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+ 134:sc= 0.049 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.0088) USER MOD Single : A 20 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.326 -0.781 0.646 1.00 14.44 N ATOM 2 CA GLY A 1 4.351 -0.083 -0.172 1.00 31.30 C ATOM 3 C GLY A 1 4.717 1.370 -0.399 1.00 24.15 C ATOM 4 O GLY A 1 5.429 1.972 0.407 1.00 34.44 O ATOM 0 H1 GLY A 1 4.834 -1.338 1.373 1.00 14.44 H new ATOM 0 H2 GLY A 1 5.891 -1.416 0.047 1.00 14.44 H new ATOM 0 H3 GLY A 1 5.953 -0.090 1.105 1.00 14.44 H new ATOM 0 HA2 GLY A 1 4.262 -0.587 -1.135 1.00 31.30 H new ATOM 0 HA3 GLY A 1 3.374 -0.137 0.308 1.00 31.30 H new ATOM 8 N LEU A 2 4.233 1.936 -1.498 1.00 62.15 N ATOM 9 CA LEU A 2 4.515 3.328 -1.830 1.00 43.23 C ATOM 10 C LEU A 2 4.010 4.262 -0.735 1.00 40.12 C ATOM 11 O LEU A 2 4.460 5.402 -0.621 1.00 2.33 O ATOM 12 CB LEU A 2 3.869 3.695 -3.167 1.00 45.35 C ATOM 13 CG LEU A 2 4.674 3.346 -4.420 1.00 4.11 C ATOM 14 CD1 LEU A 2 4.886 1.843 -4.517 1.00 14.22 C ATOM 15 CD2 LEU A 2 3.976 3.870 -5.666 1.00 74.11 C ATOM 0 H LEU A 2 3.643 1.452 -2.175 1.00 62.15 H new ATOM 0 HA LEU A 2 5.596 3.445 -1.912 1.00 43.23 H new ATOM 0 HB2 LEU A 2 2.902 3.195 -3.230 1.00 45.35 H new ATOM 0 HB3 LEU A 2 3.675 4.768 -3.171 1.00 45.35 H new ATOM 0 HG LEU A 2 5.650 3.826 -4.347 1.00 4.11 H new ATOM 0 HD11 LEU A 2 5.460 1.614 -5.415 1.00 14.22 H new ATOM 0 HD12 LEU A 2 5.430 1.495 -3.639 1.00 14.22 H new ATOM 0 HD13 LEU A 2 3.919 1.342 -4.567 1.00 14.22 H new ATOM 0 HD21 LEU A 2 4.563 3.612 -6.547 1.00 74.11 H new ATOM 0 HD22 LEU A 2 2.986 3.420 -5.745 1.00 74.11 H new ATOM 0 HD23 LEU A 2 3.878 4.954 -5.599 1.00 74.11 H new ATOM 27 N PHE A 3 3.074 3.770 0.069 1.00 14.22 N ATOM 28 CA PHE A 3 2.508 4.560 1.157 1.00 52.24 C ATOM 29 C PHE A 3 3.296 4.353 2.447 1.00 41.14 C ATOM 30 O PHE A 3 3.325 5.223 3.316 1.00 53.00 O ATOM 31 CB PHE A 3 1.040 4.187 1.377 1.00 64.43 C ATOM 32 CG PHE A 3 0.581 4.373 2.794 1.00 14.23 C ATOM 33 CD1 PHE A 3 0.055 5.585 3.212 1.00 2.33 C ATOM 34 CD2 PHE A 3 0.673 3.336 3.709 1.00 41.42 C ATOM 35 CE1 PHE A 3 -0.368 5.760 4.516 1.00 21.34 C ATOM 36 CE2 PHE A 3 0.251 3.505 5.014 1.00 21.12 C ATOM 37 CZ PHE A 3 -0.271 4.718 5.418 1.00 20.11 C ATOM 0 H PHE A 3 2.691 2.828 -0.012 1.00 14.22 H new ATOM 0 HA PHE A 3 2.570 5.612 0.879 1.00 52.24 H