USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 138 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 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 129:sc= -1.42! (180deg=-1.6!) USER MOD Single : A 5 HIS : no HD1:sc=-0.00635 X(o=-0.0064,f=-0.4) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -146:sc= -0.787 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.920 2.211 -2.154 1.00 0.00 N ATOM 2 CA GLY A 1 -1.942 2.666 -3.080 1.00 0.00 C ATOM 3 C GLY A 1 -1.573 2.313 -4.522 1.00 0.00 C ATOM 4 O GLY A 1 -2.403 1.799 -5.271 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.641 2.996 -1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.898 2.210 -2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.068 3.745 -2.987 1.00 0.00 H new ATOM 8 N GLY A 2 -0.327 2.602 -4.868 1.00 0.00 N ATOM 9 CA GLY A 2 0.163 2.320 -6.207 1.00 0.00 C ATOM 10 C GLY A 2 1.436 3.115 -6.503 1.00 0.00 C ATOM 11 O GLY A 2 1.407 4.345 -6.548 1.00 0.00 O ATOM 0 H GLY A 2 0.358 3.029 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.364 1.253 -6.307 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.605 2.570 -6.939 1.00 0.00 H new ATOM 15 N ALA A 3 2.521 2.382 -6.698 1.00 0.00 N ATOM 16 CA ALA A 3 3.802 3.003 -6.989 1.00 0.00 C ATOM 17 C ALA A 3 4.143 4.002 -5.882 1.00 0.00 C ATOM 18 O ALA A 3 3.567 5.087 -5.820 1.00 0.00 O ATOM 19 CB ALA A 3 3.749 3.659 -8.370 1.00 0.00 C ATOM 0 H ALA A 3 2.540 1.363 -6.660 1.00 0.00 H new ATOM 0 HA ALA A 3 4.594 2.255 -7.013 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.710 4.125 -8.589 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.533 2.902 -9.124 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.967 4.418 -8.383 1.00 0.00 H new ATOM 25 N GLY A 4 5.078 3.600 -5.033 1.00 0.00 N ATOM 26 CA GLY A 4 5.502 4.446 -3.931 1.00 0.00 C ATOM 27 C GLY A 4 6.860 3.998 -3.386 1.00 0.00 C ATOM 28 O GLY A 4 7.677 3.447 -4.122 1.00 0.00 O ATOM 0 H GLY A 4 5.554 2.699 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.564 5.481 -4.266 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.758 4.413 -3.135 1.00 0.00 H new ATOM 32 N HIS A 5 7.058 4.250 -2.100 1.00 0.00 N ATOM 33 CA HIS A 5 8.302 3.879 -1.448 1.00 0.00 C ATOM 34 C HIS A 5 8.003 2.986 -0.242 1.00 0.00 C ATOM 35 O HIS A 5 8.588 1.913 -0.099 1.00 0.00 O ATOM 36 CB HIS A 5 9.114 5.122 -1.079 1.00 0.00 C ATOM 37 CG HIS A 5 9.259 6.117 -2.204 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.572 5.745 -3.500 1.00 0.00 N ATOM 39 CD2 HIS A 5 9.131 7.475 -2.215 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.627 6.836 -4.247 1.00 0.00 C ATOM 41 NE2 HIS A 5 9.354 7.908 -3.450 1.00 0.00 N ATOM 0 H HIS A 5 6.378 4.707 -1.493 1.00 0.00 H new ATOM 0 HA HIS A 5 8.921 3.304 -2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.639 5.615 -0.231 1.00 0.00 H new ATOM 0 HB3 HIS A 5 10.106 4.811 -0.752 1.00 0.00 H new ATOM 0 HD2 HIS A 5 8.889 8.093 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 5 9.849 6.871 -5.303 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.326 8.882 -3.753 1.00 0.00 H new ATOM 49 N VAL A 6 7.092 3.460 0.594 1.00 0.00 N ATOM 50 CA VAL A 6 6.708 2.719 1.783 1.00 0.00 C ATOM 51 C VAL A 6 5.439 1.916 1.489 1.00 0.00 C ATOM 52 O VAL A 6 4.650 2.290 0.624 1.00 0.00 O ATOM 53 CB VAL A 6 6.551 3.674 2.968 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.156 3.555 3.587 1.00 0.00 C ATOM 55 CG2 VAL A 6 7.638 3.431 4.015 1.00 0.00 C ATOM 0 H VAL A 6 