USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 725 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 82 HIS :FLIP no HD1:sc= -1.48 F(o=-5.5!,f=-4.2) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.68! K(o=-4.2!,f=-5.1) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.0163 X(o=-4.2,f=-4.6) USER MOD Set 2.1: A 45 THR OG1 : rot 100:sc= 0.227 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.22 X(o=0.0066,f=0.39) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -7.08! C(o=-7.1!,f=-15!) USER MOD Single : A 23 THR OG1 : rot -33:sc= -1.11 USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= 0.781 (180deg=0.0164) USER MOD Single : A 30 GLN : amide:sc= -1.41 K(o=-1.4,f=-3.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0392 USER MOD Single : A 40 THR OG1 : rot 20:sc= 0.814 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -131:sc= -3.26! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.58 F(o=-2.8,f=-1.6) USER MOD Single : A 67 GLN : amide:sc= -5.23! C(o=-5.2!,f=-6.8!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -70:sc= 1.59 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 75 SER OG : rot 180:sc= 0.00283 USER MOD Single : A 76 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.387 USER MOD Single : A 86 HIS : no HD1:sc= -0.536 X(o=-0.54,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.368 5.361 -6.918 1.00 0.30 N ATOM 60 CA LEU A 6 -11.461 4.569 -7.727 1.00 0.23 C ATOM 61 C LEU A 6 -11.224 3.198 -7.097 1.00 0.22 C ATOM 62 O LEU A 6 -11.624 2.171 -7.646 1.00 0.31 O ATOM 63 CB LEU A 6 -10.140 5.323 -7.872 1.00 0.21 C ATOM 64 CG LEU A 6 -8.946 4.517 -8.382 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.228 3.925 -9.753 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.715 5.404 -8.432 1.00 0.29 C ATOM 0 HA LEU A 6 -11.904 4.410 -8.710 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.299 6.162 -8.549 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.878 5.742 -6.901 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.768 3.691 -7.694 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.361 3.357 -10.090 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.093 3.265 -9.693 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.433 4.728 -10.461 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.865 4.827 -8.796 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.898 6.243 -9.103 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.497 5.780 -7.433 1.00 0.29 H new ATOM 78 N LEU A 7 -10.595 3.192 -5.933 1.00 0.16 N ATOM 79 CA LEU A 7 -10.277 1.952 -5.254 1.00 0.15 C ATOM 80 C LEU A 7 -11.463 1.457 -4.455 1.00 0.20 C ATOM 81 O LEU A 7 -11.674 0.270 -4.321 1.00 0.22 O ATOM 82 CB LEU A 7 -9.081 2.146 -4.335 1.00 0.14 C ATOM 83 CG LEU A 7 -7.953 1.137 -4.535 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.412 -0.230 -4.071 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.533 1.083 -5.996 1.00 0.19 C ATOM 0 H LEU A 7 -10.296 4.034 -5.441 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.030 1.206 -6.009 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.683 3.150 -4.485 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.421 2.090 -3.301 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.091 1.449 -3.946 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.608 -0.952 -4.213 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.677 -0.186 -3.015 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.282 -0.538 -4.651 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.728 0.358 -6.117 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.384 0.786 -6.609 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.185 2.067 -6.311 1.00 0.19 H new ATOM 97 N THR A 8 -12.240 2.382 -3.944 1.00 0.24 N ATOM 98 CA THR A 8 -13.407 2.059 -3.132 1.00 0.31 C ATOM 99 C THR A 8 -14.362 1.125 -3.882 1.00 0.35 C ATOM 100 O THR A 8 -14.964 0.227 -3.290 1.00 0.38 O ATOM 101 CB THR A 8 -14.124 3.355 -2.718 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.312 4.069 -1.777 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.498 3.091 -2.118 1.00 0.45 C ATOM 0 H THR A 8 -12.088 3.382 -4.075 1.00 0.24 H new ATOM 0 HA THR A 8 -13.074 1.535 -2.236 1.00 0.31 H new ATOM 0 HB THR A 8 -14.274 3.952 -3.618 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.767 4.896 -1.514 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.963 4.038 -1.842 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.123 2.580 -2.850 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.394 2.466 -1.231 1.00 0.45 H new ATOM 111 N SER A 9 -14.450 1.309 -5.194 1.00 0.36 N ATOM 112 CA SER A 9 -15.263 0.446 -6.041 1.00 0.42 C ATOM 113 C SER A 9 -14.656 -0.961 -6.131 1.00 0.39 C ATOM 114 O SER A 9 -15.344 -1.929 -6.452 1.00 0.43 O ATOM 115 CB SER A 9 -15.401 1.077 -7.425 1.00 0.49 C ATOM 116 OG SER A 9 -16.311 2.167 -7.397 1.00 1.16 O ATOM 0 H SER A 9 -13.965 2.053 -5.696 1.00 0.36 H new ATOM 0 HA SER A 9 -16.255 0.344 -5.600 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.426 1.421 -7.771 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.746 0.328 -8.138 1.00 0.49 H new ATOM 0 HG SER A 9 -16.382 2.557 -8.293 1.00 1.16 H new ATOM 122 N LYS A 10 -13.365 -1.059 -5.832 1.00 0.33 N ATOM 123 CA LYS A 10 -12.679 -2.342 -5.735 1.00 0.31 C ATOM 124 C LYS A 10 -13.128 -3.055 -4.477 1.00 0.28 C ATOM 125 O LYS A 10 -13.686 -4.146 -4.534 1.00 0.29 O ATOM 126 CB LYS A 10 -11.159 -2.134 -5.665 1.00 0.27 C ATOM 127 CG LYS A 10 -10.331 -3.410 -5.676 1.00 0.34 C ATOM 128 CD LYS A 10 -10.355 -4.097 -7.032 1.00 0.75 C ATOM 129 CE LYS A 10 -11.320 -5.271 -7.052 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.402 -5.894 -8.398 1.00 0.77 N ATOM 0 H LYS A 10 -12.766 -0.253 -5.651 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.922 -2.935 -6.617 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.854 -1.514 -6.508 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.926 -1.576 -4.758 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.301 -3.175 -5.407 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.710 -4.094 -4.917 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.642 -3.378 -7.799 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.353 -4.446 -7.281 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.000 -6.017 -6.325 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.310 -4.933 -6.747 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.070 -6.691 -8.372 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.732 -5.189 -9.088 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.462 -6.239 -8.679 1.00 0.77 H new ATOM 144 N LEU A 11 -12.903 -2.400 -3.342 1.00 0.24 N ATOM 145 CA LEU A 11 -13.166 -2.995 -2.033 1.00 0.23 C ATOM 146 C LEU A 11 -14.631 -3.351 -1.874 1.00 0.27 C ATOM 147 O LEU A 11 -14.976 -4.247 -1.107 1.00 0.28 O ATOM 148 CB LEU A 11 -12.746 -2.061 -0.894 1.00 0.21 C ATOM 149 CG LEU A 11 -11.274 -1.644 -0.876 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.404 -2.744 -1.455 1.00 0.16 C ATOM 151 CD2 LEU A 11 -11.073 -0.351 -1.636 1.00 0.19 C ATOM 0 H LEU A 11 -12.536 -1.449 -3.302 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.569 -3.906 -1.978 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.358 -1.160 -0.945 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.976 -2.549 0.053 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.978 -1.479 0.160 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.360 -2.431 -1.435 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.522 -3.651 -0.863 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.704 -2.941 -2.484 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -10.019 -0.074 -1.610 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.388 -0.485 -2.671 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.667 0.438 -1.175 1.00 0.19 H new ATOM 163 N ALA A 12 -15.484 -2.647 -2.596 1.00 0.30 N ATOM 164 CA ALA A 12 -16.913 -2.936 -2.599 1.00 0.35 C ATOM 165 C ALA A 12 -17.176 -4.365 -3.068 1.00 0.36 C ATOM 166 O ALA A 12 -18.171 -4.982 -2.695 1.00 0.40 O ATOM 167 CB ALA A 12 -17.642 -1.946 -3.493 1.00 0.38 C ATOM 0 H ALA A 12 -15.213 -1.865 -3.193 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.288 -2.837 -1.580 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.709 -2.169 -3.489 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.482 -0.934 -3.121 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.259 -2.024 -4.510 1.00 0.38 H new ATOM 173 N GLY A 13 -16.268 -4.881 -3.887 1.00 0.35 N ATOM 174 CA GLY A 13 -16.390 -6.234 -4.383 1.00 0.37 C ATOM 175 C GLY A 13 -15.738 -7.249 -3.462 1.00 0.34 C ATOM 176 O GLY A 13 -15.950 -8.453 -3.604 1.00 0.38 O ATOM 0 H GLY A 13 -15.443 -4.380 -4.218 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.445 -6.481 -4.502 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.934 -6.298 -5.371 1.00 0.37 H new ATOM 180 N LEU A 14 -14.944 -6.767 -2.512 1.00 0.29 N ATOM 181 CA LEU A 14 -14.248 -7.637 -1.589 1.00 0.26 C ATOM 182 C LEU A 14 -14.887 -7.632 -0.231 1.00 0.26 C ATOM 183 O LEU A 14 -15.822 -6.880 0.053 1.00 0.29 O ATOM 184 CB LEU A 14 -12.807 -7.197 -1.385 1.00 0.23 C ATOM 185 CG LEU A 14 -11.866 -7.374 -2.560 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.315 -8.525 -3.442 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.752 -6.074 -3.312 1.00 0.24 C ATOM 0 H LEU A 14 -14.770 -5.773 -2.366 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.293 -8.631 -2.035 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.810 -6.143 -1.108 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.400 -7.749 -0.538 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.871 -7.636 -2.199 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.625 -8.633 -4.279 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.327 -9.446 -2.860 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.317 -8.323 -3.822 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.075 -6.201 -4.157 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.736 -5.777 -3.676 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.362 -5.302 -2.648 1.00 0.24 H new ATOM 199 N THR A 15 -14.357 -8.492 0.593 1.00 0.25 N ATOM 200 CA THR A 15 -14.588 -8.456 2.010 1.00 0.26 C ATOM 201 C THR A 15 -13.355 -7.832 2.613 1.00 0.24 C ATOM 202 O THR A 15 -12.349 -7.746 1.913 1.00 0.21 O ATOM 203 CB THR A 15 -14.780 -9.876 2.559 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.540 -10.596 2.492 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.824 -10.610 1.736 1.00 0.31 C ATOM 0 H THR A 15 -13.743 -9.250 0.294 1.00 0.25 H new ATOM 0 HA THR A 15 -15.488 -7.890 2.251 1.00 0.26 H new ATOM 0 HB THR A 15 -15.110 -9.811 3.596 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.668 -11.501 2.845 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.956 -11.617 2.131 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.771 -10.073 1.788 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.495 -10.667 0.698 1.00 0.31 H new ATOM 213 N ALA A 16 -13.400 -7.406 3.866 1.00 0.26 N ATOM 214 CA ALA A 16 -12.246 -6.749 4.478 1.00 0.26 C ATOM 215 C ALA A 16 -10.963 -7.527 4.200 1.00 0.23 C ATOM 216 O ALA A 16 -9.941 -6.941 3.868 1.00 0.23 O ATOM 217 CB ALA A 16 -12.458 -6.580 5.972 1.00 0.31 C ATOM 0 H ALA A 16 -14.212 -7.500 4.477 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.143 -5.760 