USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 617 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 94 THR OG1 : rot 173:sc= -3.79! USER MOD Set 1.2: A 98 LYS NZ :NH3+ -179:sc= -0.0701 (180deg=-0.0702) USER MOD Set 2.1: A 45 THR OG1 : rot -110:sc= 0.0523 USER MOD Set 2.2: A 47 SER OG : rot 180:sc= 0.131 USER MOD Set 3.1: A 43 ASN : amide:sc= -1.08 K(o=-1.1,f=-2.5!) USER MOD Set 3.2: A 83 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -5.4! C(o=-7.6!,f=-5.4!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0355 K(o=-0.035,f=-1.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 3:sc= 1.16 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS :FLIP no HE2:sc=-0.00358 F(o=-1.2,f=-0.0036) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 169:sc= -1.08 (180deg=-1.39) USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= 1.06 (180deg=0.198) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 MET CE :methyl 138:sc= -3.13! (180deg=-8.69!) USER MOD Single : A 74 ASN : amide:sc= 1.19 K(o=1.2,f=-0.36) USER MOD Single : A 76 TYR OH : rot -118:sc= 1.2 USER MOD Single : A 81 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.013) USER MOD Single : A 93 MET CE :methyl 152:sc= -1.07 (180deg=-2.17!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 15.358 -1.194 6.872 1.00 2.19 N ATOM 2 CA LEU A 25 16.018 -1.934 5.775 1.00 2.00 C ATOM 3 C LEU A 25 16.997 -1.008 5.066 1.00 2.03 C ATOM 4 O LEU A 25 17.293 0.079 5.565 1.00 2.16 O ATOM 5 CB LEU A 25 14.988 -2.471 4.767 1.00 1.86 C ATOM 6 CG LEU A 25 13.824 -3.286 5.350 1.00 1.84 C ATOM 7 CD1 LEU A 25 12.716 -2.373 5.857 1.00 2.04 C ATOM 8 CD2 LEU A 25 13.282 -4.251 4.309 1.00 2.35 C ATOM 0 HA LEU A 25 16.549 -2.786 6.200 1.00 2.00 H new ATOM 0 HB2 LEU A 25 14.572 -1.625 4.219 1.00 1.86 H new ATOM 0 HB3 LEU A 25 15.512 -3.094 4.042 1.00 1.86 H new ATOM 0 HG LEU A 25 14.202 -3.859 6.197 1.00 1.84 H new ATOM 0 HD11 LEU A 25 11.905 -2.977 6.264 1.00 2.04 H new ATOM 0 HD12 LEU A 25 13.110 -1.721 6.637 1.00 2.04 H new ATOM 0 HD13 LEU A 25 12.339 -1.767 5.033 1.00 2.04 H new ATOM 0 HD21 LEU A 25 12.458 -4.822 4.736 1.00 2.35 H new ATOM 0 HD22 LEU A 25 12.926 -3.691 3.444 1.00 2.35 H new ATOM 0 HD23 LEU A 25 14.073 -4.933 3.999 1.00 2.35 H new ATOM 22 N SER A 26 17.503 -1.434 3.914 1.00 2.05 N ATOM 23 CA SER A 26 18.390 -0.601 3.114 1.00 2.13 C ATOM 24 C SER A 26 17.618 0.557 2.471 1.00 1.83 C ATOM 25 O SER A 26 16.440 0.763 2.752 1.00 1.63 O ATOM 26 CB SER A 26 19.066 -1.442 2.031 1.00 2.37 C ATOM 27 OG SER A 26 19.796 -2.521 2.595 1.00 2.73 O ATOM 0 H SER A 26 17.313 -2.353 3.514 1.00 2.05 H new ATOM 0 HA SER A 26 19.152 -0.184 3.772 1.00 2.13 H new ATOM 0 HB2 SER A 26 18.312 -1.829 1.345 1.00 2.37 H new ATOM 0 HB3 SER A 26 19.737 -0.813 1.445 1.00 2.37 H new ATOM 0 HG SER A 26 20.216 -3.042 1.879 1.00 2.73 H new ATOM 33 N GLU A 27 18.290 1.320 1.631 1.00 1.84 N ATOM 34 CA GLU A 27 17.668 2.433 0.937 1.00 1.64 C ATOM 35 C GLU A 27 17.243 2.054 -0.467 1.00 1.38 C ATOM 36 O GLU A 27 16.200 2.495 -0.945 1.00 1.18 O ATOM 37 CB GLU A 27 18.601 3.628 0.913 1.00 1.82 C ATOM 38 CG GLU A 27 18.762 4.257 2.276 1.00 2.09 C ATOM 39 CD GLU A 27 19.854 5.298 2.305 1.00 2.19 C ATOM 40 OE1 GLU A 27 19.555 6.477 2.045 1.00 2.50 O ATOM 41 OE2 GLU A 27 21.015 4.944 2.600 1.00 2.66 O ATOM 0 H GLU A 27 19.277 1.188 1.411 1.00 1.84 H new ATOM 0 HA GLU A 27 16.766 2.703 1.486 1.00 1.64 H new ATOM 0 HB2 GLU A 27 19.577 3.316 0.542 1.00 1.82 H new ATOM 0 HB3 GLU A 27 18.217 4.372 0.215 1.00 1.82 H new ATOM 0 HG2 GLU A 27 17.819 4.715 2.575 1.00 2.09 H new ATOM 0 HG3 GLU A 27 18.985 3.480 3.007 1.00 2.09 H new ATOM 48 N GLU A 28 18.047 1.232 -1.123 1.00 1.45 N ATOM 49 CA GLU A 28 17.731 0.774 -2.471 1.00 1.33 C ATOM 50 C GLU A 28 16.368 0.080 -2.499 1.00 1.15 C ATOM 51 O GLU A 28 15.634 0.160 -3.489 1.00 1.01 O ATOM 52 CB GLU A 28 18.829 -0.166 -2.977 1.00 1.59 C ATOM 53 CG GLU A 28 19.104 -1.334 -2.045 1.00 1.83 C ATOM 54 CD GLU A 28 20.238 -2.211 -2.524 1.00 2.29 C ATOM 55 OE1 GLU A 28 20.016 -3.033 -3.435 1.00 2.53 O ATOM 56 OE2 GLU A 28 21.357 -2.091 -1.985 1.00 2.57 O ATOM 0 H GLU A 28 18.922 0.868 -0.747 1.00 1.45 H new ATOM 0 HA GLU A 28 17.682 1.639 -3.132 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.543 -0.552 -3.956 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.748 0.403 -3.115 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.340 -0.952 -1.052 1.00 1.83 H new ATOM 0 HG3 GLU A 28 18.201 -1.936 -1.948 1.00 1.83 H new ATOM 63 N GLN A 29 16.028 -0.574 -1.388 1.00 1.23 N ATOM 64 CA GLN A 29 14.745 -1.247 -1.258 1.00 1.11 C ATOM 65 C GLN A 29 13.599 -0.246 -1.254 1.00 0.88 C ATOM 66 O GLN A 29 12.578 -0.451 -1.910 1.00 0.73 O ATOM 67 CB GLN A 29 14.697 -2.106 0.019 1.00 1.29 C ATOM 68 CG GLN A 29 14.971 -1.366 1.315 1.00 1.88 C ATOM 69 CD GLN A 29 13.697 -0.919 2.019 1.00 2.64 C ATOM 70 OE1 GLN A 29 12.619 -1.665 1.838 1.00 3.15 O flip ATOM 71 NE2 GLN A 29 13.683 0.090 2.721 1.00 3.30 N flip ATOM 0 H GLN A 29 16.628 -0.649 -0.566 1.00 1.23 H new ATOM 0 HA GLN A 29 14.631 -1.902 -2.122 1.00 1.11 H new ATOM 0 HB2 GLN A 29 13.713 -2.570 0.087 1.00 1.29 H new ATOM 0 HB3 GLN A 29 15.424 -2.913 -0.079 1.00 1.29 H new ATOM 0 HG2 GLN A 29 15.543 -2.011 1.983 1.00 1.88 H new ATOM 0 HG3 GLN A 29 15.591 -0.494 1.106 1.00 1.88 H new ATOM 0 HE21 GLN A 29 14.533 0.641 2.838 1.00 3.30 H new ATOM 0 HE22 GLN A 29 12.821 0.376 3.186 1.00 3.30 H new ATOM 80 N LYS A 30 13.781 0.849 -0.533 1.00 0.95 N ATOM 81 CA LYS A 30 12.706 1.794 -0.325 1.00 0.92 C ATOM 82 C LYS A 30 12.600 2.755 -1.482 1.00 0.75 C ATOM 83 O LYS A 30 11.549 3.305 -1.723 1.00 0.72 O ATOM 84 CB LYS A 30 12.901 2.563 0.970 1.00 1.20 C ATOM 85 CG LYS A 30 14.016 3.570 0.953 1.00 1.50 C ATOM 86 CD LYS A 30 14.862 3.379 2.189 1.00 1.83 C ATOM 87 CE LYS A 30 14.106 3.785 3.443 1.00 1.97 C ATOM 88 NZ LYS A 30 14.883 3.504 4.677 1.00 2.57 N ATOM 0 H LYS A 30 14.662 1.101 -0.085 1.00 0.95 H new ATOM 0 HA LYS A 30 11.778 1.226 -0.257 1.00 0.92 H new ATOM 0 HB2 LYS A 30 11.971 3.078 1.212 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.089 1.850 1.773 1.00 1.20 H new ATOM 0 HG2 LYS A 30 14.624 3.445 0.057 1.00 1.50 H new ATOM 0 HG3 LYS A 30 13.611 4.582 0.925 1.00 1.50 H new ATOM 0 HD2 LYS A 30 15.166 2.335 2.267 1.00 1.83 H new ATOM 0 HD3 LYS A 30 15.773 3.971 2.104 1.00 1.83 H new ATOM 0 HE2 LYS A 30 13.872 4.848 3.397 1.00 1.97 H new ATOM 0 HE3 LYS A 30 13.157 3.251 3.483 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 14.331 3.796 5.509 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 15.085 2.486 4.736 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 15.778 4.034 4.652 1.00 2.57 H new ATOM 102 N GLN A 31 13.703 2.977 -2.158 1.00 0.77 N ATOM 103 CA GLN A 31 13.707 3.773 -3.382 1.00 0.75 C ATOM 104 C GLN A 31 12.615 3.303 -4.341 1.00 0.64 C ATOM 105 O GLN A 31 11.802 4.103 -4.795 1.00 0.75 O ATOM 106 CB GLN A 31 15.068 3.722 -4.079 1.00 0.87 C ATOM 107 CG GLN A 31 16.137 4.558 -3.397 1.00 1.12 C ATOM 108 CD GLN A 31 17.333 4.817 -4.294 1.00 1.93 C ATOM 109 OE1 GLN A 31 17.209 4.864 -5.521 1.00 2.61 O ATOM 110 NE2 GLN A 31 18.499 4.992 -3.692 1.00 2.55 N ATOM 0 H GLN A 31 14.619 2.619 -1.886 1.00 0.77 H new ATOM 0 HA GLN A 31 13.507 4.806 -3.096 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.404 2.686 -4.124 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.952 4.065 -5.107 1.00 0.87 H new ATOM 0 HG2 GLN A 31 15.706 5.510 -3.087 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.469 4.049 -2.492 1.00 1.12 H new ATOM 0 HE21 GLN A 31 18.560 4.946 -2.675 1.00 2.55 H new ATOM 0 HE22 GLN A 31 19.336 5.173 -4.245 1.00 2.55 H new ATOM 119 N GLU A 32 12.588 2.000 -4.629 1.00 0.58 N ATOM 120 CA GLU A 32 11.550 1.432 -5.492 1.00 0.62 C ATOM 121 C GLU A 32 10.169 1.676 -4.892 1.00 0.56 C ATOM 122 O GLU A 32 9.240 2.113 -5.573 1.00 0.62 O ATOM 123 CB GLU A 32 11.758 -0.074 -5.668 1.00 0.77 C ATOM 124 CG GLU A 32 13.145 -0.462 -6.149 1.00 1.09 C ATOM 125 CD GLU A 32 13.263 -1.948 -6.425 1.00 1.90 C ATOM 126 OE1 GLU A 32 12.974 -2.755 -5.514 1.00 2.77 O ATOM 127 OE2 GLU A 32 13.632 -2.318 -7.559 1.00 2.03 O ATOM 0 H GLU A 32 13.267 1.323 -4.281 1.00 0.58 H new ATOM 0 HA GLU A 32 11.618 1.921 -6.464 1.00 0.62 H new ATOM 0 HB2 GLU A 32 11.565 -0.569 -4.716 1.00 0.77 H new ATOM 0 HB3 GLU A 32 11.022 -0.450 -6.378 1.00 0.77 H new ATOM 0 HG2 GLU A 32 13.381 0.094 -7.056 1.00 1.09 H new ATOM 0 HG3 GLU A 32 13.881 -0.174 -5.398 1.00 1.09 H new ATOM 134 N ILE A 33 10.068 1.407 -3.599 1.00 0.51 N ATOM 135 CA ILE A 33 8.816 1.514 -2.859 1.00 0.51 C ATOM 136 C ILE A 33 8.316 2.962 -2.783 1.00 0.50 C ATOM 137 O ILE A 33 7.141 3.237 -3.002 1.00 0.54 O ATOM 138 CB ILE A 33 9.016 0.950 -1.435 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.302 -0.553 -1.508 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.814 1.235 -0.552 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.623 -1.184 -0.171 1.00 0.68 C ATOM 0 H ILE A 33 10.858 1.106 -3.028 1.00 0.51 H new ATOM 0 HA ILE A 33 8.059 0.936 -3.389 1.00 0.51 H new ATOM 0 HB ILE A 33 9.872 1.450 -0.982 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.436 -1.057 -1.937 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.138 -0.721 -2.187 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.988 0.825 0.443 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.663 2.312 -0.479 