USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.901 USER MOD Single : A 1 ASP N :NH3+ 137:sc= 0.0704 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 120:sc= 0.0216 USER MOD Single : A 6 ASN : amide:sc= 1.07 K(o=1.1,f=-7.4!) USER MOD Single : A 12 LYS NZ :NH3+ -134:sc= 0.522 (180deg=-3.14!) USER MOD Single : A 15 LYS NZ :NH3+ -133:sc= 0.953 (180deg=-0.862) USER MOD Single : A 18 SER OG : rot 115:sc= 1.17 USER MOD Single : A 22 THR OG1 : rot 114:sc= 1.33 USER MOD Single : A 29 SER OG : rot 82:sc= 1.27 USER MOD Single : A 33 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : A 35 LYS NZ :NH3+ 134:sc= 0.727! (180deg=-0.0488) USER MOD Single : A 40 ASN : amide:sc= 0.676 K(o=0.68,f=-6.8!) USER MOD Single : A 47 TYR OH : rot -99:sc= 0.634 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.241 12.212 7.035 1.00 0.00 N ATOM 2 CA ASP A 1 0.545 10.789 7.142 1.00 0.00 C ATOM 3 C ASP A 1 1.856 10.472 6.432 1.00 0.00 C ATOM 4 O ASP A 1 2.247 11.166 5.488 1.00 0.00 O ATOM 5 CB ASP A 1 -0.595 9.942 6.560 1.00 0.00 C ATOM 6 CG ASP A 1 -0.292 8.451 6.588 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.156 7.954 7.646 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.508 7.777 5.557 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.769 12.336 6.818 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.462 12.683 7.936 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.813 12.633 6.275 1.00 0.00 H new ATOM 0 HA ASP A 1 0.650 10.541 8.198 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.508 10.134 7.123 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.783 10.251 5.532 1.00 0.00 H new ATOM 14 N ARG A 2 2.523 9.425 6.888 1.00 0.00 N ATOM 15 CA ARG A 2 3.781 8.994 6.305 1.00 0.00 C ATOM 16 C ARG A 2 4.027 7.535 6.651 1.00 0.00 C ATOM 17 O ARG A 2 5.031 7.182 7.276 1.00 0.00 O ATOM 18 CB ARG A 2 4.955 9.858 6.779 1.00 0.00 C ATOM 19 CG ARG A 2 6.217 9.654 5.949 1.00 0.00 C ATOM 20 CD ARG A 2 6.087 10.288 4.572 1.00 0.00 C ATOM 21 NE ARG A 2 7.006 9.698 3.592 1.00 0.00 N ATOM 22 CZ ARG A 2 7.394 10.315 2.471 1.00 0.00 C ATOM 23 NH1 ARG A 2 7.067 11.583 2.263 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.124 9.673 1.565 1.00 0.00 N ATOM 0 H ARG A 2 2.208 8.852 7.671 1.00 0.00 H new ATOM 0 HA ARG A 2 3.710 9.109 5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.666 10.908 6.739 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.171 9.627 7.822 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.071 10.086 6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.415 8.587 5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.062 10.174 4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.281 11.358 4.649 1.00 0.00 H new ATOM 0 HE ARG A 2 7.370 8.763 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.519 12.089 2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.364 12.052 1.407 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.393 8.702 1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.416 10.152 0.713 1.00 0.00 H new ATOM 37 N ILE A 3 3.097 6.688 6.250 1.00 0.00 N ATOM 38 CA ILE A 3 3.203 5.268 6.521 1.00 0.00 C ATOM 39 C ILE A 3 4.176 4.601 5.562 1.00 0.00 C ATOM 40 O ILE A 3 4.039 4.685 4.343 1.00 0.00 O ATOM 41 CB ILE A 3 1.829 4.564 6.457 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.995 3.043 6.482 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.050 5.001 5.222 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.688 2.286 6.596 1.00 0.00 C ATOM 0 H ILE A 3 2.259 6.960 5.735 1.00 0.00 H new ATOM 0 HA ILE A 3 3.584 5.167 7.537 1.00 0.00 H new ATOM 0 HB ILE A 3 1.259 4.859 7.338 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.508 2.728 5.573 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.636 2.771 7.321 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.087 4.491 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.890 6.079 5.255 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.616 4.746 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.888 1.215 6.608 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.182 2.571 7.518 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.052 2.527 5.744 1.00 0.00 H new ATOM 56 N ALA A 4 5.160 3.934 6.136 1.00 0.00 N ATOM 57 CA ALA A 4 6.172 3.237 5.361 1.00 0.00 C ATOM 58 C ALA A 4 5.793 1.773 5.199 1.00 0.00 C ATOM 59 O ALA A 4 5.514 1.086 6.181 1.00 0.00 O ATOM 60 CB ALA A 4 7.534 3.369 6.025 1.00 0.00 C ATOM 0 H ALA A 4 5.281 3.860 7.146 1.00 0.00 H new ATOM 0 HA ALA A 4 6.230 3.691 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.281 2.841 5.432 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.804 4.423 6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.494 2.938 7.025 1.00 0.00 H new ATOM 66 N THR A 5 5.777 1.306 3.959 1.00 0.00 N ATOM 67 CA THR A 5 5.423 -0.073 3.659 1.00 0.00 C ATOM 68 C THR A 5 5.569 -0.326 2.160 1.00 0.00 C ATOM 69 O THR A 5 6.319 0.375 1.480 1.00 0.00 O ATOM 70 CB THR A 5 3.978 -0.388 4.137 1.00 0.00 C ATOM 71 OG1 THR A 5 3.681 -1.779 3.967 1.00 0.00 O ATOM 72 CG2 THR A 5 2.946 0.452 3.393 1.00 0.00 C ATOM 0 H THR A 5 6.007 1.867 3.139 1.00 0.00 H new ATOM 0 HA THR A 5 6.100 -0.737 4.195 1.00 0.00 H new ATOM 0 HB THR A 5 3.925 -0.136 5.196 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.468 -2.177 4.837 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.947 0.205 3.753 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.143 1.510 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.008 0.243 2.325 1.00 0.00 H new ATOM 80 N ASN A 6 4.850 -1.308 1.659 1.00 0.00 N ATOM 81 CA ASN A 6 4.876 -1.653 0.246 1.00 0.00 C ATOM 82 C ASN A 6 3.501 -2.139 -0.196 1.00 0.00 C ATOM 83 O ASN A 6 2.573 -2.190 0.610 1.00 0.00 O ATOM 84 CB