USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 1.655 -0.093 -3.132 1.00 41.23 N ATOM 9 CA ALA A 2 0.719 -0.221 -4.242 1.00 51.11 C ATOM 10 C ALA A 2 -0.464 0.727 -4.075 1.00 3.20 C ATOM 11 O ALA A 2 -0.988 1.259 -5.054 1.00 3.24 O ATOM 12 CB ALA A 2 0.233 -1.658 -4.360 1.00 22.03 C ATOM 0 HA ALA A 2 1.242 0.051 -5.159 1.00 51.11 H new ATOM 0 HB1 ALA A 2 -0.465 -1.739 -5.193 1.00 22.03 H new ATOM 0 HB2 ALA A 2 1.084 -2.317 -4.535 1.00 22.03 H new ATOM 0 HB3 ALA A 2 -0.268 -1.950 -3.437 1.00 22.03 H new ATOM 18 N TRP A 3 -0.879 0.933 -2.831 1.00 12.24 N ATOM 19 CA TRP A 3 -2.001 1.817 -2.536 1.00 53.21 C ATOM 20 C TRP A 3 -1.550 3.273 -2.490 1.00 70.21 C ATOM 21 O TRP A 3 -2.297 4.177 -2.864 1.00 12.32 O ATOM 22 CB TRP A 3 -2.648 1.428 -1.206 1.00 1.55 C ATOM 23 CG TRP A 3 -1.734 1.597 -0.029 1.00 52.05 C ATOM 24 CD1 TRP A 3 -0.950 0.637 0.544 1.00 73.34 C ATOM 25 CD2 TRP A 3 -1.512 2.798 0.718 1.00 62.13 C ATOM 26 NE1 TRP A 3 -0.254 1.168 1.602 1.00 1.41 N ATOM 27 CE2 TRP A 3 -0.580 2.493 1.729 1.00 30.32 C ATOM 28 CE3 TRP A 3 -2.007 4.102 0.630 1.00 72.43 C ATOM 29 CZ2 TRP A 3 -0.137 3.444 2.644 1.00 21.23 C ATOM 30 CZ3 TRP A 3 -1.567 5.044 1.539 1.00 44.41 C ATOM 31 CH2 TRP A 3 -0.639 4.712 2.535 1.00 43.21 C ATOM 0 H TRP A 3 -0.456 0.500 -2.010 1.00 12.24 H new ATOM 0 HA TRP A 3 -2.735 1.709 -3.334 1.00 53.21 H new ATOM 0 HB2 TRP A 3 -3.541 2.034 -1.054 1.00 1.55 H new ATOM 0 HB3 TRP A 3 -2.973 0.389 -1.258 1.00 1.55 H new ATOM 0 HD1 TRP A 3 -0.887 -0.389 0.214 1.00 73.34 H new ATOM 0 HE1 TRP A 3 0.400 0.659 2.197 1.00 1.41 H new ATOM 0 HE3 TRP A 3 -2.721 4.368 -0.135 1.00 72.43 H new ATOM 0 HZ2 TRP A 3 0.578 3.190 3.413 1.00 21.23 H new ATOM 0 HZ3 TRP A 3 -1.945 6.054 1.481 1.00 44.41 H new ATOM 0 HH2 TRP A 3 -0.314 5.472 3.230 1.00 43.21 H new ATOM 42 N LYS A 4 -0.323 3.493 -2.030 1.00 13.22 N ATOM 43 CA LYS A 4 0.229 4.839 -1.936 1.00 40.41 C ATOM 44 C LYS A 4 0.536 5.399 -3.321 1.00 64.14 C ATOM 45 O LYS A 4 0.515 6.611 -3.530 1.00 52.11 O ATOM 46 CB LYS A 4 1.500 4.833 -1.083 1.00 53.34 C ATOM 47 CG LYS A 4 2.001 6.223 -0.729 1.00 60.40 C ATOM 48 CD LYS A 4 3.160 6.164 0.252 1.00 33.13 C ATOM 49 CE LYS A 4 2.671 5.991 1.682 1.00 12.52 C ATOM 50 NZ LYS A 4 3.605 6.606 2.666 1.00 61.23 N ATOM 0 H LYS A 4 0.308 2.756 -1.716 1.00 