USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 725 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 82 HIS : no HD1:sc= -2.93 X(o=-5.4,f=-5.1) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.52! K(o=-5.4!,f=-6.2) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0369 X(o=-5.4,f=-5.6) USER MOD Set 2.1: A 45 THR OG1 : rot -120:sc= 0.908 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.129 X(o=0.78,f=1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -72:sc= 1.06 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0157 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.83! C(o=-3.8!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -14:sc= -0.512 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.94! C(o=-1.9!,f=-4.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0124 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0267 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -146:sc= -2.33! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.52 F(o=-2.9,f=-1.5) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.72! C(o=-4.9!,f=-2.7!) USER MOD Single : A 68 THR OG1 : rot 93:sc= 0.497 USER MOD Single : A 70 THR OG1 : rot -69:sc= 1.62 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0723 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= -0.956 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.0851 F(o=-0.59,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.559 5.252 -6.798 1.00 0.30 N ATOM 60 CA LEU A 6 -11.693 4.490 -7.679 1.00 0.23 C ATOM 61 C LEU A 6 -11.376 3.120 -7.094 1.00 0.22 C ATOM 62 O LEU A 6 -11.757 2.092 -7.651 1.00 0.31 O ATOM 63 CB LEU A 6 -10.399 5.273 -7.904 1.00 0.21 C ATOM 64 CG LEU A 6 -9.226 4.485 -8.491 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.575 3.922 -9.858 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.999 5.376 -8.576 1.00 0.29 C ATOM 0 HA LEU A 6 -12.207 4.335 -8.627 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.616 6.110 -8.568 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.084 5.696 -6.950 1.00 0.21 H new ATOM 0 HG LEU A 6 -9.009 3.644 -7.833 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.723 3.367 -10.251 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.433 3.255 -9.769 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.820 4.739 -10.536 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.167 4.810 -8.995 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.214 6.232 -9.216 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.734 5.727 -7.578 1.00 0.29 H new ATOM 78 N LEU A 7 -10.687 3.109 -5.966 1.00 0.16 N ATOM 79 CA LEU A 7 -10.305 1.862 -5.333 1.00 0.15 C ATOM 80 C LEU A 7 -11.446 1.311 -4.507 1.00 0.20 C ATOM 81 O LEU A 7 -11.611 0.108 -4.389 1.00 0.22 O ATOM 82 CB LEU A 7 -9.084 2.070 -4.449 1.00 0.14 C ATOM 83 CG LEU A 7 -7.942 1.092 -4.711 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.361 -0.299 -4.273 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.567 1.096 -6.186 1.00 0.19 C ATOM 0 H LEU A 7 -10.382 3.948 -5.472 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.061 1.144 -6.116 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.716 3.086 -4.592 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.387 1.985 -3.406 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.067 1.399 -4.139 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.547 -1.000 -4.459 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.596 -0.290 -3.209 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.242 -0.608 -4.836 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.751 0.393 -6.356 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.431 0.800 -6.782 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.250 2.097 -6.478 1.00 0.19 H new ATOM 97 N THR A 8 -12.237 2.207 -3.959 1.00 0.24 N ATOM 98 CA THR A 8 -13.367 1.845 -3.112 1.00 0.31 C ATOM 99 C THR A 8 -14.316 0.892 -3.841 1.00 0.35 C ATOM 100 O THR A 8 -14.941 0.026 -3.226 1.00 0.38 O ATOM 101 CB THR A 8 -14.103 3.119 -2.672 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.293 3.840 -1.735 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.464 2.824 -2.061 1.00 0.45 C ATOM 0 H THR A 8 -12.120 3.212 -4.085 1.00 0.24 H new ATOM 0 HA THR A 8 -12.996 1.324 -2.229 1.00 0.31 H new ATOM 0 HB THR A 8 -14.276 3.722 -3.563 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.762 4.654 -1.456 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.941 3.759 -1.767 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.088 2.312 -2.793 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.339 2.189 -1.184 1.00 0.45 H new ATOM 111 N SER A 9 -14.374 1.035 -5.158 1.00 0.36 N ATOM 112 CA SER A 9 -15.159 0.154 -6.007 1.00 0.42 C ATOM 113 C SER A 9 -14.681 -1.282 -5.841 1.00 0.39 C ATOM 114 O SER A 9 -15.468 -2.228 -5.780 1.00 0.43 O ATOM 115 CB SER A 9 -14.988 0.594 -7.456 1.00 0.49 C ATOM 116 OG SER A 9 -13.681 0.315 -7.935 1.00 1.16 O ATOM 0 H SER A 9 -13.877 1.766 -5.667 1.00 0.36 H new ATOM 0 HA SER A 9 -16.211 0.207 -5.726 1.00 0.42 H new ATOM 0 HB2 SER A 9 -15.722 0.085 -8.081 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.186 1.663 -7.538 1.00 0.49 H new ATOM 0 HG SER A 9 -13.043 0.934 -7.523 1.00 1.16 H new ATOM 122 N LYS A 10 -13.369 -1.409 -5.793 1.00 0.33 N ATOM 123 CA LYS A 10 -12.703 -2.676 -5.551 1.00 0.31 C ATOM 124 C LYS A 10 -13.119 -3.261 -4.217 1.00 0.28 C ATOM 125 O LYS A 10 -13.706 -4.339 -4.164 1.00 0.29 O ATOM 126 CB LYS A 10 -11.182 -2.494 -5.554 1.00 0.27 C ATOM 127 CG LYS A 10 -10.400 -3.795 -5.625 1.00 0.34 C ATOM 128 CD LYS A 10 -10.344 -4.371 -7.036 1.00 0.75 C ATOM 129 CE LYS A 10 -11.689 -4.908 -7.507 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.537 -5.872 -8.626 1.00 0.77 N ATOM 0 H LYS A 10 -12.727 -0.627 -5.922 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.995 -3.356 -6.351 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.904 -1.869 -6.402 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.890 -1.956 -4.652 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.385 -3.624 -5.266 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.856 -4.525 -4.957 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.004 -3.598 -7.726 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.606 -5.173 -7.067 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.198 -5.395 -6.675 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.320 -4.078 -7.825 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.474 -6.215 -8.918 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.074 -5.401 -9.430 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.956 -6.676 -8.315 1.00 0.77 H new ATOM 144 N LEU A 11 -12.822 -2.535 -3.144 1.00 0.24 N ATOM 145 CA LEU A 11 -13.037 -3.039 -1.786 1.00 0.23 C ATOM 146 C LEU A 11 -14.493 -3.388 -1.552 1.00 0.27 C ATOM 147 O LEU A 11 -14.812 -4.227 -0.712 1.00 0.28 O ATOM 148 CB LEU A 11 -12.575 -2.034 -0.726 1.00 0.21 C ATOM 149 CG LEU A 11 -11.096 -1.649 -0.778 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.269 -2.821 -1.266 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.880 -0.440 -1.664 1.00 0.19 C ATOM 0 H LEU A 11 -12.431 -1.594 -3.186 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.435 -3.943 -1.691 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.171 -1.127 -0.827 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.789 -2.448 0.259 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.774 -1.387 0.230 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.218 -2.536 -1.299 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.395 -3.663 -0.586 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.599 -3.108 -2.264 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.820 -0.188 -1.683 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.218 -0.665 -2.676 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.447 0.404 -1.272 1.00 0.19 H new ATOM 163 N ALA A 12 -15.368 -2.744 -2.300 1.00 0.30 N ATOM 164 CA ALA A 12 -16.792 -3.031 -2.242 1.00 0.35 C ATOM 165 C ALA A 12 -17.065 -4.500 -2.558 1.00 0.36 C ATOM 166 O ALA A 12 -17.996 -5.103 -2.023 1.00 0.40 O ATOM 167 CB ALA A 12 -17.531 -2.136 -3.220 1.00 0.38 C ATOM 0 H ALA A 12 -15.116 -2.011 -2.962 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.148 -2.833 -1.231 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.598 -2.352 -3.176 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.361 -1.092 -2.958 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.165 -2.321 -4.230 1.00 0.38 H new ATOM 173 N GLY A 13 -16.232 -5.071 -3.418 1.00 0.35 N ATOM 174 CA GLY A 13 -16.389 -6.454 -3.812 1.00 0.37 C ATOM 175 C GLY A 13 -15.678 -7.412 -2.875 1.00 0.34 C ATOM 176 O GLY A 13 -15.863 -8.626 -2.962 1.00 0.38 O ATOM 0 H GLY A 13 -15.443 -4.593 -3.853 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.450 -6.701 -3.842 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.003 -6.586 -4.823 1.00 0.37 H new ATOM 180 N LEU A 14 -14.860 -6.873 -1.979 1.00 0.29 N ATOM 181 CA LEU A 14 -14.111 -7.689 -1.048 1.00 0.26 C ATOM 182 C LEU A 14 -14.701 -7.644 0.330 1.00 0.26 C ATOM 183 O LEU A 14 -15.596 -6.858 0.642 1.00 0.29 O ATOM 184 CB LEU A 14 -12.675 -7.211 -0.913 1.00 0.23 C ATOM 185 CG LEU A 14 -11.764 -7.429 -2.103 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.219 -8.621 -2.920 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.690 -6.164 -2.915 1.00 0.24 C ATOM 0 H LEU A 14 -14.702 -5.870 -1.882 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.149 -8.700 -1.453 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.692 -6.144 -0.690 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.232 -7.709 -0.051 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.757 -7.662 -1.757 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.549 -8.757 -3.769 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.203 -9.516 -2.298 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.233 -8.449 -3.282 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.035 -6.320 -3.772 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.687 -5.897 -3.265 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.294 -5.358 -2.297 1.00 0.24 H new ATOM 199 N THR A 15 -14.155 -8.502 1.144 1.00 0.25 N ATOM 200 CA THR A 15 -14.338 -8.449 2.568 1.00 0.26 C ATOM 201 C THR A 15 -13.097 -7.793 3.125 1.00 0.24 C ATOM 202 O THR A 15 -12.112 -7.700 2.398 1.00 0.21 O ATOM 203 CB THR A 15 -14.494 -9.867 3.135 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.263 -10.592 2.988 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.589 -10.598 2.383 1.00 0.31 C ATOM 0 H THR A 15 -13.561 -9.270 0.833 1.00 0.25 H new ATOM 0 HA THR A 15 -15.236 -7.892 2.836 1.00 0.26 H new ATOM 0 HB THR A 15 -14.752 -9.798 4.192 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.370 -11.495 3.353 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.698 -11.604 2.787 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.529 -10.058 2.494 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.328 -10.657 1.326 1.00 0.31 H new ATOM 213 N ALA A 16 -13.123 -7.338 4.369 1.00 0.26 N ATOM 214 CA ALA A 16 -11.967 -6.651 4.949 1.00 0.26 C ATOM 215 C ALA A 16 -10.670 -7.390 4.632 1.00 0.23 C ATOM 216 O ALA A 16 -9.701 -6.783 4.198 1.00 0.23 O ATOM 217 CB ALA A 16 -12.137 -6.502 6.451 1.00 0.31 C ATOM 0 H ALA A 16 -13.923 -7.428 4.996 