USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 Set 1.1: A 25 MET CE :methyl -170:sc=-0.00463 (180deg=-0.142) USER MOD Set 1.2: A 27 TYR OH : rot 165:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -156:sc= 0.213 (180deg=0.0689) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -166:sc= 0 (180deg=-0.309) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.23 (180deg=1.01) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -0.0166 (180deg=-0.161) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= 1.76 (180deg=0.192!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= 1.29 (180deg=1.06) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.630 -12.808 1.458 1.00 0.00 N ATOM 2 CA ASP A 1 8.366 -11.785 0.703 1.00 0.00 C ATOM 3 C ASP A 1 7.677 -10.466 0.911 1.00 0.00 C ATOM 4 O ASP A 1 6.491 -10.435 1.230 1.00 0.00 O ATOM 5 CB ASP A 1 8.378 -12.117 -0.803 1.00 0.00 C ATOM 6 CG ASP A 1 7.010 -12.013 -1.459 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.093 -12.773 -1.078 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.842 -11.205 -2.404 1.00 0.00 O ATOM 0 H1 ASP A 1 8.264 -13.603 1.674 1.00 0.00 H new ATOM 0 H2 ASP A 1 7.276 -12.397 2.345 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.828 -13.149 0.890 1.00 0.00 H new ATOM 0 HA ASP A 1 9.397 -11.748 1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 1 9.067 -11.442 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.762 -13.128 -0.941 1.00 0.00 H new ATOM 15 N CYS A 2 8.384 -9.385 0.763 1.00 0.00 N ATOM 16 CA CYS A 2 7.778 -8.111 0.901 1.00 0.00 C ATOM 17 C CYS A 2 7.481 -7.547 -0.441 1.00 0.00 C ATOM 18 O CYS A 2 8.041 -7.987 -1.462 1.00 0.00 O ATOM 19 CB CYS A 2 8.636 -7.169 1.709 1.00 0.00 C ATOM 20 SG CYS A 2 10.359 -7.023 1.154 1.00 0.00 S ATOM 0 H CYS A 2 9.381 -9.369 0.547 1.00 0.00 H new ATOM 0 HA CYS A 2 6.843 -8.235 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.180 -6.179 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.632 -7.500 2.747 1.00 0.00 H new ATOM 25 N ARG A 3 6.600 -6.624 -0.463 1.00 0.00 N ATOM 26 CA ARG A 3 6.194 -6.020 -1.691 1.00 0.00 C ATOM 27 C ARG A 3 7.145 -4.869 -2.004 1.00 0.00 C ATOM 28 O ARG A 3 7.473 -4.070 -1.117 1.00 0.00 O ATOM 29 CB ARG A 3 4.739 -5.553 -1.581 1.00 0.00 C ATOM 30 CG ARG A 3 4.047 -5.321 -2.910 1.00 0.00 C ATOM 31 CD ARG A 3 4.023 -6.605 -3.753 1.00 0.00 C ATOM 32 NE ARG A 3 3.408 -7.748 -3.041 1.00 0.00 N ATOM 33 CZ ARG A 3 4.008 -8.937 -2.796 1.00 0.00 C ATOM 34 NH1 ARG A 3 5.280 -9.137 -3.138 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.327 -9.900 -2.192 1.00 0.00 N ATOM 0 H ARG A 3 6.133 -6.258 0.366 1.00 0.00 H new ATOM 0 HA ARG A 3 6.241 -6.737 -2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.175 -6.296 -1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.711 -4.628 -1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.027 -4.977 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.561 -4.532 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.472 -6.418 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.042 -6.866 -4.038 1.00 0.00 H new ATOM 0 HE ARG A 3 2.452 -7.630 -2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.810 -8.391 -3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.724 -10.036 -2.949 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.358 -9.743 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.772 -10.798 -2.004 1.00 0.00 H new ATOM 49 N TYR A 4 7.640 -4.828 -3.212 1.00 0.00 N ATOM 50 CA TYR A 4 8.555 -3.827 -3.617 1.00 0.00 C ATOM 51 C TYR A 4 7.839 -2.602 -4.203 1.00 0.00 C ATOM 52 O TYR A 4 6.615 -2.449 -4.055 1.00 0.00 O ATOM 53 CB TYR A 4 9.531 -4.427 -4.603 1.00 0.00 C ATOM 54 CG TYR A 4 10.474 -5.457 -4.006 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.370 -5.115 -2.993 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.491 -6.759 -4.471 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.240 -6.043 -2.471 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.361 -7.693 -3.945 1.00 0.00 C ATOM 59 CZ TYR A 4 12.232 -7.326 -2.944 1.00 0.00 C ATOM 60 OH TYR A 4 13.101 -8.258 -2.402 1.00 0.00 O ATOM 0 H TYR A 4 7.409 -5.502 -3.942 1.00 0.00 H new ATOM 0 HA TYR A 4 