USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=27 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= -1.61 F(o=-5.8!,f=-4.4) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.64! K(o=-4.4!,f=-5.9) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.152 X(o=-4.4,f=-4.5) USER MOD Set 2.1: A 45 THR OG1 : rot -150:sc= 0.194 USER MOD Set 2.2: A 46 HIS : no HE2:sc= -0.0843 X(o=0.11,f=0.2) 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+ 149:sc= -0.217 (180deg=-0.857) 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= -5.19! C(o=-5.2!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -42:sc= -0.546! USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00114) USER MOD Single : A 30 GLN : amide:sc= -2.18! C(o=-2.2!,f=-4.9!) 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 -49:sc= 0.459 USER MOD Single : A 40 THR OG1 : rot 16:sc= 0.945 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+ -156:sc= 0.965 (180deg=0.598) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -146:sc= -2.74! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.52 F(o=-2.8,f=-1.5) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.88! C(o=-5!,f=-2.9!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -72:sc= 1.59 USER MOD Single : A 73 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.7!) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0351 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 -162:sc= -0.957 USER MOD Single : A 86 HIS : no HD1:sc= -0.784 X(o=-0.78,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.572 5.214 -6.966 1.00 0.30 N ATOM 60 CA LEU A 6 -11.677 4.439 -7.806 1.00 0.23 C ATOM 61 C LEU A 6 -11.341 3.109 -7.148 1.00 0.22 C ATOM 62 O LEU A 6 -11.707 2.042 -7.644 1.00 0.31 O ATOM 63 CB LEU A 6 -10.400 5.245 -8.028 1.00 0.21 C ATOM 64 CG LEU A 6 -9.185 4.475 -8.548 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.466 3.868 -9.915 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.981 5.402 -8.609 1.00 0.29 C ATOM 0 HA LEU A 6 -12.163 4.232 -8.760 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.622 6.047 -8.732 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.126 5.716 -7.084 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.970 3.656 -7.862 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.585 3.326 -10.261 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.309 3.181 -9.842 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.705 4.661 -10.623 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.116 4.851 -8.980 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.196 6.234 -9.279 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.766 5.786 -7.612 1.00 0.29 H new ATOM 78 N LEU A 7 -10.645 3.179 -6.026 1.00 0.16 N ATOM 79 CA LEU A 7 -10.265 1.979 -5.309 1.00 0.15 C ATOM 80 C LEU A 7 -11.399 1.485 -4.430 1.00 0.20 C ATOM 81 O LEU A 7 -11.578 0.296 -4.253 1.00 0.22 O ATOM 82 CB LEU A 7 -9.032 2.245 -4.462 1.00 0.14 C ATOM 83 CG LEU A 7 -7.898 1.241 -4.657 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.304 -0.095 -4.070 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.559 1.097 -6.134 1.00 0.19 C ATOM 0 H LEU A 7 -10.334 4.050 -5.596 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.039 1.205 -6.042 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.659 3.243 -4.690 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.322 2.246 -3.411 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.007 1.602 -4.143 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.496 -0.814 -4.208 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.508 0.022 -3.006 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.201 -0.456 -4.573 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.749 0.378 -6.253 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.437 0.747 -6.677 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.248 2.063 -6.532 1.00 0.19 H new ATOM 97 N THR A 8 -12.169 2.402 -3.899 1.00 0.24 N ATOM 98 CA THR A 8 -13.260 2.068 -2.993 1.00 0.31 C ATOM 99 C THR A 8 -14.265 1.119 -3.657 1.00 0.35 C ATOM 100 O THR A 8 -14.836 0.244 -3.003 1.00 0.38 O ATOM 101 CB THR A 8 -13.955 3.351 -2.516 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.048 4.125 -1.718 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.216 3.054 -1.717 1.00 0.45 C ATOM 0 H THR A 8 -12.065 3.401 -4.077 1.00 0.24 H new ATOM 0 HA THR A 8 -12.843 1.550 -2.129 1.00 0.31 H new ATOM 0 HB THR A 8 -14.249 3.915 -3.401 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.494 4.944 -1.417 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.675 3.990 -1.400 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.918 2.498 -2.339 1.00 0.45 H new ATOM 0 HG23 THR A 8 -14.959 2.460 -0.840 1.00 0.45 H new ATOM 111 N SER A 9 -14.433 1.264 -4.967 1.00 0.36 N ATOM 112 CA SER A 9 -15.315 0.391 -5.727 1.00 0.42 C ATOM 113 C SER A 9 -14.709 -1.013 -5.834 1.00 0.39 C ATOM 114 O SER A 9 -15.424 -1.999 -6.020 1.00 0.43 O ATOM 115 CB SER A 9 -15.571 0.998 -7.110 1.00 0.49 C ATOM 116 OG SER A 9 -16.241 0.089 -7.970 1.00 1.16 O ATOM 0 H SER A 9 -13.968 1.980 -5.524 1.00 0.36 H new ATOM 0 HA SER A 9 -16.271 0.299 -5.211 1.00 0.42 H new ATOM 0 HB2 SER A 9 -16.167 1.904 -7.004 1.00 0.49 H new ATOM 0 HB3 SER A 9 -14.622 1.291 -7.559 1.00 0.49 H new ATOM 0 HG SER A 9 -16.388 0.512 -8.842 1.00 1.16 H new ATOM 122 N LYS A 10 -13.389 -1.089 -5.698 1.00 0.33 N ATOM 123 CA LYS A 10 -12.679 -2.355 -5.627 1.00 0.31 C ATOM 124 C LYS A 10 -13.094 -3.060 -4.342 1.00 0.28 C ATOM 125 O LYS A 10 -13.670 -4.145 -4.372 1.00 0.29 O ATOM 126 CB LYS A 10 -11.161 -2.086 -5.608 1.00 0.27 C ATOM 127 CG LYS A 10 -10.247 -3.227 -6.046 1.00 0.34 C ATOM 128 CD LYS A 10 -10.677 -4.558 -5.508 1.00 0.75 C ATOM 129 CE LYS A 10 -11.406 -5.397 -6.552 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.581 -5.641 -7.764 1.00 0.77 N ATOM 0 H LYS A 10 -12.783 -0.271 -5.634 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.918 -2.978 -6.489 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.962 -1.228 -6.249 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.881 -1.798 -4.595 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -10.225 -3.271 -7.135 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.230 -3.018 -5.715 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -9.803 -5.103 -5.153 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.329 -4.406 -4.648 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.690 -6.353 -6.111 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.328 -4.892 -6.840 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -10.833 -6.562 -8.176 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.758 -4.890 -8.461 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -9.574 -5.642 -7.504 1.00 0.77 H new ATOM 144 N LEU A 11 -12.820 -2.400 -3.221 1.00 0.24 N ATOM 145 CA LEU A 11 -13.083 -2.963 -1.892 1.00 0.23 C ATOM 146 C LEU A 11 -14.549 -3.312 -1.704 1.00 0.27 C ATOM 147 O LEU A 11 -14.880 -4.216 -0.940 1.00 0.28 O ATOM 148 CB LEU A 11 -12.650 -2.004 -0.778 1.00 0.21 C ATOM 149 CG LEU A 11 -11.169 -1.635 -0.764 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.344 -2.790 -1.292 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.916 -0.382 -1.575 1.00 0.19 C ATOM 0 H LEU A 11 -12.412 -1.465 -3.203 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.493 -3.877 -1.827 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.234 -1.087 -0.865 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.903 -2.453 0.182 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.872 -1.432 0.265 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.288 -2.519 -1.279 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.501 -3.667 -0.664 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.648 -3.017 -2.314 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.853 -0.140 -1.549 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.225 -0.548 -2.607 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.487 0.446 -1.154 1.00 0.19 H new ATOM 163 N ALA A 12 -15.416 -2.593 -2.397 1.00 0.30 N ATOM 164 CA ALA A 12 -16.849 -2.863 -2.355 1.00 0.35 C ATOM 165 C ALA A 12 -17.151 -4.290 -2.804 1.00 0.36 C ATOM 166 O ALA A 12 -18.163 -4.878 -2.417 1.00 0.40 O ATOM 167 CB ALA A 12 -17.589 -1.872 -3.236 1.00 0.38 C ATOM 0 H ALA A 12 -15.153 -1.813 -3.000 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.188 -2.752 -1.325 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.658 -2.080 -3.199 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.404 -0.859 -2.879 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.236 -1.964 -4.263 1.00 0.38 H new ATOM 173 N GLY A 13 -16.265 -4.833 -3.626 1.00 0.35 N ATOM 174 CA GLY A 13 -16.424 -6.183 -4.114 1.00 0.37 C ATOM 175 C GLY A 13 -15.782 -7.217 -3.204 1.00 0.34 C ATOM 176 O GLY A 13 -15.968 -8.419 -3.396 1.00 0.38 O ATOM 0 H GLY A 13 -15.431 -4.354 -3.965 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.486 -6.405 -4.216 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.985 -6.259 -5.109 1.00 0.37 H new ATOM 180 N LEU A 14 -15.017 -6.756 -2.220 1.00 0.29 N ATOM 181 CA LEU A 14 -14.325 -7.647 -1.308 1.00 0.26 C ATOM 182 C LEU A 14 -14.941 -7.659 0.056 1.00 0.26 C ATOM 183 O LEU A 14 -15.885 -6.930 0.360 1.00 0.29 O ATOM 184 CB LEU A 14 -12.881 -7.224 -1.110 1.00 0.23 C ATOM 185 CG LEU A 14 -11.954 -7.424 -2.283 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.427 -8.567 -3.161 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.833 -6.135 -3.038 1.00 0.24 C ATOM 0 H LEU A 14 -14.863 -5.765 -2.037 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.395 -8.633 -1.768 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.869 -6.168 -0.842 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.478 -7.774 -0.259 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.963 -7.704 -1.926 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.741 -8.690 -3.999 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.455 -9.487 -2.577 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.425 -8.347 -3.539 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.164 -6.272 -3.888 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.816 -5.829 -3.396 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.431 -5.365 -2.380 1.00 0.24 H new ATOM 199 N THR A 15 -14.371 -8.514 0.861 1.00 0.25 N ATOM 200 CA THR A 15 -14.559 -8.494 2.280 1.00 0.26 C ATOM 201 C THR A 15 -13.321 -7.849 2.859 1.00 0.24 C ATOM 202 O THR A 15 -12.329 -7.748 2.143 1.00 0.21 O ATOM 203 CB THR A 15 -14.710 -9.926 2.810 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.469 -10.634 2.664 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.790 -10.649 2.025 1.00 0.31 C ATOM 0 H THR A 15 -13.751 -9.257 0.539 1.00 0.25 H new ATOM 0 HA THR A 15 -15.459 -7.945 2.557 1.00 0.26 H new ATOM 0 HB THR A 15 -14.985 -9.887 3.864 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.571 -11.547 3.006 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.896 -11.666 2.403 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.737 -10.120 2.137 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.514 -10.681 0.971 1.00 0.31 H new ATOM 213 N ALA A 16 -13.353 -7.419 4.109 1.00 0.26 N ATOM 214 CA ALA A 16 -12.207 -6.729 4.702 1.00 0.26 C ATOM 215 C ALA A 16 -10.901 -7.466 4.411 1.00 0.23 C ATOM 216 O ALA A 16 -9.895 -6.844 4.100 1.00 0.23 O ATOM 217 CB ALA A 16 -12.406 -6.566 6.198 1.00 0.31 C ATOM 0 H ALA A 16 -14.151 -7.532 4.734 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.138 -5.741 4.247 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.546 -6.051 6.626 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.307 -5.982 6.384 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.508 -7.548 6.661 1.00 0.31 H new ATOM 223 N THR A 17 -10.949 -8.792 4.454 1.00 0.24 N ATOM 224 CA THR A 17 -9.786 -9.624 4.189 1.00 0.24 C ATOM 225 C THR A 17 -9.324 -9.509 2.737 1.00 0.22 C ATOM 226 O THR A 17 -8.134 -9.361 2.467 1.00 0.28 O ATOM 227 CB THR A 17 -10.090 -11.097 4.515 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.433 -11.229 5.903 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.902 -11.984 4.192 1.00 0.30 C ATOM 0 H THR A 17 -11.795 -9.318 4.673 1.00 0.24 H new ATOM 0 HA THR A 17 -8.982 -9.266 4.832 1.00 0.24 H new ATOM 0 HB THR A 17 -10.932 -11.415 3.900 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.627 -12.168 6.104 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.145 -13.019 4.432 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.666 -11.904 3.131 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.041 -11.667 4.781 1.00 0.30 H new ATOM 237 N GLU A 18 -10.256 -9.574 1.804 1.00 0.20 N ATOM 238 CA GLU A 18 -9.923 -9.500 0.403 1.00 0.19 C ATOM 239 C GLU A 18 -9.555 -8.077 0.019 1.00 0.17 C ATOM 240 O GLU A 18 -8.810 -7.851 -0.931 1.00 0.16 O ATOM 241 CB GLU A 18 -11.086 -10.014 -0.423 1.00 0.23 C ATOM 242 CG GLU A 18 -11.414 -11.467 -0.168 1.00 0.27 C ATOM 243 CD GLU A 18 -12.464 -12.002 -1.111 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.137 -12.891 -1.922 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.619 -11.541 -1.041 1.00 0.43 O ATOM 0 H GLU A 18 -11.252 -9.678 1.998 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.055 -10.128 0.203 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.967 -9.409 -0.211 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.856 -9.882 -1.480 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.506 -12.063 -0.266 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.761 -11.582 0.859 1.00 0.27 H new ATOM 252 N GLN A 19 -10.084 -7.124 0.769 1.00 0.16 N ATOM 253 CA GLN A 19 -9.696 -5.735 0.629 1.00 0.16 C ATOM 254 C GLN A 19 -8.235 -5.570 1.000 1.00 0.15 C ATOM 255 O GLN A 19 -7.502 -4.805 0.371 1.00 0.17 O ATOM 256 CB GLN A 19 -10.569 -4.870 1.520 1.00 0.18 C ATOM 257 CG GLN A 19 -12.031 -4.994 1.182 1.00 0.20 C ATOM 258 CD GLN A 19 -12.932 -4.269 2.147 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.591 -4.071 3.307 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.105 -3.906 1.677 1.00 0.24 N ATOM 0 H GLN A 19 -10.789 -7.292 1.486 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.831 -5.423 -0.407 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.414 -5.153 2.561 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.263 -3.828 1.423 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.198 -4.605 0.178 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.304 -6.049 1.164 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.344 -4.092 0.703 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.776 -3.438 2.286 1.00 0.24 H new ATOM 269 N ARG A 20 -7.818 -6.295 2.031 1.00 0.18 N ATOM 270 CA ARG A 20 -6.399 -6.374 2.363 1.00 0.22 C ATOM 271 C ARG A 20 -5.658 -6.914 1.161 1.00 0.18 C ATOM 272 O ARG A 20 -4.698 -6.325 0.691 1.00 0.24 O ATOM 273 CB ARG A 20 -6.133 -7.314 3.543 1.00 0.38 C ATOM 274 CG ARG A 20 -7.173 -7.240 4.633 1.00 0.64 C ATOM 275 CD ARG A 20 -6.865 -8.189 5.778 1.00 0.46 C ATOM 276 NE ARG A 20 -5.662 -7.811 6.527 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.079 -8.600 7.432 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.549 -9.823 7.647 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.021 -8.179 8.120 1.00 1.77 N ATOM 0 H ARG A 20 -8.432 -6.830 2.645 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.063 -5.374 2.638 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.081 -8.338 3.174 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.158 -7.079 3.969 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.228 -6.220 5.013 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.152 -7.479 4.217 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.716 -8.217 6.458 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.739 -9.197 5.383 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.249 -6.896 6.347 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.355 -10.159 7.121 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.104 -10.426 8.339 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.647 -7.244 7.959 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.584 -8.791 8.809 1.00 1.77 H new ATOM 293 N ALA A 21 -6.174 -8.020 0.647 1.00 0.19 N ATOM 294 CA ALA A 21 -5.514 -8.788 -0.405 1.00 0.19 C ATOM 295 C ALA A 21 -5.290 -7.982 -1.677 1.00 0.16 C ATOM 296 O ALA A 21 -4.239 -8.088 -2.311 1.00 0.19 O ATOM 297 CB ALA A 21 -6.327 -10.032 -0.721 1.00 0.21 C ATOM 0 H ALA A 21 -7.066 -8.414 0.947 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.530 -9.065 -0.027 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.830 -10.601 -1.507 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.413 -10.648 0.174 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.322 -9.741 -1.058 1.00 0.21 H new ATOM 303 N VAL A 22 -6.265 -7.176 -2.052 1.00 0.12 N ATOM 304 CA VAL A 22 -6.203 -6.471 -3.321 1.00 0.12 C ATOM 305 C VAL A 22 -5.146 -5.372 -3.322 1.00 0.08 C ATOM 306 O VAL A 22 -4.440 -5.196 -4.314 1.00 0.10 O ATOM 307 CB VAL A 22 -7.575 -5.903 -3.740 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.516 -7.035 -4.121 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.181 -5.065 -2.623 1.00 0.16 C ATOM 0 H VAL A 22 -7.104 -6.993 -1.502 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.909 -7.215 -4.062 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.428 -5.258 -4.606 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.481 -6.622 -4.415 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.092 -7.596 -4.954 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.650 -7.699 -3.267 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.148 -4.676 -2.943 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.315 -5.684 -1.736 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.515 -4.234 -2.389 1.00 0.16 H new ATOM 319 N THR A 23 -5.010 -4.628 -2.232 1.00 0.06 N ATOM 320 CA THR A 23 -3.938 -3.654 -2.171 1.00 0.04 C ATOM 321 C THR A 23 -2.708 -4.202 -1.485 1.00 0.05 C ATOM 322 O THR A 23 -1.651 -3.618 -1.581 1.00 0.11 O ATOM 323 CB THR A 23 -4.338 -2.313 -1.561 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.185 -1.489 -1.386 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.064 -2.473 -0.247 1.00 0.05 C ATOM 0 H THR A 23 -5.607 -4.678 -1.407 1.00 0.06 H new ATOM 0 HA THR A 23 -3.697 -3.453 -3.215 1.00 0.04 H new ATOM 0 HB THR A 23 -5.028 -1.835 -2.257 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.447 -2.030 -1.035 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.327 -1.491 0.146 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.972 -3.057 -0.401 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.419 -2.987 0.465 1.00 0.05 H new ATOM 333 N ARG A 24 -2.810 -5.355 -0.845 1.00 0.04 N ATOM 334 CA ARG A 24 -1.607 -6.076 -0.424 1.00 0.05 C ATOM 335 C ARG A 24 -0.848 -6.472 -1.679 1.00 0.08 C ATOM 336 O ARG A 24 0.291 -6.933 -1.642 1.00 0.17 O ATOM 337 CB ARG A 24 -1.976 -7.307 0.403 1.00 0.06 C ATOM 338 CG ARG A 24 -0.784 -8.085 0.927 1.00 0.17 C ATOM 339 CD ARG A 24 -1.043 -9.578 0.878 1.00 0.27 C ATOM 340 NE ARG A 24 0.021 -10.345 1.526 1.00 1.17 N ATOM 341 CZ ARG A 24 -0.020 -11.663 1.718 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.069 -12.369 1.316 1.00 1.37 N ATOM 343 NH2 ARG A 24 0.993 -12.269 2.320 1.00 2.38 N ATOM 0 H ARG A 24 -3.691 -5.810 -0.606 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.985 -5.442 0.208 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.590 -6.993 1.247 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.589 -7.970 -0.207 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.099 -7.846 0.334 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.571 -7.783 1.952 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.994 -9.796 1.364 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.136 -9.895 -0.161 1.00 0.27 H new ATOM 0 HE ARG A 24 0.845 -9.840 1.851 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.851 -11.903 0.856 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.093 -13.378 1.467 1.00 1.37 H new ATOM 0 HH21 ARG A 24 1.798 -11.727 2.633 1.00 2.38 H new ATOM 0 HH22 ARG A 24 0.968 -13.278 2.470 1.00 2.38 H new ATOM 357 N LYS A 25 -1.529 -6.269 -2.789 1.00 0.05 N ATOM 358 CA LYS A 25 -0.983 -6.400 -4.091 1.00 0.08 C ATOM 359 C LYS A 25 -0.701 -5.008 -4.674 1.00 0.07 C ATOM 360 O LYS A 25 0.301 -4.807 -5.349 1.00 0.11 O ATOM 361 CB LYS A 25 -1.976 -7.143 -4.931 1.00 0.12 C ATOM 362 CG LYS A 25 -1.777 -6.934 -6.393 1.00 0.22 C ATOM 363 CD LYS A 25 -2.062 -8.212 -7.125 1.00 0.50 C ATOM 364 CE LYS A 25 -2.429 -7.969 -8.577 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.291 -7.404 -9.346 1.00 1.33 N ATOM 0 H LYS A 25 -2.513 -5.999 -2.790 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.041 -6.948 -4.067 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.906 -8.208 -4.709 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.983 -6.826 -4.658 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.436 -6.143 -6.751 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -0.755 -6.611 -6.589 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -1.187 -8.860 -7.076 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -2.877 -8.739 -6.629 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -2.746 -8.906 -9.034 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -3.277 -7.286 -8.628 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.575 -7.268 -10.337 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.015 -6.489 -8.936 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.484 -8.059 -9.304 1.00 1.33 H new ATOM 379 N LEU A 26 -1.594 -4.041 -4.399 1.00 0.04 N ATOM 380 CA LEU A 26 -1.446 -2.679 -4.915 1.00 0.04 C ATOM 381 C LEU A 26 -0.279 -1.945 -4.256 1.00 0.04 C ATOM 382 O LEU A 26 0.596 -1.457 -4.959 1.00 0.04 O ATOM 383 CB LEU A 26 -2.769 -1.906 -4.750 1.00 0.04 C ATOM 384 CG LEU A 26 -2.781 -0.425 -5.146 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.252 0.416 -4.001 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.002 -0.179 -6.426 1.00 0.04 C ATOM 0 H LEU A 26 -2.423 -4.183 -3.822 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.212 -2.741 -5.978 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.532 -2.417 -5.338 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.071 -1.977 -3.705 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.811 -0.130 -5.348 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.262 1.468 -4.287 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.882 0.272 -3.123 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.231 0.113 -3.769 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.034 0.882 -6.673 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.966 -0.488 -6.287 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.446 -0.754 -7.238 1.00 0.04 H new ATOM 398 N VAL A 27 -0.256 -1.860 -2.920 1.00 0.04 N ATOM 399 CA VAL A 27 0.852 -1.193 -2.230 1.00 0.04 C ATOM 400 C VAL A 27 2.159 -1.842 -2.660 1.00 0.05 C ATOM 401 O VAL A 27 3.183 -1.187 -2.842 1.00 0.05 O ATOM 402 CB VAL A 27 0.736 -1.234 -0.679 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.516 -2.641 -0.173 1.00 0.07 C ATOM 404 CG2 VAL A 27 1.985 -0.657 -0.032 1.00 0.05 C ATOM 0 H VAL A 27 -0.978 -2.237 -2.306 1.00 0.04 H new ATOM 0 HA VAL A 27 0.819 -0.141 -2.512 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.129 -0.629 -0.406 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.440 -2.629 0.914 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.406 -3.040 -0.597 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.355 -3.270 -0.471 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.884 -0.695 1.053 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.855 -1.240 -0.336 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.114 0.378 -0.348 1.00 0.05 H new ATOM 414 N LEU A 28 2.063 -3.142 -2.859 1.00 0.05 N ATOM 415 CA LEU A 28 3.148 -3.946 -3.348 1.00 0.05 C ATOM 416 C LEU A 28 3.554 -3.482 -4.737 1.00 0.05 C ATOM 417 O LEU A 28 4.715 -3.190 -4.995 1.00 0.06 O ATOM 418 CB LEU A 28 2.680 -5.395 -3.388 1.00 0.06 C ATOM 419 CG LEU A 28 3.735 -6.449 -3.108 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.474 -6.115 -1.836 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.075 -7.808 -2.994 1.00 0.06 C ATOM 0 H LEU A 28 1.210 -3.672 -2.680 1.00 0.05 H new ATOM 0 HA LEU A 28 4.015 -3.852 -2.694 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.875 -5.515 -2.663 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.254 -5.590 -4.372 1.00 0.06 H new ATOM 0 HG LEU A 28 4.452 -6.470 -3.929 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.229 -6.877 -1.643 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.957 -5.144 -1.940 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.770 -6.083 -1.004 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.833 -8.565 -2.793 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.351 -7.794 -2.179 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.565 -8.044 -3.928 1.00 0.06 H new ATOM 433 N ASP A 29 2.567 -3.368 -5.607 1.00 0.04 N ATOM 434 CA ASP A 29 2.791 -2.998 -6.999 1.00 0.05 C ATOM 435 C ASP A 29 3.378 -1.603 -7.077 1.00 0.03 C ATOM 436 O ASP A 29 4.276 -1.326 -7.871 1.00 0.04 O ATOM 437 CB ASP A 29 1.476 -3.030 -7.767 1.00 0.07 C ATOM 438 CG ASP A 29 1.678 -2.936 -9.265 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.829 -3.991 -9.920 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.691 -1.810 -9.798 1.00 0.29 O ATOM 0 H ASP A 29 1.587 -3.528 -5.372 1.00 0.04 H new ATOM 0 HA ASP A 29 3.487 -3.712 -7.440 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.944 -3.952 -7.532 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.845 -2.205 -7.436 1.00 0.07 H new ATOM 445 N GLN A 30 2.851 -0.725 -6.248 1.00 0.03 N ATOM 446 CA GLN A 30 3.335 0.631 -6.154 1.00 0.03 C ATOM 447 C GLN A 30 4.767 0.661 -5.693 1.00 0.03 C ATOM 448 O GLN A 30 5.604 1.331 -6.288 1.00 0.04 O ATOM 449 CB GLN A 30 2.483 1.396 -5.176 1.00 0.03 C ATOM 450 CG GLN A 30 1.011 1.388 -5.526 1.00 0.04 C ATOM 451 CD GLN A 30 0.743 1.845 -6.946 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.569 3.032 -7.209 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.703 0.897 -7.870 1.00 0.06 N ATOM 0 H GLN A 30 2.074 -0.935 -5.621 1.00 0.03 H new ATOM 0 HA GLN A 30 3.279 1.088 -7.142 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.614 0.971 -4.181 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.832 2.427 -5.131 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.616 0.381 -5.392 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.474 2.036 -4.833 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.853 -0.077 -7.608 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.522 1.141 -8.844 1.00 0.06 H new ATOM 462 N ALA A 31 5.035 -0.085 -4.639 1.00 0.02 N ATOM 463 CA ALA A 31 6.374 -0.187 -4.070 1.00 0.03 C ATOM 464 C ALA A 31 7.323 -0.733 -5.105 1.00 0.03 C ATOM 465 O ALA A 31 8.504 -0.394 -5.146 1.00 0.04 O ATOM 466 CB ALA A 31 6.340 -1.096 -2.859 1.00 0.03 C ATOM 0 H ALA A 31 4.333 -0.640 -4.149 1.00 0.02 H new ATOM 0 HA ALA A 31 6.718 0.801 -3.763 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.341 -1.173 -2.433 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.659 -0.684 -2.114 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.996 -2.086 -3.157 1.00 0.03 H new ATOM 472 N ALA A 32 6.767 -1.560 -5.955 1.00 0.03 N ATOM 473 CA ALA A 32 7.490 -2.156 -7.038 1.00 0.04 C ATOM 474 C ALA A 32 7.835 -1.089 -8.051 1.00 0.05 C ATOM 475 O ALA A 32 8.974 -0.983 -8.494 1.00 0.07 O ATOM 476 CB ALA A 32 6.630 -3.244 -7.654 1.00 0.05 C ATOM 0 H ALA A 32 5.787 -1.838 -5.909 1.00 0.03 H new ATOM 0 HA ALA A 32 8.420 -2.603 -6.685 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.167 -3.708 -8.481 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.402 -3.998 -6.901 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.702 -2.808 -8.023 1.00 0.05 H new ATOM 482 N SER A 33 6.855 -0.263 -8.360 1.00 0.05 N ATOM 483 CA SER A 33 7.031 0.828 -9.296 1.00 0.07 C ATOM 484 C SER A 33 8.141 1.753 -8.808 1.00 0.06 C ATOM 485 O SER A 33 8.947 2.252 -9.592 1.00 0.08 O ATOM 486 CB SER A 33 5.712 1.591 -9.421 1.00 0.10 C ATOM 487 OG SER A 33 5.852 2.758 -10.213 1.00 0.69 O ATOM 0 H SER A 33 5.915 -0.330 -7.969 1.00 0.05 H new ATOM 0 HA SER A 33 7.314 0.439 -10.274 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.956 0.941 -9.862 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.356 1.866 -8.428 1.00 0.10 H new ATOM 0 HG SER A 33 4.989 3.219 -10.272 1.00 0.69 H new ATOM 493 N VAL A 34 8.174 1.955 -7.497 1.00 0.04 N ATOM 494 CA VAL A 34 9.168 2.795 -6.867 1.00 0.04 C ATOM 495 C VAL A 34 10.533 2.191 -7.029 1.00 0.05 C ATOM 496 O VAL A 34 11.437 2.770 -7.631 1.00 0.07 O ATOM 497 CB VAL A 34 8.919 2.905 -5.362 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.804 3.961 -4.739 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.481 3.189 -5.081 1.00 0.04 C ATOM 0 H VAL A 34 7.509 1.538 -6.846 1.00 0.04 H new ATOM 0 HA VAL A 34 9.105 3.775 -7.340 1.00 0.04 H new ATOM 0 HB VAL A 34 9.172 1.945 -4.911 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.605 4.017 -3.669 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.850 3.701 -4.901 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.595 4.927 -5.198 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.328 3.263 -4.004 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.197 4.129 -5.553 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.866 2.382 -5.480 1.00 0.04 H new ATOM 509 N LEU A 35 10.646 1.005 -6.474 1.00 0.04 N ATOM 510 CA LEU A 35 11.903 0.315 -6.342 1.00 0.06 C ATOM 511 C LEU A 35 12.552 -0.028 -7.680 1.00 0.08 C ATOM 512 O LEU A 35 13.775 -0.116 -7.774 1.00 0.12 O ATOM 513 CB LEU A 35 11.646 -0.935 -5.535 1.00 0.05 C ATOM 514 CG LEU A 35 12.011 -0.877 -4.052 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.977 0.544 -3.498 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.030 -1.739 -3.306 1.00 0.06 C ATOM 0 H LEU A 35 9.852 0.487 -6.097 1.00 0.04 H new ATOM 0 HA LEU A 35 12.613 0.974 -5.843 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.587 -1.182 -5.616 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.200 -1.755 -5.991 1.00 0.05 H new ATOM 0 HG LEU A 35 13.033 -1.235 -3.928 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.244 0.529 -2.441 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.688 1.164 -4.043 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.974 0.956 -3.613 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.264 -1.719 -2.242 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.020 -1.360 -3.463 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.094 -2.764 -3.672 1.00 0.06 H new ATOM 528 N GLY A 36 11.753 -0.234 -8.711 1.00 0.08 N ATOM 529 CA GLY A 36 12.328 -0.559 -9.997 1.00 0.11 C ATOM 530 C GLY A 36 11.743 -1.811 -10.589 1.00 0.13 C ATOM 531 O GLY A 36 12.284 -2.379 -11.538 1.00 0.17 O ATOM 0 H GLY A 36 10.735 -0.184 -8.685 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.168 0.273 -10.683 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.406 -0.681 -9.889 1.00 0.11 H new ATOM 535 N TYR A 37 10.644 -2.243 -10.022 1.00 0.11 N ATOM 536 CA TYR A 37 10.063 -3.528 -10.346 1.00 0.14 C ATOM 537 C TYR A 37 8.895 -3.365 -11.304 1.00 0.17 C ATOM 538 O TYR A 37 8.375 -2.263 -11.483 1.00 0.24 O ATOM 539 CB TYR A 37 9.591 -4.196 -9.061 1.00 0.11 C ATOM 540 CG TYR A 37 10.612 -4.192 -7.953 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.204 -4.262 -6.639 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.973 -4.123 -8.217 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.115 -4.270 -5.611 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.898 -4.120 -7.198 1.00 0.13 C ATOM 545 CZ TYR A 37 12.466 -4.196 -5.890 1.00 0.12 C ATOM 546 OH TYR A 37 13.381 -4.208 -4.862 1.00 0.15 O ATOM 0 H TYR A 37 10.124 -1.715 -9.321 1.00 0.11 H new ATOM 0 HA TYR A 37 10.816 -4.148 -10.832 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.690 -3.691 -8.712 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.314 -5.227 -9.281 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.149 -4.311 -6.413 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.312 -4.071 -9.241 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.776 -4.334 -4.588 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.953 -4.059 -7.420 1.00 0.13 H new ATOM 0 HH TYR A 37 14.287 -4.150 -5.230 1.00 0.15 H new ATOM 556 N ALA A 38 8.479 -4.465 -11.909 1.00 0.21 N ATOM 557 CA ALA A 38 7.400 -4.432 -12.882 1.00 0.24 C ATOM 558 C ALA A 38 6.348 -5.488 -12.588 1.00 0.23 C ATOM 559 O ALA A 38 5.308 -5.545 -13.254 1.00 0.26 O ATOM 560 CB ALA A 38 7.956 -4.626 -14.281 1.00 0.33 C ATOM 0 H ALA A 38 8.872 -5.392 -11.744 1.00 0.21 H new ATOM 0 HA ALA A 38 6.919 -3.456 -12.814 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.140 -4.600 -15.004 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.665 -3.829 -14.505 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.463 -5.589 -14.341 1.00 0.33 H new ATOM 566 N SER A 39 6.612 -6.324 -11.599 1.00 0.21 N ATOM 567 CA SER A 39 5.691 -7.380 -11.240 1.00 0.23 C ATOM 568 C SER A 39 5.924 -7.809 -9.792 1.00 0.20 C ATOM 569 O SER A 39 5.757 -8.976 -9.441 1.00 0.25 O ATOM 570 CB SER A 39 5.861 -8.562 -12.205 1.00 0.32 C ATOM 571 OG SER A 39 4.868 -9.556 -11.994 1.00 1.15 O ATOM 0 H SER A 39 7.459 -6.289 -11.031 1.00 0.21 H new ATOM 0 HA SER A 39 4.667 -7.015 -11.321 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.806 -8.204 -13.233 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.850 -9.001 -12.073 1.00 0.32 H new ATOM 0 HG SER A 39 4.813 -9.765 -11.038 1.00 1.15 H new ATOM 577 N THR A 40 6.299 -6.837 -8.957 1.00 0.14 N ATOM 578 CA THR A 40 6.599 -7.067 -7.537 1.00 0.13 C ATOM 579 C THR A 40 7.522 -8.271 -7.342 1.00 0.16 C ATOM 580 O THR A 40 7.338 -9.082 -6.435 1.00 0.22 O ATOM 581 CB THR A 40 5.305 -7.229 -6.706 1.00 0.14 C ATOM 582 OG1 THR A 40 4.504 -8.316 -7.196 1.00 0.18 O ATOM 583 CG2 THR A 40 4.496 -5.944 -6.759 1.00 0.11 C ATOM 0 H THR A 40 6.404 -5.864 -9.245 1.00 0.14 H new ATOM 0 HA THR A 40 7.125 -6.183 -7.175 1.00 0.13 H new ATOM 0 HB THR A 40 5.590 -7.447 -5.677 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.045 -8.881 -7.786 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.585 -6.063 -6.172 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.087 -5.125 -6.350 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.234 -5.721 -7.793 1.00 0.11 H new ATOM 591 N GLU A 41 8.524 -8.356 -8.201 1.00 0.21 N ATOM 592 CA GLU A 41 9.441 -9.486 -8.232 1.00 0.26 C ATOM 593 C GLU A 41 10.338 -9.545 -6.995 1.00 0.25 C ATOM 594 O GLU A 41 10.616 -10.627 -6.478 1.00 0.40 O ATOM 595 CB GLU A 41 10.293 -9.441 -9.510 1.00 0.37 C ATOM 596 CG GLU A 41 10.900 -8.080 -9.822 1.00 0.47 C ATOM 597 CD GLU A 41 10.008 -7.233 -10.710 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.949 -6.778 -10.239 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.362 -7.013 -11.882 1.00 1.58 O ATOM 0 H GLU A 41 8.726 -7.641 -8.900 1.00 0.21 H new ATOM 0 HA GLU A 41 8.837 -10.393 -8.230 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.098 -10.171 -9.420 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.675 -9.750 -10.353 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.088 -7.548 -8.890 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.865 -8.220 -10.310 1.00 0.47 H new ATOM 606 N SER A 42 10.775 -8.395 -6.508 1.00 0.27 N ATOM 607 CA SER A 42 11.718 -8.366 -5.396 1.00 0.32 C ATOM 608 C SER A 42 11.122 -7.695 -4.166 1.00 0.28 C ATOM 609 O SER A 42 11.777 -6.891 -3.502 1.00 0.41 O ATOM 610 CB SER A 42 13.001 -7.652 -5.824 1.00 0.45 C ATOM 611 OG SER A 42 13.553 -8.258 -6.981 1.00 1.23 O ATOM 0 H SER A 42 10.497 -7.478 -6.858 1.00 0.27 H new ATOM 0 HA SER A 42 11.949 -9.396 -5.124 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.788 -6.602 -6.024 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.727 -7.681 -5.011 1.00 0.45 H new ATOM 0 HG SER A 42 14.372 -7.785 -7.239 1.00 1.23 H new ATOM 617 N LEU A 43 9.871 -8.011 -3.884 1.00 0.16 N ATOM 618 CA LEU A 43 9.206 -7.488 -2.710 1.00 0.12 C ATOM 619 C LEU A 43 8.785 -8.579 -1.745 1.00 0.13 C ATOM 620 O LEU A 43 8.885 -9.774 -2.038 1.00 0.19 O ATOM 621 CB LEU A 43 7.989 -6.705 -3.147 1.00 0.09 C ATOM 622 CG LEU A 43 8.312 -5.448 -3.929 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.070 -4.897 -4.562 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.940 -4.421 -3.020 1.00 0.10 C ATOM 0 H LEU A 43 9.296 -8.630 -4.456 1.00 0.16 H new ATOM 0 HA LEU A 43 9.914 -6.848 -2.183 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.356 -7.348 -3.759 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.409 -6.433 -2.265 1.00 0.09 H new ATOM 0 HG LEU A 43 9.021 -5.696 -4.719 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.316 -3.994 -5.121 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.647 -5.639 -5.239 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.342 -4.657 -3.787 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.169 -3.521 -3.591 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.247 -4.174 -2.216 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.859 -4.825 -2.595 1.00 0.10 H new ATOM 636 N ASP A 44 8.313 -8.142 -0.593 1.00 0.10 N ATOM 637 CA ASP A 44 7.775 -9.026 0.421 1.00 0.12 C ATOM 638 C ASP A 44 6.658 -8.298 1.143 1.00 0.12 C ATOM 639 O ASP A 44 6.776 -7.106 1.425 1.00 0.19 O ATOM 640 CB ASP A 44 8.848 -9.409 1.443 1.00 0.14 C ATOM 641 CG ASP A 44 8.560 -10.731 2.124 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.515 -11.494 2.383 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.377 -11.020 2.405 1.00 0.29 O ATOM 0 H ASP A 44 8.292 -7.156 -0.333 1.00 0.10 H new ATOM 0 HA ASP A 44 7.412 -9.935 -0.059 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.816 -9.465 0.944 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.923 -8.625 2.197 1.00 0.14 H new ATOM 648 N THR A 45 5.578 -8.991 1.438 1.00 0.09 N ATOM 649 CA THR A 45 4.505 -8.395 2.205 1.00 0.08 C ATOM 650 C THR A 45 4.721 -8.647 3.687 1.00 0.08 C ATOM 651 O THR A 45 4.053 -8.059 4.530 1.00 0.11 O ATOM 652 CB THR A 45 3.130 -8.937 1.789 1.00 0.09 C ATOM 653 OG1 THR A 45 3.168 -10.365 1.669 1.00 0.15 O ATOM 654 CG2 THR A 45 2.673 -8.323 0.482 1.00 0.09 C ATOM 0 H THR A 45 5.420 -9.960 1.161 1.00 0.09 H new ATOM 0 HA THR A 45 4.519 -7.324 2.004 1.00 0.08 H new ATOM 0 HB THR A 45 2.416 -8.664 2.566 1.00 0.09 H new ATOM 0 HG1 THR A 45 2.521 -10.654 0.992 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.697 -8.726 0.213 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.601 -7.241 0.594 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.392 -8.560 -0.302 1.00 0.09 H new ATOM 662 N HIS A 46 5.670 -9.521 3.995 1.00 0.07 N ATOM 663 CA HIS A 46 5.956 -9.876 5.374 1.00 0.08 C ATOM 664 C HIS A 46 7.184 -9.132 5.877 1.00 0.08 C ATOM 665 O HIS A 46 7.538 -9.227 7.053 1.00 0.12 O ATOM 666 CB HIS A 46 6.183 -11.383 5.513 1.00 0.12 C ATOM 667 CG HIS A 46 4.982 -12.215 5.202 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.382 -13.048 6.118 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.286 -12.358 4.057 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.370 -13.668 5.546 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.289 -13.270 4.293 1.00 0.33 N ATOM 0 H HIS A 46 6.254 -9.996 3.306 1.00 0.07 H new ATOM 0 HA HIS A 46 5.093 -9.590 5.975 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.997 -11.679 4.851 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.506 -11.598 6.532 1.00 0.12 H new ATOM 0 HD1 HIS A 46 4.675 -13.167 7.088 1.00 0.27 H new ATOM 0 HD2 HIS A 46 4.478 -11.848 3.125 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.717 -14.383 6.024 1.00 0.34 H new ATOM 680 N GLU A 47 7.828 -8.385 4.989 1.00 0.08 N ATOM 681 CA GLU A 47 9.029 -7.647 5.346 1.00 0.08 C ATOM 682 C GLU A 47 8.768 -6.158 5.170 1.00 0.07 C ATOM 683 O GLU A 47 7.954 -5.757 4.336 1.00 0.07 O ATOM 684 CB GLU A 47 10.220 -8.130 4.508 1.00 0.10 C ATOM 685 CG GLU A 47 10.641 -7.200 3.386 1.00 0.12 C ATOM 686 CD GLU A 47 11.669 -7.839 2.471 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.588 -7.623 1.243 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.565 -8.551 2.970 1.00 0.57 O ATOM 0 H GLU A 47 7.538 -8.275 4.017 1.00 0.08 H new ATOM 0 HA GLU A 47 9.284 -7.827 6.391 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.072 -8.282 5.171 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.972 -9.101 4.079 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.765 -6.915 2.803 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.053 -6.284 3.810 1.00 0.12 H new ATOM 695 N SER A 48 9.436 -5.348 5.972 1.00 0.07 N ATOM 696 CA SER A 48 9.127 -3.930 6.044 1.00 0.07 C ATOM 697 C SER A 48 9.827 -3.159 4.935 1.00 0.06 C ATOM 698 O SER A 48 10.926 -3.513 4.523 1.00 0.09 O ATOM 699 CB SER A 48 9.543 -3.381 7.405 1.00 0.11 C ATOM 700 OG SER A 48 9.304 -4.329 8.433 1.00 0.54 O ATOM 0 H SER A 48 10.196 -5.647 6.583 1.00 0.07 H new ATOM 0 HA SER A 48 8.052 -3.806 5.915 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.601 -3.119 7.387 1.00 0.11 H new ATOM 0 HB3 SER A 48 8.991 -2.465 7.615 1.00 0.11 H new ATOM 0 HG SER A 48 9.581 -3.954 9.295 1.00 0.54 H new ATOM 706 N PHE A 49 9.166 -2.094 4.475 1.00 0.05 N ATOM 707 CA PHE A 49 9.655 -1.241 3.384 1.00 0.05 C ATOM 708 C PHE A 49 11.064 -0.744 3.639 1.00 0.06 C ATOM 709 O PHE A 49 11.794 -0.417 2.706 1.00 0.06 O ATOM 710 CB PHE A 49 8.734 -0.043 3.191 1.00 0.05 C ATOM 711 CG PHE A 49 7.337 -0.411 2.811 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.960 -0.492 1.483 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.397 -0.661 3.786 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.664 -0.815 1.140 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.107 -0.983 3.451 1.00 0.05 C ATOM 716 CZ PHE A 49 4.737 -1.059 2.129 1.00 0.04 C ATOM 0 H PHE A 49 8.267 -1.795 4.852 1.00 0.05 H new ATOM 0 HA PHE A 49 9.664 -1.854 2.483 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.709 0.536 4.114 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.152 0.604 2.420 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.687 -0.301 0.708 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.679 -0.603 4.827 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.377 -0.876 0.101 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.381 -1.177 4.226 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.720 -1.310 1.866 1.00 0.04 H new ATOM 726 N LYS A 50 11.404 -0.628 4.904 1.00 0.07 N ATOM 727 CA LYS A 50 12.759 -0.354 5.319 1.00 0.09 C ATOM 728 C LYS A 50 13.728 -1.291 4.622 1.00 0.09 C ATOM 729 O LYS A 50 14.704 -0.864 4.008 1.00 0.13 O ATOM 730 CB LYS A 50 12.839 -0.534 6.823 1.00 0.14 C ATOM 731 CG LYS A 50 14.159 -0.108 7.438 1.00 1.25 C ATOM 732 CD LYS A 50 14.762 1.120 6.757 1.00 2.09 C ATOM 733 CE LYS A 50 13.894 2.361 6.896 1.00 2.22 C ATOM 734 NZ LYS A 50 14.451 3.503 6.119 1.00 2.98 N ATOM 0 H LYS A 50 10.744 -0.722 5.676 1.00 0.07 H new ATOM 0 HA LYS A 50 13.032 0.666 5.049 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.035 0.037 7.288 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.664 -1.583 7.061 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.009 0.106 8.496 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.866 -0.935 7.377 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.744 1.320 7.185 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.913 0.905 5.699 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.884 2.141 6.550 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.817 2.637 7.948 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 14.113 4.398 6.527 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 15.490 3.475 6.158 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.139 3.434 5.129 1.00 2.98 H new ATOM 748 N ASP A 51 13.428 -2.565 4.715 1.00 0.10 N ATOM 749 CA ASP A 51 14.222 -3.595 4.061 1.00 0.12 C ATOM 750 C ASP A 51 14.097 -3.496 2.540 1.00 0.12 C ATOM 751 O ASP A 51 15.029 -3.814 1.808 1.00 0.20 O ATOM 752 CB ASP A 51 13.792 -4.979 4.541 1.00 0.18 C ATOM 753 CG ASP A 51 14.773 -6.064 4.139 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.472 -6.606 5.016 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.849 -6.379 2.930 1.00 0.58 O ATOM 0 H ASP A 51 12.631 -2.922 5.242 1.00 0.10 H new ATOM 0 HA ASP A 51 15.268 -3.441 4.327 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.691 -4.969 5.626 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.809 -5.213 4.132 1.00 0.18 H new ATOM 760 N LEU A 52 12.944 -3.015 2.077 1.00 0.08 N ATOM 761 CA LEU A 52 12.680 -2.844 0.649 1.00 0.07 C ATOM 762 C LEU A 52 13.522 -1.706 0.097 1.00 0.08 C ATOM 763 O LEU A 52 13.715 -1.579 -1.112 1.00 0.11 O ATOM 764 CB LEU A 52 11.194 -2.557 0.413 1.00 0.06 C ATOM 765 CG LEU A 52 10.252 -3.768 0.436 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.340 -4.496 1.747 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.817 -3.346 0.212 1.00 0.08 C ATOM 0 H LEU A 52 12.170 -2.734 2.678 1.00 0.08 H new ATOM 0 HA LEU A 52 12.945 -3.766 0.132 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.858 -1.849 1.171 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.091 -2.063 -0.553 1.00 0.06 H new ATOM 0 HG LEU A 52 10.566 -4.431 -0.370 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.662 -5.349 1.735 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.361 -4.846 1.901 