USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 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+ -153:sc= 1.14 (180deg=0.624) USER MOD Single : A 5 ASN : amide:sc= -0.117 X(o=-0.12,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 0.890 -0.429 -2.718 1.00 43.02 N ATOM 9 CA ALA A 2 -0.047 -0.530 -3.830 1.00 12.52 C ATOM 10 C ALA A 2 -1.141 0.528 -3.723 1.00 63.01 C ATOM 11 O ALA A 2 -1.609 1.054 -4.733 1.00 21.21 O ATOM 12 CB ALA A 2 -0.660 -1.922 -3.879 1.00 45.55 C ATOM 0 HA ALA A 2 0.504 -0.355 -4.754 1.00 12.52 H new ATOM 0 HB1 ALA A 2 -1.358 -1.983 -4.714 1.00 45.55 H new ATOM 0 HB2 ALA A 2 0.129 -2.663 -4.010 1.00 45.55 H new ATOM 0 HB3 ALA A 2 -1.191 -2.119 -2.948 1.00 45.55 H new ATOM 18 N TRP A 3 -1.543 0.834 -2.495 1.00 71.01 N ATOM 19 CA TRP A 3 -2.583 1.829 -2.258 1.00 21.15 C ATOM 20 C TRP A 3 -1.996 3.236 -2.242 1.00 14.11 C ATOM 21 O TRP A 3 -2.633 4.190 -2.690 1.00 42.12 O ATOM 22 CB TRP A 3 -3.296 1.545 -0.934 1.00 42.43 C ATOM 23 CG TRP A 3 -2.406 1.692 0.263 1.00 71.40 C ATOM 24 CD1 TRP A 3 -1.686 0.705 0.875 1.00 53.15 C ATOM 25 CD2 TRP A 3 -2.144 2.894 0.994 1.00 2.30 C ATOM 26 NE1 TRP A 3 -0.992 1.222 1.942 1.00 54.22 N ATOM 27 CE2 TRP A 3 -1.255 2.563 2.036 1.00 53.32 C ATOM 28 CE3 TRP A 3 -2.571 4.219 0.869 1.00 71.12 C ATOM 29 CZ2 TRP A 3 -0.790 3.509 2.945 1.00 4.13 C ATOM 30 CZ3 TRP A 3 -2.108 5.156 1.772 1.00 11.34 C ATOM 31 CH2 TRP A 3 -1.224 4.798 2.799 1.00 14.32 C ATOM 0 H TRP A 3 -1.165 0.408 -1.649 1.00 71.01 H new ATOM 0 HA TRP A 3 -3.305 1.766 -3.072 1.00 21.15 H new ATOM 0 HB2 TRP A 3 -4.144 2.223 -0.833 1.00 42.43 H new ATOM 0 HB3 TRP A 3 -3.699 0.532 -0.956 1.00 42.43 H new ATOM 0 HD1 TRP A 3 -1.666 -0.329 0.565 1.00 53.15 H new ATOM 0 HE1 TRP A 3 -0.380 0.693 2.563 1.00 54.22 H new ATOM 0 HE3 TRP A 3 -3.251 4.505 0.080 1.00 71.12 H new ATOM 0 HZ2 TRP A 3 -0.110 3.235 3.738 1.00 4.13 H new ATOM 0 HZ3 TRP A 3 -2.433 6.182 1.685 1.00 11.34 H new ATOM 0 HH2 TRP A 3 -0.879 5.554 3.488 1.00 14.32 H new ATOM 42 N LYS A 4 -0.779 3.359 -1.724 1.00 12.55 N ATOM 43 CA LYS A 4 -0.105 4.650 -1.651 1.00 13.42 C ATOM 44 C LYS A 4 0.250 5.158 -3.045 1.00 14.34 C ATOM 45 O LYS A 4 0.361 6.363 -3.267 1.00 14.25 O ATOM 46 CB LYS A 4 1.161 4.540 -0.799 1.00 2.43 C ATOM 47 CG LYS A 4 1.772 5.884 -0.441 1.00 1.22 C ATOM 48 CD LYS A 4 