOM 0 HG3 LYS A 19 5.463 1.065 0.118 1.00 52.04 H new ATOM 0 HD2 LYS A 19 6.155 3.784 1.153 1.00 61.24 H new ATOM 0 HD3 LYS A 19 4.671 3.099 1.785 1.00 61.24 H new ATOM 0 HE2 LYS A 19 5.777 1.505 3.007 1.00 71.14 H new ATOM 0 HE3 LYS A 19 6.897 1.146 1.707 1.00 71.14 H new ATOM 0 HZ1 LYS A 19 8.026 2.137 3.589 1.00 43.24 H new ATOM 0 HZ2 LYS A 19 8.123 3.168 2.243 1.00 43.24 H new ATOM 0 HZ3 LYS A 19 7.038 3.515 3.502 1.00 43.24 H new ATOM 275 N ASN A 20 7.459 2.144 -3.839 1.00 61.11 N ATOM 276 CA ASN A 20 8.427 2.238 -4.918 1.00 51.34 C ATOM 277 C ASN A 20 7.741 2.802 -6.165 1.00 15.34 C ATOM 278 O ASN A 20 8.200 3.789 -6.736 1.00 14.35 O ATOM 279 CB ASN A 20 8.993 0.862 -5.272 1.00 50.02 C ATOM 280 CG ASN A 20 9.910 0.344 -4.162 1.00 3.22 C ATOM 281 OD1 ASN A 20 9.470 -0.173 -3.148 1.00 5.23 O ATOM 282 ND2 ASN A 20 11.206 0.510 -4.409 1.00 13.25 N ATOM 0 H ASN A 20 7.469 1.258 -3.333 1.00 61.11 H new ATOM 0 HA ASN A 20 9.238 2.887 -4.588 1.00 51.34 H new ATOM 0 HB2 ASN A 20 8.176 0.159 -5.431 1.00 50.02 H new ATOM 0 HB3 ASN A 20 9.548 0.923 -6.208 1.00 50.02 H new ATOM 0 HD21 ASN A 20 11.899 0.197 -3.729 1.00 13.25 H new ATOM 0 HD22 ASN A 20 11.507 0.951 -5.278 1.00 13.25 H new ATOM 289 N GLU A 21 6.654 2.150 -6.549 1.00 1.22 N ATOM 290 CA GLU A 21 5.901 2.574 -7.717 1.00 11.32 C ATOM 291 C GLU A 21 5.440 4.024 -7.553 1.00 72.25 C ATOM 292 O GLU A 21 5.259 4.735 -8.540 1.00 23.13 O ATOM 293 CB GLU A 21 4.712 1.645 -7.969 1.00 43.10 C ATOM 294 CG GLU A 21 4.180 1.810 -9.394 1.00 24.43 C ATOM 295 CD GLU A 21 2.742 1.297 -9.506 1.00 12.42 C ATOM 296 OE1 GLU A 21 2.487 0.110 -9.255 1.00 71.31 O ATOM 297 OE2 GLU A 21 1.875 2.182 -9.866 1.00 45.53 O ATOM 0 H GLU A 21 6.276 1.331 -6.072 1.00 1.22 H new ATOM 0 HA GLU A 21 6.554 2.518 -8.588 1.00 11.32 H new ATOM 0 HB2 GLU A 21 5.014 0.610 -7.807 1.00 43.10 H new ATOM 0 HB3 GLU A 21 3.919 1.861 -7.253 1.00 43.10 H new ATOM 0 HG2 GLU A 21 4.218 2.861 -9.681 1.00 24.43 H new ATOM 0 HG3 GLU A 21 4.819 1.266 -10.090 1.00 24.43 H new ATOM 305 N GLN A 22 5.264 4.418 -6.301 1.00 62.35 N ATOM 306 CA GLN A 22 4.828 5.769 -5.996 1.00 22.34 C ATOM 307 C GLN A 22 5.898 6.780 -6.415 1.00 30.31 C ATOM 308 O GLN A 22 5.577 7.886 -6.848 1.00 2.53 O ATOM 309 CB GLN A 22 4.489 5.914 -4.511 1.00 34.33 C ATOM 310 CG GLN A 22 3.521 7.076 -4.281 1.00 2.13 C ATOM 311 CD GLN A 22 4.007 7.977 -3.144 1.00 3.43 C ATOM 312 OE1 GLN A 22 5.184 8.266 -3.005 1.00 3.14 O ATOM 