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.927 0.773 -0.985 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.813 -2.249 -0.307 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.508 -0.709 0.253 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.780 -1.050 0.506 1.00 0.68 H new ATOM 153 N LYS A 34 9.225 3.874 -2.491 1.00 0.53 N ATOM 154 CA LYS A 34 8.904 5.283 -2.327 1.00 0.60 C ATOM 155 C LYS A 34 8.547 5.910 -3.663 1.00 0.54 C ATOM 156 O LYS A 34 7.622 6.713 -3.760 1.00 0.59 O ATOM 157 CB LYS A 34 10.096 6.009 -1.705 1.00 0.76 C ATOM 158 CG LYS A 34 9.873 7.490 -1.487 1.00 1.13 C ATOM 159 CD LYS A 34 10.080 7.865 -0.038 1.00 1.13 C ATOM 160 CE LYS A 34 11.518 7.624 0.385 1.00 1.48 C ATOM 161 NZ LYS A 34 11.768 8.046 1.789 1.00 1.85 N ATOM 0 H LYS A 34 10.213 3.658 -2.360 1.00 0.53 H new ATOM 0 HA LYS A 34 8.041 5.374 -1.667 1.00 0.60 H new ATOM 0 HB2 LYS A 34 10.332 5.543 -0.748 1.00 0.76 H new ATOM 0 HB3 LYS A 34 10.966 5.874 -2.348 1.00 0.76 H new ATOM 0 HG2 LYS A 34 10.558 8.060 -2.115 1.00 1.13 H new ATOM 0 HG3 LYS A 34 8.862 7.758 -1.794 1.00 1.13 H new ATOM 0 HD2 LYS A 34 9.824 8.914 0.110 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.409 7.281 0.592 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.754 6.565 0.278 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.187 8.169 -0.281 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 12.762 7.863 2.035 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 11.568 9.062 1.887 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.149 7.508 2.429 1.00 1.85 H new ATOM 175 N GLU A 35 9.290 5.530 -4.689 1.00 0.52 N ATOM 176 CA GLU A 35 9.016 5.985 -6.038 1.00 0.58 C ATOM 177 C GLU A 35 7.617 5.541 -6.450 1.00 0.53 C ATOM 178 O GLU A 35 6.883 6.273 -7.121 1.00 0.58 O ATOM 179 CB GLU A 35 10.067 5.415 -6.985 1.00 0.72 C ATOM 180 CG GLU A 35 10.054 6.035 -8.372 1.00 1.17 C ATOM 181 CD GLU A 35 10.499 7.478 -8.361 1.00 1.51 C ATOM 182 OE1 GLU A 35 9.636 8.369 -8.197 1.00 2.02 O ATOM 183 OE2 GLU A 35 11.710 7.736 -8.512 1.00 1.97 O ATOM 0 H GLU A 35 10.091 4.904 -4.610 1.00 0.52 H new ATOM 0 HA GLU A 35 9.060 7.073 -6.082 1.00 0.58 H new ATOM 0 HB2 GLU A 35 11.054 5.558 -6.544 1.00 0.72 H new ATOM 0 HB3 GLU A 35 9.912 4.340 -7.078 1.00 0.72 H new ATOM 0 HG2 GLU A 35 10.707 5.461 -9.030 1.00 1.17 H new ATOM 0 HG3 GLU A 35 9.048 5.971 -8.786 1.00 1.17 H new ATOM 190 N ALA A 36 7.246 4.346 -6.019 1.00 0.47 N ATOM 191 CA ALA A 36 5.910 3.829 -6.253 1.00 0.45 C ATOM 192 C ALA A 36 4.894 4.574 -5.398 1.00 0.39 C ATOM 193 O ALA A 36 3.784 4.850 -5.847 1.00 0.40 O ATOM 194 CB ALA A 36 5.862 2.339 -5.963 1.00 0.52 C ATOM 0 H ALA A 36 7.857 3.713 -5.502 1.00 0.47 H new ATOM 0 HA ALA A 36 5.656 3.985 -7.301 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.854 1.966 -6.143 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.563 1.819 -6.615 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.134 2.162 -4.922 1.00 0.52 H new ATOM 200 N PHE A 37 5.285 4.908 -4.170 1.00 0.38 N ATOM 201 CA PHE A 37 4.424 5.638 -3.257 1.00 0.36 C ATOM 202 C PHE A 37 3.979 6.962 -3.877 1.00 0.37 C ATOM 203 O PHE A 37 2.788 7.271 -3.906 1.00 0.42 O ATOM 204 CB PHE A 37 5.166 5.894 -1.945 1.00 0.37 C ATOM 205 CG PHE A 37 4.296 6.429 -0.851 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.457 5.580 -0.155 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.320 7.771 -0.517 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.657 6.057 0.858 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.520 8.256 0.497 1.00 0.61 C ATOM 210 CZ PHE A 37 2.686 7.396 1.186 1.00 0.58 C ATOM 0 H PHE A 37 6.202 4.680 -3.787 1.00 0.38 H new ATOM 0 HA PHE A 37 3.536 5.039 -3.058 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.623 4.963 -1.610 1.00 0.37 H new ATOM 0 HB3 PHE A 37 5.977 6.599 -2.129 1.00 0.37 H new ATOM 0 HD1 PHE A 37 3.429 4.531 -0.409 1.00 0.44 H new ATOM 0 HD2 PHE A 37 4.971 8.445 -1.055 1.00 0.52 H new ATOM 0 HE1 PHE A 37 2.007 5.383 1.396 1.00 0.52 H new ATOM 0 HE2 PHE A 37 3.545 9.305 0.752 1.00 0.61 H new ATOM 0 HZ PHE A 37 2.058 7.772 1.980 1.00 0.58 H new ATOM 220 N ASP A 38 4.943 7.729 -4.385 1.00 0.39 N ATOM 221 CA ASP A 38 4.650 9.004 -5.043 1.00 0.46 C ATOM 222 C ASP A 38 3.814 8.782 -6.294 1.00 0.44 C ATOM 223 O ASP A 38 2.923 9.569 -6.608 1.00 0.53 O ATOM 224 CB ASP A 38 5.941 9.740 -5.420 1.00 0.57 C ATOM 225 CG ASP A 38 6.728 10.219 -4.215 1.00 1.20 C ATOM 226 OD1 ASP A 38 6.243 11.121 -3.504 1.00 1.20 O ATOM 227 OD2 ASP A 38 7.820 9.675 -3.955 1.00 2.10 O ATOM 0 H ASP A 38 5.934 7.490 -4.354 1.00 0.39 H new ATOM 0 HA ASP A 38 4.088 9.616 -4.337 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.569 9.078 -6.016 1.00 0.57 H new ATOM 0 HB3 ASP A 38 5.694 10.596 -6.048 1.00 0.57 H new ATOM 232 N LEU A 39 4.113 7.698 -6.996 1.00 0.40 N ATOM 233 CA LEU A 39 3.413 7.352 -8.224 1.00 0.43 C ATOM 234 C LEU A 39 1.939 7.054 -7.961 1.00 0.46 C ATOM 235 O LEU A 39 1.062 7.536 -8.679 1.00 0.55 O ATOM 236 CB LEU A 39 4.084 6.141 -8.880 1.00 0.46 C ATOM 237 CG LEU A 39 3.306 5.496 -10.029 1.00 0.53 C ATOM 238 CD1 LEU A 39 3.101 6.483 -11.164 1.00 1.27 C ATOM 239 CD2 LEU A 39 4.027 4.254 -10.522 1.00 1.09 C ATOM 0 H LEU A 39 4.844 7.037 -6.732 1.00 0.40 H new ATOM 0 HA LEU A 39 3.466 8.208 -8.897 1.00 0.43 H new ATOM 0 HB2 LEU A 39 5.061 6.448 -9.254 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.258 5.386 -8.114 1.00 0.46 H new ATOM 0 HG LEU A 39 2.324 5.202 -9.657 1.00 0.53 H new ATOM 0 HD11 LEU A 39 2.546 6.002 -11.969 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.540 7.344 -10.801 1.00 1.27 H new ATOM 0 HD13 LEU A 39 4.070 6.813 -11.539 1.00 1.27 H new ATOM 0 HD21 LEU A 39 3.462 3.806 -11.339 1.00 1.09 H new ATOM 0 HD22 LEU A 39 5.022 4.527 -10.875 1.00 1.09 H new ATOM 0 HD23 LEU A 39 4.116 3.537 -9.706 1.00 1.09 H new ATOM 251 N PHE A 40 1.675 6.263 -6.934 1.00 0.48 N ATOM 252 CA PHE A 40 0.315 5.830 -6.648 1.00 0.58 C ATOM 253 C PHE A 40 -0.476 6.903 -5.915 1.00 0.55 C ATOM 254 O PHE A 40 -1.699 6.821 -5.832 1.00 0.63 O ATOM 255 CB PHE A 40 0.313 4.525 -5.859 1.00 0.74 C ATOM 256 CG PHE A 40 0.921 3.381 -6.611 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.589 3.143 -7.933 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.828 2.541 -5.990 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.151 2.086 -8.621 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.393 1.484 -6.671 1.00 1.01 C ATOM 261 CZ PHE A 40 2.045 1.270 -8.018 1.00 1.36 C ATOM 0 H PHE A 40 2.379 5.909 -6.287 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.177 5.655 -7.605 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.859 4.670 -4.927 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.713 4.271 -5.591 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.117 3.791 -8.432 1.00 0.92 H new ATOM 0 HD2 PHE A 40 2.097 2.716 -4.959 1.00 0.74 H new ATOM 0 HE1 PHE A 40 0.874 1.909 -9.650 1.00 1.38 H new ATOM 0 HE2 PHE A 40 3.094 0.828 -6.177 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.491 0.455 -8.569 1.00 1.36 H new ATOM 271 N ASP A 41 0.220 7.895 -5.375 1.00 0.53 N ATOM 272 CA ASP A 41 -0.454 9.062 -4.817 1.00 0.58 C ATOM 273 C ASP A 41 -1.122 9.843 -5.935 1.00 0.69 C ATOM 274 O ASP A 41 -0.463 10.543 -6.712 1.00 1.27 O ATOM 275 CB ASP A 41 0.520 9.958 -4.044 1.00 0.65 C ATOM 276 CG ASP A 41 -0.006 11.374 -3.831 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.179 11.542 -3.429 1.00 1.23 O ATOM 278 OD2 ASP A 41 0.770 12.330 -4.066 1.00 1.32 O ATOM 0 H ASP A 41 1.238 7.917 -5.311 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.210 8.719 -4.111 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.729 9.505 -3.075 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.466 10.006 -4.584 1.00 0.65 H new ATOM 283 N THR A 42 -2.426 9.683 -6.036 1.00 0.79 N ATOM 284 CA THR A 42 -3.202 10.385 -7.034 1.00 0.92 C ATOM 285 C THR A 42 -3.991 11.495 -6.361 1.00 1.07 C ATOM 286 O THR A 42 -4.830 12.151 -6.979 1.00 1.16 O ATOM 287 CB THR A 42 -4.157 9.427 -7.781 1.00 0.95 C ATOM 288 OG1 THR A 42 -5.046 8.775 -6.858 1.00 1.00 O ATOM 289 CG2 THR A 42 -3.371 8.376 -8.555 1.00 1.08 C ATOM 0 H THR A 42 -2.973 9.068 -5.433 1.00 0.79 H new ATOM 0 HA THR A 42 -2.521 10.810 -7.771 1.00 0.92 H new ATOM 0 HB THR A 42 -4.743 10.021 -8.482 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.883 9.113 -5.953 1.00 1.00 H new ATOM 0 HG21 THR A 42 -4.063 7.712 -9.073 1.00 1.08 H new ATOM 0 HG22 THR A 42 -2.726 8.867 -9.283 1.00 1.08 H new ATOM 0 HG23 THR A 42 -2.761 7.795 -7.863 1.00 1.08 H new ATOM 297 N ASN A 43 -3.700 11.699 -5.087 1.00 1.32 N ATOM 298 CA ASN A 43 -4.387 12.690 -4.284 1.00 1.61 C ATOM 299 C ASN A 43 -3.605 14.001 -4.294 1.00 1.76 C ATOM 300 O ASN A 43 -4.008 14.957 -4.961 1.00 2.46 O ATOM 301 CB ASN A 43 -4.549 12.155 -2.854 1.00 1.71 C ATOM 302 CG ASN A 43 -5.487 12.978 -1.989 1.00 2.12 C ATOM 303 OD1 ASN A 43 -5.602 14.197 -2.129 1.00 2.53 O ATOM 304 ND2 ASN A 43 -6.177 12.305 -1.084 1.00 2.70 N ATOM 0 H ASN A 43 -2.980 11.181 -4.583 1.00 1.32 H new ATOM 0 HA ASN A 43 -5.376 12.885 -4.700 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -4.919 11.131 -2.900 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -3.569 12.119 -2.377 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -6.831 12.795 -0.473 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -6.056 11.296 -0.997 1.00 2.70 H new