USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 369 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 1 SER N :NH3+ -107:sc= 0.209 (180deg=0.00201) USER MOD Single : A 1 SER OG : rot 180:sc= 0.046 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.377 K(o=-0.38,f=-2.7!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.0659 X(o=-0.066,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0485) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0886 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0832 K(o=-0.083,f=-1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.824 USER MOD Single : A 15 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.15) USER MOD Single : A 19 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0287 X(o=-0.029,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -31.395 3.970 3.085 1.00 10.00 N ATOM 2 CA SER A 1 -30.199 4.786 3.442 1.00 10.00 C ATOM 3 C SER A 1 -29.010 3.861 3.703 1.00 10.00 C ATOM 4 O SER A 1 -29.137 2.652 3.694 1.00 10.00 O ATOM 5 CB SER A 1 -30.496 5.601 4.701 1.00 10.00 C ATOM 6 OG SER A 1 -31.760 6.236 4.562 1.00 10.00 O ATOM 0 H1 SER A 1 -31.592 4.068 2.068 1.00 10.00 H new ATOM 0 H2 SER A 1 -31.212 2.971 3.307 1.00 10.00 H new ATOM 0 H3 SER A 1 -32.216 4.301 3.630 1.00 10.00 H new ATOM 0 HA SER A 1 -29.961 5.461 2.620 1.00 10.00 H new ATOM 0 HB2 SER A 1 -30.497 4.952 5.577 1.00 10.00 H new ATOM 0 HB3 SER A 1 -29.717 6.347 4.858 1.00 10.00 H new ATOM 0 HG SER A 1 -31.954 6.758 5.368 1.00 10.00 H new ATOM 14 N THR A 2 -27.853 4.418 3.936 1.00 10.00 N ATOM 15 CA THR A 2 -26.657 3.570 4.197 1.00 10.00 C ATOM 16 C THR A 2 -25.441 4.465 4.440 1.00 10.00 C ATOM 17 O THR A 2 -24.721 4.811 3.525 1.00 10.00 O ATOM 18 CB THR A 2 -26.394 2.671 2.987 1.00 10.00 C ATOM 19 OG1 THR A 2 -25.259 1.856 3.243 1.00 10.00 O ATOM 20 CG2 THR A 2 -26.135 3.537 1.752 1.00 10.00 C ATOM 0 H THR A 2 -27.685 5.424 3.957 1.00 10.00 H new ATOM 0 HA THR A 2 -26.836 2.952 5.077 1.00 10.00 H new ATOM 0 HB THR A 2 -27.263 2.038 2.808 1.00 10.00 H new ATOM 0 HG1 THR A 2 -25.090 1.278 2.470 1.00 10.00 H new ATOM 0 HG21 THR A 2 -25.948 2.896 0.891 1.00 10.00 H new ATOM 0 HG22 THR A 2 -27.006 4.162 1.557 1.00 10.00 H new ATOM 0 HG23 THR A 2 -25.266 4.171 1.928 1.00 10.00 H new ATOM 28 N ASN A 3 -25.205 4.843 5.666 1.00 10.00 N ATOM 29 CA ASN A 3 -24.034 5.714 5.964 1.00 10.00 C ATOM 30 C ASN A 3 -23.231 5.114 7.122 1.00 10.00 C ATOM 31 O ASN A 3 -23.391 5.516 8.258 1.00 10.00 O ATOM 32 CB ASN A 3 -24.522 7.112 6.351 1.00 10.00 C ATOM 33 CG ASN A 3 -23.554 8.160 5.800 1.00 10.00 C ATOM 34 OD1 ASN A 3 -22.879 7.923 4.818 1.00 10.00 O ATOM 35 ND2 ASN A 3 -23.458 9.318 6.393 1.00 10.00 N ATOM 0 H ASN A 3 -25.772 4.586 6.474 1.00 10.00 H new ATOM 0 HA ASN A 3 -23.400 5.783 5.080 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -25.523 7.282 5.955 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -24.589 7.198 7.435 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -22.816 10.024 6.032 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -24.025 9.517 7.217 1.00 10.00 H new ATOM 42 N PRO A 4 -22.389 4.167 6.796 1.00 10.00 N ATOM 43 CA PRO A 4 -21.540 3.484 7.787 1.00 10.00 C ATOM 44 C PRO A 4 -20.344 4.363 8.163 1.00 10.00 C ATOM 45 O PRO A 4 -20.172 4.736 9.306 1.00 10.00 O ATOM 46 CB PRO A 4 -21.080 2.221 7.054 1.00 10.00 C ATOM 47 CG PRO A 4 -21.210 2.522 5.541 1.00 10.00 C ATOM 48 CD PRO A 4 -22.207 3.690 5.409 1.00 10.00 C ATOM 0 HA PRO A 4 -22.060 3.265 8.720 1.00 10.00 H new ATOM 0 HB2 PRO A 4 -20.051 1.974 7.314 1.00 10.00 H new ATOM 0 HB3 PRO A 4 -21.693 1.364 7.334 1.00 10.00 H new ATOM 0 HG2 PRO A 4 -20.243 2.788 5.114 1.00 10.00 H new ATOM 0 HG3 PRO A 4 -21.567 1.645 5.001 1.00 10.00 H new ATOM 0 HD2 PRO A 4 -21.816 4.477 4.765 1.00 10.00 H new ATOM 0 HD3 PRO A 4 -23.151 3.361 4.973 1.00 10.00 H new ATOM 56 N LYS A 5 -19.521 4.699 7.207 1.00 10.00 N ATOM 57 CA LYS A 5 -18.337 5.555 7.502 1.00 10.00 C ATOM 58 C LYS A 5 -17.340 5.480 6.333 1.00 10.00 C ATOM 59 O LYS A 5 -16.919 6.501 5.824 1.00 10.00 O ATOM 60 CB LYS A 5 -17.681 5.093 8.818 1.00 10.00 C ATOM 61 CG LYS A 5 -16.177 5.391 8.807 1.00 10.00 C ATOM 62 CD LYS A 5 -15.638 5.362 10.238 1.00 10.00 C ATOM 63 CE LYS A 5 -15.271 6.782 10.674 1.00 10.00 C ATOM 64 NZ LYS A 5 -15.353 6.884 12.159 1.00 10.00 N ATOM 0 H LYS A 5 -19.618 4.417 6.232 1.00 10.00 H new ATOM 0 HA LYS A 5 -18.651 6.592 7.619 1.00 10.00 H new ATOM 0 HB2 LYS A 5 -18.151 5.599 9.662 1.00 10.00 H new ATOM 0 HB3 LYS A 5 -17.844 4.024 8.956 1.00 10.00 H new ATOM 0 HG2 LYS A 5 -15.655 4.655 8.196 1.00 10.00 H new ATOM 0 HG3 LYS A 5 -15.993 6.367 8.358 1.00 10.00 H new ATOM 0 HD2 LYS A 5 -16.387 4.945 10.912 1.00 10.00 H new ATOM 0 HD3 LYS A 5 -14.763 4.715 10.295 1.00 10.00 H new ATOM 0 HE2 LYS A 5 -14.264 7.028 10.337 1.00 10.00 H new ATOM 0 HE3 LYS A 5 -15.947 7.502 10.212 1.00 10.00 H new ATOM 0 HZ1 LYS A 5 -15.103 7.849 12.455 1.00 10.00 H new ATOM 0 HZ2 LYS A 5 -16.322 6.666 12.469 1.00 10.00 H new ATOM 0 HZ3 LYS A 5 -14.691 6.208 12.590 1.00 10.00 H new ATOM 78 N PRO A 6 -16.990 4.279 