USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 368 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 53 GLN : amide:sc= -2.27 K(o=-6.6,f=-5) USER MOD Set 1.2: A 56 MET CE :methyl -158:sc= -4.29 (180deg=-5.5!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 168:sc= -3.48! (180deg=-3.95) USER MOD Set 2.2: A 46 TYR OH : rot 165:sc= 0 USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc= -0.531 USER MOD Set 3.2: A 38 THR OG1 : rot 180:sc= -0.211 USER MOD Set 3.3: A 39 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 2 THR OG1 : rot 110:sc= 0.347 USER MOD Set 4.2: A 57 THR OG1 : rot 180:sc= -0.577 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.26 K(o=-0.26,f=-2.4) USER MOD Single : A 15 HIS : no HD1:sc= -7.54! C(o=-7.5!,f=-6.7!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00471 USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= -0.0474 (180deg=-1.14) USER MOD Single : A 25 THR OG1 : rot -179:sc= -2.14 USER MOD Single : A 27 GLN : amide:sc=-0.00464 K(o=-0.0046,f=-2.7) USER MOD Single : A 41 SER OG : rot 180:sc= 0.082 USER MOD Single : A 44 LYS NZ :NH3+ 140:sc= -1.87! (180deg=-4.35!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 22:sc= 0.379 USER MOD Single : A 58 GLN : amide:sc= -0.012 K(o=-0.012,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.528 11.733 4.114 1.00 0.00 N ATOM 2 CA MET A 1 -5.195 10.687 3.113 1.00 0.00 C ATOM 3 C MET A 1 -3.722 10.746 2.722 1.00 0.00 C ATOM 4 O MET A 1 -3.340 11.484 1.814 1.00 0.00 O ATOM 5 CB MET A 1 -6.076 10.895 1.880 1.00 0.00 C ATOM 6 CG MET A 1 -7.422 10.193 1.970 1.00 0.00 C ATOM 7 SD MET A 1 -7.713 9.069 0.589 1.00 0.00 S ATOM 8 CE MET A 1 -8.064 7.544 1.461 1.00 0.00 C ATOM 0 H1 MET A 1 -6.536 11.669 4.361 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.952 11.591 4.969 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.329 12.672 3.714 1.00 0.00 H new ATOM 0 HA MET A 1 -5.380 9.705 3.547 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.241 11.963 1.737 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.545 10.534 0.999 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.475 9.635 2.905 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.216 10.940 1.999 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.265 6.751 0.741 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.205 7.269 2.073 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.936 7.683 2.101 1.00 0.00 H new ATOM 20 N THR A 2 -2.901 9.966 3.417 1.00 0.00 N ATOM 21 CA THR A 2 -1.470 9.928 3.144 1.00 0.00 C ATOM 22 C THR A 2 -0.843 8.658 3.710 1.00 0.00 C ATOM 23 O THR A 2 -1.546 7.708 4.055 1.00 0.00 O ATOM 24 CB THR A 2 -0.784 11.158 3.744 1.00 0.00 C ATOM 25 OG1 THR A 2 0.558 11.249 3.297 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.765 11.155 5.256 1.00 0.00 C ATOM 0 H THR A 2 -3.203 9.352 4.173 1.00 0.00 H new ATOM 0 HA THR A 2 -1.330 9.932 2.063 1.00 0.00 H new ATOM 0 HB THR A 2 -1.373 12.011 3.407 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.648 12.009 2.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.265 12.054 5.615 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.788 11.134 5.633 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.229 10.275 5.611 1.00 0.00 H new ATOM 31 N ARG A 3 0.482 8.649 3.806 1.00 0.00 N ATOM 32 CA ARG A 3 1.202 7.498 4.337 1.00 0.00 C ATOM 33 C ARG A 3 0.747 6.208 3.660 1.00 0.00 C ATOM 34 O ARG A 3 0.107 5.362 4.283 1.00 0.00 O ATOM 35 CB ARG A 3 0.988 7.392 5.848 1.00 0.00 C ATOM 36 CG ARG A 3 2.157 7.918 6.666 1.00 0.00 C ATOM 37 CD ARG A 3 2.148 9.436 6.739 1.00 0.00 C ATOM 38 NE ARG A 3 3.022 9.938 7.796 1.00 0.00 N ATOM 39 CZ ARG A 3 2.727 9.869 9.091 1.00 0.00 C ATOM 40 NH1 ARG A 3 1.586 9.320 9.483 1.00 0.00 N ATOM 41 NH2 ARG A 3 3.573 10.349 9.992 1.00 0.00 N ATOM 0 H ARG A 3 1.079 9.426 3.523 1.00 0.00 H new ATOM 0 HA ARG A 3 2.263 7.640 4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.088 7.944 6.119 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.813 6.348 6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.113 7.504 7.673 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.094 7.580 6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.465 9.847 5.781 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.130 9.785 6.914 1.00 0.00 H new ATOM 0 HE ARG A 3 3.908 10.365 7.526 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.934 8.950 8.791 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.360 9.267 10.476 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.451 10.772 9.692 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.345 10.295 10.985 1.00 0.00 H new ATOM 55 N GLN A 4 1.081 6.065 2.381 1.00 0.00 N ATOM 56 CA GLN A 4 0.721 4.869 1.630 1.00 0.00 C ATOM 57 C GLN A 4 1.905 3.912 1.529 1.00 0.00 C ATOM 58 O GLN A 4 1.739 2.719 1.289 1.00 0.00 O ATOM 59 CB GLN A 4 0.237 5.235 0.224 1.00 0.00 C ATOM 60 CG GLN A 4 -1.266 5.134 0.054 1.00 0.00 C ATOM 61 CD GLN A 4 -1.980 6.437 0.357 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.762 7.049 1.403 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.837 6.869 -0.561 1.00 0.00 N ATOM 0 H GLN A 4 1.599 6.761 1.845 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.088 4.374 2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.553 6.253 -0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.721 4.579 -0.500 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.492 4.830 -0.968 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.650 4.353 0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.986 6.329 -1.413 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.346 7.741 -0.414 1.00 0.00 H new ATOM 70 N GLU A 5 3.105 4.442 1.703 1.00 0.00 N ATOM 71 CA GLU A 5 4.307 3.636 1.597 1.00 0.00 C ATOM 72 C GLU A 5 4.395 2.594 2.711 1.00 0.00 C ATOM 73 O GLU A 5 4.945 1.512 2.510 1.00 0.00 O ATOM 74 CB GLU A 5 5.539 4.520 1.592 1.00 0.00 C ATOM 75 CG GLU A 5 6.804 3.790 1.180 1.00 0.00 C ATOM 76 CD GLU A 5 7.512 3.143 2.354 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.001 3.248 3.488 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.580 2.532 2.138 1.00 0.00 O ATOM 0 H GLU A 5 3.271 5.425 1.918 1.00 0.00 H new ATOM 0 HA GLU A 5 4.258 3.096 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.374 5.357 0.913 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.679 4.941 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.555 3.025 0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.482 4.491 0.693 1.00 0.00 H new ATOM 85 N GLU A 6 3.875 2.925 3.889 1.00 0.00 N ATOM 86 CA GLU A 6 3.920 2.002 5.018 1.00 0.00 C ATOM 87 C GLU A 6 3.183 0.705 4.697 1.00 0.00 C ATOM 88 O GLU A 6 3.759 -0.386 4.762 1.00 0.00 O ATOM 89 CB GLU A 6 3.314 2.653 6.262 1.00 0.00 C ATOM 90 CG GLU A 6 3.838 4.055 6.525 1.00 0.00 C ATOM 91 CD GLU A 6 4.320 4.239 7.951 1.00 0.00 C ATOM 92 OE1 GLU A 6 5.457 3.819 8.252 1.00 0.00 O ATOM 93 OE2 GLU A 6 3.562 4.806 8.766 1.00 0.00 O ATOM 0 H GLU A 6 3.421 3.817 4.086 1.00 0.00 H new ATOM 0 HA GLU A 6 4.965 1.763 