USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 610 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 69 SER OG : rot 137:sc= 0.388! USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.719 USER MOD Set 2.1: A 60 MET CE :methyl 180:sc= -0.0483 (180deg=0) USER MOD Set 2.2: A 84 CYS SG : rot 127:sc= 1.08 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -5.71! C(o=-5.7!,f=-18!) USER MOD Single : A 13 THR OG1 : rot -170:sc= 0.0297 USER MOD Single : A 16 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.74) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= -0.808 (180deg=-2.1) USER MOD Single : A 18 ASN : amide:sc= -0.204 K(o=-0.2,f=-2.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc=-0.00251 USER MOD Single : A 37 SER OG : rot 180:sc= -0.262 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.61 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 180:sc= -0.302 (180deg=-0.302) USER MOD Single : A 47 MET CE :methyl -179:sc= -0.158 (180deg=-0.164) USER MOD Single : A 50 GLN : amide:sc= -1.64! C(o=-1.6!,f=-6.5!) USER MOD Single : A 51 ASN : amide:sc= -0.756 X(o=-0.76,f=-0.77) USER MOD Single : A 53 THR OG1 : rot -170:sc= -0.625 USER MOD Single : A 58 GLN : amide:sc= -1.32 K(o=-1.3,f=-0.15) USER MOD Single : A 80 MET CE :methyl 158:sc= -0.962 (180deg=-1.9!) USER MOD Single : A 81 MET CE :methyl -119:sc= -0.786 (180deg=-3.02!) USER MOD Single : A 85 MET CE :methyl 165:sc= -0.182 (180deg=-0.508) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.982 -3.958 8.968 1.00 1.29 N ATOM 64 CA TYR A 5 78.020 -3.632 7.877 1.00 1.15 C ATOM 65 C TYR A 5 78.508 -2.409 7.097 1.00 1.04 C ATOM 66 O TYR A 5 78.522 -2.403 5.882 1.00 1.02 O ATOM 67 CB TYR A 5 76.704 -3.330 8.592 1.00 1.16 C ATOM 68 CG TYR A 5 76.000 -4.627 8.910 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.255 -5.283 10.119 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.094 -5.174 7.993 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.603 -6.487 10.414 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.442 -6.377 8.287 1.00 2.21 C ATOM 73 CZ TYR A 5 74.695 -7.034 9.497 1.00 1.97 C ATOM 74 OH TYR A 5 74.053 -8.220 9.788 1.00 2.28 O ATOM 0 HA TYR A 5 77.913 -4.443 7.157 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.895 -2.772 9.509 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.071 -2.704 7.964 1.00 1.16 H new ATOM 0 HD1 TYR A 5 76.955 -4.861 10.825 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.898 -4.668 7.059 1.00 1.97 H new ATOM 0 HE1 TYR A 5 75.800 -6.994 11.347 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.743 -6.799 7.580 1.00 2.21 H new ATOM 0 HH TYR A 5 73.457 -8.459 9.048 1.00 2.28 H new ATOM 84 N LYS A 6 78.913 -1.376 7.784 1.00 1.08 N ATOM 85 CA LYS A 6 79.405 -0.161 7.075 1.00 1.15 C ATOM 86 C LYS A 6 80.423 -0.559 6.004 1.00 1.34 C ATOM 87 O LYS A 6 80.493 0.034 4.947 1.00 1.48 O ATOM 88 CB LYS A 6 80.073 0.688 8.158 1.00 1.28 C ATOM 89 CG LYS A 6 79.042 1.066 9.222 1.00 1.93 C ATOM 90 CD LYS A 6 79.148 2.563 9.525 1.00 2.17 C ATOM 91 CE LYS A 6 77.946 3.292 8.920 1.00 3.13 C ATOM 92 NZ LYS A 6 78.331 4.732 8.922 1.00 3.45 N ATOM 0 H LYS A 6 78.925 -1.321 8.802 1.00 1.08 H new ATOM 0 HA LYS A 6 78.603 0.380 6.572 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.894 0.134 8.613 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.501 1.588 7.716 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.038 0.825 8.873 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.211 0.487 10.130 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.181 2.725 10.602 1.00 2.17 