USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 610 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 69 SER OG : rot -87:sc= 0.953 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.0399 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= -0.592 USER MOD Set 2.2: A 16 GLN :FLIP amide:sc= 0.223 F(o=-1.3,f=-0.37) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.017) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.996! K(o=-1!,f=-2.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -106:sc= 0.731 USER MOD Single : A 37 SER OG : rot -99:sc= 0.0938 USER MOD Single : A 38 THR OG1 : rot 180:sc= -3.01! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl -127:sc= -2.87 (180deg=-4.1!) USER MOD Single : A 47 MET CE :methyl -177:sc= 0 (180deg=-0.0387) USER MOD Single : A 50 GLN : amide:sc= -8.32! C(o=-8.3!,f=-21!) USER MOD Single : A 51 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.83) USER MOD Single : A 53 THR OG1 : rot -140:sc= -2.13 USER MOD Single : A 58 GLN :FLIP amide:sc= -3.28! C(o=-5.4!,f=-3.3!) USER MOD Single : A 60 MET CE :methyl -166:sc= -0.193 (180deg=-0.621) USER MOD Single : A 80 MET CE :methyl -144:sc= -0.733 (180deg=-3.13!) USER MOD Single : A 81 MET CE :methyl 148:sc= -6.82! (180deg=-9.41!) USER MOD Single : A 84 CYS SG : rot 150:sc= -2.31! USER MOD Single : A 85 MET CE :methyl -132:sc= -0.507 (180deg=-2.59) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.308 -3.952 8.832 1.00 1.29 N ATOM 64 CA TYR A 5 77.482 -3.621 7.634 1.00 1.15 C ATOM 65 C TYR A 5 78.072 -2.416 6.898 1.00 1.04 C ATOM 66 O TYR A 5 78.030 -2.336 5.686 1.00 1.02 O ATOM 67 CB TYR A 5 76.097 -3.287 8.189 1.00 1.16 C ATOM 68 CG TYR A 5 75.327 -4.564 8.424 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.474 -5.259 9.629 1.00 1.97 C ATOM 70 CD2 TYR A 5 74.465 -5.052 7.435 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.759 -6.443 9.847 1.00 2.21 C ATOM 72 CE2 TYR A 5 73.749 -6.237 7.652 1.00 2.12 C ATOM 73 CZ TYR A 5 73.896 -6.932 8.859 1.00 1.97 C ATOM 74 OH TYR A 5 73.191 -8.099 9.073 1.00 2.28 O ATOM 0 HA TYR A 5 77.447 -4.442 6.917 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.192 -2.730 9.121 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.558 -2.648 7.490 1.00 1.16 H new ATOM 0 HD1 TYR A 5 76.139 -4.882 10.392 1.00 1.97 H new ATOM 0 HD2 TYR A 5 74.352 -4.515 6.505 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.873 -6.979 10.778 1.00 2.21 H new ATOM 0 HE2 TYR A 5 73.084 -6.614 6.889 1.00 2.12 H new ATOM 0 HH TYR A 5 72.638 -8.296 8.288 1.00 2.28 H new ATOM 84 N LYS A 6 78.620 -1.477 7.619 1.00 1.08 N ATOM 85 CA LYS A 6 79.210 -0.279 6.957 1.00 1.15 C ATOM 86 C LYS A 6 80.219 -0.711 5.892 1.00 1.34 C ATOM 87 O LYS A 6 80.486 0.006 4.947 1.00 1.48 O ATOM 88 CB LYS A 6 79.909 0.489 8.080 1.00 1.28 C ATOM 89 CG LYS A 6 79.266 1.868 8.235 1.00 1.93 C ATOM 90 CD LYS A 6 80.298 2.952 7.916 1.00 2.17 C ATOM 91 CE LYS A 6 80.188 3.347 6.442 1.00 3.13 C ATOM 92 NZ LYS A 6 80.718 4.737 6.374 1.00 3.45 N ATOM 0 H LYS A 6 78.685 -1.487 8.637 1.00 1.08 H new ATOM 0 HA LYS A 6 78.458 0.330 6.455 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.834 -0.066 9.015 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.971 0.594 7.856 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.410 1.959 7.567 1.00 1.93 H new ATOM 0 HG3 LYS A 6 78.892 1.995 9.251 1.00 1.93 H new ATOM 0 HD2 LYS A 6 80.133 3.823 8.550 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.302 2.587 8.131 1.00 2.17 H new ATOM 0 HE2 LYS A 6 80.765 2.673 5.809 1.00 3.13 H new ATOM 0 HE3 LYS A 6 79.155 3.301 6.097 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 80.675 5.077 5.392 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 80.145 5.357 6.981 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.705 4.749 6.701 1.00 3.45 H new ATOM 106 N ALA A 7 80.784 -1.879 6.037 1.00 1.45 N ATOM 107 CA ALA A 7 81.777 -2.359 5.033 1.00 1.74 C ATOM 108 C ALA A 7 81.066 -2.769 3.740 1.00 1.74 C ATOM 109 O ALA A 7 81.450 -2.373 2.657 1.00 1.92 O ATOM 110 CB ALA A 7 82.446 -3.568 5.686 1.00 1.95 C ATOM 0 H ALA A 7 80.601 -2.522 6.807 1.00 1.45 H new ATOM 0 HA ALA A 7 82.500 -1.589 4.765 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.193 -3.981 5.008 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.929 -3.260 6.614 1.00 1.95 H new ATOM 0 HB3 ALA A 7 81.694 -4.327 5.903 1.00 1.95 H new ATOM 116 N ALA A 8 80.033 -3.559 3.842 1.00 1.60 N ATOM 117 CA ALA A 8 79.301 -3.989 2.617 1.00 1.68 C ATOM 118 C ALA A 8 78.931 -2.766 1.775 1.00 1.49 C ATOM 119 O ALA A 8 78.938 -2.807 0.561 1.00 1.62 O ATOM 120 CB ALA A 8 78.042 -4.688 3.130 1.00 1.71 C ATOM 0 H ALA A 8 79.664 -3.925 4.720 1.00 1.60 H new ATOM 0 HA ALA A 8 79.899 -4.645 1.985 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.448 -5.035 2.284 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.325 -5.540 3.748 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.454 -3.988 3.724 1.00 1.71 H new ATOM 126 N VAL A 9 78.610 -1.675 2.415 1.00 1.25 N ATOM 127 CA VAL A 9 78.240 -0.445 1.657 1.00 1.20 C ATOM 128 C VAL A 9 79.436 0.053 0.841 1.00 1.40 C ATOM 129 O VAL A 9 79.365 0.186 -0.365 1.00 1.41 O ATOM 130 CB VAL A 9 77.858 0.577 2.727 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.565 1.923 2.065 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.611 0.094 3.472 1.00 1.52 C ATOM 0 H VAL A 9 78.588 -1.582 3.430 1.00 1.25 H new ATOM 0 HA VAL A 9 77.427 -0.622 0.952 1.00 1.20 H new ATOM 0 HB VAL A 9 78.682 0.690 3.432 1.00 1.13 H new ATOM 0 HG11 VAL A 9 77.292 2.652 2.828 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.452 2.268 1.534 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.741 1.810 1.360 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.338 0.823 4.235 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.787 -0.019 2.767 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.819 -0.866 3.945 1.00 1.52 H new ATOM 142 N GLU A 10 80.535 0.329 1.488 1.00 1.64 N ATOM 143 CA GLU A 10 81.734 0.819 0.747 1.00 1.94 C ATOM 144 C GLU A 10 82.239 -0.260 -0.214 1.00 1.97 C ATOM 145 O GLU A 10 82.710 0.030 -1.295 1.00 2.19 O ATOM 146 CB GLU A 10 82.778 1.107 1.827 1.00 2.23 C ATOM 147 CG GLU A 10 83.686 2.250 1.369 1.00 2.75 C ATOM 148 CD GLU A 10 84.958 1.674 0.743 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.754 1.112 1.478 1.00 3.35 O ATOM 150 OE2 GLU A 10 85.114 1.803 -0.460 1.00 3.61 O ATOM 0 H GLU A 10 80.656 0.237 2.497 1.00 1.64 H new ATOM 0 HA GLU A 10 81.516 1.702 0.146 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.285 1.373 2.762 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.371 0.213 2.022 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.163 2.876 0.645 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.941 2.887 2.216 1.00 2.75 H new ATOM 157 N GLN A 11 82.146 -1.502 0.174 1.00 1.87 N ATOM 158 CA GLN A 11 82.623 -2.597 -0.719 1.00 2.00 C ATOM 159 C GLN A 11 82.020 -2.439 -2.116 1.00 1.46 C ATOM 160 O GLN A 11 82.630 -2.786 -3.108 1.00 1.69 O ATOM 161 CB GLN A 11 82.129 -3.886 -0.062 1.00 2.54 C ATOM 162 CG GLN A 11 83.327 -4.764 0.299 1.00 3.27 C ATOM 163 CD GLN A 11 83.740 -4.494 1.748 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.790 -5.400 2.557 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.042 -3.278 2.112 1.00 3.95 N ATOM 0 H GLN A 11 81.761 -1.806 1.068 1.00 1.87 H new ATOM 0 HA GLN A 11 83.706 -2.591 -0.839 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.552 -3.653 0.833 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.464 -4.421 -0.740 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.071 -5.816 0.173 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.160 -4.555 -0.373 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.000 -2.517 1.434 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.320 -3.088 3.075 1.00 3.95 H new ATOM 174 N LEU A 12 80.828 -1.913 -2.203 1.00 1.14 N ATOM 175 CA LEU A 12 80.191 -1.729 -3.539 1.00 1.23 C ATOM 176 C LEU A 12 81.128 -0.946 -4.463 1.00 1.75 C ATOM 177 O LEU A 12 81.568 0.139 -4.140 1.00 2.52 O ATOM 178 CB LEU A 12 78.917 -0.928 -3.264 1.00 1.10 C ATOM 179 CG LEU A 12 77.920 -1.794 -2.493 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.929 -0.894 -1.753 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.159 -2.690 -3.472 1.00 1.62 C ATOM 0 H LEU A 12 80.269 -1.603 -1.408 1.00 1.14 H new ATOM 0 HA LEU A 12 79.976 -2.678 -4.030 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.156 -0.033 -2.690 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.475 -0.596 -4.203 1.00 1.10 H new ATOM 0 HG LEU A 12 78.457 -2.413 -1.774 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.218 -1.511 -1.203 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.469 -0.254 -1.056 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.392 -0.275 -2.472 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.448 -3.308 -2.923 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.622 -2.070 -4.190 1.00 1.62 H new ATOM 0 HD23 LEU A 12 77.864 -3.331 -4.001 1.00 1.62 H new ATOM 193 N THR A 13 81.436 -1.486 -5.611 1.00 1.74 N ATOM 194 CA THR A 13 82.345 -0.766 -6.550 1.00 2.37 C ATOM 195 C THR A 13 81.813 0.643 -6.825 1.00 2.28 C ATOM 196 O THR A 13 80.621 0.875 -6.839 1.00 1.84 O ATOM 197 CB THR A 13 82.337 -1.600 -7.832 1.00 2.87 C ATOM 198 OG1 THR A 13 81.069 -2.222 -7.985 1.00 2.80 O ATOM 199 CG2 THR A 13 83.427 -2.670 -7.756 1.00 3.47 C ATOM 0 H THR A 13 81.099 -2.391 -5.939 1.00 1.74 H new ATOM 0 