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= -0.178 K(o=-0.18,f=-1.8!) USER MOD Single : A 8 SER OG : rot -90:sc= 1.13 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 0.728 -0.697 -3.084 1.00 60.33 N ATOM 9 CA ALA A 2 -0.034 -0.528 -4.315 1.00 51.41 C ATOM 10 C ALA A 2 -1.148 0.498 -4.134 1.00 34.51 C ATOM 11 O ALA A 2 -1.584 1.131 -5.095 1.00 72.34 O ATOM 12 CB ALA A 2 -0.610 -1.861 -4.768 1.00 21.45 C ATOM 0 HA ALA A 2 0.644 -0.158 -5.084 1.00 51.41 H new ATOM 0 HB1 ALA A 2 -1.176 -1.719 -5.688 1.00 21.45 H new ATOM 0 HB2 ALA A 2 0.202 -2.566 -4.947 1.00 21.45 H new ATOM 0 HB3 ALA A 2 -1.269 -2.255 -3.994 1.00 21.45 H new ATOM 18 N TRP A 3 -1.605 0.655 -2.897 1.00 12.11 N ATOM 19 CA TRP A 3 -2.670 1.604 -2.591 1.00 30.44 C ATOM 20 C TRP A 3 -2.118 3.019 -2.463 1.00 51.11 C ATOM 21 O TRP A 3 -2.801 3.993 -2.781 1.00 5.54 O ATOM 22 CB TRP A 3 -3.382 1.202 -1.298 1.00 12.22 C ATOM 23 CG TRP A 3 -2.479 1.188 -0.102 1.00 21.02 C ATOM 24 CD1 TRP A 3 -1.865 0.099 0.449 1.00 51.33 C ATOM 25 CD2 TRP A 3 -2.090 2.314 0.692 1.00 50.42 C ATOM 26 NE1 TRP A 3 -1.118 0.481 1.537 1.00 41.12 N ATOM 27 CE2 TRP A 3 -1.238 1.835 1.706 1.00 15.04 C ATOM 28 CE3 TRP A 3 -2.376 3.681 0.643 1.00 53.31 C ATOM 29 CZ2 TRP A 3 -0.674 2.675 2.662 1.00 3.13 C ATOM 30 CZ3 TRP A 3 -1.815 4.514 1.593 1.00 72.34 C ATOM 31 CH2 TRP A 3 -0.971 4.009 2.591 1.00 73.13 C ATOM 0 H TRP A 3 -1.255 0.138 -2.090 1.00 12.11 H new ATOM 0 HA TRP A 3 -3.386 1.587 -3.413 1.00 30.44 H new ATOM 0 HB2 TRP A 3 -4.205 1.893 -1.115 1.00 12.22 H new ATOM 0 HB3 TRP A 3 -3.820 0.212 -1.425 1.00 12.22 H new ATOM 0 HD1 TRP A 3 -1.954 -0.913 0.083 1.00 51.33 H new ATOM 0 HE1 TRP A 3 -0.564 -0.143 2.124 1.00 41.12 H new ATOM 0 HE3 TRP A 3 -3.024 4.080 -0.124 1.00 53.31 H new ATOM 0 HZ2 TRP A 3 -0.025 2.287 3.433 1.00 3.13 H new ATOM 0 HZ3 TRP A 3 -2.031 5.572 1.565 1.00 72.34 H new ATOM 0 HH2 TRP A 3 -0.547 4.686 3.318 1.00 73.13 H new ATOM 42 N LYS A 4 -0.879 3.126 -1.997 1.00 5.52 N ATOM 43 CA LYS A 4 -0.233 4.423 -1.829 1.00 15.24 C ATOM 44 C LYS A 4 0.113 5.038 -3.181 1.00 22.01 C ATOM 45 O LYS A 4 0.201 6.258 -3.314 1.00 74.34 O ATOM 46 CB LYS A 4 1.033 4.280 -0.982 1.00 21.22 C ATOM 47 CG LYS A 4 1.570 5.602 -0.462 1.00 43.11 C ATOM 48 CD LYS A 4 3.079 5.691 -0.618 1.00 41.14 C ATOM 49 CE LYS A 4 