5.936 1.00 10.00 N ATOM 79 CA PRO A 6 -16.044 4.064 4.826 1.00 10.00 C ATOM 80 C PRO A 6 -16.741 4.279 3.480 1.00 10.00 C ATOM 81 O PRO A 6 -17.925 4.042 3.338 1.00 10.00 O ATOM 82 CB PRO A 6 -15.618 2.604 4.992 1.00 10.00 C ATOM 83 CG PRO A 6 -16.737 1.914 5.805 1.00 10.00 C ATOM 84 CD PRO A 6 -17.495 3.031 6.547 1.00 10.00 C ATOM 0 HA PRO A 6 -15.200 4.753 4.844 1.00 10.00 H new ATOM 0 HB2 PRO A 6 -15.490 2.124 4.022 1.00 10.00 H new ATOM 0 HB3 PRO A 6 -14.662 2.535 5.511 1.00 10.00 H new ATOM 0 HG2 PRO A 6 -17.408 1.361 5.148 1.00 10.00 H new ATOM 0 HG3 PRO A 6 -16.317 1.196 6.510 1.00 10.00 H new ATOM 0 HD2 PRO A 6 -18.573 2.933 6.420 1.00 10.00 H new ATOM 0 HD3 PRO A 6 -17.297 3.003 7.618 1.00 10.00 H new ATOM 92 N GLN A 7 -16.016 4.725 2.491 1.00 10.00 N ATOM 93 CA GLN A 7 -16.637 4.953 1.156 1.00 10.00 C ATOM 94 C GLN A 7 -16.428 3.716 0.279 1.00 10.00 C ATOM 95 O GLN A 7 -17.146 3.492 -0.675 1.00 10.00 O ATOM 96 CB GLN A 7 -15.982 6.166 0.491 1.00 10.00 C ATOM 97 CG GLN A 7 -16.338 7.430 1.274 1.00 10.00 C ATOM 98 CD GLN A 7 -15.346 8.542 0.927 1.00 10.00 C ATOM 99 OE1 GLN A 7 -14.880 9.250 1.798 1.00 10.00 O ATOM 100 NE2 GLN A 7 -15.001 8.726 -0.318 1.00 10.00 N ATOM 0 H GLN A 7 -15.021 4.941 2.550 1.00 10.00 H new ATOM 0 HA GLN A 7 -17.705 5.136 1.277 1.00 10.00 H new ATOM 0 HB2 GLN A 7 -14.900 6.037 0.460 1.00 10.00 H new ATOM 0 HB3 GLN A 7 -16.322 6.256 -0.541 1.00 10.00 H new ATOM 0 HG2 GLN A 7 -17.353 7.746 1.033 1.00 10.00 H new ATOM 0 HG3 GLN A 7 -16.313 7.227 2.345 1.00 10.00 H new ATOM 0 HE21 GLN A 7 -15.392 8.132 -1.049 1.00 10.00 H new ATOM 0 HE22 GLN A 7 -14.340 9.464 -0.560 1.00 10.00 H new ATOM 109 N ARG A 8 -15.451 2.913 0.597 1.00 10.00 N ATOM 110 CA ARG A 8 -15.195 1.691 -0.217 1.00 10.00 C ATOM 111 C ARG A 8 -16.017 0.526 0.339 1.00 10.00 C ATOM 112 O ARG A 8 -16.261 0.435 1.526 1.00 10.00 O ATOM 113 CB ARG A 8 -13.706 1.342 -0.154 1.00 10.00 C ATOM 114 CG ARG A 8 -12.901 2.397 -0.915 1.00 10.00 C ATOM 115 CD ARG A 8 -11.644 2.753 -0.119 1.00 10.00 C ATOM 116 NE ARG A 8 -11.595 4.226 0.097 1.00 10.00 N ATOM 117 CZ ARG A 8 -11.590 5.036 -0.926 1.00 10.00 C ATOM 118 NH1 ARG A 8 -10.459 5.397 -1.467 1.00 10.00 N ATOM 119 NH2 ARG A 8 -12.717 5.483 -1.410 1.00 10.00 N ATOM 0 H ARG A 8 -14.818 3.050 1.385 1.00 10.00 H new ATOM 0 HA ARG A 8 -15.482 1.875 -1.252 1.00 10.00 H new ATOM 0 HB2 ARG A 8 -13.376 1.296 0.884 1.00 10.00 H new ATOM 0 HB3 ARG A 8 -13.534 0.356 -0.587 1.00 10.00 H new ATOM 0 HG2 ARG A 8 -12.626 2.019 -1.900 1.00 10.00 H new ATOM 0 HG3 ARG A 8 -13.508 3.288 -1.074 1.00 10.00 H new ATOM 0 HD2 ARG A 8 -11.648 2.234 0.839 1.00 10.00 H new ATOM 0 HD3 ARG A 8 -10.755 2.423 -0.656 1.00 10.00 H new ATOM 0 HE ARG A 8 -11.565 4.602 1.045 1.00 10.00 H new ATOM 0 HH11 ARG A 8 -9.578 5.046 -1.090 1.00 10.00 H new ATOM 0 HH12 ARG A 8 -10.455 6.030 -2.267 1.00 10.00 H new ATOM 0 HH21 ARG A 8 -13.601 5.199 -0.988 1.00 10.00 H new ATOM 0 HH22 ARG A 8 -12.713 6.116 -2.210 1.00 10.00 H new ATOM 133 N LYS A 9 -16.446 -0.367 -0.511 1.00 10.00 N ATOM 134 CA LYS A 9 -17.251 -1.526 -0.032 1.00 10.00 C ATOM 135 C LYS A 9 -17.634 -2.405 -1.225 1.00 10.00 C ATOM 136 O LYS A 9 -17.448 -3.605 -1.209 1.00 10.00 O ATOM 137 CB LYS A 9 -18.521 -1.016 0.654 1.00 10.00 C ATOM 138 CG LYS A 9 -19.228 -2.181 1.350 1.00 10.00 C ATOM 139 CD LYS A 9 -18.729 -2.295 2.792 1.00 10.00 C ATOM 140 CE LYS A 9 -19.093 -3.671 3.352 1.00 10.00 C ATOM 141 NZ LYS A 9 -20.573 -3.778 3.490 1.00 10.00 N ATOM 0 H LYS A 9 -16.274 -0.344 -1.516 1.00 10.00 H new ATOM 0 HA LYS A 9 -16.664 -2.109 0.678 1.00 10.00 H new ATOM 0 HB2 LYS A 9 -18.269 -0.243 1.380 1.00 10.00 H new ATOM 0 HB3 LYS A 9 -19.185 -0.560 -0.080 1.00 10.00 H new ATOM 0 HG2 LYS A 9 -20.307 -2.024 1.339 1.00 10.00 H new ATOM 0 HG3 LYS A 9 -19.035 -3.110 0.813 1.00 10.00 H new ATOM 0 HD2 LYS A 9 -17.649 -2.151 2.827 1.00 10.00 H new ATOM 0 HD3 LYS A 9 -19.175 -1.512 3.405 1.00 10.00 H new ATOM 0 HE2 LYS A 9 -18.722 -4.454 2.691 1.00 10.00 H new ATOM 0 HE3 LYS A 9 -18.616 -3.819 4.321 1.00 10.00 H new ATOM 0 HZ1 LYS A 9 -20.812 -4.656 3.994 1.00 10.00 H new ATOM 0 HZ2 LYS A 9 -20.932 -2.962 4.026 1.00 10.00 H new ATOM 0 HZ3 LYS A 9 -21.010 -3.791 2.546 1.00 10.00 H new ATOM 155 N THR A 10 -18.166 -1.815 -2.260 1.00 10.00 N ATOM 156 CA THR A 10 -18.560 -2.614 -3.454 1.00 10.00 C ATOM 157 C THR A 10 -17.352 -2.783 -4.376 1.00 10.00 C ATOM 158 O THR A 10 -16.698 -3.807 -4.379 1.00 10.00 O ATOM 159 CB THR A 10 -19.672 -1.884 -4.209 1.00 10.00 C ATOM 160 OG1 THR A 10 -19.713 -0.527 -3.791 1.00 10.00 O ATOM 161 CG2 THR A 10 -21.015 -2.553 -3.916 1.00 10.00 C ATOM 0 H THR A 10 -18.345 -0.813 -2.330 1.00 10.00 H new ATOM 0 HA THR A 10 -18.915 -3.594 -3.134 1.00 10.00 H new ATOM 0 HB THR A 10 -19.475 -1.928 -5.280 1.00 10.00 H new ATOM 0 HG1 THR A 10 -20.424 -0.057 -4.275 1.00 10.00 H new ATOM 0 HG21 THR A 10 -21.806 -2.032 -4.455 1.00 10.00 H new ATOM 0 HG22 THR A 10 -20.981 -3.594 -4.239 1.00 10.00 H new ATOM 0 HG23 THR A 10 -21.216 -2.511 -2.846 1.00 10.00 H new ATOM 169 N LYS A 11 -17.058 -1.783 -5.162 1.00 10.00 N