USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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+ 180:sc= -1.45 (180deg=-1.45) USER MOD Single : A 5 HIS : no HD1:sc=-0.00963 X(o=-0.0096,f=-0.0096) USER MOD Single : A 9 TYR OH : rot 150:sc= -0.537 USER MOD Single : A 15 THR OG1 : rot -160:sc=-0.00423 USER MOD Single : A 18 SER OG : rot 180:sc= -0.327 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.433 2.304 -2.005 1.00 0.00 N ATOM 2 CA GLY A 1 -1.099 3.181 -2.953 1.00 0.00 C ATOM 3 C GLY A 1 -0.944 2.661 -4.384 1.00 0.00 C ATOM 4 O GLY A 1 -1.886 2.114 -4.956 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.553 2.679 -1.042 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.157 3.257 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.682 4.185 -2.880 1.00 0.00 H new ATOM 8 N GLY A 2 0.252 2.850 -4.921 1.00 0.00 N ATOM 9 CA GLY A 2 0.543 2.407 -6.275 1.00 0.00 C ATOM 10 C GLY A 2 1.938 2.860 -6.712 1.00 0.00 C ATOM 11 O GLY A 2 2.155 4.040 -6.980 1.00 0.00 O ATOM 0 H GLY A 2 1.031 3.304 -4.444 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.476 1.320 -6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.204 2.806 -6.961 1.00 0.00 H new ATOM 15 N ALA A 3 2.846 1.898 -6.770 1.00 0.00 N ATOM 16 CA ALA A 3 4.214 2.183 -7.171 1.00 0.00 C ATOM 17 C ALA A 3 4.692 3.453 -6.466 1.00 0.00 C ATOM 18 O ALA A 3 4.649 4.540 -7.040 1.00 0.00 O ATOM 19 CB ALA A 3 4.285 2.300 -8.695 1.00 0.00 C ATOM 0 H ALA A 3 2.662 0.920 -6.546 1.00 0.00 H new ATOM 0 HA ALA A 3 4.879 1.371 -6.875 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.311 2.514 -8.996 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.962 1.362 -9.147 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.633 3.107 -9.029 1.00 0.00 H new ATOM 25 N GLY A 4 5.138 3.273 -5.231 1.00 0.00 N ATOM 26 CA GLY A 4 5.625 4.391 -4.441 1.00 0.00 C ATOM 27 C GLY A 4 6.964 4.056 -3.783 1.00 0.00 C ATOM 28 O GLY A 4 7.875 3.551 -4.440 1.00 0.00 O ATOM 0 H GLY A 4 5.172 2.370 -4.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.738 5.269 -5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.893 4.645 -3.675 1.00 0.00 H new ATOM 32 N HIS A 5 7.044 4.349 -2.493 1.00 0.00 N ATOM 33 CA HIS A 5 8.257 4.084 -1.739 1.00 0.00 C ATOM 34 C HIS A 5 7.918 3.270 -0.489 1.00 0.00 C ATOM 35 O HIS A 5 8.520 2.226 -0.241 1.00 0.00 O ATOM 36 CB HIS A 5 8.992 5.388 -1.416 1.00 0.00 C ATOM 37 CG HIS A 5 9.203 6.286 -2.611 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.879 5.874 -3.747 1.00 0.00 N ATOM 39 CD2 HIS A 5 8.822 7.575 -2.836 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.898 6.880 -4.609 1.00 0.00 C ATOM 41 NE2 HIS A 5 9.243 7.933 -4.043 1.00 0.00 N ATOM 0 H HIS A 5 6.288 4.767 -1.951 1.00 0.00 H new ATOM 0 HA HIS A 5 8.941 3.488 -2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.428 5.933 -0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.961 5.148 -0.979 1.00 0.00 H new ATOM 0 HD2 HIS A 5 8.271 8.200 -2.149 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.353 6.868 -5.589 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.100 8.846 -4.476 1.00 0.00 H new ATOM 49 N VAL A 6 6.953 3.777 0.265 1.00 0.00 N ATOM 50 CA VAL A 6 6.525 3.111 1.483 1.00 0.00 C ATOM 51 C VAL A 6 5.235 2.335 1.209 1.00 0.00 C ATOM 52 O VAL A 6 4.388 2.787 0.441 1.00 0.00 O ATOM 53 CB VAL A 6 6.382 4.129 2.615 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.730 3.495 3.844 1.00 0.00 C ATOM 55 CG2 VAL A 6 7.736 