USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=26 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= -1.87 F(o=-6.2!,f=-5.5) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -3.35! K(o=-5.5!,f=-6.9) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.238 X(o=-5.5,f=-5.5) USER MOD Set 2.1: A 45 THR OG1 : rot -113:sc= 0.984 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.105 X(o=0.88,f=1.2) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot 53:sc= 0.172 USER MOD Set 4.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 65 HIS :FLIP no HD1:sc= -1.48 F(o=-2.7,f=-1.5) 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= -3.88! C(o=-3.9!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -17:sc= -0.619! USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0151) USER MOD Single : A 30 GLN : amide:sc= -2.46! C(o=-2.5!,f=-5.3!) USER MOD Single : A 39 SER OG : rot -42:sc= 0.63 USER MOD Single : A 40 THR OG1 : rot 21:sc= 0.822 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 149:sc= -0.119 (180deg=-0.687) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -75:sc= -2.16! USER MOD Single : A 67 GLN :FLIP amide:sc= -3.55! C(o=-5.8!,f=-3.6!) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.334 USER MOD Single : A 70 THR OG1 : rot -68:sc= 1.51 USER MOD Single : A 73 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0154 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -163:sc= -1.04 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.0445 F(o=-0.55,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.303 5.391 -6.906 1.00 0.30 N ATOM 60 CA LEU A 6 -11.418 4.619 -7.761 1.00 0.23 C ATOM 61 C LEU A 6 -11.148 3.236 -7.174 1.00 0.22 C ATOM 62 O LEU A 6 -11.435 2.212 -7.797 1.00 0.31 O ATOM 63 CB LEU A 6 -10.106 5.382 -7.934 1.00 0.21 C ATOM 64 CG LEU A 6 -8.933 4.566 -8.473 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.263 3.981 -9.836 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.691 5.437 -8.548 1.00 0.29 C ATOM 0 HA LEU A 6 -11.898 4.478 -8.729 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.281 6.221 -8.607 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.821 5.801 -6.969 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.741 3.737 -7.792 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.413 3.404 -10.200 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.134 3.331 -9.752 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.480 4.788 -10.536 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.857 4.850 -8.933 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.878 6.281 -9.212 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.445 5.807 -7.552 1.00 0.29 H new ATOM 78 N LEU A 7 -10.592 3.212 -5.977 1.00 0.16 N ATOM 79 CA LEU A 7 -10.283 1.959 -5.318 1.00 0.15 C ATOM 80 C LEU A 7 -11.476 1.466 -4.531 1.00 0.20 C ATOM 81 O LEU A 7 -11.693 0.277 -4.398 1.00 0.22 O ATOM 82 CB LEU A 7 -9.092 2.129 -4.388 1.00 0.14 C ATOM 83 CG LEU A 7 -7.958 1.136 -4.625 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.429 -0.258 -4.261 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.501 1.180 -6.075 1.00 0.19 C ATOM 0 H LEU A 7 -10.346 4.045 -5.443 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.035 1.224 -6.084 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.702 3.141 -4.499 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.434 2.031 -3.358 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.109 1.406 -3.997 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.621 -0.970 -4.429 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.720 -0.281 -3.211 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.284 -0.526 -4.881 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.692 0.465 -6.223 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.336 0.924 -6.728 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.147 2.183 -6.315 1.00 0.19 H new ATOM 97 N THR A 8 -12.249 2.394 -4.023 1.00 0.24 N ATOM 98 CA THR A 8 -13.420 2.080 -3.215 1.00 0.31 C ATOM 99 C THR A 8 -14.395 1.177 -3.976 1.00 0.35 C ATOM 100 O THR A 8 -15.022 0.291 -3.391 1.00 0.38 O ATOM 101 CB THR A 8 -14.106 3.382 -2.767 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.322 4.006 -1.742 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.525 3.150 -2.268 1.00 0.45 C ATOM 0 H THR A 8 -12.090 3.393 -4.154 1.00 0.24 H new ATOM 0 HA THR A 8 -13.096 1.531 -2.331 1.00 0.31 H new ATOM 0 HB THR A 8 -14.176 4.034 -3.637 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.757 4.836 -1.457 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.964 4.100 -1.964 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.124 2.712 -3.066 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.504 2.471 -1.416 1.00 0.45 H new ATOM 111 N SER A 9 -14.472 1.370 -5.288 1.00 0.36 N ATOM 112 CA SER A 9 -15.289 0.524 -6.144 1.00 0.42 C ATOM 113 C SER A 9 -14.733 -0.908 -6.187 1.00 0.39 C ATOM 114 O SER A 9 -15.450 -1.859 -6.510 1.00 0.43 O ATOM 115 CB SER A 9 -15.360 1.141 -7.541 1.00 0.49 C ATOM 116 OG SER A 9 -16.236 2.256 -7.559 1.00 1.16 O ATOM 0 H SER A 9 -13.974 2.110 -5.783 1.00 0.36 H new ATOM 0 HA SER A 9 -16.298 0.463 -5.737 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.364 1.451 -7.857 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.703 0.393 -8.256 1.00 0.49 H new ATOM 0 HG SER A 9 -16.264 2.635 -8.462 1.00 1.16 H new ATOM 122 N LYS A 10 -13.453 -1.046 -5.849 1.00 0.33 N ATOM 123 CA LYS A 10 -12.820 -2.349 -5.680 1.00 0.31 C ATOM 124 C LYS A 10 -13.268 -2.971 -4.370 1.00 0.28 C ATOM 125 O LYS A 10 -13.876 -4.037 -4.354 1.00 0.29 O ATOM 126 CB LYS A 10 -11.290 -2.208 -5.652 1.00 0.27 C ATOM 127 CG LYS A 10 -10.526 -3.524 -5.590 1.00 0.34 C ATOM 128 CD LYS A 10 -10.637 -4.319 -6.882 1.00 0.75 C ATOM 129 CE LYS A 10 -11.655 -5.444 -6.772 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.762 -6.227 -8.034 1.00 0.77 N ATOM 0 H LYS A 10 -12.827 -0.258 -5.685 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.112 -2.980 -6.519 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.974 -1.663 -6.541 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -11.011 -1.602 -4.790 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.476 -3.322 -5.380 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.907 -4.124 -4.763 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.921 -3.651 -7.695 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.662 -4.735 -7.137 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.373 -6.109 -5.956 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.630 -5.027 -6.521 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.466 -6.983 -7.915 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -12.056 -5.599 -8.809 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.838 -6.647 -8.261 1.00 0.77 H new ATOM 144 N LEU A 11 -12.976 -2.271 -3.273 1.00 0.24 N ATOM 145 CA LEU A 11 -13.208 -2.799 -1.926 1.00 0.23 C ATOM 146 C LEU A 11 -14.673 -3.112 -1.688 1.00 0.27 C ATOM 147 O LEU A 11 -15.003 -3.972 -0.873 1.00 0.28 O ATOM 148 CB LEU A 11 -12.718 -1.829 -0.845 1.00 0.21 C ATOM 149 CG LEU A 11 -11.229 -1.483 -0.882 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.433 -2.646 -1.438 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.985 -0.234 -1.700 1.00 0.19 C ATOM 0 H LEU A 11 -12.577 -1.333 -3.290 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.635 -3.724 -1.859 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.288 -0.904 -0.929 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.947 -2.257 0.131 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.898 -1.289 0.138 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.375 -2.386 -1.459 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.579 -3.522 -0.806 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.772 -2.868 -2.450 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.919 -0.009 -1.711 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.333 -0.394 -2.721 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.528 0.602 -1.259 1.00 0.19 H new ATOM 163 N ALA A 12 -15.542 -2.415 -2.397 1.00 0.30 N ATOM 164 CA ALA A 12 -16.976 -2.671 -2.323 1.00 0.35 C ATOM 165 C ALA A 12 -17.285 -4.119 -2.700 1.00 0.36 C ATOM 166 O ALA A 12 -18.261 -4.705 -2.231 1.00 0.40 O ATOM 167 CB ALA A 12 -17.720 -1.716 -3.240 1.00 0.38 C ATOM 0 H ALA A 12 -15.282 -1.663 -3.035 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.307 -2.508 -1.297 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.790 -1.913 -3.179 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.522 -0.689 -2.933 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.382 -1.860 -4.266 1.00 0.38 H new ATOM 173 N GLY A 13 -16.430 -4.686 -3.540 1.00 0.35 N ATOM 174 CA GLY A 13 -16.600 -6.053 -3.979 1.00 0.37 C ATOM 175 C GLY A 13 -15.914 -7.056 -3.065 1.00 0.34 C ATOM 176 O GLY A 13 -16.116 -8.261 -3.202 1.00 0.38 O ATOM 0 H GLY A 13 -15.613 -4.215 -3.928 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.664 -6.284 -4.030 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.203 -6.157 -4.989 1.00 0.37 H new ATOM 180 N LEU A 14 -15.105 -6.565 -2.132 1.00 0.29 N ATOM 181 CA LEU A 14 -14.381 -7.425 -1.218 1.00 0.26 C ATOM 182 C LEU A 14 -14.980 -7.404 0.160 1.00 0.26 C ATOM 183 O LEU A 14 -15.935 -6.683 0.451 1.00 0.29 O ATOM 184 CB LEU A 14 -12.932 -6.984 -1.063 1.00 0.23 C ATOM 185 CG LEU A 14 -12.022 -7.210 -2.253 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.506 -8.381 -3.084 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.911 -5.938 -3.051 1.00 0.24 C ATOM 0 H LEU A 14 -14.937 -5.569 -1.993 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.440 -8.424 -1.650 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.923 -5.920 -0.825 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.507 -7.506 -0.206 1.00 0.23 H new ATOM 0 HG LEU A 14 -11.022 -7.471 -1.907 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.838 -8.525 -3.933 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.515 -9.283 -2.472 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.514 -8.178 -3.446 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.256 -6.101 -3.907 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.899 -5.641 -3.402 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.497 -5.149 -2.423 1.00 0.24 H new ATOM 199 N THR A 15 -14.396 -8.225 0.988 1.00 0.25 N ATOM 200 CA THR A 15 -14.577 -8.152 2.409 1.00 0.26 C ATOM 201 C THR A 15 -13.326 -7.505 2.955 1.00 0.24 C ATOM 202 O THR A 15 -12.339 -7.445 2.229 1.00 0.21 O ATOM 203 CB THR A 15 -14.749 -9.558 3.003 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.515 -10.283 2.896 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.834 -10.311 2.250 1.00 0.31 C ATOM 0 H THR A 15 -13.772 -8.974 0.689 1.00 0.25 H new ATOM 0 HA THR A 15 -15.470 -7.582 2.666 1.00 0.26 H new ATOM 0 HB THR A 15 -15.032 -9.465 4.052 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.628 -11.179 3.277 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.949 -11.307 2.678 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.776 -9.769 2.332 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.555 -10.397 1.200 1.00 0.31 H new ATOM 213 N ALA A 16 -13.341 -7.027 4.189 1.00 0.26 N ATOM 214 CA ALA A 16 -12.178 -6.336 4.748 1.00 0.26 C ATOM 215 C ALA A 16 -10.890 -7.105 4.470 1.00 0.23 C ATOM 216 O ALA A 16 -9.877 -6.518 4.115 1.00 0.23 O ATOM 217 CB ALA A 16 -12.360 -6.119 6.241 1.00 0.31 C ATOM 0 H ALA A 16 -14.137 -7.101 4.823 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.096 -5.365 4.260 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.487 -5.604 6.643 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.250 -5.514 6.415 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.473 -7.083 6.738 1.00 0.31 H new ATOM 223 N THR A 17 -10.964 -8.424 4.571 1.00 0.24 N ATOM 224 CA THR A 17 -9.823 -9.290 4.338 1.00 0.24 C ATOM 225 C THR A 17 -9.366 -9.257 2.876 1.00 0.22 C ATOM 226 O THR A 17 -8.173 -9.159 2.596 1.00 0.28 O ATOM 227 CB THR A 17 -10.162 -10.733 4.742 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.592 -10.769 6.111 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.961 -11.635 4.555 1.00 0.30 C ATOM 0 H THR A 17 -11.819 -8.922 4.817 1.00 0.24 H new ATOM 0 HA THR A 17 -9.003 -8.918 4.952 1.00 0.24 H new ATOM 0 HB THR A 17 -10.968 -11.092 4.102 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.808 -11.691 6.362 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.221 -12.653 4.847 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.657 -11.624 3.508 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.139 -11.279 5.175 1.00 0.30 H new ATOM 237 N GLU A 18 -10.304 -9.333 1.944 1.00 0.20 N ATOM 238 CA GLU A 18 -9.974 -9.295 0.542 1.00 0.19 C ATOM 239 C GLU A 18 -9.562 -7.890 0.132 1.00 0.17 C ATOM 240 O GLU A 18 -8.784 -7.707 -0.800 1.00 0.16 O ATOM 241 CB GLU A 18 -11.158 -9.769 -0.280 1.00 0.23 C ATOM 242 CG GLU A 18 -11.503 -11.228 -0.086 1.00 0.27 C ATOM 243 CD GLU A 18 -12.530 -11.713 -1.085 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.141 -12.389 -2.062 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.729 -11.412 -0.911 1.00 0.43 O ATOM 0 H GLU A 18 -11.301 -9.421 2.142 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.132 -9.962 0.358 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -12.028 -9.164 -0.025 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.947 -9.594 -1.335 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.598 -11.828 -0.178 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.883 -11.378 0.924 1.00 0.27 H new ATOM 252 N GLN A 19 -10.091 -6.903 0.841 1.00 0.16 N ATOM 253 CA GLN A 19 -9.687 -5.520 0.655 1.00 0.16 C ATOM 254 C GLN A 19 -8.222 -5.365 1.019 1.00 0.15 C ATOM 255 O GLN A 19 -7.495 -4.572 0.425 1.00 0.17 O ATOM 256 CB GLN A 19 -10.552 -4.617 1.519 1.00 0.18 C ATOM 257 CG GLN A 19 -12.016 -4.743 1.191 1.00 0.20 C ATOM 258 CD GLN A 19 -12.914 -3.985 2.137 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.565 -3.742 3.286 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.100 -3.654 1.668 1.00 0.24 N ATOM 0 H GLN A 19 -10.806 -7.038 1.555 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.819 -5.235 -0.389 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.395 -4.863 2.569 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.240 -3.581 1.384 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.185 -4.383 0.176 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.294 -5.797 1.206 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.347 -3.877 0.704 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.771 -3.175 2.269 1.00 0.24 H new ATOM 269 N ARG A 20 -7.800 -6.134 2.009 1.00 0.18 N ATOM 270 CA ARG A 20 -6.382 -6.240 2.325 1.00 0.22 C ATOM 271 C ARG A 20 -5.659 -6.853 1.148 1.00 0.18 C ATOM 272 O ARG A 20 -4.690 -6.304 0.646 1.00 0.24 O ATOM 273 CB ARG A 20 -6.140 -7.124 3.546 1.00 0.38 C ATOM 274 CG ARG A 20 -7.137 -6.902 4.651 1.00 0.64 C ATOM 275 CD ARG A 20 -6.761 -7.657 5.911 1.00 0.46 C ATOM 276 NE ARG A 20 -7.681 -7.368 7.008 1.00 0.96 N ATOM 277 CZ ARG A 20 -7.310 -6.897 8.200 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.028 -6.692 8.478 1.00 0.94 N ATOM 279 NH2 ARG A 20 -8.228 -6.639 9.120 1.00 1.77 N ATOM 0 H ARG A 20 -8.412 -6.691 2.605 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.012 -5.238 2.540 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.174 -8.170 3.241 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.137 -6.936 3.929 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.203 -5.837 4.872 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.125 -7.220 4.318 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -6.762 -8.728 5.708 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -5.747 -7.390 6.207 1.00 0.46 H new ATOM 0 HE ARG A 20 -8.675 -7.538 6.852 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -5.315 -6.895 7.777 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.756 -6.332 9.393 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -9.214 -6.801 8.916 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -7.948 -6.279 10.032 1.00 1.77 H new ATOM 293 N ALA A 21 -6.183 -7.983 0.699 1.00 0.19 N ATOM 294 CA ALA A 21 -5.547 -8.789 -0.340 1.00 0.19 C ATOM 295 C ALA A 21 -5.329 -8.014 -1.631 1.00 0.16 C ATOM 296 O ALA A 21 -4.306 -8.176 -2.296 1.00 0.19 O ATOM 297 CB ALA A 21 -6.382 -10.028 -0.616 1.00 0.21 C ATOM 0 H ALA A 21 -7.062 -8.370 1.043 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.564 -9.076 0.033 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.902 -10.625 -1.392 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.468 -10.619 0.296 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.376 -9.730 -0.950 1.00 0.21 H new ATOM 303 N VAL A 22 -6.286 -7.177 -1.986 1.00 0.12 N ATOM 304 CA VAL A 22 -6.232 -6.463 -3.251 1.00 0.12 C ATOM 305 C VAL A 22 -5.156 -5.383 -3.262 1.00 0.08 C ATOM 306 O VAL A 22 -4.452 -5.229 -4.258 1.00 0.10 O ATOM 307 CB VAL A 22 -7.600 -5.855 -3.630 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.587 -6.953 -3.984 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.148 -5.001 -2.499 1.00 0.16 C ATOM 0 H VAL A 22 -7.109 -6.974 -1.419 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.968 -7.207 -4.003 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.456 -5.216 -4.501 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.546 -6.508 -4.249 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.206 -7.525 -4.830 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.718 -7.615 -3.128 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.112 -4.585 -2.792 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.274 -5.615 -1.607 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.452 -4.190 -2.286 1.00 0.16 H new ATOM 319 N THR A 23 -5.010 -4.627 -2.185 1.00 0.06 N ATOM 320 CA THR A 23 -3.936 -3.654 -2.150 1.00 0.04 C ATOM 321 C THR A 23 -2.693 -4.193 -1.480 1.00 0.05 C ATOM 322 O THR A 23 -1.646 -3.600 -1.587 1.00 0.11 O ATOM 323 CB THR A 23 -4.331 -2.303 -1.558 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.177 -1.473 -1.408 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.040 -2.442 -0.232 1.00 0.05 C ATOM 0 H THR A 23 -5.599 -4.665 -1.353 1.00 0.06 H new ATOM 0 HA THR A 23 -3.706 -3.468 -3.199 1.00 0.04 H new ATOM 0 HB THR A 23 -5.029 -1.839 -2.255 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.369 -2.026 -1.451 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.300 -1.454 0.147 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.948 -3.030 -0.365 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.384 -2.943 0.480 1.00 0.05 H new ATOM 333 N ARG A 24 -2.774 -5.349 -0.846 1.00 0.04 N ATOM 334 CA ARG A 24 -1.558 -6.064 -0.465 1.00 0.05 C ATOM 335 C ARG A 24 -0.855 -6.473 -1.750 1.00 0.08 C ATOM 336 O ARG A 24 0.292 -6.912 -1.764 1.00 0.17 O ATOM 337 CB ARG A 24 -1.886 -7.290 0.390 1.00 0.06 C ATOM 338 CG ARG A 24 -0.666 -8.099 0.791 1.00 0.17 C ATOM 339 CD ARG A 24 -0.962 -9.587 0.793 1.00 0.27 C ATOM 340 NE ARG A 24 0.231 -10.381 1.081 1.00 1.17 N ATOM 341 CZ ARG A 24 0.297 -11.706 0.968 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.771 -12.401 0.602 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.436 -12.335 1.229 1.00 2.38 N ATOM 0 H ARG A 24 -3.646 -5.809 -0.586 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.914 -5.424 0.138 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.407 -6.965 1.290 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.572 -7.933 -0.161 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.153 -7.891 0.102 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.334 -7.792 1.783 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.730 -9.803 1.536 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.366 -9.878 -0.177 1.00 0.27 H new ATOM 0 HE ARG A 24 1.069 -9.887 1.389 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.649 -11.921 0.405 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.715 -13.416 0.517 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.258 -11.803 1.515 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.489 -13.350 1.143 1.00 2.38 H new ATOM 357 N LYS A 25 -1.595 -6.298 -2.828 1.00 0.05 N ATOM 358 CA LYS A 25 -1.135 -6.490 -4.162 1.00 0.08 C ATOM 359 C LYS A 25 -0.840 -5.113 -4.788 1.00 0.07 C ATOM 360 O LYS A 25 0.110 -4.965 -5.554 1.00 0.11 O ATOM 361 CB LYS A 25 -2.240 -7.254 -4.903 1.00 0.12 C ATOM 362 CG LYS A 25 -2.281 -7.056 -6.402 1.00 0.22 C ATOM 363 CD LYS A 25 -1.008 -7.534 -7.079 1.00 0.50 C ATOM 364 CE LYS A 25 -1.111 -7.448 -8.594 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.186 -6.044 -9.076 1.00 1.33 N ATOM 0 H LYS A 25 -2.571 -6.006 -2.780 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.211 -7.065 -4.214 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -2.121 -8.318 -4.698 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.203 -6.956 -4.489 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.134 -7.594 -6.815 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.433 -6.000 -6.623 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.166 -6.933 -6.737 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.804 -8.564 -6.786 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -0.247 -7.938 -9.043 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.995 -7.992 -8.927 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.187 -6.034 -10.116 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -2.060 -5.603 -8.725 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.364 -5.512 -8.725 1.00 1.33 H new ATOM 379 N LEU A 26 -1.648 -4.098 -4.435 1.00 0.04 N ATOM 380 CA LEU A 26 -1.462 -2.735 -4.943 1.00 0.04 C ATOM 381 C LEU A 26 -0.267 -2.029 -4.297 1.00 0.04 C ATOM 382 O LEU A 26 0.606 -1.553 -5.012 1.00 0.04 O ATOM 383 CB LEU A 26 -2.764 -1.931 -4.760 1.00 0.04 C ATOM 384 CG LEU A 26 -2.741 -0.446 -5.135 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.197 0.365 -3.977 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.950 -0.202 -6.408 1.00 0.04 C ATOM 0 H LEU A 26 -2.438 -4.201 -3.798 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.233 -2.799 -6.007 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.543 -2.414 -5.350 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.062 -2.009 -3.714 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.762 -0.123 -5.337 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.182 1.421 -4.247 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.833 0.223 -3.103 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.184 0.035 -3.746 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.956 0.863 -6.642 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.922 -0.537 -6.267 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.403 -0.757 -7.230 1.00 0.04 H new ATOM 398 N VAL A 27 -0.221 -1.945 -2.962 1.00 0.04 N ATOM 399 CA VAL A 27 0.902 -1.284 -2.290 1.00 0.04 C ATOM 400 C VAL A 27 2.203 -1.945 -2.725 1.00 0.05 C ATOM 401 O VAL A 27 3.234 -1.297 -2.900 1.00 0.05 O ATOM 402 CB VAL A 27 0.797 -1.304 -0.738 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.571 -2.702 -0.209 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.055 -0.726 -0.108 1.00 0.05 C ATOM 0 H VAL A 27 -0.934 -2.319 -2.336 1.00 0.04 H new ATOM 0 HA VAL A 27 0.878 -0.235 -2.586 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.063 -0.690 -0.469 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.503 -2.673 0.879 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.356 -3.101 -0.620 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.403 -3.341 -0.504 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.962 -0.749 0.978 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.919 -1.318 -0.411 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.187 0.304 -0.439 1.00 0.05 H new ATOM 414 N LEU A 28 2.100 -3.244 -2.930 1.00 0.05 N ATOM 415 CA LEU A 28 3.176 -4.053 -3.436 1.00 0.05 C ATOM 416 C LEU A 28 3.584 -3.567 -4.817 1.00 0.05 C ATOM 417 O LEU A 28 4.753 -3.316 -5.089 1.00 0.06 O ATOM 418 CB LEU A 28 2.684 -5.496 -3.502 1.00 0.06 C ATOM 419 CG LEU A 28 3.713 -6.579 -3.227 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.477 -6.255 -1.968 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.014 -7.922 -3.094 1.00 0.06 C ATOM 0 H LEU A 28 1.246 -3.771 -2.744 1.00 0.05 H new ATOM 0 HA LEU A 28 4.047 -3.984 -2.784 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.869 -5.611 -2.787 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.265 -5.668 -4.493 1.00 0.06 H new ATOM 0 HG LEU A 28 4.419 -6.628 -4.056 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.213 -7.036 -1.778 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.986 -5.298 -2.087 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.785 -6.196 -1.128 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.753 -8.699 -2.897 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.301 -7.881 -2.270 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.486 -8.150 -4.020 1.00 0.06 H new ATOM 433 N ASP A 29 2.589 -3.393 -5.663 1.00 0.04 N ATOM 434 CA ASP A 29 2.793 -2.989 -7.049 1.00 0.05 C ATOM 435 C ASP A 29 3.383 -1.593 -7.105 1.00 0.03 C ATOM 436 O ASP A 29 4.271 -1.303 -7.903 1.00 0.04 O ATOM 437 CB ASP A 29 1.462 -2.997 -7.791 1.00 0.07 C ATOM 438 CG ASP A 29 1.622 -2.827 -9.287 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.068 -3.784 -9.948 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.308 -1.732 -9.806 1.00 0.29 O ATOM 0 H ASP A 29 1.609 -3.527 -5.412 1.00 0.04 H new ATOM 0 HA ASP A 29 3.481 -3.692 -7.519 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.945 -3.935 -7.590 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.831 -2.196 -7.405 1.00 0.07 H new ATOM 445 N GLN A 30 2.860 -0.729 -6.254 1.00 0.03 N ATOM 446 CA GLN A 30 3.340 0.630 -6.141 1.00 0.03 C ATOM 447 C GLN A 30 4.775 0.663 -5.687 1.00 0.03 C ATOM 448 O GLN A 30 5.603 1.350 -6.275 1.00 0.04 O ATOM 449 CB GLN A 30 2.490 1.375 -5.143 1.00 0.03 C ATOM 450 CG GLN A 30 1.017 1.368 -5.484 1.00 0.04 C ATOM 451 CD GLN A 30 0.742 1.872 -6.887 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.542 3.064 -7.106 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.723 0.958 -7.845 1.00 0.06 N ATOM 0 H GLN A 30 2.090 -0.953 -5.623 1.00 0.03 H new ATOM 0 HA GLN A 30 3.276 1.100 -7.122 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.629 0.932 -4.157 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.836 2.407 -5.081 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.629 0.354 -5.383 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.479 1.988 -4.767 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.894 -0.022 -7.619 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.537 1.234 -8.809 1.00 0.06 H new ATOM 462 N ALA A 31 5.053 -0.097 -4.645 1.00 0.02 N ATOM 463 CA ALA A 31 6.398 -0.198 -4.092 1.00 0.03 C ATOM 464 C ALA A 31 7.340 -0.708 -5.149 1.00 0.03 C ATOM 465 O ALA A 31 8.512 -0.340 -5.211 1.00 0.04 O ATOM 466 CB ALA A 31 6.389 -1.137 -2.902 1.00 0.03 C ATOM 0 H ALA A 31 4.358 -0.662 -4.156 1.00 0.02 H new ATOM 0 HA ALA A 31 6.733 0.786 -3.764 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.395 -1.211 -2.490 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.712 -0.752 -2.140 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.053 -2.124 -3.220 1.00 0.03 H new ATOM 472 N ALA A 32 6.786 -1.542 -5.997 1.00 0.03 N ATOM 473 CA ALA A 32 7.495 -2.096 -7.110 1.00 0.04 C ATOM 474 C ALA A 32 7.823 -0.997 -8.102 1.00 0.05 C ATOM 475 O ALA A 32 8.958 -0.873 -8.548 1.00 0.07 O ATOM 476 CB ALA A 32 6.635 -3.176 -7.740 1.00 0.05 C ATOM 0 H ALA A 32 5.818 -1.854 -5.926 1.00 0.03 H new ATOM 0 HA ALA A 32 8.436 -2.541 -6.786 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.161 -3.609 -8.591 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.431 -3.954 -7.004 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.694 -2.741 -8.078 1.00 0.05 H new ATOM 482 N SER A 33 6.832 -0.171 -8.394 1.00 0.05 N ATOM 483 CA SER A 33 6.996 0.945 -9.312 1.00 0.07 C ATOM 484 C SER A 33 8.107 1.870 -8.824 1.00 0.06 C ATOM 485 O SER A 33 8.880 2.416 -9.615 1.00 0.08 O ATOM 486 CB SER A 33 5.666 1.703 -9.409 1.00 0.10 C ATOM 487 OG SER A 33 5.831 2.992 -9.975 1.00 0.69 O ATOM 0 H SER A 33 5.894 -0.254 -8.003 1.00 0.05 H new ATOM 0 HA SER A 33 7.276 0.575 -10.298 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.964 1.128 -10.014 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.228 1.796 -8.415 1.00 0.10 H new ATOM 0 HG SER A 33 4.962 3.443 -10.021 1.00 0.69 H new ATOM 493 N VAL A 34 8.167 2.031 -7.512 1.00 0.04 N ATOM 494 CA VAL A 34 9.174 2.852 -6.880 1.00 0.04 C ATOM 495 C VAL A 34 10.530 2.238 -7.061 1.00 0.05 C ATOM 496 O VAL A 34 11.424 2.799 -7.697 1.00 0.07 O ATOM 497 CB VAL A 34 8.934 2.944 -5.373 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.818 3.999 -4.750 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.495 3.223 -5.083 1.00 0.04 C ATOM 0 H VAL A 34 7.516 1.594 -6.859 1.00 0.04 H new ATOM 0 HA VAL A 34 9.120 3.839 -7.340 1.00 0.04 H new ATOM 0 HB VAL A 34 9.192 1.982 -4.930 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.629 4.045 -3.678 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.864 3.746 -4.923 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.600 4.968 -5.199 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.346 3.284 -4.005 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.208 4.168 -5.543 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.880 2.420 -5.489 1.00 0.04 H new ATOM 509 N LEU A 35 10.647 1.059 -6.491 1.00 0.04 N ATOM 510 CA LEU A 35 11.901 0.365 -6.369 1.00 0.06 C ATOM 511 C LEU A 35 12.556 0.059 -7.711 1.00 0.08 C ATOM 512 O LEU A 35 13.780 0.010 -7.806 1.00 0.12 O ATOM 513 CB LEU A 35 11.642 -0.906 -5.592 1.00 0.05 C ATOM 514 CG LEU A 35 12.003 -0.883 -4.107 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.982 0.527 -3.529 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.016 -1.751 -3.374 1.00 0.06 C ATOM 0 H LEU A 35 9.857 0.551 -6.094 1.00 0.04 H new ATOM 0 HA LEU A 35 12.609 1.010 -5.848 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.584 -1.151 -5.682 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.198 -1.715 -6.066 1.00 0.05 H new ATOM 0 HG LEU A 35 13.020 -1.257 -3.989 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.245 0.491 -2.472 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.702 1.149 -4.061 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.984 0.951 -3.640 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.252 -1.752 -2.310 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.009 -1.362 -3.522 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.071 -2.769 -3.758 1.00 0.06 H new ATOM 528 N GLY A 36 11.756 -0.144 -8.746 1.00 0.08 N ATOM 529 CA GLY A 36 12.327 -0.442 -10.041 1.00 0.11 C ATOM 530 C GLY A 36 11.722 -1.671 -10.664 1.00 0.13 C ATOM 531 O GLY A 36 12.234 -2.205 -11.644 1.00 0.17 O ATOM 0 H GLY A 36 10.737 -0.109 -8.714 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.179 0.409 -10.705 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.403 -0.582 -9.937 1.00 0.11 H new ATOM 535 N TYR A 37 10.625 -2.110 -10.096 1.00 0.11 N ATOM 536 CA TYR A 37 10.031 -3.378 -10.453 1.00 0.14 C ATOM 537 C TYR A 37 8.833 -3.185 -11.366 1.00 0.17 C ATOM 538 O TYR A 37 8.270 -2.093 -11.454 1.00 0.24 O ATOM 539 CB TYR A 37 9.582 -4.094 -9.185 1.00 0.11 C ATOM 540 CG TYR A 37 10.599 -4.103 -8.069 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.225 -4.206 -6.736 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.943 -4.000 -8.364 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.166 -4.205 -5.729 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.892 -3.999 -7.371 1.00 0.13 C ATOM 545 CZ TYR A 37 12.434 -4.140 -5.988 1.00 0.12 C ATOM 546 OH TYR A 37 13.455 -4.091 -5.056 1.00 0.15 O ATOM 0 H TYR A 37 10.118 -1.599 -9.373 1.00 0.11 H new ATOM 0 HA TYR A 37 10.777 -3.971 -10.983 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.669 -3.622 -8.822 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.330 -5.124 -9.436 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.178 -4.288 -6.484 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.255 -3.919 -9.395 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.839 -4.260 -4.701 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.942 -3.897 -7.603 1.00 0.13 H new ATOM 0 HH TYR A 37 14.318 -4.047 -5.518 1.00 0.15 H new ATOM 556 N ALA A 38 8.439 -4.259 -12.026 1.00 0.21 N ATOM 557 CA ALA A 38 7.285 -4.243 -12.906 1.00 0.24 C ATOM 558 C ALA A 38 6.366 -5.422 -12.613 1.00 0.23 C ATOM 559 O ALA A 38 5.315 -5.577 -13.234 1.00 0.26 O ATOM 560 CB ALA A 38 7.742 -4.285 -14.352 1.00 0.33 C ATOM 0 H ALA A 38 8.908 -5.163 -11.968 1.00 0.21 H new ATOM 0 HA ALA A 38 6.727 -3.323 -12.731 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.872 -4.273 -15.009 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.367 -3.417 -14.561 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.315 -5.195 -14.526 1.00 0.33 H new ATOM 566 N SER A 39 6.766 -6.248 -11.657 1.00 0.21 N ATOM 567 CA SER A 39 6.039 -7.467 -11.349 1.00 0.23 C ATOM 568 C SER A 39 6.267 -7.864 -9.885 1.00 0.20 C ATOM 569 O SER A 39 6.197 -9.039 -9.525 1.00 0.25 O ATOM 570 CB SER A 39 6.494 -8.580 -12.309 1.00 0.32 C ATOM 571 OG SER A 39 5.763 -9.782 -12.124 1.00 1.15 O ATOM 0 H SER A 39 7.593 -6.094 -11.080 1.00 0.21 H new ATOM 0 HA SER A 39 4.969 -7.305 -11.483 1.00 0.23 H new ATOM 0 HB2 SER A 39 6.376 -8.240 -13.338 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.556 -8.776 -12.158 1.00 0.32 H new ATOM 0 HG SER A 39 5.654 -9.954 -11.165 1.00 1.15 H new ATOM 577 N THR A 40 6.525 -6.853 -9.044 1.00 0.14 N ATOM 578 CA THR A 40 6.798 -7.050 -7.611 1.00 0.13 C ATOM 579 C THR A 40 7.789 -8.191 -7.371 1.00 0.16 C ATOM 580 O THR A 40 7.563 -9.060 -6.531 1.00 0.22 O ATOM 581 CB THR A 40 5.495 -7.301 -6.813 1.00 0.14 C ATOM 582 OG1 THR A 40 4.752 -8.387 -7.382 1.00 0.18 O ATOM 583 CG2 THR A 40 4.634 -6.048 -6.797 