USER MOD reduce.3.24.130724 H: found=0, std=0, add=562, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 562 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 51 MET CE :methyl 150:sc= -0.332 (180deg=-0.15) USER MOD Set 1.2: A 75 LYS NZ :NH3+ 164:sc= -0.228 (180deg=-0.721) USER MOD Single : A 1 ALA N :NH3+ -147:sc= 0.0467 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.42) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 8 GLN : amide:sc= 0.0887 K(o=0.089,f=-2.6!) USER MOD Single : A 13 LYS NZ :NH3+ -116:sc= -0.312 (180deg=-4.42!) USER MOD Single : A 17 SER OG : rot -24:sc= 0.724 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -107:sc= 0 (180deg=-0.621) USER MOD Single : A 38 SER OG : rot -34:sc= 1.2 USER MOD Single : A 41 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.2) USER MOD Single : A 42 ASN : amide:sc= 0.0446 X(o=0.045,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 53 ASN : amide:sc= -0.0433 K(o=-0.043,f=-1.8!) USER MOD Single : A 60 ASN : amide:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -136:sc= -0.55 (180deg=-2.75) USER MOD Single : A 72 MET CE :methyl 166:sc= -0.575 (180deg=-1.08) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.255 17.099 -7.480 1.00 1.43 N ATOM 2 CA ALA A 1 10.408 16.091 -8.178 1.00 1.35 C ATOM 3 C ALA A 1 10.178 14.891 -7.260 1.00 1.11 C ATOM 4 O ALA A 1 10.151 15.012 -6.051 1.00 1.30 O ATOM 5 CB ALA A 1 11.114 15.619 -9.454 1.00 2.33 C ATOM 0 H1 ALA A 1 10.979 18.055 -7.783 1.00 1.43 H new ATOM 0 H2 ALA A 1 11.124 17.011 -6.452 1.00 1.43 H new ATOM 0 H3 ALA A 1 12.255 16.936 -7.717 1.00 1.43 H new ATOM 0 HA ALA A 1 9.451 16.545 -8.436 1.00 1.35 H new ATOM 0 HB1 ALA A 1 10.492 14.882 -9.962 1.00 2.33 H new ATOM 0 HB2 ALA A 1 11.280 16.470 -10.114 1.00 2.33 H new ATOM 0 HB3 ALA A 1 12.072 15.168 -9.194 1.00 2.33 H new ATOM 13 N ASP A 2 10.016 13.734 -7.833 1.00 1.13 N ATOM 14 CA ASP A 2 9.792 12.516 -7.012 1.00 1.00 C ATOM 15 C ASP A 2 9.796 11.292 -7.920 1.00 0.80 C ATOM 16 O ASP A 2 8.754 10.757 -8.242 1.00 0.77 O ATOM 17 CB ASP A 2 8.449 12.608 -6.303 1.00 1.04 C ATOM 18 CG ASP A 2 7.368 13.037 -7.297 1.00 1.66 C ATOM 19 OD1 ASP A 2 7.655 13.059 -8.482 1.00 2.26 O ATOM 20 OD2 ASP A 2 6.270 13.334 -6.855 1.00 2.21 O ATOM 0 H ASP A 2 10.029 13.579 -8.841 1.00 1.13 H new ATOM 0 HA ASP A 2 10.586 12.432 -6.270 1.00 1.00 H new ATOM 0 HB2 ASP A 2 8.192 11.644 -5.865 1.00 1.04 H new ATOM 0 HB3 ASP A 2 8.508 13.325 -5.484 1.00 1.04 H new ATOM 25 N GLN A 3 10.942 10.765 -8.231 1.00 0.74 N ATOM 26 CA GLN A 3 11.014 9.481 -8.994 1.00 0.58 C ATOM 27 C GLN A 3 11.331 8.421 -7.937 1.00 0.38 C ATOM 28 O GLN A 3 12.333 8.527 -7.256 1.00 0.32 O ATOM 29 CB GLN A 3 12.120 9.551 -10.058 1.00 0.57 C ATOM 30 CG GLN A 3 13.491 9.576 -9.381 1.00 0.81 C ATOM 31 CD GLN A 3 14.545 10.126 -10.348 1.00 0.78 C ATOM 32 OE1 GLN A 3 14.345 11.156 -10.960 1.00 0.99 O ATOM 33 NE2 GLN A 3 15.667 9.478 -10.509 1.00 1.84 N ATOM 0 H GLN A 3 11.846 11.170 -7.989 1.00 0.74 H new ATOM 0 HA GLN A 3 10.090 9.259 -9.528 1.00 0.58 H new ATOM 0 HB2 GLN A 3 12.050 8.692 -10.725 1.00 0.57 H new ATOM 0 HB3 GLN A 3 11.991 10.443 -10.671 1.00 0.57 H new ATOM 0 HG2 GLN A 3 13.451 10.194 -8.484 1.00 0.81 H new ATOM 0 HG3 GLN A 3 13.767 8.570 -9.063 1.00 0.81 H new ATOM 0 HE21 GLN A 3 15.835 8.613 -9.995 1.00 1.84 H new ATOM 0 HE22 GLN A 3 16.376 9.837 -11.149 1.00 1.84 H new ATOM 42 N LEU A 4 10.527 7.406 -7.754 1.00 0.32 N ATOM 43 CA LEU A 4 10.897 6.416 -6.703 1.00 0.20 C ATOM 44 C LEU A 4 12.242 5.805 -7.091 1.00 0.26 C ATOM 45 O LEU A 4 12.458 5.424 -8.224 1.00 0.35 O ATOM 46 CB LEU A 4 9.835 5.321 -6.573 1.00 0.29 C ATOM 47 CG LEU A 4 8.484 5.934 -6.187 1.00 0.17 C ATOM 48 CD1 LEU A 4 7.409 4.842 -6.237 1.00 0.21 C ATOM 49 CD2 LEU A 4 8.557 6.530 -4.768 1.00 0.02 C ATOM 0 H LEU A 4 9.663 7.224 -8.265 1.00 0.32 H new ATOM 0 HA LEU A 4 10.965 6.915 -5.736 1.00 0.20 H new ATOM 0 HB2 LEU A 4 9.741 4.782 -7.516 1.00 0.29 H new ATOM 0 HB3 LEU A 4 10.141 4.595 -5.820 1.00 0.29 H new ATOM 0 HG LEU A 4 8.234 6.731 -6.887 1.00 0.17 H new ATOM 0 HD11 LEU A 4 6.444 5.269 -5.964 1.00 0.21 H new ATOM 0 HD12 LEU A 4 7.352 4.433 -7.246 1.00 0.21 H new ATOM 0 HD13 LEU A 4 7.665 4.047 -5.537 1.00 0.21 H new ATOM 0 HD21 LEU A 4 7.592 6.962 -4.505 1.00 0.02 H new ATOM 0 HD22 LEU A 4 8.809 5.744 -4.056 1.00 0.02 H new ATOM 0 HD23 LEU A 4 9.322 7.306 -4.738 1.00 0.02 H new ATOM 61 N THR A 5 13.154 5.710 -6.162 1.00 0.23 N ATOM 62 CA THR A 5 14.488 5.129 -6.474 1.00 0.31 C ATOM 63 C THR A 5 14.431 3.603 -6.375 1.00 0.37 C ATOM 64 O THR A 5 13.536 3.041 -5.774 1.00 0.39 O ATOM 65 CB THR A 5 15.517 5.661 -5.474 1.00 0.29 C ATOM 66 OG1 THR A 5 15.223 5.155 -4.179 1.00 0.29 O ATOM 67 CG2 THR A 5 15.468 7.190 -5.451 1.00 0.22 C ATOM 0 H THR A 5 13.030 6.012 -5.196 1.00 0.23 H new ATOM 0 HA THR A 5 14.773 5.412 -7.487 1.00 0.31 H new ATOM 0 HB THR A 5 16.514 5.337 -5.773 1.00 0.29 H new ATOM 0 HG1 THR A 5 15.882 5.494 -3.538 1.00 0.29 H new ATOM 0 HG21 THR A 5 16.202 7.567 -4.738 1.00 0.22 H new ATOM 0 HG22 THR A 5 15.696 7.576 -6.444 1.00 0.22 H new ATOM 0 HG23 THR A 5 14.472 7.518 -5.154 1.00 0.22 H new ATOM 75 N GLU A 6 15.378 2.930 -6.969 1.00 0.42 N ATOM 76 CA GLU A 6 15.385 1.441 -6.926 1.00 0.49 C ATOM 77 C GLU A 6 15.380 0.942 -5.475 1.00 0.49 C ATOM 78 O GLU A 6 14.711 -0.016 -5.144 1.00 0.53 O ATOM 79 CB GLU A 6 16.641 0.924 -7.632 1.00 0.55 C ATOM 80 CG GLU A 6 16.561 1.247 -9.126 1.00 1.15 C ATOM 81 CD GLU A 6 16.750 2.750 -9.337 1.00 1.06 C ATOM 82 OE1 GLU A 6 17.257 3.396 -8.435 1.00 0.89 O ATOM 83 OE2 GLU A 6 16.385 3.229 -10.398 1.00 2.08 O ATOM 0 H GLU A 6 16.151 3.350 -7.485 1.00 0.42 H new ATOM 0 HA GLU A 6 14.491 1.071 -7.427 1.00 0.49 H new ATOM 0 HB2 GLU A 6 17.529 1.383 -7.198 1.00 0.55 H new ATOM 0 HB3 GLU A 6 16.735 -0.152 -7.487 1.00 0.55 H new ATOM 0 HG2 GLU A 6 17.327 0.694 -9.669 1.00 1.15 H new ATOM 0 HG3 GLU A 6 15.597 0.932 -9.525 1.00 1.15 H new ATOM 90 N GLU A 7 16.115 1.581 -4.606 1.00 0.47 N ATOM 91 CA GLU A 7 16.143 1.135 -3.181 1.00 0.49 C ATOM 92 C GLU A 7 14.775 1.367 -2.535 1.00 0.46 C ATOM 93 O GLU A 7 14.275 0.528 -1.813 1.00 0.56 O ATOM 94 CB GLU A 7 17.203 1.939 -2.423 1.00 0.46 C ATOM 95 CG GLU A 7 18.579 1.670 -3.035 1.00 0.60 C ATOM 96 CD GLU A 7 19.643 2.472 -2.282 1.00 1.95 C ATOM 97 OE1 GLU A 7 19.277 3.432 -1.624 1.00 2.18 O ATOM 98 OE2 GLU A 7 20.805 2.113 -2.378 1.00 3.20 O ATOM 0 H GLU A 7 16.697 2.391 -4.819 1.00 0.47 H new ATOM 0 HA GLU A 7 16.383 0.073 -3.141 1.00 0.49 H new ATOM 0 HB2 GLU A 7 16.972 3.003 -2.473 1.00 0.46 H new ATOM 0 HB3 GLU A 7 17.201 1.661 -1.369 1.00 0.46 H new ATOM 0 HG2 GLU A 7 18.808 0.606 -2.985 1.00 0.60 H new ATOM 0 HG3 GLU A 7 18.579 1.947 -4.089 1.00 0.60 H new ATOM 105 N GLN A 8 14.153 2.491 -2.791 1.00 0.33 N ATOM 106 CA GLN A 8 12.814 2.741 -2.182 1.00 0.30 C ATOM 107 C GLN A 8 11.842 1.691 -2.714 1.00 0.29 C ATOM 108 O GLN A 8 10.980 1.213 -2.004 1.00 0.28 O ATOM 109 CB GLN A 8 12.317 4.141 -2.543 1.00 0.30 C ATOM 110 CG GLN A 8 13.155 5.186 -1.805 1.00 0.29 C ATOM 111 CD GLN A 8 12.721 6.586 -2.244 1.00 0.34 C ATOM 112 OE1 GLN A 8 12.130 6.749 -3.292 1.00 0.59 O ATOM 113 NE2 GLN A 8 12.990 7.610 -1.481 1.00 0.97 N ATOM 0 H GLN A 8 14.510 3.237 -3.388 1.00 0.33 H new ATOM 0 HA GLN A 8 12.884 2.675 -1.096 1.00 0.30 H new ATOM 0 HB2 GLN A 8 12.387 4.297 -3.619 1.00 0.30 H new ATOM 0 HB3 GLN A 8 11.266 4.246 -2.274 1.00 0.30 H new ATOM 0 HG2 GLN A 8 13.029 5.075 -0.728 1.00 0.29 H new ATOM 0 HG3 GLN A 8 14.213 5.037 -2.019 1.00 0.29 H new ATOM 0 HE21 GLN A 8 13.486 7.473 -0.600 1.00 0.97 H new ATOM 0 HE22 GLN A 8 12.704 8.547 -1.765 1.00 0.97 H new ATOM 122 N ILE A 9 11.976 1.328 -3.962 1.00 0.30 N ATOM 123 CA ILE A 9 11.058 0.310 -4.534 1.00 0.29 C ATOM 124 C ILE A 9 11.324 -1.039 -3.860 1.00 0.26 C ATOM 125 O ILE A 9 10.410 -1.758 -3.511 1.00 0.25 O ATOM 126 CB ILE A 9 11.272 0.205 -6.051 1.00 0.29 C ATOM 127 CG1 ILE A 9 10.846 1.518 -6.719 1.00 0.36 C ATOM 128 CG2 ILE A 9 10.425 -0.940 -6.606 1.00 0.29 C ATOM 129 CD1 ILE A 9 11.315 1.530 -8.177 1.00 0.36 C ATOM 0 H ILE A 9 12.679 1.692 -4.605 1.00 0.30 H new ATOM 0 HA ILE A 9 10.024 0.603 -4.353 1.00 0.29 H new ATOM 0 HB ILE A 9 12.325 0.015 -6.256 1.00 0.29 H new ATOM 0 HG12 ILE A 9 9.762 1.625 -6.674 1.00 0.36 H new ATOM 0 HG13 ILE A 9 11.273 2.366 -6.182 1.00 0.36 H new ATOM 0 HG21 ILE A 9 10.576 -1.016 -7.683 1.00 0.29 H new ATOM 0 HG22 ILE A 9 10.722 -1.875 -6.131 1.00 0.29 H new ATOM 0 HG23 ILE A 9 9.372 -0.747 -6.400 1.00 0.29 H new ATOM 0 HD11 ILE A 9 11.011 2.464 -8.649 1.00 0.36 H new ATOM 0 HD12 ILE A 9 12.401 1.443 -8.211 1.00 0.36 H new ATOM 0 HD13 ILE A 9 10.867 0.691 -8.710 1.00 0.36 H new ATOM 141 N ALA A 10 12.566 -1.393 -3.680 1.00 0.25 N ATOM 142 CA ALA A 10 12.882 -2.696 -3.039 1.00 0.22 C ATOM 143 C ALA A 10 12.330 -2.745 -1.600 1.00 0.20 C ATOM 144 O ALA A 10 11.708 -3.709 -1.209 1.00 0.30 O ATOM 145 CB ALA A 10 14.411 -2.891 -3.034 1.00 0.25 C ATOM 0 H ALA A 10 13.376 -0.834 -3.950 1.00 0.25 H new ATOM 0 HA ALA A 10 12.411 -3.500 -3.604 1.00 0.22 H new ATOM 0 HB1 ALA A 10 14.655 -3.845 -2.566 1.00 0.25 H new ATOM 0 HB2 ALA A 10 14.782 -2.885 -4.059 1.00 0.25 H new ATOM 0 HB3 ALA A 10 14.879 -2.082 -2.474 1.00 0.25 H new ATOM 151 N GLU A 11 12.546 -1.725 -0.810 1.00 0.16 N ATOM 152 CA GLU A 11 12.031 -1.748 0.588 1.00 0.16 C ATOM 153 C GLU A 11 10.500 -1.896 0.538 1.00 0.12 C ATOM 154 O GLU A 11 9.917 -2.621 1.320 1.00 0.12 O ATOM 155 CB GLU A 11 12.475 -0.438 1.295 1.00 0.23 C ATOM 156 CG GLU A 11 11.327 0.193 2.091 1.00 0.85 C ATOM 157 CD GLU A 11 11.863 1.351 2.935 1.00 1.20 C ATOM 158 OE1 GLU A 11 13.072 1.451 3.070 1.00 1.92 O ATOM 159 OE2 GLU A 11 11.056 2.118 3.434 1.00 1.54 O ATOM 0 H GLU A 11 13.055 -0.881 -1.073 1.00 0.16 H new ATOM 0 HA GLU A 11 12.431 -2.588 1.156 1.00 0.16 H new ATOM 0 HB2 GLU A 11 13.309 -0.650 1.964 1.00 0.23 H new ATOM 0 HB3 GLU A 11 12.836 0.273 0.551 1.00 0.23 H new ATOM 0 HG2 GLU A 11 10.554 0.552 1.411 1.00 0.85 H new ATOM 0 HG3 GLU A 11 10.863 -0.555 2.734 1.00 0.85 H new ATOM 166 N PHE A 12 9.843 -1.227 -0.376 1.00 0.11 N ATOM 167 CA PHE A 12 8.359 -1.362 -0.453 1.00 0.07 C ATOM 168 C PHE A 12 7.996 -2.802 -0.829 1.00 0.04 C ATOM 169 O PHE A 12 7.081 -3.378 -0.275 1.00 0.06 O ATOM 170 CB PHE A 12 7.769 -0.419 -1.503 1.00 0.04 C ATOM 171 CG PHE A 12 8.169 1.034 -1.282 1.00 0.13 C ATOM 172 CD1 PHE A 12 8.404 1.558 0.005 1.00 2.03 C ATOM 173 CD2 PHE A 12 8.287 1.872 -2.399 1.00 2.23 C ATOM 174 CE1 PHE A 12 8.753 2.905 0.157 1.00 1.99 C ATOM 175 CE2 PHE A 12 8.638 3.215 -2.242 1.00 2.27 C ATOM 176 CZ PHE A 12 8.871 3.733 -0.965 1.00 0.30 C ATOM 0 H PHE A 12 10.264 -0.602 -1.063 1.00 0.11 H new ATOM 0 HA PHE A 12 7.947 -1.104 0.522 1.00 0.07 H new ATOM 0 HB2 PHE A 12 8.097 -0.735 -2.493 1.00 0.04 H new ATOM 0 HB3 PHE A 12 6.682 -0.498 -1.486 1.00 0.04 H new ATOM 0 HD1 PHE A 12 8.315 0.921 0.873 1.00 2.03 H new ATOM 0 HD2 PHE A 12 8.105 1.477 -3.388 1.00 2.23 H new ATOM 0 HE1 PHE A 12 8.932 3.307 1.143 1.00 1.99 H new ATOM 0 HE2 PHE A 12 8.729 3.854 -3.108 1.00 2.27 H new ATOM 0 HZ PHE A 12 9.142 4.771 -0.844 1.00 0.30 H new ATOM 186 N LYS A 13 8.682 -3.390 -1.767 1.00 0.04 N ATOM 187 CA LYS A 13 8.345 -4.785 -2.173 1.00 0.04 C ATOM 188 C LYS A 13 8.548 -5.769 -1.021 1.00 0.06 C ATOM 189 O LYS A 13 7.733 -6.644 -0.803 1.00 0.10 O ATOM 190 CB LYS A 13 9.229 -5.200 -3.349 1.00 0.06 C ATOM 191 CG LYS A 13 8.869 -6.629 -3.777 1.00 0.14 C ATOM 192 CD LYS A 13 9.341 -6.880 -5.217 1.00 0.04 C ATOM 193 CE LYS A 13 8.506 -6.065 -6.224 1.00 0.14 C ATOM 194 NZ LYS A 13 9.223 -4.798 -6.544 1.00 0.79 N ATOM 0 H LYS A 13 9.461 -2.967 -2.271 1.00 0.04 H new ATOM 0 HA LYS A 13 7.294 -4.808 -2.461 1.00 0.04 H new ATOM 0 HB2 LYS A 13 9.090 -4.513 -4.183 1.00 0.06 H new ATOM 0 HB3 LYS A 13 10.280 -5.147 -3.065 1.00 0.06 H new ATOM 0 HG2 LYS A 13 9.334 -7.348 -3.102 1.00 0.14 H new ATOM 0 HG3 LYS A 13 7.791 -6.778 -3.707 1.00 0.14 H new ATOM 0 HD2 LYS A 13 10.393 -6.611 -5.310 1.00 0.04 H new ATOM 0 HD3 LYS A 13 9.262 -7.942 -5.449 1.00 0.04 H new ATOM 0 HE2 LYS A 13 8.344 -6.644 -7.133 1.00 0.14 H new ATOM 0 HE3 LYS A 13 7.524 -5.845 -5.806 1.00 0.14 H new ATOM 0 HZ1 LYS A 13 8.659 -3.988 -6.217 1.00 0.79 H new ATOM 0 HZ2 LYS A 13 10.147 -4.792 -6.067 1.00 0.79 H new ATOM 0 HZ3 LYS A 13 9.364 -4.729 -7.572 1.00 0.79 H new ATOM 208 N GLU A 14 9.614 -5.654 -0.281 1.00 0.06 N ATOM 209 CA GLU A 14 9.823 -6.613 0.840 1.00 0.09 C ATOM 210 C GLU A 14 8.677 -6.457 1.831 1.00 0.10 C ATOM 211 O GLU A 14 8.104 -7.424 2.300 1.00 0.18 O ATOM 212 CB GLU A 14 11.141 -6.309 1.554 1.00 0.11 C ATOM 213 CG GLU A 14 12.289 -6.448 0.564 1.00 0.26 C ATOM 214 CD GLU A 14 13.614 -6.135 1.262 1.00 0.79 C ATOM 215 OE1 GLU A 14 13.576 -5.522 2.316 1.00 0.55 O ATOM 216 OE2 GLU A 14 14.645 -6.511 0.730 1.00 2.01 O ATOM 0 H GLU A 14 10.341 -4.948 -0.400 1.00 0.06 H new ATOM 0 HA GLU A 14 9.856 -7.629 0.447 1.00 0.09 H new ATOM 0 HB2 GLU A 14 11.121 -5.300 1.967 1.00 0.11 H new ATOM 0 HB3 GLU A 14 11.282 -6.993 2.391 1.00 0.11 H new ATOM 0 HG2 GLU A 14 12.311 -7.459 0.158 1.00 0.26 H new ATOM 0 HG3 GLU A 14 12.141 -5.770 -0.277 1.00 0.26 H new ATOM 223 N ALA A 15 8.335 -5.241 2.154 1.00 0.03 N ATOM 224 CA ALA A 15 7.224 -5.018 3.119 1.00 0.08 C ATOM 225 C ALA A 15 5.931 -5.563 2.510 1.00 0.11 C ATOM 226 O ALA A 15 5.130 -6.182 3.179 1.00 0.16 O ATOM 227 CB ALA A 15 7.083 -3.524 3.436 1.00 0.10 C ATOM 0 H ALA A 15 8.775 -4.395 1.793 1.00 0.03 H new ATOM 0 HA ALA A 15 7.436 -5.538 4.053 1.00 0.08 H new ATOM 0 HB1 ALA A 15 6.266 -3.378 4.143 1.00 0.10 H new ATOM 0 HB2 ALA A 15 8.011 -3.155 3.872 1.00 0.10 H new ATOM 0 HB3 ALA A 15 6.871 -2.976 2.518 1.00 0.10 H new ATOM 233 N PHE A 16 5.722 -5.331 1.242 1.00 0.07 N ATOM 234 CA PHE A 16 4.490 -5.819 0.565 1.00 0.08 C ATOM 235 C PHE A 16 4.476 -7.342 0.580 1.00 0.09 C ATOM 236 O PHE A 16 3.446 -7.965 0.747 1.00 0.14 O ATOM 237 CB PHE A 16 4.508 -5.307 -0.879 1.00 0.09 C ATOM 238 CG PHE A 16 3.179 -5.541 -1.560 1.00 0.07 C ATOM 239 CD1 PHE A 16 2.944 -6.742 -2.240 1.00 0.11 C ATOM 240 CD2 PHE A 16 2.196 -4.543 -1.540 1.00 0.05 C ATOM 241 CE1 PHE A 16 1.728 -6.946 -2.901 1.00 0.11 C ATOM 242 CE2 PHE A 16 0.975 -4.749 -2.195 1.00 0.04 C ATOM 243 CZ PHE A 16 0.745 -5.950 -2.878 1.00 0.07 C ATOM 0 H PHE A 16 6.364 -4.816 0.639 1.00 0.07 H new ATOM 0 HA PHE A 16 3.599 -5.457 1.078 1.00 0.08 H new ATOM 0 HB2 PHE A 16 4.741 -4.242 -0.887 1.00 0.09 H new ATOM 0 HB3 PHE A 16 5.298 -5.810 -1.436 1.00 0.09 H new ATOM 0 HD1 PHE A 16 3.702 -7.511 -2.254 1.00 0.11 H new ATOM 0 HD2 PHE A 16 2.380 -3.615 -1.020 1.00 0.05 H new ATOM 0 HE1 PHE A 16 1.548 -7.871 -3.428 1.00 0.11 H new ATOM 0 HE2 PHE A 16 0.213 -3.984 -2.173 1.00 0.04 H new ATOM 0 HZ PHE A 16 -0.194 -6.108 -3.388 1.00 0.07 H new ATOM 253 N SER A 17 5.606 -7.947 0.366 1.00 0.20 N ATOM 254 CA SER A 17 5.664 -9.428 0.321 1.00 0.22 C ATOM 255 C SER A 17 5.290 -10.079 1.659 1.00 0.20 C ATOM 256 O SER A 17 4.750 -11.167 1.711 1.00 0.21 O ATOM 257 CB SER A 17 7.083 -9.855 -0.057 1.00 0.32 C ATOM 258 OG SER A 17 7.995 -9.370 0.919 1.00 1.06 O ATOM 0 H SER A 17 6.498 -7.475 0.219 1.00 0.20 H new ATOM 0 HA SER A 17 4.936 -9.761 -0.419 1.00 0.22 H new ATOM 0 HB2 SER A 17 7.144 -10.941 -0.120 1.00 0.32 H new ATOM 0 HB3 SER A 17 7.343 -9.464 -1.041 1.00 0.32 H new ATOM 0 HG SER A 17 7.609 -8.589 1.368 1.00 1.06 H new ATOM 264 N LEU A 18 5.593 -9.407 2.746 1.00 0.23 N ATOM 265 CA LEU A 18 5.291 -9.943 4.110 1.00 0.23 C ATOM 266 C LEU A 18 3.786 -10.195 4.268 1.00 0.18 C ATOM 267 O LEU A 18 3.382 -11.065 5.014 1.00 0.20 O ATOM 268 CB LEU A 18 5.721 -8.897 5.168 1.00 0.26 C ATOM 269 CG LEU A 18 7.197 -9.061 5.561 1.00 0.18 C ATOM 270 CD1 LEU A 18 7.644 -7.835 6.370 1.00 0.27 C ATOM 271 CD2 LEU A 18 7.376 -10.315 6.436 1.00 0.12 C ATOM 0 H LEU A 18 6.045 -8.493 2.743 1.00 0.23 H new ATOM 0 HA LEU A 18 5.831 -10.880 4.245 1.00 0.23 H new ATOM 0 HB2 LEU A 18 5.558 -7.893 4.775 1.00 0.26 H new ATOM 0 HB3 LEU A 18 5.095 -8.997 6.055 