new ATOM 0 HB2 PHE A 3 0.417 4.793 0.719 1.00 64.43 H new ATOM 0 HB3 PHE A 3 0.891 3.147 1.089 1.00 64.43 H new ATOM 0 HD1 PHE A 3 -0.025 6.402 2.511 1.00 2.33 H new ATOM 0 HD2 PHE A 3 1.079 2.385 3.398 1.00 41.42 H new ATOM 0 HE1 PHE A 3 -0.774 6.710 4.830 1.00 21.34 H new ATOM 0 HE2 PHE A 3 0.329 2.689 5.717 1.00 21.12 H new ATOM 0 HZ PHE A 3 -0.603 4.852 6.437 1.00 20.11 H new ATOM 47 N GLY A 4 3.935 3.193 2.563 1.00 30.21 N ATOM 48 CA GLY A 4 4.714 2.891 3.749 1.00 23.05 C ATOM 49 C GLY A 4 6.168 3.297 3.607 1.00 31.30 C ATOM 50 O GLY A 4 6.884 3.426 4.600 1.00 41.21 O ATOM 0 H GLY A 4 3.927 2.457 1.857 1.00 30.21 H new ATOM 0 HA2 GLY A 4 4.279 3.405 4.606 1.00 23.05 H new ATOM 0 HA3 GLY A 4 4.657 1.822 3.955 1.00 23.05 H new ATOM 54 N VAL A 5 6.606 3.497 2.368 1.00 22.41 N ATOM 55 CA VAL A 5 7.984 3.889 2.099 1.00 43.32 C ATOM 56 C VAL A 5 8.158 5.400 2.213 1.00 33.44 C ATOM 57 O VAL A 5 9.251 5.890 2.497 1.00 2.43 O ATOM 58 CB VAL A 5 8.433 3.437 0.697 1.00 50.05 C ATOM 59 CG1 VAL A 5 9.853 3.902 0.414 1.00 3.52 C ATOM 60 CG2 VAL A 5 8.322 1.926 0.564 1.00 61.32 C ATOM 0 H VAL A 5 6.026 3.394 1.535 1.00 22.41 H new ATOM 0 HA VAL A 5 8.605 3.397 2.848 1.00 43.32 H new ATOM 0 HB VAL A 5 7.773 3.894 -0.041 1.00 50.05 H new ATOM 0 HG11 VAL A 5 10.152 3.573 -0.581 1.00 3.52 H new ATOM 0 HG12 VAL A 5 9.897 4.990 0.465 1.00 3.52 H new ATOM 0 HG13 VAL A 5 10.530 3.477 1.155 1.00 3.52 H new ATOM 0 HG21 VAL A 5 8.643 1.624 -0.433 1.00 61.32 H new ATOM 0 HG22 VAL A 5 8.956 1.447 1.310 1.00 61.32 H new ATOM 0 HG23 VAL A 5 7.287 1.622 0.719 1.00 61.32 H new ATOM 70 N LEU A 6 7.072 6.133 1.991 1.00 23.42 N ATOM 71 CA LEU A 6 7.103 7.589 2.070 1.00 22.10 C ATOM 72 C LEU A 6 7.547 8.050 3.455 1.00 51.14 C ATOM 73 O LEU A 6 8.090 9.143 3.611 1.00 12.31 O ATOM 74 CB LEU A 6 5.724 8.166 1.745 1.00 4.32 C ATOM 75 CG LEU A 6 5.689 9.260 0.677 1.00 3.13 C ATOM 76 CD1 LEU A 6 4.254 9.656 0.365 1.00 24.24 C ATOM 77 CD2 LEU A 6 6.493 10.471 1.128 1.00 14.51 C ATOM 0 H LEU A 6 6.160 5.743 1.755 1.00 23.42 H new ATOM 0 HA LEU A 6 7.824 7.953 1.338 1.00 22.10 H new ATOM 0 HB2 LEU A 6 5.078 7.350 1.422 1.00 4.32 H new ATOM 0 HB3 LEU A 6 5.295 8.568 2.663 1.00 4.32 H new ATOM 0 HG LEU A 6 6.141 8.867 -0.234 1.00 3.13 H new ATOM 0 HD11 LEU A 6 4.249 10.435 -0.397 1.00 24.24 H new ATOM 0 HD12 LEU A 6 3.708 