H new ATOM 0 HD3 LYS A 6 80.075 2.964 9.114 1.00 2.17 H new ATOM 0 HE2 LYS A 6 77.738 2.940 7.910 1.00 3.13 H new ATOM 0 HE3 LYS A 6 77.044 3.123 9.508 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 77.557 5.299 8.521 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 78.517 5.040 9.898 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.189 4.863 8.349 1.00 3.45 H new ATOM 106 N ALA A 7 81.212 -1.564 6.273 1.00 1.45 N ATOM 107 CA ALA A 7 82.225 -2.007 5.274 1.00 1.74 C ATOM 108 C ALA A 7 81.531 -2.568 4.031 1.00 1.74 C ATOM 109 O ALA A 7 81.903 -2.270 2.914 1.00 1.92 O ATOM 110 CB ALA A 7 83.025 -3.102 5.982 1.00 1.95 C ATOM 0 H ALA A 7 81.198 -2.097 7.142 1.00 1.45 H new ATOM 0 HA ALA A 7 82.862 -1.188 4.939 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.795 -3.482 5.310 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.494 -2.690 6.875 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.357 -3.915 6.265 1.00 1.95 H new ATOM 116 N ALA A 8 80.523 -3.376 4.216 1.00 1.60 N ATOM 117 CA ALA A 8 79.806 -3.954 3.044 1.00 1.68 C ATOM 118 C ALA A 8 79.364 -2.839 2.093 1.00 1.49 C ATOM 119 O ALA A 8 79.725 -2.820 0.933 1.00 1.62 O ATOM 120 CB ALA A 8 78.592 -4.671 3.634 1.00 1.71 C ATOM 0 H ALA A 8 80.165 -3.661 5.128 1.00 1.60 H new ATOM 0 HA ALA A 8 80.436 -4.631 2.467 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.011 -5.124 2.831 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.927 -5.447 4.322 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.971 -3.954 4.170 1.00 1.71 H new ATOM 126 N VAL A 9 78.585 -1.907 2.575 1.00 1.25 N ATOM 127 CA VAL A 9 78.124 -0.794 1.695 1.00 1.20 C ATOM 128 C VAL A 9 79.319 -0.152 0.985 1.00 1.40 C ATOM 129 O VAL A 9 79.276 0.126 -0.197 1.00 1.41 O ATOM 130 CB VAL A 9 77.460 0.209 2.639 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.078 1.470 1.861 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.200 -0.417 3.241 1.00 1.52 C ATOM 0 H VAL A 9 78.249 -1.868 3.537 1.00 1.25 H new ATOM 0 HA VAL A 9 77.440 -1.138 0.919 1.00 1.20 H new ATOM 0 HB VAL A 9 78.155 0.471 3.436 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.605 2.184 2.535 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.974 1.917 1.430 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.383 1.209 1.063 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.725 0.297 3.914 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.506 -0.679 2.442 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.470 -1.315 3.796 1.00 1.52 H new ATOM 142 N GLU A 10 80.386 0.086 1.698 1.00 1.64 N ATOM 143 CA GLU A 10 81.582 0.710 1.064 1.00 1.94 C ATOM 144 C GLU A 10 82.361 -0.334 0.258 1.00 1.97 C ATOM 145 O GLU A 10 83.070 -0.010 -0.675 1.00 2.19 O ATOM 146 CB GLU A 10 82.419 1.223 2.238 1.00 2.23 C ATOM 147 CG GLU A 10 83.852 1.484 1.773 1.00 2.75 C ATOM 148 CD GLU A 10 84.420 2.693 2.519 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.121 3.805 2.117 1.00 3.35 O ATOM 150 OE2 GLU A 10 85.145 2.486 3.479 1.00 3.61 O ATOM 0 H GLU A 10 80.481 -0.125 2.691 1.00 1.64 H new ATOM 0 HA GLU A 10 81.318 1.507 0.369 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.983 2.139 2.635 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.416 0.492 3.046 1.00 2.23 H new ATOM 0 HG2 GLU A 10 84.471 0.606 1.958 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.869 1.666 0.698 1.00 2.75 H new ATOM 157 N GLN A 11 82.234 -1.584 0.610 1.00 1.87 N ATOM 158 CA GLN A 11 82.967 -2.648 -0.134 1.00 2.00 C ATOM 159 C GLN A 11 82.427 -2.763 -1.562 1.00 1.46 C ATOM 160 O GLN A 11 83.060 -3.329 -2.431 