5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.230 2.693 6.151 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.523 2.026 7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.657 4.268 5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.050 4.779 6.315 1.00 0.00 H new ATOM 100 N LEU A 7 1.926 0.824 4.294 1.00 0.00 N ATOM 101 CA LEU A 7 1.149 -0.348 3.927 1.00 0.00 C ATOM 102 C LEU A 7 1.612 -0.872 2.575 1.00 0.00 C ATOM 103 O LEU A 7 1.527 -2.069 2.302 1.00 0.00 O ATOM 104 CB LEU A 7 -0.354 -0.071 3.960 1.00 0.00 C ATOM 105 CG LEU A 7 -0.922 0.745 2.812 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.406 0.438 2.643 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.707 2.227 3.057 1.00 0.00 C ATOM 0 H LEU A 7 1.428 1.711 4.214 1.00 0.00 H new ATOM 0 HA LEU A 7 1.324 -1.126 4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.876 -1.028 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.584 0.446 4.892 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.401 0.474 1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.808 1.026 1.818 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.536 -0.623 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.937 0.691 3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.120 2.797 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.207 2.519 3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.360 2.431 3.142 1.00 0.00 H new ATOM 113 N ALA A 8 2.125 0.025 1.734 1.00 0.00 N ATOM 114 CA ALA A 8 2.719 -0.381 0.469 1.00 0.00 C ATOM 115 C ALA A 8 3.806 -1.417 0.739 1.00 0.00 C ATOM 116 O ALA A 8 4.052 -2.316 -0.064 1.00 0.00 O ATOM 117 CB ALA A 8 3.283 0.817 -0.269 1.00 0.00 C ATOM 0 H ALA A 8 2.140 1.030 1.907 1.00 0.00 H new ATOM 0 HA ALA A 8 1.951 -0.824 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.722 0.490 -1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.484 1.530 -0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.050 1.293 0.342 1.00 0.00 H new ATOM 123 N ALA A 9 4.441 -1.297 1.900 1.00 0.00 N ATOM 124 CA ALA A 9 5.390 -2.302 2.333 1.00 0.00 C ATOM 125 C ALA A 9 4.604 -3.548 2.683 1.00 0.00 C ATOM 126 O ALA A 9 4.961 -4.663 2.299 1.00 0.00 O ATOM 127 CB ALA A 9 6.209 -1.808 3.515 1.00 0.00 C ATOM 0 H ALA A 9 4.314 -0.520 2.549 1.00 0.00 H new ATOM 0 HA ALA A 9 6.102 -2.521 1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.913 -2.583 3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.758 -0.911 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.544 -1.576 4.347 1.00 0.00 H new ATOM 133 N ALA A 10 3.455 -3.323 3.311 1.00 0.00 N ATOM 134 CA ALA A 10 2.530 -4.400 3.597 1.00 0.00 C ATOM 135 C ALA A 10 2.151 -5.099 2.300 1.00 0.00 C ATOM 136 O ALA A 10 2.084 -6.328 2.249 1.00 0.00 O ATOM 137 CB ALA A 10 1.302 -3.867 4.303 1.00 0.00 C ATOM 0 H ALA A 10 3.147 -2.404 3.629 1.00 0.00 H new ATOM 0 HA ALA A 10 3.008 -5.122 4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.617 -4.689 4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.597 -3.395 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.807 -3.133 3.667 1.00 0.00 H new ATOM 143 N ARG A 11 1.965 -4.318 1.224 1.00 0.00 N ATOM 144 CA ARG A 11 1.700 -4.896 -0.086 1.00 0.00 C ATOM 145 C ARG A 11 2.793 -5.921 -0.387 1.00 0.00 C ATOM 146 O ARG A 11 2.524 -7.026 -0.858 1.00 0.00 O ATOM 147 CB ARG A 11 1.661 -3.795 -1.167 1.00 0.00 C ATOM 148 CG ARG A 11 2.273 -4.192 -2.500 1.00 0.00 C ATOM 149 CD ARG A 11 1.673 -5.485 -3.026 1.00 0.00 C ATOM 150 NE ARG A 11 1.117 -5.327 -4.365 1.00 0.00 N ATOM 151 CZ ARG A 11 1.860 -5.253 -5.464 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.181 -5.322 -5.380 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.283 -5.110 -6.650 1.00 0.00 N ATOM 0 H ARG A 11 1.994 -3.299 1.242 1.00 0.00 H new ATOM 0 HA ARG A 11 0.727 -5.387 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.624 -3.503 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.184 -2.916 -0.790 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.115 -3.395 -3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.351 -4.310 -2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.439 -6.260 -3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.891 -5.824 -2.347 1.00 0.00 H new ATOM 0 HE ARG A 11 0.103 -5.270 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.629 -5.432 -4.470 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.749 -5.265 -6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.267 -5.057 -6.720 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.856 -5.053 -7.492 1.00 0.00 H new ATOM 167 N ALA A 12 4.027 -5.535 -0.077 1.00 0.00 N ATOM 168 CA ALA A 12 5.175 -6.401 -0.285 1.00 0.00 C ATOM 169 C ALA A 12 4.917 -7.751 0.362 1.00 0.00 C ATOM 170 O ALA A 12 5.172 -8.806 -0.224 1.00 0.00 O ATOM 171 CB ALA A 12 6.421 -5.754 0.297 1.00 0.00 C ATOM 0 H ALA A 12 4.255 -4.624 0.321 1.00 0.00 H new ATOM 0 HA ALA A 12 5.332 -6.550 -1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.279 -6.408 0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.598 -4.798 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.281 -5.592 1.366 1.00 0.00 H new ATOM 177 N ALA A 13 4.334 -7.702 1.549 1.00 0.00 N ATOM 178 CA ALA A 13 3.950 -8.911 2.255 1.00 0.00 C ATOM 179 C ALA A 13 2.790 -9.570 1.541 1.00 0.00 C ATOM 180 O ALA A 13 2.840 -10.751 1.219 1.00 0.00 O ATOM 181 CB ALA A 13 3.575 -8.605 3.693 1.00 0.00 C ATOM 0 H ALA A 13 4.117 -6.837 2.043 1.00 0.00 H new ATOM 0 HA ALA A 13 4.801 -9.592 2.267 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.291 -9.528 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.428 -8.158 4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.736 -7.909 3.710 1.00 0.00 H new ATOM 187 N LEU A 14 1.764 -8.778 1.255 1.00 0.00 N ATOM 188 CA LEU A 14 0.581 -9.278 0.574 1.00 0.00 C ATOM 189 C LEU A 14 0.946 -10.039 -0.686 1.00 0.00 C ATOM 190 O LEU A 14 0.526 -11.185 -0.868 1.00 0.00 O ATOM 191 CB LEU A 14 -0.357 -8.137 0.229 1.00 0.00 C ATOM 192 CG LEU A 14 -1.483 -7.910 1.228 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.135 -9.228 1.633 1.00 0.00 C ATOM 194 CD2 LEU A 14 -0.966 -7.161 2.443 1.00 0.00 C ATOM 0 H LEU A 14 1.729 -7.785 1.486 1.00 0.00 H new ATOM 0 HA LEU A 14 0.078 -9.964 1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.225 -7.220 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.793 -8.328 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.248 -7.300 0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.935 -9.034 2.347 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.547 -9.716 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.389 -9.877 2.092 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.782 -7.006 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.178 -7.743 2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.566 -6.196 2.132 1.00 0.00 H new ATOM 200 N HIS A 15 1.768 -9.432 -1.541 1.00 0.00 N ATOM 201 CA HIS A 15 2.214 -10.121 -2.743 1.00 0.00 C ATOM 202 C HIS A 15 2.851 -11.431 -2.325 1.00 0.00 C ATOM 203 O HIS A 15 2.677 -12.466 -2.969 