8.787 -0.002 1.00 24.24 H new ATOM 0 HD13 LEU A 6 3.775 10.030 1.270 1.00 24.24 H new ATOM 0 HD21 LEU A 6 6.457 11.240 0.356 1.00 14.51 H new ATOM 0 HD22 LEU A 6 6.070 10.865 2.052 1.00 14.51 H new ATOM 0 HD23 LEU A 6 7.528 10.177 1.299 1.00 14.51 H new ATOM 89 N ALA A 7 7.314 7.208 4.456 1.00 71.10 N ATOM 90 CA ALA A 7 7.693 7.527 5.827 1.00 43.24 C ATOM 91 C ALA A 7 9.154 7.175 6.088 1.00 12.21 C ATOM 92 O ALA A 7 9.794 7.751 6.968 1.00 23.10 O ATOM 93 CB ALA A 7 6.789 6.797 6.808 1.00 14.23 C ATOM 0 H ALA A 7 6.864 6.299 4.343 1.00 71.10 H new ATOM 0 HA ALA A 7 7.574 8.601 5.971 1.00 43.24 H new ATOM 0 HB1 ALA A 7 7.084 7.045 7.828 1.00 14.23 H new ATOM 0 HB2 ALA A 7 5.755 7.101 6.645 1.00 14.23 H new ATOM 0 HB3 ALA A 7 6.880 5.722 6.655 1.00 14.23 H new ATOM 99 N LYS A 8 9.676 6.226 5.319 1.00 74.31 N ATOM 100 CA LYS A 8 11.061 5.796 5.466 1.00 2.42 C ATOM 101 C LYS A 8 12.017 6.972 5.288 1.00 32.13 C ATOM 102 O LYS A 8 13.129 6.966 5.816 1.00 63.14 O ATOM 103 CB LYS A 8 11.388 4.701 4.449 1.00 43.13 C ATOM 104 CG LYS A 8 11.826 3.392 5.083 1.00 2.53 C ATOM 105 CD LYS A 8 13.200 3.514 5.721 1.00 12.44 C ATOM 106 CE LYS A 8 13.649 2.197 6.334 1.00 33.41 C ATOM 107 NZ LYS A 8 15.075 1.900 6.028 1.00 65.14 N ATOM 0 H LYS A 8 9.160 5.739 4.586 1.00 74.31 H new ATOM 0 HA LYS A 8 11.186 5.397 6.473 1.00 2.42 H new ATOM 0 HB2 LYS A 8 10.510 4.519 3.829 1.00 43.13 H new ATOM 0 HB3 LYS A 8 12.178 5.056 3.787 1.00 43.13 H new ATOM 0 HG2 LYS A 8 11.099 3.091 5.837 1.00 2.53 H new ATOM 0 HG3 LYS A 8 11.844 2.608 4.326 1.00 2.53 H new ATOM 0 HD2 LYS A 8 13.924 3.833 4.971 1.00 12.44 H new ATOM 0 HD3 LYS A 8 13.178 4.286 6.490 1.00 12.44 H new ATOM 0 HE2 LYS A 8 13.509 2.233 7.414 1.00 33.41 H new ATOM 0 HE3 LYS A 8 13.021 1.389 5.958 1.00 33.41 H new ATOM 0 HZ1 LYS A 8 15.342 0.994 6.464 1.00 65.14 H new ATOM 0 HZ2 LYS A 8 15.204 1.840 4.998 1.00 65.14 H new ATOM 0 HZ3 LYS A 8 15.677 2.658 6.409 1.00 65.14 H new ATOM 121 N VAL A 9 11.575 7.980 4.543 1.00 2.32 N ATOM 122 CA VAL A 9 12.390 9.164 4.298 1.00 4.12 C ATOM 123 C VAL A 9 12.761 9.856 5.605 1.00 0.20 C ATOM 124 O VAL A 9 13.897 10.292 5.788 1.00 42.01 O ATOM 125 CB VAL A 9 11.661 10.169 3.387 1.00 61.03 C ATOM 126 CG1 VAL A 9 12.594 11.301 2.986 1.00 44.15 C ATOM 127 CG2 VAL A 9 11.103 9.466 2.158 1.00 25.03 C ATOM 0 H VAL A 9 10.657 