9.101 -3.469 -2.744 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.970 -4.893 -5.413 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.122 -3.625 -5.045 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.381 -4.104 -2.612 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.812 -7.050 -5.259 1.00 0.00 H new ATOM 0 HE1 TYR A 4 12.928 -5.759 -1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.358 -8.707 -4.317 1.00 0.00 H new ATOM 0 HH TYR A 4 12.971 -9.123 -2.845 1.00 0.00 H new ATOM 70 N MET A 5 8.602 -1.736 -4.859 1.00 0.00 N ATOM 71 CA MET A 5 8.094 -0.471 -5.368 1.00 0.00 C ATOM 72 C MET A 5 7.061 -0.703 -6.440 1.00 0.00 C ATOM 73 O MET A 5 7.194 -1.627 -7.238 1.00 0.00 O ATOM 74 CB MET A 5 9.233 0.397 -5.904 1.00 0.00 C ATOM 75 CG MET A 5 8.873 1.862 -5.977 1.00 0.00 C ATOM 76 SD MET A 5 10.231 2.890 -6.522 1.00 0.00 S ATOM 77 CE MET A 5 9.529 4.516 -6.276 1.00 0.00 C ATOM 0 H MET A 5 9.591 -1.893 -5.052 1.00 0.00 H new ATOM 0 HA MET A 5 7.620 0.058 -4.541 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.108 0.275 -5.265 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.513 0.047 -6.898 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.032 1.990 -6.658 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.542 2.198 -4.995 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.139 5.257 -6.792 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.515 4.539 -6.675 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.505 4.744 -5.210 1.00 0.00 H new ATOM 87 N PHE A 6 6.008 0.118 -6.411 1.00 0.00 N ATOM 88 CA PHE A 6 4.879 0.062 -7.357 1.00 0.00 C ATOM 89 C PHE A 6 3.995 -1.144 -7.100 1.00 0.00 C ATOM 90 O PHE A 6 3.089 -1.446 -7.877 1.00 0.00 O ATOM 91 CB PHE A 6 5.322 0.125 -8.829 1.00 0.00 C ATOM 92 CG PHE A 6 6.067 1.375 -9.179 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.389 2.533 -9.502 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.446 1.386 -9.182 1.00 0.00 C ATOM 95 CE1 PHE A 6 6.079 3.683 -9.822 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.142 2.524 -9.496 1.00 0.00 C ATOM 97 CZ PHE A 6 7.461 3.679 -9.818 1.00 0.00 C ATOM 0 H PHE A 6 5.910 0.858 -5.716 1.00 0.00 H new ATOM 0 HA PHE A 6 4.288 0.960 -7.174 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.953 -0.737 -9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.442 0.046 -9.468 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.309 2.538 -9.504 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.986 0.484 -8.933 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.541 4.585 -10.075 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.222 2.516 -9.491 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.006 4.578 -10.066 1.00 0.00 H new ATOM 107 N GLY A 7 4.247 -1.817 -6.013 1.00 0.00 N ATOM 108 CA GLY A 7 3.419 -2.901 -5.623 1.00 0.00 C ATOM 109 C GLY A 7 2.319 -2.402 -4.734 1.00 0.00 C ATOM 110 O GLY A 7 2.563 -1.538 -3.884 1.00 0.00 O ATOM 0 H GLY A 7 5.027 -1.625 -5.384 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.997 -3.384 -6.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.010 -3.653 -5.100 1.00 0.00 H new ATOM 114 N ASP A 8 1.123 -2.910 -4.962 1.00 0.00 N ATOM 115 CA ASP A 8 -0.095 -2.540 -4.220 1.00 0.00 C ATOM 116 C ASP A 8 0.068 -2.759 -2.759 1.00 0.00 C ATOM 117 O ASP A 8 0.716 -3.733 -2.334 1.00 0.00 O ATOM 118 CB ASP A 8 -1.265 -3.348 -4.734 1.00 0.00 C ATOM 119 CG ASP A 8 -2.558 -3.186 -3.958 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.281 -2.204 -4.183 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.901 -4.095 -3.156 1.00 0.00 O ATOM 0 H ASP A 8 0.954 -3.610 -5.684 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.280 -1.478 -4.379 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.447 -3.072 -5.773 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.987 -4.402 -4.729 1.00 0.00 H new ATOM 126 N CYS A 9 -0.507 -1.901 -1.982 1.00 0.00 N ATOM 127 CA CYS A 9 -0.323 -1.996 -0.577 1.00 0.00 C ATOM 128 C CYS A 9 -1.528 -1.491 0.187 1.00 0.00 C ATOM 129 O CYS A 9 -2.287 -0.634 -0.304 1.00 0.00 O ATOM 130 CB CYS A 9 0.917 -1.212 -0.202 1.00 0.00 C ATOM 131 SG CYS A 9 0.771 0.602 -0.443 1.00 0.00 S ATOM 0 H CYS A 9 -1.102 -1.134 -2.295 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.201 -3.045 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.154 -1.409 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.756 -1.578 -0.794 1.00 0.00 H new ATOM 136 N GLU A 10 -1.711 -2.033 1.365 1.00 0.00 N ATOM 137 CA GLU A 10 -2.757 -1.617 2.267 1.00 0.00 C ATOM 138 C GLU A 10 -2.125 -1.039 3.506 1.00 0.00 C ATOM 139 O GLU A 10 -2.650 -0.110 4.110 1.00 0.00 O ATOM 140 CB GLU A 10 -3.653 -2.791 2.616 1.00 0.00 C ATOM 141 CG GLU A 10 -4.595 -3.198 1.501 1.00 0.00 C ATOM 142 CD GLU A 10 -5.730 -2.219 1.344 1.00 0.00 C ATOM 143 OE1 GLU A 10 -5.604 -1.234 0.585 1.00 0.00 O ATOM 144 OE2 GLU A 10 -6.781 -2.405 2.001 1.00 0.00 O ATOM 0 H GLU A 10 -1.129 -2.787 1.730 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.377 -0.858 1.789 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.030 -3.645 2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.239 -2.538 3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.042 -3.267 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.996 -4.190 1.708 1.00 0.00 H new ATOM 151 N LYS A 11 -0.995 -1.593 3.873 1.00 0.00 N ATOM 152 CA LYS A 11 -0.222 -1.127 4.969 1.00 0.00 C ATOM 153 C LYS A 11 1.215 -1.163 4.587 1.00 0.00 C ATOM 154 O LYS A 11 1.590 -1.828 3.625 1.00 0.00 O ATOM 155 CB LYS A 11 -0.489 -1.937 6.245 1.00 0.00 C ATOM 156 CG LYS A 11 -0.502 -3.447 6.060 1.00 0.00 C ATOM 157 CD LYS A 11 -0.694 -4.148 7.389 1.00 0.00 C ATOM 158 CE LYS A 11 -0.935 -5.638 7.219 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.010 -6.329 8.522 1.00 0.00 N ATOM 0 H LYS A 11 -0.589 -2.399 3.398 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.511 -0.101 5.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.272 -1.684 6.983 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.449 -1.629 6.658 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.303 -3.728 5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.434 -3.771 5.604 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.187 -3.992 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.538 -3.702 7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.862 -5.797 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.132 -6.071 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.292 -7.319 8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.079 -6.300 8.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.712 -5.856 9.126 1.00 0.00 H new ATOM 173 N ASP A 12 2.026 -0.480 5.338 1.00 0.00 N ATOM 174 CA ASP A 12 3.459 -0.382 5.047 1.00 0.00 C ATOM 175 C ASP A 12 4.134 -1.690 5.329 1.00 0.00 C ATOM 176 O ASP A 12 5.211 -1.971 4.824 1.00 0.00 O ATOM 177 CB ASP A 12 4.102 0.730 5.872 1.00 0.00 C ATOM 178 CG ASP A 12 3.489 2.067 5.586 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.941 2.750 4.684 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.492 2.443 6.253 1.00 0.00 O ATOM 0 H ASP A 12 1.732 0.030 6.171 1.00 0.00 H new ATOM 0 HA ASP A 12 3.580 -0.141 3.991 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.996 0.502 6.933 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.170 0.768 5.659 1.00 0.00 H new ATOM 185 N GLU A 13 3.429 -2.518 6.076 1.00 0.00 N ATOM 186 CA GLU A 13 3.896 -3.813 6.516 1.00 0.00 C ATOM 187 C GLU A 13 4.027 -4.731 5.330 1.00 0.00 C ATOM 188 O GLU A 13 4.858 -5.641 5.318 1.00 0.00 O ATOM 189 CB GLU A 13 2.871 -4.388 7.456 1.00 0.00 C ATOM 190 CG GLU A 13 3.334 -5.570 8.283 1.00 0.00 C ATOM 191 CD GLU A 13 2.342 -5.903 9.360 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.363 -5.235 10.418 1.00 0.00 O ATOM 193 OE2 GLU A 13 1.516 -6.809 9.175 1.00 0.00 O ATOM 0 H GLU A 13 2.488 -2.299 6.402 1.00 0.00 H new ATOM 0 HA GLU A 13 4.863 -3.712 7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.542 -3.600 8.133 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.001 -4.692 6.875 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.477 -6.436 7.636 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.301 -5.346 8.733 1.00 0.00 H new ATOM 200 N ASP A 14 3.210 -4.465 4.325 1.00 0.00 N ATOM 201 CA ASP A 14 3.167 -5.277 3.141 1.00 0.00 C ATOM 202 C ASP A 14 4.445 -5.106 2.353 1.00 0.00 C