1.00 0.00 O ATOM 204 CB HIS A 15 3.186 -9.249 -3.560 1.00 0.00 C ATOM 205 CG HIS A 15 4.620 -9.267 -3.103 1.00 0.00 C ATOM 206 ND1 HIS A 15 5.368 -8.117 -2.968 1.00 0.00 N ATOM 207 CD2 HIS A 15 5.461 -10.292 -2.811 1.00 0.00 C ATOM 208 CE1 HIS A 15 6.591 -8.429 -2.578 1.00 0.00 C ATOM 209 NE2 HIS A 15 6.671 -9.741 -2.475 1.00 0.00 N ATOM 0 H HIS A 15 2.130 -8.485 -1.425 1.00 0.00 H new ATOM 0 HA HIS A 15 1.364 -10.321 -3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.151 -9.575 -4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.829 -8.219 -3.536 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.222 -11.345 -2.838 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.389 -7.729 -2.378 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.500 -10.263 -2.191 1.00 0.00 H new ATOM 218 N ASP A 16 3.498 -11.386 -1.166 1.00 0.00 N ATOM 219 CA ASP A 16 4.074 -12.568 -0.569 1.00 0.00 C ATOM 220 C ASP A 16 2.968 -13.482 -0.034 1.00 0.00 C ATOM 221 O ASP A 16 3.073 -14.695 -0.124 1.00 0.00 O ATOM 222 CB ASP A 16 5.050 -12.180 0.546 1.00 0.00 C ATOM 223 CG ASP A 16 6.347 -12.962 0.476 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.646 -13.521 -0.600 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.065 -13.016 1.497 1.00 0.00 O ATOM 0 H ASP A 16 3.633 -10.533 -0.624 1.00 0.00 H new ATOM 0 HA ASP A 16 4.630 -13.114 -1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.268 -11.114 0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.578 -12.350 1.514 1.00 0.00 H new ATOM 230 N LEU A 17 1.874 -12.901 0.469 1.00 0.00 N ATOM 231 CA LEU A 17 0.772 -13.699 0.999 1.00 0.00 C ATOM 232 C LEU A 17 0.364 -14.757 -0.009 1.00 0.00 C ATOM 233 O LEU A 17 0.059 -15.896 0.348 1.00 0.00 O ATOM 234 CB LEU A 17 -0.418 -12.827 1.342 1.00 0.00 C ATOM 235 CG LEU A 17 -1.227 -13.346 2.506 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.277 -12.343 2.967 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.862 -14.672 2.129 1.00 0.00 C ATOM 0 H LEU A 17 1.732 -11.892 0.519 1.00 0.00 H new ATOM 0 HA LEU A 17 1.114 -14.184 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.067 -11.821 1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.064 -12.746 0.468 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.554 -13.497 3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.834 -12.760 3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.787 -11.421 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.962 -12.130 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.446 -15.047 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.514 -14.531 1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.082 -15.391 1.880 1.00 0.00 H new ATOM 243 N MET A 18 0.428 -14.382 -1.275 1.00 0.00 N ATOM 244 CA MET A 18 0.106 -15.297 -2.361 1.00 0.00 C ATOM 245 C MET A 18 0.959 -16.566 -2.287 1.00 0.00 C ATOM 246 O MET A 18 0.606 -17.593 -2.867 1.00 0.00 O ATOM 247 CB MET A 18 0.323 -14.607 -3.710 1.00 0.00 C ATOM 248 CG MET A 18 -0.918 -14.581 -4.586 1.00 0.00 C ATOM 249 SD MET A 18 -1.496 -16.232 -5.024 1.00 0.00 S ATOM 250 CE MET A 18 -1.016 -16.313 -6.747 1.00 0.00 C ATOM 0 H MET A 18 0.701 -13.447 -1.579 1.00 0.00 H new ATOM 0 HA MET A 18 -0.941 -15.582 -2.262 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.656 -13.584 -3.536 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.124 -15.117 -4.245 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.714 -14.048 -4.066 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.703 -14.022 -5.497 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.307 -17.279 -7.161 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.513 -15.516 -7.301 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.064 -16.193 -6.830 1.00 0.00 H new ATOM 260 N THR A 19 2.084 -16.490 -1.573 1.00 0.00 N ATOM 261 CA THR A 19 2.991 -17.632 -1.448 1.00 0.00 C ATOM 262 C THR A 19 3.740 -17.609 -0.111 1.00 0.00 C ATOM 263 O THR A 19 3.570 -18.501 0.720 1.00 0.00 O ATOM 264 CB THR A 19 3.991 -17.651 -2.617 1.00 0.00 C ATOM 265 OG1 THR A 19 5.213 -18.254 -2.226 1.00 0.00 O ATOM 266 CG2 THR A 19 4.315 -16.276 -3.172 1.00 0.00 C ATOM 0 H THR A 19 2.388 -15.653 -1.075 1.00 0.00 H new ATOM 0 HA THR A 19 2.389 -18.540 -1.479 1.00 0.00 H new ATOM 0 HB THR A 19 3.495 -18.226 -3.399 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.834 -18.257 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.026 -16.373 -3.992 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.402 -15.806 -3.537 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.750 -15.660 -2.386 1.00 0.00 H new ATOM 271 N GLY A 20 4.597 -16.607 0.071 1.00 0.00 N ATOM 272 CA GLY A 20 5.357 -16.483 1.305 1.00 0.00 C ATOM 273 C GLY A 20 4.483 -16.141 2.499 1.00 0.00 C ATOM 274 O GLY A 20 4.258 -16.983 3.368 1.00 0.00 O ATOM 0 H GLY A 20 4.779 -15.876 -0.617 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.881 -17.419 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.117 -15.711 1.183 1.00 0.00 H new ATOM 278 N LYS A 21 4.000 -14.898 2.544 1.00 0.00 N ATOM 279 CA LYS A 21 3.142 -14.441 3.633 1.00 0.00 C ATOM 280 C LYS A 21 1.949 -15.376 3.821 1.00 0.00 C ATOM 281 O LYS A 21 1.917 -16.491 3.301 1.00 0.00 O ATOM 282 CB LYS A 21 2.636 -13.015 3.364 1.00 0.00 C ATOM 283 CG LYS A 21 3.093 -11.995 4.389 1.00 0.00 C ATOM 284 CD LYS A 21 1.936 -11.481 5.218 1.00 0.00 C ATOM 285 CE LYS A 21 2.403 -10.963 6.569 1.00 0.00 C ATOM 286 NZ LYS A 21 2.080 -9.522 6.755 1.00 0.00 N ATOM 0 H LYS A 21 4.191 -14.190 1.835 1.00 0.00 H new ATOM 0 HA LYS A 21 3.739 -14.444 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.975 -12.700 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.546 -13.026 3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.839 -12.446 5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.577 -11.160 3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.427 -10.683 4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.210 -12.280 5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.934 -11.545 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.479 -11.108 6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.945 -9.324 7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.862 -8.941 6.