4.031 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.589 -6.089 6.410 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.345 -5.971 6.147 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.593 -7.558 6.433 1.00 0.31 H new ATOM 223 N THR A 17 -11.051 -8.850 4.275 1.00 0.24 N ATOM 224 CA THR A 17 -9.924 -9.729 4.018 1.00 0.24 C ATOM 225 C THR A 17 -9.412 -9.608 2.580 1.00 0.22 C ATOM 226 O THR A 17 -8.210 -9.483 2.352 1.00 0.28 O ATOM 227 CB THR A 17 -10.315 -11.191 4.299 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.806 -11.316 5.641 1.00 0.34 O ATOM 229 CG2 THR A 17 -9.129 -12.114 4.101 1.00 0.30 C ATOM 0 H THR A 17 -11.911 -9.342 4.517 1.00 0.24 H new ATOM 0 HA THR A 17 -9.120 -9.422 4.687 1.00 0.24 H new ATOM 0 HB THR A 17 -11.098 -11.477 3.597 1.00 0.27 H new ATOM 0 HG1 THR A 17 -11.055 -12.248 5.813 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.430 -13.142 4.305 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.776 -12.037 3.073 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.328 -11.828 4.782 1.00 0.30 H new ATOM 237 N GLU A 18 -10.312 -9.642 1.613 1.00 0.20 N ATOM 238 CA GLU A 18 -9.924 -9.553 0.227 1.00 0.19 C ATOM 239 C GLU A 18 -9.515 -8.131 -0.120 1.00 0.17 C ATOM 240 O GLU A 18 -8.717 -7.907 -1.027 1.00 0.16 O ATOM 241 CB GLU A 18 -11.064 -10.021 -0.655 1.00 0.23 C ATOM 242 CG GLU A 18 -11.400 -11.486 -0.489 1.00 0.27 C ATOM 243 CD GLU A 18 -12.380 -11.974 -1.529 1.00 0.33 C ATOM 244 OE1 GLU A 18 -11.938 -12.567 -2.534 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.597 -11.772 -1.351 1.00 0.43 O ATOM 0 H GLU A 18 -11.316 -9.731 1.768 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.064 -10.199 0.054 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.950 -9.427 -0.433 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.806 -9.832 -1.697 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.485 -12.075 -0.551 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.817 -11.650 0.505 1.00 0.27 H new ATOM 252 N GLN A 19 -10.066 -7.177 0.612 1.00 0.16 N ATOM 253 CA GLN A 19 -9.656 -5.790 0.500 1.00 0.16 C ATOM 254 C GLN A 19 -8.207 -5.647 0.934 1.00 0.15 C ATOM 255 O GLN A 19 -7.451 -4.854 0.374 1.00 0.17 O ATOM 256 CB GLN A 19 -10.555 -4.922 1.359 1.00 0.18 C ATOM 257 CG GLN A 19 -12.005 -5.032 0.968 1.00 0.20 C ATOM 258 CD GLN A 19 -12.932 -4.315 1.912 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.620 -4.130 3.081 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.099 -3.951 1.421 1.00 0.24 N ATOM 0 H GLN A 19 -10.805 -7.342 1.296 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.743 -5.467 -0.537 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.441 -5.209 2.404 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.237 -3.882 1.277 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.135 -4.627 -0.036 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.284 -6.085 0.926 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.316 -4.125 0.440 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.785 -3.495 2.022 1.00 0.24 H new ATOM 269 N ARG A 20 -7.827 -6.426 1.944 1.00 0.18 N ATOM 270 CA ARG A 20 -6.421 -6.527 2.327 1.00 0.22 C ATOM 271 C ARG A 20 -5.641 -7.061 1.148 1.00 0.18 C ATOM 272 O ARG A 20 -4.652 -6.479 0.723 1.00 0.24 O ATOM 273 CB ARG A 20 -6.210 -7.486 3.506 1.00 0.38 C ATOM 274 CG ARG A 20 -7.280 -7.399 4.566 1.00 0.64 C ATOM 275 CD ARG A 20 -7.025 -8.351 5.720 1.00 0.46 C ATOM 276 NE ARG A 20 -5.867 -7.964 6.533 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.562 -8.535 7.701 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.314 -9.521 8.174 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.515 -8.123 8.404 1.00 1.77 N ATOM 0 H ARG A 20 -8.464 -6.990 2.506 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.084 -5.535 2.626 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.170 -8.507 3.128 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.243 -7.277 3.963 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.331 -6.378 4.944 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.249 -7.623 4.120 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.911 -8.391 6.354 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.868 -9.356 5.328 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.262 -7.219 6.188 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -7.125 -9.843 7.645 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.081 -9.957 9.066 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.933 -7.362 8.054 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -4.292 -8.567 9.295 1.00 1.77 H new ATOM 293 N ALA A 21 -6.146 -8.159 0.605 1.00 0.19 N ATOM 294 CA ALA A 21 -5.464 -8.907 -0.448 1.00 0.19 C ATOM 295 C ALA A 21 -5.197 -8.061 -1.688 1.00 0.16 C ATOM 296 O ALA A 21 -4.108 -8.111 -2.262 1.00 0.19 O ATOM 297 CB ALA A 21 -6.281 -10.137 -0.816 1.00 0.21 C ATOM 0 H ALA A 21 -7.042 -8.560 0.881 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.493 -9.210 -0.056 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.769 -10.692 -1.602 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.396 -10.773 0.062 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.264 -9.828 -1.172 1.00 0.21 H new ATOM 303 N VAL A 22 -6.178 -7.267 -2.081 1.00 0.12 N ATOM 304 CA VAL A 22 -6.105 -6.538 -3.338 1.00 0.12 C ATOM 305 C VAL A 22 -5.060 -5.429 -3.309 1.00 0.08 C ATOM 306 O VAL A 22 -4.310 -5.261 -4.267 1.00 0.10 O ATOM 307 CB VAL A 22 -7.476 -5.962 -3.757 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.415 -7.082 -4.177 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.093 -5.153 -2.626 1.00 0.16 C ATOM 0 H VAL A 22 -7.034 -7.110 -1.549 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.797 -7.270 -4.085 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.320 -5.297 -4.607 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.377 -6.660 -4.469 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.984 -7.621 -5.020 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.559 -7.769 -3.343 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.057 -4.758 -2.945 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.233 -5.793 -1.755 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.431 -4.327 -2.366 1.00 0.16 H new ATOM 319 N THR A 23 -4.986 -4.663 -2.232 1.00 0.06 N ATOM 320 CA THR A 23 -3.955 -3.649 -2.162 1.00 0.04 C ATOM 321 C THR A 23 -2.721 -4.143 -1.449 1.00 0.05 C ATOM 322 O THR A 23 -1.703 -3.491 -1.489 1.00 0.11 O ATOM 323 CB THR A 23 -4.426 -2.321 -1.581 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.330 -1.411 -1.476 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.091 -2.480 -0.233 1.00 0.05 C ATOM 0 H THR A 23 -5.605 -4.721 -1.423 1.00 0.06 H new ATOM 0 HA THR A 23 -3.693 -3.447 -3.201 1.00 0.04 H new ATOM 0 HB THR A 23 -5.173 -1.922 -2.267 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.509 -1.909 -1.277 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.407 -1.504 0.134 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.961 -3.130 -0.331 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.386 -2.922 0.471 1.00 0.05 H new ATOM 333 N ARG A 24 -2.783 -5.315 -0.841 1.00 0.04 N ATOM 334 CA ARG A 24 -1.555 -5.995 -0.442 1.00 0.05 C ATOM 335 C ARG A 24 -0.793 -6.319 -1.710 1.00 0.08 C ATOM 336 O ARG A 24 0.404 -6.585 -1.703 1.00 0.17 O ATOM 337 CB ARG A 24 -1.869 -7.266 0.346 1.00 0.06 C ATOM 338 CG ARG A 24 -0.651 -8.103 0.684 1.00 0.17 C ATOM 339 CD ARG A 24 -0.999 -9.576 0.677 1.00 0.27 C ATOM 340 NE ARG A 24 0.163 -10.433 0.900 1.00 1.17 N ATOM 341 CZ ARG A 24 0.556 -11.391 0.060 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.072 -11.571 -1.098 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.591 -12.159 0.370 1.00 2.38 N ATOM 0 H ARG A 24 -3.646 -5.809 -0.615 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.958 -5.359 0.211 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.375 -6.991 1.271 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.566 -7.875 -0.230 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.143 -7.908 -0.037 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.268 -7.819 1.664 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.743 -9.773 1.449 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.456 -9.832 -0.279 1.00 0.27 H new ATOM 0 HE ARG A 24 0.707 -10.290 1.751 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.860 -10.974 -1.349 1.00 1.37 H new ATOM 0 HH12 ARG A 24 0.234 -12.306 -1.735 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.086 -12.017 1.250 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.892 -12.892 -0.272 1.00 2.38 H new ATOM 357 N LYS A 25 -1.532 -6.250 -2.803 1.00 0.05 N ATOM 358 CA LYS A 25 -1.008 -6.383 -4.122 1.00 0.08 C ATOM 359 C LYS A 25 -0.751 -4.986 -4.704 1.00 0.07 C ATOM 360 O LYS A 25 0.237 -4.775 -5.402 1.00 0.11 O ATOM 361 CB LYS A 25 -2.021 -7.185 -4.949 1.00 0.12 C ATOM 362 CG LYS A 25 -2.065 -6.858 -6.431 1.00 0.22 C ATOM 363 CD LYS A 25 -0.736 -7.107 -7.129 1.00 0.50 C ATOM 364 CE LYS A 25 -0.810 -6.724 -8.598 1.00 0.68 C ATOM 365 NZ LYS A 25 0.505 -6.842 -9.280 1.00 1.33 N ATOM 0 H LYS A 25 -2.540 -6.095 -2.781 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.056 -6.914 -4.130 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.796 -8.246 -4.836 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.014 -7.023 -4.530 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.839 -7.459 -6.908 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.348 -5.813 -6.560 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.049 -6.531 -6.639 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.465 -8.159 -7.037 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.536 -7.363 -9.101 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.171 -5.699 -8.686 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.880 -5.892 -9.478 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 1.169 -7.356 -8.667 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.387 -7.361 -10.174 1.00 1.33 H new ATOM 379 N LEU A 26 -1.630 -4.020 -4.398 1.00 0.04 N ATOM 380 CA LEU A 26 -1.474 -2.655 -4.897 1.00 0.04 C ATOM 381 C LEU A 26 -0.283 -1.943 -4.250 1.00 0.04 C ATOM 382 O LEU A 26 0.590 -1.462 -4.965 1.00 0.04 O ATOM 383 CB LEU A 26 -2.780 -1.867 -4.704 1.00 0.04 C ATOM 384 CG LEU A 26 -2.768 -0.389 -5.098 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.216 0.439 -3.955 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.990 -0.162 -6.383 1.00 0.04 C ATOM 0 H LEU A 26 -2.451 -4.162 -3.810 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.260 -2.707 -5.965 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.562 -2.364 -5.278 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.064 -1.935 -3.654 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.792 -0.070 -5.294 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.209 1.491 -4.239 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.842 0.305 -3.073 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.199 0.117 -3.730 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.002 0.899 -6.633 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.960 -0.491 -6.248 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.449 -0.731 -7.192 1.00 0.04 H new ATOM 398 N VAL A 27 -0.239 -1.871 -2.914 1.00 0.04 N ATOM 399 CA VAL A 27 0.881 -1.214 -2.231 1.00 0.04 C ATOM 400 C VAL A 27 2.187 -1.852 -2.682 1.00 0.05 C ATOM 401 O VAL A 27 3.200 -1.185 -2.886 1.00 0.05 O ATOM 402 CB VAL A 27 0.781 -1.280 -0.681 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.599 -2.702 -0.198 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.022 -0.683 -0.036 1.00 0.05 C ATOM 0 H VAL A 27 -0.953 -2.253 -2.294 1.00 0.04 H new ATOM 0 HA VAL A 27 0.846 -0.159 -2.504 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.094 -0.699 -0.389 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.533 -2.711 0.890 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.317 -3.115 -0.621 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.450 -3.306 -0.515 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.931 -0.739 1.049 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.902 -1.241 -0.356 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.123 0.359 -0.338 1.00 0.05 H new ATOM 414 N LEU A 28 2.104 -3.154 -2.866 1.00 0.05 N ATOM 415 CA LEU A 28 3.192 -3.956 -3.362 1.00 0.05 C ATOM 416 C LEU A 28 3.585 -3.493 -4.755 1.00 0.05 C ATOM 417 O LEU A 28 4.746 -3.233 -5.038 1.00 0.06 O ATOM 418 CB LEU A 28 2.724 -5.407 -3.398 1.00 0.06 C ATOM 419 CG LEU A 28 3.768 -6.469 -3.098 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.511 -6.119 -1.833 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.088 -7.820 -2.956 1.00 0.06 C ATOM 0 H LEU A 28 1.259 -3.690 -2.669 1.00 0.05 H new ATOM 0 HA LEU A 28 4.064 -3.859 -2.716 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.909 -5.519 -2.683 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.310 -5.606 -4.386 1.00 0.06 H new ATOM 0 HG LEU A 28 4.485 -6.516 -3.918 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.257 -6.886 -1.625 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.005 -5.155 -1.956 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.808 -6.063 -1.002 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.836 -8.583 -2.741 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.366 -7.780 -2.141 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.574 -8.068 -3.885 1.00 0.06 H new ATOM 433 N ASP A 29 2.584 -3.343 -5.593 1.00 0.04 N ATOM 434 CA ASP A 29 2.773 -2.992 -6.993 1.00 0.05 C ATOM 435 C ASP A 29 3.357 -1.597 -7.108 1.00 0.03 C ATOM 436 O ASP A 29 4.233 -1.335 -7.932 1.00 0.04 O ATOM 437 CB ASP A 29 1.432 -3.043 -7.715 1.00 0.07 C ATOM 438 CG ASP A 29 1.572 -3.044 -9.220 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.580 -4.142 -9.813 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.667 -1.954 -9.817 1.00 0.29 O ATOM 0 H ASP A 29 1.607 -3.461 -5.326 1.00 0.04 H new ATOM 0 HA ASP A 29 3.462 -3.704 -7.448 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.892 -3.938 -7.405 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.830 -2.187 -7.412 1.00 0.07 H new ATOM 445 N GLN A 30 2.852 -0.705 -6.274 1.00 0.03 N ATOM 446 CA GLN A 30 3.347 0.652 -6.202 1.00 0.03 C ATOM 447 C GLN A 30 4.780 0.670 -5.746 1.00 0.03 C ATOM 448 O GLN A 30 5.624 1.316 -6.354 1.00 0.04 O ATOM 449 CB GLN A 30 2.507 1.439 -5.227 1.00 0.03 C ATOM 450 CG GLN A 30 1.023 1.409 -5.538 1.00 0.04 C ATOM 451 CD GLN A 30 0.715 1.830 -6.960 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.490 3.006 -7.244 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.693 0.865 -7.865 1.00 0.06 N ATOM 0 H GLN A 30 2.087 -0.904 -5.629 1.00 0.03 H new ATOM 0 HA GLN A 30 3.288 1.098 -7.195 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.667 1.045 -4.223 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.847 2.475 -5.221 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.641 0.402 -5.371 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.498 2.068 -4.847 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.885 -0.098 -7.589 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.484 1.084 -8.839 1.00 0.06 H new ATOM 462 N ALA A 31 5.041 -0.071 -4.684 1.00 0.02 N ATOM 463 CA ALA A 31 6.377 -0.177 -4.112 1.00 0.03 C ATOM 464 C ALA A 31 7.323 -0.742 -5.138 1.00 0.03 C ATOM 465 O ALA A 31 8.511 -0.428 -5.171 1.00 0.04 O ATOM 466 CB ALA A 31 6.335 -1.073 -2.888 1.00 0.03 C ATOM 0 H ALA A 31 4.334 -0.618 -4.192 1.00 0.02 H new ATOM 0 HA ALA A 31 6.727 0.812 -3.816 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.335 -1.152 -2.460 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.657 -0.647 -2.149 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.984 -2.064 -3.175 1.00 0.03 H new ATOM 472 N ALA A 32 6.757 -1.558 -5.995 1.00 0.03 N ATOM 473 CA ALA A 32 7.481 -2.179 -7.061 1.00 0.04 C ATOM 474 C ALA A 32 7.846 -1.136 -8.094 1.00 0.05 C ATOM 475 O ALA A 32 8.979 -1.075 -8.557 1.00 0.07 O ATOM 476 CB ALA A 32 6.616 -3.277 -7.655 1.00 0.05 C ATOM 0 H ALA A 32 5.768 -1.808 -5.965 1.00 0.03 H new ATOM 0 HA ALA A 32 8.407 -2.624 -6.696 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.153 -3.762 -8.470 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.383 -4.013 -6.885 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.691 -2.845 -8.036 1.00 0.05 H new ATOM 482 N SER A 33 6.891 -0.280 -8.404 1.00 0.05 N ATOM 483 CA SER A 33 7.103 0.797 -9.350 1.00 0.07 C ATOM 484 C SER A 33 8.183 1.742 -8.832 1.00 0.06 C ATOM 485 O SER A 33 8.975 2.287 -9.598 1.00 0.08 O ATOM 486 CB SER A 33 5.786 1.544 -9.561 1.00 0.10 C ATOM 487 OG SER A 33 5.965 2.710 -10.346 1.00 0.69 O ATOM 0 H SER A 33 5.951 -0.312 -8.009 1.00 0.05 H new ATOM 0 HA SER A 33 7.438 0.390 -10.304 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.067 0.884 -10.048 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.364 1.818 -8.594 1.00 0.10 H new ATOM 0 HG SER A 33 5.103 3.162 -10.462 1.00 0.69 H new ATOM 493 N VAL A 34 8.205 1.923 -7.520 1.00 0.04 N ATOM 494 CA VAL A 34 9.192 2.761 -6.874 1.00 0.04 C ATOM 495 C VAL A 34 10.558 2.149 -7.011 1.00 0.05 C ATOM 496 O VAL A 34 11.489 2.744 -7.549 1.00 0.07 O ATOM 497 CB VAL A 34 8.919 2.876 -5.374 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.789 3.940 -4.743 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.473 3.152 -5.118 1.00 0.04 C ATOM 0 H VAL A 34 7.539 1.492 -6.879 1.00 0.04 H new ATOM 0 HA VAL A 34 9.140 3.740 -7.350 1.00 0.04 H new ATOM 0 HB VAL A 34 9.170 1.921 -4.913 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.574 4.000 -3.676 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.839 3.685 -4.888 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.582 4.903 -5.210 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.302 3.230 -4.044 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.191 4.088 -5.599 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.870 2.339 -5.523 1.00 0.04 H new ATOM 509 N LEU A 35 10.644 0.941 -6.502 1.00 0.04 N ATOM 510 CA LEU A 35 11.897 0.247 -6.336 1.00 0.06 C ATOM 511 C LEU A 35 12.572 -0.141 -7.650 1.00 0.08 C ATOM 512 O LEU A 35 13.795 -0.279 -7.698 1.00 0.12 O ATOM 513 CB LEU A 35 11.624 -0.984 -5.507 1.00 0.05 C ATOM 514 CG LEU A 35 11.972 -0.898 -4.025 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.965 0.537 -3.509 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.965 -1.720 -3.270 1.00 0.06 C ATOM 0 H LEU A 35 9.834 0.407 -6.188 1.00 0.04 H new ATOM 0 HA LEU A 35 12.596 0.924 -5.846 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.565 -1.226 -5.595 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.179 -1.817 -5.940 1.00 0.05 H new ATOM 0 HG LEU A 35 12.984 -1.277 -3.878 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.219 0.544 -2.449 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.697 1.126 -4.061 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.974 0.969 -3.647 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.187 -1.679 -2.204 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.965 -1.324 -3.448 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.011 -2.754 -3.610 1.00 0.06 H new ATOM 528 N GLY A 36 11.796 -0.345 -8.702 1.00 0.08 N ATOM 529 CA GLY A 36 12.394 -0.716 -9.968 1.00 0.11 C ATOM 530 C GLY A 36 11.821 -1.991 -10.527 1.00 0.13 C ATOM 531 O GLY A 36 12.393 -2.608 -11.427 1.00 0.17 O ATOM 0 H GLY A 36 10.779 -0.262 -8.705 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.245 0.090 -10.686 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.470 -0.832 -9.837 1.00 0.11 H new ATOM 535 N TYR A 37 10.693 -2.382 -9.990 1.00 0.11 N ATOM 536 CA TYR A 37 10.106 -3.672 -10.285 1.00 0.14 C ATOM 537 C TYR A 37 8.947 -3.537 -11.262 1.00 0.17 C ATOM 538 O TYR A 37 8.467 -2.432 -11.522 1.00 0.24 O ATOM 539 CB TYR A 37 9.615 -4.296 -8.986 1.00 0.11 C ATOM 540 CG TYR A 37 10.625 -4.270 -7.868 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.204 -4.293 -6.558 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.991 -4.224 -8.119 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.103 -4.276 -5.521 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.904 -4.199 -7.089 1.00 0.13 C ATOM 545 CZ TYR A 37 12.456 -4.227 -5.785 1.00 0.12 C ATOM 546 OH TYR A 37 13.363 -4.210 -4.746 1.00 0.15 O ATOM 0 H TYR A 37 10.152 -1.817 -9.335 1.00 0.11 H new ATOM 0 HA TYR A 37 10.862 -4.307 -10.747 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.716 -3.772 -8.661 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.329 -5.330 -9.178 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.146 -4.325 -6.342 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.343 -4.208 -9.140 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.752 -4.301 -4.500 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.962 -4.158 -7.300 1.00 0.13 H new ATOM 0 HH TYR A 37 14.273 -4.176 -5.107 1.00 0.15 H new ATOM 556 N ALA A 38 8.497 -4.665 -11.789 1.00 0.21 N ATOM 557 CA ALA A 38 7.405 -4.677 -12.751 1.00 0.24 C ATOM 558 C ALA A 38 6.421 -5.799 -12.451 1.00 0.23 C ATOM 559 O ALA A 38 5.392 -5.933 -13.113 1.00 0.26 O ATOM 560 CB ALA A 38 7.954 -4.827 -14.160 1.00 0.33 C ATOM 0 H ALA A 38 8.872 -5.587 -11.566 1.00 0.21 H new ATOM 0 HA ALA A 38 6.872 -3.729 -12.672 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.129 -4.835 -14.873 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.618 -3.992 -14.383 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.509 -5.762 -14.237 1.00 0.33 H new ATOM 566 N SER A 39 6.745 -6.613 -11.462 1.00 0.21 N ATOM 567 CA SER A 39 5.912 -7.746 -11.096 1.00 0.23 C ATOM 568 C SER A 39 6.079 -8.060 -9.613 1.00 0.20 C ATOM 569 O SER A 39 5.918 -9.205 -9.184 1.00 0.25 O ATOM 570 CB SER A 39 6.289 -8.958 -11.954 1.00 0.32 C ATOM 571 OG SER A 39 6.075 -8.687 -13.331 1.00 1.15 O ATOM 0 H SER A 39 7.586 -6.509 -10.894 1.00 0.21 H new ATOM 0 HA SER A 39 4.865 -7.501 -11.277 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.335 -9.216 -11.788 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.696 -9.821 -11.652 1.00 0.32 H new ATOM 0 HG SER A 39 6.323 -9.473 -13.861 1.00 1.15 H new ATOM 577 N THR A 40 6.397 -7.016 -8.836 1.00 0.14 N ATOM 578 CA THR A 40 6.671 -7.134 -7.398 1.00 0.13 C ATOM 579 C THR A 40 7.650 -8.268 -7.110 1.00 0.16 C ATOM 580 O THR A 40 7.573 -8.939 -6.080 1.00 0.22 O ATOM 581 CB THR A 40 5.372 -7.315 -6.579 1.00 0.14 C ATOM 582 OG1 THR A 40 4.608 -8.427 -7.062 1.00 0.18 O ATOM 583 CG2 THR A 40 4.531 -6.052 -6.653 1.00 0.11 C ATOM 0 H THR A 40 6.472 -6.062 -9.189 1.00 0.14 H new ATOM 0 HA THR A 40 7.133 -6.198 -7.085 1.00 0.13 H new ATOM 0 HB THR A 40 5.651 -7.510 -5.544 