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 -164:sc= -0.0731 (180deg=-0.385) USER MOD Set 1.2: A 27 TYR OH : rot 150:sc= 0 USER MOD Set 2.1: A 22 LYS NZ :NH3+ 158:sc= 2.4 (180deg=1.52) USER MOD Set 2.2: A 35 THR OG1 : rot -117:sc= 1.22 USER MOD Single : A 1 ASP N :NH3+ -113:sc= 0.121 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 1.29 (180deg=1.26) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.057 (180deg=-0.295) USER MOD Single : A 18 HIS : no HD1:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.076 (180deg=-0.366) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= 0.362 (180deg=0.24) USER MOD Single : A 33 THR OG1 : rot -94:sc= 0.765 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.011 -12.713 0.838 1.00 0.00 N ATOM 2 CA ASP A 1 8.645 -11.471 0.402 1.00 0.00 C ATOM 3 C ASP A 1 7.760 -10.320 0.700 1.00 0.00 C ATOM 4 O ASP A 1 6.553 -10.489 0.915 1.00 0.00 O ATOM 5 CB ASP A 1 8.938 -11.473 -1.102 1.00 0.00 C ATOM 6 CG ASP A 1 9.991 -12.453 -1.503 1.00 0.00 C ATOM 7 OD1 ASP A 1 11.192 -12.127 -1.423 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.642 -13.567 -1.921 1.00 0.00 O ATOM 0 H1 ASP A 1 8.550 -13.119 1.629 1.00 0.00 H new ATOM 0 H2 ASP A 1 7.038 -12.516 1.148 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.993 -13.389 0.048 1.00 0.00 H new ATOM 0 HA ASP A 1 9.588 -11.387 0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.019 -11.698 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 1 9.249 -10.473 -1.405 1.00 0.00 H new ATOM 15 N CYS A 2 8.339 -9.162 0.733 1.00 0.00 N ATOM 16 CA CYS A 2 7.619 -7.945 0.898 1.00 0.00 C ATOM 17 C CYS A 2 7.297 -7.397 -0.450 1.00 0.00 C ATOM 18 O CYS A 2 7.798 -7.890 -1.475 1.00 0.00 O ATOM 19 CB CYS A 2 8.457 -6.969 1.667 1.00 0.00 C ATOM 20 SG CYS A 2 10.149 -6.824 1.040 1.00 0.00 S ATOM 0 H CYS A 2 9.347 -9.036 0.644 1.00 0.00 H new ATOM 0 HA CYS A 2 6.696 -8.123 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.981 -5.989 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.490 -7.275 2.713 1.00 0.00 H new ATOM 25 N ARG A 3 6.468 -6.432 -0.478 1.00 0.00 N ATOM 26 CA ARG A 3 6.081 -5.839 -1.712 1.00 0.00 C ATOM 27 C ARG A 3 7.004 -4.663 -1.994 1.00 0.00 C ATOM 28 O ARG A 3 7.196 -3.783 -1.132 1.00 0.00 O ATOM 29 CB ARG A 3 4.600 -5.434 -1.667 1.00 0.00 C ATOM 30 CG ARG A 3 4.034 -4.957 -2.985 1.00 0.00 C ATOM 31 CD ARG A 3 4.155 -6.016 -4.088 1.00 0.00 C ATOM 32 NE ARG A 3 3.417 -7.255 -3.812 1.00 0.00 N ATOM 33 CZ ARG A 3 3.169 -8.204 -4.735 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.606 -8.052 -5.994 1.00 0.00 N ATOM 35 NH2 ARG A 3 2.481 -9.291 -4.402 1.00 0.00 N ATOM 0 H ARG A 3 6.032 -6.023 0.349 1.00 0.00 H new ATOM 0 HA ARG A 3 6.179 -6.552 -2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.015 -6.287 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.476 -4.644 -0.927 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.985 -4.692 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.555 -4.051 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.795 -5.592 -5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.208 -6.257 -4.231 1.00 0.00 H new ATOM 0 HE ARG A 3 3.071 -7.406 -2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.128 -7.216 -6.255 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.416 -8.773 -6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.141 -9.407 -3.447 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.293 -10.010 -5.101 1.00 0.00 H new ATOM 49 N TYR A 4 7.624 -4.689 -3.151 1.00 0.00 N ATOM 50 CA TYR A 4 8.555 -3.704 -3.546 1.00 0.00 C ATOM 51 C TYR A 4 7.848 -2.541 -4.247 1.00 0.00 C ATOM 52 O TYR A 4 6.609 -2.434 -4.204 1.00 0.00 O ATOM 53 CB TYR A 4 9.589 -4.348 -4.448 1.00 0.00 C ATOM 54 CG TYR A 4 10.420 -5.437 -3.782 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.147 -6.782 -4.005 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.483 -5.121 -2.941 1.00 0.00 C ATOM 57 CE1 TYR A 4 10.906 -7.773 -3.421 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.242 -6.108 -2.352 1.00 0.00 C ATOM 59 CZ TYR A 4 11.952 -7.432 -2.598 1.00 0.00 C ATOM 60 OH TYR A 4 12.718 -8.426 -2.012 1.00 0.00 O ATOM 0 H TYR A 4 7.479 -5.420 -3.847 1.00 0.00 H new