ATOM 203 O ASP A 14 4.947 -6.048 1.732 1.00 0.00 O ATOM 204 CB ASP A 14 1.987 -4.887 2.238 1.00 0.00 C ATOM 205 CG ASP A 14 0.619 -4.959 2.878 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.182 -4.003 2.713 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.287 -5.982 3.517 1.00 0.00 O ATOM 0 H ASP A 14 2.561 -3.678 4.316 1.00 0.00 H new ATOM 0 HA ASP A 14 3.047 -6.313 3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.148 -3.870 1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.993 -5.537 1.363 1.00 0.00 H new ATOM 212 N CYS A 15 5.000 -3.924 2.413 1.00 0.00 N ATOM 213 CA CYS A 15 6.181 -3.634 1.663 1.00 0.00 C ATOM 214 C CYS A 15 7.433 -3.698 2.505 1.00 0.00 C ATOM 215 O CYS A 15 7.377 -3.755 3.735 1.00 0.00 O ATOM 216 CB CYS A 15 6.044 -2.302 0.969 1.00 0.00 C ATOM 217 SG CYS A 15 4.613 -2.258 -0.139 1.00 0.00 S ATOM 0 H CYS A 15 4.648 -3.149 2.976 1.00 0.00 H new ATOM 0 HA CYS A 15 6.289 -4.410 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.949 -1.513 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.950 -2.095 0.399 1.00 0.00 H new ATOM 222 N CYS A 16 8.554 -3.732 1.831 1.00 0.00 N ATOM 223 CA CYS A 16 9.854 -3.824 2.446 1.00 0.00 C ATOM 224 C CYS A 16 10.179 -2.571 3.296 1.00 0.00 C ATOM 225 O CYS A 16 9.475 -1.553 3.246 1.00 0.00 O ATOM 226 CB CYS A 16 10.875 -4.025 1.348 1.00 0.00 C ATOM 227 SG CYS A 16 10.362 -5.271 0.128 1.00 0.00 S ATOM 0 H CYS A 16 8.589 -3.696 0.812 1.00 0.00 H new ATOM 0 HA CYS A 16 9.874 -4.668 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.048 -3.076 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.824 -4.327 1.791 1.00 0.00 H new ATOM 232 N LYS A 17 11.271 -2.639 4.014 1.00 0.00 N ATOM 233 CA LYS A 17 11.655 -1.625 5.009 1.00 0.00 C ATOM 234 C LYS A 17 12.253 -0.424 4.366 1.00 0.00 C ATOM 235 O LYS A 17 12.181 0.696 4.880 1.00 0.00 O ATOM 236 CB LYS A 17 12.633 -2.229 5.983 1.00 0.00 C ATOM 237 CG LYS A 17 12.070 -3.454 6.594 1.00 0.00 C ATOM 238 CD LYS A 17 12.911 -3.969 7.738 1.00 0.00 C ATOM 239 CE LYS A 17 12.231 -5.141 8.431 1.00 0.00 C ATOM 240 NZ LYS A 17 11.916 -6.248 7.503 1.00 0.00 N ATOM 0 H LYS A 17 11.940 -3.405 3.935 1.00 0.00 H new ATOM 0 HA LYS A 17 10.756 -1.303 5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.565 -2.467 5.470 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.873 -1.505 6.762 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.062 -3.247 6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.984 -4.229 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.887 -4.279 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.084 -3.168 8.456 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.877 -5.512 9.227 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.311 -4.795 8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.629 -7.086 8.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.140 -5.962 6.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.757 -6.475 6.935 1.00 0.00 H new ATOM 254 N HIS A 18 12.827 -0.657 3.246 1.00 0.00 N ATOM 255 CA HIS A 18 13.418 0.416 2.434 1.00 0.00 C ATOM 256 C HIS A 18 12.331 1.182 1.681 1.00 0.00 C ATOM 257 O HIS A 18 12.618 2.074 0.894 1.00 0.00 O ATOM 258 CB HIS A 18 14.457 -0.128 1.427 1.00 0.00 C ATOM 259 CG HIS A 18 15.639 -0.813 2.050 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.134 -2.023 1.625 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.451 -0.414 3.057 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.201 -2.322 2.365 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.440 -1.375 3.253 1.00 0.00 N ATOM 0 H HIS A 18 12.917 -1.588 2.838 1.00 0.00 H new ATOM 0 HA HIS A 18 13.930 1.090 3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 18 13.960 -0.829 0.757 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.816 0.699 0.814 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.348 0.503 3.619 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.791 -3.219 2.253 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.193 -1.352 3.940 1.00 0.00 H new ATOM 271 N LEU A 19 11.085 0.836 1.932 1.00 0.00 N ATOM 272 CA LEU A 19 9.980 1.441 1.249 1.00 0.00 C ATOM 273 C LEU A 19 8.893 1.845 2.215 1.00 0.00 C ATOM 274 