USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=25 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= -1.03 F(o=-4.5,f=-3.3) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.4! K(o=-3.3!,f=-5.1) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0892 K(o=-3.3,f=-4) USER MOD Set 2.1: A 45 THR OG1 : rot -110:sc= 1.05 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.131 X(o=0.92,f=1.1) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot -50:sc= 0.385 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=-0.00411 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.72! C(o=-4.7!,f=-14!) USER MOD Single : A 23 THR OG1 : rot -35:sc= -1.33! USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= 0.274 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.53! C(o=-2.5!,f=-5.5!) USER MOD Single : A 33 SER OG : rot 68:sc= 0.321 USER MOD Single : A 39 SER OG : rot -36:sc= 1.08 USER MOD Single : A 40 THR OG1 : rot 19:sc= 1.02 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 167:sc= -0.0251 (180deg=-0.225) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -146:sc= -3.2! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.65 F(o=-2.8,f=-1.7) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.34 F(o=-4.5!,f=-2.3) USER MOD Single : A 68 THR OG1 : rot 93:sc= 0.121 USER MOD Single : A 70 THR OG1 : rot -69:sc= 1.59 USER MOD Single : A 73 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 75 SER OG : rot 180:sc=-0.00627 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 -160:sc= -0.802 USER MOD Single : A 86 HIS : no HD1:sc= -0.504 X(o=-0.5,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.604 4.923 -7.249 1.00 0.30 N ATOM 60 CA LEU A 6 -11.539 4.261 -7.979 1.00 0.23 C ATOM 61 C LEU A 6 -11.171 2.934 -7.321 1.00 0.22 C ATOM 62 O LEU A 6 -11.369 1.867 -7.903 1.00 0.31 O ATOM 63 CB LEU A 6 -10.317 5.178 -8.035 1.00 0.21 C ATOM 64 CG LEU A 6 -9.008 4.525 -8.480 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.156 3.880 -9.849 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.899 5.561 -8.496 1.00 0.29 C ATOM 0 HA LEU A 6 -11.885 4.051 -8.991 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.537 6.003 -8.713 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.166 5.610 -7.046 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.753 3.739 -7.769 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.210 3.423 -10.140 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -9.931 3.115 -9.809 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.433 4.639 -10.581 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.968 5.092 -8.814 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.158 6.360 -9.190 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.774 5.976 -7.496 1.00 0.29 H new ATOM 78 N LEU A 7 -10.651 2.999 -6.108 1.00 0.16 N ATOM 79 CA LEU A 7 -10.271 1.796 -5.397 1.00 0.15 C ATOM 80 C LEU A 7 -11.450 1.218 -4.646 1.00 0.20 C ATOM 81 O LEU A 7 -11.582 0.018 -4.515 1.00 0.22 O ATOM 82 CB LEU A 7 -9.140 2.083 -4.425 1.00 0.14 C ATOM 83 CG LEU A 7 -7.930 1.170 -4.597 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.320 -0.248 -4.223 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.420 1.219 -6.030 1.00 0.19 C ATOM 0 H LEU A 7 -10.484 3.867 -5.599 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.932 1.068 -6.134 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.822 3.118 -4.548 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.516 1.984 -3.407 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.127 1.511 -3.943 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.459 -0.906 -4.344 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.652 -0.272 -3.185 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.129 -0.586 -4.871 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.557 0.561 -6.132 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.208 0.891 -6.708 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.129 2.240 -6.278 1.00 0.19 H new ATOM 97 N THR A 8 -12.309 2.086 -4.173 1.00 0.24 N ATOM 98 CA THR A 8 -13.464 1.691 -3.376 1.00 0.31 C ATOM 99 C THR A 8 -14.369 0.729 -4.148 1.00 0.35 C ATOM 100 O THR A 8 -14.985 -0.162 -3.564 1.00 0.38 O ATOM 101 CB THR A 8 -14.244 2.939 -2.928 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.462 3.680 -1.981 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.593 2.588 -2.322 1.00 0.45 C ATOM 0 H THR A 8 -12.235 3.092 -4.325 1.00 0.24 H new ATOM 0 HA THR A 8 -13.108 1.163 -2.491 1.00 0.31 H new ATOM 0 HB THR A 8 -14.434 3.545 -3.814 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.959 4.476 -1.698 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.106 3.502 -2.021 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.197 2.059 -3.060 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.445 1.951 -1.450 1.00 0.45 H new ATOM 111 N SER A 9 -14.399 0.880 -5.467 1.00 0.36 N ATOM 112 CA SER A 9 -15.155 -0.022 -6.324 1.00 0.42 C ATOM 113 C SER A 9 -14.527 -1.419 -6.295 1.00 0.39 C ATOM 114 O SER A 9 -15.185 -2.422 -6.572 1.00 0.43 O ATOM 115 CB SER A 9 -15.203 0.538 -7.749 1.00 0.49 C ATOM 116 OG SER A 9 -15.784 -0.381 -8.657 1.00 1.16 O ATOM 0 H SER A 9 -13.907 1.621 -5.966 1.00 0.36 H new ATOM 0 HA SER A 9 -16.178 -0.105 -5.956 1.00 0.42 H new ATOM 0 HB2 SER A 9 -15.775 1.466 -7.756 1.00 0.49 H new ATOM 0 HB3 SER A 9 -14.193 0.784 -8.077 1.00 0.49 H new ATOM 0 HG SER A 9 -15.799 0.011 -9.555 1.00 1.16 H new ATOM 122 N LYS A 10 -13.246 -1.469 -5.948 1.00 0.33 N ATOM 123 CA LYS A 10 -12.555 -2.729 -5.721 1.00 0.31 C ATOM 124 C LYS A 10 -13.027 -3.335 -4.414 1.00 0.28 C ATOM 125 O LYS A 10 -13.610 -4.414 -4.397 1.00 0.29 O ATOM 126 CB LYS A 10 -11.037 -2.512 -5.643 1.00 0.27 C ATOM 127 CG LYS A 10 -10.218 -3.792 -5.568 1.00 0.34 C ATOM 128 CD LYS A 10 -10.267 -4.592 -6.864 1.00 0.75 C ATOM 129 CE LYS A 10 -11.296 -5.713 -6.808 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.314 -6.510 -8.061 1.00 0.77 N ATOM 0 H LYS A 10 -12.662 -0.643 -5.817 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.777 -3.397 -6.553 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.719 -1.943 -6.517 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.815 -1.902 -4.767 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.182 -3.544 -5.337 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.588 -4.409 -4.749 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.504 -3.925 -7.693 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.283 -5.014 -7.066 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.075 -6.367 -5.965 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.285 -5.290 -6.632 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.027 -7.263 -7.983 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.550 -5.891 -8.863 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.377 -6.935 -8.216 1.00 0.77 H new ATOM 144 N LEU A 11 -12.791 -2.606 -3.325 1.00 0.24 N ATOM 145 CA LEU A 11 -13.062 -3.109 -1.977 1.00 0.23 C ATOM 146 C LEU A 11 -14.524 -3.470 -1.795 1.00 0.27 C ATOM 147 O LEU A 11 -14.860 -4.331 -0.987 1.00 0.28 O ATOM 148 CB LEU A 11 -12.654 -2.092 -0.905 1.00 0.21 C ATOM 149 CG LEU A 11 -11.182 -1.680 -0.903 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.319 -2.824 -1.392 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.966 -0.449 -1.757 1.00 0.19 C ATOM 0 H LEU A 11 -12.411 -1.660 -3.349 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.461 -4.011 -1.858 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.262 -1.196 -1.031 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.897 -2.507 0.073 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.894 -1.436 0.120 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.273 -2.519 -1.386 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.450 -3.685 -0.736 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.613 -3.093 -2.407 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.911 -0.175 -1.740 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.270 -0.660 -2.782 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.561 0.375 -1.364 1.00 0.19 H new ATOM 163 N ALA A 12 -15.387 -2.813 -2.551 1.00 0.30 N ATOM 164 CA ALA A 12 -16.814 -3.101 -2.522 1.00 0.35 C ATOM 165 C ALA A 12 -17.085 -4.555 -2.896 1.00 0.36 C ATOM 166 O ALA A 12 -18.084 -5.142 -2.483 1.00 0.40 O ATOM 167 CB ALA A 12 -17.546 -2.169 -3.472 1.00 0.38 C ATOM 0 H ALA A 12 -15.123 -2.070 -3.198 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.179 -2.940 -1.508 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.613 -2.389 -3.447 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.381 -1.136 -3.167 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.170 -2.313 -4.485 1.00 0.38 H new ATOM 173 N GLY A 13 -16.184 -5.123 -3.685 1.00 0.35 N ATOM 174 CA GLY A 13 -16.313 -6.503 -4.096 1.00 0.37 C ATOM 175 C GLY A 13 -15.654 -7.460 -3.120 1.00 0.34 C ATOM 176 O GLY A 13 -15.854 -8.672 -3.197 1.00 0.38 O ATOM 0 H GLY A 13 -15.359 -4.646 -4.050 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.369 -6.754 -4.190 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.866 -6.629 -5.082 1.00 0.37 H new ATOM 180 N LEU A 14 -14.872 -6.919 -2.194 1.00 0.29 N ATOM 181 CA LEU A 14 -14.153 -7.727 -1.231 1.00 0.26 C ATOM 182 C LEU A 14 -14.781 -7.666 0.128 1.00 0.26 C ATOM 183 O LEU A 14 -15.747 -6.944 0.375 1.00 0.29 O ATOM 184 CB LEU A 14 -12.724 -7.240 -1.067 1.00 0.23 C ATOM 185 CG LEU A 14 -11.786 -7.486 -2.228 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.236 -8.686 -3.037 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.680 -6.236 -3.059 1.00 0.24 C ATOM 0 H LEU A 14 -14.722 -5.915 -2.094 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.181 -8.745 -1.619 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.750 -6.168 -0.872 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.302 -7.715 -0.182 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.790 -7.723 -1.853 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.547 -8.844 -3.867 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.247 -9.571 -2.400 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.238 -8.507 -3.427 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.004 -6.412 -3.896 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.666 -5.967 -3.439 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.293 -5.423 -2.445 1.00 0.24 H new ATOM 199 N THR A 15 -14.210 -8.463 0.986 1.00 0.25 N ATOM 200 CA THR A 15 -14.408 -8.365 2.406 1.00 0.26 C ATOM 201 C THR A 15 -13.158 -7.719 2.960 1.00 0.24 C ATOM 202 O THR A 15 -12.159 -7.691 2.250 1.00 0.21 O ATOM 203 CB THR A 15 -14.605 -9.766 3.002 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.403 -10.539 2.849 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.725 -10.473 2.270 1.00 0.31 C ATOM 0 H THR A 15 -13.579 -9.216 0.712 1.00 0.25 H new ATOM 0 HA THR A 15 -15.293 -7.779 2.653 1.00 0.26 H new ATOM 0 HB THR A 15 -14.848 -9.666 4.060 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.536 -11.431 3.233 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.865 -11.468 2.693 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.647 -9.901 2.375 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.471 -10.560 1.214 1.00 0.31 H new ATOM 213 N ALA A 16 -13.189 -7.203 4.182 1.00 0.26 N ATOM 214 CA ALA A 16 -12.031 -6.506 4.747 1.00 0.26 C ATOM 215 C ALA A 16 -10.731 -7.257 4.470 1.00 0.23 C ATOM 216 O ALA A 16 -9.751 -6.661 4.047 1.00 0.23 O ATOM 217 CB ALA A 16 -12.208 -6.297 6.240 1.00 0.31 C ATOM 0 H ALA A 16 -13.998 -7.251 4.802 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.966 -5.533 4.259 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.337 -5.778 6.640 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.102 -5.699 6.420 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.312 -7.264 6.733 1.00 0.31 H new ATOM 223 N THR A 17 -10.749 -8.571 4.665 1.00 0.24 N ATOM 224 CA THR A 17 -9.585 -9.409 4.428 1.00 0.24 C ATOM 225 C THR A 17 -9.148 -9.380 2.960 1.00 0.22 C ATOM 226 O THR A 17 -7.963 -9.244 2.663 1.00 0.28 O ATOM 227 CB THR A 17 -9.868 -10.860 4.853 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.239 -10.896 6.237 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.652 -11.737 4.625 1.00 0.30 C ATOM 0 H THR A 17 -11.570 -9.082 4.991 1.00 0.24 H new ATOM 0 HA THR A 17 -8.772 -9.005 5.031 1.00 0.24 H new ATOM 0 HB THR A 17 -10.688 -11.243 4.245 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.420 -11.822 6.503 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.877 -12.758 4.933 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.389 -11.727 3.567 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.815 -11.357 5.211 1.00 0.30 H new ATOM 237 N GLU A 18 -10.097 -9.498 2.043 1.00 0.20 N ATOM 238 CA GLU A 18 -9.788 -9.490 0.635 1.00 0.19 C ATOM 239 C GLU A 18 -9.406 -8.089 0.184 1.00 0.17 C ATOM 240 O GLU A 18 -8.632 -7.912 -0.754 1.00 0.16 O ATOM 241 CB GLU A 18 -10.986 -9.998 -0.140 1.00 0.23 C ATOM 242 CG GLU A 18 -11.418 -11.394 0.237 1.00 0.27 C ATOM 243 CD GLU A 18 -12.684 -11.796 -0.476 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.621 -12.653 -1.383 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.745 -11.243 -0.137 1.00 0.43 O ATOM 0 H GLU A 18 -11.089 -9.600 2.258 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.937 -10.145 0.445 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.822 -9.316 0.016 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.752 -9.977 -1.204 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.623 -12.099 -0.006 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.574 -11.449 1.314 1.00 0.27 H new ATOM 252 N GLN A 19 -9.961 -7.095 0.864 1.00 0.16 N ATOM 253 CA GLN A 19 -9.591 -5.710 0.644 1.00 0.16 C ATOM 254 C GLN A 19 -8.131 -5.509 1.009 1.00 0.15 C ATOM 255 O GLN A 19 -7.412 -4.748 0.362 1.00 0.17 O ATOM 256 CB GLN A 19 -10.484 -4.809 1.483 1.00 0.18 C ATOM 257 CG GLN A 19 -11.944 -4.972 1.143 1.00 0.20 C ATOM 258 CD GLN A 19 -12.867 -4.213 2.065 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.536 -3.956 3.215 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.050 -3.892 1.573 1.00 0.24 N ATOM 0 H GLN A 19 -10.676 -7.228 1.579 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.724 -5.454 -0.407 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.332 -5.033 2.539 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.192 -3.770 1.332 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.110 -4.636 0.119 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.200 -6.031 1.177 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.282 -4.127 0.608 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.732 -3.409 2.158 1.00 0.24 H new ATOM 269 N ARG A 20 -7.703 -6.201 2.057 1.00 0.18 N ATOM 270 CA ARG A 20 -6.286 -6.253 2.401 1.00 0.22 C ATOM 271 C ARG A 20 -5.525 -6.854 1.242 1.00 0.18 C ATOM 272 O ARG A 20 -4.554 -6.291 0.762 1.00 0.24 O ATOM 273 CB ARG A 20 -6.029 -7.121 3.632 1.00 0.38 C ATOM 274 CG ARG A 20 -7.056 -6.952 4.720 1.00 0.64 C ATOM 275 CD ARG A 20 -6.715 -7.770 5.948 1.00 0.46 C ATOM 276 NE ARG A 20 -7.683 -7.577 7.026 1.00 0.96 N ATOM 277 CZ ARG A 20 -7.571 -8.125 8.238 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.542 -8.916 8.523 1.00 0.94 N ATOM 279 NH2 ARG A 20 -8.488 -7.879 9.162 1.00 1.77 N ATOM 0 H ARG A 20 -8.311 -6.731 2.681 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.959 -5.236 2.617 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.004 -8.168 3.328 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.044 -6.882 4.034 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.126 -5.899 4.993 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.035 -7.250 4.345 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -6.678 -8.826 5.680 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -5.721 -7.495 6.301 1.00 0.46 H new ATOM 0 HE ARG A 20 -8.494 -6.987 6.841 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -5.834 -9.107 7.814 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.461 -9.333 9.450 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -9.279 -7.271 8.947 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -8.403 -8.297 10.088 1.00 1.77 H new ATOM 293 N ALA A 21 -6.022 -7.993 0.785 1.00 0.19 N ATOM 294 CA ALA A 21 -5.354 -8.796 -0.234 1.00 0.19 C ATOM 295 C ALA A 21 -5.132 -8.027 -1.529 1.00 0.16 C ATOM 296 O ALA A 21 -4.053 -8.086 -2.123 1.00 0.19 O ATOM 297 CB ALA A 21 -6.163 -10.053 -0.506 1.00 0.21 C ATOM 0 H ALA A 21 -6.903 -8.390 1.110 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.370 -9.062 0.152 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.662 -10.651 -1.267 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.251 -10.634 0.412 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.157 -9.777 -0.858 1.00 0.21 H new ATOM 303 N VAL A 22 -6.145 -7.296 -1.954 1.00 0.12 N ATOM 304 CA VAL A 22 -6.100 -6.617 -3.237 1.00 0.12 C ATOM 305 C VAL A 22 -5.083 -5.480 -3.261 1.00 0.08 C ATOM 306 O VAL A 22 -4.370 -5.312 -4.248 1.00 0.10 O ATOM 307 CB VAL A 22 -7.489 -6.102 -3.663 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.405 -7.271 -3.981 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.104 -5.233 -2.575 1.00 0.16 C ATOM 0 H VAL A 22 -7.009 -7.157 -1.431 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.775 -7.365 -3.960 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.368 -5.492 -4.558 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.383 -6.896 -4.281 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.977 -7.858 -4.794 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.513 -7.900 -3.097 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.083 -4.882 -2.900 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.213 -5.817 -1.661 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.457 -4.377 -2.384 1.00 0.16 H new ATOM 319 N THR A 23 -4.993 -4.692 -2.201 1.00 0.06 N ATOM 320 CA THR A 23 -3.967 -3.668 -2.169 1.00 0.04 C ATOM 321 C THR A 23 -2.716 -4.142 -1.473 1.00 0.05 C ATOM 322 O THR A 23 -1.706 -3.480 -1.535 1.00 0.11 O ATOM 323 CB THR A 23 -4.432 -2.338 -1.592 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.334 -1.429 -1.521 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.069 -2.488 -0.230 1.00 0.05 C ATOM 0 H THR A 23 -5.596 -4.739 -1.379 1.00 0.06 H new ATOM 0 HA THR A 23 -3.732 -3.480 -3.217 1.00 0.04 H new ATOM 0 HB THR A 23 -5.197 -1.945 -2.262 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.516 -1.921 -1.300 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.382 -1.510 0.135 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.937 -3.143 -0.305 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.348 -2.920 0.464 1.00 0.05 H new ATOM 333 N ARG A 24 -2.752 -5.306 -0.848 1.00 0.04 N ATOM 334 CA ARG A 24 -1.511 -5.969 -0.464 1.00 0.05 C ATOM 335 C ARG A 24 -0.766 -6.283 -1.742 1.00 0.08 C ATOM 336 O ARG A 24 0.436 -6.521 -1.755 1.00 0.17 O ATOM 337 CB ARG A 24 -1.789 -7.250 0.322 1.00 0.06 C ATOM 338 CG ARG A 24 -0.543 -8.046 0.659 1.00 0.17 C ATOM 339 CD ARG A 24 -0.843 -9.529 0.718 1.00 0.27 C ATOM 340 NE ARG A 24 0.336 -10.325 1.047 1.00 1.17 N ATOM 341 CZ ARG A 24 0.353 -11.655 1.088 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.751 -12.349 0.842 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.478 -12.288 1.381 1.00 2.38 N ATOM 0 H ARG A 24 -3.606 -5.806 -0.598 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.921 -5.323 0.185 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.305 -6.992 1.247 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.466 -7.880 -0.256 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.227 -7.857 -0.089 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.144 -7.714 1.617 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.619 -9.710 1.462 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.241 -9.855 -0.243 1.00 0.27 H new ATOM 0 HE ARG A 24 1.202 -9.830 1.259 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.620 -11.863 0.620 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.731 -13.368 0.875 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.327 -11.756 1.574 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.496 -13.307 1.414 1.00 2.38 H new ATOM 357 N LYS A 25 -1.527 -6.245 -2.818 1.00 0.05 N ATOM 358 CA LYS A 25 -1.021 -6.366 -4.148 1.00 0.08 C ATOM 359 C LYS A 25 -0.757 -4.967 -4.719 1.00 0.07 C ATOM 360 O LYS A 25 0.232 -4.754 -5.410 1.00 0.11 O ATOM 361 CB LYS A 25 -2.051 -7.150 -4.973 1.00 0.12 C ATOM 362 CG LYS A 25 -2.172 -6.738 -6.430 1.00 0.22 C ATOM 363 CD LYS A 25 -0.884 -6.943 -7.212 1.00 0.50 C ATOM 364 CE LYS A 25 -0.974 -6.302 -8.586 1.00 0.68 C ATOM 365 NZ LYS A 25 0.259 -6.518 -9.385 1.00 1.33 N ATOM 0 H LYS A 25 -2.539 -6.126 -2.778 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.074 -6.905 -4.172 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.793 -8.208 -4.933 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.027 -7.042 -4.501 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.971 -7.312 -6.899 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.460 -5.688 -6.483 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.047 -6.514 -6.661 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.684 -8.009 -7.317 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.829 -6.713 -9.122 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.151 -5.232 -8.476 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.734 -5.607 -9.544 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 0.898 -7.157 -8.871 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.009 -6.942 -10.301 1.00 1.33 H new ATOM 379 N LEU A 26 -1.638 -4.003 -4.414 1.00 0.04 N ATOM 380 CA LEU A 26 -1.484 -2.640 -4.915 1.00 0.04 C ATOM 381 C LEU A 26 -0.302 -1.920 -4.260 1.00 0.04 C ATOM 382 O LEU A 26 0.568 -1.428 -4.969 1.00 0.04 O ATOM 383 CB LEU A 26 -2.799 -1.860 -4.744 1.00 0.04 C ATOM 384 CG LEU A 26 -2.784 -0.377 -5.124 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.256 0.441 -3.964 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.987 -0.135 -6.396 1.00 0.04 C ATOM 0 H LEU A 26 -2.459 -4.146 -3.826 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.257 -2.693 -5.980 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.566 -2.354 -5.340 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.106 -1.939 -3.701 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.805 -0.058 -5.334 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.246 1.496 -4.237 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.898 0.297 -3.095 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.243 0.119 -3.723 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.998 0.928 -6.635 