ASN A 6 5.955 -2.709 -0.050 1.00 0.00 C ATOM 85 CG ASN A 6 5.824 -3.968 0.790 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.833 -4.695 0.702 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.831 -4.238 1.608 1.00 0.00 N ATOM 0 H ASN A 6 4.229 -1.893 2.218 1.00 0.00 H new ATOM 0 HA ASN A 6 5.131 -0.759 -0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.906 -2.980 -1.105 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.938 -2.269 0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.803 -5.073 2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.634 -3.611 1.652 1.00 0.00 H new ATOM 94 N CYS A 7 3.369 -2.463 -1.477 1.00 0.00 N ATOM 95 CA CYS A 7 2.096 -2.910 -2.045 1.00 0.00 C ATOM 96 C CYS A 7 1.523 -4.128 -1.314 1.00 0.00 C ATOM 97 O CYS A 7 0.321 -4.204 -1.075 1.00 0.00 O ATOM 98 CB CYS A 7 2.269 -3.244 -3.530 1.00 0.00 C ATOM 99 SG CYS A 7 3.120 -1.955 -4.500 1.00 0.00 S ATOM 0 H CYS A 7 4.134 -2.425 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 7 1.390 -2.088 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.828 -4.175 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.286 -3.420 -3.967 1.00 0.00 H new ATOM 104 N CYS A 8 2.375 -5.087 -0.980 1.00 0.00 N ATOM 105 CA CYS A 8 1.918 -6.297 -0.304 1.00 0.00 C ATOM 106 C CYS A 8 1.528 -6.034 1.145 1.00 0.00 C ATOM 107 O CYS A 8 0.453 -6.434 1.586 1.00 0.00 O ATOM 108 CB CYS A 8 2.984 -7.388 -0.353 1.00 0.00 C ATOM 109 SG CYS A 8 2.497 -8.915 0.516 1.00 0.00 S ATOM 0 H CYS A 8 3.378 -5.054 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 8 1.030 -6.634 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.203 -7.625 -1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.905 -7.006 0.087 1.00 0.00 H new ATOM 114 N ALA A 9 2.401 -5.362 1.886 1.00 0.00 N ATOM 115 CA ALA A 9 2.138 -5.060 3.289 1.00 0.00 C ATOM 116 C ALA A 9 1.247 -3.829 3.428 1.00 0.00 C ATOM 117 O ALA A 9 1.315 -3.097 4.417 1.00 0.00 O ATOM 118 CB ALA A 9 3.447 -4.876 4.041 1.00 0.00 C ATOM 0 H ALA A 9 3.296 -5.016 1.540 1.00 0.00 H new ATOM 0 HA ALA A 9 1.604 -5.902 3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.237 -4.651 5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.035 -5.792 3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.008 -4.053 3.598 1.00 0.00 H new ATOM 124 N GLY A 10 0.406 -3.623 2.432 1.00 0.00 N ATOM 125 CA GLY A 10 -0.507 -2.508 2.440 1.00 0.00 C ATOM 126 C GLY A 10 -1.916 -2.958 2.749 1.00 0.00 C ATOM 127 O GLY A 10 -2.315 -4.055 2.355 1.00 0.00 O ATOM 0 H GLY A 10 0.340 -4.219 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.185 -1.776 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.486 -2.010 1.471 1.00 0.00 H new ATOM 131 N THR A 11 -2.669 -2.127 3.451 1.00 0.00 N ATOM 132 CA THR A 11 -4.038 -2.457 3.808 1.00 0.00 C ATOM 133 C THR A 11 -4.882 -2.692 2.554 1.00 0.00 C ATOM 134 O THR A 11 -4.914 -1.853 1.651 1.00 0.00 O ATOM 135 CB THR A 11 -4.661 -1.336 4.657 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.736 -0.952 5.684 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.968 -1.790 5.291 1.00 0.00 C ATOM 0 H THR A 11 -2.354 -1.216 3.785 1.00 0.00 H new ATOM 0 HA THR A 11 -4.021 -3.375 4.395 1.00 0.00 H new ATOM 0 HB THR A 11 -4.875 -0.487 4.008 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.128 -0.236 6.227 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.386 -0.977 5.885 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.675 -2.068 4.509 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.781 -2.650 5.934 1.00 0.00 H new ATOM 145 N LYS A 12 -5.547 -3.846 2.504 1.00 0.00 N ATOM 146 CA LYS A 12 -6.379 -4.213 1.363 1.00 0.00 C ATOM 147 C LYS A 12 -7.419 -3.136 1.078 1.00 0.00 C ATOM 148 O LYS A 12 -8.137 -2.698 1.975 1.00 0.00 O ATOM 149 CB LYS A 12 -7.069 -5.558 1.618 1.00 0.00 C ATOM 150 CG LYS A 12 -7.994 -5.997 0.492 1.00 0.00 C ATOM 151 CD LYS A 12 -8.566 -7.385 0.739 1.00 0.00 C ATOM 152 CE LYS A 12 -9.550 -7.780 -0.349 1.00 0.00 C ATOM 153 NZ LYS A 12 -9.939 -9.214 -0.260 1.00 0.00 N ATOM 0 H LYS A 12 -5.524 -4.545 3.246 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.734 -4.306 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.308 -6.323 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.643 -5.492 2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.809 -5.281 0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.447 -5.992 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.755 -8.112 0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.064 -7.408 1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.442 -7.158 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.107 -7.585 -1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.896 -9.645 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.285 -9.712 0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.908 -9.289 0.111 1.00 0.00 H new ATOM 166 N GLY A 13 -7.479 -2.707 -0.174 1.00 0.00 N ATOM 167 CA GLY A 13 -8.419 -1.675 -0.559 1.00 0.00 C ATOM 168 C GLY A 13 -7.788 -0.300 -0.536 1.00 0.00 C ATOM 169 O GLY A 13 -8.041 0.524 -1.416 1.00 0.00 O ATOM 0 H GLY A 13 -6.892 -3.056 -0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.798 -1.884 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.275 -1.693 0.116 1.00 0.00 H new ATOM 173 N CYS A 14 -6.959 -0.054 0.467 1.00 0.00 N ATOM 174 CA CYS A 14 -6.281 1.225 0.597 1.00 0.00 C ATOM 175 C CYS A 14 -5.142 1.319 -0.408 1.00 0.00 C ATOM 176 O CYS A 14 -4.250 0.470 -0.428 1.00 0.00 O ATOM 177 CB CYS A 14 -5.733 1.396 2.014 1.00 0.00 C ATOM 178 SG CYS A 14 -6.975 1.168 3.329 1.00 0.00 S ATOM 0 H CYS A 14 -6.740 -0.725 1.203 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.001 2.019 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.923 