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.188 -9.020 -7.584 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.618 -6.188 -6.073 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.097 -5.214 -6.247 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.274 -5.847 -7.692 1.00 0.11 H new ATOM 591 N GLU A 41 8.592 -8.433 -8.025 1.00 0.21 N ATOM 592 CA GLU A 41 9.518 -9.554 -8.016 1.00 0.26 C ATOM 593 C GLU A 41 10.387 -9.588 -6.762 1.00 0.25 C ATOM 594 O GLU A 41 10.564 -10.644 -6.156 1.00 0.40 O ATOM 595 CB GLU A 41 10.395 -9.526 -9.276 1.00 0.37 C ATOM 596 CG GLU A 41 10.975 -8.162 -9.622 1.00 0.47 C ATOM 597 CD GLU A 41 10.079 -7.375 -10.559 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.030 -6.882 -10.109 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.421 -7.244 -11.748 1.00 1.58 O ATOM 0 H GLU A 41 8.736 -7.787 -8.801 1.00 0.21 H new ATOM 0 HA GLU A 41 8.920 -10.465 -8.010 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.216 -10.231 -9.146 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.803 -9.878 -10.121 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.128 -7.592 -8.706 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.954 -8.293 -10.084 1.00 0.47 H new ATOM 606 N SER A 42 10.901 -8.441 -6.353 1.00 0.27 N ATOM 607 CA SER A 42 11.852 -8.404 -5.252 1.00 0.32 C ATOM 608 C SER A 42 11.234 -7.793 -4.002 1.00 0.28 C ATOM 609 O SER A 42 11.910 -7.120 -3.225 1.00 0.41 O ATOM 610 CB SER A 42 13.094 -7.619 -5.670 1.00 0.45 C ATOM 611 OG SER A 42 13.557 -8.042 -6.942 1.00 1.23 O ATOM 0 H SER A 42 10.680 -7.532 -6.760 1.00 0.27 H new ATOM 0 HA SER A 42 12.136 -9.429 -5.011 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.863 -6.554 -5.698 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.881 -7.755 -4.929 1.00 0.45 H new ATOM 0 HG SER A 42 14.352 -7.525 -7.190 1.00 1.23 H new ATOM 617 N LEU A 43 9.947 -8.020 -3.818 1.00 0.16 N ATOM 618 CA LEU A 43 9.247 -7.497 -2.664 1.00 0.12 C ATOM 619 C LEU A 43 8.806 -8.584 -1.705 1.00 0.13 C ATOM 620 O LEU A 43 8.853 -9.776 -2.017 1.00 0.19 O ATOM 621 CB LEU A 43 8.033 -6.731 -3.131 1.00 0.09 C ATOM 622 CG LEU A 43 8.354 -5.454 -3.879 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.112 -4.898 -4.511 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.963 -4.443 -2.937 1.00 0.10 C ATOM 0 H LEU A 43 9.366 -8.564 -4.455 1.00 0.16 H new ATOM 0 HA LEU A 43 9.940 -6.850 -2.127 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.436 -7.376 -3.776 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.417 -6.487 -2.266 1.00 0.09 H new ATOM 0 HG LEU A 43 9.074 -5.677 -4.667 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.356 -3.980 -5.046 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.702 -5.627 -5.210 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.375 -4.682 -3.737 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.191 -3.528 -3.483 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.258 -4.221 -2.136 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.880 -4.849 -2.511 1.00 0.10 H new ATOM 636 N ASP A 44 8.358 -8.144 -0.543 1.00 0.10 N ATOM 637 CA ASP A 44 7.790 -9.018 0.463 1.00 0.12 C ATOM 638 C ASP A 44 6.677 -8.270 1.168 1.00 0.12 C ATOM 639 O ASP A 44 6.753 -7.054 1.335 1.00 0.19 O ATOM 640 CB ASP A 44 8.839 -9.427 1.499 1.00 0.14 C ATOM 641 CG ASP A 44 8.524 -10.759 2.156 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.452 -11.580 2.318 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.346 -10.998 2.499 1.00 0.29 O ATOM 0 H ASP A 44 8.379 -7.161 -0.270 1.00 0.10 H new ATOM 0 HA ASP A 44 7.417 -9.919 -0.024 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.815 -9.485 1.018 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.907 -8.655 2.266 1.00 0.14 H new ATOM 648 N THR A 45 5.646 -8.981 1.571 1.00 0.09 N ATOM 649 CA THR A 45 4.574 -8.373 2.327 1.00 0.08 C ATOM 650 C THR A 45 4.766 -8.645 3.805 1.00 0.08 C ATOM 651 O THR A 45 4.094 -8.061 4.650 1.00 0.11 O ATOM 652 CB THR A 45 3.201 -8.895 1.883 1.00 0.09 C ATOM 653 OG1 THR A 45 3.213 -10.327 1.827 1.00 0.15 O ATOM 654 CG2 THR A 45 2.828 -8.329 0.529 1.00 0.09 C ATOM 0 H THR A 45 5.528 -9.978 1.388 1.00 0.09 H new ATOM 0 HA THR A 45 4.604 -7.299 2.141 1.00 0.08 H new ATOM 0 HB THR A 45 2.458 -8.572 2.612 1.00 0.09 H new ATOM 0 HG1 THR A 45 2.797 -10.690 2.637 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.851 -8.711 0.232 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.790 -7.241 0.587 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.574 -8.627 -0.208 1.00 0.09 H new ATOM 662 N HIS A 46 5.702 -9.531 4.110 1.00 0.07 N ATOM 663 CA HIS A 46 5.990 -9.886 5.487 1.00 0.08 C ATOM 664 C HIS A 46 7.185 -9.089 5.983 1.00 0.08 C ATOM 665 O HIS A 46 7.507 -9.095 7.173 1.00 0.12 O ATOM 666 CB HIS A 46 6.290 -11.382 5.617 1.00 0.12 C ATOM 667 CG HIS A 46 5.158 -12.277 5.229 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.643 -13.242 6.062 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.462 -12.368 4.076 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.680 -13.890 5.437 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.549 -13.380 4.228 1.00 0.33 N ATOM 0 H HIS A 46 6.275 -10.017 3.420 1.00 0.07 H new ATOM 0 HA HIS A 46 5.112 -9.653 6.089 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.155 -11.621 4.998 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.568 -11.596 6.649 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.599 -11.757 3.196 1.00 0.25 H new ATOM 0 HE1 HIS A 46 3.097 -14.702 5.846 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.879 -13.687 3.523 1.00 0.33 H new ATOM 680 N GLU A 47 7.837 -8.393 5.062 1.00 0.08 N ATOM 681 CA GLU A 47 9.031 -7.643 5.388 1.00 0.08 C ATOM 682 C GLU A 47 8.754 -6.160 5.194 1.00 0.07 C ATOM 683 O GLU A 47 7.931 -5.776 4.358 1.00 0.07 O ATOM 684 CB GLU A 47 10.212 -8.129 4.540 1.00 0.10 C ATOM 685 CG GLU A 47 10.624 -7.201 3.413 1.00 0.12 C ATOM 686 CD GLU A 47 11.653 -7.837 2.499 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.607 -7.592 1.276 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.503 -8.606 3.000 1.00 0.57 O ATOM 0 H GLU A 47 7.555 -8.335 4.083 1.00 0.08 H new ATOM 0 HA GLU A 47 9.304 -7.804 6.431 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.070 -8.282 5.195 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.958 -9.100 4.115 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.744 -6.925 2.831 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.031 -6.281 3.832 1.00 0.12 H new ATOM 695 N SER A 48 9.416 -5.340 5.984 1.00 0.07 N ATOM 696 CA SER A 48 9.104 -3.927 6.046 1.00 0.07 C ATOM 697 C SER A 48 9.821 -3.159 4.946 1.00 0.06 C ATOM 698 O SER A 48 10.922 -3.523 4.543 1.00 0.09 O ATOM 699 CB SER A 48 9.502 -3.381 7.411 1.00 0.11 C ATOM 700 OG SER A 48 9.143 -4.288 8.443 1.00 0.54 O ATOM 0 H SER A 48 10.179 -5.630 6.596 1.00 0.07 H new ATOM 0 HA SER A 48 8.031 -3.800 5.899 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.577 -3.202 7.436 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.015 -2.421 7.579 1.00 0.11 H new ATOM 0 HG SER A 48 9.409 -3.918 9.311 1.00 0.54 H new ATOM 706 N PHE A 49 9.169 -2.090 4.481 1.00 0.05 N ATOM 707 CA PHE A 49 9.665 -1.245 3.385 1.00 0.05 C ATOM 708 C PHE A 49 11.082 -0.771 3.630 1.00 0.06 C ATOM 709 O PHE A 49 11.807 -0.455 2.691 1.00 0.06 O ATOM 710 CB PHE A 49 8.762 -0.035 3.192 1.00 0.05 C ATOM 711 CG PHE A 49 7.361 -0.389 2.820 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.974 -0.455 1.495 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.427 -0.641 3.800 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.675 -0.767 1.158 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.132 -0.952 3.471 1.00 0.05 C ATOM 716 CZ PHE A 49 4.753 -1.014 2.150 1.00 0.04 C ATOM 0 H PHE A 49 8.272 -1.781 4.857 1.00 0.05 H new ATOM 0 HA PHE A 49 9.659 -1.860 2.485 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.748 0.548 4.113 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.185 0.604 2.416 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.697 -0.260 0.716 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.717 -0.593 4.839 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.381 -0.818 0.120 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.410 -1.148 4.249 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.733 -1.256 1.891 1.00 0.04 H new ATOM 726 N LYS A 50 11.432 -0.665 4.895 1.00 0.07 N ATOM 727 CA LYS A 50 12.800 -0.457 5.313 1.00 0.09 C ATOM 728 C LYS A 50 13.735 -1.375 4.546 1.00 0.09 C ATOM 729 O LYS A 50 14.662 -0.929 3.873 1.00 0.13 O ATOM 730 CB LYS A 50 12.883 -0.757 6.798 1.00 0.14 C ATOM 731 CG LYS A 50 14.245 -0.514 7.419 1.00 1.25 C ATOM 732 CD LYS A 50 14.748 0.905 7.189 1.00 2.09 C ATOM 733 CE LYS A 50 13.853 1.939 7.849 1.00 2.22 C ATOM 734 NZ LYS A 50 14.421 3.310 7.742 1.00 2.98 N ATOM 0 H LYS A 50 10.768 -0.721 5.667 1.00 0.07 H new ATOM 0 HA LYS A 50 13.100 0.572 5.113 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.147 -0.146 7.320 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.605 -1.798 6.960 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.192 -0.708 8.490 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.962 -1.222 7.003 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.761 0.999 7.581 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.801 1.102 6.118 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.867 1.917 7.384 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.716 1.683 8.900 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.782 3.988 8.204 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 15.350 3.338 8.208 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.528 3.564 6.739 1.00 2.98 H new ATOM 748 N ASP A 51 13.446 -2.656 4.637 1.00 0.10 N ATOM 749 CA ASP A 51 14.237 -3.687 3.968 1.00 0.12 C ATOM 750 C ASP A 51 14.081 -3.585 2.449 1.00 0.12 C ATOM 751 O ASP A 51 14.993 -3.922 1.693 1.00 0.20 O ATOM 752 CB ASP A 51 13.813 -5.076 4.452 1.00 0.18 C ATOM 753 CG ASP A 51 14.827 -6.157 4.116 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.380 -6.767 5.061 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.086 -6.404 2.920 1.00 0.58 O ATOM 0 H ASP A 51 12.659 -3.019 5.174 1.00 0.10 H new ATOM 0 HA ASP A 51 15.287 -3.533 4.217 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.664 -5.049 5.531 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.853 -5.334 4.004 1.00 0.18 H new ATOM 760 N LEU A 52 12.925 -3.091 2.015 1.00 0.08 N ATOM 761 CA LEU A 52 12.628 -2.913 0.597 1.00 0.07 C ATOM 762 C LEU A 52 13.477 -1.791 0.025 1.00 0.08 C ATOM 763 O LEU A 52 13.683 -1.695 -1.185 1.00 0.11 O ATOM 764 CB LEU A 52 11.138 -2.602 0.397 1.00 0.06 C ATOM 765 CG LEU A 52 10.179 -3.798 0.461 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.288 -4.511 1.777 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.744 -3.361 0.268 1.00 0.08 C ATOM 0 H LEU A 52 12.168 -2.803 2.636 1.00 0.08 H new ATOM 0 HA LEU A 52 12.863 -3.839 0.072 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.835 -1.879 1.155 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.017 -2.118 -0.572 1.00 0.06 H new ATOM 0 HG LEU A 52 10.465 -4.474 -0.345 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.597 -5.354 1.793 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.307 -4.875 1.910 