O LEU A 19 8.996 1.620 3.435 1.00 0.00 O ATOM 275 CB LEU A 19 9.391 0.499 0.182 1.00 0.00 C ATOM 276 CG LEU A 19 10.277 0.167 -1.017 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.142 -1.053 -0.770 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.444 -0.001 -2.244 1.00 0.00 C ATOM 0 H LEU A 19 10.819 0.128 2.616 1.00 0.00 H new ATOM 0 HA LEU A 19 10.366 2.333 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.118 -0.436 0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.469 0.945 -0.191 1.00 0.00 H new ATOM 0 HG LEU A 19 10.957 1.006 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.754 -1.249 -1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.789 -0.873 0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.506 -1.916 -0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.088 -0.237 -3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.732 -0.812 -2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.903 0.924 -2.446 1.00 0.00 H new ATOM 290 N GLY A 20 7.884 2.455 1.669 1.00 0.00 N ATOM 291 CA GLY A 20 6.736 2.851 2.406 1.00 0.00 C ATOM 292 C GLY A 20 5.528 2.847 1.508 1.00 0.00 C ATOM 293 O GLY A 20 5.657 3.061 0.299 1.00 0.00 O ATOM 0 H GLY A 20 7.841 2.693 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.579 2.173 3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.886 3.846 2.824 1.00 0.00 H new ATOM 297 N CYS A 21 4.388 2.633 2.077 1.00 0.00 N ATOM 298 CA CYS A 21 3.152 2.499 1.343 1.00 0.00 C ATOM 299 C CYS A 21 2.479 3.864 1.143 1.00 0.00 C ATOM 300 O CYS A 21 2.146 4.556 2.111 1.00 0.00 O ATOM 301 CB CYS A 21 2.226 1.505 2.095 1.00 0.00 C ATOM 302 SG CYS A 21 0.529 1.344 1.430 1.00 0.00 S ATOM 0 H CYS A 21 4.277 2.543 3.087 1.00 0.00 H new ATOM 0 HA CYS A 21 3.358 2.105 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.695 0.521 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.160 1.816 3.138 1.00 0.00 H new ATOM 307 N LYS A 22 2.309 4.267 -0.107 1.00 0.00 N ATOM 308 CA LYS A 22 1.635 5.505 -0.426 1.00 0.00 C ATOM 309 C LYS A 22 0.196 5.247 -0.535 1.00 0.00 C ATOM 310 O LYS A 22 -0.269 4.568 -1.477 1.00 0.00 O ATOM 311 CB LYS A 22 2.105 6.116 -1.727 1.00 0.00 C ATOM 312 CG LYS A 22 3.530 6.534 -1.713 1.00 0.00 C ATOM 313 CD LYS A 22 3.787 7.689 -0.757 1.00 0.00 C ATOM 314 CE LYS A 22 5.262 8.046 -0.714 1.00 0.00 C ATOM 315 NZ LYS A 22 5.532 9.156 0.218 1.00 0.00 N ATOM 0 H LYS A 22 2.634 3.745 -0.921 1.00 0.00 H new ATOM 0 HA LYS A 22 1.864 6.209 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.955 5.395 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.484 6.982 -1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.152 5.685 -1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.830 6.826 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.208 8.559 -1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.446 7.420 0.243 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.839 7.171 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.598 8.321 -1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.462 9.018 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.528 10.056 -0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.797 9.179 0.953 1.00 0.00 H new ATOM 329 N ARG A 23 -0.517 5.847 0.352 1.00 0.00 N ATOM 330 CA ARG A 23 -1.929 5.661 0.482 1.00 0.00 C ATOM 331 C ARG A 23 -2.650 6.352 -0.635 1.00 0.00 C ATOM 332 O ARG A 23 -3.813 6.078 -0.895 1.00 0.00 O ATOM 333 CB ARG A 23 -2.405 6.209 1.832 1.00 0.00 C ATOM 334 CG ARG A 23 -1.576 5.727 3.013 1.00 0.00 C ATOM 335 CD ARG A 23 -1.532 4.221 3.064 1.00 0.00 C ATOM 336 NE ARG A 23 -0.681 3.732 4.158 1.00 0.00 N ATOM 337 CZ ARG A 23 -1.089 2.951 5.163 1.00 0.00 C ATOM 338 NH1 ARG A 23 -2.371 2.676 5.316 1.00 0.00 N ATOM 339 NH2 ARG A 23 -0.212 2.479 6.036 1.00 0.00 N ATOM 0 H ARG A 23 -0.127 6.502 1.030 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.149 4.595 0.432 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.379 7.298 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.444 5.919 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.563 6.121 2.936 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.999 6.114 3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.543 