USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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+ 159:sc= 0.00617 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0601 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -176:sc= 0.247 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.031) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 32 THR OG1 : rot 74:sc= 0.498 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 -4.650 -0.938 -2.626 1.00 0.00 N ATOM 49 CA LYS A 4 -4.037 -1.187 -1.314 1.00 0.00 C ATOM 50 C LYS A 4 -3.849 0.100 -0.492 1.00 0.00 C ATOM 51 O LYS A 4 -4.289 0.113 0.654 1.00 0.00 O ATOM 52 CB LYS A 4 -2.707 -1.963 -1.451 1.00 0.00 C ATOM 53 CG LYS A 4 -2.705 -3.212 -0.564 1.00 0.00 C ATOM 54 CD LYS A 4 -3.715 -4.260 -1.057 1.00 0.00 C ATOM 55 CE LYS A 4 -4.681 -4.625 0.072 1.00 0.00 C ATOM 56 NZ LYS A 4 -5.842 -5.394 -0.431 1.00 0.00 N ATOM 0 HA LYS A 4 -4.738 -1.812 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.556 -2.251 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.874 -1.316 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.706 -3.647 -0.551 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.944 -2.931 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.270 -3.870 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.189 -5.151 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.155 -5.211 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.030 -3.716 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.276 -5.921 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.541 -4.741 -0.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.525 -6.062 -1.163 1.00 0.00 H new ATOM 70 N PRO A 5 -3.212 1.158 -1.038 1.00 0.00 N ATOM 71 CA PRO A 5 -3.118 2.448 -0.372 1.00 0.00 C ATOM 72 C PRO A 5 -4.435 3.221 -0.507 1.00 0.00 C ATOM 73 O PRO A 5 -4.837 3.553 -1.620 1.00 0.00 O ATOM 74 CB PRO A 5 -1.976 3.191 -1.070 1.00 0.00 C ATOM 75 CG PRO A 5 -1.894 2.576 -2.468 1.00 0.00 C ATOM 76 CD PRO A 5 -2.607 1.231 -2.364 1.00 0.00 C ATOM 0 HA PRO A 5 -2.929 2.338 0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.176 4.261 -1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.037 3.068 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.373 3.218 -3.208 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.858 2.448 -2.780 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.368 1.140 -3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.903 0.411 -2.510 1.00 0.00 H new ATOM 84 N GLU A 6 -5.070 3.519 0.629 1.00 0.00 N ATOM 85 CA GLU A 6 -6.306 4.278 0.819 1.00 0.00 C ATOM 86 C GLU A 6 -6.709 4.175 2.296 1.00 0.00 C ATOM 87 O GLU A 6 -6.216 3.306 3.008 1.00 0.00 O ATOM 88 CB GLU A 6 -7.435 3.750 -0.094 1.00 0.00 C ATOM 89 CG GLU A 6 -7.633 4.635 -1.339 1.00 0.00 C ATOM 90 CD GLU A 6 -8.968 5.384 -1.273 1.00 0.00 C ATOM 91 OE1 GLU A 6 -9.124 6.175 -0.310 1.00 0.00 O ATOM 92 OE2 GLU A 6 -9.821 5.140 -2.158 1.00 0.00 O ATOM 0 H GLU A 6 -4.695 3.204 1.524 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.139 5.320 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.202 2.732 -0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.366 3.705 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.814 5.350 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.602 4.018 -2.237 1.00 0.00 H new ATOM 99 N ALA A 7 -7.610 5.058 2.735 1.00 0.00 N ATOM 100 CA ALA A 7 -8.123 5.167 4.107 1.00 0.00 C ATOM 101 C ALA A 7 -7.068 5.750 5.082 1.00 0.00 C ATOM 102 O ALA A 7 -6.416 5.007 5.819 1.00 0.00 O ATOM 103 CB ALA A 7 -8.730 3.826 4.567 1.00 0.00 