ATOM 0 HA TYR A 4 9.053 -3.292 -2.668 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.082 -4.774 -5.314 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.260 -3.574 -4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.324 -7.055 -4.649 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.717 -4.085 -2.747 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.680 -8.812 -3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.062 -5.845 -1.700 1.00 0.00 H new ATOM 0 HH TYR A 4 13.418 -8.018 -1.461 1.00 0.00 H new ATOM 70 N MET A 5 8.622 -1.679 -4.893 1.00 0.00 N ATOM 71 CA MET A 5 8.089 -0.458 -5.475 1.00 0.00 C ATOM 72 C MET A 5 7.104 -0.751 -6.585 1.00 0.00 C ATOM 73 O MET A 5 7.302 -1.682 -7.373 1.00 0.00 O ATOM 74 CB MET A 5 9.205 0.455 -5.985 1.00 0.00 C ATOM 75 CG MET A 5 8.782 1.903 -6.101 1.00 0.00 C ATOM 76 SD MET A 5 10.092 2.972 -6.684 1.00 0.00 S ATOM 77 CE MET A 5 9.352 4.574 -6.382 1.00 0.00 C ATOM 0 H MET A 5 9.625 -1.805 -5.027 1.00 0.00 H new ATOM 0 HA MET A 5 7.558 0.063 -4.679 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.059 0.385 -5.312 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.538 0.101 -6.961 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.933 1.974 -6.781 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.440 2.255 -5.127 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.043 5.358 -6.692 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.426 4.660 -6.951 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.136 4.680 -5.319 1.00 0.00 H new ATOM 87 N PHE A 6 6.022 0.033 -6.597 1.00 0.00 N ATOM 88 CA PHE A 6 4.932 -0.046 -7.589 1.00 0.00 C ATOM 89 C PHE A 6 4.046 -1.252 -7.352 1.00 0.00 C ATOM 90 O PHE A 6 3.159 -1.562 -8.152 1.00 0.00 O ATOM 91 CB PHE A 6 5.438 0.026 -9.040 1.00 0.00 C ATOM 92 CG PHE A 6 6.222 1.272 -9.322 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.588 2.493 -9.459 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.595 1.221 -9.429 1.00 0.00 C ATOM 95 CE1 PHE A 6 6.317 3.641 -9.696 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.328 2.356 -9.666 1.00 0.00 C ATOM 97 CZ PHE A 6 7.691 3.573 -9.799 1.00 0.00 C ATOM 0 H PHE A 6 5.871 0.762 -5.900 1.00 0.00 H new ATOM 0 HA PHE A 6 4.316 0.841 -7.443 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.061 -0.844 -9.246 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.587 -0.024 -9.719 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.512 2.549 -9.380 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.102 0.273 -9.325 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.813 4.590 -9.801 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.403 2.297 -9.748 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.266 4.469 -9.983 1.00 0.00 H new ATOM 107 N GLY A 7 4.270 -1.905 -6.242 1.00 0.00 N ATOM 108 CA GLY A 7 3.449 -2.993 -5.849 1.00 0.00 C ATOM 109 C GLY A 7 2.378 -2.510 -4.912 1.00 0.00 C ATOM 110 O GLY A 7 2.629 -1.607 -4.120 1.00 0.00 O ATOM 0 H GLY A 7 5.028 -1.689 -5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.996 -3.454 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.053 -3.759 -5.362 1.00 0.00 H new ATOM 114 N ASP A 8 1.213 -3.101 -5.004 1.00 0.00 N ATOM 115 CA ASP A 8 0.033 -2.698 -4.221 1.00 0.00 C ATOM 116 C ASP A 8 0.207 -2.904 -2.753 1.00 0.00 C ATOM 117 O ASP A 8 0.812 -3.893 -2.309 1.00 0.00 O ATOM 118 CB ASP A 8 -1.193 -3.435 -4.707 1.00 0.00 C ATOM 119 CG ASP A 8 -2.435 -3.247 -3.856 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.846 -4.200 -3.160 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.034 -2.167 -3.886 1.00 0.00 O ATOM 0 H ASP A 8 1.038 -3.888 -5.629 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.094 -1.627 -4.376 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.415 -3.109 -5.723 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.963 -4.499 -4.756 1.00 0.00 H new ATOM 126 N CYS A 9 -0.338 -2.004 -1.998 1.00 0.00 N ATOM 127 CA CYS A 9 -0.200 -2.059 -0.589 1.00 0.00 C ATOM 128 C CYS A 9 -1.404 -1.439 0.097 1.00 0.00 C ATOM 129 O CYS A 9 -2.080 -0.544 -0.463 1.00 0.00 O ATOM 130 CB CYS A 9 1.074 -1.336 -0.199 1.00 0.00 C ATOM 131 SG CYS A 9 1.041 0.476 -0.480 1.00 0.00 S ATOM 0 H CYS A 