USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 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 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 69 SER OG : rot 180:sc= 0.105 USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= -0.151 USER MOD Set 3.1: A 45 MET CE :methyl 170:sc=-0.00577 (180deg=-0.0633) USER MOD Set 3.2: A 81 MET CE :methyl -107:sc= -6.08! (180deg=-7.98!) 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= -3.94! C(o=-4.5!,f=-3.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0768 USER MOD Single : A 16 GLN : amide:sc= -0.925 K(o=-0.92,f=-2.1!) USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= -0.0174 (180deg=-0.0678) USER MOD Single : A 18 ASN : amide:sc= -0.236 K(o=-0.24,f=-1.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 115:sc= 0.137 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0377 USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= -0.0389 (180deg=-1.26!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -156:sc= -1.23 (180deg=-3.18!) USER MOD Single : A 50 GLN : amide:sc= -0.533 K(o=-0.53,f=-3.8!) USER MOD Single : A 51 ASN : amide:sc= -0.271 K(o=-0.27,f=-1.2!) USER MOD Single : A 53 THR OG1 : rot -150:sc= -1.87 USER MOD Single : A 58 GLN :FLIP amide:sc= -0.424 F(o=-1.1,f=-0.42) USER MOD Single : A 80 MET CE :methyl -171:sc= -0.375 (180deg=-0.463) USER MOD Single : A 85 MET CE :methyl 145:sc= -0.247 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.182 -3.281 8.795 1.00 1.29 N ATOM 64 CA TYR A 5 77.383 -2.892 7.599 1.00 1.15 C ATOM 65 C TYR A 5 77.976 -1.633 6.963 1.00 1.04 C ATOM 66 O TYR A 5 77.963 -1.470 5.759 1.00 1.02 O ATOM 67 CB TYR A 5 75.977 -2.614 8.133 1.00 1.16 C ATOM 68 CG TYR A 5 75.407 -3.878 8.729 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.992 -4.921 7.892 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.292 -4.007 10.118 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.462 -6.093 8.445 1.00 2.21 C ATOM 72 CE2 TYR A 5 74.763 -5.180 10.670 1.00 2.12 C ATOM 73 CZ TYR A 5 74.349 -6.223 9.834 1.00 1.97 C ATOM 74 OH TYR A 5 73.827 -7.378 10.379 1.00 2.28 O ATOM 0 HA TYR A 5 77.378 -3.667 6.832 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.011 -1.827 8.887 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.335 -2.257 7.328 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.081 -4.821 6.820 1.00 1.97 H new ATOM 0 HD2 TYR A 5 75.611 -3.202 10.764 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.140 -6.897 7.800 1.00 2.21 H new ATOM 0 HE2 TYR A 5 74.674 -5.280 11.742 1.00 2.12 H new ATOM 0 HH TYR A 5 73.820 -7.305 11.356 1.00 2.28 H new ATOM 84 N LYS A 6 78.501 -0.743 7.762 1.00 1.08 N ATOM 85 CA LYS A 6 79.099 0.501 7.197 1.00 1.15 C ATOM 86 C LYS A 6 80.217 0.141 6.217 1.00 1.34 C ATOM 87 O LYS A 6 80.600 0.931 5.377 1.00 1.48 O ATOM 88 CB LYS A 6 79.655 1.263 8.403 1.00 1.28 C ATOM 89 CG LYS A 6 80.928 0.582 8.907 1.00 1.93 C ATOM 90 CD LYS A 6 82.113 1.539 8.751 1.00 2.17 C ATOM 91 CE LYS A 6 83.421 0.752 8.854 1.00 3.13 C ATOM 92 NZ LYS A 6 84.381 1.690 9.501 1.00 3.45 N ATOM 0 H LYS A 6 78.542 -0.823 8.778 1.00 1.08 H new ATOM 0 HA LYS A 6 78.373 1.100 6.646 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.870 2.295 8.125 1.00 1.28 H new ATOM 0 HB3 LYS A 6 78.910 1.296 9.198 1.00 1.28 H new ATOM 0 HG2 LYS A 6 80.812 0.297 9.953 1.00 1.93 H new ATOM 0 HG3 LYS A 6 81.110 -0.334 8.345 1.00 1.93 H new ATOM 0 HD2 LYS A 6 82.058 2.049 7.789 1.00 2.17 H new ATOM 0 HD3 LYS A 6 82.077 2.308 9.523 1.00 2.17 H new ATOM 0 HE2 LYS A 6 83.292 -0.153 9.447 1.00 3.13 H new ATOM 0 HE3 LYS A 6 83.774 0.441 7.871 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 85.304 1.223 9.607 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 84.488 2.539 8.910 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 84.021 1.963 10.438 1.00 3.45 H new ATOM 106 N ALA A 7 80.736 -1.054 6.311 1.00 1.45 N ATOM 107 CA ALA A 7 81.822 -1.473 5.381 1.00 1.74 C ATOM 108 C ALA A 7 81.215 -2.202 4.181 1.00 1.74 C ATOM 109 O ALA A 7 81.624 -2.012 3.052 1.00 1.92 O ATOM 110 CB ALA A 7 82.700 -2.421 6.199 1.00 1.95 C ATOM 0 H ALA A 7 80.454 -1.758 6.993 1.00 1.45 H new ATOM 0 HA ALA A 7 82.393 -0.629 4.993 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.526 -2.775 5.582 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.095 -1.893 7.067 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.105 -3.272 6.532 1.00 1.95 H new ATOM 116 N ALA A 8 80.238 -3.033 4.419 1.00 1.60 N ATOM 117 CA ALA A 8 79.593 -3.772 3.297 1.00 1.68 C ATOM 118 C ALA A 8 78.948 -2.783 2.324 1.00 1.49 C ATOM 119 O ALA A 8 78.849 -3.034 1.140 1.00 1.62 O ATOM 120 CB ALA A 8 78.528 -4.646 3.959 1.00 1.71 C ATOM 0 H ALA A 8 79.858 -3.233 5.344 1.00 1.60 H new ATOM 0 HA ALA A 8 80.306 -4.365 2.725 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.006 -5.224 3.196 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.003 -5.325 4.667 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.814 -4.013 4.486 1.00 1.71 H new ATOM 126 N VAL A 9 78.509 -1.657 2.818 1.00 1.25 N ATOM 127 CA VAL A 9 77.874 -0.647 1.925 1.00 1.20 C ATOM 128 C VAL A 9 78.951 0.132 1.165 1.00 1.40 C ATOM 129 O VAL A 9 78.808 0.426 -0.006 1.00 1.41 O ATOM 130 CB VAL A 9 77.102 0.280 2.864 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.720 1.561 2.121 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.834 -0.426 3.345 1.00 1.52 C ATOM 0 H VAL A 9 78.563 -1.393 3.802 1.00 1.25 H new ATOM 0 HA VAL A 9 77.224 -1.103 1.178 1.00 1.20 H new ATOM 0 HB VAL A 9 77.728 0.531 3.720 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.170 2.221 2.792 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.623 2.065 1.777 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.095 1.312 1.264 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.282 0.234 4.015 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.210 -0.677 2.487 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.105 -1.338 3.876 1.00 1.52 H new ATOM 142 N GLU A 10 80.030 0.463 1.820 1.00 1.64 N ATOM 143 CA GLU A 10 81.118 1.216 1.131 1.00 1.94 C ATOM 144 C GLU A 10 81.887 0.284 0.193 1.00 1.97 C ATOM 145 O GLU A 10 82.611 0.722 -0.679 1.00 2.19 O ATOM 146 CB GLU A 10 82.027 1.718 2.254 1.00 2.23 C ATOM 147 CG GLU A 10 81.618 3.140 2.646 1.00 2.75 C ATOM 148 CD GLU A 10 82.769 3.817 3.393 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.786 4.073 2.770 1.00 3.61 O ATOM 150 OE2 GLU A 10 82.613 4.068 4.578 1.00 3.35 O ATOM 0 H GLU A 10 80.206 0.245 2.801 1.00 1.64 H new ATOM 0 HA GLU A 10 80.735 2.036 0.523 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.955 1.057 3.117 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.067 1.704 1.928 1.00 2.23 H new ATOM 0 HG2 GLU A 10 81.361 3.714 1.756 1.00 2.75 H new ATOM 0 HG3 GLU A 10 80.728 3.113 3.275 1.00 2.75 H new ATOM 157 N GLN A 11 81.733 -1.001 0.365 1.00 1.87 N ATOM 158 CA GLN A 11 82.454 -1.964 -0.517 1.00 2.00 C ATOM 159 C GLN A 11 81.907 -1.885 -1.945 1.00 1.46 C ATOM 160 O GLN A 11 82.626 -2.075 -2.906 1.00 1.69 O ATOM 161 CB GLN A 11 82.173 -3.340 0.087 1.00 2.54 C ATOM 162 CG GLN A 11 83.457 -3.899 0.703 1.00 3.27 C ATOM 163 CD GLN A 11 83.348 -3.862 2.228 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.066 -3.006 2.900 1.00 4.41 O flip ATOM 165 NE2 GLN A 11 82.601 -4.621 2.814 1.00 3.95 N flip ATOM 0 H GLN A 11 81.140 -1.426 1.078 1.00 1.87 H new ATOM 0 HA GLN A 11 83.522 -1.753 -0.573 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.396 -3.263 0.847 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.801 -4.017 -0.682 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.620 -4.922 0.364 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.316 -3.313 0.375 1.00 3.27 H new ATOM 0 HE21 GLN A 11 82.039 -5.291 2.288 1.00 3.95 H new ATOM 0 HE22 GLN A 11 82.536 -4.588 3.831 1.00 3.95 H new ATOM 174 N LEU A 12 80.640 -1.607 -2.092 1.00 1.14 N ATOM 175 CA LEU A 12 80.050 -1.516 -3.458 1.00 1.23 C ATOM 176 C LEU A 12 80.952 -0.679 -4.370 1.00 1.75 C ATOM 177 O LEU A 12 81.356 0.413 -4.025 1.00 2.52 O ATOM 178 CB LEU A 12 78.698 -0.828 -3.263 1.00 1.10 C ATOM 179 CG LEU A 12 77.753 -1.758 -2.502 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.702 -0.925 -1.765 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.055 -2.698 -3.490 1.00 1.62 C ATOM 0 H LEU A 12 79.988 -1.439 -1.326 1.00 1.14 H new ATOM 0 HA LEU A 12 79.945 -2.494 -3.927 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.829 0.103 -2.712 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.268 -0.569 -4.230 1.00 1.10 H new ATOM 0 HG LEU A 12 78.324 -2.345 -1.782 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.028 -1.588 -1.222 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.196 -0.255 -1.062 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.132 -0.338 -2.485 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.381 -3.361 -2.947 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.485 -2.111 -4.210 1.00 1.62 H new ATOM 0 HD23 LEU A 12 77.802 -3.292 -4.017 1.00 1.62 H new ATOM 193 N THR A 13 81.270 -1.183 -5.530 1.00 1.74 N ATOM 194 CA THR A 13 82.147 -0.415 -6.462 1.00 2.37 C ATOM 195 C THR A 13 81.501 0.928 -6.809 1.00 2.28 C ATOM 196 O THR A 13 80.343 1.164 -6.522 1.00 1.84 O ATOM 197 CB THR A 13 82.264 -1.292 -7.709 1.00 2.87 C ATOM 198 OG1 THR A 13 81.038 -1.979 -7.919 1.00 2.80 O ATOM 199 CG2 THR A 13 83.394 -2.304 -7.521 1.00 3.47 C ATOM 0 H THR A 13 80.962 -2.092 -5.874 1.00 1.74 H new ATOM 0 HA THR A 13 83.121 -0.195 -6.026 1.00 2.37 H new ATOM 0 HB THR A 13 