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+ 165:sc= -0.139 (180deg=-0.285) USER MOD Single : A 5 HIS : no HD1:sc= -0.327 K(o=-0.33,f=-2.1) USER MOD Single : A 9 TYR OH : rot 165:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.54! USER MOD Single : A 18 SER OG : rot 160:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.206 2.235 -2.111 1.00 0.00 N ATOM 2 CA GLY A 1 -0.901 3.074 -3.072 1.00 0.00 C ATOM 3 C GLY A 1 -0.777 2.505 -4.487 1.00 0.00 C ATOM 4 O GLY A 1 -1.775 2.125 -5.097 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.084 2.756 -1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.953 3.152 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.489 4.083 -3.044 1.00 0.00 H new ATOM 8 N GLY A 2 0.457 2.463 -4.968 1.00 0.00 N ATOM 9 CA GLY A 2 0.724 1.948 -6.300 1.00 0.00 C ATOM 10 C GLY A 2 2.228 1.813 -6.544 1.00 0.00 C ATOM 11 O GLY A 2 2.784 0.721 -6.431 1.00 0.00 O ATOM 0 H GLY A 2 1.283 2.777 -4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.244 0.977 -6.421 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.289 2.614 -7.045 1.00 0.00 H new ATOM 15 N ALA A 3 2.844 2.938 -6.875 1.00 0.00 N ATOM 16 CA ALA A 3 4.274 2.959 -7.136 1.00 0.00 C ATOM 17 C ALA A 3 4.937 4.001 -6.233 1.00 0.00 C ATOM 18 O ALA A 3 5.700 4.843 -6.707 1.00 0.00 O ATOM 19 CB ALA A 3 4.517 3.234 -8.621 1.00 0.00 C ATOM 0 H ALA A 3 2.380 3.841 -6.969 1.00 0.00 H new ATOM 0 HA ALA A 3 4.721 1.992 -6.906 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.589 3.250 -8.817 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.050 2.450 -9.217 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.085 4.198 -8.888 1.00 0.00 H new ATOM 25 N GLY A 4 4.624 3.911 -4.950 1.00 0.00 N ATOM 26 CA GLY A 4 5.180 4.836 -3.976 1.00 0.00 C ATOM 27 C GLY A 4 6.578 4.395 -3.539 1.00 0.00 C ATOM 28 O GLY A 4 7.289 3.733 -4.294 1.00 0.00 O ATOM 0 H GLY A 4 3.992 3.211 -4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.228 5.837 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.524 4.893 -3.107 1.00 0.00 H new ATOM 32 N HIS A 5 6.932 4.781 -2.322 1.00 0.00 N ATOM 33 CA HIS A 5 8.233 4.435 -1.775 1.00 0.00 C ATOM 34 C HIS A 5 8.073 3.318 -0.741 1.00 0.00 C ATOM 35 O HIS A 5 8.780 2.312 -0.794 1.00 0.00 O ATOM 36 CB HIS A 5 8.931 5.672 -1.208 1.00 0.00 C ATOM 37 CG HIS A 5 9.319 6.691 -2.253 1.00 0.00 C ATOM 38 ND1 HIS A 5 8.530 6.970 -3.356 1.00 0.00 N ATOM 39 CD2 HIS A 5 10.416 7.494 -2.351 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.136 7.901 -4.079 1.00 0.00 C ATOM 41 NE2 HIS A 5 10.306 8.223 -3.455 1.00 0.00 N ATOM 0 H HIS A 5 6.340 5.330 -1.699 1.00 0.00 H new ATOM 0 HA HIS A 5 8.878 4.059 -2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.273 6.146 -0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.826 5.358 -0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.236 7.531 -1.649 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.768 8.329 -5.000 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.984 8.911 -3.783 1.00 0.00 H new ATOM 49 N VAL A 6 7.143 3.533 0.177 1.00 0.00 N ATOM 50 CA VAL A 6 6.882 2.558 1.221 1.00 0.00 C ATOM 51 C VAL A 6 5.537 1.878 0.955 1.00 0.00 C ATOM 52 O VAL A 6 4.713 2.398 0.204 1.00 0.00 O ATOM 53 CB VAL A 6 6.949 3.230 2.594 1.00 0.00 C ATOM 54 CG1 VAL A 6 5.578 3.234 3.272 1.00 0.00 C ATOM 55 CG2 VAL A 6 7.999 2.559 3.483 1.00 0.00 C ATOM 0 H VAL A 6 6.560 4.369 0.219 1.00 0.00 H new ATOM 0 HA VAL A 6 7.646 