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 50 GLN : amide:sc= -0.338 K(o=-0.34,f=-3.5!) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 35 CYS SG : rot 30:sc= 0.91 USER MOD Set 2.2: A 71 THR OG1 : rot 148:sc= 0.135 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 :FLIP amide:sc= -0.17 F(o=-0.79,f=-0.17) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0931 USER MOD Single : A 16 GLN : amide:sc= -0.324 K(o=-0.32,f=-2.9!) USER MOD Single : A 17 LYS NZ :NH3+ 141:sc= -0.19 (180deg=-1.32!) USER MOD Single : A 18 ASN : amide:sc= -0.17 K(o=-0.17,f=-3!) USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= -0.0162 (180deg=-0.286) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.435 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -153:sc= -1.24 (180deg=-1.5) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -166:sc= 0 (180deg=-0.0966) USER MOD Single : A 51 ASN : amide:sc= -2.89! C(o=-2.9!,f=-4!) USER MOD Single : A 53 THR OG1 : rot -117:sc= -0.547 USER MOD Single : A 58 GLN : amide:sc= -4.29! C(o=-4.3!,f=-4.4!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -154:sc= -0.77! USER MOD Single : A 80 MET CE :methyl -148:sc= -2.19 (180deg=-5.01!) USER MOD Single : A 81 MET CE :methyl -119:sc= -12.1! (180deg=-15.8!) USER MOD Single : A 85 MET CE :methyl 143:sc= -1.08 (180deg=-2.63!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.475 -2.981 9.619 1.00 1.29 N ATOM 64 CA TYR A 5 77.693 -2.920 8.351 1.00 1.15 C ATOM 65 C TYR A 5 78.288 -1.866 7.413 1.00 1.04 C ATOM 66 O TYR A 5 78.370 -2.061 6.217 1.00 1.02 O ATOM 67 CB TYR A 5 76.280 -2.518 8.778 1.00 1.16 C ATOM 68 CG TYR A 5 75.537 -3.738 9.268 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.616 -4.111 10.614 1.00 1.97 C ATOM 70 CD2 TYR A 5 74.768 -4.494 8.376 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.926 -5.240 11.069 1.00 2.21 C ATOM 72 CE2 TYR A 5 74.078 -5.623 8.831 1.00 2.12 C ATOM 73 CZ TYR A 5 74.157 -5.997 10.178 1.00 1.97 C ATOM 74 OH TYR A 5 73.477 -7.111 10.626 1.00 2.28 O ATOM 0 HA TYR A 5 77.704 -3.868 7.813 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.327 -1.766 9.566 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.749 -2.068 7.939 1.00 1.16 H new ATOM 0 HD1 TYR A 5 76.210 -3.527 11.302 1.00 1.97 H new ATOM 0 HD2 TYR A 5 74.707 -4.206 7.337 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.987 -5.527 12.108 1.00 2.21 H new ATOM 0 HE2 TYR A 5 73.484 -6.206 8.143 1.00 2.12 H new ATOM 0 HH TYR A 5 72.992 -7.520 9.879 1.00 2.28 H new ATOM 84 N LYS A 6 78.704 -0.749 7.947 1.00 1.08 N ATOM 85 CA LYS A 6 79.290 0.317 7.085 1.00 1.15 C ATOM 86 C LYS A 6 80.434 -0.250 6.240 1.00 1.34 C ATOM 87 O LYS A 6 80.618 0.122 5.099 1.00 1.48 O ATOM 88 CB LYS A 6 79.813 1.372 8.061 1.00 1.28 C ATOM 89 CG LYS A 6 78.637 1.984 8.824 1.00 1.93 C ATOM 90 CD LYS A 6 79.020 3.378 9.324 1.00 2.17 C ATOM 91 CE LYS A 6 79.597 3.272 10.737 1.00 3.13 C ATOM 92 NZ LYS A 6 80.947 3.892 10.650 1.00 3.45 N ATOM 0 H LYS A 6 78.663 -0.529 8.942 1.00 1.08 H new ATOM 0 HA LYS A 6 78.561 0.731 6.389 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.518 0.920 8.759 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.353 2.148 7.520 1.00 1.28 H new ATOM 0 HG2 LYS A 6 77.763 2.046 8.176 1.00 1.93 H new ATOM 0 HG3 LYS A 6 78.365 1.347 9.665 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.752 3.828 8.654 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.146 4.029 9.325 1.00 2.17 H new ATOM 0 HE2 LYS A 6 78.969 3.793 11.460 1.00 3.13 H new ATOM 0 HE3 LYS A 6 79.660 2.233 11.061 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 81.406 3.857 11.583 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 81.525 3.371 9.960 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 80.855 4.883 10.347 1.00 3.45 H new ATOM 106 N ALA A 7 81.205 -1.147 6.792 1.00 1.45 N ATOM 107 CA ALA A 7 82.333 -1.736 6.016 1.00 1.74 C ATOM 108 C ALA A 7 81.798 -2.457 4.777 1.00 1.74 C ATOM 109 O ALA A 7 82.460 -2.544 3.761 1.00 1.92 O ATOM 110 CB ALA A 7 82.998 -2.728 6.971 1.00 1.95 C ATOM 0 H ALA A 7 81.103 -1.497 7.745 1.00 1.45 H new ATOM 0 HA ALA A 7 83.035 -0.979 5.666 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.841 -3.205 6.471 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.352 -2.199 7.856 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.275 -3.488 7.268 1.00 1.95 H new ATOM 116 N ALA A 8 80.602 -2.974 4.852 1.00 1.60 N ATOM 117 CA ALA A 8 80.020 -3.689 3.679 1.00 1.68 C ATOM 118 C ALA A 8 79.482 -2.684 2.658 1.00 1.49 C ATOM 119 O ALA A 8 79.586 -2.879 1.464 1.00 1.62 O ATOM 120 CB ALA A 8 78.881 -4.531 4.255 1.00 1.71 C ATOM 0 H ALA A 8 80.002 -2.932 5.676 1.00 1.60 H new ATOM 0 HA ALA A 8 80.758 -4.301 3.161 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.400 -5.090 3.452 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.280 -5.227 4.993 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.150 -3.877 4.731 1.00 1.71 H new ATOM 126 N VAL A 9 78.904 -1.609 3.121 1.00 1.25 N ATOM 127 CA VAL A 9 78.355 -0.589 2.179 1.00 1.20 C ATOM 128 C VAL A 9 79.472 -0.021 1.297 1.00 1.40 C ATOM 129 O VAL A 9 79.270 0.275 0.137 1.00 1.41 O ATOM 130 CB VAL A 9 77.771 0.501 3.077 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.116 1.581 2.215 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.720 -0.113 4.005 1.00 1.52 C ATOM 0 H VAL A 9 78.788 -1.392 4.111 1.00 1.25 H new ATOM 0 HA VAL A 9 77.607 -1.008 1.506 1.00 1.20 H new ATOM 0 HB VAL A 9 78.570 0.946 3.671 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.700 2.357 2.858 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.862 2.020 1.552 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.318 1.137 1.620 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.303 0.663 4.646 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.924 -0.558 3.409 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.184 -0.882 4.622 1.00 1.52 H new ATOM 142 N GLU A 10 80.649 0.137 1.840 1.00 1.64 N ATOM 143 CA GLU A 10 81.774 0.689 1.030 1.00 1.94 C ATOM 144 C GLU A 10 82.322 -0.383 0.085 1.00 1.97 C ATOM 145 O GLU A 10 82.953 -0.082 -0.909 1.00 2.19 O ATOM 146 CB GLU A 10 82.836 1.095 2.054 1.00 2.23 C ATOM 147 CG GLU A 10 83.129 2.591 1.920 1.00 2.75 C ATOM 148 CD GLU A 10 84.642 2.818 1.925 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.325 2.144 1.169 1.00 3.61 O ATOM 150 OE2 GLU A 10 85.092 3.660 2.683 1.00 3.35 O ATOM 0 H GLU A 10 80.880 -0.091 2.807 1.00 1.64 H new ATOM 0 HA GLU A 10 81.463 1.529 0.409 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.489 0.871 3.062 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.748 0.519 1.896 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.696 2.976 0.997 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.666 3.138 2.741 1.00 2.75 H new ATOM 157 N GLN A 11 82.085 -1.630 0.385 1.00 1.87 N ATOM 158 CA GLN A 11 82.594 -2.721 -0.497 1.00 2.00 C ATOM 159 C GLN A 11 81.850 -2.715 -1.836 1.00 1.46 C ATOM 160 O GLN A 11 82.304 -3.285 -2.810 1.00 1.69 O ATOM 161 CB GLN A 11 82.309 -4.013 0.269 1.00 2.54 C ATOM 162 CG GLN A 11 83.624 -4.754 0.526 1.00 3.27 C ATOM 163 CD GLN A 11 83.653 -5.260 1.968 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.100 -4.478 2.913 1.00 4.41 O flip ATOM 165 NE2 GLN A 11 83.265 -6.379 2.240 1.00 3.95 N flip ATOM 0 H GLN A 11 81.561 -1.942 1.203 1.00 1.87 H new ATOM 0 HA GLN A 11 83.654 -2.606 -0.725 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.816 -3.787 1.214 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.629 -4.645 -0.302 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.723 -5.590 -0.166 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.469 -4.089 0.346 1.00 3.27 H new ATOM 0 HE21 GLN A 11 82.916 -6.991 1.503 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.289 -6.706 3.206 1.00 3.95 H new ATOM 174 N LEU A 12 80.714 -2.077 -1.896 1.00 1.14 N ATOM 175 CA LEU A 12 79.948 -2.039 -3.176 1.00 1.23 C ATOM 176 C LEU A 12 80.759 -1.319 -4.257 1.00 1.75 C ATOM 177 O LEU A 12 81.386 -0.309 -4.007 1.00 2.52 O ATOM 178 CB LEU A 12 78.673 -1.257 -2.854 1.00 1.10 C ATOM 179 CG LEU A 12 77.908 -1.963 -1.735 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.660 -1.153 -1.382 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.492 -3.358 -2.206 1.00 1.62 C ATOM 0 H LEU A 12 80.283 -1.581 -1.116 1.00 1.14 H new ATOM 0 HA LEU A 12 79.729 -3.037 -3.554 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.924 -0.240 -2.551 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.047 -1.179 -3.743 1.00 1.10 H new ATOM 0 HG LEU A 12 78.546 -2.050 -0.856 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.114 -1.656 -0.584 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.954 -0.158 -1.049 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.021 -1.067 -2.261 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.946 -3.863 -1.409 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.853 -3.270 -3.084 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.380 -3.936 -2.460 1.00 1.62 H new ATOM 193 N THR A 13 80.751 -1.831 -5.459 1.00 1.74 N ATOM 194 CA THR A 13 81.520 -1.174 -6.554 1.00 2.37 C ATOM 195 C THR A 13 80.922 0.200 -6.868 1.00 2.28 C ATOM 196 O THR A 13 79.720 0.374 -6.892 1.00 1.84 O ATOM 197 CB THR A 13 81.382 -2.109 -7.759 1.00 2.87 C ATOM 198 OG1 THR A 13 80.351 -3.055 -7.510 1.00 2.80 O ATOM 199 CG2 THR A 13 82.704 -2.843 -7.989 1.00 3.47 C ATOM 0 H THR A 13 80.246 -2.675 -5.729 1.00 1.74 H new ATOM 0 HA THR A 13 82.564 -1.013 -6.284 1.00 2.37 H