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.040 -3.823 2.585 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.089 -4.231 0.319 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.470 -2.654 1.052 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.637 -2.882 -0.705 1.00 0.08 H new ATOM 779 N GLY A 53 13.971 -0.949 0.914 1.00 0.06 N ATOM 780 CA GLY A 53 14.862 0.107 0.517 1.00 0.06 C ATOM 781 C GLY A 53 14.214 1.471 0.537 1.00 0.07 C ATOM 782 O GLY A 53 14.750 2.422 -0.034 1.00 0.12 O ATOM 0 H GLY A 53 13.766 -0.982 1.913 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.727 0.113 1.181 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.233 -0.097 -0.487 1.00 0.06 H new ATOM 786 N PHE A 54 13.054 1.583 1.173 1.00 0.05 N ATOM 787 CA PHE A 54 12.387 2.870 1.274 1.00 0.05 C ATOM 788 C PHE A 54 13.016 3.752 2.346 1.00 0.07 C ATOM 789 O PHE A 54 13.669 3.265 3.267 1.00 0.12 O ATOM 790 CB PHE A 54 10.893 2.687 1.530 1.00 0.04 C ATOM 791 CG PHE A 54 10.194 2.087 0.355 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.627 2.899 -0.601 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.129 0.719 0.196 1.00 0.05 C ATOM 794 CE1 PHE A 54 9.007 2.363 -1.703 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.506 0.167 -0.898 1.00 0.06 C ATOM 796 CZ PHE A 54 8.944 0.990 -1.857 1.00 0.04 C ATOM 0 H PHE A 54 12.563 0.809 1.620 1.00 0.05 H new ATOM 0 HA PHE A 54 12.514 3.379 0.318 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.750 2.049 2.402 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.444 3.652 1.765 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.670 3.972 -0.483 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.573 0.074 0.940 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.570 3.012 -2.447 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.456 -0.906 -1.008 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.458 0.563 -2.722 1.00 0.04 H new ATOM 806 N ASP A 55 12.791 5.053 2.213 1.00 0.08 N ATOM 807 CA ASP A 55 13.356 6.056 3.112 1.00 0.12 C ATOM 808 C ASP A 55 12.618 7.369 2.876 1.00 0.09 C ATOM 809 O ASP A 55 11.540 7.361 2.283 1.00 0.08 O ATOM 810 CB ASP A 55 14.855 6.243 2.853 1.00 0.22 C ATOM 811 CG ASP A 55 15.614 6.739 4.074 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.261 5.912 4.752 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.569 7.954 4.364 1.00 1.05 O ATOM 0 H ASP A 55 12.208 5.446 1.474 1.00 0.08 H new ATOM 0 HA ASP A 55 13.238 5.730 4.145 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.282 5.295 2.527 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.991 6.951 2.036 1.00 0.22 H new ATOM 818 N SER A 56 13.203 8.488 3.284 1.00 0.12 N ATOM 819 CA SER A 56 12.574 9.797 3.112 1.00 0.13 C ATOM 820 C SER A 56 12.671 10.291 1.658 1.00 0.12 C ATOM 821 O SER A 56 12.848 11.479 1.398 1.00 0.14 O ATOM 822 CB SER A 56 13.213 10.802 4.069 1.00 0.18 C ATOM 823 OG SER A 56 13.121 10.342 5.408 1.00 1.18 O ATOM 0 H SER A 56 14.116 8.518 3.738 1.00 0.12 H new ATOM 0 HA SER A 56 11.514 9.700 3.346 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.259 10.953 3.801 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.717 11.768 3.975 1.00 0.18 H new ATOM 0 HG SER A 56 13.536 10.996 6.008 1.00 1.18 H new ATOM 829 N LEU A 57 12.514 9.355 0.728 1.00 0.11 N ATOM 830 CA LEU A 57 12.530 9.619 -0.698 1.00 0.11 C ATOM 831 C LEU A 57 11.527 8.712 -1.404 1.00 0.08 C ATOM 832 O LEU A 57 10.496 9.160 -1.897 1.00 0.08 O ATOM 833 CB LEU A 57 13.911 9.324 -1.247 1.00 0.14 C ATOM 834 CG LEU A 57 15.050 10.040 -0.539 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.387 9.460 -0.959 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.997 11.530 -0.819 1.00 0.21 C ATOM 0 H LEU A 57 12.369 8.371 0.955 1.00 0.11 H new ATOM 0 HA LEU A 57 12.269 10.663 -0.868 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.086 8.250 -1.190 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.932 9.595 -2.303 1.00 0.14 H new ATOM 0 HG LEU A 57 14.937 9.891 0.535 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.190 9.985 -0.442 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.421 8.401 -0.702 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.512 9.576 -2.036 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.820 12.026 -0.304 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.084 11.702 -1.892 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.049 11.934 -0.462 1.00 0.21 H new ATOM 848 N THR A 58 11.835 7.421 -1.413 1.00 0.06 N ATOM 849 CA THR A 58 11.022 6.437 -2.109 1.00 0.05 C ATOM 850 C THR A 58 9.684 6.230 -1.425 1.00 0.04 C ATOM 851 O THR A 58 8.661 6.062 -2.085 1.00 0.04 O ATOM 852 CB THR A 58 11.754 5.095 -2.187 1.00 0.05 C ATOM 853 OG1 THR A 58 12.390 4.831 -0.933 1.00 0.07 O ATOM 854 CG2 THR A 58 12.784 5.101 -3.301 1.00 0.07 C ATOM 0 H THR A 58 12.650 7.030 -0.941 1.00 0.06 H new ATOM 0 HA THR A 58 10.844 6.821 -3.113 1.00 0.05 H new ATOM 0 HB THR A 58 11.028 4.312 -2.404 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.322 4.571 -1.087 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.289 4.136 -3.334 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.288 5.284 -4.254 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.516 5.887 -3.116 1.00 0.07 H new ATOM 862 N ALA A 59 9.696 6.233 -0.099 1.00 0.04 N ATOM 863 CA ALA A 59 8.473 6.121 0.668 1.00 0.04 C ATOM 864 C ALA A 59 7.522 7.236 0.297 1.00 0.04 C ATOM 865 O ALA A 59 6.313 7.067 0.304 1.00 0.05 O ATOM 866 CB ALA A 59 8.770 6.186 2.156 1.00 0.04 C ATOM 0 H ALA A 59 10.543 6.312 0.464 1.00 0.04 H new ATOM 0 HA ALA A 59 8.012 5.160 0.439 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.839 6.100 2.717 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.436 5.368 2.430 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.249 7.137 2.390 1.00 0.04 H new ATOM 872 N LEU A 60 8.098 8.380 -0.023 1.00 0.05 N ATOM 873 CA LEU A 60 7.338 9.562 -0.373 1.00 0.07 C ATOM 874 C LEU A 60 6.594 9.364 -1.678 1.00 0.06 C ATOM 875 O LEU A 60 5.405 9.667 -1.764 1.00 0.07 O ATOM 876 CB LEU A 60 8.265 10.777 -0.462 1.00 0.09 C ATOM 877 CG LEU A 60 8.806 11.305 0.878 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.684 11.824 1.745 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.555 10.231 1.641 1.00 0.36 C ATOM 0 H LEU A 60 9.109 8.514 -0.047 1.00 0.05 H new ATOM 0 HA LEU A 60 6.600 9.739 0.409 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.112 10.519 -1.098 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.728 11.585 -0.959 1.00 0.09 H new ATOM 0 HG LEU A 60 9.494 12.116 0.641 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.092 12.192 2.687 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.172 12.637 1.230 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.977 11.019 1.946 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.922 10.642 2.582 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.885 9.396 1.846 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.398 9.881 1.044 1.00 0.36 H new ATOM 891 N GLU A 61 7.280 8.839 -2.686 1.00 0.05 N ATOM 892 CA GLU A 61 6.626 8.574 -3.962 1.00 0.05 C ATOM 893 C GLU A 61 5.746 7.340 -3.870 1.00 0.05 C ATOM 894 O GLU A 61 4.750 7.237 -4.567 1.00 0.06 O ATOM 895 CB GLU A 61 7.627 8.426 -5.107 1.00 0.07 C ATOM 896 CG GLU A 61 8.861 7.622 -4.757 1.00 0.11 C ATOM 897 CD GLU A 61 9.799 7.480 -5.936 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.813 6.408 -6.570 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.511 8.452 -6.253 1.00 0.44 O ATOM 0 H GLU A 61 8.269 8.592 -2.648 1.00 0.05 H new ATOM 0 HA GLU A 61 6.002 9.440 -4.184 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.127 7.953 -5.952 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.936 9.419 -5.435 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.386 8.104 -3.932 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.563 6.633 -4.410 1.00 0.11 H new ATOM 906 N LEU A 62 6.111 6.405 -3.008 1.00 0.04 N ATOM 907 CA LEU A 62 5.263 5.247 -2.756 1.00 0.03 C ATOM 908 C LEU A 62 3.981 5.665 -2.069 1.00 0.04 C ATOM 909 O LEU A 62 2.894 5.250 -2.455 1.00 0.05 O ATOM 910 CB LEU A 62 5.949 4.233 -1.873 1.00 0.03 C ATOM 911 CG LEU A 62 5.039 3.091 -1.453 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.525 2.350 -2.666 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.769 2.164 -0.525 1.00 0.04 C ATOM 0 H LEU A 62 6.980 6.422 -2.474 1.00 0.04 H new ATOM 0 HA LEU A 62 5.051 4.800 -3.727 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.812 3.826 -2.401 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.327 4.734 -0.982 1.00 0.03 H new ATOM 0 HG LEU A 62 4.180 3.502 -0.922 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.875 1.536 -2.346 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.963 3.036 -3.300 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.366 1.944 -3.228 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.108 1.349 -0.230 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.644 1.756 -1.032 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.087 2.713 0.362 1.00 0.04 H new ATOM 925 N ARG A 63 4.128 6.474 -1.038 1.00 0.05 N ATOM 926 CA ARG A 63 2.997 7.012 -0.321 1.00 0.06 C ATOM 927 C ARG A 63 2.125 7.728 -1.324 1.00 0.06 C ATOM 928 O ARG A 63 0.912 7.542 -1.373 1.00 0.08 O ATOM 929 CB ARG A 63 3.494 7.983 0.744 1.00 0.10 C ATOM 930 CG ARG A 63 2.424 8.923 1.266 1.00 0.15 C ATOM 931 CD ARG A 63 2.998 10.301 1.557 1.00 0.43 C ATOM 932 NE ARG A 63 3.640 10.887 0.380 1.00 0.21 N ATOM 933 CZ ARG A 63 3.137 11.909 -0.317 1.00 0.52 C ATOM 934 NH1 ARG A 63 1.976 12.455 0.026 1.00 0.74 N ATOM 935 NH2 ARG A 63 3.793 12.379 -1.367 1.00 0.76 N ATOM 0 H ARG A 63 5.034 6.774 -0.677 1.00 0.05 H new ATOM 0 HA ARG A 63 2.429 6.224 0.173 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.902 7.413 1.579 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.312 8.573 0.330 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.621 9.008 0.533 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.985 8.510 2.174 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.201 10.960 1.901 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.724 10.228 2.367 1.00 0.43 H new ATOM 0 HE ARG A 63 4.528 10.490 0.072 1.00 0.21 H new ATOM 0 HH11 ARG A 63 1.460 12.094 0.828 1.00 0.74 H new ATOM 0 HH12 ARG A 63 1.600 13.235 -0.513 1.00 0.74 H new ATOM 0 HH21 ARG A 63 4.681 11.960 -1.643 1.00 0.76 H new ATOM 0 HH22 ARG A 63 3.410 13.160 -1.900 1.00 0.76 H new ATOM 949 N ASP A 64 2.799 8.504 -2.161 1.00 0.06 N ATOM 950 CA ASP A 64 2.171 9.212 -3.253 1.00 0.07 C ATOM 951 C ASP A 64 1.443 8.239 -4.172 1.00 0.06 C ATOM 952 O ASP A 64 0.318 8.499 -4.603 1.00 0.07 O ATOM 953 CB ASP A 64 3.232 9.972 -4.029 1.00 0.09 C ATOM 954 CG ASP A 64 2.641 10.942 -5.029 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.585 10.599 -6.227 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.238 12.052 -4.626 1.00 0.39 O ATOM 0 H ASP A 64 3.805 8.657 -2.096 1.00 0.06 H new ATOM 0 HA ASP A 64 1.439 9.913 -2.853 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.866 10.518 -3.330 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.872 9.262 -4.552 1.00 0.09 H new ATOM 961 N HIS A 65 2.086 7.104 -4.444 1.00 0.05 N ATOM 962 CA HIS A 65 1.496 6.062 -5.264 1.00 0.05 C ATOM 963 C HIS A 65 0.223 5.533 -4.635 1.00 0.05 C ATOM 964 O HIS A 65 -0.764 5.353 -5.323 1.00 0.06 O ATOM 965 