1.00 1.69 O ATOM 161 CB GLN A 11 82.693 -3.932 0.650 1.00 2.54 C ATOM 162 CG GLN A 11 83.976 -4.391 1.345 1.00 3.27 C ATOM 163 CD GLN A 11 84.536 -3.253 2.202 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.094 -2.126 2.104 1.00 4.41 O ATOM 165 NE2 GLN A 11 85.498 -3.504 3.048 1.00 3.95 N ATOM 0 H GLN A 11 81.654 -1.915 1.381 1.00 1.87 H new ATOM 0 HA GLN A 11 84.033 -2.438 -0.216 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.909 -3.760 1.388 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.333 -4.711 -0.022 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.772 -5.261 1.968 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.713 -4.697 0.603 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.870 -4.450 3.131 1.00 3.95 H new ATOM 0 HE22 GLN A 11 85.878 -2.754 3.626 1.00 3.95 H new ATOM 174 N LEU A 12 81.262 -2.230 -1.812 1.00 1.14 N ATOM 175 CA LEU A 12 80.685 -2.309 -3.184 1.00 1.23 C ATOM 176 C LEU A 12 81.509 -1.454 -4.151 1.00 1.75 C ATOM 177 O LEU A 12 82.167 -0.514 -3.755 1.00 2.52 O ATOM 178 CB LEU A 12 79.266 -1.755 -3.052 1.00 1.10 C ATOM 179 CG LEU A 12 78.511 -2.536 -1.975 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.065 -2.043 -1.905 1.00 1.74 C ATOM 181 CD2 LEU A 12 78.524 -4.025 -2.323 1.00 1.62 C ATOM 0 H LEU A 12 80.685 -1.743 -1.126 1.00 1.14 H new ATOM 0 HA LEU A 12 80.688 -3.326 -3.576 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.300 -0.697 -2.792 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.744 -1.832 -4.006 1.00 1.10 H new ATOM 0 HG LEU A 12 78.994 -2.383 -1.010 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.527 -2.600 -1.137 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.054 -0.981 -1.658 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.581 -2.196 -2.870 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.986 -4.583 -1.556 1.00 1.62 H new ATOM 0 HD22 LEU A 12 78.041 -4.177 -3.288 1.00 1.62 H new ATOM 0 HD23 LEU A 12 79.554 -4.378 -2.373 1.00 1.62 H new ATOM 193 N THR A 13 81.475 -1.773 -5.416 1.00 1.74 N ATOM 194 CA THR A 13 82.256 -0.977 -6.405 1.00 2.37 C ATOM 195 C THR A 13 81.539 0.342 -6.703 1.00 2.28 C ATOM 196 O THR A 13 80.357 0.485 -6.462 1.00 1.84 O ATOM 197 CB THR A 13 82.317 -1.850 -7.659 1.00 2.87 C ATOM 198 OG1 THR A 13 81.051 -2.459 -7.872 1.00 2.80 O ATOM 199 CG2 THR A 13 83.382 -2.934 -7.479 1.00 3.47 C ATOM 0 H THR A 13 80.941 -2.549 -5.807 1.00 1.74 H new ATOM 0 HA THR A 13 83.251 -0.723 -6.038 1.00 2.37 H new ATOM 0 HB THR A 13 82.574 -1.232 -8.519 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.128 -3.137 -8.576 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.424 -3.555 -8.374 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.353 -2.467 -7.316 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.129 -3.554 -6.619 1.00 3.47 H new ATOM 207 N GLU A 14 82.245 1.307 -7.226 1.00 2.79 N ATOM 208 CA GLU A 14 81.603 2.616 -7.540 1.00 2.85 C ATOM 209 C GLU A 14 80.478 2.422 -8.560 1.00 2.54 C ATOM 210 O GLU A 14 79.431 3.032 -8.468 1.00 2.21 O ATOM 211 CB GLU A 14 82.722 3.475 -8.130 1.00 3.57 C ATOM 212 CG GLU A 14 83.185 2.874 -9.459 1.00 3.91 C ATOM 213 CD GLU A 14 84.315 3.724 -10.039 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.947 4.435 -9.275 1.00 4.66 O ATOM 215 OE2 GLU A 14 84.531 3.652 -11.238 1.00 4.48 O ATOM 0 H GLU A 14 83.238 1.246 -7.450 1.00 2.79 H new ATOM 0 HA GLU A 14 81.156 3.079 -6.660 1.00 2.85 H new ATOM 0 HB2 GLU A 14 82.369 4.495 -8.284 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.558 3.529 -7.433 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.527 