13.22 H new ATOM 0 HA LYS A 4 -0.516 5.478 -1.462 1.00 40.41 H new ATOM 0 HB2 LYS A 4 1.308 4.280 -0.164 1.00 53.34 H new ATOM 0 HB3 LYS A 4 2.285 4.298 -1.619 1.00 53.34 H new ATOM 0 HG2 LYS A 4 2.316 6.739 -1.636 1.00 60.40 H new ATOM 0 HG3 LYS A 4 1.187 6.805 -0.297 1.00 60.40 H new ATOM 0 HD2 LYS A 4 3.819 5.337 -0.011 1.00 33.13 H new ATOM 0 HD3 LYS A 4 3.750 7.078 0.176 1.00 33.13 H new ATOM 0 HE2 LYS A 4 1.685 6.443 1.786 1.00 12.52 H new ATOM 0 HE3 LYS A 4 2.559 4.929 1.902 1.00 12.52 H new ATOM 0 HZ1 LYS A 4 3.236 6.467 3.628 1.00 61.23 H new ATOM 0 HZ2 LYS A 4 4.540 6.157 2.585 1.00 61.23 H new ATOM 0 HZ3 LYS A 4 3.692 7.624 2.473 1.00 61.23 H new ATOM 64 N ASN A 5 0.821 4.507 -4.265 1.00 40.31 N ATOM 65 CA ASN A 5 1.132 4.913 -5.631 1.00 72.21 C ATOM 66 C ASN A 5 0.053 5.840 -6.182 1.00 73.11 C ATOM 67 O ASN A 5 0.352 6.888 -6.754 1.00 4.31 O ATOM 68 CB ASN A 5 1.272 3.683 -6.531 1.00 12.31 C ATOM 69 CG ASN A 5 1.750 4.039 -7.925 1.00 70.24 C ATOM 70 OD1 ASN A 5 2.946 4.218 -8.157 1.00 12.44 O ATOM 71 ND2 ASN A 5 0.815 4.142 -8.863 1.00 1.42 N ATOM 0 H ASN A 5 0.843 3.499 -4.109 1.00 40.31 H new ATOM 0 HA ASN A 5 2.078 5.454 -5.616 1.00 72.21 H new ATOM 0 HB2 ASN A 5 1.973 2.982 -6.077 1.00 12.31 H new ATOM 0 HB3 ASN A 5 0.311 3.174 -6.598 1.00 12.31 H new ATOM 0 HD21 ASN A 5 1.077 4.378 -9.820 1.00 1.42 H new ATOM 0 HD22 ASN A 5 -0.165 3.985 -8.626 1.00 1.42 H new ATOM 78 N PHE A 6 -1.204 5.446 -6.006 1.00 13.45 N ATOM 79 CA PHE A 6 -2.329 6.241 -6.485 1.00 42.51 C ATOM 80 C PHE A 6 -2.312 7.636 -5.866 1.00 41.24 C ATOM 81 O PHE A 6 -2.404 8.641 -6.572 1.00 25.21 O ATOM 82 CB PHE A 6 -3.650 5.543 -6.159 1.00 75.24 C ATOM 83 CG PHE A 6 -4.861 6.383 -6.453 1.00 23.43 C ATOM 84 CD1 PHE A 6 -4.970 7.068 -7.652 1.00 12.53 C ATOM 85 CD2 PHE A 6 -5.889 6.486 -5.530 1.00 20.21 C ATOM 86 CE1 PHE A 6 -6.082 7.843 -7.924 1.00 34.44 C ATOM 87 CE2 PHE A 6 -7.004 7.258 -5.796 1.00 41.15 C ATOM 88 CZ PHE A 6 -7.101 7.937 -6.995 1.00 70.55 C ATOM 0 H PHE A 6 -1.469 4.581 -5.535 1.00 13.45 H new ATOM 0 HA PHE A 6 -2.236 6.341 -7.566 1.00 42.51 H new ATOM 0 HB2 PHE A 6 -3.713 4.617 -6.730 1.00 75.24 H new ATOM 0 HB3 PHE A 6 -3.656 5.268 -5.104 1.00 75.24 H new ATOM 0 HD1 PHE A 6 -4.178 6.996 -8.382 1.00 12.53 H new ATOM 0 HD2 PHE A 6 -5.818 5.957 -4.591 1.00 20.21 H new ATOM 0 HE1 PHE A 6 -6.154 8.374 -8.861 1.00 34.44 H new ATOM 0 HE2 PHE A 6 -7.798 7.330 -5.068 1.00 41.15 H new ATOM 0 HZ PHE A 6 -7.972 8.540 -7.206 1.00 70.55 H new ATOM 98 N TRP A 7 -2.195 7.689 -4.545 1.00 23.34 N ATOM 99 CA TRP A 7 -2.166 8.960 -3.830 1.00 34.11 C ATOM 100 C TRP A 7 -1.005 9.826 -4.305 1.00 23.32 C ATOM 101 O TRP A 7 -1.128 11.047 -4.402 1.00 62.43 O ATOM 102 CB TRP A 7 -2.057 8.719 -2.323 1.00 43.14 C ATOM 103 CG TRP A 7 -3.200 7.928 -1.764 1.00 23.34 C ATOM 104 CD1 TRP A 7 -3.118 6.801 -0.997 1.00 33.43 C ATOM 105 CD2 TRP A 7 -4.595 8.203 -1.929 1.00 0.11 C ATOM 106 NE1 TRP A 7 -4.379 6.359 -0.675 1.00 71.32 N ATOM 107 CE2 TRP A 7 -5.302 7.202 -1.234 1.00 52.23 C ATOM 108 CE3 TRP A 7 -5.316 9.199 -2.594 1.00 63.50 C ATOM 109 CZ2 TRP A 7 -6.693 7.170 -1.189 1.00 34.23 C ATOM 110 CZ3 TRP A 7 -6.696 9.165 -2.548 1.00 73.30 C ATOM 111 CH2 TRP A 7 -7.374 8.157 -1.849 1.00 24.31 C ATOM 0 H TRP A 7 -2.119 6.867 -3.946 1.00 23.34 H new ATOM 0 HA TRP A 7 -3.097 9.487 -4.040 1.00 34.11 H new ATOM 0 HB2 TRP A 7 -1.125 8.195 -2.113 1.00 43.14 H new ATOM 0 HB3 TRP A 7 -2.005 9.680 -1.811 1.00 43.14 H new ATOM 0 HD1 TRP A 7 -2.198 6.327 -0.689 1.00 33.43 H new ATOM 0 HE1 TRP A 7 -4.593 5.536 -0.111 1.00 71.32 H new ATOM 0 HE3 TRP A 7 -4.803 9.981 -3.134 1.00 63.50 H new ATOM 0 HZ2 TRP A 7 -7.217 6.393 -0.652 1.00 34.23 H new ATOM 0 HZ3 TRP A 7 -7.263 9.929 -3.060 1.00 73.30 H new ATOM 0 HH2 TRP A 7 -8.454 8.159 -1.831 1.00 24.31 H new ATOM 122 N SER A 8 0.123 9.186 -4.599 1.00 53.14 N ATOM 123 CA SER A 8 1.308 9.899 -5.061 1.00 11.31 C ATOM 124 C SER A 8 1.016 10.662 -6.350 1.00 35.33 C ATOM 125 O SER A 8 1.481 11.785 -6.538 1.00 42.45 O ATOM 126 CB SER A 8 2.463 8.921 -5.284 1.00 52.24 C ATOM 127 OG SER A 8 3.670 9.611 -5.556 1.00 3.30 O ATOM 0 H SER A 8 0.241 8.175 -4.525 1.00 53.14 H new ATOM 0 HA SER A 8 1.592 10.617 -4.292 1.00 11.31 H new ATOM 0 HB2 SER A 8 2.589 8.295 -4.401 1.00 52.24 H new ATOM 0 HB3 SER A 8 2.225 8.256 -6.114 1.00 52.24 H new ATOM 0 HG SER A 8 4.393 8.964 -5.693 1.00 3.30 H new ATOM 133 N SER A 9 0.241 10.042 -7.234 1.00 33.51 N ATOM 134 CA SER A 9 -0.112 10.659 -8.507 1.00 64.23 C ATOM 135 C SER A 9 -0.990 11.887 -8.291 1.00 2.42 C ATOM 136 O SER A 9 -0.685 12.977 -8.779 1.00 