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.061 -3.822 2.557 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.172 -4.224 0.233 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.514 -2.654 0.998 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.729 -2.855 -0.757 1.00 0.08 H new ATOM 779 N GLY A 53 14.013 -0.876 1.002 1.00 0.06 N ATOM 780 CA GLY A 53 14.912 0.180 0.625 1.00 0.06 C ATOM 781 C GLY A 53 14.301 1.558 0.719 1.00 0.07 C ATOM 782 O GLY A 53 14.934 2.543 0.335 1.00 0.12 O ATOM 0 H GLY A 53 13.800 -0.920 1.998 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.795 0.139 1.263 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.250 0.011 -0.397 1.00 0.06 H new ATOM 786 N PHE A 54 13.079 1.647 1.227 1.00 0.05 N ATOM 787 CA PHE A 54 12.395 2.926 1.314 1.00 0.05 C ATOM 788 C PHE A 54 12.991 3.828 2.395 1.00 0.07 C ATOM 789 O PHE A 54 13.616 3.356 3.351 1.00 0.12 O ATOM 790 CB PHE A 54 10.899 2.720 1.546 1.00 0.04 C ATOM 791 CG PHE A 54 10.216 2.109 0.367 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.619 2.899 -0.597 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.157 0.739 0.235 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.971 2.331 -1.671 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.518 0.161 -0.834 1.00 0.06 C ATOM 796 CZ PHE A 54 8.977 0.993 -1.847 1.00 0.04 C ATOM 0 H PHE A 54 12.546 0.853 1.582 1.00 0.05 H new ATOM 0 HA PHE A 54 12.537 3.434 0.360 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.754 2.081 2.417 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.435 3.679 1.774 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.661 3.974 -0.507 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.620 0.111 0.982 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.453 2.962 -2.379 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.429 -0.913 -0.902 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.574 0.560 -2.751 1.00 0.04 H new ATOM 806 N ASP A 55 12.761 5.128 2.236 1.00 0.08 N ATOM 807 CA ASP A 55 13.291 6.144 3.144 1.00 0.12 C ATOM 808 C ASP A 55 12.567 7.463 2.883 1.00 0.09 C ATOM 809 O ASP A 55 11.492 7.456 2.286 1.00 0.08 O ATOM 810 CB ASP A 55 14.797 6.325 2.938 1.00 0.22 C ATOM 811 CG ASP A 55 15.488 6.891 4.164 1.00 0.76 C ATOM 812 OD1 ASP A 55 15.906 6.100 5.035 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.615 8.130 4.261 1.00 1.05 O ATOM 0 H ASP A 55 12.201 5.509 1.473 1.00 0.08 H new ATOM 0 HA ASP A 55 13.127 5.825 4.173 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.244 5.364 2.685 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.967 6.989 2.090 1.00 0.22 H new ATOM 818 N SER A 56 13.164 8.591 3.269 1.00 0.12 N ATOM 819 CA SER A 56 12.545 9.906 3.074 1.00 0.13 C ATOM 820 C SER A 56 12.622 10.358 1.608 1.00 0.12 C ATOM 821 O SER A 56 12.755 11.543 1.307 1.00 0.14 O ATOM 822 CB SER A 56 13.217 10.938 3.983 1.00 0.18 C ATOM 823 OG SER A 56 13.129 10.549 5.344 1.00 1.18 O ATOM 0 H SER A 56 14.078 8.622 3.720 1.00 0.12 H new ATOM 0 HA SER A 56 11.491 9.823 3.337 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.264 11.051 3.700 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.744 11.910 3.847 1.00 0.18 H new ATOM 0 HG SER A 56 13.566 11.222 5.906 1.00 1.18 H new ATOM 829 N LEU A 57 12.486 9.394 0.709 1.00 0.11 N ATOM 830 CA LEU A 57 12.548 9.612 -0.721 1.00 0.11 C ATOM 831 C LEU A 57 11.544 8.712 -1.426 1.00 0.08 C ATOM 832 O LEU A 57 10.519 9.162 -1.931 1.00 0.08 O ATOM 833 CB LEU A 57 13.944 9.267 -1.209 1.00 0.14 C ATOM 834 CG LEU A 57 15.075 9.979 -0.480 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.410 9.349 -0.828 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.076 11.460 -0.814 1.00 0.21 C ATOM 0 H LEU A 57 12.326 8.419 0.963 1.00 0.11 H new ATOM 0 HA LEU A 57 12.315 10.654 -0.939 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.091 8.191 -1.113 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.010 9.504 -2.271 1.00 0.14 H new ATOM 0 HG LEU A 57 14.916 9.872 0.593 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.207 9.870 -0.298 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.405 8.299 -0.534 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.579 9.424 -1.902 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.891 11.952 -0.284 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.210 11.591 -1.888 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.127 11.902 -0.511 1.00 0.21 H new ATOM 848 N THR A 58 11.847 7.424 -1.417 1.00 0.06 N ATOM 849 CA THR A 58 11.045 6.428 -2.101 1.00 0.05 C ATOM 850 C THR A 58 9.707 6.209 -1.416 1.00 0.04 C ATOM 851 O THR A 58 8.689 6.010 -2.077 1.00 0.04 O ATOM 852 CB THR A 58 11.813 5.105 -2.165 1.00 0.05 C ATOM 853 OG1 THR A 58 12.540 4.924 -0.942 1.00 0.07 O ATOM 854 CG2 THR A 58 12.772 5.096 -3.336 1.00 0.07 C ATOM 0 H THR A 58 12.659 7.041 -0.933 1.00 0.06 H new ATOM 0 HA THR A 58 10.846 6.795 -3.108 1.00 0.05 H new ATOM 0 HB THR A 58 11.102 4.290 -2.300 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.383 4.460 -1.128 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.306 4.146 -3.361 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.214 5.223 -4.264 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.487 5.912 -3.227 1.00 0.07 H new ATOM 862 N ALA A 59 9.711 6.236 -0.092 1.00 0.04 N ATOM 863 CA ALA A 59 8.484 6.131 0.671 1.00 0.04 C ATOM 864 C ALA A 59 7.531 7.236 0.275 1.00 0.04 C ATOM 865 O ALA A 59 6.323 7.051 0.258 1.00 0.05 O ATOM 866 CB ALA A 59 8.770 6.219 2.161 1.00 0.04 C ATOM 0 H ALA A 59 10.554 6.330 0.474 1.00 0.04 H new ATOM 0 HA ALA A 59 8.029 5.164 0.456 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.836 6.138 2.716 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.437 5.407 2.452 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.243 7.175 2.385 1.00 0.04 H new ATOM 872 N LEU A 60 8.100 8.384 -0.043 1.00 0.05 N ATOM 873 CA LEU A 60 7.330 9.551 -0.421 1.00 0.07 C ATOM 874 C LEU A 60 6.594 9.310 -1.724 1.00 0.06 C ATOM 875 O LEU A 60 5.390 9.550 -1.808 1.00 0.07 O ATOM 876 CB LEU A 60 8.247 10.772 -0.542 1.00 0.09 C ATOM 877 CG LEU A 60 8.789 11.338 0.783 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.670 11.915 1.616 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.507 10.279 1.595 1.00 0.36 C ATOM 0 H LEU A 60 9.109 8.532 -0.046 1.00 0.05 H new ATOM 0 HA LEU A 60 6.590 9.743 0.356 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.094 10.505 -1.174 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.701 11.563 -1.057 1.00 0.09 H new ATOM 0 HG LEU A 60 9.499 12.123 0.523 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.076 12.309 2.548 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.182 12.718 1.064 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.942 11.134 1.839 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.874 10.719 2.522 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.817 9.468 1.826 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.347 9.888 1.021 1.00 0.36 H new ATOM 891 N GLU A 61 7.304 8.811 -2.730 1.00 0.05 N ATOM 892 CA GLU A 61 6.671 8.524 -4.011 1.00 0.05 C ATOM 893 C GLU A 61 5.784 7.293 -3.917 1.00 0.05 C ATOM 894 O GLU A 61 4.799 7.187 -4.631 1.00 0.06 O ATOM 895 CB GLU A 61 7.695 8.358 -5.131 1.00 0.07 C ATOM 896 CG GLU A 61 8.915 7.548 -4.748 1.00 0.11 C ATOM 897 CD GLU A 61 9.905 7.434 -5.886 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.723 6.542 -6.740 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.874 8.220 -5.922 1.00 0.44 O ATOM 0 H GLU A 61 8.301 8.600 -2.686 1.00 0.05 H new ATOM 0 HA GLU A 61 6.049 9.384 -4.258 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.210 7.881 -5.983 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.018 9.345 -5.460 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.402 8.011 -3.890 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.604 6.550 -4.438 1.00 0.11 H new ATOM 906 N LEU A 62 6.129 6.368 -3.038 1.00 0.04 N ATOM 907 CA LEU A 62 5.273 5.218 -2.783 1.00 0.03 C ATOM 908 C LEU A 62 3.990 5.654 -2.117 1.00 0.04 C ATOM 909 O LEU A 62 2.902 5.235 -2.499 1.00 0.05 O ATOM 910 CB LEU A 62 5.945 4.219 -1.874 1.00 0.03 C ATOM 911 CG LEU A 62 5.035 3.082 -1.446 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.529 2.328 -2.653 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.768 2.169 -0.506 1.00 0.04 C ATOM 0 H LEU A 62 6.990 6.388 -2.491 1.00 0.04 H new ATOM 0 HA LEU A 62 5.069 4.755 -3.749 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.816 3.805 -2.383 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.310 4.736 -0.986 1.00 0.03 H new ATOM 0 HG LEU A 62 4.171 3.493 -0.924 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.878 1.516 -2.328 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.970 3.006 -3.297 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.374 1.917 -3.206 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.110 1.355 -0.202 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.645 1.759 -1.007 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.082 2.729 0.375 1.00 0.04 H new ATOM 925 N ARG A 63 4.139 6.488 -1.108 1.00 0.05 N ATOM 926 CA ARG A 63 3.016 7.054 -0.409 1.00 0.06 C ATOM 927 C ARG A 63 2.150 7.747 -1.434 1.00 0.06 C ATOM 928 O ARG A 63 0.940 7.551 -1.491 1.00 0.08 O ATOM 929 CB ARG A 63 3.534 8.049 0.623 1.00 0.10 C ATOM 930 CG ARG A 63 2.495 9.045 1.098 1.00 0.15 C ATOM 931 CD ARG A 63 3.145 10.357 1.503 1.00 0.43 C ATOM 932 NE ARG A 63 3.934 10.938 0.413 1.00 0.21 N ATOM 933 CZ ARG A 63 3.957 12.238 0.120 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.271 13.102 0.856 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.679 12.674 -0.905 1.00 0.76 N ATOM 0 H ARG A 63 5.046 6.790 -0.753 1.00 0.05 H new ATOM 0 HA ARG A 63 2.435 6.291 0.109 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.914 7.499 1.484 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.376 8.594 0.196 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.769 9.224 0.305 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.948 8.630 1.944 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.374 11.064 1.809 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.788 10.192 2.368 1.00 0.43 H new ATOM 0 HE ARG A 63 4.500 10.309 -0.156 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.723 12.773 1.650 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.292 14.096 0.628 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.216 12.014 -1.468 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.697 13.669 -1.130 1.00 0.76 H new ATOM 949 N ASP A 64 2.829 8.504 -2.285 1.00 0.06 N ATOM 950 CA ASP A 64 2.215 9.182 -3.406 1.00 0.07 C ATOM 951 C ASP A 64 1.468 8.192 -4.289 1.00 0.06 C ATOM 952 O ASP A 64 0.341 8.446 -4.713 1.00 0.07 O ATOM 953 CB ASP A 64 3.296 9.883 -4.214 1.00 0.09 C ATOM 954 CG ASP A 64 2.734 10.762 -5.310 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.695 10.313 -6.474 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.329 11.905 -5.015 1.00 0.39 O ATOM 0 H ASP A 64 3.834 8.663 -2.211 1.00 0.06 H new ATOM 0 HA ASP A 64 1.499 9.913 -3.032 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.906 10.490 -3.545 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.955 9.135 -4.656 1.00 0.09 H new ATOM 961 N HIS A 65 2.101 7.049 -4.537 1.00 0.05 N ATOM 962 CA HIS A 65 1.506 5.997 -5.336 1.00 0.05 C ATOM 963 C HIS A 65 0.231 5.483 -4.699 1.00 0.05 C