C ATOM 0 H ALA A 7 -8.024 5.752 2.113 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.936 5.893 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.105 3.927 5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.551 3.552 3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.964 3.051 4.537 1.00 0.00 H new ATOM 109 N PRO A 8 -6.874 7.085 5.098 1.00 0.00 N ATOM 110 CA PRO A 8 -5.929 7.726 6.004 1.00 0.00 C ATOM 111 C PRO A 8 -6.433 7.681 7.452 1.00 0.00 C ATOM 112 O PRO A 8 -7.600 7.974 7.724 1.00 0.00 O ATOM 113 CB PRO A 8 -5.761 9.160 5.501 1.00 0.00 C ATOM 114 CG PRO A 8 -7.007 9.444 4.658 1.00 0.00 C ATOM 115 CD PRO A 8 -7.618 8.077 4.337 1.00 0.00 C ATOM 0 HA PRO A 8 -4.970 7.208 6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.681 9.861 6.332 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.853 9.264 4.907 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.714 10.069 5.204 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.747 9.980 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.674 8.055 4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.556 7.869 3.269 1.00 0.00 H new ATOM 123 N GLY A 9 -5.517 7.333 8.360 1.00 0.00 N ATOM 124 CA GLY A 9 -5.737 7.258 9.803 1.00 0.00 C ATOM 125 C GLY A 9 -5.136 8.468 10.523 1.00 0.00 C ATOM 126 O GLY A 9 -5.220 9.593 10.035 1.00 0.00 O ATOM 0 H GLY A 9 -4.563 7.086 8.097 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.806 7.205 10.007 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.292 6.343 10.193 1.00 0.00 H new ATOM 130 N GLU A 10 -4.502 8.235 11.678 1.00 0.00 N ATOM 131 CA GLU A 10 -3.892 9.291 12.506 1.00 0.00 C ATOM 132 C GLU A 10 -2.406 9.012 12.800 1.00 0.00 C ATOM 133 O GLU A 10 -1.862 9.414 13.824 1.00 0.00 O ATOM 134 CB GLU A 10 -4.753 9.542 13.762 1.00 0.00 C ATOM 135 CG GLU A 10 -4.533 10.972 14.287 1.00 0.00 C ATOM 136 CD GLU A 10 -5.537 11.386 15.367 1.00 0.00 C ATOM 137 OE1 GLU A 10 -6.639 11.843 14.982 1.00 0.00 O ATOM 138 OE2 GLU A 10 -5.166 11.324 16.563 1.00 0.00 O ATOM 0 H GLU A 10 -4.395 7.300 12.071 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.883 10.224 11.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.806 9.393 13.524 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.496 8.820 14.537 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.524 11.051 14.691 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.599 11.671 13.453 1.00 0.00 H new ATOM 145 N ASP A 11 -1.744 8.296 11.888 1.00 0.00 N ATOM 146 CA ASP A 11 -0.328 7.942 12.000 1.00 0.00 C ATOM 147 C ASP A 11 0.323 7.781 10.616 1.00 0.00 C ATOM 148 O ASP A 11 1.271 7.028 10.469 1.00 0.00 O ATOM 149 CB ASP A 11 -0.178 6.679 12.881 1.00 0.00 C ATOM 150 CG ASP A 11 1.148 6.608 13.665 1.00 0.00 C ATOM 151 OD1 ASP A 11 2.043 7.463 13.445 1.00 0.00 O ATOM 152 OD2 ASP A 11 1.235 5.714 14.540 1.00 0.00 O ATOM 0 H ASP A 11 -2.184 7.941 11.039 1.00 0.00 H new ATOM 0 HA ASP A 11 0.208 8.756 12.488 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.007 6.642 13.588 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.260 5.796 12.247 1.00 0.00 H new ATOM 157 N ALA A 12 -0.172 8.467 9.574 1.00 0.00 N ATOM 158 CA ALA A 12 0.383 8.402 8.215 1.00 0.00 C ATOM 159 C ALA A 12 1.744 9.131 8.104 1.00 0.00 C ATOM 160 O ALA A 12 1.899 10.088 7.349 1.00 0.00 O ATOM 161 CB ALA A 12 -0.678 8.904 7.219 1.00 0.00 C ATOM 0 H ALA A 12 -0.977 9.088 9.653 1.00 0.00 H new ATOM 0 HA ALA A 12 0.614 7.367 7.961 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.276 8.860 6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.566 8.275 