ATOM 311 N LYS A 44 -2.458 14.004 -3.602 1.00 1.55 N ATOM 312 CA LYS A 44 -1.620 15.199 -3.421 1.00 1.81 C ATOM 313 C LYS A 44 -0.738 15.018 -2.193 1.00 1.50 C ATOM 314 O LYS A 44 0.393 15.506 -2.133 1.00 1.91 O ATOM 315 CB LYS A 44 -2.462 16.470 -3.221 1.00 2.48 C ATOM 316 CG LYS A 44 -1.632 17.741 -3.108 1.00 3.08 C ATOM 317 CD LYS A 44 -2.482 18.941 -2.721 1.00 3.52 C ATOM 318 CE LYS A 44 -3.135 18.746 -1.363 1.00 3.55 C ATOM 319 NZ LYS A 44 -3.815 19.978 -0.893 1.00 3.97 N ATOM 0 H LYS A 44 -2.082 13.171 -3.148 1.00 1.55 H new ATOM 0 HA LYS A 44 -1.022 15.315 -4.325 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -3.155 16.572 -4.056 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -3.064 16.358 -2.319 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -0.847 17.597 -2.365 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -1.138 17.938 -4.060 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -1.861 19.837 -2.702 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -3.251 19.102 -3.476 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -3.858 17.932 -1.422 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -2.379 18.449 -0.636 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -4.247 19.803 0.036 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -3.121 20.748 -0.812 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -4.554 20.248 -1.573 1.00 3.97 H new ATOM 333 N THR A 45 -1.278 14.313 -1.214 1.00 1.26 N ATOM 334 CA THR A 45 -0.651 14.184 0.089 1.00 1.25 C ATOM 335 C THR A 45 0.299 12.986 0.134 1.00 1.10 C ATOM 336 O THR A 45 0.232 12.089 -0.706 1.00 1.73 O ATOM 337 CB THR A 45 -1.730 14.049 1.189 1.00 1.42 C ATOM 338 OG1 THR A 45 -1.127 13.953 2.484 1.00 1.60 O ATOM 339 CG2 THR A 45 -2.611 12.833 0.946 1.00 1.55 C ATOM 0 H THR A 45 -2.163 13.814 -1.300 1.00 1.26 H new ATOM 0 HA THR A 45 -0.065 15.085 0.270 1.00 1.25 H new ATOM 0 HB THR A 45 -2.350 14.945 1.150 1.00 1.42 H new ATOM 0 HG1 THR A 45 -1.242 13.044 2.832 1.00 1.60 H new ATOM 0 HG21 THR A 45 -3.360 12.763 1.735 1.00 1.55 H new ATOM 0 HG22 THR A 45 -3.108 12.931 -0.019 1.00 1.55 H new ATOM 0 HG23 THR A 45 -1.997 11.932 0.948 1.00 1.55 H new ATOM 347 N GLY A 46 1.186 12.976 1.124 1.00 0.82 N ATOM 348 CA GLY A 46 2.114 11.874 1.289 1.00 0.77 C ATOM 349 C GLY A 46 1.485 10.715 2.037 1.00 0.64 C ATOM 350 O GLY A 46 2.023 10.245 3.043 1.00 0.67 O ATOM 0 H GLY A 46 1.278 13.717 1.819 1.00 0.82 H new ATOM 0 HA2 GLY A 46 2.452 11.534 0.310 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.996 12.219 1.829 1.00 0.77 H new ATOM 354 N SER A 47 0.333 10.272 1.552 1.00 0.55 N ATOM 355 CA SER A 47 -0.398 9.177 2.162 1.00 0.54 C ATOM 356 C SER A 47 -1.462 8.664 1.197 1.00 0.49 C ATOM 357 O SER A 47 -2.026 9.437 0.426 1.00 0.55 O ATOM 358 CB SER A 47 -1.022 9.629 3.487 1.00 0.68 C ATOM 359 OG SER A 47 -1.566 10.937 3.385 1.00 1.33 O ATOM 0 H SER A 47 -0.118 10.663 0.725 1.00 0.55 H new ATOM 0 HA SER A 47 0.290 8.360 2.378 1.00 0.54 H new ATOM 0 HB2 SER A 47 -1.805 8.930 3.779 1.00 0.68 H new ATOM 0 HB3 SER A 47 -0.267 9.608 4.272 1.00 0.68 H new ATOM 0 HG SER A 47 -1.958 11.196 4.245 1.00 1.33 H new ATOM 365 N ILE A 48 -1.726 7.365 1.248 1.00 0.45 N ATOM 366 CA ILE A 48 -2.627 6.715 0.300 1.00 0.45 C ATOM 367 C ILE A 48 -3.966 6.423 0.953 1.00 0.47 C ATOM 368 O ILE A 48 -4.000 5.942 2.086 1.00 0.52 O ATOM 369 CB ILE A 48 -2.037 5.369 -0.178 1.00 0.51 C ATOM 370 CG1 ILE A 48 -0.585 5.534 -0.635 1.00 0.67 C ATOM 371 CG2 ILE A 48 -2.881 4.773 -1.296 1.00 1.11 C ATOM 372 CD1 ILE A 48 -0.419 6.378 -1.885 1.00 0.74 C ATOM 0 H ILE A 48 -1.326 6.734 1.942 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.755 7.393 -0.544 1.00 0.45 H new ATOM 0 HB ILE A 48 -2.051 4.682 0.668 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -0.010 5.985 0.174 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.159 4.547 -0.817 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.446 3.826 -1.615 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -3.895 4.602 -0.935 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -2.907 5.463 -2.139 1.00 1.11 H new ATOM 0 HD11 ILE A 48 0.638 6.445 -2.141 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -0.963 5.918 -2.710 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -0.813 7.378 -1.704 1.00 0.74 H new ATOM 384 N ASP A 49 -5.061 6.702 0.260 1.00 0.50 N ATOM 385 CA ASP A 49 -6.368 6.315 0.769 1.00 0.57 C ATOM 386 C ASP A 49 -6.892 5.102 0.006 1.00 0.54 C ATOM 387 O ASP A 49 -6.401 4.773 -1.076 1.00 0.51 O ATOM 388 CB ASP A 49 -7.378 7.475 0.735 1.00 0.71 C ATOM 389 CG ASP A 49 -8.017 7.710 -0.615 1.00 0.87 C ATOM 390 OD1 ASP A 49 -8.945 6.954 -0.977 1.00 0.87 O ATOM 391 OD2 ASP A 49 -7.648 8.685 -1.291 1.00 1.51 O ATOM 0 H ASP A 49 -5.072 7.185 -0.638 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.246 6.044 1.818 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -8.163 7.278 1.465 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -6.873 8.389 1.048 1.00 0.71 H new ATOM 396 N TYR A 50 -7.895 4.445 0.574 1.00 0.63 N ATOM 397 CA TYR A 50 -8.369 3.153 0.075 1.00 0.68 C ATOM 398 C TYR A 50 -8.923 3.213 -1.350 1.00 0.67 C ATOM 399 O TYR A 50 -9.014 2.183 -2.021 1.00 0.75 O ATOM 400 CB TYR A 50 -9.420 2.563 1.025 1.00 0.88 C ATOM 401 CG TYR A 50 -10.550 3.509 1.378 1.00 1.36 C ATOM 402 CD1 TYR A 50 -10.438 4.377 2.458 1.00 1.76 C ATOM 403 CD2 TYR A 50 -11.728 3.528 0.639 1.00 1.73 C ATOM 404 CE1 TYR A 50 -11.465 5.240 2.789 1.00 2.45 C ATOM 405 CE2 TYR A 50 -12.759 4.389 0.967 1.00 2.37 C ATOM 406 CZ TYR A 50 -12.624 5.240 2.044 1.00 2.72 C ATOM 407 OH TYR A 50 -13.648 6.098 2.373 1.00 3.44 O ATOM 0 H TYR A 50 -8.403 4.787 1.390 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.495 2.503 0.040 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.842 1.668 0.569 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.925 2.249 1.944 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -9.533 4.377 3.048 1.00 1.76 H new ATOM 0 HD2 TYR A 50 -11.839 2.861 -0.203 1.00 1.73 H new ATOM 0 HE1 TYR A 50 -11.360 5.912 3.628 1.00 2.45 H new ATOM 0 HE2 TYR A 50 -13.667 4.395 0.382 1.00 2.37 H new ATOM 0 HH TYR A 50 -14.393 5.973 1.749 1.00 3.44 H new ATOM 417 N HIS A 51 -9.277 4.398 -1.828 1.00 0.68 N ATOM 418 CA HIS A 51 -9.850 4.514 -3.159 1.00 0.81 C ATOM 419 C HIS A 51 -8.755 4.403 -4.223 1.00 0.70 C ATOM 420 O HIS A 51 -8.962 3.801 -5.275 1.00 0.73 O ATOM 421 CB HIS A 51 -10.661 5.822 -3.300 1.00 1.08 C ATOM 422 CG HIS A 51 -10.052 6.876 -4.187 1.00 1.40 C ATOM 423 ND1 HIS A 51 -9.093 7.799 -3.943 1.00 2.17 N flip ATOM 424 CD2 HIS A 51 -10.438 7.070 -5.495 1.00 1.97 C flip ATOM 425 CE1 HIS A 51 -8.920 8.521 -5.095 1.00 2.73 C flip ATOM 426 NE2 HIS A 51 -9.741 8.062 -6.016 1.00 2.56 N flip ATOM 0 H HIS A 51 -9.179 5.279 -1.323 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.545 3.689 -3.313 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -11.650 5.575 -3.687 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -10.804 6.248 -2.307 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -8.592 7.933 -3.065 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -11.194 6.499 -6.014 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -8.223 9.335 -5.226 1.00 2.73 H new ATOM 435 N GLU A 52 -7.582 4.954 -3.931 1.00 0.68 N ATOM 436 CA GLU A 52 -6.494 4.966 -4.898 1.00 0.69 C ATOM 437 C GLU A 52 -5.555 3.790 -4.662 1.00 0.55 C ATOM 438 O GLU A 52 -4.730 3.456 -5.511 1.00 0.56 O ATOM 439 CB GLU A 52 -5.736 6.291 -4.822 1.00 0.92 C ATOM 440 CG GLU A 52 -5.006 6.516 -3.511 1.00 0.72 C ATOM 441 CD GLU A 52 -4.616 7.963 -3.315 1.00 0.85 C ATOM 442 OE1 GLU A 52 -4.337 8.652 -4.324 1.00 1.21 O ATOM 443 OE2 GLU A 52 -4.608 8.422 -2.156 1.00 1.19 O ATOM 0 H GLU A 52 -7.362 5.395 -3.038 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.914 4.866 -5.899 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -5.015 6.331 -5.638 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -6.440 7.109 -4.978 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -5.641 6.198 -2.684 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -4.112 5.894 -3.484 1.00 0.72 H new ATOM 450 N LEU A 53 -5.700 3.154 -3.505 1.00 0.51 N ATOM 451 CA LEU A 53 -4.899 1.984 -3.169 1.00 0.48 C ATOM 452 C LEU A 53 -5.141 0.860 -4.174 1.00 0.42 C ATOM 453 O LEU A 53 -4.279 0.017 -4.390 1.00 0.44 O ATOM 454 CB LEU A 53 -5.234 1.494 -1.753 1.00 0.55 C ATOM 455 CG LEU A 53 -4.407 0.306 -1.258 1.00 0.59 C ATOM 456 CD1 LEU A 53 -2.940 0.686 -1.120 1.00 1.23 C ATOM 457 CD2 LEU A 53 -4.954 -0.206 0.063 1.00 1.41 C ATOM 0 H LEU A 53 -6.366 3.430 -2.783 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.848 2.270 -3.207 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.100 2.323 -1.058 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.288 1.219 -1.722 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.480 -0.493 -1.996 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -2.373 -0.175 -0.767 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.553 1.002 -2.089 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -2.841 1.503 -0.406 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -4.355 -1.051 0.402 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -4.912 0.590 0.807 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -5.988 -0.524 -0.070 1.00 1.41 H new ATOM 469 N LYS A 54 -6.314 0.875 -4.802 1.00 0.44 N ATOM 470 CA LYS A 54 -6.702 -0.178 -5.730 1.00 0.47 C ATOM 471 C LYS A 54 -5.738 -0.269 -6.912 1.00 0.45 C ATOM 472 O LYS A 54 -5.277 -1.357 -7.260 1.00 0.55 O ATOM 473 CB LYS A 54 -8.123 0.053 -6.234 1.00 0.59 C ATOM 474 CG LYS A 54 -8.718 -1.157 -6.936 1.00 1.36 C ATOM 475 CD LYS A 54 -10.074 -0.837 -7.549 1.00 1.61 C ATOM 476 CE LYS A 54 -11.045 -0.280 -6.519 1.00 1.79 C ATOM 477 NZ LYS A 54 -12.329 0.132 -7.142 1.00 2.47 N ATOM 0 H LYS A 54 -7.013 1.608 -4.683 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.662 -1.123 -5.189 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.760 0.325 -5.392 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.124 0.899 -6.921 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.037 -1.498 -7.716 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.824 -1.976 -6.225 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -9.947 -0.115 -8.355 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.494 -1.740 -7.993 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -11.236 -1.033 -5.755 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -10.593 0.576 -6.017 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -12.966 0.506 -6.410 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -12.149 0.868 -7.854 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -12.773 -0.690 -7.599 1.00 2.47 H new ATOM 491 N VAL A 55 -5.427 0.874 -7.518 1.00 0.44 N ATOM 492 CA VAL A 55 -4.524 0.899 -8.663 1.00 0.48 C ATOM 493 C VAL A 55 -3.106 0.556 -8.224 1.00 0.46 C ATOM 494 O VAL A 55 -2.323 -0.004 -8.993 1.00 0.50 O ATOM 495 CB VAL A 55 -4.534 2.265 -9.391 1.00 0.60 C ATOM 496 CG1 VAL A 55 -5.943 2.616 -9.845 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.965 3.369 -8.514 1.00 1.16 C ATOM 0 H VAL A 55 -5.784 1.787 -7.238 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.881 0.149 -9.369 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.894 2.178 -10.269 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -5.932 3.579 -10.355 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -6.307 1.848 -10.528 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -6.601 2.672 -8.978 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.988 4.314 -9.058 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -4.563 3.458 -7.607 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.936 3.128 -8.248 1.00 1.16 H new ATOM 507 N ALA A 56 -2.795 0.877 -6.973 1.00 0.46 N ATOM 508 CA ALA A 56 -1.505 0.547 -6.390 1.00 0.51 C ATOM 509 C ALA A 56 -1.372 -0.960 -6.230 1.00 0.49 C ATOM 510 O ALA A 56 -0.425 -1.564 -6.725 1.00 0.58 O ATOM 511 CB ALA A 56 -1.338 1.236 -5.045 1.00 0.55 C ATOM 0 H ALA A 56 -3.426 1.369 -6.341 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.720 0.900 -7.059 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.367 0.978 -4.622 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.400 2.316 -5.179 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -2.127 0.908 -4.368 1.00 0.55 H new ATOM 517 N MET A 57 -2.353 -1.553 -5.557 1.00 0.44 N ATOM 518 CA MET A 57 -2.383 -2.994 -5.312 1.00 0.49 C ATOM 519 C MET A 57 -2.294 -3.771 -6.619 1.00 0.48 C ATOM 520 O MET A 57 -1.587 -4.775 -6.711 1.00 0.55 O ATOM 521 CB MET A 57 -3.669 -3.364 -4.571 1.00 0.59 C ATOM 522 CG MET A 57 -3.787 -2.717 -3.199 1.00 0.70 C ATOM 523 SD MET A 57 -2.776 -3.523 -1.944 1.00 1.75 S ATOM 524 CE MET A 57 -3.713 -5.030 -1.723 1.00 1.48 C ATOM 0 H MET A 57 -3.150 -1.050 -5.166 1.00 0.44 H new ATOM 0 HA MET A 57 -1.521 -3.258 -4.700 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.526 -3.070 -5.177 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.715 -4.447 -4.458 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.496 -1.669 -3.273 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.830 -2.737 -2.884 1.00 0.70 H new ATOM 0 HE1 MET A 57 -3.133 -5.735 -1.127 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.648 -4.805 -1.210 1.00 1.48 H new ATOM 0 HE3 MET A 57 -3.930 -5.470 -2.697 1.00 1.48 H new ATOM 534 N ARG A 58 -3.009 -3.291 -7.631 1.00 0.48 N ATOM 535 CA ARG A 58 -2.990 -3.909 -8.949 1.00 0.55 C ATOM 536 C ARG A 58 -1.591 -3.867 -9.555 1.00 0.59 C ATOM 537 O ARG A 58 -1.071 -4.891 -10.000 1.00 0.68 O ATOM 538 CB ARG A 58 -3.983 -3.213 -9.881 1.00 0.68 C ATOM 539 CG ARG A 58 -3.792 -3.570 -11.345 1.00 1.10 C ATOM 540 CD ARG A 58 -4.829 -2.901 -12.228 1.00 1.25 C ATOM 541 NE ARG A 58 -6.165 -3.465 -12.048 1.00 1.66 N ATOM 542 CZ ARG A 58 -7.253 -2.979 -12.643 1.00 2.15 C ATOM 543 NH1 ARG A 58 -7.165 -1.905 -13.420 1.00 2.27 N ATOM 544 NH2 ARG A 58 -8.433 -3.556 -12.456 1.00 2.97 N ATOM 0 H ARG A 58 -3.612 -2.471 -7.561 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.283 -4.952 -8.832 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.997 -3.476 -9.580 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -3.885 -2.134 -9.763 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -2.794 -3.270 -11.665 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -3.854 -4.651 -11.467 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -4.856 -1.834 -12.007 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -4.533 -3.003 -13.272 1.00 1.25 H new ATOM 0 HE ARG A 58 -6.270 -4.273 -11.435 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -6.263 -1.451 -13.562 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -8.000 -1.535 -13.875 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -8.510 -4.376 -11.854 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -9.263 -3.180 -12.914 1.00 2.97 H new ATOM 558 N ALA A 59 -0.986 -2.684 -9.563 1.00 0.60 N ATOM 559 CA ALA A 59 0.334 -2.502 -10.157 1.00 0.72 C ATOM 560 C ALA A 59 1.393 -3.309 -9.415 1.00 0.73 C ATOM 561 O ALA A 59 2.328 -3.832 -10.023 1.00 0.84 O ATOM 562 CB ALA A 59 0.705 -1.031 -10.176 1.00 0.81 C ATOM 0 H ALA A 59 -1.389 -1.836 -9.165 1.00 0.60 H new ATOM 0 HA ALA A 59 0.294 -2.869 -11.183 1.00 0.72 H new ATOM 0 HB1 ALA A 59 1.692 -0.910 -10.622 1.00 0.81 H new ATOM 0 HB2 ALA A 59 -0.028 -0.478 -10.763 1.00 0.81 H new ATOM 0 HB3 ALA A 59 0.718 -0.646 -9.156 1.00 0.81 H new ATOM 568 N LEU A 60 1.247 -3.400 -8.098 1.00 0.68 N ATOM 569 CA LEU A 60 2.139 -4.217 -7.284 1.00 0.78 C ATOM 570 C LEU A 60 1.987 -5.682 -7.656 1.00 0.78 C ATOM 571 O LEU A 60 2.970 -6.397 -7.844 1.00 0.96 O ATOM 572 CB LEU A 60 1.820 -4.045 -5.803 1.00 0.80 C ATOM 573 CG LEU A 60 1.938 -2.624 -5.267 1.00 0.95 C ATOM 574 CD1 LEU A 60 1.377 -2.561 -3.861 1.00 1.82 C ATOM 575 CD2 LEU A 60 3.387 -2.160 -5.290 1.00 1.32 C ATOM 0 H LEU A 60 0.519 -2.918 -7.571 1.00 0.68 H new ATOM 0 HA LEU A 60 3.163 -3.893 -7.471 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.805 -4.399 -5.625 1.00 0.80 H new ATOM 0 HB3 LEU A 60 2.487 -4.688 -5.229 1.00 0.80 H new ATOM 0 HG LEU A 60 1.362 -1.955 -5.907 1.00 0.95 H new ATOM 0 HD11 LEU A 60 1.463 -1.543 -3.480 1.00 1.82 H new ATOM 0 HD12 LEU A 60 0.328 -2.856 -3.874 1.00 1.82 H new ATOM 0 HD13 LEU A 60 1.936 -3.238 -3.215 1.00 1.82 H new ATOM 0 HD21 LEU A 60 3.450 -1.143 -4.903 1.00 1.32 H new ATOM 0 HD22 LEU A 60 3.991 -2.822 -4.669 1.00 1.32 H new ATOM 0 HD23 LEU A 60 3.760 -2.182 -6.314 1.00 1.32 H new ATOM 587 N GLY A 61 0.741 -6.116 -7.755 1.00 0.68 N ATOM 588 CA GLY A 61 0.459 -7.470 -8.161 1.00 0.72 C ATOM 589 C GLY A 61 -0.402 -8.224 -7.171 1.00 0.75 C ATOM 590 O GLY A 61 -0.181 -9.409 -6.927 1.00 0.96 O ATOM 0 H GLY A 61 -0.083 -5.548 -7.559 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.041 -7.455 -9.129 1.00 0.72 H new ATOM 0 HA3 GLY A 61 1.399 -8.005 -8.296 1.00 0.72 H new ATOM 594 N PHE A 62 -1.387 -7.545 -6.608 1.00 0.72 N ATOM 595 CA PHE A 62 -2.323 -8.186 -5.695 1.00 0.80 C ATOM 596 C PHE A 62 -3.657 -8.432 -6.384 1.00 0.89 C ATOM 597 O PHE A 62 -4.005 -7.746 -7.347 1.00 1.01 O ATOM 598 CB PHE A 62 -2.554 -7.324 -4.453 1.00 0.78 C ATOM 599 CG PHE A 62 -1.338 -7.146 -3.592 1.00 0.80 C ATOM 600 CD1 PHE A 62 -0.913 -8.163 -2.756 1.00 0.97 C ATOM 601 CD2 PHE A 62 -0.615 -5.967 -3.631 1.00 0.80 C ATOM 602 CE1 PHE A 62 0.211 -8.008 -1.972 1.00 1.08 C ATOM 603 CE2 PHE A 62 0.512 -5.805 -2.850 1.00 0.91 C ATOM 604 CZ PHE A 62 0.895 -6.805 -1.980 1.00 1.03 C ATOM 0 H PHE A 62 -1.561 -6.552 -6.765 1.00 0.72 H new ATOM 0 HA PHE A 62 -1.888 -9.138 -5.392 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -2.910 -6.343 -4.767 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.346 -7.774 -3.855 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -1.468 -9.089 -2.717 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -0.936 -5.165 -4.279 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.556 -8.823 -1.354 1.00 1.08 H new ATOM 0 HE2 PHE A 62 1.093 -4.897 -2.920 1.00 0.91 H new ATOM 0 HZ PHE A 62 1.726 -6.649 -1.308 1.00 1.03 H new ATOM 614 N ASP A 63 -4.391 -9.417 -5.897 1.00 1.21 N ATOM 615 CA ASP A 63 -5.735 -9.683 -6.384 1.00 1.42 C ATOM 616 C ASP A 63 -6.709 -9.646 -5.215 1.00 1.36 C ATOM 617 O ASP A 63 -7.030 -10.676 -4.627 1.00 1.98 O ATOM 618 CB ASP A 63 -5.803 -11.039 -7.092 1.00 1.81 C ATOM 619 CG ASP A 63 -7.119 -11.256 -7.810 1.00 2.36 C ATOM 620 OD1 ASP A 63 -7.262 -10.805 -8.967 1.00 2.85 O ATOM 621 OD2 ASP A 63 -8.026 -11.879 -7.218 1.00 2.74 O ATOM 0 H ASP A 63 -4.078 -10.049 -5.161 1.00 1.21 H new ATOM 0 HA ASP A 63 -6.007 -8.916 -7.109 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -4.986 -11.111 -7.810 