1.781 1.216 1.00 0.00 H new ATOM 0 HB VAL A 6 7.250 4.267 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.655 3.718 4.246 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.867 3.779 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.234 2.208 3.403 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.026 3.056 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.742 1.509 3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.978 2.634 3.010 1.00 0.00 H new ATOM 65 N PRO A 7 5.352 0.696 1.602 1.00 0.00 N ATOM 66 CA PRO A 7 4.122 -0.060 1.442 1.00 0.00 C ATOM 67 C PRO A 7 2.976 0.586 2.223 1.00 0.00 C ATOM 68 O PRO A 7 3.203 1.238 3.241 1.00 0.00 O ATOM 69 CB PRO A 7 4.456 -1.461 1.927 1.00 0.00 C ATOM 70 CG PRO A 7 5.713 -1.322 2.770 1.00 0.00 C ATOM 71 CD PRO A 7 6.307 0.051 2.499 1.00 0.00 C ATOM 0 HA PRO A 7 3.773 -0.083 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.637 -1.877 2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.622 -2.136 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.477 -1.434 3.828 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.429 -2.104 2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.430 0.619 3.421 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.292 -0.027 2.039 1.00 0.00 H new ATOM 79 N GLU A 8 1.769 0.382 1.716 1.00 0.00 N ATOM 80 CA GLU A 8 0.586 0.937 2.354 1.00 0.00 C ATOM 81 C GLU A 8 -0.037 -0.090 3.301 1.00 0.00 C ATOM 82 O GLU A 8 -0.317 0.218 4.458 1.00 0.00 O ATOM 83 CB GLU A 8 -0.429 1.407 1.310 1.00 0.00 C ATOM 84 CG GLU A 8 -0.040 0.926 -0.089 1.00 0.00 C ATOM 85 CD GLU A 8 -0.894 1.608 -1.160 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.095 1.322 -1.271 1.00 0.00 O ATOM 0 H GLU A 8 1.584 -0.159 0.871 1.00 0.00 H new ATOM 0 HA GLU A 8 0.886 1.806 2.939 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.419 1.030 1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.489 2.495 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.014 1.137 -0.270 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.164 -0.155 -0.154 1.00 0.00 H new ATOM 93 N TYR A 9 -0.236 -1.290 2.776 1.00 0.00 N ATOM 94 CA TYR A 9 -0.820 -2.364 3.560 1.00 0.00 C ATOM 95 C TYR A 9 -1.221 -1.870 4.951 1.00 0.00 C ATOM 96 O TYR A 9 -0.457 -2.008 5.907 1.00 0.00 O ATOM 97 CB TYR A 9 0.273 -3.424 3.703 1.00 0.00 C ATOM 98 CG TYR A 9 0.785 -3.973 2.370 1.00 0.00 C ATOM 99 CD1 TYR A 9 1.563 -3.181 1.550 1.00 0.00 C ATOM 100 CD2 TYR A 9 0.469 -5.261 1.987 1.00 0.00 C ATOM 101 CE1 TYR A 9 2.044 -3.698 0.296 1.00 0.00 C ATOM 102 CE2 TYR A 9 0.952 -5.779 0.732 1.00 0.00 C ATOM 103 CZ TYR A 9 1.715 -4.971 -0.051 1.00 0.00 C ATOM 104 OH TYR A 9 2.171 -5.459 -1.236 1.00 0.00 O ATOM 0 H TYR A 9 -0.003 -1.542 1.816 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.716 -2.751 3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.111 -2.996 4.254 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.112 -4.250 4.301 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.811 -2.173 1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -0.140 -5.881 2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.653 -3.088 -0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.713 -6.785 0.421 1.00 0.00 H new ATOM 0 HH TYR A 9 2.070 -6.434 -1.249 1.00 0.00 H new ATOM 114 N PHE A 10 -2.417 -1.305 5.023 1.00 0.00 N ATOM 115 CA PHE A 10 -2.927 -0.791 6.282 1.00 0.00 C ATOM 116 C PHE A 10 -4.308 -1.373 6.594 1.00 0.00 C ATOM 117 