9 -0.887 -1.217 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.144 -3.099 -0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.274 -1.523 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.905 -1.762 -0.761 1.00 0.00 H new ATOM 136 N GLU A 10 -1.714 -1.934 1.266 1.00 0.00 N ATOM 137 CA GLU A 10 -2.768 -1.385 2.069 1.00 0.00 C ATOM 138 C GLU A 10 -2.160 -0.752 3.293 1.00 0.00 C ATOM 139 O GLU A 10 -2.618 0.286 3.772 1.00 0.00 O ATOM 140 CB GLU A 10 -3.746 -2.467 2.474 1.00 0.00 C ATOM 141 CG GLU A 10 -4.487 -3.090 1.314 1.00 0.00 C ATOM 142 CD GLU A 10 -5.335 -4.233 1.755 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.537 -4.042 2.012 1.00 0.00 O ATOM 144 OE2 GLU A 10 -4.805 -5.356 1.882 1.00 0.00 O ATOM 0 H GLU A 10 -1.239 -2.732 1.687 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.312 -0.636 1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.207 -3.248 3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.471 -2.045 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.112 -2.337 0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.772 -3.434 0.567 1.00 0.00 H new ATOM 151 N LYS A 11 -1.107 -1.372 3.778 1.00 0.00 N ATOM 152 CA LYS A 11 -0.404 -0.920 4.926 1.00 0.00 C ATOM 153 C LYS A 11 1.067 -0.963 4.650 1.00 0.00 C ATOM 154 O LYS A 11 1.508 -1.668 3.739 1.00 0.00 O ATOM 155 CB LYS A 11 -0.767 -1.773 6.152 1.00 0.00 C ATOM 156 CG LYS A 11 -0.831 -3.278 5.885 1.00 0.00 C ATOM 157 CD LYS A 11 -1.211 -4.056 7.133 1.00 0.00 C ATOM 158 CE LYS A 11 -1.525 -5.521 6.825 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.386 -6.253 6.225 1.00 0.00 N ATOM 0 H LYS A 11 -0.719 -2.221 3.366 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.690 0.108 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.034 -1.588 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.733 -1.444 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.558 -3.477 5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.136 -3.624 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.395 -4.005 7.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.079 -3.590 7.600 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.825 -6.022 7.745 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.376 -5.567 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.648 -7.250 6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.146 -5.829 5.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.437 -6.195 6.859 1.00 0.00 H new ATOM 173 N ASP A 12 1.830 -0.257 5.449 1.00 0.00 N ATOM 174 CA ASP A 12 3.289 -0.167 5.281 1.00 0.00 C ATOM 175 C ASP A 12 3.960 -1.498 5.475 1.00 0.00 C ATOM 176 O ASP A 12 5.068 -1.724 4.997 1.00 0.00 O ATOM 177 CB ASP A 12 3.910 0.848 6.232 1.00 0.00 C ATOM 178 CG ASP A 12 3.700 2.274 5.819 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.442 2.744 4.953 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.805 2.952 6.380 1.00 0.00 O ATOM 0 H ASP A 12 1.471 0.278 6.240 1.00 0.00 H new ATOM 0 HA ASP A 12 3.452 0.164 4.255 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.491 0.703 7.228 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.980 0.655 6.306 1.00 0.00 H new ATOM 185 N GLU A 13 3.249 -2.399 6.116 1.00 0.00 N ATOM 186 CA GLU A 13 3.762 -3.721 6.439 1.00 0.00 C ATOM 187 C GLU A 13 3.878 -4.563 5.212 1.00 0.00 C ATOM 188 O GLU A 13 4.624 -5.539 5.175 1.00 0.00 O ATOM 189 CB GLU A 13 2.832 -4.409 7.377 1.00 0.00 C ATOM 190 CG GLU A 13 2.664 -3.692 8.684 1.00 0.00 C ATOM 191 CD GLU A 13 1.809 -4.458 9.632 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.268 -5.504 10.161 1.00 0.00 O ATOM 193 OE2 GLU A 13 0.676 -4.049 9.863 1.00 0.00 O ATOM 0 H GLU A 13 2.292 -2.239 6.432 1.00 0.00 H new ATOM 0 HA GLU A 13 4.745 -3.593 6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.857 -4.512 6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.201 -5.417 7.569 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.642 -3.523 9.133 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.221 -2.712 8.506 1.00 0.00 H new ATOM 200 N ASP A 14 3.130 -4.193 4.215 1.00 0.00 N ATOM 201 CA ASP A 14 3.114 -4.927 2.999 1.00 0.00 C ATOM 202 C ASP A 14 4.381 -4.635 2.233 1.00 0.00 C ATOM 203 O ASP A 