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.207 -9.292 6.238 1.00 0.00 H new ATOM 300 N ARG A 22 0.952 -14.881 4.529 1.00 0.00 N ATOM 301 CA ARG A 22 -0.247 -15.638 4.827 1.00 0.00 C ATOM 302 C ARG A 22 -1.366 -14.711 5.256 1.00 0.00 C ATOM 303 O ARG A 22 -2.526 -14.916 4.910 1.00 0.00 O ATOM 304 CB ARG A 22 0.059 -16.630 5.951 1.00 0.00 C ATOM 305 CG ARG A 22 -1.172 -17.216 6.634 1.00 0.00 C ATOM 306 CD ARG A 22 -1.961 -18.110 5.691 1.00 0.00 C ATOM 307 NE ARG A 22 -3.336 -18.303 6.142 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.254 -18.963 5.443 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.943 -19.489 4.267 1.00 0.00 N ATOM 310 NH2 ARG A 22 -5.485 -19.096 5.919 1.00 0.00 N ATOM 0 H ARG A 22 0.952 -13.937 4.915 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.565 -16.173 3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.656 -17.446 5.544 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.671 -16.131 6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.865 -17.789 7.509 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.811 -16.408 6.990 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.965 -17.671 4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.467 -19.078 5.611 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.607 -17.910 7.043 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.998 -19.388 3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.649 -19.995 3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.729 -18.691 6.823 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.188 -19.603 5.381 1.00 0.00 H new ATOM 324 N VAL A 23 -1.011 -13.695 6.020 1.00 0.00 N ATOM 325 CA VAL A 23 -1.985 -12.806 6.561 1.00 0.00 C ATOM 326 C VAL A 23 -1.391 -11.442 6.861 1.00 0.00 C ATOM 327 O VAL A 23 -0.400 -11.330 7.583 1.00 0.00 O ATOM 328 CB VAL A 23 -2.561 -13.400 7.843 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.649 -14.401 7.508 1.00 0.00 C ATOM 330 CG2 VAL A 23 -1.472 -14.045 8.694 1.00 0.00 C ATOM 0 H VAL A 23 -0.047 -13.476 6.273 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.772 -12.677 5.818 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.997 -12.591 8.430 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.054 -14.820 8.429 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.445 -13.902 6.955 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.231 -15.202 6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.915 -14.459 9.600 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.993 -14.843 8.128 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.729 -13.295 8.964 1.00 0.00 H new ATOM 334 N ALA A 24 -2.009 -10.408 6.314 1.00 0.00 N ATOM 335 CA ALA A 24 -1.538 -9.051 6.519 1.00 0.00 C ATOM 336 C ALA A 24 -2.611 -8.188 7.166 1.00 0.00 C ATOM 337 O ALA A 24 -3.769 -8.195 6.752 1.00 0.00 O ATOM 338 CB ALA A 24 -1.101 -8.447 5.204 1.00 0.00 C ATOM 0 H ALA A 24 -2.838 -10.484 5.725 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.684 -9.087 7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.750 -7.429 5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.294 -9.044 4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.944 -8.432 4.513 1.00 0.00 H new ATOM 344 N THR A 25 -2.206 -7.441 8.179 1.00 0.00 N ATOM 345 CA THR A 25 -3.109 -6.545 8.889 1.00 0.00 C ATOM 346 C THR A 25 -2.380 -5.248 9.211 1.00 0.00 C ATOM 347 O THR A 25 -1.411 -5.251 9.970 1.00 0.00 O ATOM 348 CB THR A 25 -3.623 -7.202 10.175 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.901 -6.228 11.166 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.652 -8.199 10.769 1.00 0.00 C ATOM 0 H THR A 25 -1.249 -7.436 8.532 1.00 0.00 H new ATOM 0 HA THR A 25 -3.969 -6.329 8.255 1.00 0.00 H new ATOM 0 HB THR A 25 -4.529 -7.732 9.882 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.214 -6.672 11.982 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.079 -8.626 11.677 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.461 -8.994 10.049 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.716 -7.696 11.010 1.00 0.00 H new ATOM 355 N VAL A 26 -2.824 -4.141 8.624 1.00 0.00 N ATOM 356 CA VAL A 26 -2.138 -2.872 8.842 1.00 0.00 C ATOM 357 C VAL A 26 -3.105 -1.754 9.230 1.00 0.00 C ATOM 358 O VAL A 26 -4.326 -1.899 9.158 1.00 0.00 O ATOM 359 CB VAL A 26 -1.222 -2.457 7.633 1.00 0.00 C ATOM 360 CG1 VAL A 26 -1.290 -3.458 6.488 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.521 -1.072 7.083 1.00 0.00 C ATOM 0 H VAL A 26 -3.636 -4.095 8.008 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.473 -3.033 9.691 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.217 -2.445 8.054 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.641 -3.128 5.677 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.962 -4.436 6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.316 -3.528 6.126 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.849 -0.858 6.252 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.553 -1.034 6.734 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.376 -0.330 7.868 1.00 0.00 H new ATOM 365 N GLN A 27 -2.512 -0.625 9.597 1.00 0.00 N ATOM 366 CA GLN A 27 -3.248 0.543 10.038 1.00 0.00 C ATOM 367 C GLN A 27 -2.827 1.794 9.263 1.00 0.00 C ATOM 368 O GLN A 27 -1.665 2.199 9.312 1.00 0.00 O ATOM 369 CB GLN A 27 -2.968 0.739 11.522 1.00 0.00 C ATOM 370 CG GLN A 27 -4.174 0.494 12.412 1.00 0.00 C ATOM 371 CD GLN A 27 -5.129 1.670 12.436 1.00 0.00 C ATOM 372 OE1 GLN A 27 -5.236 2.419 11.465 1.00 0.00 O ATOM 373 NE2 GLN A 27 -5.826 1.844 13.553 1.00 0.00 N ATOM 0 H GLN A 27 -1.500 -0.498 9.595 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.312 0.389 9.858 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.164 0.067 11.822 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.610 1.756 11.683 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.704 -0.393 12.064 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.836 0.285 13.427 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.707 1.199 14.334 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.481 2.622 13.630 1.00 0.00 H new ATOM 380 N LYS A 28 -3.775 2.406 8.554 1.00 0.00 N ATOM 381 CA LYS A 28 -3.497 3.626 7.795 1.00 0.00 C ATOM 382 C LYS A 28 -4.231 4.815 8.407 1.00 0.00 C ATOM 383 O LYS A 28 -4.887 4.686 9.440 1.00 0.00 O ATOM 384 CB LYS A 28 -3.914 3.462 6.327 1.00 0.00 C ATOM 385 CG LYS A 28 -2.957 2.612 5.509 1.00 0.00 C ATOM 386 CD LYS A 28 -2.979 1.174 5.973 1.00 0.00 C ATOM 387 CE LYS A 28 -4.392 0.622 6.046 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.187 0.965 4.830 1.00 0.00 N ATOM 0 H LYS A 28 -4.739 2.079 8.489 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.423 3.809 7.837 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.907 3.014 6.289 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.992 4.448 5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.230 2.662 4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.946 3.010 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.386 0.564 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.511 1.102 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.353 -0.461 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.891 1.018 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.066 0.409 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.419 1.979 4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.631 0.747 3.979 1.00 0.00 H new ATOM 402 N ASP A 29 -4.125 5.970 7.758 1.00 0.00 N ATOM 403 CA ASP A 29 -4.788 7.176 8.236 1.00 0.00 C ATOM 404 C ASP A 29 -6.083 7.423 7.469 1.00 0.00 C ATOM 405 O ASP A 29 -6.454 8.567 7.210 1.00 0.00 O ATOM 406 CB ASP A 29 -3.859 8.382 8.097 1.00 0.00 C ATOM 407 CG ASP A 29 -3.470 8.650 6.658 1.00 0.00 C ATOM 408 OD1 ASP A 29 -4.302 9.206 5.911 1.00 0.00 O ATOM 409 OD2 ASP A 29 -2.333 8.303 6.276 1.00 0.00 O ATOM 0 