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.958 -0.463 -6.249 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.433 -0.696 -7.217 1.00 0.04 H new ATOM 398 N VAL A 27 -0.259 -1.848 -2.924 1.00 0.04 N ATOM 399 CA VAL A 27 0.861 -1.191 -2.242 1.00 0.04 C ATOM 400 C VAL A 27 2.162 -1.839 -2.691 1.00 0.05 C ATOM 401 O VAL A 27 3.181 -1.181 -2.891 1.00 0.05 O ATOM 402 CB VAL A 27 0.764 -1.249 -0.691 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.563 -2.664 -0.199 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.016 -0.665 -0.053 1.00 0.05 C ATOM 0 H VAL A 27 -0.973 -2.229 -2.304 1.00 0.04 H new ATOM 0 HA VAL A 27 0.827 -0.137 -2.516 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.103 -0.655 -0.400 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.500 -2.665 0.889 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.360 -3.067 -0.617 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.404 -3.282 -0.514 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.928 -0.715 1.032 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.888 -1.236 -0.373 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.130 0.375 -0.360 1.00 0.05 H new ATOM 414 N LEU A 28 2.070 -3.141 -2.877 1.00 0.05 N ATOM 415 CA LEU A 28 3.152 -3.944 -3.384 1.00 0.05 C ATOM 416 C LEU A 28 3.549 -3.469 -4.772 1.00 0.05 C ATOM 417 O LEU A 28 4.710 -3.194 -5.043 1.00 0.06 O ATOM 418 CB LEU A 28 2.683 -5.393 -3.436 1.00 0.06 C ATOM 419 CG LEU A 28 3.735 -6.454 -3.164 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.491 -6.115 -1.903 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.067 -7.813 -3.035 1.00 0.06 C ATOM 0 H LEU A 28 1.224 -3.674 -2.675 1.00 0.05 H new ATOM 0 HA LEU A 28 4.023 -3.856 -2.734 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.877 -5.517 -2.712 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.257 -5.579 -4.422 1.00 0.06 H new ATOM 0 HG LEU A 28 4.441 -6.487 -3.994 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.244 -6.880 -1.713 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.978 -5.147 -2.020 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.797 -6.073 -1.063 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.823 -8.573 -2.840 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.354 -7.791 -2.211 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.544 -8.051 -3.961 1.00 0.06 H new ATOM 433 N ASP A 29 2.553 -3.328 -5.622 1.00 0.04 N ATOM 434 CA ASP A 29 2.755 -2.956 -7.017 1.00 0.05 C ATOM 435 C ASP A 29 3.357 -1.569 -7.098 1.00 0.03 C ATOM 436 O ASP A 29 4.264 -1.306 -7.884 1.00 0.04 O ATOM 437 CB ASP A 29 1.423 -2.967 -7.758 1.00 0.07 C ATOM 438 CG ASP A 29 1.585 -2.825 -9.257 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.838 -3.844 -9.930 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.464 -1.690 -9.767 1.00 0.29 O ATOM 0 H ASP A 29 1.575 -3.468 -5.369 1.00 0.04 H new ATOM 0 HA ASP A 29 3.432 -3.676 -7.477 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.899 -3.898 -7.540 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.799 -2.155 -7.386 1.00 0.07 H new ATOM 445 N GLN A 30 2.834 -0.685 -6.271 1.00 0.03 N ATOM 446 CA GLN A 30 3.329 0.667 -6.178 1.00 0.03 C ATOM 447 C GLN A 30 4.765 0.681 -5.721 1.00 0.03 C ATOM 448 O GLN A 30 5.609 1.336 -6.323 1.00 0.04 O ATOM 449 CB GLN A 30 2.487 1.438 -5.194 1.00 0.03 C ATOM 450 CG GLN A 30 1.010 1.441 -5.531 1.00 0.04 C ATOM 451 CD GLN A 30 0.730 1.949 -6.932 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.531 3.143 -7.145 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.711 1.039 -7.893 1.00 0.06 N ATOM 0 H GLN A 30 2.054 -0.888 -5.646 1.00 0.03 H new ATOM 0 HA GLN A 30 3.272 1.127 -7.164 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.623 1.012 -4.200 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.844 2.467 -5.152 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.617 0.429 -5.430 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.478 2.063 -4.811 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.882 0.058 -7.670 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.526 1.318 -8.856 1.00 0.06 H new ATOM 462 N ALA A 31 5.027 -0.066 -4.662 1.00 0.02 N ATOM 463 CA ALA A 31 6.366 -0.181 -4.097 1.00 0.03 C ATOM 464 C ALA A 31 7.306 -0.747 -5.129 1.00 0.03 C ATOM 465 O ALA A 31 8.493 -0.431 -5.168 1.00 0.04 O ATOM 466 CB ALA A 31 6.324 -1.082 -2.877 1.00 0.03 C ATOM 0 H ALA A 31 4.320 -0.611 -4.168 1.00 0.02 H new ATOM 0 HA ALA A 31 6.723 0.805 -3.800 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.325 -1.169 -2.454 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.651 -0.656 -2.133 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.966 -2.070 -3.166 1.00 0.03 H new ATOM 472 N ALA A 32 6.736 -1.562 -5.982 1.00 0.03 N ATOM 473 CA ALA A 32 7.456 -2.183 -7.052 1.00 0.04 C ATOM 474 C ALA A 32 7.831 -1.134 -8.071 1.00 0.05 C ATOM 475 O ALA A 32 8.973 -1.063 -8.509 1.00 0.07 O ATOM 476 CB ALA A 32 6.577 -3.260 -7.661 1.00 0.05 C ATOM 0 H ALA A 32 5.748 -1.812 -5.947 1.00 0.03 H new ATOM 0 HA ALA A 32 8.375 -2.645 -6.690 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.110 -3.745 -8.479 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.329 -4.000 -6.900 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.660 -2.809 -8.041 1.00 0.05 H new ATOM 482 N SER A 33 6.876 -0.285 -8.392 1.00 0.05 N ATOM 483 CA SER A 33 7.091 0.790 -9.340 1.00 0.07 C ATOM 484 C SER A 33 8.185 1.728 -8.834 1.00 0.06 C ATOM 485 O SER A 33 8.981 2.257 -9.608 1.00 0.08 O ATOM 486 CB SER A 33 5.780 1.545 -9.531 1.00 0.10 C ATOM 487 OG SER A 33 4.793 0.712 -10.117 1.00 0.69 O ATOM 0 H SER A 33 5.933 -0.320 -8.005 1.00 0.05 H new ATOM 0 HA SER A 33 7.416 0.381 -10.297 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.425 1.913 -8.568 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.947 2.417 -10.164 1.00 0.10 H new ATOM 0 HG SER A 33 4.539 0.010 -9.482 1.00 0.69 H new ATOM 493 N VAL A 34 8.212 1.915 -7.520 1.00 0.04 N ATOM 494 CA VAL A 34 9.209 2.747 -6.873 1.00 0.04 C ATOM 495 C VAL A 34 10.570 2.124 -7.007 1.00 0.05 C ATOM 496 O VAL A 34 11.513 2.712 -7.535 1.00 0.07 O ATOM 497 CB VAL A 34 8.938 2.864 -5.372 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.815 3.923 -4.740 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.495 3.149 -5.111 1.00 0.04 C ATOM 0 H VAL A 34 7.542 1.493 -6.877 1.00 0.04 H new ATOM 0 HA VAL A 34 9.165 3.725 -7.352 1.00 0.04 H new ATOM 0 HB VAL A 34 9.184 1.906 -4.914 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.600 3.984 -3.673 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.863 3.661 -4.885 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.614 4.888 -5.206 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.328 3.228 -4.037 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.217 4.087 -5.591 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.886 2.340 -5.515 1.00 0.04 H new ATOM 509 N LEU A 35 10.643 0.913 -6.497 1.00 0.04 N ATOM 510 CA LEU A 35 11.887 0.204 -6.340 1.00 0.06 C ATOM 511 C LEU A 35 12.545 -0.182 -7.663 1.00 0.08 C ATOM 512 O LEU A 35 13.771 -0.292 -7.738 1.00 0.12 O ATOM 513 CB LEU A 35 11.605 -1.025 -5.510 1.00 0.05 C ATOM 514 CG LEU A 35 11.952 -0.941 -4.027 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.940 0.493 -3.507 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.943 -1.769 -3.280 1.00 0.06 C ATOM 0 H LEU A 35 9.828 0.390 -6.177 1.00 0.04 H new ATOM 0 HA LEU A 35 12.601 0.866 -5.850 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.544 -1.260 -5.599 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.155 -1.861 -5.942 1.00 0.05 H new ATOM 0 HG LEU A 35 12.965 -1.315 -3.877 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.193 0.498 -2.447 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.671 1.086 -4.057 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.947 0.922 -3.645 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.161 -1.732 -2.213 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.943 -1.374 -3.460 1.00 0.06 H new ATOM 0 HD23 LEU A 35 10.993 -2.802 -3.625 1.00 0.06 H new ATOM 528 N GLY A 36 11.748 -0.405 -8.697 1.00 0.08 N ATOM 529 CA GLY A 36 12.319 -0.771 -9.977 1.00 0.11 C ATOM 530 C GLY A 36 11.732 -2.041 -10.536 1.00 0.13 C ATOM 531 O GLY A 36 12.318 -2.683 -11.405 1.00 0.17 O ATOM 0 H GLY A 36 10.730 -0.341 -8.675 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.159 0.041 -10.687 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.397 -0.891 -9.868 1.00 0.11 H new ATOM 535 N TYR A 37 10.580 -2.405 -10.025 1.00 0.11 N ATOM 536 CA TYR A 37 9.972 -3.685 -10.331 1.00 0.14 C ATOM 537 C TYR A 37 8.790 -3.523 -11.279 1.00 0.17 C ATOM 538 O TYR A 37 8.278 -2.418 -11.468 1.00 0.24 O ATOM 539 CB TYR A 37 9.507 -4.328 -9.031 1.00 0.11 C ATOM 540 CG TYR A 37 10.535 -4.309 -7.927 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.170 -4.322 -6.586 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.875 -4.275 -8.238 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.122 -4.297 -5.590 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.832 -4.252 -7.257 1.00 0.13 C ATOM 545 CZ TYR A 37 12.387 -4.292 -5.865 1.00 0.12 C ATOM 546 OH TYR A 37 13.418 -4.234 -4.947 1.00 0.15 O ATOM 0 H TYR A 37 10.036 -1.826 -9.386 1.00 0.11 H new ATOM 0 HA TYR A 37 10.710 -4.317 -10.825 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.610 -3.814 -8.685 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.225 -5.362 -9.231 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.124 -4.352 -6.320 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.178 -4.266 -9.274 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.806 -4.281 -4.557 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.882 -4.206 -7.505 1.00 0.13 H new ATOM 0 HH TYR A 37 14.277 -4.245 -5.419 1.00 0.15 H new ATOM 556 N ALA A 38 8.352 -4.632 -11.857 1.00 0.21 N ATOM 557 CA ALA A 38 7.242 -4.618 -12.800 1.00 0.24 C ATOM 558 C ALA A 38 6.257 -5.746 -12.514 1.00 0.23 C ATOM 559 O ALA A 38 5.232 -5.874 -13.184 1.00 0.26 O ATOM 560 CB ALA A 38 7.771 -4.732 -14.219 1.00 0.33 C ATOM 0 H ALA A 38 8.750 -5.556 -11.689 1.00 0.21 H new ATOM 0 HA ALA A 38 6.710 -3.673 -12.686 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.937 -4.721 -14.920 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.433 -3.892 -14.429 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.324 -5.665 -14.327 1.00 0.33 H new ATOM 566 N SER A 39 6.570 -6.561 -11.519 1.00 0.21 N ATOM 567 CA SER A 39 5.735 -7.697 -11.170 1.00 0.23 C ATOM 568 C SER A 39 5.888 -8.026 -9.683 1.00 0.20 C ATOM 569 O SER A 39 5.676 -9.167 -9.263 1.00 0.25 O ATOM 570 CB SER A 39 6.114 -8.902 -12.045 1.00 0.32 C ATOM 571 OG SER A 39 5.367 -10.060 -11.703 1.00 1.15 O ATOM 0 H SER A 39 7.401 -6.455 -10.937 1.00 0.21 H new ATOM 0 HA SER A 39 4.689 -7.451 -11.354 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.944 -8.657 -13.093 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.178 -9.111 -11.935 1.00 0.32 H new ATOM 0 HG SER A 39 5.222 -10.081 -10.734 1.00 1.15 H new ATOM 577 N THR A 40 6.237 -7.004 -8.892 1.00 0.14 N ATOM 578 CA THR A 40 6.515 -7.157 -7.456 1.00 0.13 C ATOM 579 C THR A 40 7.455 -8.331 -7.199 1.00 0.16 C ATOM 580 O THR A 40 7.344 -9.038 -6.197 1.00 0.22 O ATOM 581 CB THR A 40 5.220 -7.312 -6.626 1.00 0.14 C ATOM 582 OG1 THR A 40 4.416 -8.396 -7.113 1.00 0.18 O ATOM 583 CG2 THR A 40 4.416 -6.025 -6.670 