3.532 7.125 -0.847 1.00 41.01 C ATOM 50 NZ LYS A 4 4.916 7.189 -1.393 1.00 3.15 N ATOM 0 H LYS A 4 -0.301 2.330 -1.728 1.00 5.52 H new ATOM 0 HA LYS A 4 -0.932 5.085 -1.317 1.00 15.24 H new ATOM 0 HB2 LYS A 4 0.822 3.625 -0.136 1.00 21.22 H new ATOM 0 HB3 LYS A 4 1.805 3.793 -1.577 1.00 21.22 H new ATOM 0 HG2 LYS A 4 1.099 6.424 -1.000 1.00 43.11 H new ATOM 0 HG3 LYS A 4 1.305 5.715 0.589 1.00 43.11 H new ATOM 0 HD2 LYS A 4 3.562 5.294 0.275 1.00 41.14 H new ATOM 0 HD3 LYS A 4 3.397 5.070 -1.455 1.00 41.14 H new ATOM 0 HE2 LYS A 4 2.846 7.617 -1.537 1.00 41.01 H new ATOM 0 HE3 LYS A 4 3.487 7.675 0.093 1.00 41.01 H new ATOM 0 HZ1 LYS A 4 5.188 8.183 -1.535 1.00 3.15 H new ATOM 0 HZ2 LYS A 4 5.574 6.743 -0.723 1.00 3.15 H new ATOM 0 HZ3 LYS A 4 4.954 6.686 -2.303 1.00 3.15 H new ATOM 64 N ASN A 5 0.308 4.185 -4.181 1.00 63.21 N ATOM 65 CA ASN A 5 0.645 4.645 -5.524 1.00 35.14 C ATOM 66 C ASN A 5 -0.352 5.695 -6.004 1.00 74.03 C ATOM 67 O ASN A 5 0.034 6.780 -6.440 1.00 72.32 O ATOM 68 CB ASN A 5 0.670 3.466 -6.498 1.00 72.40 C ATOM 69 CG ASN A 5 1.781 3.586 -7.523 1.00 10.20 C ATOM 70 OD1 ASN A 5 2.812 4.208 -7.267 1.00 23.45 O ATOM 71 ND2 ASN A 5 1.575 2.991 -8.692 1.00 34.31 N ATOM 0 H ASN A 5 0.239 3.172 -4.087 1.00 63.21 H new ATOM 0 HA ASN A 5 1.635 5.099 -5.489 1.00 35.14 H new ATOM 0 HB2 ASN A 5 0.794 2.539 -5.939 1.00 72.40 H new ATOM 0 HB3 ASN A 5 -0.289 3.402 -7.012 1.00 72.40 H new ATOM 0 HD21 ASN A 5 2.287 3.039 -9.421 1.00 34.31 H new ATOM 0 HD22 ASN A 5 0.705 2.486 -8.861 1.00 34.31 H new ATOM 78 N PHE A 6 -1.637 5.365 -5.921 1.00 50.11 N ATOM 79 CA PHE A 6 -2.690 6.279 -6.348 1.00 12.12 C ATOM 80 C PHE A 6 -2.558 7.627 -5.645 1.00 35.15 C ATOM 81 O PHE A 6 -2.544 8.676 -6.288 1.00 72.04 O ATOM 82 CB PHE A 6 -4.066 5.674 -6.062 1.00 13.31 C ATOM 83 CG PHE A 6 -5.202 6.628 -6.301 1.00 43.03 C ATOM 84 CD1 PHE A 6 -5.263 7.373 -7.468 1.00 14.53 C ATOM 85 CD2 PHE A 6 -6.207 6.779 -5.360 1.00 75.34 C ATOM 86 CE1 PHE A 6 -6.307 8.252 -7.690 1.00 3.31 C ATOM 87 CE2 PHE A 6 -7.254 7.656 -5.577 1.00 65.23 C ATOM 88 CZ PHE A 6 -7.304 8.393 -6.744 1.00 64.33 C ATOM 0 H PHE A 6 -1.974 4.472 -5.562 1.00 50.11 H new ATOM 0 HA PHE A 6 -2.586 6.437 -7.421 1.00 12.12 H new ATOM 0 HB2 PHE A 6 -4.204 4.793 -6.689 1.00 13.31 H new ATOM 0 HB3 PHE A 6 -4.097 5.336 -5.026 