USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 152 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 Set 1.1: A 1 MET N :NH3+ -153:sc= -1.94 (180deg=-3.49!) USER MOD Set 1.2: A 5 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.000134) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 73:sc= 0.11 USER MOD Single : A 18 HIS : no HD1:sc= -0.342 K(o=-0.34,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.331 0.215 0.020 1.00 64.45 N ATOM 2 CA MET A 1 2.054 0.222 -1.247 1.00 42.40 C ATOM 3 C MET A 1 3.160 -0.828 -1.248 1.00 61.33 C ATOM 4 O MET A 1 4.324 -0.520 -1.505 1.00 4.55 O ATOM 5 CB MET A 1 2.650 1.607 -1.510 1.00 73.24 C ATOM 6 CG MET A 1 3.223 1.766 -2.909 1.00 72.43 C ATOM 7 SD MET A 1 4.568 2.964 -2.977 1.00 11.51 S ATOM 8 CE MET A 1 5.979 1.880 -3.180 1.00 75.41 C ATOM 0 H1 MET A 1 0.361 0.559 -0.132 1.00 64.45 H new ATOM 0 H2 MET A 1 1.300 -0.754 0.397 1.00 64.45 H new ATOM 0 H3 MET A 1 1.816 0.835 0.700 1.00 64.45 H new ATOM 0 HA MET A 1 1.348 -0.019 -2.041 1.00 42.40 H new ATOM 0 HB2 MET A 1 1.879 2.361 -1.354 1.00 73.24 H new ATOM 0 HB3 MET A 1 3.436 1.800 -0.780 1.00 73.24 H new ATOM 0 HG2 MET A 1 3.584 0.800 -3.261 1.00 72.43 H new ATOM 0 HG3 MET A 1 2.430 2.077 -3.589 1.00 72.43 H new ATOM 0 HE1 MET A 1 6.890 2.476 -3.238 1.00 75.41 H new ATOM 0 HE2 MET A 1 6.042 1.202 -2.329 1.00 75.41 H new ATOM 0 HE3 MET A 1 5.865 1.302 -4.097 1.00 75.41 H new ATOM 18 N THR A 2 2.789 -2.072 -0.960 1.00 22.01 N ATOM 19 CA THR A 2 3.750 -3.168 -0.926 1.00 54.33 C ATOM 20 C THR A 2 3.413 -4.226 -1.970 1.00 71.15 C ATOM 21 O THR A 2 4.296 -4.926 -2.464 1.00 62.13 O ATOM 22 CB THR A 2 3.797 -3.831 0.463 1.00 3.42 C ATOM 23 OG1 THR A 2 4.894 -4.749 0.531 1.00 72.05 O ATOM 24 CG2 THR A 2 2.497 -4.563 0.758 1.00 10.14 C ATOM 0 H THR A 2 1.830 -2.346 -0.747 1.00 22.01 H new ATOM 0 HA THR A 2 4.727 -2.739 -1.149 1.00 54.33 H new ATOM 0 HB THR A 2 3.932 -3.049 1.210 1.00 3.42 H new ATOM 0 HG1 THR A 2 4.918 -5.165 1.418 1.00 72.05 H new ATOM 0 HG21 THR A 2 2.554 -5.023 1.744 1.00 10.14 H new ATOM 0 HG22 THR A 2 1.668 -3.856 0.735 1.00 10.14 H new ATOM 0 HG23 THR A 2 2.336 -5.336 0.006 1.00 10.14 H new ATOM 32 N GLU A 3 2.130 -4.337 -2.302 1.00 44.43 N ATOM 33 CA GLU A 3 1.678 -5.311 -3.289 1.00 4.14 C ATOM 34 C GLU A 3 0.378 -4.857 -3.946 1.00 0.14 C ATOM 35 O GLU A 3 0.340 -4.575 -5.144 1.00 24.05 O ATOM 36 CB GLU A 3 1.481 -6.679 -2.633 1.00 71.31 C ATOM 37 CG GLU A 3 0.716 -7.665 -3.501 1.00 25.13 C ATOM 38 CD GLU A 3 0.678 -9.059 -2.905 1.00 3.01 C ATOM 39 OE1 GLU A 3 1.441 -9.316 -1.949 1.00 75.15 O ATOM 40 OE2 GLU A 3 -0.113 -9.892 -3.394 1.00 22.34 O ATOM 0 H GLU A 3 1.386 -3.765 -1.902 1.00 44.43 H new ATOM 0 HA GLU A 3 2.444 -5.392 -4.060 1.00 4.14 H new ATOM 0 HB2 GLU A 3 2.457 -7.101 -2.392 1.00 71.31 H new ATOM 0 HB3 GLU A 3 0.949 -6.548 -1.691 1.00 71.31 H new ATOM 0 HG2 GLU A 3 -0.304 -7.306 -3.641 1.00 25.13 H new ATOM 0 HG3 GLU A 3 1.177 -7.708 -4.488 1.00 25.13 H new ATOM 47 N TYR A 4 -0.686 -4.789 -3.153 1.00 62.41 N ATOM 48 CA TYR A 4 -1.989 -4.373 -3.657 1.00 51.10 C ATOM 49 C TYR A 4 -2.382 -3.012 -3.091 1.00 53.35 C ATOM 50 O TYR A 4 -3.204 -2.300 -3.669 1.00 14.33 O ATOM 51 CB TYR A 4 -3.053 -5.412 -3.300 1.00 71.45 C ATOM 52 CG TYR A 4 -2.890 -5.996 -1.915 1.00 45.41 C ATOM 53 CD1 TYR A 4 -3.090 -5.216 -0.783 1.00 53.41 C ATOM 54 CD2 TYR A 4 -2.535 -7.328 -1.738 1.00 50.53 C ATOM 55 CE1 TYR A 4 -2.941 -5.744 0.484 1.00 32.23 C ATOM 56 CE2 TYR A 4 -2.385 -7.865 -0.475 1.00 31.15 C ATOM 57 CZ TYR A 4 -2.589 -7.069 0.634 1.00 63.45 C ATOM 58 OH TYR A 4 -2.441 -7.600 1.894 1.00 24.15 O ATOM 0 H TYR A 4 -0.671 -5.017 -2.159 1.00 62.41 H new ATOM 0 HA TYR A 4 -1.921 -4.290 -4.742 1.00 51.10 H new ATOM 0 HB2 TYR A 4 -4.038 -4.952 -3.377 1.00 71.45 H new ATOM 0 HB3 TYR A 4 -3.020 -6.219 -4.032 1.00 71.45 H new ATOM 0 HD1 TYR A 4 -3.367 -4.178 -0.896 1.00 53.41 H new ATOM 0 HD2 TYR A 4 -2.374 -7.954 -2.603 1.00 50.53 H new ATOM 0 HE1 TYR A 4 -3.099 -5.123 1.353 1.00 32.23 H new ATOM 0 HE2 TYR A 4 -2.110 -8.902 -0.355 1.00 31.15 H new ATOM 0 HH TYR A 4 -2.192 -8.545 1.823 1.00 24.15 H new ATOM 68 N LYS A 5 -1.788 -2.656 -1.958 1.00 13.54 N ATOM 69 CA LYS A 5 -2.073 -1.379 -1.312 1.00 62.42 C ATOM 70 C LYS A 5 -1.680 -0.214 -2.215 1.00 12.15 C ATOM 71 O LYS A 5 -2.119 0.919 -2.009 1.00 63.31 O ATOM 72 CB LYS A 5 -1.326 -1.281 0.020 1.00 14.41 C ATOM 73 CG LYS A 5 -1.951 -2.108 1.130 1.00 20.30 C ATOM 74 CD LYS A 5 -0.900 -2.630 2.096 1.00 51.23 C ATOM 75 CE LYS A 5 -0.641 -1.643 3.224 1.00 73.11 C ATOM 76 NZ LYS A 5 0.379 -0.625 2.848 1.00 72.52 N ATOM 0 H LYS A 5 -1.106 -3.234 -1.467 1.00 13.54 H new ATOM 0 HA LYS A 5 -3.145 -1.325 -1.125 1.00 62.42 H new ATOM 0 HB2 LYS A 5 -0.295 -1.604 -0.126 1.00 14.41 H new ATOM 0 HB3 LYS A 5 -1.291 -0.237 0.332 1.00 14.41 H new ATOM 0 HG2 LYS A 5 -2.676 -1.501 1.673 1.00 20.30 H new ATOM 0 HG3 LYS A 5 -2.497 -2.946 0.697 1.00 20.30 H new ATOM 0 HD2 LYS A 5 -1.228 -3.582 2.513 1.00 51.23 H new ATOM 0 HD3 LYS A 5 0.028 -2.820 1.557 1.00 51.23 H new ATOM 0 HE2 LYS A 5 -1.572 -1.143 3.490 1.00 73.11 H new ATOM 0 HE3 LYS A 5 -0.306 -2.183 4.109 1.00 73.11 H new ATOM 0 HZ1 LYS A 5 0.689 -0.113 3.699 1.00 72.52 H new ATOM 0 HZ2 LYS A 5 1.196 -1.097 2.411 1.00 72.52 H new ATOM 0 HZ3 LYS A 5 -0.035 0.047 2.171 1.00 72.52 H new ATOM 90 N LEU A 6 -0.853 -0.498 -3.214 1.00 73.45 N ATOM 91 CA LEU A 6 -0.403 0.526 -4.150 1.00 2.31 C ATOM 92 C LEU A 6 -1.451 0.776 -5.230 1.00 4.41 C ATOM 93 O LEU A 6 -1.400 1.783 -5.937 1.00 74.44 O ATOM 94 CB LEU A 6 0.921 0.110 -4.794 1.00 52.41 C ATOM 95 CG LEU A 6 0.899 -1.196 -5.588 1.00 64.04 C ATOM 96 CD1 LEU A 6 0.840 -0.912 -7.081 1.00 60.23 C ATOM 97 CD2 LEU A 6 2.118 -2.044 -5.253 1.00 35.21 C ATOM 0 H LEU A 6 -0.480 -1.429 -3.397 1.00 73.45 H new ATOM 0 HA LEU A 6 -0.254 1.451 -3.594 1.00 2.31 H new ATOM 0 HB2 LEU A 6 1.246 0.911 -5.458 1.00 52.41 H new ATOM 0 HB3 LEU A 6 1.672 0.022 -4.009 1.00 52.41 H new ATOM 0 HG LEU A 6 0.005 -1.753 -5.309 1.00 64.04 H new ATOM 0 HD11 LEU A 6 0.825 -1.853 -7.630 1.00 60.23 H new ATOM 0 HD12 LEU A 6 -0.063 -0.345 -7.308 1.00 60.23 H new ATOM 0 HD13 LEU A 6 1.715 -0.334 -7.376 1.00 60.23 H new ATOM 0 HD21 LEU A 6 2.086 -2.970 -5.827 1.00 35.21 H new ATOM 0 HD22 LEU A 6 3.025 -1.493 -5.503 1.00 35.21 H new ATOM 0 HD23 LEU A 6 2.118 -2.277 -4.188 1.00 35.21 H new ATOM 109 N VAL A 7 -2.401 -0.145 -5.350 1.00 20.32 N ATOM 110 CA VAL A 7 -3.463 -0.023 -6.341 1.00 33.50 C ATOM 111 C VAL A 7 -4.820 0.167 -5.672 1.00 1.20 C ATOM 112 O VAL A 7 -5.521 1.144 -5.934 1.00 14.43 O ATOM 113 CB VAL A 7 -3.523 -1.262 -7.254 1.00 73.15 C ATOM 114 CG1 VAL A 7 -4.657 -1.130 -8.260 1.00 44.43 C ATOM 115 CG2 VAL A 7 -2.192 -1.467 -7.962 1.00 54.43 C ATOM 0 H VAL A 7 -2.457 -0.984 -4.773 1.00 20.32 H new ATOM 0 HA VAL A 7 -3.233 0.854 -6.945 1.00 33.50 H new ATOM 0 HB VAL A 7 -3.718 -2.138 -6.636 1.00 73.15 H new ATOM 0 HG11 VAL A 7 -4.684 -2.015 -8.896 1.00 44.43 H new ATOM 0 HG12 VAL A 7 -5.605 -1.036 -7.730 1.00 44.43 H new ATOM 0 HG13 VAL A 7 -4.496 -0.245 -8.876 1.00 44.43 H new ATOM 0 HG21 VAL A 7 -2.252 -2.347 -8.603 1.00 54.43 H new ATOM 0 HG22 VAL A 7 -1.964 -0.591 -8.569 1.00 54.43 H new ATOM 0 HG23 VAL A 7 -1.405 -1.611 -7.222 1.00 54.43 H new ATOM 125 N VAL A 8 -5.184 -0.773 -4.806 1.00 21.21 N ATOM 126 CA VAL A 8 -6.456 -0.708 -4.097 