313 NE2 GLN A 22 3.037 8.404 -2.339 1.00 31.23 N ATOM 0 H GLN A 22 5.416 3.825 -5.485 1.00 62.35 H new ATOM 0 HA GLN A 22 3.920 5.973 -6.564 1.00 22.34 H new ATOM 0 HB2 GLN A 22 4.046 4.989 -4.143 1.00 34.33 H new ATOM 0 HB3 GLN A 22 5.403 6.079 -3.940 1.00 34.33 H new ATOM 0 HG2 GLN A 22 3.424 7.660 -5.196 1.00 2.13 H new ATOM 0 HG3 GLN A 22 2.531 6.688 -4.044 1.00 2.13 H new ATOM 0 HE21 GLN A 22 2.071 8.125 -2.511 1.00 31.23 H new ATOM 0 HE22 GLN A 22 3.259 9.011 -1.550 1.00 31.23 H new ATOM 322 N GLU A 23 7.148 6.363 -6.274 1.00 4.34 N ATOM 323 CA GLU A 23 8.266 7.218 -6.633 1.00 13.31 C ATOM 324 C GLU A 23 8.205 7.577 -8.118 1.00 62.13 C ATOM 325 O GLU A 23 8.638 8.657 -8.518 1.00 62.24 O ATOM 326 CB GLU A 23 9.599 6.552 -6.284 1.00 70.40 C ATOM 327 CG GLU A 23 9.788 6.462 -4.768 1.00 24.43 C ATOM 328 CD GLU A 23 11.034 7.232 -4.325 1.00 20.21 C ATOM 329 OE1 GLU A 23 12.126 7.009 -4.868 1.00 20.33 O ATOM 330 OE2 GLU A 23 10.838 8.089 -3.381 1.00 2.21 O ATOM 0 H GLU A 23 7.411 5.445 -5.916 1.00 4.34 H new ATOM 0 HA GLU A 23 8.194 8.139 -6.054 1.00 13.31 H new ATOM 0 HB2 GLU A 23 9.635 5.553 -6.718 1.00 70.40 H new ATOM 0 HB3 GLU A 23 10.419 7.120 -6.723 1.00 70.40 H new ATOM 0 HG2 GLU A 23 8.909 6.864 -4.264 1.00 24.43 H new ATOM 0 HG3 GLU A 23 9.877 5.417 -4.470 1.00 24.43 H new ATOM 338 N LEU A 24 7.663 6.652 -8.897 1.00 0.41 N ATOM 339 CA LEU A 24 7.539 6.857 -10.329 1.00 31.03 C ATOM 340 C LEU A 24 6.388 7.827 -10.603 1.00 34.20 C ATOM 341 O LEU A 24 6.453 8.625 -11.538 1.00 1.44 O ATOM 342 CB LEU A 24 7.399 5.516 -11.053 1.00 72.22 C ATOM 343 CG LEU A 24 7.692 5.531 -12.555 1.00 40.13 C ATOM 344 CD1 LEU A 24 6.486 6.046 -13.342 1.00 32.41 C ATOM 345 CD2 LEU A 24 8.960 6.330 -12.859 1.00 13.11 C ATOM 0 H LEU A 24 7.305 5.758 -8.562 1.00 0.41 H new ATOM 0 HA LEU A 24 8.444 7.315 -10.728 1.00 31.03 H new ATOM 0 HB2 LEU A 24 8.069 4.798 -10.579 1.00 72.22 H new ATOM 0 HB3 LEU A 24 6.383 5.150 -10.905 1.00 72.22 H new ATOM 0 HG LEU A 24 7.874 4.506 -12.878 1.00 40.13 H new ATOM 0 HD11 LEU A 24 6.720 6.047 -14.407 1.00 32.41 H new ATOM 0 HD12 LEU A 24 5.629 5.398 -13.159 1.00 32.41 H new ATOM 0 HD13 LEU A 24 6.249 7.061 -13.022 1.00 32.41 H new ATOM 0 HD21 LEU A 24 9.145 6.324 -13.933 1.00 13.11 H new ATOM 0 HD22 LEU A 24 8.833 7.357 -12.518 1.00 13.11 H new ATOM 0 HD23 LEU A 24 9.807 5.878 -12.343 1.00 13.11 H new ATOM 357 N LEU A 25 5.361 7.726 -9.773 1.00 43.22 N ATOM 358 CA LEU A 