H ASP A 29 -3.587 6.095 6.901 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.032 7.035 9.289 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.350 9.264 8.508 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.959 8.214 8.688 1.00 0.00 H new ATOM 414 N GLY A 30 -6.766 6.340 7.107 1.00 0.00 N ATOM 415 CA GLY A 30 -8.011 6.458 6.373 1.00 0.00 C ATOM 416 C GLY A 30 -8.712 5.123 6.203 1.00 0.00 C ATOM 417 O GLY A 30 -9.894 4.989 6.520 1.00 0.00 O ATOM 0 H GLY A 30 -6.478 5.383 7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.673 7.149 6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.811 6.888 5.391 1.00 0.00 H new ATOM 421 N ARG A 31 -7.980 4.134 5.702 1.00 0.00 N ATOM 422 CA ARG A 31 -8.532 2.800 5.492 1.00 0.00 C ATOM 423 C ARG A 31 -7.760 1.763 6.295 1.00 0.00 C ATOM 424 O ARG A 31 -6.739 2.068 6.900 1.00 0.00 O ATOM 425 CB ARG A 31 -8.504 2.425 4.007 1.00 0.00 C ATOM 426 CG ARG A 31 -9.468 1.304 3.633 1.00 0.00 C ATOM 427 CD ARG A 31 -10.840 1.509 4.253 1.00 0.00 C ATOM 428 NE ARG A 31 -11.877 0.764 3.547 1.00 0.00 N ATOM 429 CZ ARG A 31 -13.176 1.023 3.660 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.593 2.005 4.448 1.00 0.00 N ATOM 431 NH2 ARG A 31 -14.060 0.300 2.986 1.00 0.00 N ATOM 0 H ARG A 31 -7.001 4.231 5.433 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.567 2.814 5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.743 3.308 3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.491 2.125 3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.563 1.253 2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.060 0.349 3.962 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.816 1.196 5.297 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.087 2.571 4.244 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.589 0.002 2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.917 2.563 4.969 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.590 2.202 4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.744 -0.457 2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -15.056 0.500 3.074 1.00 0.00 H new ATOM 445 N ARG A 32 -8.286 0.548 6.324 1.00 0.00 N ATOM 446 CA ARG A 32 -7.672 -0.552 7.054 1.00 0.00 C ATOM 447 C ARG A 32 -7.388 -1.726 6.121 1.00 0.00 C ATOM 448 O ARG A 32 -8.241 -2.095 5.313 1.00 0.00 O ATOM 449 CB ARG A 32 -8.631 -1.009 8.143 1.00 0.00 C ATOM 450 CG ARG A 32 -9.929 -1.555 7.576 1.00 0.00 C ATOM 451 CD ARG A 32 -11.132 -1.100 8.386 1.00 0.00 C ATOM 452 NE ARG A 32 -11.623 -2.148 9.276 1.00 0.00 N ATOM 453 CZ ARG A 32 -11.097 -2.409 10.469 1.00 0.00 C ATOM 454 NH1 ARG A 32 -10.069 -1.699 10.915 1.00 0.00 N ATOM 455 NH2 ARG A 32 -11.601 -3.381 11.219 1.00 0.00 N ATOM 0 H ARG A 32 -9.150 0.296 5.843 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.731 -0.211 7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.150 -1.777 8.749 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.850 -0.172 8.806 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.041 -1.227 6.543 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.890 -2.644 7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.862 -0.223 8.974 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.930 -0.796 7.709 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.414 -2.712 8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.680 -0.950 10.342 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.668 -1.902 11.831 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.392 -3.928 10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.197 -3.581 12.134 1.00 0.00 H new ATOM 469 N VAL A 33 -6.204 -2.326 6.231 1.00 0.00 N ATOM 470 CA VAL A 33 -5.885 -3.491 5.408 1.00 0.00 C ATOM 471 C VAL A 33 -5.659 -4.724 6.262 1.00 0.00 C ATOM 472 O VAL A 33 -4.578 -4.908 6.813 1.00 0.00 O ATOM 473 CB VAL A 33 -4.638 -3.298 4.519 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.749 -4.149 3.263 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.415 -1.836 4.168 1.00 0.00 C ATOM 0 H VAL A 33 -5.463 -2.033 6.868 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.753 -3.619 4.761 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.768 -3.627 5.088 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.863 -4.003 2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.828 -5.200 3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.635 -3.855 2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.528 -1.743 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.282 -1.455 3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.275 -1.260 5.082 1.00 0.00 H new ATOM 479 N GLU A 34 -6.660 -5.592 6.314 1.00 0.00 N ATOM 480 CA GLU A 34 -6.543 -6.858 7.025 1.00 0.00 C ATOM 481 C GLU A 34 -6.948 -7.985 6.094 1.00 0.00 C ATOM 482 O GLU A 34 -8.117 -8.107 5.730 1.00 0.00 O ATOM 483 CB GLU A 34 -7.431 -6.866 8.269 1.00 0.00 C ATOM 484 CG GLU A 34 -7.061 -5.800 9.291 1.00 0.00 C ATOM 485 CD GLU A 34 -6.583 -6.381 10.609 1.00 0.00 C ATOM 486 OE1 GLU A 34 -6.573 -7.622 10.748 1.00 0.00 O ATOM 487 OE2 GLU A 34 -6.223 -5.592 11.508 1.00 0.00 O ATOM 0 H GLU A 34 -7.566 -5.442 5.870 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.510 -6.993 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.468 -6.722 7.966 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.371 -7.846 8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.279 -5.163 8.877 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.927 -5.164 9.474 1.00 0.00 H new ATOM 494 N PHE A 35 -5.974 -8.767 5.650 1.00 0.00 N ATOM 495 CA PHE A 35 -6.252 -9.807 4.675 1.00 0.00 C ATOM 496 C PHE A 35 -5.455 -11.075 4.907 1.00 0.00 C ATOM 497 O PHE A 35 -4.436 -11.076 5.599 1.00 0.00 O ATOM 498 CB PHE A 35 -5.982 -9.273 3.275 1.00 0.00 C ATOM 499 CG PHE A 35 -7.153 -8.508 2.727 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.484 -7.260 3.238 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.970 -9.069 1.763 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.579 -6.566 2.757 1.00 0.00 C ATOM 503 CE2 PHE A 35 -9.063 -8.378 1.274 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.367 -7.126 1.770 1.00 0.00 C ATOM 0 H PHE A 35 -5.000 -8.702 5.945 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.302 -10.077 4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.105 -8.626 3.297 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.749 -10.104 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.879 -6.826 4.020 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.752 -10.058 1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.817 -5.589 3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.679 -8.818 0.504 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.220 -6.585 1.387 1.00 0.00 H new ATOM 514 N THR A 36 -5.927 -12.152 4.293 1.00 0.00 N ATOM 515 CA THR A 36 -5.261 -13.438 4.370 1.00 0.00 C ATOM 516 C THR A 36 -5.001 -13.974 2.969 1.00 0.00 C ATOM 517 O THR A 36 -4.925 -13.205 2.014 1.00 0.00 O ATOM 518 CB THR A 36 -6.090 -14.424 5.187 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.096 -15.023 4.390 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.761 -13.780 6.377 1.00 0.00 C ATOM 0 H THR A 36 -6.778 -12.155 3.731 1.00 0.00 H new ATOM 0 HA THR A 36 -4.303 -13.309 4.874 1.00 0.00 H new ATOM 0 HB THR A 36 -5.385 -15.174 5.545 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.613 -15.652 4.935 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.336 -14.530 6.920 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.004 -13.356 7.036 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.428 -12.989 6.035 1.00 0.00 H new ATOM 525 N ALA A 37 -4.869 -15.286 2.840 1.00 0.00 N ATOM 526 CA ALA A 37 -4.560 -15.877 1.548 1.00 0.00 C ATOM 527 C ALA A 37 -5.818 -16.360 0.834 1.00 0.00 C ATOM 528 O ALA A 37 -5.804 -17.389 0.160 1.00 0.00 O ATOM 529 CB ALA A 37 -3.573 -17.018 1.720 1.00 0.00 C ATOM 0 H ALA A 37 -4.970 -15.954 3.604 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.108 -15.105 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.348 -17.454 0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.655 -16.640 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.007 -17.780 2.367 1.00 0.00 H new ATOM 535 N THR A 38 -6.898 -15.603 0.976 1.00 0.00 N ATOM 536 CA THR A 38 -8.160 -15.942 0.328 1.00 0.00 C ATOM 537 C THR A 38 -8.651 -14.773 -0.516 1.00 0.00 C ATOM 538 O THR A 38 -9.062 -14.946 -1.663 1.00 0.00 O ATOM 539 CB THR A 38 -9.212 -16.311 1.375 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.705 -15.150 2.021 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.688 -17.245 2.442 1.00 0.00 C ATOM 0 H THR A 38 -6.926 -14.750 1.534 1.00 0.00 H new ATOM 0 HA THR A 38 -7.996 -16.801 -0.323 1.00 0.00 H new ATOM 0 HB THR A 38 -10.003 -16.821 0.825 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.378 -15.406 2.686 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.483 -17.467 3.153 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.346 -18.171 1.979 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.857 -16.771 2.964 1.00 0.00 H new ATOM 546 N SER A 39 -8.580 -13.578 0.058 1.00 0.00 N ATOM 547 CA SER A 39 -9.001 -12.366 -0.625 1.00 0.00 C ATOM 548 C SER A 39 -7.805 -11.504 -1.022 1.00 0.00 C ATOM 549 O SER A 39 -7.962 -10.512 -1.735 1.00 0.00 O ATOM 550 CB SER A 39 -9.929 -11.559 0.280 1.00 0.00 C ATOM 551 OG SER A 39 -10.416 -12.351 1.350 1.00 0.00 O ATOM 0 H SER A 39 -8.231 -13.425 1.004 1.00 0.00 H new ATOM 0 HA SER A 39 -9.527 -12.659 -1.533 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.395 -10.696 0.677 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.766 -11.175 -0.303 1.00 0.00 H new ATOM 0 HG SER A 39 -11.006 -11.810 1.915 1.00 0.00 H new ATOM 557 N VAL A 40 -6.610 -11.870 -0.556 1.00 0.00 N ATOM 558 CA VAL A 40 -5.415 -11.090 -0.851 1.00 0.00 C ATOM 559 C VAL A 40 -5.314 -10.771 -2.344 1.00 0.00 C ATOM 560 O VAL A 40 -4.675 -9.798 -2.723 1.00 0.00 O ATOM 561 CB VAL A 40 -4.115 -11.778 -0.355 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.111 -13.259 -0.690 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.875 -11.095 -0.922 1.00 0.00 C ATOM 0 H VAL A 40 -6.448 -12.695 0.022 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.516 -10.155 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.089 -11.678 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.187 -13.711 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.963 -13.743 -0.212 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.180 -13.388 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.982 -11.601 -0.556 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.899 -11.143 -2.011 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.857 -10.052 -0.605 1.00 0.00 H new ATOM 567 N SER A 41 -5.907 -11.605 -3.190 1.00 0.00 N ATOM 568 CA SER A 41 -5.878 -11.346 -4.626 1.00 0.00 C ATOM 569 C SER A 41 -6.627 -10.051 -4.926 1.00 0.00 C ATOM 570 O SER A 41 -6.071 -9.106 -5.498 1.00 0.00 O ATOM 571 CB SER A 41 -6.508 -12.509 -5.395 1.00 0.00 C ATOM 572 OG SER A 41 -6.617 -13.661 -4.578 1.00 0.00 O ATOM 0 H SER A 41 -6.405 -12.451 -2.915 1.00 0.00 H new ATOM 0 HA SER A 41 -4.841 -11.246 -4.946 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.496 -12.219 -5.754 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.904 -12.738 -6.273 1.00 0.00 H new ATOM 0 HG SER A 41 -7.024 -14.389 -5.092 1.00 0.00 H new ATOM 578 N ASP A 42 -7.865 -9.984 -4.452 1.00 0.00 N ATOM 579 CA ASP A 42 -8.672 -8.785 -4.599 1.00 0.00 C ATOM 580 C ASP A 42 -7.985 -7.626 -3.899 1.00 0.00 C ATOM 581 O ASP A 42 -7.924 -6.502 -4.411 1.00 0.00 O ATOM 582 CB ASP A 42 -10.059 -9.013 -4.000 1.00 0.00 C ATOM 583 CG ASP A 42 -11.175 -8.610 -4.944 1.00 0.00 C ATOM 584 OD1 ASP A 42 -10.991 -8.746 -6.172 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.233 -8.161 -4.456 1.00 0.00 O ATOM 0 H ASP A 42 -8.330 -10.748 -3.962 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.783 -8.551 -5.658 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.170 -10.066 -3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.149 -8.445 -3.074 1.00 0.00 H new ATOM 590 N LEU A 43 -7.433 -7.928 -2.734 1.00 0.00 N ATOM 591 CA LEU A 43 -6.718 -6.943 -1.960 1.00 0.00 C ATOM 592 C LEU A 43 -5.502 -6.448 -2.719 1.00 0.00 C ATOM 593 O LEU A 43 -5.263 -5.243 -2.812 1.00 0.00 O ATOM 594 CB LEU A 43 -6.271 -7.543 -0.629 1.00 0.00 C ATOM 595 CG LEU A 43 -5.968 -6.544 0.496 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.882 -7.100 1.400 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.552 -5.186 -0.051 1.00 0.00 C ATOM 0 H LEU A 43 -7.471 -8.854 -2.308 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.389 -6.104 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.048 -8.225 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.377 -8.142 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.883 -6.400 1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.671 -6.387 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.218 -8.041 1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.977 -7.272 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.346 -4.508 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.655 -5.298 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.357 -4.778 -0.663 1.00 0.00 H new ATOM 603 N LYS A 44 -4.741 -7.382 -3.285 1.00 0.00 N ATOM 604 CA LYS A 44 -3.534 -7.023 -4.007 1.00 0.00 C ATOM 605 C LYS A 44 -3.834 -5.948 -5.023 1.00 0.00 C ATOM 606 O LYS A 44 -3.023 -5.064 -5.242 1.00 0.00 O ATOM 607 CB LYS A 44 -2.891 -8.225 -4.690 1.00 0.00 C ATOM 608 CG LYS A 44 -1.382 -8.265 -4.509 1.00 0.00 C ATOM 609 CD LYS A 44 -1.005 -9.070 -3.284 1.00 0.00 C ATOM 610 CE LYS A 44 -1.117 -10.562 -3.551 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.336 -10.973 -4.751 1.00 0.00 N ATOM 0 H LYS A 44 -4.940 -8.382 -3.256 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.820 -6.644 -3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.325 -9.141 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.125 -8.201 -5.754 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.917 -8.702 -5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.996 -7.250 -4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.015 -8.827 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.654 -8.797 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.762 -11.114 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.165 -10.828 -3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.132 -11.883 -4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.976 -11.072 -5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.382 -10.251 -4.962 1.00 0.00 H new ATOM 625 N LYS A 45 -5.023 -5.991 -5.606 1.00 0.00 N ATOM 626 CA LYS A 45 -5.426 -4.933 -6.516 1.00 0.00 C ATOM 627 C LYS A 45 -5.473 -3.619 -5.743 1.00 0.00 C ATOM 628 O LYS A 45 -4.810 -2.648 -6.102 1.00 0.00 O ATOM 629 CB LYS A 45 -6.792 -5.237 -7.147 1.00 0.00 C ATOM 630 CG LYS A 45 -7.493 -4.022 -7.755 1.00 0.00 C ATOM 631 CD LYS A 45 -6.528 -3.118 -8.518 1.00 0.00 C ATOM 632 CE LYS A 45 -7.257 -2.302 -9.571 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.428 -2.097 -10.790 1.00 0.00 N ATOM 0 H LYS A 45 -5.712 -6.731 -5.469 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.703 -4.860 -7.328 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.660 -5.991 -7.923 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.441 -5.672 -6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.281 -4.359 -8.429 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.975 -3.449 -6.963 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.024 -2.449 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.757 -3.724 -8.993 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.184 -2.807 -9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.533 -1.334 -9.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.963 -1.536 -11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.555 -1.592 -10.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.186 -3.020 -11.205 1.00 0.00 H new ATOM 647 N TYR A 46 -6.222 -3.619 -4.644 1.00 0.00 N ATOM 648 CA TYR A 46 -6.336 -2.425 -3.814 1.00 0.00 C ATOM 649 C TYR A 46 -4.958 -1.998 -3.310 1.00 0.00 C ATOM 650 O TYR A 46 -4.566 -0.841 -3.457 1.00 0.00 O ATOM 651 CB TYR A 46 -7.304 -2.687 -2.640 1.00 0.00 C ATOM 652 CG TYR A 46 -7.078 -1.829 -1.404 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.659 -0.505 -1.509 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.283 -2.349 -0.133 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.441 0.266 -0.383 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.075 -1.582 0.996 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.655 -0.276 0.866 1.00 0.00 C ATOM 658 OH TYR A 46 -6.448 0.492 1.990 1.00 0.00 O ATOM 0 H TYR A 46 -6.754 -4.423 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.742 -1.610 -4.413 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.324 -2.528 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.225 -3.736 -2.353 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.502 -0.074 -2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.611 -3.372 -0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.105 1.288 -0.481 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.241 -2.004 1.976 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.864 0.058 2.764 1.00 0.00 H new ATOM 668 N ILE A 47 -4.226 -2.936 -2.723 1.00 0.00 N ATOM 669 CA ILE A 47 -2.894 -2.647 -2.215 1.00 0.00 C ATOM 670 C ILE A 47 -1.965 -2.253 -3.371 1.00 0.00 C ATOM 671 O ILE A 47 -1.062 -1.433 -3.207 1.00 0.00 O ATOM 672 CB ILE A 47 -2.326 -3.832 -1.396 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.431 -3.308 -0.276 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.586 -4.835 -2.272 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.194 -2.857 0.954 1.00 0.00 C ATOM 0 H ILE A 47 -4.532 -3.900 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.962 -1.802 -1.530 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.166 -4.368 -0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.727 -4.090 0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.843 -2.472 -0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.206 -5.648 -1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.269 -5.238 -3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.753 -4.338 -2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.492 -2.498 1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.878 -2.053 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.761 -3.696 1.358 1.00 0.00 H new ATOM 679 N ALA A 48 -2.213 -2.838 -4.545 1.00 0.00 N ATOM 680 CA ALA A 48 -1.430 -2.527 -5.737 1.00 0.00 C ATOM 681 C ALA A 48 -1.602 -1.061 -6.094 1.00 0.00 C ATOM 682 O ALA A 48 -0.652 -0.380 -6.480 1.00 0.00 O ATOM 683 CB ALA A 48 -1.839 -3.403 -6.911 1.00 0.00 C ATOM 0 H ALA A 48 -2.949 -3.528 -4.693 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.381 -2.728 -5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.237 -3.147 -7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.680 -4.451 -6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.893 -3.240 -7.137 1.00 0.00 H new ATOM 689 N GLU A 49 -2.830 -0.574 -5.969 1.00 0.00 N ATOM 690 CA GLU A 49 -3.091 0.837 -6.174 1.00 0.00 C ATOM 691 C GLU A 49 -2.262 1.619 -5.161 1.00 0.00 C ATOM 692 O GLU A 49 -1.727 2.690 -5.439 1.00 0.00 O ATOM 693 CB GLU A 49 -4.586 1.144 -6.003 1.00 0.00 C ATOM 694 CG GLU A 49 -4.899 2.616 -5.809 1.00 0.00 C ATOM 695 CD GLU A 49 -4.663 3.085 -4.387 1.00 0.00 C ATOM 696 OE1 GLU A 49 -4.388 2.230 -3.518 1.00 0.00 O ATOM 697 OE2 GLU A 49 -4.749 4.307 -4.143 1.00 0.00 O ATOM 0 H GLU A 49 -3.650 -1.131 -5.729 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.815 1.125 -7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.123 0.782 -6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.964 0.587 -5.146 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.284 3.206 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.939 2.800 -6.080 1.00 0.00 H new ATOM 704 N LEU A 50 -2.117 1.013 -3.996 1.00 0.00 N ATOM 705 CA LEU A 50 -1.352 1.583 -2.912 1.00 0.00 C ATOM 706 C LEU A 50 0.130 1.673 -3.250 1.00 0.00 C ATOM 707 O LEU A 50 0.708 2.759 -3.259 1.00 0.00 O ATOM 708 CB LEU A 50 -1.541 0.721 -1.677 1.00 0.00 C ATOM 709 CG LEU A 50 -1.595 1.494 -0.384 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.374 2.383 -0.267 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.870 2.306 -0.325 1.00 0.00 C ATOM 0 H LEU A 50 -2.531 0.106 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.710 2.597 -2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.463 0.150 -1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.725 0.001 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.594 0.801 0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.418 2.940 0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.526 1.769 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.351 3.081 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.904 2.863 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.897 