ATOM 170 CA LYS A 11 -15.897 -1.873 -6.093 1.00 10.00 C ATOM 171 C LYS A 11 -14.713 -2.534 -5.383 1.00 10.00 C ATOM 172 O LYS A 11 -14.238 -3.576 -5.788 1.00 10.00 O ATOM 173 CB LYS A 11 -15.498 -0.466 -6.545 1.00 10.00 C ATOM 174 CG LYS A 11 -16.083 -0.191 -7.931 1.00 10.00 C ATOM 175 CD LYS A 11 -17.574 -0.531 -7.934 1.00 10.00 C ATOM 176 CE LYS A 11 -18.290 0.318 -8.986 1.00 10.00 C ATOM 177 NZ LYS A 11 -19.038 1.417 -8.312 1.00 10.00 N ATOM 0 H LYS A 11 -17.574 -0.904 -5.199 1.00 10.00 H new ATOM 0 HA LYS A 11 -16.176 -2.472 -6.960 1.00 10.00 H new ATOM 0 HB2 LYS A 11 -15.862 0.274 -5.832 1.00 10.00 H new ATOM 0 HB3 LYS A 11 -14.412 -0.375 -6.572 1.00 10.00 H new ATOM 0 HG2 LYS A 11 -15.938 0.856 -8.197 1.00 10.00 H new ATOM 0 HG3 LYS A 11 -15.562 -0.786 -8.681 1.00 10.00 H new ATOM 0 HD2 LYS A 11 -17.716 -1.590 -8.149 1.00 10.00 H new ATOM 0 HD3 LYS A 11 -18.002 -0.345 -6.949 1.00 10.00 H new ATOM 0 HE2 LYS A 11 -17.567 0.733 -9.688 1.00 10.00 H new ATOM 0 HE3 LYS A 11 -18.975 -0.302 -9.564 1.00 10.00 H new ATOM 0 HZ1 LYS A 11 -19.525 1.995 -9.027 1.00 10.00 H new ATOM 0 HZ2 LYS A 11 -19.738 1.011 -7.659 1.00 10.00 H new ATOM 0 HZ3 LYS A 11 -18.373 2.013 -7.779 1.00 10.00 H new ATOM 191 N ARG A 12 -14.229 -1.936 -4.329 1.00 10.00 N ATOM 192 CA ARG A 12 -13.075 -2.533 -3.600 1.00 10.00 C ATOM 193 C ARG A 12 -11.855 -2.570 -4.523 1.00 10.00 C ATOM 194 O ARG A 12 -11.888 -2.068 -5.630 1.00 10.00 O ATOM 195 CB ARG A 12 -13.428 -3.958 -3.164 1.00 10.00 C ATOM 196 CG ARG A 12 -13.241 -4.090 -1.651 1.00 10.00 C ATOM 197 CD ARG A 12 -13.906 -5.380 -1.163 1.00 10.00 C ATOM 198 NE ARG A 12 -13.503 -5.644 0.247 1.00 10.00 N ATOM 199 CZ ARG A 12 -13.685 -6.827 0.767 1.00 10.00 C ATOM 200 NH1 ARG A 12 -12.875 -7.804 0.465 1.00 10.00 N ATOM 201 NH2 ARG A 12 -14.678 -7.033 1.588 1.00 10.00 N ATOM 0 H ARG A 12 -14.582 -1.061 -3.942 1.00 10.00 H new ATOM 0 HA ARG A 12 -12.849 -1.930 -2.721 1.00 10.00 H new ATOM 0 HB2 ARG A 12 -14.458 -4.188 -3.435 1.00 10.00 H new ATOM 0 HB3 ARG A 12 -12.794 -4.676 -3.684 1.00 10.00 H new ATOM 0 HG2 ARG A 12 -12.179 -4.101 -1.405 1.00 10.00 H new ATOM 0 HG3 ARG A 12 -13.677 -3.229 -1.144 1.00 10.00 H new ATOM 0 HD2 ARG A 12 -14.990 -5.291 -1.232 1.00 10.00 H new ATOM 0 HD3 ARG A 12 -13.613 -6.216 -1.799 1.00 10.00 H new ATOM 0 HE ARG A 12 -13.085 -4.900 0.806 1.00 10.00 H new ATOM 0 HH11 ARG A 12 -12.099 -7.643 -0.178 1.00 10.00 H new ATOM 0 HH12 ARG A 12 -13.017 -8.729 0.872 1.00 10.00 H new ATOM 0 HH21 ARG A 12 -15.312 -6.269 1.823 1.00 10.00 H new ATOM 0 HH22 ARG A 12 -14.820 -7.958 1.994 1.00 10.00 H new ATOM 215 N ASN A 13 -10.780 -3.159 -4.079 1.00 10.00 N ATOM 216 CA ASN A 13 -9.559 -3.227 -4.931 1.00 10.00 C ATOM 217 C ASN A 13 -9.952 -3.630 -6.355 1.00 10.00 C ATOM 218 O ASN A 13 -11.072 -4.027 -6.610 1.00 10.00 O ATOM 219 CB ASN A 13 -8.595 -4.266 -4.355 1.00 10.00 C ATOM 220 CG ASN A 13 -8.179 -3.848 -2.943 1.00 10.00 C ATOM 221 OD1 ASN A 13 -8.088 -2.674 -2.646 1.00 10.00 O ATOM 222 ND2 ASN A 13 -7.923 -4.768 -2.053 1.00 10.00 N ATOM 0 H ASN A 13 -10.694 -3.597 -3.162 1.00 10.00 H new ATOM 0 HA ASN A 13 -9.074 -2.251 -4.951 1.00 10.00 H new ATOM 0 HB2 ASN A 13 -9.072 -5.246 -4.330 1.00 10.00 H new ATOM 0 HB3 ASN A 13 -7.716 -4.355 -4.993 1.00 10.00 H new ATOM 0 HD21 ASN A 13 -7.647 -4.501 -1.108 1.00 10.00 H new ATOM 0 HD22 ASN A 13 -7.999 -5.754 -2.302 1.00 10.00 H new ATOM 229 N THR A 14 -9.041 -3.531 -7.285 1.00 10.00 N ATOM 230 CA THR A 14 -9.368 -3.909 -8.689 1.00 10.00 C ATOM 231 C THR A 14 -8.101 -3.855 -9.547 1.00 10.00 C ATOM 232 O THR A 14 -7.895 -4.678 -10.416 1.00 10.00 O ATOM 233 CB THR A 14 -10.406 -2.933 -9.250 1.00 10.00 C ATOM 234 OG1 THR A 14 -10.646 -1.903 -8.302 1.00 10.00 O ATOM 235 CG2 THR A 14 -11.709 -3.680 -9.537 1.00 10.00 C ATOM 0 H THR A 14 -8.086 -3.205 -7.133 1.00 10.00 H new ATOM 0 HA THR A 14 -9.771 -4.921 -8.706 1.00 10.00 H new ATOM 0 HB THR A 14 -10.031 -2.495 -10.175 1.00 10.00 H new ATOM 0 HG1 THR A 14 -11.309 -1.277 -8.660 1.00 10.00 H new ATOM 0 HG21 THR A 14 -12.447 -2.984 -9.936 1.00 10.00 H new ATOM 0 HG22 THR A 14 -11.523 -4.469 -10.265 1.00 10.00 H new ATOM 0 HG23 THR A 14 -12.087 -4.120 -8.614 1.00 10.00 H new ATOM 243 N ASN A 15 -7.252 -2.891 -9.315 1.00 10.00 N ATOM 244 CA ASN A 15 -6.004 -2.791 -10.124 1.00 10.00 C ATOM 245 C ASN A 15 -4.785 -2.915 -9.206 1.00 10.00 C ATOM 246 O ASN A 15 -4.829 -2.557 -8.046 1.00 10.00 O ATOM 247 CB ASN A 15 -5.967 -1.438 -10.840 1.00 10.00 C ATOM 248 CG ASN A 15 -6.542 -0.358 -9.922 1.00 10.00 C ATOM 249 OD1 ASN A 15 -7.711 -0.037 -10.000 1.00 10.00 O ATOM 250 ND2 ASN A 15 -5.763 0.221 -9.049 1.00 10.00 N ATOM 0 H ASN A 15 -7.368 -2.170 -8.602 1.00 10.00 H new ATOM 0 HA ASN A 15 -5.986 -3.594 -10.861 1.00 10.00 H new ATOM 0 HB2 ASN A 15 -4.942 -1.188 -11.115 1.00 10.00 H new ATOM 0 HB3 ASN A 15 -6.542 -1.488 -11.765 1.00 10.00 H new ATOM 0 HD21 ASN A 15 -6.136 0.943 -8.432 1.00 10.00 H new ATOM 0 HD22 ASN A 15 -4.781 -0.049 -8.983 1.00 10.00 H new ATOM 257 N ARG A 16 -3.696 -3.420 -9.719 1.00 10.00 N ATOM 258 CA ARG A 16 -2.481 -3.572 -8.904 1.00 