1.850 -9.307 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.352 2.831 -10.160 1.00 3.91 H new ATOM 222 N GLU A 15 80.686 1.577 -9.532 1.00 2.73 N ATOM 223 CA GLU A 15 79.628 1.345 -10.557 1.00 2.59 C ATOM 224 C GLU A 15 78.329 0.900 -9.882 1.00 2.19 C ATOM 225 O GLU A 15 77.258 0.999 -10.448 1.00 2.08 O ATOM 226 CB GLU A 15 80.179 0.232 -11.450 1.00 3.01 C ATOM 227 CG GLU A 15 80.761 -0.881 -10.578 1.00 3.67 C ATOM 228 CD GLU A 15 80.129 -2.219 -10.969 1.00 4.32 C ATOM 229 OE1 GLU A 15 78.973 -2.424 -10.639 1.00 4.51 O ATOM 230 OE2 GLU A 15 80.812 -3.015 -11.593 1.00 4.98 O ATOM 0 H GLU A 15 81.542 1.037 -9.661 1.00 2.73 H new ATOM 0 HA GLU A 15 79.398 2.246 -11.126 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.387 -0.165 -12.084 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.948 0.630 -12.112 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.843 -0.927 -10.703 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.570 -0.670 -9.526 1.00 3.67 H new ATOM 237 N GLN A 16 78.415 0.412 -8.676 1.00 2.04 N ATOM 238 CA GLN A 16 77.186 -0.039 -7.964 1.00 1.73 C ATOM 239 C GLN A 16 76.422 1.166 -7.412 1.00 1.35 C ATOM 240 O GLN A 16 75.334 1.479 -7.853 1.00 1.17 O ATOM 241 CB GLN A 16 77.692 -0.922 -6.824 1.00 1.74 C ATOM 242 CG GLN A 16 76.500 -1.482 -6.044 1.00 2.16 C ATOM 243 CD GLN A 16 76.222 -2.915 -6.499 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.396 -3.143 -7.361 1.00 3.06 O ATOM 245 NE2 GLN A 16 76.883 -3.898 -5.953 1.00 2.19 N ATOM 0 H GLN A 16 79.284 0.306 -8.152 1.00 2.04 H new ATOM 0 HA GLN A 16 76.500 -0.574 -8.621 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.295 -1.738 -7.222 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.335 -0.344 -6.160 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.710 -1.463 -4.975 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.620 -0.860 -6.207 1.00 2.16 H new ATOM 0 HE21 GLN A 16 77.576 -3.707 -5.230 1.00 2.19 H new ATOM 0 HE22 GLN A 16 76.707 -4.858 -6.249 1.00 2.19 H new ATOM 254 N LYS A 17 76.984 1.846 -6.452 1.00 1.41 N ATOM 255 CA LYS A 17 76.290 3.032 -5.873 1.00 1.21 C ATOM 256 C LYS A 17 75.965 4.040 -6.979 1.00 1.08 C ATOM 257 O LYS A 17 75.046 4.825 -6.865 1.00 0.97 O ATOM 258 CB LYS A 17 77.284 3.629 -4.878 1.00 1.52 C ATOM 259 CG LYS A 17 77.523 2.637 -3.738 1.00 2.28 C ATOM 260 CD LYS A 17 79.003 2.252 -3.698 1.00 2.64 C ATOM 261 CE LYS A 17 79.780 3.291 -2.886 1.00 2.74 C ATOM 262 NZ LYS A 17 80.097 4.377 -3.856 1.00 2.91 N ATOM 0 H LYS A 17 77.894 1.633 -6.043 1.00 1.41 H new ATOM 0 HA LYS A 17 75.347 2.767 -5.394 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.225 3.856 -5.380 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.899 4.569 -4.482 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.226 3.080 -2.788 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.909 1.748 -3.881 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.121 1.264 -3.252 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.402 2.194 -4.711 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.186 3.666 -2.053 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.688 2.862 -2.462 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.933 4.902 -3.528 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.293 3.962 -4.789 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.287 5.025 -3.928 1.00 2.91 H new ATOM 276 N ASN A 18 76.712 4.020 -8.049 1.00 1.19 N ATOM 277 CA ASN A 18 76.444 4.975 -9.162 1.00 1.13 C ATOM 278 C ASN A 18 75.082 4.676 -9.791 1.00 0.92 C ATOM 279 O ASN A 18 74.309 5.569 -10.076 