USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -1.86 K(o=-1.9,f=-9.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= 0.183 (180deg=0.00573) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.00949) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 39:sc= -0.482 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.418 K(o=-0.42,f=-1.8!) USER MOD Single : A 37 ASN : amide:sc= -0.869 K(o=-0.87,f=-4.5!) USER MOD Single : A 44 THR OG1 : rot -66:sc= 1.02 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.894 USER MOD Single : A 49 THR OG1 : rot -44:sc= 1.08 USER MOD Single : A 50 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.0819) USER MOD Single : A 51 THR OG1 : rot -160:sc= -4.12! USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.733 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 9.088 2.074 2.830 1.00 0.00 N ATOM 32 CA PHE A 3 7.980 2.450 1.900 1.00 0.00 C ATOM 33 C PHE A 3 6.710 2.764 2.696 1.00 0.00 C ATOM 34 O PHE A 3 6.670 2.599 3.901 1.00 0.00 O ATOM 35 CB PHE A 3 7.773 1.223 1.008 1.00 0.00 C ATOM 36 CG PHE A 3 9.036 0.952 0.222 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.603 1.965 -0.562 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.641 -0.310 0.279 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.774 1.716 -1.287 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.811 -0.559 -0.447 1.00 0.00 C ATOM 41 CZ PHE A 3 11.378 0.454 -1.230 1.00 0.00 C ATOM 0 HA PHE A 3 8.214 3.339 1.314 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.518 0.356 1.617 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.938 1.391 0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.137 2.938 -0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.204 -1.091 0.884 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.212 2.497 -1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.277 -1.532 -0.403 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.281 0.262 -1.790 1.00 0.00 H new ATOM 51 N LYS A 4 5.676 3.221 2.033 1.00 0.00 N ATOM 52 CA LYS A 4 4.409 3.554 2.753 1.00 0.00 C ATOM 53 C LYS A 4 3.193 3.282 1.867 1.00 0.00 C ATOM 54 O LYS A 4 3.291 3.246 0.659 1.00 0.00 O ATOM 55 CB LYS A 4 4.510 5.050 3.054 1.00 0.00 C ATOM 56 CG LYS A 4 3.408 5.449 4.038 1.00 0.00 C ATOM 57 CD LYS A 4 3.544 6.934 4.390 1.00 0.00 C ATOM 58 CE LYS A 4 2.153 7.568 4.508 1.00 0.00 C ATOM 59 NZ LYS A 4 2.187 8.346 5.778 1.00 0.00 N ATOM 0 H LYS A 4 5.655 3.377 1.025 1.00 0.00 H new ATOM 0 HA LYS A 4 4.286 2.952 3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.489 5.282 3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.415 5.624 2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.429 5.257 3.600 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.477 4.843 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.086 7.047 5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.124 7.447 3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.941 8.214 3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.374 6.806 4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.525 9.145 5.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.910 7.731 6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.149 8.706 5.939 1.00 0.00 H new ATOM 73 N LEU A 5 2.046 3.110 2.470 1.00 0.00 N ATOM 74 CA LEU A 5 0.798 2.859 1.690 1.00 0.00 C ATOM 75 C LEU A 5 -0.412 3.243 2.542 1.00 0.00 C ATOM 76 O LEU A 5 -0.490 2.905 3.708 1.00 0.00 O ATOM 77 CB LEU A 5 0.786 1.358 1.383 1.00 0.00 C ATOM 78 CG LEU A 5 0.080 1.113 0.035 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.946 0.216 -0.860 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.274 0.437 0.278 1.00 0.00 C ATOM 0 H LEU A 5 1.919 3.133 3.482 1.00 0.00 H new ATOM 0 HA LEU A 5 0.760 3.444 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.806 0.976 1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.272 0.818 2.178 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.074 2.071 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.437 0.050 -1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.905 0.701 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.112 -0.741 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.771 0.265 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.119 -0.516 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.896 1.081 0.900 1.00 0.00 H new ATOM 92 N ILE A 6 -1.346 3.957 1.974 1.00 0.00 N ATOM 93 CA ILE A 6 -2.549 4.379 2.751 1.00 0.00 C ATOM 94 C ILE A 6 -3.760 3.528 2.361 1.00 0.00 C ATOM 95 O ILE A 6 -3.990 3.256 1.199 1.00 0.00 O ATOM 96 CB ILE A 6 -2.757 5.848 2.367 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.530 6.667 2.804 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.020 6.401 3.043 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.359 6.609 4.328 1.00 0.00 C ATOM 0 H ILE A 6 -1.328 4.268 1.003 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.422 4.253 3.826 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.880 5.921 1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.635 6.280 2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.644 7.703 2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.156 7.445 2.762 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.887 5.823 2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.915 6.328 4.125 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.486 7.194 4.619 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.247 7.018 4.810 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.222 5.574 4.640 1.00 0.00 H new ATOM 111 N ILE A 7 -4.532 3.111 3.331 1.00 0.00 N ATOM 112 CA ILE A 7 -5.735 2.278 3.036 1.00 0.00 C ATOM 113 C ILE A 7 -6.925 3.182 2.704 1.00 0.00 C ATOM 114 O ILE A 7 -7.379 3.953 3.528 1.00 0.00 O ATOM 115 CB ILE A 7 -6.002 1.486 4.322 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.772 0.633 4.679 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.220 0.576 4.126 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.463 -0.359 3.551 1.00 0.00 C ATOM 0 H ILE A 7 -4.380 3.313 4.319 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.583 1.619 2.181 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.200 2.185 5.135 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.911 1.279 4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.954 0.092 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.406 0.015 5.042 