14 4.929 -5.501 1.565 1.00 0.00 O ATOM 204 CB ASP A 14 1.875 -4.598 2.155 1.00 0.00 C ATOM 205 CG ASP A 14 0.557 -4.787 2.891 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.428 -5.761 3.690 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.394 -3.985 2.667 1.00 0.00 O ATOM 0 H ASP A 14 2.519 -3.377 4.228 1.00 0.00 H new ATOM 0 HA ASP A 14 3.064 -5.991 3.231 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.944 -3.565 1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.876 -5.228 1.265 1.00 0.00 H new ATOM 212 N CYS A 15 4.889 -3.440 2.410 1.00 0.00 N ATOM 213 CA CYS A 15 6.069 -3.019 1.714 1.00 0.00 C ATOM 214 C CYS A 15 7.297 -3.360 2.524 1.00 0.00 C ATOM 215 O CYS A 15 7.227 -3.543 3.745 1.00 0.00 O ATOM 216 CB CYS A 15 6.035 -1.523 1.472 1.00 0.00 C ATOM 217 SG CYS A 15 4.461 -0.936 0.785 1.00 0.00 S ATOM 0 H CYS A 15 4.495 -2.739 3.038 1.00 0.00 H new ATOM 0 HA CYS A 15 6.105 -3.538 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.227 -1.006 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.842 -1.255 0.790 1.00 0.00 H new ATOM 222 N CYS A 16 8.388 -3.496 1.834 1.00 0.00 N ATOM 223 CA CYS A 16 9.702 -3.745 2.409 1.00 0.00 C ATOM 224 C CYS A 16 10.175 -2.609 3.347 1.00 0.00 C ATOM 225 O CYS A 16 9.522 -1.555 3.471 1.00 0.00 O ATOM 226 CB CYS A 16 10.673 -3.903 1.268 1.00 0.00 C ATOM 227 SG CYS A 16 10.102 -5.077 0.032 1.00 0.00 S ATOM 0 H CYS A 16 8.403 -3.437 0.816 1.00 0.00 H new ATOM 0 HA CYS A 16 9.649 -4.644 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.834 -2.934 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.636 -4.232 1.658 1.00 0.00 H new ATOM 232 N LYS A 17 11.341 -2.818 3.946 1.00 0.00 N ATOM 233 CA LYS A 17 11.933 -1.900 4.945 1.00 0.00 C ATOM 234 C LYS A 17 12.291 -0.601 4.294 1.00 0.00 C ATOM 235 O LYS A 17 11.975 0.489 4.777 1.00 0.00 O ATOM 236 CB LYS A 17 13.234 -2.487 5.486 1.00 0.00 C ATOM 237 CG LYS A 17 13.121 -3.872 6.013 1.00 0.00 C ATOM 238 CD LYS A 17 14.468 -4.378 6.516 1.00 0.00 C ATOM 239 CE LYS A 17 14.393 -5.819 7.006 1.00 0.00 C ATOM 240 NZ LYS A 17 13.920 -6.748 5.953 1.00 0.00 N ATOM 0 H LYS A 17 11.919 -3.637 3.758 1.00 0.00 H new ATOM 0 HA LYS A 17 11.203 -1.756 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.980 -2.475 4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.605 -1.840 6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.393 -3.898 6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.750 -4.533 5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.204 -4.306 5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.815 -3.738 7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.378 -6.135 7.350 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.723 -5.874 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.107 -7.728 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.898 -6.619 5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.422 -6.550 5.064 1.00 0.00 H new ATOM 254 N HIS A 18 12.959 -0.740 3.189 1.00 0.00 N ATOM 255 CA HIS A 18 13.460 0.382 2.376 1.00 0.00 C ATOM 256 C HIS A 18 12.338 1.179 1.717 1.00 0.00 C ATOM 257 O HIS A 18 12.594 2.164 1.033 1.00 0.00 O ATOM 258 CB HIS A 18 14.423 -0.120 1.276 1.00 0.00 C ATOM 259 CG HIS A 18 15.751 -0.638 1.755 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.918 -0.482 1.051 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.082 -1.348 2.861 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.895 -1.081 1.717 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.441 -1.630 2.836 1.00 0.00 N ATOM 0 H HIS A 18 13.189 -1.653 2.797 1.00 0.00 H new ATOM 0 HA HIS A 18 13.988 1.040 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 18 13.925 -0.913 0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.604 0.697 0.577 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.396 -1.647 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.924 -1.117 1.392 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.977 -2.149 3.531 1.00 0.00 H new ATOM 271 N LEU A 19 11.113 0.771 1.920 1.00 0.00 N ATOM 272 CA LEU A 19 10.003 1.401 1.269 1.00 0.00 C ATOM 273 C LEU A 19 8.911 1.750 2.252 1.00 0.00 C ATOM 274 O LEU A 19 9.008 1.457 3.449 1.00 0.00 O ATOM 275 CB