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.907 -5.659 4.502 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.269 -5.990 6.866 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.036 -5.921 6.660 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.228 -7.488 6.906 1.00 0.31 H new ATOM 223 N THR A 17 -10.689 -8.705 4.793 1.00 0.24 N ATOM 224 CA THR A 17 -9.528 -9.540 4.532 1.00 0.24 C ATOM 225 C THR A 17 -9.089 -9.471 3.069 1.00 0.22 C ATOM 226 O THR A 17 -7.896 -9.357 2.777 1.00 0.28 O ATOM 227 CB THR A 17 -9.821 -11.002 4.906 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.235 -11.079 6.278 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.594 -11.867 4.692 1.00 0.30 C ATOM 0 H THR A 17 -11.510 -9.222 5.108 1.00 0.24 H new ATOM 0 HA THR A 17 -8.716 -9.157 5.150 1.00 0.24 H new ATOM 0 HB THR A 17 -10.621 -11.370 4.263 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.422 -12.012 6.511 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.824 -12.898 4.963 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.297 -11.825 3.644 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.778 -11.501 5.315 1.00 0.30 H new ATOM 237 N GLU A 18 -10.040 -9.536 2.149 1.00 0.20 N ATOM 238 CA GLU A 18 -9.729 -9.503 0.744 1.00 0.19 C ATOM 239 C GLU A 18 -9.339 -8.096 0.324 1.00 0.17 C ATOM 240 O GLU A 18 -8.561 -7.905 -0.606 1.00 0.16 O ATOM 241 CB GLU A 18 -10.923 -9.988 -0.054 1.00 0.23 C ATOM 242 CG GLU A 18 -11.331 -11.409 0.249 1.00 0.27 C ATOM 243 CD GLU A 18 -12.491 -11.860 -0.606 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.319 -12.824 -1.381 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.572 -11.238 -0.525 1.00 0.43 O ATOM 0 H GLU A 18 -11.035 -9.612 2.360 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.884 -10.163 0.548 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.769 -9.329 0.142 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.694 -9.906 -1.116 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.482 -12.072 0.086 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.603 -11.491 1.301 1.00 0.27 H new ATOM 252 N GLN A 19 -9.894 -7.117 1.021 1.00 0.16 N ATOM 253 CA GLN A 19 -9.520 -5.730 0.836 1.00 0.16 C ATOM 254 C GLN A 19 -8.060 -5.541 1.209 1.00 0.15 C ATOM 255 O GLN A 19 -7.331 -4.795 0.556 1.00 0.17 O ATOM 256 CB GLN A 19 -10.409 -4.850 1.700 1.00 0.18 C ATOM 257 CG GLN A 19 -11.867 -4.972 1.343 1.00 0.20 C ATOM 258 CD GLN A 19 -12.781 -4.239 2.291 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.454 -4.028 3.454 1.00 0.25 O ATOM 260 NE2 GLN A 19 -13.958 -3.896 1.808 1.00 0.24 N ATOM 0 H GLN A 19 -10.614 -7.264 1.728 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.651 -5.448 -0.209 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.272 -5.118 2.747 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.098 -3.811 1.594 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.019 -4.588 0.334 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.142 -6.027 1.328 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.186 -4.092 0.833 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.641 -3.435 2.409 1.00 0.24 H new ATOM 269 N ARG A 20 -7.640 -6.230 2.265 1.00 0.18 N ATOM 270 CA ARG A 20 -6.223 -6.288 2.612 1.00 0.22 C ATOM 271 C ARG A 20 -5.462 -6.869 1.439 1.00 0.18 C ATOM 272 O ARG A 20 -4.482 -6.305 0.976 1.00 0.24 O ATOM 273 CB ARG A 20 -5.965 -7.182 3.832 1.00 0.38 C ATOM 274 CG ARG A 20 -7.012 -7.065 4.910 1.00 0.64 C ATOM 275 CD ARG A 20 -6.730 -7.983 6.090 1.00 0.46 C ATOM 276 NE ARG A 20 -5.523 -7.613 6.834 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.001 -8.362 7.811 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.569 -9.515 8.136 1.00 0.94 N ATOM 279 NH2 ARG A 20 -3.927 -7.960 8.477 1.00 1.77 N ATOM 0 H ARG A 20 -8.253 -6.752 2.891 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.896 -5.276 2.849 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.910 -8.220 3.504 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -4.993 -6.930 4.255 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.058 -6.033 5.258 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -7.990 -7.304 4.492 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.585 -7.968 6.766 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.627 -9.006 5.729 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.057 -6.738 6.594 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.403 -9.830 7.641 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.172 -10.087 8.881 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.488 -7.069 8.246 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.540 -8.542 9.220 1.00 1.77 H new ATOM 293 N ALA A 21 -5.972 -7.989 0.948 1.00 0.19 N ATOM 294 CA ALA A 21 -5.306 -8.777 -0.087 1.00 0.19 C ATOM 295 C ALA A 21 -5.098 -7.995 -1.379 1.00 0.16 C ATOM 296 O ALA A 21 -4.013 -8.023 -1.960 1.00 0.19 O ATOM 297 CB ALA A 21 -6.100 -10.045 -0.365 1.00 0.21 C ATOM 0 H ALA A 21 -6.862 -8.381 1.255 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.317 -9.034 0.292 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.597 -10.627 -1.137 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.171 -10.637 0.547 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.101 -9.780 -0.704 1.00 0.21 H new ATOM 303 N VAL A 22 -6.130 -7.296 -1.815 1.00 0.12 N ATOM 304 CA VAL A 22 -6.100 -6.622 -3.106 1.00 0.12 C ATOM 305 C VAL A 22 -5.072 -5.498 -3.160 1.00 0.08 C ATOM 306 O VAL A 22 -4.354 -5.369 -4.147 1.00 0.10 O ATOM 307 CB VAL A 22 -7.490 -6.093 -3.510 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.415 -7.254 -3.829 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.085 -5.234 -2.406 1.00 0.16 C ATOM 0 H VAL A 22 -7.000 -7.178 -1.296 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.796 -7.380 -3.828 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.377 -5.473 -4.399 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.395 -6.871 -4.113 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.999 -7.835 -4.652 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.516 -7.891 -2.950 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.066 -4.872 -2.715 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.187 -5.828 -1.498 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.430 -4.385 -2.213 1.00 0.16 H new ATOM 319 N THR A 23 -4.975 -4.680 -2.126 1.00 0.06 N ATOM 320 CA THR A 23 -3.935 -3.672 -2.127 1.00 0.04 C ATOM 321 C THR A 23 -2.686 -4.156 -1.440 1.00 0.05 C ATOM 322 O THR A 23 -1.673 -3.499 -1.506 1.00 0.11 O ATOM 323 CB THR A 23 -4.367 -2.323 -1.565 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.237 -1.456 -1.442 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.067 -2.451 -0.233 1.00 0.05 C ATOM 0 H THR A 23 -5.580 -4.692 -1.305 1.00 0.06 H new ATOM 0 HA THR A 23 -3.716 -3.503 -3.181 1.00 0.04 H new ATOM 0 HB THR A 23 -5.083 -1.897 -2.268 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.413 -1.978 -1.531 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.354 -1.462 0.124 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.958 -3.068 -0.348 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.395 -2.916 0.488 1.00 0.05 H new ATOM 333 N ARG A 24 -2.733 -5.317 -0.813 1.00 0.04 N ATOM 334 CA ARG A 24 -1.501 -5.999 -0.432 1.00 0.05 C ATOM 335 C ARG A 24 -0.759 -6.324 -1.711 1.00 0.08 C ATOM 336 O ARG A 24 0.443 -6.565 -1.725 1.00 0.17 O ATOM 337 CB ARG A 24 -1.806 -7.273 0.354 1.00 0.06 C ATOM 338 CG ARG A 24 -0.585 -8.113 0.662 1.00 0.17 C ATOM 339 CD ARG A 24 -0.939 -9.584 0.762 1.00 0.27 C ATOM 340 NE ARG A 24 0.220 -10.407 1.098 1.00 1.17 N ATOM 341 CZ ARG A 24 0.198 -11.734 1.186 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.931 -12.406 0.987 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.312 -12.388 1.478 1.00 2.38 N ATOM 0 H ARG A 24 -3.592 -5.804 -0.558 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.895 -5.364 0.214 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.294 -7.002 1.290 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.516 -7.876 -0.212 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.164 -7.969 -0.117 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.139 -7.780 1.599 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.711 -9.720 1.519 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.359 -9.920 -0.186 1.00 0.27 H new ATOM 0 HE ARG A 24 1.105 -9.933 1.277 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.791 -11.904 0.765 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.938 -13.424 1.057 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.179 -11.874 1.634 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.303 -13.406 1.547 1.00 2.38 H new ATOM 357 N LYS A 25 -1.524 -6.285 -2.786 1.00 0.05 N ATOM 358 CA LYS A 25 -1.032 -6.440 -4.119 1.00 0.08 C ATOM 359 C LYS A 25 -0.751 -5.052 -4.718 1.00 0.07 C ATOM 360 O LYS A 25 0.240 -4.862 -5.421 1.00 0.11 O ATOM 361 CB LYS A 25 -2.090 -7.223 -4.910 1.00 0.12 C ATOM 362 CG LYS A 25 -2.254 -6.835 -6.372 1.00 0.22 C ATOM 363 CD LYS A 25 -1.012 -7.122 -7.200 1.00 0.50 C ATOM 364 CE LYS A 25 -1.173 -6.615 -8.624 1.00 0.68 C ATOM 365 NZ LYS A 25 -0.007 -6.963 -9.476 1.00 1.33 N ATOM 0 H LYS A 25 -2.533 -6.140 -2.742 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.093 -6.993 -4.150 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.840 -8.283 -4.862 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.052 -7.100 -4.412 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.100 -7.377 -6.794 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.491 -5.773 -6.437 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.146 -6.648 -6.738 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.820 -8.195 -7.212 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -2.078 -7.038 -9.059 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.302 -5.533 -8.611 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.159 -6.598 -10.438 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 0.854 -6.538 -9.076 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.101 -7.997 -9.511 1.00 1.33 H new ATOM 379 N LEU A 26 -1.613 -4.072 -4.416 1.00 0.04 N ATOM 380 CA LEU A 26 -1.449 -2.715 -4.936 1.00 0.04 C ATOM 381 C LEU A 26 -0.259 -1.996 -4.296 1.00 0.04 C ATOM 382 O LEU A 26 0.610 -1.517 -5.014 1.00 0.04 O ATOM 383 CB LEU A 26 -2.761 -1.930 -4.760 1.00 0.04 C ATOM 384 CG LEU A 26 -2.755 -0.443 -5.128 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.205 0.370 -3.975 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.986 -0.189 -6.412 1.00 0.04 C ATOM 0 H LEU A 26 -2.428 -4.197 -3.815 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.225 -2.777 -6.001 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.528 -2.421 -5.359 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.066 -2.016 -3.717 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.782 -0.127 -5.313 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.203 1.427 -4.243 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.829 0.220 -3.094 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.186 0.049 -3.757 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.003 0.876 -6.642 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.954 -0.517 -6.289 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.448 -0.744 -7.229 1.00 0.04 H new ATOM 398 N VAL A 