6.608 4.349 0.471 1.00 0.00 H new ATOM 0 HA VAL A 6 7.487 2.008 2.058 1.00 0.00 H new ATOM 0 HB VAL A 6 6.666 4.692 2.596 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.071 4.244 4.427 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.403 3.801 2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.999 2.535 3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.503 4.123 4.847 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.569 2.406 4.380 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.618 3.590 3.566 1.00 0.00 H new ATOM 65 N PRO A 7 5.278 0.798 2.248 1.00 0.00 N ATOM 66 CA PRO A 7 4.120 -0.062 2.077 1.00 0.00 C ATOM 67 C PRO A 7 2.870 0.575 2.691 1.00 0.00 C ATOM 68 O PRO A 7 2.868 0.943 3.864 1.00 0.00 O ATOM 69 CB PRO A 7 4.502 -1.375 2.740 1.00 0.00 C ATOM 70 CG PRO A 7 5.671 -1.053 3.657 1.00 0.00 C ATOM 71 CD PRO A 7 6.193 0.324 3.282 1.00 0.00 C ATOM 0 HA PRO A 7 3.865 -0.220 1.029 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.665 -1.786 3.304 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.783 -2.121 1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.354 -1.070 4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.457 -1.801 3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.199 0.993 4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.217 0.272 2.911 1.00 0.00 H new ATOM 79 N GLU A 8 1.837 0.687 1.868 1.00 0.00 N ATOM 80 CA GLU A 8 0.585 1.273 2.314 1.00 0.00 C ATOM 81 C GLU A 8 -0.338 0.190 2.875 1.00 0.00 C ATOM 82 O GLU A 8 -1.558 0.282 2.750 1.00 0.00 O ATOM 83 CB GLU A 8 -0.096 2.040 1.179 1.00 0.00 C ATOM 84 CG GLU A 8 -0.059 1.239 -0.124 1.00 0.00 C ATOM 85 CD GLU A 8 -1.239 1.604 -1.026 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.401 1.470 -0.614 1.00 0.00 O ATOM 0 H GLU A 8 1.842 0.382 0.895 1.00 0.00 H new ATOM 0 HA GLU A 8 0.803 1.985 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.130 2.254 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.401 2.999 1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.877 1.433 -0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.084 0.173 0.100 1.00 0.00 H new ATOM 93 N TYR A 9 0.280 -0.812 3.484 1.00 0.00 N ATOM 94 CA TYR A 9 -0.470 -1.912 4.065 1.00 0.00 C ATOM 95 C TYR A 9 -1.061 -1.517 5.420 1.00 0.00 C ATOM 96 O TYR A 9 -0.449 -1.750 6.460 1.00 0.00 O ATOM 97 CB TYR A 9 0.536 -3.047 4.273 1.00 0.00 C ATOM 98 CG TYR A 9 0.983 -3.725 2.977 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.726 -3.022 2.050 1.00 0.00 C ATOM 100 CD2 TYR A 9 0.645 -5.041 2.734 1.00 0.00 C ATOM 101 CE1 TYR A 9 2.148 -3.661 0.830 1.00 0.00 C ATOM 102 CE2 TYR A 9 1.066 -5.680 1.515 1.00 0.00 C ATOM 103 CZ TYR A 9 1.798 -4.959 0.623 1.00 0.00 C ATOM 104 OH TYR A 9 2.196 -5.562 -0.529 1.00 0.00 O ATOM 0 H TYR A 9 1.292 -0.885 3.587 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.295 -2.199 3.413 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.413 -2.652 4.786 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.093 -3.796 4.929 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.991 -1.992 2.240 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.064 -5.592 3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.729 -3.122 0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.807 -6.709 1.313 1.00 0.00 H new ATOM 0 HH TYR A 9 1.876 -6.488 -0.541 1.00 0.00 H new ATOM 114 N PHE A 10 -2.246 -0.926 5.363 1.00 0.00 N ATOM 115 CA PHE A 10 -2.927 -0.496 6.572 