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.093 1.183 3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.028 -0.118 3.308 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.590 -0.955 3.819 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.319 -1.017 3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.260 0.188 2.631 1.00 0.00 H new ATOM 130 N ASN A 8 -7.433 3.087 1.503 1.00 0.00 N ATOM 131 CA ASN A 8 -8.596 3.932 1.107 1.00 0.00 C ATOM 132 C ASN A 8 -9.796 3.041 0.786 1.00 0.00 C ATOM 133 O ASN A 8 -10.398 3.145 -0.266 1.00 0.00 O ATOM 134 CB ASN A 8 -8.132 4.688 -0.139 1.00 0.00 C ATOM 135 CG ASN A 8 -7.170 5.804 0.271 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.479 5.692 1.264 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.095 6.884 -0.457 1.00 0.00 N ATOM 0 H ASN A 8 -7.090 2.458 0.777 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.907 4.615 1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.639 4.004 -0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.990 5.108 -0.664 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.456 7.634 -0.192 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.675 6.978 -1.291 1.00 0.00 H new ATOM 144 N GLY A 9 -10.141 2.162 1.691 1.00 0.00 N ATOM 145 CA GLY A 9 -11.298 1.250 1.457 1.00 0.00 C ATOM 146 C GLY A 9 -12.600 1.977 1.793 1.00 0.00 C ATOM 147 O GLY A 9 -12.603 2.973 2.492 1.00 0.00 O ATOM 0 H GLY A 9 -9.668 2.037 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.311 0.922 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.200 0.356 2.073 1.00 0.00 H new ATOM 151 N LYS A 10 -13.706 1.486 1.295 1.00 0.00 N ATOM 152 CA LYS A 10 -15.020 2.139 1.572 1.00 0.00 C ATOM 153 C LYS A 10 -15.272 2.233 3.081 1.00 0.00 C ATOM 154 O LYS A 10 -15.964 3.119 3.548 1.00 0.00 O ATOM 155 CB LYS A 10 -16.063 1.234 0.912 1.00 0.00 C ATOM 156 CG LYS A 10 -15.838 1.217 -0.601 1.00 0.00 C ATOM 157 CD LYS A 10 -17.093 0.691 -1.300 1.00 0.00 C ATOM 158 CE LYS A 10 -17.178 1.281 -2.710 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.627 1.247 -3.054 1.00 0.00 N ATOM 0 H LYS A 10 -13.755 0.656 0.705 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.056 3.157 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.989 0.223 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.067 1.594 1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.606 2.221 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.983 0.587 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.064 -0.397 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.981 0.960 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.790 2.299 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.590 0.697 -3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.766 1.636 -4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.967 0.265 -3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.160 1.817 -2.367 1.00 0.00 H new ATOM 173 N THR A 11 -14.717 1.325 3.842 1.00 0.00 N ATOM 174 CA THR A 11 -14.921 1.353 5.322 1.00 0.00 C ATOM 175 C THR A 11 -13.575 1.258 6.047 1.00 0.00 C ATOM 176 O THR A 11 -13.333 1.954 7.015 1.00 0.00 O ATOM 177 CB THR A 11 -15.782 0.127 5.627 1.00 0.00 C ATOM 178 OG1 THR A 11 -16.855 0.061 4.699 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.338 0.232 7.048 1.00 0.00 C ATOM 0 H THR A 11 -14.130 0.564 3.502 1.00 0.00 H new ATOM 0 HA THR A 11 -15.394 2.277 5.655 1.00 0.00 H new ATOM 0 HB THR A 11 -15.174 -0.774 5.544 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.407 -0.725 4.892 1.00 0.00 H new ATOM 0 HG21 THR A 11 -16.952 -0.643 7.264 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.513 0.281 7.759 1.00 0.00 H new ATOM 0 HG23 THR A 11 -16.946 1.132 7.135 1.00 0.00 H new ATOM 187 N LEU A 12 -12.702 0.399 5.584 1.00 0.00 N ATOM 188 CA LEU A 12 -11.368 0.251 6.242 1.00 0.00 C ATOM 189 C LEU A 12 -10.409 1.338 5.745 1.00 0.00 C ATOM 190 O LEU A 12 -10.427 1.707 4.586 1.00 0.00 O ATOM 191 CB LEU A 12 -10.871 -1.134 5.827 1.00 0.00 C ATOM 192 CG LEU A 12 -11.773 -2.205 6.442 1.00 0.00 C ATOM 193 CD1 LEU A 12 -11.777 -3.446 5.548 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.246 -2.579 7.829 1.00 0.00 C ATOM 0 H LEU A 12 -12.856 -0.207 4.778 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.429 0.353 7.325 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.873 -1.222 4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.842 -1.277 6.157 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.788 -1.818 6.529 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.420 -4.209 5.987 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.151 -3.181 4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.762 -3.834 5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.888 -3.342 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.231 -2.966 7.740 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.243 -1.696 8.468 1.00 0.00 H new ATOM 206 N LYS A 13 -9.576 1.850 6.616 1.00 0.00 N ATOM 207 CA LYS A 13 -8.613 2.915 6.201 1.00 0.00 C ATOM 208 C LYS A 13 -7.417 2.956 7.158 1.00 0.00 C ATOM 209 O LYS A 13 -7.376 2.245 8.145 1.00 0.00 O ATOM 210 CB LYS A 13 -9.408 4.219 6.280 1.00 0.00 C ATOM 211 CG LYS A 13 -10.200 4.413 4.985 1.00 0.00 C ATOM 212 CD LYS A 13 -10.459 5.904 4.762 1.00 0.00 C ATOM 213 CE LYS A 13 -11.727 6.082 3.924 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.846 6.035 4.905 1.00 0.00 N ATOM 0 H LYS A 13 -9.521 1.576 7.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.212 2.740 5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.086 4.193 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.733 5.060 6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.646 4.000 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.145 3.873 5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.569 6.412 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.608 6.360 4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.714 7.029 3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.822 5.292 3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.674 5.585 4.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.555 5.485 5.