CB HIS A 65 2.461 4.904 -5.458 1.00 0.04 C ATOM 966 CG HIS A 65 3.639 5.186 -6.334 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.850 4.614 -6.328 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.673 6.134 -7.337 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.597 5.204 -7.309 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.871 6.116 -7.905 1.00 0.05 N flip ATOM 0 H HIS A 65 3.022 6.888 -4.103 1.00 0.05 H new ATOM 0 HA HIS A 65 1.267 6.508 -6.232 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.825 4.590 -4.480 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.911 4.062 -5.879 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.857 6.785 -7.614 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.620 4.958 -7.553 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.175 6.711 -8.675 1.00 0.05 H new ATOM 979 N LEU A 66 0.241 5.299 -3.323 1.00 0.04 N ATOM 980 CA LEU A 66 -0.899 4.695 -2.642 1.00 0.04 C ATOM 981 C LEU A 66 -2.107 5.614 -2.675 1.00 0.05 C ATOM 982 O LEU A 66 -3.231 5.170 -2.847 1.00 0.06 O ATOM 983 CB LEU A 66 -0.545 4.382 -1.194 1.00 0.05 C ATOM 984 CG LEU A 66 0.206 3.066 -0.940 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.095 2.684 -2.107 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.041 3.195 0.314 1.00 0.38 C ATOM 0 H LEU A 66 1.030 5.518 -2.715 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.146 3.772 -3.166 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.061 5.201 -0.807 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.467 4.366 -0.613 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.537 2.277 -0.819 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.606 1.748 -1.884 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.486 2.560 -3.003 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.832 3.469 -2.275 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.574 2.261 0.494 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.760 4.005 0.191 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.392 3.412 1.163 1.00 0.38 H new ATOM 998 N GLN A 67 -1.864 6.896 -2.502 1.00 0.05 N ATOM 999 CA GLN A 67 -2.937 7.889 -2.510 1.00 0.07 C ATOM 1000 C GLN A 67 -3.472 8.062 -3.910 1.00 0.07 C ATOM 1001 O GLN A 67 -4.652 8.301 -4.113 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.418 9.220 -2.008 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.505 9.052 -0.827 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.566 10.218 -0.624 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.218 10.557 0.506 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.124 10.815 -1.718 1.00 0.10 N ATOM 0 H GLN A 67 -0.932 7.284 -2.353 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.736 7.541 -1.856 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.884 9.728 -2.811 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.258 9.857 -1.731 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.107 8.919 0.072 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.919 8.142 -0.956 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.441 10.499 -2.635 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.534 11.591 -1.645 1.00 0.10 H new ATOM 1015 N THR A 68 -2.584 7.950 -4.873 1.00 0.06 N ATOM 1016 CA THR A 68 -2.948 7.985 -6.262 1.00 0.08 C ATOM 1017 C THR A 68 -3.711 6.718 -6.631 1.00 0.07 C ATOM 1018 O THR A 68 -4.735 6.753 -7.314 1.00 0.09 O ATOM 1019 CB THR A 68 -1.654 8.130 -7.083 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.298 9.514 -7.196 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.755 7.493 -8.456 1.00 0.10 C ATOM 0 H THR A 68 -1.584 7.832 -4.708 1.00 0.06 H new ATOM 0 HA THR A 68 -3.605 8.828 -6.474 1.00 0.08 H new ATOM 0 HB THR A 68 -0.871 7.594 -6.547 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.473 9.598 -7.718 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.814 7.626 -8.989 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.964 6.429 -8.349 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.560 7.966 -9.018 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.182 5.613 -6.159 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.779 4.308 -6.333 1.00 0.07 C ATOM 1031 C ALA A 69 -5.159 4.210 -5.696 1.00 0.10 C ATOM 1032 O ALA A 69 -6.113 3.778 -6.338 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.861 3.267 -5.737 1.00 0.08 C ATOM 0 H ALA A 69 -2.308 5.595 -5.633 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.910 4.137 -7.401 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.302 2.278 -5.863 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.896 3.301 -6.242 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.722 3.470 -4.675 1.00 0.08 H new ATOM 1039 N THR A 70 -5.262 4.607 -4.437 1.00 0.10 N ATOM 1040 CA THR A 70 -6.496 4.416 -3.685 1.00 0.13 C ATOM 1041 C THR A 70 -7.420 5.614 -3.819 1.00 0.14 C ATOM 1042 O THR A 70 -8.640 5.476 -3.950 1.00 0.16 O ATOM 1043 CB THR A 70 -6.201 4.170 -2.192 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.585 5.332 -1.616 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.267 2.989 -2.027 1.00 0.13 C ATOM 0 H THR A 70 -4.512 5.061 -3.916 1.00 0.10 H new ATOM 0 HA THR A 70 -6.991 3.540 -4.105 1.00 0.13 H new ATOM 0 HB THR A 70 -7.144 3.961 -1.686 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.676 5.430 -1.970 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.068 2.828 -0.968 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.730 2.097 -2.449 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.330 3.191 -2.546 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.818 6.787 -3.816 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.574 8.020 -3.828 1.00 0.15 C ATOM 1055 C GLY A 71 -7.804 8.532 -2.427 1.00 0.19 C ATOM 1056 O GLY A 71 -8.509 9.521 -2.219 1.00 0.31 O ATOM 0 H GLY A 71 -5.806 6.910 -3.805 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -7.040 8.771 -4.410 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.533 7.857 -4.321 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.198 7.847 -1.471 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.356 8.163 -0.065 1.00 0.17 C ATOM 1062 C LEU A 72 -6.192 9.027 0.398 1.00 0.17 C ATOM 1063 O LEU A 72 -5.352 9.428 -0.409 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.440 6.868 0.752 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.786 6.114 0.703 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.882 6.915 1.387 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.202 5.780 -0.720 1.00 0.32 C ATOM 0 H LEU A 72 -6.582 7.055 -1.651 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.280 8.721 0.085 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.657 6.193 0.405 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.218 7.105 1.793 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.641 5.176 1.239 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.820 6.362 1.339 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.613 7.083 2.430 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.000 7.874 0.883 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.154 5.250 -0.706 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.308 6.701 -1.294 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.443 5.149 -1.183 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.127 9.302 1.689 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.160 10.258 2.205 1.00 0.20 C ATOM 1081 C ASN A 73 -4.188 9.579 3.158 1.00 0.17 C ATOM 1082 O ASN A 73 -4.504 9.343 4.326 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.876 11.407 2.913 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.934 12.537 3.285 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.356 12.551 4.373 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.778 13.494 2.384 1.00 1.26 N ATOM 0 H ASN A 73 -6.728 8.880 2.397 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.594 10.660 1.364 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.664 11.793 2.267 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.359 11.030 3.814 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.160 14.282 2.579 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.276 13.444 1.495 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.012 9.250 2.646 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.983 8.612 3.440 1.00 0.09 C ATOM 1095 C LEU A 74 -0.953 9.654 3.900 1.00 0.13 C ATOM 1096 O LEU A 74 -1.203 10.854 3.771 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.349 7.471 2.645 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.313 6.339 2.260 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.078 6.654 0.976 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.556 5.041 2.120 1.00 0.42 C ATOM 0 H LEU A 74 -2.749 9.418 1.675 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.421 8.177 4.338 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.911 7.881 1.735 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.532 7.050 3.230 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.048 6.242 3.059 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.748 5.828 0.740 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.660 7.565 1.113 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.372 6.794 0.157 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.248 4.244 1.847 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.797 5.144 1.345 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.076 4.796 3.067 1.00 0.42 H new ATOM 1112 N SER A 75 0.203 9.229 4.419 1.00 0.15 N ATOM 1113 CA SER A 75 1.059 10.170 5.142 1.00 0.22 C ATOM 1114 C SER A 75 2.548 9.939 4.869 1.00 0.15 C ATOM 1115 O SER A 75 2.928 8.909 4.321 1.00 0.12 O ATOM 1116 CB SER A 75 0.774 10.090 6.645 1.00 0.35 C ATOM 1117 OG SER A 75 1.324 11.205 7.330 1.00 0.98 O ATOM 0 H SER A 75 0.557 8.275 4.356 1.00 0.15 H new ATOM 0 HA SER A 75 0.821 11.169 4.777 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.302 10.051 6.813 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.193 9.168 7.049 1.00 0.35 H new ATOM 0 HG SER A 75 1.127 11.131 8.287 1.00 0.98 H new ATOM 1123 N SER A 76 3.375 10.902 5.262 1.00 0.21 N ATOM 1124 CA SER A 76 4.796 10.932 4.906 1.00 0.22 C ATOM 1125 C SER A 76 5.540 9.645 5.289 1.00 0.18 C ATOM 1126 O SER A 76 6.252 9.060 4.468 1.00 0.23 O ATOM 1127 CB SER A 76 5.440 12.135 5.583 1.00 0.31 C ATOM 1128 OG SER A 76 4.644 13.294 5.390 1.00 1.32 O ATOM 0 H SER A 76 3.080 11.689 5.840 1.00 0.21 H new ATOM 0 HA SER A 76 4.868 11.012 3.821 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.559 11.941 6.649 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.438 12.299 5.176 1.00 0.31 H new ATOM 0 HG SER A 76 5.068 14.059 5.831 1.00 1.32 H new ATOM 1134 N THR A 77 5.349 9.187 6.518 1.00 0.15 N ATOM 1135 CA THR A 77 6.057 8.012 7.013 1.00 0.13 C ATOM 1136 C THR A 77 5.091 6.852 7.106 1.00 0.10 C ATOM 1137 O THR A 77 5.159 6.016 8.000 1.00 0.11 O ATOM 1138 CB THR A 77 6.714 8.278 8.379 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.765 8.852 9.283 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.899 9.212 8.219 1.00 0.21 C ATOM 0 H THR A 77 4.710 9.610 7.191 1.00 0.15 H new ATOM 0 HA THR A 77 6.857 7.769 6.314 1.00 0.13 H new ATOM 0 HB THR A 77 7.062 7.328 8.786 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.195 9.015 10.149 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.355 