1.00 0.11 C ATOM 0 H THR A 40 6.551 -5.876 -9.336 1.00 0.14 H new ATOM 0 HA THR A 40 7.251 -6.126 -7.251 1.00 0.13 H new ATOM 0 HB THR A 40 5.771 -7.560 -5.791 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.349 -8.943 -7.925 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.722 -6.241 -6.232 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.186 -5.233 -6.328 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.376 -5.771 -7.819 1.00 0.11 H new ATOM 591 N GLU A 41 8.891 -8.150 -8.109 1.00 0.21 N ATOM 592 CA GLU A 41 9.873 -9.236 -8.127 1.00 0.26 C ATOM 593 C GLU A 41 10.441 -9.552 -6.738 1.00 0.25 C ATOM 594 O GLU A 41 10.172 -10.615 -6.181 1.00 0.40 O ATOM 595 CB GLU A 41 11.002 -8.896 -9.111 1.00 0.37 C ATOM 596 CG GLU A 41 11.609 -7.516 -8.902 1.00 0.47 C ATOM 597 CD GLU A 41 12.561 -7.116 -10.004 1.00 1.06 C ATOM 598 OE1 GLU A 41 12.095 -6.554 -11.015 1.00 1.37 O ATOM 599 OE2 GLU A 41 13.776 -7.348 -9.860 1.00 1.58 O ATOM 0 H GLU A 41 9.133 -7.365 -8.713 1.00 0.21 H new ATOM 0 HA GLU A 41 9.356 -10.137 -8.457 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.788 -9.645 -9.019 1.00 0.37 H new ATOM 0 HB3 GLU A 41 10.616 -8.962 -10.128 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.808 -6.779 -8.836 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.138 -7.498 -7.949 1.00 0.47 H new ATOM 606 N SER A 42 11.200 -8.630 -6.175 1.00 0.27 N ATOM 607 CA SER A 42 11.925 -8.888 -4.944 1.00 0.32 C ATOM 608 C SER A 42 11.291 -8.175 -3.759 1.00 0.28 C ATOM 609 O SER A 42 11.982 -7.646 -2.890 1.00 0.41 O ATOM 610 CB SER A 42 13.374 -8.448 -5.126 1.00 0.45 C ATOM 611 OG SER A 42 13.431 -7.203 -5.807 1.00 1.23 O ATOM 0 H SER A 42 11.331 -7.692 -6.553 1.00 0.27 H new ATOM 0 HA SER A 42 11.886 -9.956 -4.729 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.859 -8.361 -4.154 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.922 -9.203 -5.689 1.00 0.45 H new ATOM 0 HG SER A 42 12.860 -6.553 -5.348 1.00 1.23 H new ATOM 617 N LEU A 43 9.973 -8.151 -3.737 1.00 0.16 N ATOM 618 CA LEU A 43 9.251 -7.538 -2.642 1.00 0.12 C ATOM 619 C LEU A 43 8.791 -8.569 -1.634 1.00 0.13 C ATOM 620 O LEU A 43 8.807 -9.772 -1.898 1.00 0.19 O ATOM 621 CB LEU A 43 8.051 -6.778 -3.178 1.00 0.09 C ATOM 622 CG LEU A 43 8.399 -5.522 -3.957 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.175 -4.966 -4.626 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.998 -4.486 -3.033 1.00 0.10 C ATOM 0 H LEU A 43 9.381 -8.549 -4.466 1.00 0.16 H new ATOM 0 HA LEU A 43 9.929 -6.850 -2.137 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.474 -7.442 -3.822 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.406 -6.505 -2.342 1.00 0.09 H new ATOM 0 HG LEU A 43 9.130 -5.780 -4.723 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.441 -4.066 -5.180 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.767 -5.708 -5.312 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.428 -4.720 -3.871 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.244 -3.589 -3.602 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.279 -4.235 -2.253 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.904 -4.886 -2.577 1.00 0.10 H new ATOM 636 N ASP A 44 8.368 -8.080 -0.487 1.00 0.10 N ATOM 637 CA ASP A 44 7.850 -8.929 0.564 1.00 0.12 C ATOM 638 C ASP A 44 6.726 -8.204 1.270 1.00 0.12 C ATOM 639 O ASP A 44 6.835 -7.013 1.556 1.00 0.19 O ATOM 640 CB ASP A 44 8.937 -9.271 1.581 1.00 0.14 C ATOM 641 CG ASP A 44 8.694 -10.599 2.268 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.631 -11.416 2.343 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.559 -10.838 2.732 1.00 0.29 O ATOM 0 H ASP A 44 8.374 -7.086 -0.258 1.00 0.10 H new ATOM 0 HA ASP A 44 7.491 -9.856 0.117 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.904 -9.297 1.079 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.989 -8.482 2.331 1.00 0.14 H new ATOM 648 N THR A 45 5.647 -8.907 1.543 1.00 0.09 N ATOM 649 CA THR A 45 4.548 -8.330 2.286 1.00 0.08 C ATOM 650 C THR A 45 4.709 -8.629 3.765 1.00 0.08 C ATOM 651 O THR A 45 3.987 -8.100 4.604 1.00 0.11 O ATOM 652 CB THR A 45 3.197 -8.862 1.791 1.00 0.09 C ATOM 653 OG1 THR A 45 3.271 -10.278 1.578 1.00 0.15 O ATOM 654 CG2 THR A 45 2.778 -8.174 0.510 1.00 0.09 C ATOM 0 H THR A 45 5.508 -9.878 1.262 1.00 0.09 H new ATOM 0 HA THR A 45 4.565 -7.252 2.128 1.00 0.08 H new ATOM 0 HB THR A 45 2.451 -8.650 2.557 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.183 -10.470 0.621 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.817 -8.570 0.182 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.688 -7.102 0.686 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.527 -8.353 -0.261 1.00 0.09 H new ATOM 662 N HIS A 46 5.677 -9.480 4.071 1.00 0.07 N ATOM 663 CA HIS A 46 5.950 -9.871 5.440 1.00 0.08 C ATOM 664 C HIS A 46 7.195 -9.156 5.955 1.00 0.08 C ATOM 665 O HIS A 46 7.606 -9.353 7.100 1.00 0.12 O ATOM 666 CB HIS A 46 6.161 -11.384 5.537 1.00 0.12 C ATOM 667 CG HIS A 46 4.953 -12.208 5.223 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.437 -13.141 6.092 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.181 -12.261 4.115 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.401 -13.735 5.532 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.221 -13.223 4.330 1.00 0.33 N ATOM 0 H HIS A 46 6.290 -9.915 3.381 1.00 0.07 H new ATOM 0 HA HIS A 46 5.091 -9.591 6.050 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.964 -11.669 4.857 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.496 -11.626 6.546 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.296 -11.660 3.225 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.800 -14.511 5.983 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.492 -13.495 3.670 1.00 0.33 H new ATOM 680 N GLU A 47 7.802 -8.336 5.105 1.00 0.08 N ATOM 681 CA GLU A 47 9.000 -7.601 5.476 1.00 0.08 C ATOM 682 C GLU A 47 8.749 -6.112 5.279 1.00 0.07 C ATOM 683 O GLU A 47 7.950 -5.718 4.426 1.00 0.07 O ATOM 684 CB GLU A 47 10.202 -8.095 4.658 1.00 0.10 C ATOM 685 CG GLU A 47 10.686 -7.143 3.575 1.00 0.12 C ATOM 686 CD GLU A 47 11.764 -7.762 2.707 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.767 -7.517 1.485 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.604 -8.518 3.241 1.00 0.57 O ATOM 0 H GLU A 47 7.481 -8.165 4.152 1.00 0.08 H new ATOM 0 HA GLU A 47 9.236 -7.773 6.526 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.028 -8.293 5.341 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.938 -9.045 4.193 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.843 -6.848 2.950 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.072 -6.235 4.038 1.00 0.12 H new ATOM 695 N SER A 48 9.410 -5.295 6.076 1.00 0.07 N ATOM 696 CA SER A 48 9.105 -3.879 6.129 1.00 0.07 C ATOM 697 C SER A 48 9.810 -3.130 5.008 1.00 0.06 C ATOM 698 O SER A 48 10.914 -3.493 4.610 1.00 0.09 O ATOM 699 CB SER A 48 9.528 -3.315 7.479 1.00 0.11 C ATOM 700 OG SER A 48 9.215 -4.213 8.533 1.00 0.54 O ATOM 0 H SER A 48 10.164 -5.589 6.697 1.00 0.07 H new ATOM 0 HA SER A 48 8.030 -3.750 6.001 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.600 -3.117 7.473 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.028 -2.361 7.650 1.00 0.11 H new ATOM 0 HG SER A 48 9.499 -3.826 9.387 1.00 0.54 H new ATOM 706 N PHE A 49 9.151 -2.074 4.519 1.00 0.05 N ATOM 707 CA PHE A 49 9.650 -1.248 3.408 1.00 0.05 C ATOM 708 C PHE A 49 11.059 -0.754 3.657 1.00 0.06 C ATOM 709 O PHE A 49 11.785 -0.440 2.716 1.00 0.06 O ATOM 710 CB PHE A 49 8.743 -0.051 3.186 1.00 0.05 C ATOM 711 CG PHE A 49 7.346 -0.419 2.807 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.987 -0.505 1.480 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.401 -0.702 3.775 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.715 -0.865 1.119 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.118 -1.059 3.419 1.00 0.05 C ATOM 716 CZ PHE A 49 4.744 -1.058 2.127 1.00 0.04 C ATOM 0 H PHE A 49 8.250 -1.764 4.884 1.00 0.05 H new ATOM 0 HA PHE A 49 9.657 -1.882 2.522 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.717 0.548 4.096 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.169 0.577 2.403 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.717 -0.286 0.715 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.670 -0.643 4.819 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.458 -0.999 0.079 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.408 -1.341 4.183 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.707 -1.204 1.862 1.00 0.04 H new ATOM 726 N LYS A 50 11.404 -0.622 4.923 1.00 0.07 N ATOM 727 CA LYS A 50 12.777 -0.400 5.329 1.00 0.09 C ATOM 728 C LYS A 50 13.700 -1.317 4.557 1.00 0.09 C ATOM 729 O LYS A 50 14.616 -0.874 3.868 1.00 0.13 O ATOM 730 CB LYS A 50 12.909 -0.677 6.821 1.00 0.14 C ATOM 731 CG LYS A 50 14.206 -0.184 7.431 1.00 1.25 C ATOM 732 CD LYS A 50 15.243 -1.280 7.564 1.00 2.09 C ATOM 733 CE LYS A 50 16.271 -1.186 6.459 1.00 2.22 C ATOM 734 NZ LYS A 50 17.038 0.088 6.509 1.00 2.98 N ATOM 0 H LYS A 50 10.741 -0.666 5.697 1.00 0.07 H new ATOM 0 HA LYS A 50 13.053 0.634 5.121 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.074 -0.208 7.342 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.827 -1.751 6.989 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.610 0.620 6.815 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.002 0.239 8.415 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.736 -1.204 8.533 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.755 -2.254 7.531 1.00 2.09 H new ATOM 0 HE2 LYS A 50 16.961 -2.026 6.535 1.00 2.22 H new ATOM 0 HE3 LYS A 50 15.772 -1.270 5.493 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 17.999 -0.071 6.146 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 16.561 0.804 5.924 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 17.091 0.423 7.492 1.00 2.98 H new ATOM 748 N ASP A 51 13.422 -2.597 4.661 1.00 0.10 N ATOM 749 CA ASP A 51 14.240 -3.614 4.022 1.00 0.12 C ATOM 750 C ASP A 51 14.089 -3.549 2.500 1.00 0.12 C ATOM 751 O ASP A 51 14.992 -3.924 1.758 1.00 0.20 O ATOM 752 CB ASP A 51 13.857 -5.003 4.538 1.00 0.18 C ATOM 753 CG ASP A 51 14.920 -6.051 4.259 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.471 -6.611 5.234 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.223 -6.321 3.081 1.00 0.58 O ATOM 0 H ASP A 51 12.629 -2.965 5.186 1.00 0.10 H new ATOM 0 HA ASP A 51 15.284 -3.425 4.271 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.680 -4.950 5.612 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.920 -5.311 4.075 1.00 0.18 H new ATOM 760 N LEU A 52 12.946 -3.040 2.049 1.00 0.08 N ATOM 761 CA LEU A 52 12.663 -2.888 0.625 1.00 0.07 C ATOM 762 C LEU A 52 13.498 -1.761 0.045 1.00 0.08 C ATOM 763 O LEU A 52 13.667 -1.648 -1.169 1.00 0.11 O ATOM 764 CB LEU A 52 11.175 -2.598 0.409 1.00 0.06 C ATOM 765 CG LEU A 52 10.235 -3.809 0.468 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.305 -4.490 1.807 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.806 -3.397 0.205 1.00 0.08 C ATOM 0 H LEU A 52 12.192 -2.722 2.658 1.00 0.08 H new ATOM 0 HA LEU A 52 12.919 -3.818 0.117 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.853 -1.877 1.161 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.057 -2.119 -0.563 1.00 0.06 H new ATOM 0 HG LEU A 52 10.562 -4.504 -0.305 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.628 -5.344 