USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 1 GLY N :NH3+ -123:sc= 0.0693 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.154 1.411 -2.854 1.00 23.51 N ATOM 2 CA GLY A 1 4.838 1.201 -2.279 1.00 63.42 C ATOM 3 C GLY A 1 3.776 2.063 -2.932 1.00 3.01 C ATOM 4 O GLY A 1 4.092 3.018 -3.643 1.00 71.22 O ATOM 0 H1 GLY A 1 6.528 0.506 -3.204 1.00 23.51 H new ATOM 0 H2 GLY A 1 6.085 2.085 -3.643 1.00 23.51 H new ATOM 0 H3 GLY A 1 6.793 1.792 -2.128 1.00 23.51 H new ATOM 0 HA2 GLY A 1 4.563 0.151 -2.382 1.00 63.42 H new ATOM 0 HA3 GLY A 1 4.872 1.418 -1.211 1.00 63.42 H new ATOM 8 N LEU A 2 2.514 1.727 -2.692 1.00 72.41 N ATOM 9 CA LEU A 2 1.400 2.476 -3.263 1.00 44.53 C ATOM 10 C LEU A 2 1.064 3.690 -2.404 1.00 15.54 C ATOM 11 O LEU A 2 0.313 4.572 -2.822 1.00 71.05 O ATOM 12 CB LEU A 2 0.171 1.577 -3.400 1.00 72.00 C ATOM 13 CG LEU A 2 0.414 0.195 -4.007 1.00 23.20 C ATOM 14 CD1 LEU A 2 0.677 -0.829 -2.914 1.00 32.51 C ATOM 15 CD2 LEU A 2 -0.770 -0.228 -4.863 1.00 75.02 C ATOM 0 H LEU A 2 2.236 0.940 -2.105 1.00 72.41 H new ATOM 0 HA LEU A 2 1.698 2.825 -4.252 1.00 44.53 H new ATOM 0 HB2 LEU A 2 -0.270 1.445 -2.412 1.00 72.00 H new ATOM 0 HB3 LEU A 2 -0.567 2.096 -4.012 1.00 72.00 H new ATOM 0 HG LEU A 2 1.296 0.250 -4.645 1.00 23.20 H new ATOM 0 HD11 LEU A 2 0.848 -1.807 -3.365 1.00 32.51 H new ATOM 0 HD12 LEU A 2 1.557 -0.534 -2.343 1.00 32.51 H new ATOM 0 HD13 LEU A 2 -0.185 -0.882 -2.249 1.00 32.51 H new ATOM 0 HD21 LEU A 2 -0.579 -1.214 -5.287 1.00 75.02 H new ATOM 0 HD22 LEU A 2 -1.669 -0.265 -4.248 1.00 75.02 H new ATOM 0 HD23 LEU A 2 -0.912 0.492 -5.669 1.00 75.02 H new ATOM 27 N PHE A 3 1.625 3.731 -1.200 1.00 21.22 N ATOM 28 CA PHE A 3 1.385 4.838 -0.281 1.00 63.50 C ATOM 29 C PHE A 3 1.699 6.174 -0.946 1.00 53.55 C ATOM 30 O PHE A 3 1.132 7.206 -0.589 1.00 52.22 O ATOM 31 CB PHE A 3 2.233 4.673 0.982 1.00 62.51 C ATOM 32 CG PHE A 3 1.492 4.036 2.123 1.00 70.45 C ATOM 33 CD1 PHE A 3 0.702 2.916 1.914 1.00 45.21 C ATOM 34 CD2 PHE A 3 1.585 4.556 3.403 1.00 21.13 C ATOM 35 CE1 PHE A 3 0.019 2.329 2.962 1.00 72.23 C ATOM 36 CE2 PHE A 3 0.904 3.972 4.455 1.00 0.51 C ATOM 37 CZ PHE A 3 0.121 2.857 4.234 1.00 73.31 C ATOM 0 H PHE A 3 2.249 3.010 -0.838 1.00 21.22 H new ATOM 0 HA PHE A 3 0.330 4.827 -0.006 1.00 63.50 H new ATOM 0 HB2 PHE A 3 3.109 4.069 0.746 1.00 62.51 H new ATOM 0 HB3 PHE A 3 2.596 5.651 1.296 1.00 62.51 