8.000 4.099 1.00 2.32 H new ATOM 0 HA VAL A 9 13.298 8.825 3.799 1.00 4.12 H new ATOM 0 HB VAL A 9 10.827 10.598 3.942 1.00 61.03 H new ATOM 0 HG11 VAL A 9 12.061 12.001 2.342 1.00 44.15 H new ATOM 0 HG12 VAL A 9 12.940 11.821 3.879 1.00 44.15 H new ATOM 0 HG13 VAL A 9 13.450 10.894 2.448 1.00 44.15 H new ATOM 0 HG21 VAL A 9 10.591 10.191 1.525 1.00 25.03 H new ATOM 0 HG22 VAL A 9 11.919 9.008 1.599 1.00 25.03 H new ATOM 0 HG23 VAL A 9 10.399 8.694 2.469 1.00 25.03 H new ATOM 137 N ALA A 10 11.794 9.953 6.512 1.00 42.23 N ATOM 138 CA ALA A 10 12.019 10.590 7.803 1.00 4.14 C ATOM 139 C ALA A 10 12.684 9.627 8.782 1.00 53.43 C ATOM 140 O ALA A 10 13.341 10.049 9.733 1.00 54.41 O ATOM 141 CB ALA A 10 10.706 11.103 8.375 1.00 50.42 C ATOM 0 H ALA A 10 10.847 9.598 6.376 1.00 42.23 H new ATOM 0 HA ALA A 10 12.691 11.435 7.651 1.00 4.14 H new ATOM 0 HB1 ALA A 10 10.890 11.576 9.340 1.00 50.42 H new ATOM 0 HB2 ALA A 10 10.271 11.831 7.690 1.00 50.42 H new ATOM 0 HB3 ALA A 10 10.016 10.270 8.505 1.00 50.42 H new ATOM 147 N ALA A 11 12.508 8.332 8.542 1.00 53.11 N ATOM 148 CA ALA A 11 13.091 7.310 9.401 1.00 24.24 C ATOM 149 C ALA A 11 14.562 7.085 9.067 1.00 41.34 C ATOM 150 O ALA A 11 15.337 6.623 9.905 1.00 74.21 O ATOM 151 CB ALA A 11 12.315 6.008 9.275 1.00 33.41 C ATOM 0 H ALA A 11 11.966 7.966 7.759 1.00 53.11 H new ATOM 0 HA ALA A 11 13.028 7.659 10.432 1.00 24.24 H new ATOM 0 HB1 ALA A 11 12.762 5.254 9.923 1.00 33.41 H new ATOM 0 HB2 ALA A 11 11.279 6.172 9.571 1.00 33.41 H new ATOM 0 HB3 ALA A 11 12.347 5.664 8.241 1.00 33.41 H new ATOM 157 N HIS A 12 14.941 7.415 7.836 1.00 41.12 N ATOM 158 CA HIS A 12 16.320 7.249 7.390 1.00 0.03 C ATOM 159 C HIS A 12 16.659 8.249 6.289 1.00 4.23 C ATOM 160 O HIS A 12 17.056 7.822 5.222 1.00 12.15 O ATOM 161 CB HIS A 12 16.548 5.823 6.888 1.00 53.02 C ATOM 162 CG HIS A 12 17.974 5.375 6.983 1.00 53.03 C ATOM 163 ND1 HIS A 12 18.398 4.125 6.585 1.00 71.23 N ATOM 164 CD2 HIS A 12 19.076 6.019 7.432 1.00 10.23 C ATOM 165 CE1 HIS A 12 19.699 4.019 6.787 1.00 60.31 C ATOM 166 NE2 HIS A 12 20.135 5.155 7.300 1.00 11.02 N ATOM 0 H HIS A 12 14.313 7.799 7.130 1.00 41.12 H new ATOM 0 HA HIS A 12 16.976 7.436 8.240 1.00 0.03 H new ATOM 0 HB2 HIS A 12 15.922 5.140 7.463 1.00 53.02 H new ATOM 0 HB3 HIS A 12 16.223 5.756 5.850 1.00 53.02 H new ATOM 0 HD2 