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.092 7.002 5.198 1.00 0.00 H new ATOM 228 N GLY A 14 -6.446 3.785 6.869 1.00 0.00 N ATOM 229 CA GLY A 14 -5.247 3.884 7.750 1.00 0.00 C ATOM 230 C GLY A 14 -3.983 3.958 6.889 1.00 0.00 C ATOM 231 O GLY A 14 -4.053 4.095 5.682 1.00 0.00 O ATOM 0 H GLY A 14 -6.434 4.400 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.320 4.768 8.383 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.198 3.020 8.413 1.00 0.00 H new ATOM 235 N GLU A 15 -2.829 3.868 7.502 1.00 0.00 N ATOM 236 CA GLU A 15 -1.553 3.933 6.724 1.00 0.00 C ATOM 237 C GLU A 15 -0.651 2.749 7.086 1.00 0.00 C ATOM 238 O GLU A 15 -0.821 2.125 8.117 1.00 0.00 O ATOM 239 CB GLU A 15 -0.899 5.260 7.130 1.00 0.00 C ATOM 240 CG GLU A 15 -0.667 5.290 8.645 1.00 0.00 C ATOM 241 CD GLU A 15 0.094 6.564 9.019 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.058 6.875 8.340 1.00 0.00 O ATOM 243 OE2 GLU A 15 -0.301 7.205 9.979 1.00 0.00 O ATOM 0 H GLU A 15 -2.715 3.752 8.509 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.724 3.882 5.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.049 5.382 6.606 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.536 6.094 6.835 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.621 5.256 9.171 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.101 4.411 8.955 1.00 0.00 H new ATOM 250 N THR A 16 0.305 2.435 6.245 1.00 0.00 N ATOM 251 CA THR A 16 1.218 1.287 6.542 1.00 0.00 C ATOM 252 C THR A 16 2.548 1.443 5.797 1.00 0.00 C ATOM 253 O THR A 16 2.609 2.028 4.735 1.00 0.00 O ATOM 254 CB THR A 16 0.471 0.040 6.053 1.00 0.00 C ATOM 255 OG1 THR A 16 1.280 -1.107 6.272 1.00 0.00 O ATOM 256 CG2 THR A 16 0.155 0.162 4.557 1.00 0.00 C ATOM 0 H THR A 16 0.492 2.922 5.369 1.00 0.00 H new ATOM 0 HA THR A 16 1.460 1.228 7.603 1.00 0.00 H new ATOM 0 HB THR A 16 -0.464 -0.054 6.605 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.805 -1.906 5.962 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.375 -0.730 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.469 1.040 4.387 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.084 0.263 3.996 1.00 0.00 H new ATOM 264 N THR A 17 3.609 0.910 6.347 1.00 0.00 N ATOM 265 CA THR A 17 4.939 1.007 5.676 1.00 0.00 C ATOM 266 C THR A 17 5.664 -0.335 5.764 1.00 0.00 C ATOM 267 O THR A 17 5.382 -1.143 6.630 1.00 0.00 O ATOM 268 CB THR A 17 5.715 2.069 6.453 1.00 0.00 C ATOM 269 OG1 THR A 17 5.688 1.753 7.838 1.00 0.00 O ATOM 270 CG2 THR A 17 5.085 3.444 6.230 1.00 0.00 C ATOM 0 H THR A 17 3.611 0.410 7.236 1.00 0.00 H new ATOM 0 HA THR A 17 4.844 1.265 4.621 1.00 0.00 H new ATOM 0 HB THR A 17 6.746 2.089 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.187 2.432 8.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.644 4.195 6.788 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.110 3.688 5.168 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.051 3.431 6.575 1.00 0.00 H new ATOM 278 N THR A 18 6.597 -0.578 4.880 1.00 0.00 N ATOM 279 CA THR A 18 7.343 -1.861 4.912 1.00 0.00 C ATOM 280 C THR A 18 8.823 -1.597 4.570 1.00 0.00 C ATOM 281 O THR A 18 9.182 -0.535 4.097 1.00 0.00 O ATOM 282 CB THR A 18 6.610 -2.753 3.869 1.00 0.00 C ATOM 283 OG1 THR A 18 5.885 -3.759 4.560 1.00 0.00 O ATOM 284 CG2 THR A 18 7.588 -3.427 2.902 1.00 0.00 C ATOM 0 H THR A 18 6.872 0.063 4.136 1.00 0.00 H new ATOM 0 HA THR A 18 7.358 -2.353 5.885 1.00 0.00 H new ATOM 0 HB THR A 18 5.946 -2.115 3.286 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.496 -3.380 5.376 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.033 -4.040 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.150 -2.665 2.362 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.278 -4.057 3.463 1.00 0.00 H new ATOM 292 N GLU A 19 9.670 -2.567 4.800 1.00 0.00 N ATOM 293 CA GLU A 19 11.119 -2.400 4.484 1.00 0.00 C ATOM 294 C GLU A 19 11.561 -3.495 3.512 1.00 0.00 C ATOM 295 O GLU A 19 11.526 -4.668 3.832 1.00 0.00 O ATOM 296 CB GLU A 19 11.840 -2.547 5.824 1.00 0.00 C ATOM 297 CG GLU A 19 13.342 -2.326 5.623 1.00 0.00 C ATOM 298 CD GLU A 19 14.126 -3.242 6.565 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.313 -4.396 6.217 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.526 -2.774 7.618 1.00 0.00 O ATOM 0 H GLU A 19 9.418 -3.473 5.196 1.00 0.00 H new ATOM 0 HA GLU A 19 11.337 -1.441 4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.448 -1.825 6.541 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.660 -3.539 6.239 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.615 -2.532 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.596 -1.284 5.818 1.00 0.00 H new ATOM 307 N ALA A 20 11.966 -3.121 2.324 1.00 0.00 N ATOM 308 CA ALA A 20 12.400 -4.142 1.324 1.00 0.00 C ATOM 309 C ALA A 20 13.410 -3.542 0.343 1.00 0.00 C ATOM 310 O ALA A 20 13.711 -2.365 0.389 1.00 0.00 O ATOM 311 CB ALA A 20 11.117 -4.537 0.592 1.00 0.00 C ATOM 0 H ALA A 20 12.015 -2.154 2.004 1.00 0.00 H new ATOM 0 HA ALA A 20 12.890 -4.995 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.346 -5.288 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.403 -4.947 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.686 -3.658 0.112 1.00 0.00 H new ATOM 317 N VAL A 21 13.933 -4.351 -0.545 1.00 0.00 N ATOM 318 CA VAL A 21 14.929 -3.844 -1.541 1.00 0.00 C ATOM 319 C VAL A 21 14.322 -2.709 -2.376 1.00 0.00 C ATOM 320 O VAL A 21 14.975 -1.726 -2.671 1.00 0.00 O ATOM 321 CB VAL A 21 15.270 -5.049 -2.429 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.872 -6.162 -1.569 1.00 0.00 C ATOM 323 CG2 VAL A 21 14.004 -5.574 -3.123 1.00 0.00 C ATOM 0 H VAL A 21 13.713 -5.344 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 21 15.817 -3.438 -1.057 1.00 0.00 H new ATOM 0 HB VAL A 21 15.988 -4.736 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 16.114 -7.018 -2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.779 -5.798 -1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.152 -6.464 -0.808 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.260 -6.428 -3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.277 -5.881 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.575 -4.786 -3.742 1.00 0.00 H new ATOM 333 N ASP A 22 13.076 -2.841 -2.752 1.00 0.00 N ATOM 334 CA ASP A 22 12.408 -1.781 -3.564 1.00 0.00 C ATOM 335 C ASP A 22 10.910 -1.767 -3.257 1.00 0.00 C ATOM 336 O ASP A 22 10.369 -2.726 -2.738 1.00 0.00 O ATOM 337 CB ASP A 22 12.649 -2.173 -5.025 1.00 0.00 C ATOM 338 CG ASP A 22 14.151 -2.213 -5.312 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.753 -1.153 -5.363 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.674 -3.303 -5.476 1.00 