LEU A 19 9.434 0.505 0.150 1.00 0.00 C ATOM 276 CG LEU A 19 10.335 0.240 -1.064 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.266 -0.937 -0.850 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.504 0.043 -2.292 1.00 0.00 C ATOM 0 H LEU A 19 10.861 -0.001 2.537 1.00 0.00 H new ATOM 0 HA LEU A 19 10.374 2.325 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.168 -0.456 0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.510 0.958 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 19 10.966 1.119 -1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.881 -1.081 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.909 -0.741 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.679 -1.837 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.155 -0.144 -3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.840 -0.809 -2.149 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.911 0.938 -2.477 1.00 0.00 H new ATOM 290 N GLY A 20 7.906 2.387 1.744 1.00 0.00 N ATOM 291 CA GLY A 20 6.763 2.751 2.502 1.00 0.00 C ATOM 292 C GLY A 20 5.559 2.647 1.624 1.00 0.00 C ATOM 293 O GLY A 20 5.699 2.641 0.388 1.00 0.00 O ATOM 0 H GLY A 20 7.860 2.674 0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.658 2.097 3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.868 3.767 2.882 1.00 0.00 H new ATOM 297 N CYS A 21 4.410 2.564 2.202 1.00 0.00 N ATOM 298 CA CYS A 21 3.206 2.400 1.428 1.00 0.00 C ATOM 299 C CYS A 21 2.577 3.740 1.144 1.00 0.00 C ATOM 300 O CYS A 21 2.268 4.491 2.066 1.00 0.00 O ATOM 301 CB CYS A 21 2.210 1.486 2.165 1.00 0.00 C ATOM 302 SG CYS A 21 0.586 1.264 1.340 1.00 0.00 S ATOM 0 H CYS A 21 4.268 2.606 3.211 1.00 0.00 H new ATOM 0 HA CYS A 21 3.468 1.931 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.670 0.506 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.039 1.892 3.162 1.00 0.00 H new ATOM 307 N LYS A 22 2.426 4.073 -0.122 1.00 0.00 N ATOM 308 CA LYS A 22 1.720 5.264 -0.474 1.00 0.00 C ATOM 309 C LYS A 22 0.302 4.940 -0.516 1.00 0.00 C ATOM 310 O LYS A 22 -0.174 4.299 -1.457 1.00 0.00 O ATOM 311 CB LYS A 22 2.138 5.843 -1.809 1.00 0.00 C ATOM 312 CG LYS A 22 3.515 6.381 -1.810 1.00 0.00 C ATOM 313 CD LYS A 22 3.652 7.595 -0.915 1.00 0.00 C ATOM 314 CE LYS A 22 5.091 8.051 -0.852 1.00 0.00 C ATOM 315 NZ LYS A 22 5.249 9.268 -0.045 1.00 0.00 N ATOM 0 H LYS A 22 2.783 3.533 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 22 1.950 6.023 0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.057 5.070 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.445 6.638 -2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.207 5.607 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.799 6.648 -2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.025 8.403 -1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.297 7.356 0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.705 7.255 -0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.457 8.236 -1.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.233 9.341 0.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.015 10.100 -0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.612 9.225 0.776 1.00 0.00 H new ATOM 329 N ARG A 23 -0.395 5.433 0.441 1.00 0.00 N ATOM 330 CA ARG A 23 -1.777 5.126 0.612 1.00 0.00 C ATOM 331 C ARG A 23 -2.577 5.962 -0.347 1.00 0.00 C ATOM 332 O ARG A 23 -3.771 5.755 -0.518 1.00 0.00 O ATOM 333 CB ARG A 23 -2.263 5.363 2.064 1.00 0.00 C ATOM 334 CG ARG A 23 -1.387 4.756 3.177 1.00 0.00 C ATOM 335 CD ARG A 23 -0.250 5.698 3.574 1.00 0.00 C ATOM 336 NE ARG A 23 0.575 5.189 4.659 1.00 0.00 N ATOM 337 CZ ARG A 23 0.865 5.871 5.768 1.00 0.00 C ATOM 338 NH1 ARG A 23 0.250 7.019 6.031 1.00 0.00 N ATOM 339 NH2 ARG A 23 1.745 5.395 6.621 1.00 0.00 N ATOM 0 H ARG A 23 -0.020 6.072 1.142 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.918 4.065 0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.335 6.438 2.231 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.270 4.957 2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.004 4.541 4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.972 3.807 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.381 5.880 2.704 