new ATOM 0 HB THR A 13 81.132 -1.525 -8.645 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.262 -3.652 -8.282 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.606 -3.509 -8.847 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.494 -2.117 -8.181 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.955 -3.427 -7.103 1.00 3.47 H new ATOM 207 N GLU A 14 81.753 1.178 -7.105 1.00 2.79 N ATOM 208 CA GLU A 14 81.232 2.541 -7.412 1.00 2.85 C ATOM 209 C GLU A 14 80.219 2.480 -8.560 1.00 2.54 C ATOM 210 O GLU A 14 79.088 2.904 -8.423 1.00 2.21 O ATOM 211 CB GLU A 14 82.462 3.349 -7.824 1.00 3.57 C ATOM 212 CG GLU A 14 83.136 3.920 -6.575 1.00 3.91 C ATOM 213 CD GLU A 14 84.644 4.033 -6.812 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.060 3.857 -7.945 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.355 4.293 -5.856 1.00 4.66 O ATOM 0 H GLU A 14 82.769 1.093 -7.099 1.00 2.79 H new ATOM 0 HA GLU A 14 80.716 2.986 -6.561 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.161 2.715 -8.370 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.172 4.157 -8.496 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.720 4.900 -6.341 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.940 3.277 -5.717 1.00 3.91 H new ATOM 222 N GLU A 15 80.614 1.962 -9.689 1.00 2.73 N ATOM 223 CA GLU A 15 79.670 1.882 -10.841 1.00 2.59 C ATOM 224 C GLU A 15 78.371 1.190 -10.418 1.00 2.19 C ATOM 225 O GLU A 15 77.330 1.389 -11.013 1.00 2.08 O ATOM 226 CB GLU A 15 80.400 1.053 -11.897 1.00 3.01 C ATOM 227 CG GLU A 15 80.848 -0.276 -11.287 1.00 3.67 C ATOM 228 CD GLU A 15 82.319 -0.524 -11.627 1.00 4.32 C ATOM 229 OE1 GLU A 15 83.164 -0.103 -10.854 1.00 4.51 O ATOM 230 OE2 GLU A 15 82.574 -1.131 -12.654 1.00 4.98 O ATOM 0 H GLU A 15 81.548 1.591 -9.865 1.00 2.73 H new ATOM 0 HA GLU A 15 79.395 2.868 -11.216 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.744 0.871 -12.748 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.264 1.602 -12.272 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.712 -0.256 -10.206 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.233 -1.090 -11.671 1.00 3.67 H new ATOM 237 N GLN A 16 78.419 0.379 -9.396 1.00 2.04 N ATOM 238 CA GLN A 16 77.181 -0.321 -8.943 1.00 1.73 C ATOM 239 C GLN A 16 76.263 0.656 -8.204 1.00 1.35 C ATOM 240 O GLN A 16 75.195 0.993 -8.672 1.00 1.17 O ATOM 241 CB GLN A 16 77.665 -1.423 -8.001 1.00 1.74 C ATOM 242 CG GLN A 16 76.476 -2.282 -7.566 1.00 2.16 C ATOM 243 CD GLN A 16 76.060 -3.201 -8.716 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.600 -3.118 -9.802 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.115 -4.081 -8.525 1.00 2.19 N ATOM 0 H GLN A 16 79.259 0.171 -8.856 1.00 2.04 H new ATOM 0 HA GLN A 16 76.608 -0.726 -9.777 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.411 -2.042 -8.501 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.148 -0.984 -7.128 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.743 -2.875 -6.691 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.641 -1.645 -7.276 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.661 -4.152 -7.614 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.831 -4.698 -9.286 1.00 2.19 H new ATOM 254 N LYS A 17 76.671 1.114 -7.052 1.00 1.41 N ATOM 255 CA LYS A 17 75.817 2.069 -6.290 1.00 1.21 C ATOM 256 C LYS A 17 75.530 3.307 -7.141 1.00 1.08 C ATOM 257 O LYS A 17 74.479 3.910 -7.044 1.00 0.97 O ATOM 258 CB LYS A 17 76.637 2.442 -5.054 1.00 1.52 C ATOM 259 CG LYS A 17 77.826 3.308 -5.469 1.00 2.28 C ATOM 260 CD LYS A 17 78.930 3.194 -4.415 1.00 2.64 C ATOM 261 CE LYS A 17 79.591 4.560 -4.215 1.00 2.74 C ATOM 262 NZ LYS A 17 78.527 5.428 -3.633 1.00 2.91 N ATOM 0 H LYS A 17 77.555 0.869 -6.607 1.00 1.41 H new ATOM 0 HA LYS A 17 74.854 1.638 -6.019 1.00 1.21 H new ATOM 0 HB2 LYS A 17 76.013 2.981 -4.341 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.989 1.540 -4.553 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.201 2.988 -6.441 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.514 4.347 -5.574 1.00 2.28 H new ATOM 0 HD2 LYS A 17 78.512 2.839 -3.473 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.673 2.462 -4.730 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.449 4.488 -3.547 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.955 4.963 -5.160 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 78.942 6.047 -2.907 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 78.105 6.010 -4.384 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 77.791 4.833 -3.201 1.00 2.91 H new ATOM 276 N ASN A 18 76.453 3.686 -7.983 1.00 1.19 N ATOM 277 CA ASN A 18 76.225 4.880 -8.845 1.00 1.13 C ATOM 278 C ASN A 18 74.931 4.699 -9.639 1.00 0.92 C ATOM 279 O ASN A 18 74.186 5.635 -9.855 1.00 0.77 O ATOM 280 CB ASN A 18 77.432 4.929 -9.783 1.00 1.38 C ATOM 281 CG ASN A 18 78.518 5.817 -9.175 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.303 6.456 -8.164 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.686 5.884 -9.753 1.00 2.51 N ATOM 0 H ASN A 18 77.352 3.222 -8.111 1.00 1.19 H new ATOM 0 HA ASN A 18 76.126 5.801 -8.270 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.820 3.923 -9.946 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.133 5.317 -10.757 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.418 6.473 -9.356 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.867 5.348 -10.602 1.00 2.51 H new ATOM 290 N GLU A 19 74.654 3.498 -10.069 1.00 1.02 N ATOM 291 CA GLU A 19 73.404 3.252 -10.841 1.00 0.98 C ATOM 292 C GLU A 19 72.191 3.420 -9.923 1.00 0.83 C ATOM 293 O GLU A 19 71.215 4.052 -10.274 1.00 0.82 O ATOM 294 CB GLU A 19 73.513 1.807 -11.330 1.00 1.25 C ATOM 295 CG GLU A 19 73.461 1.781 -12.859 1.00 1.54 C ATOM 296 CD GLU A 19 74.187 0.537 -13.375 1.00 2.01 C ATOM 297 OE1 GLU A 19 74.150 -0.473 -12.691 1.00 2.48 O ATOM 298 OE2 GLU A 19 74.768 0.614 -14.445 1.00 2.60 O ATOM 0 H GLU A 19 75.240 2.677 -9.919 1.00 1.02 H new ATOM 0 HA GLU A 19 73.282 3.948 -11.671 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.444 1.362 -10.979 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.700 1.210 -10.918 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.425 1.777 -13.198 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.925 2.680 -13.264 1.00 1.54 H new ATOM 305 N PHE A 20 72.250 2.861 -8.744 1.00 0.83 N ATOM 306 CA PHE A 20 71.105 2.993 -7.800 1.00 0.78 C ATOM 307 C PHE A 20 70.788 4.473 -7.573 1.00 0.69 C ATOM 308 O PHE A 20 69.642 4.865 -7.476 1.00 0.74 O ATOM 309 CB PHE A 20 71.585 2.343 -6.501 1.00 0.94 C ATOM 310 CG PHE A 20 71.363 0.851 -6.568 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.532 0.170 -7.781 1.00 2.07 C ATOM 312 CD2 PHE A 20 70.989 0.148 -5.417 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.327 -1.214 -7.840 1.00 2.93 C ATOM 314 CE2 PHE A 20 70.785 -1.235 -5.477 1.00 2.88 C ATOM 315 CZ PHE A 20 70.953 -1.916 -6.688 1.00 3.19 C ATOM 0 H PHE A 20 73.041 2.320 -8.395 1.00 0.83 H new ATOM 0 HA PHE A 20 70.197 2.523 -8.177 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.642 2.557 -6.345 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.046 2.763 -5.652 1.00 0.94 H new ATOM 0 HD1 PHE A 20 71.820 0.712 -8.670 1.00 2.07 H new ATOM 0 HD2 PHE A 20 70.858 0.673 -4.482 1.00 1.96 H new ATOM 0 HE1 PHE A 20 71.457 -1.740 -8.774 1.00 2.93 H new ATOM 0 HE2 PHE A 20 70.498 -1.777 -4.588 1.00 2.88 H new ATOM 0 HZ PHE A 20 70.794 -2.983 -6.734 1.00 3.19 H new ATOM 325 N LYS A 21 71.797 5.298 -7.497 1.00 0.73 N ATOM 326 CA LYS A 21 71.554 6.752 -7.285 1.00 0.83 C ATOM 327 C LYS A 21 70.426 7.226 -8.204 1.00 0.81 C ATOM 328 O LYS A 21 69.396 7.687 -7.752 1.00 0.97 O ATOM 329 CB LYS A 21 72.872 7.433 -7.658 1.00 1.00 C ATOM 330 CG LYS A 21 72.871 8.871 -7.136 1.00 1.37 C ATOM 331 CD LYS A 21 74.299 9.285 -6.775 1.00 1.81 C ATOM 332 CE LYS A 21 75.109 9.498 -8.056 1.00 2.52 C ATOM 333 NZ LYS A 21 74.707 10.847 -8.544 1.00 3.32 N ATOM 0 H LYS A 21 72.778 5.028 -7.573 1.00 0.73 H new ATOM 0 HA LYS A 21 71.256 6.981 -6.262 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.711 6.882 -7.233 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.002 7.428 -8.740 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.467 9.543 -7.893 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.226 8.951 -6.261 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.285 10.201 -6.185 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.767 8.517 -6.160 1.00 1.81 H new ATOM 0 HE2 LYS A 21 76.180 9.452 -7.858 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.888 8.728 -8.796 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 75.495 11.274 -9.071 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.880 10.758 -9.169 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.465 11.452 -7.733 1.00 3.32 H new ATOM 347 N ALA A 22 70.612 7.111 -9.489 1.00 0.78 N ATOM 348 CA ALA A 22 69.549 7.548 -10.436 1.00 0.87 C ATOM 349 C ALA A 22 68.210 6.920 -10.041 1.00 0.81 C ATOM 350 O ALA A 22 67.178 7.561 -10.071 1.00 0.83 O ATOM 351 CB ALA A 22 69.998 7.035 -11.804 1.00 0.97 C ATOM 0 H ALA A 22 71.454 6.734 -9.924 1.00 0.78 H new ATOM 0 HA ALA A 22 69.411 8.629 -10.435 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.264 7.318 -12.558 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.964 7.471 -12.057 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.087 5.949 -11.774 1.00 0.97 H new ATOM 357 N ALA A 23 68.222 5.671 -9.663 1.00 0.80 N ATOM 358 CA ALA A 23 66.952 5.003 -9.258 1.00 0.81 C ATOM 359 C ALA A 23 66.435 