7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.944 9.933 7.459 1.00 0.00 H new ATOM 167 N SER A 13 2.737 8.679 8.877 1.00 0.00 N ATOM 168 CA SER A 13 4.137 9.095 8.821 1.00 0.00 C ATOM 169 C SER A 13 4.861 8.520 7.597 1.00 0.00 C ATOM 170 O SER A 13 4.352 7.659 6.876 1.00 0.00 O ATOM 171 CB SER A 13 4.869 8.673 10.114 1.00 0.00 C ATOM 172 OG SER A 13 4.449 7.402 10.575 1.00 0.00 O ATOM 0 H SER A 13 2.574 7.975 9.597 1.00 0.00 H new ATOM 0 HA SER A 13 4.151 10.181 8.731 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.944 8.655 9.932 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.690 9.417 10.890 1.00 0.00 H new ATOM 0 HG SER A 13 4.937 7.173 11.393 1.00 0.00 H new ATOM 178 N ALA A 14 6.114 8.950 7.415 1.00 0.00 N ATOM 179 CA ALA A 14 7.038 8.399 6.427 1.00 0.00 C ATOM 180 C ALA A 14 7.389 6.913 6.671 1.00 0.00 C ATOM 181 O ALA A 14 7.939 6.270 5.778 1.00 0.00 O ATOM 182 CB ALA A 14 8.289 9.289 6.407 1.00 0.00 C ATOM 0 H ALA A 14 6.520 9.708 7.964 1.00 0.00 H new ATOM 0 HA ALA A 14 6.552 8.404 5.451 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.999 8.902 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.007 10.306 6.135 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.749 9.292 7.395 1.00 0.00 H new ATOM 188 N GLU A 15 7.045 6.355 7.842 1.00 0.00 N ATOM 189 CA GLU A 15 7.310 4.958 8.198 1.00 0.00 C ATOM 190 C GLU A 15 6.066 4.074 8.057 1.00 0.00 C ATOM 191 O GLU A 15 6.135 3.010 7.438 1.00 0.00 O ATOM 192 CB GLU A 15 7.867 4.876 9.628 1.00 0.00 C ATOM 193 CG GLU A 15 8.854 3.705 9.772 1.00 0.00 C ATOM 194 CD GLU A 15 10.266 4.183 10.129 1.00 0.00 C ATOM 195 OE1 GLU A 15 10.548 4.285 11.341 1.00 0.00 O ATOM 196 OE2 GLU A 15 11.066 4.389 9.184 1.00 0.00 O ATOM 0 H GLU A 15 6.567 6.873 8.579 1.00 0.00 H new ATOM 0 HA GLU A 15 8.052 4.578 7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.368 5.811 9.881 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.046 4.753 10.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.497 3.023 10.543 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.887 3.142 8.839 1.00 0.00 H new ATOM 203 N GLU A 16 4.911 4.527 8.571 1.00 0.00 N ATOM 204 CA GLU A 16 3.630 3.842 8.368 1.00 0.00 C ATOM 205 C GLU A 16 3.343 3.632 6.883 1.00 0.00 C ATOM 206 O GLU A 16 2.821 2.584 6.511 1.00 0.00 O ATOM 207 CB GLU A 16 2.484 4.632 9.015 1.00 0.00 C ATOM 208 CG GLU A 16 2.103 4.101 10.418 1.00 0.00 C ATOM 209 CD GLU A 16 0.644 3.606 10.558 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.241 4.007 9.763 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.427 2.776 11.470 1.00 0.00 O ATOM 0 H GLU A 16 4.842 5.374 9.135 1.00 0.00 H new ATOM 0 HA GLU A 16 3.701 2.865 8.846 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.772 5.680 9.095 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.609 4.590 8.366 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.775 3.281 10.674 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.273 4.893 11.148 1.00 0.00 H new ATOM 218 N LEU A 17 3.761 4.570 6.023 1.00 0.00 N ATOM 219 CA LEU A 17 3.664 4.407 4.579 1.00 0.00 C ATOM 220 C LEU A 17 4.476 3.219 4.081 1.00 0.00 C ATOM 221 O LEU A 17 3.911 2.381 3.389 1.00 0.00 O ATOM 222 CB LEU A 17 4.073 5.699 3.860 1.00 0.00 C ATOM 223 CG LEU A 17 3.054 6.128 2.791 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.694 6.474 3.416 1.00 0.00 C ATOM 225 CD2 LEU A 17 3.615 7.330 2.020 1.00 0.00 C ATOM 0 H LEU A 17 4.173 5.457 6.314 1.00 0.00 H new ATOM 0 HA LEU A 17 2.621 4.198 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.184 6.499 