2.525 5.821 0.878 1.00 52.13 C ATOM 49 CE LYS A 4 2.238 7.039 1.742 1.00 14.12 C ATOM 50 NZ LYS A 4 1.232 6.744 2.800 1.00 25.45 N ATOM 0 H LYS A 4 -0.239 2.580 -1.348 1.00 12.55 H new ATOM 0 HA LYS A 4 -0.787 5.362 -1.187 1.00 13.42 H new ATOM 0 HB2 LYS A 4 0.925 4.001 0.119 1.00 2.43 H new ATOM 0 HB3 LYS A 4 1.900 3.946 -1.336 1.00 2.43 H new ATOM 0 HG2 LYS A 4 2.451 6.199 -1.234 1.00 1.22 H new ATOM 0 HG3 LYS A 4 0.986 6.636 -0.377 1.00 1.22 H new ATOM 0 HD2 LYS A 4 2.242 4.917 1.417 1.00 52.13 H new ATOM 0 HD3 LYS A 4 3.596 5.755 0.684 1.00 52.13 H new ATOM 0 HE2 LYS A 4 3.163 7.381 2.206 1.00 14.12 H new ATOM 0 HE3 LYS A 4 1.876 7.853 1.114 1.00 14.12 H new ATOM 0 HZ1 LYS A 4 0.730 7.618 3.055 1.00 25.45 H new ATOM 0 HZ2 LYS A 4 0.550 6.044 2.445 1.00 25.45 H new ATOM 0 HZ3 LYS A 4 1.713 6.364 3.640 1.00 25.45 H new ATOM 64 N ASN A 5 0.425 4.231 -3.981 1.00 12.15 N ATOM 65 CA ASN A 5 0.766 4.586 -5.353 1.00 61.34 C ATOM 66 C ASN A 5 -0.241 5.579 -5.925 1.00 3.42 C ATOM 67 O ASN A 5 0.136 6.615 -6.473 1.00 51.41 O ATOM 68 CB ASN A 5 0.815 3.332 -6.229 1.00 23.11 C ATOM 69 CG ASN A 5 2.137 2.598 -6.114 1.00 23.13 C ATOM 70 OD1 ASN A 5 2.952 2.615 -7.037 1.00 10.14 O ATOM 71 ND2 ASN A 5 2.356 1.948 -4.977 1.00 31.14 N ATOM 0 H ASN A 5 0.336 3.229 -3.814 1.00 12.15 H new ATOM 0 HA ASN A 5 1.749 5.056 -5.346 1.00 61.34 H new ATOM 0 HB2 ASN A 5 0.004 2.661 -5.944 1.00 23.11 H new ATOM 0 HB3 ASN A 5 0.647 3.612 -7.269 1.00 23.11 H new ATOM 0 HD21 ASN A 5 3.228 1.436 -4.842 1.00 31.14 H new ATOM 0 HD22 ASN A 5 1.653 1.961 -4.239 1.00 31.14 H new ATOM 78 N PHE A 6 -1.523 5.256 -5.792 1.00 40.52 N ATOM 79 CA PHE A 6 -2.585 6.120 -6.295 1.00 42.14 C ATOM 80 C PHE A 6 -2.447 7.533 -5.737 1.00 12.34 C ATOM 81 O PHE A 6 -2.526 8.515 -6.476 1.00 30.43 O ATOM 82 CB PHE A 6 -3.955 5.546 -5.929 1.00 21.11 C ATOM 83 CG PHE A 6 -5.090 6.177 -6.683 1.00 35.30 C ATOM 84 CD1 PHE A 6 -5.484 7.477 -6.409 1.00 20.31 C ATOM 85 CD2 PHE A 6 -5.764 5.470 -7.666 1.00 60.01 C ATOM 86 CE1 PHE A 6 -6.529 8.059 -7.101 1.00 10.02 C ATOM 87 CE2 PHE A 6 -6.810 6.047 -8.362 1.00 4.33 C ATOM 88 CZ PHE A 6 -7.192 7.344 -8.079 1.00 41.02 C ATOM 0 H PHE A 6 -1.852 4.403 -5.340 1.00 40.52 H new ATOM 0 HA PHE A 6 -2.497 6.167 -7.380 1.00 42.14 H new ATOM 0 HB2 PHE A 6 -3.954 4.473 -6.121 1.00 21.11 H new ATOM 