5.623 -7.958 1.00 0.74 C ATOM 360 O ALA A 23 65.264 5.913 -7.819 1.00 0.77 O ATOM 361 CB ALA A 23 67.325 3.535 -9.045 1.00 0.89 C ATOM 0 H ALA A 23 69.055 5.084 -9.617 1.00 0.80 H new ATOM 0 HA ALA A 23 66.164 5.114 -10.003 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.440 2.975 -8.744 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.718 3.121 -9.974 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.083 3.462 -8.266 1.00 0.89 H new ATOM 367 N PHE A 24 67.303 5.837 -7.007 1.00 0.71 N ATOM 368 CA PHE A 24 66.863 6.446 -5.720 1.00 0.72 C ATOM 369 C PHE A 24 65.960 7.651 -5.997 1.00 0.71 C ATOM 370 O PHE A 24 64.962 7.857 -5.335 1.00 0.73 O ATOM 371 CB PHE A 24 68.158 6.890 -5.032 1.00 0.82 C ATOM 372 CG PHE A 24 67.837 7.859 -3.917 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.489 9.182 -4.217 1.00 1.81 C ATOM 374 CD2 PHE A 24 67.888 7.435 -2.584 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.192 10.079 -3.185 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.590 8.332 -1.551 1.00 1.88 C ATOM 377 CZ PHE A 24 67.241 9.654 -1.852 1.00 1.85 C ATOM 0 H PHE A 24 68.297 5.617 -7.066 1.00 0.71 H new ATOM 0 HA PHE A 24 66.292 5.753 -5.102 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.685 6.023 -4.633 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.823 7.361 -5.756 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.450 9.510 -5.245 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.157 6.415 -2.352 1.00 1.51 H new ATOM 0 HE1 PHE A 24 66.925 11.099 -3.417 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.629 8.004 -0.523 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.010 10.346 -1.056 1.00 1.85 H new ATOM 387 N ASP A 25 66.307 8.448 -6.970 1.00 0.81 N ATOM 388 CA ASP A 25 65.473 9.641 -7.292 1.00 0.97 C ATOM 389 C ASP A 25 64.147 9.210 -7.924 1.00 1.04 C ATOM 390 O ASP A 25 63.242 10.004 -8.089 1.00 1.23 O ATOM 391 CB ASP A 25 66.305 10.445 -8.292 1.00 1.18 C ATOM 392 CG ASP A 25 67.527 11.031 -7.583 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.342 11.905 -6.754 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.626 10.594 -7.883 1.00 2.18 O ATOM 0 H ASP A 25 67.132 8.325 -7.556 1.00 0.81 H new ATOM 0 HA ASP A 25 65.225 10.222 -6.403 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.621 9.805 -9.116 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.703 11.245 -8.723 1.00 1.18 H new ATOM 399 N ILE A 26 64.025 7.962 -8.280 1.00 0.99 N ATOM 400 CA ILE A 26 62.760 7.489 -8.905 1.00 1.18 C ATOM 401 C ILE A 26 61.730 7.130 -7.829 1.00 1.09 C ATOM 402 O ILE A 26 60.540 7.269 -8.029 1.00 1.23 O ATOM 403 CB ILE A 26 63.159 6.255 -9.703 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.169 6.669 -10.780 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.912 5.657 -10.354 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.231 5.602 -11.870 1.00 1.61 C ATOM 0 H ILE A 26 64.746 7.250 -8.165 1.00 0.99 H new ATOM 0 HA ILE A 26 62.299 8.251 -9.533 1.00 1.18 H new ATOM 0 HB ILE A 26 63.612 5.510 -9.050 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.881 7.627 -11.213 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.155 6.804 -10.334 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.190 4.773 -10.928 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.196 5.378 -9.581 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.460 6.393 -11.019 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.950 5.902 -12.632 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.540 4.653 -11.433 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.247 5.489 -12.324 1.00 1.61 H new ATOM 418 N PHE A 27 62.175 6.666 -6.691 1.00 0.94 N ATOM 419 CA PHE A 27 61.215 6.299 -5.613 1.00 0.95 C ATOM 420 C PHE A 27 60.733 7.558 -4.884 1.00 0.79 C ATOM 421 O PHE A 27 59.623 7.616 -4.394 1.00 0.87 O ATOM 422 CB PHE A 27 62.014 5.402 -4.668 1.00 1.05 C ATOM 423 CG PHE A 27 62.801 4.393 -5.472 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.147 3.568 -6.395 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.186 4.281 -5.294 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.875 2.634 -7.141 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.915 3.347 -6.040 1.00 2.24 C ATOM 428 CZ PHE A 27 64.260 2.522 -6.962 1.00 1.91 C ATOM 0 H PHE A 27 63.159 6.526 -6.463 1.00 0.94 H new ATOM 0 HA PHE A 27 60.327 5.798 -5.998 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.689 6.006 -4.062 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.341 4.889 -3.981 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.079 3.652 -6.532 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.692 4.915 -4.581 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.369 2.000 -7.854 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.983 3.263 -5.904 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.822 1.799 -7.535 1.00 1.91 H new ATOM 438 N VAL A 28 61.561 8.565 -4.807 1.00 0.76 N ATOM 439 CA VAL A 28 61.152 9.816 -4.109 1.00 0.78 C ATOM 440 C VAL A 28 60.194 10.629 -4.984 1.00 0.97 C ATOM 441 O VAL A 28 59.763 11.702 -4.614 1.00 1.39 O ATOM 442 CB VAL A 28 62.454 10.582 -3.889 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.508 9.644 -3.301 1.00 1.33 C ATOM 444 CG2 VAL A 28 62.953 11.135 -5.226 1.00 1.34 C ATOM 0 H VAL A 28 62.503 8.575 -5.198 1.00 0.76 H new ATOM 0 HA VAL A 28 60.629 9.615 -3.174 1.00 0.78 H new ATOM 0 HB VAL A 28 62.276 11.406 -3.198 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.437 10.193 -3.145 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.154 9.251 -2.348 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.686 8.819 -3.990 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.883 11.682 -5.069 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.129 10.311 -5.918 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.203 11.806 -5.645 1.00 1.34 H new ATOM 454 N LEU A 29 59.857 10.128 -6.141 1.00 1.11 N ATOM 455 CA LEU A 29 58.927 10.882 -7.031 1.00 1.39 C ATOM 456 C LEU A 29 57.740 11.413 -6.221 1.00 1.56 C ATOM 457 O LEU A 29 57.197 12.459 -6.512 1.00 1.98 O ATOM 458 CB LEU A 29 58.459 9.864 -8.071 1.00 1.45 C ATOM 459 CG LEU A 29 58.829 10.362 -9.470 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.344 10.550 -9.562 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.381 9.333 -10.510 1.00 2.41 C ATOM 0 H LEU A 29 60.183 9.234 -6.508 1.00 1.11 H new ATOM 0 HA LEU A 29 59.405 11.744 -7.496 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.923 8.896 -7.883 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.381 9.721 -7.997 1.00 1.45 H new ATOM 0 HG LEU A 29 58.333 11.314 -9.660 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.607 10.905 -10.559 1.00 2.28 H new ATOM 0 HD12 LEU A 29 60.666 11.281 -8.820 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.841 9.598 -9.373 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.644 9.686 -11.507 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.878 8.382 -10.319 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.301 9.197 -10.446 1.00 2.41 H new ATOM 473 N GLY A 30 57.335 10.700 -5.206 1.00 1.92 N ATOM 474 CA GLY A 30 56.187 11.165 -4.377 1.00 2.16 C ATOM 475 C GLY A 30 56.711 11.756 -3.067 1.00 1.95 C ATOM 476 O GLY A 30 55.967 11.974 -2.131 1.00 2.01 O ATOM 0 H GLY A 30 57.750 9.815 -4.915 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.611 11.913 -4.921 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.514 10.333 -4.170 1.00 2.16 H new ATOM 480 N ALA A 31 57.988 12.015 -2.990 1.00 1.94 N ATOM 481 CA ALA A 31 58.560 12.591 -1.739 1.00 1.87 C ATOM 482 C ALA A 31 58.495 14.120 -1.779 1.00 2.03 C ATOM 483 O ALA A 31 58.387 14.719 -2.831 1.00 2.28 O ATOM 484 CB ALA A 31 60.013 12.116 -1.715 1.00 1.50 C ATOM 0 H ALA A 31 58.660 11.853 -3.740 1.00 1.94 H new ATOM 0 HA ALA A 31 58.012 12.276 -0.851 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.506 12.499 -0.822 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.039 11.026 -1.705 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.531 12.484 -2.601 1.00 1.50 H new ATOM 490 N GLU A 32 58.559 14.756 -0.641 1.00 2.22 N ATOM 491 CA GLU A 32 58.499 16.246 -0.614 1.00 2.52 C ATOM 492 C GLU A 32 59.898 16.838 -0.814 1.00 2.19 C ATOM 493 O GLU A 32 60.099 17.718 -1.628 1.00 2.44 O ATOM 494 CB GLU A 32 57.961 16.598 0.774 1.00 3.02 C ATOM 495 CG GLU A 32 56.637 15.868 1.012 1.00 3.65 C ATOM 496 CD GLU A 32 56.761 14.979 2.250 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.598 15.275 3.087 1.00 4.40 O ATOM 498 OE2 GLU A 32 56.017 14.017 2.342 1.00 4.34 O ATOM 0 H GLU A 32 58.650 14.309 0.271 1.00 2.22 H new ATOM 0 HA GLU A 32 57.869 16.646 -1.408 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.686 16.316 1.538 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.814 17.675 0.856 1.00 3.02 H new ATOM 0 HG2 GLU A 32 55.831 16.589 1.148 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.381 15.264 0.142 1.00 3.65 H new ATOM 505 N ASP A 33 60.866 16.365 -0.078 1.00 1.88 N ATOM 506 CA ASP A 33 62.249 16.906 -0.228 1.00 1.82 C ATOM 507 C ASP A 33 63.120 15.926 -1.019 1.00 1.49 C ATOM 508 O ASP A 33 64.109 16.305 -1.616 1.00 1.70 O ATOM 509 CB ASP A 33 62.774 17.065 1.200 1.00 2.02 C ATOM 510 CG ASP A 33 62.593 15.752 1.964 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.231 14.770 1.338 1.00 2.98 O ATOM 512 OD2 ASP A 33 62.820 15.753 3.162 1.00 2.79 O ATOM 0 H ASP A 33 60.761 15.629 0.620 1.00 1.88 H new ATOM 0 HA ASP A 33 62.264 17.850 -0.772 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.827 