4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.047 5.557 3.392 1.00 0.00 H new ATOM 0 HG LEU A 17 2.891 5.295 2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.999 6.773 2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.300 5.601 3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.817 7.294 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.899 7.641 1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.792 8.155 2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.553 7.050 1.541 1.00 0.00 H new ATOM 237 N SER A 18 5.757 3.098 4.457 1.00 0.00 N ATOM 238 CA SER A 18 6.568 1.924 4.117 1.00 0.00 C ATOM 239 C SER A 18 5.904 0.628 4.591 1.00 0.00 C ATOM 240 O SER A 18 5.942 -0.356 3.859 1.00 0.00 O ATOM 241 CB SER A 18 7.990 2.066 4.673 1.00 0.00 C ATOM 242 OG SER A 18 8.751 0.899 4.424 1.00 0.00 O ATOM 0 H SER A 18 6.255 3.804 5.000 1.00 0.00 H new ATOM 0 HA SER A 18 6.639 1.868 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.478 2.927 4.217 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.948 2.255 5.746 1.00 0.00 H new ATOM 0 HG SER A 18 9.654 1.014 4.786 1.00 0.00 H new ATOM 248 N ARG A 19 5.212 0.639 5.740 1.00 0.00 N ATOM 249 CA ARG A 19 4.445 -0.510 6.239 1.00 0.00 C ATOM 250 C ARG A 19 3.140 -0.770 5.468 1.00 0.00 C ATOM 251 O ARG A 19 2.648 -1.895 5.466 1.00 0.00 O ATOM 252 CB ARG A 19 4.186 -0.293 7.735 1.00 0.00 C ATOM 253 CG ARG A 19 3.653 -1.552 8.445 1.00 0.00 C ATOM 254 CD ARG A 19 4.513 -1.954 9.651 1.00 0.00 C ATOM 255 NE ARG A 19 3.680 -2.355 10.798 1.00 0.00 N ATOM 256 CZ ARG A 19 4.113 -2.807 11.970 1.00 0.00 C ATOM 257 NH1 ARG A 19 5.388 -3.039 12.183 1.00 0.00 N ATOM 258 NH2 ARG A 19 3.259 -3.020 12.946 1.00 0.00 N ATOM 0 H ARG A 19 5.169 1.453 6.353 1.00 0.00 H new ATOM 0 HA ARG A 19 5.037 -1.411 6.079 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.112 0.023 8.216 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.469 0.518 7.860 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.630 -1.373 8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.619 -2.379 7.735 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.171 -2.777 9.372 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.152 -1.119 9.938 1.00 0.00 H new ATOM 0 HE ARG A 19 2.670 -2.278 10.681 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.068 -2.872 11.441 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.699 -3.386 13.091 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.266 -2.838 12.803 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.590 -3.367 13.846 1.00 0.00 H new ATOM 272 N TYR A 20 2.590 0.237 4.791 1.00 0.00 N ATOM 273 CA TYR A 20 1.357 0.157 4.005 1.00 0.00 C ATOM 274 C TYR A 20 1.638 -0.208 2.539 1.00 0.00 C ATOM 275 O TYR A 20 0.953 -1.040 1.948 1.00 0.00 O ATOM 276 CB TYR A 20 0.616 1.505 4.143 1.00 0.00 C ATOM 277 CG TYR A 20 -0.883 1.415 4.336 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.420 0.501 5.266 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.734 2.310 3.660 1.00 0.00 C ATOM 280 CE1 TYR A 20 -2.808 0.426 5.470 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.122 2.258 3.882 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.663 1.303 4.770 1.00 0.00 C ATOM 283 OH TYR A 20 -5.002 1.240 4.981 1.00 0.00 O ATOM 0 H TYR A 20 3.007 1.168 4.774 1.00 0.00 H new ATOM 0 HA TYR A 20 0.724 -0.644 4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.040 2.047 4.988 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.814 2.100 3.251 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.760 -0.146 5.825 