0 HB3 PHE A 6 -4.122 5.678 -4.860 1.00 21.11 H new ATOM 0 HD1 PHE A 6 -4.969 8.042 -5.646 1.00 20.31 H new ATOM 0 HD2 PHE A 6 -5.469 4.456 -7.891 1.00 60.01 H new ATOM 0 HE1 PHE A 6 -6.827 9.073 -6.877 1.00 10.02 H new ATOM 0 HE2 PHE A 6 -7.327 5.485 -9.125 1.00 4.33 H new ATOM 0 HZ PHE A 6 -8.008 7.798 -8.622 1.00 41.02 H new ATOM 98 N TRP A 7 -2.242 7.628 -4.428 1.00 22.20 N ATOM 99 CA TRP A 7 -2.094 8.921 -3.769 1.00 62.32 C ATOM 100 C TRP A 7 -0.892 9.679 -4.322 1.00 52.02 C ATOM 101 O TRP A 7 -0.907 10.907 -4.408 1.00 75.12 O ATOM 102 CB TRP A 7 -1.942 8.732 -2.259 1.00 15.21 C ATOM 103 CG TRP A 7 -3.170 8.175 -1.604 1.00 22.41 C ATOM 104 CD1 TRP A 7 -3.239 7.080 -0.790 1.00 0.54 C ATOM 105 CD2 TRP A 7 -4.504 8.683 -1.710 1.00 40.21 C ATOM 106 NE1 TRP A 7 -4.536 6.878 -0.383 1.00 41.21 N ATOM 107 CE2 TRP A 7 -5.331 7.848 -0.933 1.00 51.43 C ATOM 108 CE3 TRP A 7 -5.080 9.763 -2.384 1.00 11.42 C ATOM 109 CZ2 TRP A 7 -6.702 8.061 -0.815 1.00 1.43 C ATOM 110 CZ3 TRP A 7 -6.441 9.973 -2.265 1.00 42.33 C ATOM 111 CH2 TRP A 7 -7.239 9.126 -1.485 1.00 53.42 C ATOM 0 H TRP A 7 -2.174 6.825 -3.802 1.00 22.20 H new ATOM 0 HA TRP A 7 -2.992 9.507 -3.966 1.00 62.32 H new ATOM 0 HB2 TRP A 7 -1.102 8.065 -2.066 1.00 15.21 H new ATOM 0 HB3 TRP A 7 -1.699 9.691 -1.803 1.00 15.21 H new ATOM 0 HD1 TRP A 7 -2.398 6.464 -0.508 1.00 0.54 H new ATOM 0 HE1 TRP A 7 -4.855 6.127 0.229 1.00 41.21 H new ATOM 0 HE3 TRP A 7 -4.473 10.422 -2.987 1.00 11.42 H new ATOM 0 HZ2 TRP A 7 -7.320 7.408 -0.216 1.00 1.43 H new ATOM 0 HZ3 TRP A 7 -6.897 10.804 -2.782 1.00 42.33 H new ATOM 0 HH2 TRP A 7 -8.299 9.318 -1.411 1.00 53.42 H new ATOM 122 N SER A 8 0.148 8.940 -4.696 1.00 55.22 N ATOM 123 CA SER A 8 1.359 9.544 -5.238 1.00 1.41 C ATOM 124 C SER A 8 1.056 10.315 -6.519 1.00 52.21 C ATOM 125 O SER A 8 1.615 11.385 -6.760 1.00 62.23 O ATOM 126 CB SER A 8 2.411 8.469 -5.514 1.00 24.45 C ATOM 127 OG SER A 8 3.701 9.040 -5.653 1.00 54.22 O ATOM 0 H SER A 8 0.176 7.922 -4.633 1.00 55.22 H new ATOM 0 HA SER A 8 1.749 10.243 -4.498 1.00 1.41 H new ATOM 0 HB2 SER A 8 2.417 7.744 -4.700 1.00 24.45 H new ATOM 0 HB3 SER A 8 2.151 7.926 -6.423 1.00 24.45 H new ATOM 0 HG SER A 8 4.355 8.332 -5.827 1.00 54.22 H new ATOM 133 N SER A 9 0.166 9.763 -7.338 1.00 13.34 N ATOM 134 CA SER A 9 -0.210 10.396 -8.597 1.00 