1.00 13.31 H new ATOM 0 HD1 PHE A 6 -4.487 7.266 -8.212 1.00 14.53 H new ATOM 0 HD2 PHE A 6 -6.173 6.205 -4.446 1.00 75.34 H new ATOM 0 HE1 PHE A 6 -6.343 8.828 -8.603 1.00 3.31 H new ATOM 0 HE2 PHE A 6 -8.031 7.764 -4.835 1.00 65.23 H new ATOM 0 HZ PHE A 6 -8.121 9.078 -6.917 1.00 64.33 H new ATOM 98 N TRP A 7 -2.463 7.589 -4.320 1.00 53.35 N ATOM 99 CA TRP A 7 -2.333 8.808 -3.529 1.00 34.51 C ATOM 100 C TRP A 7 -1.111 9.610 -3.962 1.00 14.15 C ATOM 101 O TRP A 7 -1.117 10.840 -3.914 1.00 43.22 O ATOM 102 CB TRP A 7 -2.234 8.465 -2.041 1.00 42.44 C ATOM 103 CG TRP A 7 -3.434 7.737 -1.518 1.00 33.31 C ATOM 104 CD1 TRP A 7 -3.441 6.563 -0.820 1.00 64.21 C ATOM 105 CD2 TRP A 7 -4.803 8.133 -1.652 1.00 55.22 C ATOM 106 NE1 TRP A 7 -4.731 6.206 -0.513 1.00 33.54 N ATOM 107 CE2 TRP A 7 -5.586 7.153 -1.011 1.00 61.11 C ATOM 108 CE3 TRP A 7 -5.445 9.222 -2.250 1.00 25.33 C ATOM 109 CZ2 TRP A 7 -6.975 7.230 -0.953 1.00 41.13 C ATOM 110 CZ3 TRP A 7 -6.823 9.297 -2.192 1.00 31.23 C ATOM 111 CH2 TRP A 7 -7.576 8.307 -1.547 1.00 32.43 C ATOM 0 H TRP A 7 -2.474 6.729 -3.772 1.00 53.35 H new ATOM 0 HA TRP A 7 -3.221 9.418 -3.696 1.00 34.51 H new ATOM 0 HB2 TRP A 7 -1.347 7.854 -1.875 1.00 42.44 H new ATOM 0 HB3 TRP A 7 -2.099 9.385 -1.472 1.00 42.44 H new ATOM 0 HD1 TRP A 7 -2.561 5.998 -0.549 1.00 64.21 H new ATOM 0 HE1 TRP A 7 -5.008 5.371 0.003 1.00 33.54 H new ATOM 0 HE3 TRP A 7 -4.873 9.991 -2.748 1.00 25.33 H new ATOM 0 HZ2 TRP A 7 -7.557 6.467 -0.457 1.00 41.13 H new ATOM 0 HZ3 TRP A 7 -7.329 10.133 -2.652 1.00 31.23 H new ATOM 0 HH2 TRP A 7 -8.652 8.395 -1.518 1.00 32.43 H new ATOM 122 N SER A 8 -0.066 8.907 -4.383 1.00 65.43 N ATOM 123 CA SER A 8 1.165 9.555 -4.821 1.00 62.31 C ATOM 124 C SER A 8 0.928 10.371 -6.088 1.00 3.20 C ATOM 125 O SER A 8 1.434 11.485 -6.225 1.00 60.05 O ATOM 126 CB SER A 8 2.256 8.511 -5.070 1.00 74.31 C ATOM 127 OG SER A 8 2.293 8.128 -6.434 1.00 22.10 O ATOM 0 H SER A 8 -0.046 7.888 -4.430 1.00 65.43 H new ATOM 0 HA SER A 8 1.492 10.230 -4.030 1.00 62.31 H new ATOM 0 HB2 SER A 8 3.225 8.915 -4.776 1.00 74.31 H new ATOM 0 HB3 SER A 8 2.074 7.635 -4.448 1.00 74.31 H new ATOM 0 HG SER A 8 1.694 7.366 -6.576 1.00 22.10 H new ATOM 133 N SER A 9 0.155 9.808 -7.011 1.00 45.33 N ATOM 134 CA SER A 9 -0.146 10.481 -8.269 1.00 54.23 C ATOM 135 