10.00 C ATOM 259 C ARG A 16 -1.765 -2.228 -8.809 1.00 10.00 C ATOM 260 O ARG A 16 -2.226 -1.232 -9.327 1.00 10.00 O ATOM 261 CB ARG A 16 -1.580 -4.589 -9.592 1.00 10.00 C ATOM 262 CG ARG A 16 -1.594 -5.896 -8.803 1.00 10.00 C ATOM 263 CD ARG A 16 -0.175 -6.235 -8.343 1.00 10.00 C ATOM 264 NE ARG A 16 -0.022 -7.714 -8.257 1.00 10.00 N ATOM 265 CZ ARG A 16 -0.692 -8.390 -7.364 1.00 10.00 C ATOM 266 NH1 ARG A 16 -1.993 -8.466 -7.444 1.00 10.00 N ATOM 267 NH2 ARG A 16 -0.063 -8.989 -6.391 1.00 10.00 N ATOM 0 H ARG A 16 -3.606 -3.735 -10.685 1.00 10.00 H new ATOM 0 HA ARG A 16 -2.731 -3.909 -7.898 1.00 10.00 H new ATOM 0 HB2 ARG A 16 -1.923 -4.764 -10.612 1.00 10.00 H new ATOM 0 HB3 ARG A 16 -0.563 -4.203 -9.659 1.00 10.00 H new ATOM 0 HG2 ARG A 16 -2.254 -5.804 -7.941 1.00 10.00 H new ATOM 0 HG3 ARG A 16 -1.988 -6.702 -9.422 1.00 10.00 H new ATOM 0 HD2 ARG A 16 0.553 -5.823 -9.041 1.00 10.00 H new ATOM 0 HD3 ARG A 16 0.022 -5.781 -7.372 1.00 10.00 H new ATOM 0 HE ARG A 16 0.607 -8.199 -8.897 1.00 10.00 H new ATOM 0 HH11 ARG A 16 -2.485 -7.997 -8.204 1.00 10.00 H new ATOM 0 HH12 ARG A 16 -2.517 -8.994 -6.746 1.00 10.00 H new ATOM 0 HH21 ARG A 16 0.953 -8.929 -6.328 1.00 10.00 H new ATOM 0 HH22 ARG A 16 -0.587 -9.517 -5.693 1.00 10.00 H new ATOM 281 N ARG A 17 -0.649 -2.226 -8.132 1.00 10.00 N ATOM 282 CA ARG A 17 0.181 -0.989 -7.925 1.00 10.00 C ATOM 283 C ARG A 17 0.317 -0.717 -6.420 1.00 10.00 C ATOM 284 O ARG A 17 1.406 -0.459 -5.947 1.00 10.00 O ATOM 285 CB ARG A 17 -0.422 0.238 -8.622 1.00 10.00 C ATOM 286 CG ARG A 17 0.485 1.449 -8.392 1.00 10.00 C ATOM 287 CD ARG A 17 1.853 1.194 -9.029 1.00 10.00 C ATOM 288 NE ARG A 17 1.692 1.036 -10.502 1.00 10.00 N ATOM 289 CZ ARG A 17 2.595 0.394 -11.192 1.00 10.00 C ATOM 290 NH1 ARG A 17 3.857 0.693 -11.052 1.00 10.00 N ATOM 291 NH2 ARG A 17 2.234 -0.547 -12.021 1.00 10.00 N ATOM 0 H ARG A 17 -0.259 -3.061 -7.695 1.00 10.00 H new ATOM 0 HA ARG A 17 1.161 -1.165 -8.369 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -0.529 0.047 -9.690 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -1.420 0.438 -8.232 1.00 10.00 H new ATOM 0 HG2 ARG A 17 0.033 2.342 -8.823 1.00 10.00 H new ATOM 0 HG3 ARG A 17 0.599 1.633 -7.324 1.00 10.00 H new ATOM 0 HD2 ARG A 17 2.527 2.023 -8.813 1.00 10.00 H new ATOM 0 HD3 ARG A 17 2.303 0.297 -8.603 1.00 10.00 H new ATOM 0 HE ARG A 17 0.876 1.430 -10.971 1.00 10.00 H new ATOM 0 HH11 ARG A 17 4.138 1.428 -10.403 1.00 10.00 H new ATOM 0 HH12 ARG A 17 4.563 0.191 -11.591 1.00 10.00 H new ATOM 0 HH21 ARG A 17 1.247 -0.780 -12.129 1.00 10.00 H new ATOM 0 HH22 ARG A 17 2.939 -1.049 -12.561 1.00 10.00 H new ATOM 305 N PRO A 18 -0.779 -0.807 -5.697 1.00 10.00 N ATOM 306 CA PRO A 18 -0.776 -0.600 -4.240 1.00 10.00 C ATOM 307 C PRO A 18 -0.350 -1.886 -3.573 1.00 10.00 C ATOM 308 O PRO A 18 0.156 -1.922 -2.469 1.00 10.00 O ATOM 309 CB PRO A 18 -2.230 -0.305 -3.914 1.00 10.00 C ATOM 310 CG PRO A 18 -3.073 -0.910 -5.060 1.00 10.00 C ATOM 311 CD PRO A 18 -2.116 -1.125 -6.245 1.00 10.00 C ATOM 0 HA PRO A 18 -0.104 0.192 -3.909 1.00 10.00 H new ATOM 0 HB2 PRO A 18 -2.508 -0.743 -2.956 1.00 10.00 H new ATOM 0 HB3 PRO A 18 -2.399 0.769 -3.835 1.00 10.00 H new ATOM 0 HG2 PRO A 18 -3.526 -1.852 -4.752 1.00 10.00 H new ATOM 0 HG3 PRO A 18 -3.888 -0.241 -5.337 1.00 10.00 H new ATOM 0 HD2 PRO A 18 -2.162 -2.150 -6.612 1.00 10.00 H new ATOM 0 HD3 PRO A 18 -2.368 -0.475 -7.083 1.00 10.00 H new ATOM 319 N GLN A 19 -0.575 -2.938 -4.273 1.00 10.00 N ATOM 320 CA GLN A 19 -0.235 -4.296 -3.792 1.00 10.00 C ATOM 321 C GLN A 19 1.193 -4.636 -4.133 1.00 10.00 C ATOM 322 O GLN A 19 1.536 -5.727 -4.543 1.00 10.00 O ATOM 323 CB GLN A 19 -1.121 -5.247 -4.496 1.00 10.00 C ATOM 324 CG GLN A 19 -2.185 -5.755 -3.538 1.00 10.00 C ATOM 325 CD GLN A 19 -3.568 -5.579 -4.165 1.00 10.00 C ATOM 326 OE1 GLN A 19 -4.149 -6.522 -4.662 1.00 10.00 O ATOM 327 NE2 GLN A 19 -4.123 -4.398 -4.160 1.00 10.00 N ATOM 0 H GLN A 19 -0.999 -2.919 -5.200 1.00 10.00 H new ATOM 0 HA GLN A 19 -0.360 -4.347 -2.710 1.00 10.00 H new ATOM 0 HB2 GLN A 19 -1.590 -4.759 -5.351 1.00 10.00 H new ATOM 0 HB3 GLN A 19 -0.539 -6.082 -4.885 1.00 10.00 H new ATOM 0 HG2 GLN A 19 -2.010 -6.806 -3.309 1.00 10.00 H new ATOM 0 HG3 GLN A 19 -2.130 -5.210 -2.596 1.00 10.00 H new ATOM 0 HE21 GLN A 19 -3.634 -3.606 -3.742 1.00 10.00 H new ATOM 0 HE22 GLN A 19 -5.046 -4.266 -4.574 1.00 10.00 H new ATOM 336 N ASP A 20 1.992 -3.687 -3.959 1.00 10.00 N ATOM 337 CA ASP A 20 3.439 -3.818 -4.240 1.00 10.00 C ATOM 338 C ASP A 20 4.186 -2.814 -3.410 1.00 10.00 C ATOM 339 O ASP A 20 5.231 -3.095 -2.857 1.00 10.00 O ATOM 340 CB ASP A 20 3.693 -3.490 -5.696 1.00 10.00 C ATOM 341 CG ASP A 20 5.190 -3.283 -5.945 1.00 10.00 C ATOM 342 OD1 ASP A 20 5.896 -4.273 -6.045 1.00 10.00 O ATOM 343 OD2 ASP A 20 5.604 -2.139 -6.032 1.00 10.00 O ATOM 0 H ASP A 20 1.714 -2.767 -3.617 1.00 10.00 H new ATOM 0 HA ASP A 20 3.765 -4.833 -4.012 1.00 10.00 H new ATOM 0 HB2 ASP A 20 3.321 -4.297 -6.327 1.00 10.00 H new ATOM 0 HB3 ASP A 20 3.144 -2.590 -5.973 1.00 10.00 H new ATOM 348 N VAL A 21 3.681 -1.623 -3.344 