1.00 0.11 C ATOM 0 H THR A 40 6.335 -6.046 -9.229 1.00 0.14 H new ATOM 0 HA THR A 40 7.007 -6.240 -7.131 1.00 0.13 H new ATOM 0 HB THR A 40 5.507 -7.531 -5.597 1.00 0.14 H new ATOM 0 HG1 THR A 40 4.970 -8.997 -7.654 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.506 -6.144 -6.082 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.011 -5.210 -6.257 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.154 -5.795 -7.703 1.00 0.11 H new ATOM 591 N GLU A 41 8.396 -8.493 -8.115 1.00 0.21 N ATOM 592 CA GLU A 41 9.283 -9.643 -8.148 1.00 0.26 C ATOM 593 C GLU A 41 10.246 -9.675 -6.963 1.00 0.25 C ATOM 594 O GLU A 41 10.552 -10.743 -6.440 1.00 0.40 O ATOM 595 CB GLU A 41 10.058 -9.662 -9.475 1.00 0.37 C ATOM 596 CG GLU A 41 10.701 -8.334 -9.858 1.00 0.47 C ATOM 597 CD GLU A 41 9.776 -7.460 -10.686 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.826 -6.892 -10.121 1.00 1.37 O ATOM 599 OE2 GLU A 41 9.993 -7.335 -11.903 1.00 1.58 O ATOM 0 H GLU A 41 8.567 -7.822 -8.864 1.00 0.21 H new ATOM 0 HA GLU A 41 8.665 -10.537 -8.072 1.00 0.26 H new ATOM 0 HB2 GLU A 41 10.836 -10.423 -9.414 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.379 -9.964 -10.272 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.989 -7.799 -8.953 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.615 -8.525 -10.420 1.00 0.47 H new ATOM 606 N SER A 42 10.707 -8.514 -6.531 1.00 0.27 N ATOM 607 CA SER A 42 11.690 -8.451 -5.458 1.00 0.32 C ATOM 608 C SER A 42 11.103 -7.771 -4.224 1.00 0.28 C ATOM 609 O SER A 42 11.759 -6.967 -3.564 1.00 0.41 O ATOM 610 CB SER A 42 12.945 -7.719 -5.951 1.00 0.45 C ATOM 611 OG SER A 42 13.996 -7.764 -4.999 1.00 1.23 O ATOM 0 H SER A 42 10.421 -7.608 -6.902 1.00 0.27 H new ATOM 0 HA SER A 42 11.968 -9.465 -5.170 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.283 -8.168 -6.885 1.00 0.45 H new ATOM 0 HB3 SER A 42 12.697 -6.680 -6.168 1.00 0.45 H new ATOM 0 HG SER A 42 13.655 -7.491 -4.122 1.00 1.23 H new ATOM 617 N LEU A 43 9.848 -8.073 -3.939 1.00 0.16 N ATOM 618 CA LEU A 43 9.193 -7.541 -2.763 1.00 0.12 C ATOM 619 C LEU A 43 8.785 -8.619 -1.778 1.00 0.13 C ATOM 620 O LEU A 43 8.750 -9.808 -2.104 1.00 0.19 O ATOM 621 CB LEU A 43 7.970 -6.767 -3.192 1.00 0.09 C ATOM 622 CG LEU A 43 8.284 -5.486 -3.931 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.034 -4.921 -4.534 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.916 -4.489 -2.990 1.00 0.10 C ATOM 0 H LEU A 43 9.264 -8.685 -4.509 1.00 0.16 H new ATOM 0 HA LEU A 43 9.908 -6.895 -2.253 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.356 -7.402 -3.830 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.374 -6.530 -2.310 1.00 0.09 H new ATOM 0 HG LEU A 43 8.989 -5.701 -4.734 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.271 -3.998 -5.064 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.609 -5.642 -5.232 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.312 -4.711 -3.745 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.139 -3.569 -3.531 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.227 -4.272 -2.173 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.839 -4.905 -2.585 1.00 0.10 H new ATOM 636 N ASP A 44 8.456 -8.165 -0.580 1.00 0.10 N ATOM 637 CA ASP A 44 7.981 -9.026 0.490 1.00 0.12 C ATOM 638 C ASP A 44 6.858 -8.308 1.212 1.00 0.12 C ATOM 639 O ASP A 44 6.972 -7.119 1.504 1.00 0.19 O ATOM 640 CB ASP A 44 9.100 -9.316 1.495 1.00 0.14 C ATOM 641 CG ASP A 44 8.990 -10.686 2.132 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.742 -11.599 1.723 1.00 0.35 O ATOM 643 OD2 ASP A 44 8.161 -10.860 3.048 1.00 0.29 O ATOM 0 H ASP A 44 8.512 -7.180 -0.321 1.00 0.10 H new ATOM 0 HA ASP A 44 7.640 -9.970 0.064 1.00 0.12 H new ATOM 0 HB2 ASP A 44 10.063 -9.233 0.991 1.00 0.14 H new ATOM 0 HB3 ASP A 44 9.083 -8.557 2.277 1.00 0.14 H new ATOM 648 N THR A 45 5.775 -9.003 1.493 1.00 0.09 N ATOM 649 CA THR A 45 4.675 -8.395 2.216 1.00 0.08 C ATOM 650 C THR A 45 4.803 -8.667 3.703 1.00 0.08 C ATOM 651 O THR A 45 4.073 -8.106 4.517 1.00 0.11 O ATOM 652 CB THR A 45 3.316 -8.904 1.714 1.00 0.09 C ATOM 653 OG1 THR A 45 3.367 -10.318 1.482 1.00 0.15 O ATOM 654 CG2 THR A 45 2.908 -8.191 0.444 1.00 0.09 C ATOM 0 H THR A 45 5.632 -9.980 1.235 1.00 0.09 H new ATOM 0 HA THR A 45 4.724 -7.321 2.037 1.00 0.08 H new ATOM 0 HB THR A 45 2.573 -8.695 2.484 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.323 -10.493 0.519 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.942 -8.569 0.109 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.832 -7.121 0.636 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.656 -8.369 -0.329 1.00 0.09 H new ATOM 662 N HIS A 46 5.747 -9.527 4.050 1.00 0.07 N ATOM 663 CA HIS A 46 5.973 -9.889 5.437 1.00 0.08 C ATOM 664 C HIS A 46 7.204 -9.168 5.970 1.00 0.08 C ATOM 665 O HIS A 46 7.575 -9.326 7.132 1.00 0.12 O ATOM 666 CB HIS A 46 6.157 -11.403 5.577 1.00 0.12 C ATOM 667 CG HIS A 46 4.943 -12.213 5.236 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.392 -13.137 6.095 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.197 -12.260 4.111 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.362 -13.718 5.512 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.219 -13.205 4.305 1.00 0.33 N ATOM 0 H HIS A 46 6.370 -9.988 3.387 1.00 0.07 H new ATOM 0 HA HIS A 46 5.101 -9.589 6.018 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.979 -11.717 4.934 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.451 -11.627 6.603 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.343 -11.664 3.222 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.740 -14.485 5.949 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.502 -13.466 3.629 1.00 0.33 H new ATOM 680 N GLU A 47 7.831 -8.371 5.113 1.00 0.08 N ATOM 681 CA GLU A 47 9.019 -7.624 5.490 1.00 0.08 C ATOM 682 C GLU A 47 8.775 -6.139 5.267 1.00 0.07 C ATOM 683 O GLU A 47 7.987 -5.751 4.402 1.00 0.07 O ATOM 684 CB GLU A 47 10.231 -8.132 4.705 1.00 0.10 C ATOM 685 CG GLU A 47 10.759 -7.199 3.627 1.00 0.12 C ATOM 686 CD GLU A 47 11.886 -7.850 2.856 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.856 -7.801 1.609 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.815 -8.395 3.485 1.00 0.57 O ATOM 0 H GLU A 47 7.533 -8.227 4.148 1.00 0.08 H new ATOM 0 HA GLU A 47 9.233 -7.774 6.548 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.037 -8.336 5.410 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.967 -9.082 4.240 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.952 -6.932 2.944 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.111 -6.273 4.082 1.00 0.12 H new ATOM 695 N SER A 48 9.438 -5.319 6.059 1.00 0.07 N ATOM 696 CA SER A 48 9.126 -3.904 6.114 1.00 0.07 C ATOM 697 C SER A 48 9.837 -3.139 5.007 1.00 0.06 C ATOM 698 O SER A 48 10.949 -3.483 4.617 1.00 0.09 O ATOM 699 CB SER A 48 9.525 -3.347 7.475 1.00 0.11 C ATOM 700 OG SER A 48 9.155 -4.236 8.516 1.00 0.54 O ATOM 0 H SER A 48 10.198 -5.609 6.675 1.00 0.07 H new ATOM 0 HA SER A 48 8.053 -3.782 5.969 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.602 -3.178 7.501 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.047 -2.380 7.631 1.00 0.11 H new ATOM 0 HG SER A 48 9.423 -3.858 9.380 1.00 0.54 H new ATOM 706 N PHE A 49 9.167 -2.087 4.526 1.00 0.05 N ATOM 707 CA PHE A 49 9.656 -1.247 3.423 1.00 0.05 C ATOM 708 C PHE A 49 11.065 -0.745 3.671 1.00 0.06 C ATOM 709 O PHE A 49 11.795 -0.438 2.732 1.00 0.06 O ATOM 710 CB PHE A 49 8.737 -0.050 3.215 1.00 0.05 C ATOM 711 CG PHE A 49 7.341 -0.415 2.824 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.992 -0.496 1.493 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.386 -0.699 3.783 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.723 -0.857 1.121 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.107 -1.056 3.415 1.00 0.05 C ATOM 716 CZ PHE A 49 4.742 -1.042 2.120 1.00 0.04 C ATOM 0 H PHE A 49 8.263 -1.790 4.893 1.00 0.05 H new ATOM 0 HA PHE A 49 9.664 -1.873 2.531 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.705 0.534 4.135 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.163 0.592 2.444 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.727 -0.272 0.734 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.645 -0.640 4.830 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.477 -0.998 0.079 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.393 -1.349 4.171 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.705 -1.171 1.846 1.00 0.04 H new ATOM 726 N LYS A 50 11.406 -0.607 4.938 1.00 0.07 N ATOM 727 CA LYS A 50 12.765 -0.345 5.357 1.00 0.09 C ATOM 728 C LYS A 50 13.734 -1.253 4.618 1.00 0.09 C ATOM 729 O LYS A 50 14.689 -0.796 3.991 1.00 0.13 O ATOM 730 CB LYS A 50 12.858 -0.606 6.848 1.00 0.14 C ATOM 731 CG LYS A 50 14.109 -0.057 7.501 1.00 1.25 C ATOM 732 CD LYS A 50 14.203 1.460 7.394 1.00 2.09 C ATOM 733 CE LYS A 50 13.103 2.161 8.180 1.00 2.22 C ATOM 734 NZ LYS A 50 13.170 1.855 9.634 1.00 2.98 N ATOM 0 H LYS A 50 10.741 -0.674 5.709 1.00 0.07 H new ATOM 0 HA LYS A 50 13.027 0.689 5.132 1.00 0.09 H new ATOM 0 HB2 LYS A 50 11.986 -0.170 7.336 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.815 -1.681 7.020 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.123 -0.346 8.552 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.986 -0.506 7.035 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.175 1.789 7.761 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.142 1.753 6.346 1.00 2.09 H new ATOM 0 HE2 LYS A 50 13.183 3.238 8.033 1.00 2.22 H new ATOM 0 HE3 LYS A 50 12.131 1.858 7.791 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.556 2.512 10.156 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 12.851 0.879 9.798 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.150 1.960 9.966 1.00 2.98 H new ATOM 748 N ASP A 51 13.452 -2.539 4.681 1.00 0.10 N ATOM 749 CA ASP A 51 14.276 -3.546 4.026 1.00 0.12 C ATOM 750 C ASP A 51 14.138 -3.448 2.508 1.00 0.12 C ATOM 751 O ASP A 51 15.080 -3.723 1.765 1.00 0.20 O ATOM 752 CB ASP A 51 13.890 -4.947 4.504 1.00 0.18 C ATOM 753 CG ASP A 51 14.950 -5.985 4.173 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.584 -6.507 5.118 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.167 -6.277 2.978 1.00 0.58 O ATOM 0 H ASP A 51 12.650 -2.918 5.184 1.00 0.10 H new ATOM 0 HA ASP A 51 15.317 -3.362 4.292 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.728 -4.928 5.582 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.945 -5.237 4.044 1.00 0.18 H new ATOM 760 N LEU A 52 12.966 -3.008 2.061 1.00 0.08 N ATOM 761 CA LEU A 52 12.673 -2.856 0.640 1.00 0.07 C ATOM 762 C LEU A 52 13.488 -1.713 0.060 1.00 0.08 C ATOM 763 O LEU A 52 13.651 -1.595 -1.154 1.00 0.11 O ATOM 764 CB LEU A 52 11.178 -2.594 0.433 1.00 0.06 C ATOM 765 CG LEU A 52 10.259 -3.822 0.488 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.377 -4.530 1.810 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.814 -3.431 0.273 1.00 0.08 C ATOM 0 H LEU A 52 12.193 -2.747 2.673 1.00 0.08 H new ATOM 0 HA LEU A 52 12.942 -3.779 0.125 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.847 -1.884 1.191 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.046 -2.111 -0.535 1.00 0.06 H new ATOM 0 HG LEU A 52 10.576 -4.492 -0.311 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.715 -5.396 1.820 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.406 -4.859 1.956 