HA THR A 13 83.350 -0.654 -6.144 1.00 2.37 H new ATOM 0 HB THR A 13 82.528 -0.951 -8.687 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.063 -2.755 -8.807 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.419 -3.263 -8.671 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.400 -2.191 -7.642 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.240 -3.320 -6.901 1.00 3.47 H new ATOM 207 N GLU A 14 82.690 1.585 -7.047 1.00 2.79 N ATOM 208 CA GLU A 14 82.236 2.978 -7.323 1.00 2.85 C ATOM 209 C GLU A 14 81.269 2.993 -8.511 1.00 2.54 C ATOM 210 O GLU A 14 80.310 3.739 -8.533 1.00 2.21 O ATOM 211 CB GLU A 14 83.512 3.749 -7.662 1.00 3.57 C ATOM 212 CG GLU A 14 83.750 4.831 -6.607 1.00 3.91 C ATOM 213 CD GLU A 14 82.643 5.885 -6.695 1.00 4.24 C ATOM 214 OE1 GLU A 14 81.538 5.524 -7.064 1.00 4.48 O ATOM 215 OE2 GLU A 14 82.921 7.033 -6.392 1.00 4.66 O ATOM 0 H GLU A 14 83.701 1.450 -7.049 1.00 2.79 H new ATOM 0 HA GLU A 14 81.707 3.416 -6.477 1.00 2.85 H new ATOM 0 HB2 GLU A 14 84.362 3.068 -7.698 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.424 4.202 -8.650 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.765 4.386 -5.612 1.00 3.91 H new ATOM 0 HG3 GLU A 14 84.723 5.297 -6.762 1.00 3.91 H new ATOM 222 N GLU A 15 81.514 2.175 -9.499 1.00 2.73 N ATOM 223 CA GLU A 15 80.610 2.143 -10.684 1.00 2.59 C ATOM 224 C GLU A 15 79.264 1.517 -10.307 1.00 2.19 C ATOM 225 O GLU A 15 78.263 1.735 -10.958 1.00 2.08 O ATOM 226 CB GLU A 15 81.333 1.275 -11.714 1.00 3.01 C ATOM 227 CG GLU A 15 81.716 -0.064 -11.080 1.00 3.67 C ATOM 228 CD GLU A 15 81.569 -1.180 -12.115 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.557 -1.202 -12.796 1.00 4.51 O ATOM 230 OE2 GLU A 15 82.472 -1.996 -12.208 1.00 4.98 O ATOM 0 H GLU A 15 82.301 1.528 -9.536 1.00 2.73 H new ATOM 0 HA GLU A 15 80.400 3.141 -11.068 1.00 2.59 H new ATOM 0 HB2 GLU A 15 80.691 1.109 -12.579 1.00 3.01 H new ATOM 0 HB3 GLU A 15 82.226 1.787 -12.073 1.00 3.01 H new ATOM 0 HG2 GLU A 15 82.742 -0.025 -10.715 1.00 3.67 H new ATOM 0 HG3 GLU A 15 81.079 -0.266 -10.219 1.00 3.67 H new ATOM 237 N GLN A 16 79.235 0.738 -9.261 1.00 2.04 N ATOM 238 CA GLN A 16 77.956 0.096 -8.844 1.00 1.73 C ATOM 239 C GLN A 16 77.029 1.133 -8.201 1.00 1.35 C ATOM 240 O GLN A 16 76.034 1.529 -8.774 1.00 1.17 O ATOM 241 CB GLN A 16 78.362 -0.968 -7.824 1.00 1.74 C ATOM 242 CG GLN A 16 77.128 -1.428 -7.044 1.00 2.16 C ATOM 243 CD GLN A 16 77.069 -2.957 -7.038 1.00 2.30 C ATOM 244 OE1 GLN A 16 78.180 -3.641 -7.015 1.00 3.06 O flip ATOM 245 NE2 GLN A 16 76.000 -3.535 -7.055 1.00 2.19 N flip ATOM 0 H GLN A 16 80.042 0.518 -8.677 1.00 2.04 H new ATOM 0 HA GLN A 16 77.414 -0.334 -9.687 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.821 -1.816 -8.331 1.00 1.74 H new ATOM 0 HB3 GLN A 16 79.108 -0.564 -7.139 1.00 1.74 H new ATOM 0 HG2 GLN A 16 77.169 -1.051 -6.022 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.225 -1.020 -7.498 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.131 -3.000 -7.073 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.971 -4.555 -7.051 1.00 2.19 H new ATOM 254 N LYS A 17 77.350 1.574 -7.017 1.00 1.41 N ATOM 255 CA LYS A 17 76.489 2.583 -6.338 1.00 1.21 C ATOM 256 C LYS A 17 76.191 3.748 -7.285 1.00 1.08 C ATOM 257 O LYS A 17 75.150 4.370 -7.212 1.00 0.97 O ATOM 258 CB LYS A 17 77.310 3.060 -5.140 1.00 1.52 C ATOM 259 CG LYS A 17 78.677 3.549 -5.621 1.00 2.28 C ATOM 260 CD LYS A 17 79.738 3.214 -4.570 1.00 2.64 C ATOM 261 CE LYS A 17 80.481 4.490 -4.169 1.00 2.74 C ATOM 262 NZ LYS A 17 80.251 4.625 -2.703 1.00 2.91 N ATOM 0 H LYS A 17 78.172 1.279 -6.489 1.00 1.41 H new ATOM 0 HA LYS A 17 75.527 2.169 -6.034 1.00 1.21 H new ATOM 0 HB2 LYS A 17 76.786 3.864 -4.623 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.434 2.248 -4.424 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.930 3.078 -6.571 1.00 2.28 H new ATOM 0 HG3 LYS A 17 78.650 4.625 -5.795 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.269 2.764 -3.695 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.440 2.481 -4.968 1.00 2.64 H new ATOM 0 HE2 LYS A 17 81.544 4.416 -4.397 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.099 5.356 -4.710 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.731 5.479 -2.354 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.231 4.701 -2.517 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.631 3.790 -2.214 1.00 2.91 H new ATOM 276 N ASN A 18 77.096 4.048 -8.177 1.00 1.19 N ATOM 277 CA ASN A 18 76.861 5.170 -9.129 1.00 1.13 C ATOM 278 C ASN A 18 75.604 4.896 -9.957 1.00 0.92 C ATOM 279 O ASN A 18 74.819 5.785 -10.228 1.00 0.77 O ATOM 280 CB ASN A 18 78.101 5.197 -10.025 1.00 1.38 C ATOM 281 CG ASN A 18 78.988 6.382 -9.633 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.677 7.516 -9.939 1.00 1.98 O ATOM 283 ND2 ASN A 18 80.087 6.164 -8.965 1.00 2.51 N ATOM 0 H ASN A 18 77.987 3.565 -8.287 1.00 1.19 H new ATOM 0 HA ASN A 18 76.708 6.122 -8.621 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.656 4.264 -9.924 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.805 5.280 -11.071 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.686 6.946 -8.699 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.347 5.212 -8.708 1.00 2.51 H new ATOM 290 N GLU A 19 75.401 3.671 -10.356 1.00 1.02 N ATOM 291 CA GLU A 19 74.191 3.339 -11.159 1.00 0.98 C ATOM 292 C GLU A 19 72.979 3.189 -10.234 1.00 0.83 C ATOM 293 O GLU A 19 71.845 3.264 -10.663 1.00 0.82 O ATOM 294 CB GLU A 19 74.517 2.010 -11.842 1.00 1.25 C ATOM 295 CG GLU A 19 74.796 2.254 -13.326 1.00 1.54 C ATOM 296 CD GLU A 19 73.499 2.101 -14.123 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.107 0.971 -14.367 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.919 3.115 -14.474 1.00 2.60 O ATOM 0 H GLU A 19 76.021 2.885 -10.161 1.00 1.02 H new ATOM 0 HA GLU A 19 73.947 4.115 -11.885 1.00 0.98 H new ATOM 0 HB2 GLU A 19 75.384 1.549 -11.369 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.684 1.316 -11.727 1.00 1.25 H new ATOM 0 HG2 GLU A 19 75.208 3.253 -13.470 1.00 1.54 H new ATOM 0 HG3 GLU A 19 75.543 1.547 -13.687 1.00 1.54 H new ATOM 305 N PHE A 20 73.214 2.981 -8.967 1.00 0.83 N ATOM 306 CA PHE A 20 72.078 2.829 -8.012 1.00 0.78 C ATOM 307 C PHE A 20 71.558 4.206 -7.592 1.00 0.69 C ATOM 308 O PHE A 20 70.411 4.360 -7.221 1.00 0.74 O ATOM 309 CB PHE A 20 72.668 2.093 -6.809 1.00 0.94 C ATOM 310 CG PHE A 20 72.757 0.617 -7.116 1.00 1.20 C ATOM 311 CD1 PHE A 20 73.495 0.175 -8.220 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.102 -0.308 -6.294 1.00 1.96 C ATOM 313 CE1 PHE A 20 73.577 -1.193 -8.502 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.184 -1.676 -6.577 1.00 2.88 C ATOM 315 CZ PHE A 20 72.923 -2.120 -7.681 1.00 3.19 C ATOM 0 H PHE A 20 74.143 2.910 -8.551 1.00 0.83 H new ATOM 0 HA PHE A 20 71.239 2.289 -8.450 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.657 2.487 -6.577 1.00 0.94 H new ATOM 0 HB3 PHE A 20 72.046 2.255 -5.929 1.00 0.94 H new ATOM 0 HD1 PHE A 20 74.001 0.889 -8.853 1.00 2.07 H new ATOM 0 HD2 PHE A 20 71.534 0.034 -5.442 1.00 1.96 H new ATOM 0 HE1 PHE A 20 74.146 -1.535 -9.354 1.00 2.93 H new ATOM 0 HE2 PHE A 20 71.677 -2.390 -5.944 1.00 2.88 H new ATOM 0 HZ PHE A 20 72.988 -3.176 -7.899 1.00 3.19 H new ATOM 325 N LYS A 21 72.392 5.208 -7.649 1.00 0.73 N ATOM 326 CA LYS A 21 71.943 6.574 -7.255 1.00 0.83 C ATOM 327 C LYS A 21 70.832 7.050 -8.193 1.00 0.81 C ATOM 328 O LYS A 21 69.835 7.596 -7.765 1.00 0.97 O ATOM 329 CB LYS A 21 73.186 7.454 -7.400 1.00 1.00 C ATOM 330 CG LYS A 21 72.886 8.857 -6.868 1.00 1.37 C ATOM 331 CD LYS A 21 73.560 9.898 -7.765 1.00 1.81 C ATOM 332 CE LYS A 21 72.950 11.275 -7.496 1.00 2.52 C ATOM 333 NZ LYS A 21 72.847 11.919 -8.836 1.00 3.32 N ATOM 0 H LYS A 21 73.364 5.140 -7.951 1.00 0.73 H new ATOM 0 HA LYS A 21 71.540 6.605 -6.243 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.020 7.016 -6.851 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.486 7.507 -8.446 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.809 9.025 -6.843 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.248 8.954 -5.844 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.633 9.920 -7.572 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.430 9.629 -8.813 1.00 1.81 H new ATOM 0 HE2 LYS A 21 71.972 11.188 -7.024 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.577 11.860 -6.824 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.437 12.869 -8.734 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.794 11.995 -9.259 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.238 11.343 -9.452 1.00 3.32 H new ATOM 347 N ALA A 22 70.997 6.847 -9.470 1.00 0.78 N ATOM 348 CA ALA A 22 69.952 7.288 -10.439 1.00 0.87 C ATOM 349 C ALA A 22 68.585 6.710 -10.055 1.00 0.81 C ATOM 350 O ALA A 22 67.583 7.396 -10.079 1.00 0.83 O ATOM 351 CB ALA A 22 70.407 6.732 -11.790 1.00 0.97 C ATOM 0 H ALA A 22 71.811 6.394 -9.886 1.00 0.78 H new ATOM 0 HA ALA A 22 69.841 8.372 -10.457 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.689 7.014 -12.560 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.386 7.140 -12.040 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.471 5.645 -11.733 1.00 0.97 H new ATOM 357 N ALA A 23 68.537 5.455 -9.703 1.00 0.80 N ATOM 358 CA ALA A 23 67.235 4.833 -9.321 1.00 0.81 C ATOM 359 C ALA A 23 66.700 5.469 -8.036 1.00 0.74 C ATOM 360 O ALA A 23 65.531 5.778 -7.924 1.00 0.77 O ATOM 361 CB ALA A 23 67.553 3.355 -9.098 1.00 0.89 C ATOM 0 H ALA A 