O PHE A 10 -4.556 -1.832 7.707 1.00 0.00 O ATOM 118 CB PHE A 10 -3.050 0.726 6.129 1.00 0.00 C ATOM 119 CG PHE A 10 -3.825 1.165 4.884 1.00 0.00 C ATOM 120 CD1 PHE A 10 -3.193 1.238 3.681 1.00 0.00 C ATOM 121 CD2 PHE A 10 -5.144 1.482 4.980 1.00 0.00 C ATOM 122 CE1 PHE A 10 -3.912 1.645 2.526 1.00 0.00 C ATOM 123 CE2 PHE A 10 -5.862 1.890 3.825 1.00 0.00 C ATOM 124 CZ PHE A 10 -5.231 1.962 2.622 1.00 0.00 C ATOM 0 H PHE A 10 -3.048 -1.192 4.229 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.254 -1.065 7.095 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.543 1.131 7.013 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.051 1.160 6.094 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.145 0.987 3.605 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.645 1.423 5.935 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.411 1.703 1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.909 2.143 3.902 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.778 2.271 1.743 1.00 0.00 H new ATOM 134 N VAL A 11 -5.171 -1.336 5.588 1.00 0.00 N ATOM 135 CA VAL A 11 -6.520 -1.855 5.740 1.00 0.00 C ATOM 136 C VAL A 11 -6.458 -3.245 6.375 1.00 0.00 C ATOM 137 O VAL A 11 -5.387 -3.842 6.468 1.00 0.00 O ATOM 138 CB VAL A 11 -7.239 -1.845 4.390 1.00 0.00 C ATOM 139 CG1 VAL A 11 -8.620 -2.494 4.500 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.344 -0.423 3.835 1.00 0.00 C ATOM 0 H VAL A 11 -4.962 -0.955 4.665 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.102 -1.219 6.407 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.646 -2.434 3.690 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -9.110 -2.474 3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.511 -3.527 4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.224 -1.944 5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.859 -0.444 2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.903 0.200 4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.344 -0.010 3.701 1.00 0.00 H new ATOM 150 N GLY A 12 -7.621 -3.720 6.796 1.00 0.00 N ATOM 151 CA GLY A 12 -7.713 -5.029 7.420 1.00 0.00 C ATOM 152 C GLY A 12 -8.144 -6.091 6.405 1.00 0.00 C ATOM 153 O GLY A 12 -8.782 -7.078 6.768 1.00 0.00 O ATOM 0 H GLY A 12 -8.508 -3.222 6.717 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.748 -5.300 7.848 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.428 -4.995 8.242 1.00 0.00 H new ATOM 157 N ILE A 13 -7.776 -5.852 5.155 1.00 0.00 N ATOM 158 CA ILE A 13 -8.116 -6.775 4.085 1.00 0.00 C ATOM 159 C ILE A 13 -6.924 -6.910 3.136 1.00 0.00 C ATOM 160 O ILE A 13 -5.773 -6.865 3.569 1.00 0.00 O ATOM 161 CB ILE A 13 -9.408 -6.340 3.392 1.00 0.00 C ATOM 162 CG1 ILE A 13 -9.151 -5.173 2.435 1.00 0.00 C ATOM 163 CG2 ILE A 13 -10.496 -6.011 4.417 1.00 0.00 C ATOM 164 CD1 ILE A 13 -9.770 -5.442 1.063 1.00 0.00 C ATOM 0 H ILE A 13 -7.246 -5.033 4.859 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.317 -7.768 4.488 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.772 -7.175 2.792 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.568 -4.257 2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.078 -5.015 2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.404 -5.704 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.704 -6.893 5.022 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.155 -5.201 5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.573 -4.597 