1.00 0.26 H new ATOM 0 HG LEU A 18 7.795 -9.159 4.655 1.00 0.18 H new ATOM 0 HD11 LEU A 18 8.691 -7.947 6.651 1.00 0.27 H new ATOM 0 HD12 LEU A 18 7.525 -6.936 5.765 1.00 0.27 H new ATOM 0 HD13 LEU A 18 7.034 -7.750 7.269 1.00 0.27 H new ATOM 0 HD21 LEU A 18 8.426 -10.422 6.709 1.00 0.12 H new ATOM 0 HD22 LEU A 18 6.774 -10.217 7.340 1.00 0.12 H new ATOM 0 HD23 LEU A 18 7.054 -11.196 5.880 1.00 0.12 H new ATOM 283 N PHE A 19 2.954 -9.430 3.607 1.00 0.15 N ATOM 284 CA PHE A 19 1.476 -9.615 3.762 1.00 0.11 C ATOM 285 C PHE A 19 0.908 -10.369 2.562 1.00 0.07 C ATOM 286 O PHE A 19 -0.289 -10.495 2.398 1.00 0.07 O ATOM 287 CB PHE A 19 0.829 -8.250 3.942 1.00 0.10 C ATOM 288 CG PHE A 19 1.405 -7.657 5.202 1.00 0.06 C ATOM 289 CD1 PHE A 19 2.668 -7.057 5.173 1.00 0.07 C ATOM 290 CD2 PHE A 19 0.696 -7.738 6.404 1.00 0.08 C ATOM 291 CE1 PHE A 19 3.226 -6.538 6.346 1.00 0.04 C ATOM 292 CE2 PHE A 19 1.250 -7.213 7.578 1.00 0.08 C ATOM 293 CZ PHE A 19 2.517 -6.614 7.548 1.00 0.02 C ATOM 0 H PHE A 19 3.232 -8.686 2.967 1.00 0.15 H new ATOM 0 HA PHE A 19 1.259 -10.218 4.644 1.00 0.11 H new ATOM 0 HB2 PHE A 19 1.034 -7.609 3.084 1.00 0.10 H new ATOM 0 HB3 PHE A 19 -0.254 -8.343 4.019 1.00 0.10 H new ATOM 0 HD1 PHE A 19 3.214 -6.994 4.243 1.00 0.07 H new ATOM 0 HD2 PHE A 19 -0.278 -8.205 6.427 1.00 0.08 H new ATOM 0 HE1 PHE A 19 4.203 -6.079 6.323 1.00 0.04 H new ATOM 0 HE2 PHE A 19 0.701 -7.270 8.506 1.00 0.08 H new ATOM 0 HZ PHE A 19 2.945 -6.211 8.454 1.00 0.02 H new ATOM 303 N ASP A 20 1.770 -10.941 1.769 1.00 0.06 N ATOM 304 CA ASP A 20 1.314 -11.777 0.622 1.00 0.05 C ATOM 305 C ASP A 20 1.438 -13.226 1.088 1.00 0.06 C ATOM 306 O ASP A 20 2.455 -13.865 0.909 1.00 0.09 O ATOM 307 CB ASP A 20 2.225 -11.537 -0.584 1.00 0.09 C ATOM 308 CG ASP A 20 1.761 -12.402 -1.757 1.00 0.13 C ATOM 309 OD1 ASP A 20 0.781 -13.110 -1.596 1.00 1.13 O ATOM 310 OD2 ASP A 20 2.395 -12.341 -2.798 1.00 0.91 O ATOM 0 H ASP A 20 2.782 -10.864 1.867 1.00 0.06 H new ATOM 0 HA ASP A 20 0.293 -11.537 0.324 1.00 0.05 H new ATOM 0 HB2 ASP A 20 2.204 -10.484 -0.865 1.00 0.09 H new ATOM 0 HB3 ASP A 20 3.257 -11.778 -0.327 1.00 0.09 H new ATOM 315 N LYS A 21 0.436 -13.716 1.762 1.00 0.05 N ATOM 316 CA LYS A 21 0.509 -15.088 2.338 1.00 0.08 C ATOM 317 C LYS A 21 0.405 -16.183 1.288 1.00 0.01 C ATOM 318 O LYS A 21 0.869 -17.282 1.515 1.00 0.02 O ATOM 319 CB LYS A 21 -0.619 -15.267 3.356 1.00 0.15 C ATOM 320 CG LYS A 21 -0.540 -14.170 4.427 1.00 0.16 C ATOM 321 CD LYS A 21 0.689 -14.385 5.323 1.00 0.20 C ATOM 322 CE LYS A 21 0.507 -13.621 6.637 1.00 0.35 C ATOM 323 NZ LYS A 21 1.681 -13.866 7.520 1.00 2.14 N ATOM 0 H LYS A 21 -0.438 -13.221 1.940 1.00 0.05 H new ATOM 0 HA LYS A 21 1.487 -15.184 2.809 1.00 0.08 H new ATOM 0 HB2 LYS A 21 -1.585 -15.226 2.852 1.00 0.15 H new ATOM 0 HB3 LYS A 21 -0.545 -16.249 3.824 1.00 0.15 H new ATOM 0 HG2 LYS A 21 -0.484 -13.191 3.951 1.00 0.16 H new ATOM 0 HG3 LYS A 21 -1.446 -14.178 5.033 1.00 0.16 H new ATOM 0 HD2 LYS A 21 0.823 -15.448 5.524 1.00 0.20 H new ATOM 0 HD3 LYS A 21 1.588 -14.041 4.812 1.00 0.20 H new ATOM 0 HE2 LYS A 21 0.404 -12.554 6.439 1.00 0.35 H new ATOM 0 HE3 LYS A 21 -0.408 -13.943 7.133 1.00 0.35 H new ATOM 0 HZ1 LYS A 21 1.558 -13.347 8.413 1.00 2.14 H new ATOM 0 HZ2 LYS A 21 1.759 -14.884 7.719 1.00 2.14 H new ATOM 0 HZ3 LYS A 21 2.547 -13.538 7.046 1.00 2.14 H new ATOM 337 N ASP A 22 -0.228 -15.949 0.175 1.00 0.05 N ATOM 338 CA ASP A 22 -0.384 -17.057 -0.824 1.00 0.12 C ATOM 339 C ASP A 22 0.664 -16.945 -1.929 1.00 0.17 C ATOM 340 O ASP A 22 0.692 -17.760 -2.830 1.00 0.24 O ATOM 341 CB ASP A 22 -1.781 -16.974 -1.444 1.00 0.17 C ATOM 342 CG ASP A 22 -2.827 -17.369 -0.399 1.00 0.26 C ATOM 343 OD1 ASP A 22 -2.457 -18.017 0.567 1.00 0.97 O ATOM 344 OD2 ASP A 22 -3.981 -17.017 -0.582 1.00 0.81 O ATOM 0 H ASP A 22 -0.641 -15.055 -0.090 1.00 0.05 H new ATOM 0 HA ASP A 22 -0.249 -18.011 -0.314 1.00 0.12 H new ATOM 0 HB2 ASP A 22 -1.972 -15.962 -1.801 1.00 0.17 H new ATOM 0 HB3 ASP A 22 -1.847 -17.635 -2.308 1.00 0.17 H new ATOM 349 N GLY A 23 1.531 -15.969 -1.901 1.00 0.16 N ATOM 350 CA GLY A 23 2.549 -15.870 -2.982 1.00 0.24 C ATOM 351 C GLY A 23 1.859 -15.480 -4.289 1.00 0.27 C ATOM 352 O GLY A 23 2.262 -15.888 -5.360 1.00 0.34 O ATOM 0 H GLY A 23 1.578 -15.244 -1.185 1.00 0.16 H new ATOM 0 HA2 GLY A 23 3.304 -15.128 -2.720 1.00 0.24 H new ATOM 0 HA3 GLY A 23 3.065 -16.823 -3.100 1.00 0.24 H new ATOM 356 N ASP A 24 0.821 -14.684 -4.207 1.00 0.23 N ATOM 357 CA ASP A 24 0.095 -14.251 -5.442 1.00 0.28 C ATOM 358 C ASP A 24 0.514 -12.828 -5.833 1.00 0.25 C ATOM 359 O ASP A 24 0.131 -12.322 -6.869 1.00 0.30 O ATOM 360 CB ASP A 24 -1.416 -14.304 -5.207 1.00 0.31 C ATOM 361 CG ASP A 24 -2.148 -14.100 -6.535 1.00 0.54 C ATOM 362 OD1 ASP A 24 -1.531 -14.308 -7.567 1.00 1.66 O ATOM 363 OD2 ASP A 24 -3.313 -13.740 -6.497 1.00 0.49 O ATOM 0 H ASP A 24 0.444 -14.314 -3.334 1.00 0.23 H new ATOM 0 HA ASP A 24 0.353 -14.929 -6.255 1.00 0.28 H new ATOM 0 HB2 ASP A 24 -1.693 -15.264 -4.771 1.00 0.31 H new ATOM 0 HB3 ASP A 24 -1.711 -13.533 -4.495 1.00 0.31 H new ATOM 368 N GLY A 25 1.319 -12.188 -5.025 1.00 0.17 N ATOM 369 CA GLY A 25 1.784 -10.813 -5.368 1.00 0.13 C ATOM 370 C GLY A 25 0.706 -9.771 -5.043 1.00 0.11 C ATOM 371 O GLY A 25 0.759 -8.657 -5.525 1.00 0.09 O ATOM 0 H GLY A 25 1.674 -12.559 -4.143 1.00 0.17 H new ATOM 0 HA2 GLY A 25 2.695 -10.584 -4.814 1.00 0.13 H new ATOM 0 HA3 GLY A 25 2.035 -10.764 -6.428 1.00 0.13 H new ATOM 375 N THR A 26 -0.280 -10.120 -4.245 1.00 0.12 N ATOM 376 CA THR A 26 -1.368 -9.142 -3.910 1.00 0.10 C ATOM 377 C THR A 26 -1.656 -9.148 -2.410 1.00 0.09 C ATOM 378 O THR A 26 -1.400 -10.109 -1.712 1.00 0.09 O ATOM 379 CB THR A 26 -2.648 -9.514 -4.662 1.00 0.13 C ATOM 380 OG1 THR A 26 -3.070 -10.809 -4.258 1.00 0.16 O ATOM 381 CG2 THR A 26 -2.380 -9.509 -6.168 1.00 0.13 C ATOM 0 H THR A 26 -0.378 -11.039 -3.812 1.00 0.12 H new ATOM 0 HA THR A 26 -1.036 -8.147 -4.206 1.00 0.10 H new ATOM 0 HB THR A 26 -3.428 -8.788 -4.434 1.00 0.13 H new ATOM 0 HG1 THR A 26 -3.891 -11.050 -4.737 1.00 0.16 H new ATOM 0 HG21 THR A 26 -3.293 -9.774 -6.701 1.00 0.13 H new ATOM 0 HG22 THR A 26 -2.055 -8.515 -6.477 1.00 0.13 H new ATOM 0 HG23 THR A 26 -1.600 -10.234 -6.401 1.00 0.13 H new ATOM 389 N ILE A 27 -2.212 -8.070 -1.925 1.00 0.08 N ATOM 390 CA ILE A 27 -2.561 -7.967 -0.477 1.00 0.06 C ATOM 391 C ILE A 27 -3.987 -7.435 -0.380 1.00 0.08 C ATOM 392 O ILE A 27 -4.469 -6.776 -1.280 1.00 0.11 O ATOM 393 CB ILE A 27 -1.591 -7.011 0.239 1.00 0.06 C ATOM 394 CG1 ILE A 27 -1.668 -5.606 -0.380 1.00 0.06 C ATOM 395 CG2 ILE A 27 -0.161 -7.551 0.118 1.00 0.07 C ATOM 396 CD1 ILE A 27 -0.741 -4.656 0.383 1.00 0.07 C ATOM 0 H ILE A 27 -2.443 -7.245 -2.478 1.00 0.08 H new ATOM 0 HA ILE A 27 -2.484 -8.944 0.001 1.00 0.06 H new ATOM 0 HB ILE A 27 -1.871 -6.945 1.290 1.00 0.06 H new ATOM 0 HG12 ILE A 27 -1.381 -5.644 -1.431 1.00 0.06 H new ATOM 0 HG13 ILE A 27 -2.693 -5.237 -0.343 1.00 0.06 H new ATOM 0 HG21 ILE A 27 0.527 -6.875 0.625 1.00 0.07 H new ATOM 0 HG22 ILE A 27 -0.105 -8.538 0.578 1.00 0.07 H new ATOM 0 HG23 ILE A 27 0.112 -7.625 -0.935 1.00 0.07 H new ATOM 0 HD11 ILE A 27 -0.797 -3.661 -0.058 1.00 0.07 H new ATOM 0 HD12 ILE A 27 -1.049 -4.608 1.428 1.00 0.07 H new ATOM 0 HD13 ILE A 27 0.284 -5.022 0.323 1.00 0.07 H new ATOM 408 N THR A 28 -4.677 -7.714 0.686 1.00 0.08 N ATOM 409 CA THR A 28 -6.075 -7.216 0.800 1.00 0.09 C ATOM 410 C THR A 28 -6.083 -5.768 1.281 1.00 0.06 C ATOM 411 O THR A 28 -5.115 -5.271 1.822 1.00 0.02 O ATOM 412 CB THR A 28 -6.850 -8.061 1.810 1.00 0.11 C ATOM 413 OG1 THR A 28 -6.569 -7.592 3.124 1.00 0.09 O ATOM 414 CG2 THR A 28 -6.442 -9.531 1.689 1.00 0.12 C ATOM 0 H THR A 28 -4.339 -8.260 1.478 1.00 0.08 H new ATOM 0 HA THR A 28 -6.541 -7.283 -0.183 1.00 0.09 H new ATOM 0 HB THR A 28 -7.918 -7.975 1.609 1.00 0.11 H new ATOM 0 HG1 THR A 28 -7.065 -8.130 3.776 1.00 0.09 H new ATOM 0 HG21 THR A 28 -7.000 -10.124 2.413 1.00 0.12 H new ATOM 0 HG22 THR A 28 -6.660 -9.888 0.682 1.00 0.12 H new ATOM 0 HG23 THR A 28 -5.374 -9.630 1.885 1.00 0.12 H new ATOM 422 N THR A 29 -7.183 -5.095 1.098 1.00 0.08 N ATOM 423 CA THR A 29 -7.297 -3.684 1.547 1.00 0.06 C ATOM 424 C THR A 29 -7.199 -3.597 3.075 1.00 0.07 C ATOM 425 O THR A 29 -6.695 -2.634 3.619 1.00 0.06 O ATOM 426 CB THR A 29 -8.651 -3.131 1.096 1.00 0.07 C ATOM 427 OG1 THR A 29 -9.662 -4.093 1.361 1.00 0.08 O ATOM 428 CG2 THR A 29 -8.608 -2.832 -0.404 1.00 0.07 C ATOM 0 H THR A 29 -8.019 -5.470 0.650 1.00 0.08 H new ATOM 0 HA THR A 29 -6.484 -3.103 1.111 1.00 0.06 H new ATOM 0 HB THR A 29 -8.870 -2.212 1.640 1.00 0.07 H new ATOM 0 HG1 THR A 29 -10.531 -3.742 1.075 1.00 0.08 H new ATOM 0 HG21 THR A 29 -9.573 -2.438 -0.724 1.00 0.07 H new ATOM 0 HG22 THR A 29 -7.830 -2.096 -0.606 1.00 0.07 H new ATOM 0 HG23 THR A 29 -8.390 -3.749 -0.952 1.00 0.07 H new ATOM 436 N LYS A 30 -7.694 -4.583 3.771 1.00 0.10 N ATOM 437 CA LYS A 30 -7.654 -4.554 5.263 1.00 0.13 C ATOM 438 C LYS A 30 -6.208 -4.616 5.769 1.00 0.11 C ATOM 439 O LYS A 30 -5.930 -4.253 6.895 1.00 0.14 O ATOM 440 CB LYS A 30 -8.432 -5.757 5.804 1.00 0.17 C ATOM 441 CG LYS A 30 -9.916 -5.600 5.463 1.00 0.26 C ATOM 442 CD LYS A 30 -10.661 -6.900 5.788 1.00 0.39 C ATOM 443 CE LYS A 30 -10.677 -7.133 7.302 1.00 1.87 C ATOM 444 NZ LYS A 30 -11.740 -8.122 7.639 1.00 3.55 N ATOM 0 H LYS A 30 -8.128 -5.414 3.369 1.00 0.10 H new ATOM 0 HA LYS A 30 -8.103 -3.624 5.611 1.00 0.13 H new ATOM 0 HB2 LYS A 30 -8.044 -6.679 5.371 1.00 0.17 H new ATOM 0 HB3 LYS A 30 -8.302 -5.832 6.884 1.00 0.17 H new ATOM 0 HG2 LYS A 30 -10.344 -4.773 6.030 1.00 0.26 H new ATOM 0 HG3 LYS A 30 -10.033 -5.357 4.407 1.00 0.26 H new ATOM 0 HD2 LYS A 30 -11.682 -6.848 5.409 1.00 0.39 H new ATOM 0 HD3 LYS A 30 -10.178 -7.740 5.288 1.00 0.39 H new ATOM 0 HE2 LYS A 30 -9.706 -7.499 7.635 1.00 1.87 H new ATOM 0 HE3 LYS A 30 -10.860 -6.194 7.824 1.00 1.87 H new ATOM 0 HZ1 LYS A 30 -11.753 -8.282 8.667 1.00 3.55 H new ATOM 0 HZ2 LYS A 30 -12.664 -7.756 7.334 1.00 3.55 H new ATOM 0 HZ3 LYS A 30 -11.546 -9.020 7.152 1.00 3.55 H new ATOM 458 N GLU A 31 -5.288 -5.104 4.972 1.00 0.07 N ATOM 459 CA GLU A 31 -3.870 -5.220 5.452 1.00 0.08 C ATOM 460 C GLU A 31 -3.054 -4.027 4.950 1.00 0.08 C ATOM 461 O GLU A 31 -1.881 -3.901 5.241 1.00 0.17 O ATOM 462 CB GLU A 31 -3.256 -6.508 4.908 1.00 0.07 C ATOM 463 CG GLU A 31 -4.025 -7.711 5.456 1.00 0.10 C ATOM 464 CD GLU A 31 -3.627 -8.969 4.682 1.00 0.08 C ATOM 465 OE1 GLU A 31 -3.134 -8.830 3.575 1.00 0.25 O ATOM 466 OE2 GLU A 31 -3.824 -10.051 5.210 1.00 0.22 O ATOM 0 H GLU A 31 -5.453 -5.425 4.018 1.00 0.07 H new ATOM 0 HA GLU A 31 -3.860 -5.235 6.542 1.00 0.08 H new ATOM 0 HB2 GLU A 31 -3.289 -6.507 3.819 1.00 0.07 H new ATOM 0 HB3 GLU A 31 -2.206 -6.573 5.195 1.00 0.07 H new ATOM 0 HG2 GLU A 31 -3.810 -7.841 6.517 1.00 0.10 H new ATOM 0 HG3 GLU A 31 -5.098 -7.541 5.367 1.00 0.10 H new ATOM 473 N LEU A 32 -3.658 -3.150 4.200 1.00 0.08 N ATOM 474 CA LEU A 32 -2.904 -1.972 3.687 1.00 0.06 C ATOM 475 C LEU A 32 -2.380 -1.138 4.866 1.00 0.07 C ATOM 476 O LEU A 32 -1.211 -0.815 4.938 1.00 0.06 O ATOM 477 CB LEU A 32 -3.840 -1.136 2.800 1.00 0.05 C ATOM 478 CG LEU A 32 -3.213 0.224 2.476 1.00 0.03 C ATOM 479 CD1 LEU A 32 -1.820 0.021 1.883 1.00 0.03 C ATOM 480 CD2 LEU A 32 -4.098 0.956 1.462 1.00 0.02 C ATOM 0 H LEU A 32 -4.638 -3.197 3.920 1.00 0.08 H new ATOM 0 HA LEU A 32 -2.048 -2.299 3.096 1.00 0.06 H new ATOM 0 HB2 LEU A 32 -4.049 -1.674 1.876 1.00 0.05 H new ATOM 0 HB3 LEU A 32 -4.794 -0.990 3.307 1.00 0.05 H new ATOM 0 HG LEU A 32 -3.131 0.815 3.389 1.00 0.03 H new ATOM 0 HD11 LEU A 32 -1.377 0.990 1.654 1.00 0.03 H new ATOM 0 HD12 LEU A 32 -1.191 -0.504 2.602 1.00 0.03 H new ATOM 0 HD13 LEU A 32 -1.896 -0.568 0.969 1.00 0.03 H new ATOM 0 HD21 LEU A 32 -3.657 1.925 1.227 1.00 0.02 H new ATOM 0 HD22 LEU A 32 -4.176 0.362 0.551 1.00 0.02 H new ATOM 0 HD23 LEU A 32 -5.092 1.102 1.885 1.00 0.02 H new ATOM 492 N GLY A 33 -3.234 -0.791 5.792 1.00 0.07 N ATOM 493 CA GLY A 33 -2.785 0.019 6.962 1.00 0.08 C ATOM 494 C GLY A 33 -1.597 -0.656 7.658 1.00 0.07 C ATOM 495 O GLY A 33 -0.611 -0.017 7.972 1.00 0.08 O ATOM 0 H GLY A 33 -4.225 -1.034 5.789 1.00 0.07 H new ATOM 0 HA2 GLY A 33 -2.501 1.018 6.632 1.00 0.08 H new ATOM 0 HA3 GLY A 33 -3.608 0.138 7.667 1.00 0.08 H new ATOM 499 N THR A 34 -1.686 -1.931 7.921 1.00 0.07 N ATOM 500 CA THR A 34 -0.559 -2.619 8.619 1.00 0.07 C ATOM 501 C THR A 34 0.721 -2.508 7.784 1.00 0.06 C ATOM 502 O THR A 34 1.785 -2.236 8.304 1.00 0.06 O ATOM 503 CB THR A 34 -0.903 -4.092 8.849 1.00 0.09 C ATOM 504 OG1 THR A 34 -2.151 -4.185 9.522 1.00 0.14 O ATOM 505 CG2 THR A 34 0.186 -4.742 9.702 1.00 0.07 C ATOM 0 H THR A 34 -2.482 -2.523 7.686 1.00 0.07 H new ATOM 0 HA THR A 34 -0.398 -2.138 9.584 1.00 0.07 H new ATOM 0 HB THR A 34 -0.967 -4.606 7.890 1.00 0.09 H new ATOM 0 HG1 THR A 34 -2.374 -5.128 9.669 1.00 0.14 H new ATOM 0 HG21 THR A 34 -0.058 -5.791 9.866 1.00 0.07 H new ATOM 0 HG22 THR A 34 1.144 -4.669 9.187 1.00 0.07 H new ATOM 0 HG23 THR A 34 0.250 -4.230 10.662 1.00 0.07 H new ATOM 513 N VAL A 35 0.633 -2.691 6.492 1.00 0.06 N ATOM 514 CA VAL A 35 1.858 -2.563 5.647 1.00 0.07 C ATOM 515 C VAL A 35 2.389 -1.131 5.802 1.00 0.05 C ATOM 516 O VAL A 35 3.576 -0.903 5.931 1.00 0.10 O ATOM 517 CB VAL A 35 1.504 -2.824 4.175 1.00 0.11 C ATOM 518 CG1 VAL A 35 2.689 -2.438 3.283 1.00 0.09 C ATOM 519 CG2 VAL A 35 1.173 -4.307 3.973 1.00 0.16 C ATOM 0 H VAL A 35 -0.224 -2.921 5.989 1.00 0.06 H new ATOM 0 HA VAL A 35 2.611 -3.287 5.958 1.00 0.07 H new ATOM 0 HB VAL A 35 0.636 -2.222 3.906 1.00 0.11 H new ATOM 0 HG11 VAL A 35 2.435 -2.624 2.240 1.00 0.09 H new ATOM 0 HG12 VAL A 35 2.917 -1.381 3.418 1.00 0.09 H new ATOM 0 HG13 VAL A 35 3.560 -3.034 3.556 1.00 0.09 H new ATOM 0 HG21 VAL A 35 0.923 -4.485 2.927 1.00 0.16 H new ATOM 0 HG22 VAL A 35 2.036 -4.913 4.248 1.00 0.16 H new ATOM 0 HG23 VAL A 35 0.324 -4.579 4.600 1.00 0.16 H new ATOM 529 N MET A 36 1.501 -0.169 5.795 1.00 0.09 N ATOM 530 CA MET A 36 1.921 1.255 5.949 1.00 0.06 C ATOM 531 C MET A 36 2.616 1.448 7.305 1.00 0.04 C ATOM 532 O MET A 36 3.667 2.053 7.399 1.00 0.08 O ATOM 533 CB MET A 36 0.691 2.169 5.858 1.00 0.05 C ATOM 534 CG MET A 36 0.262 2.333 4.395 1.00 0.14 C ATOM 535 SD MET A 36 -0.975 3.649 4.276 1.00 1.20 S ATOM 536 CE MET A 36 -0.840 3.932 2.494 1.00 0.40 C ATOM 0 H MET A 36 0.497 -0.311 5.688 1.00 0.09 H new ATOM 0 HA MET A 36 2.618 1.513 5.152 1.00 0.06 H new ATOM 0 HB2 MET A 36 -0.129 1.748 6.440 1.00 0.05 H new ATOM 0 HB3 MET A 36 0.920 3.144 6.289 1.00 0.05 H new ATOM 0 HG2 MET A 36 1.126 2.574 3.776 1.00 0.14 H new ATOM 0 HG3 MET A 36 -0.149 1.397 4.018 1.00 0.14 H new ATOM 0 HE1 MET A 36 -0.323 4.875 2.313 1.00 0.40 H new ATOM 0 HE2 MET A 36 -0.278 3.117 2.038 1.00 0.40 H new ATOM 0 HE3 MET A 36 -1.837 3.975 2.056 1.00 0.40 H new ATOM 546 N ARG A 37 2.032 0.923 8.355 1.00 0.09 N ATOM 547 CA ARG A 37 2.642 1.047 9.716 1.00 0.12 C ATOM 548 C ARG A 37 4.021 0.390 9.714 1.00 0.08 C ATOM 549 O ARG A 37 4.962 0.894 10.294 1.00 0.09 O ATOM 550 CB ARG A 37 1.752 0.331 10.738 1.00 0.23 C ATOM 551 CG ARG A 37 0.445 1.116 10.925 1.00 0.27 C ATOM 552 CD ARG A 37 -0.385 0.517 12.087 1.00 0.86 C ATOM 553 NE ARG A 37 -1.818 0.368 11.672 1.00 0.40 N ATOM 554 CZ ARG A 37 -2.458 1.342 11.079 1.00 0.76 C ATOM 555 NH1 ARG A 37 -1.889 2.504 10.919 1.00 0.69 N ATOM 556 NH2 ARG A 37 -3.683 1.157 10.668 1.00 1.54 N ATOM 0 H ARG A 37 1.151 0.409 8.327 1.00 0.09 H new ATOM 0 HA ARG A 37 2.734 2.101 9.978 1.00 0.12 H new ATOM 0 HB2 ARG A 37 1.534 -0.682 10.399 1.00 0.23 H new ATOM 0 HB3 ARG A 37 2.274 0.243 11.691 1.00 0.23 H new ATOM 0 HG2 ARG A 37 0.669 2.163 11.132 1.00 0.27 H new ATOM 0 HG3 ARG A 37 -0.137 1.090 10.004 1.00 0.27 H new ATOM 0 HD2 ARG A 37 0.022 -0.453 12.373 1.00 0.86 H new ATOM 0 HD3 ARG A 37 -0.317 1.162 12.963 1.00 0.86 H new ATOM 0 HE ARG A 37 -2.303 -0.510 11.856 1.00 0.40 H new ATOM 0 HH11 ARG A 37 -0.939 2.658 11.257 1.00 0.69 H new ATOM 0 