1.00 0.77 O ATOM 280 CB ASN A 18 77.567 4.736 -10.171 1.00 1.38 C ATOM 281 CG ASN A 18 78.641 5.812 -10.001 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.358 6.903 -9.552 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.872 5.547 -10.344 1.00 2.51 N ATOM 0 H ASN A 18 77.495 3.385 -8.201 1.00 1.19 H new ATOM 0 HA ASN A 18 76.419 6.011 -8.823 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.001 3.747 -10.022 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.170 4.760 -11.186 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.596 6.257 -10.235 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.110 4.630 -10.721 1.00 2.51 H new ATOM 290 N GLU A 19 74.783 3.424 -10.009 1.00 1.02 N ATOM 291 CA GLU A 19 73.470 3.068 -10.618 1.00 0.98 C ATOM 292 C GLU A 19 72.340 3.316 -9.615 1.00 0.83 C ATOM 293 O GLU A 19 71.302 3.848 -9.955 1.00 0.82 O ATOM 294 CB GLU A 19 73.577 1.579 -10.948 1.00 1.25 C ATOM 295 CG GLU A 19 74.170 1.406 -12.348 1.00 1.54 C ATOM 296 CD GLU A 19 73.155 0.697 -13.248 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.054 -0.514 -13.154 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.496 1.380 -14.015 1.00 2.60 O ATOM 0 H GLU A 19 75.390 2.634 -9.792 1.00 1.02 H new ATOM 0 HA GLU A 19 73.248 3.666 -11.502 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.204 1.077 -10.212 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.593 1.113 -10.899 1.00 1.25 H new ATOM 0 HG2 GLU A 19 74.428 2.378 -12.768 1.00 1.54 H new ATOM 0 HG3 GLU A 19 75.092 0.827 -12.295 1.00 1.54 H new ATOM 305 N PHE A 20 72.532 2.936 -8.381 1.00 0.83 N ATOM 306 CA PHE A 20 71.466 3.156 -7.362 1.00 0.78 C ATOM 307 C PHE A 20 71.229 4.655 -7.168 1.00 0.69 C ATOM 308 O PHE A 20 70.118 5.094 -6.944 1.00 0.74 O ATOM 309 CB PHE A 20 72.004 2.525 -6.077 1.00 0.94 C ATOM 310 CG PHE A 20 71.896 1.022 -6.169 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.638 0.409 -6.147 1.00 2.07 C ATOM 312 CD2 PHE A 20 73.054 0.242 -6.277 1.00 1.96 C ATOM 313 CE1 PHE A 20 70.537 -0.986 -6.234 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.952 -1.152 -6.364 1.00 2.88 C ATOM 315 CZ PHE A 20 71.694 -1.765 -6.341 1.00 3.19 C ATOM 0 H PHE A 20 73.378 2.484 -8.035 1.00 0.83 H new ATOM 0 HA PHE A 20 70.513 2.718 -7.658 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.043 2.817 -5.924 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.441 2.889 -5.218 1.00 0.94 H new ATOM 0 HD1 PHE A 20 69.745 1.011 -6.063 1.00 2.07 H new ATOM 0 HD2 PHE A 20 74.025 0.715 -6.293 1.00 1.96 H new ATOM 0 HE1 PHE A 20 69.566 -1.459 -6.218 1.00 2.93 H new ATOM 0 HE2 PHE A 20 73.844 -1.754 -6.449 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.616 -2.840 -6.406 1.00 3.19 H new ATOM 325 N LYS A 21 72.264 5.445 -7.257 1.00 0.73 N ATOM 326 CA LYS A 21 72.095 6.916 -7.083 1.00 0.83 C ATOM 327 C LYS A 21 70.994 7.428 -8.012 1.00 0.81 C ATOM 328 O LYS A 21 70.037 8.040 -7.581 1.00 0.97 O ATOM 329 CB LYS A 21 73.447 7.518 -7.465 1.00 1.00 C ATOM 330 CG LYS A 21 73.384 9.040 -7.326 1.00 1.37 C ATOM 331 CD LYS A 21 74.242 9.476 -6.138 1.00 1.81 C ATOM 332 CE LYS A 21 74.183 10.998 -5.996 1.00 2.52 C ATOM 333 NZ LYS A 21 75.181 11.322 -4.938 1.00 3.32 N ATOM 0 H LYS A 21 73.218 5.136 -7.442 1.00 0.73 H new ATOM 0 HA LYS A 21 71.805 7.185 -6.067 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.231 7.116 -6.823 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.702 7.246 -8.489 1.00 1.00 H new ATOM 0 HG2 LYS A 21 73.740 9.515 -8.240 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.352 9.361 -7.181 