HIS A 12 19.115 7.025 7.822 1.00 10.23 H new ATOM 0 HE1 HIS A 12 20.303 3.151 6.570 1.00 60.31 H new ATOM 0 HE2 HIS A 12 21.101 5.358 7.556 1.00 11.02 H new HETATM 174 N I4G A 13 16.463 9.740 6.638 1.00 2.15 N HETATM 175 CB I4G A 13 16.746 10.822 5.684 1.00 31.33 C HETATM 176 CG I4G A 13 18.104 10.614 4.968 1.00 63.44 C HETATM 177 CD1 I4G A 13 18.552 11.893 4.221 1.00 52.34 C HETATM 178 CD2 I4G A 13 19.180 10.210 5.995 1.00 22.21 C HETATM 179 CA I4G A 13 16.101 10.209 7.988 1.00 53.44 C HETATM 180 C I4G A 13 17.066 9.812 9.078 1.00 75.31 C HETATM 181 O I4G A 13 18.192 9.380 8.832 1.00 51.02 O ATOM 193 N VAL A 14 16.592 9.935 10.314 1.00 24.20 N ATOM 194 CA VAL A 14 17.387 9.560 11.478 1.00 40.14 C ATOM 195 C VAL A 14 16.521 8.903 12.546 1.00 32.21 C ATOM 196 O VAL A 14 16.845 8.939 13.732 1.00 2.43 O ATOM 197 CB VAL A 14 18.098 10.782 12.089 1.00 50.12 C ATOM 198 CG1 VAL A 14 19.231 10.339 13.002 1.00 13.54 C ATOM 199 CG2 VAL A 14 18.615 11.701 10.992 1.00 14.01 C ATOM 0 H VAL A 14 15.662 10.291 10.535 1.00 24.20 H new ATOM 0 HA VAL A 14 18.137 8.848 11.133 1.00 40.14 H new ATOM 0 HB VAL A 14 17.377 11.338 12.688 1.00 50.12 H new ATOM 0 HG11 VAL A 14 19.722 11.216 13.425 1.00 13.54 H new ATOM 0 HG12 VAL A 14 18.830 9.724 13.808 1.00 13.54 H new ATOM 0 HG13 VAL A 14 19.955 9.759 12.429 1.00 13.54 H new ATOM 0 HG21 VAL A 14 19.115 12.559 11.442 1.00 14.01 H new ATOM 0 HG22 VAL A 14 19.322 11.157 10.365 1.00 14.01 H new ATOM 0 HG23 VAL A 14 17.780 12.046 10.382 1.00 14.01 H new ATOM 209 N GLY A 15 15.416 8.301 12.117 1.00 72.43 N ATOM 210 CA GLY A 15 14.519 7.643 13.049 1.00 23.32 C ATOM 211 C GLY A 15 15.209 6.552 13.845 1.00 53.11 C ATOM 212 O GLY A 15 15.072 6.485 15.066 1.00 71.40 O ATOM 0 H GLY A 15 15.126 8.257 11.140 1.00 72.43 H new ATOM 0 HA2 GLY A 15 14.106 8.383 13.735 1.00 23.32 H new ATOM 0 HA3 GLY A 15 13.681 7.214 12.500 1.00 23.32 H new ATOM 216 N ALA A 16 15.951 5.695 13.151 1.00 34.14 N ATOM 217 CA ALA A 16 16.664 4.602 13.801 1.00 11.41 C ATOM 218 C ALA A 16 17.510 5.113 14.963 1.00 51.05 C ATOM 219 O ALA A 16 17.193 4.870 16.127 1.00 21.33 O ATOM 220 CB ALA A 16 17.536 3.868 12.793 1.00 11.23 C ATOM 0 H ALA A 16 16.074 5.737 12.139 1.00 34.14 H new ATOM 0 HA ALA A 16 15.926 3.906 14.201 1.00 11.41 H new ATOM 0 HB1 ALA A 16 18.063 3.054 13.292 1.00 11.23 H new ATOM 