34.25 C ATOM 135 C SER A 9 -0.950 11.707 -8.346 1.00 60.43 C ATOM 136 O SER A 9 -0.560 12.759 -8.853 1.00 55.51 O ATOM 137 CB SER A 9 -1.086 9.453 -9.424 1.00 31.22 C ATOM 138 OG SER A 9 -0.605 9.344 -10.752 1.00 42.03 O ATOM 0 H SER A 9 -0.308 8.879 -7.152 1.00 13.34 H new ATOM 0 HA SER A 9 0.702 10.614 -9.153 1.00 34.25 H new ATOM 0 HB2 SER A 9 -1.105 8.467 -8.959 1.00 31.22 H new ATOM 0 HB3 SER A 9 -2.112 9.820 -9.435 1.00 31.22 H new ATOM 0 HG SER A 9 -1.181 8.735 -11.259 1.00 42.03 H new ATOM 144 N LEU A 10 -2.019 11.634 -7.561 1.00 53.44 N ATOM 145 CA LEU A 10 -2.815 12.815 -7.242 1.00 73.44 C ATOM 146 C LEU A 10 -1.935 13.933 -6.695 1.00 1.51 C ATOM 147 O LEU A 10 -2.157 15.109 -6.984 1.00 43.35 O ATOM 148 CB LEU A 10 -3.902 12.461 -6.226 1.00 11.44 C ATOM 149 CG LEU A 10 -4.736 11.218 -6.539 1.00 2.43 C ATOM 150 CD1 LEU A 10 -5.787 10.996 -5.463 1.00 33.12 C ATOM 151 CD2 LEU A 10 -5.389 11.345 -7.907 1.00 41.13 C ATOM 0 H LEU A 10 -2.355 10.771 -7.134 1.00 53.44 H new ATOM 0 HA LEU A 10 -3.285 13.166 -8.161 1.00 73.44 H new ATOM 0 HB2 LEU A 10 -3.430 12.322 -5.253 1.00 11.44 H new ATOM 0 HB3 LEU A 10 -4.576 13.312 -6.134 1.00 11.44 H new ATOM 0 HG LEU A 10 -4.073 10.353 -6.554 1.00 2.43 H new ATOM 0 HD11 LEU A 10 -6.371 10.107 -5.703 1.00 33.12 H new ATOM 0 HD12 LEU A 10 -5.297 10.860 -4.499 1.00 33.12 H new ATOM 0 HD13 LEU A 10 -6.447 11.862 -5.415 1.00 33.12 H new ATOM 0 HD21 LEU A 10 -5.978 10.452 -8.113 1.00 41.13 H new ATOM 0 HD22 LEU A 10 -6.039 12.220 -7.920 1.00 41.13 H new ATOM 0 HD23 LEU A 10 -4.618 11.455 -8.669 1.00 41.13 H new ATOM 163 N ARG A 11 -0.935 13.559 -5.904 1.00 44.11 N ATOM 164 CA ARG A 11 -0.020 14.531 -5.317 1.00 30.10 C ATOM 165 C ARG A 11 0.559 15.449 -6.389 1.00 44.02 C ATOM 166 O ARG A 11 0.527 16.673 -6.258 1.00 24.21 O ATOM 167 CB ARG A 11 1.112 13.816 -4.577 1.00 32.40 C ATOM 168 CG ARG A 11 1.529 14.506 -3.289 1.00 2.01 C ATOM 169 CD ARG A 11 1.754 13.504 -2.167 1.00 53.12 C ATOM 170 NE ARG A 11 2.293 14.138 -0.967 1.00 34.21 N ATOM 171 CZ ARG A 11 3.553 14.541 -0.852 1.00 0.15 C ATOM 172 NH1 ARG A 11 4.400 14.378 -1.859 1.00 34.22 N ATOM 173 NH2 ARG A 11 3.969 15.110 0.273 1.00 33.30 N ATOM 0 H ARG A 11 -0.738 12.590 -5.655 1.00 44.11 H new ATOM 0 HA ARG A 11 -0.582 15.139 -4.607 1.00 30.10 H new ATOM 0 HB2 ARG A 11 0.799 12.797 -4.348 1.00 32.40 H new ATOM 0 HB3 ARG A 11 1.977 13.743 -5.237 1.00 32.40 H new ATOM 0 HG2 ARG A 11 2.443 15.075 -3.459 1.00 2.01 H new ATOM 0 HG3 ARG A 11 0.760 15.220 -2.992 1.00 2.01 H new ATOM 0 HD2 ARG A 11 0.811 13.013 -1.925 1.00 53.12 H new ATOM 0 HD3 ARG A 11 2.440 12.728 -2.506 1.00 53.12 H new ATOM 0 HE ARG A 11 1.667 14.279 -0.174 1.00 34.21 H new ATOM 0 HH11 ARG A 11 4.084 13.942 -2.725 1.00 34.22 H new ATOM 0 HH12 ARG A 11 5.367 14.689 -1.767 1.00 34.22 H new ATOM 0 HH21 ARG A 11 3.321 15.238 1.050 1.00 33.30 H new ATOM 0 HH22 ARG A 11 4.937 15.419 0.360 1.00 33.30 H new ATOM 187 N LYS A 12 1.089 14.850 -7.450 1.00 43.03 N ATOM 188 CA LYS A 12 1.676 15.612 -8.546 1.00 53.14 C ATOM 189 C LYS A 12 0.633 16.511 -9.203 1.00 73.33 C ATOM 190 O LYS A 12 0.947 17.606 -9.667 1.00 15.23 O ATOM 191 CB LYS A 12 2.278 14.666 -9.588 1.00 11.13 C ATOM 192 CG LYS A 12 3.769 14.435 -9.410 1.00 15.23 C ATOM 193 CD LYS A 12 4.089 13.903 -8.023 1.00 12.31 C ATOM 194 CE LYS A 12 4.591 15.007 -7.105 1.00 13.13 C ATOM 195 NZ LYS A 12 5.552 14.491 -6.091 1.00 12.10 N ATOM 0 H LYS A 12 1.124 13.838 -7.574 1.00 43.03 H new ATOM 0 HA LYS A 12 2.466 16.241 -8.136 1.00 53.14 H new ATOM 0 HB2 LYS A 12 1.762 13.707 -9.538 1.00 11.13 H new ATOM 0 HB3 LYS A 12 2.098 15.073 -10.583 1.00 11.13 H new ATOM 0 HG2 LYS A 12 4.121 13.729 -10.162 1.00 15.23 H new ATOM 0 HG3 LYS A 12 4.305 15.370 -9.575 1.00 15.23 H new ATOM 0 HD2 LYS A 12 3.197 13.447 -7.592 1.00 12.31 H new ATOM 0 HD3 LYS A 12 4.843 13.119 -8.098 1.00 12.31 H new ATOM 0 HE2 LYS A 12 5.073 15.783 -7.700 1.00 13.13 H new ATOM 0 HE3 LYS A 12 3.745 15.472 -6.600 1.00 13.13 H new ATOM 0 HZ1 LYS A 12 5.871 15.274 -5.485 1.00 12.10 H new ATOM 0 HZ2 LYS A 12 5.085 13.768 -5.506 1.00 12.10 H new ATOM 0 HZ3 LYS A 12 6.372 14.070 -6.573 1.00 12.10 H new ATOM 209 N GLY A 13 -0.610 16.040 -9.238 1.00 73.34 N ATOM 210 CA GLY A 13 -1.680 16.814 -9.839 1.00 53.13 C ATOM 211 C GLY A 13 -1.925 18.124 -9.116 1.00 63.24 C ATOM 212 O GLY A 13 -1.918 19.191 -9.730 1.00 64.03 O ATOM 0 H GLY A 13 -0.895 15.136 -8.861 1.00 73.34 H new ATOM 0 HA2 GLY A 13 -1.435 17.018 -10.881 1.00 53.13 H new ATOM 0 HA3 GLY A 13 -2.597 16.224 -9.836 1.00 53.13 H new ATOM 216 N PHE A 14 -2.143 18.044 -7.808 1.00 75.20 N ATOM 217 CA PHE A 14 -2.394 19.232 -7.001 1.00 