H new ATOM 0 HD1 PHE A 3 0.620 2.498 0.922 1.00 45.21 H new ATOM 0 HD2 PHE A 3 2.197 5.428 3.582 1.00 21.13 H new ATOM 0 HE1 PHE A 3 -0.594 1.458 2.786 1.00 72.23 H new ATOM 0 HE2 PHE A 3 0.985 4.388 5.449 1.00 0.51 H new ATOM 0 HZ PHE A 3 -0.411 2.398 5.054 1.00 73.31 H new ATOM 47 N GLY A 4 2.607 6.147 -1.917 1.00 41.21 N ATOM 48 CA GLY A 4 2.981 7.362 -2.617 1.00 44.21 C ATOM 49 C GLY A 4 2.185 7.567 -3.890 1.00 74.22 C ATOM 50 O GLY A 4 2.169 8.662 -4.452 1.00 60.14 O ATOM 0 H GLY A 4 3.090 5.305 -2.231 1.00 41.21 H new ATOM 0 HA2 GLY A 4 2.833 8.217 -1.958 1.00 44.21 H new ATOM 0 HA3 GLY A 4 4.043 7.326 -2.858 1.00 44.21 H new ATOM 54 N VAL A 5 1.522 6.509 -4.348 1.00 53.40 N ATOM 55 CA VAL A 5 0.719 6.578 -5.564 1.00 24.45 C ATOM 56 C VAL A 5 -0.725 6.948 -5.248 1.00 54.23 C ATOM 57 O VAL A 5 -1.290 7.861 -5.853 1.00 72.42 O ATOM 58 CB VAL A 5 0.740 5.239 -6.325 1.00 51.25 C ATOM 59 CG1 VAL A 5 0.072 5.388 -7.684 1.00 32.51 C ATOM 60 CG2 VAL A 5 2.167 4.734 -6.476 1.00 40.43 C ATOM 0 H VAL A 5 1.525 5.595 -3.896 1.00 53.40 H new ATOM 0 HA VAL A 5 1.160 7.352 -6.192 1.00 24.45 H new ATOM 0 HB VAL A 5 0.178 4.504 -5.748 1.00 51.25 H new ATOM 0 HG11 VAL A 5 0.096 4.432 -8.208 1.00 32.51 H new ATOM 0 HG12 VAL A 5 -0.963 5.702 -7.548 1.00 32.51 H new ATOM 0 HG13 VAL A 5 0.604 6.137 -8.271 1.00 32.51 H new ATOM 0 HG21 VAL A 5 2.163 3.787 -7.016 1.00 40.43 H new ATOM 0 HG22 VAL A 5 2.755 5.465 -7.031 1.00 40.43 H new ATOM 0 HG23 VAL A 5 2.607 4.587 -5.490 1.00 40.43 H new ATOM 70 N LEU A 6 -1.319 6.235 -4.297 1.00 51.53 N ATOM 71 CA LEU A 6 -2.700 6.489 -3.900 1.00 4.40 C ATOM 72 C LEU A 6 -2.868 7.921 -3.401 1.00 31.10 C ATOM 73 O LEU A 6 -3.865 8.578 -3.697 1.00 14.43 O ATOM 74 CB LEU A 6 -3.127 5.504 -2.811 1.00 31.01 C ATOM 75 CG LEU A 6 -4.623 5.200 -2.731 1.00 35.04 C ATOM 76 CD1 LEU A 6 -4.912 3.799 -3.248 1.00 52.40 C ATOM 77 CD2 LEU A 6 -5.124 5.356 -1.302 1.00 5.31 C ATOM 0 H LEU A 6 -0.866 5.477 -3.787 1.00 51.53 H new ATOM 0 HA LEU A 6 -3.335 6.352 -4.775 1.00 4.40 H new ATOM 0 HB2 LEU A 6 -2.594 4.566 -2.968 1.00 31.01 H new ATOM 0 HB3 LEU A 6 -2.804 5.897 -1.847 1.00 31.01 H new ATOM 0 HG LEU A 6 -5.153 5.914 -3.361 1.00 35.04 H new ATOM 0 HD11 LEU A 6 -5.982 3.601 -3.183 1.00 52.40 H new ATOM 0 HD12 LEU A 6 -4.591 3.721 -4.287 1.00 52.40 H new ATOM 0 HD13 LEU A 6 -4.371 3.070 -2.645 1.00 52.40 H new ATOM 0 HD21 LEU A 6 -6.191 5.136 -1.264 1.00 5.31 H new ATOM 0 HD22 LEU A 6 -4.588 4.666 -0.651 1.00 5.31 H new ATOM 0 HD23 LEU A 6 -4.953 6.379 -0.966 1.00 5.31 H new ATOM 89 N ALA A 7 -1.885 8.398 -2.644 1.00 71.14 N ATOM 90 CA ALA A 7 -1.922 9.753 -2.108 1.00 75.31 C ATOM 91 C ALA A 7 -1.779 10.787 -3.219 1.00 42.22 C ATOM 92 O ALA A 7 -2.373 11.864 -3.160 1.00 60.13 O ATOM 93 CB ALA A 7 -0.829 9.939 -1.067 1.00 21.53 C ATOM 0 H ALA A 7 -1.053 7.866 -2.388 1.00 71.14 H new ATOM 0 HA ALA A 7 -2.891 9.902 -1.632 1.00 75.31 H new ATOM 0 HB1 ALA A 7 -0.869 10.955 -0.675 1.00 21.53 H new ATOM 0 HB2 ALA A 7 -0.978 9.230 -0.252 1.00 21.53 H new ATOM 0 HB3 ALA A 7 0.144 9.765 -1.526 1.00 21.53 H new ATOM 99 N LYS A 8 -0.986 10.454 -4.232 1.00 4.40 N ATOM 100 CA LYS A 8 -0.763 11.354 -5.358 1.00 34.21 C ATOM 101 C LYS A 8 -2.080 11.697 -6.048 1.00 64.54 C ATOM 102 O LYS A 8 -2.214 12.757 -6.659 1.00 70.13 O ATOM 103 CB LYS A 8 0.201 10.719 -6.362 1.00 22.51 C ATOM 104 CG LYS A 8 1.639 11.179 -6.199 1.00 24.25 C ATOM 105 CD LYS A 8 2.113 11.967 -7.408 1.00 65.10 C ATOM 106 CE LYS A 8 3.352 12.789 -7.087 1.00 64.20 C ATOM 107 NZ LYS A 8 3.912 13.446 -8.301 1.00 21.53 N ATOM 0 H LYS A 8 -0.487 9.567 -4.296 1.00 4.40 H new ATOM 0 HA LYS A 8 -0.323 12.274 -4.974 1.00 34.21 H new ATOM 0 HB2 LYS A 8 0.161 9.635 -6.256 1.00 22.51 H new ATOM 0 HB3 LYS A 8 -0.134 10.953 -7.373 1.00 22.51 H new ATOM 0 HG2 LYS A 8 1.725 11.796 -5.305 1.00 24.25 H new ATOM 0 HG3 LYS A 8 2.284 10.313 -6.052 1.00 24.25 H new ATOM 0 HD2 LYS A 8 2.332 11.282 -8.227 1.00 65.10 H new ATOM 0 HD3 LYS A 8 1.315 12.627 -7.749 1.00 65.10 H new ATOM 0 HE2 LYS A 8 3.102 13.548 -6.346 1.00 64.20 H new ATOM 0 HE3 LYS A 8 4.110 12.145 -6.641 1.00 64.20 H new ATOM 0 HZ1 LYS A 8 4.755 13.996 -8.040 1.00 21.53 H new ATOM 0 HZ2 LYS A 8 4.174 12.721 -8.999 1.00 21.53 H new ATOM 0 HZ3 LYS A 8 3.198 14.080 -8.713 1.00 21.53 H new ATOM 121 N VAL A 9 -3.049 10.793 -5.946 1.00 53.02 N ATOM 122 CA VAL A 9 -4.356 11.001 -6.559 1.00 1.24 C ATOM 123 C VAL A 9 -5.104 12.144 -5.882 1.00 34.24 C ATOM 124 O VAL A 9 -5.900 12.839 -6.513 1.00 62.32 O ATOM 125 CB VAL A 9 -5.217 9.726 -6.490 1.00 53.15 C ATOM 126 CG1 VAL A 9 -6.536 9.933 -7.220 1.00 21.31 C ATOM 127 CG2 VAL A 9 -4.459 8.540 -7.068 1.00 13.23 C ATOM 0 H VAL A 9 -2.954 9.910 -5.445 1.00 53.02 H new ATOM 0 HA VAL A 9 -4.179 11.255 -7.604 1.00 1.24 H new ATOM 0 HB VAL