27 -0.210 -1.917 -2.962 1.00 0.04 N ATOM 399 CA VAL A 27 0.908 -1.248 -2.289 1.00 0.04 C ATOM 400 C VAL A 27 2.216 -1.893 -2.724 1.00 0.05 C ATOM 401 O VAL A 27 3.235 -1.234 -2.908 1.00 0.05 O ATOM 402 CB VAL A 27 0.803 -1.279 -0.738 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.605 -2.685 -0.222 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.047 -0.678 -0.103 1.00 0.05 C ATOM 0 H VAL A 27 -0.918 -2.301 -2.336 1.00 0.04 H new ATOM 0 HA VAL A 27 0.874 -0.199 -2.584 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.068 -0.684 -0.463 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.536 -2.667 0.866 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.314 -3.099 -0.637 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.450 -3.305 -0.522 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.953 -0.710 0.982 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.924 -1.250 -0.408 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.158 0.357 -0.428 1.00 0.05 H new ATOM 414 N LEU A 28 2.130 -3.195 -2.916 1.00 0.05 N ATOM 415 CA LEU A 28 3.220 -3.998 -3.407 1.00 0.05 C ATOM 416 C LEU A 28 3.624 -3.529 -4.793 1.00 0.05 C ATOM 417 O LEU A 28 4.792 -3.280 -5.069 1.00 0.06 O ATOM 418 CB LEU A 28 2.746 -5.447 -3.455 1.00 0.06 C ATOM 419 CG LEU A 28 3.788 -6.513 -3.170 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.548 -6.171 -1.913 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.101 -7.859 -3.024 1.00 0.06 C ATOM 0 H LEU A 28 1.281 -3.730 -2.730 1.00 0.05 H new ATOM 0 HA LEU A 28 4.088 -3.908 -2.754 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.934 -5.564 -2.737 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.327 -5.636 -4.443 1.00 0.06 H new ATOM 0 HG LEU A 28 4.496 -6.560 -3.997 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.293 -6.942 -1.717 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.045 -5.209 -2.039 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.855 -6.114 -1.073 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.846 -8.628 -2.819 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.388 -7.816 -2.201 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.575 -8.101 -3.947 1.00 0.06 H new ATOM 433 N ASP A 29 2.628 -3.363 -5.638 1.00 0.04 N ATOM 434 CA ASP A 29 2.836 -2.986 -7.028 1.00 0.05 C ATOM 435 C ASP A 29 3.408 -1.583 -7.108 1.00 0.03 C ATOM 436 O ASP A 29 4.295 -1.295 -7.913 1.00 0.04 O ATOM 437 CB ASP A 29 1.515 -3.032 -7.788 1.00 0.07 C ATOM 438 CG ASP A 29 1.714 -2.956 -9.289 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.977 -4.004 -9.913 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.603 -1.845 -9.853 1.00 0.29 O ATOM 0 H ASP A 29 1.648 -3.485 -5.384 1.00 0.04 H new ATOM 0 HA ASP A 29 3.537 -3.690 -7.476 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.987 -3.953 -7.540 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.883 -2.205 -7.465 1.00 0.07 H new ATOM 445 N GLN A 30 2.875 -0.709 -6.271 1.00 0.03 N ATOM 446 CA GLN A 30 3.352 0.652 -6.171 1.00 0.03 C ATOM 447 C GLN A 30 4.786 0.681 -5.709 1.00 0.03 C ATOM 448 O GLN A 30 5.627 1.345 -6.306 1.00 0.04 O ATOM 449 CB GLN A 30 2.496 1.410 -5.185 1.00 0.03 C ATOM 450 CG GLN A 30 1.012 1.368 -5.494 1.00 0.04 C ATOM 451 CD GLN A 30 0.681 1.845 -6.895 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.434 3.027 -7.122 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.665 0.920 -7.841 1.00 0.06 N ATOM 0 H GLN A 30 2.100 -0.927 -5.644 1.00 0.03 H new ATOM 0 HA GLN A 30 3.292 1.116 -7.155 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.660 1.001 -4.188 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.822 2.450 -5.161 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.650 0.347 -5.369 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.479 1.986 -4.771 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.876 -0.051 -7.609 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.441 1.177 -8.802 1.00 0.06 H new ATOM 462 N ALA A 31 5.052 -0.067 -4.651 1.00 0.02 N ATOM 463 CA ALA A 31 6.389 -0.168 -4.077 1.00 0.03 C ATOM 464 C ALA A 31 7.345 -0.706 -5.109 1.00 0.03 C ATOM 465 O ALA A 31 8.526 -0.365 -5.144 1.00 0.04 O ATOM 466 CB ALA A 31 6.357 -1.084 -2.868 1.00 0.03 C ATOM 0 H ALA A 31 4.349 -0.623 -4.164 1.00 0.02 H new ATOM 0 HA ALA A 31 6.725 0.821 -3.764 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.357 -1.158 -2.441 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.673 -0.679 -2.122 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.018 -2.075 -3.171 1.00 0.03 H new ATOM 472 N ALA A 32 6.795 -1.529 -5.968 1.00 0.03 N ATOM 473 CA ALA A 32 7.522 -2.115 -7.051 1.00 0.04 C ATOM 474 C ALA A 32 7.877 -1.037 -8.048 1.00 0.05 C ATOM 475 O ALA A 32 9.021 -0.918 -8.467 1.00 0.07 O ATOM 476 CB ALA A 32 6.663 -3.194 -7.682 1.00 0.05 C ATOM 0 H ALA A 32 5.815 -1.810 -5.928 1.00 0.03 H new ATOM 0 HA ALA A 32 8.448 -2.569 -6.700 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.204 -3.651 -8.511 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.429 -3.955 -6.937 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.738 -2.752 -8.052 1.00 0.05 H new ATOM 482 N SER A 33 6.898 -0.214 -8.368 1.00 0.05 N ATOM 483 CA SER A 33 7.082 0.874 -9.306 1.00 0.07 C ATOM 484 C SER A 33 8.153 1.833 -8.796 1.00 0.06 C ATOM 485 O SER A 33 8.920 2.405 -9.571 1.00 0.08 O ATOM 486 CB SER A 33 5.750 1.600 -9.482 1.00 0.10 C ATOM 487 OG SER A 33 5.884 2.760 -10.284 1.00 0.69 O ATOM 0 H SER A 33 5.955 -0.281 -7.986 1.00 0.05 H new ATOM 0 HA SER A 33 7.412 0.482 -10.268 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.026 0.925 -9.938 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.356 1.878 -8.505 1.00 0.10 H new ATOM 0 HG SER A 33 5.012 3.197 -10.376 1.00 0.69 H new ATOM 493 N VAL A 34 8.186 2.000 -7.482 1.00 0.04 N ATOM 494 CA VAL A 34 9.174 2.834 -6.832 1.00 0.04 C ATOM 495 C VAL A 34 10.542 2.237 -6.991 1.00 0.05 C ATOM 496 O VAL A 34 11.455 2.835 -7.559 1.00 0.07 O ATOM 497 CB VAL A 34 8.918 2.924 -5.330 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.793 3.977 -4.697 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.475 3.193 -5.051 1.00 0.04 C ATOM 0 H VAL A 34 7.527 1.559 -6.841 1.00 0.04 H new ATOM 0 HA VAL A 34 9.108 3.819 -7.294 1.00 0.04 H new ATOM 0 HB VAL A 34 9.174 1.962 -4.886 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.592 4.022 -3.627 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.841 3.725 -4.859 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.579 4.946 -5.147 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.318 3.253 -3.974 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.185 4.137 -5.513 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.868 2.386 -5.462 1.00 0.04 H new ATOM 509 N LEU A 35 10.650 1.042 -6.460 1.00 0.04 N ATOM 510 CA LEU A 35 11.908 0.355 -6.332 1.00 0.06 C ATOM 511 C LEU A 35 12.567 0.038 -7.671 1.00 0.08 C ATOM 512 O LEU A 35 13.792 0.006 -7.766 1.00 0.12 O ATOM 513 CB LEU A 35 11.654 -0.907 -5.540 1.00 0.05 C ATOM 514 CG LEU A 35 12.011 -0.863 -4.056 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.988 0.554 -3.496 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.021 -1.722 -3.317 1.00 0.06 C ATOM 0 H LEU A 35 9.854 0.515 -6.101 1.00 0.04 H new ATOM 0 HA LEU A 35 12.614 1.009 -5.820 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.597 -1.159 -5.629 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.216 -1.719 -6.002 1.00 0.05 H new ATOM 0 HG LEU A 35 13.028 -1.233 -3.929 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.249 0.531 -2.438 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.709 1.170 -4.034 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.990 0.976 -3.615 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.252 -1.709 -2.252 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.014 -1.335 -3.474 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.078 -2.745 -3.689 1.00 0.06 H new ATOM 528 N GLY A 36 11.767 -0.194 -8.701 1.00 0.08 N ATOM 529 CA GLY A 36 12.334 -0.505 -9.999 1.00 0.11 C ATOM 530 C GLY A 36 11.727 -1.745 -10.607 1.00 0.13 C ATOM 531 O GLY A 36 12.266 -2.320 -11.552 1.00 0.17 O ATOM 0 H GLY A 36 10.748 -0.173 -8.664 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.181 0.339 -10.672 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.411 -0.642 -9.899 1.00 0.11 H new ATOM 535 N TYR A 37 10.604 -2.150 -10.065 1.00 0.11 N ATOM 536 CA TYR A 37 9.987 -3.415 -10.411 1.00 0.14 C ATOM 537 C TYR A 37 8.748 -3.202 -11.269 1.00 0.17 C ATOM 538 O TYR A 37 8.127 -2.139 -11.231 1.00 0.24 O ATOM 539 CB TYR A 37 9.588 -4.144 -9.131 1.00 0.11 C ATOM 540 CG TYR A 37 10.637 -4.141 -8.045 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.253 -4.193 -6.720 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.994 -4.084 -8.333 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.180 -4.188 -5.708 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.936 -4.076 -7.327 1.00 0.13 C ATOM 545 CZ TYR A 37 12.525 -4.130 -6.012 1.00 0.12 C ATOM 546 OH TYR A 37 13.460 -4.116 -5.001 1.00 0.15 O ATOM 0 H TYR A 37 10.088 -1.612 -9.369 1.00 0.11 H new ATOM 0 HA TYR A 37 10.705 -4.006 -10.979 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.679 -3.688 -8.739 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.346 -5.177 -9.379 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.202 -4.239 -6.475 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.317 -4.045 -9.363 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.858 -4.229 -4.678 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.988 -4.028 -7.567 1.00 0.13 H new ATOM 0 HH TYR A 37 14.359 -4.074 -5.388 1.00 0.15 H new ATOM 556 N ALA A 38 8.389 -4.225 -12.024 1.00 0.21 N ATOM 557 CA ALA A 38 7.207 -4.184 -12.868 1.00 0.24 C ATOM 558 C ALA A 38 6.292 -5.367 -12.579 1.00 0.23 C ATOM 559 O ALA A 38 5.235 -5.517 -13.194 1.00 0.26 O ATOM 560 CB ALA A 38 7.620 -4.182 -14.328 1.00 0.33 C ATOM 0 H ALA A 38 8.905 -5.104 -12.070 1.00 0.21 H new ATOM 0 HA ALA A 38 6.655 -3.270 -12.650 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.731 -4.151 -14.958 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.238 -3.307 -14.530 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.188 -5.086 -14.547 1.00 0.33 H new ATOM 566 N SER A 39 6.700 -6.207 -11.638 1.00 0.21 N ATOM 567 CA SER A 39 5.949 -7.408 -11.299 1.00 0.23 C ATOM 568 C SER A 39 6.235 -7.841 -9.862 1.00 0.20 C ATOM 569 O SER A 39 6.234 -9.034 -9.557 1.00 0.25 O ATOM 570 CB SER A 39 6.307 -8.541 -12.266 1.00 0.32 C ATOM 571 OG SER A 39 5.907 -8.238 -13.593 1.00 1.15 O ATOM 0 H SER A 39 7.552 -6.078 -11.093 1.00 0.21 H new ATOM 0 HA SER A 39 4.886 -7.183 -11.386 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.382 -8.717 -12.240 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.826 -9.463 -11.941 1.00 0.32 H new ATOM 0 HG SER A 39 6.151 -8.979 -14.186 1.00 1.15 H new ATOM 577 N THR A 40 6.472 -6.849 -8.993 1.00 0.14 N ATOM 578 CA THR A 40 6.794 -7.075 -7.574 1.00 0.13 C ATOM 579 C THR A 40 7.770 -8.239 -7.382 1.00 0.16 C ATOM 580 O THR A 40 7.555 -9.113 -6.543 1.00 0.22 O ATOM 581 CB THR A 40 5.515 -7.312 -6.734 1.00 0.14 C ATOM 582 OG1 THR A 40 4.755 -8.409 -7.261 1.00 0.18 O ATOM 583 CG2 THR A 40 4.649 -6.063 -6.716 1.00 0.11 C ATOM 0 H THR A 40 6.446 -5.863 -9.254 1.00 0.14 H new ATOM 0 HA THR A 40 7.281 -6.166 -7.220 1.00 