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= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 141:sc= 1.25 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 166:sc= 0.571 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.791 2.294 -2.777 1.00 0.00 N ATOM 2 CA GLY A 1 -1.560 2.814 -3.894 1.00 0.00 C ATOM 3 C GLY A 1 -1.024 2.281 -5.225 1.00 0.00 C ATOM 4 O GLY A 1 -1.769 1.694 -6.008 1.00 0.00 O ATOM 0 H3 GLY A 1 -1.174 2.670 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.607 2.533 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.520 3.903 -3.892 1.00 0.00 H new ATOM 8 N GLY A 2 0.264 2.506 -5.439 1.00 0.00 N ATOM 9 CA GLY A 2 0.908 2.056 -6.662 1.00 0.00 C ATOM 10 C GLY A 2 2.430 2.184 -6.558 1.00 0.00 C ATOM 11 O GLY A 2 3.033 1.702 -5.601 1.00 0.00 O ATOM 0 H GLY A 2 0.879 2.993 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.639 1.018 -6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.547 2.644 -7.506 1.00 0.00 H new ATOM 15 N ALA A 3 3.006 2.836 -7.557 1.00 0.00 N ATOM 16 CA ALA A 3 4.445 3.033 -7.590 1.00 0.00 C ATOM 17 C ALA A 3 4.848 4.004 -6.478 1.00 0.00 C ATOM 18 O ALA A 3 4.990 5.202 -6.717 1.00 0.00 O ATOM 19 CB ALA A 3 4.860 3.530 -8.977 1.00 0.00 C ATOM 0 H ALA A 3 2.502 3.235 -8.349 1.00 0.00 H new ATOM 0 HA ALA A 3 4.966 2.092 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.940 3.678 -9.002 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.577 2.792 -9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.359 4.474 -9.190 1.00 0.00 H new ATOM 25 N GLY A 4 5.022 3.450 -5.287 1.00 0.00 N ATOM 26 CA GLY A 4 5.406 4.253 -4.138 1.00 0.00 C ATOM 27 C GLY A 4 6.633 3.661 -3.442 1.00 0.00 C ATOM 28 O GLY A 4 7.307 2.792 -3.995 1.00 0.00 O ATOM 0 H GLY A 4 4.904 2.456 -5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.621 5.273 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.575 4.308 -3.434 1.00 0.00 H new ATOM 32 N HIS A 5 6.887 4.154 -2.238 1.00 0.00 N ATOM 33 CA HIS A 5 8.021 3.684 -1.460 1.00 0.00 C ATOM 34 C HIS A 5 7.520 2.931 -0.226 1.00 0.00 C ATOM 35 O HIS A 5 8.016 1.852 0.091 1.00 0.00 O ATOM 36 CB HIS A 5 8.956 4.843 -1.110 1.00 0.00 C ATOM 37 CG HIS A 5 9.627 5.473 -2.306 1.00 0.00 C ATOM 38 ND1 HIS A 5 9.025 6.457 -3.072 1.00 0.00 N ATOM 39 CD2 HIS A 5 10.854 5.252 -2.860 1.00 0.00 C ATOM 40 CE1 HIS A 5 9.861 6.803 -4.040 1.00 0.00 C ATOM 41 NE2 HIS A 5 10.993 6.055 -3.908 1.00 0.00 N ATOM 0 H HIS A 5 6.327 4.874 -1.782 1.00 0.00 H new ATOM 0 HA HIS A 5 8.610 2.985 -2.054 1.00 0.00 H new ATOM 0 HB2 HIS A 5 8.388 5.608 -0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.723 4.483 -0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.588 4.544 -2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 5 9.678 7.547 -4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 5 11.812 6.104 -4.514 1.00 0.00 H new ATOM 49 N VAL A 6 6.543 3.532 0.437 1.00 0.00 N ATOM 50 CA VAL A 6 5.969 2.933 1.631 1.00 0.00 C ATOM 51 C VAL A 6 4.868 1.952 1.225 1.00 0.00 C ATOM 52 O VAL A 6 4.159 2.181 0.245 1.00 0.00 O ATOM 53 CB VAL A 6 5.477 4.026 2.580 1.00 0.00 C ATOM 54 CG1 VAL A 6 4.033 4.420 2.261 1.00 0.00 C ATOM 55 CG2 VAL A 6 5.614 3.587 4.040 1.00 0.00 C ATOM 0 H VAL A 6 6.134 4.428 0.170 1.00 0.00 H new ATOM 0 HA VAL A 6 6.724 2.366 2.175 1.00 0.00 H new ATOM 0 HB VAL A 6 6.105 4.905 2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.708 5.199 