A 9 -5.437 9.513 -5.444 1.00 53.15 H new ATOM 0 HG11 VAL A 9 -7.131 9.022 -7.161 1.00 21.31 H new ATOM 0 HG12 VAL A 9 -7.083 10.755 -6.757 1.00 21.31 H new ATOM 0 HG13 VAL A 9 -6.340 10.171 -8.265 1.00 21.31 H new ATOM 0 HG21 VAL A 9 -5.082 7.647 -7.011 1.00 13.23 H new ATOM 0 HG22 VAL A 9 -4.207 8.741 -8.109 1.00 13.23 H new ATOM 0 HG23 VAL A 9 -3.544 8.380 -6.498 1.00 13.23 H new ATOM 137 N ALA A 10 -4.844 12.333 -4.592 1.00 63.32 N ATOM 138 CA ALA A 10 -5.491 13.393 -3.829 1.00 62.14 C ATOM 139 C ALA A 10 -4.741 14.712 -3.978 1.00 40.43 C ATOM 140 O ALA A 10 -5.292 15.782 -3.721 1.00 43.54 O ATOM 141 CB ALA A 10 -5.590 13.002 -2.362 1.00 44.51 C ATOM 0 H ALA A 10 -4.189 11.765 -4.054 1.00 63.32 H new ATOM 0 HA ALA A 10 -6.497 13.531 -4.225 1.00 62.14 H new ATOM 0 HB1 ALA A 10 -6.075 13.803 -1.804 1.00 44.51 H new ATOM 0 HB2 ALA A 10 -6.176 12.088 -2.268 1.00 44.51 H new ATOM 0 HB3 ALA A 10 -4.590 12.835 -1.962 1.00 44.51 H new ATOM 147 N ALA A 11 -3.482 14.628 -4.394 1.00 45.30 N ATOM 148 CA ALA A 11 -2.657 15.816 -4.578 1.00 41.12 C ATOM 149 C ALA A 11 -2.780 16.355 -6.000 1.00 23.45 C ATOM 150 O ALA A 11 -2.278 17.435 -6.310 1.00 44.33 O ATOM 151 CB ALA A 11 -1.203 15.505 -4.253 1.00 54.13 C ATOM 0 H ALA A 11 -3.011 13.750 -4.610 1.00 45.30 H new ATOM 0 HA ALA A 11 -3.014 16.586 -3.893 1.00 41.12 H new ATOM 0 HB1 ALA A 11 -0.599 16.401 -4.395 1.00 54.13 H new ATOM 0 HB2 ALA A 11 -1.124 15.174 -3.217 1.00 54.13 H new ATOM 0 HB3 ALA A 11 -0.843 14.716 -4.914 1.00 54.13 H new ATOM 157 N HIS A 12 -3.450 15.594 -6.860 1.00 2.42 N ATOM 158 CA HIS A 12 -3.638 15.996 -8.249 1.00 72.13 C ATOM 159 C HIS A 12 -4.679 17.106 -8.358 1.00 11.24 C ATOM 160 O HIS A 12 -5.558 17.159 -7.519 1.00 65.30 O ATOM 161 CB HIS A 12 -4.065 14.796 -9.096 1.00 13.25 C ATOM 162 CG HIS A 12 -3.033 14.370 -10.094 1.00 33.54 C ATOM 163 ND1 HIS A 12 -3.177 14.558 -11.452 1.00 21.10 N ATOM 164 CD2 HIS A 12 -1.836 13.762 -9.924 1.00 63.10 C ATOM 165 CE1 HIS A 12 -2.113 14.083 -12.075 1.00 11.10 C ATOM 166 NE2 HIS A 12 -1.284 13.595 -11.170 1.00 62.23 N ATOM 0 H HIS A 12 -3.871 14.697 -6.619 1.00 2.42 H new ATOM 0 HA HIS A 12 -2.687 16.376 -8.623 1.00 72.13 H new ATOM 0 HB2 HIS A 12 -4.289 13.957 -8.437 1.00 13.25 H new ATOM 0 HB3 HIS A 12 -4.987 15.043 -9.622 1.00 13.25 H new ATOM 0 HD2 HIS A 12 -1.397 13.464 -8.984 1.00 63.10 H new ATOM 0 HE1 HIS A 12 -1.949 14.092 -13.142 1.00 11.10 H new ATOM 0 HE2 HIS A 12 -0.380 13.164 -11.365 1.00 62.23 H new HETATM 174 N I4G A 13 -4.517 18.080 -9.545 1.00 24.43 N HETATM 175 CB I4G A 13 -3.428 17.959 -10.525 1.00 54.34 C HETATM 176 CG I4G A 13 -2.203 18.822 -10.131 1.00 10.32 C HETATM 177 CD1 I4G A 13 -0.909 17.975 -10.073 1.00 32.53 C HETATM 178 CD2 I4G A 13 -2.025 19.971 -11.144 1.00 34.24 C HETATM 179 CA I4G A 13 -5.356 19.278 -9.723 1.00 63.11 C HETATM 180 C I4G A 13 -6.015 19.395 -11.076 1.00 24.01 C HETATM 181 O I4G A 13 -6.744 18.513 -11.529 1.00 63.41 O ATOM 193 N VAL A 14 -5.720 20.505 -11.746 1.00 35.13 N ATOM 194 CA VAL A 14 -6.249 20.754 -13.082 1.00 3.34 C ATOM 195 C VAL A 14 -5.226 21.478 -13.951 1.00 32.24 C ATOM 196 O VAL A 14 -5.502 22.547 -14.493 1.00 13.02 O ATOM 197 CB VAL A 14 -7.542 21.589 -13.027 1.00 0.01 C ATOM 198 CG1 VAL A 14 -8.226 21.603 -14.385 1.00 53.43 C ATOM 199 CG2 VAL A 14 -8.478 21.051 -11.955 1.00 2.20 C ATOM 0 H VAL A 14 -5.118 21.245 -11.386 1.00 35.13 H new ATOM 0 HA VAL A 14 -6.472 19.782 -13.521 1.00 3.34 H new ATOM 0 HB VAL A 14 -7.281 22.615 -12.768 1.00 0.01 H new ATOM 0 HG11 VAL A 14 -9.138 22.198 -14.327 1.00 53.43 H new ATOM 0 HG12 VAL A 14 -7.555 22.038 -15.126 1.00 53.43 H new ATOM 0 HG13 VAL A 14 -8.476 20.583 -14.677 1.00 53.43 H new ATOM 0 HG21 VAL A 14 -9.387 21.653 -11.930 1.00 2.20 H new ATOM 0 HG22 VAL A 14 -8.734 20.016 -12.182 1.00 2.20 H new ATOM 0 HG23 VAL A 14 -7.985 21.098 -10.984 1.00 2.20 H new ATOM 209 N GLY A 15 -4.042 20.886 -14.079 1.00 54.13 N ATOM 210 CA GLY A 15 -2.996 21.488 -14.884 1.00 43.13 C ATOM 211 C GLY A 15 -3.125 21.144 -16.355 1.00 21.12 C ATOM 212 O GLY A 15 -3.009 22.016 -17.216 1.00 31.34 O ATOM 0 H GLY A 15 -3.789 20.001 -13.640 1.00 54.13 H new ATOM 0 HA2 GLY A 15 -3.027 22.571 -14.763 1.00 43.13 H new ATOM 0 HA3 GLY A 15 -2.024 21.154 -14.520 1.00 43.13 H new ATOM 216 N ALA A 16 -3.364 19.869 -16.644 1.00 21.13 N ATOM 217 CA ALA A 16 -3.509 19.412 -18.020 1.00 60.22 C ATOM 218 C ALA A 16 -4.533 20.254 -18.773 1.00 74.22 C ATOM 219 O ALA A 16 -4.265 20.737 -19.873 1.00 40.15 O ATOM 220 CB ALA A 16 -3.906 17.943 -18.049 1.00 40.35 C ATOM 0 H ALA A 16 -3.461 19.134 -15.943 1.00 21.13 H new ATOM 0 HA ALA A 16 -2.546 19.527 -18.518 1.00 60.22 H new ATOM 0 HB1 ALA A 16 -4.011 17.615 -19.083 1.00 40.35 H new ATOM 0 HB2 ALA A 16 -3.137 17.348 -17.556 1.00 40.35 H new ATOM 0 HB3 