0.00 O ATOM 0 H ASP A 22 12.488 -3.644 -2.529 1.00 0.00 H new ATOM 0 HA ASP A 22 12.798 -0.787 -3.347 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.205 -3.148 -5.227 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.162 -1.458 -5.688 1.00 0.00 H new ATOM 345 N ALA A 23 10.235 -0.692 -3.576 1.00 0.00 N ATOM 346 CA ALA A 23 8.766 -0.622 -3.304 1.00 0.00 C ATOM 347 C ALA A 23 8.034 -1.714 -4.087 1.00 0.00 C ATOM 348 O ALA A 23 6.986 -2.179 -3.681 1.00 0.00 O ATOM 349 CB ALA A 23 8.329 0.766 -3.776 1.00 0.00 C ATOM 0 H ALA A 23 10.636 0.139 -4.012 1.00 0.00 H new ATOM 0 HA ALA A 23 8.536 -0.776 -2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.259 0.888 -3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.874 1.528 -3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.542 0.872 -4.840 1.00 0.00 H new ATOM 355 N ALA A 24 8.585 -2.134 -5.200 1.00 0.00 N ATOM 356 CA ALA A 24 7.927 -3.209 -6.006 1.00 0.00 C ATOM 357 C ALA A 24 7.812 -4.482 -5.164 1.00 0.00 C ATOM 358 O ALA A 24 6.772 -5.110 -5.112 1.00 0.00 O ATOM 359 CB ALA A 24 8.849 -3.440 -7.205 1.00 0.00 C ATOM 0 H ALA A 24 9.461 -1.779 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 24 6.921 -2.934 -6.323 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.429 -4.218 -7.842 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.943 -2.516 -7.775 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.833 -3.751 -6.853 1.00 0.00 H new ATOM 365 N THR A 25 8.874 -4.852 -4.494 1.00 0.00 N ATOM 366 CA THR A 25 8.837 -6.076 -3.637 1.00 0.00 C ATOM 367 C THR A 25 7.903 -5.840 -2.444 1.00 0.00 C ATOM 368 O THR A 25 7.049 -6.659 -2.139 1.00 0.00 O ATOM 369 CB THR A 25 10.292 -6.287 -3.174 1.00 0.00 C ATOM 370 OG1 THR A 25 11.077 -6.710 -4.281 1.00 0.00 O ATOM 371 CG2 THR A 25 10.357 -7.352 -2.070 1.00 0.00 C ATOM 0 H THR A 25 9.767 -4.358 -4.504 1.00 0.00 H new ATOM 0 HA THR A 25 8.460 -6.952 -4.166 1.00 0.00 H new ATOM 0 HB THR A 25 10.676 -5.347 -2.778 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.894 -7.143 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.392 -7.488 -1.756 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.758 -7.030 -1.218 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.967 -8.296 -2.451 1.00 0.00 H new ATOM 379 N ALA A 26 8.062 -4.731 -1.763 1.00 0.00 N ATOM 380 CA ALA A 26 7.190 -4.451 -0.585 1.00 0.00 C ATOM 381 C ALA A 26 5.724 -4.421 -1.011 1.00 0.00 C ATOM 382 O ALA A 26 4.914 -5.168 -0.509 1.00 0.00 O ATOM 383 CB ALA A 26 7.616 -3.075 -0.064 1.00 0.00 C ATOM 0 H ALA A 26 8.755 -4.012 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 26 7.293 -5.219 0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.011 -2.811 0.804 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.667 -3.104 0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.473 -2.330 -0.846 1.00 0.00 H new ATOM 389 N GLU A 27 5.386 -3.552 -1.935 1.00 0.00 N ATOM 390 CA GLU A 27 3.966 -3.430 -2.412 1.00 0.00 C ATOM 391 C GLU A 27 3.294 -4.800 -2.602 1.00 0.00 C ATOM 392 O GLU A 27 2.116 -4.955 -2.337 1.00 0.00 O ATOM 393 CB GLU A 27 4.059 -2.688 -3.747 1.00 0.00 C ATOM 394 CG GLU A 27 2.652 -2.388 -4.268 1.00 0.00 C ATOM 395 CD GLU A 27 2.673 -2.338 -5.797 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.191 -3.268 -6.393 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.171 -1.370 -6.346 1.00 0.00 O ATOM 0 H GLU A 27 6.041 -2.913 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 27 3.353 -2.904 -1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.616 -1.760 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.605 -3.291 -4.472 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.956 -3.155 -3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.299 -1.438 -3.867 1.00 0.00 H new ATOM 404 N LYS A 28 4.035 -5.797 -3.027 1.00 0.00 N ATOM 405 CA LYS A 28 3.427 -7.156 -3.191 1.00 0.00 C ATOM 406 C LYS A 28 2.969 -7.647 -1.818 1.00 0.00 C ATOM 407 O LYS A 28 1.873 -8.148 -1.656 1.00 0.00 O ATOM 408 CB LYS A 28 4.544 -8.047 -3.738 1.00 0.00 C ATOM 409 CG LYS A 28 5.015 -7.514 -5.091 1.00 0.00 C ATOM 410 CD LYS A 28 6.458 -7.961 -5.338 1.00 0.00 C ATOM 411 CE LYS A 28 6.458 -9.265 -6.138 1.00 0.00 C ATOM 412 NZ LYS A 28 7.874 -9.458 -6.557 1.00 0.00 N ATOM 0 H LYS A 28 5.025 -5.730 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 28 2.567 -7.160 -3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.378 -8.073 -3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.186 -9.071 -3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.367 -7.884 -5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.952 -6.426 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.001 -7.188 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.973 -8.105 -4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.108 -10.100 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.796 -9.199 -7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.956 -10.334 -7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.177 -8.651 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.479 -9.524 -5.714 1.00 0.00 H new ATOM 426 N VAL A 29 3.801 -7.465 -0.825 1.00 0.00 N ATOM 427 CA VAL A 29 3.422 -7.874 0.561 1.00 0.00 C ATOM 428 C VAL A 29 2.302 -6.952 1.051 1.00 0.00 C ATOM 429 O VAL A 29 1.398 -7.376 1.745 1.00 0.00 O ATOM 430 CB VAL A 29 4.711 -7.696 1.392 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.398 -7.643 2.897 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.652 -8.870 1.116 1.00 0.00 C ATOM 0 H VAL A 29 4.728 -7.050 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 29 3.053 -8.897 0.633 1.00 0.00 H new ATOM 0 HB VAL A 29 5.180 -6.755 1.104 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.325 -7.517 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.734 -6.803 3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.914 -8.571 3.201 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.564 -8.750 1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.162 -9.803 1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.901 -8.895 0.055 1.00 0.00 H new ATOM 442 N LEU A 30 2.362 -5.691 0.702 1.00 0.00 N ATOM 443 CA LEU A 30 1.301 -4.750 1.155 1.00 0.00 C ATOM 444 C LEU A 30 -0.016 -5.159 0.503 1.00 0.00 C ATOM 445 O LEU A 30 -1.073 -5.035 1.086 1.00 0.00 O ATOM 446 CB LEU A 30 1.758 -3.356 0.687 1.00 0.00 C ATOM 447 CG LEU A 30 2.882 -2.760 1.584 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.283 -2.027 2.779 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.848 -3.826 2.114 1.00 0.00 C ATOM 0 H LEU A 30 3.096 -5.278 0.127 1.00 0.00 H new ATOM 0 HA LEU A 30 1.149 -4.755 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.115 -3.421 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.903 -2.680 0.685 1.00 0.00 H new ATOM 0 HG LEU A 30 3.440 -2.073 0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.085 -1.618 3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.646 -1.216 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.690 -2.723 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.610 -3.351 2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.296 -4.552 2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.326 -4.333 1.276 1.00 0.00 H new ATOM 461 N LYS A 31 0.051 -5.697 -0.692 1.00 0.00 N ATOM 462 CA LYS A 31 -1.189 -6.173 -1.376 1.00 0.00 C ATOM 463 C LYS A 31 -1.788 -7.294 -0.537 1.00 0.00 C ATOM 464 O LYS A 31 -2.976 -7.344 -0.285 1.00 0.00 O ATOM 465 CB LYS A 31 -0.723 -6.737 -2.717 1.00 0.00 C ATOM 466 CG LYS A 31 -1.868 -6.670 -3.736 1.00 0.00 C ATOM 467 CD LYS A 31 -2.886 -7.787 -3.458 1.00 0.00 C ATOM 468 CE LYS A 31 -2.191 -9.155 -3.517 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.989 -9.961 -4.484 1.00 0.00 N ATOM 0 H LYS A 31 0.913 -5.826 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.931 -5.386 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.134 -6.171 -3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.394 -7.769 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.358 -5.698 -3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.472 -6.771 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.339 -7.642 -2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.692 -7.747 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.157 -9.057 -3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.169 -9.628 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.571 -10.909 -4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.967 -10.045 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.986 -9.492 -5.412 1.00 0.00 H new ATOM 483 N GLN A 32 -0.943 -8.185 -0.085 1.00 0.00 N ATOM 484 CA GLN A 32 -1.415 -9.315 0.769 1.00 0.00 C ATOM 485 C GLN A 32 -2.159 -8.755 1.986 1.00 0.00 C ATOM 486 O GLN A 32 -3.189 -9.263 2.386 1.00 0.00 O ATOM 487 CB GLN A 32 -0.151 -10.051 1.197 1.00 0.00 C ATOM 488 CG GLN A 32 0.106 -11.224 0.248 1.00 0.00 C ATOM 489 CD GLN A 32 1.356 -11.983 0.700 1.00 0.00 C ATOM 490 OE1 GLN A 32 2.430 -11.776 0.172 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.259 -12.859 1.663 1.00 0.00 N ATOM 0 H GLN A 32 0.060 -8.178 -0.272 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.102 -9.980 0.246 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.700 -9.369 1.188 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.258 -10.414 2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.755 -11.893 0.238 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.238 -10.859 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.357 -13.032 2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.086 -13.370 1.973 1.00 0.00 H new ATOM 500 N TYR A 33 -1.654 -7.683 2.551 1.00 0.00 N ATOM 501 CA TYR A 33 -2.343 -7.049 3.716 1.00 0.00 C ATOM 502 C TYR A 33 -3.712 -6.537 3.252 1.00 0.00 C ATOM 503 O TYR A 33 -4.707 -6.673 3.937 1.00 0.00 O ATOM 504 CB TYR A 33 -1.430 -5.889 4.136 1.00 0.00 C ATOM 505 CG TYR A 33 -2.092 -5.098 5.231 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.053 -5.571 6.540 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.754 -3.903 4.931 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.675 -4.853 7.560 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.377 -3.180 5.951 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.339 -3.654 7.269 1.00 0.00 C ATOM 511 OH TYR A 33 -3.955 -2.942 8.278 1.00 0.00 O ATOM 0 H TYR A 33 -0.794 -7.221 2.254 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.511 -7.734 4.547 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.470 -6.274 4.481 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.226 -5.245 3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.541 -6.495 6.765 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.783 -3.540 3.914 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.645 -5.221 8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.888 -2.256 5.724 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.367 -2.135 7.904 1.00 0.00 H new ATOM 521 N ILE A 34 -3.754 -5.964 2.078 1.00 0.00 N ATOM 522 CA ILE A 34 -5.046 -5.449 1.528 1.00 0.00 C ATOM 523 C ILE A 34 -5.993 -6.629 1.270 1.00 0.00 C ATOM 524 O ILE A 34 -7.201 -6.487 1.303 1.00 0.00 O ATOM 525 CB ILE A 34 -4.668 -4.758 0.211 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.675 -3.605 0.500 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.932 -4.242 -0.500 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.397 -2.351 1.006 1.00 0.00 C ATOM 0 H ILE A 34 -2.945 -5.829 1.472 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.555 -4.765 2.207 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.183 -5.474 -0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.946 -3.930 1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.121 -3.365 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.651 -3.754 -1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.596 -5.079 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.445 -3.527 0.143 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.668 -1.564 1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.108 -2.011 0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.930 -2.585 1.928 1.00 0.00 H new ATOM 540 N ASN A 35 -5.444 -7.792 1.014 1.00 0.00 N ATOM 541 CA ASN A 35 -6.295 -8.994 0.752 1.00 0.00 C ATOM 542 C ASN A 35 -7.189 -9.283 1.961 1.00 0.00 C ATOM 543 O ASN A 35 -8.319 -9.711 1.819 1.00 0.00 O ATOM 544 CB ASN A 35 -5.309 -10.143 0.530 1.00 0.00 C ATOM 545 CG ASN A 35 -6.045 -11.339 -0.077 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.196 -11.578 0.229 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.424 -12.105 -0.932 1.00 0.00 N ATOM 0 H ASN A 35 -4.439 -7.960 0.975 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.953 -8.852 -0.105 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.505 -9.823 -0.133 