0.682 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.301 2.393 2.107 1.00 0.00 H new ATOM 183 N LYS A 15 -5.163 2.353 -1.232 1.00 0.00 N ATOM 184 CA LYS A 15 -4.114 2.545 -2.218 1.00 0.00 C ATOM 185 C LYS A 15 -3.122 3.581 -1.725 1.00 0.00 C ATOM 186 O LYS A 15 -3.499 4.684 -1.335 1.00 0.00 O ATOM 187 CB LYS A 15 -4.675 2.930 -3.596 1.00 0.00 C ATOM 188 CG LYS A 15 -5.862 3.888 -3.583 1.00 0.00 C ATOM 189 CD LYS A 15 -7.188 3.164 -3.363 1.00 0.00 C ATOM 190 CE LYS A 15 -7.325 1.932 -4.253 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.103 2.240 -5.693 1.00 0.00 N ATOM 0 H LYS A 15 -5.890 3.068 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.599 1.593 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.874 3.382 -4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.973 2.018 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.720 4.629 -2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.899 4.430 -4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.269 2.866 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.012 3.849 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.609 1.175 -3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.320 1.505 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.857 1.805 -6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.114 3.270 -5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.182 1.860 -5.991 1.00 0.00 H new ATOM 204 N TYR A 16 -1.858 3.209 -1.720 1.00 0.00 N ATOM 205 CA TYR A 16 -0.808 4.088 -1.248 1.00 0.00 C ATOM 206 C TYR A 16 -0.269 4.954 -2.375 1.00 0.00 C ATOM 207 O TYR A 16 -0.062 4.488 -3.499 1.00 0.00 O ATOM 208 CB TYR A 16 0.315 3.274 -0.597 1.00 0.00 C ATOM 209 CG TYR A 16 -0.143 2.490 0.617 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.004 1.407 0.488 1.00 0.00 C ATOM 211 CD2 TYR A 16 0.280 2.839 1.893 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.430 0.697 1.593 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.144 2.133 3.003 1.00 0.00 C ATOM 214 CZ TYR A 16 -0.998 1.064 2.848 1.00 0.00 C ATOM 215 OH TYR A 16 -1.425 0.359 3.951 1.00 0.00 O ATOM 0 H TYR A 16 -1.532 2.297 -2.040 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.232 4.753 -0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.728 2.584 -1.333 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.120 3.947 -0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.346 1.115 -0.494 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.951 3.676 2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.099 -0.142 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.193 2.419 3.988 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.028 0.745 4.760 1.00 0.00 H new ATOM 225 N PHE A 17 -0.051 6.218 -2.062 1.00 0.00 N ATOM 226 CA PHE A 17 0.463 7.181 -3.021 1.00 0.00 C ATOM 227 C PHE A 17 1.749 7.792 -2.492 1.00 0.00 C ATOM 228 O PHE A 17 2.013 7.766 -1.278 1.00 0.00 O ATOM 229 CB PHE A 17 -0.535 8.319 -3.275 1.00 0.00 C ATOM 230 CG PHE A 17 -1.825 7.935 -3.951 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.675 6.992 -3.399 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.197 8.547 -5.137 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.866 6.664 -4.016 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.385 8.222 -5.762 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.221 7.279 -5.200 1.00 0.00 C ATOM 0 H PHE A 17 -0.225 6.607 -1.135 1.00 0.00 H new ATOM 0 HA PHE A 17 0.637 6.648 -3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.775 8.784 -2.319 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.042 9.077 -3.883 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.403 6.506 -2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.549 9.289 -5.579 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.519 5.927 -3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.659 8.705 -6.688 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.151 7.023 -5.685 1.00 0.00 H new ATOM 245 N SER A 18 2.530 8.366 -3.389 1.00 0.00 N ATOM 246 CA SER A 18 3.760 9.017 -3.003 1.00 0.00 C ATOM 247 C SER A 18 3.487 10.463 -2.623 1.00 0.00 C ATOM 248 O SER A 18 2.480 11.051 -3.028 1.00 0.00 O ATOM 249 CB SER A 18 4.804 8.936 -4.116 1.00 0.00 C ATOM 250 OG SER A 18 4.195 8.862 -5.389 1.00 0.00 O ATOM 0 H SER A 18 2.331 8.392 -4.389 1.00 0.00 H new ATOM 0 HA SER A 18 4.165 8.496 -2.135 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.454 9.810 -4.072 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.436 8.061 -3.962 1.00 0.00 H new ATOM 0 HG SER A 18 4.419 9.664 -5.906 1.00 0.00 H new ATOM 256 N ASP A 19 4.387 11.017 -1.836 1.00 0.00 N ATOM 257 CA ASP A 19 4.286 12.395 -1.369 1.00 0.00 C ATOM 258 C ASP A 19 4.301 13.373 -2.528 1.00 0.00 C ATOM 259 O ASP A 19 3.719 14.455 -2.447 1.00 0.00 O ATOM 260 CB ASP A 19 5.410 12.717 -0.383 1.00 0.00 C ATOM 261 CG ASP A 19 6.800 12.307 -0.851 1.00 0.00 C ATOM 262 OD1 ASP A 19 6.933 11.729 -1.947 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.761 12.527 -0.082 1.00 0.00 O ATOM 0 H ASP A 19 5.215 10.526 -1.498 1.00 0.00 H new ATOM 0 HA ASP A 19 3.331 12.500 -0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.408 13.789 -0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.198 12.220 0.564 1.00 0.00 H new ATOM 268 N ASP A 20 4.964 12.978 -3.598 1.00 0.00 N ATOM 269 CA ASP A 20 5.057 13.811 -4.796 1.00 0.00 C ATOM 270 C ASP A 20 3.666 14.048 -5.394 1.00 0.00 C ATOM 271 O ASP A 20 3.394 15.108 -5.959 1.00 0.00 O ATOM 272 CB ASP A 20 5.992 13.179 -5.839 1.00 0.00 C ATOM 273 CG ASP A 20 5.303 12.154 -6.721 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.695 11.210 -6.179 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.370 12.288 -7.955 1.00 0.00 O ATOM 