1.817 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.324 -4.833 1.988 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.014 -3.787 2.588 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.160 -4.274 0.252 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.492 -2.673 0.957 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.734 -2.946 -0.785 1.00 0.08 H new ATOM 779 N GLY A 53 14.013 -0.926 0.929 1.00 0.06 N ATOM 780 CA GLY A 53 14.903 0.125 0.521 1.00 0.06 C ATOM 781 C GLY A 53 14.275 1.500 0.578 1.00 0.07 C ATOM 782 O GLY A 53 14.853 2.464 0.075 1.00 0.12 O ATOM 0 H GLY A 53 13.826 -0.962 1.931 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.787 0.111 1.159 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.241 -0.070 -0.497 1.00 0.06 H new ATOM 786 N PHE A 54 13.093 1.611 1.177 1.00 0.05 N ATOM 787 CA PHE A 54 12.420 2.896 1.250 1.00 0.05 C ATOM 788 C PHE A 54 13.058 3.837 2.267 1.00 0.07 C ATOM 789 O PHE A 54 13.736 3.409 3.203 1.00 0.12 O ATOM 790 CB PHE A 54 10.929 2.706 1.519 1.00 0.04 C ATOM 791 CG PHE A 54 10.234 2.102 0.347 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.668 2.910 -0.614 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.175 0.732 0.189 1.00 0.05 C ATOM 794 CE1 PHE A 54 9.060 2.370 -1.719 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.560 0.176 -0.909 1.00 0.06 C ATOM 796 CZ PHE A 54 9.001 0.996 -1.872 1.00 0.04 C ATOM 0 H PHE A 54 12.590 0.837 1.612 1.00 0.05 H new ATOM 0 HA PHE A 54 12.536 3.377 0.279 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.794 2.067 2.392 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.476 3.669 1.756 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.703 3.983 -0.496 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.617 0.089 0.936 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.628 3.017 -2.469 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.514 -0.897 -1.018 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.521 0.566 -2.739 1.00 0.04 H new ATOM 806 N ASP A 55 12.821 5.126 2.053 1.00 0.08 N ATOM 807 CA ASP A 55 13.441 6.195 2.828 1.00 0.12 C ATOM 808 C ASP A 55 12.617 7.472 2.720 1.00 0.09 C ATOM 809 O ASP A 55 11.470 7.434 2.280 1.00 0.08 O ATOM 810 CB ASP A 55 14.863 6.477 2.329 1.00 0.22 C ATOM 811 CG ASP A 55 14.962 6.600 0.815 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.068 6.416 0.255 1.00 1.08 O ATOM 813 OD2 ASP A 55 13.926 6.876 0.173 1.00 1.05 O ATOM 0 H ASP A 55 12.186 5.462 1.329 1.00 0.08 H new ATOM 0 HA ASP A 55 13.484 5.871 3.868 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.223 7.399 2.785 1.00 0.22 H new ATOM 0 HB3 ASP A 55 15.523 5.677 2.664 1.00 0.22 H new ATOM 818 N SER A 56 13.218 8.605 3.079 1.00 0.12 N ATOM 819 CA SER A 56 12.547 9.900 2.984 1.00 0.13 C ATOM 820 C SER A 56 12.546 10.420 1.538 1.00 0.12 C ATOM 821 O SER A 56 12.579 11.623 1.290 1.00 0.14 O ATOM 822 CB SER A 56 13.227 10.903 3.916 1.00 0.18 C ATOM 823 OG SER A 56 13.363 10.363 5.223 1.00 1.18 O ATOM 0 H SER A 56 14.171 8.652 3.439 1.00 0.12 H new ATOM 0 HA SER A 56 11.508 9.775 3.290 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.209 11.165 3.522 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.644 11.823 3.956 1.00 0.18 H new ATOM 0 HG SER A 56 13.802 11.019 5.804 1.00 1.18 H new ATOM 829 N LEU A 57 12.474 9.484 0.601 1.00 0.11 N ATOM 830 CA LEU A 57 12.428 9.763 -0.823 1.00 0.11 C ATOM 831 C LEU A 57 11.465 8.804 -1.507 1.00 0.08 C ATOM 832 O LEU A 57 10.444 9.206 -2.066 1.00 0.08 O ATOM 833 CB LEU A 57 13.809 9.559 -1.416 1.00 0.14 C ATOM 834 CG LEU A 57 14.915 10.368 -0.760 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.273 9.889 -1.234 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.734 11.847 -1.049 1.00 0.21 C ATOM 0 H LEU A 57 12.445 8.488 0.818 1.00 0.11 H new ATOM 0 HA LEU A 57 12.096 10.790 -0.974 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.064 8.501 -1.349 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.774 9.812 -2.476 1.00 0.14 H new ATOM 0 HG LEU A 57 14.859 10.223 0.319 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.054 10.479 -0.755 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.400 8.838 -0.973 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.343 10.005 -2.316 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.535 12.412 -0.572 1.00 0.21 H new ATOM 0 HD22 LEU A 57 14.764 12.014 -2.126 1.00 0.21 H new ATOM 0 HD23 LEU A 57 13.773 12.179 -0.657 1.00 0.21 H new ATOM 848 N THR A 58 11.803 7.524 -1.441 1.00 0.06 N ATOM 849 CA THR A 58 11.036 6.480 -2.103 1.00 0.05 C ATOM 850 C THR A 58 9.700 6.245 -1.422 1.00 0.04 C ATOM 851 O THR A 58 8.676 6.086 -2.086 1.00 0.04 O ATOM 852 CB THR A 58 11.820 5.163 -2.139 1.00 0.05 C ATOM 853 OG1 THR A 58 12.466 4.953 -0.878 1.00 0.07 O ATOM 854 CG2 THR A 58 12.845 5.172 -3.255 1.00 0.07 C ATOM 0 H THR A 58 12.615 7.181 -0.928 1.00 0.06 H new ATOM 0 HA THR A 58 10.853 6.823 -3.121 1.00 0.05 H new ATOM 0 HB THR A 58 11.121 4.348 -2.329 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.239 5.550 -0.803 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.387 4.226 -3.259 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.340 5.304 -4.212 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.546 5.992 -3.098 1.00 0.07 H new ATOM 862 N ALA A 59 9.708 6.216 -0.096 1.00 0.04 N ATOM 863 CA ALA A 59 8.482 6.082 0.667 1.00 0.04 C ATOM 864 C ALA A 59 7.518 7.183 0.298 1.00 0.04 C ATOM 865 O ALA A 59 6.310 6.999 0.307 1.00 0.05 O ATOM 866 CB ALA A 59 8.777 6.149 2.156 1.00 0.04 C ATOM 0 H ALA A 59 10.553 6.284 0.471 1.00 0.04 H new ATOM 0 HA ALA A 59 8.035 5.116 0.433 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.847 6.047 2.716 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.456 5.341 2.429 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.240 7.107 2.392 1.00 0.04 H new ATOM 872 N LEU A 60 8.081 8.331 -0.022 1.00 0.05 N ATOM 873 CA LEU A 60 7.318 9.508 -0.371 1.00 0.07 C ATOM 874 C LEU A 60 6.577 9.310 -1.680 1.00 0.06 C ATOM 875 O LEU A 60 5.386 9.604 -1.765 1.00 0.07 O ATOM 876 CB LEU A 60 8.248 10.721 -0.456 1.00 0.09 C ATOM 877 CG LEU A 60 8.787 11.238 0.889 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.666 11.811 1.720 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.471 10.142 1.684 1.00 0.36 C ATOM 0 H LEU A 60 9.091 8.472 -0.047 1.00 0.05 H new ATOM 0 HA LEU A 60 6.575 9.683 0.407 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.095 10.464 -1.092 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.714 11.533 -0.950 1.00 0.09 H new ATOM 0 HG LEU A 60 9.520 12.012 0.660 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.064 12.172 2.668 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.201 12.638 1.183 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.922 11.038 1.910 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.837 10.550 2.626 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.759 9.342 1.887 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.309 9.746 1.111 1.00 0.36 H new ATOM 891 N GLU A 61 7.265 8.787 -2.688 1.00 0.05 N ATOM 892 CA GLU A 61 6.621 8.525 -3.967 1.00 0.05 C ATOM 893 C GLU A 61 5.754 7.282 -3.886 1.00 0.05 C ATOM 894 O GLU A 61 4.777 7.163 -4.607 1.00 0.06 O ATOM 895 CB GLU A 61 7.637 8.395 -5.099 1.00 0.07 C ATOM 896 CG GLU A 61 8.872 7.605 -4.733 1.00 0.11 C ATOM 897 CD GLU A 61 9.866 7.538 -5.868 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.745 6.626 -6.711 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.776 8.385 -5.916 1.00 0.44 O ATOM 0 H GLU A 61 8.254 8.540 -2.646 1.00 0.05 H new ATOM 0 HA GLU A 61 5.986 9.382 -4.192 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.154 7.919 -5.953 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.939 9.393 -5.418 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.347 8.059 -3.863 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.582 6.594 -4.446 1.00 0.11 H new ATOM 906 N LEU A 62 6.111 6.358 -3.008 1.00 0.04 N ATOM 907 CA LEU A 62 5.271 5.194 -2.755 1.00 0.03 C ATOM 908 C LEU A 62 3.988 5.611 -2.073 1.00 0.04 C ATOM 909 O LEU A 62 2.902 5.193 -2.457 1.00 0.05 O ATOM 910 CB LEU A 62 5.963 4.194 -1.860 1.00 0.03 C ATOM 911 CG LEU A 62 5.064 3.044 -1.434 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.541 2.307 -2.644 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.815 2.115 -0.525 1.00 0.04 C ATOM 0 H LEU A 62 6.971 6.389 -2.461 1.00 0.04 H new ATOM 0 HA LEU A 62 5.064 4.736 -3.722 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.833 3.793 -2.380 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.331 4.706 -0.971 1.00 0.03 H new ATOM 0 HG LEU A 62 4.210 3.446 -0.889 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.899 1.487 -2.321 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.968 2.993 -3.268 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.378 1.909 -3.217 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.164 1.294 -0.225 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.683 1.716 -1.049 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.144 2.659 0.360 1.00 0.04 H new ATOM 925 N ARG A 63 4.139 6.424 -1.048 1.00 0.05 N ATOM 926 CA ARG A 63 3.019 6.986 -0.339 1.00 0.06 C ATOM 927 C ARG A 63 2.148 7.681 -1.355 1.00 0.06 C ATOM 928 O ARG A 63 0.938 7.484 -1.412 1.00 0.08 O ATOM 929 CB ARG A 63 3.544 7.985 0.687 1.00 0.10 C ATOM 930 CG ARG A 63 2.510 8.990 1.158 1.00 0.15 C ATOM 931 CD ARG A 63 3.161 10.310 1.540 1.00 0.43 C ATOM 932 NE ARG A 63 3.918 10.897 0.430 1.00 0.21 N ATOM 933 CZ ARG A 63 3.949 12.202 0.156 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.293 13.064 0.923 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.643 12.647 -0.883 1.00 0.76 N ATOM 0 H ARG A 63 5.048 6.712 -0.685 1.00 0.05 H new ATOM 0 HA ARG A 63 2.444 6.220 0.182 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.923 7.438 1.550 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.388 8.523 0.255 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.777 9.158 0.369 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.970 8.586 2.015 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.392 11.012 1.864 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.827 10.152 2.388 1.00 0.43 H new ATOM 0 HE ARG A 63 4.454 10.269 -0.169 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.762 12.730 1.727 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.320 14.061 0.709 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.154 11.991 -1.474 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.666 13.645 -1.091 1.00 0.76 H new ATOM 949 N ASP A 64 2.824 8.449 -2.195 1.00 0.06 N ATOM 950 CA ASP A 64 2.205 9.147 -3.299 1.00 0.07 C ATOM 951 C ASP A 64 1.471 8.170 -4.206 1.00 0.06 C ATOM 952 O ASP A 64 0.350 8.429 -4.642 1.00 0.07 O ATOM 953 CB ASP A 64 3.278 9.886 -4.082 1.00 0.09 C ATOM 954 CG ASP A 64 2.707 10.861 -5.086 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.771 10.574 -6.298 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.194 11.920 -4.669 1.00 0.39 O ATOM 0 H ASP A 64 3.830 8.604 -2.124 1.00 0.06 H new ATOM 0 HA ASP A 64 1.477 9.860 -2.911 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.922 10.424 -3.387 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.905 9.162 -4.602 1.00 0.09 H new ATOM 961 N HIS A 65 2.106 7.029 -4.462 1.00 0.05 N ATOM 962 CA HIS A 65 1.513 5.984 -5.272 1.00 