9.392 9.193 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.633 8.758 7.553 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.562 10.158 7.796 1.00 0.21 H new ATOM 1148 N LEU A 78 4.194 6.839 6.141 1.00 0.08 N ATOM 1149 CA LEU A 78 3.129 5.855 6.017 1.00 0.06 C ATOM 1150 C LEU A 78 3.656 4.424 6.176 1.00 0.05 C ATOM 1151 O LEU A 78 3.233 3.688 7.068 1.00 0.06 O ATOM 1152 CB LEU A 78 2.501 6.068 4.636 1.00 0.06 C ATOM 1153 CG LEU A 78 1.285 5.228 4.265 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.694 3.986 3.501 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.473 4.893 5.500 1.00 0.09 C ATOM 0 H LEU A 78 4.183 7.535 5.395 1.00 0.08 H new ATOM 0 HA LEU A 78 2.390 5.986 6.808 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.218 7.118 4.556 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.272 5.888 3.887 1.00 0.06 H new ATOM 0 HG LEU A 78 0.648 5.814 3.602 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.807 3.405 3.249 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.210 4.275 2.586 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.360 3.382 4.118 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.391 4.293 5.215 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.091 4.331 6.200 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.135 5.814 5.974 1.00 0.09 H new ATOM 1167 N ILE A 79 4.584 4.048 5.314 1.00 0.05 N ATOM 1168 CA ILE A 79 5.138 2.696 5.311 1.00 0.05 C ATOM 1169 C ILE A 79 6.155 2.479 6.424 1.00 0.06 C ATOM 1170 O ILE A 79 6.795 1.431 6.502 1.00 0.07 O ATOM 1171 CB ILE A 79 5.808 2.413 3.966 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.026 3.301 3.769 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.843 2.634 2.825 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.540 3.274 2.358 1.00 0.05 C ATOM 0 H ILE A 79 4.976 4.662 4.600 1.00 0.05 H new ATOM 0 HA ILE A 79 4.306 2.012 5.479 1.00 0.05 H new ATOM 0 HB ILE A 79 6.122 1.369 3.972 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.771 4.326 4.039 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.818 2.980 4.446 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.344 2.426 1.879 1.00 0.04 H new ATOM 0 HG22 ILE A 79 3.988 1.967 2.937 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.500 3.669 2.834 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.410 3.926 2.275 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.823 2.255 2.093 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.760 3.621 1.680 1.00 0.05 H new ATOM 1186 N PHE A 80 6.302 3.467 7.275 1.00 0.08 N ATOM 1187 CA PHE A 80 7.171 3.351 8.426 1.00 0.10 C ATOM 1188 C PHE A 80 6.323 3.455 9.673 1.00 0.12 C ATOM 1189 O PHE A 80 6.785 3.260 10.793 1.00 0.19 O ATOM 1190 CB PHE A 80 8.256 4.422 8.375 1.00 0.11 C ATOM 1191 CG PHE A 80 9.128 4.288 7.159 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.413 5.385 6.368 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.639 3.050 6.793 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.193 5.252 5.235 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.419 2.909 5.664 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.696 4.013 4.883 1.00 0.14 C ATOM 0 H PHE A 80 5.828 4.367 7.192 1.00 0.08 H new ATOM 0 HA PHE A 80 7.681 2.388 8.431 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.791 5.408 8.380 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.873 4.355 9.271 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.023 6.355 6.638 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.423 2.184 7.401 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.410 6.116 4.624 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.811 1.940 5.393 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.305 3.909 3.997 1.00 0.14 H new ATOM 1206 N ASP A 81 5.060 3.772 9.438 1.00 0.11 N ATOM 1207 CA ASP A 81 4.034 3.709 10.452 1.00 0.13 C ATOM 1208 C ASP A 81 3.467 2.310 10.429 1.00 0.10 C ATOM 1209 O ASP A 81 3.180 1.699 11.456 1.00 0.12 O ATOM 1210 CB ASP A 81 2.919 4.699 10.141 1.00 0.18 C ATOM 1211 CG ASP A 81 2.137 5.107 11.371 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.891 5.044 11.330 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.760 5.503 12.375 1.00 0.82 O ATOM 0 H ASP A 81 4.721 4.083 8.528 1.00 0.11 H new ATOM 0 HA ASP A 81 4.454 3.956 11.427 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.347 5.588 9.677 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.239 4.256 9.414 1.00 0.18 H new ATOM 1218 N HIS A 82 3.322 1.827 9.207 1.00 0.06 N ATOM 1219 CA HIS A 82 2.825 0.510 8.926 1.00 0.05 C ATOM 1220 C HIS A 82 3.907 -0.223 8.160 1.00 0.05 C ATOM 1221 O HIS A 82 4.151 0.054 6.990 1.00 0.05 O ATOM 1222 CB HIS A 82 1.530 0.617 8.122 1.00 0.05 C ATOM 1223 CG HIS A 82 0.580 1.606 8.723 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.433 2.930 8.491 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.288 1.299 9.741 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.511 3.398 9.371 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.929 2.388 10.114 1.00 0.11 N flip ATOM 0 H HIS A 82 3.555 2.360 8.369 1.00 0.06 H new ATOM 0 HA HIS A 82 2.593 -0.040 9.838 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.761 0.912 7.098 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.052 -0.361 8.072 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.424 0.317 10.170 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.854 4.419 9.444 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.630 2.442 10.853 1.00 0.11 H new ATOM 1236 N PRO A 83 4.569 -1.154 8.835 1.00 0.05 N ATOM 1237 CA PRO A 83 5.865 -1.689 8.414 1.00 0.06 C ATOM 1238 C PRO A 83 5.857 -2.366 7.055 1.00 0.05 C ATOM 1239 O PRO A 83 6.777 -2.183 6.264 1.00 0.06 O ATOM 1240 CB PRO A 83 6.208 -2.704 9.511 1.00 0.08 C ATOM 1241 CG PRO A 83 4.900 -3.040 10.143 1.00 0.09 C ATOM 1242 CD PRO A 83 4.084 -1.785 10.065 1.00 0.06 C ATOM 0 HA PRO A 83 6.589 -0.883 8.297 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.685 -3.591 9.094 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.901 -2.281 10.238 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.410 -3.860 9.618 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.034 -3.358 11.177 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.017 -2.000 10.015 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.240 -1.147 10.935 1.00 0.06 H new ATOM 1250 N THR A 84 4.833 -3.143 6.777 1.00 0.04 N ATOM 1251 CA THR A 84 4.825 -3.952 5.594 1.00 0.04 C ATOM 1252 C THR A 84 3.699 -3.540 4.681 1.00 0.03 C ATOM 1253 O THR A 84 2.738 -2.919 5.121 1.00 0.03 O ATOM 1254 CB THR A 84 4.678 -5.432 5.966 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.450 -5.636 6.683 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.844 -5.884 6.830 1.00 0.07 C ATOM 0 H THR A 84 3.999 -3.227 7.358 1.00 0.04 H new ATOM 0 HA THR A 84 5.771 -3.808 5.072 1.00 0.04 H new ATOM 0 HB THR A 84 4.669 -6.018 5.047 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.500 -6.476 7.185 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.722 -6.937 7.084 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.777 -5.748 6.282 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.871 -5.291 7.744 1.00 0.07 H new ATOM 1264 N PRO A 85 3.807 -3.868 3.391 1.00 0.04 N ATOM 1265 CA PRO A 85 2.720 -3.662 2.439 1.00 0.03 C ATOM 1266 C PRO A 85 1.477 -4.400 2.893 1.00 0.04 C ATOM 1267 O PRO A 85 0.366 -4.127 2.458 1.00 0.04 O ATOM 1268 CB PRO A 85 3.254 -4.253 1.132 1.00 0.04 C ATOM 1269 CG PRO A 85 4.735 -4.305 1.292 1.00 0.05 C ATOM 1270 CD PRO A 85 5.000 -4.450 2.760 1.00 0.04 C ATOM 0 HA PRO A 85 2.438 -2.614 2.338 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.844 -5.247 0.955 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.973 -3.635 0.279 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.156 -5.144 0.737 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.199 -3.399 0.902 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.132 -5.495 3.041 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.907 -3.923 3.057 1.00 0.04 H new ATOM 1278 N HIS A 86 1.693 -5.321 3.801 1.00 0.04 N ATOM 1279 CA HIS A 86 0.613 -6.031 4.448 1.00 0.04 C ATOM 1280 C HIS A 86 -0.066 -5.094 5.434 1.00 0.04 C ATOM 1281 O HIS A 86 -1.280 -4.924 5.413 1.00 0.06 O ATOM 1282 CB HIS A 86 1.175 -7.274 5.146 1.00 0.06 C ATOM 1283 CG HIS A 86 0.422 -7.715 6.371 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.456 -8.774 6.390 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.447 -7.227 7.634 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.935 -8.921 7.611 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.404 -7.995 8.387 1.00 0.16 N ATOM 0 H HIS A 86 2.623 -5.601 4.113 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.128 -6.360 3.719 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.189 -8.097 4.432 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.210 -7.077 5.426 1.00 0.06 H new ATOM 0 HD2 HIS A 86 1.030 -6.388 7.984 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.644 -9.674 7.923 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.595 -7.871 9.381 1.00 0.16 H new ATOM 1296 N ALA A 87 0.756 -4.451 6.255 1.00 0.03 N ATOM 1297 CA ALA A 87 0.279 -3.553 7.299 1.00 0.03 C ATOM 1298 C ALA A 87 -0.275 -2.292 6.686 1.00 0.03 C ATOM 1299 O ALA A 87 -1.106 -1.597 7.267 1.00 0.06 O ATOM 1300 CB ALA A 87 1.410 -3.204 8.251 1.00 0.04 C ATOM 0 H ALA A 87 1.772 -4.538 6.215 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.511 -4.058 7.855 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.039 -2.533 9.026 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.791 -4.115 8.712 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.212 -2.714 7.699 1.00 0.04 H new ATOM 1306 N VAL A 88 0.195 -2.018 5.499 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.193 -0.836 4.779 1.00 0.03 C ATOM 1308 C VAL A 88 -1.477 -1.078 4.023 1.00 0.03 C ATOM 1309 O VAL A 88 -2.376 -0.245 4.037 1.00 0.04 O ATOM 1310 CB VAL A 88 0.906 -0.420 3.801 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.411 0.659 2.868 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.153 0.027 4.544 1.00 0.03 C ATOM 0 H VAL A 88 0.860 -2.611 5.003 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.349 -0.034 5.501 1.00 0.03 H new ATOM 0 HB VAL A 88 1.172 -1.289 3.199 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.209 0.940 2.181 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.442 0.286 2.301 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.108 1.531 3.448 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.920 0.318 3.826 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.911 0.878 5.181 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.524 -0.793 5.159 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.564 -2.220 3.371 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.764 -2.562 2.636 1.00 0.04 C ATOM 1324 C ALA A 89 -3.961 -2.618 3.561 1.00 0.04 C ATOM 1325 O ALA A 89 -5.021 -2.120 3.212 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.604 -3.874 1.902 1.00 0.04 C ATOM 0 H ALA A 89 -0.824 -2.922 3.335 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.932 -1.780 1.896 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.522 -4.102 1.360 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.776 -3.798 1.197 