1.00 0.00 C ATOM 116 C PHE A 10 -4.207 -1.303 6.797 1.00 0.00 C ATOM 117 O PHE A 10 -4.715 -1.369 7.914 1.00 0.00 O ATOM 118 CB PHE A 10 -3.294 0.977 6.379 1.00 0.00 C ATOM 119 CG PHE A 10 -3.507 1.380 4.919 1.00 0.00 C ATOM 120 CD1 PHE A 10 -4.491 0.792 4.189 1.00 0.00 C ATOM 121 CD2 PHE A 10 -2.710 2.326 4.351 1.00 0.00 C ATOM 122 CE1 PHE A 10 -4.689 1.166 2.833 1.00 0.00 C ATOM 123 CE2 PHE A 10 -2.909 2.699 2.996 1.00 0.00 C ATOM 124 CZ PHE A 10 -3.893 2.111 2.265 1.00 0.00 C ATOM 0 H PHE A 10 -2.752 -0.735 4.498 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.280 -0.644 7.436 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.204 1.191 6.940 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.504 1.596 6.804 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.122 0.041 4.640 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.927 2.792 4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.472 0.700 2.253 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.278 3.451 2.545 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.042 2.394 1.234 1.00 0.00 H new ATOM 134 N VAL A 11 -4.692 -1.896 5.716 1.00 0.00 N ATOM 135 CA VAL A 11 -5.903 -2.696 5.780 1.00 0.00 C ATOM 136 C VAL A 11 -5.624 -4.084 5.202 1.00 0.00 C ATOM 137 O VAL A 11 -4.469 -4.456 5.000 1.00 0.00 O ATOM 138 CB VAL A 11 -7.047 -1.972 5.069 1.00 0.00 C ATOM 139 CG1 VAL A 11 -7.258 -2.530 3.660 1.00 0.00 C ATOM 140 CG2 VAL A 11 -8.339 -2.048 5.887 1.00 0.00 C ATOM 0 H VAL A 11 -4.268 -1.838 4.790 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.216 -2.832 6.815 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.771 -0.922 4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.077 -1.998 3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.346 -2.400 3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.501 -3.591 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.136 -1.525 5.358 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.620 -3.092 6.027 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.182 -1.581 6.859 1.00 0.00 H new ATOM 150 N GLY A 12 -6.701 -4.814 4.953 1.00 0.00 N ATOM 151 CA GLY A 12 -6.586 -6.154 4.402 1.00 0.00 C ATOM 152 C GLY A 12 -7.343 -6.269 3.077 1.00 0.00 C ATOM 153 O GLY A 12 -7.242 -5.390 2.223 1.00 0.00 O ATOM 0 H GLY A 12 -7.658 -4.503 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.535 -6.398 4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.980 -6.879 5.114 1.00 0.00 H new ATOM 157 N ILE A 13 -8.083 -7.359 2.947 1.00 0.00 N ATOM 158 CA ILE A 13 -8.856 -7.601 1.739 1.00 0.00 C ATOM 159 C ILE A 13 -7.928 -7.538 0.524 1.00 0.00 C ATOM 160 O ILE A 13 -8.393 -7.479 -0.613 1.00 0.00 O ATOM 161 CB ILE A 13 -10.040 -6.636 1.661 1.00 0.00 C ATOM 162 CG1 ILE A 13 -9.628 -5.314 1.009 1.00 0.00 C ATOM 163 CG2 ILE A 13 -10.668 -6.423 3.040 1.00 0.00 C ATOM 164 CD1 ILE A 13 -10.837 -4.607 0.392 1.00 0.00 C ATOM 0 H ILE A 13 -8.165 -8.086 3.658 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.290 -8.601 1.756 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.804 -7.085 1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.164 -4.666 1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.880 -5.502 0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.507 -5.733 2.955 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.021 -7.377 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.923 -6.007 3.719 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.517 -3.670 -0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.284 -5.247 -0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.573 -4.399 1.169 1.00 0.00 H new ATOM 176 N GLY A 14 -6.634 -7.551 0.807 1.00 0.00 N ATOM 177 CA GLY A 14 -5.637 -7.495 -0.249 1.00 0.00 C ATOM 178 C GLY A 14 -5.829 -6.251 -1.120 1.00 0.00 C ATOM 179 O GLY A 14 -5.647 -6.305 -2.335 1.00 0.00 O ATOM 0 H GLY A 14 -6.253 -7.599 1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.639 -7.486 0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.706 -8.390 -0.867 1.00 0.00 H new ATOM 183 N THR A 15 -6.193 -5.160 -0.462 1.00 0.00 N ATOM 184 CA THR A 15 -6.412 -3.904 -1.161 1.00 0.00 C ATOM 185 C THR A 15 -5.110 -3.103 -1.236 1.00 0.00 C ATOM 186 O THR A 15 -4.620 -2.809 -2.325 1.00 0.00 O ATOM 187 CB THR A 15 -7.544 -3.159 -0.452 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.661 -3.315 -1.323 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.313 -1.647 -0.409 1.00 0.00 C ATOM 0 H THR A 15 -6.342 -5.119 0.546 1.00 0.00 H new ATOM 0 HA THR A 15 -6.714 -4.073 -2.195 1.00 0.00 H new ATOM 0 HB THR A 15 -7.648 -3.539 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.221 -2.511 -1.285 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.145 -1.166 0.105 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.386 -1.436 0.125 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.242 -1.261 -1.426 1.00 0.00 H new ATOM 197 N PRO A 16 -4.575 -2.762 -0.033 1.00 0.00 N ATOM 198 CA PRO A 16 -3.339 -2.001 0.047 1.00 0.00 C ATOM 199 C PRO A 16 -2.131 -2.879 -0.282 1.00 0.00 C ATOM 200 O PRO A 16 -1.302 -3.151 0.585 1.00 0.00 O ATOM 201 CB PRO A 16 -3.308 -1.453 1.465 1.00 0.00 C ATOM 202 CG PRO A 16 -4.282 -2.304 2.263 1.00 0.00 C ATOM 203 CD PRO A 16 -5.128 -3.092 1.276 1.00 0.00 C ATOM 0 HA PRO A 16 -3.295 -1.191 -0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.304 -1.512 1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.600 -0.403 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.743 -2.979 2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.914 -1.675 2.890 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.070 -4.163 1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.179 -2.812 1.344 1.00 0.00 H new ATOM 211 N ILE A 17 -2.069 -3.298 -1.537 1.00 0.00 N ATOM 212 CA ILE A 17 -0.975 -4.141 -1.991 1.00 0.00 C ATOM 213 C ILE A 17 -0.006 -3.303 -2.829 1.00 0.00 C ATOM 214 O ILE A 17 0.573 -3.797 -3.795 1.00 0.00 O ATOM 215 CB ILE A 17 -1.514 -5.371 -2.723 1.00 0.00 C ATOM 216 CG1 ILE A 17 -2.351 -6.243 -1.785 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.380 -6.159 -3.380 1.00 0.00 C ATOM 218 CD1 ILE A 17 -1.503 -6.769 -0.623 1.00 0.00 C ATOM 0 H ILE A 17 -2.758 -3.070 -2.254 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.413 -4.526 -1.140 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.174 -5.032 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.189 -5.665 -1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.773 -7.081 -2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.791 -7.028 -3.893 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.136 -5.523 -4.099 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.324 -6.488 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.122 -7.386 0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.680 -7.367 -1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.103 -5.929 -0.055 1.00 0.00 