3.833 3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.159 3.837 2.115 1.00 0.00 H new ATOM 0 HE ARG A 23 0.300 4.011 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.056 3.060 4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.676 2.079 6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.777 2.711 5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.525 1.883 6.802 1.00 0.00 H new ATOM 353 N LYS A 24 -1.957 7.227 -1.318 1.00 0.00 N ATOM 354 CA LYS A 24 -2.610 7.984 -2.357 1.00 0.00 C ATOM 355 C LYS A 24 -2.492 7.262 -3.669 1.00 0.00 C ATOM 356 O LYS A 24 -3.358 7.367 -4.541 1.00 0.00 O ATOM 357 CB LYS A 24 -2.104 9.440 -2.445 1.00 0.00 C ATOM 358 CG LYS A 24 -0.642 9.610 -2.813 1.00 0.00 C ATOM 359 CD LYS A 24 -0.266 11.079 -2.870 1.00 0.00 C ATOM 360 CE LYS A 24 1.195 11.267 -3.231 1.00 0.00 C ATOM 361 NZ LYS A 24 1.567 12.694 -3.342 1.00 0.00 N ATOM 0 H LYS A 24 -0.967 7.430 -1.180 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.666 8.061 -2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.708 9.971 -3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.276 9.923 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.017 9.098 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.449 9.143 -3.779 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.891 11.587 -3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.466 11.544 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.818 10.789 -2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.401 10.766 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.574 12.772 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.992 13.146 -4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.397 13.169 -2.433 1.00 0.00 H new ATOM 375 N MET A 25 -1.455 6.460 -3.770 1.00 0.00 N ATOM 376 CA MET A 25 -1.137 5.815 -5.011 1.00 0.00 C ATOM 377 C MET A 25 -1.471 4.341 -4.950 1.00 0.00 C ATOM 378 O MET A 25 -1.567 3.674 -5.975 1.00 0.00 O ATOM 379 CB MET A 25 0.342 6.000 -5.343 1.00 0.00 C ATOM 380 CG MET A 25 0.829 7.443 -5.404 1.00 0.00 C ATOM 381 SD MET A 25 -0.121 8.478 -6.545 1.00 0.00 S ATOM 382 CE MET A 25 0.243 7.693 -8.121 1.00 0.00 C ATOM 0 H MET A 25 -0.820 6.243 -3.002 1.00 0.00 H new ATOM 0 HA MET A 25 -1.737 6.275 -5.796 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.932 5.468 -4.597 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.542 5.527 -6.305 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.780 7.877 -4.405 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.877 7.452 -5.704 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.125 8.320 -8.933 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.320 7.563 -8.222 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.246 6.720 -8.164 1.00 0.00 H new ATOM 392 N LYS A 26 -1.638 3.845 -3.723 1.00 0.00 N ATOM 393 CA LYS A 26 -1.960 2.440 -3.431 1.00 0.00 C ATOM 394 C LYS A 26 -0.817 1.547 -3.766 1.00 0.00 C ATOM 395 O LYS A 26 -0.985 0.373 -4.096 1.00 0.00 O ATOM 396 CB LYS A 26 -3.256 1.987 -4.096 1.00 0.00 C ATOM 397 CG LYS A 26 -4.457 2.799 -3.655 1.00 0.00 C ATOM 398 CD LYS A 26 -4.610 2.764 -2.142 1.00 0.00 C ATOM 399 CE LYS A 26 -4.909 1.351 -1.632 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.053 1.303 -0.164 1.00 0.00 N ATOM 0 H LYS A 26 -1.552 4.418 -2.884 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.131 2.367 -2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.150 2.063 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.429 0.936 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.346 3.830 -3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.359 2.407 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.696 3.133 -1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.414 3.436 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.825 0.986 -2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.107 0.680 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.573 0.444 0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.111 1.291 0.