1.00 10.00 N ATOM 349 CA VAL A 21 4.406 -0.612 -2.577 1.00 10.00 C ATOM 350 C VAL A 21 4.185 -0.833 -1.090 1.00 10.00 C ATOM 351 O VAL A 21 4.695 -0.112 -0.255 1.00 10.00 O ATOM 352 CB VAL A 21 3.973 0.795 -2.988 1.00 10.00 C ATOM 353 CG1 VAL A 21 4.976 1.815 -2.445 1.00 10.00 C ATOM 354 CG2 VAL A 21 3.928 0.887 -4.515 1.00 10.00 C ATOM 0 H VAL A 21 2.812 -1.317 -3.783 1.00 10.00 H new ATOM 0 HA VAL A 21 5.471 -0.708 -2.790 1.00 10.00 H new ATOM 0 HB VAL A 21 2.984 1.006 -2.581 1.00 10.00 H new ATOM 0 HG11 VAL A 21 4.668 2.819 -2.737 1.00 10.00 H new ATOM 0 HG12 VAL A 21 5.010 1.748 -1.358 1.00 10.00 H new ATOM 0 HG13 VAL A 21 5.965 1.605 -2.853 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.619 1.890 -4.810 1.00 10.00 H new ATOM 0 HG22 VAL A 21 4.917 0.678 -4.921 1.00 10.00 H new ATOM 0 HG23 VAL A 21 3.215 0.159 -4.903 1.00 10.00 H new ATOM 364 N LYS A 22 3.467 -1.854 -0.755 1.00 10.00 N ATOM 365 CA LYS A 22 3.243 -2.180 0.647 1.00 10.00 C ATOM 366 C LYS A 22 4.172 -3.339 0.979 1.00 10.00 C ATOM 367 O LYS A 22 4.105 -3.946 2.026 1.00 10.00 O ATOM 368 CB LYS A 22 1.813 -2.630 0.794 1.00 10.00 C ATOM 369 CG LYS A 22 1.590 -3.687 -0.265 1.00 10.00 C ATOM 370 CD LYS A 22 0.624 -4.744 0.244 1.00 10.00 C ATOM 371 CE LYS A 22 -0.620 -4.071 0.823 1.00 10.00 C ATOM 372 NZ LYS A 22 -1.786 -4.990 0.693 1.00 10.00 N ATOM 0 H LYS A 22 3.019 -2.486 -1.418 1.00 10.00 H new ATOM 0 HA LYS A 22 3.431 -1.331 1.304 1.00 10.00 H new ATOM 0 HB2 LYS A 22 1.633 -3.034 1.790 1.00 10.00 H new ATOM 0 HB3 LYS A 22 1.126 -1.794 0.660 1.00 10.00 H new ATOM 0 HG2 LYS A 22 1.194 -3.227 -1.170 1.00 10.00 H new ATOM 0 HG3 LYS A 22 2.540 -4.150 -0.532 1.00 10.00 H new ATOM 0 HD2 LYS A 22 0.342 -5.414 -0.568 1.00 10.00 H new ATOM 0 HD3 LYS A 22 1.107 -5.354 1.007 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -0.456 -3.819 1.871 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -0.819 -3.137 0.298 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -2.633 -4.533 1.087 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -1.945 -5.209 -0.311 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -1.594 -5.870 1.213 1.00 10.00 H new ATOM 386 N PHE A 23 5.026 -3.656 0.051 1.00 10.00 N ATOM 387 CA PHE A 23 5.970 -4.764 0.220 1.00 10.00 C ATOM 388 C PHE A 23 5.216 -5.915 0.827 1.00 10.00 C ATOM 389 O PHE A 23 5.375 -6.287 1.968 1.00 10.00 O ATOM 390 CB PHE A 23 7.105 -4.247 1.012 1.00 10.00 C ATOM 391 CG PHE A 23 7.586 -3.070 0.217 1.00 10.00 C ATOM 392 CD1 PHE A 23 6.918 -1.848 0.330 1.00 10.00 C ATOM 393 CD2 PHE A 23 8.616 -3.225 -0.711 1.00 10.00 C ATOM 394 CE1 PHE A 23 7.291 -0.772 -0.472 1.00 10.00 C ATOM 395 CE2 PHE A 23 8.986 -2.154 -1.525 1.00 10.00 C ATOM 396 CZ PHE A 23 8.326 -0.923 -1.406 1.00 10.00 C ATOM 0 H PHE A 23 5.102 -3.170 -0.843 1.00 10.00 H new ATOM 0 HA PHE A 23 6.395 -5.147 -0.708 1.00 10.00 H new ATOM 0 HB2 PHE A 23 6.793 -3.953 2.014 1.00 10.00 H new ATOM 0 HB3 PHE A 23 7.887 -4.998 1.129 1.00 10.00 H new ATOM 0 HD1 PHE A 23 6.112 -1.738 1.040 1.00 10.00 H new ATOM 0 HD2 PHE A 23 9.126 -4.173 -0.799 1.00 10.00 H new ATOM 0 HE1 PHE A 23 6.784 0.177 -0.375 1.00 10.00 H new ATOM 0 HE2 PHE A 23 9.781 -2.273 -2.247 1.00 10.00 H new ATOM 0 HZ PHE A 23 8.614 -0.092 -2.033 1.00 10.00 H new ATOM 406 N PRO A 24 4.362 -6.387 -0.023 1.00 10.00 N ATOM 407 CA PRO A 24 3.421 -7.468 0.254 1.00 10.00 C ATOM 408 C PRO A 24 4.141 -8.819 0.257 1.00 10.00 C ATOM 409 O PRO A 24 5.139 -9.002 -0.411 1.00 10.00 O ATOM 410 CB PRO A 24 2.438 -7.351 -0.916 1.00 10.00 C ATOM 411 CG PRO A 24 3.178 -6.643 -2.064 1.00 10.00 C ATOM 412 CD PRO A 24 4.300 -5.856 -1.402 1.00 10.00 C ATOM 0 HA PRO A 24 2.936 -7.401 1.228 1.00 10.00 H new ATOM 0 HB2 PRO A 24 2.095 -8.337 -1.230 1.00 10.00 H new ATOM 0 HB3 PRO A 24 1.555 -6.785 -0.621 1.00 10.00 H new ATOM 0 HG2 PRO A 24 3.574 -7.364 -2.779 1.00 10.00 H new ATOM 0 HG3 PRO A 24 2.508 -5.983 -2.615 1.00 10.00 H new ATOM 0 HD2 PRO A 24 5.246 -5.998 -1.925 1.00 10.00 H new ATOM 0 HD3 PRO A 24 4.091 -4.786 -1.406 1.00 10.00 H new ATOM 420 N GLY A 25 3.651 -9.765 1.013 1.00 10.00 N ATOM 421 CA GLY A 25 4.321 -11.096 1.062 1.00 10.00 C ATOM 422 C GLY A 25 5.778 -10.899 1.480 1.00 10.00 C ATOM 423 O GLY A 25 6.690 -11.089 0.700 1.00 10.00 O ATOM 0 H GLY A 25 2.819 -9.674 1.596 1.00 10.00 H new ATOM 0 HA2 GLY A 25 3.811 -11.750 1.769 1.00 10.00 H new ATOM 0 HA3 GLY A 25 4.270 -11.580 0.087 1.00 10.00 H new ATOM 427 N GLY A 26 6.003 -10.505 2.704 1.00 10.00 N ATOM 428 CA GLY A 26 7.400 -10.278 3.169 1.00 10.00 C ATOM 429 C GLY A 26 7.715 -8.784 3.078 1.00 10.00 C ATOM 430 O GLY A 26 8.520 -8.356 2.275 1.00 10.00 O ATOM 0 H GLY A 26 5.280 -10.331 3.402 1.00 10.00 H new ATOM 0 HA2 GLY A 26 7.517 -10.626 4.195 1.00 10.00 H new ATOM 0 HA3 GLY A 26 8.099 -10.849 2.557 1.00 10.00 H new ATOM 434 N GLY A 27 7.074 -7.986 3.889 1.00 10.00 N ATOM 435 CA GLY A 27 7.304 -6.537 3.859 1.00 10.00 C ATOM 436 C GLY A 27 6.169 -5.892 4.639 1.00 10.00 C ATOM 437 O GLY A 27 5.075 -5.730 4.146 1.00 10.00 O ATOM 0 H GLY A 27 6.390 -8.296 4.580 1.00 10.00 H new ATOM 0 HA2 GLY A 