23 69.343 4.831 -9.663 1.00 0.80 H new ATOM 0 HA ALA A 23 66.470 4.974 -10.085 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.644 2.826 -8.813 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.949 2.925 -10.018 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.293 3.258 -8.304 1.00 0.89 H new ATOM 367 N PHE A 24 67.547 5.665 -7.063 1.00 0.71 N ATOM 368 CA PHE A 24 67.085 6.279 -5.788 1.00 0.72 C ATOM 369 C PHE A 24 66.247 7.529 -6.077 1.00 0.71 C ATOM 370 O PHE A 24 65.225 7.759 -5.461 1.00 0.73 O ATOM 371 CB PHE A 24 68.367 6.652 -5.043 1.00 0.82 C ATOM 372 CG PHE A 24 68.037 7.594 -3.911 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.874 8.961 -4.164 1.00 1.81 C ATOM 374 CD2 PHE A 24 67.892 7.101 -2.610 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.566 9.835 -3.116 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.584 7.975 -1.561 1.00 1.88 C ATOM 377 CZ PHE A 24 67.421 9.342 -1.814 1.00 1.85 C ATOM 0 H PHE A 24 68.538 5.426 -7.096 1.00 0.71 H new ATOM 0 HA PHE A 24 66.457 5.604 -5.206 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.848 5.755 -4.654 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.074 7.122 -5.727 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.986 9.341 -5.169 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.018 6.046 -2.415 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.440 10.890 -3.311 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.472 7.595 -0.556 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.183 10.016 -1.005 1.00 1.85 H new ATOM 387 N ASP A 25 66.674 8.337 -7.007 1.00 0.81 N ATOM 388 CA ASP A 25 65.905 9.572 -7.332 1.00 0.97 C ATOM 389 C ASP A 25 64.589 9.215 -8.031 1.00 1.04 C ATOM 390 O ASP A 25 63.735 10.057 -8.232 1.00 1.23 O ATOM 391 CB ASP A 25 66.812 10.364 -8.275 1.00 1.18 C ATOM 392 CG ASP A 25 67.190 11.695 -7.623 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.291 11.728 -6.408 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.373 12.657 -8.350 1.00 1.98 O ATOM 0 H ASP A 25 67.522 8.196 -7.556 1.00 0.81 H new ATOM 0 HA ASP A 25 65.644 10.140 -6.439 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.710 9.789 -8.500 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.302 10.543 -9.222 1.00 1.18 H new ATOM 399 N ILE A 26 64.418 7.977 -8.408 1.00 0.99 N ATOM 400 CA ILE A 26 63.159 7.578 -9.099 1.00 1.18 C ATOM 401 C ILE A 26 62.067 7.222 -8.085 1.00 1.09 C ATOM 402 O ILE A 26 60.890 7.329 -8.368 1.00 1.23 O ATOM 403 CB ILE A 26 63.540 6.357 -9.927 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.599 6.766 -10.958 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.294 5.824 -10.637 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.643 5.747 -12.097 1.00 1.61 C ATOM 0 H ILE A 26 65.094 7.226 -8.268 1.00 0.99 H new ATOM 0 HA ILE A 26 62.757 8.385 -9.712 1.00 1.18 H new ATOM 0 HB ILE A 26 63.946 5.576 -9.284 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.370 7.756 -11.353 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.577 6.832 -10.480 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.560 4.950 -11.231 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.545 5.545 -9.896 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.889 6.597 -11.290 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.398 6.046 -12.824 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.894 4.765 -11.697 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.669 5.703 -12.583 1.00 1.61 H new ATOM 418 N PHE A 27 62.439 6.796 -6.907 1.00 0.94 N ATOM 419 CA PHE A 27 61.411 6.434 -5.890 1.00 0.95 C ATOM 420 C PHE A 27 61.022 7.663 -5.060 1.00 0.79 C ATOM 421 O PHE A 27 59.926 7.751 -4.542 1.00 0.87 O ATOM 422 CB PHE A 27 62.082 5.385 -5.004 1.00 1.05 C ATOM 423 CG PHE A 27 62.764 4.350 -5.869 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.018 3.315 -6.446 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.144 4.427 -6.090 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.654 2.356 -7.245 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.779 3.467 -6.888 1.00 2.24 C ATOM 428 CZ PHE A 27 64.034 2.432 -7.465 1.00 1.91 C ATOM 0 H PHE A 27 63.407 6.684 -6.606 1.00 0.94 H new ATOM 0 HA PHE A 27 60.496 6.060 -6.349 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.810 5.861 -4.347 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.340 4.907 -4.364 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.953 3.256 -6.275 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.719 5.226 -5.646 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.079 1.558 -7.691 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.844 3.525 -7.058 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.524 1.692 -8.080 1.00 1.91 H new ATOM 438 N VAL A 28 61.912 8.608 -4.926 1.00 0.76 N ATOM 439 CA VAL A 28 61.595 9.823 -4.125 1.00 0.78 C ATOM 440 C VAL A 28 60.651 10.748 -4.895 1.00 0.97 C ATOM 441 O VAL A 28 60.262 11.792 -4.413 1.00 1.39 O ATOM 442 CB VAL A 28 62.943 10.504 -3.905 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.889 9.535 -3.197 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.539 10.906 -5.256 1.00 1.34 C ATOM 0 H VAL A 28 62.845 8.591 -5.337 1.00 0.76 H new ATOM 0 HA VAL A 28 61.095 9.577 -3.188 1.00 0.78 H new ATOM 0 HB VAL A 28 62.807 11.394 -3.291 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.853 10.018 -3.038 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.464 9.249 -2.235 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.026 8.646 -3.812 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.502 11.392 -5.099 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.678 10.017 -5.871 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.863 11.595 -5.761 1.00 1.34 H new ATOM 454 N LEU A 29 60.279 10.375 -6.089 1.00 1.11 N ATOM 455 CA LEU A 29 59.360 11.242 -6.879 1.00 1.39 C ATOM 456 C LEU A 29 58.082 11.517 -6.085 1.00 1.56 C ATOM 457 O LEU A 29 57.088 10.833 -6.230 1.00 1.98 O ATOM 458 CB LEU A 29 59.048 10.442 -8.143 1.00 1.45 C ATOM 459 CG LEU A 29 59.607 11.179 -9.361 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.965 10.585 -9.742 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.639 11.027 -10.534 1.00 2.41 C ATOM 0 H LEU A 29 60.570 9.513 -6.549 1.00 1.11 H new ATOM 0 HA LEU A 29 59.803 12.211 -7.111 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.486 9.446 -8.074 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.971 10.310 -8.247 1.00 1.45 H new ATOM 0 HG LEU A 29 59.728 12.235 -9.121 1.00 1.71 H new ATOM 0 HD11 LEU A 29 61.362 11.111 -10.610 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.656 10.691 -8.906 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.846 9.528 -9.982 1.00 2.28 H new ATOM 0 HD21 LEU A 29 59.036 11.552 -11.403 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.519 9.970 -10.772 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.672 11.451 -10.265 1.00 2.41 H new ATOM 473 N GLY A 30 58.100 12.516 -5.247 1.00 1.92 N ATOM 474 CA GLY A 30 56.888 12.838 -4.442 1.00 2.16 C ATOM 475 C GLY A 30 57.269 12.970 -2.965 1.00 1.95 C ATOM 476 O GLY A 30 56.527 13.513 -2.171 1.00 2.01 O ATOM 0 H GLY A 30 58.903 13.124 -5.085 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.441 13.767 -4.796 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.139 12.056 -4.566 1.00 2.16 H new ATOM 480 N ALA A 31 58.418 12.479 -2.587 1.00 1.94 N ATOM 481 CA ALA A 31 58.837 12.580 -1.159 1.00 1.87 C ATOM 482 C ALA A 31 58.815 14.043 -0.704 1.00 2.03 C ATOM 483 O ALA A 31 58.257 14.898 -1.361 1.00 2.28 O ATOM 484 CB ALA A 31 60.262 12.028 -1.124 1.00 1.50 C ATOM 0 H ALA A 31 59.084 12.013 -3.204 1.00 1.94 H new ATOM 0 HA ALA A 31 58.172 12.031 -0.493 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.643 12.068 -0.103 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.260 10.994 -1.470 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.900 12.627 -1.773 1.00 1.50 H new ATOM 490 N GLU A 32 59.417 14.336 0.417 1.00 2.22 N ATOM 491 CA GLU A 32 59.428 15.743 0.911 1.00 2.52 C ATOM 492 C GLU A 32 60.716 16.446 0.473 1.00 2.19 C ATOM 493 O GLU A 32 60.713 17.614 0.136 1.00 2.44 O ATOM 494 CB GLU A 32 59.368 15.632 2.435 1.00 3.02 C ATOM 495 CG GLU A 32 57.996 15.100 2.854 1.00 3.65 C ATOM 496 CD GLU A 32 56.976 16.241 2.832 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.060 17.101 3.695 1.00 4.34 O ATOM 498 OE2 GLU A 32 56.129 16.236 1.956 1.00 4.40 O ATOM 0 H GLU A 32 59.901 13.663 1.011 1.00 2.22 H new ATOM 0 HA GLU A 32 58.597 16.326 0.514 1.00 2.52 H new ATOM 0 HB2 GLU A 32 60.153 14.966 2.793 1.00 3.02 H new ATOM 0 HB3 GLU A 32 59.546 16.607 2.889 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.681 14.304 2.179 1.00 3.65 H new ATOM 0 HG3 GLU A 32 58.052 14.667 3.853 1.00 3.65 H new ATOM 505 N ASP A 33 61.816 15.745 0.475 1.00 1.88 N ATOM 506 CA ASP A 33 63.101 16.375 0.057 1.00 1.82 C ATOM 507 C ASP A 33 63.854 15.450 -0.904 1.00 1.49 C ATOM 508 O ASP A 33 64.965 15.730 -1.307 1.00 1.70 O ATOM 509 CB ASP A 33 63.891 16.563 1.352 1.00 2.02 C ATOM 510 CG ASP A 33 63.941 15.241 2.120 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.886 14.753 2.489 1.00 2.98 O ATOM 512 OD2 ASP A 33 65.033 14.740 2.327 1.00 2.79 O ATOM 0 H ASP A 33 61.881 14.764 0.748 1.00 1.88 H new ATOM 0 HA ASP A 33 62.948 17.319 -0.466 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.902 16.903 1.127 1.00 2.02 H new ATOM 0 HB3 ASP A 33 63.425 17.334 1.965 1.00 2.02 H new ATOM 517 N GLY A 34 