17.344 1.182 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.240 17.869 1.707 1.00 2.02 H new ATOM 517 N GLY A 34 62.763 14.671 -1.030 1.00 1.25 N ATOM 518 CA GLY A 34 63.573 13.673 -1.785 1.00 1.06 C ATOM 519 C GLY A 34 63.955 12.517 -0.860 1.00 0.97 C ATOM 520 O GLY A 34 65.019 12.503 -0.274 1.00 1.19 O ATOM 0 H GLY A 34 61.946 14.294 -0.549 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.005 13.298 -2.637 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.471 14.145 -2.184 1.00 1.06 H new ATOM 524 N CYS A 35 63.096 11.544 -0.722 1.00 0.83 N ATOM 525 CA CYS A 35 63.413 10.390 0.166 1.00 0.79 C ATOM 526 C CYS A 35 62.669 9.137 -0.305 1.00 0.72 C ATOM 527 O CYS A 35 61.708 9.216 -1.044 1.00 0.75 O ATOM 528 CB CYS A 35 62.930 10.812 1.554 1.00 0.83 C ATOM 529 SG CYS A 35 64.246 11.721 2.401 1.00 1.87 S ATOM 0 H CYS A 35 62.189 11.498 -1.186 1.00 0.83 H new ATOM 0 HA CYS A 35 64.476 10.147 0.161 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.040 11.436 1.467 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.648 9.934 2.135 1.00 0.83 H new ATOM 0 HG CYS A 35 64.984 12.334 1.524 1.00 1.87 H new ATOM 535 N ILE A 36 63.104 7.981 0.118 1.00 0.68 N ATOM 536 CA ILE A 36 62.418 6.724 -0.308 1.00 0.69 C ATOM 537 C ILE A 36 61.750 6.060 0.900 1.00 0.78 C ATOM 538 O ILE A 36 62.140 4.994 1.329 1.00 0.91 O ATOM 539 CB ILE A 36 63.521 5.819 -0.873 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.589 6.661 -1.580 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.913 4.842 -1.883 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.709 5.745 -2.076 1.00 0.76 C ATOM 0 H ILE A 36 63.903 7.851 0.739 1.00 0.68 H new ATOM 0 HA ILE A 36 61.640 6.915 -1.048 1.00 0.69 H new ATOM 0 HB ILE A 36 63.979 5.271 -0.050 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.147 7.201 -2.418 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.991 7.408 -0.896 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.696 4.199 -2.284 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.159 4.230 -1.388 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.450 5.401 -2.696 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.470 6.341 -2.579 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.156 5.226 -1.229 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.300 5.015 -2.774 1.00 0.76 H new ATOM 554 N SER A 37 60.748 6.687 1.453 1.00 0.79 N ATOM 555 CA SER A 37 60.055 6.097 2.635 1.00 0.91 C ATOM 556 C SER A 37 59.713 4.629 2.375 1.00 0.85 C ATOM 557 O SER A 37 59.941 4.108 1.300 1.00 0.92 O ATOM 558 CB SER A 37 58.779 6.922 2.799 1.00 1.09 C ATOM 559 OG SER A 37 57.933 6.700 1.678 1.00 1.94 O ATOM 0 H SER A 37 60.378 7.584 1.137 1.00 0.79 H new ATOM 0 HA SER A 37 60.677 6.123 3.530 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.266 6.641 3.719 1.00 1.09 H new ATOM 0 HB3 SER A 37 59.024 7.981 2.881 1.00 1.09 H new ATOM 0 HG SER A 37 57.112 7.226 1.779 1.00 1.94 H new ATOM 565 N THR A 38 59.166 3.957 3.351 1.00 0.88 N ATOM 566 CA THR A 38 58.806 2.522 3.162 1.00 1.02 C ATOM 567 C THR A 38 57.642 2.395 2.177 1.00 1.13 C ATOM 568 O THR A 38 57.655 1.567 1.288 1.00 1.48 O ATOM 569 CB THR A 38 58.389 2.032 4.550 1.00 1.12 C ATOM 570 OG1 THR A 38 57.102 2.546 4.863 1.00 1.47 O ATOM 571 CG2 THR A 38 59.400 2.514 5.591 1.00 1.25 C ATOM 0 H THR A 38 58.952 4.340 4.272 1.00 0.88 H new ATOM 0 HA THR A 38 59.632 1.939 2.755 1.00 1.02 H new ATOM 0 HB THR A 38 58.359 0.942 4.557 1.00 1.12 H new ATOM 0 HG1 THR A 38 56.832 2.232 5.751 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.100 2.164 6.579 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.387 2.119 5.350 1.00 1.25 H new ATOM 0 HG23 THR A 38 59.434 3.603 5.588 1.00 1.25 H new ATOM 579 N LYS A 39 56.634 3.211 2.330 1.00 1.09 N ATOM 580 CA LYS A 39 55.468 3.135 1.403 1.00 1.33 C ATOM 581 C LYS A 39 55.951 3.017 -0.043 1.00 1.20 C ATOM 582 O LYS A 39 55.403 2.273 -0.832 1.00 1.45 O ATOM 583 CB LYS A 39 54.710 4.446 1.611 1.00 1.57 C ATOM 584 CG LYS A 39 53.405 4.168 2.358 1.00 2.27 C ATOM 585 CD LYS A 39 52.229 4.265 1.385 1.00 2.86 C ATOM 586 CE LYS A 39 51.425 2.963 1.424 1.00 3.52 C ATOM 587 NZ LYS A 39 50.961 2.756 0.025 1.00 4.37 N ATOM 0 H LYS A 39 56.567 3.925 3.055 1.00 1.09 H new ATOM 0 HA LYS A 39 54.839 2.266 1.599 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.323 5.147 2.177 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.498 4.913 0.649 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.436 3.176 2.809 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.279 4.884 3.170 1.00 2.27 H new ATOM 0 HD2 LYS A 39 51.591 5.107 1.652 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.594 4.450 0.375 1.00 2.86 H new ATOM 0 HE2 LYS A 39 52.040 2.129 1.764 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.583 3.039 2.112 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.401 1.881 -0.029 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.373 3.562 -0.269 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.784 2.680 -0.606 1.00 4.37 H new ATOM 601 N GLU A 40 56.974 3.744 -0.398 1.00 0.96 N ATOM 602 CA GLU A 40 57.491 3.671 -1.793 1.00 0.95 C ATOM 603 C GLU A 40 58.687 2.718 -1.860 1.00 0.84 C ATOM 604 O GLU A 40 59.688 3.004 -2.488 1.00 0.95 O ATOM 605 CB GLU A 40 57.919 5.099 -2.132 1.00 1.08 C ATOM 606 CG GLU A 40 56.963 5.683 -3.174 1.00 1.33 C ATOM 607 CD GLU A 40 55.914 6.552 -2.477 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.940 6.614 -1.259 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.102 7.139 -3.173 1.00 1.99 O ATOM 0 H GLU A 40 57.474 4.385 0.218 1.00 0.96 H new ATOM 0 HA GLU A 40 56.745 3.295 -2.493 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.914 5.715 -1.233 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.939 5.103 -2.516 1.00 1.08 H new ATOM 0 HG2 GLU A 40 57.519 6.277 -3.900 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.476 4.879 -3.726 1.00 1.33 H new ATOM 616 N LEU A 41 58.590 1.588 -1.216 1.00 0.81 N ATOM 617 CA LEU A 41 59.718 0.613 -1.239 1.00 0.75 C ATOM 618 C LEU A 41 59.239 -0.741 -1.771 1.00 0.77 C ATOM 619 O LEU A 41 59.905 -1.379 -2.562 1.00 0.77 O ATOM 620 CB LEU A 41 60.167 0.491 0.218 1.00 0.82 C ATOM 621 CG LEU A 41 61.510 -0.239 0.280 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.315 -1.702 -0.123 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.494 0.428 -0.683 1.00 1.20 C ATOM 0 H LEU A 41 57.777 1.297 -0.674 1.00 0.81 H new ATOM 0 HA LEU A 41 60.530 0.938 -1.889 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.258 1.481 0.665 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.419 -0.052 0.796 1.00 0.82 H new ATOM 0 HG LEU A 41 61.904 -0.192 1.295 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.272 -2.222 -0.079 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.612 -2.177 0.561 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.922 -1.750 -1.139 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.452 -0.090 -0.641 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.099 0.379 -1.698 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.633 1.471 -0.397 1.00 1.20 H new ATOM 635 N GLY A 42 58.087 -1.184 -1.346 1.00 0.88 N ATOM 636 CA GLY A 42 57.568 -2.495 -1.830 1.00 1.02 C ATOM 637 C GLY A 42 57.681 -2.559 -3.354 1.00 0.99 C ATOM 638 O GLY A 42 58.481 -3.295 -3.896 1.00 1.11 O ATOM 0 H GLY A 42 57.483 -0.695 -0.685 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.133 -3.311 -1.379 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.529 -2.621 -1.526 1.00 1.02 H new ATOM 642 N LYS A 43 56.887 -1.792 -4.051 1.00 0.91 N ATOM 643 CA LYS A 43 56.952 -1.810 -5.541 1.00 1.00 C ATOM 644 C LYS A 43 58.395 -1.608 -6.009 1.00 0.84 C ATOM 645 O LYS A 43 58.822 -2.172 -6.996 1.00 0.89 O ATOM 646 CB LYS A 43 56.074 -0.641 -5.990 1.00 1.12 C ATOM 647 CG LYS A 43 56.782 0.679 -5.677 1.00 1.32 C ATOM 648 CD LYS A 43 55.808 1.843 -5.881 1.00 1.85 C ATOM 649 CE LYS A 43 56.510 3.161 -5.545 1.00 2.24 C ATOM 650 NZ LYS A 43 55.455 4.203 -5.681 1.00 2.80 N ATOM 0 H LYS A 43 56.197 -1.154 -3.654 1.00 0.91 H new ATOM 0 HA LYS A 43 56.613 -2.758 -5.958 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.872 -0.713 -7.059 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.111 -0.679 -5.481 1.00 1.12 H new ATOM 0 HG2 LYS A 43 57.148 0.673 -4.650 1.00 1.32 H new ATOM 0 HG3 LYS A 43 57.651 0.800 -6.324 1.00 1.32 H new ATOM 0 HD2 LYS A 43 55.455 1.859 -6.912 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.932 1.713 -5.246 1.00 1.85 H new ATOM 0 HE2 LYS A 43 56.920 3.144 -4.535 1.00 2.24 H new ATOM 0 HE3 LYS A 43 57.342 3.350 -6.224 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 55.896 5.114 -5.922 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 54.792 3.929 -6.434 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 54.940 4.295 -4.782 1.00 2.80 H new ATOM 664 N VAL A 44 59.150 -0.807 -5.308 1.00 0.75 N ATOM 665 CA VAL A 44 60.563 -0.572 -5.715 1.00 0.68 C ATOM 666 C VAL A 44 61.351 -1.883 -5.659 1.00 0.68 C ATOM 667 O VAL A 44 61.971 -2.288 -6.622 1.00 0.76 O ATOM 668 CB VAL A 44 61.111 0.428 -4.697 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.607 0.634 -4.941 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.382 1.765 -4.852 1.00 1.70 C ATOM 0 H VAL A 44 58.849 -0.306 -4.472 1.00 0.75 H new ATOM 0 HA VAL A 44 60.642 -0.196 -6.735 1.00 0.68 H new ATOM 0 HB VAL A 44 60.955 0.043 -3.689 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.999 1.347 -4.216 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.128 -0.317 -4.833 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.762 1.019 -5.949 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.772 2.479 -4.126 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.538 2.150 -5.860 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.315 1.620 -4.681 1.00 1.70 H new ATOM 680 N MET A 45 61.329 -2.552 -4.539 1.00 0.79 N ATOM 681 CA MET A 45 62.074 -3.838 -4.426 1.00 0.99 C ATOM 682 C MET A 45 61.785 -4.719 -5.644 1.00 1.03 C ATOM 683 O MET A 45 62.624 -5.478 -6.086 1.00 1.16 O ATOM 684 CB MET A 45 61.546 -4.492 -3.149 1.00 1.26 C ATOM 685 CG MET A 45 62.333 -3.970 -1.947 1.00 1.54 C ATOM 686 SD MET A 45 63.707 -5.093 -1.591 1.00 2.11 S ATOM 687 CE MET A 45 65.010 -3.839 -1.520 1.00 1.74 C ATOM 0 H MET A 45 60.828 -2.264 -3.698 1.00 0.79 H new ATOM 0 HA MET A 45 63.153 -3.691 -4.388 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.486 -4.272 -3.026 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.641 -5.576 -3.217 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.712 -2.969 -2.154 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.680 -3.890 -1.078 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.965 -4.319 -1.307 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.069 -3.321 -2.477 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.781 -3.121 -0.733 1.00 1.74 H new ATOM 697 N ARG A 46 60.604 -4.620 -6.191 1.00 1.05 N ATOM 698 CA ARG A 46 60.264 -5.449 -7.383 1.00 1.22 C ATOM 699 C ARG A 46 61.084 -4.987 -8.590 1.00 1.26 C ATOM 700 O ARG A 46 61.541 -5.785 -9.385 1.00 1.51 O ATOM 701 CB ARG A 46 58.773 -5.210 -7.623 1.00 1.28 C ATOM 702 CG ARG A 46 57.986 -5.593 -6.368 1.00 1.46 C ATOM 703 CD ARG A 46 57.587 -7.068 -6.448 1.00 1.98 C ATOM 704 NE ARG A 46 56.404 -7.097 -7.351 1.00 2.34 N ATOM 705 CZ ARG A 46 55.203 -6.989 -6.855 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.835 -7.750 -5.861 1.00 3.34 N ATOM 707 NH2 ARG A 46 54.368 -6.119 -7.354 1.00 3.26 N ATOM 0 H ARG A 46 59.861 -4.002 -5.865 1.00 1.05 H new ATOM 0 HA ARG A 46 60.484 -6.506 -7.231 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.597 -4.163 -7.870 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.432 -5.800 -8.473 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.591 -5.416 -5.478 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.097 -4.969 -6.278 1.00 1.46 H new ATOM 0 HD2 ARG A 46 58.401 -7.676 -6.843 1.00 1.98 H new ATOM 0 HD3 ARG A 46 57.342 -7.465 -5.463 1.00 1.98 H new ATOM 0 HE ARG A 46 56.533 -7.201 -8.357 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.487 -8.430 -5.471 1.00 3.34 H new ATOM 0 HH12 ARG A 46 53.895 -7.664 -5.474 1.00 3.34 H new ATOM 0 HH21 ARG A 46 54.655 -5.524 -8.131 1.00 3.26 H new ATOM 0 HH22 ARG A 46 53.428 -6.034 -6.967 1.00 3.26 H new ATOM 721 N MET A 47 61.272 -3.704 -8.733 1.00 1.11 N ATOM 722 CA MET A 47 62.063 -3.191 -9.888 1.00 1.26 C ATOM 723 C MET A 47 63.507 -3.696 -9.806 1.00 1.19 C ATOM 724 O MET A 47 63.981 -4.393 -10.680 1.00 1.31 O ATOM 725 CB MET A 47 62.019 -1.668 -9.753 1.00 1.28 C ATOM 726 CG MET A 47 60.572 -1.188 -9.871 1.00 1.46 C ATOM 727 SD MET A 47 60.434 -0.018 -11.245 1.00 1.99 S ATOM 728 CE MET A 47 61.333 1.349 -10.472 1.00 2.19 C ATOM 0 H MET A 47 60.913 -2.989 -8.101 1.00 1.11 H new ATOM 0 HA MET A 47 61.663 -3.527 -10.845 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.437 -1.365 -8.793 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.631 -1.206 -10.527 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.908 -2.037 -10.034 1.00 1.46 H new ATOM 0 HG3 MET A 47 60.258 -0.712 -8.942 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.161 2.264 -11.039 1.00 2.19 H new ATOM 0 HE2 MET A 47 60.981 1.484 -9.449 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.399 1.124 -10.462 1.00 2.19 H new ATOM 738 N LEU A 48 64.207 -3.348 -8.761 1.00 1.09 N ATOM 739 CA LEU A 48 65.619 -3.807 -8.624 1.00 1.18 C ATOM 740 C LEU A 48 65.711 -5.316 -8.867 1.00 1.51 C ATOM 741 O LEU A 48 66.194 -5.760 -9.890 1.00 1.89 O ATOM 742 CB LEU A 48 66.007 -3.471 -7.184 1.00 1.18 C ATOM 743 CG LEU A 48 65.872 -1.964 -6.955 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.544 -1.589 -5.634 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.551 -1.209 -8.100 1.00 1.70 C ATOM 0 H LEU A 48 63.863 -2.766 -7.997 1.00 1.09 H new ATOM 0 HA LEU A 48 66.280 -3.329 -9.346 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.367 -4.014 -6.488 1.00 1.18 H new ATOM 0 HB3 LEU A 48 67.031 -3.788 -6.989 1.00 1.18 H new ATOM 0 HG LEU A 48 64.816 -1.696 -6.918 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.449 -0.516 -5.469 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.063 -2.126 -4.816 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.600 -1.858 -5.674 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.454 -0.136 -7.936 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.607 -1.477 -8.137 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.076 -1.476 -9.044 1.00 1.70 H new ATOM 757 N GLY A 49 65.253 -6.109 -7.935 1.00 1.56 N ATOM 758 CA GLY A 49 65.317 -7.586 -8.120 1.00 1.97 C ATOM 759 C GLY A 49 65.024 -8.289 -6.793 1.00 1.69 C ATOM 760 O GLY A 49 65.635 -9.284 -6.460 1.00 1.87 O ATOM 0 H GLY A 49 64.839 -5.798 -7.056 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.595 -7.899 -8.875 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.303 -7.873 -8.484 1.00 1.97 H new ATOM 764 N GLN A 50 64.092 -7.784 -6.033 1.00 1.38 N ATOM 765 CA GLN A 50 63.761 -8.431 -4.730 1.00 1.26 C ATOM 766 C GLN A 50 62.245 -8.533 -4.559 1.00 1.19 C ATOM 767 O GLN A 50 61.488 -7.877 -5.245 1.00 1.25 O ATOM 768 CB GLN A 50 64.356 -7.513 -3.662 1.00 1.39 C ATOM 769 CG GLN A 50 65.882 -7.525 -3.769 1.00 1.69 C ATOM 770 CD GLN A 50 66.465 -8.381 -2.643 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.738 -8.900 -1.822 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.757 -8.551 -2.570 1.00 2.76 N ATOM 0 H GLN A 50 63.545 -6.952 -6.256 1.00 1.38 H new ATOM 0 HA GLN A 50 64.159 -9.444 -4.664 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.980 -6.498 -3.790 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.048 -7.844 -2.670 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.186 -7.922 -4.737 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.270 -6.508 -3.706 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.369 -8.115 -3.260 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.155 -9.120 -1.823 1.00 2.76 H new ATOM 781 N ASN A 51 61.797 -9.350 -3.646 1.00 1.22 N ATOM 782 CA ASN A 51 60.328 -9.492 -3.429 1.00 1.29 C ATOM 783 C ASN A 51 60.028 -9.627 -1.935 1.00 1.25 C ATOM 784 O ASN A 51 59.613 -10.671 -1.476 1.00 1.41 O ATOM 785 CB ASN A 51 59.936 -10.769 -4.173 1.00 1.54 C ATOM 786 CG ASN A 51 60.371 -10.662 -5.636 1.00 1.88 C ATOM 787 OD1 ASN A 51 60.273 -9.609 -6.234 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.848 -11.715 -6.241 1.00 2.57 N ATOM 0 H ASN A 51 62.383 -9.925 -3.041 1.00 1.22 H new ATOM 0 HA ASN A 51 59.772 -8.627 -3.789 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.406 -11.634 -3.705 1.00 1.54 H new ATOM 0 HB3 ASN A 51 58.858 -10.921 -4.113 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.139 -11.654 -7.217 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.930 -12.599 -5.738 1.00 2.57 H new ATOM 795 N PRO A 52 60.249 -8.555 -1.226 1.00 1.15 N ATOM 796 CA PRO A 52 60.001 -8.544 0.234 1.00 1.20 C ATOM 797 C PRO A 52 58.497 -8.528 0.519 1.00 1.33 C ATOM 798 O PRO A 52 57.684 -8.540 -0.385 1.00 1.45 O ATOM 799 CB PRO A 52 60.660 -7.249 0.699 1.00 1.19 C ATOM 800 CG PRO A 52 60.673 -6.364 -0.508 1.00 1.20 C ATOM 801 CD PRO A 52 60.748 -7.264 -1.714 1.00 1.14 C ATOM 0 HA PRO A 52 60.396 -9.422 0.744 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.101 -6.793 1.516 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.670 -7.430 1.066 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.775 -5.747 -0.543 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.526 -5.686 -0.480 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.138 -6.884 -2.534 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.769 -7.346 -2.088 1.00 1.14 H new ATOM 809 N THR A 53 58.122 -8.503 1.767 1.00 1.39 N ATOM 810 CA THR A 53 56.672 -8.488 2.113 1.00 1.58 C ATOM 811 C THR A 53 56.295 -7.143 2.741 1.00 1.47 C ATOM 812 O THR A 53 57.156 -6.361 3.092 1.00 1.27 O ATOM 813 CB THR A 53 56.501 -9.624 3.123 1.00 1.77 C ATOM 814 OG1 THR A 53 57.593 -9.614 4.033 1.00 1.69 O ATOM 815 CG2 THR A 53 56.462 -10.962 2.383 1.00 1.97 C ATOM 0 H THR A 53 58.758 -8.492 2.565 1.00 1.39 H new ATOM 0 HA THR A 53 56.032 -8.619 1.240 1.00 1.58 H new ATOM 0 HB THR A 53 55.569 -9.488 3.672 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.099 -10.449 3.946 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.340 -11.772 3.102 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.625 -10.967 1.685 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.393 -11.101 1.834 1.00 1.97 H new ATOM 823 N PRO A 54 55.014 -6.920 2.866 1.00 1.64 N ATOM 824 CA PRO A 54 54.520 -5.655 3.463 1.00 1.63 C ATOM 825 C PRO A 54 54.818 -5.630 4.964 1.00 1.55 C ATOM 826 O PRO A 54 54.851 -4.585 5.584 1.00 1.47 O ATOM 827 CB PRO A 54 53.017 -5.696 3.198 1.00 1.92 C ATOM 828 CG PRO A 54 52.692 -7.148 3.050 1.00 2.08 C ATOM 829 CD PRO A 54 53.916 -7.809 2.471 1.00 1.93 C ATOM 0 HA PRO A 54 54.991 -4.765 3.046 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.459 -5.248 4.020 