2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.975 4.793 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.386 3.549 2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.257 4.383 4.694 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.022 2.687 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.661 3.378 4.260 1.00 0.00 H new ATOM 65 N PRO A 7 4.755 0.853 2.017 1.00 0.00 N ATOM 66 CA PRO A 7 3.751 -0.163 1.750 1.00 0.00 C ATOM 67 C PRO A 7 2.359 0.320 2.162 1.00 0.00 C ATOM 68 O PRO A 7 2.205 0.977 3.190 1.00 0.00 O ATOM 69 CB PRO A 7 4.211 -1.385 2.530 1.00 0.00 C ATOM 70 CG PRO A 7 5.194 -0.870 3.569 1.00 0.00 C ATOM 71 CD PRO A 7 5.576 0.551 3.186 1.00 0.00 C ATOM 0 HA PRO A 7 3.659 -0.395 0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.367 -1.886 3.005 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.684 -2.113 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.745 -0.890 4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.078 -1.506 3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.377 1.248 4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.638 0.627 2.954 1.00 0.00 H new ATOM 79 N GLU A 8 1.381 -0.024 1.337 1.00 0.00 N ATOM 80 CA GLU A 8 0.006 0.366 1.603 1.00 0.00 C ATOM 81 C GLU A 8 -0.656 -0.635 2.550 1.00 0.00 C ATOM 82 O GLU A 8 -1.732 -0.371 3.085 1.00 0.00 O ATOM 83 CB GLU A 8 -0.787 0.498 0.301 1.00 0.00 C ATOM 84 CG GLU A 8 -0.378 1.756 -0.466 1.00 0.00 C ATOM 85 CD GLU A 8 -1.353 2.042 -1.609 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.557 2.217 -1.369 1.00 0.00 O ATOM 0 H GLU A 8 1.513 -0.568 0.484 1.00 0.00 H new ATOM 0 HA GLU A 8 0.012 1.343 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.620 -0.381 -0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.854 0.534 0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.349 2.608 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.629 1.632 -0.865 1.00 0.00 H new ATOM 93 N TYR A 9 0.014 -1.764 2.731 1.00 0.00 N ATOM 94 CA TYR A 9 -0.496 -2.806 3.605 1.00 0.00 C ATOM 95 C TYR A 9 -0.647 -2.295 5.039 1.00 0.00 C ATOM 96 O TYR A 9 0.131 -2.660 5.917 1.00 0.00 O ATOM 97 CB TYR A 9 0.549 -3.924 3.583 1.00 0.00 C ATOM 98 CG TYR A 9 0.816 -4.499 2.190 1.00 0.00 C ATOM 99 CD1 TYR A 9 0.071 -5.567 1.731 1.00 0.00 C ATOM 100 CD2 TYR A 9 1.800 -3.950 1.393 1.00 0.00 C ATOM 101 CE1 TYR A 9 0.323 -6.108 0.420 1.00 0.00 C ATOM 102 CE2 TYR A 9 2.051 -4.491 0.083 1.00 0.00 C ATOM 103 CZ TYR A 9 1.300 -5.544 -0.339 1.00 0.00 C ATOM 104 OH TYR A 9 1.537 -6.055 -1.576 1.00 0.00 O ATOM 0 H TYR A 9 0.906 -1.980 2.287 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.477 -3.142 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.484 -3.541 3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.219 -4.729 4.240 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.700 -5.996 2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.382 -3.114 1.752 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.252 -6.943 0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.818 -4.071 -0.550 1.00 0.00 H new ATOM 0 HH TYR A 9 1.723 -5.324 -2.202 1.00 0.00 H new ATOM 114 N PHE A 10 -1.655 -1.456 5.230 1.00 0.00 N ATOM 115 CA PHE A 10 -1.919 -0.890 6.542 1.00 0.00 C ATOM 116 C PHE A 10 -3.314 -1.278 7.036 1.00 0.00 C ATOM 117 O PHE A 10 -3.567 -1.295 8.240 1.00 0.00 O ATOM 118 CB PHE A 10 -1.847 0.631 6.395 1.00 0.00 