82.483 -0.666 -8.574 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.110 -2.540 -8.719 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.475 -2.928 -8.411 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.334 -1.775 -7.362 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.180 -2.932 -6.656 1.00 3.47 H new ATOM 207 N GLU A 14 82.239 1.810 -7.425 1.00 2.79 N ATOM 208 CA GLU A 14 81.667 3.138 -7.790 1.00 2.85 C ATOM 209 C GLU A 14 80.561 2.968 -8.835 1.00 2.54 C ATOM 210 O GLU A 14 79.598 3.709 -8.860 1.00 2.21 O ATOM 211 CB GLU A 14 82.839 3.928 -8.373 1.00 3.57 C ATOM 212 CG GLU A 14 82.320 5.228 -8.992 1.00 3.91 C ATOM 213 CD GLU A 14 83.500 6.142 -9.325 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.563 5.932 -8.765 1.00 4.48 O ATOM 215 OE2 GLU A 14 83.320 7.036 -10.135 1.00 4.66 O ATOM 0 H GLU A 14 83.213 1.669 -7.692 1.00 2.79 H new ATOM 0 HA GLU A 14 81.220 3.644 -6.934 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.566 4.150 -7.592 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.353 3.333 -9.128 1.00 3.57 H new ATOM 0 HG2 GLU A 14 81.749 5.011 -9.895 1.00 3.91 H new ATOM 0 HG3 GLU A 14 81.643 5.728 -8.299 1.00 3.91 H new ATOM 222 N GLU A 15 80.690 1.998 -9.699 1.00 2.73 N ATOM 223 CA GLU A 15 79.643 1.787 -10.741 1.00 2.59 C ATOM 224 C GLU A 15 78.361 1.248 -10.101 1.00 2.19 C ATOM 225 O GLU A 15 77.275 1.435 -10.613 1.00 2.08 O ATOM 226 CB GLU A 15 80.241 0.757 -11.701 1.00 3.01 C ATOM 227 CG GLU A 15 80.756 -0.445 -10.908 1.00 3.67 C ATOM 228 CD GLU A 15 80.188 -1.733 -11.507 1.00 4.32 C ATOM 229 OE1 GLU A 15 78.981 -1.809 -11.666 1.00 4.98 O ATOM 230 OE2 GLU A 15 80.972 -2.622 -11.798 1.00 4.51 O ATOM 0 H GLU A 15 81.472 1.344 -9.729 1.00 2.73 H new ATOM 0 HA GLU A 15 79.376 2.712 -11.252 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.488 0.435 -12.420 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.055 1.205 -12.271 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.845 -0.470 -10.932 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.462 -0.357 -9.862 1.00 3.67 H new ATOM 237 N GLN A 16 78.476 0.584 -8.983 1.00 2.04 N ATOM 238 CA GLN A 16 77.260 0.038 -8.314 1.00 1.73 C ATOM 239 C GLN A 16 76.479 1.171 -7.642 1.00 1.35 C ATOM 240 O GLN A 16 75.325 1.406 -7.942 1.00 1.17 O ATOM 241 CB GLN A 16 77.787 -0.949 -7.273 1.00 1.74 C ATOM 242 CG GLN A 16 76.610 -1.634 -6.575 1.00 2.16 C ATOM 243 CD GLN A 16 76.789 -3.153 -6.645 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.899 -3.642 -6.704 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.735 -3.923 -6.643 1.00 2.19 N ATOM 0 H GLN A 16 79.357 0.396 -8.505 1.00 2.04 H new ATOM 0 HA GLN A 16 76.580 -0.443 -9.017 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.423 -1.694 -7.752 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.403 -0.427 -6.541 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.552 -1.311 -5.535 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.673 -1.345 -7.051 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.803 -3.512 -6.593 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.843 -4.936 -6.691 1.00 2.19 H new ATOM 254 N LYS A 17 77.100 1.875 -6.737 1.00 1.41 N ATOM 255 CA LYS A 17 76.393 2.994 -6.050 1.00 1.21 C ATOM 256 C LYS A 17 75.804 3.955 -7.085 1.00 1.08 C ATOM 257 O LYS A 17 74.730 4.494 -6.905 1.00 0.97 O ATOM 258 CB LYS A 17 77.469 3.695 -5.221 1.00 1.52 C ATOM 259 CG LYS A 17 77.751 2.883 -3.957 1.00 2.28 C ATOM 260 CD LYS A 17 79.261 2.709 -3.790 1.00 2.64 C ATOM 261 CE LYS A 17 79.820 3.870 -2.964 1.00 2.74 C ATOM 262 NZ LYS A 17 80.826 3.248 -2.058 1.00 2.91 N ATOM 0 H LYS A 17 78.065 1.725 -6.443 1.00 1.41 H new ATOM 0 HA LYS A 17 75.567 2.644 -5.431 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.381 3.803 -5.807 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.140 4.700 -4.955 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.334 3.389 -3.086 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.267 1.909 -4.022 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.476 1.761 -3.297 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.744 2.677 -4.766 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.278 4.625 -3.603 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.032 4.367 -2.398 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.168 3.958 -1.379 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.387 2.459 -1.542 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.626 2.893 -2.619 1.00 2.91 H new ATOM 276 N ASN A 18 76.499 4.174 -8.167 1.00 1.19 N ATOM 277 CA ASN A 18 75.978 5.101 -9.215 1.00 1.13 C ATOM 278 C ASN A 18 74.684 4.547 -9.814 1.00 0.92 C ATOM 279 O ASN A 18 73.732 5.268 -10.037 1.00 0.77 O ATOM 280 CB ASN A 18 77.077 5.156 -10.276 1.00 1.38 C ATOM 281 CG ASN A 18 77.734 6.537 -10.261 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.087 7.529 -9.991 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.004 6.643 -10.543 1.00 2.51 N ATOM 0 H ASN A 18 77.405 3.752 -8.372 1.00 1.19 H new ATOM 0 HA ASN A 18 75.747 6.088 -8.815 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.823 4.385 -10.082 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.657 4.953 -11.261 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.453 7.559 -10.537 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.547 5.810 -10.770 1.00 2.51 H new ATOM 290 N GLU A 19 74.643 3.271 -10.080 1.00 1.02 N ATOM 291 CA GLU A 19 73.411 2.673 -10.667 1.00 0.98 C ATOM 292 C GLU A 19 72.224 2.878 -9.723 1.00 0.83 C ATOM 293 O GLU A 19 71.133 3.207 -10.145 1.00 0.82 O ATOM 294 CB GLU A 19 73.725 1.185 -10.820 1.00 1.25 C ATOM 295 CG GLU A 19 73.005 0.637 -12.054 1.00 1.54 C ATOM 296 CD GLU A 19 71.503 0.558 -11.774 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.096 -0.368 -11.093 1.00 2.60 O ATOM 298 OE2 GLU A 19 70.787 1.425 -12.246 1.00 2.48 O ATOM 0 H GLU A 19 75.408 2.617 -9.917 1.00 1.02 H new ATOM 0 HA GLU A 19 73.143 3.131 -11.619 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.801 1.037 -10.918 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.408 0.642 -9.930 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.192 1.281 -12.913 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.392 -0.351 -12.305 1.00 1.54 H new ATOM 305 N PHE A 20 72.426 2.690 -8.447 1.00 0.83 N ATOM 306 CA PHE A 20 71.309 2.877 -7.479 1.00 0.78 C ATOM 307 C PHE A 20 70.962 4.363 -7.355 1.00 0.69 C ATOM 308 O PHE A 20 69.834 4.729 -7.090 1.00 0.74 O ATOM 309 CB PHE A 20 71.839 2.337 -6.152 1.00 0.94 C ATOM 310 CG PHE A 20 72.023 0.843 -6.257 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.965 0.035 -6.690 1.00 1.96 C ATOM 312 CD2 PHE A 20 73.253 0.263 -5.920 1.00 2.07 C ATOM 313 CE1 PHE A 20 71.134 -1.351 -6.787 1.00 2.88 C ATOM 314 CE2 PHE A 20 73.422 -1.123 -6.017 1.00 2.93 C ATOM 315 CZ PHE A 20 72.363 -1.929 -6.450 1.00 3.19 C ATOM 0 H PHE A 20 73.317 2.415 -8.033 1.00 0.83 H new ATOM 0 HA PHE A 20 70.400 2.363 -7.792 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.787 2.815 -5.905 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.143 2.573 -5.347 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.017 0.482 -6.950 1.00 1.96 H new ATOM 0 HD2 PHE A 20 74.070 0.885 -5.586 1.00 2.07 H new ATOM 0 HE1 PHE A 20 70.317 -1.973 -7.121 1.00 2.88 H new ATOM 0 HE2 PHE A 20 74.370 -1.571 -5.758 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.494 -2.998 -6.524 1.00 3.19 H new ATOM 325 N LYS A 21 71.926 5.222 -7.548 1.00 0.73 N ATOM 326 CA LYS A 21 71.654 6.684 -7.443 1.00 0.83 C ATOM 327 C LYS A 21 70.467 7.061 -8.334 1.00 0.81 C ATOM 328 O LYS A 21 69.543 7.725 -7.906 1.00 0.97 O ATOM 329 CB LYS A 21 72.935 7.358 -7.936 1.00 1.00 C ATOM 330 CG LYS A 21 72.890 8.850 -7.603 1.00 1.37 C ATOM 331 CD LYS A 21 73.190 9.664 -8.862 1.00 1.81 C ATOM 332 CE LYS A 21 74.700 9.687 -9.108 1.00 2.52 C ATOM 333 NZ LYS A 21 75.044 11.128 -9.256 1.00 3.32 N ATOM 0 H LYS A 21 72.889 4.975 -7.774 1.00 0.73 H new ATOM 0 HA LYS A 21 71.399 6.990 -6.428 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.804 6.897 -7.468 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.041 7.218 -9.012 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.909 9.116 -7.211 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.618 9.082 -6.825 1.00 1.37 H new ATOM 0 HD2 LYS A 21 72.678 9.228 -9.720 1.00 1.81 H new ATOM 0 HD3 LYS A 21 72.814 10.681 -8.749 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.242 9.235 -8.277 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.963 9.124 -10.004 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 76.065 11.225 -9.428 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.518 11.530 -10.058 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.789 11.637 -8.386 1.00 3.32 H new ATOM 347 N ALA A 22 70.484 6.641 -9.569 1.00 0.78 N ATOM 348 CA ALA A 22 69.356 6.974 -10.485 1.00 0.87 C ATOM 349 C ALA A 22 68.047 6.393 -9.941 1.00 0.81 C ATOM 350 O ALA A 22 67.055 7.081 -9.818 1.00 0.83 O ATOM 351 CB ALA A 22 69.721 6.316 -11.816 1.00 0.97 C ATOM 0 H ALA A 22 71.230 6.082 -9.984 1.00 0.78 H new ATOM 0 HA ALA A 22 69.209 8.049 -10.588 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.938 6.515 -12.547 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.666 6.723 -12.176 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.820 5.240 -11.675 1.00 0.97 H new ATOM 357 N ALA A 23 68.042 5.128 -9.613 1.00 0.80 N ATOM 358 CA ALA A 23 66.800 4.502 -9.076 1.00 0.81 C ATOM 359 C ALA A 23 66.334 5.244 -7.820 1.00 0.74 C ATOM 360 O ALA A 23 