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.759 -5.140 2.297 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.434 -7.587 4.014 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.831 -7.287 2.396 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.053 -8.815 2.868 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.846 -7.901 1.387 1.00 1.93 H new ATOM 837 N GLU A 55 55.047 -6.774 5.550 1.00 1.61 N ATOM 838 CA GLU A 55 55.354 -6.817 7.008 1.00 1.58 C ATOM 839 C GLU A 55 56.831 -6.484 7.237 1.00 1.42 C ATOM 840 O GLU A 55 57.175 -5.690 8.089 1.00 1.36 O ATOM 841 CB GLU A 55 55.052 -8.254 7.436 1.00 1.74 C ATOM 842 CG GLU A 55 54.603 -8.271 8.897 1.00 2.16 C ATOM 843 CD GLU A 55 54.841 -9.662 9.488 1.00 2.56 C ATOM 844 OE1 GLU A 55 55.792 -10.304 9.076 1.00 2.83 O ATOM 845 OE2 GLU A 55 54.068 -10.061 10.343 1.00 3.10 O ATOM 0 H GLU A 55 55.035 -7.680 5.082 1.00 1.61 H new ATOM 0 HA GLU A 55 54.770 -6.095 7.579 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.274 -8.677 6.801 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.939 -8.875 7.310 1.00 1.74 H new ATOM 0 HG2 GLU A 55 55.154 -7.523 9.467 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.547 -8.010 8.967 1.00 2.16 H new ATOM 852 N GLU A 56 57.704 -7.085 6.474 1.00 1.38 N ATOM 853 CA GLU A 56 59.159 -6.801 6.635 1.00 1.26 C ATOM 854 C GLU A 56 59.478 -5.405 6.095 1.00 1.14 C ATOM 855 O GLU A 56 60.374 -4.734 6.565 1.00 1.07 O ATOM 856 CB GLU A 56 59.860 -7.872 5.797 1.00 1.32 C ATOM 857 CG GLU A 56 60.407 -8.968 6.715 1.00 2.10 C ATOM 858 CD GLU A 56 59.694 -10.288 6.416 1.00 2.79 C ATOM 859 OE1 GLU A 56 59.494 -10.581 5.248 1.00 3.18 O ATOM 860 OE2 GLU A 56 59.361 -10.986 7.361 1.00 3.40 O ATOM 0 H GLU A 56 57.472 -7.761 5.746 1.00 1.38 H new ATOM 0 HA GLU A 56 59.478 -6.823 7.677 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.161 -8.301 5.079 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.672 -7.425 5.224 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.481 -9.080 6.565 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.258 -8.691 7.759 1.00 2.10 H new ATOM 867 N LEU A 57 58.746 -4.971 5.106 1.00 1.17 N ATOM 868 CA LEU A 57 58.992 -3.622 4.519 1.00 1.13 C ATOM 869 C LEU A 57 59.273 -2.594 5.621 1.00 1.06 C ATOM 870 O LEU A 57 60.372 -2.090 5.746 1.00 1.02 O ATOM 871 CB LEU A 57 57.696 -3.275 3.785 1.00 1.24 C ATOM 872 CG LEU A 57 58.019 -2.478 2.521 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.930 -3.396 1.301 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.016 -1.333 2.372 1.00 1.87 C ATOM 0 H LEU A 57 57.984 -5.495 4.677 1.00 1.17 H new ATOM 0 HA LEU A 57 59.859 -3.615 3.858 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.159 -4.187 3.525 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.042 -2.694 4.436 1.00 1.24 H new ATOM 0 HG LEU A 57 59.028 -2.071 2.595 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.160 -2.827 0.400 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.644 -4.213 1.407 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.922 -3.803 1.225 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.245 -0.764 1.471 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.008 -1.740 2.298 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.080 -0.678 3.241 1.00 1.87 H new ATOM 886 N GLN A 58 58.286 -2.271 6.412 1.00 1.09 N ATOM 887 CA GLN A 58 58.493 -1.265 7.495 1.00 1.08 C ATOM 888 C GLN A 58 59.326 -1.858 8.637 1.00 1.04 C ATOM 889 O GLN A 58 59.834 -1.143 9.477 1.00 1.05 O ATOM 890 CB GLN A 58 57.087 -0.918 7.984 1.00 1.15 C ATOM 891 CG GLN A 58 57.182 0.072 9.147 1.00 1.39 C ATOM 892 CD GLN A 58 58.014 1.282 8.719 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.482 2.250 8.212 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.304 1.269 8.904 1.00 1.88 N ATOM 0 H GLN A 58 57.345 -2.660 6.356 1.00 1.09 H new ATOM 0 HA GLN A 58 59.034 -0.389 7.138 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.504 -0.486 7.171 1.00 1.15 H new ATOM 0 HB3 GLN A 58 56.568 -1.822 8.303 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.185 0.391 9.449 1.00 1.39 H new ATOM 0 HG3 GLN A 58 57.638 -0.409 10.012 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.750 0.456 9.330 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.868 2.071 8.623 1.00 1.88 H new ATOM 903 N GLU A 59 59.469 -3.153 8.680 1.00 1.07 N ATOM 904 CA GLU A 59 60.268 -3.773 9.776 1.00 1.09 C ATOM 905 C GLU A 59 61.766 -3.636 9.484 1.00 1.07 C ATOM 906 O GLU A 59 62.545 -3.281 10.347 1.00 1.08 O ATOM 907 CB GLU A 59 59.855 -5.245 9.790 1.00 1.17 C ATOM 908 CG GLU A 59 59.332 -5.614 11.179 1.00 1.28 C ATOM 909 CD GLU A 59 60.426 -6.343 11.961 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.975 -7.294 11.429 1.00 2.48 O ATOM 911 OE2 GLU A 59 60.699 -5.935 13.079 1.00 2.18 O ATOM 0 H GLU A 59 59.070 -3.807 8.007 1.00 1.07 H new ATOM 0 HA GLU A 59 60.088 -3.293 10.738 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.085 -5.425 9.040 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.706 -5.875 9.531 1.00 1.17 H new ATOM 0 HG2 GLU A 59 59.026 -4.715 11.714 1.00 1.28 H new ATOM 0 HG3 GLU A 59 58.450 -6.248 11.090 1.00 1.28 H new ATOM 918 N MET A 60 62.174 -3.915 8.278 1.00 1.08 N ATOM 919 CA MET A 60 63.621 -3.803 7.935 1.00 1.09 C ATOM 920 C MET A 60 64.013 -2.334 7.754 1.00 1.10 C ATOM 921 O MET A 60 65.010 -1.876 8.278 1.00 1.47 O ATOM 922 CB MET A 60 63.775 -4.566 6.620 1.00 1.09 C ATOM 923 CG MET A 60 63.526 -6.056 6.866 1.00 1.42 C ATOM 924 SD MET A 60 65.020 -6.809 7.555 1.00 1.89 S ATOM 925 CE MET A 60 65.736 -7.366 5.989 1.00 1.71 C ATOM 0 H MET A 60 61.569 -4.216 7.514 1.00 1.08 H new ATOM 0 HA MET A 60 64.263 -4.206 8.718 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.070 -4.185 5.881 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.775 -4.415 6.214 1.00 1.09 H new ATOM 0 HG2 MET A 60 62.689 -6.188 7.552 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.254 -6.549 5.933 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.684 -7.869 6.181 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.050 -8.058 5.501 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.906 -6.507 5.341 1.00 1.71 H new ATOM 935 N ILE A 61 63.235 -1.590 7.015 1.00 0.91 N ATOM 936 CA ILE A 61 63.564 -0.151 6.800 1.00 0.95 C ATOM 937 C ILE A 61 63.726 0.563 8.147 1.00 0.94 C ATOM 938 O ILE A 61 64.726 1.203 8.404 1.00 1.06 O ATOM 939 CB ILE A 61 62.372 0.412 6.022 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.512 0.035 4.545 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.339 1.936 6.154 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.157 0.179 3.850 1.00 1.56 C ATOM 0 H ILE A 61 62.387 -1.916 6.551 1.00 0.91 H new ATOM 0 HA ILE A 61 64.501 -0.013 6.260 1.00 0.95 H new ATOM 0 HB ILE A 61 61.448 -0.004 6.425 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.250 0.677 4.063 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.873 -0.989 4.453 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.489 2.331 5.598 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.244 2.208 7.205 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.261 2.356 5.753 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.257 -0.090 2.798 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.432 -0.481 4.326 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.815 1.211 3.930 1.00 1.56 H new ATOM 954 N ASP A 62 62.751 0.459 9.009 1.00 1.09 N ATOM 955 CA ASP A 62 62.856 1.135 10.335 1.00 1.09 C ATOM 956 C ASP A 62 63.969 0.495 11.170 1.00 1.11 C ATOM 957 O ASP A 62 64.328 0.984 12.223 1.00 1.24 O ATOM 958 CB ASP A 62 61.498 0.920 11.002 1.00 1.22 C ATOM 959 CG ASP A 62 61.602 1.251 12.492 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.145 0.439 13.223 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.139 2.313 12.877 1.00 1.91 O ATOM 0 H ASP A 62 61.889 -0.063 8.854 1.00 1.09 H new ATOM 0 HA ASP A 62 63.099 2.193 10.238 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.745 1.552 10.530 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.176 -0.113 10.870 1.00 1.22 H new ATOM 966 N GLU A 63 64.517 -0.597 10.711 1.00 1.18 N ATOM 967 CA GLU A 63 65.604 -1.267 11.482 1.00 1.31 C ATOM 968 C GLU A 63 66.975 -0.809 10.981 1.00 1.18 C ATOM 969 O GLU A 63 67.891 -0.603 11.752 1.00 1.41 O ATOM 970 CB GLU A 63 65.411 -2.761 11.221 1.00 1.50 C ATOM 971 CG GLU A 63 64.878 -3.436 12.486 1.00 1.93 C ATOM 972 CD GLU A 63 66.050 -3.837 13.384 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.985 -3.060 13.486 1.00 2.24 O ATOM 974 OE2 GLU A 63 65.993 -4.913 13.955 1.00 2.33 O ATOM 0 H GLU A 63 64.260 -1.054 9.836 1.00 1.18 H new ATOM 0 HA GLU A 63 65.561 -1.028 12.545 1.00 1.31 H new ATOM 0 HB2 GLU A 63 64.715 -2.910 10.396 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.357 -3.214 10.925 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.213 -2.758 13.020 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.291 -4.316 12.222 1.00 1.93 H new ATOM 981 N VAL A 64 67.127 -0.650 9.695 1.00 0.93 N ATOM 982 CA VAL A 64 68.443 -0.206 9.152 1.00 0.92 C ATOM 983 C VAL A 64 68.579 1.315 9.269 1.00 0.95 C ATOM 984 O VAL A 64 69.670 1.848 9.312 1.00 1.37 O ATOM 985 CB VAL A 64 68.436 -0.645 7.685 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.597 0.327 6.852 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.872 -0.659 7.154 1.00 1.51 C ATOM 0 H VAL A 64 66.399 -0.808 8.998 1.00 0.93 H new ATOM 0 HA VAL A 64 69.283 -0.636 9.697 1.00 0.92 H new ATOM 0 HB VAL A 64 68.005 -1.643 7.612 