C ATOM 119 CG PHE A 10 -2.493 1.164 5.114 1.00 0.00 C ATOM 120 CD1 PHE A 10 -3.835 1.040 4.927 1.00 0.00 C ATOM 121 CD2 PHE A 10 -1.727 1.762 4.164 1.00 0.00 C ATOM 122 CE1 PHE A 10 -4.434 1.534 3.739 1.00 0.00 C ATOM 123 CE2 PHE A 10 -2.326 2.255 2.975 1.00 0.00 C ATOM 124 CZ PHE A 10 -3.668 2.132 2.788 1.00 0.00 C ATOM 0 H PHE A 10 -2.298 -1.155 4.498 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.191 -1.264 7.262 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.334 1.092 7.254 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.802 0.939 6.418 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.444 0.566 5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.662 1.862 4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.499 1.435 3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.716 2.728 2.219 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.125 2.509 1.885 1.00 0.00 H new ATOM 134 N VAL A 11 -4.182 -1.581 6.083 1.00 0.00 N ATOM 135 CA VAL A 11 -5.544 -1.968 6.405 1.00 0.00 C ATOM 136 C VAL A 11 -5.649 -3.495 6.408 1.00 0.00 C ATOM 137 O VAL A 11 -4.745 -4.184 5.940 1.00 0.00 O ATOM 138 CB VAL A 11 -6.522 -1.304 5.433 1.00 0.00 C ATOM 139 CG1 VAL A 11 -6.968 -2.286 4.349 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.725 -0.723 6.177 1.00 0.00 C ATOM 0 H VAL A 11 -3.968 -1.566 5.086 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.813 -1.621 7.403 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.002 -0.480 4.944 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.662 -1.789 3.671 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.098 -2.630 3.789 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.462 -3.140 4.813 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.404 -0.257 5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.246 -1.521 6.706 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.384 0.024 6.893 1.00 0.00 H new ATOM 150 N GLY A 12 -6.762 -3.978 6.943 1.00 0.00 N ATOM 151 CA GLY A 12 -6.996 -5.411 7.014 1.00 0.00 C ATOM 152 C GLY A 12 -7.235 -5.996 5.620 1.00 0.00 C ATOM 153 O GLY A 12 -6.576 -6.957 5.226 1.00 0.00 O ATOM 0 H GLY A 12 -7.510 -3.403 7.331 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.139 -5.901 7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.859 -5.611 7.650 1.00 0.00 H new ATOM 157 N ILE A 13 -8.180 -5.392 4.914 1.00 0.00 N ATOM 158 CA ILE A 13 -8.514 -5.842 3.573 1.00 0.00 C ATOM 159 C ILE A 13 -7.232 -5.966 2.747 1.00 0.00 C ATOM 160 O ILE A 13 -6.193 -5.423 3.121 1.00 0.00 O ATOM 161 CB ILE A 13 -9.563 -4.923 2.945 1.00 0.00 C ATOM 162 CG1 ILE A 13 -10.032 -5.467 1.595 1.00 0.00 C ATOM 163 CG2 ILE A 13 -9.042 -3.489 2.835 1.00 0.00 C ATOM 164 CD1 ILE A 13 -10.707 -6.831 1.757 1.00 0.00 C ATOM 0 H ILE A 13 -8.724 -4.596 5.245 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.970 -6.832 3.606 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.432 -4.900 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -10.729 -4.764 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.181 -5.556 0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.808 -2.857 2.385 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.799 -3.113 3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.147 -3.474 2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -11.031 -7.195 0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.000 -7.538 2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.572 -6.733 2.413 1.00 0.00 H new ATOM 176 N GLY A 14 -7.346 -6.685 1.639 1.00 0.00 N ATOM 177 CA GLY A 14 -6.210 -6.887 0.758 1.00 0.00 C ATOM 178 C GLY A 14 -6.128 -5.779 -0.294 1.00 0.00 C ATOM 179 O GLY A 14 -5.463 -5.937 -1.317 1.00 0.00 O ATOM 0 H GLY A 14 -8.209 -7.135 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.291 -6.907 1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.295 -7.856 0.265 1.00 0.00 H new ATOM 183 N THR A 15 -6.813 -4.682 -0.007 1.00 0.00 N ATOM 184 CA THR A 15 -6.827 -3.548 -0.915 1.00 0.00 C ATOM 185 C THR A 15 -5.411 -3.000 -1.105 1.00 0.00 C ATOM 186 O THR A 15 -4.972 -2.782 -2.233 1.00 0.00 O ATOM 187 CB THR A 15 -7.811 -2.513 -0.365 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.789 -2.383 -1.393 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.194 -1.117 -0.259 1.00 0.00 C ATOM 0 H THR A 15 -7.363 -4.554 0.843 1.00 0.00 H new ATOM 0 HA THR A 15 -7.164 -3.841 -1.909 1.00 0.00 H new ATOM 0 HB THR A 15 -8.160 -2.831 0.617 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.468 -1.731 -1.118 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.934 -0.421 0.136 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.333 -1.149 0.409 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.875 -0.784 -1.247 1.00 0.00 H new ATOM 197 N PRO A 16 -4.719 -2.786 0.047 1.00 0.00 N ATOM 198 CA PRO A 16 -3.362 -2.267 0.019 1.00 0.00 C ATOM 199 C PRO A 16 -2.371 -3.349 -0.419 1.00 0.00 C ATOM 200 O PRO A 16 -1.915 -4.146 0.399 1.00 0.00 O ATOM 201 CB PRO A 16 -3.105 -1.761 1.428 1.00 0.00 C ATOM 202 CG PRO A 16 -4.147 -2.432 2.308 1.00 0.00 C ATOM 203 CD PRO A 16 -5.208 -3.032 1.400 1.00 0.00 C ATOM 0 HA PRO A 16 -3.233 -1.464 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.096 -2.013 1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.194 -0.676 1.476 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.687 -3.207 2.921 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.593 -1.709 2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.333 -4.098 1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.179 -2.563 1.562 1.00 0.00 H new ATOM 211 N ILE A 17 -2.066 -3.340 -1.708 1.00 0.00 N ATOM 212 CA ILE A 17 -1.136 -4.308 -2.264 1.00 0.00 C ATOM 213 C ILE A 17 0.019 -3.570 -2.942 1.00 0.00 C ATOM 214 O ILE A 17 1.011 -4.186 -3.331 1.00 0.00 O ATOM 215 CB ILE A 17 -1.869 -5.284 -3.187 1.00 0.00 C ATOM 216 CG1 ILE A 17 -3.162 -5.787 -2.540 1.00 0.00 C ATOM 217 CG2 ILE A 17 -0.952 -6.435 -3.606 1.00 0.00 C ATOM 218 CD1 ILE A 17 -2.869 -6.524 -1.232 1.00 0.00 C ATOM 0 H ILE A 17 -2.447 -2.677 -2.384 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.702 -4.918 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.151 -4.750 -4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.827 -4.946 -2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.682 -6.453 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.497 -7.114 -4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.086 -6.036 -4.135 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.618 -6.975 -2.720 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.804 -6.871 -0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.223 -7.379 -1.433 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.371 -5.848 -0.537 1.00 0.00 H new ATOM 230 N SER A 18 -0.146 -2.262 -3.063 1.00 0.00 N ATOM 231 CA SER A 18 0.871 -1.433 -3.687 1.00 0.00 C ATOM 232 C SER A 18 1.575 -0.582 -2.628 1.00 0.00 C ATOM 233 O SER A 18 1.369 -0.778 -1.431 1.00 0.00 O ATOM 234 CB SER A 18 0.264 -0.538 -4.770 1.00 0.00 C ATOM 235 OG SER A 18 -1.124 -0.796 -4.960 1.00 0.00 O ATOM 0 H SER A 18 -0.970 -1.755 -2.739 1.00 0.00 H new ATOM 0 HA SER A 18 1.602 -2.088 -4.162 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.404 0.508 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.794 -0.696 -5.709 1.00 0.00 H new ATOM 0 HG SER A 18 -1.524 -0.069 -5.481 1.00 0.00 H new ATOM 241 N PHE A 19 2.392 0.344 -3.107 1.00 0.00 N ATOM 242 CA PHE A 19 3.129 1.225 -2.217 1.00 0.00 C ATOM 243 C PHE A 19 2.824 2.693 -2.522 1.00 0.00 C ATOM 244 O PHE A 19 2.760 3.088 -3.686 1.00 0.00 O ATOM 245 CB PHE A 19 4.616 0.964 -2.458 1.00 0.00 C ATOM 246 CG PHE A 19 4.962 -0.510 -2.674 1.00 0.00 C ATOM 247 CD1 PHE A 19 5.247 -1.305 -1.607 1.00 0.00 C ATOM 248 CD2 PHE A 19 4.985 -1.026 -3.931 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.568 -2.674 -1.808 1.00 0.00 C ATOM 250 CE2 PHE A 19 5.306 -2.395 -4.132 1.00 0.00 C ATOM 251 CZ PHE A 19 5.591 -3.190 -3.066 1.00 0.00 C ATOM 0 H PHE A 19 2.560 0.504 -4.100 1.00 0.00 H new ATOM 0 HA PHE A 19 2.845 1.030 -1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.938 1.534 -3.330 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.183 1.339 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.229 -0.895 -0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.759 -0.395 -4.778 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.794 -3.305 -0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.324 -2.805 -5.131 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.836 -4.231 -3.218 1.00 0.00 H new ATOM 261 N TYR A 20 2.644 3.461 -1.458 1.00 0.00 N ATOM 262 CA TYR A 20 2.349 4.877 -1.598 1.00 0.00 C ATOM 263 C TYR A 20 3.581 5.729 -1.287 1.00 0.00 C ATOM 264 O TYR A 20 4.495 5.276 -0.599 1.00 0.00 O ATOM 265 CB TYR A 20 1.258 5.184 -0.569 1.00 0.00 C ATOM 266 CG TYR A 20 0.724 6.616 -0.638 1.00 0.00 C ATOM 267 CD1 TYR A 20 0.283 7.131 -1.840 1.00 0.00 C ATOM 268 CD2 TYR A 20 0.681 7.391 0.502 1.00 0.00 C ATOM 269 CE1 TYR A 20 -0.220 8.479 -1.905 1.00 0.00 C ATOM 270 CE2 TYR A 20 0.177 8.739 0.438 1.00 0.00 C ATOM 271 CZ TYR A 20 -0.248 9.216 -0.763 1.00 0.00 C ATOM 272 OH TYR A 20 -0.725 10.489 -0.824 1.00 0.00 O ATOM 0 H TYR A 20 2.697 3.130 -0.495 1.00 0.00 H new ATOM 0 HA TYR A 20 2.039 5.105 -2.618 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.430 4.491 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.654 5.002 0.430 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.315 6.523 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.025 6.987 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.567 8.895 -2.839 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.137 9.357 1.323 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.687 10.896 0.067 1.00 0.00 H new ATOM 282 N GLY A 21 3.566 6.947 -1.809 1.00 0.00 N ATOM 283 CA GLY A 21 4.672 7.865 -1.595 1.00 0.00 C ATOM 284 C GLY A 21 4.392 8.794 -0.412 1.00 0.00 C ATOM 285 O GLY A 21 3.237 9.011 -0.047 1.00 0.00 O ATOM 0 H GLY A 21 2.806 7.319 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.587 7.301 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.838 8.457 -2.495 1.00 0.00 H new TER 289 GLY A 21