0.13 H new ATOM 0 HB THR A 40 5.825 -7.550 -5.716 1.00 0.14 H new ATOM 0 HG1 THR A 40 3.952 -8.543 -6.715 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.755 -6.249 -6.121 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.211 -5.237 -6.279 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.360 -5.806 -7.735 1.00 0.11 H new ATOM 591 N GLU A 41 8.853 -8.217 -8.153 1.00 0.21 N ATOM 592 CA GLU A 41 9.796 -9.335 -8.213 1.00 0.26 C ATOM 593 C GLU A 41 10.406 -9.681 -6.849 1.00 0.25 C ATOM 594 O GLU A 41 10.204 -10.781 -6.339 1.00 0.40 O ATOM 595 CB GLU A 41 10.897 -9.041 -9.239 1.00 0.37 C ATOM 596 CG GLU A 41 11.613 -7.715 -9.027 1.00 0.47 C ATOM 597 CD GLU A 41 12.584 -7.396 -10.141 1.00 1.06 C ATOM 598 OE1 GLU A 41 12.180 -6.706 -11.101 1.00 1.37 O ATOM 599 OE2 GLU A 41 13.748 -7.835 -10.062 1.00 1.58 O ATOM 0 H GLU A 41 9.103 -7.430 -8.751 1.00 0.21 H new ATOM 0 HA GLU A 41 9.230 -10.212 -8.527 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.631 -9.846 -9.207 1.00 0.37 H new ATOM 0 HB3 GLU A 41 10.459 -9.048 -10.237 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.876 -6.916 -8.952 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.150 -7.743 -8.079 1.00 0.47 H new ATOM 606 N SER A 42 11.132 -8.748 -6.251 1.00 0.27 N ATOM 607 CA SER A 42 11.853 -9.036 -5.020 1.00 0.32 C ATOM 608 C SER A 42 11.246 -8.307 -3.831 1.00 0.28 C ATOM 609 O SER A 42 11.959 -7.834 -2.946 1.00 0.41 O ATOM 610 CB SER A 42 13.327 -8.661 -5.177 1.00 0.45 C ATOM 611 OG SER A 42 13.891 -9.293 -6.312 1.00 1.23 O ATOM 0 H SER A 42 11.237 -7.793 -6.594 1.00 0.27 H new ATOM 0 HA SER A 42 11.772 -10.106 -4.827 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.423 -7.579 -5.273 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.878 -8.952 -4.283 1.00 0.45 H new ATOM 0 HG SER A 42 14.834 -9.038 -6.394 1.00 1.23 H new ATOM 617 N LEU A 43 9.931 -8.214 -3.811 1.00 0.16 N ATOM 618 CA LEU A 43 9.240 -7.591 -2.704 1.00 0.12 C ATOM 619 C LEU A 43 8.754 -8.621 -1.712 1.00 0.13 C ATOM 620 O LEU A 43 8.774 -9.822 -1.980 1.00 0.19 O ATOM 621 CB LEU A 43 8.059 -6.787 -3.212 1.00 0.09 C ATOM 622 CG LEU A 43 8.431 -5.523 -3.965 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.214 -4.935 -4.619 1.00 0.08 C ATOM 624 CD2 LEU A 43 9.049 -4.519 -3.020 1.00 0.10 C ATOM 0 H LEU A 43 9.321 -8.563 -4.550 1.00 0.16 H new ATOM 0 HA LEU A 43 9.946 -6.930 -2.201 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.460 -7.420 -3.866 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.429 -6.517 -2.365 1.00 0.09 H new ATOM 0 HG LEU A 43 9.159 -5.774 -4.737 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.492 -4.028 -5.157 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.792 -5.657 -5.318 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.473 -4.692 -3.857 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.312 -3.616 -3.570 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.335 -4.271 -2.235 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.946 -4.946 -2.572 1.00 0.10 H new ATOM 636 N ASP A 44 8.309 -8.139 -0.571 1.00 0.10 N ATOM 637 CA ASP A 44 7.736 -8.991 0.443 1.00 0.12 C ATOM 638 C ASP A 44 6.620 -8.244 1.136 1.00 0.12 C ATOM 639 O ASP A 44 6.677 -7.023 1.280 1.00 0.19 O ATOM 640 CB ASP A 44 8.778 -9.400 1.480 1.00 0.14 C ATOM 641 CG ASP A 44 8.483 -10.759 2.079 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.336 -11.664 1.968 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.394 -10.930 2.664 1.00 0.29 O ATOM 0 H ASP A 44 8.335 -7.150 -0.323 1.00 0.10 H new ATOM 0 HA ASP A 44 7.359 -9.893 -0.038 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.764 -9.415 1.016 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.811 -8.654 2.274 1.00 0.14 H new ATOM 648 N THR A 45 5.606 -8.967 1.554 1.00 0.09 N ATOM 649 CA THR A 45 4.512 -8.367 2.280 1.00 0.08 C ATOM 650 C THR A 45 4.645 -8.658 3.765 1.00 0.08 C ATOM 651 O THR A 45 3.923 -8.102 4.586 1.00 0.11 O ATOM 652 CB THR A 45 3.161 -8.873 1.759 1.00 0.09 C ATOM 653 OG1 THR A 45 3.211 -10.289 1.537 1.00 0.15 O ATOM 654 CG2 THR A 45 2.789 -8.169 0.472 1.00 0.09 C ATOM 0 H THR A 45 5.517 -9.972 1.403 1.00 0.09 H new ATOM 0 HA THR A 45 4.553 -7.289 2.125 1.00 0.08 H new ATOM 0 HB THR A 45 2.403 -8.656 2.512 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.023 -10.479 0.594 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.828 -8.542 0.118 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.719 -7.096 0.651 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.552 -8.362 -0.282 1.00 0.09 H new ATOM 662 N HIS A 46 5.590 -9.525 4.102 1.00 0.07 N ATOM 663 CA HIS A 46 5.847 -9.873 5.489 1.00 0.08 C ATOM 664 C HIS A 46 7.115 -9.184 5.967 1.00 0.08 C ATOM 665 O HIS A 46 7.537 -9.357 7.111 1.00 0.12 O ATOM 666 CB HIS A 46 5.999 -11.388 5.660 1.00 0.12 C ATOM 667 CG HIS A 46 4.804 -12.182 5.239 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.072 -12.965 6.103 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.243 -12.343 4.024 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.115 -13.575 5.434 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.195 -13.220 4.165 1.00 0.33 N ATOM 0 H HIS A 46 6.192 -10.001 3.430 1.00 0.07 H new ATOM 0 HA HIS A 46 4.996 -9.540 6.084 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.862 -11.721 5.084 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.212 -11.603 6.707 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.560 -11.869 3.107 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.386 -14.253 5.854 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.582 -13.542 3.416 1.00 0.33 H new ATOM 680 N GLU A 47 7.725 -8.407 5.082 1.00 0.08 N ATOM 681 CA GLU A 47 8.943 -7.697 5.409 1.00 0.08 C ATOM 682 C GLU A 47 8.730 -6.210 5.187 1.00 0.07 C ATOM 683 O GLU A 47 7.957 -5.803 4.315 1.00 0.07 O ATOM 684 CB GLU A 47 10.116 -8.246 4.588 1.00 0.10 C ATOM 685 CG GLU A 47 10.661 -7.316 3.514 1.00 0.12 C ATOM 686 CD GLU A 47 11.782 -7.976 2.740 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.790 -7.896 1.494 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.654 -8.604 3.381 1.00 0.57 O ATOM 0 H GLU A 47 7.391 -8.255 4.130 1.00 0.08 H new ATOM 0 HA GLU A 47 9.194 -7.848 6.459 1.00 0.08 H new ATOM 0 HB2 GLU A 47 10.927 -8.498 5.271 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.800 -9.175 4.113 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.859 -7.035 2.831 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.024 -6.397 3.974 1.00 0.12 H new ATOM 695 N SER A 48 9.403 -5.411 5.989 1.00 0.07 N ATOM 696 CA SER A 48 9.118 -3.993 6.067 1.00 0.07 C ATOM 697 C SER A 48 9.821 -3.231 4.955 1.00 0.06 C ATOM 698 O SER A 48 10.913 -3.602 4.532 1.00 0.09 O ATOM 699 CB SER A 48 9.562 -3.467 7.427 1.00 0.11 C ATOM 700 OG SER A 48 9.300 -4.417 8.449 1.00 0.54 O ATOM 0 H SER A 48 10.157 -5.723 6.601 1.00 0.07 H new ATOM 0 HA SER A 48 8.045 -3.843 5.946 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.627 -3.238 7.402 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.041 -2.536 7.649 1.00 0.11 H new ATOM 0 HG SER A 48 9.595 -4.059 9.312 1.00 0.54 H new ATOM 706 N PHE A 49 9.175 -2.153 4.505 1.00 0.05 N ATOM 707 CA PHE A 49 9.685 -1.293 3.429 1.00 0.05 C ATOM 708 C PHE A 49 11.100 -0.824 3.711 1.00 0.06 C ATOM 709 O PHE A 49 11.841 -0.478 2.794 1.00 0.06 O ATOM 710 CB PHE A 49 8.779 -0.082 3.240 1.00 0.05 C ATOM 711 CG PHE A 49 7.380 -0.431 2.844 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.014 -0.506 1.511 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.423 -0.667 3.809 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.718 -0.811 1.155 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.133 -0.973 3.459 1.00 0.05 C ATOM 716 CZ PHE A 49 4.776 -1.043 2.133 1.00 0.04 C ATOM 0 H PHE A 49 8.276 -1.848 4.878 1.00 0.05 H new ATOM 0 HA PHE A 49 9.695 -1.888 2.516 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.752 0.489 4.168 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.211 0.568 2.479 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.751 -0.324 0.743 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.693 -0.610 4.853 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.442 -0.868 0.112 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.396 -1.159 4.226 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.759 -1.280 1.859 1.00 0.04 H new ATOM 726 N LYS A 50 11.434 -0.761 4.985 1.00 0.07 N ATOM 727 CA LYS A 50 12.796 -0.553 5.426 1.00 0.09 C ATOM 728 C LYS A 50 13.756 -1.453 4.664 1.00 0.09 C ATOM 729 O LYS A 50 14.750 -0.995 4.101 1.00 0.13 O ATOM 730 CB LYS A 50 12.867 -0.877 6.910 1.00 0.14 C ATOM 731 CG LYS A 50 14.132 -0.405 7.597 1.00 1.25 C ATOM 732 CD LYS A 50 14.242 1.112 7.620 1.00 2.09 C ATOM 733 CE LYS A 50 13.110 1.745 8.413 1.00 2.22 C ATOM 734 NZ LYS A 50 13.248 3.220 8.493 1.00 2.98 N ATOM 0 H LYS A 50 10.762 -0.854 5.747 1.00 0.07 H new ATOM 0 HA LYS A 50 13.083 0.482 5.241 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.008 -0.427 7.409 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.780 -1.956 7.038 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.152 -0.784 8.619 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.999 -0.823 7.085 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.198 1.401 8.056 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.229 1.494 6.599 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.157 1.494 7.948 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.094 1.327 9.419 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.457 3.613 9.042 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.146 3.460 8.960 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.238 3.622 7.534 1.00 2.98 H new ATOM 748 N ASP A 51 13.434 -2.734 4.651 1.00 0.10 N ATOM 749 CA ASP A 51 14.243 -3.735 3.954 1.00 0.12 C ATOM 750 C ASP A 51 14.119 -3.570 2.443 1.00 0.12 C ATOM 751 O ASP A 51 15.049 -3.864 1.692 1.00 0.20 O ATOM 752 CB ASP A 51 13.813 -5.146 4.357 1.00 0.18 C ATOM 753 CG ASP A 51 14.788 -6.217 3.890 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.473 -6.832 4.733 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.890 -6.432 2.661 1.00 0.58 O ATOM 0 H ASP A 51 12.611 -3.115 5.118 1.00 0.10 H new ATOM 0 HA ASP A 51 15.284 -3.586 4.240 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.718 -5.196 5.442 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.827 -5.353 3.941 1.00 0.18 H new ATOM 760 N LEU A 52 12.968 -3.074 2.011 1.00 0.08 N ATOM 761 CA LEU A 52 12.681 -2.877 0.598 1.00 0.07 C ATOM 762 C LEU A 52 13.504 -1.726 0.053 1.00 0.08 C ATOM 763 O LEU A 52 13.681 -1.580 -1.157 1.00 0.11 O ATOM 764 CB LEU A 52 11.188 -2.605 0.400 1.00 0.06 C ATOM 765 CG LEU A 52 10.272 -3.839 0.424 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.382 -4.572 1.735 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.829 -3.450 0.206 1.00 0.08 C ATOM 0 H LEU A 52 12.207 -2.797 2.631 1.00 0.08 H new ATOM 0 HA LEU A 52 12.947 -3.783 0.053 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.858 -1.916 1.177 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.055 -2.096 -0.555 1.00 0.06 H new ATOM 0 HG LEU A 52 10.598 -4.492 -0.385 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.723 -5.440 1.723 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.411 -4.900 1.883 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.092 -3.908 2.549 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.204 -4.343 0.228 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.513 -2.767 0.994 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.727 -2.959 -0.762 1.00 0.08 H new ATOM 779 N GLY A 53 14.008 -0.914 0.962 1.00 0.06 N ATOM 780 CA GLY A 53 14.904 0.144 0.587 1.00 0.06 C ATOM 781 C GLY A 53 14.267 1.512 0.640 1.00 0.07 C ATOM 782 O GLY A 53 14.835 2.478 0.128 1.00 0.12 O ATOM 0 H GLY A 53 13.809 -0.972 1.961 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.771 0.128 1.248 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.270 -0.040 -0.423 1.00 0.06 H new ATOM 786 N PHE A 54 13.093 1.616 1.246 1.00 0.05 N ATOM 787 CA PHE A 54 12.411 2.897 1.314 1.00 0.05 C ATOM 788 C PHE A 54 13.059 3.852 2.314 1.00 0.07 C ATOM 789 O PHE A 54 13.685 3.432 3.287 1.00 0.12 O ATOM 790 CB PHE A 54 10.927 2.694 1.601 1.00 0.04 C ATOM 791 CG PHE A 54 10.225 2.088 0.428 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.649 2.896 -0.529 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.176 0.717 0.262 1.00 0.05 C ATOM 794 CE1 PHE A 54 9.039 2.357 -1.635 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.558 0.163 -0.837 1.00 0.06 C ATOM 796 CZ PHE A 54 8.989 0.984 -1.795 1.00 0.04 C ATOM 0 H PHE A 54 12.600 0.841 1.691 1.00 0.05 H new ATOM 0 HA PHE A 54 12.508 3.374 0.339 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.808 2.049 2.472 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.468 3.651 1.848 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.678 3.969 -0.407 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.627 0.073 1.002 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.599 3.004 -2.379 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.517 -0.910 -0.951 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.509 0.555 -2.662 1.00 0.04 H new ATOM 806 N ASP A 55 12.885 5.142 2.050 1.00 0.08 N ATOM 807 CA ASP A 55 13.565 6.204 2.789 1.00 0.12 C ATOM 808 C ASP A 55 12.748 7.491 2.654 1.00 0.09 C ATOM 809 O ASP A 55 11.614 7.444 2.176 1.00 0.08 O ATOM 810 CB ASP A 55 14.976 6.407 2.214 1.00 0.22 C ATOM 811 CG ASP A 55 15.944 7.042 3.197 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.780 6.319 3.773 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.860 8.267 3.408 1.00 1.05 O ATOM 0 H ASP A 55 12.266 5.484 1.315 1.00 0.08 H new ATOM 0 HA ASP A 55 13.653 5.936 3.842 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.373 5.443 1.897 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.911 7.033 1.324 1.00 0.22 H new ATOM 818 N SER A 56 13.327 8.635 3.013 1.00 0.12 N ATOM 819 CA SER A 56 12.641 9.926 2.910 1.00 0.13 C ATOM 820 C SER A 56 12.617 10.420 1.457 1.00 0.12 C ATOM 821 O SER A 56 12.702 11.616 1.179 1.00 0.14 O ATOM 822 CB SER A 56 13.324 10.957 3.813 1.00 0.18 C ATOM 823 OG SER A 56 13.374 10.502 5.157 1.00 1.18 O ATOM 0 H SER A 56 14.276 8.696 3.381 1.00 0.12 H new ATOM 0 HA SER A 56 11.610 9.795 3.239 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.335 11.149 3.452 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.784 11.902 3.765 1.00 0.18 H new ATOM 0 HG SER A 56 13.816 11.176 5.714 1.00 1.18 H new ATOM 829 N LEU A 57 12.461 9.468 0.552 1.00 0.11 N ATOM 830 CA LEU A 57 12.463 9.697 -0.876 1.00 0.11 C ATOM 831 C LEU A 57 11.472 8.757 -1.539 1.00 0.08 C ATOM 832 O LEU A 57 10.435 9.166 -2.052 1.00 0.08 O ATOM 833 CB LEU A 57 13.845 9.391 -1.416 1.00 0.14 C ATOM 834 CG LEU A 57 14.983 10.113 -0.715 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.316 9.505 -1.104 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.950 11.595 -1.039 1.00 0.21 C ATOM 0 H LEU A 57 12.326 8.488 0.802 1.00 0.11 H new ATOM 0 HA LEU A 57 12.190 10.732 -1.081 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.017 8.317 -1.344 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.870 9.647 -2.475 1.00 0.14 H new ATOM 0 HG LEU A 57 14.858 9.997 0.362 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.120 10.034 -0.593 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.334 8.454 -0.817 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.454 9.590 -2.182 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.772 12.097 -0.529 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.052 11.734 -2.115 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.003 12.019 -0.706 1.00 0.21 H new ATOM 848 N THR A 58 11.803 7.477 -1.480 1.00 0.06 N ATOM 849 CA THR A 58 11.019 6.444 -2.127 1.00 0.05 C ATOM 850 C THR A 58 9.690 6.223 -1.427 1.00 0.04 C ATOM 851 O THR A 58 8.666 6.015 -2.075 1.00 0.04 O ATOM 852 CB THR A 58 11.808 5.128 -2.159 1.00 0.05 C ATOM 853 OG1 THR A 58 12.514 4.963 -0.919 1.00 0.07 O ATOM 854 CG2 THR A 58 12.792 5.112 -3.313 1.00 0.07 C ATOM 0 H THR A 58 12.622 7.128 -0.982 1.00 0.06 H new ATOM 0 HA THR A 58 10.813 6.777 -3.144 1.00 0.05 H new ATOM 0 HB THR A 58 11.105 4.306 -2.297 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.365 4.507 -1.085 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.338 4.169 -3.313 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.251 5.218 -4.254 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.495 5.938 -3.203 1.00 0.07 H new ATOM 862 N ALA A 59 9.709 6.260 -0.102 1.00 0.04 N ATOM 863 CA ALA A 59 8.491 6.153 0.676 1.00 0.04 C ATOM 864 C ALA A 59 7.524 7.247 0.279 1.00 0.04 C ATOM 865 O ALA A 59 6.318 7.052 0.265 1.00 0.05 O ATOM 866 CB ALA A 59 8.799 6.261 2.163 1.00 0.04 C ATOM 0 H ALA A 59 10.558 6.364 0.454 1.00 0.04 H new ATOM 0 HA ALA A 59 8.039 5.181 0.477 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.874 6.179 2.733 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.477 5.458 2.453 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.267 7.224 2.369 1.00 0.04 H new ATOM 872 N LEU A 60 8.084 8.395 -0.048 1.00 0.05 N ATOM 873 CA LEU A 60 7.310 9.563 -0.412 1.00 0.07 C ATOM 874 C LEU A 60 6.570 9.342 -1.719 1.00 0.06 C ATOM 875 O LEU A 60 5.372 9.616 -1.804 1.00 0.07 O ATOM 876 CB LEU A 60 8.229 10.782 -0.511 1.00 0.09 C ATOM 877 CG LEU A 60 8.763 11.330 0.826 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.641 11.890 1.663 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.480 10.261 1.624 1.00 0.36 C ATOM 0 H LEU A 60 9.093 8.543 -0.068 1.00 0.05 H new ATOM 0 HA LEU A 60 6.565 9.742 0.363 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.080 10.522 -1.141 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.688 11.580 -1.019 1.00 0.09 H new ATOM 0 HG LEU A 60 9.471 12.121 0.580 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.043 12.271 2.602 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.153 12.701 1.122 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.915 11.104 1.871 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.842 10.687 2.560 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.791 9.444 1.839 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.324 9.882 1.048 1.00 0.36 H new ATOM 891 N GLU A 61 7.264 8.824 -2.726 1.00 0.05 N ATOM 892 CA GLU A 61 6.622 8.548 -4.003 1.00 0.05 C ATOM 893 C GLU A 61 5.748 7.308 -3.911 1.00 0.05 C ATOM 894 O GLU A 61 4.754 7.198 -4.615 1.00 0.06 O ATOM 895 CB GLU A 61 7.643 8.402 -5.131 1.00 0.07 C ATOM 896 CG GLU A 61 8.884 7.629 -4.742 1.00 0.11 C ATOM 897 CD GLU A 61 9.884 7.539 -5.871 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.866 6.535 -6.608 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.690 8.476 -6.031 1.00 0.44 O ATOM 0 H GLU A 61 8.256 8.590 -2.684 1.00 0.05 H new ATOM 0 HA GLU A 61 5.989 9.403 -4.240 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.167 7.904 -5.976 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.938 9.395 -5.471 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.353 8.108 -3.882 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.600 6.624 -4.431 1.00 0.11 H new ATOM 906 N LEU A 62 6.110 6.376 -3.042 1.00 0.04 N ATOM 907 CA LEU A 62 5.264 5.218 -2.780 1.00 0.03 C ATOM 908 C LEU A 62 3.981 5.648 -2.112 1.00 0.04 C ATOM 909 O LEU A 62 2.894 5.227 -2.491 1.00 0.05 O ATOM 910 CB LEU A 62 5.945 4.228 -1.866 1.00 0.03 C ATOM 911 CG LEU A 62 5.037 3.089 -1.428 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.522 2.331 -2.630 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.773 2.177 -0.489 1.00 0.04 C ATOM 0 H LEU A 62 6.979 6.397 -2.508 1.00 0.04 H new ATOM 0 HA LEU A 62 5.063 4.748 -3.743 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.816 3.814 -2.375 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.311 4.752 -0.983 1.00 0.03 H new ATOM 0 HG LEU A 62 4.178 3.503 -0.901 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.874 1.520 -2.298 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.957 3.007 -3.272 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.363 1.919 -3.188 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.115 1.364 -0.181 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.647 1.765 -0.993 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.092 2.739 0.389 1.00 0.04 H new ATOM 925 N ARG A 63 4.129 6.477 -1.100 1.00 0.05 N ATOM 926 CA ARG A 63 3.005 7.034 -0.398 1.00 0.06 C ATOM 927 C ARG A 63 2.135 7.735 -1.414 1.00 0.06 C ATOM 928 O ARG A 63 0.923 7.550 -1.459 1.00 0.08 O ATOM 929 CB ARG A 63 3.520 8.024 0.639 1.00 0.10 C ATOM 930 CG ARG A 63 2.478 9.020 1.107 1.00 0.15 C ATOM 931 CD ARG A 63 3.127 10.307 1.582 1.00 0.43 C ATOM 932 NE ARG A 63 3.991 10.903 0.561 1.00 0.21 N ATOM 933 CZ ARG A 63 4.241 12.208 0.467 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.714 13.053 1.344 1.00 0.74 N ATOM 935 NH2 ARG A 63 5.020 12.666 -0.504 1.00 0.76 N ATOM 0 H ARG A 63 5.036 6.781 -0.745 1.00 0.05 H new ATOM 0 HA ARG A 63 2.428 6.263 0.112 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.893 7.471 1.501 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.366 8.568 0.219 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.786 9.237 0.293 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.892 8.585 1.916 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.352 11.021 1.861 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.713 10.106 2.479 1.00 0.43 H new ATOM 0 HE ARG A 63 4.428 10.281 -0.119 1.00 0.21 H new ATOM 0 HH11 ARG A 63 3.116 12.704 2.093 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.907 14.052 1.269 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.428 12.019 -1.179 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.211 13.665 -0.576 1.00 0.76 H new ATOM 949 N ASP A 64 2.808 8.497 -2.267 1.00 0.06 N ATOM 950 CA ASP A 64 2.172 9.187 -3.368 1.00 0.07 C ATOM 951 C ASP A 64 1.432 8.196 -4.256 1.00 0.06 C ATOM 952 O ASP A 64 0.305 8.451 -4.681 1.00 0.07 O ATOM 953 CB ASP A 64 3.223 9.935 -4.177 1.00 0.09 C ATOM 954 CG ASP A 64 2.616 10.923 -5.153 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.608 10.636 -6.369 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.141 11.992 -4.709 1.00 0.39 O ATOM 0 H ASP A 64 3.815 8.651 -2.209 1.00 0.06 H new ATOM 0 HA ASP A 64 1.450 9.901 -2.972 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.890 10.465 -3.497 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.833 9.217 -4.725 1.00 0.09 H new ATOM 961 N HIS A 65 2.066 7.050 -4.504 1.00 0.05 N ATOM 962 CA HIS A 65 1.471 5.992 -5.300 1.00 0.05 C ATOM 963 C HIS A 65 0.201 5.473 -4.654 1.00 0.05 C ATOM 964 O HIS A 65 -0.794 5.298 -5.330 1.00 0.06 O ATOM 965 CB HIS A 65 2.440 4.836 -5.482 1.00 0.04 C ATOM 966 CG HIS A 65 3.624 5.123 -6.350 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.850 4.582 -6.322 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.649 6.059 -7.362 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.599 5.182 -7.296 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.854 6.071 -7.910 1.00 0.05 N flip ATOM 0 H HIS A 65 3.001 6.836 -4.158 1.00 0.05 H new ATOM 0 HA HIS A 65 1.231 6.419 -6.274 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.797 4.525 -4.500 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.896 3.991 -5.905 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.819 6.682 -7.660 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.632 4.961 -7.522 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.153 6.670 -8.680 1.00 0.05 H new ATOM 979 N LEU A 66 0.229 5.247 -3.343 1.00 0.04 N ATOM 980 CA LEU A 66 -0.913 4.657 -2.649 1.00 0.04 C ATOM 981 C LEU A 66 -2.118 5.581 -2.682 1.00 0.05 C ATOM 982 O LEU A 66 -3.243 5.143 -2.867 1.00 0.06 O ATOM 983 CB LEU A 66 -0.552 4.355 -1.201 1.00 0.05 C ATOM 984 CG LEU A 66 0.193 3.038 -0.942 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.095 2.661 -2.100 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.015 3.162 0.319 1.00 0.38 C ATOM 0 H LEU A 66 1.025 5.462 -2.743 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.169 3.732 -3.165 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.061 5.174 -0.824 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.471 4.349 -0.614 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.552 2.250 -0.830 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.603 1.723 -1.875 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.497 2.542 -3.003 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.835 3.446 -2.255 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.544 2.227 0.502 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.737 3.970 0.205 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.358 3.379 1.162 1.00 0.38 H new ATOM 998 N GLN A 67 -1.872 6.862 -2.497 1.00 0.05 N ATOM 999 CA GLN A 67 -2.946 7.857 -2.495 1.00 0.07 C ATOM 1000 C GLN A 67 -3.468 8.053 -3.895 1.00 0.07 C ATOM 1001 O GLN A 67 -4.634 8.353 -4.101 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.433 9.183 -1.979 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.507 9.011 -0.815 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.558 10.174 -0.634 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.106 10.744 -1.739 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.211 10.537 0.489 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.940 7.247 -2.345 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.745 7.497 -1.847 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.914 9.708 -2.781 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.276 9.807 -1.683 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.095 8.885 0.094 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.930 8.096 -0.950 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.585 10.069 1.315 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.451 11.306 0.595 1.00 0.10 H new ATOM 1015 N THR A 68 -2.580 7.909 -4.850 1.00 0.06 N ATOM 1016 CA THR A 68 -2.927 7.961 -6.238 1.00 0.08 C ATOM 1017 C THR A 68 -3.727 6.722 -6.615 1.00 0.07 C ATOM 1018 O THR A 68 -4.777 6.798 -7.255 1.00 0.09 O ATOM 1019 CB THR A 68 -1.612 8.051 -7.026 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.102 9.391 -6.975 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.758 7.589 -8.461 1.00 0.10 C ATOM 0 H THR A 68 -1.587 7.751 -4.676 1.00 0.06 H new ATOM 0 HA THR A 68 -3.552 8.824 -6.466 1.00 0.08 H new ATOM 0 HB THR A 68 -0.902 7.373 -6.552 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.482 9.477 -6.221 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.798 7.674 -8.970 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.086 6.550 -8.477 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.495 8.210 -8.970 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.202 5.596 -6.186 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.819 4.300 -6.373 1.00 0.07 C ATOM 1031 C ALA A 69 -5.203 4.226 -5.744 1.00 0.10 C ATOM 1032 O ALA A 69 -6.175 3.870 -6.405 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.923 3.241 -5.775 1.00 0.08 C ATOM 0 H ALA A 69 -2.314 5.554 -5.686 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.945 4.134 -7.443 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.379 2.260 -5.910 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.953 3.262 -6.272 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.790 3.435 -4.711 1.00 0.08 H new ATOM 1039 N THR A 70 -5.286 4.571 -4.468 1.00 0.10 N ATOM 1040 CA THR A 70 -6.518 4.387 -3.712 1.00 0.13 C ATOM 1041 C THR A 70 -7.424 5.597 -3.840 1.00 0.14 C ATOM 1042 O THR A 70 -8.646 5.477 -3.950 1.00 0.16 O ATOM 1043 CB THR A 70 -6.217 4.137 -2.221 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.594 5.296 -1.646 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.286 2.954 -2.064 1.00 0.13 C ATOM 0 H THR A 70 -4.518 4.979 -3.935 1.00 0.10 H new ATOM 0 HA THR A 70 -7.025 3.516 -4.128 1.00 0.13 H new ATOM 0 HB THR A 70 -7.158 3.930 -1.711 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.691 5.399 -2.014 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.082 2.789 -1.006 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.754 2.065 -2.486 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.351 3.155 -2.587 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.801 6.759 -3.853 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.538 8.000 -3.873 1.00 0.15 C ATOM 1055 C GLY A 71 -7.748 8.532 -2.476 1.00 0.19 C ATOM 1056 O GLY A 71 -8.418 9.537 -2.271 1.00 0.31 O ATOM 0 H GLY A 71 -5.787 6.866 -3.850 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.999 8.737 -4.468 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.503 7.845 -4.355 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.153 7.852 -1.516 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.322 8.188 -0.118 1.00 0.17 C ATOM 1062 C LEU A 72 -6.171 9.071 0.340 1.00 0.17 C ATOM 1063 O LEU A 72 -5.355 9.512 -0.473 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.403 6.899 0.711 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.748 6.144 0.665 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.849 6.954 1.329 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.160 5.791 -0.755 1.00 0.32 C ATOM 0 H LEU A 72 -6.541 7.054 -1.683 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.249 8.743 0.023 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.619 6.223 0.371 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.183 7.145 1.750 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.602 5.214 1.215 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.786 6.400 1.283 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.587 7.139 2.371 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.964 7.905 0.810 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.112 5.261 -0.736 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.264 6.704 -1.341 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.399 5.155 -1.207 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.093 9.326 1.632 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.115 10.264 2.153 1.00 0.20 C ATOM 1081 C ASN A 73 -4.197 9.580 3.151 1.00 0.17 C ATOM 1082 O ASN A 73 -4.562 9.368 4.310 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.817 11.451 2.804 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.857 12.571 3.153 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.310 12.620 4.255 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.642 13.476 2.211 1.00 1.26 N ATOM 0 H ASN A 73 -6.692 8.899 2.338 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.509 10.628 1.323 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.584 11.831 2.129 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.326 11.117 3.708 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.002 14.251 2.385 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.116 13.398 1.311 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.012 9.220 2.684 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.035 8.538 3.509 1.00 0.09 C ATOM 1095 C LEU A 74 -1.019 9.540 4.082 1.00 0.13 C ATOM 1096 O LEU A 74 -1.301 10.738 4.120 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.369 7.429 2.695 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.309 6.291 2.269 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.057 6.622 0.977 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.530 5.006 2.117 1.00 0.42 C ATOM 0 H LEU A 74 -2.704 9.392 1.727 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.529 8.074 4.362 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.926 7.869 1.802 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.553 7.007 3.281 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.057 6.166 3.052 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.710 5.791 0.712 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.655 7.521 1.123 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.339 6.790 0.174 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.205 4.205 1.815 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.758 5.136 1.358 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.064 4.748 3.068 1.00 0.42 H new ATOM 1112 N SER A 75 0.155 9.075 4.524 1.00 0.15 N ATOM 1113 CA SER A 75 1.045 9.934 5.313 1.00 0.22 C ATOM 1114 C SER A 75 2.508 9.797 4.883 1.00 0.15 C ATOM 1115 O SER A 75 2.863 8.845 4.195 1.00 0.12 O ATOM 1116 CB SER A 75 0.893 9.606 6.804 1.00 0.35 C ATOM 1117 OG SER A 75 1.734 10.415 7.611 1.00 0.98 O ATOM 0 H SER A 75 0.505 8.132 4.354 1.00 0.15 H new ATOM 0 HA SER A 75 0.754 10.969 5.135 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.145 9.749 7.103 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.131 8.555 6.971 1.00 0.35 H new ATOM 0 HG SER A 75 1.608 10.179 8.554 1.00 0.98 H new ATOM 1123 N SER A 76 3.351 10.741 5.295 1.00 0.21 N ATOM 1124 CA SER A 76 4.754 10.770 4.878 1.00 0.22 C ATOM 1125 C SER A 76 5.505 9.503 5.300 1.00 0.18 C ATOM 1126 O SER A 76 6.174 8.865 4.486 1.00 0.23 O ATOM 1127 CB SER A 76 5.435 12.006 5.461 1.00 0.31 C ATOM 1128 OG SER A 76 4.755 13.188 5.068 1.00 1.32 O ATOM 0 H SER A 76 3.086 11.501 5.921 1.00 0.21 H new ATOM 0 HA SER A 76 4.780 10.813 3.789 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.455 11.937 6.549 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.471 12.048 5.125 1.00 0.31 H new ATOM 0 HG SER A 76 5.206 13.968 5.453 1.00 1.32 H new ATOM 1134 N THR A 77 5.342 9.113 6.555 1.00 0.15 N ATOM 1135 CA THR A 77 6.055 7.969 7.109 1.00 0.13 C ATOM 1136 C THR A 77 5.124 6.778 7.152 1.00 0.10 C ATOM 1137 O THR A 77 5.224 5.910 8.006 1.00 0.11 O ATOM 1138 CB THR A 77 6.590 8.277 8.515 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.538 8.803 9.335 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.727 9.278 8.435 1.00 0.21 C ATOM 0 H THR A 77 4.717 9.576 7.215 1.00 0.15 H new ATOM 0 HA THR A 77 6.910 7.745 6.471 1.00 0.13 H new ATOM 0 HB THR A 77 6.962 7.353 8.958 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.886 8.995 