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.096 -3.849 2.614 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.186 -4.321 0.317 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.507 -2.731 1.050 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.706 -2.959 -0.704 1.00 0.08 H new ATOM 779 N GLY A 53 13.990 -0.871 0.944 1.00 0.06 N ATOM 780 CA GLY A 53 14.875 0.186 0.539 1.00 0.06 C ATOM 781 C GLY A 53 14.233 1.550 0.573 1.00 0.07 C ATOM 782 O GLY A 53 14.782 2.511 0.031 1.00 0.12 O ATOM 0 H GLY A 53 13.796 -0.905 1.945 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.749 0.188 1.190 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.231 -0.015 -0.472 1.00 0.06 H new ATOM 786 N PHE A 54 13.064 1.652 1.190 1.00 0.05 N ATOM 787 CA PHE A 54 12.390 2.931 1.281 1.00 0.05 C ATOM 788 C PHE A 54 13.031 3.841 2.325 1.00 0.07 C ATOM 789 O PHE A 54 13.708 3.378 3.243 1.00 0.12 O ATOM 790 CB PHE A 54 10.901 2.733 1.550 1.00 0.04 C ATOM 791 CG PHE A 54 10.203 2.112 0.384 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.603 2.894 -0.585 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.122 0.739 0.277 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.933 2.317 -1.639 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.462 0.151 -0.774 1.00 0.06 C ATOM 796 CZ PHE A 54 8.957 0.979 -1.817 1.00 0.04 C ATOM 0 H PHE A 54 12.571 0.874 1.628 1.00 0.05 H new ATOM 0 HA PHE A 54 12.499 3.433 0.320 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.772 2.102 2.429 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.442 3.695 1.778 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.661 3.970 -0.514 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.584 0.118 1.030 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.383 2.939 -2.330 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.328 -0.920 -0.809 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.598 0.543 -2.737 1.00 0.04 H new ATOM 806 N ASP A 55 12.804 5.139 2.160 1.00 0.08 N ATOM 807 CA ASP A 55 13.416 6.169 2.998 1.00 0.12 C ATOM 808 C ASP A 55 12.610 7.457 2.844 1.00 0.09 C ATOM 809 O ASP A 55 11.498 7.418 2.321 1.00 0.08 O ATOM 810 CB ASP A 55 14.874 6.399 2.568 1.00 0.22 C ATOM 811 CG ASP A 55 15.688 7.169 3.594 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.234 6.540 4.521 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.792 8.404 3.477 1.00 1.05 O ATOM 0 H ASP A 55 12.187 5.511 1.438 1.00 0.08 H new ATOM 0 HA ASP A 55 13.414 5.853 4.041 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.349 5.435 2.387 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.886 6.942 1.623 1.00 0.22 H new ATOM 818 N SER A 56 13.174 8.595 3.236 1.00 0.12 N ATOM 819 CA SER A 56 12.502 9.886 3.097 1.00 0.13 C ATOM 820 C SER A 56 12.601 10.369 1.641 1.00 0.12 C ATOM 821 O SER A 56 12.816 11.548 1.362 1.00 0.14 O ATOM 822 CB SER A 56 13.129 10.904 4.059 1.00 0.18 C ATOM 823 OG SER A 56 12.257 11.998 4.310 1.00 1.18 O ATOM 0 H SER A 56 14.102 8.651 3.656 1.00 0.12 H new ATOM 0 HA SER A 56 11.448 9.779 3.352 1.00 0.13 H new ATOM 0 HB2 SER A 56 13.375 10.412 5.000 1.00 0.18 H new ATOM 0 HB3 SER A 56 14.064 11.273 3.639 1.00 0.18 H new ATOM 0 HG SER A 56 12.688 12.625 4.927 1.00 1.18 H new ATOM 829 N LEU A 57 12.430 9.417 0.730 1.00 0.11 N ATOM 830 CA LEU A 57 12.517 9.627 -0.700 1.00 0.11 C ATOM 831 C LEU A 57 11.521 8.721 -1.411 1.00 0.08 C ATOM 832 O LEU A 57 10.494 9.166 -1.919 1.00 0.08 O ATOM 833 CB LEU A 57 13.913 9.257 -1.167 1.00 0.14 C ATOM 834 CG LEU A 57 15.051 9.929 -0.414 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.371 9.255 -0.738 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.110 11.408 -0.746 1.00 0.21 C ATOM 0 H LEU A 57 12.221 8.450 0.980 1.00 0.11 H new ATOM 0 HA LEU A 57 12.299 10.671 -0.926 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.032 8.177 -1.083 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.002 9.506 -2.224 1.00 0.14 H new ATOM 0 HG LEU A 57 14.866 9.826 0.655 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.175 9.748 -0.191 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.325 8.205 -0.447 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.563 9.327 -1.809 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.930 11.872 -0.198 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.272 11.534 -1.816 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.170 11.882 -0.463 1.00 0.21 H new ATOM 848 N THR A 58 11.833 7.431 -1.404 1.00 0.06 N ATOM 849 CA THR A 58 11.038 6.431 -2.094 1.00 0.05 C ATOM 850 C THR A 58 9.699 6.211 -1.414 1.00 0.04 C ATOM 851 O THR A 58 8.684 5.997 -2.074 1.00 0.04 O ATOM 852 CB THR A 58 11.801 5.104 -2.157 1.00 0.05 C ATOM 853 OG1 THR A 58 12.508 4.904 -0.925 1.00 0.07 O ATOM 854 CG2 THR A 58 12.779 5.092 -3.313 1.00 0.07 C ATOM 0 H THR A 58 12.646 7.051 -0.918 1.00 0.06 H new ATOM 0 HA THR A 58 10.851 6.800 -3.103 1.00 0.05 H new ATOM 0 HB THR A 58 11.083 4.298 -2.310 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.351 4.437 -1.104 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.306 4.138 -3.333 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.237 5.227 -4.249 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.498 5.902 -3.190 1.00 0.07 H new ATOM 862 N ALA A 59 9.698 6.257 -0.091 1.00 0.04 N ATOM 863 CA ALA A 59 8.469 6.149 0.665 1.00 0.04 C ATOM 864 C ALA A 59 7.516 7.256 0.270 1.00 0.04 C ATOM 865 O ALA A 59 6.309 7.075 0.256 1.00 0.05 O ATOM 866 CB ALA A 59 8.749 6.227 2.158 1.00 0.04 C ATOM 0 H ALA A 59 10.537 6.369 0.478 1.00 0.04 H new ATOM 0 HA ALA A 59 8.015 5.184 0.442 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.812 6.144 2.709 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.413 5.412 2.447 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.223 7.181 2.390 1.00 0.04 H new ATOM 872 N LEU A 60 8.087 8.402 -0.053 1.00 0.05 N ATOM 873 CA LEU A 60 7.321 9.572 -0.426 1.00 0.07 C ATOM 874 C LEU A 60 6.593 9.345 -1.736 1.00 0.06 C ATOM 875 O LEU A 60 5.395 9.612 -1.833 1.00 0.07 O ATOM 876 CB LEU A 60 8.241 10.792 -0.523 1.00 0.09 C ATOM 877 CG LEU A 60 8.742 11.356 0.818 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.593 11.912 1.623 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.452 10.298 1.640 1.00 0.36 C ATOM 0 H LEU A 60 9.097 8.546 -0.063 1.00 0.05 H new ATOM 0 HA LEU A 60 6.573 9.758 0.345 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.106 10.525 -1.130 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.711 11.583 -1.054 1.00 0.09 H new ATOM 0 HG LEU A 60 9.450 12.152 0.585 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.968 12.306 2.568 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.109 12.712 1.062 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.871 11.120 1.821 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.791 10.734 2.580 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.765 9.477 1.848 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.310 9.921 1.084 1.00 0.36 H new ATOM 891 N GLU A 61 7.303 8.832 -2.734 1.00 0.05 N ATOM 892 CA GLU A 61 6.681 8.543 -4.019 1.00 0.05 C ATOM 893 C GLU A 61 5.786 7.317 -3.921 1.00 0.05 C ATOM 894 O GLU A 61 4.789 7.221 -4.619 1.00 0.06 O ATOM 895 CB GLU A 61 7.727 8.361 -5.124 1.00 0.07 C ATOM 896 CG GLU A 61 8.945 7.569 -4.689 1.00 0.11 C ATOM 897 CD GLU A 61 9.983 7.434 -5.784 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.798 6.594 -6.685 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.995 8.164 -5.740 1.00 0.44 O ATOM 0 H GLU A 61 8.297 8.610 -2.680 1.00 0.05 H new ATOM 0 HA GLU A 61 6.065 9.402 -4.286 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.262 7.858 -5.972 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.049 9.343 -5.472 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.398 8.054 -3.824 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.631 6.576 -4.369 1.00 0.11 H new ATOM 906 N LEU A 62 6.133 6.384 -3.047 1.00 0.04 N ATOM 907 CA LEU A 62 5.275 5.233 -2.791 1.00 0.03 C ATOM 908 C LEU A 62 3.989 5.661 -2.119 1.00 0.04 C ATOM 909 O LEU A 62 2.903 5.238 -2.500 1.00 0.05 O ATOM 910 CB LEU A 62 5.952 4.230 -1.888 1.00 0.03 C ATOM 911 CG LEU A 62 5.035 3.102 -1.445 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.512 2.343 -2.641 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.767 2.187 -0.506 1.00 0.04 C ATOM 0 H LEU A 62 6.997 6.399 -2.505 1.00 0.04 H new ATOM 0 HA LEU A 62 5.067 4.777 -3.759 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.812 3.807 -2.407 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.334 4.745 -1.007 1.00 0.03 H new ATOM 0 HG LEU A 62 4.180 3.527 -0.919 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.857 1.539 -2.304 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.952 3.021 -3.286 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.348 1.920 -3.198 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.104 1.381 -0.193 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.636 1.766 -1.012 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.094 2.749 0.369 1.00 0.04 H new ATOM 925 N ARG A 63 4.132 6.485 -1.100 1.00 0.05 N ATOM 926 CA ARG A 63 3.003 7.030 -0.393 1.00 0.06 C ATOM 927 C ARG A 63 2.139 7.749 -1.402 1.00 0.06 C ATOM 928 O ARG A 63 0.923 7.582 -1.446 1.00 0.08 O ATOM 929 CB ARG A 63 3.510 7.997 0.671 1.00 0.10 C ATOM 930 CG ARG A 63 2.469 8.989 1.149 1.00 0.15 C ATOM 931 CD ARG A 63 3.106 10.327 1.478 1.00 0.43 C ATOM 932 NE ARG A 63 3.877 10.859 0.350 1.00 0.21 N ATOM 933 CZ ARG A 63 3.887 12.142 -0.008 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.205 13.037 0.693 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.591 12.529 -1.067 1.00 0.76 N ATOM 0 H ARG A 63 5.037 6.792 -0.743 1.00 0.05 H new ATOM 0 HA ARG A 63 2.422 6.250 0.099 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.871 7.424 1.525 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.363 8.545 0.272 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.709 9.123 0.380 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.964 8.595 2.031 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.330 11.040 1.755 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.759 10.215 2.343 1.00 0.43 H new ATOM 0 HE ARG A 63 4.441 10.206 -0.194 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.670 12.744 1.510 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.216 14.018 0.415 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.122 11.844 -1.604 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.600 13.511 -1.342 1.00 0.76 H new ATOM 949 N ASP A 64 2.822 8.506 -2.250 1.00 0.06 N ATOM 950 CA ASP A 64 2.200 9.208 -3.350 1.00 0.07 C ATOM 951 C ASP A 64 1.461 8.232 -4.252 1.00 0.06 C ATOM 952 O ASP A 64 0.343 8.499 -4.690 1.00 0.07 O ATOM 953 CB ASP A 64 3.261 9.949 -4.146 1.00 0.09 C ATOM 954 CG ASP A 64 2.663 10.884 -5.178 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.789 10.599 -6.386 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.058 11.905 -4.785 1.00 0.39 O ATOM 0 H ASP A 64 3.830 8.647 -2.188 1.00 0.06 H new ATOM 0 HA ASP A 64 1.481 9.924 -2.952 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.890 10.521 -3.463 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.907 9.227 -4.645 1.00 0.09 H new ATOM 961 N HIS A 65 2.090 7.084 -4.496 1.00 0.05 N ATOM 962 CA HIS A 65 1.496 6.037 -5.300 1.00 0.05 C ATOM 963 C HIS A 65 0.219 5.520 -4.666 1.00 0.05 C ATOM 