31.34 O ATOM 137 CB SER A 9 -0.835 9.652 -9.403 1.00 74.13 C ATOM 138 OG SER A 9 0.068 8.693 -9.926 1.00 53.23 O ATOM 0 H SER A 9 -0.155 9.113 -7.092 1.00 33.51 H new ATOM 0 HA SER A 9 0.809 10.975 -8.997 1.00 64.23 H new ATOM 0 HB2 SER A 9 -1.615 9.148 -8.833 1.00 74.13 H new ATOM 0 HB3 SER A 9 -1.327 10.177 -10.222 1.00 74.13 H new ATOM 0 HG SER A 9 -0.419 8.060 -10.494 1.00 53.23 H new ATOM 144 N LEU A 10 -2.081 11.704 -7.556 1.00 54.33 N ATOM 145 CA LEU A 10 -3.006 12.797 -7.274 1.00 3.11 C ATOM 146 C LEU A 10 -2.276 13.978 -6.642 1.00 20.14 C ATOM 147 O LEU A 10 -2.469 15.126 -7.042 1.00 1.01 O ATOM 148 CB LEU A 10 -4.124 12.318 -6.347 1.00 12.43 C ATOM 149 CG LEU A 10 -4.865 11.055 -6.785 1.00 60.35 C ATOM 150 CD1 LEU A 10 -5.814 10.586 -5.694 1.00 15.43 C ATOM 151 CD2 LEU A 10 -5.621 11.303 -8.082 1.00 54.03 C ATOM 0 H LEU A 10 -2.347 10.810 -7.144 1.00 54.33 H new ATOM 0 HA LEU A 10 -3.441 13.126 -8.218 1.00 3.11 H new ATOM 0 HB2 LEU A 10 -3.699 12.141 -5.359 1.00 12.43 H new ATOM 0 HB3 LEU A 10 -4.851 13.123 -6.241 1.00 12.43 H new ATOM 0 HG LEU A 10 -4.130 10.269 -6.960 1.00 60.35 H new ATOM 0 HD11 LEU A 10 -6.332 9.686 -6.025 1.00 15.43 H new ATOM 0 HD12 LEU A 10 -5.248 10.367 -4.789 1.00 15.43 H new ATOM 0 HD13 LEU A 10 -6.543 11.369 -5.485 1.00 15.43 H new ATOM 0 HD21 LEU A 10 -6.143 10.393 -8.379 1.00 54.03 H new ATOM 0 HD22 LEU A 10 -6.345 12.104 -7.934 1.00 54.03 H new ATOM 0 HD23 LEU A 10 -4.918 11.590 -8.864 1.00 54.03 H new ATOM 163 N ARG A 11 -1.436 13.687 -5.654 1.00 0.45 N ATOM 164 CA ARG A 11 -0.676 14.725 -4.967 1.00 13.13 C ATOM 165 C ARG A 11 0.093 15.586 -5.964 1.00 65.32 C ATOM 166 O ARG A 11 -0.083 16.803 -6.016 1.00 42.15 O ATOM 167 CB ARG A 11 0.293 14.098 -3.963 1.00 62.44 C ATOM 168 CG ARG A 11 -0.346 13.764 -2.625 1.00 50.43 C ATOM 169 CD ARG A 11 0.401 12.647 -1.914 1.00 0.22 C ATOM 170 NE ARG A 11 1.122 13.132 -0.740 1.00 34.24 N ATOM 171 CZ ARG A 11 0.527 13.475 0.398 1.00 60.23 C ATOM 172 NH1 ARG A 11 -0.791 13.386 0.514 1.00 42.44 N ATOM 173 NH2 ARG A 11 1.251 13.907 1.422 1.00 21.12 N ATOM 0 H ARG A 11 -1.264 12.742 -5.311 1.00 0.45 H new ATOM 0 HA ARG A 11 -1.380 15.362 -4.432 1.00 13.13 H new ATOM 0 HB2 ARG A 11 0.710 13.188 -4.394 1.00 62.44 H new ATOM 0 HB3 ARG A 11 1.125 14.783 -3.798 1.00 62.44 H