0 H ASP A 20 5.450 12.084 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 20 5.479 14.773 -4.505 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.409 13.966 -6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.828 12.703 -5.326 1.00 0.00 H new ATOM 280 N GLY A 21 2.787 13.057 -5.254 1.00 0.00 N ATOM 281 CA GLY A 21 1.438 13.177 -5.772 1.00 0.00 C ATOM 282 C GLY A 21 1.079 12.068 -6.744 1.00 0.00 C ATOM 283 O GLY A 21 -0.045 12.012 -7.245 1.00 0.00 O ATOM 0 H GLY A 21 2.988 12.172 -4.789 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.733 13.168 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.330 14.140 -6.271 1.00 0.00 H new ATOM 287 N THR A 22 2.030 11.189 -7.018 1.00 0.00 N ATOM 288 CA THR A 22 1.811 10.091 -7.944 1.00 0.00 C ATOM 289 C THR A 22 1.256 8.853 -7.229 1.00 0.00 C ATOM 290 O THR A 22 1.558 8.595 -6.062 1.00 0.00 O ATOM 291 CB THR A 22 3.119 9.734 -8.685 1.00 0.00 C ATOM 292 OG1 THR A 22 3.634 10.900 -9.341 1.00 0.00 O ATOM 293 CG2 THR A 22 2.899 8.638 -9.720 1.00 0.00 C ATOM 0 H THR A 22 2.964 11.216 -6.610 1.00 0.00 H new ATOM 0 HA THR A 22 1.070 10.421 -8.672 1.00 0.00 H new ATOM 0 HB THR A 22 3.830 9.368 -7.945 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.483 11.161 -8.926 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.842 8.415 -10.220 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.529 7.740 -9.226 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.169 8.974 -10.456 1.00 0.00 H new ATOM 301 N PHE A 23 0.440 8.092 -7.942 1.00 0.00 N ATOM 302 CA PHE A 23 -0.156 6.878 -7.406 1.00 0.00 C ATOM 303 C PHE A 23 0.875 5.755 -7.393 1.00 0.00 C ATOM 304 O PHE A 23 1.558 5.523 -8.389 1.00 0.00 O ATOM 305 CB PHE A 23 -1.370 6.481 -8.254 1.00 0.00 C ATOM 306 CG PHE A 23 -1.939 5.129 -7.924 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.250 4.786 -6.619 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.159 4.199 -8.928 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.769 3.544 -6.321 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.679 2.955 -8.635 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.983 2.628 -7.329 1.00 0.00 C ATOM 0 H PHE A 23 0.173 8.297 -8.905 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.486 7.058 -6.383 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.150 7.232 -8.125 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.084 6.495 -9.306 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.084 5.500 -5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.921 4.451 -9.951 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.008 3.289 -5.299 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.848 2.239 -9.426 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.389 1.654 -7.097 1.00 0.00 H new ATOM 321 N VAL A 24 0.994 5.064 -6.265 1.00 0.00 N ATOM 322 CA VAL A 24 1.955 3.981 -6.153 1.00 0.00 C ATOM 323 C VAL A 24 1.294 2.611 -6.332 1.00 0.00 C ATOM 324 O VAL A 24 1.545 1.936 -7.331 1.00 0.00 O ATOM 325 CB VAL A 24 2.706 4.029 -4.807 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.651 2.847 -4.676 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.473 5.334 -4.672 1.00 0.00 C ATOM 0 H VAL A 24 0.442 5.234 -5.425 1.00 0.00 H new ATOM 0 HA VAL A 24 2.675 4.121 -6.959 1.00 0.00 H new ATOM 0 HB VAL A 24 1.970 3.972 -4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.170 2.901 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.082 1.919 -4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.380 2.872 -5.486 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.997 5.351 -3.716 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.196 5.417 -5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.777 6.172 -4.719 1.00 0.00 H new ATOM 337 N CYS A 25 0.465 2.200 -5.368 1.00 0.00 N ATOM 338 CA CYS A 25 -0.209 0.896 -5.435 1.00 0.00 C ATOM 339 C CYS A 25 -1.075 0.648 -4.203 1.00 0.00 C ATOM 340 O CYS A 25 -0.750 1.097 -3.101 1.00 0.00 O ATOM 341 CB CYS A 25 0.823 -0.235 -5.544 1.00 0.00 C ATOM 342 SG CYS A 25 2.025 -0.278 -4.167 1.00 0.00 S ATOM 0 H CYS A 25 0.244 2.746 -4.536 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.846 0.909 -6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.298 -1.189 -5.585 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.366 -0.129 -6.483 1.00 0.00 H new ATOM 347 N GLU A 26 -2.162 -0.093 -4.388 1.00 0.00 N ATOM 348 CA GLU A 26 -3.050 -0.440 -3.286 1.00 0.00 C ATOM 349 C GLU A 26 -2.555 -1.709 -2.605 1.00 0.00 C ATOM 350 O GLU A 26 -1.894 -2.539 -3.233 1.00 0.00 O ATOM 351 CB GLU A 26 -4.504 -0.623 -3.749 1.00 0.00 C ATOM 352 CG GLU A 26 -4.656 -1.323 -5.089 1.00 0.00 C ATOM 353 CD GLU A 26 -4.481 -0.370 -6.250 1.00 0.00 C ATOM 354 OE1 GLU A 26 -5.365 0.498 -6.445 1.00 0.00 O ATOM 355 OE2 GLU A 26 -3.449 -0.457 -6.937 1.00 0.00 O ATOM 0 H GLU A 26 -2.449 -0.465 -5.293 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.037 0.389 -2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.044 -1.193 -2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.979 0.356 -3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.921 -2.125 -5.164 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.641 -1.787 -5.146 1.00 0.00 H new ATOM 362 N GLY A 27 -2.866 -1.851 -1.325 1.00 0.00 N ATOM 363 CA GLY A 27 -2.437 -3.019 -0.587 1.00 0.00 C ATOM 364 C GLY A 27 -3.117 -4.289 -1.059 1.00 0.00 C ATOM 365 O GLY A 27 -4.346 -4.393 -1.032 1.00 0.00 O ATOM 0 H GLY A 27 -3.408 -1.177 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.357 -3.131 -0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.646 -2.872 0.473 1.00 0.00 H new ATOM 369 N GLU A 28 -2.318 -5.258 -1.487 1.00 0.00 N ATOM 370 CA GLU A 28 -2.844 -6.531 -1.967 1.00 0.00 C ATOM 371 C GLU A 28 -2.992 -7.540 -0.831 1.00 0.00 C ATOM 372 O GLU A 28 -2.709 -8.723 -0.996 1.00 0.00 O ATOM 373 CB GLU A 28 -1.963 -7.098 -3.092 1.00 0.00 C ATOM 374 CG GLU A 28 -0.470 -7.091 -2.790 1.00 0.00 C ATOM 375 CD GLU A 28 0.138 -8.482 -2.704 1.00 0.00 C ATOM 376 OE1 GLU A 28 -0.607 -9.483 -2.751 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.372 -8.582 -2.564 1.00 0.00 O ATOM 0 H GLU A 28 -1.301 -5.187 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.838 -6.344 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.274 -8.122 -3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.140 -6.522 -4.000 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.047 -6.525 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.300 -6.570 -1.848 1.00 0.00 H new ATOM 384 N SER A 29 -3.466 -7.076 0.319 1.00 0.00 N ATOM 385 CA SER A 29 -3.675 -7.957 1.465 1.00 0.00 C ATOM 386 C SER A 29 -4.956 -8.771 1.290 1.00 0.00 C ATOM 387 O SER A 29 -5.830 -8.790 2.158 1.00 0.00 O ATOM 388 CB SER A 29 -3.724 -7.155 2.767 1.00 0.00 C ATOM 389 OG SER A 29 -2.458 -6.598 3.076 1.00 0.00 O ATOM 0 H SER A 29 -3.712 -6.100 0.484 1.00 0.00 H new ATOM 0 HA SER A 29 -2.832 -8.646 1.521 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.463 -6.358 2.678 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.048 -7.801 3.583 1.00 0.00 H new ATOM 0 HG SER A 29 -2.333 -5.769 2.569 1.00 0.00 H new ATOM 395 N ASP A 30 -5.050 -9.442 0.155 1.00 0.00 N ATOM 396 CA ASP A 30 -6.203 -10.273 -0.161 1.00 0.00 C ATOM 397 C ASP A 30 -5.946 -11.718 0.258 1.00 0.00 C ATOM 398 O ASP A 30 -6.721 -12.279 1.037 1.00 0.00 O ATOM 399 CB ASP A 30 -6.545 -10.193 -1.656 1.00 0.00 C ATOM 400 CG ASP A 30 -7.924 -10.741 -1.967 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.174 -11.930 -1.708 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.778 -9.959 -2.438 1.00 0.00 O ATOM 0 H ASP A 30 -4.334 -9.428 -0.571 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.059 -9.897 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.488 -9.155 -1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.800 -10.748 -2.226 1.00 0.00 H new ATOM 407 N PRO A 31 -4.847 -12.349 -0.221 1.00 0.00 N ATOM 408 CA PRO A 31 -4.527 -13.722 0.151 1.00 0.00 C ATOM 409 C PRO A 31 -4.240 -13.835 1.642 1.00 0.00 C ATOM 410 O PRO A 31 -3.240 -13.316 2.134 1.00 0.00 O ATOM 411 CB PRO A 31 -3.271 -14.057 -0.666 1.00 0.00 C ATOM 412 CG PRO A 31 -3.210 -13.019 -1.731 1.00 0.00 C ATOM 413 CD PRO A 31 -3.833 -11.793 -1.136 1.00 0.00 C ATOM 0 HA PRO A 31 -5.353 -14.404 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.378 -14.034 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.335 -15.057 -1.094 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -2.180 -12.828 -2.033 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.750 -13.340 -2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.101 -11.185 -0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.283 -11.158 -1.899 1.00 0.00 H new ATOM 421 N ARG A 32 -5.142 -14.499 2.349 1.00 0.00 N ATOM 422 CA ARG A 32 -5.023 -14.681 3.794 1.00 0.00 C ATOM 423 C ARG A 32 -3.771 -15.483 4.153 1.00 0.00 C ATOM 424 O ARG A 32 -3.286 -15.418 5.282 1.00 0.00 O ATOM 425 CB ARG A 32 -6.277 -15.372 4.339 1.00 0.00 C ATOM 426 CG ARG A 32 -6.331 -15.439 5.858 1.00 0.00 C ATOM 427 CD ARG A 32 -7.657 -16.001 6.343 1.00 0.00 C ATOM 428 NE ARG A 32 -8.791 -15.178 5.915 1.00 0.00 N ATOM 429 CZ ARG A 32 -10.065 -15.450 6.203 1.00 0.00 C ATOM 430 NH1 ARG A 32 -10.372 -16.525 6.925 1.00 0.00 N ATOM 431 NH2 ARG A 32 -11.031 -14.646 5.768 1.00 0.00 N ATOM 0 H ARG A 32 -5.974 -14.926 1.943 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.929 -13.698 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.158 -14.843 3.977 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.326 -16.384 3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.515 -16.061 6.225 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.183 -14.442 6.273 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.781 -17.015 5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.647 -16.067 7.431 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.594 -14.344 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.633 -17.143 7.259 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.347 -16.731 7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.798 -13.822 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.005 -14.854 5.988 1.00 0.00 H new ATOM 444 N ASN A 33 -3.251 -16.231 3.187 1.00 0.00 N ATOM 445 CA ASN A 33 -2.049 -17.027 3.405 1.00 0.00 C ATOM 446 C ASN A 33 -0.831 -16.122 3.579 1.00 0.00 C ATOM 447 O ASN A 33 -0.638 -15.166 2.829 1.00 0.00 O ATOM 448 CB ASN A 33 -1.829 -18.030 2.258 1.00 0.00 C ATOM 449 CG ASN A 33 -1.942 -17.415 0.870 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.162 -16.551 0.481 1.00 0.00 O ATOM 451 ND2 ASN A 33 -2.924 -17.871 0.104 1.00 0.00 N ATOM 0 H ASN A 33 -3.642 -16.303 2.247 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.185 -17.599 4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.842 -18.480 2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.558 -18.835 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.048 -17.503 -0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.555 -18.590 0.458 1.00 0.00 H new ATOM 458 N PRO A 34 -0.006 -16.398 4.599 1.00 0.00 N ATOM 459 CA PRO A 34 1.184 -15.599 4.890 1.00 0.00 C ATOM 460 C PRO A 34 2.255 -15.720 3.808 1.00 0.00 C ATOM 461 O PRO A 34 2.602 -16.821 3.377 1.00 0.00 O ATOM 462 CB PRO A 34 1.694 -16.175 6.216 1.00 0.00 C ATOM 463 CG PRO A 34 1.138 -17.555 6.275 1.00 0.00 C ATOM 464 CD PRO A 34 -0.182 -17.501 5.560 1.00 0.00 C ATOM 0 HA PRO A 34 0.950 -14.535 