HH12 ARG A 37 -2.394 3.260 10.456 1.00 0.69 H new ATOM 0 HH21 ARG A 37 -4.138 0.255 10.810 1.00 1.54 H new ATOM 0 HH22 ARG A 37 -4.185 1.914 10.205 1.00 1.54 H new ATOM 570 N SER A 38 4.154 -0.727 9.051 1.00 0.08 N ATOM 571 CA SER A 38 5.478 -1.404 8.996 1.00 0.10 C ATOM 572 C SER A 38 6.431 -0.551 8.154 1.00 0.10 C ATOM 573 O SER A 38 7.635 -0.648 8.285 1.00 0.13 O ATOM 574 CB SER A 38 5.334 -2.796 8.383 1.00 0.16 C ATOM 575 OG SER A 38 5.043 -2.668 6.998 1.00 0.13 O ATOM 0 H SER A 38 3.403 -1.198 8.546 1.00 0.08 H new ATOM 0 HA SER A 38 5.877 -1.515 10.004 1.00 0.10 H new ATOM 0 HB2 SER A 38 6.253 -3.365 8.523 1.00 0.16 H new ATOM 0 HB3 SER A 38 4.539 -3.347 8.885 1.00 0.16 H new ATOM 0 HG SER A 38 4.489 -1.873 6.852 1.00 0.13 H new ATOM 581 N LEU A 39 5.917 0.278 7.283 1.00 0.10 N ATOM 582 CA LEU A 39 6.817 1.118 6.438 1.00 0.16 C ATOM 583 C LEU A 39 7.208 2.402 7.185 1.00 0.14 C ATOM 584 O LEU A 39 8.055 3.149 6.735 1.00 0.18 O ATOM 585 CB LEU A 39 6.108 1.483 5.132 1.00 0.22 C ATOM 586 CG LEU A 39 6.033 0.253 4.215 1.00 0.26 C ATOM 587 CD1 LEU A 39 5.132 0.580 3.022 1.00 0.27 C ATOM 588 CD2 LEU A 39 7.442 -0.141 3.714 1.00 0.25 C ATOM 0 H LEU A 39 4.919 0.409 7.121 1.00 0.10 H new ATOM 0 HA LEU A 39 7.720 0.549 6.217 1.00 0.16 H new ATOM 0 HB2 LEU A 39 5.104 1.851 5.344 1.00 0.22 H new ATOM 0 HB3 LEU A 39 6.644 2.289 4.630 1.00 0.22 H new ATOM 0 HG LEU A 39 5.622 -0.587 4.775 1.00 0.26 H new ATOM 0 HD11 LEU A 39 5.071 -0.287 2.364 1.00 0.27 H new ATOM 0 HD12 LEU A 39 4.134 0.835 3.379 1.00 0.27 H new ATOM 0 HD13 LEU A 39 5.548 1.425 2.473 1.00 0.27 H new ATOM 0 HD21 LEU A 39 7.367 -1.014 3.066 1.00 0.25 H new ATOM 0 HD22 LEU A 39 7.875 0.689 3.155 1.00 0.25 H new ATOM 0 HD23 LEU A 39 8.079 -0.376 4.567 1.00 0.25 H new ATOM 600 N GLY A 40 6.624 2.655 8.337 1.00 0.09 N ATOM 601 CA GLY A 40 6.991 3.880 9.130 1.00 0.12 C ATOM 602 C GLY A 40 5.929 4.980 9.001 1.00 0.20 C ATOM 603 O GLY A 40 6.141 6.090 9.448 1.00 0.23 O ATOM 0 H GLY A 40 5.908 2.066 8.763 1.00 0.09 H new ATOM 0 HA2 GLY A 40 7.111 3.611 10.180 1.00 0.12 H new ATOM 0 HA3 GLY A 40 7.953 4.261 8.787 1.00 0.12 H new ATOM 607 N GLN A 41 4.796 4.705 8.406 1.00 0.21 N ATOM 608 CA GLN A 41 3.743 5.762 8.270 1.00 0.28 C ATOM 609 C GLN A 41 2.660 5.539 9.329 1.00 0.28 C ATOM 610 O GLN A 41 2.445 4.432 9.782 1.00 0.24 O ATOM 611 CB GLN A 41 3.113 5.657 6.879 1.00 0.29 C ATOM 612 CG GLN A 41 4.190 5.869 5.811 1.00 0.36 C ATOM 613 CD GLN A 41 4.644 7.330 5.831 1.00 0.90 C ATOM 614 OE1 GLN A 41 3.851 8.220 6.064 1.00 1.65 O ATOM 615 NE2 GLN A 41 5.895 7.619 5.593 1.00 1.77 N ATOM 0 H GLN A 41 4.553 3.797 8.009 1.00 0.21 H new ATOM 0 HA GLN A 41 4.189 6.747 8.405 1.00 0.28 H new ATOM 0 HB2 GLN A 41 2.648 4.679 6.752 1.00 0.29 H new ATOM 0 HB3 GLN A 41 2.325 6.402 6.768 1.00 0.29 H new ATOM 0 HG2 GLN A 41 5.038 5.210 5.998 1.00 0.36 H new ATOM 0 HG3 GLN A 41 3.798 5.612 4.827 1.00 0.36 H new ATOM 0 HE21 GLN A 41 6.562 6.873 5.397 1.00 1.77 H new ATOM 0 HE22 GLN A 41 6.205 8.591 5.603 1.00 1.77 H new ATOM 624 N ASN A 42 1.981 6.585 9.740 1.00 0.33 N ATOM 625 CA ASN A 42 0.911 6.469 10.781 1.00 0.33 C ATOM 626 C ASN A 42 -0.348 7.177 10.264 1.00 0.35 C ATOM 627 O ASN A 42 -0.598 8.321 10.590 1.00 0.40 O ATOM 628 CB ASN A 42 1.382 7.157 12.064 1.00 0.39 C ATOM 629 CG ASN A 42 0.414 6.829 13.201 1.00 0.41 C ATOM 630 OD1 ASN A 42 0.587 5.850 13.900 1.00 1.24 O ATOM 631 ND2 ASN A 42 -0.606 7.613 13.417 1.00 1.44 N ATOM 0 H ASN A 42 2.127 7.532 9.390 1.00 0.33 H new ATOM 0 HA ASN A 42 0.697 5.420 10.987 1.00 0.33 H new ATOM 0 HB2 ASN A 42 2.388 6.824 12.320 1.00 0.39 H new ATOM 0 HB3 ASN A 42 1.432 8.235 11.914 1.00 0.39 H new ATOM 0 HD21 ASN A 42 -1.259 7.404 14.173 1.00 1.44 H new ATOM 0 HD22 ASN A 42 -0.751 8.435 12.830 1.00 1.44 H new ATOM 638 N PRO A 43 -1.116 6.516 9.438 1.00 0.32 N ATOM 639 CA PRO A 43 -2.350 7.101 8.831 1.00 0.34 C ATOM 640 C PRO A 43 -3.586 7.028 9.744 1.00 0.33 C ATOM 641 O PRO A 43 -3.716 6.124 10.545 1.00 0.34 O ATOM 642 CB PRO A 43 -2.545 6.220 7.587 1.00 0.33 C ATOM 643 CG PRO A 43 -2.039 4.876 7.991 1.00 0.28 C ATOM 644 CD PRO A 43 -0.898 5.126 8.985 1.00 0.27 C ATOM 0 HA PRO A 43 -2.240 8.167 8.631 1.00 0.34 H new ATOM 0 HB2 PRO A 43 -3.594 6.176 7.293 1.00 0.33 H new ATOM 0 HB3 PRO A 43 -1.991 6.612 6.734 1.00 0.33 H new ATOM 0 HG2 PRO A 43 -2.831 4.284 8.449 1.00 0.28 H new ATOM 0 HG3 PRO A 43 -1.684 4.318 7.125 1.00 0.28 H new ATOM 0 HD2 PRO A 43 -0.934 4.424 9.818 1.00 0.27 H new ATOM 0 HD3 PRO A 43 0.077 5.009 8.511 1.00 0.27 H new ATOM 652 N THR A 44 -4.509 7.952 9.618 1.00 0.33 N ATOM 653 CA THR A 44 -5.731 7.889 10.472 1.00 0.32 C ATOM 654 C THR A 44 -6.730 6.932 9.830 1.00 0.32 C ATOM 655 O THR A 44 -6.546 6.485 8.716 1.00 0.33 O ATOM 656 CB THR A 44 -6.376 9.267 10.598 1.00 0.31 C ATOM 657 OG1 THR A 44 -6.586 9.804 9.305 1.00 0.31 O ATOM 658 CG2 THR A 44 -5.461 10.191 11.398 1.00 0.38 C ATOM 0 H THR A 44 -4.468 8.737 8.968 1.00 0.33 H new ATOM 0 HA THR A 44 -5.449 7.543 11.466 1.00 0.32 H new ATOM 0 HB THR A 44 -7.332 9.177 11.114 1.00 0.31 H new ATOM 0 HG1 THR A 44 -7.002 10.688 9.382 1.00 0.31 H new ATOM 0 HG21 THR A 44 -5.924 11.174 11.486 1.00 0.38 H new ATOM 0 HG22 THR A 44 -5.302 9.774 12.392 1.00 0.38 H new ATOM 0 HG23 THR A 44 -4.503 10.286 10.887 1.00 0.38 H new ATOM 666 N GLU A 45 -7.779 6.600 10.528 1.00 0.32 N ATOM 667 CA GLU A 45 -8.778 5.656 9.962 1.00 0.32 C ATOM 668 C GLU A 45 -9.462 6.273 8.736 1.00 0.25 C ATOM 669 O GLU A 45 -9.639 5.621 7.726 1.00 0.23 O ATOM 670 CB GLU A 45 -9.823 5.335 11.028 1.00 0.35 C ATOM 671 CG GLU A 45 -9.219 4.400 12.076 1.00 0.51 C ATOM 672 CD GLU A 45 -8.998 3.017 11.460 1.00 0.44 C ATOM 673 OE1 GLU A 45 -9.627 2.731 10.455 1.00 1.20 O ATOM 674 OE2 GLU A 45 -8.204 2.268 12.005 1.00 1.56 O ATOM 0 H GLU A 45 -7.987 6.942 11.466 1.00 0.32 H new ATOM 0 HA GLU A 45 -8.271 4.742 9.653 1.00 0.32 H new ATOM 0 HB2 GLU A 45 -10.167 6.254 11.502 1.00 0.35 H new ATOM 0 HB3 GLU A 45 -10.694 4.868 10.568 1.00 0.35 H new ATOM 0 HG2 GLU A 45 -8.273 4.804 12.437 1.00 0.51 H new ATOM 0 HG3 GLU A 45 -9.883 4.324 12.937 1.00 0.51 H new ATOM 681 N ALA A 46 -9.854 7.514 8.810 1.00 0.22 N ATOM 682 CA ALA A 46 -10.529 8.146 7.639 1.00 0.16 C ATOM 683 C ALA A 46 -9.569 8.186 6.445 1.00 0.18 C ATOM 684 O ALA A 46 -9.966 7.965 5.319 1.00 0.17 O ATOM 685 CB ALA A 46 -10.964 9.571 8.001 1.00 0.12 C ATOM 0 H ALA A 46 -9.738 8.116 9.625 1.00 0.22 H new ATOM 0 HA ALA A 46 -11.407 7.558 7.372 1.00 0.16 H new ATOM 0 HB1 ALA A 46 -11.457 10.030 7.144 1.00 0.12 H new ATOM 0 HB2 ALA A 46 -11.656 9.537 8.842 1.00 0.12 H new ATOM 0 HB3 ALA A 46 -10.089 10.160 8.275 1.00 0.12 H new ATOM 691 N GLU A 47 -8.307 8.445 6.672 1.00 0.22 N ATOM 692 CA GLU A 47 -7.350 8.468 5.526 1.00 0.27 C ATOM 693 C GLU A 47 -7.227 7.053 4.978 1.00 0.29 C ATOM 694 O GLU A 47 -7.113 6.848 3.789 1.00 0.32 O ATOM 695 CB GLU A 47 -5.974 8.938 5.984 1.00 0.32 C ATOM 696 CG GLU A 47 -6.026 10.421 6.347 1.00 0.32 C ATOM 697 CD GLU A 47 -4.642 10.885 6.805 1.00 0.59 C ATOM 698 OE1 GLU A 47 -3.788 10.036 6.999 1.00 0.97 O ATOM 699 OE2 GLU A 47 -4.461 12.082 6.955 1.00 0.46 O ATOM 0 H GLU A 47 -7.902 8.639 7.588 1.00 0.22 H new ATOM 0 HA GLU A 47 -7.719 9.154 4.763 1.00 0.27 H new ATOM 0 HB2 GLU A 47 -5.649 8.355 6.846 1.00 0.32 H new ATOM 0 HB3 GLU A 47 -5.242 8.774 5.193 1.00 0.32 H new ATOM 0 HG2 GLU A 47 -6.350 11.006 5.486 1.00 0.32 H new ATOM 0 HG3 GLU A 47 -6.757 10.587 7.138 1.00 0.32 H new ATOM 706 N LEU A 48 -7.262 6.065 5.834 1.00 0.30 N ATOM 707 CA LEU A 48 -7.159 4.665 5.346 1.00 0.33 C ATOM 708 C LEU A 48 -8.409 4.328 4.541 1.00 0.29 C ATOM 709 O LEU A 48 -8.330 3.729 3.494 1.00 0.31 O ATOM 710 CB LEU A 48 -7.046 3.687 6.523 1.00 0.36 C ATOM 711 CG LEU A 48 -5.665 3.783 7.189 1.00 0.35 C ATOM 712 CD1 LEU A 48 -5.669 2.932 8.465 1.00 0.49 C ATOM 713 CD2 LEU A 48 -4.565 3.272 6.236 1.00 0.65 C ATOM 0 H LEU A 48 -7.357 6.170 6.844 1.00 0.30 H new ATOM 0 HA LEU A 48 -6.267 4.574 4.726 1.00 0.33 H new ATOM 0 