0 HB2 ALA A 16 16.910 3.462 11.998 1.00 11.23 H new ATOM 0 HB3 ALA A 16 18.261 4.561 12.366 1.00 11.23 H new ATOM 226 N ILE A 17 18.587 5.821 14.638 1.00 74.32 N ATOM 227 CA ILE A 17 19.477 6.365 15.655 1.00 44.52 C ATOM 228 C ILE A 17 18.699 7.160 16.699 1.00 65.34 C ATOM 229 O ILE A 17 19.062 7.181 17.874 1.00 31.54 O ATOM 230 CB ILE A 17 20.554 7.274 15.032 1.00 31.02 C ATOM 231 CG1 ILE A 17 21.377 6.495 14.004 1.00 2.22 C ATOM 232 CG2 ILE A 17 21.455 7.847 16.116 1.00 53.21 C ATOM 233 CD1 ILE A 17 22.163 7.381 13.063 1.00 54.23 C ATOM 0 H ILE A 17 18.864 6.031 13.679 1.00 74.32 H new ATOM 0 HA ILE A 17 19.963 5.516 16.136 1.00 44.52 H new ATOM 0 HB ILE A 17 20.060 8.101 14.523 1.00 31.02 H new ATOM 0 HG12 ILE A 17 22.067 5.834 14.528 1.00 2.22 H new ATOM 0 HG13 ILE A 17 20.709 5.861 13.421 1.00 2.22 H new ATOM 0 HG21 ILE A 17 22.211 8.487 15.660 1.00 53.21 H new ATOM 0 HG22 ILE A 17 20.857 8.432 16.814 1.00 53.21 H new ATOM 0 HG23 ILE A 17 21.944 7.033 16.651 1.00 53.21 H new ATOM 0 HD11 ILE A 17 22.722 6.761 12.362 1.00 54.23 H new ATOM 0 HD12 ILE A 17 21.478 8.025 12.511 1.00 54.23 H new ATOM 0 HD13 ILE A 17 22.856 7.996 13.637 1.00 54.23 H new ATOM 245 N ALA A 18 17.627 7.811 16.260 1.00 21.03 N ATOM 246 CA ALA A 18 16.795 8.604 17.157 1.00 22.52 C ATOM 247 C ALA A 18 16.176 7.732 18.245 1.00 41.40 C ATOM 248 O ALA A 18 16.333 8.005 19.435 1.00 63.24 O ATOM 249 CB ALA A 18 15.708 9.322 16.372 1.00 43.34 C ATOM 0 H ALA A 18 17.314 7.805 15.289 1.00 21.03 H new ATOM 0 HA ALA A 18 17.430 9.347 17.640 1.00 22.52 H new ATOM 0 HB1 ALA A 18 15.094 9.910 17.055 1.00 43.34 H new ATOM 0 HB2 ALA A 18 16.167 9.982 15.636 1.00 43.34 H new ATOM 0 HB3 ALA A 18 15.083 8.589 15.862 1.00 43.34 H new ATOM 255 N GLU A 19 15.472 6.685 17.828 1.00 33.24 N ATOM 256 CA GLU A 19 14.828 5.775 18.769 1.00 51.21 C ATOM 257 C GLU A 19 15.853 5.153 19.712 1.00 22.51 C ATOM 258 O GLU A 19 15.513 4.699 20.805 1.00 11.44 O ATOM 259 CB GLU A 19 14.077 4.675 18.016 1.00 61.01 C ATOM 260 CG GLU A 19 12.668 4.437 18.532 1.00 20.21 C ATOM 261 CD GLU A 19 12.406 2.980 18.861 1.00 75.14 C ATOM 262 OE1 GLU A 19 12.988 2.479 19.845 1.00 61.44 O ATOM 263 OE2 GLU A 19 11.617 2.341 18.133 1.00 54.22 O ATOM 0 H GLU A 19 15.333 6.446 16.846 1.00 33.24 H new ATOM 0 HA GLU A 19 14.117 6.350 19.362 1.00 51.21 H new ATOM 0 