new ATOM 0 HG2 ARG A 11 -0.359 14.653 -1.995 1.00 50.43 H new ATOM 0 HG3 ARG A 11 -1.384 13.468 -2.780 1.00 50.43 H new ATOM 0 HD2 ARG A 11 -0.305 11.874 -1.612 1.00 0.22 H new ATOM 0 HD3 ARG A 11 1.105 12.184 -2.606 1.00 0.22 H new ATOM 0 HE ARG A 11 2.137 13.212 -0.797 1.00 34.24 H new ATOM 0 HH11 ARG A 11 -1.351 13.054 -0.271 1.00 42.44 H new ATOM 0 HH12 ARG A 11 -1.245 13.650 1.388 1.00 42.44 H new ATOM 0 HH21 ARG A 11 2.265 13.976 1.336 1.00 21.12 H new ATOM 0 HH22 ARG A 11 0.794 14.170 2.295 1.00 21.12 H new ATOM 187 N LYS A 12 0.948 14.945 -6.754 1.00 43.13 N ATOM 188 CA LYS A 12 1.745 15.650 -7.751 1.00 43.12 C ATOM 189 C LYS A 12 0.854 16.463 -8.684 1.00 40.53 C ATOM 190 O LYS A 12 1.250 17.522 -9.170 1.00 12.32 O ATOM 191 CB LYS A 12 2.579 14.656 -8.563 1.00 4.50 C ATOM 192 CG LYS A 12 4.022 14.551 -8.098 1.00 75.43 C ATOM 193 CD LYS A 12 4.109 14.105 -6.648 1.00 51.41 C ATOM 194 CE LYS A 12 4.288 15.290 -5.711 1.00 45.12 C ATOM 195 NZ LYS A 12 4.949 14.894 -4.437 1.00 4.31 N ATOM 0 H LYS A 12 1.107 13.938 -6.723 1.00 43.13 H new ATOM 0 HA LYS A 12 2.413 16.334 -7.228 1.00 43.12 H new ATOM 0 HB2 LYS A 12 2.115 13.672 -8.504 1.00 4.50 H new ATOM 0 HB3 LYS A 12 2.565 14.953 -9.612 1.00 4.50 H new ATOM 0 HG2 LYS A 12 4.558 13.843 -8.730 1.00 75.43 H new ATOM 0 HG3 LYS A 12 4.514 15.517 -8.213 1.00 75.43 H new ATOM 0 HD2 LYS A 12 3.204 13.560 -6.379 1.00 51.41 H new ATOM 0 HD3 LYS A 12 4.944 13.415 -6.528 1.00 51.41 H new ATOM 0 HE2 LYS A 12 4.883 16.058 -6.206 1.00 45.12 H new ATOM 0 HE3 LYS A 12 3.315 15.731 -5.494 1.00 45.12 H new ATOM 0 HZ1 LYS A 12 5.053 15.729 -3.826 1.00 4.31 H new ATOM 0 HZ2 LYS A 12 4.369 14.180 -3.952 1.00 4.31 H new ATOM 0 HZ3 LYS A 12 5.888 14.496 -4.642 1.00 4.31 H new ATOM 209 N GLY A 13 -0.353 15.961 -8.930 1.00 5.41 N ATOM 210 CA GLY A 13 -1.281 16.655 -9.803 1.00 11.41 C ATOM 211 C GLY A 13 -1.742 17.978 -9.224 1.00 54.43 C ATOM 212 O GLY A 13 -1.630 19.020 -9.871 1.00 73.02 O ATOM 0 H GLY A 13 -0.704 15.086 -8.540 1.00 5.41 H new ATOM 0 HA2 GLY A 13 -0.806 16.830 -10.768 1.00 11.41 H new ATOM 0 HA3 GLY A 13 -2.148 16.020 -9.985 1.00 11.41 H new ATOM 216 N PHE A 14 -2.264 17.938 -8.003 1.00 13.41 N ATOM 217 CA PHE A 14 -2.747 19.143 -7.338 1.00 51.20 C ATOM 218 C PHE A 14 -1.592 20.086 -7.014 1.00 63.31 