63.255 14.352 -1.276 1.00 1.25 N ATOM 518 CA GLY A 34 63.936 13.413 -2.212 1.00 1.06 C ATOM 519 C GLY A 34 64.270 12.113 -1.479 1.00 0.97 C ATOM 520 O GLY A 34 65.320 11.532 -1.673 1.00 1.19 O ATOM 0 H GLY A 34 62.324 14.065 -0.973 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.293 13.206 -3.067 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.847 13.868 -2.601 1.00 1.06 H new ATOM 524 N CYS A 35 63.387 11.650 -0.639 1.00 0.83 N ATOM 525 CA CYS A 35 63.656 10.385 0.103 1.00 0.79 C ATOM 526 C CYS A 35 62.738 9.270 -0.403 1.00 0.72 C ATOM 527 O CYS A 35 61.723 9.524 -1.022 1.00 0.75 O ATOM 528 CB CYS A 35 63.350 10.713 1.564 1.00 0.83 C ATOM 529 SG CYS A 35 64.760 11.581 2.294 1.00 1.87 S ATOM 0 H CYS A 35 62.491 12.092 -0.434 1.00 0.83 H new ATOM 0 HA CYS A 35 64.680 10.036 -0.030 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.455 11.331 1.629 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.146 9.797 2.119 1.00 0.83 H new ATOM 0 HG CYS A 35 65.392 10.781 3.101 1.00 1.87 H new ATOM 535 N ILE A 36 63.082 8.037 -0.147 1.00 0.68 N ATOM 536 CA ILE A 36 62.222 6.911 -0.620 1.00 0.69 C ATOM 537 C ILE A 36 61.344 6.413 0.531 1.00 0.78 C ATOM 538 O ILE A 36 61.611 5.392 1.133 1.00 0.91 O ATOM 539 CB ILE A 36 63.177 5.799 -1.080 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.498 6.396 -1.587 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.519 5.013 -2.217 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.385 5.280 -2.141 1.00 0.76 C ATOM 0 H ILE A 36 63.918 7.760 0.367 1.00 0.68 H new ATOM 0 HA ILE A 36 61.564 7.222 -1.431 1.00 0.69 H new ATOM 0 HB ILE A 36 63.386 5.144 -0.234 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.301 7.136 -2.362 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.010 6.913 -0.776 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.191 4.222 -2.549 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.587 4.573 -1.863 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.310 5.684 -3.050 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.322 5.705 -2.501 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.593 4.556 -1.353 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.872 4.783 -2.965 1.00 0.76 H new ATOM 554 N SER A 37 60.298 7.127 0.841 1.00 0.79 N ATOM 555 CA SER A 37 59.401 6.701 1.954 1.00 0.91 C ATOM 556 C SER A 37 59.144 5.194 1.880 1.00 0.85 C ATOM 557 O SER A 37 59.140 4.607 0.816 1.00 0.92 O ATOM 558 CB SER A 37 58.103 7.477 1.737 1.00 1.09 C ATOM 559 OG SER A 37 58.059 7.954 0.398 1.00 1.94 O ATOM 0 H SER A 37 60.024 7.990 0.371 1.00 0.79 H new ATOM 0 HA SER A 37 59.836 6.901 2.933 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.245 6.835 1.935 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.044 8.312 2.435 1.00 1.09 H new ATOM 0 HG SER A 37 58.335 8.894 0.376 1.00 1.94 H new ATOM 565 N THR A 38 58.929 4.562 3.002 1.00 0.88 N ATOM 566 CA THR A 38 58.671 3.094 2.993 1.00 1.02 C ATOM 567 C THR A 38 57.490 2.772 2.071 1.00 1.13 C ATOM 568 O THR A 38 57.346 1.664 1.593 1.00 1.48 O ATOM 569 CB THR A 38 58.348 2.738 4.447 1.00 1.12 C ATOM 570 OG1 THR A 38 58.508 1.338 4.635 1.00 1.47 O ATOM 571 CG2 THR A 38 56.907 3.134 4.770 1.00 1.25 C ATOM 0 H THR A 38 58.921 4.999 3.924 1.00 0.88 H new ATOM 0 HA THR A 38 59.522 2.523 2.621 1.00 1.02 H new ATOM 0 HB THR A 38 59.025 3.277 5.110 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.303 1.107 5.565 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.683 2.878 5.806 1.00 1.25 H new ATOM 0 HG22 THR A 38 56.784 4.207 4.626 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.226 2.599 4.109 1.00 1.25 H new ATOM 579 N LYS A 39 56.647 3.735 1.816 1.00 1.09 N ATOM 580 CA LYS A 39 55.479 3.489 0.924 1.00 1.33 C ATOM 581 C LYS A 39 55.959 3.061 -0.465 1.00 1.20 C ATOM 582 O LYS A 39 55.414 2.160 -1.071 1.00 1.45 O ATOM 583 CB LYS A 39 54.749 4.831 0.846 1.00 1.57 C ATOM 584 CG LYS A 39 53.413 4.733 1.584 1.00 2.27 C ATOM 585 CD LYS A 39 52.298 5.296 0.700 1.00 2.86 C ATOM 586 CE LYS A 39 51.017 4.485 0.912 1.00 3.52 C ATOM 587 NZ LYS A 39 50.621 4.029 -0.449 1.00 4.37 N ATOM 0 H LYS A 39 56.717 4.682 2.187 1.00 1.09 H new ATOM 0 HA LYS A 39 54.833 2.695 1.299 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.363 5.616 1.287 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.581 5.105 -0.196 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.201 3.694 1.837 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.462 5.286 2.522 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.122 6.344 0.943 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.596 5.257 -0.348 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.191 3.639 1.577 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.236 5.093 1.368 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.749 3.465 -0.386 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.456 4.856 -1.058 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.381 3.447 -0.855 1.00 4.37 H new ATOM 601 N GLU A 40 56.976 3.702 -0.973 1.00 0.96 N ATOM 602 CA GLU A 40 57.491 3.334 -2.324 1.00 0.95 C ATOM 603 C GLU A 40 58.767 2.497 -2.195 1.00 0.84 C ATOM 604 O GLU A 40 59.727 2.697 -2.912 1.00 0.95 O ATOM 605 CB GLU A 40 57.788 4.668 -3.010 1.00 1.08 C ATOM 606 CG GLU A 40 56.472 5.377 -3.341 1.00 1.33 C ATOM 607 CD GLU A 40 56.765 6.692 -4.064 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.672 7.389 -3.639 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.078 6.980 -5.030 1.00 2.70 O ATOM 0 H GLU A 40 57.473 4.464 -0.512 1.00 0.96 H new ATOM 0 HA GLU A 40 56.777 2.735 -2.890 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.398 5.295 -2.360 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.362 4.500 -3.921 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.850 4.737 -3.967 1.00 1.33 H new ATOM 0 HG3 GLU A 40 55.911 5.570 -2.426 1.00 1.33 H new ATOM 616 N LEU A 41 58.783 1.558 -1.289 1.00 0.81 N ATOM 617 CA LEU A 41 59.994 0.705 -1.117 1.00 0.75 C ATOM 618 C LEU A 41 59.632 -0.767 -1.337 1.00 0.77 C ATOM 619 O LEU A 41 60.435 -1.551 -1.802 1.00 0.77 O ATOM 620 CB LEU A 41 60.450 0.942 0.325 1.00 0.82 C ATOM 621 CG LEU A 41 61.706 0.114 0.619 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.316 -1.348 0.837 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.679 0.210 -0.561 1.00 1.20 C ATOM 0 H LEU A 41 58.009 1.344 -0.660 1.00 0.81 H new ATOM 0 HA LEU A 41 60.780 0.950 -1.832 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.657 2.001 0.480 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.653 0.668 1.017 1.00 0.82 H new ATOM 0 HG LEU A 41 62.188 0.501 1.517 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.210 -1.936 1.046 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.629 -1.420 1.680 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.830 -1.733 -0.060 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.570 -0.380 -0.347 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.198 -0.173 -1.461 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.962 1.251 -0.715 1.00 1.20 H new ATOM 635 N GLY A 42 58.427 -1.144 -1.009 1.00 0.88 N ATOM 636 CA GLY A 42 58.011 -2.563 -1.206 1.00 1.02 C ATOM 637 C GLY A 42 57.791 -2.819 -2.696 1.00 0.99 C ATOM 638 O GLY A 42 58.521 -3.561 -3.322 1.00 1.11 O ATOM 0 H GLY A 42 57.713 -0.533 -0.614 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.776 -3.236 -0.818 1.00 1.02 H new ATOM 0 HA3 GLY A 42 57.096 -2.767 -0.651 1.00 1.02 H new ATOM 642 N LYS A 43 56.791 -2.206 -3.274 1.00 0.91 N ATOM 643 CA LYS A 43 56.537 -2.414 -4.728 1.00 1.00 C ATOM 644 C LYS A 43 57.814 -2.132 -5.518 1.00 0.84 C ATOM 645 O LYS A 43 57.976 -2.574 -6.639 1.00 0.89 O ATOM 646 CB LYS A 43 55.444 -1.407 -5.089 1.00 1.12 C ATOM 647 CG LYS A 43 54.258 -1.576 -4.137 1.00 1.32 C ATOM 648 CD LYS A 43 54.055 -0.289 -3.336 1.00 1.85 C ATOM 649 CE LYS A 43 52.682 0.303 -3.661 1.00 2.24 C ATOM 650 NZ LYS A 43 52.955 1.713 -4.055 1.00 2.80 N ATOM 0 H LYS A 43 56.143 -1.574 -2.804 1.00 0.91 H new ATOM 0 HA LYS A 43 56.234 -3.435 -4.959 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.835 -0.391 -5.023 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.121 -1.558 -6.119 1.00 1.12 H new ATOM 0 HG2 LYS A 43 53.356 -1.811 -4.702 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.437 -2.412 -3.461 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.130 -0.497 -2.269 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.839 0.429 -3.577 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.196 -0.246 -4.468 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.017 0.256 -2.798 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.060 2.186 -4.293 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.411 2.212 -3.265 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 53.585 1.726 -4.883 1.00 2.80 H new ATOM 664 N VAL A 44 58.728 -1.404 -4.936 1.00 0.75 N ATOM 665 CA VAL A 44 60.003 -1.097 -5.642 1.00 0.68 C ATOM 666 C VAL A 44 60.926 -2.314 -5.589 1.00 0.68 C ATOM 667 O VAL A 44 61.423 -2.777 -6.595 1.00 0.76 O ATOM 668 CB VAL A 44 60.608 0.076 -4.872 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.048 0.304 -5.333 1.00 1.10 C ATOM 670 CG2 VAL A 44 59.783 1.336 -5.136 1.00 1.70 C ATOM 0 H VAL A 44 58.646 -1.008 -4.000 1.00 0.75 H new ATOM 0 HA VAL A 44 59.854 -0.853 -6.694 1.00 0.68 H new ATOM 0 HB VAL A 44 60.601 -0.148 -3.805 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.478 1.141 -4.783 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.637 -0.594 -5.146 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.057 0.528 -6.400 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.213 2.174 -4.587 1.00 1.70 H new ATOM 0 HG22 VAL A 44 59.790 1.559 -6.203 1.00 1.70 H new ATOM 0 HG23 VAL A 44 58.757 1.175 -4.806 1.00 1.70 H new ATOM 680 N MET A 45 61.156 -2.842 -4.419 1.00 0.79 N ATOM 681 CA MET A 45 62.041 -4.034 -4.302 1.00 0.99 C ATOM 682 C MET A 45 61.635 -5.087 -5.334 1.00 1.03 C ATOM 683 O MET A 45 62.438 -5.890 -5.767 1.00 1.16 O ATOM 684 CB MET A 45 61.817 -4.558 -2.884 1.00 1.26 C ATOM 685 CG MET A 45 62.471 -3.606 -1.880 1.00 1.54 C ATOM 686 SD MET A 45 64.030 -4.317 -1.298 1.00 2.11 S ATOM 687 CE MET A 45 65.112 -3.503 -2.498 1.00 1.74 C ATOM 0 H MET A 45 60.770 -2.500 -3.539 1.00 0.79 H new ATOM 0 HA MET A 45 63.089 -3.794 -4.484 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.750 -4.642 -2.680 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.240 -5.557 -2.783 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.653 -2.638 -2.347 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.801 -3.433 -1.038 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.724 -4.251 -3.002 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.506 -2.974 -3.234 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.758 -2.793 -1.982 1.00 1.74 H new ATOM 697 N ARG A 46 60.391 -5.091 -5.732 1.00 1.05 N ATOM 698 CA ARG A 46 59.931 -6.093 -6.736 1.00 1.22 C ATOM 699 C ARG A 46 60.469 -5.738 -8.125 1.00 1.26 C ATOM 700 O ARG A 46 60.703 -6.601 -8.948 1.00 1.51 O ATOM 701 CB ARG A 46 58.403 -6.005 -6.713 1.00 1.28 C ATOM 702 CG ARG A 46 57.846 -7.014 -5.705 1.00 1.46 C ATOM 703 CD ARG A 46 56.398 -7.353 -6.069 1.00 1.98 C ATOM 704 NE ARG A 46 55.859 -8.072 -4.882 1.00 2.34 N ATOM 705 CZ ARG A 46 55.965 -9.371 -4.801 1.00 2.82 C ATOM 706 NH1 ARG A 46 56.763 -10.012 -5.610 1.00 3.26 N ATOM 707 NH2 ARG A 46 55.275 -10.028 -3.909 1.00 3.34 N ATOM 0 H ARG A 46 59.674 -4.444 -5.405 1.00 1.05 H new ATOM 0 HA ARG A 46 60.285 -7.098 -6.507 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.091 -4.996 -6.443 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.002 -6.208 -7.706 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.454 -7.919 -5.706 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.892 -6.601 -4.697 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.823 -6.451 -6.279 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.351 -7.976 -6.962 1.00 1.98 H new ATOM 0 HE ARG A 46 55.407 -7.550 -4.132 1.00 2.34 H new ATOM 0 HH11 ARG A 46 57.304 -9.498 -6.306 1.00 3.26 H new ATOM 0 HH12 ARG A 46 56.846 -11.027 -5.547 1.00 3.26 H new ATOM 0 HH21 ARG A 46 54.653 -9.527 -3.275 1.00 3.34 H new ATOM 0 HH22 ARG A 46 55.358 -11.043 -3.846 1.00 3.34 H new ATOM 721 N MET A 47 60.669 -4.475 -8.396 1.00 1.11 N ATOM 722 CA MET A 47 61.192 -4.078 -9.735 1.00 1.26 C ATOM 723 C MET A 47 62.719 -4.214 -9.766 1.00 1.19 C ATOM 724 O MET A 47 63.291 -4.685 -10.729 1.00 1.31 O ATOM 725 CB MET A 47 60.747 -2.616 -9.923 1.00 1.28 C ATOM 726 CG MET A 47 61.823 -1.652 -9.409 1.00 1.46 C ATOM 727 SD MET A 47 61.262 0.055 -9.636 1.00 1.99 S ATOM 728 CE MET A 47 62.797 0.705 -10.341 1.00 2.19 C ATOM 0 H MET A 47 60.494 -3.705 -7.751 1.00 1.11 H new ATOM 0 HA MET A 47 60.813 -4.710 -10.538 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.552 -2.423 -10.978 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.812 -2.444 -9.389 1.00 1.28 H new ATOM 0 HG2 MET A 47 62.024 -1.843 -8.355 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.758 -1.813 -9.946 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.693 1.776 -10.513 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.620 0.526 -9.649 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.004 0.204 -11.287 1.00 2.19 H new ATOM 738 N LEU A 48 63.379 -3.805 -8.717 1.00 1.09 N ATOM 739 CA LEU A 48 64.866 -3.913 -8.684 1.00 1.18 C ATOM 740 C LEU A 48 65.292 -5.382 -8.767 1.00 1.51 C ATOM 741 O LEU A 48 66.326 -5.707 -9.316 1.00 1.89 O ATOM 742 CB LEU A 48 65.274 -3.310 -7.341 1.00 1.18 C ATOM 743 CG LEU A 48 65.151 -1.786 -7.406 1.00 1.35 C ATOM 744 CD1 LEU A 48 64.437 -1.278 -6.151 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.547 -1.165 -7.485 1.00 1.70 C ATOM 0 H LEU A 48 62.954 -3.401 -7.882 1.00 1.09 H new ATOM 0 HA LEU A 48 65.338 -3.400 -9.522 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.640 -3.703 -6.546 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.299 -3.593 -7.100 1.00 1.18 H new ATOM 0 HG LEU A 48 64.578 -1.505 -8.289 1.00 1.35 H new ATOM 0 HD11 LEU A 48 64.349 -0.193 -6.197 1.00 2.05 H new ATOM 0 HD12 LEU A 48 63.443 -1.721 -6.094 1.00 2.05 H new ATOM 0 HD13 LEU A 48 65.010 -1.559 -5.267 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.460 -0.079 -7.531 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.121 -1.446 -6.602 1.00 1.70 H new ATOM 0 HD23 LEU A 48 67.056 -1.527 -8.378 1.00 1.70 H new ATOM 757 N GLY A 49 64.501 -6.272 -8.231 1.00 1.56 N ATOM 758 CA GLY A 49 64.863 -7.719 -8.286 1.00 1.97 C ATOM 759 C GLY A 49 64.838 -8.318 -6.876 1.00 1.69 C ATOM 760 O GLY A 49 65.515 -9.288 -6.595 1.00 1.87 O ATOM 0 H GLY A 49 63.622 -6.061 -7.758 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.164 -8.253 -8.930 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.854 -7.838 -8.723 1.00 1.97 H new ATOM 764 N GLN A 50 64.064 -7.756 -5.990 1.00 1.38 N ATOM 765 CA GLN A 50 63.997 -8.302 -4.602 1.00 1.26 C ATOM 766 C GLN A 50 62.573 -8.771 -4.290 1.00 1.19 C ATOM 767 O GLN A 50 61.648 -8.509 -5.033 1.00 1.25 O ATOM 768 CB GLN A 50 64.389 -7.135 -3.694 1.00 1.39 C ATOM 769 CG GLN A 50 65.881 -6.835 -3.856 1.00 1.69 C ATOM 770 CD GLN A 50 66.081 -5.841 -5.001 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.170 -5.578 -5.760 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.246 -5.273 -5.159 1.00 2.76 N ATOM 0 H GLN A 50 63.474 -6.942 -6.165 1.00 1.38 H new ATOM 0 HA GLN A 50 64.654 -9.161 -4.464 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.801 -6.252 -3.946 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.168 -7.380 -2.655 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.283 -6.424 -2.930 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.428 -7.756 -4.060 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.011 -5.493 -4.522 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.391 -4.609 -5.919 1.00 2.76 H new ATOM 781 N ASN A 51 62.388 -9.464 -3.200 1.00 1.22 N ATOM 782 CA ASN A 51 61.020 -9.947 -2.850 1.00 1.29 C ATOM 783 C ASN A 51 60.793 -9.858 -1.338 1.00 1.25 C ATOM 784 O ASN A 51 60.543 -10.854 -0.689 1.00 1.41 O ATOM 785 CB ASN A 51 60.984 -11.403 -3.312 1.00 1.54 C ATOM 786 CG ASN A 51 61.430 -11.488 -4.773 1.00 1.88 C ATOM 787 OD1 ASN A 51 62.503 -11.978 -5.064 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.646 -11.030 -5.711 1.00 2.57 N ATOM 0 H ASN A 51 63.122 -9.717 -2.538 1.00 1.22 H new ATOM 0 HA ASN A 51 60.240 -9.349 -3.322 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.637 -12.010 -2.686 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.976 -11.805 -3.205 1.00 1.54 H new ATOM 0 HD21 ASN A 51 60.934 -11.084 -6.688 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.745 -10.619 -5.467 1.00 2.57 H new ATOM 795 N PRO A 52 60.886 -8.660 -0.829 1.00 1.15 N ATOM 796 CA PRO A 52 60.685 -8.429 0.622 1.00 1.20 C ATOM 797 C PRO A 52 59.198 -8.517 0.973 1.00 1.33 C ATOM 798 O PRO A 52 58.345 -8.512 0.107 1.00 1.45 O ATOM 799 CB PRO A 52 61.207 -7.012 0.834 1.00 1.19 C ATOM 800 CG PRO A 52 61.077 -6.345 -0.499 1.00 1.20 C ATOM 801 CD PRO A 52 61.186 -7.419 -1.551 1.00 1.14 C ATOM 0 HA PRO A 52 61.192 -9.164 1.248 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.628 -6.488 1.595 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.243 -7.020 1.171 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.122 -5.826 -0.577 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.858 -5.596 -0.632 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.481 -7.252 -2.366 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.183 -7.445 -1.992 1.00 1.14 H new ATOM 809 N THR A 53 58.878 -8.591 2.235 1.00 1.39 N ATOM 810 CA THR A 53 57.446 -8.675 2.637 1.00 1.58 C ATOM 811 C THR A 53 56.959 -7.315 3.144 1.00 1.47 C ATOM 812 O THR A 53 57.739 -6.399 3.313 1.00 1.27 O ATOM 813 CB THR A 53 57.413 -9.707 3.765 1.00 1.77 C ATOM 814 OG1 THR A 53 58.694 -9.781 4.375 1.00 1.69 O ATOM 815 CG2 THR A 53 57.035 -11.075 3.195 1.00 1.97 C ATOM 0 H THR A 53 59.546 -8.597 3.006 1.00 1.39 H new ATOM 0 HA THR A 53 56.799 -8.956 1.806 1.00 1.58 H new ATOM 0 HB THR A 53 56.674 -9.410 4.509 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.905 -10.716 4.580 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.012 -11.810 3.999 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.052 -11.016 2.729 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.772 -11.375 2.450 1.00 1.97 H new ATOM 823 N PRO A 54 55.678 -7.234 3.377 1.00 1.64 N ATOM 824 CA PRO A 54 55.073 -5.975 3.879 1.00 1.63 C ATOM 825 C PRO A 54 55.472 -5.749 5.338 1.00 1.55 C ATOM 826 O PRO A 54 55.919 -4.683 5.713 1.00 1.47 O ATOM 827 CB PRO A 54 53.572 -6.225 3.755 1.00 1.92 C ATOM 828 CG PRO A 54 53.426 -7.713 3.798 1.00 2.08 C ATOM 829 CD PRO A 54 54.680 -8.294 3.199 1.00 1.93 C ATOM 0 HA PRO A 54 55.395 -5.089 3.331 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.024 -5.750 4.569 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.179 -5.816 2.824 