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.672 6.659 3.869 1.00 0.00 H new ATOM 0 HE ARG A 23 0.957 4.248 4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.448 7.384 5.383 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.476 7.536 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.206 4.504 6.435 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.967 5.916 7.469 1.00 0.00 H new ATOM 353 N LYS A 24 -1.890 6.892 -0.999 1.00 0.00 N ATOM 354 CA LYS A 24 -2.528 7.778 -1.945 1.00 0.00 C ATOM 355 C LYS A 24 -2.483 7.155 -3.310 1.00 0.00 C ATOM 356 O LYS A 24 -3.340 7.379 -4.149 1.00 0.00 O ATOM 357 CB LYS A 24 -1.813 9.128 -1.984 1.00 0.00 C ATOM 358 CG LYS A 24 -1.819 9.901 -0.678 1.00 0.00 C ATOM 359 CD LYS A 24 -3.222 10.278 -0.238 1.00 0.00 C ATOM 360 CE LYS A 24 -3.188 11.097 1.040 1.00 0.00 C ATOM 361 NZ LYS A 24 -2.423 12.353 0.868 1.00 0.00 N ATOM 0 H LYS A 24 -0.888 7.047 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.561 7.937 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.779 8.964 -2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.276 9.744 -2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.346 9.301 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.221 10.805 -0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.714 10.848 -1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.813 9.376 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.207 11.331 1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.741 10.506 1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.667 13.016 1.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.404 12.146 0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.659 12.781 -0.050 1.00 0.00 H new ATOM 375 N MET A 25 -1.478 6.340 -3.509 1.00 0.00 N ATOM 376 CA MET A 25 -1.207 5.784 -4.808 1.00 0.00 C ATOM 377 C MET A 25 -1.521 4.300 -4.831 1.00 0.00 C ATOM 378 O MET A 25 -1.694 3.701 -5.893 1.00 0.00 O ATOM 379 CB MET A 25 0.255 6.018 -5.153 1.00 0.00 C ATOM 380 CG MET A 25 0.706 7.475 -5.114 1.00 0.00 C ATOM 381 SD MET A 25 -0.185 8.543 -6.266 1.00 0.00 S ATOM 382 CE MET A 25 0.259 7.806 -7.840 1.00 0.00 C ATOM 0 H MET A 25 -0.829 6.045 -2.779 1.00 0.00 H new ATOM 0 HA MET A 25 -1.841 6.274 -5.547 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.871 5.445 -4.461 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.444 5.622 -6.151 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.576 7.859 -4.102 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.772 7.522 -5.339 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.029 8.503 -8.646 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.325 7.580 -7.848 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.308 6.886 -7.984 1.00 0.00 H new ATOM 392 N LYS A 26 -1.585 3.727 -3.633 1.00 0.00 N ATOM 393 CA LYS A 26 -1.879 2.315 -3.379 1.00 0.00 C ATOM 394 C LYS A 26 -0.726 1.437 -3.753 1.00 0.00 C ATOM 395 O LYS A 26 -0.896 0.260 -4.054 1.00 0.00 O ATOM 396 CB LYS A 26 -3.187 1.854 -4.028 1.00 0.00 C ATOM 397 CG LYS A 26 -4.393 2.647 -3.559 1.00 0.00 C ATOM 398 CD LYS A 26 -4.408 2.708 -2.051 1.00 0.00 C ATOM 399 CE LYS A 26 -5.655 3.375 -1.519 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.621 3.479 -0.047 1.00 0.00 N ATOM 0 H LYS A 26 -1.427 4.254 -2.774 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.027 2.218 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.100 1.942 -5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.344 0.799 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.361 3.655 -3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.309 2.182 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.338 1.698 -1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.530 3.252 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.752 4.370 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.533 2.806 -1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.582 3.649 0.