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.597 0.007 5.810 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.574 0.339 7.228 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.021 1.328 6.924 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.871 -0.971 6.110 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.299 0.341 7.233 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.470 -1.357 7.740 1.00 1.51 H new ATOM 997 N ASP A 65 67.479 2.016 9.325 1.00 0.96 N ATOM 998 CA ASP A 65 67.549 3.501 9.444 1.00 1.02 C ATOM 999 C ASP A 65 68.581 3.895 10.503 1.00 1.06 C ATOM 1000 O ASP A 65 68.634 3.323 11.574 1.00 1.22 O ATOM 1001 CB ASP A 65 66.146 3.928 9.876 1.00 1.24 C ATOM 1002 CG ASP A 65 65.908 5.387 9.479 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.876 6.126 9.407 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.762 5.739 9.252 1.00 1.96 O ATOM 0 H ASP A 65 66.537 1.626 9.294 1.00 0.96 H new ATOM 0 HA ASP A 65 67.851 3.979 8.512 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.399 3.287 9.408 1.00 1.24 H new ATOM 0 HB3 ASP A 65 66.035 3.811 10.954 1.00 1.24 H new ATOM 1009 N GLU A 66 69.404 4.866 10.214 1.00 1.15 N ATOM 1010 CA GLU A 66 70.432 5.291 11.207 1.00 1.37 C ATOM 1011 C GLU A 66 69.957 6.538 11.959 1.00 1.34 C ATOM 1012 O GLU A 66 69.832 6.536 13.167 1.00 1.62 O ATOM 1013 CB GLU A 66 71.678 5.606 10.379 1.00 1.74 C ATOM 1014 CG GLU A 66 72.829 5.989 11.313 1.00 1.95 C ATOM 1015 CD GLU A 66 73.871 6.797 10.537 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.626 7.083 9.377 1.00 3.39 O ATOM 1017 OE2 GLU A 66 74.896 7.116 11.116 1.00 3.12 O ATOM 0 H GLU A 66 69.409 5.383 9.335 1.00 1.15 H new ATOM 0 HA GLU A 66 70.625 4.523 11.956 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.956 4.741 9.778 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.471 6.422 9.687 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.451 6.574 12.152 1.00 1.95 H new ATOM 0 HG3 GLU A 66 73.286 5.092 11.730 1.00 1.95 H new ATOM 1024 N ASP A 67 69.689 7.602 11.253 1.00 1.42 N ATOM 1025 CA ASP A 67 69.221 8.847 11.928 1.00 1.67 C ATOM 1026 C ASP A 67 67.839 8.622 12.546 1.00 1.70 C ATOM 1027 O ASP A 67 67.423 9.332 13.440 1.00 2.12 O ATOM 1028 CB ASP A 67 69.146 9.898 10.819 1.00 2.50 C ATOM 1029 CG ASP A 67 68.349 9.339 9.639 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.817 8.249 9.773 1.00 3.45 O ATOM 1031 OD2 ASP A 67 68.283 10.010 8.623 1.00 3.83 O ATOM 0 H ASP A 67 69.774 7.664 10.238 1.00 1.42 H new ATOM 0 HA ASP A 67 69.886 9.154 12.735 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.672 10.805 11.194 1.00 2.50 H new ATOM 0 HB3 ASP A 67 70.150 10.173 10.496 1.00 2.50 H new ATOM 1036 N GLY A 68 67.124 7.636 12.076 1.00 1.77 N ATOM 1037 CA GLY A 68 65.771 7.364 12.636 1.00 2.43 C ATOM 1038 C GLY A 68 64.772 8.377 12.075 1.00 2.01 C ATOM 1039 O GLY A 68 63.794 8.717 12.711 1.00 2.65 O ATOM 0 H GLY A 68 67.419 7.008 11.329 1.00 1.77 H new ATOM 0 HA2 GLY A 68 65.458 6.351 12.383 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.797 7.427 13.724 1.00 2.43 H new ATOM 1043 N SER A 69 65.009 8.862 10.887 1.00 1.59 N ATOM 1044 CA SER A 69 64.071 9.853 10.286 1.00 1.99 C ATOM 1045 C SER A 69 62.816 9.146 9.769 1.00 1.42 C ATOM 1046 O SER A 69 61.846 9.776 9.396 1.00 1.97 O ATOM 1047 CB SER A 69 64.848 10.482 9.130 1.00 2.89 C ATOM 1048 OG SER A 69 65.873 9.589 8.713 1.00 3.53 O ATOM 0 H SER A 69 65.811 8.615 10.307 1.00 1.59 H new ATOM 0 HA SER A 69 63.740 10.600 11.008 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.176 10.696 8.299 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.282 11.432 9.442 1.00 2.89 H new ATOM 0 HG SER A 69 66.601 10.097 8.299 1.00 3.53 H new ATOM 1054 N GLY A 70 62.826 7.842 9.744 1.00 1.23 N ATOM 1055 CA GLY A 70 61.634 7.096 9.252 1.00 1.51 C ATOM 1056 C GLY A 70 61.799 6.798 7.762 1.00 1.28 C ATOM 1057 O GLY A 70 61.421 5.748 7.283 1.00 1.42 O ATOM 0 H GLY A 70 63.609 7.260 10.043 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.518 6.166 9.809 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.730 7.682 9.419 1.00 1.51 H new ATOM 1061 N THR A 71 62.362 7.715 7.023 1.00 1.12 N ATOM 1062 CA THR A 71 62.551 7.484 5.562 1.00 0.98 C ATOM 1063 C THR A 71 63.922 6.855 5.300 1.00 0.88 C ATOM 1064 O THR A 71 64.807 6.904 6.131 1.00 0.92 O ATOM 1065 CB THR A 71 62.472 8.873 4.927 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.655 9.597 5.231 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.257 9.621 5.478 1.00 1.34 C ATOM 0 H THR A 71 62.699 8.614 7.367 1.00 1.12 H new ATOM 0 HA THR A 71 61.804 6.804 5.152 1.00 0.98 H new ATOM 0 HB THR A 71 62.373 8.774 3.846 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.871 10.198 4.488 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.202 10.611 5.024 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.350 9.064 5.244 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.352 9.722 6.559 1.00 1.34 H new ATOM 1075 N VAL A 72 64.105 6.267 4.149 1.00 0.83 N ATOM 1076 CA VAL A 72 65.420 5.640 3.834 1.00 0.76 C ATOM 1077 C VAL A 72 66.162 6.487 2.798 1.00 0.68 C ATOM 1078 O VAL A 72 65.698 6.674 1.689 1.00 0.72 O ATOM 1079 CB VAL A 72 65.091 4.257 3.260 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.294 3.334 3.453 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.878 3.663 3.985 1.00 1.02 C ATOM 0 H VAL A 72 63.402 6.194 3.414 1.00 0.83 H new ATOM 0 HA VAL A 72 66.060 5.565 4.713 1.00 0.76 H new ATOM 0 HB VAL A 72 64.862 4.354 2.199 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.066 2.349 3.047 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.158 3.749 2.934 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.517 3.245 4.516 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.652 2.681 3.571 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.101 3.566 5.048 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.018 4.319 3.853 1.00 1.02 H new ATOM 1091 N ASP A 73 67.305 7.009 3.148 1.00 0.72 N ATOM 1092 CA ASP A 73 68.067 7.850 2.181 1.00 0.76 C ATOM 1093 C ASP A 73 69.089 7.001 1.423 1.00 0.83 C ATOM 1094 O ASP A 73 69.206 5.811 1.637 1.00 1.49 O ATOM 1095 CB ASP A 73 68.776 8.898 3.038 1.00 0.98 C ATOM 1096 CG ASP A 73 69.643 8.199 4.087 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.455 7.010 4.285 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.480 8.865 4.675 1.00 1.99 O ATOM 0 H ASP A 73 67.744 6.890 4.061 1.00 0.72 H new ATOM 0 HA ASP A 73 67.417 8.304 1.433 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.394 9.540 2.410 1.00 0.98 H new ATOM 0 HB3 ASP A 73 68.043 9.540 3.526 1.00 0.98 H new ATOM 1103 N PHE A 74 69.831 7.608 0.537 1.00 0.67 N ATOM 1104 CA PHE A 74 70.847 6.841 -0.237 1.00 0.64 C ATOM 1105 C PHE A 74 71.777 6.084 0.715 1.00 0.73 C ATOM 1106 O PHE A 74 72.308 5.043 0.383 1.00 0.87 O ATOM 1107 CB PHE A 74 71.626 7.895 -1.022 1.00 0.79 C ATOM 1108 CG PHE A 74 72.382 7.225 -2.142 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.683 6.645 -3.207 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.781 7.181 -2.117 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.381 6.021 -4.246 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.480 6.556 -3.157 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.781 5.976 -4.221 1.00 1.20 C ATOM 0 H PHE A 74 69.777 8.602 0.316 1.00 0.67 H new ATOM 0 HA PHE A 74 70.392 6.099 -0.893 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.943 8.643 -1.425 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.318 8.418 -0.362 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.604 6.679 -3.226 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.321 7.629 -1.296 1.00 1.33 H new ATOM 0 HE1 PHE A 74 71.841 5.574 -5.067 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.559 6.522 -3.138 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.320 5.494 -5.023 1.00 1.20 H new ATOM 1123 N ASP A 75 71.974 6.598 1.899 1.00 0.94 N ATOM 1124 CA ASP A 75 72.865 5.906 2.873 1.00 1.11 C ATOM 1125 C ASP A 75 72.189 4.631 3.383 1.00 0.90 C ATOM 1126 O ASP A 75 72.608 3.531 3.082 1.00 0.94 O ATOM 1127 CB ASP A 75 73.055 6.906 4.014 1.00 1.45 C ATOM 1128 CG ASP A 75 74.386 7.638 3.838 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.719 7.957 2.708 1.00 2.66 O ATOM 1130 OD2 ASP A 75 75.049 7.867 4.835 1.00 2.78 O ATOM 0 H ASP A 75 71.557 7.467 2.233 1.00 0.94 H new ATOM 0 HA ASP A 75 73.816 5.610 2.430 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.233 7.622 4.024 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.038 6.387 4.972 1.00 1.45 H new ATOM 1135 N GLU A 76 71.141 4.770 4.149 1.00 0.81 N ATOM 1136 CA GLU A 76 70.436 3.567 4.674 1.00 0.76 C ATOM 1137 C GLU A 76 69.972 2.684 3.513 1.00 0.62 C ATOM 1138 O GLU A 76 70.139 1.480 3.530 1.00 0.61 O ATOM 1139 CB GLU A 76 69.235 4.118 5.445 1.00 0.93 C ATOM 1140 CG GLU A 76 69.722 4.807 6.720 1.00 1.09 C ATOM 1141 CD GLU A 76 68.717 5.884 7.135 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.590 5.823 6.674 1.00 1.93 O ATOM 1143 OE2 GLU A 76 69.094 6.752 7.905 1.00 2.25 O ATOM 0 H GLU A 76 70.743 5.665 4.434 1.00 0.81 H new ATOM 0 HA GLU A 76 71.076 2.952 5.306 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.684 4.825 4.825 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.548 3.310 5.695 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.838 4.075 7.520 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.702 5.254 6.553 1.00 1.09 H new ATOM 1150 N PHE A 77 69.396 3.274 2.503 1.00 0.59 N ATOM 1151 CA PHE A 77 