65.156 5.439 -7.603 1.00 0.77 O ATOM 361 CB ALA A 23 67.198 3.066 -8.734 1.00 0.89 C ATOM 0 H ALA A 23 68.844 4.502 -9.694 1.00 0.80 H new ATOM 0 HA ALA A 23 65.977 4.538 -9.789 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.335 2.536 -8.331 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.546 2.561 -9.635 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.996 3.077 -7.992 1.00 0.89 H new ATOM 367 N PHE A 24 67.252 5.660 -6.990 1.00 0.71 N ATOM 368 CA PHE A 24 66.861 6.390 -5.750 1.00 0.72 C ATOM 369 C PHE A 24 66.048 7.638 -6.105 1.00 0.71 C ATOM 370 O PHE A 24 65.067 7.954 -5.462 1.00 0.73 O ATOM 371 CB PHE A 24 68.182 6.784 -5.088 1.00 0.82 C ATOM 372 CG PHE A 24 67.899 7.623 -3.865 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.644 8.994 -3.999 1.00 1.51 C ATOM 374 CD2 PHE A 24 67.890 7.031 -2.597 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.381 9.771 -2.866 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.626 7.809 -1.462 1.00 2.09 C ATOM 377 CZ PHE A 24 67.372 9.179 -1.597 1.00 1.85 C ATOM 0 H PHE A 24 68.255 5.526 -7.117 1.00 0.71 H new ATOM 0 HA PHE A 24 66.240 5.782 -5.092 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.742 5.892 -4.809 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.801 7.342 -5.790 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.650 9.451 -4.977 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.087 5.974 -2.493 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.185 10.828 -2.970 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.618 7.352 -0.483 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.169 9.779 -0.722 1.00 1.85 H new ATOM 387 N ASP A 25 66.452 8.349 -7.121 1.00 0.81 N ATOM 388 CA ASP A 25 65.705 9.578 -7.515 1.00 0.97 C ATOM 389 C ASP A 25 64.356 9.203 -8.135 1.00 1.04 C ATOM 390 O ASP A 25 63.494 10.040 -8.321 1.00 1.23 O ATOM 391 CB ASP A 25 66.596 10.267 -8.550 1.00 1.18 C ATOM 392 CG ASP A 25 67.974 10.535 -7.942 1.00 1.57 C ATOM 393 OD1 ASP A 25 68.042 11.290 -6.987 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.937 9.979 -8.443 1.00 2.18 O ATOM 0 H ASP A 25 67.267 8.133 -7.696 1.00 0.81 H new ATOM 0 HA ASP A 25 65.494 10.223 -6.662 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.694 9.640 -9.436 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.140 11.204 -8.871 1.00 1.18 H new ATOM 399 N ILE A 26 64.165 7.954 -8.461 1.00 0.99 N ATOM 400 CA ILE A 26 62.874 7.535 -9.072 1.00 1.18 C ATOM 401 C ILE A 26 61.823 7.278 -7.986 1.00 1.09 C ATOM 402 O ILE A 26 60.648 7.519 -8.180 1.00 1.23 O ATOM 403 CB ILE A 26 63.194 6.246 -9.823 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.142 6.569 -10.985 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.896 5.637 -10.358 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.103 5.444 -12.020 1.00 1.61 C ATOM 0 H ILE A 26 64.847 7.207 -8.330 1.00 0.99 H new ATOM 0 HA ILE A 26 62.463 8.302 -9.729 1.00 1.18 H new ATOM 0 HB ILE A 26 63.673 5.531 -9.154 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.853 7.512 -11.450 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.158 6.696 -10.612 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.121 4.716 -10.895 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.227 5.418 -9.526 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.414 6.343 -11.034 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.779 5.682 -12.841 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.414 4.509 -11.553 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.088 5.338 -12.404 1.00 1.61 H new ATOM 418 N PHE A 27 62.232 6.787 -6.848 1.00 0.94 N ATOM 419 CA PHE A 27 61.249 6.511 -5.761 1.00 0.95 C ATOM 420 C PHE A 27 60.835 7.815 -5.071 1.00 0.79 C ATOM 421 O PHE A 27 59.747 7.930 -4.546 1.00 0.87 O ATOM 422 CB PHE A 27 61.989 5.598 -4.785 1.00 1.05 C ATOM 423 CG PHE A 27 62.676 4.495 -5.556 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.941 3.707 -6.450 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.044 4.260 -5.377 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.576 2.685 -7.166 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.679 3.238 -6.092 1.00 2.24 C ATOM 428 CZ PHE A 27 63.945 2.450 -6.987 1.00 1.91 C ATOM 0 H PHE A 27 63.202 6.565 -6.624 1.00 0.94 H new ATOM 0 HA PHE A 27 60.335 6.052 -6.138 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.722 6.171 -4.217 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.290 5.173 -4.065 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.885 3.887 -6.587 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.610 4.868 -4.687 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.010 2.078 -7.857 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.735 3.057 -5.953 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.434 1.661 -7.539 1.00 1.91 H new ATOM 438 N VAL A 28 61.694 8.797 -5.070 1.00 0.76 N ATOM 439 CA VAL A 28 61.347 10.089 -4.415 1.00 0.78 C ATOM 440 C VAL A 28 60.522 10.963 -5.365 1.00 0.97 C ATOM 441 O VAL A 28 60.326 12.138 -5.126 1.00 1.39 O ATOM 442 CB VAL A 28 62.694 10.743 -4.115 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.573 9.768 -3.332 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.387 11.109 -5.430 1.00 1.34 C ATOM 0 H VAL A 28 62.621 8.760 -5.494 1.00 0.76 H new ATOM 0 HA VAL A 28 60.747 9.952 -3.516 1.00 0.78 H new ATOM 0 HB VAL A 28 62.535 11.644 -3.523 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.534 10.236 -3.118 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.081 9.506 -2.395 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.732 8.866 -3.923 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.349 11.576 -5.217 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.545 10.207 -6.021 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.762 11.805 -5.989 1.00 1.34 H new ATOM 454 N LEU A 29 60.036 10.401 -6.436 1.00 1.11 N ATOM 455 CA LEU A 29 59.224 11.201 -7.397 1.00 1.39 C ATOM 456 C LEU A 29 58.098 11.930 -6.659 1.00 1.56 C ATOM 457 O LEU A 29 57.733 13.037 -7.002 1.00 1.98 O ATOM 458 CB LEU A 29 58.650 10.179 -8.377 1.00 1.45 C ATOM 459 CG LEU A 29 59.137 10.499 -9.790 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.492 9.828 -10.028 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.124 9.975 -10.810 1.00 2.41 C ATOM 0 H LEU A 29 60.166 9.421 -6.688 1.00 1.11 H new ATOM 0 HA LEU A 29 59.816 11.963 -7.904 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.960 9.173 -8.093 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.561 10.199 -8.343 1.00 1.45 H new ATOM 0 HG LEU A 29 59.241 11.578 -9.902 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.839 10.056 -11.036 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.215 10.200 -9.302 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.388 8.749 -9.916 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.471 10.203 -11.818 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.020 8.896 -10.698 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.159 10.452 -10.642 1.00 2.41 H new ATOM 473 N GLY A 30 57.546 11.319 -5.647 1.00 1.92 N ATOM 474 CA GLY A 30 56.446 11.979 -4.888 1.00 2.16 C ATOM 475 C GLY A 30 56.938 12.335 -3.484 1.00 1.95 C ATOM 476 O GLY A 30 56.163 12.677 -2.612 1.00 2.01 O ATOM 0 H GLY A 30 57.809 10.392 -5.313 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.119 12.879 -5.409 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.584 11.315 -4.825 1.00 2.16 H new ATOM 480 N ALA A 31 58.221 12.260 -3.259 1.00 1.94 N ATOM 481 CA ALA A 31 58.761 12.597 -1.911 1.00 1.87 C ATOM 482 C ALA A 31 58.667 14.106 -1.667 1.00 2.03 C ATOM 483 O ALA A 31 58.281 14.861 -2.536 1.00 2.28 O ATOM 484 CB ALA A 31 60.223 12.148 -1.947 1.00 1.50 C ATOM 0 H ALA A 31 58.918 11.980 -3.949 1.00 1.94 H new ATOM 0 HA ALA A 31 58.206 12.111 -1.109 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.693 12.362 -0.987 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.270 11.077 -2.143 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.749 12.685 -2.737 1.00 1.50 H new ATOM 490 N GLU A 32 59.014 14.549 -0.491 1.00 2.22 N ATOM 491 CA GLU A 32 58.941 16.007 -0.194 1.00 2.52 C ATOM 492 C GLU A 32 60.344 16.620 -0.179 1.00 2.19 C ATOM 493 O GLU A 32 60.567 17.697 -0.695 1.00 2.44 O ATOM 494 CB GLU A 32 58.300 16.095 1.191 1.00 3.02 C ATOM 495 CG GLU A 32 56.912 15.454 1.153 1.00 3.65 C ATOM 496 CD GLU A 32 56.131 15.854 2.406 1.00 4.03 C ATOM 497 OE1 GLU A 32 55.601 16.953 2.424 1.00 4.40 O ATOM 498 OE2 GLU A 32 56.076 15.055 3.327 1.00 4.34 O ATOM 0 H GLU A 32 59.345 13.965 0.277 1.00 2.22 H new ATOM 0 HA GLU A 32 58.369 16.553 -0.945 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.926 15.589 1.926 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.223 17.137 1.502 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.376 15.775 0.260 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.002 14.369 1.099 1.00 3.65 H new ATOM 505 N ASP A 33 61.294 15.944 0.410 1.00 1.88 N ATOM 506 CA ASP A 33 62.680 16.493 0.457 1.00 1.82 C ATOM 507 C ASP A 33 63.586 15.737 -0.520 1.00 1.49 C ATOM 508 O ASP A 33 64.624 16.225 -0.922 1.00 1.70 O ATOM 509 CB ASP A 33 63.145 16.278 1.898 1.00 2.02 C ATOM 510 CG ASP A 33 63.283 14.780 2.175 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.452 14.030 1.692 1.00 2.79 O ATOM 512 OD2 ASP A 33 64.218 14.410 2.866 1.00 2.98 O ATOM 0 H ASP A 33 61.170 15.037 0.860 1.00 1.88 H new ATOM 0 HA ASP A 33 62.715 17.544 0.171 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.100 16.778 2.061 