HB2 LEU A 48 -7.823 3.904 7.256 1.00 0.36 H new ATOM 0 HB3 LEU A 48 -7.214 2.669 6.172 1.00 0.36 H new ATOM 0 HG LEU A 48 -5.458 4.826 7.430 1.00 0.35 H new ATOM 0 HD11 LEU A 48 -4.693 2.993 8.946 1.00 0.49 H new ATOM 0 HD12 LEU A 48 -6.434 3.303 9.147 1.00 0.49 H new ATOM 0 HD13 LEU A 48 -5.883 1.894 8.210 1.00 0.49 H new ATOM 0 HD21 LEU A 48 -3.595 3.348 6.726 1.00 0.65 H new ATOM 0 HD22 LEU A 48 -4.761 2.231 5.979 1.00 0.65 H new ATOM 0 HD23 LEU A 48 -4.561 3.875 5.328 1.00 0.65 H new ATOM 725 N GLN A 49 -9.565 4.691 5.016 1.00 0.24 N ATOM 726 CA GLN A 49 -10.798 4.345 4.262 1.00 0.18 C ATOM 727 C GLN A 49 -10.787 5.012 2.888 1.00 0.18 C ATOM 728 O GLN A 49 -11.173 4.419 1.900 1.00 0.16 O ATOM 729 CB GLN A 49 -12.040 4.797 5.038 1.00 0.15 C ATOM 730 CG GLN A 49 -12.290 3.864 6.226 1.00 0.17 C ATOM 731 CD GLN A 49 -13.642 4.204 6.855 1.00 1.05 C ATOM 732 OE1 GLN A 49 -14.174 5.375 6.634 1.00 1.40 O flip ATOM 733 NE2 GLN A 49 -14.220 3.396 7.553 1.00 2.25 N flip ATOM 0 H GLN A 49 -9.709 5.207 5.884 1.00 0.24 H new ATOM 0 HA GLN A 49 -10.828 3.263 4.134 1.00 0.18 H new ATOM 0 HB2 GLN A 49 -11.905 5.819 5.391 1.00 0.15 H new ATOM 0 HB3 GLN A 49 -12.908 4.800 4.379 1.00 0.15 H new ATOM 0 HG2 GLN A 49 -12.279 2.825 5.897 1.00 0.17 H new ATOM 0 HG3 GLN A 49 -11.495 3.973 6.963 1.00 0.17 H new ATOM 0 HE21 GLN A 49 -13.804 2.481 7.725 1.00 2.25 H new ATOM 0 HE22 GLN A 49 -15.122 3.632 7.967 1.00 2.25 H new ATOM 742 N ASP A 50 -10.362 6.244 2.814 1.00 0.21 N ATOM 743 CA ASP A 50 -10.345 6.939 1.502 1.00 0.23 C ATOM 744 C ASP A 50 -9.362 6.204 0.590 1.00 0.26 C ATOM 745 O ASP A 50 -9.625 5.989 -0.576 1.00 0.27 O ATOM 746 CB ASP A 50 -9.909 8.398 1.678 1.00 0.25 C ATOM 747 CG ASP A 50 -11.010 9.189 2.389 1.00 0.95 C ATOM 748 OD1 ASP A 50 -12.145 8.743 2.367 1.00 1.73 O ATOM 749 OD2 ASP A 50 -10.698 10.231 2.943 1.00 1.54 O ATOM 0 H ASP A 50 -10.027 6.795 3.604 1.00 0.21 H new ATOM 0 HA ASP A 50 -11.343 6.936 1.064 1.00 0.23 H new ATOM 0 HB2 ASP A 50 -8.986 8.444 2.256 1.00 0.25 H new ATOM 0 HB3 ASP A 50 -9.699 8.844 0.706 1.00 0.25 H new ATOM 754 N MET A 51 -8.237 5.804 1.116 1.00 0.31 N ATOM 755 CA MET A 51 -7.247 5.067 0.282 1.00 0.34 C ATOM 756 C MET A 51 -7.885 3.759 -0.177 1.00 0.30 C ATOM 757 O MET A 51 -7.689 3.317 -1.292 1.00 0.33 O ATOM 758 CB MET A 51 -5.997 4.779 1.115 1.00 0.40 C ATOM 759 CG MET A 51 -5.305 6.101 1.460 1.00 0.42 C ATOM 760 SD MET A 51 -4.360 6.681 0.029 1.00 0.53 S ATOM 761 CE MET A 51 -4.246 8.420 0.520 1.00 0.48 C ATOM 0 H MET A 51 -7.961 5.956 2.086 1.00 0.31 H new ATOM 0 HA MET A 51 -6.960 5.661 -0.586 1.00 0.34 H new ATOM 0 HB2 MET A 51 -6.268 4.248 2.027 1.00 0.40 H new ATOM 0 HB3 MET A 51 -5.317 4.133 0.560 1.00 0.40 H new ATOM 0 HG2 MET A 51 -6.046 6.847 1.746 1.00 0.42 H new ATOM 0 HG3 MET A 51 -4.643 5.965 2.315 1.00 0.42 H new ATOM 0 HE1 MET A 51 -3.324 8.849 0.128 1.00 0.48 H new ATOM 0 HE2 MET A 51 -5.100 8.968 0.120 1.00 0.48 H new ATOM 0 HE3 MET A 51 -4.246 8.492 1.608 1.00 0.48 H new ATOM 771 N ILE A 52 -8.637 3.123 0.681 1.00 0.24 N ATOM 772 CA ILE A 52 -9.272 1.834 0.300 1.00 0.20 C ATOM 773 C ILE A 52 -10.319 2.063 -0.791 1.00 0.14 C ATOM 774 O ILE A 52 -10.419 1.310 -1.739 1.00 0.14 O ATOM 775 CB ILE A 52 -9.937 1.194 1.525 1.00 0.20 C ATOM 776 CG1 ILE A 52 -8.862 0.780 2.538 1.00 0.28 C ATOM 777 CG2 ILE A 52 -10.739 -0.040 1.090 1.00 0.19 C ATOM 778 CD1 ILE A 52 -9.513 0.337 3.852 1.00 0.34 C ATOM 0 H ILE A 52 -8.837 3.443 1.629 1.00 0.24 H new ATOM 0 HA ILE A 52 -8.501 1.165 -0.081 1.00 0.20 H new ATOM 0 HB ILE A 52 -10.609 1.916 1.989 1.00 0.20 H new ATOM 0 HG12 ILE A 52 -8.261 -0.033 2.130 1.00 0.28 H new ATOM 0 HG13 ILE A 52 -8.186 1.615 2.722 1.00 0.28 H new ATOM 0 HG21 ILE A 52 -11.211 -0.493 1.962 1.00 0.19 H new ATOM 0 HG22 ILE A 52 -11.507 0.258 0.376 1.00 0.19 H new ATOM 0 HG23 ILE A 52 -10.070 -0.763 0.623 1.00 0.19 H new ATOM 0 HD11 ILE A 52 -8.739 0.046 4.562 1.00 0.34 H new ATOM 0 HD12 ILE A 52 -10.094 1.161 4.266 1.00 0.34 H new ATOM 0 HD13 ILE A 52 -10.171 -0.512 3.664 1.00 0.34 H new ATOM 790 N ASN A 53 -11.108 3.081 -0.653 1.00 0.12 N ATOM 791 CA ASN A 53 -12.166 3.353 -1.665 1.00 0.18 C ATOM 792 C ASN A 53 -11.551 3.743 -3.010 1.00 0.24 C ATOM 793 O ASN A 53 -12.163 3.569 -4.045 1.00 0.28 O ATOM 794 CB ASN A 53 -13.035 4.522 -1.150 1.00 0.27 C ATOM 795 CG ASN A 53 -14.422 4.472 -1.802 1.00 0.69 C ATOM 796 OD1 ASN A 53 -14.673 3.651 -2.661 1.00 1.12 O ATOM 797 ND2 ASN A 53 -15.339 5.323 -1.425 1.00 1.92 N ATOM 0 H ASN A 53 -11.069 3.744 0.121 1.00 0.12 H new ATOM 0 HA ASN A 53 -12.763 2.453 -1.810 1.00 0.18 H new ATOM 0 HB2 ASN A 53 -13.132 4.464 -0.066 1.00 0.27 H new ATOM 0 HB3 ASN A 53 -12.552 5.472 -1.377 1.00 0.27 H new ATOM 0 HD21 ASN A 53 -16.265 5.297 -1.852 1.00 1.92 H new ATOM 0 HD22 ASN A 53 -15.129 6.013 -0.704 1.00 1.92 H new ATOM 804 N GLU A 54 -10.364 4.294 -3.020 1.00 0.26 N ATOM 805 CA GLU A 54 -9.752 4.718 -4.305 1.00 0.34 C ATOM 806 C GLU A 54 -9.166 3.492 -5.031 1.00 0.36 C ATOM 807 O GLU A 54 -9.396 3.293 -6.207 1.00 0.37 O ATOM 808 CB GLU A 54 -8.669 5.782 -3.980 1.00 0.39 C ATOM 809 CG GLU A 54 -7.380 5.580 -4.793 1.00 0.62 C ATOM 810 CD GLU A 54 -7.691 5.589 -6.293 1.00 0.57 C ATOM 811 OE1 GLU A 54 -8.742 6.088 -6.658 1.00 0.90 O ATOM 812 OE2 GLU A 54 -6.870 5.097 -7.050 1.00 1.81 O ATOM 0 H GLU A 54 -9.796 4.467 -2.191 1.00 0.26 H new ATOM 0 HA GLU A 54 -10.491 5.158 -4.975 1.00 0.34 H new ATOM 0 HB2 GLU A 54 -9.069 6.776 -4.181 1.00 0.39 H new ATOM 0 HB3 GLU A 54 -8.434 5.742 -2.916 1.00 0.39 H new ATOM 0 HG2 GLU A 54 -6.666 6.369 -4.558 1.00 0.62 H new ATOM 0 HG3 GLU A 54 -6.912 4.635 -4.517 1.00 0.62 H new ATOM 819 N VAL A 55 -8.377 2.703 -4.358 1.00 0.37 N ATOM 820 CA VAL A 55 -7.733 1.529 -5.021 1.00 0.40 C ATOM 821 C VAL A 55 -8.743 0.456 -5.377 1.00 0.32 C ATOM 822 O VAL A 55 -8.488 -0.363 -6.238 1.00 0.32 O ATOM 823 CB VAL A 55 -6.677 0.944 -4.088 1.00 0.40 C ATOM 824 CG1 VAL A 55 -5.900 -0.153 -4.814 1.00 0.45 C ATOM 825 CG2 VAL A 55 -5.718 2.052 -3.656 1.00 0.54 C ATOM 0 H VAL A 55 -8.147 2.819 -3.371 1.00 0.37 H new ATOM 0 HA VAL A 55 -7.275 1.874 -5.948 1.00 0.40 H new ATOM 0 HB VAL A 55 -7.162 0.517 -3.210 1.00 0.40 H new ATOM 0 HG11 VAL A 55 -5.147 -0.569 -4.145 1.00 0.45 H new ATOM 0 HG12 VAL A 55 -6.586 -0.942 -5.123 1.00 0.45 H new ATOM 0 HG13 VAL A 55 -5.412 0.268 -5.693 1.00 0.45 H new ATOM 0 HG21 VAL A 55 -4.961 1.639 -2.989 1.00 0.54 H new ATOM 0 HG22 VAL A 55 -5.234 2.477 -4.535 1.00 0.54 H new ATOM 0 HG23 VAL A 55 -6.274 2.832 -3.135 1.00 0.54 H new ATOM 835 N ASP A 56 -9.870 0.435 -4.739 1.00 0.25 N ATOM 836 CA ASP A 56 -10.901 -0.614 -5.051 1.00 0.22 C ATOM 837 C ASP A 56 -12.106 0.043 -5.708 1.00 0.36 C ATOM 838 O ASP A 56 -13.242 -0.164 -5.327 1.00 0.45 O ATOM 839 CB ASP A 56 -11.324 -1.321 -3.765 1.00 0.16 C ATOM 840 CG ASP A 56 -12.421 -2.322 -4.096 1.00 0.25 C ATOM 841 OD1 ASP A 56 -12.690 -2.494 -5.271 1.00 0.96 O ATOM 842 OD2 ASP A 56 -12.974 -2.899 -3.174 1.00 0.95 O ATOM 0 H ASP A 56 -10.135 1.097 -4.009 1.00 0.25 H new ATOM 0 HA ASP A 56 -10.478 -1.351 -5.734 1.00 0.22 H new ATOM 0 HB2 ASP A 56 -10.471 -1.830 -3.316 1.00 0.16 H new ATOM 0 HB3 ASP A 56 -11.683 -0.595 -3.035 1.00 0.16 H new ATOM 847 N ALA A 57 -11.849 0.853 -6.684 1.00 0.43 N ATOM 848 CA ALA A 57 -12.937 1.571 -7.387 1.00 0.56 C ATOM 849 C ALA A 57 -13.968 0.621 -7.997 1.00 0.50 C ATOM 850 O ALA A 57 -15.155 0.883 -8.010 1.00 0.63 O ATOM 851 CB ALA A 57 -12.323 2.415 -8.506 1.00 0.67 C ATOM 0 H ALA A 57 -10.912 1.053 -7.033 1.00 0.43 H new ATOM 0 HA ALA A 57 -13.453 2.191 -6.654 1.00 0.56 H new ATOM 0 HB1 ALA A 57 -13.113 2.950 -9.033 1.00 0.67 H new ATOM 0 HB2 ALA A 57 -11.622 3.132 -8.078 1.00 0.67 H new ATOM 0 HB3 ALA A 57 -11.796 1.765 -9.205 1.00 0.67 H new ATOM 857 N ASP A 58 -13.500 -0.485 -8.511 1.00 0.31 N ATOM 858 CA ASP A 58 -14.424 -1.472 -9.139 1.00 0.25 C ATOM 859 C ASP A 58 -15.114 -2.310 -8.052 1.00 0.34 C ATOM 860 O ASP A 58 -16.183 -2.855 -8.244 1.00 0.43 O ATOM 861 CB ASP A 58 -13.636 -2.392 -10.076 1.00 0.13 C ATOM 862 CG ASP A 58 -14.605 -3.319 -10.813 1.00 0.28 C ATOM 863 OD1 ASP A 58 -15.797 -3.201 -10.583 1.00 1.04 O ATOM 864 OD2 ASP A 58 -14.137 -4.132 -11.594 1.00 1.11 O ATOM 0 H ASP A 58 -12.514 -0.748 -8.523 1.00 0.31 H new ATOM 0 HA ASP A 58 -15.182 -0.937 -9.711 1.00 0.25 H new ATOM 0 HB2 ASP A 58 -13.067 -1.799 -10.792 1.00 0.13 H new ATOM 0 HB3 ASP A 58 -12.916 -2.979 -9.506 1.00 0.13 H new ATOM 869 N GLY A 59 -14.524 -2.326 -6.878 1.00 0.39 N ATOM 870 CA GLY A 59 -15.173 -3.034 -5.718 1.00 0.59 C ATOM 871 C GLY A 59 -14.588 -4.427 -5.407 1.00 0.63 C ATOM 872 O GLY A 59 -15.315 -5.265 -4.911 1.00 0.80 O ATOM 0 H GLY A 59 -13.628 -1.884 -6.671 1.00 0.39 H new ATOM 0 HA2 GLY A 59 -15.080 -2.409 -4.830 1.00 0.59 H new ATOM 0 HA3 GLY A 59 -16.238 -3.139 -5.924 1.00 0.59 H new ATOM 876 N ASN A 60 -13.335 -4.735 -5.701 1.00 0.57 N ATOM 877 CA ASN A 60 -12.836 -6.138 -5.410 1.00 0.74 C ATOM 878 C ASN A 60 -12.033 -6.204 -4.096 1.00 0.74 C ATOM 879 O ASN A 60 -11.533 -7.247 -3.732 1.00 1.36 O ATOM 880 CB ASN A 60 -11.980 -6.645 -6.573 1.00 0.76 C ATOM 881 CG ASN A 60 -12.799 -6.606 -7.865 1.00 2.30 C ATOM 882 OD1 ASN A 60 -12.351 -6.082 -8.865 1.00 3.32 O ATOM 883 ND2 ASN A 60 -13.989 -7.144 -7.888 1.00 3.48 N ATOM 0 H ASN A 60 -12.653 -4.100 -6.117 1.00 0.57 H new ATOM 0 HA ASN A 60 -13.710 -6.779 -5.295 1.00 0.74 H new ATOM 0 HB2 ASN A 60 -11.087 -6.028 -6.677 1.00 0.76 H new ATOM 0 HB3 ASN A 60 -11.643 -7.662 -6.374 1.00 0.76 H new ATOM 0 HD21 ASN A 60 -14.541 -7.124 -8.745 1.00 3.48 H new ATOM 0 HD22 ASN A 60 -14.366 -7.584 -7.049 1.00 3.48 H new ATOM 890 N GLY A 61 -11.951 -5.133 -3.354 1.00 0.12 N ATOM 891 CA GLY A 61 -11.235 -5.158 -2.035 1.00 0.13 C ATOM 892 C GLY A 61 -9.842 -5.814 -2.101 1.00 0.17 C ATOM 893 O GLY A 61 -9.442 -6.482 -1.167 1.00 0.28 O ATOM 0 H GLY A 61 -12.352 -4.229 -3.604 1.00 0.12 H new ATOM 0 HA2 GLY A 61 -11.129 -4.137 -1.669 1.00 0.13 H new ATOM 0 HA3 GLY A 61 -11.846 -5.695 -1.310 1.00 0.13 H new ATOM 897 N THR A 62 -9.081 -5.627 -3.153 1.00 0.13 N ATOM 898 CA THR A 62 -7.706 -6.241 -3.205 1.00 0.15 C ATOM 899 C THR A 62 -6.721 -5.248 -3.839 1.00 0.13 C ATOM 900 O THR A 62 -7.085 -4.453 -4.682 1.00 0.13 O ATOM 901 CB THR A 62 -7.722 -7.534 -4.022 1.00 0.21 C ATOM 902 OG1 THR A 62 -8.278 -7.281 -5.305 1.00 0.26 O ATOM 903 CG2 THR A 62 -8.548 -8.602 -3.300 1.00 0.42 C ATOM 0 H THR A 62 -9.345 -5.082 -3.974 1.00 0.13 H new ATOM 0 HA THR A 62 -7.392 -6.474 -2.188 1.00 0.15 H new ATOM 0 HB THR A 62 -6.700 -7.896 -4.136 1.00 0.21 H new ATOM 0 HG1 THR A 62 -8.286 -8.110 -5.827 1.00 0.26 H new ATOM 0 HG21 THR A 62 -8.553 -9.519 -3.890 1.00 0.42 H new ATOM 0 HG22 THR A 62 -8.109 -8.802 -2.322 1.00 0.42 H new ATOM 0 HG23 THR A 62 -9.571 -8.247 -3.173 1.00 0.42 H new ATOM 911 N ILE A 63 -5.471 -5.285 -3.424 1.00 0.11 N ATOM 912 CA ILE A 63 -4.440 -4.341 -3.976 1.00 0.10 C ATOM 913 C ILE A 63 -3.242 -5.133 -4.500 1.00 0.10 C ATOM 914 O ILE A 63 -2.706 -5.988 -3.824 1.00 0.10 O ATOM 915 CB ILE A 63 -3.945 -3.415 -2.857 1.00 0.10 C ATOM 916 CG1 ILE A 63 -5.145 -2.764 -2.156 1.00 0.10 C ATOM 917 CG2 ILE A 63 -3.012 -2.334 -3.430 1.00 0.11 C ATOM 918 CD1 ILE A 63 -4.674 -2.015 -0.906 1.00 0.12 C ATOM 0 H ILE A 63 -5.119 -5.935 -2.721 1.00 0.11 H new ATOM 0 HA ILE A 63 -4.889 -3.761 -4.782 1.00 0.10 H new ATOM 0 HB ILE A 63 -3.384 -4.004 -2.131 1.00 0.10 H new ATOM 0 HG12 ILE A 63 -5.645 -2.075 -2.837 1.00 0.10 H new ATOM 0 HG13 ILE A 63 -5.874 -3.526 -1.881 1.00 0.10 H new ATOM 0 HG21 ILE A 63 -2.669 -1.685 -2.624 1.00 0.11 H new ATOM 0 HG22 ILE A 63 -2.153 -2.809 -3.904 1.00 0.11 H new ATOM 0 HG23 ILE A 63 -3.552 -1.741 -4.168 1.00 0.11 H new ATOM 0 HD11 ILE A 63 -5.531 -1.555 -0.413 1.00 0.12 H new ATOM 0 HD12 ILE A 63 -4.194 -2.715 -0.222 1.00 0.12 H new ATOM 0 HD13 ILE A 63 -3.962 -1.241 -1.192 1.00 0.12 H new ATOM 930 N ASP A 64 -2.797 -4.823 -5.695 1.00 0.09 N ATOM 931 CA ASP A 64 -1.606 -5.519 -6.272 1.00 0.09 C ATOM 932 C ASP A 64 -0.384 -4.608 -6.079 1.00 0.09 C ATOM 933 O ASP A 64 -0.514 -3.455 -5.718 1.00 0.11 O ATOM 934 CB ASP A 64 -1.842 -5.814 -7.761 1.00 0.11 C ATOM 935 CG ASP A 64 -2.048 -4.502 -8.522 1.00 0.16 C ATOM 936 OD1 ASP A 64 -1.824 -3.457 -7.936 1.00 0.11 O ATOM 937 OD2 ASP A 64 -2.425 -4.566 -9.680 1.00 0.37 O ATOM 0 H ASP A 64 -3.212 -4.113 -6.298 1.00 0.09 H new ATOM 0 HA ASP A 64 -1.436 -6.471 -5.769 1.00 0.09 H new ATOM 0 HB2 ASP A 64 -0.990 -6.355 -8.174 1.00 0.11 H new ATOM 0 HB3 ASP A 64 -2.715 -6.456 -7.880 1.00 0.11 H new ATOM 942 N PHE A 65 0.802 -5.126 -6.262 1.00 0.07 N ATOM 943 CA PHE A 65 2.030 -4.303 -6.029 1.00 0.07 C ATOM 944 C PHE A 65 2.044 -2.979 -6.837 1.00 0.10 C ATOM 945 O PHE A 65 2.302 -1.939 -6.262 1.00 0.12 O ATOM 946 CB PHE A 65 3.294 -5.140 -6.318 1.00 0.06 C ATOM 947 CG PHE A 65 4.546 -4.399 -5.872 1.00 0.05 C ATOM 948 CD1 PHE A 65 4.711 -4.000 -4.531 1.00 1.89 C ATOM 949 CD2 PHE A 65 5.555 -4.114 -6.807 1.00 1.80 C ATOM 950 CE1 PHE A 65 5.874 -3.324 -4.140 1.00 1.87 C ATOM 951 CE2 PHE A 65 6.714 -3.440 -6.410 1.00 1.81 C ATOM 952 CZ PHE A 65 6.874 -3.045 -5.078 1.00 0.04 C ATOM 0 H PHE A 65 0.976 -6.085 -6.563 1.00 0.07 H new ATOM 0 HA PHE A 65 2.021 -4.013 -4.978 1.00 0.07 H new ATOM 0 HB2 PHE A 65 3.228 -6.097 -5.800 1.00 0.06 H new ATOM 0 HB3 PHE A 65 3.355 -5.358 -7.384 1.00 0.06 H new ATOM 0 HD1 PHE A 65 3.941 -4.215 -3.805 1.00 1.89 H new ATOM 0 HD2 PHE A 65 5.435 -4.417 -7.837 1.00 1.80 H new ATOM 0 HE1 PHE A 65 5.999 -3.017 -3.112 1.00 1.87 H new ATOM 0 HE2 PHE A 65 7.487 -3.224 -7.133 1.00 1.81 H new ATOM 0 HZ PHE A 65 7.770 -2.524 -4.773 1.00 0.04 H new ATOM 962 N PRO A 66 1.797 -2.968 -8.137 1.00 0.13 N ATOM 963 CA PRO A 66 1.828 -1.686 -8.926 1.00 0.16 C ATOM 964 C PRO A 66 0.804 -0.660 -8.417 1.00 0.17 C ATOM 965 O PRO A 66 1.101 0.514 -8.318 1.00 0.22 O ATOM 966 CB PRO A 66 1.514 -2.126 -10.370 1.00 0.18 C ATOM 967 CG PRO A 66 0.846 -3.458 -10.235 1.00 0.16 C ATOM 968 CD PRO A 66 1.465 -4.118 -9.004 1.00 0.14 C ATOM 0 HA PRO A 66 2.789 -1.180 -8.838 1.00 0.16 H new ATOM 0 HB2 PRO A 66 0.863 -1.407 -10.868 1.00 0.18 H new ATOM 0 HB3 PRO A 66 2.423 -2.200 -10.966 1.00 0.18 H new ATOM 0 HG2 PRO A 66 -0.231 -3.344 -10.116 1.00 0.16 H new ATOM 0 HG3 PRO A 66 1.005 -4.066 -11.125 1.00 0.16 H new ATOM 0 HD2 PRO A 66 0.767 -4.800 -8.519 1.00 0.14 H new ATOM 0 HD3 PRO A 66 2.351 -4.698 -9.261 1.00 0.14 H new ATOM 976 N GLU A 67 -0.384 -1.078 -8.056 1.00 0.15 N ATOM 977 CA GLU A 67 -1.360 -0.087 -7.521 1.00 0.16 C ATOM 978 C GLU A 67 -0.799 0.425 -6.192 1.00 0.15 C ATOM 979 O GLU A 67 -0.916 1.589 -5.868 1.00 0.17 O ATOM 980 CB GLU A 67 -2.739 -0.725 -7.314 1.00 0.18 C ATOM 981 CG GLU A 67 -3.351 -1.066 -8.673 1.00 0.26 C ATOM 982 CD GLU A 67 -4.607 -1.913 -8.466 1.00 0.34 C ATOM 983 OE1 GLU A 67 -4.731 -2.503 -7.405 1.00 0.17 O ATOM 984 OE2 GLU A 67 -5.424 -1.956 -9.370 1.00 0.60 O ATOM 0 H GLU A 67 -0.713 -2.042 -8.108 1.00 0.15 H new ATOM 0 HA GLU A 67 -1.494 0.732 -8.228 1.00 0.16 H new ATOM 0 HB2 GLU A 67 -2.647 -1.626 -6.708 1.00 0.18 H new ATOM 0 HB3 GLU A 67 -3.391 -0.040 -6.771 1.00 0.18 H new ATOM 0 HG2 GLU A 67 -3.600 -0.152 -9.212 1.00 0.26 H new ATOM 0 HG3 GLU A 67 -2.629 -1.609 -9.283 1.00 0.26 H new ATOM 991 N PHE A 68 -0.169 -0.429 -5.430 1.00 0.12 N ATOM 992 CA PHE A 68 0.419 0.016 -4.137 1.00 0.13 C ATOM 993 C PHE A 68 1.558 1.004 -4.410 1.00 0.13 C ATOM 994 O PHE A 68 1.736 1.980 -3.709 1.00 0.16 O ATOM 995 CB PHE A 68 0.933 -1.213 -3.364 1.00 0.11 C ATOM 996 CG PHE A 68 1.535 -0.795 -2.048 1.00 0.10 C ATOM 997 CD1 PHE A 68 0.717 -0.631 -0.926 1.00 0.09 C ATOM 998 CD2 PHE A 68 2.914 -0.581 -1.949 1.00 0.11 C ATOM 999 CE1 PHE A 68 1.281 -0.250 0.299 1.00 0.09 C ATOM 1000 CE2 PHE A 68 3.476 -0.202 -0.726 1.00 0.11 C ATOM 1001 CZ PHE A 68 2.659 -0.037 0.397 1.00 0.10 C ATOM 0 H PHE A 68 -0.037 -1.416 -5.649 1.00 0.12 H new ATOM 0 HA PHE A 68 -0.337 0.517 -3.533 1.00 0.13 H new ATOM 0 HB2 PHE A 68 0.113 -1.910 -3.190 1.00 0.11 H new ATOM 0 HB3 PHE A 68 