C ATOM 219 O PHE A 14 -1.776 21.299 -6.912 1.00 22.22 O ATOM 220 CB PHE A 14 -3.497 18.778 -6.055 1.00 61.33 C ATOM 221 CG PHE A 14 -4.163 19.951 -5.395 1.00 45.10 C ATOM 222 CD1 PHE A 14 -3.441 20.802 -4.573 1.00 63.40 C ATOM 223 CD2 PHE A 14 -5.510 20.204 -5.597 1.00 3.13 C ATOM 224 CE1 PHE A 14 -4.051 21.881 -3.964 1.00 11.54 C ATOM 225 CE2 PHE A 14 -6.125 21.283 -4.990 1.00 75.13 C ATOM 226 CZ PHE A 14 -5.395 22.123 -4.173 1.00 43.25 C ATOM 0 H PHE A 14 -2.364 17.084 -7.454 1.00 13.41 H new ATOM 0 HA PHE A 14 -3.430 19.653 -8.017 1.00 51.20 H new ATOM 0 HB2 PHE A 14 -4.251 18.025 -6.286 1.00 61.33 H new ATOM 0 HB3 PHE A 14 -2.798 18.324 -5.352 1.00 61.33 H new ATOM 0 HD1 PHE A 14 -2.390 20.619 -4.407 1.00 63.40 H new ATOM 0 HD2 PHE A 14 -6.086 19.551 -6.236 1.00 3.13 H new ATOM 0 HE1 PHE A 14 -3.477 22.536 -3.324 1.00 11.54 H new ATOM 0 HE2 PHE A 14 -7.176 21.469 -5.155 1.00 75.13 H new ATOM 0 HZ PHE A 14 -5.873 22.967 -3.699 1.00 43.25 H new ATOM 236 N TYR A 15 -0.401 19.519 -6.853 1.00 72.14 N ATOM 237 CA TYR A 15 0.784 20.307 -6.538 1.00 23.00 C ATOM 238 C TYR A 15 0.993 21.414 -7.567 1.00 74.54 C ATOM 239 O TYR A 15 1.549 22.467 -7.259 1.00 1.44 O ATOM 240 CB TYR A 15 2.020 19.408 -6.482 1.00 63.42 C ATOM 241 CG TYR A 15 3.049 19.854 -5.468 1.00 12.21 C ATOM 242 CD1 TYR A 15 3.790 21.013 -5.664 1.00 54.01 C ATOM 243 CD2 TYR A 15 3.279 19.117 -4.312 1.00 40.45 C ATOM 244 CE1 TYR A 15 4.731 21.424 -4.740 1.00 52.24 C ATOM 245 CE2 TYR A 15 4.217 19.522 -3.382 1.00 62.25 C ATOM 246 CZ TYR A 15 4.941 20.675 -3.601 1.00 52.42 C ATOM 247 OH TYR A 15 5.876 21.082 -2.678 1.00 5.42 O ATOM 0 H TYR A 15 -0.231 18.517 -6.936 1.00 72.14 H new ATOM 0 HA TYR A 15 0.633 20.768 -5.562 1.00 23.00 H new ATOM 0 HB2 TYR A 15 1.708 18.390 -6.247 1.00 63.42 H new ATOM 0 HB3 TYR A 15 2.483 19.380 -7.468 1.00 63.42 H new ATOM 0 HD1 TYR A 15 3.627 21.603 -6.554 1.00 54.01 H new ATOM 0 HD2 TYR A 15 2.715 18.213 -4.138 1.00 40.45 H new ATOM 0 HE1 TYR A 15 5.299 22.327 -4.909 1.00 52.24 H new ATOM 0 HE2 TYR A 15 4.382 18.939 -2.488 1.00 62.25 H new ATOM 0 HH TYR A 15 5.900 20.445 -1.934 1.00 5.42 H new ATOM 257 N ASP A 16 0.541 21.166 -8.792 1.00 22.41 N ATOM 258 CA ASP A 16 0.676 22.140 -9.868 1.00 55.42 C ATOM 259 C ASP A 16 -0.657 22.830 -10.146 1.00 65.14 