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.253 2.593 0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.003 4.268 0.231 1.00 0.00 H new ATOM 414 N TYR A 27 0.443 1.980 -3.647 1.00 0.00 N ATOM 415 CA TYR A 27 1.636 1.224 -3.967 1.00 0.00 C ATOM 416 C TYR A 27 2.797 1.637 -3.128 1.00 0.00 C ATOM 417 O TYR A 27 2.829 2.746 -2.579 1.00 0.00 O ATOM 418 CB TYR A 27 2.020 1.216 -5.476 1.00 0.00 C ATOM 419 CG TYR A 27 2.408 2.542 -6.105 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.677 3.083 -5.914 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.525 3.231 -6.911 1.00 0.00 C ATOM 422 CE1 TYR A 27 4.043 4.272 -6.500 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.887 4.425 -7.501 1.00 0.00 C ATOM 424 CZ TYR A 27 3.145 4.940 -7.291 1.00 0.00 C ATOM 425 OH TYR A 27 3.502 6.134 -7.872 1.00 0.00 O ATOM 0 H TYR A 27 0.610 2.939 -3.344 1.00 0.00 H new ATOM 0 HA TYR A 27 1.374 0.194 -3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.852 0.524 -5.608 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.177 0.811 -6.036 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.388 2.558 -5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.537 2.830 -7.083 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.031 4.677 -6.338 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.184 4.954 -8.127 1.00 0.00 H new ATOM 0 HH TYR A 27 3.018 6.244 -8.717 1.00 0.00 H new ATOM 435 N CYS A 28 3.738 0.758 -3.040 1.00 0.00 N ATOM 436 CA CYS A 28 4.930 0.978 -2.272 1.00 0.00 C ATOM 437 C CYS A 28 5.888 1.891 -3.024 1.00 0.00 C ATOM 438 O CYS A 28 6.158 1.686 -4.221 1.00 0.00 O ATOM 439 CB CYS A 28 5.603 -0.359 -1.961 1.00 0.00 C ATOM 440 SG CYS A 28 4.511 -1.566 -1.140 1.00 0.00 S ATOM 0 H CYS A 28 3.706 -0.149 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 28 4.659 1.464 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.973 -0.793 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.470 -0.178 -1.326 1.00 0.00 H new ATOM 445 N ALA A 29 6.366 2.892 -2.340 1.00 0.00 N ATOM 446 CA ALA A 29 7.330 3.830 -2.862 1.00 0.00 C ATOM 447 C ALA A 29 8.522 3.788 -1.935 1.00 0.00 C ATOM 448 O ALA A 29 8.477 3.066 -0.960 1.00 0.00 O ATOM 449 CB ALA A 29 6.729 5.220 -2.909 1.00 0.00 C ATOM 0 H ALA A 29 6.091 3.087 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 29 7.627 3.572 -3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.464 5.921 -3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.850 5.215 -3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.440 5.526 -1.903 1.00 0.00 H new ATOM 455 N TRP A 30 9.550 4.589 -2.165 1.00 0.00 N ATOM 456 CA TRP A 30 10.765 4.525 -1.325 1.00 0.00 C ATOM 457 C TRP A 30 10.583 5.177 0.037 1.00 0.00 C ATOM 458 O TRP A 30 11.552 5.336 0.804 1.00 0.00 O ATOM 459 CB TRP A 30 11.968 5.140 -2.015 1.00 0.00 C ATOM 460 CG TRP A 30 12.414 4.402 -3.210 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.318 4.797 -4.483 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.010 3.128 -3.219 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.862 3.844 -5.312 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.288 2.795 -4.545 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.337 2.255 -2.222 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.895 1.590 -4.898 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.935 1.054 -2.545 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.211 0.729 -3.877 1.00 0.00 C ATOM 0 H TRP A 30 9.582 5.285 -2.910 1.00 0.00 H new ATOM 0 HA TRP A 30 10.945 3.461 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.726 6.163 -2.302 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.793 5.194 -1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.878 5.727 -4.812 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.935 3.909 -6.327 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.130 2.502 -1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.107 1.345 -5.