0.05 C ATOM 963 C HIS A 65 0.247 5.455 -4.633 1.00 0.05 C ATOM 964 O HIS A 65 -0.738 5.261 -5.316 1.00 0.06 O ATOM 965 CB HIS A 65 2.481 4.832 -5.471 1.00 0.04 C ATOM 966 CG HIS A 65 3.648 5.124 -6.358 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.872 4.579 -6.356 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.656 6.068 -7.364 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.604 5.183 -7.341 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.853 6.079 -7.934 1.00 0.05 N flip ATOM 0 H HIS A 65 3.039 6.810 -4.114 1.00 0.05 H new ATOM 0 HA HIS A 65 1.273 6.425 -6.240 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.856 4.521 -4.496 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.933 3.986 -5.886 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.823 6.696 -7.642 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.631 4.959 -7.589 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.141 6.683 -8.704 1.00 0.05 H new ATOM 979 N LEU A 66 0.268 5.238 -3.321 1.00 0.04 N ATOM 980 CA LEU A 66 -0.881 4.661 -2.630 1.00 0.04 C ATOM 981 C LEU A 66 -2.070 5.605 -2.667 1.00 0.05 C ATOM 982 O LEU A 66 -3.203 5.184 -2.841 1.00 0.06 O ATOM 983 CB LEU A 66 -0.526 4.354 -1.181 1.00 0.05 C ATOM 984 CG LEU A 66 0.209 3.030 -0.922 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.115 2.651 -2.075 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.025 3.144 0.345 1.00 0.38 C ATOM 0 H LEU A 66 1.063 5.451 -2.718 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.150 3.738 -3.144 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.092 5.168 -0.801 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.446 4.354 -0.597 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.543 2.247 -0.818 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.615 1.709 -1.850 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.522 2.539 -2.983 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.861 3.432 -2.223 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.546 2.204 0.528 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.753 3.948 0.238 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.365 3.362 1.184 1.00 0.38 H new ATOM 998 N GLN A 67 -1.799 6.882 -2.491 1.00 0.05 N ATOM 999 CA GLN A 67 -2.848 7.901 -2.514 1.00 0.07 C ATOM 1000 C GLN A 67 -3.359 8.080 -3.921 1.00 0.07 C ATOM 1001 O GLN A 67 -4.524 8.370 -4.142 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.307 9.225 -2.015 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.410 9.048 -0.824 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.451 10.197 -0.620 1.00 0.11 C ATOM 1005 OE1 GLN A 67 0.027 10.767 -1.715 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.117 10.548 0.513 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.861 7.248 -2.329 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.660 7.574 -1.865 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.755 9.717 -2.816 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.137 9.880 -1.751 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.023 8.933 0.070 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.841 8.126 -0.941 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.511 10.080 1.329 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.554 11.307 0.635 1.00 0.10 H new ATOM 1015 N THR A 68 -2.465 7.929 -4.869 1.00 0.06 N ATOM 1016 CA THR A 68 -2.805 7.955 -6.263 1.00 0.08 C ATOM 1017 C THR A 68 -3.631 6.723 -6.613 1.00 0.07 C ATOM 1018 O THR A 68 -4.671 6.803 -7.270 1.00 0.09 O ATOM 1019 CB THR A 68 -1.487 7.997 -7.054 1.00 0.11 C ATOM 1020 OG1 THR A 68 -0.961 9.334 -7.070 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.636 7.470 -8.465 1.00 0.10 C ATOM 0 H THR A 68 -1.472 7.783 -4.687 1.00 0.06 H new ATOM 0 HA THR A 68 -3.408 8.828 -6.511 1.00 0.08 H new ATOM 0 HB THR A 68 -0.786 7.337 -6.544 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.351 9.455 -6.312 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.675 7.523 -8.977 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.973 6.434 -8.433 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.367 8.073 -9.003 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.136 5.598 -6.146 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.779 4.313 -6.308 1.00 0.07 C ATOM 1031 C ALA A 69 -5.166 4.279 -5.685 1.00 0.10 C ATOM 1032 O ALA A 69 -6.137 3.921 -6.340 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.904 3.250 -5.684 1.00 0.08 C ATOM 0 H ALA A 69 -2.256 5.550 -5.632 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.906 4.127 -7.374 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.378 2.275 -5.799 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.933 3.242 -6.178 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.770 3.465 -4.624 1.00 0.08 H new ATOM 1039 N THR A 70 -5.255 4.663 -4.422 1.00 0.10 N ATOM 1040 CA THR A 70 -6.495 4.521 -3.673 1.00 0.13 C ATOM 1041 C THR A 70 -7.376 5.750 -3.823 1.00 0.14 C ATOM 1042 O THR A 70 -8.601 5.655 -3.934 1.00 0.16 O ATOM 1043 CB THR A 70 -6.207 4.288 -2.177 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.548 5.434 -1.622 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.319 3.075 -1.996 1.00 0.13 C ATOM 0 H THR A 70 -4.486 5.075 -3.894 1.00 0.10 H new ATOM 0 HA THR A 70 -7.020 3.658 -4.082 1.00 0.13 H new ATOM 0 HB THR A 70 -7.155 4.123 -1.665 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.648 5.511 -2.003 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.124 2.922 -0.935 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.817 2.195 -2.404 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.376 3.233 -2.519 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.728 6.897 -3.851 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.436 8.156 -3.895 1.00 0.15 C ATOM 1055 C GLY A 71 -7.669 8.704 -2.507 1.00 0.19 C ATOM 1056 O GLY A 71 -8.409 9.665 -2.321 1.00 0.31 O ATOM 0 H GLY A 71 -5.711 6.981 -3.844 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.865 8.876 -4.481 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.392 8.020 -4.400 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.030 8.073 -1.535 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.190 8.428 -0.135 1.00 0.17 C ATOM 1062 C LEU A 72 -6.016 9.287 0.323 1.00 0.17 C ATOM 1063 O LEU A 72 -5.179 9.692 -0.485 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.289 7.148 0.712 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.646 6.414 0.700 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.712 7.227 1.414 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.104 6.086 -0.710 1.00 0.32 C ATOM 0 H LEU A 72 -6.385 7.299 -1.695 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.106 9.005 -0.009 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.523 6.453 0.369 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.049 7.403 1.744 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.500 5.474 1.233 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.658 6.687 1.391 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.413 7.390 2.449 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.831 8.189 0.915 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.063 5.570 -0.670 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.211 7.008 -1.281 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.366 5.444 -1.192 1.00 0.32 H new ATOM 1079 N ASN A 73 -5.939 9.538 1.620 1.00 0.18 N ATOM 1080 CA ASN A 73 -4.950 10.456 2.160 1.00 0.20 C ATOM 1081 C ASN A 73 -4.049 9.740 3.158 1.00 0.17 C ATOM 1082 O ASN A 73 -4.415 9.546 4.321 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.652 11.637 2.827 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.679 12.706 3.293 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.603 12.883 2.716 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.053 13.435 4.332 1.00 1.26 N ATOM 0 H ASN A 73 -6.551 9.118 2.319 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.329 10.828 1.345 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.361 12.077 2.126 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.228 11.278 3.680 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.443 14.174 4.682 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.951 13.258 4.782 1.00 1.26 H new ATOM 1093 N LEU A 74 -2.877 9.328 2.691 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.944 8.586 3.515 1.00 0.09 C ATOM 1095 C LEU A 74 -0.897 9.510 4.167 1.00 0.13 C ATOM 1096 O LEU A 74 -1.112 10.718 4.252 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.297 7.478 2.684 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.253 6.360 2.246 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -2.994 6.720 0.961 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.491 5.068 2.074 1.00 0.42 C ATOM 0 H LEU A 74 -2.553 9.499 1.739 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.491 8.125 4.337 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.850 7.924 1.795 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.485 7.037 3.262 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.002 6.233 3.028 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.661 5.903 0.684 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.578 7.627 1.119 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.274 6.887 0.160 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.177 4.280 1.763 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.720 5.199 1.315 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.025 4.792 3.020 1.00 0.42 H new ATOM 1112 N SER A 75 0.232 8.951 4.620 1.00 0.15 N ATOM 1113 CA SER A 75 1.147 9.683 5.508 1.00 0.22 C ATOM 1114 C SER A 75 2.585 9.692 4.971 1.00 0.15 C ATOM 1115 O SER A 75 2.966 8.837 4.177 1.00 0.12 O ATOM 1116 CB SER A 75 1.110 9.048 6.903 1.00 0.35 C ATOM 1117 OG SER A 75 1.997 9.696 7.800 1.00 0.98 O ATOM 0 H SER A 75 0.533 8.004 4.390 1.00 0.15 H new ATOM 0 HA SER A 75 0.815 10.720 5.558 1.00 0.22 H new ATOM 0 HB2 SER A 75 0.095 9.096 7.297 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.374 7.993 6.829 1.00 0.35 H new ATOM 0 HG SER A 75 1.945 9.266 8.679 1.00 0.98 H new ATOM 1123 N SER A 76 3.380 10.659 5.433 1.00 0.21 N ATOM 1124 CA SER A 76 4.762 10.827 4.973 1.00 0.22 C ATOM 1125 C SER A 76 5.660 9.694 5.475 1.00 0.18 C ATOM 1126 O SER A 76 6.654 9.347 4.835 1.00 0.23 O ATOM 1127 CB SER A 76 5.305 12.177 5.440 1.00 0.31 C ATOM 1128 OG SER A 76 4.434 13.232 5.064 1.00 1.32 O ATOM 0 H SER A 76 3.088 11.343 6.131 1.00 0.21 H new ATOM 0 HA SER A 76 4.763 10.794 3.883 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.427 12.169 6.523 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.292 12.345 5.010 1.00 0.31 H new ATOM 0 HG SER A 76 4.801 14.086 5.375 1.00 1.32 H new ATOM 1134 N THR A 77 5.307 9.126 6.619 1.00 0.15 N ATOM 1135 CA THR A 77 6.016 7.979 7.171 1.00 0.13 C ATOM 1136 C THR A 77 5.094 6.781 7.169 1.00 0.10 C ATOM 1137 O THR A 77 5.169 5.908 8.019 1.00 0.11 O ATOM 1138 CB THR A 77 6.513 8.253 8.597 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.486 8.901 9.362 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.756 9.118 8.559 1.00 0.21 C ATOM 0 H THR A 77 4.524 9.445 7.190 1.00 0.15 H new ATOM 0 HA THR A 77 6.890 7.783 6.550 1.00 0.13 H new ATOM 0 HB THR A 77 6.759 7.303 9.071 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.812 9.070 10.271 