4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.783 -16.187 6.248 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.356 -15.577 7.062 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.811 -18.267 5.798 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.009 -17.880 7.307 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.404 -18.441 5.056 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.004 -17.306 6.249 1.00 0.00 H new ATOM 472 N LYS A 35 2.781 -14.580 3.385 1.00 0.00 N ATOM 473 CA LYS A 35 3.816 -14.544 2.366 1.00 0.00 C ATOM 474 C LYS A 35 4.834 -13.458 2.694 1.00 0.00 C ATOM 475 O LYS A 35 4.480 -12.409 3.237 1.00 0.00 O ATOM 476 CB LYS A 35 3.202 -14.337 0.970 1.00 0.00 C ATOM 477 CG LYS A 35 2.231 -13.166 0.864 1.00 0.00 C ATOM 478 CD LYS A 35 1.360 -13.294 -0.380 1.00 0.00 C ATOM 479 CE LYS A 35 0.363 -12.149 -0.510 1.00 0.00 C ATOM 480 NZ LYS A 35 0.985 -10.919 -1.068 1.00 0.00 N ATOM 0 H LYS A 35 2.505 -13.663 3.735 1.00 0.00 H new ATOM 0 HA LYS A 35 4.333 -15.503 2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.009 -14.187 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.682 -15.249 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.600 -13.129 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.787 -12.229 0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.996 -13.321 -1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.820 -14.240 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.462 -12.459 -1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.061 -11.927 0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.370 -10.524 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.108 -10.218 -0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.912 -11.154 -1.477 1.00 0.00 H new ATOM 493 N ALA A 36 6.102 -13.734 2.399 1.00 0.00 N ATOM 494 CA ALA A 36 7.184 -12.798 2.685 1.00 0.00 C ATOM 495 C ALA A 36 6.976 -11.476 1.959 1.00 0.00 C ATOM 496 O ALA A 36 6.958 -11.427 0.731 1.00 0.00 O ATOM 497 CB ALA A 36 8.524 -13.409 2.303 1.00 0.00 C ATOM 0 H ALA A 36 6.405 -14.603 1.960 1.00 0.00 H new ATOM 0 HA ALA A 36 7.181 -12.595 3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.323 -12.700 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.683 -14.323 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.527 -13.642 1.238 1.00 0.00 H new ATOM 503 N CYS A 37 6.813 -10.413 2.732 1.00 0.00 N ATOM 504 CA CYS A 37 6.587 -9.082 2.179 1.00 0.00 C ATOM 505 C CYS A 37 7.233 -7.980 3.030 1.00 0.00 C ATOM 506 O CYS A 37 7.900 -7.105 2.479 1.00 0.00 O ATOM 507 CB CYS A 37 5.091 -8.809 2.033 1.00 0.00 C ATOM 508 SG CYS A 37 4.251 -9.874 0.820 1.00 0.00 S ATOM 0 H CYS A 37 6.833 -10.445 3.751 1.00 0.00 H new ATOM 0 HA CYS A 37 7.060 -9.064 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.613 -8.938 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.950 -7.768 1.744 1.00 0.00 H new ATOM 513 N PRO A 38 7.053 -7.979 4.379 1.00 0.00 N ATOM 514 CA PRO A 38 7.641 -6.944 5.250 1.00 0.00 C ATOM 515 C PRO A 38 9.163 -7.070 5.382 1.00 0.00 C ATOM 516 O PRO A 38 9.709 -7.033 6.480 1.00 0.00 O ATOM 517 CB PRO A 38 6.963 -7.185 6.601 1.00 0.00 C ATOM 518 CG PRO A 38 6.604 -8.627 6.588 1.00 0.00 C ATOM 519 CD PRO A 38 6.259 -8.953 5.162 1.00 0.00 C ATOM 0 HA PRO A 38 7.480 -5.944 4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.633 -6.951 7.428 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.080 -6.558 6.719 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.435 -9.239 6.939 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.760 -8.825 7.249 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.524 -9.980 4.910 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.191 -8.844 4.973 1.00 0.00 H new ATOM 527 N ARG A 39 9.833 -7.214 4.248 1.00 0.00 N ATOM 528 CA ARG A 39 11.282 -7.337 4.211 1.00 0.00 C ATOM 529 C ARG A 39 11.920 -5.954 4.200 1.00 0.00 C ATOM 530 O ARG A 39 13.052 -5.773 4.641 1.00 0.00 O ATOM 531 CB ARG A 39 11.715 -8.127 2.973 1.00 0.00 C ATOM 532 CG ARG A 39 11.118 -9.525 2.906 1.00 0.00 C ATOM 533 CD ARG A 39 11.490 -10.232 1.612 1.00 0.00 C ATOM 534 NE ARG A 39 12.935 -10.436 1.487 1.00 0.00 N ATOM 535 CZ ARG A 39 13.518 -11.019 0.438 1.00 0.00 C ATOM 536 NH1 ARG A 39 12.781 -11.448 -0.583 1.00 0.00 N ATOM 537 NH2 ARG A 39 14.840 -11.170 0.410 1.00 0.00 N ATOM 0 H ARG A 39 9.389 -7.249 3.330 1.00 0.00 H new ATOM 0 HA ARG A 39 11.613 -7.873 5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.426 -7.574 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.802 -8.204 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.468 -10.112 3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.033 -9.462 2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.984 -11.196 1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.133 -9.646 0.765 1.00 0.00 H new ATOM 0 HE ARG A 39 13.532 -10.113 2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.768 -11.332 -0.565 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.229 -11.893 -1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.408 -10.840 1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.286 -11.616 -0.392 1.00 0.00 H new ATOM 550 N ASN A 40 11.170 -4.988 3.684 1.00 0.00 N ATOM 551 CA ASN A 40 11.624 -3.608 3.595 1.00 0.00 C ATOM 552 C ASN A 40 10.433 -2.724 3.242 1.00 0.00 C ATOM 553 O ASN A 40 9.335 -3.232 2.994 1.00 0.00 O ATOM 554 CB ASN A 40 12.729 -3.467 2.541 1.00 0.00 C ATOM 555 CG ASN A 40 13.714 -2.357 2.868 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.342 -1.197 3.021 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.985 -2.710 2.982 1.00 0.00 N ATOM 0 H ASN A 40 10.231 -5.140 3.316 1.00 0.00 H new ATOM 0 HA ASN A 40 12.040 -3.299 4.554 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.267 -4.411 2.456 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.276 -3.270 1.569 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.691 -2.008 3.204 1.00 0.00 H new ATOM 0 HD22 ASN A 40 15.258 -3.684 2.848 1.00 0.00 H new ATOM 564 N ALA A 41 10.645 -1.421 3.223 1.00 0.00 N ATOM 565 CA ALA A 41 9.585 -0.479 2.902 1.00 0.00 C ATOM 566 C ALA A 41 9.984 0.398 1.724 1.00 0.00 C ATOM 567 O ALA A 41 11.135 0.822 1.617 1.00 0.00 O ATOM 568 CB ALA A 41 9.258 0.378 4.114 1.00 0.00 C ATOM 0 H ALA A 41 11.546 -0.988 3.427 1.00 0.00 H new ATOM 0 HA ALA A 41 8.695 -1.043 2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.463 1.079 3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.930 -0.261 4.934 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.146 0.932 4.418 1.00 0.00 H new ATOM 574 N ASP A 42 9.029 0.669 0.848 1.00 0.00 N ATOM 575 CA ASP A 42 9.276 1.497 -0.322 1.00 0.00 C ATOM 576 C ASP A 42 9.284 2.970 0.058 1.00 0.00 C ATOM 577 O ASP A 42 8.321 3.473 0.635 1.00 0.00 O ATOM 578 CB ASP A 42 8.204 1.271 -1.392 1.00 0.00 C ATOM 579 CG ASP A 42 8.365 -0.031 -2.151 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.286 -1.103 -1.529 1.00 0.00 O ATOM 581 OD2 ASP A 42 8.548 0.029 -3.388 1.00 0.00 O ATOM 0 H ASP A 42 8.072 0.326 0.926 1.00 0.00 H new ATOM 0 HA ASP A 42 10.250 1.214 -0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.222 1.286 -0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.230 2.099 -2.100 1.00 0.00 H new ATOM 586 N PRO A 43 10.368 3.688 -0.274 1.00 0.00 N ATOM 587 CA PRO A 43 10.497 5.121 0.023 1.00 0.00 C ATOM 588 C PRO A 43 9.400 5.936 -0.657 1.00 0.00 C ATOM 589 O PRO A 43 9.005 6.999 -0.179 1.00 0.00 O ATOM 590 CB PRO A 43 11.872 5.492 -0.547 1.00 0.00 C ATOM 591 CG PRO A 43 12.601 4.198 -0.680 1.00 0.00 C ATOM 592 CD PRO A 43 11.554 3.163 -0.970 1.00 0.00 C ATOM 0 HA PRO A 43 10.403 5.330 1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.777 5.992 -1.511 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.402 6.176 0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.337 4.245 -1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.143 3.959 0.235 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.379 3.055 -2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.842 2.181 -0.593 1.00 0.00 H new ATOM 600 N ARG A 44 8.917 5.409 -1.779 1.00 0.00 N ATOM 601 CA ARG A 44 7.859 6.048 -2.555 1.00 0.00 C ATOM 602 C ARG A 44 6.540 6.060 -1.788 1.00 0.00 C ATOM 603 O ARG A 44 5.715 6.947 -1.979 1.00 0.00 O ATOM 604 CB ARG A 44 7.677 5.333 -3.899 1.00 0.00 C ATOM 605 CG ARG A 44 7.580 3.822 -3.774 1.00 0.00 C ATOM 606 CD ARG A 44 7.213 3.159 -5.092 1.00 0.00 C ATOM 607 NE ARG A 44 7.346 1.706 -5.012 1.00 0.00 N ATOM 608 CZ ARG A 44 6.873 0.847 -5.910 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.169 1.274 -6.955 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.101 -0.450 -5.741 1.00 0.00 N ATOM 0 H ARG A 44 9.247 4.529 -2.175 1.00 0.00 H new ATOM 0 HA ARG A 44 8.156 7.081 -2.737 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.775 5.708 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.514 5.583 -4.551 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.533 3.426 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.833 3.569 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.188 3.418 -5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.855 3.542 -5.885 1.00 0.00 H new ATOM 0 HE ARG A 44 7.839 1.322 -4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.987 2.270 -7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.812 0.605 -7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.632 -0.773 -4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.746 -1.123 -6.420 1.00 0.00 H new ATOM 623 N ILE A 45 6.343 5.075 -0.921 1.00 0.00 N ATOM 624 CA ILE A 45 5.120 4.993 -0.136 1.00 0.00 C ATOM 625 C ILE A 45 5.089 6.102 0.908 1.00 0.00 C ATOM 626 O ILE A 45 5.769 6.022 1.932 1.00 0.00 O ATOM 627 CB ILE A 45 4.996 3.627 0.580 1.00 0.00 C ATOM 628 CG1 ILE A 45 5.050 2.474 -0.428 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.710 3.563 1.392 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.820 2.355 -1.299 1.00 0.00 C ATOM 0 H ILE A 45 7.012 4.325 -0.745 1.00 0.00 H new ATOM 0 HA ILE A 45 4.283 5.105 -0.825 1.00 0.00 H new ATOM 0 HB ILE A 45 5.841 3.525 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.923 2.606 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.190 1.539 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.641 2.595 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.713 4.355 2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.854 3.693 0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.939 1.515 -1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.944 2.190 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.689 3.274 -1.871 1.00 0.00 H new ATOM 642 N ALA A 46 4.317 7.146 0.643 1.00 0.00 N ATOM 643 CA ALA A 46 4.225 8.254 1.569 1.00 0.00 C ATOM 644 C ALA A 46 2.980 8.159 2.430 1.00 0.00 C ATOM 645 O ALA A 46 3.031 8.424 3.622 1.00 0.00 O ATOM 646 CB ALA A 46 4.245 9.573 0.830 1.00 0.00 C ATOM 0 H ALA A 46 3.751 7.245 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 46 5.094 8.203 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.175 10.392 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.175 9.661 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.400 9.618 0.143 1.00 0.00 H new ATOM 652 N TYR A 47 1.856 7.799 1.823 1.00 0.00 N ATOM 653 CA TYR A 47 0.603 7.702 2.564 1.00 0.00 C ATOM 654 C TYR A 47 -0.383 6.772 1.870 1.00 0.00 C ATOM 655 O TYR A 47 -0.349 6.614 0.649 1.00 0.00 O ATOM 656 CB TYR A 47 -0.012 9.099 2.754 1.00 0.00 C ATOM 657 CG TYR A 47 