C SER A 9 -0.915 11.776 -8.022 1.00 72.41 C ATOM 136 O SER A 9 -0.524 12.844 -8.494 1.00 24.11 O ATOM 137 CB SER A 9 -0.957 9.560 -9.183 1.00 63.03 C ATOM 138 OG SER A 9 -0.131 8.965 -10.170 1.00 11.53 O ATOM 0 H SER A 9 -0.274 8.888 -6.911 1.00 45.33 H new ATOM 0 HA SER A 9 0.798 10.726 -8.756 1.00 54.23 H new ATOM 0 HB2 SER A 9 -1.436 8.782 -8.588 1.00 63.03 H new ATOM 0 HB3 SER A 9 -1.752 10.129 -9.665 1.00 63.03 H new ATOM 0 HG SER A 9 -0.672 8.380 -10.740 1.00 11.53 H new ATOM 144 N LEU A 10 -2.012 11.672 -7.279 1.00 43.14 N ATOM 145 CA LEU A 10 -2.837 12.834 -6.968 1.00 74.22 C ATOM 146 C LEU A 10 -1.993 13.961 -6.382 1.00 60.14 C ATOM 147 O LEU A 10 -2.211 15.134 -6.685 1.00 4.44 O ATOM 148 CB LEU A 10 -3.946 12.448 -5.987 1.00 5.33 C ATOM 149 CG LEU A 10 -4.771 11.215 -6.356 1.00 43.24 C ATOM 150 CD1 LEU A 10 -5.796 10.915 -5.274 1.00 62.31 C ATOM 151 CD2 LEU A 10 -5.455 11.415 -7.701 1.00 21.10 C ATOM 0 H LEU A 10 -2.350 10.796 -6.881 1.00 43.14 H new ATOM 0 HA LEU A 10 -3.287 13.188 -7.895 1.00 74.22 H new ATOM 0 HB2 LEU A 10 -3.495 12.279 -5.009 1.00 5.33 H new ATOM 0 HB3 LEU A 10 -4.623 13.296 -5.884 1.00 5.33 H new ATOM 0 HG LEU A 10 -4.098 10.361 -6.436 1.00 43.24 H new ATOM 0 HD11 LEU A 10 -6.374 10.034 -5.554 1.00 62.31 H new ATOM 0 HD12 LEU A 10 -5.284 10.728 -4.330 1.00 62.31 H new ATOM 0 HD13 LEU A 10 -6.466 11.767 -5.161 1.00 62.31 H new ATOM 0 HD21 LEU A 10 -6.038 10.528 -7.948 1.00 21.10 H new ATOM 0 HD22 LEU A 10 -6.116 12.280 -7.648 1.00 21.10 H new ATOM 0 HD23 LEU A 10 -4.702 11.580 -8.471 1.00 21.10 H new ATOM 163 N ARG A 11 -1.028 13.596 -5.545 1.00 3.21 N ATOM 164 CA ARG A 11 -0.150 14.577 -4.918 1.00 24.43 C ATOM 165 C ARG A 11 0.479 15.492 -5.964 1.00 55.14 C ATOM 166 O ARG A 11 0.459 16.715 -5.827 1.00 51.52 O ATOM 167 CB ARG A 11 0.947 13.872 -4.117 1.00 11.02 C ATOM 168 CG ARG A 11 1.436 14.671 -2.920 1.00 34.14 C ATOM 169 CD ARG A 11 1.798 13.763 -1.755 1.00 2.33 C ATOM 170 NE ARG A 11 1.879 14.496 -0.494 1.00 50.42 N ATOM 171 CZ ARG A 11 1.990 13.909 0.692 1.00 64.31 C ATOM 172 NH1 ARG A 11 2.035 12.586 0.779 1.00 55.52 N ATOM 173 NH2 ARG A 11 2.058 14.644 1.794 1.00 5.23 N ATOM 0 H ARG A 11 -0.834 12.629 -5.285 1.00 3.21 H new ATOM 0 HA ARG A 11 -0.751 15.186 -4.242 1.00 24.43 H new ATOM 0 HB2 ARG A 11 0.571 12.909 -3.771 