3.003 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.730 1.638 -0.381 1.00 0.00 H new ATOM 717 N GLU A 51 0.749 0.525 -3.512 1.00 0.00 N ATOM 718 CA GLU A 51 2.176 0.489 -3.814 1.00 0.00 C ATOM 719 C GLU A 51 2.534 1.516 -4.884 1.00 0.00 C ATOM 720 O GLU A 51 3.595 2.136 -4.826 1.00 0.00 O ATOM 721 CB GLU A 51 2.613 -0.910 -4.254 1.00 0.00 C ATOM 722 CG GLU A 51 1.723 -1.520 -5.315 1.00 0.00 C ATOM 723 CD GLU A 51 2.070 -1.051 -6.714 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.143 -0.433 -6.885 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.272 -1.304 -7.641 1.00 0.00 O ATOM 0 H GLU A 51 0.289 -0.385 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 51 2.712 0.742 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.634 -0.860 -4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.629 -1.567 -3.384 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.804 -2.606 -5.270 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.684 -1.269 -5.100 1.00 0.00 H new ATOM 732 N VAL A 52 1.638 1.711 -5.852 1.00 0.00 N ATOM 733 CA VAL A 52 1.872 2.697 -6.899 1.00 0.00 C ATOM 734 C VAL A 52 1.795 4.098 -6.337 1.00 0.00 C ATOM 735 O VAL A 52 2.470 5.015 -6.805 1.00 0.00 O ATOM 736 CB VAL A 52 0.901 2.534 -8.093 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.508 3.005 -7.756 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.435 3.267 -9.313 1.00 0.00 C ATOM 0 H VAL A 52 0.756 1.205 -5.930 1.00 0.00 H new ATOM 0 HA VAL A 52 2.878 2.523 -7.281 1.00 0.00 H new ATOM 0 HB VAL A 52 0.837 1.470 -8.319 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.154 2.871 -8.624 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.897 2.422 -6.921 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.483 4.060 -7.481 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.741 3.143 -10.144 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.540 4.327 -9.083 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.407 2.857 -9.587 1.00 0.00 H new ATOM 742 N GLN A 53 1.016 4.232 -5.289 1.00 0.00 N ATOM 743 CA GLN A 53 0.871 5.504 -4.609 1.00 0.00 C ATOM 744 C GLN A 53 2.129 5.811 -3.784 1.00 0.00 C ATOM 745 O GLN A 53 3.134 6.251 -4.340 1.00 0.00 O ATOM 746 CB GLN A 53 -0.400 5.498 -3.752 1.00 0.00 C ATOM 747 CG GLN A 53 -1.668 5.247 -4.553 1.00 0.00 C ATOM 748 CD GLN A 53 -2.475 6.510 -4.780 1.00 0.00 C ATOM 749 OE1 GLN A 53 -3.562 6.674 -4.226 1.00 0.00 O ATOM 750 NE2 GLN A 53 -1.944 7.410 -5.599 1.00 0.00 N ATOM 0 H GLN A 53 0.469 3.472 -4.885 1.00 0.00 H new ATOM 0 HA GLN A 53 0.765 6.302 -5.344 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.307 4.731 -2.983 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.487 6.455 -3.238 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.404 4.811 -5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.284 4.516 -4.030 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.040 7.231 -6.036 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.440 8.280 -5.791 1.00 0.00 H new ATOM 757 N THR A 54 2.083 5.539 -2.480 1.00 0.00 N ATOM 758 CA THR A 54 3.231 5.738 -1.593 1.00 0.00 C ATOM 759 C THR A 54 3.789 7.159 -1.673 1.00 0.00 C ATOM 760 O THR A 54 3.567 7.878 -2.646 1.00 0.00 O ATOM 761 CB THR A 54 4.322 4.720 -1.914 1.00 0.00 C ATOM 762 OG1 THR A 54 4.762 4.846 -3.255 1.00 0.00 O ATOM 763 CG2 THR A 54 3.859 3.298 -1.708 1.00 0.00 C ATOM 0 H THR A 54 1.254 5.176 -2.010 1.00 0.00 H new ATOM 0 HA THR A 54 2.883 5.589 -0.571 1.00 0.00 H new ATOM 0 HB THR A 54 5.139 4.934 -1.225 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.548 5.743 -3.587 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.671 2.612 -1.950 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.564 3.159 -0.668 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.007 3.095 -2.357 1.00 0.00 H new ATOM 768 N GLY A 55 4.496 7.566 -0.619 1.00 0.00 N ATOM 769 CA GLY A 55 5.087 8.896 -0.577 1.00 0.00 C ATOM 770 C GLY A 55 4.161 9.979 -1.103 1.00 0.00 C ATOM 771 O GLY A 55 4.618 10.995 -1.623 1.00 0.00 O ATOM 0 H GLY A 55 4.670 6.997 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.364 9.131 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.006 8.897 -1.163 1.00 0.00 H new ATOM 775 N MET A 56 2.857 9.757 -0.973 1.00 0.00 N ATOM 776 CA MET A 56 1.870 10.719 -1.445 1.00 0.00 C ATOM 777 C MET A 56 1.862 11.967 -0.568 1.00 0.00 C ATOM 778 O MET A 56 0.862 12.275 0.082 1.00 0.00 O ATOM 779 CB MET A 56 0.478 10.082 -1.461 1.00 0.00 C ATOM 780 CG MET A 56 -0.458 10.690 -2.492 1.00 0.00 C ATOM 781 SD MET A 56 -0.991 9.498 -3.735 1.00 0.00 S ATOM 782 CE MET A 56 0.568 8.718 -4.147 1.00 0.00 C ATOM 0 H MET A 56 2.461 8.920 -0.545 1.00 0.00 H new ATOM 0 HA MET A 56 2.140 11.014 -2.459 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.578 9.015 -1.658 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.030 10.182 -0.472 1.00 0.00 H new ATOM 0 HG2 MET A 56 -1.333 11.098 -1.986 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.043 11.523 -2.985 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.496 8.260 -5.133 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.360 9.467 -4.152 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.798 7.951 -3.407 1.00 0.00 H new ATOM 792 N THR A 57 2.981 12.685 -0.559 1.00 0.00 N ATOM 793 CA THR A 57 3.103 13.901 0.237 1.00 0.00 C ATOM 794 C THR A 57 4.235 14.782 -0.280 1.00 0.00 C ATOM 795 O THR A 57 5.411 14.443 -0.143 1.00 0.00 O ATOM 796 CB THR A 57 3.348 13.550 1.707 1.00 0.00 C ATOM 797 OG1 THR A 57 2.901 12.235 1.989 1.00 0.00 O ATOM 798 CG2 THR A 57 2.654 14.488 2.670 1.00 0.00 C ATOM 0 H THR A 57 3.816 12.446 -1.094 1.00 0.00 H new ATOM 0 HA THR A 57 2.168 14.455 0.151 1.00 0.00 H new ATOM 0 HB THR A 57 4.425 13.641 1.851 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.067 12.028 2.932 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.869 14.183 3.694 1.00 0.00 H new ATOM 0 HG22 THR A 57 3.014 15.504 2.511 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.578 14.454 2.500 1.00 0.00 H new ATOM 803 N GLN A 58 3.873 15.915 -0.873 1.00 0.00 N ATOM 804 CA GLN A 58 4.861 16.847 -1.409 1.00 0.00 C ATOM 805 C GLN A 58 4.713 18.224 -0.772 1.00 0.00 C ATOM 806 O GLN A 58 5.692 18.801 -0.304 1.00 99.99 O ATOM 807 CB GLN A 58 4.715 16.959 -2.929 1.00 0.00 C ATOM 808 CG GLN A 58 4.557 15.618 -3.625 1.00 0.00 C ATOM 809 CD GLN A 58 5.887 14.999 -4.006 1.00 0.00 C ATOM 810 OE1 GLN A 58 6.934 15.372 -3.475 1.00 0.00 O ATOM 811 NE2 GLN A 58 5.853 14.046 -4.931 1.00 0.00 N ATOM 0 H GLN A 58 2.904 16.211 -0.995 1.00 0.00 H new ATOM 0 HA GLN A 58 5.852 16.461 -1.172 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.850 17.582 -3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.590 17.468 -3.333 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.017 14.934 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.950 15.747 -4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.963 13.768 -5.345 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.717 13.592 -5.228 1.00 0.00 H new TER 818 GLN A 58