32.03 C ATOM 218 C PHE A 14 -1.148 20.110 -6.923 1.00 74.33 C ATOM 219 O PHE A 14 -1.243 21.330 -6.792 1.00 2.30 O ATOM 220 CB PHE A 14 -2.839 18.833 -5.592 1.00 70.01 C ATOM 221 CG PHE A 14 -3.052 20.004 -4.676 1.00 52.35 C ATOM 222 CD1 PHE A 14 -4.274 20.657 -4.637 1.00 61.34 C ATOM 223 CD2 PHE A 14 -2.031 20.453 -3.855 1.00 44.42 C ATOM 224 CE1 PHE A 14 -4.474 21.735 -3.796 1.00 24.33 C ATOM 225 CE2 PHE A 14 -2.225 21.530 -3.011 1.00 45.51 C ATOM 226 CZ PHE A 14 -3.447 22.173 -2.982 1.00 71.32 C ATOM 0 H PHE A 14 -2.151 17.169 -7.284 1.00 75.20 H new ATOM 0 HA PHE A 14 -3.190 19.803 -7.478 1.00 32.03 H new ATOM 0 HB2 PHE A 14 -3.765 18.262 -5.660 1.00 70.01 H new ATOM 0 HB3 PHE A 14 -2.089 18.173 -5.156 1.00 70.01 H new ATOM 0 HD1 PHE A 14 -5.080 20.319 -5.272 1.00 61.34 H new ATOM 0 HD2 PHE A 14 -1.072 19.956 -3.875 1.00 44.42 H new ATOM 0 HE1 PHE A 14 -5.431 22.234 -3.775 1.00 24.33 H new ATOM 0 HE2 PHE A 14 -1.421 21.869 -2.374 1.00 45.51 H new ATOM 0 HZ PHE A 14 -3.599 23.016 -2.325 1.00 71.32 H new ATOM 236 N TYR A 15 0.018 19.479 -7.005 1.00 11.20 N ATOM 237 CA TYR A 15 1.283 20.201 -6.941 1.00 41.22 C ATOM 238 C TYR A 15 1.321 21.326 -7.971 1.00 50.11 C ATOM 239 O TYR A 15 1.987 22.342 -7.773 1.00 0.32 O ATOM 240 CB TYR A 15 2.453 19.243 -7.172 1.00 41.44 C ATOM 241 CG TYR A 15 3.687 19.590 -6.371 1.00 3.42 C ATOM 242 CD1 TYR A 15 4.413 20.744 -6.641 1.00 13.54 C ATOM 243 CD2 TYR A 15 4.129 18.764 -5.345 1.00 15.33 C ATOM 244 CE1 TYR A 15 5.541 21.065 -5.911 1.00 44.54 C ATOM 245 CE2 TYR A 15 5.255 19.078 -4.609 1.00 41.14 C ATOM 246 CZ TYR A 15 5.958 20.229 -4.897 1.00 2.44 C ATOM 247 OH TYR A 15 7.082 20.545 -4.167 1.00 72.34 O ATOM 0 H TYR A 15 0.113 18.470 -7.116 1.00 11.20 H new ATOM 0 HA TYR A 15 1.372 20.640 -5.947 1.00 41.22 H new ATOM 0 HB2 TYR A 15 2.138 18.231 -6.918 1.00 41.44 H new ATOM 0 HB3 TYR A 15 2.707 19.242 -8.232 1.00 41.44 H new ATOM 0 HD1 TYR A 15 4.090 21.401 -7.435 1.00 13.54 H new ATOM 0 HD2 TYR A 15 3.583 17.860 -5.119 1.00 15.33 H new ATOM 0 HE1 TYR A 15 6.093 21.966 -6.133 1.00 44.54 H new ATOM 0 HE2 TYR A 15 5.583 18.426 -3.813 1.00 41.14 H new ATOM 0 HH TYR A 15 7.238 19.853 -3.491 1.00 72.34 H new ATOM 257 N ASP A 16 0.601 21.136 -9.071 1.00 52.41 N ATOM 258 CA ASP A 16 0.549 22.135 -10.133 1.00 23.22 C ATOM 259 C ASP A 16 -0.836 