4.748 2.971 1.00 0.00 C ATOM 0 H VAL A 6 6.455 4.642 0.055 1.00 0.00 H new ATOM 0 HA VAL A 6 7.275 2.390 1.807 1.00 0.00 H new ATOM 0 HB VAL A 6 5.729 4.929 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.640 4.241 4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.739 3.125 3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.345 2.666 4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.606 5.468 3.779 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.422 3.964 3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.146 5.253 2.097 1.00 0.00 H new ATOM 65 N PRO A 7 5.124 1.152 1.869 1.00 0.00 N ATOM 66 CA PRO A 7 3.952 0.310 1.704 1.00 0.00 C ATOM 67 C PRO A 7 2.753 0.885 2.462 1.00 0.00 C ATOM 68 O PRO A 7 2.921 1.563 3.475 1.00 0.00 O ATOM 69 CB PRO A 7 4.375 -1.058 2.213 1.00 0.00 C ATOM 70 CG PRO A 7 5.608 -0.822 3.069 1.00 0.00 C ATOM 71 CD PRO A 7 6.108 0.585 2.786 1.00 0.00 C ATOM 0 HA PRO A 7 3.620 0.249 0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.578 -1.521 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.598 -1.731 1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.367 -0.936 4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.380 -1.556 2.837 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.179 1.171 3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.102 0.569 2.339 1.00 0.00 H new ATOM 79 N GLU A 8 1.570 0.593 1.944 1.00 0.00 N ATOM 80 CA GLU A 8 0.344 1.072 2.559 1.00 0.00 C ATOM 81 C GLU A 8 -0.303 -0.039 3.389 1.00 0.00 C ATOM 82 O GLU A 8 -0.990 0.236 4.371 1.00 0.00 O ATOM 83 CB GLU A 8 -0.629 1.603 1.504 1.00 0.00 C ATOM 84 CG GLU A 8 -0.220 1.145 0.102 1.00 0.00 C ATOM 85 CD GLU A 8 -1.084 1.816 -0.967 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.318 1.832 -0.848 1.00 0.00 O ATOM 0 H GLU A 8 1.434 0.030 1.104 1.00 0.00 H new ATOM 0 HA GLU A 8 0.594 1.898 3.224 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.637 1.253 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.654 2.692 1.542 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.829 1.384 -0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.317 0.062 0.026 1.00 0.00 H new ATOM 93 N TYR A 9 -0.059 -1.270 2.966 1.00 0.00 N ATOM 94 CA TYR A 9 -0.608 -2.423 3.658 1.00 0.00 C ATOM 95 C TYR A 9 -1.057 -2.050 5.073 1.00 0.00 C ATOM 96 O TYR A 9 -0.279 -2.147 6.020 1.00 0.00 O ATOM 97 CB TYR A 9 0.529 -3.442 3.748 1.00 0.00 C ATOM 98 CG TYR A 9 0.896 -4.085 2.410 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.735 -3.426 1.534 1.00 0.00 C ATOM 100 CD2 TYR A 9 0.389 -5.325 2.078 1.00 0.00 C ATOM 101 CE1 TYR A 9 2.080 -4.032 0.273 1.00 0.00 C ATOM 102 CE2 TYR A 9 0.734 -5.931 0.817 1.00 0.00 C ATOM 103 CZ TYR A 9 1.562 -5.254 -0.022 1.00 0.00 C ATOM 104 OH TYR A 9 1.888 -5.825 -1.212 1.00 0.00 O ATOM 0 H TYR A 9 0.512 -1.494 2.151 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.476 -2.812 3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.412 -2.951 4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.246 -4.226 4.450 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.133 -2.456 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.267 -5.841 2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.735 -3.527 -0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.344 -6.901 0.545 1.00 0.00 H new ATOM 0 HH TYR A 9 1.882 -6.801 -1.119 1.00 0.00 H new ATOM 114 N PHE A 10 -2.310 -1.632 5.170 1.00 0.00 N ATOM 115 CA PHE A 10 -2.872 -1.244 6.454 1.00 0.00 C ATOM 116 C PHE A 10 -4.088 -2.105 6.802 1.00 0.00 C ATOM 117 O PHE A 10 -4.335 -2.391 7.972 1.00 0.00 O ATOM 118 CB PHE A 10 -3.313 0.215 6.326 1.00 0.00 C ATOM 119 CG PHE A 10 -4.338 0.461 5.217 1.00 0.00 C ATOM 120 CD1 PHE A 10 -5.656 0.213 5.442 1.00 0.00 C ATOM 121 CD2 PHE A 10 -3.931 0.926 4.006 1.00 0.00 C ATOM 122 CE1 PHE A 10 -6.607 0.441 4.412 1.00 0.00 C ATOM 123 CE2 PHE A 10 -4.882 1.155 2.977 1.00 0.00 C ATOM 124 CZ PHE A 10 -6.200 0.907 3.200 1.00 0.00 C ATOM 0 H PHE A 10 -2.952 -1.553 4.382 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.130 -1.376 7.241 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.736 0.540 7.276 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.435 0.834 6.139 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.980 -0.157 6.404 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.884 1.121 3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.654 0.244 4.591 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.558 1.527 2.016 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.923 1.080 2.416 1.00 0.00 H new ATOM 134 N VAL A 11 -4.816 -2.492 5.764 1.00 0.00 N ATOM 135 CA VAL A 11 -6.000 -3.313 5.946 1.00 0.00 C ATOM 136 C VAL A 11 -5.632 -4.784 5.743 1.00 0.00 C ATOM 137 O VAL A 11 -4.454 -5.124 5.640 1.00 0.00 O ATOM 138 CB VAL A 11 -7.114 -2.840 5.009 1.00 0.00 C ATOM 139 CG1 VAL A 11 -7.190 -3.722 3.761 1.00 0.00 C ATOM 140 CG2 VAL A 11 -8.460 -2.798 5.734 1.00 0.00 C ATOM 0 H VAL A 11 -4.608 -2.252 4.795 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.383 -3.211 6.961 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.875 -1.826 4.689 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.989 -3.365 3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.241 -3.678 3.226 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.394 -4.752 4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.234 -2.459 5.045 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.709 -3.795 6.097 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.398 -2.110 6.577 1.00 0.00 H new ATOM 150 N GLY A 12 -6.661 -5.617 5.690 1.00 0.00 N ATOM 151 CA GLY A 12 -6.460 -7.043 5.501 1.00 0.00 C ATOM 152 C GLY A 12 -7.488 -7.617 4.524 1.00 0.00 C ATOM 153 O GLY A 12 -8.145 -8.613 4.823 1.00 0.00 O ATOM 0 H GLY A 12 -7.636 -5.331 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.454 -7.225 5.124 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.539 -7.555 6.460 1.00 0.00 H new ATOM 157 N ILE A 13 -7.595 -6.963 3.377 1.00 0.00 N ATOM 158 CA ILE A 13 -8.533 -7.396 2.354 1.00 0.00 C ATOM 159 C ILE A 13 -7.801 -7.516 1.016 1.00 0.00 C ATOM 160 O ILE A 13 -8.415 -7.817 -0.007 1.00 0.00 O ATOM 161 CB ILE A 13 -9.747 -6.465 2.311 1.00 0.00 C ATOM 162 CG1 ILE A 13 -9.426 -5.183 1.538 1.00 0.00 C ATOM 163 CG2 ILE A 13 -10.262 -6.170 3.720 1.00 0.00 C ATOM 164 CD1 ILE A 13 -10.698 -4.377 1.264 1.00 0.00 C ATOM 0 H ILE A 13 -7.048 -6.137 3.133 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.927 -8.384 2.592 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.549 -6.973 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.722 -4.577 2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.940 -5.434 0.595 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.125 -5.506 3.661 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.554 -7.102 4.203 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.475 -5.691 4.302 