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -5.657 -11.834 -6.361 1.00 1.81 H new ATOM 626 N VAL A 64 -7.139 -8.443 -4.857 1.00 0.90 N ATOM 627 CA VAL A 64 -7.972 -8.249 -3.673 1.00 0.93 C ATOM 628 C VAL A 64 -9.326 -7.630 -4.011 1.00 0.86 C ATOM 629 O VAL A 64 -10.363 -8.056 -3.487 1.00 0.95 O ATOM 630 CB VAL A 64 -7.251 -7.372 -2.621 1.00 1.16 C ATOM 631 CG1 VAL A 64 -6.070 -8.116 -2.019 1.00 1.35 C ATOM 632 CG2 VAL A 64 -6.787 -6.056 -3.231 1.00 1.33 C ATOM 0 H VAL A 64 -6.926 -7.586 -5.368 1.00 0.90 H new ATOM 0 HA VAL A 64 -8.148 -9.241 -3.257 1.00 0.93 H new ATOM 0 HB VAL A 64 -7.965 -7.150 -1.828 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -5.578 -7.481 -1.282 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -6.422 -9.027 -1.536 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -5.362 -8.374 -2.807 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -6.284 -5.460 -2.470 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -6.096 -6.258 -4.049 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -7.649 -5.507 -3.611 1.00 1.33 H new ATOM 642 N LYS A 65 -9.306 -6.640 -4.903 1.00 0.88 N ATOM 643 CA LYS A 65 -10.500 -5.863 -5.243 1.00 0.94 C ATOM 644 C LYS A 65 -11.114 -5.243 -3.990 1.00 0.80 C ATOM 645 O LYS A 65 -10.440 -5.122 -2.975 1.00 0.74 O ATOM 646 CB LYS A 65 -11.512 -6.729 -5.996 1.00 1.18 C ATOM 647 CG LYS A 65 -11.233 -6.794 -7.490 1.00 1.54 C ATOM 648 CD LYS A 65 -11.310 -8.211 -8.029 1.00 1.58 C ATOM 649 CE LYS A 65 -10.257 -9.100 -7.394 1.00 1.75 C ATOM 650 NZ LYS A 65 -10.131 -10.397 -8.105 1.00 2.52 N ATOM 0 H LYS A 65 -8.467 -6.354 -5.408 1.00 0.88 H new ATOM 0 HA LYS A 65 -10.207 -5.048 -5.905 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -11.498 -7.738 -5.584 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -12.514 -6.332 -5.835 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -11.951 -6.167 -8.019 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -10.243 -6.385 -7.691 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -12.301 -8.622 -7.836 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -11.175 -8.199 -9.111 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -9.295 -8.587 -7.401 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -10.515 -9.281 -6.350 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -9.603 -11.068 -7.512 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -11.078 -10.779 -8.301 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -9.624 -10.254 -9.001 1.00 2.52 H new ATOM 664 N LYS A 66 -12.382 -4.854 -4.065 1.00 0.87 N ATOM 665 CA LYS A 66 -13.024 -4.111 -2.978 1.00 0.86 C ATOM 666 C LYS A 66 -12.903 -4.810 -1.610 1.00 0.77 C ATOM 667 O LYS A 66 -12.324 -4.238 -0.690 1.00 0.71 O ATOM 668 CB LYS A 66 -14.495 -3.844 -3.297 1.00 1.09 C ATOM 669 CG LYS A 66 -14.716 -2.923 -4.486 1.00 1.44 C ATOM 670 CD LYS A 66 -16.196 -2.627 -4.676 1.00 1.88 C ATOM 671 CE LYS A 66 -16.789 -1.967 -3.440 1.00 2.34 C ATOM 672 NZ LYS A 66 -18.264 -1.812 -3.530 1.00 2.94 N ATOM 0 H LYS A 66 -12.988 -5.039 -4.864 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.488 -3.165 -2.902 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.992 -4.795 -3.490 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -14.972 -3.408 -2.420 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -14.171 -1.991 -4.335 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -14.315 -3.385 -5.388 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -16.331 -1.976 -5.539 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -16.730 -3.553 -4.889 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -16.542 -2.562 -2.561 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -16.332 -0.987 -3.300 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -18.619 -1.358 -2.664 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -18.501 -1.222 -4.353 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -18.706 -2.748 -3.636 1.00 2.94 H new ATOM 686 N PRO A 67 -13.422 -6.055 -1.460 1.00 0.88 N ATOM 687 CA PRO A 67 -13.520 -6.730 -0.153 1.00 0.94 C ATOM 688 C PRO A 67 -12.210 -6.749 0.637 1.00 0.86 C ATOM 689 O PRO A 67 -12.153 -6.284 1.779 1.00 0.89 O ATOM 690 CB PRO A 67 -13.942 -8.165 -0.506 1.00 1.14 C ATOM 691 CG PRO A 67 -13.738 -8.292 -1.978 1.00 1.21 C ATOM 692 CD PRO A 67 -13.938 -6.918 -2.534 1.00 1.05 C ATOM 0 HA PRO A 67 -14.220 -6.203 0.495 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -13.342 -8.895 0.037 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -14.983 -8.345 -0.237 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -12.739 -8.664 -2.204 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -14.447 -8.997 -2.412 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -13.391 -6.775 -3.466 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -14.988 -6.716 -2.746 1.00 1.05 H new ATOM 700 N GLU A 68 -11.154 -7.261 0.026 1.00 0.82 N ATOM 701 CA GLU A 68 -9.901 -7.450 0.738 1.00 0.81 C ATOM 702 C GLU A 68 -9.084 -6.166 0.785 1.00 0.68 C ATOM 703 O GLU A 68 -8.042 -6.117 1.433 1.00 0.72 O ATOM 704 CB GLU A 68 -9.073 -8.559 0.091 1.00 0.91 C ATOM 705 CG GLU A 68 -9.779 -9.901 0.041 1.00 1.63 C ATOM 706 CD GLU A 68 -8.897 -10.995 -0.521 1.00 1.76 C ATOM 707 OE1 GLU A 68 -8.159 -11.633 0.262 1.00 1.77 O ATOM 708 OE2 GLU A 68 -8.939 -11.234 -1.747 1.00 2.38 O ATOM 0 H GLU A 68 -11.139 -7.551 -0.952 1.00 0.82 H new ATOM 0 HA GLU A 68 -10.152 -7.736 1.759 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -8.811 -8.259 -0.924 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -8.139 -8.671 0.642 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -10.101 -10.177 1.045 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -10.678 -9.813 -0.569 1.00 1.63 H new ATOM 715 N ILE A 69 -9.550 -5.123 0.106 1.00 0.65 N ATOM 716 CA ILE A 69 -8.761 -3.906 -0.005 1.00 0.63 C ATOM 717 C ILE A 69 -9.143 -2.867 1.054 1.00 0.58 C ATOM 718 O ILE A 69 -8.268 -2.252 1.664 1.00 0.61 O ATOM 719 CB ILE A 69 -8.832 -3.311 -1.437 1.00 0.72 C ATOM 720 CG1 ILE A 69 -7.488 -2.704 -1.825 1.00 0.76 C ATOM 721 CG2 ILE A 69 -9.938 -2.269 -1.577 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.379 -2.413 -3.304 1.00 0.95 C ATOM 0 H ILE A 69 -10.453 -5.096 -0.367 1.00 0.65 H new ATOM 0 HA ILE A 69 -7.725 -4.184 0.187 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.070 -4.131 -2.114 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -7.337 -1.780 -1.266 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -6.689 -3.386 -1.534 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -9.947 -1.883 -2.596 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -10.901 -2.728 -1.355 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -9.757 -1.450 -0.880 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.401 -1.983 -3.519 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.500 -3.339 -3.867 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.158 -1.708 -3.594 1.00 0.95 H new ATOM 734 N LEU A 70 -10.437 -2.685 1.309 1.00 0.60 N ATOM 735 CA LEU A 70 -10.845 -1.677 2.273 1.00 0.63 C ATOM 736 C LEU A 70 -10.671 -2.211 3.689 1.00 0.63 C ATOM 737 O LEU A 70 -10.328 -1.464 4.602 1.00 0.68 O ATOM 738 CB LEU A 70 -12.287 -1.157 2.011 1.00 0.77 C ATOM 739 CG LEU A 70 -13.484 -2.002 2.503 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.404 -3.433 2.010 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.600 -1.964 4.018 1.00 1.08 C ATOM 0 H LEU A 70 -11.198 -3.207 0.874 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.195 -0.810 2.154 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.370 -0.170 2.467 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.399 -1.022 0.935 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.384 -1.556 2.080 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.264 -3.993 2.378 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.404 -3.443 0.920 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.487 -3.894 2.377 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.451 -2.568 4.333 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.688 -2.362 4.463 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.744 -0.935 4.346 1.00 1.08 H new ATOM 753 N GLU A 71 -10.903 -3.515 3.862 1.00 0.64 N ATOM 754 CA GLU A 71 -10.769 -4.134 5.171 1.00 0.70 C ATOM 755 C GLU A 71 -9.296 -4.244 5.506 1.00 0.65 C ATOM 756 O GLU A 71 -8.897 -4.211 6.667 1.00 0.70 O ATOM 757 CB GLU A 71 -11.443 -5.508 5.189 1.00 0.85 C ATOM 758 CG GLU A 71 -12.157 -5.824 6.495 1.00 1.17 C ATOM 759 CD GLU A 71 -11.215 -6.071 7.658 1.00 1.22 C ATOM 760 OE1 GLU A 71 -10.790 -5.100 8.314 1.00 1.61 O ATOM 761 OE2 GLU A 71 -10.922 -7.248 7.936 1.00 1.66 O ATOM 0 H GLU A 71 -11.182 -4.152 3.116 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.265 -3.520 5.923 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -12.161 -5.561 4.371 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -10.690 -6.274 5.002 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -12.821 -4.997 6.746 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -12.784 -6.704 6.353 1.00 1.17 H new ATOM 768 N LEU A 72 -8.485 -4.322 4.463 1.00 0.62 N ATOM 769 CA LEU A 72 -7.049 -4.268 4.621 1.00 0.68 C ATOM 770 C LEU A 72 -6.681 -2.996 5.373 1.00 0.67 C ATOM 771 O LEU A 72 -5.872 -3.006 6.287 1.00 0.74 O ATOM 772 CB LEU A 72 -6.365 -4.318 3.244 1.00 0.74 C ATOM 773 CG LEU