C ATOM 260 O ASP A 16 -0.982 23.135 -11.293 1.00 22.30 O ATOM 261 CB ASP A 16 1.188 21.461 -11.139 1.00 54.13 C ATOM 262 CG ASP A 16 2.167 22.329 -11.905 1.00 61.40 C ATOM 263 OD1 ASP A 16 3.344 22.401 -11.493 1.00 61.22 O ATOM 264 OD2 ASP A 16 1.757 22.935 -12.917 1.00 30.23 O ATOM 0 H ASP A 16 0.078 20.299 -9.064 1.00 22.41 H new ATOM 0 HA ASP A 16 1.397 22.894 -9.554 1.00 55.42 H new ATOM 0 HB2 ASP A 16 1.671 20.520 -10.875 1.00 54.13 H new ATOM 0 HB3 ASP A 16 0.343 21.217 -11.783 1.00 54.13 H new ATOM 269 N GLY A 17 -1.424 23.072 -9.088 1.00 54.01 N ATOM 270 CA GLY A 17 -2.713 23.722 -9.240 1.00 3.54 C ATOM 271 C GLY A 17 -2.897 24.876 -8.274 1.00 0.12 C ATOM 272 O GLY A 17 -3.202 25.995 -8.685 1.00 63.02 O ATOM 0 H GLY A 17 -1.176 22.830 -8.129 1.00 54.01 H new ATOM 0 HA2 GLY A 17 -2.814 24.088 -10.262 1.00 3.54 H new ATOM 0 HA3 GLY A 17 -3.506 22.991 -9.083 1.00 3.54 H new ATOM 276 N GLU A 18 -2.713 24.603 -6.986 1.00 32.22 N ATOM 277 CA GLU A 18 -2.864 25.627 -5.959 1.00 42.32 C ATOM 278 C GLU A 18 -1.539 26.341 -5.704 1.00 54.13 C ATOM 279 O GLU A 18 -1.499 27.561 -5.551 1.00 13.43 O ATOM 280 CB GLU A 18 -3.379 25.006 -4.659 1.00 55.33 C ATOM 281 CG GLU A 18 -3.874 26.029 -3.651 1.00 14.15 C ATOM 282 CD GLU A 18 -5.322 25.808 -3.258 1.00 54.24 C ATOM 283 OE1 GLU A 18 -6.164 25.646 -4.167 1.00 13.33 O ATOM 284 OE2 GLU A 18 -5.614 25.798 -2.044 1.00 60.43 O ATOM 0 H GLU A 18 -2.459 23.682 -6.629 1.00 32.22 H new ATOM 0 HA GLU A 18 -3.589 26.358 -6.316 1.00 42.32 H new ATOM 0 HB2 GLU A 18 -4.190 24.316 -4.892 1.00 55.33 H new ATOM 0 HB3 GLU A 18 -2.581 24.418 -4.206 1.00 55.33 H new ATOM 0 HG2 GLU A 18 -3.249 25.986 -2.759 1.00 14.15 H new ATOM 0 HG3 GLU A 18 -3.764 27.029 -4.070 1.00 14.15 H new ATOM 291 N ALA A 19 -0.458 25.570 -5.660 1.00 44.43 N ATOM 292 CA ALA A 19 0.869 26.128 -5.426 1.00 14.04 C ATOM 293 C ALA A 19 1.331 26.963 -6.615 1.00 3.02 C ATOM 294 O ALA A 19 2.163 27.858 -6.471 1.00 53.41 O ATOM 295 CB ALA A 19 1.866 25.015 -5.140 1.00 10.24 C ATOM 0 H ALA A 19 -0.474 24.558 -5.783 1.00 44.43 H new ATOM 0 HA ALA A 19 0.813 26.783 -4.556 1.00 14.04 H new ATOM 0 HB1 ALA A 19 2.852 25.446 -4.967 1.00 10.24 H new ATOM 0 HB2 ALA A 19 1.551 24.463 -4.255 1.00 10.24 H new ATOM 0 HB3 ALA A 19 1.910 24.338 -5.993 1.00 10.24 H new