ATOM 964 O HIS A 65 -0.763 5.319 -5.383 1.00 0.06 O ATOM 965 CB HIS A 65 2.477 4.843 -5.514 1.00 0.04 C ATOM 966 CG HIS A 65 3.657 5.138 -6.382 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.879 4.588 -6.369 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.684 6.095 -7.374 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.628 5.204 -7.335 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.888 6.111 -7.927 1.00 0.05 N flip ATOM 0 H HIS A 65 3.035 6.832 -4.189 1.00 0.05 H new ATOM 0 HA HIS A 65 1.268 6.423 -6.311 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.836 4.535 -4.532 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.937 3.996 -5.936 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.857 6.730 -7.655 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.658 4.980 -7.571 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.188 6.724 -8.684 1.00 0.05 H new ATOM 979 N LEU A 66 0.251 5.249 -3.388 1.00 0.04 N ATOM 980 CA LEU A 66 -0.898 4.663 -2.701 1.00 0.04 C ATOM 981 C LEU A 66 -2.091 5.600 -2.733 1.00 0.05 C ATOM 982 O LEU A 66 -3.224 5.174 -2.895 1.00 0.06 O ATOM 983 CB LEU A 66 -0.547 4.356 -1.251 1.00 0.05 C ATOM 984 CG LEU A 66 0.197 3.039 -0.988 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.132 2.678 -2.124 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.983 3.151 0.298 1.00 0.38 C ATOM 0 H LEU A 66 1.046 5.455 -2.783 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.158 3.741 -3.221 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.063 5.174 -0.867 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.470 4.347 -0.671 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.548 2.247 -0.908 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.637 1.740 -1.895 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.560 2.567 -3.045 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.873 3.467 -2.250 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.511 2.216 0.484 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.704 3.964 0.214 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.302 3.354 1.124 1.00 0.38 H new ATOM 998 N GLN A 67 -1.827 6.879 -2.560 1.00 0.05 N ATOM 999 CA GLN A 67 -2.882 7.888 -2.552 1.00 0.07 C ATOM 1000 C GLN A 67 -3.451 8.063 -3.937 1.00 0.07 C ATOM 1001 O GLN A 67 -4.642 8.277 -4.109 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.326 9.209 -2.070 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.453 9.034 -0.862 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.505 10.189 -0.638 1.00 0.11 C ATOM 1005 OE1 GLN A 67 0.013 10.739 -1.721 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.214 10.556 0.501 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.888 7.252 -2.422 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.673 7.557 -1.880 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.752 9.676 -2.870 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.147 9.885 -1.831 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.083 8.914 0.019 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.876 8.115 -0.969 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.640 10.101 1.308 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.453 11.315 0.637 1.00 0.10 H new ATOM 1015 N THR A 68 -2.584 7.980 -4.921 1.00 0.06 N ATOM 1016 CA THR A 68 -2.985 8.036 -6.303 1.00 0.08 C ATOM 1017 C THR A 68 -3.743 6.769 -6.676 1.00 0.07 C ATOM 1018 O THR A 68 -4.767 6.806 -7.362 1.00 0.09 O ATOM 1019 CB THR A 68 -1.721 8.227 -7.165 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.495 9.626 -7.398 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.787 7.476 -8.485 1.00 0.10 C ATOM 0 H THR A 68 -1.579 7.872 -4.782 1.00 0.06 H new ATOM 0 HA THR A 68 -3.659 8.875 -6.478 1.00 0.08 H new ATOM 0 HB THR A 68 -0.885 7.805 -6.607 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.690 9.741 -7.945 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.870 7.649 -9.048 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.899 6.409 -8.291 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.640 7.831 -9.063 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.212 5.662 -6.205 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.819 4.357 -6.370 1.00 0.07 C ATOM 1031 C ALA A 69 -5.203 4.284 -5.734 1.00 0.10 C ATOM 1032 O ALA A 69 -6.169 3.895 -6.382 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.912 3.310 -5.765 1.00 0.08 C ATOM 0 H ALA A 69 -2.333 5.642 -5.688 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.947 4.173 -7.437 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.363 2.325 -5.885 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.945 3.331 -6.268 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.773 3.518 -4.704 1.00 0.08 H new ATOM 1039 N THR A 70 -5.295 4.669 -4.469 1.00 0.10 N ATOM 1040 CA THR A 70 -6.526 4.482 -3.708 1.00 0.13 C ATOM 1041 C THR A 70 -7.464 5.669 -3.847 1.00 0.14 C ATOM 1042 O THR A 70 -8.683 5.514 -3.946 1.00 0.16 O ATOM 1043 CB THR A 70 -6.221 4.254 -2.214 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.581 5.415 -1.662 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.303 3.061 -2.042 1.00 0.13 C ATOM 0 H THR A 70 -4.537 5.111 -3.948 1.00 0.10 H new ATOM 0 HA THR A 70 -7.017 3.600 -4.120 1.00 0.13 H new ATOM 0 HB THR A 70 -7.161 4.068 -1.695 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.665 5.478 -2.005 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.096 2.911 -0.982 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.784 2.171 -2.447 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.368 3.242 -2.573 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.876 6.849 -3.875 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.655 8.069 -3.904 1.00 0.15 C ATOM 1055 C GLY A 71 -7.888 8.598 -2.510 1.00 0.19 C ATOM 1056 O GLY A 71 -8.629 9.559 -2.304 1.00 0.31 O ATOM 0 H GLY A 71 -5.865 6.988 -3.878 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -7.137 8.821 -4.500 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.612 7.881 -4.390 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.244 7.960 -1.549 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.386 8.311 -0.151 1.00 0.17 C ATOM 1062 C LEU A 72 -6.224 9.204 0.266 1.00 0.17 C ATOM 1063 O LEU A 72 -5.436 9.644 -0.577 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.433 7.034 0.700 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.761 6.242 0.694 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.863 7.014 1.402 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.206 5.883 -0.714 1.00 0.32 C ATOM 0 H LEU A 72 -6.607 7.182 -1.719 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.316 8.858 0.003 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.639 6.369 0.359 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.203 7.304 1.731 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.573 5.314 1.235 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.785 6.433 1.382 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.572 7.198 2.436 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.023 7.966 0.896 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.143 5.328 -0.669 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.352 6.795 -1.293 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.443 5.269 -1.191 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.100 9.456 1.557 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.086 10.375 2.047 1.00 0.20 C ATOM 1081 C ASN A 73 -4.190 9.676 3.059 1.00 0.17 C ATOM 1082 O ASN A 73 -4.550 9.520 4.229 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.736 11.608 2.675 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.750 12.746 2.890 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.553 12.530 3.090 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.245 13.972 2.846 1.00 1.26 N ATOM 0 H ASN A 73 -6.685 9.040 2.282 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.477 10.700 1.204 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.548 11.952 2.034 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.180 11.332 3.631 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.631 14.775 2.980 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -6.241 14.114 2.678 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.031 9.243 2.591 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.073 8.550 3.430 1.00 0.09 C ATOM 1095 C LEU A 74 -1.058 9.545 4.011 1.00 0.13 C ATOM 1096 O LEU A 74 -1.323 10.746 4.027 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.402 7.434 2.629 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.337 6.300 2.190 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.075 6.638 0.895 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.552 5.019 2.034 1.00 0.42 C ATOM 0 H LEU A 74 -2.731 9.362 1.624 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.585 8.088 4.274 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.942 7.870 1.742 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.597 7.010 3.229 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.092 6.169 2.966 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.726 5.808 0.620 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.674 7.536 1.042 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.351 6.811 0.098 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.222 4.218 1.722 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.776 5.157 1.281 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.091 4.757 2.986 1.00 0.42 H new ATOM 1112 N SER A 75 0.105 9.075 4.474 1.00 0.15 N ATOM 1113 CA SER A 75 0.978 9.936 5.273 1.00 0.22 C ATOM 1114 C SER A 75 2.451 9.806 4.868 1.00 0.15 C ATOM 1115 O SER A 75 2.815 8.885 4.144 1.00 0.12 O ATOM 1116 CB SER A 75 0.808 9.611 6.758 1.00 0.35 C ATOM 1117 OG SER A 75 1.456 10.567 7.577 1.00 0.98 O ATOM 0 H SER A 75 0.455 8.130 4.315 1.00 0.15 H new ATOM 0 HA SER A 75 0.683 10.968 5.086 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.253 9.579 7.005 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.213 8.620 6.963 1.00 0.35 H new ATOM 0 HG SER A 75 1.327 10.332 8.519 1.00 0.98 H new ATOM 1123 N SER A 76 3.291 10.721 5.348 1.00 0.21 N ATOM 1124 CA SER A 76 4.703 10.764 4.965 1.00 0.22 C ATOM 1125 C SER A 76 5.439 9.491 5.393 1.00 0.18 C ATOM 1126 O SER A 76 6.093 8.833 4.582 1.00 0.23 O ATOM 1127 CB SER A 76 5.374 11.993 5.588 1.00 0.31 C ATOM 1128 OG SER A 76 6.688 12.179 5.091 1.00 1.32 O ATOM 0 H SER A 76 3.016 11.448 6.008 1.00 0.21 H new ATOM 0 HA SER A 76 4.756 10.831 3.878 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.776 12.880 5.378 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.407 11.880 6.672 1.00 0.31 H new ATOM 0 HG SER A 76 7.086 12.972 5.507 1.00 1.32 H new ATOM 1134 N THR A 77 5.279 9.117 6.655 1.00 0.15 N ATOM 1135 CA THR A 77 5.983 7.972 7.213 1.00 0.13 C ATOM 1136 C THR A 77 5.056 6.777 7.222 1.00 0.10 C ATOM 1137 O THR A 77 5.143 5.894 8.065 1.00 0.11 O ATOM 1138 CB THR A 77 6.493 8.262 8.636 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.444 8.829 9.435 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.674 9.213 8.584 1.00 0.21 C ATOM 0 H THR A 77 4.664 9.593 7.315 1.00 0.15 H new ATOM 0 HA THR A 77 6.853 7.762 6.591 1.00 0.13 H new ATOM 0 HB THR A 77 6.813 7.323 9.089 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.781 9.007 10.338 