27 8.268 -6.290 4.304 1.00 10.00 H new ATOM 0 HA3 GLY A 27 7.324 -6.171 2.833 1.00 10.00 H new ATOM 441 N GLN A 28 6.414 -5.528 5.857 1.00 10.00 N ATOM 442 CA GLN A 28 5.362 -4.895 6.680 1.00 10.00 C ATOM 443 C GLN A 28 4.670 -3.768 5.893 1.00 10.00 C ATOM 444 O GLN A 28 3.665 -3.240 6.320 1.00 10.00 O ATOM 445 CB GLN A 28 6.018 -4.321 7.930 1.00 10.00 C ATOM 446 CG GLN A 28 7.061 -5.300 8.477 1.00 10.00 C ATOM 447 CD GLN A 28 6.857 -5.475 9.983 1.00 10.00 C ATOM 448 OE1 GLN A 28 6.738 -6.583 10.466 1.00 10.00 O ATOM 449 NE2 GLN A 28 6.811 -4.420 10.750 1.00 10.00 N ATOM 0 H GLN A 28 7.313 -5.644 6.325 1.00 10.00 H new ATOM 0 HA GLN A 28 4.609 -5.635 6.950 1.00 10.00 H new ATOM 0 HB2 GLN A 28 6.491 -3.367 7.696 1.00 10.00 H new ATOM 0 HB3 GLN A 28 5.261 -4.123 8.689 1.00 10.00 H new ATOM 0 HG2 GLN A 28 6.971 -6.262 7.973 1.00 10.00 H new ATOM 0 HG3 GLN A 28 8.065 -4.927 8.276 1.00 10.00 H new ATOM 0 HE21 GLN A 28 6.911 -3.490 10.344 1.00 10.00 H new ATOM 0 HE22 GLN A 28 6.675 -4.526 11.755 1.00 10.00 H new ATOM 458 N ILE A 29 5.209 -3.393 4.755 1.00 10.00 N ATOM 459 CA ILE A 29 4.610 -2.296 3.925 1.00 10.00 C ATOM 460 C ILE A 29 5.023 -0.947 4.495 1.00 10.00 C ATOM 461 O ILE A 29 4.761 0.089 3.917 1.00 10.00 O ATOM 462 CB ILE A 29 3.065 -2.394 3.854 1.00 10.00 C ATOM 463 CG1 ILE A 29 2.409 -1.490 4.911 1.00 10.00 C ATOM 464 CG2 ILE A 29 2.598 -3.836 4.070 1.00 10.00 C ATOM 465 CD1 ILE A 29 2.119 -0.119 4.297 1.00 10.00 C ATOM 0 H ILE A 29 6.053 -3.808 4.360 1.00 10.00 H new ATOM 0 HA ILE A 29 4.986 -2.402 2.908 1.00 10.00 H new ATOM 0 HB ILE A 29 2.763 -2.063 2.860 1.00 10.00 H new ATOM 0 HG12 ILE A 29 1.485 -1.943 5.270 1.00 10.00 H new ATOM 0 HG13 ILE A 29 3.067 -1.383 5.773 1.00 10.00 H new ATOM 0 HG21 ILE A 29 1.510 -3.878 4.016 1.00 10.00 H new ATOM 0 HG22 ILE A 29 3.025 -4.476 3.298 1.00 10.00 H new ATOM 0 HG23 ILE A 29 2.926 -4.182 5.050 1.00 10.00 H new ATOM 0 HD11 ILE A 29 1.654 0.523 5.045 1.00 10.00 H new ATOM 0 HD12 ILE A 29 3.052 0.333 3.960 1.00 10.00 H new ATOM 0 HD13 ILE A 29 1.445 -0.236 3.449 1.00 10.00 H new ATOM 477 N VAL A 30 5.668 -0.946 5.617 1.00 10.00 N ATOM 478 CA VAL A 30 6.092 0.338 6.203 1.00 10.00 C ATOM 479 C VAL A 30 7.601 0.477 6.042 1.00 10.00 C ATOM 480 O VAL A 30 8.226 1.310 6.669 1.00 10.00 O ATOM 481 CB VAL A 30 5.735 0.358 7.685 1.00 10.00 C ATOM 482 CG1 VAL A 30 6.166 1.692 8.300 1.00 10.00 C ATOM 483 CG2 VAL A 30 4.224 0.185 7.848 1.00 10.00 C ATOM 0 H VAL A 30 5.919 -1.778 6.152 1.00 10.00 H new ATOM 0 HA VAL A 30 5.588 1.163 5.699 1.00 10.00 H new ATOM 0 HB VAL A 30 6.251 -0.457 8.192 1.00 10.00 H new ATOM 0 HG11 VAL A 30 5.910 1.704 9.359 1.00 10.00 H new ATOM 0 HG12 VAL A 30 7.243 1.814 8.186 1.00 10.00 H new ATOM 0 HG13 VAL A 30 5.652 2.509 7.793 1.00 10.00 H new ATOM 0 HG21 VAL A 30 3.968 0.199 8.907 1.00 10.00 H new ATOM 0 HG22 VAL A 30 3.708 0.999 7.339 1.00 10.00 H new ATOM 0 HG23 VAL A 30 3.918 -0.767 7.414 1.00 10.00 H new ATOM 493 N GLY A 31 8.199 -0.333 5.211 1.00 10.00 N ATOM 494 CA GLY A 31 9.670 -0.226 5.035 1.00 10.00 C ATOM 495 C GLY A 31 10.064 -0.186 3.565 1.00 10.00 C ATOM 496 O GLY A 31 11.100 0.345 3.222 1.00 10.00 O ATOM 0 H GLY A 31 7.738 -1.053 4.655 1.00 10.00 H new ATOM 0 HA2 GLY A 31 10.031 0.674 5.532 1.00 10.00 H new ATOM 0 HA3 GLY A 31 10.156 -1.073 5.518 1.00 10.00 H new ATOM 500 N GLY A 32 9.278 -0.721 2.682 1.00 10.00 N ATOM 501 CA GLY A 32 9.699 -0.656 1.257 1.00 10.00 C ATOM 502 C GLY A 32 9.338 0.698 0.680 1.00 10.00 C ATOM 503 O GLY A 32 9.988 1.201 -0.212 1.00 10.00 O ATOM 0 H GLY A 32 8.390 -1.187 2.871 1.00 10.00 H new ATOM 0 HA2 GLY A 32 10.773 -0.822 1.177 1.00 10.00 H new ATOM 0 HA3 GLY A 32 9.211 -1.447 0.687 1.00 10.00 H new ATOM 507 N VAL A 33 8.363 1.324 1.247 1.00 10.00 N ATOM 508 CA VAL A 33 8.012 2.701 0.809 1.00 10.00 C ATOM 509 C VAL A 33 9.105 3.609 1.371 1.00 10.00 C ATOM 510 O VAL A 33 9.232 4.772 1.043 1.00 10.00 O ATOM 511 CB VAL A 33 6.655 3.092 1.395 1.00 10.00 C ATOM 512 CG1 VAL A 33 6.480 4.610 1.317 1.00 10.00 C ATOM 513 CG2 VAL A 33 5.537 2.409 0.603 1.00 10.00 C ATOM 0 H VAL A 33 7.787 0.946 1.999 1.00 10.00 H new ATOM 0 HA VAL A 33 7.946 2.780 -0.276 1.00 10.00 H new ATOM 0 HB VAL A 33 6.608 2.774 2.437 1.00 10.00 H new ATOM 0 HG11 VAL A 33 5.512 4.887 1.735 1.00 10.00 H new ATOM 0 HG12 VAL A 33 7.273 5.097 1.884 1.00 10.00 H new ATOM 0 HG13 VAL A 33 6.530 4.929 0.276 1.00 10.00 H new ATOM 0 HG21 VAL A 33 4.571 2.689 1.022 1.00 10.00 H new ATOM 0 HG22 VAL A 33 5.585 2.724 -0.439 1.00 10.00 H new ATOM 0 HG23 VAL A 33 5.658 1.327 0.661 1.00 10.00 H new ATOM 523 N TYR A 34 9.887 3.026 2.228 1.00 10.00 N ATOM 524 CA TYR A 34 11.015 3.695 2.904 1.00 10.00 C ATOM 525 C TYR A 34 12.298 3.198 2.242 1.00 10.00 C ATOM 526 O TYR A 34 13.363 3.766 2.385 1.00 10.00 O ATOM 527 CB TYR A 34 10.920 3.283 4.372 1.00 10.00 C ATOM 528 CG TYR A 34 9.486 3.520 4.770 1.00 10.00 C ATOM 529 CD1 TYR A 34 8.499 2.597 4.404 1.00 10.00 C ATOM 530 CD2 TYR A 34 9.131 4.695 5.426 1.00 10.00 C ATOM 531 CE1 TYR A 34 7.164 2.847 4.694 1.00 10.00 C ATOM 532 CE2 TYR A 34 7.792 4.943 5.731 