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.848 -10.428 1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.905 -12.905 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.458 -11.904 -1.189 1.00 0.00 H new ATOM 554 N ASP A 36 -6.689 -9.048 3.148 1.00 0.00 N ATOM 555 CA ASP A 36 -7.504 -9.303 4.375 1.00 0.00 C ATOM 556 C ASP A 36 -8.589 -8.233 4.516 1.00 0.00 C ATOM 557 O ASP A 36 -9.673 -8.497 5.002 1.00 0.00 O ATOM 558 CB ASP A 36 -6.516 -9.221 5.540 1.00 0.00 C ATOM 559 CG ASP A 36 -7.067 -10.002 6.734 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.012 -11.221 6.696 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.534 -9.369 7.667 1.00 0.00 O ATOM 0 H ASP A 36 -5.750 -8.690 3.321 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.008 -10.269 4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.550 -9.628 5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.351 -8.180 5.818 1.00 0.00 H new ATOM 566 N ASN A 37 -8.303 -7.029 4.091 1.00 0.00 N ATOM 567 CA ASN A 37 -9.312 -5.932 4.193 1.00 0.00 C ATOM 568 C ASN A 37 -10.292 -6.009 3.019 1.00 0.00 C ATOM 569 O ASN A 37 -11.437 -5.612 3.129 1.00 0.00 O ATOM 570 CB ASN A 37 -8.501 -4.638 4.130 1.00 0.00 C ATOM 571 CG ASN A 37 -7.582 -4.551 5.350 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.929 -5.513 5.703 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.503 -3.430 6.014 1.00 0.00 N ATOM 0 H ASN A 37 -7.411 -6.758 3.676 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.902 -5.997 5.107 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.911 -4.611 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.170 -3.778 4.104 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.893 -3.362 6.829 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.051 -2.622 5.718 1.00 0.00 H new ATOM 580 N GLY A 38 -9.849 -6.519 1.898 1.00 0.00 N ATOM 581 CA GLY A 38 -10.746 -6.628 0.710 1.00 0.00 C ATOM 582 C GLY A 38 -10.875 -5.260 0.040 1.00 0.00 C ATOM 583 O GLY A 38 -11.961 -4.826 -0.297 1.00 0.00 O ATOM 0 H GLY A 38 -8.900 -6.866 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.344 -7.354 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.728 -6.989 1.015 1.00 0.00 H new ATOM 587 N ILE A 39 -9.774 -4.579 -0.157 1.00 0.00 N ATOM 588 CA ILE A 39 -9.826 -3.234 -0.808 1.00 0.00 C ATOM 589 C ILE A 39 -8.924 -3.214 -2.047 1.00 0.00 C ATOM 590 O ILE A 39 -7.769 -2.839 -1.977 1.00 0.00 O ATOM 591 CB ILE A 39 -9.310 -2.254 0.255 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.200 -2.323 1.509 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.323 -0.827 -0.305 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.650 -1.962 1.157 1.00 0.00 C ATOM 0 H ILE A 39 -8.841 -4.897 0.105 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.830 -2.974 -1.142 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.290 -2.528 0.524 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.161 -3.325 1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -9.822 -1.639 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -8.956 -0.135 0.453 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.681 -0.775 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.341 -0.554 -0.582 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.266 -2.016 2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.685 -0.950 0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.029 -2.663 0.414 1.00 0.00 H new ATOM 606 N ASP A 40 -9.448 -3.614 -3.177 1.00 0.00 N ATOM 607 CA ASP A 40 -8.630 -3.622 -4.428 1.00 0.00 C ATOM 608 C ASP A 40 -9.185 -2.604 -5.428 1.00 0.00 C ATOM 609 O ASP A 40 -10.346 -2.646 -5.789 1.00 0.00 O ATOM 610 CB ASP A 40 -8.763 -5.042 -4.978 1.00 0.00 C ATOM 611 CG ASP A 40 -7.651 -5.919 -4.400 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.505 -5.702 -4.759 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.963 -6.792 -3.607 1.00 0.00 O ATOM 0 H ASP A 40 -10.409 -3.936 -3.288 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.590 -3.352 -4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.738 -5.454 -4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.702 -5.029 -6.066 1.00 0.00 H new ATOM 618 N GLY A 41 -8.361 -1.690 -5.876 1.00 0.00 N ATOM 619 CA GLY A 41 -8.831 -0.665 -6.854 1.00 0.00 C ATOM 620 C GLY A 41 -7.624 0.010 -7.509 1.00 0.00 C ATOM 621 O GLY A 41 -6.988 -0.550 -8.382 1.00 0.00 O ATOM 0 H GLY A 41 -7.381 -1.610 -5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.456 -1.133 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.447 0.079 -6.349 1.00 0.00 H new ATOM 625 N GLU A 42 -7.307 1.211 -7.093 1.00 0.00 N ATOM 626 CA GLU A 42 -6.141 1.931 -7.687 1.00 0.00 C ATOM 627 C GLU A 42 -5.189 2.399 -6.586 1.00 0.00 C ATOM 628 O GLU A 42 -5.595 3.039 -5.634 1.00 0.00 O ATOM 629 CB GLU A 42 -6.747 3.129 -8.419 1.00 0.00 C ATOM 630 CG GLU A 42 -7.636 2.634 -9.561 1.00 0.00 C ATOM 631 CD GLU A 42 -8.694 3.692 -9.880 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.387 4.104 -8.964 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.794 4.073 -11.035 1.00 0.00 O ATOM 0 H GLU A 42 -7.807 1.724 -6.367 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.561 1.295 -8.356 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.331 3.735 -7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.955 3.767 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.031 2.431 -10.445 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.117 1.696 -9.282 1.00 0.00 H new ATOM 640 N TRP A 43 -3.926 2.075 -6.708 1.00 0.00 N ATOM 641 CA TRP A 43 -2.938 2.490 -5.668 1.00 0.00 C ATOM 642 C TRP A 43 -2.184 3.739 -6.105 1.00 0.00 C ATOM 643 O TRP A 43 -2.071 4.695 -5.372 1.00 0.00 O ATOM 644 CB TRP A 43 -1.953 1.325 -5.554 1.00 0.00 C ATOM 645 CG TRP A 43 -2.558 0.164 -4.828 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.867 -0.189 -4.819 1.00 0.00 C ATOM 647 CD2 TRP A 43 -1.870 -0.809 -4.004 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.014 -1.329 -4.052 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.811 -1.743 -3.522 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.527 -0.964 -3.635 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.431 -2.799 -2.699 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.139 -2.025 -2.804 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.089 -2.939 -2.336 1.00 0.00 C ATOM 0 H TRP A 43 -3.537 1.540 -7.485 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.434 2.718 -4.724 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.643 1.011 -6.551 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.056 1.656 -5.030 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.663 0.334 -5.327 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.903 -1.805 -3.897 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.213 -0.263 -3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.167 -3.505 -2.