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.322 3.034 2.973 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.218 -0.298 6.158 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.775 2.950 3.372 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.458 1.865 4.379 1.00 0.00 H new ATOM 293 N TYR A 21 2.706 0.364 1.978 1.00 0.00 N ATOM 294 CA TYR A 21 3.209 0.124 0.628 1.00 0.00 C ATOM 295 C TYR A 21 3.919 -1.230 0.493 1.00 0.00 C ATOM 296 O TYR A 21 3.823 -1.864 -0.558 1.00 0.00 O ATOM 297 CB TYR A 21 4.148 1.278 0.232 1.00 0.00 C ATOM 298 CG TYR A 21 3.533 2.231 -0.769 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.678 3.269 -0.349 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.814 2.053 -2.136 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.107 4.135 -1.303 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.245 2.911 -3.092 1.00 0.00 C ATOM 303 CZ TYR A 21 2.386 3.952 -2.676 1.00 0.00 C ATOM 304 OH TYR A 21 1.812 4.766 -3.601 1.00 0.00 O ATOM 0 H TYR A 21 3.273 1.045 2.484 1.00 0.00 H new ATOM 0 HA TYR A 21 2.356 0.087 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.428 1.833 1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.065 0.864 -0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.461 3.401 0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.469 1.254 -2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.457 4.937 -0.985 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.464 2.775 -4.141 1.00 0.00 H new ATOM 0 HH TYR A 21 2.111 4.505 -4.497 1.00 0.00 H new ATOM 314 N ALA A 22 4.583 -1.708 1.555 1.00 0.00 N ATOM 315 CA ALA A 22 5.220 -3.028 1.583 1.00 0.00 C ATOM 316 C ALA A 22 4.243 -4.161 1.957 1.00 0.00 C ATOM 317 O ALA A 22 4.637 -5.324 2.005 1.00 0.00 O ATOM 318 CB ALA A 22 6.434 -2.977 2.517 1.00 0.00 C ATOM 0 H ALA A 22 4.693 -1.184 2.423 1.00 0.00 H new ATOM 0 HA ALA A 22 5.554 -3.269 0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.914 -3.955 2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.143 -2.235 2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.109 -2.705 3.521 1.00 0.00 H new ATOM 324 N SER A 23 2.956 -3.844 2.177 1.00 0.00 N ATOM 325 CA SER A 23 1.927 -4.840 2.487 1.00 0.00 C ATOM 326 C SER A 23 1.244 -5.391 1.230 1.00 0.00 C ATOM 327 O SER A 23 0.802 -6.543 1.229 1.00 0.00 O ATOM 328 CB SER A 23 0.884 -4.242 3.437 1.00 0.00 C ATOM 329 OG SER A 23 0.434 -5.248 4.323 1.00 0.00 O ATOM 0 H SER A 23 2.604 -2.887 2.144 1.00 0.00 H new ATOM 0 HA SER A 23 2.427 -5.678 2.972 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.317 -3.414 3.998 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.046 -3.839 2.869 1.00 0.00 H new ATOM 0 HG SER A 23 -0.233 -4.871 4.935 1.00 0.00 H new ATOM 335 N LEU A 24 1.200 -4.604 0.142 1.00 0.00 N ATOM 336 CA LEU A 24 0.671 -5.020 -1.162 1.00 0.00 C ATOM 337 C LEU A 24 1.448 -6.226 -1.695 1.00 0.00 C ATOM 338 O LEU A 24 0.841 -7.218 -2.093 1.00 0.00 O ATOM 339 CB LEU A 24 0.617 -3.800 -2.121 1.00 0.00 C ATOM 340 CG LEU A 24 1.445 -3.843 -3.425 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.748 -4.681 -4.502 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.650 -2.428 -3.963 1.00 0.00 C ATOM 0 H LEU A 24 1.539 -3.642 0.147 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.358 -5.367 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.426 -3.643 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.934 -2.922 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 24 2.406 -4.300 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.357 -4.691 -5.406 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.618 -5.701 -4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.227 -4.248 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.235 -2.469 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.681 -1.973 -4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.181 -1.830 -3.222 1.00 0.00 H new ATOM 354 N ARG A 25 2.785 -6.165 -1.628 1.00 0.00 N ATOM 355 CA ARG A 25 3.713 -7.216 -2.064 1.00 0.00 C ATOM 356 C ARG A 25 3.547 -8.518 -1.274 1.00 0.00 C ATOM 357 O ARG A 25 3.978 -9.569 -1.743 1.00 0.00 O ATOM 358 CB ARG A 25 5.156 -6.674 -1.974 1.00 0.00 C ATOM 359 CG ARG A 25 5.861 -6.590 -3.340 1.00 0.00 C ATOM 360 CD ARG A 25 6.682 -7.848 -3.679 1.00 0.00 C ATOM 361 NE ARG A 25 6.106 -8.637 -4.785 1.00 0.00 N ATOM 362 CZ ARG A 25 6.523 -9.833 -5.193 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.500 -10.469 -4.590 1.00 0.00 N ATOM 364 NH2 ARG A 25 5.968 -10.411 -6.231 1.00 0.00 N ATOM 0 H ARG A 25 3.269 -5.349 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 25 3.483 -7.473 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.137 -5.683 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.737 -7.316 -1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.114 -6.431 -4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.519 -5.721 -3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.697 -7.551 -3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.754 -8.477 -2.792 1.00 0.00 H new ATOM 0 HE ARG A 25 5.315 -8.228 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.962 -10.047 -3.785 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.797 -11.385 -4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.212 -9.944 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.293 -11.328 -6.538 1.00 0.00 H new ATOM 378 N HIS A 26 2.877 -8.447 -0.120 1.00 0.00 N ATOM 379 CA HIS A 26 2.518 -9.578 0.722 1.00 0.00 C ATOM 380 C HIS A 26 1.125 -10.110 0.358 1.00 0.00 C ATOM 381 O HIS A 26 0.984 -11.294 0.061 1.00 0.00 O ATOM 382 CB HIS A 26 2.623 -9.141 2.193 1.00 0.00 C ATOM 383 CG HIS A 26 3.072 -10.246 3.112 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.514 -10.561 4.329 1.00 0.00 N ATOM 385 CD2 HIS A 26 4.142 -11.079 2.917 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.225 -11.577 4.848 1.00 0.00 C ATOM 387 NE2 HIS A 26 4.223 -11.927 4.024 1.00 0.00 N ATOM 0 H HIS A 26 2.559 -7.557 0.264 1.00 0.00 H new ATOM 0 HA HIS A 26 3.206 -10.408 0.559 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.322 -8.308 2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.652 -8.773 2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.803 -11.080 2.063 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.020 -12.047 5.799 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.908 -12.668 4.176 1.00 0.00 H new ATOM 395 N TYR A 27 0.110 -9.235 0.303 1.00 0.00 N ATOM 396 CA TYR A 27 -1.246 -9.570 -0.156 1.00 0.00 C ATOM 397 C TYR A 27 -1.264 -10.208 -1.557 1.00 0.00 C ATOM 398 O TYR A 27 -1.991 -11.174 -1.780 1.00 0.00 O ATOM 399 CB TYR A 27 -2.128 -8.314 -0.107 1.00 0.00 C ATOM 400 CG TYR A 27 -3.387 -8.406 -0.950 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.456 -9.235 -0.551 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.452 -7.722 -2.179 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.594 -9.365 -1.371 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.595 -7.830 -2.991 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.665 -8.657 -2.592 1.00 0.00 C ATOM 406 OH TYR A 27 -6.762 -8.763 -3.386 1.00 0.00 O ATOM 0 H TYR A 27 0.210 -8.259 0.581 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.648 -10.325 0.520 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.410 -8.122 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.542 -7.458 -0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.402 -9.771 0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.620 -7.112 -2.