1.00 10.00 C ATOM 533 CZ TYR A 34 6.804 4.021 5.363 1.00 10.00 C ATOM 534 OH TYR A 34 5.479 4.274 5.654 1.00 10.00 O ATOM 0 H TYR A 34 9.776 2.049 2.500 1.00 10.00 H new ATOM 0 HA TYR A 34 11.001 4.783 2.832 1.00 10.00 H new ATOM 0 HB2 TYR A 34 11.195 2.236 4.504 1.00 10.00 H new ATOM 0 HB3 TYR A 34 11.600 3.871 4.989 1.00 10.00 H new ATOM 0 HD1 TYR A 34 8.777 1.687 3.894 1.00 10.00 H new ATOM 0 HD2 TYR A 34 9.890 5.413 5.698 1.00 10.00 H new ATOM 0 HE1 TYR A 34 6.405 2.136 4.403 1.00 10.00 H new ATOM 0 HE2 TYR A 34 7.517 5.848 6.252 1.00 10.00 H new ATOM 0 HH TYR A 34 5.405 5.132 6.122 1.00 10.00 H new ATOM 544 N LEU A 35 12.163 2.154 1.466 1.00 10.00 N ATOM 545 CA LEU A 35 13.304 1.600 0.706 1.00 10.00 C ATOM 546 C LEU A 35 13.318 2.300 -0.652 1.00 10.00 C ATOM 547 O LEU A 35 14.069 1.966 -1.547 1.00 10.00 O ATOM 548 CB LEU A 35 13.065 0.100 0.530 1.00 10.00 C ATOM 549 CG LEU A 35 13.393 -0.581 1.850 1.00 10.00 C ATOM 550 CD1 LEU A 35 12.636 -1.907 1.957 1.00 10.00 C ATOM 551 CD2 LEU A 35 14.898 -0.843 1.932 1.00 10.00 C ATOM 0 H LEU A 35 11.284 1.656 1.329 1.00 10.00 H new ATOM 0 HA LEU A 35 14.256 1.754 1.214 1.00 10.00 H new ATOM 0 HB2 LEU A 35 12.030 -0.091 0.248 1.00 10.00 H new ATOM 0 HB3 LEU A 35 13.691 -0.295 -0.270 1.00 10.00 H new ATOM 0 HG LEU A 35 13.091 0.070 2.671 1.00 10.00 H new ATOM 0 HD11 LEU A 35 12.877 -2.388 2.905 1.00 10.00 H new ATOM 0 HD12 LEU A 35 11.564 -1.719 1.908 1.00 10.00 H new ATOM 0 HD13 LEU A 35 12.928 -2.560 1.135 1.00 10.00 H new ATOM 0 HD21 LEU A 35 15.131 -1.331 2.878 1.00 10.00 H new ATOM 0 HD22 LEU A 35 15.201 -1.488 1.107 1.00 10.00 H new ATOM 0 HD23 LEU A 35 15.436 0.103 1.869 1.00 10.00 H new ATOM 563 N LEU A 36 12.454 3.269 -0.792 1.00 10.00 N ATOM 564 CA LEU A 36 12.335 4.028 -2.069 1.00 10.00 C ATOM 565 C LEU A 36 13.253 5.266 -2.097 1.00 10.00 C ATOM 566 O LEU A 36 13.896 5.522 -3.095 1.00 10.00 O ATOM 567 CB LEU A 36 10.874 4.471 -2.249 1.00 10.00 C ATOM 568 CG LEU A 36 9.939 3.308 -1.923 1.00 10.00 C ATOM 569 CD1 LEU A 36 8.533 3.628 -2.434 1.00 10.00 C ATOM 570 CD2 LEU A 36 10.449 2.033 -2.602 1.00 10.00 C ATOM 0 H LEU A 36 11.813 3.572 -0.059 1.00 10.00 H new ATOM 0 HA LEU A 36 12.645 3.372 -2.882 1.00 10.00 H new ATOM 0 HB2 LEU A 36 10.658 5.318 -1.597 1.00 10.00 H new ATOM 0 HB3 LEU A 36 10.709 4.807 -3.273 1.00 10.00 H new ATOM 0 HG LEU A 36 9.911 3.157 -0.844 1.00 10.00 H new ATOM 0 HD11 LEU A 36 7.864 2.799 -2.202 1.00 10.00 H new ATOM 0 HD12 LEU A 36 8.168 4.535 -1.951 1.00 10.00 H new ATOM 0 HD13 LEU A 36 8.564 3.779 -3.513 1.00 10.00 H new ATOM 0 HD21 LEU A 36 9.781 1.204 -2.368 1.00 10.00 H new ATOM 0 HD22 LEU A 36 10.478 2.182 -3.681 1.00 10.00 H new ATOM 0 HD23 LEU A 36 11.451 1.804 -2.240 1.00 10.00 H new ATOM 582 N PRO A 37 13.273 6.013 -1.021 1.00 10.00 N ATOM 583 CA PRO A 37 14.083 7.242 -0.924 1.00 10.00 C ATOM 584 C PRO A 37 15.554 6.916 -0.652 1.00 10.00 C ATOM 585 O PRO A 37 16.434 7.326 -1.383 1.00 10.00 O ATOM 586 CB PRO A 37 13.463 7.986 0.262 1.00 10.00 C ATOM 587 CG PRO A 37 12.737 6.918 1.114 1.00 10.00 C ATOM 588 CD PRO A 37 12.504 5.704 0.196 1.00 10.00 C ATOM 0 HA PRO A 37 14.076 7.824 -1.845 1.00 10.00 H new ATOM 0 HB2 PRO A 37 14.230 8.494 0.846 1.00 10.00 H new ATOM 0 HB3 PRO A 37 12.765 8.750 -0.080 1.00 10.00 H new ATOM 0 HG2 PRO A 37 13.338 6.639 1.980 1.00 10.00 H new ATOM 0 HG3 PRO A 37 11.791 7.303 1.494 1.00 10.00 H new ATOM 0 HD2 PRO A 37 12.851 4.781 0.662 1.00 10.00 H new ATOM 0 HD3 PRO A 37 11.445 5.571 -0.026 1.00 10.00 H new ATOM 596 N ARG A 38 15.832 6.192 0.397 1.00 10.00 N ATOM 597 CA ARG A 38 17.248 5.856 0.717 1.00 10.00 C ATOM 598 C ARG A 38 17.677 4.596 -0.042 1.00 10.00 C ATOM 599 O ARG A 38 18.529 3.853 0.406 1.00 10.00 O ATOM 600 CB ARG A 38 17.379 5.622 2.225 1.00 10.00 C ATOM 601 CG ARG A 38 16.790 4.258 2.593 1.00 10.00 C ATOM 602 CD ARG A 38 16.896 4.048 4.105 1.00 10.00 C ATOM 603 NE ARG A 38 16.303 5.217 4.811 1.00 10.00 N ATOM 604 CZ ARG A 38 17.054 5.974 5.563 1.00 10.00 C ATOM 605 NH1 ARG A 38 17.453 5.545 6.728 1.00 10.00 N ATOM 606 NH2 ARG A 38 17.408 7.160 5.149 1.00 10.00 N ATOM 0 H ARG A 38 15.140 5.819 1.046 1.00 10.00 H new ATOM 0 HA ARG A 38 17.892 6.682 0.415 1.00 10.00 H new ATOM 0 HB2 ARG A 38 18.428 5.666 2.519 1.00 10.00 H new ATOM 0 HB3 ARG A 38 16.861 6.411 2.771 1.00 10.00 H new ATOM 0 HG2 ARG A 38 15.747 4.204 2.280 1.00 10.00 H new ATOM 0 HG3 ARG A 38 17.323 3.466 2.067 1.00 10.00 H new ATOM 0 HD2 ARG A 38 16.377 3.134 4.393 1.00 10.00 H new ATOM 0 HD3 ARG A 38 17.940 3.926 4.394 1.00 10.00 H new ATOM 0 HE ARG A 38 15.310 5.426 4.707 1.00 10.00 H new ATOM 0 HH11 ARG A 38 17.178 4.618 7.051 1.00 10.00 H new ATOM 0 HH12 ARG A 38 18.040 6.137 7.316 1.00 10.00 H new ATOM 0 HH21 ARG A 38 17.098 7.496 4.237 1.00 10.00 H new ATOM 0 HH22 ARG A 38 17.995 7.751 5.737 1.00 10.00 H new ATOM 620 N ARG A 39 17.103 4.348 -1.187 1.00 10.00 N ATOM 621 CA ARG A 39 17.492 3.138 -1.963 1.00 10.00 C ATOM 622 C ARG A 39 19.011 3.118 -2.144 1.00 10.00 C ATOM 623 O ARG A 39 19.545 3.709 -3.061 1.00 10.00 O ATOM 624 CB ARG A 39 16.814 3.171 -3.333 1.00 