A 72 -4.830 -4.271 3.230 1.00 0.92 C ATOM 774 CD1 LEU A 72 -4.303 -4.946 1.974 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.328 -2.836 3.277 1.00 1.01 C ATOM 0 H LEU A 72 -8.802 -4.423 3.499 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.704 -5.128 5.195 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -6.681 -5.232 2.741 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -6.736 -3.482 2.650 1.00 0.74 H new ATOM 0 HG LEU A 72 -4.468 -4.797 4.113 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -3.214 -4.909 1.971 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -4.631 -5.985 1.955 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -4.686 -4.428 1.095 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.238 -2.831 3.266 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.702 -2.291 2.410 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.684 -2.356 4.189 1.00 1.01 H new ATOM 787 N MET A 73 -7.340 -1.905 5.026 1.00 0.70 N ATOM 788 CA MET A 73 -7.022 -0.620 5.619 1.00 0.82 C ATOM 789 C MET A 73 -7.825 -0.406 6.883 1.00 0.85 C ATOM 790 O MET A 73 -7.560 0.507 7.657 1.00 1.02 O ATOM 791 CB MET A 73 -7.275 0.509 4.631 1.00 0.96 C ATOM 792 CG MET A 73 -6.284 0.524 3.483 1.00 0.98 C ATOM 793 SD MET A 73 -6.401 2.023 2.503 1.00 1.29 S ATOM 794 CE MET A 73 -6.356 3.244 3.807 1.00 0.76 C ATOM 0 H MET A 73 -8.095 -1.883 4.340 1.00 0.70 H new ATOM 0 HA MET A 73 -5.963 -0.617 5.876 1.00 0.82 H new ATOM 0 HB2 MET A 73 -8.285 0.415 4.231 1.00 0.96 H new ATOM 0 HB3 MET A 73 -7.228 1.462 5.157 1.00 0.96 H new ATOM 0 HG2 MET A 73 -5.272 0.428 3.878 1.00 0.98 H new ATOM 0 HG3 MET A 73 -6.459 -0.341 2.843 1.00 0.98 H new ATOM 0 HE1 MET A 73 -5.715 4.073 3.507 1.00 0.76 H new ATOM 0 HE2 MET A 73 -7.364 3.614 3.994 1.00 0.76 H new ATOM 0 HE3 MET A 73 -5.961 2.791 4.716 1.00 0.76 H new ATOM 804 N ASN A 74 -8.797 -1.264 7.094 1.00 0.82 N ATOM 805 CA ASN A 74 -9.604 -1.202 8.288 1.00 0.94 C ATOM 806 C ASN A 74 -8.880 -1.881 9.448 1.00 0.92 C ATOM 807 O ASN A 74 -8.836 -1.345 10.554 1.00 1.00 O ATOM 808 CB ASN A 74 -10.974 -1.833 8.046 1.00 1.05 C ATOM 809 CG ASN A 74 -11.749 -2.015 9.329 1.00 1.26 C ATOM 810 OD1 ASN A 74 -12.434 -1.107 9.800 1.00 1.62 O ATOM 811 ND2 ASN A 74 -11.651 -3.202 9.883 1.00 1.88 N ATOM 0 H ASN A 74 -9.047 -2.015 6.451 1.00 0.82 H new ATOM 0 HA ASN A 74 -9.763 -0.156 8.551 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.546 -1.205 7.363 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.847 -2.800 7.559 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -12.157 -3.406 10.745 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -11.069 -3.920 9.451 1.00 1.88 H new ATOM 818 N GLU A 75 -8.298 -3.054 9.210 1.00 0.88 N ATOM 819 CA GLU A 75 -7.532 -3.713 10.260 1.00 0.95 C ATOM 820 C GLU A 75 -6.152 -3.075 10.448 1.00 0.85 C ATOM 821 O GLU A 75 -5.599 -3.110 11.548 1.00 0.90 O ATOM 822 CB GLU A 75 -7.394 -5.216 9.998 1.00 1.07 C ATOM 823 CG GLU A 75 -6.629 -5.572 8.738 1.00 1.66 C ATOM 824 CD GLU A 75 -6.160 -7.010 8.750 1.00 2.20 C ATOM 825 OE1 GLU A 75 -6.921 -7.886 8.289 1.00 2.73 O ATOM 826 OE2 GLU A 75 -5.027 -7.276 9.195 1.00 2.59 O ATOM 0 H GLU A 75 -8.340 -3.556 8.323 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.092 -3.578 11.185 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -6.895 -5.675 10.851 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -8.391 -5.653 9.938 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -7.264 -5.405 7.868 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -5.769 -4.910 8.637 1.00 1.66 H new ATOM 833 N TYR A 76 -5.586 -2.489 9.393 1.00 0.80 N ATOM 834 CA TYR A 76 -4.272 -1.850 9.504 1.00 0.80 C ATOM 835 C TYR A 76 -4.389 -0.400 9.957 1.00 0.84 C ATOM 836 O TYR A 76 -3.897 -0.043 11.025 1.00 1.09 O ATOM 837 CB TYR A 76 -3.490 -1.928 8.187 1.00 0.81 C ATOM 838 CG TYR A 76 -2.932 -3.305 7.893 1.00 0.80 C ATOM 839 CD1 TYR A 76 -2.007 -3.898 8.743 1.00 1.28 C ATOM 840 CD2 TYR A 76 -3.337 -4.015 6.772 1.00 1.22 C ATOM 841 CE1 TYR A 76 -1.502 -5.157 8.480 1.00 1.65 C ATOM 842 CE2 TYR A 76 -2.841 -5.273 6.504 1.00 1.44 C ATOM 843 CZ TYR A 76 -1.922 -5.841 7.359 1.00 1.51 C ATOM 844 OH TYR A 76 -1.423 -7.098 7.098 1.00 1.98 O ATOM 0 H TYR A 76 -6.007 -2.443 8.465 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.720 -2.404 10.263 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.143 -1.628 7.368 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.669 -1.212 8.219 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -1.677 -3.366 9.623 1.00 1.28 H new ATOM 0 HD2 TYR A 76 -4.055 -3.574 6.096 1.00 1.22 H new ATOM 0 HE1 TYR A 76 -0.782 -5.603 9.150 1.00 1.65 H new ATOM 0 HE2 TYR A 76 -3.171 -5.811 5.628 1.00 1.44 H new ATOM 0 HH TYR A 76 -0.932 -7.085 6.250 1.00 1.98 H new ATOM 854 N ASP A 77 -5.045 0.436 9.157 1.00 0.72 N ATOM 855 CA ASP A 77 -5.195 1.848 9.502 1.00 0.83 C ATOM 856 C ASP A 77 -6.210 2.016 10.634 1.00 1.13 C ATOM 857 O ASP A 77 -5.840 1.979 11.810 1.00 1.71 O ATOM 858 CB ASP A 77 -5.594 2.682 8.273 1.00 0.91 C ATOM 859 CG ASP A 77 -6.087 4.082 8.620 1.00 1.10 C ATOM 860 OD1 ASP A 77 -5.545 4.675 9.572 1.00 1.44 O ATOM 861 OD2 ASP A 77 -6.995 4.600 7.932 1.00 1.63 O ATOM 0 H ASP A 77 -5.478 0.165 8.274 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.230 2.218 9.849 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -4.736 2.763 7.605 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -6.376 2.156 7.725 1.00 0.91 H new ATOM 866 N ARG A 78 -7.486 2.145 10.262 1.00 1.55 N ATOM 867 CA ARG A 78 -8.599 2.350 11.193 1.00 2.00 C ATOM 868 C ARG A 78 -8.500 3.686 11.947 1.00 1.95 C ATOM 869 O ARG A 78 -9.482 4.428 12.018 1.00 2.43 O ATOM 870 CB ARG A 78 -8.687 1.179 12.171 1.00 2.82 C ATOM 871 CG ARG A 78 -10.051 1.009 12.833 1.00 3.44 C ATOM 872 CD ARG A 78 -10.345 2.086 13.865 1.00 3.60 C ATOM 873 NE ARG A 78 -11.778 2.334 13.998 1.00 3.94 N ATOM 874 CZ ARG A 78 -12.342 2.915 15.060 1.00 4.74 C ATOM 875 NH1 ARG A 78 -11.612 3.222 16.128 1.00 5.29 N ATOM 876 NH2 ARG A 78 -13.643 3.171 15.060 1.00 5.31 N ATOM 0 H ARG A 78 -7.780 2.109 9.286 1.00 1.55 H new ATOM 0 HA ARG A 78 -9.514 2.394 10.602 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -8.437 0.260 11.641 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -7.934 1.313 12.948 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -10.826 1.026 12.067 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -10.098 0.031 13.312 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -9.937 1.785 14.830 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -9.841 3.010 13.580 1.00 3.60 H new ATOM 0 HE ARG A 78 -12.386 2.045 13.232 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -10.614 3.014 16.140 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -12.050 3.666 16.935 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -14.211 2.924 14.250 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -14.075 3.615 15.870 1.00 5.31 H new ATOM 890 N GLU A 79 -7.336 3.982 12.516 1.00 2.29 N ATOM 891 CA GLU A 79 -7.153 5.179 13.328 1.00 2.94 C ATOM 892 C GLU A 79 -7.449 6.444 12.528 1.00 3.08 C ATOM 893 O GLU A 79 -8.048 7.388 13.045 1.00 3.90 O ATOM 894 CB GLU A 79 -5.738 5.229 13.914 1.00 3.83 C ATOM 895 CG GLU A 79 -4.627 5.245 12.875 1.00 4.30 C ATOM 896 CD GLU A 79 -3.252 5.313 13.503 1.00 5.26 C ATOM 897 OE1 GLU A 79 -2.875 6.396 14.012 1.00 5.65 O ATOM 898 OE2 GLU A 79 -2.546 4.282 13.511 1.00 5.89 O ATOM 0 H GLU A 79 -6.500 3.404 12.428 1.00 2.29 H new ATOM 0 HA GLU A 79 -7.865 5.131 14.152 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -5.648 6.118 14.538 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -5.597 4.366 14.565 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -4.698 4.350 12.257 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -4.764 6.100 12.213 1.00 4.30 H new ATOM 905 N GLY A 80 -7.038 6.463 11.270 1.00 2.54 N ATOM 906 CA GLY A 80 -7.389 7.564 10.402 1.00 3.03 C ATOM 907 C GLY A 80 -8.650 7.256 9.633 1.00 2.53 C ATOM 908 O GLY A 80 -9.437 8.153 9.316 1.00 3.03 O ATOM 0 H GLY A 80 -6.469 5.737 10.836 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -7.530 8.469 10.993 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -6.572 7.761 9.707 1.00 3.03 H new ATOM 912 N ASN A 81 -8.827 5.968 9.342 1.00 1.95 N ATOM 913 CA ASN A 81 -10.000 5.460 8.639 1.00 2.28 C ATOM 914 C ASN A 81 -10.101 6.134 7.278 1.00 1.77 C ATOM 915 O ASN A 81 -11.163 6.612 6.869 1.00 2.29 O ATOM 916 CB ASN A 81 -11.274 5.681 9.466 1.00 3.16 C ATOM 917 CG ASN A 81 -12.440 4.816 9.005 1.00 4.17 C ATOM 918 OD1 ASN A 81 -12.583 3.669 9.436 1.00 4.83 O ATOM 919 ND2 ASN A 81 -13.290 5.359 8.149 1.00 4.72 N ATOM 0 H ASN A 81 -8.154 5.243 9.590 1.00 1.95 H new ATOM 0 HA ASN A 81 -9.894 4.385 8.494 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -11.062 5.467 10.514 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -11.562 6.731 9.407 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -14.096 4.826 7.824 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -13.139 6.311 7.814 1.00 4.72 H new ATOM 926 N GLY A 82 -8.975 6.186 6.584 1.00 1.33 N ATOM 927 CA GLY A 82 -8.932 6.851 5.305 1.00 1.30 C ATOM 928 C GLY A 82 -7.618 6.649 4.590 1.00 1.00 C ATOM 929 O GLY A 82 -7.590 6.092 3.496 1.00 1.04 O ATOM 0 H GLY A 82 -8.090 5.778 6.886 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -9.743 6.479 