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.292 -8.058 4.823 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.547 -8.031 3.237 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.977 -9.212 3.706 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.543 -8.541 2.146 1.00 1.93 H new ATOM 837 N GLU A 55 55.319 -6.748 6.162 1.00 1.61 N ATOM 838 CA GLU A 55 55.694 -6.598 7.595 1.00 1.58 C ATOM 839 C GLU A 55 57.191 -6.303 7.713 1.00 1.42 C ATOM 840 O GLU A 55 57.606 -5.426 8.445 1.00 1.36 O ATOM 841 CB GLU A 55 55.360 -7.947 8.234 1.00 1.74 C ATOM 842 CG GLU A 55 53.846 -8.162 8.209 1.00 2.16 C ATOM 843 CD GLU A 55 53.542 -9.638 7.944 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.482 -10.413 7.876 1.00 3.10 O ATOM 845 OE2 GLU A 55 52.375 -9.968 7.816 1.00 2.83 O ATOM 0 H GLU A 55 54.950 -7.663 5.904 1.00 1.61 H new ATOM 0 HA GLU A 55 55.166 -5.777 8.081 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.861 -8.751 7.695 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.725 -7.976 9.261 1.00 1.74 H new ATOM 0 HG2 GLU A 55 53.409 -7.855 9.159 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.393 -7.542 7.435 1.00 2.16 H new ATOM 852 N GLU A 56 58.006 -7.025 6.992 1.00 1.38 N ATOM 853 CA GLU A 56 59.475 -6.781 7.059 1.00 1.26 C ATOM 854 C GLU A 56 59.799 -5.391 6.506 1.00 1.14 C ATOM 855 O GLU A 56 60.716 -4.731 6.955 1.00 1.07 O ATOM 856 CB GLU A 56 60.098 -7.868 6.181 1.00 1.32 C ATOM 857 CG GLU A 56 60.069 -9.205 6.924 1.00 2.10 C ATOM 858 CD GLU A 56 61.406 -9.924 6.738 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.420 -9.245 6.696 1.00 3.18 O ATOM 860 OE2 GLU A 56 61.395 -11.140 6.641 1.00 3.40 O ATOM 0 H GLU A 56 57.718 -7.772 6.360 1.00 1.38 H new ATOM 0 HA GLU A 56 59.857 -6.816 8.079 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.550 -7.950 5.242 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.125 -7.602 5.929 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.878 -9.039 7.984 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.256 -9.825 6.547 1.00 2.10 H new ATOM 867 N LEU A 57 59.049 -4.939 5.539 1.00 1.17 N ATOM 868 CA LEU A 57 59.309 -3.590 4.959 1.00 1.13 C ATOM 869 C LEU A 57 59.544 -2.576 6.082 1.00 1.06 C ATOM 870 O LEU A 57 60.653 -2.135 6.312 1.00 1.02 O ATOM 871 CB LEU A 57 58.039 -3.243 4.180 1.00 1.24 C ATOM 872 CG LEU A 57 58.414 -2.724 2.791 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.738 -3.585 1.722 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.946 -1.274 2.646 1.00 1.87 C ATOM 0 H LEU A 57 58.267 -5.446 5.125 1.00 1.17 H new ATOM 0 HA LEU A 57 60.193 -3.574 4.322 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.403 -4.124 4.091 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.465 -2.489 4.718 1.00 1.24 H new ATOM 0 HG LEU A 57 59.496 -2.773 2.666 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.006 -3.214 0.733 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.069 -4.618 1.824 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.656 -3.537 1.847 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.213 -0.903 1.656 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.864 -1.226 2.772 1.00 1.87 H new ATOM 0 HD23 LEU A 57 58.427 -0.659 3.406 1.00 1.87 H new ATOM 886 N GLN A 58 58.508 -2.204 6.782 1.00 1.09 N ATOM 887 CA GLN A 58 58.671 -1.220 7.891 1.00 1.08 C ATOM 888 C GLN A 58 59.750 -1.697 8.866 1.00 1.04 C ATOM 889 O GLN A 58 60.631 -0.952 9.245 1.00 1.05 O ATOM 890 CB GLN A 58 57.308 -1.176 8.584 1.00 1.15 C ATOM 891 CG GLN A 58 57.136 0.167 9.299 1.00 1.39 C ATOM 892 CD GLN A 58 58.403 0.490 10.094 1.00 1.62 C ATOM 893 OE1 GLN A 58 59.361 1.166 9.523 1.00 2.20 O flip ATOM 894 NE2 GLN A 58 58.521 0.124 11.247 1.00 1.88 N flip ATOM 0 H GLN A 58 57.556 -2.538 6.635 1.00 1.09 H new ATOM 0 HA GLN A 58 58.978 -0.239 7.530 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.512 -1.314 7.852 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.227 -1.993 9.300 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.940 0.955 8.572 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.275 0.128 9.967 1.00 1.39 H new ATOM 0 HE21 GLN A 58 57.772 -0.405 11.693 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.369 0.346 11.768 1.00 1.88 H new ATOM 903 N GLU A 59 59.686 -2.935 9.275 1.00 1.07 N ATOM 904 CA GLU A 59 60.706 -3.461 10.227 1.00 1.09 C ATOM 905 C GLU A 59 62.111 -3.294 9.642 1.00 1.07 C ATOM 906 O GLU A 59 62.937 -2.583 10.181 1.00 1.08 O ATOM 907 CB GLU A 59 60.366 -4.942 10.394 1.00 1.17 C ATOM 908 CG GLU A 59 60.270 -5.278 11.882 1.00 1.28 C ATOM 909 CD GLU A 59 60.612 -6.754 12.097 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.460 -7.519 11.159 1.00 2.18 O ATOM 911 OE2 GLU A 59 61.019 -7.093 13.195 1.00 2.48 O ATOM 0 H GLU A 59 58.971 -3.605 8.991 1.00 1.07 H new ATOM 0 HA GLU A 59 60.694 -2.931 11.179 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.422 -5.168 9.898 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.131 -5.557 9.920 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.954 -4.649 12.452 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.265 -5.070 12.248 1.00 1.28 H new ATOM 918 N MET A 60 62.390 -3.945 8.547 1.00 1.08 N ATOM 919 CA MET A 60 63.742 -3.826 7.929 1.00 1.09 C ATOM 920 C MET A 60 64.157 -2.354 7.832 1.00 1.10 C ATOM 921 O MET A 60 65.207 -1.964 8.303 1.00 1.47 O ATOM 922 CB MET A 60 63.592 -4.433 6.533 1.00 1.09 C ATOM 923 CG MET A 60 64.868 -5.195 6.169 1.00 1.42 C ATOM 924 SD MET A 60 64.485 -6.955 5.979 1.00 1.89 S ATOM 925 CE MET A 60 64.479 -7.376 7.740 1.00 1.71 C ATOM 0 H MET A 60 61.740 -4.555 8.052 1.00 1.08 H new ATOM 0 HA MET A 60 64.509 -4.332 8.516 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.734 -5.105 6.507 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.403 -3.647 5.801 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.288 -4.801 5.244 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.621 -5.057 6.945 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.509 -8.459 7.855 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.352 -6.936 8.222 1.00 1.71 H new ATOM 0 HE3 MET A 60 63.573 -6.987 8.204 1.00 1.71 H new ATOM 935 N ILE A 61 63.345 -1.535 7.221 1.00 0.91 N ATOM 936 CA ILE A 61 63.700 -0.090 7.093 1.00 0.95 C ATOM 937 C ILE A 61 63.922 0.530 8.475 1.00 0.94 C ATOM 938 O ILE A 61 64.670 1.475 8.627 1.00 1.06 O ATOM 939 CB ILE A 61 62.496 0.551 6.404 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.417 0.056 4.957 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.650 2.073 6.413 1.00 1.55 C ATOM 942 CD1 ILE A 61 60.960 0.054 4.497 1.00 1.56 C ATOM 0 H ILE A 61 62.453 -1.802 6.805 1.00 0.91 H new ATOM 0 HA ILE A 61 64.622 0.060 6.530 1.00 0.95 H new ATOM 0 HB ILE A 61 61.585 0.276 6.935 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.013 0.698 4.309 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.834 -0.948 4.882 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.791 2.529 5.921 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.709 2.427 7.442 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.561 2.350 5.882 1.00 1.55 H new ATOM 0 HD11 ILE A 61 60.904 -0.298 3.467 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.377 -0.607 5.139 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.558 1.065 4.557 1.00 1.56 H new ATOM 954 N ASP A 62 63.279 0.008 9.482 1.00 1.09 N ATOM 955 CA ASP A 62 63.459 0.572 10.849 1.00 1.09 C ATOM 956 C ASP A 62 64.761 0.057 11.468 1.00 1.11 C ATOM 957 O ASP A 62 65.176 0.499 12.521 1.00 1.24 O ATOM 958 CB ASP A 62 62.253 0.073 11.646 1.00 1.22 C ATOM 959 CG ASP A 62 62.328 0.611 13.075 1.00 1.40 C ATOM 960 OD1 ASP A 62 63.225 0.203 13.795 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.488 1.423 13.427 1.00 1.87 O ATOM 0 H ASP A 62 62.638 -0.783 9.418 1.00 1.09 H new ATOM 0 HA ASP A 62 63.521 1.660 10.841 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.329 0.401 11.171 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.237 -1.017 11.657 1.00 1.22 H new ATOM 966 N GLU A 63 65.409 -0.875 10.822 1.00 1.18 N ATOM 967 CA GLU A 63 66.684 -1.417 11.375 1.00 1.31 C ATOM 968 C GLU A 63 67.864 -0.538 10.951 1.00 1.18 C ATOM 969 O GLU A 63 68.610 -0.042 11.772 1.00 1.41 O ATOM 970 CB GLU A 63 66.817 -2.817 10.776 1.00 1.50 C ATOM 971 CG GLU A 63 65.965 -3.801 11.582 1.00 1.93 C ATOM 972 CD GLU A 63 66.232 -5.226 11.095 1.00 1.91 C ATOM 973 OE1 GLU A 63 67.358 -5.500 10.712 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.306 -6.021 11.114 1.00 2.24 O ATOM 0 H GLU A 63 65.111 -1.284 9.936 1.00 1.18 H new ATOM 0 HA GLU A 63 66.681 -1.440 12.465 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.496 -2.810 9.734 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.861 -3.131 10.786 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.201 -3.718 12.643 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.908 -3.559 11.470 1.00 1.93 H new ATOM 981 N VAL A 64 68.042 -0.342 9.671 1.00 0.93 N ATOM 982 CA VAL A 64 69.177 0.504 9.196 1.00 0.92 C ATOM 983 C VAL A 64 68.889 1.983 9.469 1.00 0.95 C ATOM 984 O VAL A 64 69.790 2.784 9.610 1.00 1.37 O ATOM 985 CB VAL A 64 69.272 0.236 7.692 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.145 0.973 6.963 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.623 0.732 7.170 1.00 1.51 C ATOM 0 H VAL A 64 67.452 -0.730 8.935 1.00 0.93 H new ATOM 0 HA VAL A 64 70.110 0.268 9.708 1.00 0.92 H new ATOM 0 HB VAL A 64 69.180 -0.835 7.511 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.216 