10.00 C ATOM 625 CG ARG A 39 16.476 1.744 -3.767 1.00 10.00 C ATOM 626 CD ARG A 39 17.599 1.199 -4.651 1.00 10.00 C ATOM 627 NE ARG A 39 18.548 0.407 -3.817 1.00 10.00 N ATOM 628 CZ ARG A 39 18.586 -0.893 -3.929 1.00 10.00 C ATOM 629 NH1 ARG A 39 17.482 -1.586 -3.863 1.00 10.00 N ATOM 630 NH2 ARG A 39 19.727 -1.500 -4.106 1.00 10.00 N ATOM 0 H ARG A 39 16.384 4.929 -1.617 1.00 10.00 H new ATOM 0 HA ARG A 39 17.178 2.243 -1.425 1.00 10.00 H new ATOM 0 HB2 ARG A 39 15.907 3.774 -3.288 1.00 10.00 H new ATOM 0 HB3 ARG A 39 17.472 3.639 -4.065 1.00 10.00 H new ATOM 0 HG2 ARG A 39 16.347 1.108 -2.892 1.00 10.00 H new ATOM 0 HG3 ARG A 39 15.532 1.732 -4.312 1.00 10.00 H new ATOM 0 HD2 ARG A 39 17.183 0.574 -5.441 1.00 10.00 H new ATOM 0 HD3 ARG A 39 18.124 2.021 -5.138 1.00 10.00 H new ATOM 0 HE ARG A 39 19.167 0.881 -3.159 1.00 10.00 H new ATOM 0 HH11 ARG A 39 16.590 -1.112 -3.724 1.00 10.00 H new ATOM 0 HH12 ARG A 39 17.511 -2.602 -3.951 1.00 10.00 H new ATOM 0 HH21 ARG A 39 20.590 -0.959 -4.157 1.00 10.00 H new ATOM 0 HH22 ARG A 39 19.756 -2.516 -4.193 1.00 10.00 H new ATOM 644 N GLY A 40 19.711 2.444 -1.274 1.00 10.00 N ATOM 645 CA GLY A 40 21.195 2.387 -1.393 1.00 10.00 C ATOM 646 C GLY A 40 21.796 3.716 -0.926 1.00 10.00 C ATOM 647 O GLY A 40 22.232 4.516 -1.731 1.00 10.00 O ATOM 0 H GLY A 40 19.319 1.930 -0.485 1.00 10.00 H new ATOM 0 HA2 GLY A 40 21.587 1.567 -0.792 1.00 10.00 H new ATOM 0 HA3 GLY A 40 21.480 2.190 -2.426 1.00 10.00 H new ATOM 651 N PRO A 41 21.795 3.909 0.367 1.00 10.00 N ATOM 652 CA PRO A 41 22.330 5.131 0.992 1.00 10.00 C ATOM 653 C PRO A 41 23.858 5.061 1.080 1.00 10.00 C ATOM 654 O PRO A 41 24.510 6.007 1.476 1.00 10.00 O ATOM 655 CB PRO A 41 21.703 5.120 2.389 1.00 10.00 C ATOM 656 CG PRO A 41 21.321 3.650 2.686 1.00 10.00 C ATOM 657 CD PRO A 41 21.257 2.926 1.328 1.00 10.00 C ATOM 0 HA PRO A 41 22.099 6.037 0.432 1.00 10.00 H new ATOM 0 HB2 PRO A 41 22.405 5.496 3.133 1.00 10.00 H new ATOM 0 HB3 PRO A 41 20.825 5.764 2.425 1.00 10.00 H new ATOM 0 HG2 PRO A 41 22.058 3.183 3.339 1.00 10.00 H new ATOM 0 HG3 PRO A 41 20.361 3.596 3.199 1.00 10.00 H new ATOM 0 HD2 PRO A 41 21.850 2.011 1.336 1.00 10.00 H new ATOM 0 HD3 PRO A 41 20.235 2.641 1.076 1.00 10.00 H new ATOM 665 N ARG A 42 24.432 3.947 0.716 1.00 10.00 N ATOM 666 CA ARG A 42 25.916 3.819 0.781 1.00 10.00 C ATOM 667 C ARG A 42 26.473 3.619 -0.631 1.00 10.00 C ATOM 668 O ARG A 42 26.397 2.543 -1.191 1.00 10.00 O ATOM 669 CB ARG A 42 26.288 2.616 1.652 1.00 10.00 C ATOM 670 CG ARG A 42 25.407 1.421 1.279 1.00 10.00 C ATOM 671 CD ARG A 42 25.736 0.239 2.193 1.00 10.00 C ATOM 672 NE ARG A 42 27.180 -0.105 2.060 1.00 10.00 N ATOM 673 CZ ARG A 42 27.636 -1.215 2.573 1.00 10.00 C ATOM 674 NH1 ARG A 42 27.224 -2.364 2.113 1.00 10.00 N ATOM 675 NH2 ARG A 42 28.505 -1.175 3.546 1.00 10.00 N ATOM 0 H ARG A 42 23.939 3.121 0.377 1.00 10.00 H new ATOM 0 HA ARG A 42 26.340 4.725 1.214 1.00 10.00 H new ATOM 0 HB2 ARG A 42 27.339 2.364 1.512 1.00 10.00 H new ATOM 0 HB3 ARG A 42 26.157 2.863 2.706 1.00 10.00 H new ATOM 0 HG2 ARG A 42 24.355 1.687 1.376 1.00 10.00 H new ATOM 0 HG3 ARG A 42 25.571 1.146 0.237 1.00 10.00 H new ATOM 0 HD2 ARG A 42 25.505 0.491 3.228 1.00 10.00 H new ATOM 0 HD3 ARG A 42 25.120 -0.621 1.929 1.00 10.00 H new ATOM 0 HE ARG A 42 27.812 0.527 1.568 1.00 10.00 H new ATOM 0 HH11 ARG A 42 26.545 -2.395 1.352 1.00 10.00 H new ATOM 0 HH12 ARG A 42 27.581 -3.231 2.514 1.00 10.00 H new ATOM 0 HH21 ARG A 42 28.827 -0.276 3.905 1.00 10.00 H new ATOM 0 HH22 ARG A 42 28.862 -2.042 3.947 1.00 10.00 H new ATOM 689 N LEU A 43 27.032 4.646 -1.210 1.00 10.00 N ATOM 690 CA LEU A 43 27.593 4.513 -2.584 1.00 10.00 C ATOM 691 C LEU A 43 29.029 5.039 -2.604 1.00 10.00 C ATOM 692 O LEU A 43 29.572 5.350 -3.646 1.00 10.00 O ATOM 693 CB LEU A 43 26.740 5.322 -3.564 1.00 10.00 C ATOM 694 CG LEU A 43 25.299 4.811 -3.533 1.00 10.00 C ATOM 695 CD1 LEU A 43 24.366 5.940 -3.094 1.00 10.00 C ATOM 696 CD2 LEU A 43 24.898 4.335 -4.931 1.00 10.00 C ATOM 0 H LEU A 43 27.124 5.571 -0.791 1.00 10.00 H new ATOM 0 HA LEU A 43 27.587 3.463 -2.877 1.00 10.00 H new ATOM 0 HB2 LEU A 43 26.767 6.379 -3.299 1.00 10.00 H new ATOM 0 HB3 LEU A 43 27.146 5.236 -4.572 1.00 10.00 H new ATOM 0 HG LEU A 43 25.223 3.982 -2.829 1.00 10.00 H new ATOM 0 HD11 LEU A 43 23.339 5.575 -3.072 1.00 10.00 H new ATOM 0 HD12 LEU A 43 24.651 6.282 -2.099 1.00 10.00 H new ATOM 0 HD13 LEU A 43 24.442 6.769 -3.798 1.00 10.00 H new ATOM 0 HD21 LEU A 43 23.871 3.970 -4.911 1.00 10.00 H new ATOM 0 HD22 LEU A 43 24.975 5.165 -5.634 1.00 10.00 H new ATOM 0 HD23 LEU A 43 25.562 3.530 -5.246 1.00 10.00 H new ATOM 708 N GLY A 44 29.650 5.142 -1.461 1.00 10.00 N ATOM 709 CA GLY A 44 31.051 5.648 -1.417 1.00 10.00 C ATOM 710 C GLY A 44 31.299 6.351 -0.081 1.00 10.00 C ATOM 711 O GLY A 44 32.302 6.052 0.546 1.00 10.00 O ATOM 712 OXT GLY A 44 30.481 7.177 0.291 1.00 10.00 O ATOM 0 H GLY A 44 29.248 4.898 -0.556 1.00 10.00 H new ATOM 0 HA2 GLY A 44 31.751 4.822 -1.541 1.00 10.00 H new ATOM 0 HA3 GLY A 44 31.225 6.339 -2.241 1.00 10.00 H new TER 716 GLY A 44