4.679 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -9.103 7.918 5.448 1.00 1.30 H new ATOM 933 N TYR A 83 -6.527 7.091 5.208 1.00 0.83 N ATOM 934 CA TYR A 83 -5.213 7.025 4.576 1.00 0.60 C ATOM 935 C TYR A 83 -4.248 6.187 5.399 1.00 0.51 C ATOM 936 O TYR A 83 -4.493 5.896 6.566 1.00 0.62 O ATOM 937 CB TYR A 83 -4.607 8.419 4.400 1.00 0.66 C ATOM 938 CG TYR A 83 -5.485 9.409 3.663 1.00 0.95 C ATOM 939 CD1 TYR A 83 -6.567 10.015 4.290 1.00 1.22 C ATOM 940 CD2 TYR A 83 -5.225 9.741 2.342 1.00 1.52 C ATOM 941 CE1 TYR A 83 -7.366 10.921 3.620 1.00 1.81 C ATOM 942 CE2 TYR A 83 -6.019 10.649 1.664 1.00 2.23 C ATOM 943 CZ TYR A 83 -7.089 11.234 2.307 1.00 2.34 C ATOM 944 OH TYR A 83 -7.884 12.140 1.638 1.00 3.05 O ATOM 0 H TYR A 83 -6.526 7.498 6.143 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.361 6.565 3.599 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -4.375 8.825 5.385 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -3.663 8.324 3.864 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -6.787 9.773 5.319 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -4.389 9.283 1.834 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -8.204 11.382 4.123 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -5.802 10.898 0.636 1.00 2.23 H new ATOM 0 HH TYR A 83 -8.248 12.789 2.276 1.00 3.05 H new ATOM 954 N ILE A 84 -3.144 5.824 4.779 1.00 0.42 N ATOM 955 CA ILE A 84 -2.093 5.053 5.428 1.00 0.41 C ATOM 956 C ILE A 84 -0.747 5.732 5.227 1.00 0.38 C ATOM 957 O ILE A 84 -0.617 6.633 4.392 1.00 0.42 O ATOM 958 CB ILE A 84 -2.024 3.619 4.873 1.00 0.51 C ATOM 959 CG1 ILE A 84 -1.975 3.652 3.342 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.201 2.794 5.370 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.520 2.405 2.695 1.00 0.72 C ATOM 0 H ILE A 84 -2.946 6.055 3.805 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.329 5.003 6.491 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.112 3.143 5.234 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -2.541 4.513 2.987 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -0.943 3.796 3.023 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.133 1.784 4.966 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.182 2.752 6.459 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.133 3.255 5.041 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.454 2.499 1.611 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.939 1.542 3.021 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.562 2.271 2.984 1.00 0.72 H new ATOM 973 N GLY A 85 0.254 5.296 5.973 1.00 0.40 N ATOM 974 CA GLY A 85 1.558 5.905 5.879 1.00 0.42 C ATOM 975 C GLY A 85 2.504 5.066 5.057 1.00 0.37 C ATOM 976 O GLY A 85 2.216 3.906 4.756 1.00 0.37 O ATOM 0 H GLY A 85 0.185 4.530 6.643 1.00 0.40 H new ATOM 0 HA2 GLY A 85 1.467 6.895 5.432 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.969 6.043 6.879 1.00 0.42 H new ATOM 980 N PHE A 86 3.628 5.657 4.681 1.00 0.38 N ATOM 981 CA PHE A 86 4.613 4.988 3.857 1.00 0.35 C ATOM 982 C PHE A 86 5.132 3.731 4.551 1.00 0.40 C ATOM 983 O PHE A 86 5.434 2.729 3.902 1.00 0.43 O ATOM 984 CB PHE A 86 5.761 5.952 3.567 1.00 0.39 C ATOM 985 CG PHE A 86 6.863 5.348 2.755 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.660 5.034 1.424 1.00 0.48 C ATOM 987 CD2 PHE A 86 8.098 5.094 3.320 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.667 4.479 0.672 1.00 0.58 C ATOM 989 CE2 PHE A 86 9.114 4.538 2.571 1.00 0.71 C ATOM 990 CZ PHE A 86 8.898 4.229 1.243 1.00 0.65 C ATOM 0 H PHE A 86 3.879 6.611 4.940 1.00 0.38 H new ATOM 0 HA PHE A 86 4.150 4.684 2.918 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.369 6.822 3.041 1.00 0.39 H new ATOM 0 HB3 PHE A 86 6.171 6.309 4.512 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.699 5.227 0.970 1.00 0.48 H new ATOM 0 HD2 PHE A 86 8.270 5.333 4.359 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.495 4.238 -0.367 1.00 0.58 H new ATOM 0 HE2 PHE A 86 10.076 4.345 3.022 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.690 3.793 0.653 1.00 0.65 H new ATOM 1000 N ASP A 87 5.204 3.793 5.873 1.00 0.47 N ATOM 1001 CA ASP A 87 5.650 2.669 6.685 1.00 0.57 C ATOM 1002 C ASP A 87 4.719 1.473 6.508 1.00 0.56 C ATOM 1003 O ASP A 87 5.164 0.326 6.473 1.00 0.68 O ATOM 1004 CB ASP A 87 5.700 3.077 8.159 1.00 0.71 C ATOM 1005 CG ASP A 87 6.573 4.293 8.398 1.00 1.38 C ATOM 1006 OD1 ASP A 87 6.123 5.424 8.114 1.00 2.13 O ATOM 1007 OD2 ASP A 87 7.721 4.124 8.869 1.00 1.82 O ATOM 0 H ASP A 87 4.955 4.622 6.412 1.00 0.47 H new ATOM 0 HA ASP A 87 6.649 2.381 6.357 1.00 0.57 H new ATOM 0 HB2 ASP A 87 4.689 3.286 8.509 1.00 0.71 H new ATOM 0 HB3 ASP A 87 6.076 2.242 8.751 1.00 0.71 H new ATOM 1012 N ASP A 88 3.428 1.755 6.375 1.00 0.52 N ATOM 1013 CA ASP A 88 2.424 0.708 6.206 1.00 0.58 C ATOM 1014 C ASP A 88 2.482 0.150 4.798 1.00 0.59 C ATOM 1015 O ASP A 88 2.202 -1.021 4.569 1.00 0.80 O ATOM 1016 CB ASP A 88 1.015 1.247 6.462 1.00 0.64 C ATOM 1017 CG ASP A 88 0.870 1.907 7.814 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.716 1.187 8.825 1.00 1.21 O ATOM 1019 OD2 ASP A 88 0.907 3.155 7.869 1.00 2.13 O ATOM 0 H ASP A 88 3.050 2.702 6.381 1.00 0.52 H new ATOM 0 HA ASP A 88 2.643 -0.077 6.930 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.761 1.967 5.684 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.300 0.428 6.385 1.00 0.64 H new ATOM 1024 N PHE A 89 2.894 0.994 3.863 1.00 0.45 N ATOM 1025 CA PHE A 89 2.896 0.649 2.456 1.00 0.45 C ATOM 1026 C PHE A 89 4.115 -0.207 2.180 1.00 0.45 C ATOM 1027 O PHE A 89 4.078 -1.179 1.424 1.00 0.46 O ATOM 1028 CB PHE A 89 2.917 1.943 1.636 1.00 0.44 C ATOM 1029 CG PHE A 89 3.075 1.744 0.164 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.997 1.388 -0.625 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.307 1.922 -0.429 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.149 1.216 -1.985 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.468 1.754 -1.782 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.388 1.397 -2.568 1.00 0.56 C ATOM 0 H PHE A 89 3.235 1.935 4.062 1.00 0.45 H new ATOM 0 HA PHE A 89 2.005 0.085 2.179 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.991 2.488 1.818 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.733 2.571 1.994 1.00 0.44 H new ATOM 0 HD1 PHE A 89 1.027 1.243 -0.172 1.00 0.55 H new ATOM 0 HD2 PHE A 89 5.156 2.197 0.179 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.300 0.940 -2.593 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.439 1.901 -2.233 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.513 1.260 -3.632 1.00 0.56 H new ATOM 1044 N LEU A 90 5.186 0.184 2.839 1.00 0.45 N ATOM 1045 CA LEU A 90 6.422 -0.564 2.884 1.00 0.44 C ATOM 1046 C LEU A 90 6.155 -1.994 3.312 1.00 0.43 C ATOM 1047 O LEU A 90 6.512 -2.940 2.622 1.00 0.46 O ATOM 1048 CB LEU A 90 7.293 0.078 3.939 1.00 0.46 C ATOM 1049 CG LEU A 90 8.804 -0.009 3.759 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.255 -1.408 3.392 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.285 0.999 2.729 1.00 1.14 C ATOM 0 H LEU A 90 5.220 1.053 3.371 1.00 0.45 H new ATOM 0 HA LEU A 90 6.893 -0.563 1.901 1.00 0.44 H new ATOM 0 HB2 LEU A 90 7.023 1.132 4.001 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.043 -0.372 4.900 1.00 0.46 H new ATOM 0 HG LEU A 90 9.256 0.234 4.721 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.339 -1.422 3.274 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.967 -2.102 4.182 1.00 1.41 H new ATOM 0 HD13 LEU A 90 8.784 -1.708 2.456 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.366 0.918 2.618 1.00 1.14 H new ATOM 0 HD22 LEU A 90 8.806 0.797 1.771 1.00 1.14 H new ATOM 0 HD23 LEU A 90 9.029 2.006 3.058 1.00 1.14 H new ATOM 1063 N ASP A 91 5.505 -2.117 4.461 1.00 0.45 N ATOM 1064 CA ASP A 91 5.316 -3.396 5.134 1.00 0.50 C ATOM 1065 C ASP A 91 4.405 -4.318 4.347 1.00 0.52 C ATOM 1066 O ASP A 91 4.210 -5.466 4.708 1.00 0.59 O ATOM 1067 CB ASP A 91 4.760 -3.144 6.524 1.00 0.56 C ATOM 1068 CG ASP A 91 4.784 -4.365 7.418 1.00 1.14 C ATOM 1069 OD1 ASP A 91 5.892 -4.830 7.764 1.00 1.85 O ATOM 1070 OD2 ASP A 91 3.700 -4.849 7.801 1.00 1.84 O ATOM 0 H ASP A 91 5.091 -1.327 4.956 1.00 0.45 H new ATOM 0 HA ASP A 91 6.281 -3.898 5.209 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.334 -2.347 6.997 1.00 0.56 H new ATOM 0 HB3 ASP A 91 3.733 -2.789 6.436 1.00 0.56 H new ATOM 1075 N ILE A 92 3.860 -3.787 3.277 1.00 0.51 N ATOM 1076 CA ILE A 92 3.040 -4.535 2.346 1.00 0.55 C ATOM 1077 C ILE A 92 3.870 -5.009 1.177 1.00 0.53 C ATOM 1078 O ILE A 92 3.751 -6.145 0.714 1.00 0.60 O ATOM 1079 CB ILE A 92 1.913 -3.634 1.872 1.00 0.58 C ATOM 1080 CG1 ILE A 92 0.992 -3.413 3.046 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.185 -4.232 0.677 1.00 0.62 C ATOM 1082 CD1 ILE A 92 -0.071 -2.365 2.813 1.00 1.30 C ATOM 0 H ILE A 92 3.975 -2.806 3.023 1.00 0.51 H new ATOM 0 HA ILE A 92 2.626 -5.416 2.837 1.00 0.55 H new ATOM 0 HB ILE A 92 2.308 -2.679 1.525 1.00 0.58 H new ATOM 0 HG12 ILE A 92 0.507 -4.357 3.295 1.00 0.65 H new ATOM 0 HG13 ILE A 92 1.588 -3.123 3.911 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.385 -3.560 0.365 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.887 -4.368 -0.146 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.761 -5.197 0.955 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.689 -2.269 3.706 1.00 1.30 H new ATOM 0 HD12 ILE A 92 0.403 -1.408 2.595 1.00 1.30 H new ATOM 0 HD13 ILE A 92 -0.695 -2.661 1.970 1.00 1.30 H new ATOM 1094 N MET A 93 4.728 -4.134 0.716 1.00 0.47 N ATOM 1095 CA MET A 93 5.682 -4.491 -0.296 1.00 0.48 C ATOM 1096 C MET A 93 6.720 -5.417 0.310 1.00 0.49 C ATOM 1097 O MET A 93 7.379 -6.173 -0.393 1.00 0.55 O ATOM 1098 CB MET A 93 6.297 -3.240 -0.884 1.00 0.50 C ATOM 1099 CG MET A 93 5.242 -2.338 -1.499 1.00 0.61 C ATOM 1100 SD MET A 93 5.958 -1.028 -2.498 1.00 0.57 S ATOM 1101 CE MET A 93 6.771 -2.009 -3.752 1.00 0.63 C ATOM 0 H MET A 93 4.783 -3.165 1.029 1.00 0.47 H new ATOM 0 HA MET A 93 5.195 -5.023 -1.114 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.833 -2.697 -0.106 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.029 -3.515 -1.643 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.571 -2.936 -2.116 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.638 -1.897 -0.706 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.832 -1.438 -4.678 1.00 0.63 H new ATOM 0 HE2 MET A 93 7.776 -2.266 -3.418 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.201 -2.922 -3.926 1.00 0.63 H new ATOM 1111 N THR A 94 6.852 -5.365 1.634 1.00 0.48 N ATOM 1112 CA THR A 94 7.597 -6.389 2.343 1.00 0.54 C ATOM 1113 C THR A 94 6.682 -7.541 2.778 1.00 0.61 C ATOM 1114 O THR A 94 7.131 -8.679 2.915 1.00 0.74 O ATOM 1115 CB THR A 94 8.324 -5.816 3.570 1.00 0.59 C ATOM 1116 OG1 THR A 94 7.394 -5.184 4.443 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.386 -4.821 3.137 1.00 0.60 C ATOM 0 H THR A 94 6.457 -4.634 2.226 1.00 0.48 H new ATOM 0 HA THR A 94 8.343 -6.773 1.648 1.00 0.54 H new ATOM 0 HB THR A 94 8.806 -6.637 4.101 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.848 -4.923 5.271 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.892 -4.424 4.017 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.112 -5.320 2.495 1.00 0.60 H new ATOM 0 HG23 THR A 94 8.917 -4.004 2.588 1.00 0.60 H new ATOM 1125 N GLU A 95 5.396 -7.242 2.974 1.00 0.58 N ATOM 1126 CA GLU A 95 4.418 -8.237 3.430 1.00 0.68 C ATOM 1127 C GLU A 95 4.484 -9.500 2.596 1.00 0.71 C ATOM 1128 O GLU A 95 4.802 -10.585 3.090 1.00 0.79 O ATOM 1129 CB GLU A 95 2.996 -7.687 3.354 1.00 0.72 C ATOM 1130 CG GLU A 95 1.940 -8.674 3.825 1.00 0.92 C ATOM 1131 CD GLU A 95 0.547 -8.078 3.858 1.00 1.32 C ATOM 1132 OE1 GLU A 95 -0.040 -7.873 2.780 1.00 2.09 O ATOM 1133 OE2 GLU A 95 0.025 -7.844 4.971 1.00 1.67 O ATOM 0 H GLU A 95 5.004 -6.313 2.823 1.00 0.58 H new ATOM 0 HA GLU A 95 4.670 -8.469 4.465 1.00 0.68 H new ATOM 0 HB2 GLU A 95 2.932 -6.782 3.958 1.00 0.72 H new ATOM 0 HB3 GLU A 95 2.780 -7.399 2.325 1.00 0.72 H new ATOM 0 HG2 GLU A 95 1.942 -9.542 3.166 1.00 0.92 H new ATOM 0 HG3 GLU A 95 2.201 -9.029 4.822 1.00 0.92 H new ATOM 1140 N LYS A 96 4.209 -9.338 1.318 1.00 0.68 N ATOM 1141 CA LYS A 96 4.068 -10.468 0.434 1.00 0.75 C ATOM 1142 C LYS A 96 5.420 -11.059 0.012 1.00 0.77 C ATOM 1143 O LYS A 96 5.454 -12.022 -0.736 1.00 0.90 O ATOM 1144 CB LYS A 96 3.218 -10.093 -0.788 1.00 0.78 C ATOM 1145 CG LYS A 96 3.680 -8.840 -1.504 1.00 0.75 C ATOM 1146 CD LYS A 96 4.998 -9.065 -2.211 1.00 0.89 C ATOM 1147 CE LYS A 96 5.777 -7.783 -2.331 1.00 0.80 C ATOM 1148 NZ LYS A 96 5.194 -6.871 -3.349 1.00 1.16 N ATOM 0 H LYS A 96 4.079 -8.430 0.871 1.00 0.68 H new ATOM 0 HA LYS A 96 3.551 -11.250 0.991 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.227 -10.925 -1.492 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.185 -9.956 -0.470 1.00 0.78 H new ATOM 0 HG2 LYS A 96 2.925 -8.533 -2.227 1.00 0.75 H new ATOM 0 HG3 LYS A 96 3.784 -8.026 -0.787 1.00 0.75 H new ATOM 0 HD2 LYS A 96 5.586 -9.801 -1.663 1.00 0.89 H new ATOM 0 HD3 LYS A 96 4.816 -9.477 -3.203 1.00 0.89 H new ATOM 0 HE2 LYS A 96 5.799 -7.280 -1.364 1.00 0.80 H new ATOM 0 HE3 LYS A 96 6.810 -8.010 -2.596 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 5.760 -6.000 -3.400 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 5.196 -7.340 -4.277 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 4.217 -6.633 -3.083 1.00 1.16 H new ATOM 1162 N ILE A 97 6.537 -10.456 0.422 1.00 0.72 N ATOM 1163 CA ILE A 97 7.840 -11.066 0.151 1.00 0.78 C ATOM 1164 C ILE A 97 8.355 -11.846 1.355 1.00 0.86 C ATOM 1165 O ILE A 97 9.075 -12.832 1.198 1.00 0.97 O ATOM 1166 CB ILE A 97 8.916 -10.060 -0.344 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.056 -8.845 0.573 1.00 0.73 C ATOM 1168 CG2 ILE A 97 8.617 -9.619 -1.765 1.00 0.90 C ATOM 1169 CD1 ILE A 97 10.064 -9.032 1.686 1.00 0.79 C ATOM 0 H ILE A 97 6.569 -9.571 0.929 1.00 0.72 H new ATOM 0 HA ILE A 97 7.664 -11.759 -0.672 1.00 0.78 H new ATOM 0 HB ILE A 97 9.871 -10.584 -0.323 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.346 -7.981 -0.026 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.084 -8.618 1.010 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.380 -8.915 -2.096 1.00 0.90 H new ATOM 0 HG22 ILE A 97 8.616 -10.488 -2.423 1.00 0.90 H new ATOM 0 HG23 ILE A 97 7.640 -9.137 -1.798 1.00 0.90 H new ATOM 0 HD11 ILE A 97 10.107 -8.128 2.294 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.765 -9.875 2.310 1.00 0.79 H new ATOM 0 HD13 ILE A 97 11.047 -9.228 1.258 1.00 0.79 H new ATOM 1181 N LYS A 98 7.978 -11.413 2.556 1.00 0.93 N ATOM 1182 CA LYS A 98 8.424 -12.085 3.773 1.00 1.13 C ATOM 1183 C LYS A 98 7.647 -13.384 3.971 1.00 1.19 C ATOM 1184 O LYS A 98 8.223 -14.426 4.282 1.00 1.39 O ATOM 1185 CB LYS A 98 8.263 -11.169 5.001 1.00 1.33 C ATOM 1186 CG LYS A 98 6.829 -11.023 5.488 1.00 1.54 C ATOM 1187 CD LYS A 98 6.679 -9.936 6.535 1.00 1.29 C ATOM 1188 CE LYS A 98 6.921 -8.566 5.934 1.00 1.14 C ATOM 1189 NZ LYS A 98 6.436 -7.474 6.819 1.00 1.56 N ATOM 0 H LYS A 98 7.371 -10.608 2.712 1.00 0.93 H new ATOM 0 HA LYS A 98 9.483 -12.320 3.665 1.00 1.13 H new ATOM 0 HB2 LYS A 98 8.873 -11.561 5.815 1.00 1.33 H new ATOM 0 HB3 LYS A 98 8.654 -10.181 4.757 1.00 1.33 H new ATOM 0 HG2 LYS A 98 6.182 -10.798 4.640 1.00 1.54 H new ATOM 0 HG3 LYS A 98 6.491 -11.972 5.904 1.00 1.54 H new ATOM 0 HD2 LYS A 98 5.679 -9.977 6.966 1.00 1.29 H new ATOM 0 HD3 LYS A 98 7.383 -10.110 7.348 1.00 1.29 H new ATOM 0 HE2 LYS A 98 7.987 -8.435 5.748 1.00 1.14 H new ATOM 0 HE3 LYS A 98 6.419 -8.500 4.969 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 6.606 -6.555 6.362 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 5.417 -7.592 6.990 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 6.945 -7.509 7.725 1.00 1.56 H new ATOM 1203 N ASN A 99 6.334 -13.317 3.770 1.00 1.11 N ATOM 1204 CA ASN A 99 5.485 -14.488 3.909 1.00 1.24 C ATOM 1205 C ASN A 99 5.247 -15.109 2.546 1.00 1.27 C ATOM 1206 O ASN A 99 4.939 -16.295 2.421 1.00 1.57 O ATOM 1207 CB ASN A 99 4.158 -14.108 4.583 1.00 1.30 C ATOM 1208 CG ASN A 99 3.256 -15.304 4.843 1.00 1.53 C ATOM 1209 OD1 ASN A 99 3.454 -16.048 5.803 1.00 1.97 O ATOM 1210 ND2 ASN A 99 2.235 -15.468 4.017 1.00 1.86 N ATOM 0 H ASN A 99 5.839 -12.464 3.511 1.00 1.11 H new ATOM 0 HA ASN A 99 5.983 -15.222 4.543 1.00 1.24 H new ATOM 0 HB2 ASN A 99 4.368 -13.607 5.528 1.00 1.30 H new ATOM 0 HB3 ASN A 99 3.630 -13.392 3.953 1.00 1.30 H new ATOM 0 HD21 ASN A 99 1.577 -16.233 4.165 1.00 1.86 H new ATOM 0 HD22 ASN A 99 2.106 -14.829 3.232 1.00 1.86 H new ATOM 1217 N ARG A 100 5.444 -14.264 1.544 1.00 1.20 N ATOM 1218 CA ARG A 100 5.274 -14.584 0.129 1.00 1.28 C ATOM 1219 C ARG A 100 4.117 -15.520 -0.147 1.00 1.61 C ATOM 1220 O ARG A 100 4.280 -16.719 -0.386 1.00 1.75 O ATOM 1221 CB ARG A 100 6.584 -15.032 -0.535 1.00 1.26 C ATOM 1222 CG ARG A 100 7.487 -15.909 0.311 1.00 1.58 C ATOM 1223 CD ARG A 100 8.894 -15.914 -0.259 1.00 1.70 C ATOM 1224 NE ARG A 100 9.838 -16.662 0.567 1.00 2.35 N ATOM 1225 CZ ARG A 100 11.026 -16.190 0.949 1.00 2.88 C ATOM 1226 NH1 ARG A 100 11.363 -14.929 0.691 1.00 2.86 N ATOM 1227 NH2 ARG A 100 11.865 -16.968 1.616 1.00 3.81 N ATOM 0 H ARG A 100 5.738 -13.299 1.698 1.00 1.20 H new ATOM 0 HA ARG A 100 4.996 -13.646 -0.351 1.00 1.28 H new ATOM 0 HB2 ARG A 100 6.339 -15.571 -1.450 1.00 1.26 H new ATOM 0 HB3 ARG A 100 7.143 -14.143 -0.828 1.00 1.26 H new ATOM 0 HG2 ARG A 100 7.504 -15.543 1.338 1.00 1.58 H new ATOM 0 HG3 ARG A 100 7.095 -16.926 0.341 1.00 1.58 H new ATOM 0 HD2 ARG A 100 8.874 -16.345 -1.260 1.00 1.70 H new ATOM 0 HD3 ARG A 100 9.243 -14.886 -0.361 1.00 1.70 H new ATOM 0 HE ARG A 100 9.574 -17.600 0.869 1.00 2.35 H new ATOM 0 HH11 ARG A 100 10.712 -14.318 0.199 1.00 2.86 H new ATOM 0 HH12 ARG A 100 12.273 -14.574 0.986 1.00 2.86 H new ATOM 0 HH21 ARG A 100 11.603 -17.928 1.838 1.00 3.81 H new ATOM 0 HH22 ARG A 100 12.773 -16.607 1.908 1.00 3.81 H new ATOM 1241 N ASP A 101 2.940 -14.931 -0.056 1.00 2.03 N ATOM 1242 CA ASP A 101 1.700 -15.588 -0.438 1.00 2.53 C ATOM 1243 C ASP A 101 1.598 -15.657 -1.956 1.00 2.92 C ATOM 1244 O ASP A 101 1.335 -14.606 -2.581 1.00 3.13 O ATOM 1245 CB ASP A 101 0.504 -14.823 0.135 1.00 3.31 C ATOM 1246 CG ASP A 101 -0.824 -15.371 -0.345 1.00 3.89 C ATOM 1247 OD1 ASP A 101 -1.260 -16.418 0.176 1.00 4.34 O ATOM 1248 OD2 ASP A 101 -1.455 -14.740 -1.224 1.00 4.02 O ATOM 1249 OXT ASP A 101 1.802 -16.750 -2.522 1.00 3.41 O ATOM 0 H ASP A 101 2.814 -13.978 0.286 1.00 2.03 H new ATOM 0 HA ASP A 101 1.695 -16.601 -0.036 1.00 2.53 H new ATOM 0 HB2 ASP A 101 0.538 -14.866 1.224 1.00 3.31 H new ATOM 0 HB3 ASP A 101 0.582 -13.772 -0.145 1.00 3.31 H new TER 1254 ASP A 101