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.576 2.141 0.161 1.00 0.00 H new ATOM 414 N TYR A 27 0.340 2.081 -3.585 1.00 0.00 N ATOM 415 CA TYR A 27 1.557 1.342 -3.848 1.00 0.00 C ATOM 416 C TYR A 27 2.670 1.863 -3.017 1.00 0.00 C ATOM 417 O TYR A 27 2.579 2.951 -2.454 1.00 0.00 O ATOM 418 CB TYR A 27 1.982 1.285 -5.347 1.00 0.00 C ATOM 419 CG TYR A 27 2.411 2.589 -6.011 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.617 3.208 -5.680 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.641 3.169 -6.994 1.00 0.00 C ATOM 422 CE1 TYR A 27 4.023 4.354 -6.296 1.00 0.00 C ATOM 423 CE2 TYR A 27 2.047 4.330 -7.617 1.00 0.00 C ATOM 424 CZ TYR A 27 3.234 4.917 -7.263 1.00 0.00 C ATOM 425 OH TYR A 27 3.640 6.066 -7.888 1.00 0.00 O ATOM 0 H TYR A 27 0.485 3.035 -3.253 1.00 0.00 H new ATOM 0 HA TYR A 27 1.329 0.312 -3.574 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.806 0.576 -5.436 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.148 0.877 -5.917 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.243 2.769 -4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.707 2.709 -7.281 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.961 4.815 -6.023 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.430 4.776 -8.383 1.00 0.00 H new ATOM 0 HH TYR A 27 3.106 6.204 -8.698 1.00 0.00 H new ATOM 435 N CYS A 28 3.710 1.125 -2.962 1.00 0.00 N ATOM 436 CA CYS A 28 4.848 1.515 -2.192 1.00 0.00 C ATOM 437 C CYS A 28 5.916 2.214 -3.010 1.00 0.00 C ATOM 438 O CYS A 28 6.189 1.850 -4.168 1.00 0.00 O ATOM 439 CB CYS A 28 5.402 0.338 -1.422 1.00 0.00 C ATOM 440 SG CYS A 28 4.199 -0.310 -0.236 1.00 0.00 S ATOM 0 H CYS A 28 3.807 0.232 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 28 4.502 2.259 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.688 -0.450 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.306 0.641 -0.895 1.00 0.00 H new ATOM 445 N ALA A 29 6.486 3.224 -2.403 1.00 0.00 N ATOM 446 CA ALA A 29 7.556 4.013 -2.951 1.00 0.00 C ATOM 447 C ALA A 29 8.715 3.867 -1.983 1.00 0.00 C ATOM 448 O ALA A 29 8.581 3.111 -1.035 1.00 0.00 O ATOM 449 CB ALA A 29 7.115 5.464 -3.082 1.00 0.00 C ATOM 0 H ALA A 29 6.203 3.531 -1.472 1.00 0.00 H new ATOM 0 HA ALA A 29 7.845 3.683 -3.949 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.930 6.056 -3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.250 5.523 -3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.848 5.853 -2.099 1.00 0.00 H new ATOM 455 N TRP A 30 9.803 4.604 -2.141 1.00 0.00 N ATOM 456 CA TRP A 30 10.979 4.416 -1.261 1.00 0.00 C ATOM 457 C TRP A 30 10.798 5.032 0.120 1.00 0.00 C ATOM 458 O TRP A 30 11.746 5.097 0.922 1.00 0.00 O ATOM 459 CB TRP A 30 12.254 4.946 -1.891 1.00 0.00 C ATOM 460 CG TRP A 30 12.643 4.230 -3.118 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.589 4.687 -4.375 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.124 2.912 -3.182 1.00 0.00 C ATOM 463 NE1 TRP A 30 13.050 3.726 -5.241 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.382 2.614 -4.518 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.364 1.974 -2.222 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.883 1.377 -4.917 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.856 0.746 -2.590 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.115 0.453 -3.928 1.00 0.00 C ATOM 0 H TRP A 30 9.911 5.328 -2.851 1.00 0.00 H new ATOM 0 HA TRP A 30 11.068 3.337 -1.135 1.00 0.00 H new ATOM 0 HB2 TRP A 30 12.124 6.003 -2.122 1.00 0.00 H new ATOM 0 HB3 TRP A 30 13.065 4.876 -1.166 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.236 5.666 -4.665 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.131 3.825 -6.253 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.169 2.195 -1.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.080 1.155 -5.