1.678 -1.740 -3.960 1.00 0.11 H new ATOM 0 HD1 PHE A 68 -0.347 -0.798 -1.003 1.00 0.09 H new ATOM 0 HD2 PHE A 68 3.544 -0.708 -2.817 1.00 0.11 H new ATOM 0 HE1 PHE A 68 0.651 -0.121 1.167 1.00 0.09 H new ATOM 0 HE2 PHE A 68 4.540 -0.037 -0.649 1.00 0.11 H new ATOM 0 HZ PHE A 68 3.093 0.255 1.342 1.00 0.10 H new ATOM 1011 N LEU A 69 2.336 0.743 -5.441 1.00 0.11 N ATOM 1012 CA LEU A 69 3.469 1.652 -5.775 1.00 0.12 C ATOM 1013 C LEU A 69 2.923 3.023 -6.203 1.00 0.15 C ATOM 1014 O LEU A 69 3.477 4.052 -5.870 1.00 0.17 O ATOM 1015 CB LEU A 69 4.330 1.054 -6.910 1.00 0.07 C ATOM 1016 CG LEU A 69 5.339 0.031 -6.361 1.00 0.15 C ATOM 1017 CD1 LEU A 69 6.114 -0.585 -7.540 1.00 0.17 C ATOM 1018 CD2 LEU A 69 6.327 0.708 -5.382 1.00 0.24 C ATOM 0 H LEU A 69 2.229 -0.061 -6.060 1.00 0.11 H new ATOM 0 HA LEU A 69 4.095 1.769 -4.890 1.00 0.12 H new ATOM 0 HB2 LEU A 69 3.685 0.574 -7.646 1.00 0.07 H new ATOM 0 HB3 LEU A 69 4.862 1.853 -7.426 1.00 0.07 H new ATOM 0 HG LEU A 69 4.801 -0.747 -5.819 1.00 0.15 H new ATOM 0 HD11 LEU A 69 6.833 -1.312 -7.163 1.00 0.17 H new ATOM 0 HD12 LEU A 69 5.416 -1.081 -8.215 1.00 0.17 H new ATOM 0 HD13 LEU A 69 6.642 0.202 -8.079 1.00 0.17 H new ATOM 0 HD21 LEU A 69 7.032 -0.033 -5.006 1.00 0.24 H new ATOM 0 HD22 LEU A 69 6.872 1.496 -5.902 1.00 0.24 H new ATOM 0 HD23 LEU A 69 5.774 1.139 -4.548 1.00 0.24 H new ATOM 1030 N THR A 70 1.843 3.044 -6.951 1.00 0.18 N ATOM 1031 CA THR A 70 1.276 4.345 -7.406 1.00 0.23 C ATOM 1032 C THR A 70 0.736 5.117 -6.195 1.00 0.26 C ATOM 1033 O THR A 70 0.873 6.322 -6.114 1.00 0.26 O ATOM 1034 CB THR A 70 0.158 4.104 -8.433 1.00 0.22 C ATOM 1035 OG1 THR A 70 0.721 3.562 -9.620 1.00 0.23 O ATOM 1036 CG2 THR A 70 -0.528 5.431 -8.753 1.00 0.22 C ATOM 0 H THR A 70 1.335 2.216 -7.263 1.00 0.18 H new ATOM 0 HA THR A 70 2.059 4.935 -7.884 1.00 0.23 H new ATOM 0 HB THR A 70 -0.573 3.406 -8.025 1.00 0.22 H new ATOM 0 HG1 THR A 70 0.011 3.405 -10.277 1.00 0.23 H new ATOM 0 HG21 THR A 70 -1.322 5.264 -9.481 1.00 0.22 H new ATOM 0 HG22 THR A 70 -0.954 5.849 -7.841 1.00 0.22 H new ATOM 0 HG23 THR A 70 0.202 6.128 -9.165 1.00 0.22 H new ATOM 1044 N MET A 71 0.138 4.446 -5.241 1.00 0.37 N ATOM 1045 CA MET A 71 -0.380 5.169 -4.039 1.00 0.42 C ATOM 1046 C MET A 71 0.816 5.724 -3.265 1.00 0.36 C ATOM 1047 O MET A 71 0.775 6.821 -2.744 1.00 0.30 O ATOM 1048 CB MET A 71 -1.189 4.226 -3.130 1.00 0.58 C ATOM 1049 CG MET A 71 -2.545 3.850 -3.788 1.00 0.43 C ATOM 1050 SD MET A 71 -3.899 4.133 -2.615 1.00 0.51 S ATOM 1051 CE MET A 71 -3.354 2.959 -1.351 1.00 0.41 C ATOM 0 H MET A 71 -0.013 3.437 -5.242 1.00 0.37 H new ATOM 0 HA MET A 71 -1.042 5.973 -4.360 1.00 0.42 H new ATOM 0 HB2 MET A 71 -0.613 3.322 -2.933 1.00 0.58 H new ATOM 0 HB3 MET A 71 -1.368 4.706 -2.168 1.00 0.58 H new ATOM 0 HG2 MET A 71 -2.701 4.446 -4.687 1.00 0.43 H new ATOM 0 HG3 MET A 71 -2.532 2.805 -4.097 1.00 0.43 H new ATOM 0 HE1 MET A 71 -4.209 2.384 -0.995 1.00 0.41 H new ATOM 0 HE2 MET A 71 -2.614 2.282 -1.778 1.00 0.41 H new ATOM 0 HE3 MET A 71 -2.910 3.502 -0.517 1.00 0.41 H new ATOM 1061 N MET A 72 1.885 4.970 -3.185 1.00 0.39 N ATOM 1062 CA MET A 72 3.085 5.454 -2.445 1.00 0.37 C ATOM 1063 C MET A 72 3.642 6.702 -3.134 1.00 0.30 C ATOM 1064 O MET A 72 3.978 7.687 -2.507 1.00 0.29 O ATOM 1065 CB MET A 72 4.175 4.372 -2.424 1.00 0.44 C ATOM 1066 CG MET A 72 3.807 3.235 -1.454 1.00 0.52 C ATOM 1067 SD MET A 72 5.327 2.494 -0.805 1.00 2.02 S ATOM 1068 CE MET A 72 5.509 3.573 0.637 1.00 0.71 C ATOM 0 H MET A 72 1.976 4.043 -3.600 1.00 0.39 H new ATOM 0 HA MET A 72 2.791 5.688 -1.422 1.00 0.37 H new ATOM 0 HB2 MET A 72 4.311 3.969 -3.427 1.00 0.44 H new ATOM 0 HB3 MET A 72 5.126 4.815 -2.127 1.00 0.44 H new ATOM 0 HG2 MET A 72 3.198 3.621 -0.636 1.00 0.52 H new ATOM 0 HG3 MET A 72 3.211 2.481 -1.968 1.00 0.52 H new ATOM 0 HE1 MET A 72 6.241 3.145 1.322 1.00 0.71 H new ATOM 0 HE2 MET A 72 5.847 4.558 0.314 1.00 0.71 H new ATOM 0 HE3 MET A 72 4.549 3.667 1.145 1.00 0.71 H new ATOM 1078 N ALA A 73 3.764 6.636 -4.432 1.00 0.27 N ATOM 1079 CA ALA A 73 4.327 7.781 -5.201 1.00 0.24 C ATOM 1080 C ALA A 73 3.455 9.035 -5.031 1.00 0.26 C ATOM 1081 O ALA A 73 3.956 10.139 -4.947 1.00 0.24 O ATOM 1082 CB ALA A 73 4.420 7.408 -6.690 1.00 0.24 C ATOM 0 H ALA A 73 3.495 5.830 -4.997 1.00 0.27 H new ATOM 0 HA ALA A 73 5.323 8.001 -4.817 1.00 0.24 H new ATOM 0 HB1 ALA A 73 4.832 8.247 -7.250 1.00 0.24 H new ATOM 0 HB2 ALA A 73 5.068 6.540 -6.808 1.00 0.24 H new ATOM 0 HB3 ALA A 73 3.426 7.172 -7.069 1.00 0.24 H new ATOM 1088 N ARG A 74 2.158 8.876 -4.987 1.00 0.33 N ATOM 1089 CA ARG A 74 1.261 10.062 -4.832 1.00 0.37 C ATOM 1090 C ARG A 74 1.419 10.640 -3.418 1.00 0.34 C ATOM 1091 O ARG A 74 1.325 11.832 -3.201 1.00 0.32 O ATOM 1092 CB ARG A 74 -0.208 9.658 -5.066 1.00 0.47 C ATOM 1093 CG ARG A 74 -0.524 9.534 -6.584 1.00 0.18 C ATOM 1094 CD ARG A 74 -1.985 9.931 -6.858 1.00 0.14 C ATOM 1095 NE ARG A 74 -2.512 9.146 -8.020 1.00 1.36 N ATOM 1096 CZ ARG A 74 -1.862 9.082 -9.152 1.00 1.63 C ATOM 1097 NH1 ARG A 74 -0.820 9.839 -9.365 1.00 2.86 N ATOM 1098 NH2 ARG A 74 -2.293 8.292 -10.098 1.00 1.33 N ATOM 0 H ARG A 74 1.680 7.977 -5.052 1.00 0.33 H new ATOM 0 HA ARG A 74 1.538 10.815 -5.570 1.00 0.37 H new ATOM 0 HB2 ARG A 74 -0.409 8.708 -4.571 1.00 0.47 H new ATOM 0 HB3 ARG A 74 -0.868 10.399 -4.614 1.00 0.47 H new ATOM 0 HG2 ARG A 74 0.148 10.174 -7.156 1.00 0.18 H new ATOM 0 HG3 ARG A 74 -0.349 8.511 -6.917 1.00 0.18 H new ATOM 0 HD2 ARG A 74 -2.595 9.744 -5.974 1.00 0.14 H new ATOM 0 HD3 ARG A 74 -2.048 10.998 -7.069 1.00 0.14 H new ATOM 0 HE ARG A 74 -3.398 8.650 -7.926 1.00 1.36 H new ATOM 0 HH11 ARG A 74 -0.506 10.489 -8.644 1.00 2.86 H new ATOM 0 HH12 ARG A 74 -0.320 9.781 -10.252 1.00 2.86 H new ATOM 0 HH21 ARG A 74 -3.132 7.730 -9.951 1.00 1.33 H new ATOM 0 HH22 ARG A 74 -1.791 8.237 -10.984 1.00 1.33 H new ATOM 1112 N LYS A 75 1.638 9.782 -2.457 1.00 0.35 N ATOM 1113 CA LYS A 75 1.780 10.244 -1.045 1.00 0.35 C ATOM 1114 C LYS A 75 3.155 10.892 -0.836 1.00 0.28 C ATOM 1115 O LYS A 75 3.315 11.758 0.001 1.00 0.27 O ATOM 1116 CB LYS A 75 1.616 9.031 -0.104 1.00 0.39 C ATOM 1117 CG LYS A 75 0.169 8.941 0.418 1.00 0.47 C ATOM 1118 CD LYS A 75 -0.002 9.856 1.635 1.00 1.35 C ATOM 1119 CE LYS A 75 -1.434 9.749 2.164 1.00 1.96 C ATOM 1120 NZ LYS A 75 -1.733 8.332 2.518 1.00 2.75 N ATOM 0 H LYS A 75 1.725 8.775 -2.591 1.00 0.35 H new ATOM 0 HA LYS A 75 1.013 10.987 -0.824 1.00 0.35 H new ATOM 0 HB2 LYS A 75 1.874 8.115 -0.635 1.00 0.39 H new ATOM 0 HB3 LYS A 75 2.306 9.119 0.735 1.00 0.39 H new ATOM 0 HG2 LYS A 75 -0.529 9.231 -0.367 1.00 0.47 H new ATOM 0 HG3 LYS A 75 -0.066 7.912 0.690 1.00 0.47 H new ATOM 0 HD2 LYS A 75 0.706 9.576 2.415 1.00 1.35 H new ATOM 0 HD3 LYS A 75 0.218 10.888 1.360 1.00 1.35 H new ATOM 0 HE2 LYS A 75 -1.557 10.387 3.039 1.00 1.96 H new ATOM 0 HE3 LYS A 75 -2.138 10.102 1.410 1.00 1.96 H new ATOM 0 HZ1 LYS A 75 -2.582 8.296 3.118 1.00 2.75 H new ATOM 0 HZ2 LYS A 75 -1.899 7.785 1.649 1.00 2.75 H new ATOM 0 HZ3 LYS A 75 -0.927 7.926 3.034 1.00 2.75 H new ATOM 1134 N MET A 76 4.138 10.503 -1.585 1.00 0.29 N ATOM 1135 CA MET A 76 5.480 11.127 -1.415 1.00 0.29 C ATOM 1136 C MET A 76 5.438 12.571 -1.916 1.00 0.70 C ATOM 1137 O MET A 76 5.022 12.771 -3.046 1.00 1.39 O ATOM 1138 CB MET A 76 6.512 10.334 -2.221 1.00 0.91 C ATOM 1139 CG MET A 76 6.721 8.957 -1.581 1.00 1.10 C ATOM 1140 SD MET A 76 7.835 9.110 -0.163 1.00 1.88 S ATOM 1141 CE MET A 76 9.382 8.818 -1.057 1.00 1.00 C ATOM 0 H MET A 76 4.077 9.784 -2.306 1.00 0.29 H new ATOM 0 HA MET A 76 5.757 11.119 -0.361 1.00 0.29 H new ATOM 0 HB2 MET A 76 6.173 10.219 -3.251 1.00 0.91 H new ATOM 0 HB3 MET A 76 7.456 10.877 -2.255 1.00 0.91 H new ATOM 0 HG2 MET A 76 5.764 8.544 -1.262 1.00 1.10 H new ATOM 0 HG3 MET A 76 7.139 8.265 -2.312 1.00 1.10 H new ATOM 0 HE1 MET A 76 10.219 8.868 -0.361 1.00 1.00 H new ATOM 0 HE2 MET A 76 9.354 7.832 -1.521 1.00 1.00 H new ATOM 0 HE3 MET A 76 9.506 9.578 -1.828 1.00 1.00 H new TER 1151 MET A 76