1.00 11.02 H new ATOM 0 HB3 ARG A 11 1.791 13.667 -4.775 1.00 11.02 H new ATOM 0 HG2 ARG A 11 2.306 15.262 -3.206 1.00 34.14 H new ATOM 0 HG3 ARG A 11 0.662 15.373 -2.609 1.00 34.14 H new ATOM 0 HD2 ARG A 11 1.053 12.972 -1.667 1.00 2.33 H new ATOM 0 HD3 ARG A 11 2.754 13.280 -1.956 1.00 2.33 H new ATOM 0 HE ARG A 11 1.849 15.515 -0.526 1.00 50.42 H new ATOM 0 HH11 ARG A 11 1.984 12.017 -0.066 1.00 55.52 H new ATOM 0 HH12 ARG A 11 2.120 12.137 1.691 1.00 55.52 H new ATOM 0 HH21 ARG A 11 2.025 15.662 1.731 1.00 5.23 H new ATOM 0 HH22 ARG A 11 2.143 14.192 2.704 1.00 5.23 H new ATOM 187 N LYS A 12 1.036 14.891 -7.010 1.00 41.31 N ATOM 188 CA LYS A 12 1.670 15.651 -8.081 1.00 71.13 C ATOM 189 C LYS A 12 0.685 16.632 -8.709 1.00 0.11 C ATOM 190 O LYS A 12 1.051 17.752 -9.064 1.00 74.21 O ATOM 191 CB LYS A 12 2.215 14.704 -9.153 1.00 21.35 C ATOM 192 CG LYS A 12 3.686 14.367 -8.975 1.00 55.04 C ATOM 193 CD LYS A 12 3.942 13.670 -7.650 1.00 4.32 C ATOM 194 CE LYS A 12 4.536 14.624 -6.625 1.00 0.34 C ATOM 195 NZ LYS A 12 5.406 13.915 -5.646 1.00 1.32 N ATOM 0 H LYS A 12 1.061 13.879 -7.139 1.00 41.31 H new ATOM 0 HA LYS A 12 2.496 16.217 -7.651 1.00 71.13 H new ATOM 0 HB2 LYS A 12 1.635 13.781 -9.140 1.00 21.35 H new ATOM 0 HB3 LYS A 12 2.071 15.157 -10.134 1.00 21.35 H new ATOM 0 HG2 LYS A 12 4.015 13.727 -9.793 1.00 55.04 H new ATOM 0 HG3 LYS A 12 4.278 15.281 -9.027 1.00 55.04 H new ATOM 0 HD2 LYS A 12 3.008 13.259 -7.267 1.00 4.32 H new ATOM 0 HD3 LYS A 12 4.620 12.831 -7.804 1.00 4.32 H new ATOM 0 HE2 LYS A 12 5.116 15.392 -7.137 1.00 0.34 H new ATOM 0 HE3 LYS A 12 3.732 15.133 -6.094 1.00 0.34 H new ATOM 0 HZ1 LYS A 12 5.791 14.600 -4.965 1.00 1.32 H new ATOM 0 HZ2 LYS A 12 4.847 13.199 -5.139 1.00 1.32 H new ATOM 0 HZ3 LYS A 12 6.188 13.450 -6.150 1.00 1.32 H new ATOM 209 N GLY A 13 -0.567 16.204 -8.841 1.00 40.21 N ATOM 210 CA GLY A 13 -1.585 17.058 -9.425 1.00 10.14 C ATOM 211 C GLY A 13 -1.772 18.349 -8.652 1.00 23.20 C ATOM 212 O GLY A 13 -1.687 19.438 -9.219 1.00 41.23 O ATOM 0 H GLY A 13 -0.894 15.282 -8.554 1.00 40.21 H new ATOM 0 HA2 GLY A 13 -1.313 17.291 -10.455 1.00 10.14 H new ATOM 0 HA3 GLY A 13 -2.531 16.518 -9.460 1.00 10.14 H new ATOM 216 N PHE A 14 -2.028 18.228 -7.354 1.00 34.42 N ATOM 217 CA PHE A 14 -2.231 19.394 -6.502 1.00 44.13 C ATOM 