25 4.197 8.584 -9.914 1.00 12.03 C ATOM 359 C LEU A 25 4.552 9.998 -9.449 1.00 63.33 C ATOM 360 O LEU A 25 3.986 10.975 -9.937 1.00 14.21 O ATOM 361 CB LEU A 25 2.995 7.981 -9.185 1.00 51.03 C ATOM 362 CG LEU A 25 1.882 8.958 -8.805 1.00 4.25 C ATOM 363 CD1 LEU A 25 0.515 8.434 -9.252 1.00 1.23 C ATOM 364 CD2 LEU A 25 1.913 9.271 -7.307 1.00 43.33 C ATOM 0 H LEU A 25 5.310 7.063 -9.000 1.00 43.22 H new ATOM 0 HA LEU A 25 3.902 8.656 -10.961 1.00 12.03 H new ATOM 0 HB2 LEU A 25 2.567 7.201 -9.815 1.00 51.03 H new ATOM 0 HB3 LEU A 25 3.352 7.497 -8.276 1.00 51.03 H new ATOM 0 HG LEU A 25 2.057 9.895 -9.334 1.00 4.25 H new ATOM 0 HD11 LEU A 25 -0.259 9.148 -8.969 1.00 1.23 H new ATOM 0 HD12 LEU A 25 0.511 8.304 -10.334 1.00 1.23 H new ATOM 0 HD13 LEU A 25 0.318 7.476 -8.771 1.00 1.23 H new ATOM 0 HD21 LEU A 25 1.111 9.968 -7.064 1.00 43.33 H new ATOM 0 HD22 LEU A 25 1.777 8.350 -6.740 1.00 43.33 H new ATOM 0 HD23 LEU A 25 2.873 9.718 -7.049 1.00 43.33 H new ATOM 376 N GLU A 26 5.486 10.061 -8.513 1.00 54.13 N ATOM 377 CA GLU A 26 5.924 11.339 -7.977 1.00 30.53 C ATOM 378 C GLU A 26 6.430 12.241 -9.104 1.00 31.04 C ATOM 379 O GLU A 26 6.170 13.443 -9.106 1.00 21.55 O ATOM 380 CB GLU A 26 6.997 11.146 -6.904 1.00 72.14 C ATOM 381 CG GLU A 26 7.156 12.407 -6.053 1.00 64.21 C ATOM 382 CD GLU A 26 8.532 12.450 -5.385 1.00 60.44 C ATOM 383 OE1 GLU A 26 8.632 12.286 -4.160 1.00 72.02 O ATOM 384 OE2 GLU A 26 9.519 12.661 -6.187 1.00 53.31 O ATOM 0 H GLU A 26 5.952 9.248 -8.111 1.00 54.13 H new ATOM 0 HA GLU A 26 5.070 11.825 -7.505 1.00 30.53 H new ATOM 0 HB2 GLU A 26 6.730 10.304 -6.266 1.00 72.14 H new ATOM 0 HB3 GLU A 26 7.948 10.900 -7.376 1.00 72.14 H new ATOM 0 HG2 GLU A 26 7.024 13.290 -6.678 1.00 64.21 H new ATOM 0 HG3 GLU A 26 6.377 12.436 -5.291 1.00 64.21 H new ATOM 392 N LEU A 27 7.145 11.628 -10.035 1.00 40.32 N ATOM 393 CA LEU A 27 7.691 12.360 -11.165 1.00 3.33 C ATOM 394 C LEU A 27 6.545 12.831 -12.063 1.00 53.24 C ATOM 395 O LEU A 27 6.633 13.889 -12.684 1.00 31.43 O ATOM 396 CB LEU A 27 8.738 11.517 -11.895 1.00 32.40 C ATOM 397 CG LEU A 27 9.984 12.264 -12.377 1.00 62.53 C ATOM 398 CD1 LEU A 27 9.607 13.393 -13.338 1.00 31.32 C ATOM 399 CD2 LEU A 27 10.811 12.769 -11.194 1.00 30.43 C ATOM 0 H LEU A 27 7.359 10.631 -10.030 1.00 40.32 H new ATOM 0 HA LEU A 27 8.216 13.252 -10.823 1.00 3.33 H new ATOM 0 HB2 LEU A 27 9.055 10.713 -11.231 1.00 32.40 H new ATOM 0 HB3 LEU A 27 8.262 