964 O HIS A 65 -0.768 5.347 -5.351 1.00 0.06 O ATOM 965 CB HIS A 65 2.460 4.878 -5.484 1.00 0.04 C ATOM 966 CG HIS A 65 3.646 5.164 -6.345 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.859 4.600 -6.326 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.688 6.123 -7.339 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.617 5.204 -7.287 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.896 6.119 -7.885 1.00 0.05 N flip ATOM 0 H HIS A 65 3.020 6.862 -4.141 1.00 0.05 H new ATOM 0 HA HIS A 65 1.264 6.471 -6.272 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.812 4.561 -4.502 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.914 4.038 -5.913 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.871 6.769 -7.624 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.645 4.966 -7.517 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.210 6.726 -8.642 1.00 0.05 H new ATOM 979 N LEU A 66 0.234 5.289 -3.354 1.00 0.04 N ATOM 980 CA LEU A 66 -0.917 4.703 -2.669 1.00 0.04 C ATOM 981 C LEU A 66 -2.116 5.637 -2.700 1.00 0.05 C ATOM 982 O LEU A 66 -3.247 5.208 -2.881 1.00 0.06 O ATOM 983 CB LEU A 66 -0.568 4.387 -1.221 1.00 0.05 C ATOM 984 CG LEU A 66 0.184 3.069 -0.965 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.068 2.683 -2.134 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.025 3.199 0.282 1.00 0.38 C ATOM 0 H LEU A 66 1.026 5.498 -2.747 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.176 3.784 -3.195 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.036 5.205 -0.830 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.492 4.369 -0.644 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.560 2.283 -0.837 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.580 1.747 -1.910 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.456 2.557 -3.027 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.805 3.467 -2.307 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.557 2.264 0.461 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.745 4.007 0.153 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.381 3.419 1.134 1.00 0.38 H new ATOM 998 N GLN A 67 -1.860 6.916 -2.511 1.00 0.05 N ATOM 999 CA GLN A 67 -2.924 7.921 -2.515 1.00 0.07 C ATOM 1000 C GLN A 67 -3.435 8.124 -3.919 1.00 0.07 C ATOM 1001 O GLN A 67 -4.597 8.426 -4.134 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.400 9.239 -1.985 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.523 9.050 -0.784 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.568 10.200 -0.561 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.055 10.754 -1.647 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.266 10.559 0.578 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.925 7.292 -2.352 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.734 7.569 -1.877 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.838 9.748 -2.768 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.239 9.884 -1.724 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.149 8.929 0.100 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.952 8.129 -0.900 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.688 10.101 1.386 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.406 11.314 0.713 1.00 0.10 H new ATOM 1015 N THR A 68 -2.544 7.977 -4.870 1.00 0.06 N ATOM 1016 CA THR A 68 -2.890 8.022 -6.261 1.00 0.08 C ATOM 1017 C THR A 68 -3.674 6.773 -6.643 1.00 0.07 C ATOM 1018 O THR A 68 -4.695 6.830 -7.334 1.00 0.09 O ATOM 1019 CB THR A 68 -1.579 8.137 -7.056 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.148 9.504 -7.092 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.693 7.577 -8.460 1.00 0.10 C ATOM 0 H THR A 68 -1.551 7.822 -4.693 1.00 0.06 H new ATOM 0 HA THR A 68 -3.528 8.877 -6.484 1.00 0.08 H new ATOM 0 HB THR A 68 -0.834 7.532 -6.540 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.530 9.672 -6.350 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.738 7.685 -8.974 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.961 6.522 -8.410 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.463 8.121 -9.007 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.165 5.655 -6.178 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.789 4.362 -6.355 1.00 0.07 C ATOM 1031 C ALA A 69 -5.189 4.318 -5.762 1.00 0.10 C ATOM 1032 O ALA A 69 -6.143 3.947 -6.439 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.920 3.305 -5.717 1.00 0.08 C ATOM 0 H ALA A 69 -2.289 5.617 -5.656 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.888 4.174 -7.424 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.383 2.327 -5.846 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.938 3.307 -6.190 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.810 3.517 -4.654 1.00 0.08 H new ATOM 1039 N THR A 70 -5.304 4.703 -4.500 1.00 0.10 N ATOM 1040 CA THR A 70 -6.556 4.556 -3.770 1.00 0.13 C ATOM 1041 C THR A 70 -7.426 5.795 -3.901 1.00 0.14 C ATOM 1042 O THR A 70 -8.644 5.706 -4.069 1.00 0.16 O ATOM 1043 CB THR A 70 -6.285 4.287 -2.276 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.645 5.426 -1.684 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.383 3.082 -2.105 1.00 0.13 C ATOM 0 H THR A 70 -4.546 5.120 -3.959 1.00 0.10 H new ATOM 0 HA THR A 70 -7.085 3.708 -4.206 1.00 0.13 H new ATOM 0 HB THR A 70 -7.240 4.096 -1.787 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.733 5.507 -2.034 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.204 2.909 -1.044 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.862 2.205 -2.540 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.433 3.264 -2.608 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.779 6.945 -3.858 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.489 8.204 -3.858 1.00 0.15 C ATOM 1055 C GLY A 71 -7.622 8.766 -2.461 1.00 0.19 C ATOM 1056 O GLY A 71 -8.097 9.888 -2.267 1.00 0.31 O ATOM 0 H GLY A 71 -5.763 7.030 -3.823 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.963 8.919 -4.490 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.480 8.064 -4.291 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.146 7.997 -1.497 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.351 8.286 -0.088 1.00 0.17 C ATOM 1062 C LEU A 72 -6.199 9.123 0.456 1.00 0.17 C ATOM 1063 O LEU A 72 -5.355 9.602 -0.303 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.492 6.968 0.683 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.864 6.262 0.595 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.934 7.056 1.324 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.290 6.019 -0.844 1.00 0.32 C ATOM 0 H LEU A 72 -6.604 7.151 -1.670 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.266 8.865 0.037 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.729 6.278 0.322 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.275 7.162 1.733 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.749 5.292 1.080 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.889 6.536 1.246 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.660 7.157 2.374 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.022 8.046 0.876 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.259 5.521 -0.857 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.365 6.972 -1.367 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.552 5.389 -1.341 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.159 9.291 1.768 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.222 10.216 2.388 1.00 0.20 C ATOM 1081 C ASN A 73 -4.245 9.489 3.303 1.00 0.17 C ATOM 1082 O ASN A 73 -4.540 9.244 4.474 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.991 11.272 3.181 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.079 12.323 3.789 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.020 12.637 3.246 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.481 12.866 4.929 1.00 1.26 N ATOM 0 H ASN A 73 -6.764 8.799 2.425 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.646 10.697 1.598 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.714 11.758 2.526 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.557 10.784 3.974 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.906 13.572 5.389 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -6.366 12.578 5.347 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.085 9.142 2.764 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.052 8.478 3.538 1.00 0.09 C ATOM 1095 C LEU A 74 -1.046 9.510 4.076 1.00 0.13 C ATOM 1096 O LEU A 74 -1.352 10.704 4.095 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.388 7.399 2.684 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.327 6.268 2.234 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.072 6.626 0.949 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.548 4.986 2.058 1.00 0.42 C ATOM 0 H LEU A 74 -2.837 9.311 1.789 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.492 7.985 4.405 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.957 7.869 1.800 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.563 6.965 3.248 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.076 6.126 3.013 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.725 5.801 0.665 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.670 7.522 1.113 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.353 6.811 0.151 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.222 4.191 1.739 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.775 5.131 1.303 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.083 4.710 3.005 1.00 0.42 H new ATOM 1112 N SER A 75 0.144 9.080 4.515 1.00 0.15 N ATOM 1113 CA SER A 75 1.028 9.987 5.254 1.00 0.22 C ATOM 1114 C SER A 75 2.501 9.803 4.870 1.00 0.15 C ATOM 1115 O SER A 75 2.846 8.846 4.183 1.00 0.12 O ATOM 1116 CB SER A 75 0.842 9.783 6.761 1.00 0.35 C ATOM 1117 OG SER A 75 1.443 10.830 7.505 1.00 0.98 O ATOM 0 H SER A 75 0.508 8.137 4.376 1.00 0.15 H new ATOM 0 HA SER A 75 0.751 11.007 4.986 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.222 9.734 6.994 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.278 8.829 7.057 1.00 0.35 H new ATOM 0 HG SER A 75 1.305 10.672 8.462 1.00 0.98 H new ATOM 1123 N SER A 76 3.363 10.707 5.330 1.00 0.21 N ATOM 1124 CA SER A 76 4.769 10.725 4.922 1.00 0.22 C ATOM 1125 C SER A 76 5.497 9.448 5.354 1.00 0.18 C ATOM 1126 O SER A 76 6.161 8.793 4.547 1.00 0.23 O ATOM 1127 CB SER A 76 5.468 11.958 5.505 1.00 0.31 C ATOM 1128 OG SER A 76 6.729 12.181 4.894 1.00 1.32 O ATOM 0 H SER A 76 3.111 11.442 5.990 1.00 0.21 H new ATOM 0 HA SER A 76 4.803 10.773 3.834 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.836 12.835 5.366 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.601 11.828 6.579 1.00 0.31 H new ATOM 0 HG SER A 76 7.147 12.975 5.287 1.00 1.32 H new ATOM 1134 N THR A 77 5.327 9.070 6.613 1.00 0.15 N ATOM 1135 CA THR A 77 6.011 7.910 7.164 1.00 0.13 C ATOM 1136 C THR A 77 5.059 6.733 7.187 1.00 0.10 C ATOM 1137 O THR A 77 5.135 5.856 8.036 1.00 0.11 O ATOM 1138 CB THR A 77 6.547 8.191 8.576 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.503 8.719 9.406 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.700 9.175 8.512 1.00 0.21 C ATOM 0 H THR A 77 4.718 9.553 7.274 1.00 0.15 H new ATOM 0 HA THR A 77 6.867 7.679 6.530 1.00 0.13 H new ATOM 0 HB THR A 77 6.903 7.255 9.006 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.855 8.893 