218 C PHE A 14 -0.938 20.192 -6.357 1.00 30.00 C ATOM 219 O PHE A 14 -0.964 21.408 -6.168 1.00 54.44 O ATOM 220 CB PHE A 14 -2.735 18.964 -5.123 1.00 55.14 C ATOM 221 CG PHE A 14 -3.354 20.083 -4.336 1.00 11.43 C ATOM 222 CD1 PHE A 14 -2.558 21.019 -3.695 1.00 15.41 C ATOM 223 CD2 PHE A 14 -4.731 20.200 -4.236 1.00 72.25 C ATOM 224 CE1 PHE A 14 -3.125 22.050 -2.969 1.00 33.21 C ATOM 225 CE2 PHE A 14 -5.304 21.228 -3.512 1.00 43.41 C ATOM 226 CZ PHE A 14 -4.500 22.155 -2.878 1.00 45.23 C ATOM 0 H PHE A 14 -2.100 17.334 -6.869 1.00 34.42 H new ATOM 0 HA PHE A 14 -2.981 20.030 -6.972 1.00 44.13 H new ATOM 0 HB2 PHE A 14 -3.469 18.167 -5.245 1.00 55.14 H new ATOM 0 HB3 PHE A 14 -1.903 18.547 -4.555 1.00 55.14 H new ATOM 0 HD1 PHE A 14 -1.483 20.942 -3.763 1.00 15.41 H new ATOM 0 HD2 PHE A 14 -5.365 19.478 -4.730 1.00 72.25 H new ATOM 0 HE1 PHE A 14 -2.494 22.773 -2.473 1.00 33.21 H new ATOM 0 HE2 PHE A 14 -6.379 21.307 -3.442 1.00 43.41 H new ATOM 0 HZ PHE A 14 -4.945 22.960 -2.312 1.00 45.23 H new ATOM 236 N TYR A 15 0.191 19.498 -6.445 1.00 43.25 N ATOM 237 CA TYR A 15 1.494 20.140 -6.321 1.00 4.20 C ATOM 238 C TYR A 15 1.628 21.298 -7.306 1.00 71.51 C ATOM 239 O TYR A 15 2.292 22.295 -7.023 1.00 65.44 O ATOM 240 CB TYR A 15 2.612 19.123 -6.557 1.00 41.14 C ATOM 241 CG TYR A 15 3.848 19.376 -5.723 1.00 54.34 C ATOM 242 CD1 TYR A 15 4.613 20.521 -5.909 1.00 14.12 C ATOM 243 CD2 TYR A 15 4.249 18.471 -4.749 1.00 24.30 C ATOM 244 CE1 TYR A 15 5.743 20.756 -5.150 1.00 35.14 C ATOM 245 CE2 TYR A 15 5.377 18.698 -3.984 1.00 41.00 C ATOM 246 CZ TYR A 15 6.121 19.842 -4.188 1.00 75.34 C ATOM 247 OH TYR A 15 7.245 20.073 -3.429 1.00 74.41 O ATOM 0 H TYR A 15 0.230 18.491 -6.602 1.00 43.25 H new ATOM 0 HA TYR A 15 1.580 20.536 -5.309 1.00 4.20 H new ATOM 0 HB2 TYR A 15 2.235 18.124 -6.338 1.00 41.14 H new ATOM 0 HB3 TYR A 15 2.887 19.136 -7.612 1.00 41.14 H new ATOM 0 HD1 TYR A 15 4.319 21.240 -6.660 1.00 14.12 H new ATOM 0 HD2 TYR A 15 3.669 17.574 -4.587 1.00 24.30 H new ATOM 0 HE1 TYR A 15 6.327 21.650 -5.309 1.00 35.14 H new ATOM 0 HE2 TYR A 15 5.675 17.984 -3.230 1.00 41.00 H new ATOM 0 HH TYR A 15 7.371 19.334 -2.797 1.00 74.41 H new ATOM 257 N ASP A 16 0.991 21.157 -8.463 1.00 71.02 N ATOM 258 CA ASP A 16 1.036 22.190 -9.491 1.00 52.42 C ATOM 259 C ASP A 16 -0.326 