0.779 5.893 1.00 1.66 H new ATOM 0 HG12 VAL A 64 67.182 0.621 7.332 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.234 2.044 7.145 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.691 0.541 6.099 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.714 1.802 7.355 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.427 0.206 7.684 1.00 1.51 H new ATOM 997 N ASP A 65 67.639 2.351 9.543 1.00 0.96 N ATOM 998 CA ASP A 65 67.298 3.778 9.808 1.00 1.02 C ATOM 999 C ASP A 65 68.203 4.337 10.911 1.00 1.06 C ATOM 1000 O ASP A 65 68.162 3.897 12.043 1.00 1.22 O ATOM 1001 CB ASP A 65 65.840 3.759 10.267 1.00 1.24 C ATOM 1002 CG ASP A 65 65.025 4.746 9.428 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.618 5.431 8.611 1.00 2.50 O ATOM 1004 OD2 ASP A 65 63.821 4.800 9.618 1.00 1.96 O ATOM 0 H ASP A 65 66.840 1.727 9.432 1.00 0.96 H new ATOM 0 HA ASP A 65 67.438 4.408 8.930 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.429 2.754 10.166 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.777 4.024 11.322 1.00 1.24 H new ATOM 1009 N GLU A 66 69.023 5.300 10.588 1.00 1.15 N ATOM 1010 CA GLU A 66 69.931 5.882 11.619 1.00 1.37 C ATOM 1011 C GLU A 66 69.424 7.256 12.063 1.00 1.34 C ATOM 1012 O GLU A 66 70.164 8.055 12.602 1.00 1.62 O ATOM 1013 CB GLU A 66 71.285 6.011 10.921 1.00 1.74 C ATOM 1014 CG GLU A 66 71.701 4.654 10.352 1.00 1.95 C ATOM 1015 CD GLU A 66 73.224 4.528 10.389 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.887 5.472 9.989 1.00 3.39 O ATOM 1017 OE2 GLU A 66 73.704 3.491 10.816 1.00 3.12 O ATOM 0 H GLU A 66 69.104 5.709 9.657 1.00 1.15 H new ATOM 0 HA GLU A 66 69.988 5.263 12.515 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.224 6.749 10.121 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.036 6.367 11.626 1.00 1.74 H new ATOM 0 HG2 GLU A 66 71.245 3.850 10.931 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.342 4.552 9.328 1.00 1.95 H new ATOM 1024 N ASP A 67 68.170 7.538 11.845 1.00 1.42 N ATOM 1025 CA ASP A 67 67.624 8.862 12.258 1.00 1.67 C ATOM 1026 C ASP A 67 66.160 8.725 12.684 1.00 1.70 C ATOM 1027 O ASP A 67 65.451 9.701 12.822 1.00 2.12 O ATOM 1028 CB ASP A 67 67.740 9.747 11.017 1.00 2.50 C ATOM 1029 CG ASP A 67 67.090 9.044 9.825 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.191 8.251 10.048 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.501 9.312 8.708 1.00 3.45 O ATOM 0 H ASP A 67 67.500 6.911 11.400 1.00 1.42 H new ATOM 0 HA ASP A 67 68.163 9.280 13.108 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.255 10.707 11.195 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.788 9.955 10.803 1.00 2.50 H new ATOM 1036 N GLY A 68 65.705 7.520 12.895 1.00 1.77 N ATOM 1037 CA GLY A 68 64.288 7.320 13.313 1.00 2.43 C ATOM 1038 C GLY A 68 63.376 8.227 12.485 1.00 2.01 C ATOM 1039 O GLY A 68 62.480 8.863 13.003 1.00 2.65 O ATOM 0 H GLY A 68 66.253 6.665 12.796 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.002 6.277 13.176 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.176 7.545 14.374 1.00 2.43 H new ATOM 1043 N SER A 69 63.598 8.293 11.200 1.00 1.59 N ATOM 1044 CA SER A 69 62.745 9.161 10.339 1.00 1.99 C ATOM 1045 C SER A 69 61.585 8.351 9.754 1.00 1.42 C ATOM 1046 O SER A 69 60.469 8.823 9.666 1.00 1.97 O ATOM 1047 CB SER A 69 63.671 9.648 9.226 1.00 2.89 C ATOM 1048 OG SER A 69 64.219 8.527 8.546 1.00 3.53 O ATOM 0 H SER A 69 64.333 7.783 10.710 1.00 1.59 H new ATOM 0 HA SER A 69 62.306 9.989 10.896 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.119 10.277 8.528 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.470 10.260 9.644 1.00 2.89 H new ATOM 0 HG SER A 69 65.034 8.233 9.004 1.00 3.53 H new ATOM 1054 N GLY A 70 61.839 7.135 9.357 1.00 1.23 N ATOM 1055 CA GLY A 70 60.751 6.297 8.779 1.00 1.51 C ATOM 1056 C GLY A 70 60.991 6.105 7.281 1.00 1.28 C ATOM 1057 O GLY A 70 60.662 5.081 6.715 1.00 1.42 O ATOM 0 H GLY A 70 62.753 6.685 9.408 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.719 5.329 9.279 1.00 1.51 H new ATOM 0 HA3 GLY A 70 59.785 6.773 8.944 1.00 1.51 H new ATOM 1061 N THR A 71 61.564 7.081 6.631 1.00 1.12 N ATOM 1062 CA THR A 71 61.825 6.952 5.169 1.00 0.98 C ATOM 1063 C THR A 71 63.221 6.374 4.931 1.00 0.88 C ATOM 1064 O THR A 71 64.042 6.322 5.826 1.00 0.92 O ATOM 1065 CB THR A 71 61.733 8.377 4.624 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.621 9.217 5.348 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.301 8.893 4.776 1.00 1.34 C ATOM 0 H THR A 71 61.863 7.962 7.049 1.00 1.12 H new ATOM 0 HA THR A 71 61.118 6.283 4.680 1.00 0.98 H new ATOM 0 HB THR A 71 62.007 8.381 3.569 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.565 10.131 4.999 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.237 9.909 4.387 1.00 1.34 H new ATOM 0 HG22 THR A 71 59.621 8.248 4.220 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.023 8.890 5.830 1.00 1.34 H new ATOM 1075 N VAL A 72 63.499 5.940 3.732 1.00 0.83 N ATOM 1076 CA VAL A 72 64.845 5.366 3.444 1.00 0.76 C ATOM 1077 C VAL A 72 65.681 6.360 2.632 1.00 0.68 C ATOM 1078 O VAL A 72 65.364 6.675 1.502 1.00 0.72 O ATOM 1079 CB VAL A 72 64.584 4.097 2.625 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.794 3.171 2.731 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.345 3.373 3.165 1.00 1.02 C ATOM 0 H VAL A 72 62.855 5.958 2.941 1.00 0.83 H new ATOM 0 HA VAL A 72 65.398 5.150 4.358 1.00 0.76 H new ATOM 0 HB VAL A 72 64.416 4.370 1.583 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.612 2.267 2.150 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.677 3.680 2.344 1.00 0.87 H new ATOM 0 HG13 VAL A 72 65.958 2.904 3.775 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.165 2.472 2.578 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.508 3.100 4.208 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.479 4.031 3.094 1.00 1.02 H new ATOM 1091 N ASP A 73 66.747 6.853 3.199 1.00 0.72 N ATOM 1092 CA ASP A 73 67.604 7.823 2.456 1.00 0.76 C ATOM 1093 C ASP A 73 68.668 7.071 1.651 1.00 0.83 C ATOM 1094 O ASP A 73 68.936 5.911 1.893 1.00 1.49 O ATOM 1095 CB ASP A 73 68.257 8.685 3.537 1.00 0.98 C ATOM 1096 CG ASP A 73 67.299 9.805 3.945 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.108 9.644 3.735 1.00 1.89 O ATOM 1098 OD2 ASP A 73 67.771 10.804 4.461 1.00 1.99 O ATOM 0 H ASP A 73 67.062 6.628 4.142 1.00 0.72 H new ATOM 0 HA ASP A 73 67.033 8.424 1.748 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.507 8.073 4.403 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.190 9.108 3.165 1.00 0.98 H new ATOM 1103 N PHE A 74 69.272 7.720 0.694 1.00 0.67 N ATOM 1104 CA PHE A 74 70.314 7.036 -0.124 1.00 0.64 C ATOM 1105 C PHE A 74 71.276 6.264 0.783 1.00 0.73 C ATOM 1106 O PHE A 74 71.728 5.187 0.451 1.00 0.87 O ATOM 1107 CB PHE A 74 71.050 8.159 -0.855 1.00 0.79 C ATOM 1108 CG PHE A 74 72.020 7.561 -1.844 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.568 6.638 -2.794 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.371 7.927 -1.810 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.467 6.080 -3.711 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.270 7.368 -2.727 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.818 6.444 -3.678 1.00 1.20 C ATOM 0 H PHE A 74 69.090 8.692 0.443 1.00 0.67 H new ATOM 0 HA PHE A 74 69.884 6.314 -0.818 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.336 8.801 -1.371 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.583 8.786 -0.140 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.526 6.356 -2.820 1.00 1.33 H new ATOM 0 HD2 PHE A 74 73.720 8.640 -1.077 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.118 5.368 -4.444 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.312 7.649 -2.701 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.511 6.013 -4.385 1.00 1.20 H new ATOM 1123 N ASP A 75 71.591 6.808 1.925 1.00 0.94 N ATOM 1124 CA ASP A 75 72.523 6.107 2.853 1.00 1.11 C ATOM 1125 C ASP A 75 71.886 4.814 3.371 1.00 0.90 C ATOM 1126 O ASP A 75 72.508 3.772 3.395 1.00 0.94 O ATOM 1127 CB ASP A 75 72.750 7.090 4.000 1.00 1.45 C ATOM 1128 CG ASP A 75 74.242 7.412 4.110 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.006 6.500 4.373 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.593 8.567 3.929 1.00 2.78 O ATOM 0 H ASP A 75 71.244 7.708 2.256 1.00 0.94 H new ATOM 0 HA ASP A 75 73.456 5.825 2.365 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.182 8.004 3.827 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.390 6.663 4.936 1.00 1.45 H new ATOM 1135 N GLU A 76 70.652 4.875 3.791 1.00 0.81 N ATOM 1136 CA GLU A 76 69.981 3.649 4.312 1.00 0.76 C ATOM 1137 C GLU A 76 69.553 2.739 3.157 1.00 0.62 C ATOM 1138 O GLU A 76 69.787 1.546 3.174 1.00 0.61 O ATOM 1139 CB GLU A 76 68.755 4.161 5.070 1.00 0.93 C ATOM 1140 CG GLU A 76 69.208 4.963 6.293 1.00 1.09 C ATOM 1141 CD GLU A 76 68.325 6.202 6.447 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.303 6.263 5.783 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.686 7.070 7.224 1.00 2.25 O ATOM 0 H GLU A 76 70.080 5.719 3.796 1.00 0.81 H new ATOM 0 HA GLU A 76 70.642 3.060 4.948 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.146 4.786 4.417 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.131 3.323 5.382 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.146 4.346 7.189 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.251 5.259 6.181 1.00 1.09 H new ATOM 1150 N PHE A 77 68.925 3.290 2.156 