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.898 -2.137 -2.524 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.785 -3.753 -1.694 1.00 0.00 H new ATOM 664 N THR A 44 -1.648 3.701 -7.289 1.00 0.00 N ATOM 665 CA THR A 44 -0.844 4.849 -7.834 1.00 0.00 C ATOM 666 C THR A 44 0.391 5.069 -6.956 1.00 0.00 C ATOM 667 O THR A 44 0.307 5.114 -5.744 1.00 0.00 O ATOM 668 CB THR A 44 -1.738 6.113 -7.856 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.718 6.754 -6.586 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.185 5.763 -8.236 1.00 0.00 C ATOM 0 H THR A 44 -1.730 2.907 -7.924 1.00 0.00 H new ATOM 0 HA THR A 44 -0.508 4.633 -8.848 1.00 0.00 H new ATOM 0 HB THR A 44 -1.338 6.791 -8.610 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.140 6.173 -5.920 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.789 6.670 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.201 5.308 -9.227 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.593 5.061 -7.508 1.00 0.00 H new ATOM 678 N TYR A 45 1.541 5.193 -7.564 1.00 0.00 N ATOM 679 CA TYR A 45 2.791 5.394 -6.772 1.00 0.00 C ATOM 680 C TYR A 45 3.209 6.869 -6.798 1.00 0.00 C ATOM 681 O TYR A 45 2.898 7.595 -7.724 1.00 0.00 O ATOM 682 CB TYR A 45 3.843 4.525 -7.473 1.00 0.00 C ATOM 683 CG TYR A 45 5.175 4.644 -6.763 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.256 4.466 -5.376 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.331 4.934 -7.498 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.491 4.577 -4.726 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.565 5.045 -6.849 1.00 0.00 C ATOM 688 CZ TYR A 45 7.645 4.867 -5.462 1.00 0.00 C ATOM 689 OH TYR A 45 8.863 4.977 -4.822 1.00 0.00 O ATOM 0 H TYR A 45 1.669 5.164 -8.575 1.00 0.00 H new ATOM 0 HA TYR A 45 2.664 5.122 -5.724 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.519 3.484 -7.482 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.948 4.835 -8.513 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.365 4.243 -4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.270 5.072 -8.567 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.553 4.439 -3.657 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.456 5.268 -7.417 1.00 0.00 H new ATOM 0 HH TYR A 45 9.561 5.181 -5.479 1.00 0.00 H new ATOM 699 N ASP A 46 3.927 7.308 -5.795 1.00 0.00 N ATOM 700 CA ASP A 46 4.390 8.728 -5.760 1.00 0.00 C ATOM 701 C ASP A 46 5.874 8.778 -5.383 1.00 0.00 C ATOM 702 O ASP A 46 6.286 8.247 -4.368 1.00 0.00 O ATOM 703 CB ASP A 46 3.527 9.424 -4.700 1.00 0.00 C ATOM 704 CG ASP A 46 3.667 8.713 -3.351 1.00 0.00 C ATOM 705 OD1 ASP A 46 4.641 8.972 -2.663 1.00 0.00 O ATOM 706 OD2 ASP A 46 2.792 7.929 -3.026 1.00 0.00 O ATOM 0 H ASP A 46 4.213 6.742 -4.996 1.00 0.00 H new ATOM 0 HA ASP A 46 4.288 9.219 -6.728 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.829 10.467 -4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.483 9.423 -5.013 1.00 0.00 H new ATOM 711 N ASP A 47 6.679 9.402 -6.206 1.00 0.00 N ATOM 712 CA ASP A 47 8.145 9.482 -5.918 1.00 0.00 C ATOM 713 C ASP A 47 8.454 10.561 -4.869 1.00 0.00 C ATOM 714 O ASP A 47 9.590 10.721 -4.463 1.00 0.00 O ATOM 715 CB ASP A 47 8.793 9.844 -7.256 1.00 0.00 C ATOM 716 CG ASP A 47 10.315 9.827 -7.108 1.00 0.00 C ATOM 717 OD1 ASP A 47 10.820 8.906 -6.487 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.950 10.736 -7.618 1.00 0.00 O ATOM 0 H ASP A 47 6.384 9.861 -7.068 1.00 0.00 H new ATOM 0 HA ASP A 47 8.521 8.544 -5.511 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.484 9.136 -8.025 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.460 10.830 -7.578 1.00 0.00 H new ATOM 723 N ALA A 48 7.463 11.301 -4.423 1.00 0.00 N ATOM 724 CA ALA A 48 7.722 12.364 -3.399 1.00 0.00 C ATOM 725 C ALA A 48 8.328 11.744 -2.136 1.00 0.00 C ATOM 726 O ALA A 48 9.163 12.338 -1.481 1.00 0.00 O ATOM 727 CB ALA A 48 6.351 12.972 -3.091 1.00 0.00 C ATOM 0 H ALA A 48 6.492 11.215 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 48 8.426 13.115 -3.757 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.462 13.760 -2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.926 13.391 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.688 12.198 -2.704 1.00 0.00 H new ATOM 733 N THR A 49 7.908 10.553 -1.793 1.00 0.00 N ATOM 734 CA THR A 49 8.447 9.881 -0.575 1.00 0.00 C ATOM 735 C THR A 49 8.245 8.363 -0.669 1.00 0.00 C ATOM 736 O THR A 49 8.113 7.680 0.328 1.00 0.00 O ATOM 737 CB THR A 49 7.648 10.472 0.591 1.00 0.00 C ATOM 738 OG1 THR A 49 8.062 9.862 1.805 1.00 0.00 O ATOM 739 CG2 THR A 49 6.150 10.232 0.382 1.00 0.00 C ATOM 0 H THR A 49 7.211 10.015 -2.308 1.00 0.00 H new ATOM 0 HA THR A 49 9.518 10.043 -0.452 1.00 0.00 H new ATOM 0 HB THR A 49 7.830 11.546 0.638 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.144 8.894 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.593 10.657 1.217 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.831 10.708 -0.546 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.958 9.161 0.325 1.00 0.00 H new ATOM 747 N LYS A 50 8.230 7.833 -1.869 1.00 0.00 N ATOM 748 CA LYS A 50 8.047 6.354 -2.063 1.00 0.00 C ATOM 749 C LYS A 50 6.810 5.845 -1.313 1.00 0.00 C ATOM 750 O LYS A 50 6.806 4.749 -0.784 1.00 0.00 O ATOM 751 CB LYS A 50 9.315 5.699 -1.499 1.00 0.00 C ATOM 752 CG LYS A 50 10.554 6.272 -2.196 1.00 0.00 C ATOM 753 CD LYS A 50 11.722 5.292 -2.058 1.00 0.00 C ATOM 754 CE LYS A 50 11.833 4.443 -3.327 1.00 0.00 C ATOM 755 NZ LYS A 50 12.537 5.312 -4.310 1.00 0.00 N ATOM 0 H LYS A 50 8.338 8.365 -2.732 1.00 0.00 H new ATOM 0 HA LYS A 50 7.896 6.113 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.378 5.874 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.272 4.620 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.340 6.452 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.819 7.233 -1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.650 5.838 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.570 