68.929 2.469 1.340 1.00 0.57 C ATOM 1152 C PHE A 77 70.005 1.454 0.945 1.00 0.59 C ATOM 1153 O PHE A 77 69.711 0.352 0.526 1.00 0.71 O ATOM 1154 CB PHE A 77 68.711 3.482 0.217 1.00 0.62 C ATOM 1155 CG PHE A 77 67.978 2.816 -0.924 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.822 2.067 -0.669 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.453 2.946 -2.233 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.143 1.449 -1.725 1.00 1.60 C ATOM 1159 CE2 PHE A 77 67.774 2.328 -3.290 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.618 1.579 -3.036 1.00 1.37 C ATOM 0 H PHE A 77 69.229 4.278 2.433 1.00 0.59 H new ATOM 0 HA PHE A 77 68.021 1.907 1.560 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.137 4.332 0.586 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.669 3.870 -0.129 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.455 1.967 0.342 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.344 3.524 -2.429 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.252 0.871 -1.529 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.141 2.429 -4.301 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.093 1.102 -3.851 1.00 1.37 H new ATOM 1170 N LEU A 78 71.252 1.820 1.077 1.00 0.57 N ATOM 1171 CA LEU A 78 72.351 0.879 0.711 1.00 0.62 C ATOM 1172 C LEU A 78 72.457 -0.238 1.750 1.00 0.61 C ATOM 1173 O LEU A 78 72.395 -1.409 1.427 1.00 0.68 O ATOM 1174 CB LEU A 78 73.620 1.730 0.711 1.00 0.66 C ATOM 1175 CG LEU A 78 73.867 2.281 -0.694 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.190 3.048 -0.715 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.935 1.123 -1.691 1.00 1.34 C ATOM 0 H LEU A 78 71.557 2.730 1.422 1.00 0.57 H new ATOM 0 HA LEU A 78 72.180 0.402 -0.254 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.520 2.550 1.422 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.472 1.131 1.033 1.00 0.66 H new ATOM 0 HG LEU A 78 73.053 2.951 -0.970 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.367 3.441 -1.716 1.00 1.10 H new ATOM 0 HD12 LEU A 78 75.144 3.873 -0.004 1.00 1.10 H new ATOM 0 HD13 LEU A 78 76.004 2.377 -0.440 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.111 1.515 -2.693 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.749 0.453 -1.415 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.993 0.575 -1.676 1.00 1.34 H new ATOM 1189 N VAL A 79 72.616 0.111 2.999 1.00 0.64 N ATOM 1190 CA VAL A 79 72.725 -0.935 4.056 1.00 0.68 C ATOM 1191 C VAL A 79 71.612 -1.970 3.878 1.00 0.78 C ATOM 1192 O VAL A 79 71.843 -3.161 3.936 1.00 0.92 O ATOM 1193 CB VAL A 79 72.556 -0.184 5.377 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.750 -1.153 6.545 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.597 0.934 5.466 1.00 0.91 C ATOM 0 H VAL A 79 72.675 1.073 3.332 1.00 0.64 H new ATOM 0 HA VAL A 79 73.673 -1.472 4.016 1.00 0.68 H new ATOM 0 HB VAL A 79 71.555 0.246 5.423 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.629 -0.617 7.486 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.009 -1.950 6.484 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.750 -1.584 6.498 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.476 1.469 6.408 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.598 0.504 5.418 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.460 1.626 4.635 1.00 0.91 H new ATOM 1205 N MET A 80 70.406 -1.525 3.655 1.00 0.82 N ATOM 1206 CA MET A 80 69.280 -2.483 3.467 1.00 0.93 C ATOM 1207 C MET A 80 69.631 -3.493 2.370 1.00 0.92 C ATOM 1208 O MET A 80 69.409 -4.680 2.510 1.00 0.99 O ATOM 1209 CB MET A 80 68.093 -1.619 3.041 1.00 1.04 C ATOM 1210 CG MET A 80 66.993 -1.704 4.101 1.00 1.05 C ATOM 1211 SD MET A 80 65.723 -2.873 3.559 1.00 1.64 S ATOM 1212 CE MET A 80 64.626 -1.668 2.773 1.00 1.27 C ATOM 0 H MET A 80 70.152 -0.539 3.595 1.00 0.82 H new ATOM 0 HA MET A 80 69.064 -3.054 4.370 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.410 -0.584 2.913 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.711 -1.957 2.078 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.415 -2.025 5.054 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.552 -0.720 4.263 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.592 -1.999 2.871 1.00 1.27 H new ATOM 0 HE2 MET A 80 64.744 -0.698 3.257 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.880 -1.580 1.717 1.00 1.27 H new ATOM 1222 N MET A 81 70.181 -3.030 1.281 1.00 0.86 N ATOM 1223 CA MET A 81 70.549 -3.960 0.177 1.00 0.88 C ATOM 1224 C MET A 81 71.667 -4.904 0.631 1.00 0.90 C ATOM 1225 O MET A 81 71.492 -6.105 0.684 1.00 1.04 O ATOM 1226 CB MET A 81 71.040 -3.054 -0.953 1.00 0.86 C ATOM 1227 CG MET A 81 69.873 -2.714 -1.881 1.00 0.97 C ATOM 1228 SD MET A 81 68.636 -1.759 -0.969 1.00 1.31 S ATOM 1229 CE MET A 81 68.287 -0.543 -2.262 1.00 0.93 C ATOM 0 H MET A 81 70.391 -2.047 1.108 1.00 0.86 H new ATOM 0 HA MET A 81 69.712 -4.585 -0.134 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.468 -2.140 -0.540 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.831 -3.551 -1.514 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.230 -2.142 -2.738 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.427 -3.628 -2.272 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.535 0.455 -1.900 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.886 -0.768 -3.144 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.229 -0.582 -2.522 1.00 0.93 H new ATOM 1239 N VAL A 82 72.811 -4.370 0.961 1.00 0.81 N ATOM 1240 CA VAL A 82 73.938 -5.240 1.410 1.00 0.87 C ATOM 1241 C VAL A 82 73.450 -6.226 2.474 1.00 0.93 C ATOM 1242 O VAL A 82 73.858 -7.370 2.505 1.00 1.06 O ATOM 1243 CB VAL A 82 74.966 -4.278 2.004 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.311 -3.453 3.110 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.130 -5.073 2.594 1.00 1.38 C ATOM 0 H VAL A 82 73.015 -3.371 0.940 1.00 0.81 H new ATOM 0 HA VAL A 82 74.355 -5.831 0.595 1.00 0.87 H new ATOM 0 HB VAL A 82 75.335 -3.616 1.221 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.044 -2.767 3.534 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.479 -2.884 2.695 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.943 -4.118 3.891 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.862 -4.386 3.017 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.759 -5.735 3.376 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.600 -5.666 1.810 1.00 1.38 H new ATOM 1255 N ARG A 83 72.579 -5.794 3.345 1.00 0.92 N ATOM 1256 CA ARG A 83 72.069 -6.713 4.402 1.00 1.06 C ATOM 1257 C ARG A 83 71.297 -7.868 3.759 1.00 1.17 C ATOM 1258 O ARG A 83 71.458 -9.015 4.126 1.00 1.35 O ATOM 1259 CB ARG A 83 71.140 -5.855 5.262 1.00 1.12 C ATOM 1260 CG ARG A 83 71.976 -5.021 6.235 1.00 1.21 C ATOM 1261 CD ARG A 83 71.155 -4.727 7.492 1.00 1.42 C ATOM 1262 NE ARG A 83 70.937 -6.056 8.126 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.497 -6.130 9.352 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.993 -5.348 10.271 1.00 2.73 N ATOM 1265 NH2 ARG A 83 69.560 -6.986 9.658 1.00 1.93 N ATOM 0 H ARG A 83 72.200 -4.848 3.371 1.00 0.92 H new ATOM 0 HA ARG A 83 72.872 -7.154 4.993 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.540 -5.202 4.629 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.446 -6.490 5.813 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.887 -5.557 6.500 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.282 -4.088 5.761 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.687 -4.052 8.162 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.208 -4.248 7.243 1.00 1.42 H new ATOM 0 HE ARG A 83 71.132 -6.909 7.602 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.725 -4.679 10.031 1.00 2.73 H new ATOM 0 HH12 ARG A 83 70.649 -5.406 11.230 1.00 2.73 H new ATOM 0 HH21 ARG A 83 69.172 -7.597 8.939 1.00 1.93 H new ATOM 0 HH22 ARG A 83 69.216 -7.044 10.616 1.00 1.93 H new ATOM 1279 N CYS A 84 70.464 -7.575 2.797 1.00 1.21 N ATOM 1280 CA CYS A 84 69.689 -8.659 2.128 1.00 1.46 C ATOM 1281 C CYS A 84 70.594 -9.428 1.162 1.00 1.52 C ATOM 1282 O CYS A 84 70.439 -10.617 0.963 1.00 1.97 O ATOM 1283 CB CYS A 84 68.578 -7.938 1.364 1.00 1.72 C ATOM 1284 SG CYS A 84 67.006 -8.790 1.640 1.00 2.58 S ATOM 0 H CYS A 84 70.287 -6.634 2.446 1.00 1.21 H new ATOM 0 HA CYS A 84 69.289 -9.383 2.838 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.506 -6.902 1.697 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.810 -7.915 0.299 1.00 1.72 H new ATOM 0 HG CYS A 84 66.060 -8.176 0.992 1.00 2.58 H new ATOM 1290 N MET A 85 71.538 -8.757 0.561 1.00 1.31 N ATOM 1291 CA MET A 85 72.456 -9.445 -0.391 1.00 1.51 C ATOM 1292 C MET A 85 73.878 -8.900 -0.233 1.00 1.66 C ATOM 1293 O MET A 85 74.165 -7.773 -0.586 1.00 2.46 O ATOM 1294 CB MET A 85 71.908 -9.115 -1.781 1.00 1.47 C ATOM 1295 CG MET A 85 71.836 -7.597 -1.952 1.00 1.57 C ATOM 1296 SD MET A 85 72.946 -7.085 -3.286 1.00 1.89 S ATOM 1297 CE MET A 85 73.359 -5.453 -2.620 1.00 1.57 C ATOM 0 H MET A 85 71.714 -7.760 0.688 1.00 1.31 H new ATOM 0 HA MET A 85 72.503 -10.520 -0.218 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.549 -9.548 -2.549 1.00 1.47 H new ATOM 0 HB3 MET A 85 70.918 -9.554 -1.907 1.00 1.47 H new ATOM 0 HG2 MET A 85 70.814 -7.294 -2.179 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.116 -7.102 -1.022 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.405 -5.229 -2.829 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.726 -4.699 -3.087 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.195 -5.448 -1.542 1.00 1.57 H new