11.050 -12.757 1.00 32.40 H new ATOM 0 HG LEU A 27 10.610 11.565 -12.932 1.00 62.53 H new ATOM 0 HD11 LEU A 27 10.510 13.908 -13.666 1.00 31.32 H new ATOM 0 HD12 LEU A 27 9.092 12.977 -14.204 1.00 31.32 H new ATOM 0 HD13 LEU A 27 8.950 14.099 -12.830 1.00 31.32 H new ATOM 0 HD21 LEU A 27 11.691 13.296 -11.564 1.00 30.43 H new ATOM 0 HD22 LEU A 27 10.207 13.448 -10.592 1.00 30.43 H new ATOM 0 HD23 LEU A 27 11.125 11.923 -10.582 1.00 30.43 H new ATOM 411 N ASP A 28 5.497 12.023 -12.103 1.00 65.54 N ATOM 412 CA ASP A 28 4.335 12.343 -12.915 1.00 21.23 C ATOM 413 C ASP A 28 3.768 13.694 -12.475 1.00 31.40 C ATOM 414 O ASP A 28 3.471 14.548 -13.310 1.00 11.21 O ATOM 415 CB ASP A 28 3.236 11.292 -12.745 1.00 1.40 C ATOM 416 CG ASP A 28 2.461 10.953 -14.019 1.00 34.43 C ATOM 417 OD1 ASP A 28 1.731 11.794 -14.565 1.00 43.50 O ATOM 418 OD2 ASP A 28 2.632 9.753 -14.460 1.00 12.21 O ATOM 0 H ASP A 28 5.428 11.146 -11.586 1.00 65.54 H new ATOM 0 HA ASP A 28 4.650 12.369 -13.958 1.00 21.23 H new ATOM 0 HB2 ASP A 28 3.686 10.378 -12.358 1.00 1.40 H new ATOM 0 HB3 ASP A 28 2.531 11.644 -11.992 1.00 1.40 H new ATOM 424 N LYS A 29 3.634 13.846 -11.166 1.00 1.13 N ATOM 425 CA LYS A 29 3.108 15.079 -10.605 1.00 54.11 C ATOM 426 C LYS A 29 4.161 16.183 -10.733 1.00 44.24 C ATOM 427 O LYS A 29 3.821 17.359 -10.843 1.00 13.42 O ATOM 428 CB LYS A 29 2.626 14.853 -9.171 1.00 5.11 C ATOM 429 CG LYS A 29 3.803 14.581 -8.232 1.00 31.34 C ATOM 430 CD LYS A 29 3.448 14.946 -6.789 1.00 53.13 C ATOM 431 CE LYS A 29 4.572 15.755 -6.137 1.00 21.21 C ATOM 432 NZ LYS A 29 4.928 15.180 -4.821 1.00 50.34 N ATOM 0 H LYS A 29 3.881 13.135 -10.477 1.00 1.13 H new ATOM 0 HA LYS A 29 2.231 15.407 -11.163 1.00 54.11 H new ATOM 0 HB2 LYS A 29 2.076 15.729 -8.826 1.00 5.11 H new ATOM 0 HB3 LYS A 29 1.934 14.012 -9.145 1.00 5.11 H new ATOM 0 HG2 LYS A 29 4.081 13.529 -8.287 1.00 31.34 H new ATOM 0 HG3 LYS A 29 4.671 15.157 -8.554 1.00 31.34 H new ATOM 0 HD2 LYS A 29 2.523 15.523 -6.773 1.00 53.13 H new ATOM 0 HD3 LYS A 29 3.268 14.038 -6.214 1.00 53.13 H new ATOM 0 HE2 LYS A 29 5.447 15.761 -6.786 1.00 21.21 H new ATOM 0 HE3 LYS A 29 4.258 16.792 -6.015 1.00 21.21 H new ATOM 0 HZ1 LYS A 29 5.300 15.930 -4.204 1.00 50.34 H new ATOM 0 HZ2 LYS A 29 4.082 14.760 -4.385 1.00 50.34 H new ATOM 0 HZ3 LYS A 29 5.653 14.445 -4.948 1.00 50.34 H new ATOM 445 N TRP A 30 5.417 15.762 -10.713 1.00 54.30 N ATOM 446 CA TRP A 30 6.522 16.699 -10.826 