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.100 9.306 9.576 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.539 8.605 8.000 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.525 10.066 8.073 1.00 0.21 H new ATOM 1148 N LEU A 78 4.237 6.776 6.171 1.00 0.08 N ATOM 1149 CA LEU A 78 3.177 5.793 6.009 1.00 0.06 C ATOM 1150 C LEU A 78 3.692 4.360 6.175 1.00 0.05 C ATOM 1151 O LEU A 78 3.245 3.623 7.052 1.00 0.06 O ATOM 1152 CB LEU A 78 2.582 6.010 4.616 1.00 0.06 C ATOM 1153 CG LEU A 78 1.337 5.218 4.246 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.705 3.959 3.491 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.512 4.919 5.483 1.00 0.09 C ATOM 0 H LEU A 78 4.255 7.473 5.427 1.00 0.08 H new ATOM 0 HA LEU A 78 2.420 5.925 6.782 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.348 7.070 4.513 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.355 5.781 3.882 1.00 0.06 H new ATOM 0 HG LEU A 78 0.721 5.823 3.580 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.799 3.409 3.237 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.236 4.225 2.577 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.345 3.335 4.114 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.375 4.352 5.200 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.107 4.335 6.185 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.210 5.855 5.954 1.00 0.09 H new ATOM 1167 N ILE A 79 4.631 3.985 5.327 1.00 0.05 N ATOM 1168 CA ILE A 79 5.175 2.629 5.315 1.00 0.05 C ATOM 1169 C ILE A 79 6.190 2.392 6.426 1.00 0.06 C ATOM 1170 O ILE A 79 6.850 1.355 6.471 1.00 0.07 O ATOM 1171 CB ILE A 79 5.840 2.353 3.967 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.052 3.250 3.766 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.869 2.569 2.829 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.554 3.237 2.348 1.00 0.05 C ATOM 0 H ILE A 79 5.041 4.604 4.628 1.00 0.05 H new ATOM 0 HA ILE A 79 4.339 1.950 5.481 1.00 0.05 H new ATOM 0 HB ILE A 79 6.160 1.311 3.970 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.794 4.271 4.047 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.852 2.929 4.433 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.368 2.366 1.881 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.019 1.896 2.943 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.519 3.601 2.841 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.419 3.894 2.262 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.840 2.222 2.073 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.766 3.585 1.680 1.00 0.05 H new ATOM 1186 N PHE A 80 6.316 3.353 7.312 1.00 0.08 N ATOM 1187 CA PHE A 80 7.175 3.212 8.468 1.00 0.10 C ATOM 1188 C PHE A 80 6.314 3.299 9.712 1.00 0.12 C ATOM 1189 O PHE A 80 6.746 3.013 10.828 1.00 0.19 O ATOM 1190 CB PHE A 80 8.259 4.284 8.446 1.00 0.11 C ATOM 1191 CG PHE A 80 9.120 4.195 7.218 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.398 5.331 6.468 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.668 2.988 6.826 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.207 5.262 5.352 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.475 2.910 5.708 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.679 4.013 4.926 1.00 0.14 C ATOM 0 H PHE A 80 5.831 4.248 7.254 1.00 0.08 H new ATOM 0 HA PHE A 80 7.682 2.247 8.459 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.794 5.269 8.491 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.884 4.185 9.334 1.00 0.11 H new ATOM 0 HD1 PHE A 80 8.976 6.280 6.762 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.463 2.097 7.400 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.473 6.160 4.814 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.947 1.974 5.450 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.201 3.922 3.985 1.00 0.14 H new ATOM 1206 N ASP A 81 5.076 3.710 9.478 1.00 0.11 N ATOM 1207 CA ASP A 81 4.034 3.681 10.477 1.00 0.13 C ATOM 1208 C ASP A 81 3.443 2.291 10.460 1.00 0.10 C ATOM 1209 O ASP A 81 3.136 1.689 11.487 1.00 0.12 O ATOM 1210 CB ASP A 81 2.943 4.686 10.119 1.00 0.18 C ATOM 1211 CG ASP A 81 2.181 5.189 11.323 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.228 4.507 11.751 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.549 6.251 11.863 1.00 0.82 O ATOM 0 H ASP A 81 4.770 4.076 8.576 1.00 0.11 H new ATOM 0 HA ASP A 81 4.436 3.934 11.458 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.394 5.533 9.602 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.245 4.222 9.422 1.00 0.18 H new ATOM 1218 N HIS A 82 3.301 1.803 9.238 1.00 0.06 N ATOM 1219 CA HIS A 82 2.789 0.492 8.953 1.00 0.05 C ATOM 1220 C HIS A 82 3.868 -0.255 8.197 1.00 0.05 C ATOM 1221 O HIS A 82 4.121 0.024 7.029 1.00 0.05 O ATOM 1222 CB HIS A 82 1.506 0.621 8.135 1.00 0.05 C ATOM 1223 CG HIS A 82 0.566 1.627 8.728 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.439 2.953 8.493 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.307 1.334 9.747 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.495 3.440 9.376 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.928 2.437 10.122 1.00 0.11 N flip ATOM 0 H HIS A 82 3.548 2.331 8.401 1.00 0.06 H new ATOM 0 HA HIS A 82 2.540 -0.056 9.862 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.754 0.912 7.114 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.012 -0.349 8.079 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.461 0.354 10.175 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.820 4.467 9.448 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.625 2.505 10.863 1.00 0.11 H new ATOM 1236 N PRO A 83 4.518 -1.197 8.872 1.00 0.05 N ATOM 1237 CA PRO A 83 5.816 -1.741 8.457 1.00 0.06 C ATOM 1238 C PRO A 83 5.827 -2.367 7.073 1.00 0.05 C ATOM 1239 O PRO A 83 6.753 -2.146 6.294 1.00 0.06 O ATOM 1240 CB PRO A 83 6.111 -2.809 9.520 1.00 0.08 C ATOM 1241 CG PRO A 83 4.784 -3.126 10.120 1.00 0.09 C ATOM 1242 CD PRO A 83 4.021 -1.835 10.092 1.00 0.06 C ATOM 0 HA PRO A 83 6.557 -0.944 8.388 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.566 -3.694 9.076 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.806 -2.437 10.272 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.269 -3.900 9.551 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.891 -3.498 11.139 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.944 -2.001 10.053 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.218 -1.228 10.976 1.00 0.06 H new ATOM 1250 N THR A 84 4.812 -3.147 6.764 1.00 0.04 N ATOM 1251 CA THR A 84 4.823 -3.936 5.565 1.00 0.04 C ATOM 1252 C THR A 84 3.685 -3.538 4.660 1.00 0.03 C ATOM 1253 O THR A 84 2.721 -2.924 5.105 1.00 0.03 O ATOM 1254 CB THR A 84 4.706 -5.424 5.911 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.439 -5.671 6.534 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.823 -5.848 6.852 1.00 0.07 C ATOM 0 H THR A 84 3.971 -3.247 7.332 1.00 0.04 H new ATOM 0 HA THR A 84 5.766 -3.759 5.047 1.00 0.04 H new ATOM 0 HB THR A 84 4.787 -6.002 4.991 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.463 -6.537 6.993 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.720 -6.908 7.084 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.787 -5.673 6.375 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.763 -5.267 7.773 1.00 0.07 H new ATOM 1264 N PRO A 85 3.779 -3.881 3.372 1.00 0.04 N ATOM 1265 CA PRO A 85 2.683 -3.687 2.431 1.00 0.03 C ATOM 1266 C PRO A 85 1.442 -4.426 2.896 1.00 0.04 C ATOM 1267 O PRO A 85 0.336 -4.183 2.433 1.00 0.04 O ATOM 1268 CB PRO A 85 3.207 -4.280 1.121 1.00 0.04 C ATOM 1269 CG PRO A 85 4.688 -4.338 1.267 1.00 0.05 C ATOM 1270 CD PRO A 85 4.970 -4.461 2.735 1.00 0.04 C ATOM 0 HA PRO A 85 2.396 -2.640 2.331 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.792 -5.273 0.947 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.922 -3.662 0.270 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.098 -5.188 0.721 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.153 -3.441 0.857 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.114 -5.501 3.029 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.875 -3.922 3.015 1.00 0.04 H new ATOM 1278 N HIS A 86 1.652 -5.319 3.836 1.00 0.04 N ATOM 1279 CA HIS A 86 0.564 -6.017 4.483 1.00 0.04 C ATOM 1280 C HIS A 86 -0.107 -5.074 5.470 1.00 0.04 C ATOM 1281 O HIS A 86 -1.323 -4.905 5.464 1.00 0.06 O ATOM 1282 CB HIS A 86 1.108 -7.265 5.184 1.00 0.06 C ATOM 1283 CG HIS A 86 0.309 -7.720 6.372 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.274 -7.240 7.637 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.558 -8.789 6.347 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.598 -8.022 8.347 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -1.089 -8.948 7.545 1.00 0.16 N flip ATOM 0 H HIS A 86 2.578 -5.582 4.173 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.177 -6.337 3.750 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.154 -8.080 4.461 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.130 -7.067 5.506 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.770 -9.401 5.483 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.843 -7.901 9.392 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.765 -9.666 7.807 1.00 0.16 H new ATOM 1296 N ALA A 87 0.723 -4.434 6.284 1.00 0.03 N ATOM 1297 CA ALA A 87 0.255 -3.532 7.327 1.00 0.03 C ATOM 1298 C ALA A 87 -0.285 -2.264 6.712 1.00 0.03 C ATOM 1299 O ALA A 87 -1.094 -1.549 7.299 1.00 0.06 O ATOM 1300 CB ALA A 87 1.392 -3.196 8.275 1.00 0.04 C ATOM 0 H ALA A 87 1.738 -4.526 6.239 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.541 -4.026 7.885 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.031 -2.521 9.051 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.765 -4.111 8.735 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.197 -2.714 7.721 1.00 0.04 H new ATOM 1306 N VAL A 88 0.182 -2.005 5.518 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.201 -0.827 4.787 1.00 0.03 C ATOM 1308 C VAL A 88 -1.487 -1.070 4.031 1.00 0.03 C ATOM 1309 O VAL A 88 -2.378 -0.228 4.026 1.00 0.04 O ATOM 1310 CB VAL A 88 0.902 -0.423 3.807 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.411 0.647 2.858 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.144 0.034 4.553 1.00 0.03 C ATOM 0 H VAL A 88 0.841 -2.608 5.025 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.355 -0.018 5.502 1.00 0.03 H new ATOM 0 HB VAL A 88 1.170 -1.298 3.215 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.212 0.919 2.170 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.440 0.269 2.292 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.107 1.526 3.427 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.915 0.316 3.837 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.898 0.892 5.178 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.511 -0.778 5.180 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.584 -2.224 3.404 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.780 -2.566 2.664 1.00 0.04 C ATOM 1324 C ALA A 89 -3.982 -2.628 3.583 1.00 0.04 C ATOM 1325 O ALA A 89 -5.054 -2.169 3.212 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.613 -3.871 1.919 1.00 0.04 C ATOM 0 H ALA A 89 -0.854 -2.937 3.392 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.948 -1.780 1.928 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.529 -4.099 1.374 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.784 -3.785 1.216 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.405 -4.671 2.629 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.812 -3.160 4.796 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.919 -3.183 5.742 1.00 0.05 C ATOM 1334 C GLU A 90 -5.160 -1.776 6.269 1.00 0.05 C ATOM 1335 O GLU A 90 -6.272 -1.413 6.642 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.647 -4.144 6.894 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.348 -3.870 7.616 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.214 -4.671 8.894 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.535 -4.127 9.973 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.798 -5.846 8.828 1.00 0.30 O ATOM 0 H GLU A 90 -2.942 -3.569 5.136 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.811 -3.537 5.225 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.469 -4.085 7.607 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.631 -5.164 6.510 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.513 -4.104 6.956 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.283 -2.807 7.849 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.098 -0.985 6.285 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.184 0.412 6.640 1.00 0.05 C ATOM 1349 C HIS A 91 -5.000 1.170 5.605 1.00 0.05 C ATOM 1350 O HIS A 91 -5.591 2.209 5.898 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.782 1.007 6.768 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.777 2.495 6.841 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.147 3.202 7.960 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.462 3.406 5.903 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.058 4.492 7.708 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.643 4.646 6.464 1.00 0.09 N ATOM 0 H HIS A 91 -3.156 -1.299 6.052 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.687 0.503 7.603 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.305 0.605 7.662 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.181 0.690 5.915 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.129 3.200 4.896 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.286 5.288 8.401 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.483 5.539 5.997 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.024 0.651 4.393 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.785 1.263 3.324 1.00 0.06 C ATOM 1367 C LEU A 92 -7.270 1.003 3.502 1.00 0.08 C ATOM 1368 O LEU A 92 -8.088 1.641 2.862 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.271 0.783 1.965 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.193 1.682 1.345 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.232 2.204 2.402 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.424 0.934 0.280 1.00 0.09 C ATOM 0 H LEU A 92 -4.523 -0.196 4.124 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.646 2.343 3.363 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.868 -0.224 2.077 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.112 0.715 1.275 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.699 2.533 0.890 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.481 2.837 1.930 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.784 2.785 3.141 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.741 1.364 2.894 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.664 1.588 -0.148 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.944 0.062 0.723 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.109 0.612 -0.505 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.596 0.102 4.424 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.989 -0.204 4.766 1.00 0.10 C ATOM 1386 C LEU A 93 -9.507 0.877 5.672 1.00 0.11 C ATOM 1387 O LEU A 93 -10.674 1.255 5.641 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.115 -1.529 5.509 1.00 0.12 C ATOM 1389 CG LEU A 93 -9.000 -2.809 4.684 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.907 -2.702 3.639 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.716 -3.964 5.617 1.00 0.42 C ATOM 0 H LEU A 93 -6.910 -0.436 4.954 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.555 -0.268 3.837 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.347 -1.556 6.282 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.079 -1.541 6.017 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.940 -2.972 4.156 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.854 -3.631 3.071 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.129 -1.876 2.963 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.951 -2.522 4.130 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.631 -4.885 5.040 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.782 -3.781 6.148 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.530 -4.059 6.336 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.592 1.369 6.477 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.870 2.399 7.452 1.00 0.13 C ATOM 1405 C GLU A 94 -9.321 3.681 6.765 1.00 0.14 C ATOM 1406 O GLU A 94 -9.985 4.530 7.359 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.596 2.637 8.243 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.172 1.438 9.078 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.286 0.915 9.961 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.969 -0.049 9.554 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.486 1.464 11.063 1.00 0.64 O ATOM 0 H GLU A 94 -7.620 1.060 6.472 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.676 2.085 8.115 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.791 2.893 7.554 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.739 3.495 8.899 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.835 0.641 8.416 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.322 1.717 9.700 1.00 0.26 H new ATOM 1418 N GLN A 95 -8.931 3.814 5.510 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.276 4.962 4.703 1.00 0.14 C ATOM 1420 C GLN A 95 -10.651 4.775 4.065 1.00 0.15 C ATOM 1421 O GLN A 95 -11.324 5.737 3.693 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.218 5.094 3.617 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.820 4.773 4.107 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.271 5.824 5.040 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.555 7.012 4.903 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.504 5.379 6.014 1.00 0.13 N ATOM 0 H GLN A 95 -8.362 3.122 5.022 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.312 5.859 5.322 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.469 4.429 2.791 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.234 6.110 3.224 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.831 3.810 4.618 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.154 4.671 3.250 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.297 4.383 6.085 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.117 6.031 6.697 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.051 3.522 3.954 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.231 3.129 3.207 1.00 0.19 C ATOM 1437 C ILE A 96 -13.531 3.511 3.917 1.00 0.24 C ATOM 1438 O ILE A 96 -13.640 3.452 5.142 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.140 1.619 2.950 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.819 1.348 2.261 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.284 1.084 2.117 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.714 1.948 0.874 1.00 0.19 C ATOM 0 H ILE A 96 -10.560 2.739 4.385 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.258 3.669 2.261 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.205 1.103 3.908 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.011 1.742 2.878 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.671 0.270 2.192 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.158 0.011 1.973 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.227 1.273 2.630 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.292 1.582 1.147 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.740 1.710 0.447 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.498 1.536 0.239 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.828 3.030 0.936 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.522 3.935 3.124 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.799 4.462 3.615 1.00 0.33 C ATOM 1456 C PRO A 97 -16.782 3.384 4.084 1.00 0.35 C ATOM 1457 O PRO A 97 -17.671 2.970 3.333 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.349 5.171 2.380 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.843 4.347 1.257 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.463 3.947 1.654 1.00 0.28 C ATOM 0 HA PRO A 97 -15.662 5.091 4.495 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.438 5.210 2.391 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -15.994 6.200 2.316 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.474 3.473 1.094 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.836 4.913 0.326 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.198 2.968 1.254 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.718 4.654 1.287 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.622 2.927 5.318 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.590 2.012 5.914 1.00 0.39 C ATOM 1470 C GLY A 98 -17.388 0.563 5.512 1.00 0.38 C ATOM 1471 O GLY A 98 -17.270 -0.313 6.368 1.00 0.42 O ATOM 0 H GLY A 98 -15.838 3.171 5.923 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.530 2.090 7.000 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.595 2.323 5.627 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.375 0.316 4.208 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.164 -1.025 3.659 1.00 0.34 C ATOM 1477 C ILE A 99 -15.857 -1.640 4.152 1.00 0.37 C ATOM 1478 O ILE A 99 -15.766 -2.852 4.364 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.135 -0.992 2.116 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.642 0.376 1.645 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.510 -1.302 1.546 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.875 0.350 0.345 1.00 0.29 C ATOM 0 H ILE A 99 -17.510 1.036 3.499 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.999 -1.635 4.004 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.449 -1.757 1.754 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.500 1.039 1.533 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.006 0.806 2.419 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.467 -1.274 0.457 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.823 -2.294 1.871 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.226 -0.561 1.901 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.563 1.362 0.086 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.995 -0.284 0.454 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.512 -0.047 -0.445 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.854 -0.799 4.337 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.561 -1.266 4.761 1.00 0.28 C ATOM 1496 C GLY A 100 -13.189 -0.695 6.109 1.00 0.56 C ATOM 1497 O GLY A 100 -13.625 0.437 6.404 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.499 -1.383 6.889 1.00 1.31 O ATOM 0 H GLY A 100 -14.918 0.209 4.198 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.564 -2.355 4.813 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.810 -0.984 4.024 1.00 0.28 H new