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.410 -10.004 -1.067 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.653 -7.280 -3.919 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.642 -8.208 -4.185 1.00 0.00 H new ATOM 416 N LEU A 28 -0.444 -9.712 -2.492 1.00 0.00 N ATOM 417 CA LEU A 28 -0.307 -10.303 -3.827 1.00 0.00 C ATOM 418 C LEU A 28 0.286 -11.720 -3.779 1.00 0.00 C ATOM 419 O LEU A 28 -0.179 -12.636 -4.467 1.00 0.00 O ATOM 420 CB LEU A 28 0.556 -9.380 -4.714 1.00 0.00 C ATOM 421 CG LEU A 28 -0.268 -8.551 -5.713 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.654 -7.601 -6.487 1.00 0.00 C ATOM 423 CD2 LEU A 28 -0.988 -9.454 -6.723 1.00 0.00 C ATOM 0 H LEU A 28 0.142 -8.891 -2.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.304 -10.395 -4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.127 -8.705 -4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.277 -9.986 -5.263 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.008 -7.988 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.064 -7.017 -7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.154 -6.930 -5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.400 -8.181 -7.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.562 -8.839 -7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.253 -10.037 -7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.661 -10.128 -6.193 1.00 0.00 H new ATOM 435 N ASN A 29 1.304 -11.923 -2.936 1.00 0.00 N ATOM 436 CA ASN A 29 1.877 -13.247 -2.722 1.00 0.00 C ATOM 437 C ASN A 29 0.880 -14.192 -2.037 1.00 0.00 C ATOM 438 O ASN A 29 0.885 -15.383 -2.325 1.00 0.00 O ATOM 439 CB ASN A 29 3.189 -13.135 -1.931 1.00 0.00 C ATOM 440 CG ASN A 29 4.319 -13.862 -2.643 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.208 -15.023 -3.010 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.437 -13.195 -2.846 1.00 0.00 N ATOM 0 H ASN A 29 1.746 -11.182 -2.392 1.00 0.00 H new ATOM 0 HA ASN A 29 2.102 -13.683 -3.695 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.452 -12.085 -1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.054 -13.554 -0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.223 -13.647 -3.314 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.517 -12.227 -2.535 1.00 0.00 H new ATOM 449 N LEU A 30 -0.035 -13.657 -1.216 1.00 0.00 N ATOM 450 CA LEU A 30 -1.116 -14.392 -0.555 1.00 0.00 C ATOM 451 C LEU A 30 -2.136 -15.017 -1.527 1.00 0.00 C ATOM 452 O LEU A 30 -2.964 -15.821 -1.104 1.00 0.00 O ATOM 453 CB LEU A 30 -1.819 -13.470 0.465 1.00 0.00 C ATOM 454 CG LEU A 30 -1.537 -13.810 1.936 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.252 -12.788 2.828 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.027 -15.213 2.310 1.00 0.00 C ATOM 0 H LEU A 30 -0.040 -12.663 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.655 -15.236 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.510 -12.441 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.895 -13.516 0.295 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.457 -13.779 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.058 -13.020 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.882 -11.788 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.325 -12.829 2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.806 -15.408 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.103 -15.278 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.521 -15.953 1.689 1.00 0.00 H new ATOM 468 N VAL A 31 -2.054 -14.683 -2.821 1.00 0.00 N ATOM 469 CA VAL A 31 -2.818 -15.296 -3.919 1.00 0.00 C ATOM 470 C VAL A 31 -1.919 -16.122 -4.853 1.00 0.00 C ATOM 471 O VAL A 31 -2.405 -16.824 -5.737 1.00 0.00 O ATOM 472 CB VAL A 31 -3.589 -14.187 -4.669 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.342 -14.700 -5.906 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.565 -13.492 -3.700 1.00 0.00 C ATOM 0 H VAL A 31 -1.427 -13.947 -3.147 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.536 -16.005 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.849 -13.475 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.862 -13.871 -6.386 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.633 -15.138 -6.608 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.067 -15.456 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.109 -12.710 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.272 -14.224 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.006 -13.050 -2.875 1.00 0.00 H new ATOM 484 N THR A 32 -0.601 -16.066 -4.660 1.00 0.00 N ATOM 485 CA THR A 32 0.373 -16.806 -5.464 1.00 0.00 C ATOM 486 C THR A 32 0.699 -18.137 -4.766 1.00 0.00 C ATOM 487 O THR A 32 0.064 -18.489 -3.774 1.00 0.00 O ATOM 488 CB THR A 32 1.589 -15.901 -5.753 1.00 0.00 C ATOM 489 OG1 THR A 32 1.147 -14.616 -6.159 1.00 0.00 O ATOM 490 CG2 THR A 32 2.446 -16.424 -6.916 1.00 0.00 C ATOM 0 H THR A 32 -0.173 -15.497 -3.930 1.00 0.00 H new ATOM 0 HA THR A 32 -0.028 -17.077 -6.441 1.00 0.00 H new ATOM 0 HB THR A 32 2.172 -15.879 -4.832 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.807 -14.126 -5.381 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.288 -15.751 -7.078 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.818 -17.420 -6.675 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.841 -16.472 -7.821 1.00 0.00 H new ATOM 498 N ARG A 33 1.671 -18.906 -5.283 1.00 0.00 N ATOM 499 CA ARG A 33 2.142 -20.174 -4.697 1.00 0.00 C ATOM 500 C ARG A 33 2.323 -20.084 -3.182 1.00 0.00 C ATOM 501 O ARG A 33 1.818 -20.939 -2.458 1.00 0.00 O ATOM 502 CB ARG A 33 3.469 -20.584 -5.353 1.00 0.00 C ATOM 503 CG ARG A 33 3.259 -21.217 -6.732 1.00 0.00 C ATOM 504 CD ARG A 33 4.584 -21.272 -7.505 1.00 0.00 C ATOM 505 NE ARG A 33 4.636 -22.440 -8.401 1.00 0.00 N ATOM 506 CZ ARG A 33 5.044 -23.664 -8.083 1.00 0.00 C ATOM 507 NH1 ARG A 33 5.506 -23.964 -6.886 1.00 0.00 N ATOM 508 NH2 ARG A 33 4.980 -24.618 -8.978 1.00 0.00 N ATOM 0 H ARG A 33 2.164 -18.658 -6.141 1.00 0.00 H new ATOM 0 HA ARG A 33 1.377 -20.926 -4.889 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.110 -19.708 -5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.990 -21.290 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.855 -22.223 -6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.526 -20.640 -7.296 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.705 -20.359 -8.088 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.416 -21.314 -6.802 1.00 0.00 H new ATOM 0 HE ARG A 33 4.328 -22.295 -9.362 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.560 -23.244 -6.165 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.810 -24.916 -6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.619 -24.419 -9.911 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.291 -25.560 -8.742 1.00 0.00 H new