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.431 16.722 2.591 1.00 2.02 H new ATOM 517 N GLY A 34 63.204 14.551 -0.907 1.00 1.25 N ATOM 518 CA GLY A 34 64.046 13.772 -1.858 1.00 1.06 C ATOM 519 C GLY A 34 64.529 12.485 -1.185 1.00 0.97 C ATOM 520 O GLY A 34 65.714 12.230 -1.092 1.00 1.19 O ATOM 0 H GLY A 34 62.346 14.088 -0.606 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.473 13.532 -2.754 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.900 14.370 -2.176 1.00 1.06 H new ATOM 524 N CYS A 35 63.622 11.672 -0.719 1.00 0.83 N ATOM 525 CA CYS A 35 64.029 10.399 -0.056 1.00 0.79 C ATOM 526 C CYS A 35 63.088 9.266 -0.474 1.00 0.72 C ATOM 527 O CYS A 35 62.053 9.493 -1.068 1.00 0.75 O ATOM 528 CB CYS A 35 63.906 10.674 1.443 1.00 0.83 C ATOM 529 SG CYS A 35 65.475 11.319 2.069 1.00 1.87 S ATOM 0 H CYS A 35 62.616 11.833 -0.768 1.00 0.83 H new ATOM 0 HA CYS A 35 65.039 10.093 -0.330 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.106 11.391 1.627 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.641 9.758 1.971 1.00 0.83 H new ATOM 0 HG CYS A 35 65.312 12.546 2.467 1.00 1.87 H new ATOM 535 N ILE A 36 63.439 8.047 -0.169 1.00 0.68 N ATOM 536 CA ILE A 36 62.561 6.901 -0.553 1.00 0.69 C ATOM 537 C ILE A 36 61.784 6.409 0.671 1.00 0.78 C ATOM 538 O ILE A 36 62.258 5.585 1.429 1.00 0.91 O ATOM 539 CB ILE A 36 63.500 5.800 -1.064 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.741 6.416 -1.721 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.762 4.948 -2.098 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.621 5.303 -2.293 1.00 0.76 C ATOM 0 H ILE A 36 64.293 7.793 0.328 1.00 0.68 H new ATOM 0 HA ILE A 36 61.834 7.186 -1.313 1.00 0.69 H new ATOM 0 HB ILE A 36 63.812 5.185 -0.220 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.443 7.102 -2.514 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.302 6.998 -0.990 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.425 4.164 -2.464 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.885 4.495 -1.637 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.449 5.577 -2.931 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.503 5.741 -2.760 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.930 4.634 -1.490 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.058 4.740 -3.037 1.00 0.76 H new ATOM 554 N SER A 37 60.594 6.905 0.872 1.00 0.79 N ATOM 555 CA SER A 37 59.791 6.464 2.049 1.00 0.91 C ATOM 556 C SER A 37 59.371 5.000 1.887 1.00 0.85 C ATOM 557 O SER A 37 59.230 4.503 0.787 1.00 0.92 O ATOM 558 CB SER A 37 58.565 7.375 2.054 1.00 1.09 C ATOM 559 OG SER A 37 57.752 7.061 3.178 1.00 1.94 O ATOM 0 H SER A 37 60.143 7.596 0.273 1.00 0.79 H new ATOM 0 HA SER A 37 60.353 6.531 2.980 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.874 8.420 2.094 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.997 7.246 1.132 1.00 1.09 H new ATOM 0 HG SER A 37 56.965 7.645 3.186 1.00 1.94 H new ATOM 565 N THR A 38 59.170 4.307 2.974 1.00 0.88 N ATOM 566 CA THR A 38 58.761 2.877 2.881 1.00 1.02 C ATOM 567 C THR A 38 57.463 2.751 2.079 1.00 1.13 C ATOM 568 O THR A 38 57.253 1.790 1.365 1.00 1.48 O ATOM 569 CB THR A 38 58.545 2.431 4.326 1.00 1.12 C ATOM 570 OG1 THR A 38 58.178 1.058 4.348 1.00 1.47 O ATOM 571 CG2 THR A 38 57.436 3.268 4.954 1.00 1.25 C ATOM 0 H THR A 38 59.271 4.669 3.922 1.00 0.88 H new ATOM 0 HA THR A 38 59.508 2.265 2.375 1.00 1.02 H new ATOM 0 HB THR A 38 59.466 2.568 4.892 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.041 0.771 5.275 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.281 2.951 5.985 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.720 4.320 4.937 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.513 3.132 4.390 1.00 1.25 H new ATOM 579 N LYS A 39 56.590 3.717 2.187 1.00 1.09 N ATOM 580 CA LYS A 39 55.309 3.651 1.426 1.00 1.33 C ATOM 581 C LYS A 39 55.594 3.406 -0.058 1.00 1.20 C ATOM 582 O LYS A 39 54.902 2.658 -0.719 1.00 1.45 O ATOM 583 CB LYS A 39 54.657 5.020 1.625 1.00 1.57 C ATOM 584 CG LYS A 39 53.167 4.930 1.288 1.00 2.27 C ATOM 585 CD LYS A 39 52.393 4.460 2.519 1.00 2.86 C ATOM 586 CE LYS A 39 50.983 5.051 2.492 1.00 3.52 C ATOM 587 NZ LYS A 39 50.484 4.798 1.111 1.00 4.37 N ATOM 0 H LYS A 39 56.708 4.547 2.768 1.00 1.09 H new ATOM 0 HA LYS A 39 54.666 2.840 1.768 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.788 5.351 2.655 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.141 5.761 0.988 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.798 5.902 0.963 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.012 4.237 0.461 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.342 3.371 2.536 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.911 4.769 3.427 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.342 4.577 3.236 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.998 6.117 2.717 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.446 4.737 1.123 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.778 5.577 0.487 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.879 3.903 0.758 1.00 4.37 H new ATOM 601 N GLU A 40 56.612 4.030 -0.583 1.00 0.96 N ATOM 602 CA GLU A 40 56.947 3.836 -2.022 1.00 0.95 C ATOM 603 C GLU A 40 58.176 2.935 -2.160 1.00 0.84 C ATOM 604 O GLU A 40 59.053 3.182 -2.963 1.00 0.95 O ATOM 605 CB GLU A 40 57.250 5.239 -2.549 1.00 1.08 C ATOM 606 CG GLU A 40 56.129 5.684 -3.491 1.00 1.33 C ATOM 607 CD GLU A 40 56.091 7.212 -3.555 1.00 1.85 C ATOM 608 OE1 GLU A 40 56.958 7.833 -2.960 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.195 7.735 -4.197 1.00 1.99 O ATOM 0 H GLU A 40 57.227 4.667 -0.077 1.00 0.96 H new ATOM 0 HA GLU A 40 56.138 3.358 -2.575 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.341 5.939 -1.719 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.205 5.243 -3.075 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.292 5.272 -4.487 1.00 1.33 H new ATOM 0 HG3 GLU A 40 55.171 5.300 -3.140 1.00 1.33 H new ATOM 616 N LEU A 41 58.246 1.891 -1.380 1.00 0.81 N ATOM 617 CA LEU A 41 59.417 0.973 -1.464 1.00 0.75 C ATOM 618 C LEU A 41 58.963 -0.432 -1.867 1.00 0.77 C ATOM 619 O LEU A 41 59.542 -1.057 -2.733 1.00 0.77 O ATOM 620 CB LEU A 41 60.013 0.963 -0.057 1.00 0.82 C ATOM 621 CG LEU A 41 61.490 1.354 -0.125 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.050 1.494 1.291 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.267 0.269 -0.876 1.00 1.20 C ATOM 0 H LEU A 41 57.542 1.634 -0.688 1.00 0.81 H new ATOM 0 HA LEU A 41 60.142 1.296 -2.211 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.471 1.659 0.584 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.908 -0.027 0.387 1.00 0.82 H new ATOM 0 HG LEU A 41 61.590 2.305 -0.648 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.103 1.773 1.240 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.496 2.265 1.827 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.951 0.544 1.817 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.320 0.545 -0.926 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.165 -0.681 -0.351 1.00 1.20 H new ATOM 0 HD23 LEU A 41 61.869 0.170 -1.886 1.00 1.20 H new ATOM 635 N GLY A 42 57.932 -0.935 -1.243 1.00 0.88 N ATOM 636 CA GLY A 42 57.443 -2.300 -1.592 1.00 1.02 C ATOM 637 C GLY A 42 57.429 -2.467 -3.112 1.00 0.99 C ATOM 638 O GLY A 42 58.022 -3.380 -3.651 1.00 1.11 O ATOM 0 H GLY A 42 57.408 -0.461 -0.508 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.086 -3.054 -1.139 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.441 -2.452 -1.190 1.00 1.02 H new ATOM 642 N LYS A 43 56.758 -1.591 -3.809 1.00 0.91 N ATOM 643 CA LYS A 43 56.710 -1.702 -5.295 1.00 1.00 C ATOM 644 C LYS A 43 58.105 -1.484 -5.886 1.00 0.84 C ATOM 645 O LYS A 43 58.390 -1.890 -6.996 1.00 0.89 O ATOM 646 CB LYS A 43 55.758 -0.594 -5.745 1.00 1.12 C ATOM 647 CG LYS A 43 54.346 -1.165 -5.897 1.00 1.32 C ATOM 648 CD LYS A 43 53.346 -0.018 -6.059 1.00 1.85 C ATOM 649 CE LYS A 43 53.081 0.623 -4.695 1.00 2.24 C ATOM 650 NZ LYS A 43 53.148 2.090 -4.941 1.00 2.80 N ATOM 0 H LYS A 43 56.242 -0.805 -3.415 1.00 0.91 H new ATOM 0 HA LYS A 43 56.375 -2.685 -5.625 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.757 0.217 -5.017 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.095 -0.172 -6.692 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.301 -1.826 -6.763 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.089 -1.765 -5.024 1.00 1.32 H new ATOM 0 HD2 LYS A 43 53.738 0.726 -6.752 1.00 1.85 H new ATOM 0 HD3 LYS A 43 52.414 -0.391 -6.485 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.106 0.332 -4.305 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.824 0.311 -3.961 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.976 2.599 -4.051 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 54.090 2.338 -5.306 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.425 2.358 -5.639 1.00 2.80 H new ATOM 664 N VAL A 44 58.979 -0.850 -5.153 1.00 0.75 N ATOM 665 CA VAL A 44 60.356 -0.610 -5.674 1.00 0.68 C ATOM 666 C VAL A 44 61.204 -1.874 -5.521 1.00 0.68 C ATOM 667 O VAL A 44 61.851 -2.316 -6.450 1.00 0.76 O ATOM 668 CB VAL A 44 60.917 0.519 -4.811 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.392 0.737 -5.150 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.135 1.805 -5.087 1.00 1.70 C ATOM 0 H VAL A 44 58.800 -0.488 -4.216 1.00 0.75 H new ATOM 0 HA VAL A 44 60.358 -0.351 -6.733 1.00 0.68 H new ATOM 0 HB VAL A 44 60.823 0.253 -3.758 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.792 1.543 -4.534 