1.00 74.41 C ATOM 127 C VAL A 8 -6.508 0.500 -3.169 1.00 44.01 C ATOM 128 O VAL A 8 -7.400 1.342 -3.277 1.00 25.22 O ATOM 129 CB VAL A 8 -6.705 -1.986 -3.273 1.00 55.40 C ATOM 130 CG1 VAL A 8 -8.032 -1.895 -2.535 1.00 54.11 C ATOM 131 CG2 VAL A 8 -6.668 -3.214 -4.170 1.00 3.30 C ATOM 0 H VAL A 8 -4.616 -1.589 -4.578 1.00 21.21 H new ATOM 0 HA VAL A 8 -7.235 -0.614 -4.853 1.00 74.41 H new ATOM 0 HB VAL A 8 -5.910 -2.081 -2.533 1.00 55.40 H new ATOM 0 HG11 VAL A 8 -8.191 -2.806 -1.958 1.00 54.11 H new ATOM 0 HG12 VAL A 8 -8.016 -1.038 -1.862 1.00 54.11 H new ATOM 0 HG13 VAL A 8 -8.841 -1.776 -3.255 1.00 54.11 H new ATOM 0 HG21 VAL A 8 -6.846 -4.107 -3.571 1.00 3.30 H new ATOM 0 HG22 VAL A 8 -7.441 -3.130 -4.934 1.00 3.30 H new ATOM 0 HG23 VAL A 8 -5.691 -3.286 -4.648 1.00 3.30 H new ATOM 141 N VAL A 9 -5.544 0.580 -2.257 1.00 11.11 N ATOM 142 CA VAL A 9 -5.478 1.687 -1.310 1.00 62.20 C ATOM 143 C VAL A 9 -4.833 2.914 -1.944 1.00 12.42 C ATOM 144 O VAL A 9 -5.085 4.045 -1.528 1.00 65.24 O ATOM 145 CB VAL A 9 -4.685 1.299 -0.048 1.00 35.45 C ATOM 146 CG1 VAL A 9 -4.807 2.382 1.014 1.00 72.35 C ATOM 147 CG2 VAL A 9 -5.164 -0.042 0.490 1.00 45.21 C ATOM 0 H VAL A 9 -4.798 -0.108 -2.154 1.00 11.11 H new ATOM 0 HA VAL A 9 -6.504 1.924 -1.027 1.00 62.20 H new ATOM 0 HB VAL A 9 -3.633 1.203 -0.316 1.00 35.45 H new ATOM 0 HG11 VAL A 9 -4.240 2.090 1.898 1.00 72.35 H new ATOM 0 HG12 VAL A 9 -4.413 3.320 0.624 1.00 72.35 H new ATOM 0 HG13 VAL A 9 -5.855 2.512 1.282 1.00 72.35 H new ATOM 0 HG21 VAL A 9 -4.593 -0.301 1.382 1.00 45.21 H new ATOM 0 HG22 VAL A 9 -6.222 0.024 0.743 1.00 45.21 H new ATOM 0 HG23 VAL A 9 -5.020 -0.811 -0.269 1.00 45.21 H new ATOM 157 N GLY A 10 -4.000 2.684 -2.954 1.00 70.31 N ATOM 158 CA GLY A 10 -3.332 3.781 -3.630 1.00 30.51 C ATOM 159 C GLY A 10 -4.301 4.684 -4.367 1.00 30.14 C ATOM 160 O GLY A 10 -3.971 5.823 -4.695 1.00 63.22 O ATOM 0 H GLY A 10 -3.776 1.757 -3.316 1.00 70.31 H new ATOM 0 HA2 GLY A 10 -2.776 4.369 -2.900 1.00 30.51 H new ATOM 0 HA3 GLY A 10 -2.605 3.380 -4.336 1.00 30.51 H new ATOM 164 N ALA A 11 -5.500 4.174 -4.628 1.00 54.51 N ATOM 165 CA ALA A 11 -6.520 4.943 -5.330 1.00 53.33 C ATOM 166 C ALA A 11 -7.472 5.619 -4.349 1.00 23.35 C ATOM 167 O ALA A 11 -7.782 6.801 -4.484 1.00 12.42 O ATOM 168 CB ALA A 11 -7.294 4.046 -6.285 1.00 63.21 C ATOM 0 H ALA A 11 -5.789 3.232 -4.364 1.00 54.51 H new ATOM 0 HA ALA A 11 -6.019 5.722 -5.905 1.00 53.33 H new ATOM 0 