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.026 9.411 9.596 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.478 8.763 8.001 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.367 10.149 8.117 1.00 0.21 H new ATOM 1148 N LEU A 78 4.183 6.785 6.236 1.00 0.08 N ATOM 1149 CA LEU A 78 3.133 5.798 6.055 1.00 0.06 C ATOM 1150 C LEU A 78 3.667 4.367 6.197 1.00 0.05 C ATOM 1151 O LEU A 78 3.225 3.607 7.058 1.00 0.06 O ATOM 1152 CB LEU A 78 2.543 6.049 4.662 1.00 0.06 C ATOM 1153 CG LEU A 78 1.331 5.228 4.234 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.752 4.012 3.433 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.492 4.846 5.437 1.00 0.09 C ATOM 0 H LEU A 78 4.183 7.503 5.512 1.00 0.08 H new ATOM 0 HA LEU A 78 2.368 5.898 6.825 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.270 7.102 4.601 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.334 5.882 3.930 1.00 0.06 H new ATOM 0 HG LEU A 78 0.712 5.844 3.582 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.868 3.445 3.141 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.289 4.332 2.540 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.402 3.383 4.041 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.368 4.261 5.110 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.093 4.253 6.127 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.146 5.749 5.941 1.00 0.09 H new ATOM 1167 N ILE A 79 4.622 4.020 5.356 1.00 0.05 N ATOM 1168 CA ILE A 79 5.186 2.672 5.337 1.00 0.05 C ATOM 1169 C ILE A 79 6.207 2.442 6.444 1.00 0.06 C ATOM 1170 O ILE A 79 6.868 1.404 6.488 1.00 0.07 O ATOM 1171 CB ILE A 79 5.843 2.404 3.984 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.045 3.309 3.773 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.859 2.615 2.855 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.533 3.307 2.351 1.00 0.05 C ATOM 0 H ILE A 79 5.030 4.654 4.669 1.00 0.05 H new ATOM 0 HA ILE A 79 4.359 1.982 5.506 1.00 0.05 H new ATOM 0 HB ILE A 79 6.173 1.365 3.984 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.783 4.327 4.061 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.854 2.990 4.430 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.351 2.418 1.902 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.016 1.935 2.976 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.501 3.644 2.872 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.393 3.971 2.260 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.824 2.296 2.068 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.736 3.653 1.692 1.00 0.05 H new ATOM 1186 N PHE A 80 6.337 3.405 7.329 1.00 0.08 N ATOM 1187 CA PHE A 80 7.206 3.261 8.480 1.00 0.10 C ATOM 1188 C PHE A 80 6.355 3.326 9.730 1.00 0.12 C ATOM 1189 O PHE A 80 6.819 3.091 10.846 1.00 0.19 O ATOM 1190 CB PHE A 80 8.280 4.343 8.469 1.00 0.11 C ATOM 1191 CG PHE A 80 9.134 4.279 7.235 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.431 5.435 6.528 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.663 3.078 6.800 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.238 5.396 5.409 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.466 3.027 5.679 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.674 4.133 4.928 1.00 0.14 C ATOM 0 H PHE A 80 5.851 4.300 7.275 1.00 0.08 H new ATOM 0 HA PHE A 80 7.721 2.301 8.452 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.807 5.323 8.532 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.911 4.236 9.352 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.025 6.380 6.858 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.445 2.170 7.343 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.532 6.307 4.909 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.933 2.095 5.398 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.168 4.056 3.970 1.00 0.14 H new ATOM 1206 N ASP A 81 5.097 3.668 9.505 1.00 0.11 N ATOM 1207 CA ASP A 81 4.069 3.591 10.516 1.00 0.13 C ATOM 1208 C ASP A 81 3.500 2.194 10.467 1.00 0.10 C ATOM 1209 O ASP A 81 3.216 1.561 11.482 1.00 0.12 O ATOM 1210 CB ASP A 81 2.956 4.584 10.215 1.00 0.18 C ATOM 1211 CG ASP A 81 2.320 5.150 11.466 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.507 4.445 12.098 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.618 6.311 11.814 1.00 0.82 O ATOM 0 H ASP A 81 4.763 4.010 8.604 1.00 0.11 H new ATOM 0 HA ASP A 81 4.487 3.822 11.496 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.357 5.401 9.615 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.190 4.093 9.614 1.00 0.18 H new ATOM 1218 N HIS A 82 3.348 1.737 9.236 1.00 0.06 N ATOM 1219 CA HIS A 82 2.842 0.429 8.930 1.00 0.05 C ATOM 1220 C HIS A 82 3.929 -0.301 8.172 1.00 0.05 C ATOM 1221 O HIS A 82 4.178 -0.018 7.002 1.00 0.05 O ATOM 1222 CB HIS A 82 1.571 0.559 8.097 1.00 0.05 C ATOM 1223 CG HIS A 82 0.623 1.560 8.674 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.501 2.885 8.445 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.274 1.262 9.671 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.450 3.364 9.307 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.901 2.361 10.037 1.00 0.11 N flip ATOM 0 H HIS A 82 3.581 2.286 8.408 1.00 0.06 H new ATOM 0 HA HIS A 82 2.585 -0.127 9.832 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.832 0.852 7.080 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.079 -0.411 8.033 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.439 0.280 10.089 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.776 4.391 9.377 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.615 2.426 10.763 1.00 0.11 H new ATOM 1236 N PRO A 83 4.589 -1.235 8.847 1.00 0.05 N ATOM 1237 CA PRO A 83 5.880 -1.778 8.419 1.00 0.06 C ATOM 1238 C PRO A 83 5.864 -2.423 7.045 1.00 0.05 C ATOM 1239 O PRO A 83 6.781 -2.225 6.252 1.00 0.06 O ATOM 1240 CB PRO A 83 6.206 -2.825 9.490 1.00 0.08 C ATOM 1241 CG PRO A 83 4.900 -3.135 10.142 1.00 0.09 C ATOM 1242 CD PRO A 83 4.114 -1.860 10.086 1.00 0.06 C ATOM 0 HA PRO A 83 6.616 -0.979 8.326 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.647 -3.718 9.047 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.925 -2.439 10.212 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.382 -3.939 9.620 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.043 -3.463 11.171 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.041 -2.048 10.058 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.304 -1.230 10.955 1.00 0.06 H new ATOM 1250 N THR A 84 4.836 -3.190 6.756 1.00 0.04 N ATOM 1251 CA THR A 84 4.818 -3.978 5.556 1.00 0.04 C ATOM 1252 C THR A 84 3.677 -3.559 4.662 1.00 0.03 C ATOM 1253 O THR A 84 2.723 -2.939 5.120 1.00 0.03 O ATOM 1254 CB THR A 84 4.682 -5.466 5.900 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.450 -5.690 6.601 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.845 -5.928 6.763 1.00 0.07 C ATOM 0 H THR A 84 4.004 -3.281 7.339 1.00 0.04 H new ATOM 0 HA THR A 84 5.758 -3.816 5.028 1.00 0.04 H new ATOM 0 HB THR A 84 4.687 -6.036 4.971 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.489 -6.553 7.063 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.728 -6.987 6.995 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.780 -5.776 6.225 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.862 -5.353 7.689 1.00 0.07 H new ATOM 1264 N PRO A 85 3.762 -3.889 3.369 1.00 0.04 N ATOM 1265 CA PRO A 85 2.659 -3.689 2.436 1.00 0.03 C ATOM 1266 C PRO A 85 1.421 -4.426 2.913 1.00 0.04 C ATOM 1267 O PRO A 85 0.309 -4.170 2.473 1.00 0.04 O ATOM 1268 CB PRO A 85 3.172 -4.290 1.124 1.00 0.04 C ATOM 1269 CG PRO A 85 4.655 -4.322 1.253 1.00 0.05 C ATOM 1270 CD PRO A 85 4.948 -4.464 2.718 1.00 0.04 C ATOM 0 HA PRO A 85 2.375 -2.642 2.336 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.770 -5.291 0.968 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.865 -3.686 0.270 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.076 -5.155 0.690 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.100 -3.410 0.854 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.092 -5.508 2.998 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.856 -3.931 2.998 1.00 0.04 H new ATOM 1278 N HIS A 86 1.646 -5.331 3.838 1.00 0.04 N ATOM 1279 CA HIS A 86 0.574 -6.044 4.501 1.00 0.04 C ATOM 1280 C HIS A 86 -0.094 -5.111 5.497 1.00 0.04 C ATOM 1281 O HIS A 86 -1.313 -4.975 5.522 1.00 0.06 O ATOM 1282 CB HIS A 86 1.151 -7.285 5.193 1.00 0.06 C ATOM 1283 CG HIS A 86 0.412 -7.749 6.418 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.386 -8.869 6.449 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.392 -7.242 7.673 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.862 -9.033 7.669 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.406 -8.059 8.433 1.00 0.16 N ATOM 0 H HIS A 86 2.579 -5.595 4.154 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.176 -6.373 3.782 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.174 -8.103 4.473 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.184 -7.076 5.471 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.909 -6.357 8.013 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.516 -9.831 7.988 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.612 -7.934 9.424 1.00 0.16 H new ATOM 1296 N ALA A 87 0.741 -4.444 6.283 1.00 0.03 N ATOM 1297 CA ALA A 87 0.283 -3.540 7.326 1.00 0.03 C ATOM 1298 C ALA A 87 -0.269 -2.279 6.712 1.00 0.03 C ATOM 1299 O ALA A 87 -1.085 -1.572 7.300 1.00 0.06 O ATOM 1300 CB ALA A 87 1.432 -3.200 8.260 1.00 0.04 C ATOM 0 H ALA A 87 1.756 -4.516 6.214 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.506 -4.031 7.896 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.080 -2.523 9.038 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.811 -4.114 8.718 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.231 -2.720 7.695 1.00 0.04 H new ATOM 1306 N VAL A 88 0.183 -2.019 5.514 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.206 -0.836 4.794 1.00 0.03 C ATOM 1308 C VAL A 88 -1.493 -1.078 4.042 1.00 0.03 C ATOM 1309 O VAL A 88 -2.389 -0.242 4.054 1.00 0.04 O ATOM 1310 CB VAL A 88 0.890 -0.417 3.814 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.397 0.673 2.892 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.141 0.020 4.556 1.00 0.03 C ATOM 0 H VAL A 88 0.832 -2.622 5.009 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.359 -0.034 5.516 1.00 0.03 H new ATOM 0 HB VAL A 88 1.148 -1.282 3.203 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.194 0.955 2.204 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.461 0.310 2.325 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.102 1.542 3.481 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.906 0.313 3.838 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.905 0.867 5.200 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.511 -0.806 5.163 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.587 -2.224 3.398 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.788 -2.566 2.668 1.00 0.04 C ATOM 1324 C ALA A 89 -3.980 -2.624 3.601 1.00 0.04 C ATOM 1325 O ALA A 89 -5.048 -2.146 3.252 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.632 -3.875 1.925 1.00 0.04 C ATOM 0 H ALA A 89 -0.851 -2.929 3.366 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.960 -1.783 1.929 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.553 -4.101 1.388 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.809 -3.795 1.215 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.422 -4.674 2.636 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.801 -3.167 4.808 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.902 -3.206 5.761 1.00 0.05 C ATOM 1334 C GLU A 90 -5.136 -1.814 6.330 1.00 0.05 C ATOM 1335 O GLU A 90 -6.236 -1.477 6.769 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.622 -4.203 6.879 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.291 -3.979 7.560 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.076 -4.906 8.732 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.448 -4.537 9.864 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.538 -6.011 8.530 1.00 0.30 O ATOM 0 H GLU A 90 -2.926 -3.575 5.139 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.802 -3.535 5.242 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.418 -4.139 7.621 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.648 -5.213 6.471 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.488 -4.122 6.837 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.232 -2.946 7.903 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.085 -1.007 6.310 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.182 0.387 6.678 1.00 0.05 C ATOM 1349 C HIS A 91 -5.008 1.144 5.646 1.00 0.05 C ATOM 1350 O HIS A 91 -5.608 2.176 5.945 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.785 0.999 6.808 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.801 2.488 6.868 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.191 3.202 7.979 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.501 3.398 5.922 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.130 4.490 7.712 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.712 4.639 6.469 1.00 0.09 N ATOM 0 H HIS A 91 -3.148 -1.304 6.039 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.681 0.464 7.644 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.307 0.610 7.707 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.176 0.682 5.961 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.158 3.190 4.919 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.380 5.289 8.394 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.569 5.530 5.993 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.030 0.630 4.427 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.801 1.239 3.362 1.00 0.06 C ATOM 1367 C LEU A 92 -7.280 0.969 3.559 1.00 0.08 C ATOM 1368 O LEU A 92 -8.114 1.654 2.991 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.301 0.756 1.997 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.222 1.648 1.372 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.249 2.153 2.426 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.465 0.901 0.300 1.00 0.09 C ATOM 0 H LEU A 92 -4.520 -0.210 4.153 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.663 2.320 3.393 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.905 -0.254 2.104 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.148 0.695 1.313 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.725 2.504 0.922 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.495 2.783 1.953 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.791 2.734 3.173 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.763 1.305 2.908 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.705 1.553 -0.130 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.987 0.024 0.736 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.157 0.586 -0.481 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.579 0.012 4.429 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.958 -0.332 4.775 1.00 0.10 C ATOM 1386 C LEU A 93 -9.500 0.714 5.713 1.00 0.11 C ATOM 1387 O LEU A 93 -10.683 1.037 5.714 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.032 -1.686 5.466 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.934 -2.923 4.578 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.870 -2.754 3.512 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.618 -4.121 5.441 1.00 0.42 C ATOM 0 H LEU A 93 -6.877 -0.547 4.914 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.542 -0.376 3.856 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.231 -1.734 6.204 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -9.973 -1.736 6.014 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.888 -3.068 4.071 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.826 -3.653 2.897 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.116 -1.897 2.885 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.902 -2.591 3.986 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.546 -5.011 4.816 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.670 -3.960 5.954 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.410 -4.258 6.177 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.591 1.244 6.506 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.899 2.278 7.474 1.00 0.13 C ATOM 1405 C GLU A 94 -9.418 3.524 6.780 1.00 0.14 C ATOM 1406 O GLU A 94 -10.181 4.308 7.347 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.633 2.597 8.251 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.289 1.547 9.288 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.400 1.363 10.300 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -9.311 0.551 10.046 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.356 2.014 11.366 1.00 0.64 O ATOM 0 H GLU A 94 -7.609 0.967 6.497 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.677 1.927 8.152 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.801 2.696 7.553 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.751 3.561 8.745 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.091 0.598 8.791 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.373 1.834 9.804 1.00 0.26 H new ATOM 1418 N GLN A 95 -8.987 3.693 5.546 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.367 4.830 4.740 1.00 0.14 C ATOM 1420 C GLN A 95 -10.747 4.602 4.131 1.00 0.15 C ATOM 1421 O GLN A 95 -11.447 5.538 3.748 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.330 4.979 3.636 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.915 4.691 4.107 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.396 5.731 5.067 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.728 6.909 4.977 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.600 5.285 6.016 1.00 0.13 N ATOM 0 H GLN A 95 -8.360 3.041 5.074 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.410 5.732 5.350 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.579 4.303 2.818 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.375 5.993 3.237 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.889 3.713 4.589 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.253 4.638 3.243 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.352 4.296 6.050 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.232 5.928 6.717 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.121 3.338 4.068 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.308 2.894 3.370 1.00 0.19 C ATOM 1437 C ILE A 96 -13.582 3.144 4.178 1.00 0.24 C ATOM 1438 O ILE A 96 -13.610 2.987 5.400 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.121 1.406 3.043 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.812 1.262 2.295 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.258 0.819 2.236 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.797 1.924 0.933 1.00 0.19 C ATOM 0 H ILE A 96 -10.599 2.580 4.508 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.434 3.468 2.452 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.111 0.847 3.979 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.012 1.687 2.901 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.591 0.202 2.173 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.060 -0.235 2.041 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.189 0.916 2.795 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.346 1.353 1.290 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.824 1.773 0.466 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.572 1.484 0.306 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.984 2.992 1.045 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.643 3.547 3.472 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.915 3.987 4.061 1.00 0.33 C ATOM 1456 C PRO A 97 -16.803 2.847 4.569 1.00 0.35 C ATOM 1457 O PRO A 97 -17.695 2.380 3.860 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.588 4.689 2.887 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.102 3.932 1.708 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.677 3.614 2.005 1.00 0.28 C ATOM 0 HA PRO A 97 -15.751 4.602 4.946 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.674 4.653 2.967 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.307 5.741 2.833 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.684 3.023 1.557 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.191 4.523 0.797 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.373 2.670 1.552 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -14.005 4.382 1.622 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.567 2.412 5.797 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.434 1.421 6.424 1.00 0.39 C ATOM 1470 C GLY A 98 -17.197 0.005 5.933 1.00 0.38 C ATOM 1471 O GLY A 98 -16.923 -0.894 6.729 1.00 0.42 O ATOM 0 H GLY A 98 -15.789 2.725 6.377 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.285 1.452 7.503 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.474 1.691 6.238 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.320 -0.188 4.622 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.085 -1.486 3.985 1.00 0.34 C ATOM 1477 C ILE A 99 -15.723 -2.055 4.357 1.00 0.37 C ATOM 1478 O ILE A 99 -15.539 -3.268 4.408 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.154 -1.380 2.450 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.700 0.009 2.002 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.558 -1.684 1.952 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.942 0.018 0.698 1.00 0.29 C ATOM 0 H ILE A 99 -17.585 0.550 3.969 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.871 -2.149 4.347 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.482 -2.120 2.015 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.575 0.652 1.906 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.070 0.442 2.779 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.584 -1.603 0.865 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.838 -2.695 2.248 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.260 -0.972 2.386 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.656 1.040 0.451 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.047 -0.597 0.793 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.575 -0.383 -0.094 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.776 -1.172 4.602 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.445 -1.596 4.950 1.00 0.28 C ATOM 1496 C GLY A 100 -13.227 -1.594 6.450 1.00 0.56 C ATOM 1497 O GLY A 100 -13.467 -2.638 7.094 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.843 -0.542 7.001 1.00 1.31 O ATOM 0 H GLY A 100 -14.907 -0.161 4.566 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.269 -2.598 4.559 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.718 -0.936 4.476 1.00 0.28 H new