1.00 5.04 C ATOM 447 C TRP A 30 6.567 17.207 -12.269 1.00 4.24 C ATOM 448 O TRP A 30 7.145 18.258 -12.543 1.00 44.35 O ATOM 449 CB TRP A 30 7.835 16.056 -10.376 1.00 40.15 C ATOM 450 CG TRP A 30 8.974 17.054 -10.157 1.00 4.11 C ATOM 451 CD1 TRP A 30 9.486 17.477 -8.994 1.00 13.45 C ATOM 452 CD2 TRP A 30 9.726 17.738 -11.181 1.00 31.33 C ATOM 453 NE1 TRP A 30 10.509 18.382 -9.192 1.00 30.54 N ATOM 454 CE2 TRP A 30 10.659 18.546 -10.564 1.00 73.52 C ATOM 455 CE3 TRP A 30 9.621 17.678 -12.582 1.00 3.12 C ATOM 456 CZ2 TRP A 30 11.559 19.355 -11.269 1.00 62.04 C ATOM 457 CZ3 TRP A 30 10.527 18.491 -13.272 1.00 12.25 C ATOM 458 CH2 TRP A 30 11.473 19.311 -12.666 1.00 42.32 C ATOM 0 H TRP A 30 5.694 14.785 -10.620 1.00 54.30 H new ATOM 0 HA TRP A 30 6.374 17.551 -10.163 1.00 5.04 H new ATOM 0 HB2 TRP A 30 7.661 15.510 -9.449 1.00 40.15 H new ATOM 0 HB3 TRP A 30 8.145 15.325 -11.123 1.00 40.15 H new ATOM 0 HD1 TRP A 30 9.142 17.151 -8.024 1.00 13.45 H new ATOM 0 HE1 TRP A 30 11.055 18.845 -8.465 1.00 30.54 H new ATOM 0 HE3 TRP A 30 8.898 17.054 -13.086 1.00 3.12 H new ATOM 0 HZ2 TRP A 30 12.280 19.979 -10.763 1.00 62.04 H new ATOM 0 HZ3 TRP A 30 10.489 18.481 -14.351 1.00 12.25 H new ATOM 0 HH2 TRP A 30 12.138 19.911 -13.270 1.00 42.32 H new ATOM 469 N ALA A 31 5.949 16.437 -13.152 1.00 41.52 N ATOM 470 CA ALA A 31 5.912 16.795 -14.560 1.00 65.21 C ATOM 471 C ALA A 31 5.360 18.214 -14.706 1.00 40.41 C ATOM 472 O ALA A 31 5.732 18.936 -15.630 1.00 23.11 O ATOM 473 CB ALA A 31 5.081 15.764 -15.326 1.00 75.44 C ATOM 0 H ALA A 31 5.470 15.567 -12.920 1.00 41.52 H new ATOM 0 HA ALA A 31 6.915 16.787 -14.986 1.00 65.21 H new ATOM 0 HB1 ALA A 31 5.053 16.032 -16.382 1.00 75.44 H new ATOM 0 HB2 ALA A 31 5.531 14.778 -15.214 1.00 75.44 H new ATOM 0 HB3 ALA A 31 4.066 15.747 -14.929 1.00 75.44 H new ATOM 479 N SER A 32 4.482 18.571 -13.781 1.00 11.32 N ATOM 480 CA SER A 32 3.875 19.892 -13.795 1.00 53.32 C ATOM 481 C SER A 32 4.962 20.966 -13.869 1.00 60.24 C ATOM 482 O SER A 32 4.753 22.026 -14.458 1.00 11.12 O ATOM 483 CB SER A 32 2.999 20.108 -12.560 1.00 2.14 C ATOM 484 OG SER A 32 3.773 20.240 -11.371 1.00 52.12 O ATOM 0 H SER A 32 4.176 17.969 -13.017 1.00 11.32 H new ATOM 0 HA SER A 32 3.238 19.967 -14.677 1.00 53.32 H new ATOM 0 HB2 SER A 32 2.392 21.003 -12.698 1.00 2.14 H new ATOM 0 HB3 SER A 32 2.311 19.270 -12.453 1.00 2.14 H new ATOM 0 HG SER A 32 3.930 19.354 -10.983 1.00 52.12 H new ATOM 