22.769 -10.215 1.00 45.34 C ATOM 260 O ASP A 16 -1.364 22.992 -11.304 1.00 22.30 O ATOM 261 CB ASP A 16 0.914 21.501 -11.476 1.00 44.11 C ATOM 262 CG ASP A 16 2.375 21.100 -11.549 1.00 53.44 C ATOM 263 OD1 ASP A 16 3.032 21.059 -10.489 1.00 1.53 O ATOM 264 OD2 ASP A 16 2.860 20.829 -12.668 1.00 24.44 O ATOM 0 H ASP A 16 0.045 20.300 -9.251 1.00 52.41 H new ATOM 0 HA ASP A 16 1.273 22.916 -9.900 1.00 23.22 H new ATOM 0 HB2 ASP A 16 0.290 20.622 -11.641 1.00 44.11 H new ATOM 0 HB3 ASP A 16 0.693 22.204 -12.279 1.00 44.11 H new ATOM 269 N GLY A 17 -1.419 23.058 -9.056 1.00 31.21 N ATOM 270 CA GLY A 17 -2.738 23.663 -9.019 1.00 63.43 C ATOM 271 C GLY A 17 -2.815 24.825 -8.050 1.00 55.51 C ATOM 272 O GLY A 17 -3.189 25.934 -8.431 1.00 4.52 O ATOM 0 H GLY A 17 -1.002 22.884 -8.142 1.00 31.21 H new ATOM 0 HA2 GLY A 17 -3.004 24.009 -10.018 1.00 63.43 H new ATOM 0 HA3 GLY A 17 -3.473 22.909 -8.736 1.00 63.43 H new ATOM 276 N GLU A 18 -2.464 24.571 -6.793 1.00 42.25 N ATOM 277 CA GLU A 18 -2.498 25.606 -5.767 1.00 15.21 C ATOM 278 C GLU A 18 -1.167 26.348 -5.697 1.00 41.34 C ATOM 279 O GLU A 18 -1.132 27.575 -5.606 1.00 40.04 O ATOM 280 CB GLU A 18 -2.825 24.993 -4.404 1.00 22.24 C ATOM 281 CG GLU A 18 -3.118 26.024 -3.327 1.00 32.12 C ATOM 282 CD GLU A 18 -4.471 26.685 -3.506 1.00 1.44 C ATOM 283 OE1 GLU A 18 -5.292 26.157 -4.283 1.00 75.40 O ATOM 284 OE2 GLU A 18 -4.708 27.732 -2.867 1.00 45.41 O ATOM 0 H GLU A 18 -2.153 23.658 -6.461 1.00 42.25 H new ATOM 0 HA GLU A 18 -3.278 26.320 -6.033 1.00 15.21 H new ATOM 0 HB2 GLU A 18 -3.687 24.334 -4.509 1.00 22.24 H new ATOM 0 HB3 GLU A 18 -1.988 24.373 -4.084 1.00 22.24 H new ATOM 0 HG2 GLU A 18 -3.079 25.544 -2.349 1.00 32.12 H new ATOM 0 HG3 GLU A 18 -2.340 26.788 -3.339 1.00 32.12 H new ATOM 291 N ALA A 19 -0.073 25.595 -5.740 1.00 72.53 N ATOM 292 CA ALA A 19 1.261 26.180 -5.684 1.00 34.33 C ATOM 293 C ALA A 19 1.631 26.832 -7.011 1.00 54.24 C ATOM 294 O ALA A 19 2.462 27.738 -7.059 1.00 14.13 O ATOM 295 CB ALA A 19 2.286 25.120 -5.310 1.00 65.12 C ATOM 0 H ALA A 19 -0.084 24.578 -5.813 1.00 72.53 H new ATOM 0 HA ALA A 19 1.259 26.955 -4.917 1.00 34.33 H new ATOM 0 HB1 ALA A 19 3.278 25.570 -5.272 1.00 65.12 H new ATOM 0 HB2 ALA A 19 2.039 24.703 -4.334 1.00 65.12 H new ATOM 0 HB3 ALA A 19 2.277 24.326 -6.056 1.00 65.12 H new