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.045 -0.002 -1.834 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.505 -0.519 -4.192 1.00 0.00 H new ATOM 479 N ASP A 31 9.601 5.460 0.400 1.00 0.00 N ATOM 480 CA ASP A 31 9.238 6.058 1.619 1.00 0.00 C ATOM 481 C ASP A 31 7.748 6.076 1.645 1.00 0.00 C ATOM 482 O ASP A 31 7.107 5.808 0.623 1.00 0.00 O ATOM 483 CB ASP A 31 9.751 7.490 1.700 1.00 0.00 C ATOM 484 CG ASP A 31 9.054 8.441 0.733 1.00 0.00 C ATOM 485 OD1 ASP A 31 9.470 8.534 -0.436 1.00 0.00 O ATOM 486 OD2 ASP A 31 8.081 9.117 1.126 1.00 0.00 O ATOM 0 H ASP A 31 8.825 5.391 -0.259 1.00 0.00 H new ATOM 0 HA ASP A 31 9.663 5.505 2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.619 7.858 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.822 7.496 1.495 1.00 0.00 H new ATOM 491 N PHE A 32 7.209 6.355 2.769 1.00 0.00 N ATOM 492 CA PHE A 32 5.782 6.461 2.919 1.00 0.00 C ATOM 493 C PHE A 32 5.339 7.885 3.127 1.00 0.00 C ATOM 494 O PHE A 32 4.289 8.275 2.635 1.00 0.00 O ATOM 495 CB PHE A 32 5.204 5.530 3.993 1.00 0.00 C ATOM 496 CG PHE A 32 5.855 5.586 5.340 1.00 0.00 C ATOM 497 CD1 PHE A 32 6.882 4.719 5.659 1.00 0.00 C ATOM 498 CD2 PHE A 32 5.431 6.490 6.291 1.00 0.00 C ATOM 499 CE1 PHE A 32 7.472 4.756 6.896 1.00 0.00 C ATOM 500 CE2 PHE A 32 6.022 6.531 7.528 1.00 0.00 C ATOM 501 CZ PHE A 32 7.044 5.664 7.834 1.00 0.00 C ATOM 0 H PHE A 32 7.736 6.520 3.627 1.00 0.00 H new ATOM 0 HA PHE A 32 5.367 6.118 1.971 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.146 5.763 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.265 4.505 3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.224 4.004 4.926 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.626 7.172 6.060 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.273 4.072 7.133 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.684 7.246 8.263 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.509 5.697 8.808 1.00 0.00 H new ATOM 511 N THR A 33 6.132 8.684 3.788 1.00 0.00 N ATOM 512 CA THR A 33 5.740 10.044 4.006 1.00 0.00 C ATOM 513 C THR A 33 6.881 10.997 3.667 1.00 0.00 C ATOM 514 O THR A 33 8.071 10.660 3.826 1.00 0.00 O ATOM 515 CB THR A 33 5.199 10.287 5.453 1.00 0.00 C ATOM 516 OG1 THR A 33 4.652 11.604 5.559 1.00 0.00 O ATOM 517 CG2 THR A 33 6.287 10.115 6.505 1.00 0.00 C ATOM 0 H THR A 33 7.037 8.421 4.178 1.00 0.00 H new ATOM 0 HA THR A 33 4.910 10.252 3.330 1.00 0.00 H new ATOM 0 HB THR A 33 4.425 9.542 5.636 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.314 11.746 6.468 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.867 10.293 7.495 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.684 9.101 6.456 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.090 10.828 6.318 1.00 0.00 H new ATOM 525 N PHE A 34 6.517 12.163 3.196 1.00 0.00 N ATOM 526 CA PHE A 34 7.457 13.183 2.797 1.00 0.00 C ATOM 527 C PHE A 34 8.080 13.856 4.016 1.00 0.00 C ATOM 528 O PHE A 34 7.513 13.834 5.115 1.00 0.00 O ATOM 529 CB PHE A 34 6.759 14.230 1.893 1.00 0.00 C ATOM 530 CG PHE A 34 5.586 14.947 2.537 1.00 0.00 C ATOM 531 CD1 PHE A 34 4.311 14.402 2.492 1.00 0.00 C ATOM 532 CD2 PHE A 34 5.764 16.164 3.181 1.00 0.00 C ATOM 533 CE1 PHE A 34 3.241 15.051 3.076 1.00 0.00 C ATOM 534 CE2 PHE A 34 4.698 16.817 3.767 1.00 0.00 C ATOM 535 CZ PHE A 34 3.435 16.260 3.714 1.00 0.00 C ATOM 0 H PHE A 34 5.542 12.436 3.076 1.00 0.00 H new ATOM 0 HA PHE A 34 8.258 12.709 2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.496 14.972 1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 34 6.410 13.733 0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.153 13.457 1.993 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.749 16.605 3.224 1.00 0.00 H new ATOM 0 HE1 PHE A 34 2.254 14.614 3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.851 17.762 4.266 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.600 16.770 4.171 1.00 0.00 H new ATOM 545 N THR A 35 9.250 14.402 3.831 1.00 0.00 N ATOM 546 CA THR A 35 9.931 15.142 4.870 1.00 0.00 C ATOM 547 C THR A 35 9.522 16.615 4.778 1.00 0.00 C ATOM 548 O THR A 35 9.235 17.102 3.662 1.00 0.00 O ATOM 549 CB THR A 35 11.456 15.038 4.680 1.00 0.00 C ATOM 550 OG1 THR A 35 11.822 13.658 4.501 1.00 0.00 O ATOM 551 CG2 THR A 35 12.192 15.595 5.893 1.00 0.00 C ATOM 0 H THR A 35 9.765 14.349 2.952 1.00 0.00 H new ATOM 0 HA THR A 35 9.659 14.730 5.842 1.00 0.00 H new ATOM 0 HB THR A 35 11.735 15.620 3.801 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.792 13.590 4.378 1.00 0.00 H new ATOM 0 HG21 THR A 35 13.267 15.511 5.736 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.926 16.643 6.030 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.910 15.030 6.781 1.00 0.00 H new TER 559 THR A 35