10.231 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.098 9.488 9.438 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.533 8.865 7.829 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.368 10.201 7.980 1.00 0.21 H new ATOM 1148 N LEU A 78 4.228 6.777 6.188 1.00 0.08 N ATOM 1149 CA LEU A 78 3.176 5.785 6.039 1.00 0.06 C ATOM 1150 C LEU A 78 3.713 4.356 6.188 1.00 0.05 C ATOM 1151 O LEU A 78 3.257 3.594 7.041 1.00 0.06 O ATOM 1152 CB LEU A 78 2.564 6.013 4.654 1.00 0.06 C ATOM 1153 CG LEU A 78 1.349 5.185 4.261 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.761 3.973 3.451 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.547 4.804 5.489 1.00 0.09 C ATOM 0 H LEU A 78 4.209 7.490 5.459 1.00 0.08 H new ATOM 0 HA LEU A 78 2.427 5.897 6.823 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.288 7.065 4.581 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.343 5.835 3.912 1.00 0.06 H new ATOM 0 HG LEU A 78 0.704 5.790 3.624 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.876 3.397 3.182 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.272 4.298 2.545 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.432 3.351 4.043 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.318 4.212 5.189 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.171 4.218 6.164 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.210 5.707 5.998 1.00 0.09 H new ATOM 1167 N ILE A 79 4.678 4.010 5.357 1.00 0.05 N ATOM 1168 CA ILE A 79 5.247 2.663 5.342 1.00 0.05 C ATOM 1169 C ILE A 79 6.264 2.437 6.453 1.00 0.06 C ATOM 1170 O ILE A 79 6.935 1.406 6.503 1.00 0.07 O ATOM 1171 CB ILE A 79 5.909 2.401 3.991 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.099 3.323 3.780 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.921 2.602 2.866 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.582 3.330 2.356 1.00 0.05 C ATOM 0 H ILE A 79 5.092 4.646 4.675 1.00 0.05 H new ATOM 0 HA ILE A 79 4.424 1.968 5.510 1.00 0.05 H new ATOM 0 HB ILE A 79 6.255 1.367 3.990 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.824 4.337 4.071 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.914 3.013 4.434 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.412 2.411 1.912 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.085 1.913 2.988 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.552 3.627 2.885 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.433 4.005 2.264 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.885 2.323 2.070 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.779 3.667 1.701 1.00 0.05 H new ATOM 1186 N PHE A 80 6.376 3.401 7.338 1.00 0.08 N ATOM 1187 CA PHE A 80 7.215 3.266 8.510 1.00 0.10 C ATOM 1188 C PHE A 80 6.326 3.347 9.735 1.00 0.12 C ATOM 1189 O PHE A 80 6.738 3.076 10.863 1.00 0.19 O ATOM 1190 CB PHE A 80 8.295 4.343 8.504 1.00 0.11 C ATOM 1191 CG PHE A 80 9.183 4.249 7.293 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.505 5.377 6.559 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.671 3.018 6.874 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.295 5.282 5.431 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.463 2.914 5.748 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.776 4.048 5.024 1.00 0.14 C ATOM 0 H PHE A 80 5.892 4.296 7.268 1.00 0.08 H new ATOM 0 HA PHE A 80 7.731 2.306 8.516 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.826 5.326 8.533 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.901 4.252 9.405 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.134 6.342 6.872 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.427 2.129 7.437 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.538 6.170 4.866 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.836 1.950 5.435 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.395 3.973 4.142 1.00 0.14 H new ATOM 1206 N ASP A 81 5.083 3.720 9.468 1.00 0.11 N ATOM 1207 CA ASP A 81 4.017 3.674 10.440 1.00 0.13 C ATOM 1208 C ASP A 81 3.434 2.281 10.400 1.00 0.10 C ATOM 1209 O ASP A 81 3.079 1.686 11.416 1.00 0.12 O ATOM 1210 CB ASP A 81 2.928 4.676 10.068 1.00 0.18 C ATOM 1211 CG ASP A 81 2.049 5.059 11.238 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.813 5.008 11.092 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.588 5.408 12.312 1.00 0.82 O ATOM 0 H ASP A 81 4.789 4.067 8.555 1.00 0.11 H new ATOM 0 HA ASP A 81 4.396 3.920 11.432 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.393 5.574 9.661 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.307 4.253 9.278 1.00 0.18 H new ATOM 1218 N HIS A 82 3.335 1.790 9.176 1.00 0.06 N ATOM 1219 CA HIS A 82 2.851 0.468 8.887 1.00 0.05 C ATOM 1220 C HIS A 82 3.947 -0.269 8.152 1.00 0.05 C ATOM 1221 O HIS A 82 4.240 0.029 6.999 1.00 0.05 O ATOM 1222 CB HIS A 82 1.583 0.567 8.045 1.00 0.05 C ATOM 1223 CG HIS A 82 0.598 1.520 8.634 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.305 1.161 9.602 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.448 2.852 8.453 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.966 2.226 10.000 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.531 3.271 9.318 1.00 0.11 N ATOM 0 H HIS A 82 3.597 2.318 8.344 1.00 0.06 H new ATOM 0 HA HIS A 82 2.600 -0.074 9.799 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.841 0.889 7.036 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.127 -0.419 7.958 1.00 0.05 H new ATOM 0 HD2 HIS A 82 0.996 3.470 7.758 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.736 2.244 10.758 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.867 4.229 9.418 1.00 0.11 H new ATOM 1236 N PRO A 83 4.559 -1.235 8.829 1.00 0.05 N ATOM 1237 CA PRO A 83 5.846 -1.811 8.430 1.00 0.06 C ATOM 1238 C PRO A 83 5.851 -2.434 7.047 1.00 0.05 C ATOM 1239 O PRO A 83 6.782 -2.227 6.270 1.00 0.06 O ATOM 1240 CB PRO A 83 6.094 -2.891 9.493 1.00 0.08 C ATOM 1241 CG PRO A 83 4.745 -3.184 10.056 1.00 0.09 C ATOM 1242 CD PRO A 83 4.027 -1.870 10.037 1.00 0.06 C ATOM 0 HA PRO A 83 6.612 -1.037 8.373 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.542 -3.783 9.055 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.777 -2.537 10.265 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.221 -3.930 9.458 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.817 -3.581 11.069 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.946 -1.999 9.985 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.235 -1.281 10.930 1.00 0.06 H new ATOM 1250 N THR A 84 4.824 -3.194 6.741 1.00 0.04 N ATOM 1251 CA THR A 84 4.811 -3.973 5.536 1.00 0.04 C ATOM 1252 C THR A 84 3.679 -3.545 4.642 1.00 0.03 C ATOM 1253 O THR A 84 2.727 -2.920 5.100 1.00 0.03 O ATOM 1254 CB THR A 84 4.671 -5.464 5.868 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.432 -5.697 6.555 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.821 -5.931 6.742 1.00 0.07 C ATOM 0 H THR A 84 3.987 -3.286 7.316 1.00 0.04 H new ATOM 0 HA THR A 84 5.754 -3.810 5.014 1.00 0.04 H new ATOM 0 HB THR A 84 4.687 -6.024 4.933 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.468 -6.564 7.010 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.701 -6.991 6.965 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.764 -5.775 6.217 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.825 -5.363 7.672 1.00 0.07 H new ATOM 1264 N PRO A 85 3.768 -3.867 3.348 1.00 0.04 N ATOM 1265 CA PRO A 85 2.674 -3.648 2.409 1.00 0.03 C ATOM 1266 C PRO A 85 1.422 -4.365 2.877 1.00 0.04 C ATOM 1267 O PRO A 85 0.313 -4.073 2.454 1.00 0.04 O ATOM 1268 CB PRO A 85 3.188 -4.254 1.100 1.00 0.04 C ATOM 1269 CG PRO A 85 4.669 -4.312 1.237 1.00 0.05 C ATOM 1270 CD PRO A 85 4.953 -4.454 2.703 1.00 0.04 C ATOM 0 HA PRO A 85 2.405 -2.596 2.308 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.771 -5.248 0.938 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.898 -3.643 0.245 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.078 -5.154 0.679 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.132 -3.410 0.837 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.086 -5.498 2.985 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.865 -3.928 2.987 1.00 0.04 H new ATOM 1278 N HIS A 86 1.631 -5.293 3.783 1.00 0.04 N ATOM 1279 CA HIS A 86 0.547 -6.001 4.430 1.00 0.04 C ATOM 1280 C HIS A 86 -0.111 -5.076 5.444 1.00 0.04 C ATOM 1281 O HIS A 86 -1.330 -4.937 5.480 1.00 0.06 O ATOM 1282 CB HIS A 86 1.103 -7.260 5.099 1.00 0.06 C ATOM 1283 CG HIS A 86 0.308 -7.775 6.261 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.218 -7.314 7.530 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.476 -8.905 6.206 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.608 -8.168 8.214 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -1.014 -9.120 7.393 1.00 0.16 N flip ATOM 0 H HIS A 86 2.559 -5.580 4.094 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.206 -6.305 3.703 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.172 -8.049 4.350 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.118 -7.053 5.438 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.627 -9.519 5.330 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.882 -8.077 9.255 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.637 -9.890 7.635 1.00 0.16 H new ATOM 1296 N ALA A 87 0.730 -4.426 6.237 1.00 0.03 N ATOM 1297 CA ALA A 87 0.281 -3.527 7.293 1.00 0.03 C ATOM 1298 C ALA A 87 -0.248 -2.244 6.697 1.00 0.03 C ATOM 1299 O ALA A 87 -1.012 -1.504 7.316 1.00 0.06 O ATOM 1300 CB ALA A 87 1.429 -3.214 8.233 1.00 0.04 C ATOM 0 H ALA A 87 1.744 -4.507 6.167 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.517 -4.017 7.850 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.083 -2.542 9.018 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.795 -4.138 8.681 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.236 -2.737 7.676 1.00 0.04 H new ATOM 1306 N VAL A 88 0.180 -1.995 5.488 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.213 -0.813 4.767 1.00 0.03 C ATOM 1308 C VAL A 88 -1.507 -1.051 4.030 1.00 0.03 C ATOM 1309 O VAL A 88 -2.405 -0.219 4.060 1.00 0.04 O ATOM 1310 CB VAL A 88 0.877 -0.405 3.773 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.379 0.682 2.847 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.138 0.030 4.501 1.00 0.03 C ATOM 0 H VAL A 88 0.813 -2.608 4.974 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.357 -0.008 5.487 1.00 0.03 H new ATOM 0 HB VAL A 88 1.126 -1.275 3.165 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.170 0.956 2.149 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.485 0.319 2.291 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.093 1.556 3.432 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.898 0.315 3.774 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.912 0.882 5.143 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.509 -0.794 5.110 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.602 -2.189 3.375 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.814 -2.539 2.664 1.00 0.04 C ATOM 1324 C ALA A 89 -3.999 -2.603 3.611 1.00 0.04 C ATOM 1325 O ALA A 89 -5.077 -2.143 3.264 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.655 -3.847 1.929 1.00 0.04 C ATOM 0 H ALA A 89 -0.858 -2.885 3.320 1.00 0.03 H new ATOM 0 HA ALA A 89 -3.004 -1.757 1.929 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.580 -4.084 1.404 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.841 -3.763 1.209 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.428 -4.640 2.642 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.806 -3.141 4.819 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.891 -3.168 5.794 1.00 0.05 C ATOM 1334 C GLU A 90 -5.156 -1.756 6.295 1.00 0.05 C ATOM 1335 O GLU A 90 -6.277 -1.397 6.643 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.550 -4.088 6.963 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.208 -3.777 7.588 1.00 0.11 C ATOM 1338 CD GLU A 90 -2.925 -4.598 8.825 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.118 -4.079 9.944 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.502 -5.763 8.686 1.00 0.30 O ATOM 0 H GLU A 90 -2.929 -3.554 5.137 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.788 -3.557 5.311 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.327 -4.004 7.723 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.553 -5.122 6.617 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.422 -3.955 6.854 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.170 -2.718 7.845 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.099 -0.958 6.313 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.198 0.441 6.653 1.00 0.05 C ATOM 1349 C HIS A 91 -5.026 1.186 5.611 1.00 0.05 C ATOM 1350 O HIS A 91 -5.594 2.242 5.887 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.799 1.052 6.779 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.800 2.544 6.794 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.189 3.300 7.878 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.474 3.415 5.824 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.102 4.580 7.570 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.669 4.679 6.328 1.00 0.09 N ATOM 0 H HIS A 91 -3.153 -1.268 6.092 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.703 0.535 7.615 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.333 0.688 7.695 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.184 0.705 5.949 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.124 3.168 4.833 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.344 5.405 8.223 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.506 5.551 5.824 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.083 0.640 4.409 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.867 1.235 3.349 1.00 0.06 C ATOM 1367 C LEU A 92 -7.348 0.958 3.554 1.00 0.08 C ATOM 1368 O LEU A 92 -8.189 1.634 2.984 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.366 0.753 1.983 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.284 1.645 1.360 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.306 2.146 2.410 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.533 0.894 0.284 1.00 0.09 C ATOM 0 H LEU A 92 -4.594 -0.215 4.146 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.742 2.317 3.377 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.971 -0.258 2.089 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.212 0.695 1.298 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.785 2.506 0.917 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.553 2.775 1.935 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.843 2.727 3.160 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.820 1.296 2.889 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.770 1.542 -0.147 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.059 0.014 0.718 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.228 0.584 -0.496 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.646 0.006 4.434 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.029 -0.324 4.793 1.00 0.10 C ATOM 1386 C LEU A 93 -9.543 0.739 5.728 1.00 0.11 C ATOM 1387 O LEU A 93 -10.718 1.094 5.731 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.127 -1.666 5.511 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.983 -2.929 4.664 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.909 -2.773 3.603 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.646 -4.090 5.572 1.00 0.42 C ATOM 0 H LEU A 93 -6.945 -0.556 4.917 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.612 -0.379 3.874 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.360 -1.690 6.285 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.092 -1.708 6.017 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.926 -3.111 4.150 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.836 -3.692 3.021 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.167 -1.945 2.943 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.951 -2.570 4.082 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.541 -4.998 4.978 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.710 -3.886 6.092 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.444 -4.225 6.302 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.615 1.235 6.520 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.870 2.283 7.487 1.00 0.13 C ATOM 1405 C GLU A 94 -9.427 3.522 6.799 1.00 0.14 C ATOM 1406 O GLU A 94 -10.151 4.319 7.396 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.554 2.618 8.171 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.042 1.524 9.090 1.00 0.26 C ATOM 1409 CD GLU A 94 -7.885 1.358 10.333 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.803 0.520 10.329 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.623 2.069 11.328 1.00 0.64 O ATOM 0 H GLU A 94 -7.646 0.916 6.510 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.606 1.945 8.216 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.801 2.821 7.409 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.679 3.534 8.748 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.018 0.580 8.545 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.016 1.751 9.380 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.066 3.670 5.536 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.452 4.814 4.738 1.00 0.14 C ATOM 1420 C GLN A 95 -10.827 4.601 4.107 1.00 0.15 C ATOM 1421 O GLN A 95 -11.516 5.551 3.737 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.409 4.971 3.640 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.997 4.671 4.106 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.448 5.732 5.023 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.750 6.916 4.880 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.661 5.307 5.988 1.00 0.13 N ATOM 0 H GLN A 95 -8.492 2.992 5.034 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.508 5.704 5.365 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.660 4.307 2.813 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.448 5.990 3.254 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.986 3.710 4.621 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.345 4.575 3.238 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.439 4.314 6.065 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.273 5.970 6.659 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.209 3.340 3.999 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.377 2.923 3.242 1.00 0.19 C ATOM 1437 C ILE A 96 -13.687 3.228 3.969 1.00 0.24 C ATOM 1438 O ILE A 96 -13.778 3.130 5.190 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.224 1.423 2.942 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.888 1.230 2.253 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.340 0.862 2.086 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.804 1.868 0.882 1.00 0.19 C ATOM 0 H ILE A 96 -10.710 2.567 4.440 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.431 3.490 2.313 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.275 0.877 3.884 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.102 1.645 2.884 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.691 0.162 2.158 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.168 -0.200 1.914 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.293 0.997 2.597 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.363 1.385 1.130 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.818 1.685 0.455 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.566 1.437 0.233 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.968 2.942 0.970 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.707 3.624 3.198 1.00 0.27 N ATOM 1455 CA PRO A 97 -16.000 4.082 3.716 1.00 0.33 C ATOM 1456 C PRO A 97 -16.927 2.954 4.183 1.00 0.35 C ATOM 1457 O PRO A 97 -17.794 2.498 3.432 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.600 4.786 2.503 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.074 4.009 1.357 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.669 3.667 1.729 1.00 0.28 C ATOM 0 HA PRO A 97 -15.878 4.700 4.605 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.690 4.774 2.530 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.294 5.831 2.454 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.666 3.110 1.186 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.107 4.593 0.437 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.363 2.710 1.307 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.964 4.415 1.367 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.741 2.506 5.416 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.653 1.538 6.014 1.00 0.39 C ATOM 1470 C GLY A 98 -17.397 0.109 5.570 1.00 0.38 C ATOM 1471 O GLY A 98 -17.211 -0.784 6.402 1.00 0.42 O ATOM 0 H GLY A 98 -15.972 2.794 6.020 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.568 1.593 7.099 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.677 1.811 5.760 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.409 -0.104 4.259 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.148 -1.417 3.670 1.00 0.34 C ATOM 1477 C ILE A 99 -15.791 -1.962 4.087 1.00 0.37 C ATOM 1478 O ILE A 99 -15.595 -3.174 4.171 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.177 -1.358 2.131 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.758 0.034 1.659 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.549 -1.729 1.599 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.976 0.039 0.371 1.00 0.29 C ATOM 0 H ILE A 99 -17.600 0.626 3.573 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.938 -2.073 4.036 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.468 -2.086 1.737 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.651 0.646 1.532 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.157 0.504 2.438 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.543 -1.680 0.510 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.800 -2.742 1.915 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.291 -1.033 1.989 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.718 1.064 0.106 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.064 -0.544 0.497 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.580 -0.400 -0.423 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.854 -1.062 4.328 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.521 -1.462 4.686 1.00 0.28 C ATOM 1496 C GLY A 100 -13.177 -1.044 6.094 1.00 0.56 C ATOM 1497 O GLY A 100 -13.661 0.019 6.536 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.454 -1.791 6.779 1.00 1.31 O ATOM 0 H GLY A 100 -14.999 -0.054 4.280 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.428 -2.544 4.594 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.808 -1.020 3.990 1.00 0.28 H new