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.398 -4.669 2.619 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.796 -3.186 4.755 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.899 -3.228 5.705 1.00 0.05 C ATOM 1334 C GLU A 90 -5.156 -1.830 6.245 1.00 0.05 C ATOM 1335 O GLU A 90 -6.277 -1.474 6.600 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.593 -4.203 6.836 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.225 -3.995 7.446 1.00 0.11 C ATOM 1338 CD GLU A 90 -2.894 -5.024 8.499 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -2.770 -4.654 9.682 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.756 -6.210 8.146 1.00 0.30 O ATOM 0 H GLU A 90 -2.929 -3.614 5.080 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.798 -3.579 5.198 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.350 -4.098 7.613 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.664 -5.223 6.458 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.472 -4.031 6.659 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.176 -3.000 7.888 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.100 -1.032 6.276 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.205 0.361 6.636 1.00 0.05 C ATOM 1349 C HIS A 91 -5.028 1.115 5.599 1.00 0.05 C ATOM 1350 O HIS A 91 -5.620 2.154 5.892 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.810 0.978 6.780 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.826 2.468 6.830 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.239 3.187 7.927 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.504 3.371 5.886 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.173 4.474 7.654 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.728 4.616 6.418 1.00 0.09 N ATOM 0 H HIS A 91 -3.153 -1.336 6.052 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.714 0.439 7.597 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.343 0.596 7.688 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.190 0.656 5.943 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.137 3.156 4.893 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.438 5.277 8.326 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.576 5.504 5.939 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.057 0.591 4.388 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.816 1.198 3.314 1.00 0.06 C ATOM 1367 C LEU A 92 -7.298 0.900 3.471 1.00 0.08 C ATOM 1368 O LEU A 92 -8.129 1.559 2.865 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.275 0.740 1.956 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.183 1.649 1.373 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.268 2.178 2.465 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.366 0.908 0.337 1.00 0.09 C ATOM 0 H LEU A 92 -4.560 -0.259 4.124 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.700 2.281 3.363 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.875 -0.269 2.058 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.102 0.685 1.248 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.680 2.494 0.896 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.505 2.818 2.022 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.853 2.754 3.183 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.789 1.342 2.975 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.598 1.570 -0.063 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.893 0.041 0.799 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.018 0.578 -0.472 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.610 -0.061 4.336 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.999 -0.417 4.637 1.00 0.10 C ATOM 1386 C LEU A 93 -9.555 0.598 5.595 1.00 0.11 C ATOM 1387 O LEU A 93 -10.734 0.937 5.569 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.111 -1.791 5.287 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.939 -3.009 4.379 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.851 -2.786 3.348 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.604 -4.213 5.228 1.00 0.42 C ATOM 0 H LEU A 93 -6.918 -0.611 4.845 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.551 -0.436 3.697 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.365 -1.852 6.079 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.089 -1.860 5.764 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.873 -3.175 3.842 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.757 -3.672 2.721 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.108 -1.928 2.727 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.904 -2.597 3.853 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.480 -5.086 4.588 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.678 -4.028 5.773 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.412 -4.395 5.937 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.664 1.088 6.432 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.994 2.085 7.426 1.00 0.13 C ATOM 1405 C GLU A 94 -9.522 3.346 6.760 1.00 0.14 C ATOM 1406 O GLU A 94 -10.302 4.103 7.341 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.737 2.393 8.222 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.306 1.261 9.142 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.431 0.766 10.027 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.645 -0.460 10.095 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -9.113 1.603 10.657 1.00 0.64 O ATOM 0 H GLU A 94 -7.685 0.803 6.441 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.774 1.708 8.088 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.925 2.617 7.530 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.905 3.290 8.818 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.931 0.433 8.541 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.480 1.601 9.767 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.091 3.549 5.528 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.470 4.703 4.746 1.00 0.14 C ATOM 1420 C GLN A 95 -10.833 4.489 4.101 1.00 0.15 C ATOM 1421 O GLN A 95 -11.515 5.435 3.712 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.420 4.884 3.663 1.00 0.13 C ATOM 1423 CG GLN A 95 -7.009 4.624 4.148 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.534 5.663 5.129 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.915 6.833 5.060 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.721 5.233 6.067 1.00 0.13 N ATOM 0 H GLN A 95 -8.463 2.910 5.041 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.533 5.584 5.385 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.642 4.211 2.835 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.481 5.900 3.273 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.965 3.641 4.616 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.333 4.601 3.293 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.433 4.255 6.083 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.378 5.878 6.779 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.211 3.228 4.001 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.375 2.807 3.248 1.00 0.19 C ATOM 1437 C ILE A 96 -13.685 3.083 3.985 1.00 0.24 C ATOM 1438 O ILE A 96 -13.789 2.920 5.203 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.207 1.319 2.921 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.870 1.153 2.226 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.325 0.767 2.064 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.783 1.843 0.880 1.00 0.19 C ATOM 0 H ILE A 96 -10.711 2.459 4.447 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.440 3.389 2.329 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.245 0.751 3.850 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.085 1.543 2.874 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.672 0.090 2.091 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.146 -0.290 1.869 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.275 0.884 2.586 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.361 1.309 1.119 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.796 1.676 0.449 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.544 1.437 0.213 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.947 2.913 1.008 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.691 3.519 3.222 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.988 3.966 3.738 1.00 0.33 C ATOM 1456 C PRO A 97 -16.927 2.825 4.145 1.00 0.35 C ATOM 1457 O PRO A 97 -17.806 2.425 3.380 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.568 4.716 2.544 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.025 3.982 1.376 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.627 3.624 1.756 1.00 0.28 C ATOM 0 HA PRO A 97 -15.875 4.551 4.651 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.658 4.704 2.554 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.260 5.762 2.539 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.615 3.091 1.161 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.043 4.601 0.479 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.314 2.685 1.299 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.916 4.386 1.438 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.736 2.301 5.346 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.667 1.323 5.895 1.00 0.39 C ATOM 1470 C GLY A 98 -17.466 -0.079 5.350 1.00 0.38 C ATOM 1471 O GLY A 98 -17.306 -1.028 6.117 1.00 0.42 O ATOM 0 H GLY A 98 -15.952 2.533 5.956 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.560 1.301 6.980 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.686 1.644 5.681 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.488 -0.206 4.026 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.272 -1.487 3.346 1.00 0.34 C ATOM 1477 C ILE A 99 -15.958 -2.137 3.754 1.00 0.37 C ATOM 1478 O ILE A 99 -15.813 -3.358 3.686 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.244 -1.320 1.819 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.728 0.071 1.459 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.615 -1.576 1.219 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.869 0.101 0.221 1.00 0.29 C ATOM 0 H ILE A 99 -17.656 0.574 3.391 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.108 -2.119 3.644 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.564 -2.059 1.396 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.578 0.738 1.316 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.153 0.463 2.298 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.568 -1.451 0.137 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.931 -2.593 1.454 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.332 -0.868 1.635 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.541 1.123 0.030 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.998 -0.538 0.367 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.446 -0.260 -0.631 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.999 -1.316 4.135 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.708 -1.817 4.522 1.00 0.28 C ATOM 1496 C GLY A 100 -13.559 -1.885 6.027 1.00 0.56 C ATOM 1497 O GLY A 100 -13.891 -2.931 6.616 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.145 -0.880 6.636 1.00 1.31 O ATOM 0 H GLY A 100 -15.095 -0.302 4.183 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.561 -2.810 4.097 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.930 -1.175 4.108 1.00 0.28 H new