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.949 -0.179 -4.955 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.488 1.003 -6.203 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.533 2.612 -4.472 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.230 2.070 -6.140 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.083 1.650 -4.846 1.00 1.70 H new ATOM 680 N MET A 45 61.206 -2.460 -4.355 1.00 0.79 N ATOM 681 CA MET A 45 62.010 -3.698 -4.144 1.00 0.99 C ATOM 682 C MET A 45 61.698 -4.718 -5.240 1.00 1.03 C ATOM 683 O MET A 45 62.527 -5.531 -5.602 1.00 1.16 O ATOM 684 CB MET A 45 61.574 -4.228 -2.778 1.00 1.26 C ATOM 685 CG MET A 45 62.323 -3.478 -1.675 1.00 1.54 C ATOM 686 SD MET A 45 63.747 -4.459 -1.138 1.00 2.11 S ATOM 687 CE MET A 45 65.034 -3.371 -1.801 1.00 1.74 C ATOM 0 H MET A 45 60.686 -2.136 -3.540 1.00 0.79 H new ATOM 0 HA MET A 45 63.082 -3.507 -4.181 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.499 -4.100 -2.653 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.778 -5.296 -2.709 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.655 -2.507 -2.042 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.658 -3.291 -0.832 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.008 -3.692 -1.431 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.026 -3.419 -2.890 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.844 -2.346 -1.482 1.00 1.74 H new ATOM 697 N ARG A 46 60.507 -4.681 -5.774 1.00 1.05 N ATOM 698 CA ARG A 46 60.143 -5.648 -6.849 1.00 1.22 C ATOM 699 C ARG A 46 60.774 -5.218 -8.176 1.00 1.26 C ATOM 700 O ARG A 46 61.143 -6.037 -8.994 1.00 1.51 O ATOM 701 CB ARG A 46 58.618 -5.588 -6.937 1.00 1.28 C ATOM 702 CG ARG A 46 58.006 -6.372 -5.775 1.00 1.46 C ATOM 703 CD ARG A 46 56.722 -5.679 -5.312 1.00 1.98 C ATOM 704 NE ARG A 46 55.788 -6.787 -4.968 1.00 2.34 N ATOM 705 CZ ARG A 46 55.368 -7.599 -5.900 1.00 2.82 C ATOM 706 NH1 ARG A 46 55.415 -7.237 -7.153 1.00 3.34 N ATOM 707 NH2 ARG A 46 54.902 -8.776 -5.578 1.00 3.26 N ATOM 0 H ARG A 46 59.772 -4.024 -5.513 1.00 1.05 H new ATOM 0 HA ARG A 46 60.498 -6.656 -6.637 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.282 -4.551 -6.906 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.282 -6.004 -7.887 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.789 -7.394 -6.086 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.716 -6.434 -4.950 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.908 -5.038 -4.450 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.310 -5.045 -6.098 1.00 1.98 H new ATOM 0 HE ARG A 46 55.477 -6.911 -4.005 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.780 -6.319 -7.405 1.00 3.34 H new ATOM 0 HH12 ARG A 46 55.087 -7.872 -7.880 1.00 3.34 H new ATOM 0 HH21 ARG A 46 54.866 -9.060 -4.599 1.00 3.26 H new ATOM 0 HH22 ARG A 46 54.574 -9.411 -6.306 1.00 3.26 H new ATOM 721 N MET A 47 60.900 -3.938 -8.395 1.00 1.11 N ATOM 722 CA MET A 47 61.508 -3.454 -9.667 1.00 1.26 C ATOM 723 C MET A 47 62.978 -3.873 -9.742 1.00 1.19 C ATOM 724 O MET A 47 63.380 -4.612 -10.619 1.00 1.31 O ATOM 725 CB MET A 47 61.389 -1.930 -9.609 1.00 1.28 C ATOM 726 CG MET A 47 60.009 -1.505 -10.110 1.00 1.46 C ATOM 727 SD MET A 47 60.145 0.069 -10.992 1.00 1.99 S ATOM 728 CE MET A 47 61.288 0.875 -9.844 1.00 2.19 C ATOM 0 H MET A 47 60.608 -3.206 -7.748 1.00 1.11 H new ATOM 0 HA MET A 47 61.013 -3.869 -10.545 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.539 -1.582 -8.587 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.166 -1.471 -10.220 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.599 -2.269 -10.770 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.321 -1.405 -9.271 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.190 1.957 -9.932 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.053 0.571 -8.824 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.310 0.583 -10.083 1.00 2.19 H new ATOM 738 N LEU A 48 63.783 -3.408 -8.827 1.00 1.09 N ATOM 739 CA LEU A 48 65.227 -3.779 -8.842 1.00 1.18 C ATOM 740 C LEU A 48 65.381 -5.292 -9.013 1.00 1.51 C ATOM 741 O LEU A 48 65.823 -5.771 -10.038 1.00 1.89 O ATOM 742 CB LEU A 48 65.762 -3.337 -7.480 1.00 1.18 C ATOM 743 CG LEU A 48 65.745 -1.811 -7.395 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.225 -1.371 -6.011 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.674 -1.231 -8.464 1.00 1.70 C ATOM 0 H LEU A 48 63.503 -2.786 -8.068 1.00 1.09 H new ATOM 0 HA LEU A 48 65.767 -3.309 -9.664 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.153 -3.763 -6.683 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.777 -3.708 -7.338 1.00 1.18 H new ATOM 0 HG LEU A 48 64.730 -1.450 -7.559 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.213 -0.283 -5.951 1.00 2.05 H new ATOM 0 HD12 LEU A 48 65.565 -1.784 -5.249 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.240 -1.732 -5.846 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.663 -0.143 -8.404 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.689 -1.593 -8.299 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.333 -1.544 -9.451 1.00 1.70 H new ATOM 757 N GLY A 49 65.020 -6.046 -8.012 1.00 1.56 N ATOM 758 CA GLY A 49 65.143 -7.528 -8.109 1.00 1.97 C ATOM 759 C GLY A 49 64.978 -8.139 -6.717 1.00 1.69 C ATOM 760 O GLY A 49 65.635 -9.099 -6.366 1.00 1.87 O ATOM 0 H GLY A 49 64.644 -5.699 -7.129 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.385 -7.924 -8.785 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.114 -7.798 -8.525 1.00 1.97 H new ATOM 764 N GLN A 50 64.107 -7.585 -5.918 1.00 1.38 N ATOM 765 CA GLN A 50 63.899 -8.127 -4.546 1.00 1.26 C ATOM 766 C GLN A 50 62.423 -8.476 -4.332 1.00 1.19 C ATOM 767 O GLN A 50 61.571 -8.130 -5.126 1.00 1.25 O ATOM 768 CB GLN A 50 64.320 -6.996 -3.606 1.00 1.39 C ATOM 769 CG GLN A 50 65.811 -6.707 -3.787 1.00 1.69 C ATOM 770 CD GLN A 50 66.580 -7.201 -2.560 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.988 -7.544 -1.556 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.883 -7.253 -2.598 1.00 2.76 N ATOM 0 H GLN A 50 63.530 -6.779 -6.157 1.00 1.38 H new ATOM 0 HA GLN A 50 64.471 -9.039 -4.372 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.737 -6.099 -3.816 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.116 -7.274 -2.572 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.182 -7.202 -4.685 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.971 -5.637 -3.923 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.381 -6.965 -3.441 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.404 -7.582 -1.785 1.00 2.76 H new ATOM 781 N ASN A 51 62.116 -9.157 -3.262 1.00 1.22 N ATOM 782 CA ASN A 51 60.697 -9.526 -2.990 1.00 1.29 C ATOM 783 C ASN A 51 60.447 -9.563 -1.481 1.00 1.25 C ATOM 784 O ASN A 51 60.201 -10.610 -0.917 1.00 1.41 O ATOM 785 CB ASN A 51 60.526 -10.918 -3.600 1.00 1.54 C ATOM 786 CG ASN A 51 59.748 -10.810 -4.913 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.844 -10.007 -5.032 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.064 -11.589 -5.910 1.00 2.57 N ATOM 0 H ASN A 51 62.788 -9.474 -2.563 1.00 1.22 H new ATOM 0 HA ASN A 51 59.992 -8.810 -3.412 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.502 -11.370 -3.780 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.996 -11.569 -2.904 1.00 1.54 H new ATOM 0 HD21 ASN A 51 59.552 -11.524 -6.790 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.823 -12.263 -5.810 1.00 2.57 H new ATOM 795 N PRO A 52 60.525 -8.408 -0.879 1.00 1.15 N ATOM 796 CA PRO A 52 60.311 -8.293 0.586 1.00 1.20 C ATOM 797 C PRO A 52 58.832 -8.475 0.934 1.00 1.33 C ATOM 798 O PRO A 52 57.958 -8.222 0.128 1.00 1.45 O ATOM 799 CB PRO A 52 60.771 -6.872 0.903 1.00 1.19 C ATOM 800 CG PRO A 52 60.618 -6.120 -0.380 1.00 1.20 C ATOM 801 CD PRO A 52 60.815 -7.110 -1.498 1.00 1.14 C ATOM 0 HA PRO A 52 60.849 -9.051 1.155 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.167 -6.429 1.695 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.805 -6.860 1.247 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.632 -5.660 -0.442 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.350 -5.315 -0.445 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.144 -6.907 -2.333 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.832 -7.073 -1.889 1.00 1.14 H new ATOM 809 N THR A 53 58.545 -8.907 2.132 1.00 1.39 N ATOM 810 CA THR A 53 57.124 -9.103 2.538 1.00 1.58 C ATOM 811 C THR A 53 56.531 -7.781 3.034 1.00 1.47 C ATOM 812 O THR A 53 57.226 -6.790 3.142 1.00 1.27 O ATOM 813 CB THR A 53 57.170 -10.128 3.675 1.00 1.77 C ATOM 814 OG1 THR A 53 58.508 -10.268 4.134 1.00 1.69 O ATOM 815 CG2 THR A 53 56.657 -11.477 3.172 1.00 1.97 C ATOM 0 H THR A 53 59.235 -9.133 2.848 1.00 1.39 H new ATOM 0 HA THR A 53 56.502 -9.443 1.710 1.00 1.58 H new ATOM 0 HB THR A 53 56.539 -9.786 4.496 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.644 -11.178 4.472 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.691 -12.204 3.983 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.630 -11.369 2.824 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.284 -11.821 2.350 1.00 1.97 H new ATOM 823 N PRO A 54 55.259 -7.815 3.317 1.00 1.64 N ATOM 824 CA PRO A 54 54.552 -6.605 3.807 1.00 1.63 C ATOM 825 C PRO A 54 54.949 -6.297 5.255 1.00 1.55 C ATOM 826 O PRO A 54 55.110 -5.154 5.634 1.00 1.47 O ATOM 827 CB PRO A 54 53.079 -6.990 3.717 1.00 1.92 C ATOM 828 CG PRO A 54 53.064 -8.485 3.793 1.00 2.08 C ATOM 829 CD PRO A 54 54.364 -8.972 3.208 1.00 1.93 C ATOM 0 HA PRO A 54 54.790 -5.710 3.233 