490 N LEU A 33 6.099 20.656 -13.264 1.00 11.52 N ATOM 491 CA LEU A 33 7.219 21.581 -13.254 1.00 21.25 C ATOM 492 C LEU A 33 7.527 22.017 -14.687 1.00 21.11 C ATOM 493 O LEU A 33 7.601 23.211 -14.975 1.00 35.02 O ATOM 494 CB LEU A 33 8.416 20.967 -12.526 1.00 22.21 C ATOM 495 CG LEU A 33 9.588 21.910 -12.248 1.00 1.42 C ATOM 496 CD1 LEU A 33 9.983 22.681 -13.509 1.00 4.12 C ATOM 497 CD2 LEU A 33 9.273 22.845 -11.078 1.00 35.10 C ATOM 0 H LEU A 33 6.269 19.776 -12.777 1.00 11.52 H new ATOM 0 HA LEU A 33 6.964 22.481 -12.695 1.00 21.25 H new ATOM 0 HB2 LEU A 33 8.069 20.561 -11.576 1.00 22.21 H new ATOM 0 HB3 LEU A 33 8.783 20.127 -13.116 1.00 22.21 H new ATOM 0 HG LEU A 33 10.449 21.309 -11.957 1.00 1.42 H new ATOM 0 HD11 LEU A 33 10.818 23.344 -13.283 1.00 4.12 H new ATOM 0 HD12 LEU A 33 10.278 21.978 -14.288 1.00 4.12 H new ATOM 0 HD13 LEU A 33 9.135 23.271 -13.855 1.00 4.12 H new ATOM 0 HD21 LEU A 33 10.122 23.505 -10.901 1.00 35.10 H new ATOM 0 HD22 LEU A 33 8.393 23.442 -11.316 1.00 35.10 H new ATOM 0 HD23 LEU A 33 9.079 22.255 -10.182 1.00 35.10 H new ATOM 509 N TRP A 34 7.698 21.026 -15.549 1.00 73.25 N ATOM 510 CA TRP A 34 7.997 21.291 -16.946 1.00 11.13 C ATOM 511 C TRP A 34 6.966 22.294 -17.468 1.00 71.01 C ATOM 512 O TRP A 34 7.283 23.135 -18.308 1.00 4.14 O ATOM 513 CB TRP A 34 8.032 19.994 -17.756 1.00 51.12 C ATOM 514 CG TRP A 34 9.394 19.297 -17.757 1.00 42.31 C ATOM 515 CD1 TRP A 34 9.837 18.352 -16.917 1.00 3.42 C ATOM 516 CD2 TRP A 34 10.479 19.530 -18.679 1.00 32.01 C ATOM 517 NE1 TRP A 34 11.123 17.961 -17.229 1.00 44.54 N ATOM 518 CE2 TRP A 34 11.525 18.699 -18.334 1.00 34.51 C ATOM 519 CE3 TRP A 34 10.572 20.413 -19.769 1.00 52.13 C ATOM 520 CZ2 TRP A 34 12.741 18.670 -19.029 1.00 51.21 C ATOM 521 CZ3 TRP A 34 11.793 20.371 -20.452 1.00 12.02 C ATOM 522 CH2 TRP A 34 12.857 19.541 -20.117 1.00 71.43 C ATOM 0 H TRP A 34 7.635 20.037 -15.307 1.00 73.25 H new ATOM 0 HA TRP A 34 8.991 21.726 -17.051 1.00 11.13 H new ATOM 0 HB2 TRP A 34 7.285 19.308 -17.357 1.00 51.12 H new ATOM 0 HB3 TRP A 34 7.747 20.213 -18.785 1.00 51.12 H new ATOM 0 HD1 TRP A 34 9.260 17.947 -16.099 1.00 3.42 H new ATOM 0 HE1 TRP A 34 11.676 17.259 -16.738 1.00 44.54 H new ATOM 0 HE3 TRP A 34 9.766 21.071 -20.056 1.00 52.13 H new ATOM 0 HZ2 TRP A 34 13.546 18.010 -18.740 1.00 51.21 H new ATOM 0 HZ3 TRP A 34 11.917 21.030 -21.299 1.00 12.02 H new ATOM 0 HH2 TRP A 34 13.769 19.569 -20.695 1.00 71.43 H new