4.650 -1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.391 3.525 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.849 4.149 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.036 5.282 -5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.556 6.290 -3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.511 4.972 -4.439 1.00 0.00 H new ATOM 769 N THR A 51 5.762 6.628 -1.272 1.00 0.00 N ATOM 770 CA THR A 51 4.521 6.188 -0.564 1.00 0.00 C ATOM 771 C THR A 51 3.544 5.577 -1.578 1.00 0.00 C ATOM 772 O THR A 51 3.749 5.660 -2.775 1.00 0.00 O ATOM 773 CB THR A 51 3.958 7.473 0.070 1.00 0.00 C ATOM 774 OG1 THR A 51 4.838 7.918 1.098 1.00 0.00 O ATOM 775 CG2 THR A 51 2.577 7.209 0.681 1.00 0.00 C ATOM 0 H THR A 51 5.712 7.553 -1.698 1.00 0.00 H new ATOM 0 HA THR A 51 4.701 5.423 0.192 1.00 0.00 H new ATOM 0 HB THR A 51 3.868 8.233 -0.706 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.357 8.521 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.194 8.128 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.894 6.869 -0.097 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.660 6.442 1.451 1.00 0.00 H new ATOM 783 N TRP A 52 2.495 4.952 -1.106 1.00 0.00 N ATOM 784 CA TRP A 52 1.511 4.324 -2.035 1.00 0.00 C ATOM 785 C TRP A 52 0.078 4.608 -1.577 1.00 0.00 C ATOM 786 O TRP A 52 -0.156 5.374 -0.663 1.00 0.00 O ATOM 787 CB TRP A 52 1.776 2.826 -1.931 1.00 0.00 C ATOM 788 CG TRP A 52 3.019 2.452 -2.664 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.260 2.412 -2.132 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.151 2.035 -4.044 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.152 2.013 -3.113 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.512 1.768 -4.312 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.224 1.874 -5.079 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.938 1.351 -5.574 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.643 1.453 -6.351 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.000 1.193 -6.599 1.00 0.00 C ATOM 0 H TRP A 52 2.278 4.850 -0.114 1.00 0.00 H new ATOM 0 HA TRP A 52 1.616 4.709 -3.049 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.868 2.541 -0.883 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.929 2.274 -2.338 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.514 2.652 -1.110 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.157 1.913 -2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.178 2.075 -4.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.984 1.152 -5.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.918 1.329 -7.142 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.319 0.872 -7.579 1.00 0.00 H new ATOM 807 N THR A 53 -0.878 3.967 -2.202 1.00 0.00 N ATOM 808 CA THR A 53 -2.308 4.153 -1.812 1.00 0.00 C ATOM 809 C THR A 53 -3.116 2.935 -2.269 1.00 0.00 C ATOM 810 O THR A 53 -2.566 1.980 -2.781 1.00 0.00 O ATOM 811 CB THR A 53 -2.792 5.420 -2.531 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.718 6.341 -2.676 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.910 6.070 -1.714 1.00 0.00 C ATOM 0 H THR A 53 -0.726 3.317 -2.973 1.00 0.00 H new ATOM 0 HA THR A 53 -2.428 4.252 -0.733 1.00 0.00 H new ATOM 0 HB THR A 53 -3.164 5.149 -3.519 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.037 7.145 -3.137 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.256 6.970 -2.222 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.739 5.370 -1.611 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.533 6.333 -0.726 1.00 0.00 H new ATOM 821 N VAL A 54 -4.413 2.957 -2.084 1.00 0.00 N ATOM 822 CA VAL A 54 -5.267 1.794 -2.505 1.00 0.00 C ATOM 823 C VAL A 54 -6.746 2.133 -2.286 1.00 0.00 C ATOM 824 O VAL A 54 -7.333 1.775 -1.283 1.00 0.00 O ATOM 825 CB VAL A 54 -4.830 0.616 -1.609 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.962 1.005 -0.134 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.700 -0.617 -1.889 1.00 0.00 C ATOM 0 H VAL A 54 -4.922 3.732 -1.658 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.148 1.550 -3.561 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.790 0.378 -1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.652 0.168 0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.329 1.868 0.073 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.000 1.256 0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.381 -1.440 -1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.744 -0.381 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.594 -0.907 -2.934 1.00 0.00 H new ATOM 837 N THR A 55 -7.346 2.824 -3.222 1.00 0.00 N ATOM 838 CA THR A 55 -8.786 3.198 -3.083 1.00 0.00 C ATOM 839 C THR A 55 -9.679 2.121 -3.705 1.00 0.00 C ATOM 840 O THR A 55 -9.515 1.756 -4.854 1.00 0.00 O ATOM 841 CB THR A 55 -8.927 4.518 -3.846 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.814 5.352 -3.554 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.217 5.220 -3.422 1.00 0.00 C ATOM 0 H THR A 55 -6.898 3.146 -4.080 1.00 0.00 H new ATOM 0 HA THR A 55 -9.088 3.294 -2.040 1.00 0.00 H new ATOM 0 HB THR A 55 -8.961 4.317 -4.917 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.901 6.197 -4.043 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.316 6.159 -3.966 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.070 4.580 -3.646 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.186 5.422 -2.351 1.00 0.00 H new ATOM 851 N GLU A 56 -10.622 1.614 -2.952 1.00 0.00 N ATOM 852 CA GLU A 56 -11.534 0.558 -3.494 1.00 0.00 C ATOM 853 C GLU A 56 -12.380 1.127 -4.636 1.00 0.00 C ATOM 854 O GLU A 56 -13.215 1.973 -4.363 1.00 0.00 O ATOM 855 CB GLU A 56 -12.426 0.150 -2.319 1.00 0.00 C ATOM 856 CG GLU A 56 -12.733 -1.346 -2.405 1.00 0.00 C ATOM 857 CD GLU A 56 -14.027 -1.556 -3.193 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.079 -1.128 -4.334 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.944 -2.142 -2.642 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.177 0.708 -5.763 1.00 0.00 O ATOM 0 H GLU A 56 -10.801 1.885 -1.985 1.00 0.00 H new ATOM 0 HA GLU A 56 -10.982 -0.292 -3.896 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.929 0.376 -1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.353 0.724 -2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -11.910 -1.870 -2.891 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.832 -1.766 -1.404 1.00 0.00 H new