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.443 -3.471 0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.389 -4.978 0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.168 -4.107 2.209 1.00 0.00 H new ATOM 176 N GLY A 14 -6.500 -7.273 1.065 1.00 0.00 N ATOM 177 CA GLY A 14 -5.679 -7.349 -0.131 1.00 0.00 C ATOM 178 C GLY A 14 -5.864 -6.106 -1.005 1.00 0.00 C ATOM 179 O GLY A 14 -5.554 -6.128 -2.195 1.00 0.00 O ATOM 0 H GLY A 14 -5.994 -7.023 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.630 -7.448 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.942 -8.240 -0.700 1.00 0.00 H new ATOM 183 N THR A 15 -6.369 -5.053 -0.379 1.00 0.00 N ATOM 184 CA THR A 15 -6.600 -3.804 -1.085 1.00 0.00 C ATOM 185 C THR A 15 -5.307 -2.990 -1.164 1.00 0.00 C ATOM 186 O THR A 15 -4.849 -2.650 -2.253 1.00 0.00 O ATOM 187 CB THR A 15 -7.740 -3.067 -0.380 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.850 -3.222 -1.261 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.515 -1.554 -0.327 1.00 0.00 C ATOM 0 H THR A 15 -6.624 -5.039 0.608 1.00 0.00 H new ATOM 0 HA THR A 15 -6.899 -3.982 -2.118 1.00 0.00 H new ATOM 0 HB THR A 15 -7.850 -3.453 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.522 -2.537 -1.064 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.353 -1.079 0.183 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.593 -1.342 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.439 -1.162 -1.341 1.00 0.00 H new ATOM 197 N PRO A 16 -4.741 -2.692 0.037 1.00 0.00 N ATOM 198 CA PRO A 16 -3.510 -1.924 0.113 1.00 0.00 C ATOM 199 C PRO A 16 -2.305 -2.779 -0.282 1.00 0.00 C ATOM 200 O PRO A 16 -1.454 -3.084 0.553 1.00 0.00 O ATOM 201 CB PRO A 16 -3.443 -1.431 1.550 1.00 0.00 C ATOM 202 CG PRO A 16 -4.389 -2.321 2.340 1.00 0.00 C ATOM 203 CD PRO A 16 -5.256 -3.078 1.347 1.00 0.00 C ATOM 0 HA PRO A 16 -3.493 -1.086 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.427 -1.498 1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.742 -0.385 1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.827 -3.016 2.964 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.008 -1.722 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.184 -4.155 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.307 -2.810 1.454 1.00 0.00 H new ATOM 211 N ILE A 17 -2.269 -3.142 -1.557 1.00 0.00 N ATOM 212 CA ILE A 17 -1.182 -3.956 -2.072 1.00 0.00 C ATOM 213 C ILE A 17 -0.272 -3.089 -2.945 1.00 0.00 C ATOM 214 O ILE A 17 0.014 -3.440 -4.089 1.00 0.00 O ATOM 215 CB ILE A 17 -1.731 -5.189 -2.792 1.00 0.00 C ATOM 216 CG1 ILE A 17 -2.696 -5.965 -1.892 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.595 -6.073 -3.309 1.00 0.00 C ATOM 218 CD1 ILE A 17 -2.011 -6.391 -0.593 1.00 0.00 C ATOM 0 H ILE A 17 -2.975 -2.887 -2.247 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.571 -4.338 -1.254 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.299 -4.853 -3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.564 -5.346 -1.664 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.063 -6.845 -2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.013 -6.942 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.019 -5.505 -4.008 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.020 -6.403 -2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.718 -6.940 0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.158 -7.030 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.667 -5.507 -0.056 1.00 0.00 H new ATOM 230 N SER A 18 0.157 -1.974 -2.372 1.00 0.00 N ATOM 231 CA SER A 18 1.028 -1.054 -3.085 1.00 0.00 C ATOM 232 C SER A 18 1.803 -0.190 -2.088 1.00 0.00 C ATOM 233 O SER A 18 1.740 -0.421 -0.881 1.00 0.00 O ATOM 234 CB SER A 18 0.230 -0.170 -4.045 1.00 0.00 C ATOM 235 OG SER A 18 -0.610 -0.937 -4.903 1.00 0.00 O ATOM 0 H SER A 18 -0.082 -1.687 -1.423 1.00 0.00 H new ATOM 0 HA SER A 18 1.733 -1.639 -3.675 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.379 0.530 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.917 0.424 -4.647 1.00 0.00 H new ATOM 0 HG SER A 18 -1.104 -0.336 -5.500 1.00 0.00 H new ATOM 241 N PHE A 19 2.517 0.786 -2.629 1.00 0.00 N ATOM 242 CA PHE A 19 3.304 1.685 -1.803 1.00 0.00 C ATOM 243 C PHE A 19 3.073 3.143 -2.205 1.00 0.00 C ATOM 244 O PHE A 19 3.078 3.471 -3.391 1.00 0.00 O ATOM 245 CB PHE A 19 4.775 1.332 -2.031 1.00 0.00 C ATOM 246 CG PHE A 19 5.172 -0.049 -1.503 1.00 0.00 C ATOM 247 CD1 PHE A 19 4.617 -1.168 -2.041 1.00 0.00 C ATOM 248 CD2 PHE A 19 6.081 -0.155 -0.497 1.00 0.00 C ATOM 249 CE1 PHE A 19 4.986 -2.448 -1.550 1.00 0.00 C ATOM 250 CE2 PHE A 19 6.450 -1.436 -0.008 1.00 0.00 C ATOM 251 CZ PHE A 19 5.895 -2.556 -0.544 1.00 0.00 C ATOM 0 H PHE A 19 2.567 0.974 -3.630 1.00 0.00 H new ATOM 0 HA PHE A 19 3.017 1.575 -0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.987 1.376 -3.099 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.398 2.086 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.896 -1.083 -2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.522 0.734 -0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.544 -3.337 -1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.172 -1.521 0.790 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.176 -3.530 -0.171 1.00 0.00 H new ATOM 261 N TYR A 20 2.876 3.978 -1.196 1.00 0.00 N ATOM 262 CA TYR A 20 2.644 5.393 -1.430 1.00 0.00 C ATOM 263 C TYR A 20 3.955 6.180 -1.377 1.00 0.00 C ATOM 264 O TYR A 20 4.913 5.754 -0.734 1.00 0.00 O ATOM 265 CB TYR A 20 1.733 5.865 -0.295 1.00 0.00 C ATOM 266 CG TYR A 20 1.076 7.223 -0.548 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.113 7.352 -1.528 1.00 0.00 C ATOM 268 CD2 TYR A 20 1.445 8.319 0.204 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.506 8.630 -1.767 1.00 0.00 C ATOM 270 CE2 TYR A 20 0.827 9.599 -0.033 1.00 0.00 C ATOM 271 CZ TYR A 20 -0.119 9.690 -1.007 1.00 0.00 C ATOM 272 OH TYR A 20 -0.703 10.898 -1.232 1.00 0.00 O ATOM 0 H TYR A 20 2.872 3.702 -0.214 1.00 0.00 H new ATOM 0 HA TYR A 20 2.202 5.552 -2.414 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.954 5.120 -0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.315 5.920 0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.177 6.494 -2.116 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.198 8.218 0.971 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.260 8.744 -2.532 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.108 10.465 0.548 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.330 11.562 -0.615 1.00 0.00 H new ATOM 282 N GLY A 21 3.955 7.315 -2.059 1.00 0.00 N ATOM 283 CA GLY A 21 5.133 8.165 -2.098 1.00 0.00 C ATOM 284 C GLY A 21 5.346 8.743 -3.498 1.00 0.00 C ATOM 285 O GLY A 21 6.276 9.518 -3.719 1.00 0.00 O ATOM 0 H GLY A 21 3.158 7.666 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.024 8.976 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.010 7.591 -1.801 1.00 0.00 H new