HB1 ALA A 11 -8.052 4.634 -6.802 1.00 63.21 H new ATOM 0 HB2 ALA A 11 -6.609 3.615 -7.015 1.00 63.21 H new ATOM 0 HB3 ALA A 11 -7.776 3.246 -5.723 1.00 63.21 H new ATOM 174 N GLY A 12 -7.932 4.858 -3.360 1.00 14.54 N ATOM 175 CA GLY A 12 -8.845 5.401 -2.370 1.00 42.11 C ATOM 176 C GLY A 12 -9.587 4.319 -1.611 1.00 4.24 C ATOM 177 O GLY A 12 -10.767 4.468 -1.298 1.00 51.50 O ATOM 0 H GLY A 12 -7.689 3.876 -3.227 1.00 14.54 H new ATOM 0 HA2 GLY A 12 -8.287 6.018 -1.665 1.00 42.11 H new ATOM 0 HA3 GLY A 12 -9.565 6.053 -2.864 1.00 42.11 H new ATOM 181 N GLY A 13 -8.893 3.224 -1.314 1.00 2.31 N ATOM 182 CA GLY A 13 -9.510 2.128 -0.590 1.00 51.25 C ATOM 183 C GLY A 13 -10.727 1.575 -1.305 1.00 34.15 C ATOM 184 O GLY A 13 -11.859 1.775 -0.863 1.00 72.33 O ATOM 0 H GLY A 13 -7.915 3.077 -1.562 1.00 2.31 H new ATOM 0 HA2 GLY A 13 -8.780 1.331 -0.452 1.00 51.25 H new ATOM 0 HA3 GLY A 13 -9.800 2.470 0.403 1.00 51.25 H new ATOM 188 N VAL A 14 -10.496 0.878 -2.413 1.00 2.33 N ATOM 189 CA VAL A 14 -11.583 0.295 -3.190 1.00 64.11 C ATOM 190 C VAL A 14 -12.389 -0.691 -2.353 1.00 34.21 C ATOM 191 O VAL A 14 -13.601 -0.818 -2.521 1.00 74.53 O ATOM 192 CB VAL A 14 -11.052 -0.427 -4.443 1.00 41.53 C ATOM 193 CG1 VAL A 14 -12.204 -0.875 -5.329 1.00 60.33 C ATOM 194 CG2 VAL A 14 -10.097 0.474 -5.212 1.00 10.42 C ATOM 0 H VAL A 14 -9.566 0.703 -2.793 1.00 2.33 H new ATOM 0 HA VAL A 14 -12.228 1.117 -3.499 1.00 64.11 H new ATOM 0 HB VAL A 14 -10.503 -1.313 -4.125 1.00 41.53 H new ATOM 0 HG11 VAL A 14 -11.810 -1.383 -6.209 1.00 60.33 H new ATOM 0 HG12 VAL A 14 -12.846 -1.558 -4.773 1.00 60.33 H new ATOM 0 HG13 VAL A 14 -12.783 -0.006 -5.641 1.00 60.33 H new ATOM 0 HG21 VAL A 14 -9.731 -0.052 -6.094 1.00 10.42 H new ATOM 0 HG22 VAL A 14 -10.620 1.380 -5.520 1.00 10.42 H new ATOM 0 HG23 VAL A 14 -9.255 0.741 -4.574 1.00 10.42 H new ATOM 204 N GLY A 15 -11.708 -1.388 -1.448 1.00 42.24 N ATOM 205 CA GLY A 15 -12.377 -2.354 -0.597 1.00 53.13 C ATOM 206 C GLY A 15 -11.958 -3.779 -0.897 1.00 31.40 C ATOM 207 O GLY A 15 -12.688 -4.725 -0.599 1.00 61.21 O ATOM 0 H GLY A 15 -10.704 -1.300 -1.289 1.00 42.24 H new ATOM 0 HA2 GLY A 15 -12.159 -2.127 0.447 1.00 53.13 H new ATOM 0 HA3 GLY A 15 -13.455 -2.261 -0.725 1.00 53.13 H new ATOM 211 N LYS A 16 -10.779 -3.935 -1.490 1.00 33.50 N ATOM 212 CA LYS A 16 -10.263 -5.256 -1.831 1.00 42.44 C ATOM 213 C LYS A 16 -9.180 -5.687 -0.848 1.00 30.34 C ATOM 214 O LYS A 16 -9.184 -6.818 -0.362 1.00 74.52 O ATOM 215 CB LYS A 16 -9.702 -5.254 -3.255 1.00 41.22 C ATOM 216 CG LYS A 16 -10.627 -4.608 -4.273 1.00 22.34 C ATOM 217 CD LYS A 16 -11.917 -5.395 -4.432 1.00 23.51 C ATOM 218 CE LYS A 16 -13.138 -4.515 -4.211 1.00 65.54 C ATOM 219 NZ LYS A 16 -14.391 -5.315 -4.137 1.00 35.23 N ATOM 0 H LYS A 16 -10.163 -3.163 -1.744 1.00 33.50 H new ATOM 0 HA LYS A 16 -11.087 -5.967 -1.772 1.00 42.44 H new ATOM 0 HB2 LYS A 16 -8.747 -4.728 -3.259 1.00 41.22 H new ATOM 0 HB3 LYS A 16 -9.502 -6.281 -3.559 1.00 41.22 H new ATOM 0 HG2 LYS A 16 -10.857 -3.589 -3.962 1.00 22.34 H new ATOM 0 HG3 LYS A 16 -10.120 -4.540 -5.235 1.00 22.34 H new ATOM 0 HD2 LYS A 16 -11.958 -5.831 -5.430 1.00 23.51 H new ATOM 0 HD3 LYS A 16 -11.930 -6.222 -3.722 1.00 23.51 H new ATOM 0 HE2 LYS A 16 -13.014 -3.947 -3.289 1.00 65.54 H new ATOM 0 HE3 LYS A 16 -13.216 -3.792 -5.023 1.00 65.54 H new ATOM 0 HZ1 LYS A 16 -15.200 -4.679 -3.986 1.00 35.23 H new ATOM 0 HZ2 LYS A 16 -14.522 -5.837 -5.027 1.00 35.23 H new ATOM 0 HZ3 LYS A 16 -14.327 -5.988 -3.347 1.00 35.23 H new ATOM 233 N SER A 17 -8.255 -4.779 -0.557 1.00 5.41 N ATOM 234 CA SER A 17 -7.164 -5.067 0.368 1.00 52.35 C ATOM 235 C SER A 17 -7.703 -5.581 1.699 1.00 24.21 C ATOM 236 O SER A 17 -7.034 -6.342 2.400 1.00 75.43 O ATOM 237 CB SER A 17 -6.317 -3.813 0.597 1.00 72.51 C ATOM 238 OG SER A 17 -5.538 -3.933 1.774 1.00 23.22 O ATOM 0 H SER A 17 -8.238 -3.837 -0.948 1.00 5.41 H new ATOM 0 HA SER A 17 -6.539 -5.842 -0.075 1.00 52.35 H new ATOM 0 HB2 SER A 17 -5.664 -3.650 -0.260 1.00 72.51 H new ATOM 0 HB3 SER A 17 -6.966 -2.941 0.674 1.00 72.51 H new ATOM 0 HG SER A 17 -4.803 -4.562 1.617 1.00 23.22 H new ATOM 244 N HIS A 18 -8.916 -5.160 2.042 1.00 3.23 N ATOM 245 CA HIS A 18 -9.546 -5.578 3.290 1.00 43.33 C ATOM 246 C HIS A 18 -9.606 -7.099 3.385 1.00 70.33 C ATOM 247 O HIS A 18 -9.616 -7.663 4.479 1.00 74.30 O ATOM 248 CB HIS A 18 -10.954 -4.992 3.395 1.00 31.35 C ATOM 249 CG HIS A 18 -10.972 -3.509 3.599 1.00 13.50 C ATOM 250 ND1 HIS A 18 -10.856 -2.605 2.564 1.00 74.34 N ATOM 251 CD2 HIS A 18 -11.096 -2.771 4.727 1.00 24.24 C ATOM 252 CE1 HIS A 18 -10.906 -1.377 3.046 1.00 2.34 C ATOM 253 NE2 HIS A 18 -11.051 -1.450 4.357 1.00 11.42 N ATOM 0 H HIS A 18 -9.482 -4.530 1.474 1.00 3.23 H new ATOM 0 HA HIS A 18 -8.942 -5.204 4.117 1.00 43.33 H new ATOM 0 HB2 HIS A 18 -11.507 -5.232 2.487 1.00 31.35 H new ATOM 0 HB3 HIS A 18 -11.477 -5.471 4.223 1.00 31.35 