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.505 -6.548 4.531 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.635 -6.638 2.786 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.958 -8.817 4.826 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.217 -8.890 3.240 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.752 -9.830 3.757 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.242 -9.286 2.171 1.00 1.93 H new ATOM 837 N GLU A 55 55.102 -7.306 6.069 1.00 1.61 N ATOM 838 CA GLU A 55 55.484 -7.066 7.491 1.00 1.58 C ATOM 839 C GLU A 55 56.985 -6.777 7.598 1.00 1.42 C ATOM 840 O GLU A 55 57.440 -6.151 8.534 1.00 1.36 O ATOM 841 CB GLU A 55 55.139 -8.365 8.219 1.00 1.74 C ATOM 842 CG GLU A 55 54.573 -8.040 9.603 1.00 2.16 C ATOM 843 CD GLU A 55 55.675 -8.194 10.654 1.00 2.56 C ATOM 844 OE1 GLU A 55 56.785 -8.527 10.275 1.00 3.10 O ATOM 845 OE2 GLU A 55 55.388 -7.976 11.820 1.00 2.83 O ATOM 0 H GLU A 55 54.979 -8.285 5.812 1.00 1.61 H new ATOM 0 HA GLU A 55 54.964 -6.207 7.916 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.411 -8.936 7.642 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.028 -8.988 8.315 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.181 -7.023 9.618 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.741 -8.706 9.833 1.00 2.16 H new ATOM 852 N GLU A 56 57.756 -7.229 6.647 1.00 1.38 N ATOM 853 CA GLU A 56 59.226 -6.981 6.699 1.00 1.26 C ATOM 854 C GLU A 56 59.561 -5.635 6.049 1.00 1.14 C ATOM 855 O GLU A 56 60.564 -5.020 6.356 1.00 1.07 O ATOM 856 CB GLU A 56 59.850 -8.129 5.904 1.00 1.32 C ATOM 857 CG GLU A 56 59.998 -9.356 6.807 1.00 2.10 C ATOM 858 CD GLU A 56 60.746 -10.457 6.054 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.909 -10.321 4.853 1.00 3.40 O ATOM 860 OE2 GLU A 56 61.144 -11.419 6.692 1.00 3.18 O ATOM 0 H GLU A 56 57.433 -7.758 5.837 1.00 1.38 H new ATOM 0 HA GLU A 56 59.601 -6.941 7.722 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.226 -8.371 5.044 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.824 -7.830 5.517 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.539 -9.089 7.715 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.016 -9.714 7.115 1.00 2.10 H new ATOM 867 N LEU A 57 58.733 -5.175 5.154 1.00 1.17 N ATOM 868 CA LEU A 57 59.007 -3.871 4.485 1.00 1.13 C ATOM 869 C LEU A 57 59.465 -2.833 5.513 1.00 1.06 C ATOM 870 O LEU A 57 60.634 -2.513 5.610 1.00 1.02 O ATOM 871 CB LEU A 57 57.672 -3.457 3.862 1.00 1.24 C ATOM 872 CG LEU A 57 57.856 -3.236 2.359 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.177 -4.371 1.588 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.223 -1.901 1.961 1.00 1.87 C ATOM 0 H LEU A 57 57.878 -5.645 4.856 1.00 1.17 H new ATOM 0 HA LEU A 57 59.798 -3.948 3.740 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.922 -4.228 4.038 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.307 -2.544 4.332 1.00 1.24 H new ATOM 0 HG LEU A 57 58.920 -3.221 2.121 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.308 -4.213 0.518 1.00 1.93 H new ATOM 0 HD12 LEU A 57 57.625 -5.323 1.872 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.113 -4.386 1.825 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.353 -1.741 0.891 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.159 -1.917 2.199 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.705 -1.092 2.510 1.00 1.87 H new ATOM 886 N GLN A 58 58.554 -2.305 6.284 1.00 1.09 N ATOM 887 CA GLN A 58 58.936 -1.288 7.305 1.00 1.08 C ATOM 888 C GLN A 58 60.042 -1.833 8.214 1.00 1.04 C ATOM 889 O GLN A 58 61.024 -1.169 8.480 1.00 1.05 O ATOM 890 CB GLN A 58 57.658 -1.038 8.107 1.00 1.15 C ATOM 891 CG GLN A 58 57.967 -0.117 9.288 1.00 1.39 C ATOM 892 CD GLN A 58 58.483 1.226 8.767 1.00 1.62 C ATOM 893 OE1 GLN A 58 59.741 1.346 8.445 1.00 2.20 O flip ATOM 894 NE2 GLN A 58 57.732 2.175 8.654 1.00 1.88 N flip ATOM 0 H GLN A 58 57.561 -2.534 6.251 1.00 1.09 H new ATOM 0 HA GLN A 58 59.322 -0.375 6.853 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.899 -0.586 7.469 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.251 -1.983 8.466 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.070 0.034 9.889 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.712 -0.578 9.937 1.00 1.39 H new ATOM 0 HE21 GLN A 58 56.748 2.080 8.906 1.00 1.88 H new ATOM 0 HE22 GLN A 58 58.086 3.067 8.307 1.00 1.88 H new ATOM 903 N GLU A 59 59.888 -3.037 8.696 1.00 1.07 N ATOM 904 CA GLU A 59 60.930 -3.623 9.590 1.00 1.09 C ATOM 905 C GLU A 59 62.323 -3.438 8.982 1.00 1.07 C ATOM 906 O GLU A 59 63.176 -2.784 9.549 1.00 1.08 O ATOM 907 CB GLU A 59 60.581 -5.109 9.688 1.00 1.17 C ATOM 908 CG GLU A 59 61.547 -5.796 10.653 1.00 1.28 C ATOM 909 CD GLU A 59 60.869 -7.020 11.273 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.642 -7.976 10.551 1.00 2.48 O ATOM 911 OE2 GLU A 59 60.588 -6.979 12.459 1.00 2.18 O ATOM 0 H GLU A 59 59.087 -3.640 8.510 1.00 1.07 H new ATOM 0 HA GLU A 59 60.947 -3.142 10.568 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.555 -5.231 10.035 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.641 -5.574 8.704 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.452 -6.097 10.125 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.851 -5.101 11.435 1.00 1.28 H new ATOM 918 N MET A 60 62.560 -4.011 7.834 1.00 1.08 N ATOM 919 CA MET A 60 63.900 -3.870 7.193 1.00 1.09 C ATOM 920 C MET A 60 64.345 -2.405 7.207 1.00 1.10 C ATOM 921 O MET A 60 65.465 -2.091 7.556 1.00 1.47 O ATOM 922 CB MET A 60 63.702 -4.354 5.756 1.00 1.09 C ATOM 923 CG MET A 60 63.930 -5.865 5.690 1.00 1.42 C ATOM 924 SD MET A 60 65.699 -6.214 5.854 1.00 1.89 S ATOM 925 CE MET A 60 65.575 -8.019 5.812 1.00 1.71 C ATOM 0 H MET A 60 61.885 -4.570 7.312 1.00 1.08 H new ATOM 0 HA MET A 60 64.669 -4.439 7.716 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.695 -4.112 5.415 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.396 -3.841 5.090 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.375 -6.363 6.485 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.556 -6.259 4.745 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.570 -8.454 5.900 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.955 -8.360 6.641 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.125 -8.331 4.870 1.00 1.71 H new ATOM 935 N ILE A 61 63.476 -1.508 6.829 1.00 0.91 N ATOM 936 CA ILE A 61 63.851 -0.064 6.820 1.00 0.95 C ATOM 937 C ILE A 61 63.970 0.462 8.252 1.00 0.94 C ATOM 938 O ILE A 61 64.978 1.021 8.636 1.00 1.06 O ATOM 939 CB ILE A 61 62.708 0.636 6.086 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.539 0.012 4.698 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.031 2.124 5.939 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.111 0.248 4.202 1.00 1.56 C ATOM 0 H ILE A 61 62.523 -1.711 6.526 1.00 0.91 H new ATOM 0 HA ILE A 61 64.813 0.109 6.338 1.00 0.95 H new ATOM 0 HB ILE A 61 61.785 0.520 6.654 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.254 0.450 4.001 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.749 -1.057 4.740 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.216 2.623 5.415 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.154 2.569 6.926 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.953 2.242 5.370 1.00 1.55 H new ATOM 0 HD11 ILE A 61 60.991 -0.196 3.214 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.405 -0.211 4.894 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.918 1.319 4.144 1.00 1.56 H new ATOM 954 N ASP A 62 62.949 0.288 9.044 1.00 1.09 N ATOM 955 CA ASP A 62 63.004 0.779 10.450 1.00 1.09 C ATOM 956 C ASP A 62 64.216 0.186 11.173 1.00 1.11 C ATOM 957 O ASP A 62 64.725 0.753 12.120 1.00 1.24 O ATOM 958 CB ASP A 62 61.707 0.289 11.092 1.00 1.22 C ATOM 959 CG ASP A 62 61.228 1.311 12.125 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.974 1.584 13.049 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.122 1.804 11.972 1.00 1.87 O ATOM 0 H ASP A 62 62.079 -0.173 8.779 1.00 1.09 H new ATOM 0 HA ASP A 62 63.102 1.863 10.503 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.943 0.144 10.328 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.868 -0.678 11.569 1.00 1.22 H new ATOM 966 N GLU A 63 64.683 -0.950 10.736 1.00 1.18 N ATOM 967 CA GLU A 63 65.863 -1.577 11.400 1.00 1.31 C ATOM 968 C GLU A 63 67.149 -0.870 10.967 1.00 1.18 C ATOM 969 O GLU A 63 67.934 -0.432 11.784 1.00 1.41 O ATOM 970 CB GLU A 63 65.862 -3.029 10.921 1.00 1.50 C ATOM 971 CG GLU A 63 65.096 -3.898 11.922 1.00 1.93 C ATOM 972 CD GLU A 63 66.083 -4.547 12.894 1.00 1.91 C ATOM 973 OE1 GLU A 63 67.023 -3.876 13.289 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.882 -5.703 13.228 1.00 2.24 O ATOM 0 H GLU A 63 64.300 -1.472 9.948 1.00 1.18 H new ATOM 0 HA GLU A 63 65.812 -1.507 12.487 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.400 -3.098 9.936 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.885 -3.390 10.819 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.375 -3.291 12.470 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.530 -4.666 11.395 1.00 1.93 H new ATOM 981 N VAL A 64 67.371 -0.759 9.687 1.00 0.93 N ATOM 982 CA VAL A 64 68.608 -0.083 9.199 1.00 0.92 C ATOM 983 C VAL A 64 68.470 1.437 9.332 1.00 0.95 C ATOM 984 O VAL A 64 69.446 2.160 9.341 1.00 1.37 O ATOM 985 CB VAL A 64 68.727 -0.493 7.730 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.739 0.314 6.884 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.152 -0.226 7.242 1.00 1.51 C ATOM 0 H VAL A 64 66.750 -1.107 8.957 1.00 0.93 H new ATOM 0 HA VAL A 64 