22.861 -9.648 1.00 24.24 C ATOM 260 O ASP A 16 -0.664 23.359 -10.720 1.00 42.33 O ATOM 261 CB ASP A 16 1.480 21.592 -10.827 1.00 0.21 C ATOM 262 CG ASP A 16 2.975 21.345 -10.882 1.00 12.10 C ATOM 263 OD1 ASP A 16 3.442 20.384 -10.235 1.00 10.53 O ATOM 264 OD2 ASP A 16 3.677 22.112 -11.573 1.00 63.21 O ATOM 0 H ASP A 16 0.437 20.337 -8.713 1.00 71.02 H new ATOM 0 HA ASP A 16 1.759 22.944 -9.181 1.00 52.42 H new ATOM 0 HB2 ASP A 16 0.953 20.653 -10.994 1.00 0.21 H new ATOM 0 HB3 ASP A 16 1.196 22.265 -11.636 1.00 0.21 H new ATOM 269 N GLY A 17 -1.104 22.868 -8.569 1.00 63.14 N ATOM 270 CA GLY A 17 -2.420 23.478 -8.608 1.00 43.33 C ATOM 271 C GLY A 17 -2.505 24.727 -7.753 1.00 34.33 C ATOM 272 O GLY A 17 -2.874 25.795 -8.239 1.00 14.13 O ATOM 0 H GLY A 17 -0.846 22.462 -7.669 1.00 63.14 H new ATOM 0 HA2 GLY A 17 -2.670 23.729 -9.639 1.00 43.33 H new ATOM 0 HA3 GLY A 17 -3.162 22.756 -8.266 1.00 43.33 H new ATOM 276 N GLU A 18 -2.165 24.591 -6.475 1.00 30.02 N ATOM 277 CA GLU A 18 -2.208 25.717 -5.550 1.00 11.42 C ATOM 278 C GLU A 18 -0.894 26.492 -5.574 1.00 44.24 C ATOM 279 O GLU A 18 -0.886 27.723 -5.592 1.00 35.40 O ATOM 280 CB GLU A 18 -2.498 25.229 -4.129 1.00 72.42 C ATOM 281 CG GLU A 18 -2.996 26.322 -3.199 1.00 5.11 C ATOM 282 CD GLU A 18 -4.446 26.686 -3.449 1.00 33.30 C ATOM 283 OE1 GLU A 18 -5.026 26.170 -4.428 1.00 32.05 O ATOM 284 OE2 GLU A 18 -5.001 27.486 -2.667 1.00 73.51 O ATOM 0 H GLU A 18 -1.857 23.713 -6.057 1.00 30.02 H new ATOM 0 HA GLU A 18 -3.009 26.384 -5.868 1.00 11.42 H new ATOM 0 HB2 GLU A 18 -3.242 24.434 -4.172 1.00 72.42 H new ATOM 0 HB3 GLU A 18 -1.590 24.794 -3.711 1.00 72.42 H new ATOM 0 HG2 GLU A 18 -2.881 25.995 -2.166 1.00 5.11 H new ATOM 0 HG3 GLU A 18 -2.376 27.210 -3.323 1.00 5.11 H new ATOM 291 N ALA A 19 0.217 25.762 -5.575 1.00 32.03 N ATOM 292 CA ALA A 19 1.537 26.379 -5.598 1.00 50.45 C ATOM 293 C ALA A 19 1.767 27.133 -6.904 1.00 0.42 C ATOM 294 O ALA A 19 2.570 28.064 -6.961 1.00 74.03 O ATOM 295 CB ALA A 19 2.616 25.326 -5.398 1.00 61.42 C ATOM 0 H ALA A 19 0.229 24.742 -5.560 1.00 32.03 H new ATOM 0 HA ALA A 19 1.590 27.097 -4.779 1.00 50.45 H new ATOM 0 HB1 ALA A 19 3.597 25.802 -5.418 1.00 61.42 H new ATOM 0 HB2 ALA A 19 2.470 24.834 -4.436 1.00 61.42 H new ATOM 0 HB3 ALA A 19 2.555 24.587 -6.197 1.00 61.42 H new