H new ATOM 0 HD2 HIS A 18 -11.209 -3.151 5.732 1.00 24.24 H new ATOM 0 HE1 HIS A 18 -10.840 -0.468 2.467 1.00 2.34 H new ATOM 0 HE2 HIS A 18 -11.119 -0.654 4.991 1.00 11.42 H new ATOM 261 N VAL A 19 -9.646 -7.758 2.231 1.00 34.41 N ATOM 262 CA VAL A 19 -9.705 -9.214 2.184 1.00 35.51 C ATOM 263 C VAL A 19 -8.433 -9.835 2.749 1.00 4.43 C ATOM 264 O VAL A 19 -8.488 -10.756 3.564 1.00 41.10 O ATOM 265 CB VAL A 19 -9.915 -9.722 0.745 1.00 53.40 C ATOM 266 CG1 VAL A 19 -10.016 -11.239 0.723 1.00 71.22 C ATOM 267 CG2 VAL A 19 -11.155 -9.088 0.133 1.00 51.34 C ATOM 0 H VAL A 19 -9.639 -7.306 1.316 1.00 34.41 H new ATOM 0 HA VAL A 19 -10.556 -9.515 2.796 1.00 35.51 H new ATOM 0 HB VAL A 19 -9.052 -9.431 0.146 1.00 53.40 H new ATOM 0 HG11 VAL A 19 -10.164 -11.579 -0.302 1.00 71.22 H new ATOM 0 HG12 VAL A 19 -9.097 -11.671 1.119 1.00 71.22 H new ATOM 0 HG13 VAL A 19 -10.860 -11.556 1.336 1.00 71.22 H new ATOM 0 HG21 VAL A 19 -11.289 -9.458 -0.884 1.00 51.34 H new ATOM 0 HG22 VAL A 19 -12.029 -9.347 0.731 1.00 51.34 H new ATOM 0 HG23 VAL A 19 -11.037 -8.005 0.112 1.00 51.34 H new ATOM 277 N TRP A 20 -7.288 -9.323 2.312 1.00 23.21 N ATOM 278 CA TRP A 20 -6.000 -9.827 2.775 1.00 4.12 C ATOM 279 C TRP A 20 -5.499 -9.023 3.970 1.00 25.21 C ATOM 280 O TRP A 20 -5.043 -9.588 4.964 1.00 25.33 O ATOM 281 CB TRP A 20 -4.972 -9.776 1.643 1.00 10.24 C ATOM 282 CG TRP A 20 -5.421 -10.484 0.401 1.00 11.30 C ATOM 283 CD1 TRP A 20 -6.188 -9.968 -0.605 1.00 3.34 C ATOM 284 CD2 TRP A 20 -5.133 -11.837 0.034 1.00 25.21 C ATOM 285 NE1 TRP A 20 -6.393 -10.919 -1.575 1.00 31.14 N ATOM 286 CE2 TRP A 20 -5.755 -12.074 -1.207 1.00 34.31 C ATOM 287 CE3 TRP A 20 -4.407 -12.871 0.632 1.00 60.11 C ATOM 288 CZ2 TRP A 20 -5.674 -13.303 -1.857 1.00 54.44 C ATOM 289 CZ3 TRP A 20 -4.328 -14.090 -0.015 1.00 2.31 C ATOM 290 CH2 TRP A 20 -4.958 -14.297 -1.249 1.00 63.13 C ATOM 0 H TRP A 20 -7.225 -8.560 1.638 1.00 23.21 H new ATOM 0 HA TRP A 20 -6.134 -10.863 3.088 1.00 4.12 H new ATOM 0 HB2 TRP A 20 -4.759 -8.735 1.402 1.00 10.24 H new ATOM 0 HB3 TRP A 20 -4.039 -10.221 1.989 1.00 10.24 H new ATOM 0 HD1 TRP A 20 -6.576 -8.961 -0.633 1.00 3.34 H new ATOM 0 HE1 TRP A 20 -6.933 -10.787 -2.430 1.00 31.14 H new ATOM 0 HE3 TRP A 20 -3.917 -12.720 1.582 1.00 60.11 H new ATOM 0 HZ2 TRP A 20 -6.160 -13.465 -2.808 1.00 54.44 H new ATOM 0 HZ3 TRP A 20 -3.771 -14.897 0.439 1.00 2.31 H new ATOM 0 HH2 TRP A 20 -4.877 -15.261 -1.730 1.00 63.13 H new