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.193 0.358 -1.761 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.681 -0.216 -4.106 1.00 0.00 H new ATOM 479 N ASP A 31 9.367 5.543 0.339 1.00 0.00 N ATOM 480 CA ASP A 31 8.999 6.166 1.548 1.00 0.00 C ATOM 481 C ASP A 31 7.507 6.170 1.582 1.00 0.00 C ATOM 482 O ASP A 31 6.865 5.779 0.602 1.00 0.00 O ATOM 483 CB ASP A 31 9.516 7.600 1.602 1.00 0.00 C ATOM 484 CG ASP A 31 8.818 8.545 0.627 1.00 0.00 C ATOM 485 OD1 ASP A 31 7.776 9.159 0.985 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.301 8.711 -0.509 1.00 0.00 O ATOM 0 H ASP A 31 8.579 5.401 -0.293 1.00 0.00 H new ATOM 0 HA ASP A 31 9.424 5.633 2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.393 7.983 2.615 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.585 7.599 1.390 1.00 0.00 H new ATOM 491 N PHE A 32 6.974 6.603 2.659 1.00 0.00 N ATOM 492 CA PHE A 32 5.543 6.674 2.835 1.00 0.00 C ATOM 493 C PHE A 32 5.078 8.113 3.060 1.00 0.00 C ATOM 494 O PHE A 32 4.172 8.585 2.380 1.00 0.00 O ATOM 495 CB PHE A 32 5.032 5.709 3.939 1.00 0.00 C ATOM 496 CG PHE A 32 5.588 5.918 5.333 1.00 0.00 C ATOM 497 CD1 PHE A 32 6.904 5.613 5.636 1.00 0.00 C ATOM 498 CD2 PHE A 32 4.778 6.400 6.340 1.00 0.00 C ATOM 499 CE1 PHE A 32 7.395 5.797 6.913 1.00 0.00 C ATOM 500 CE2 PHE A 32 5.263 6.587 7.615 1.00 0.00 C ATOM 501 CZ PHE A 32 6.573 6.287 7.902 1.00 0.00 C ATOM 0 H PHE A 32 7.510 6.927 3.464 1.00 0.00 H new ATOM 0 HA PHE A 32 5.090 6.332 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.946 5.793 3.989 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.259 4.688 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.554 5.227 4.865 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.746 6.635 6.125 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.424 5.556 7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.614 6.969 8.389 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.956 6.435 8.901 1.00 0.00 H new ATOM 511 N THR A 33 5.733 8.832 3.941 1.00 0.00 N ATOM 512 CA THR A 33 5.315 10.186 4.252 1.00 0.00 C ATOM 513 C THR A 33 6.379 11.237 3.930 1.00 0.00 C ATOM 514 O THR A 33 6.188 12.423 4.203 1.00 0.00 O ATOM 515 CB THR A 33 4.905 10.294 5.732 1.00 0.00 C ATOM 516 OG1 THR A 33 5.892 9.639 6.561 1.00 0.00 O ATOM 517 CG2 THR A 33 3.533 9.673 5.970 1.00 0.00 C ATOM 0 H THR A 33 6.553 8.508 4.454 1.00 0.00 H new ATOM 0 HA THR A 33 4.459 10.396 3.611 1.00 0.00 H new ATOM 0 HB THR A 33 4.849 11.350 5.995 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.612 8.716 6.735 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.270 9.764 7.024 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.789 10.191 5.364 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.557 8.619 5.692 1.00 0.00 H new ATOM 525 N PHE A 34 7.481 10.825 3.341 1.00 0.00 N ATOM 526 CA PHE A 34 8.553 11.761 3.052 1.00 0.00 C ATOM 527 C PHE A 34 8.216 12.575 1.807 1.00 0.00 C ATOM 528 O PHE A 34 8.214 13.809 1.835 1.00 0.00 O ATOM 529 CB PHE A 34 9.904 11.035 2.912 1.00 0.00 C ATOM 530 CG PHE A 34 11.086 11.949 2.717 1.00 0.00 C ATOM 531 CD1 PHE A 34 11.673 12.097 1.471 1.00 0.00 C ATOM 532 CD2 PHE A 34 11.606 12.663 3.784 1.00 0.00 C ATOM 533 CE1 PHE A 34 12.753 12.938 1.294 1.00 0.00 C ATOM 534 CE2 PHE A 34 12.686 13.504 3.614 1.00 0.00 C ATOM 535 CZ PHE A 34 13.260 13.643 2.366 1.00 0.00 C ATOM 0 H PHE A 34 7.660 9.862 3.055 1.00 0.00 H new ATOM 0 HA PHE A 34 8.650 12.450 3.891 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.071 10.430 3.803 1.00 0.00 H new ATOM 0 HB3 PHE A 34 9.848 10.349 2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 34 11.281 11.548 0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.160 12.560 4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 34 13.201 13.044 0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 34 13.082 14.053 4.456 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.104 14.302 2.229 1.00 0.00 H new ATOM 545 N THR A 35 7.892 11.894 0.742 1.00 0.00 N ATOM 546 CA THR A 35 7.522 12.554 -0.496 1.00 0.00 C ATOM 547 C THR A 35 6.009 12.741 -0.571 1.00 0.00 C ATOM 548 O THR A 35 5.264 12.214 0.297 1.00 0.00 O ATOM 549 CB THR A 35 8.018 11.762 -1.720 1.00 0.00 C ATOM 550 OG1 THR A 35 7.590 10.390 -1.625 1.00 0.00 O ATOM 551 CG2 THR A 35 9.532 11.819 -1.820 1.00 0.00 C ATOM 0 H THR A 35 7.875 10.875 0.699 1.00 0.00 H new ATOM 0 HA THR A 35 8.001 13.533 -0.507 1.00 0.00 H new ATOM 0 HB THR A 35 7.592 12.214 -2.616 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.375 9.805 -1.572 1.00 0.00 H new ATOM 0 HG21 THR A 35 9.861 11.253 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.851 12.856 -1.920 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.972 11.389 -0.921 1.00 0.00 H new TER 559 THR A 35