0.019 9.970 1.513 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.796 9.700 0.421 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.877 11.060 1.434 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.756 10.489 -0.712 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.921 11.855 0.305 1.00 0.00 C ATOM 662 CZ TYR A 47 0.104 11.564 -0.765 1.00 0.00 C ATOM 663 OH TYR A 47 0.148 12.349 -1.893 1.00 0.00 O ATOM 0 H TYR A 47 1.785 7.572 0.831 1.00 0.00 H new ATOM 0 HA TYR A 47 0.823 7.278 3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.046 8.986 3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.520 9.611 3.556 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.472 8.859 0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.521 11.290 2.270 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.396 10.264 -1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.592 12.700 0.262 1.00 0.00 H new ATOM 0 HH TYR A 47 0.912 12.083 -2.447 1.00 0.00 H new ATOM 673 N GLY A 48 -1.252 6.153 2.656 1.00 0.00 N ATOM 674 CA GLY A 48 -2.231 5.240 2.102 1.00 0.00 C ATOM 675 C GLY A 48 -3.635 5.806 2.130 1.00 0.00 C ATOM 676 O GLY A 48 -4.142 6.174 3.186 1.00 0.00 O ATOM 0 H GLY A 48 -1.297 6.267 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.959 5.002 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.209 4.305 2.662 1.00 0.00 H new ATOM 680 N ILE A 49 -4.266 5.866 0.969 1.00 0.00 N ATOM 681 CA ILE A 49 -5.622 6.380 0.864 1.00 0.00 C ATOM 682 C ILE A 49 -6.628 5.238 0.955 1.00 0.00 C ATOM 683 O ILE A 49 -6.713 4.395 0.057 1.00 0.00 O ATOM 684 CB ILE A 49 -5.834 7.151 -0.459 1.00 0.00 C ATOM 685 CG1 ILE A 49 -4.813 8.287 -0.591 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.255 7.696 -0.543 1.00 0.00 C ATOM 687 CD1 ILE A 49 -4.882 9.311 0.525 1.00 0.00 C ATOM 0 H ILE A 49 -3.860 5.564 0.083 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.777 7.071 1.693 1.00 0.00 H new ATOM 0 HB ILE A 49 -5.685 6.457 -1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.811 7.860 -0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.968 8.792 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.383 8.235 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.965 6.870 -0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.435 8.373 0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.129 10.081 0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.871 9.768 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.696 8.821 1.481 1.00 0.00 H new ATOM 699 N CYS A 50 -7.384 5.211 2.039 1.00 0.00 N ATOM 700 CA CYS A 50 -8.385 4.176 2.250 1.00 0.00 C ATOM 701 C CYS A 50 -9.756 4.642 1.772 1.00 0.00 C ATOM 702 O CYS A 50 -10.157 5.777 2.027 1.00 0.00 O ATOM 703 CB CYS A 50 -8.447 3.786 3.727 1.00 0.00 C ATOM 704 SG CYS A 50 -6.955 2.934 4.332 1.00 0.00 S ATOM 0 H CYS A 50 -7.324 5.897 2.791 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.096 3.301 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.607 4.685 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.311 3.141 3.886 1.00 0.00 H new ATOM 709 N PRO A 51 -10.492 3.766 1.070 1.00 0.00 N ATOM 710 CA PRO A 51 -11.826 4.086 0.558 1.00 0.00 C ATOM 711 C PRO A 51 -12.848 4.232 1.682 1.00 0.00 C ATOM 712 O PRO A 51 -12.813 3.491 2.665 1.00 0.00 O ATOM 713 CB PRO A 51 -12.168 2.886 -0.331 1.00 0.00 C ATOM 714 CG PRO A 51 -11.342 1.767 0.203 1.00 0.00 C ATOM 715 CD PRO A 51 -10.080 2.392 0.727 1.00 0.00 C ATOM 0 HA PRO A 51 -11.845 5.038 0.027 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.231 2.650 -0.284 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.932 3.088 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.871 1.236 0.994 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -11.121 1.039 -0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.699 1.858 1.598 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.288 2.386 -0.022 1.00 0.00 H new ATOM 723 N LEU A 52 -13.753 5.187 1.531 1.00 0.00 N ATOM 724 CA LEU A 52 -14.784 5.434 2.530 1.00 0.00 C ATOM 725 C LEU A 52 -15.953 6.155 1.874 1.00 0.00 C ATOM 726 O LEU A 52 -17.114 5.798 2.077 1.00 0.00 O ATOM 727 CB LEU A 52 -14.204 6.271 3.686 1.00 0.00 C ATOM 728 CG LEU A 52 -14.943 6.181 5.032 1.00 0.00 C ATOM 729 CD1 LEU A 52 -16.275 6.917 4.989 1.00 0.00 C ATOM 730 CD2 LEU A 52 -15.152 4.727 5.431 1.00 0.00 C ATOM 0 H LEU A 52 -13.795 5.807 0.722 1.00 0.00 H new ATOM 0 HA LEU A 52 -15.137 4.487 2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -13.169 5.966 3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -14.185 7.316 3.376 1.00 0.00 H new ATOM 0 HG LEU A 52 -14.320 6.665 5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -16.769 6.832 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -16.102 7.969 4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -16.909 6.478 4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -15.676 4.683 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -15.745 4.222 4.668 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -14.185 4.233 5.525 1.00 0.00 H new ATOM 742 N ALA A 53 -15.626 7.156 1.072 1.00 0.00 N ATOM 743 CA ALA A 53 -16.613 7.938 0.354 1.00 0.00 C ATOM 744 C ALA A 53 -15.922 8.665 -0.784 1.00 0.00 C ATOM 745 O ALA A 53 -14.681 8.531 -0.881 1.00 0.00 O ATOM 746 CB ALA A 53 -17.300 8.928 1.286 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.610 9.350 -1.564 1.00 0.00 O ATOM 0 H ALA A 53 -14.664 7.448 0.902 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.382 7.277 -0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.037 9.504 0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -17.798 8.386 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -16.557 9.604 1.710 1.00 0.00 H new TER 753 ALA A 53