ALA A 16 -4.855 17.812 -17.529 1.00 40.35 H new ATOM 226 N ILE A 17 -5.707 20.425 -18.174 1.00 70.41 N ATOM 227 CA ILE A 17 -6.771 21.209 -18.789 1.00 21.31 C ATOM 228 C ILE A 17 -6.323 22.646 -19.035 1.00 31.53 C ATOM 229 O ILE A 17 -6.613 23.227 -20.080 1.00 35.32 O ATOM 230 CB ILE A 17 -8.039 21.220 -17.915 1.00 2.54 C ATOM 231 CG1 ILE A 17 -8.463 19.790 -17.574 1.00 52.42 C ATOM 232 CG2 ILE A 17 -9.164 21.958 -18.624 1.00 15.20 C ATOM 233 CD1 ILE A 17 -9.697 19.718 -16.703 1.00 34.34 C ATOM 0 H ILE A 17 -5.945 20.031 -17.264 1.00 70.41 H new ATOM 0 HA ILE A 17 -7.002 20.735 -19.743 1.00 21.31 H new ATOM 0 HB ILE A 17 -7.817 21.744 -16.985 1.00 2.54 H new ATOM 0 HG12 ILE A 17 -8.649 19.244 -18.499 1.00 52.42 H new ATOM 0 HG13 ILE A 17 -7.640 19.287 -17.067 1.00 52.42 H new ATOM 0 HG21 ILE A 17 -10.053 21.957 -17.994 1.00 15.20 H new ATOM 0 HG22 ILE A 17 -8.858 22.986 -18.819 1.00 15.20 H new ATOM 0 HG23 ILE A 17 -9.388 21.460 -19.568 1.00 15.20 H new ATOM 0 HD11 ILE A 17 -9.940 18.675 -16.501 1.00 34.34 H new ATOM 0 HD12 ILE A 17 -9.509 20.235 -15.762 1.00 34.34 H new ATOM 0 HD13 ILE A 17 -10.533 20.192 -17.217 1.00 34.34 H new ATOM 245 N ALA A 18 -5.613 23.212 -18.065 1.00 43.20 N ATOM 246 CA ALA A 18 -5.121 24.580 -18.177 1.00 61.35 C ATOM 247 C ALA A 18 -4.110 24.708 -19.312 1.00 53.12 C ATOM 248 O ALA A 18 -3.949 25.781 -19.893 1.00 74.21 O ATOM 249 CB ALA A 18 -4.500 25.027 -16.862 1.00 54.33 C ATOM 0 H ALA A 18 -5.365 22.745 -17.193 1.00 43.20 H new ATOM 0 HA ALA A 18 -5.968 25.227 -18.405 1.00 61.35 H new ATOM 0 HB1 ALA A 18 -4.137 26.050 -16.960 1.00 54.33 H new ATOM 0 HB2 ALA A 18 -5.250 24.982 -16.072 1.00 54.33 H new ATOM 0 HB3 ALA A 18 -3.668 24.369 -16.610 1.00 54.33 H new ATOM 255 N GLU A 19 -3.432 23.608 -19.622 1.00 22.43 N ATOM 256 CA GLU A 19 -2.436 23.599 -20.686 1.00 45.34 C ATOM 257 C GLU A 19 -3.105 23.607 -22.058 1.00 2.12 C ATOM 258 O GLU A 19 -2.494 23.989 -23.057 1.00 15.22 O ATOM 259 CB GLU A 19 -1.528 22.374 -20.557 1.00 11.24 C ATOM 260 CG GLU A 19 -0.059 22.677 -20.798 1.00 62.21 C ATOM 261 CD GLU A 19 0.707 22.913 -19.511 1.00 44.20 C ATOM 262 OE1 GLU A 19 0.393 23.893 -18.804 1.00 14.00 O ATOM 263 OE2 GLU A 19 1.622 22.117 -19.211 1.00 41.42 O ATOM 0 H GLU A 19 -3.554 22.711 -19.151 1.00 22.43 H new ATOM 0 HA GLU A 19 -1.832 24.501 -20.589 1.00 45.34 H new ATOM 0 HB2 GLU A 19 -1.644 21.950 -19.560 1.00 