HB2 GLU A 19 14.028 4.938 16.959 1.00 61.01 H new ATOM 0 HB3 GLU A 19 14.643 3.746 18.088 1.00 61.01 H new ATOM 0 HG2 GLU A 19 12.505 5.042 19.424 1.00 20.21 H new ATOM 0 HG3 GLU A 19 11.950 4.772 17.784 1.00 20.21 H new ATOM 270 N HIS A 20 17.110 5.133 19.281 1.00 44.33 N ATOM 271 CA HIS A 20 18.186 4.566 20.086 1.00 4.40 C ATOM 272 C HIS A 20 18.396 5.378 21.361 1.00 63.11 C ATOM 273 O HIS A 20 18.371 4.835 22.466 1.00 62.04 O ATOM 274 CB HIS A 20 19.484 4.517 19.279 1.00 2.42 C ATOM 275 CG HIS A 20 20.128 3.165 19.262 1.00 50.22 C ATOM 276 ND1 HIS A 20 20.079 2.295 20.330 1.00 23.31 N ATOM 277 CD2 HIS A 20 20.837 2.535 18.296 1.00 32.54 C ATOM 278 CE1 HIS A 20 20.732 1.188 20.023 1.00 32.33 C ATOM 279 NE2 HIS A 20 21.201 1.308 18.794 1.00 32.43 N ATOM 0 H HIS A 20 17.409 5.503 18.379 1.00 44.33 H new ATOM 0 HA HIS A 20 17.902 3.551 20.365 1.00 4.40 H new ATOM 0 HB2 HIS A 20 19.277 4.825 18.254 1.00 2.42 H new ATOM 0 HB3 HIS A 20 20.187 5.240 19.693 1.00 2.42 H new ATOM 0 HD2 HIS A 20 21.072 2.925 17.317 1.00 32.54 H new ATOM 0 HE1 HIS A 20 20.860 0.331 20.667 1.00 32.33 H new ATOM 0 HE2 HIS A 20 21.745 0.604 18.296 1.00 32.43 H new ATOM 287 N PHE A 21 18.604 6.681 21.200 1.00 61.51 N ATOM 288 CA PHE A 21 18.820 7.567 22.338 1.00 62.43 C ATOM 289 C PHE A 21 17.551 7.695 23.175 1.00 4.45 C ATOM 290 O PHE A 21 17.479 7.244 24.293 1.00 52.14 O ATOM 291 CB PHE A 21 19.270 8.948 21.857 1.00 22.23 C ATOM 292 CG PHE A 21 20.722 9.007 21.478 1.00 23.01 C ATOM 293 CD1 PHE A 21 21.140 8.608 20.218 1.00 13.35 C ATOM 294 CD2 PHE A 21 21.670 9.462 22.381 1.00 72.30 C ATOM 295 CE1 PHE A 21 22.475 8.661 19.867 1.00 4.04 C ATOM 296 CE2 PHE A 21 23.007 9.517 22.035 1.00 10.14 C ATOM 297 CZ PHE A 21 23.410 9.117 20.776 1.00 0.15 C ATOM 0 H PHE A 21 18.628 7.146 20.293 1.00 61.51 H new ATOM 0 HA PHE A 21 19.603 7.135 22.961 1.00 62.43 H new ATOM 0 HB2 PHE A 21 18.666 9.239 20.997 1.00 22.23 H new ATOM 0 HB3 PHE A 21 19.078 9.678 22.643 1.00 22.23 H new ATOM 0 HD1 PHE A 21 20.414 8.252 19.503 1.00 13.35 H new ATOM 0 HD2 PHE A 21 21.360 9.777 23.366 1.00 72.30 H new ATOM 0 HE1 PHE A 21 22.788 8.346 18.882 1.00 4.04 H new ATOM 0 HE2 PHE A 21 23.736 9.872 22.748 1.00 10.14 H new ATOM 0 HZ PHE A 21 24.454 9.161 20.503 1.00 0.15 H new HETATM 307 N NH2 A 22 16.391 8.423 22.523 1.00 34.33 N TER 310 NH2 A 22