69.491 -0.367 9.772 1.00 0.92 H new ATOM 0 HB VAL A 64 68.499 -1.554 7.633 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.828 0.018 5.839 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.723 0.123 7.230 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.961 1.377 6.980 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.239 -0.518 6.195 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.378 0.835 7.343 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.856 -0.805 7.840 1.00 1.51 H new ATOM 997 N ASP A 65 67.264 1.928 9.432 1.00 0.96 N ATOM 998 CA ASP A 65 67.065 3.399 9.561 1.00 1.02 C ATOM 999 C ASP A 65 67.381 3.858 10.989 1.00 1.06 C ATOM 1000 O ASP A 65 66.506 3.960 11.825 1.00 1.22 O ATOM 1001 CB ASP A 65 65.588 3.630 9.242 1.00 1.24 C ATOM 1002 CG ASP A 65 65.284 5.128 9.295 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.210 5.906 9.132 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.131 5.473 9.496 1.00 1.96 O ATOM 0 H ASP A 65 66.408 1.373 9.430 1.00 0.96 H new ATOM 0 HA ASP A 65 67.720 3.960 8.895 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.352 3.235 8.254 1.00 1.24 H new ATOM 0 HB3 ASP A 65 64.962 3.095 9.957 1.00 1.24 H new ATOM 1009 N GLU A 66 68.623 4.138 11.270 1.00 1.15 N ATOM 1010 CA GLU A 66 68.992 4.592 12.642 1.00 1.37 C ATOM 1011 C GLU A 66 69.141 6.117 12.668 1.00 1.34 C ATOM 1012 O GLU A 66 69.743 6.675 13.563 1.00 1.62 O ATOM 1013 CB GLU A 66 70.331 3.915 12.938 1.00 1.74 C ATOM 1014 CG GLU A 66 70.114 2.412 13.125 1.00 1.95 C ATOM 1015 CD GLU A 66 71.280 1.823 13.921 1.00 2.73 C ATOM 1016 OE1 GLU A 66 72.315 2.466 13.981 1.00 3.39 O ATOM 1017 OE2 GLU A 66 71.118 0.739 14.458 1.00 3.12 O ATOM 0 H GLU A 66 69.398 4.073 10.611 1.00 1.15 H new ATOM 0 HA GLU A 66 68.235 4.333 13.382 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.029 4.093 12.120 1.00 1.74 H new ATOM 0 HB3 GLU A 66 70.776 4.343 13.836 1.00 1.74 H new ATOM 0 HG2 GLU A 66 69.175 2.232 13.648 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.038 1.921 12.155 1.00 1.95 H new ATOM 1024 N ASP A 67 68.598 6.792 11.691 1.00 1.42 N ATOM 1025 CA ASP A 67 68.708 8.279 11.658 1.00 1.67 C ATOM 1026 C ASP A 67 67.573 8.913 12.467 1.00 1.70 C ATOM 1027 O ASP A 67 67.712 9.992 13.009 1.00 2.12 O ATOM 1028 CB ASP A 67 68.589 8.652 10.180 1.00 2.50 C ATOM 1029 CG ASP A 67 69.843 8.192 9.432 1.00 3.17 C ATOM 1030 OD1 ASP A 67 70.867 8.032 10.074 1.00 3.83 O ATOM 1031 OD2 ASP A 67 69.755 8.006 8.229 1.00 3.45 O ATOM 0 H ASP A 67 68.083 6.378 10.914 1.00 1.42 H new ATOM 0 HA ASP A 67 69.642 8.634 12.093 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.704 8.186 9.747 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.466 9.730 10.075 1.00 2.50 H new ATOM 1036 N GLY A 68 66.451 8.251 12.554 1.00 1.77 N ATOM 1037 CA GLY A 68 65.311 8.817 13.330 1.00 2.43 C ATOM 1038 C GLY A 68 64.353 9.546 12.384 1.00 2.01 C ATOM 1039 O GLY A 68 63.351 10.092 12.803 1.00 2.65 O ATOM 0 H GLY A 68 66.275 7.344 12.122 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.784 8.020 13.853 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.682 9.506 14.089 1.00 2.43 H new ATOM 1043 N SER A 69 64.651 9.562 11.114 1.00 1.59 N ATOM 1044 CA SER A 69 63.755 10.260 10.147 1.00 1.99 C ATOM 1045 C SER A 69 62.627 9.325 9.701 1.00 1.42 C ATOM 1046 O SER A 69 61.526 9.756 9.417 1.00 1.97 O ATOM 1047 CB SER A 69 64.652 10.618 8.964 1.00 2.89 C ATOM 1048 OG SER A 69 65.552 9.547 8.715 1.00 3.53 O ATOM 0 H SER A 69 65.475 9.123 10.704 1.00 1.59 H new ATOM 0 HA SER A 69 63.284 11.141 10.583 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.046 10.812 8.079 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.207 11.532 9.177 1.00 2.89 H new ATOM 0 HG SER A 69 66.128 9.774 7.955 1.00 3.53 H new ATOM 1054 N GLY A 70 62.892 8.049 9.635 1.00 1.23 N ATOM 1055 CA GLY A 70 61.836 7.090 9.205 1.00 1.51 C ATOM 1056 C GLY A 70 61.857 6.961 7.681 1.00 1.28 C ATOM 1057 O GLY A 70 60.915 6.493 7.074 1.00 1.42 O ATOM 0 H GLY A 70 63.794 7.629 9.860 1.00 1.23 H new ATOM 0 HA2 GLY A 70 62.004 6.117 9.666 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.858 7.436 9.538 1.00 1.51 H new ATOM 1061 N THR A 71 62.928 7.371 7.058 1.00 1.12 N ATOM 1062 CA THR A 71 63.013 7.272 5.573 1.00 0.98 C ATOM 1063 C THR A 71 64.302 6.557 5.164 1.00 0.88 C ATOM 1064 O THR A 71 65.237 6.456 5.933 1.00 0.92 O ATOM 1065 CB THR A 71 63.021 8.719 5.079 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.695 9.537 6.026 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.583 9.211 4.909 1.00 1.34 C ATOM 0 H THR A 71 63.749 7.771 7.514 1.00 1.12 H new ATOM 0 HA THR A 71 62.186 6.702 5.149 1.00 0.98 H new ATOM 0 HB THR A 71 63.536 8.773 4.120 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.703 10.465 5.710 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.591 10.243 4.557 1.00 1.34 H new ATOM 0 HG22 THR A 71 61.067 8.583 4.182 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.065 9.158 5.867 1.00 1.34 H new ATOM 1075 N VAL A 72 64.358 6.055 3.961 1.00 0.83 N ATOM 1076 CA VAL A 72 65.589 5.343 3.510 1.00 0.76 C ATOM 1077 C VAL A 72 66.415 6.245 2.590 1.00 0.68 C ATOM 1078 O VAL A 72 66.048 6.498 1.460 1.00 0.72 O ATOM 1079 CB VAL A 72 65.091 4.114 2.745 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.206 3.070 2.683 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.875 3.513 3.458 1.00 1.02 C ATOM 0 H VAL A 72 63.608 6.106 3.272 1.00 0.83 H new ATOM 0 HA VAL A 72 66.229 5.066 4.347 1.00 0.76 H new ATOM 0 HB VAL A 72 64.806 4.411 1.736 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.854 2.194 2.139 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.071 3.492 2.171 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.489 2.779 3.695 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.526 2.639 2.908 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.155 3.218 4.469 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.077 4.254 3.505 1.00 1.02 H new ATOM 1091 N ASP A 73 67.530 6.730 3.063 1.00 0.72 N ATOM 1092 CA ASP A 73 68.380 7.611 2.213 1.00 0.76 C ATOM 1093 C ASP A 73 69.413 6.770 1.458 1.00 0.83 C ATOM 1094 O ASP A 73 69.566 5.592 1.708 1.00 1.49 O ATOM 1095 CB ASP A 73 69.071 8.560 3.193 1.00 0.98 C ATOM 1096 CG ASP A 73 69.368 9.887 2.494 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.694 10.187 1.523 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.266 10.582 2.942 1.00 1.99 O ATOM 0 H ASP A 73 67.889 6.554 4.001 1.00 0.72 H new ATOM 0 HA ASP A 73 67.801 8.152 1.465 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.435 8.729 4.062 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.996 8.113 3.557 1.00 0.98 H new ATOM 1103 N PHE A 74 70.120 7.363 0.537 1.00 0.67 N ATOM 1104 CA PHE A 74 71.139 6.587 -0.227 1.00 0.64 C ATOM 1105 C PHE A 74 71.942 5.694 0.722 1.00 0.73 C ATOM 1106 O PHE A 74 72.127 4.518 0.476 1.00 0.87 O ATOM 1107 CB PHE A 74 72.042 7.638 -0.871 1.00 0.79 C ATOM 1108 CG PHE A 74 72.850 6.996 -1.974 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.233 6.648 -3.181 1.00 1.68 C ATOM 1110 CD2 PHE A 74 74.215 6.751 -1.789 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.982 6.054 -4.204 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.965 6.157 -2.812 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.348 5.808 -4.019 1.00 1.20 C ATOM 0 H PHE A 74 70.038 8.347 0.280 1.00 0.67 H new ATOM 0 HA PHE A 74 70.686 5.932 -0.972 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.441 8.453 -1.273 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.706 8.071 -0.123 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.179 6.838 -3.323 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.690 7.020 -0.857 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.506 5.786 -5.136 1.00 1.78 H new ATOM 0 HE2 PHE A 74 76.019 5.968 -2.670 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.926 5.349 -4.808 1.00 1.20 H new ATOM 1123 N ASP A 75 72.420 6.241 1.806 1.00 0.94 N ATOM 1124 CA ASP A 75 73.209 5.420 2.769 1.00 1.11 C ATOM 1125 C ASP A 75 72.376 4.226 3.243 1.00 0.90 C ATOM 1126 O ASP A 75 72.582 3.105 2.821 1.00 0.94 O ATOM 1127 CB ASP A 75 73.513 6.360 3.937 1.00 1.45 C ATOM 1128 CG ASP A 75 73.956 5.541 5.152 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.093 5.120 5.904 1.00 2.66 O ATOM 1130 OD2 ASP A 75 75.151 5.349 5.308 1.00 2.78 O ATOM 0 H ASP A 75 72.299 7.220 2.067 1.00 0.94 H new ATOM 0 HA ASP A 75 74.120 5.019 2.324 1.00 1.11 H new ATOM 0 HB2 ASP A 75 74.295 7.065 3.656 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.629 6.947 4.184 1.00 1.45 H new ATOM 1135 N GLU A 76 71.434 4.461 4.116 1.00 0.81 N ATOM 1136 CA GLU A 76 70.586 3.342 4.617 1.00 0.76 C ATOM 1137 C GLU A 76 70.040 2.528 3.442 1.00 0.62 C ATOM 1138 O GLU A 76 70.042 1.313 3.460 1.00 0.61 O ATOM 1139 CB GLU A 76 69.443 4.019 5.373 1.00 0.93 C ATOM 1140 CG GLU A 76 69.971 4.595 6.687 1.00 1.09 C ATOM 1141 CD GLU A 76 68.974 5.619 7.232 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.342 6.286 6.429 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.858 5.718 8.442 1.00 2.25 O ATOM 0 H GLU A 76 71.215 5.379 4.504 1.00 0.81 H new ATOM 0 HA GLU A 76 71.144 2.653 5.251 1.00 0.76 H new ATOM 0 HB2 GLU A 76 69.010 4.812 4.764 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.648 3.300 5.572 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.121 3.796 7.413 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.941 5.066 6.526 1.00 1.09 H new ATOM 1150 N PHE A 77 69.570 3.190 2.420 1.00 0.59 N ATOM 1151 