H new ATOM 230 N SER A 18 0.141 -2.048 -2.428 1.00 0.00 N ATOM 231 CA SER A 18 1.029 -1.137 -3.129 1.00 0.00 C ATOM 232 C SER A 18 1.831 -0.310 -2.123 1.00 0.00 C ATOM 233 O SER A 18 1.744 -0.537 -0.917 1.00 0.00 O ATOM 234 CB SER A 18 0.246 -0.218 -4.068 1.00 0.00 C ATOM 235 OG SER A 18 -0.527 -0.953 -5.013 1.00 0.00 O ATOM 0 H SER A 18 -0.341 -1.641 -1.626 1.00 0.00 H new ATOM 0 HA SER A 18 1.717 -1.728 -3.734 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.412 0.423 -3.482 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.940 0.436 -4.597 1.00 0.00 H new ATOM 0 HG SER A 18 -1.013 -0.330 -5.593 1.00 0.00 H new ATOM 241 N PHE A 19 2.596 0.633 -2.655 1.00 0.00 N ATOM 242 CA PHE A 19 3.413 1.494 -1.818 1.00 0.00 C ATOM 243 C PHE A 19 3.112 2.969 -2.093 1.00 0.00 C ATOM 244 O PHE A 19 2.842 3.350 -3.231 1.00 0.00 O ATOM 245 CB PHE A 19 4.873 1.208 -2.174 1.00 0.00 C ATOM 246 CG PHE A 19 5.371 -0.160 -1.705 1.00 0.00 C ATOM 247 CD1 PHE A 19 4.867 -1.294 -2.262 1.00 0.00 C ATOM 248 CD2 PHE A 19 6.319 -0.242 -0.732 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.330 -2.564 -1.827 1.00 0.00 C ATOM 250 CE2 PHE A 19 6.781 -1.512 -0.298 1.00 0.00 C ATOM 251 CZ PHE A 19 6.277 -2.647 -0.855 1.00 0.00 C ATOM 0 H PHE A 19 2.667 0.819 -3.655 1.00 0.00 H new ATOM 0 HA PHE A 19 3.205 1.298 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.993 1.276 -3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.502 1.982 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.115 -1.229 -3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.719 0.659 -0.290 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.930 -3.465 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.533 -1.578 0.475 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.629 -3.613 -0.525 1.00 0.00 H new ATOM 261 N TYR A 20 3.170 3.760 -1.031 1.00 0.00 N ATOM 262 CA TYR A 20 2.907 5.185 -1.143 1.00 0.00 C ATOM 263 C TYR A 20 4.167 5.999 -0.844 1.00 0.00 C ATOM 264 O TYR A 20 5.115 5.487 -0.250 1.00 0.00 O ATOM 265 CB TYR A 20 1.846 5.502 -0.088 1.00 0.00 C ATOM 266 CG TYR A 20 0.537 6.045 -0.665 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.525 7.258 -1.324 1.00 0.00 C ATOM 268 CD2 TYR A 20 -0.629 5.323 -0.527 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.707 7.769 -1.867 1.00 0.00 C ATOM 270 CE2 TYR A 20 -1.862 5.833 -1.070 1.00 0.00 C ATOM 271 CZ TYR A 20 -1.840 7.032 -1.714 1.00 0.00 C ATOM 272 OH TYR A 20 -3.003 7.515 -2.227 1.00 0.00 O ATOM 0 H TYR A 20 3.395 3.441 -0.089 1.00 0.00 H new ATOM 0 HA TYR A 20 2.581 5.438 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.633 4.597 0.481 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.252 6.231 0.613 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.439 7.823 -1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.618 4.374 -0.011 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.731 8.717 -2.384 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.782 5.277 -0.968 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.729 6.883 -2.044 1.00 0.00 H new ATOM 282 N GLY A 21 4.137 7.253 -1.271 1.00 0.00 N ATOM 283 CA GLY A 21 5.265 8.144 -1.056 1.00 0.00 C ATOM 284 C GLY A 21 5.182 9.365 -1.973 1.00 0.00 C ATOM 285 O GLY A 21 5.049 9.227 -3.188 1.00 0.00 O ATOM 0 H GLY A 21 3.350 7.673 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.284 8.467 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.196 7.609 -1.241 1.00 0.00 H new