11.24 H new ATOM 0 HB3 GLU A 19 -1.855 21.614 -21.267 1.00 11.24 H new ATOM 0 HG2 GLU A 19 0.395 21.847 -21.340 1.00 62.21 H new ATOM 0 HG3 GLU A 19 0.027 23.558 -21.434 1.00 62.21 H new ATOM 270 N HIS A 20 -4.364 23.182 -22.098 1.00 24.21 N ATOM 271 CA HIS A 20 -5.117 23.139 -23.346 1.00 41.42 C ATOM 272 C HIS A 20 -5.597 24.533 -23.739 1.00 4.51 C ATOM 273 O HIS A 20 -5.694 24.857 -24.923 1.00 1.02 O ATOM 274 CB HIS A 20 -6.312 22.195 -23.214 1.00 23.34 C ATOM 275 CG HIS A 20 -6.135 20.900 -23.945 1.00 35.40 C ATOM 276 ND1 HIS A 20 -6.171 20.801 -25.320 1.00 33.21 N ATOM 277 CD2 HIS A 20 -5.919 19.645 -23.485 1.00 12.34 C ATOM 278 CE1 HIS A 20 -5.987 19.541 -25.674 1.00 4.55 C ATOM 279 NE2 HIS A 20 -5.831 18.820 -24.578 1.00 65.34 N ATOM 0 H HIS A 20 -4.884 22.863 -21.281 1.00 24.21 H new ATOM 0 HA HIS A 20 -4.455 22.767 -24.128 1.00 41.42 H new ATOM 0 HB2 HIS A 20 -6.485 21.986 -22.158 1.00 23.34 H new ATOM 0 HB3 HIS A 20 -7.204 22.696 -23.590 1.00 23.34 H new ATOM 0 HD2 HIS A 20 -5.832 19.348 -22.450 1.00 12.34 H new ATOM 0 HE1 HIS A 20 -5.968 19.165 -26.686 1.00 4.55 H new ATOM 0 HE2 HIS A 20 -5.671 17.813 -24.549 1.00 65.34 H new ATOM 287 N PHE A 21 -5.896 25.355 -22.738 1.00 21.31 N ATOM 288 CA PHE A 21 -6.367 26.713 -22.979 1.00 13.53 C ATOM 289 C PHE A 21 -5.209 27.706 -22.942 1.00 64.44 C ATOM 290 O PHE A 21 -5.356 28.866 -23.240 1.00 62.01 O ATOM 291 CB PHE A 21 -7.420 27.103 -21.938 1.00 64.24 C ATOM 292 CG PHE A 21 -8.787 26.556 -22.235 1.00 42.43 C ATOM 293 CD1 PHE A 21 -9.101 25.240 -21.937 1.00 14.52 C ATOM 294 CD2 PHE A 21 -9.757 27.359 -22.813 1.00 74.35 C ATOM 295 CE1 PHE A 21 -10.359 24.735 -22.208 1.00 63.43 C ATOM 296 CE2 PHE A 21 -11.016 26.859 -23.087 1.00 34.51 C ATOM 297 CZ PHE A 21 -11.317 25.545 -22.785 1.00 71.41 C ATOM 0 H PHE A 21 -5.820 25.104 -21.752 1.00 21.31 H new ATOM 0 HA PHE A 21 -6.817 26.743 -23.971 1.00 13.53 H new ATOM 0 HB2 PHE A 21 -7.100 26.748 -20.958 1.00 64.24 H new ATOM 0 HB3 PHE A 21 -7.477 28.190 -21.880 1.00 64.24 H new ATOM 0 HD1 PHE A 21 -8.355 24.601 -21.488 1.00 14.52 H new ATOM 0 HD2 PHE A 21 -9.527 28.387 -23.052 1.00 74.35 H new ATOM 0 HE1 PHE A 21 -10.592 23.708 -21.969 1.00 63.43 H new ATOM 0 HE2 PHE A 21 -11.764 27.495 -23.537 1.00 34.51 H new ATOM 0 HZ PHE A 21 -12.300 25.152 -23.000 1.00 71.41 H new HETATM 307 N NH2 A 22 -3.865 27.149 -22.510 1.00 61.14 N TER 310 NH2 A 22