CA PHE A 77 69.022 2.456 1.243 1.00 0.57 C ATOM 1152 C PHE A 77 69.935 1.284 0.874 1.00 0.59 C ATOM 1153 O PHE A 77 69.504 0.150 0.798 1.00 0.71 O ATOM 1154 CB PHE A 77 68.989 3.486 0.115 1.00 0.62 C ATOM 1155 CG PHE A 77 68.542 2.816 -1.162 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.561 1.819 -1.121 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.111 3.190 -2.385 1.00 1.42 C ATOM 1158 CE1 PHE A 77 67.147 1.196 -2.304 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.696 2.567 -3.569 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.715 1.569 -3.528 1.00 1.37 C ATOM 0 H PHE A 77 69.542 4.207 2.349 1.00 0.59 H new ATOM 0 HA PHE A 77 68.036 2.037 1.442 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.309 4.299 0.370 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.977 3.927 -0.019 1.00 0.62 H new ATOM 0 HD1 PHE A 77 67.123 1.530 -0.177 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.869 3.958 -2.416 1.00 1.42 H new ATOM 0 HE1 PHE A 77 66.389 0.427 -2.273 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.133 2.857 -4.513 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.396 1.087 -4.440 1.00 1.37 H new ATOM 1170 N LEU A 78 71.193 1.546 0.643 1.00 0.57 N ATOM 1171 CA LEU A 78 72.129 0.443 0.279 1.00 0.62 C ATOM 1172 C LEU A 78 72.303 -0.516 1.460 1.00 0.61 C ATOM 1173 O LEU A 78 72.368 -1.718 1.292 1.00 0.68 O ATOM 1174 CB LEU A 78 73.452 1.135 -0.050 1.00 0.66 C ATOM 1175 CG LEU A 78 73.472 1.521 -1.530 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.668 2.434 -1.804 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.589 0.256 -2.385 1.00 1.34 C ATOM 0 H LEU A 78 71.613 2.474 0.690 1.00 0.57 H new ATOM 0 HA LEU A 78 71.761 -0.149 -0.559 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.574 2.023 0.570 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.287 0.472 0.175 1.00 0.66 H new ATOM 0 HG LEU A 78 72.550 2.046 -1.781 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.682 2.709 -2.859 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.585 3.335 -1.195 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.590 1.910 -1.553 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.603 0.530 -3.440 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.511 -0.269 -2.134 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.736 -0.395 -2.191 1.00 1.34 H new ATOM 1189 N VAL A 79 72.379 0.006 2.653 1.00 0.64 N ATOM 1190 CA VAL A 79 72.548 -0.877 3.843 1.00 0.68 C ATOM 1191 C VAL A 79 71.439 -1.933 3.879 1.00 0.78 C ATOM 1192 O VAL A 79 71.653 -3.056 4.288 1.00 0.92 O ATOM 1193 CB VAL A 79 72.443 0.059 5.047 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.763 -0.716 6.326 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.440 1.207 4.884 1.00 0.91 C ATOM 0 H VAL A 79 72.332 1.004 2.856 1.00 0.64 H new ATOM 0 HA VAL A 79 73.496 -1.416 3.829 1.00 0.68 H new ATOM 0 HB VAL A 79 71.431 0.460 5.110 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.688 -0.048 7.184 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.054 -1.536 6.441 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.775 -1.117 6.265 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.367 1.876 5.741 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.451 0.805 4.822 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.213 1.759 3.972 1.00 0.91 H new ATOM 1205 N MET A 80 70.257 -1.583 3.448 1.00 0.82 N ATOM 1206 CA MET A 80 69.143 -2.575 3.453 1.00 0.93 C ATOM 1207 C MET A 80 69.404 -3.649 2.396 1.00 0.92 C ATOM 1208 O MET A 80 69.090 -4.808 2.582 1.00 0.99 O ATOM 1209 CB MET A 80 67.888 -1.771 3.112 1.00 1.04 C ATOM 1210 CG MET A 80 66.851 -1.951 4.222 1.00 1.05 C ATOM 1211 SD MET A 80 65.519 -0.745 4.006 1.00 1.64 S ATOM 1212 CE MET A 80 64.597 -1.648 2.738 1.00 1.27 C ATOM 0 H MET A 80 70.015 -0.657 3.094 1.00 0.82 H new ATOM 0 HA MET A 80 69.042 -3.085 4.411 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.138 -0.716 3.001 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.478 -2.104 2.159 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.447 -2.963 4.196 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.320 -1.820 5.197 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.810 -1.010 2.337 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.273 -1.939 1.934 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.152 -2.540 3.178 1.00 1.27 H new ATOM 1222 N MET A 81 69.987 -3.273 1.291 1.00 0.86 N ATOM 1223 CA MET A 81 70.279 -4.276 0.228 1.00 0.88 C ATOM 1224 C MET A 81 71.417 -5.190 0.686 1.00 0.90 C ATOM 1225 O MET A 81 71.295 -6.398 0.688 1.00 1.04 O ATOM 1226 CB MET A 81 70.703 -3.454 -0.990 1.00 0.86 C ATOM 1227 CG MET A 81 69.649 -3.595 -2.091 1.00 0.97 C ATOM 1228 SD MET A 81 69.555 -2.054 -3.037 1.00 1.31 S ATOM 1229 CE MET A 81 67.939 -2.353 -3.795 1.00 0.93 C ATOM 0 H MET A 81 70.273 -2.317 1.078 1.00 0.86 H new ATOM 0 HA MET A 81 69.423 -4.912 0.004 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.818 -2.406 -0.713 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.672 -3.795 -1.353 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.905 -4.424 -2.751 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.678 -3.825 -1.652 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.071 -2.590 -4.851 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.451 -3.189 -3.294 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.321 -1.461 -3.698 1.00 0.93 H new ATOM 1239 N VAL A 82 72.521 -4.618 1.085 1.00 0.81 N ATOM 1240 CA VAL A 82 73.663 -5.451 1.554 1.00 0.87 C ATOM 1241 C VAL A 82 73.177 -6.436 2.620 1.00 0.93 C ATOM 1242 O VAL A 82 73.687 -7.532 2.745 1.00 1.06 O ATOM 1243 CB VAL A 82 74.660 -4.456 2.149 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.962 -3.600 3.208 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.816 -5.219 2.797 1.00 1.38 C ATOM 0 H VAL A 82 72.680 -3.611 1.106 1.00 0.81 H new ATOM 0 HA VAL A 82 74.112 -6.039 0.754 1.00 0.87 H new ATOM 0 HB VAL A 82 75.044 -3.813 1.357 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.674 -2.892 3.631 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.137 -3.055 2.749 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.577 -4.243 3.999 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.527 -4.510 3.221 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.430 -5.863 3.587 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.316 -5.829 2.045 1.00 1.38 H new ATOM 1255 N ARG A 83 72.189 -6.054 3.384 1.00 0.92 N ATOM 1256 CA ARG A 83 71.663 -6.969 4.438 1.00 1.06 C ATOM 1257 C ARG A 83 71.213 -8.287 3.806 1.00 1.17 C ATOM 1258 O ARG A 83 71.809 -9.325 4.016 1.00 1.35 O ATOM 1259 CB ARG A 83 70.465 -6.233 5.038 1.00 1.12 C ATOM 1260 CG ARG A 83 70.920 -5.402 6.239 1.00 1.21 C ATOM 1261 CD ARG A 83 69.702 -4.740 6.889 1.00 1.42 C ATOM 1262 NE ARG A 83 69.363 -5.612 8.047 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.562 -5.185 9.264 1.00 1.90 C ATOM 1264 NH1 ARG A 83 68.847 -4.200 9.734 1.00 1.93 N ATOM 1265 NH2 ARG A 83 70.474 -5.745 10.011 1.00 2.73 N ATOM 0 H ARG A 83 71.724 -5.148 3.324 1.00 0.92 H new ATOM 0 HA ARG A 83 72.414 -7.210 5.191 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.010 -5.587 4.288 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.703 -6.949 5.346 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.432 -6.037 6.962 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.634 -4.642 5.920 1.00 1.21 H new ATOM 0 HD2 ARG A 83 69.930 -3.725 7.213 1.00 1.42 H new ATOM 0 HD3 ARG A 83 68.869 -4.672 6.189 1.00 1.42 H new ATOM 0 HE ARG A 83 68.976 -6.542 7.889 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.133 -3.764 9.150 1.00 1.93 H new ATOM 0 HH12 ARG A 83 69.002 -3.866 10.685 1.00 1.93 H new ATOM 0 HH21 ARG A 83 71.031 -6.516 9.644 1.00 2.73 H new ATOM 0 HH22 ARG A 83 70.630 -5.411 10.962 1.00 2.73 H new ATOM 1279 N CYS A 84 70.163 -8.250 3.031 1.00 1.21 N ATOM 1280 CA CYS A 84 69.671 -9.499 2.382 1.00 1.46 C ATOM 1281 C CYS A 84 70.699 -10.007 1.368 1.00 1.52 C ATOM 1282 O CYS A 84 70.783 -11.187 1.094 1.00 1.97 O ATOM 1283 CB CYS A 84 68.378 -9.095 1.676 1.00 1.72 C ATOM 1284 SG CYS A 84 66.967 -9.846 2.526 1.00 2.58 S ATOM 0 H CYS A 84 69.625 -7.410 2.819 1.00 1.21 H new ATOM 0 HA CYS A 84 69.509 -10.302 3.101 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.278 -8.010 1.671 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.403 -9.418 0.635 1.00 1.72 H new ATOM 0 HG CYS A 84 65.866 -9.501 1.927 1.00 2.58 H new ATOM 1290 N MET A 85 71.479 -9.124 0.806 1.00 1.31 N ATOM 1291 CA MET A 85 72.498 -9.557 -0.193 1.00 1.51 C ATOM 1292 C MET A 85 73.512 -10.504 0.457 1.00 1.66 C ATOM 1293 O MET A 85 73.354 -10.917 1.588 1.00 2.46 O ATOM 1294 CB MET A 85 73.180 -8.265 -0.645 1.00 1.47 C ATOM 1295 CG MET A 85 72.435 -7.692 -1.853 1.00 1.57 C ATOM 1296 SD MET A 85 73.629 -7.028 -3.040 1.00 1.89 S ATOM 1297 CE MET A 85 73.688 -5.343 -2.383 1.00 1.57 C ATOM 0 H MET A 85 71.455 -8.122 0.995 1.00 1.31 H new ATOM 0 HA MET A 85 72.054 -10.098 -1.029 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.187 -7.540 0.169 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.220 -8.462 -0.905 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.832 -8.469 -2.324 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.750 -6.907 -1.532 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.698 -4.947 -2.488 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.991 -4.712 -2.936 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.410 -5.353 -1.329 1.00 1.57 H new