1.00 0.59 N ATOM 1151 CA PHE A 77 68.479 2.454 1.004 1.00 0.57 C ATOM 1152 C PHE A 77 69.579 1.466 0.605 1.00 0.59 C ATOM 1153 O PHE A 77 69.397 0.265 0.657 1.00 0.71 O ATOM 1154 CB PHE A 77 68.216 3.447 -0.128 1.00 0.62 C ATOM 1155 CG PHE A 77 67.757 2.696 -1.355 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.565 1.962 -1.321 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.522 2.733 -2.527 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.138 1.265 -2.457 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.096 2.035 -3.664 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.904 1.302 -3.629 1.00 1.37 C ATOM 0 H PHE A 77 68.701 4.283 2.085 1.00 0.59 H new ATOM 0 HA PHE A 77 67.595 1.863 1.243 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.458 4.169 0.175 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.122 4.011 -0.350 1.00 0.62 H new ATOM 0 HD1 PHE A 77 65.975 1.934 -0.417 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.441 3.300 -2.554 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.219 0.699 -2.430 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.687 2.062 -4.568 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.575 0.765 -4.506 1.00 1.37 H new ATOM 1170 N LEU A 78 70.718 1.961 0.204 1.00 0.57 N ATOM 1171 CA LEU A 78 71.826 1.049 -0.202 1.00 0.62 C ATOM 1172 C LEU A 78 72.089 0.009 0.892 1.00 0.61 C ATOM 1173 O LEU A 78 72.108 -1.179 0.637 1.00 0.68 O ATOM 1174 CB LEU A 78 73.042 1.957 -0.386 1.00 0.66 C ATOM 1175 CG LEU A 78 73.401 2.030 -1.871 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.607 2.951 -2.062 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.746 0.629 -2.381 1.00 1.34 C ATOM 0 H LEU A 78 70.930 2.957 0.140 1.00 0.57 H new ATOM 0 HA LEU A 78 71.591 0.496 -1.111 1.00 0.62 H new ATOM 0 HB2 LEU A 78 72.826 2.954 -0.003 1.00 0.66 H new ATOM 0 HB3 LEU A 78 73.887 1.572 0.185 1.00 0.66 H new ATOM 0 HG LEU A 78 72.552 2.423 -2.430 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.862 3.002 -3.121 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.363 3.949 -1.699 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.457 2.559 -1.503 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.002 0.680 -3.439 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.595 0.237 -1.821 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.887 -0.029 -2.247 1.00 1.34 H new ATOM 1189 N VAL A 79 72.291 0.444 2.106 1.00 0.64 N ATOM 1190 CA VAL A 79 72.551 -0.526 3.210 1.00 0.68 C ATOM 1191 C VAL A 79 71.384 -1.512 3.327 1.00 0.78 C ATOM 1192 O VAL A 79 71.577 -2.703 3.466 1.00 0.92 O ATOM 1193 CB VAL A 79 72.665 0.326 4.473 1.00 0.73 C ATOM 1194 CG1 VAL A 79 73.019 -0.568 5.663 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.762 1.375 4.282 1.00 0.91 C ATOM 0 H VAL A 79 72.287 1.426 2.382 1.00 0.64 H new ATOM 0 HA VAL A 79 73.452 -1.116 3.039 1.00 0.68 H new ATOM 0 HB VAL A 79 71.713 0.823 4.662 1.00 0.73 H new ATOM 0 HG11 VAL A 79 73.100 0.040 6.564 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.239 -1.317 5.800 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.970 -1.065 5.474 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.844 1.984 5.183 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.713 0.877 4.093 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.512 2.013 3.435 1.00 0.91 H new ATOM 1205 N MET A 80 70.174 -1.025 3.266 1.00 0.82 N ATOM 1206 CA MET A 80 69.001 -1.939 3.368 1.00 0.93 C ATOM 1207 C MET A 80 69.072 -2.991 2.259 1.00 0.92 C ATOM 1208 O MET A 80 68.753 -4.146 2.462 1.00 0.99 O ATOM 1209 CB MET A 80 67.777 -1.041 3.181 1.00 1.04 C ATOM 1210 CG MET A 80 66.945 -1.036 4.464 1.00 1.05 C ATOM 1211 SD MET A 80 65.566 -2.195 4.296 1.00 1.64 S ATOM 1212 CE MET A 80 64.838 -1.467 2.808 1.00 1.27 C ATOM 0 H MET A 80 69.948 -0.037 3.150 1.00 0.82 H new ATOM 0 HA MET A 80 68.967 -2.471 4.318 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.091 -0.027 2.935 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.175 -1.399 2.346 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.567 -1.316 5.314 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.568 -0.032 4.661 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.752 -1.541 2.861 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.128 -0.419 2.737 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.196 -2.003 1.929 1.00 1.27 H new ATOM 1222 N MET A 81 69.499 -2.600 1.091 1.00 0.86 N ATOM 1223 CA MET A 81 69.605 -3.574 -0.032 1.00 0.88 C ATOM 1224 C MET A 81 70.686 -4.609 0.284 1.00 0.90 C ATOM 1225 O MET A 81 70.442 -5.800 0.291 1.00 1.04 O ATOM 1226 CB MET A 81 70.009 -2.734 -1.244 1.00 0.86 C ATOM 1227 CG MET A 81 68.765 -2.078 -1.844 1.00 0.97 C ATOM 1228 SD MET A 81 68.228 -3.020 -3.293 1.00 1.31 S ATOM 1229 CE MET A 81 67.866 -1.603 -4.357 1.00 0.93 C ATOM 0 H MET A 81 69.780 -1.646 0.865 1.00 0.86 H new ATOM 0 HA MET A 81 68.676 -4.117 -0.205 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.729 -1.971 -0.948 1.00 0.86 H new ATOM 0 HB3 MET A 81 70.498 -3.362 -1.989 1.00 0.86 H new ATOM 0 HG2 MET A 81 67.966 -2.042 -1.103 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.984 -1.048 -2.127 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.066 -1.867 -5.395 1.00 0.93 H new ATOM 0 HE2 MET A 81 66.818 -1.325 -4.249 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.496 -0.761 -4.069 1.00 0.93 H new ATOM 1239 N VAL A 82 71.880 -4.157 0.551 1.00 0.81 N ATOM 1240 CA VAL A 82 72.988 -5.100 0.874 1.00 0.87 C ATOM 1241 C VAL A 82 72.619 -5.949 2.094 1.00 0.93 C ATOM 1242 O VAL A 82 72.979 -7.105 2.189 1.00 1.06 O ATOM 1243 CB VAL A 82 74.183 -4.201 1.187 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.809 -3.223 2.300 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.362 -5.054 1.649 1.00 1.38 C ATOM 0 H VAL A 82 72.137 -3.170 0.559 1.00 0.81 H new ATOM 0 HA VAL A 82 73.198 -5.793 0.059 1.00 0.87 H new ATOM 0 HB VAL A 82 74.460 -3.649 0.289 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.662 -2.582 2.523 1.00 1.12 H new ATOM 0 HG12 VAL A 82 72.968 -2.609 1.977 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.530 -3.779 3.195 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.212 -4.409 1.871 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.082 -5.607 2.545 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.635 -5.755 0.860 1.00 1.38 H new ATOM 1255 N ARG A 83 71.902 -5.382 3.026 1.00 0.92 N ATOM 1256 CA ARG A 83 71.510 -6.155 4.240 1.00 1.06 C ATOM 1257 C ARG A 83 70.819 -7.462 3.838 1.00 1.17 C ATOM 1258 O ARG A 83 71.290 -8.540 4.137 1.00 1.35 O ATOM 1259 CB ARG A 83 70.535 -5.245 4.989 1.00 1.12 C ATOM 1260 CG ARG A 83 71.292 -4.445 6.052 1.00 1.21 C ATOM 1261 CD ARG A 83 70.303 -3.901 7.087 1.00 1.42 C ATOM 1262 NE ARG A 83 70.381 -4.851 8.231 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.863 -4.452 9.378 1.00 1.90 C ATOM 1264 NH1 ARG A 83 72.092 -4.021 9.456 1.00 1.93 N ATOM 1265 NH2 ARG A 83 70.115 -4.486 10.447 1.00 2.73 N ATOM 0 H ARG A 83 71.571 -4.418 3.000 1.00 0.92 H new ATOM 0 HA ARG A 83 72.371 -6.426 4.851 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.045 -4.567 4.290 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.752 -5.841 5.457 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.032 -5.079 6.540 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.834 -3.623 5.585 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.570 -2.890 7.395 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.293 -3.854 6.681 1.00 1.42 H new ATOM 0 HE ARG A 83 70.058 -5.812 8.119 1.00 1.54 H new ATOM 0 HH11 ARG A 83 72.677 -3.995 8.621 1.00 1.93 H new ATOM 0 HH12 ARG A 83 72.467 -3.710 10.352 1.00 1.93 H new ATOM 0 HH21 ARG A 83 69.155 -4.824 10.387 1.00 2.73 H new ATOM 0 HH22 ARG A 83 70.491 -4.175 11.343 1.00 2.73 H new ATOM 1279 N CYS A 84 69.705 -7.371 3.164 1.00 1.21 N ATOM 1280 CA CYS A 84 68.982 -8.607 2.747 1.00 1.46 C ATOM 1281 C CYS A 84 69.706 -9.279 1.577 1.00 1.52 C ATOM 1282 O CYS A 84 69.580 -10.466 1.356 1.00 1.97 O ATOM 1283 CB CYS A 84 67.596 -8.127 2.315 1.00 1.72 C ATOM 1284 SG CYS A 84 66.539 -7.942 3.772 1.00 2.58 S ATOM 0 H CYS A 84 69.264 -6.495 2.884 1.00 1.21 H new ATOM 0 HA CYS A 84 68.928 -9.343 3.549 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.677 -7.176 1.788 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.153 -8.840 1.620 1.00 1.72 H new ATOM 0 HG CYS A 84 65.672 -6.997 3.562 1.00 2.58 H new ATOM 1290 N MET A 85 70.462 -8.527 0.825 1.00 1.31 N ATOM 1291 CA MET A 85 71.193 -9.123 -0.331 1.00 1.51 C ATOM 1292 C MET A 85 71.817 -10.462 0.072 1.00 1.66 C ATOM 1293 O MET A 85 71.503 -11.496 -0.482 1.00 2.46 O ATOM 1294 CB MET A 85 72.281 -8.109 -0.679 1.00 1.47 C ATOM 1295 CG MET A 85 71.891 -7.359 -1.955 1.00 1.57 C ATOM 1296 SD MET A 85 73.386 -6.796 -2.805 1.00 1.89 S ATOM 1297 CE MET A 85 73.092 -5.020 -2.627 1.00 1.57 C ATOM 0 H MET A 85 70.606 -7.526 0.960 1.00 1.31 H new ATOM 0 HA MET A 85 70.535 -9.320 -1.177 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.413 -7.405 0.143 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.235 -8.617 -0.820 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.311 -8.010 -2.609 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.257 -6.507 -1.709 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.241 -4.528 -3.588 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.070 -4.853 -2.288 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.788 -4.607 -1.897 1.00 1.57 H new