10.304 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.071 9.366 9.519 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.502 8.757 7.903 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.357 10.110 8.068 1.00 0.21 H new ATOM 1148 N LEU A 78 4.172 6.747 6.212 1.00 0.08 N ATOM 1149 CA LEU A 78 3.120 5.758 6.043 1.00 0.06 C ATOM 1150 C LEU A 78 3.657 4.329 6.188 1.00 0.05 C ATOM 1151 O LEU A 78 3.210 3.566 7.045 1.00 0.06 O ATOM 1152 CB LEU A 78 2.514 5.995 4.655 1.00 0.06 C ATOM 1153 CG LEU A 78 1.344 5.120 4.212 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.825 3.939 3.397 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.522 4.675 5.401 1.00 0.09 C ATOM 0 H LEU A 78 4.161 7.469 5.491 1.00 0.08 H new ATOM 0 HA LEU A 78 2.362 5.866 6.819 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.187 7.034 4.609 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.311 5.879 3.921 1.00 0.06 H new ATOM 0 HG LEU A 78 0.698 5.719 3.570 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.971 3.333 3.095 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.347 4.298 2.510 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.504 3.334 3.998 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.305 4.053 5.059 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.150 4.101 6.083 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.128 5.550 5.919 1.00 0.09 H new ATOM 1167 N ILE A 79 4.616 3.985 5.349 1.00 0.05 N ATOM 1168 CA ILE A 79 5.180 2.638 5.325 1.00 0.05 C ATOM 1169 C ILE A 79 6.193 2.398 6.438 1.00 0.06 C ATOM 1170 O ILE A 79 6.856 1.362 6.477 1.00 0.07 O ATOM 1171 CB ILE A 79 5.852 2.384 3.974 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.054 3.295 3.784 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.878 2.606 2.839 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.558 3.301 2.368 1.00 0.05 C ATOM 0 H ILE A 79 5.027 4.623 4.667 1.00 0.05 H new ATOM 0 HA ILE A 79 4.352 1.947 5.482 1.00 0.05 H new ATOM 0 HB ILE A 79 6.185 1.346 3.966 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.785 4.311 4.074 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.856 2.976 4.450 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.378 2.420 1.889 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.034 1.924 2.945 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.518 3.635 2.864 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.417 3.968 2.290 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.856 2.292 2.083 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.768 3.648 1.702 1.00 0.05 H new ATOM 1186 N PHE A 80 6.311 3.353 7.333 1.00 0.08 N ATOM 1187 CA PHE A 80 7.169 3.205 8.491 1.00 0.10 C ATOM 1188 C PHE A 80 6.310 3.279 9.738 1.00 0.12 C ATOM 1189 O PHE A 80 6.758 3.015 10.853 1.00 0.19 O ATOM 1190 CB PHE A 80 8.253 4.276 8.481 1.00 0.11 C ATOM 1191 CG PHE A 80 9.125 4.192 7.259 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.436 5.336 6.536 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.651 2.981 6.847 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.256 5.273 5.428 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.468 2.909 5.737 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.701 4.019 4.977 1.00 0.14 C ATOM 0 H PHE A 80 5.821 4.246 7.282 1.00 0.08 H new ATOM 0 HA PHE A 80 7.675 2.240 8.472 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.788 5.261 8.526 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.871 4.174 9.373 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.031 6.288 6.845 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.420 2.082 7.400 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.552 6.176 4.914 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.926 1.969 5.468 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.224 3.934 4.036 1.00 0.14 H new ATOM 1206 N ASP A 81 5.059 3.651 9.510 1.00 0.11 N ATOM 1207 CA ASP A 81 4.024 3.586 10.516 1.00 0.13 C ATOM 1208 C ASP A 81 3.434 2.200 10.464 1.00 0.10 C ATOM 1209 O ASP A 81 3.103 1.585 11.477 1.00 0.12 O ATOM 1210 CB ASP A 81 2.926 4.597 10.211 1.00 0.18 C ATOM 1211 CG ASP A 81 2.353 5.235 11.457 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.422 4.655 12.055 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.819 6.329 11.830 1.00 0.82 O ATOM 0 H ASP A 81 4.737 4.009 8.611 1.00 0.11 H new ATOM 0 HA ASP A 81 4.442 3.808 11.498 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.326 5.375 9.561 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.126 4.102 9.661 1.00 0.18 H new ATOM 1218 N HIS A 82 3.309 1.734 9.233 1.00 0.06 N ATOM 1219 CA HIS A 82 2.818 0.420 8.926 1.00 0.05 C ATOM 1220 C HIS A 82 3.914 -0.299 8.172 1.00 0.05 C ATOM 1221 O HIS A 82 4.168 -0.010 7.006 1.00 0.05 O ATOM 1222 CB HIS A 82 1.547 0.531 8.092 1.00 0.05 C ATOM 1223 CG HIS A 82 0.574 1.501 8.678 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.389 2.819 8.427 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.290 1.182 9.699 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.570 3.269 9.300 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.963 2.258 10.054 1.00 0.11 N flip ATOM 0 H HIS A 82 3.554 2.279 8.406 1.00 0.06 H new ATOM 0 HA HIS A 82 2.565 -0.136 9.829 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.804 0.843 7.080 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.078 -0.450 8.014 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.400 0.203 10.141 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.941 4.281 9.360 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.669 2.303 10.788 1.00 0.11 H new ATOM 1236 N PRO A 83 4.573 -1.234 8.848 1.00 0.05 N ATOM 1237 CA PRO A 83 5.873 -1.763 8.431 1.00 0.06 C ATOM 1238 C PRO A 83 5.874 -2.402 7.054 1.00 0.05 C ATOM 1239 O PRO A 83 6.805 -2.206 6.278 1.00 0.06 O ATOM 1240 CB PRO A 83 6.191 -2.814 9.503 1.00 0.08 C ATOM 1241 CG PRO A 83 4.874 -3.148 10.117 1.00 0.09 C ATOM 1242 CD PRO A 83 4.084 -1.875 10.071 1.00 0.06 C ATOM 0 HA PRO A 83 6.606 -0.960 8.349 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.658 -3.696 9.065 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.885 -2.422 10.246 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.372 -3.943 9.565 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.995 -3.499 11.142 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.012 -2.066 10.027 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.262 -1.257 10.951 1.00 0.06 H new ATOM 1250 N THR A 84 4.842 -3.161 6.748 1.00 0.04 N ATOM 1251 CA THR A 84 4.836 -3.951 5.550 1.00 0.04 C ATOM 1252 C THR A 84 3.690 -3.552 4.657 1.00 0.03 C ATOM 1253 O THR A 84 2.726 -2.950 5.116 1.00 0.03 O ATOM 1254 CB THR A 84 4.726 -5.439 5.903 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.493 -5.684 6.594 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.889 -5.864 6.782 1.00 0.07 C ATOM 0 H THR A 84 4.000 -3.243 7.317 1.00 0.04 H new ATOM 0 HA THR A 84 5.771 -3.776 5.017 1.00 0.04 H new ATOM 0 HB THR A 84 4.750 -6.017 4.979 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.557 -6.528 7.088 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.795 -6.923 7.023 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.826 -5.694 6.252 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.882 -5.280 7.703 1.00 0.07 H new ATOM 1264 N PRO A 85 3.782 -3.875 3.361 1.00 0.04 N ATOM 1265 CA PRO A 85 2.682 -3.672 2.423 1.00 0.03 C ATOM 1266 C PRO A 85 1.444 -4.409 2.890 1.00 0.04 C ATOM 1267 O PRO A 85 0.332 -4.146 2.454 1.00 0.04 O ATOM 1268 CB PRO A 85 3.201 -4.267 1.112 1.00 0.04 C ATOM 1269 CG PRO A 85 4.684 -4.310 1.248 1.00 0.05 C ATOM 1270 CD PRO A 85 4.973 -4.445 2.715 1.00 0.04 C ATOM 0 HA PRO A 85 2.398 -2.624 2.326 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.794 -5.265 0.947 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.904 -3.656 0.260 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.101 -5.150 0.692 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.137 -3.404 0.845 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.122 -5.487 2.999 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.877 -3.905 2.996 1.00 0.04 H new ATOM 1278 N HIS A 86 1.670 -5.319 3.804 1.00 0.04 N ATOM 1279 CA HIS A 86 0.602 -6.046 4.454 1.00 0.04 C ATOM 1280 C HIS A 86 -0.074 -5.131 5.463 1.00 0.04 C ATOM 1281 O HIS A 86 -1.294 -5.005 5.488 1.00 0.06 O ATOM 1282 CB HIS A 86 1.195 -7.289 5.122 1.00 0.06 C ATOM 1283 CG HIS A 86 0.460 -7.792 6.331 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.315 -8.930 6.330 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.439 -7.321 7.600 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.778 -9.141 7.549 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.335 -8.179 8.337 1.00 0.16 N ATOM 0 H HIS A 86 2.604 -5.580 4.122 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.151 -6.369 3.735 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.236 -8.091 4.385 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.223 -7.069 5.410 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.939 -6.435 7.964 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.412 -9.962 7.850 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.536 -8.089 9.333 1.00 0.16 H new ATOM 1296 N ALA A 87 0.753 -4.466 6.257 1.00 0.03 N ATOM 1297 CA ALA A 87 0.284 -3.571 7.307 1.00 0.03 C ATOM 1298 C ALA A 87 -0.265 -2.299 6.705 1.00 0.03 C ATOM 1299 O ALA A 87 -1.058 -1.580 7.310 1.00 0.06 O ATOM 1300 CB ALA A 87 1.424 -3.237 8.251 1.00 0.04 C ATOM 0 H ALA A 87 1.769 -4.531 6.192 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.509 -4.072 7.862 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.065 -2.568 9.033 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.802 -4.154 8.704 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.225 -2.749 7.696 1.00 0.04 H new ATOM 1306 N VAL A 88 0.177 -2.037 5.503 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.218 -0.855 4.786 1.00 0.03 C ATOM 1308 C VAL A 88 -1.506 -1.098 4.041 1.00 0.03 C ATOM 1309 O VAL A 88 -2.404 -0.265 4.056 1.00 0.04 O ATOM 1310 CB VAL A 88 0.873 -0.432 3.801 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.369 0.651 2.875 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.123 0.018 4.538 1.00 0.03 C ATOM 0 H VAL A 88 0.823 -2.640 4.993 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.369 -0.055 5.510 1.00 0.03 H new ATOM 0 HB VAL A 88 1.136 -1.298 3.194 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.162 0.936 2.183 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.487 0.279 2.312 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.069 1.520 3.461 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.884 0.314 3.816 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.882 0.866 5.179 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.501 -0.802 5.148 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.598 -2.245 3.400 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.800 -2.591 2.673 1.00 0.04 C ATOM 1324 C ALA A 89 -3.997 -2.666 3.603 1.00 0.04 C ATOM 1325 O ALA A 89 -5.075 -2.218 3.241 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.631 -3.891 1.922 1.00 0.04 C ATOM 0 H ALA A 89 -0.860 -2.948 3.368 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.981 -1.801 1.945 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.551 -4.124 1.386 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.811 -3.796 1.211 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.409 -4.692 2.627 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.816 -3.200 4.815 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.916 -3.233 5.770 1.00 0.05 C ATOM 1334 C GLU A 90 -5.154 -1.835 6.326 1.00 0.05 C ATOM 1335 O GLU A 90 -6.253 -1.495 6.764 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.641 -4.229 6.894 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.297 -4.036 7.565 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.102 -4.959 8.750 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.198 -4.483 9.903 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.856 -6.166 8.535 1.00 0.30 O ATOM 0 H GLU A 90 -2.941 -3.604 5.148 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.817 -3.566 5.254 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.427 -4.143 7.644 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.694 -5.241 6.492 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.503 -4.210 6.838 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.205 -3.001 7.895 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.106 -1.025 6.301 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.210 0.376 6.647 1.00 0.05 C ATOM 1349 C HIS A 91 -5.037 1.120 5.609 1.00 0.05 C ATOM 1350 O HIS A 91 -5.629 2.159 5.896 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.816 0.997 6.777 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.837 2.489 6.796 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.257 3.234 7.876 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.516 3.370 5.832 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.196 4.515 7.570 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.748 4.628 6.335 1.00 0.09 N ATOM 0 H HIS A 91 -3.166 -1.323 6.041 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.715 0.461 7.609 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.348 0.635 7.692 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.196 0.659 5.947 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.145 3.133 4.846 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.467 5.333 8.221 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.598 5.504 5.835 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.071 0.594 4.400 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.843 1.205 3.341 1.00 0.06 C ATOM 1367 C LEU A 92 -7.326 0.959 3.550 1.00 0.08 C ATOM 1368 O LEU A 92 -8.149 1.653 2.979 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.356 0.717 1.972 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.277 1.602 1.336 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.268 2.073 2.367 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.561 0.858 0.236 1.00 0.09 C ATOM 0 H LEU A 92 -4.573 -0.254 4.129 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.693 2.284 3.369 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.964 -0.295 2.078 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.208 0.660 1.295 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.778 2.475 0.917 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.518 2.698 1.883 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.778 2.650 3.138 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.783 1.210 2.822 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.799 1.502 -0.203 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.089 -0.034 0.648 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.277 0.567 -0.533 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.647 0.017 4.435 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.041 -0.286 4.780 1.00 0.10 C ATOM 1386 C LEU A 93 -9.556 0.797 5.688 1.00 0.11 C ATOM 1387 O LEU A 93 -10.729 1.159 5.665 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.181 -1.616 5.513 1.00 0.12 C ATOM 1389 CG LEU A 93 -9.027 -2.896 4.690 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.940 -2.765 3.642 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.708 -4.042 5.625 1.00 0.42 C ATOM 0 H LEU A 93 -6.961 -0.553 4.929 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.606 -0.346 3.850 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.440 -1.639 6.312 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.162 -1.637 5.987 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.963 -3.084 4.164 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.863 -3.695 3.080 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.186 -1.949 2.962 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.988 -2.556 4.130 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.596 -4.961 5.049 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.780 -3.831 6.156 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.518 -4.161 6.344 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.638 1.310 6.486 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.914 2.388 7.418 1.00 0.13 C ATOM 1405 C GLU A 94 -9.488 3.588 6.683 1.00 0.14 C ATOM 1406 O GLU A 94 -10.269 4.365 7.229 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.612 2.774 8.106 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.140 1.768 9.140 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.140 1.565 10.255 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.879 0.559 10.223 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.192 2.410 11.172 1.00 0.64 O ATOM 0 H GLU A 94 -7.671 0.987 6.506 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.645 2.059 8.156 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.836 2.895 7.351 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.741 3.743 8.589 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.949 0.813 8.651 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.194 2.105 9.563 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.088 3.713 5.429 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.474 4.818 4.584 1.00 0.14 C ATOM 1420 C GLN A 95 -10.849 4.571 3.967 1.00 0.15 C ATOM 1421 O GLN A 95 -11.572 5.501 3.614 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.433 4.929 3.477 1.00 0.13 C ATOM 1423 CG GLN A 95 -7.022 4.623 3.947 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.462 5.695 4.844 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.741 6.878 4.675 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.693 5.274 5.825 1.00 0.13 N ATOM 0 H GLN A 95 -8.478 3.038 4.968 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.528 5.736 5.170 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.696 4.245 2.670 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.460 5.937 3.062 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -7.019 3.672 4.479 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.372 4.505 3.080 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.490 4.279 5.923 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.300 5.942 6.487 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.193 3.300 3.862 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.336 2.845 3.096 1.00 0.19 C ATOM 1437 C ILE A 96 -13.670 3.109 3.804 1.00 0.24 C ATOM 1438 O ILE A 96 -13.780 3.014 5.028 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.130 1.350 2.800 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.778 1.190 2.141 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.201 0.763 1.915 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.691 1.804 0.759 1.00 0.19 C ATOM 0 H ILE A 96 -10.677 2.545 4.314 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.397 3.411 2.167 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.187 0.807 3.744 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.019 1.644 2.778 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.542 0.128 2.071 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -12.995 -0.294 1.746 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.172 0.870 2.399 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.212 1.288 0.960 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.691 1.648 0.354 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.425 1.334 0.105 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.894 2.873 0.822 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.687 3.473 3.009 1.00 0.27 N ATOM 1455 CA PRO A 97 -16.010 3.898 3.492 1.00 0.33 C ATOM 1456 C PRO A 97 -16.942 2.749 3.902 1.00 0.35 C ATOM 1457 O PRO A 97 -17.700 2.225 3.079 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.578 4.612 2.271 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.007 3.851 1.133 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.610 3.524 1.541 1.00 0.28 C ATOM 0 HA PRO A 97 -15.925 4.496 4.399 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.668 4.590 2.263 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.280 5.660 2.244 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.582 2.946 0.937 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.021 4.442 0.217 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.281 2.573 1.123 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.904 4.282 1.202 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.880 2.361 5.168 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.847 1.418 5.727 1.00 0.39 C ATOM 1470 C GLY A 98 -17.578 -0.027 5.343 1.00 0.38 C ATOM 1471 O GLY A 98 -17.385 -0.882 6.210 1.00 0.42 O ATOM 0 H GLY A 98 -16.173 2.682 5.829 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.840 1.504 6.814 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.847 1.694 5.392 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.596 -0.291 4.041 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.287 -1.611 3.485 1.00 0.34 C ATOM 1477 C ILE A 99 -15.989 -2.157 4.056 1.00 0.37 C ATOM 1478 O ILE A 99 -15.854 -3.351 4.309 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.102 -1.526 1.960 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.086 -0.442 1.656 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.419 -1.283 1.247 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.877 -0.131 0.199 1.00 0.29 C ATOM 0 H ILE A 99 -17.826 0.407 3.334 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.121 -2.263 3.743 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.731 -2.481 1.586 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -16.395 0.472 2.163 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -15.129 -0.736 2.086 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.246 -1.229 0.172 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -19.106 -2.101 1.464 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -18.852 -0.344 1.592 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.131 0.657 0.099 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.531 -1.026 -0.318 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.817 0.201 -0.241 1.00 0.29 H new ATOM 1494 N GLY A 100 -15.042 -1.260 4.237 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.724 -1.629 4.630 1.00 0.28 C ATOM 1496 C GLY A 100 -13.388 -1.096 6.001 1.00 0.56 C ATOM 1497 O GLY A 100 -12.656 -1.770 6.750 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.881 -0.002 6.350 1.00 1.31 O ATOM 0 H GLY A 100 -15.178 -0.257 4.112 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.633 -2.715 4.628 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -13.006 -1.248 3.904 1.00 0.28 H new