0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.333 -6.345 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.847 -5.575 1.169 1.00 0.00 H new ATOM 176 N GLY A 14 -7.240 -7.074 1.860 1.00 0.00 N ATOM 177 CA GLY A 14 -6.210 -7.216 0.846 1.00 0.00 C ATOM 178 C GLY A 14 -6.361 -6.151 -0.243 1.00 0.00 C ATOM 179 O GLY A 14 -6.278 -6.457 -1.431 1.00 0.00 O ATOM 0 H GLY A 14 -8.196 -7.112 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.226 -7.132 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.269 -8.209 0.399 1.00 0.00 H new ATOM 183 N THR A 15 -6.581 -4.923 0.202 1.00 0.00 N ATOM 184 CA THR A 15 -6.745 -3.811 -0.719 1.00 0.00 C ATOM 185 C THR A 15 -5.394 -3.150 -1.002 1.00 0.00 C ATOM 186 O THR A 15 -4.971 -3.063 -2.154 1.00 0.00 O ATOM 187 CB THR A 15 -7.777 -2.852 -0.124 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.944 -3.064 -0.915 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.423 -1.384 -0.367 1.00 0.00 C ATOM 0 H THR A 15 -6.650 -4.673 1.189 1.00 0.00 H new ATOM 0 HA THR A 15 -7.115 -4.150 -1.686 1.00 0.00 H new ATOM 0 HB THR A 15 -7.862 -3.031 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.665 -2.482 -0.596 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.189 -0.747 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.458 -1.162 0.089 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.370 -1.195 -1.439 1.00 0.00 H new ATOM 197 N PRO A 16 -4.737 -2.689 0.096 1.00 0.00 N ATOM 198 CA PRO A 16 -3.444 -2.039 -0.023 1.00 0.00 C ATOM 199 C PRO A 16 -2.339 -3.062 -0.297 1.00 0.00 C ATOM 200 O PRO A 16 -1.886 -3.751 0.616 1.00 0.00 O ATOM 201 CB PRO A 16 -3.255 -1.297 1.291 1.00 0.00 C ATOM 202 CG PRO A 16 -4.226 -1.932 2.272 1.00 0.00 C ATOM 203 CD PRO A 16 -5.208 -2.776 1.476 1.00 0.00 C ATOM 0 HA PRO A 16 -3.395 -1.349 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.228 -1.386 1.645 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.460 -0.233 1.172 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.691 -2.549 2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.754 -1.164 2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.218 -3.808 1.827 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.225 -2.396 1.572 1.00 0.00 H new ATOM 211 N ILE A 17 -1.938 -3.128 -1.557 1.00 0.00 N ATOM 212 CA ILE A 17 -0.896 -4.055 -1.963 1.00 0.00 C ATOM 213 C ILE A 17 0.109 -3.327 -2.859 1.00 0.00 C ATOM 214 O ILE A 17 0.624 -3.903 -3.816 1.00 0.00 O ATOM 215 CB ILE A 17 -1.506 -5.300 -2.609 1.00 0.00 C ATOM 216 CG1 ILE A 17 -2.915 -5.561 -2.073 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.592 -6.514 -2.434 1.00 0.00 C ATOM 218 CD1 ILE A 17 -3.282 -7.042 -2.193 1.00 0.00 C ATOM 0 H ILE A 17 -2.316 -2.554 -2.311 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.347 -4.413 -1.092 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.597 -5.119 -3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.974 -5.251 -1.030 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.636 -4.958 -2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.050 -7.385 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.372 -6.315 -2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.445 -6.709 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.288 -7.200 -1.805 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.246 -7.342 -3.240 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.574 -7.640 -1.619 1.00 0.00 H new ATOM 230 N SER A 18 0.355 -2.070 -2.517 1.00 0.00 N ATOM 231 CA SER A 18 1.288 -1.257 -3.279 1.00 0.00 C ATOM 232 C SER A 18 2.093 -0.362 -2.335 1.00 0.00 C ATOM 233 O SER A 18 2.097 -0.576 -1.124 1.00 0.00 O ATOM 234 CB SER A 18 0.556 -0.407 -4.319 1.00 0.00 C ATOM 235 OG SER A 18 -0.438 -1.156 -5.016 1.00 0.00 O ATOM 0 H SER A 18 -0.075 -1.595 -1.723 1.00 0.00 H new ATOM 0 HA SER A 18 1.969 -1.923 -3.808 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.089 0.446 -3.827 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.276 -0.008 -5.033 1.00 0.00 H new ATOM 0 HG SER A 18 -1.085 -0.542 -5.422 1.00 0.00 H new ATOM 241 N PHE A 19 2.756 0.621 -2.926 1.00 0.00 N ATOM 242 CA PHE A 19 3.564 1.550 -2.153 1.00 0.00 C ATOM 243 C PHE A 19 3.123 2.994 -2.397 1.00 0.00 C ATOM 244 O PHE A 19 2.687 3.337 -3.495 1.00 0.00 O ATOM 245 CB PHE A 19 5.010 1.384 -2.623 1.00 0.00 C ATOM 246 CG PHE A 19 5.403 -0.064 -2.927 1.00 0.00 C ATOM 247 CD1 PHE A 19 5.379 -0.997 -1.938 1.00 0.00 C ATOM 248 CD2 PHE A 19 5.777 -0.416 -4.186 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.743 -2.340 -2.220 1.00 0.00 C ATOM 250 CE2 PHE A 19 6.142 -1.760 -4.468 1.00 0.00 C ATOM 251 CZ PHE A 19 6.118 -2.693 -3.479 1.00 0.00 C ATOM 0 H PHE A 19 2.750 0.795 -3.931 1.00 0.00 H new ATOM 0 HA PHE A 19 3.456 1.340 -1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.162 1.987 -3.519 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.678 1.778 -1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.083 -0.716 -0.938 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.797 0.325 -4.971 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.722 -3.081 -1.435 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.439 -2.041 -5.468 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.397 -3.714 -3.693 1.00 0.00 H new ATOM 261 N TYR A 20 3.253 3.803 -1.355 1.00 0.00 N ATOM 262 CA TYR A 20 2.874 5.203 -1.443 1.00 0.00 C ATOM 263 C TYR A 20 3.998 6.108 -0.936 1.00 0.00 C ATOM 264 O TYR A 20 5.002 5.625 -0.413 1.00 0.00 O ATOM 265 CB TYR A 20 1.654 5.367 -0.534 1.00 0.00 C ATOM 266 CG TYR A 20 0.352 5.650 -1.286 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.361 6.467 -2.398 1.00 0.00 C ATOM 268 CD2 TYR A 20 -0.831 5.089 -0.852 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.865 6.734 -3.105 1.00 0.00 C ATOM 270 CE2 TYR A 20 -2.057 5.356 -1.559 1.00 0.00 C ATOM 271 CZ TYR A 20 -2.013 6.165 -2.652 1.00 0.00 C ATOM 272 OH TYR A 20 -3.171 6.417 -3.319 1.00 0.00 O ATOM 0 H TYR A 20 3.615 3.515 -0.446 1.00 0.00 H new ATOM 0 HA TYR A 20 2.666 5.480 -2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.530 4.460 0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.842 6.181 0.166 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.287 6.906 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.838 4.449 0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.872 7.372 -3.976 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.990 4.924 -1.229 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.910 5.943 -2.883 1.00 0.00 H new ATOM 282 N GLY A 21 3.793 7.407 -1.108 1.00 0.00 N ATOM 283 CA GLY A 21 4.777 8.384 -0.674 1.00 0.00 C ATOM 284 C GLY A 21 5.260 9.235 -1.850 1.00 0.00 C ATOM 285 O GLY A 21 6.434 9.591 -1.922 1.00 0.00 O ATOM 0 H GLY A 21 2.960 7.805 -1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.343 9.028 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.625 7.873 -0.217 1.00 0.00 H new TER 289 GLY A 21