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.885 9.001 -5.224 1.00 1.81 H new ATOM 0 HD3 LYS A 21 75.273 9.154 -6.283 1.00 1.81 H new ATOM 0 HE2 LYS A 21 74.429 11.493 -6.936 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.184 11.330 -5.712 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 75.200 12.350 -4.782 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.917 10.842 -4.054 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 76.123 11.000 -5.239 1.00 3.32 H new ATOM 347 N ALA A 22 71.118 7.178 -9.287 1.00 0.78 N ATOM 348 CA ALA A 22 70.075 7.646 -10.242 1.00 0.87 C ATOM 349 C ALA A 22 68.715 7.069 -9.845 1.00 0.81 C ATOM 350 O ALA A 22 67.755 7.790 -9.657 1.00 0.83 O ATOM 351 CB ALA A 22 70.512 7.106 -11.603 1.00 0.97 C ATOM 0 H ALA A 22 71.896 6.670 -9.708 1.00 0.78 H new ATOM 0 HA ALA A 22 69.974 8.731 -10.252 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.792 7.409 -12.363 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.495 7.505 -11.854 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.561 6.018 -11.564 1.00 0.97 H new ATOM 357 N ALA A 23 68.627 5.774 -9.710 1.00 0.80 N ATOM 358 CA ALA A 23 67.331 5.150 -9.320 1.00 0.81 C ATOM 359 C ALA A 23 66.824 5.770 -8.016 1.00 0.74 C ATOM 360 O ALA A 23 65.656 6.069 -7.872 1.00 0.77 O ATOM 361 CB ALA A 23 67.649 3.667 -9.121 1.00 0.89 C ATOM 0 H ALA A 23 69.397 5.121 -9.853 1.00 0.80 H new ATOM 0 HA ALA A 23 66.555 5.302 -10.070 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.742 3.136 -8.831 1.00 0.89 H new ATOM 0 HB2 ALA A 23 68.032 3.249 -10.052 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.399 3.558 -8.338 1.00 0.89 H new ATOM 367 N PHE A 24 67.692 5.968 -7.064 1.00 0.71 N ATOM 368 CA PHE A 24 67.253 6.571 -5.775 1.00 0.72 C ATOM 369 C PHE A 24 66.392 7.809 -6.042 1.00 0.71 C ATOM 370 O PHE A 24 65.336 7.980 -5.466 1.00 0.73 O ATOM 371 CB PHE A 24 68.543 6.964 -5.058 1.00 0.82 C ATOM 372 CG PHE A 24 68.210 7.819 -3.859 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.966 7.220 -2.618 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.145 9.211 -3.990 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.654 8.014 -1.508 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.834 10.004 -2.880 1.00 2.09 C ATOM 377 CZ PHE A 24 67.588 9.406 -1.638 1.00 1.85 C ATOM 0 H PHE A 24 68.684 5.739 -7.122 1.00 0.71 H new ATOM 0 HA PHE A 24 66.652 5.883 -5.181 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.083 6.071 -4.743 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.198 7.510 -5.737 1.00 0.82 H new ATOM 0 HD1 PHE A 24 68.018 6.146 -2.517 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.335 9.673 -4.948 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.464 7.552 -0.550 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.784 11.078 -2.981 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.348 10.018 -0.781 1.00 1.85 H new ATOM 387 N ASP A 25 66.839 8.674 -6.910 1.00 0.81 N ATOM 388 CA ASP A 25 66.051 9.903 -7.215 1.00 0.97 C ATOM 389 C ASP A 25 64.769 9.542 -7.973 1.00 1.04 C ATOM 390 O ASP A 25 63.906 10.372 -8.181 1.00 1.23 O ATOM 391 CB ASP A 25 66.969 10.754 -8.093 1.00 1.18 C ATOM 392 CG ASP A 25 67.236 12.093 -7.405 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.371 12.098 -6.193 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.304 13.092 -8.103 1.00 1.98 O ATOM 0 H ASP A 25 67.717 8.583 -7.422 1.00 0.81 H new ATOM 0 HA ASP A 25 65.745 10.429 -6.311 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.908 10.230 -8.270 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.508 10.919 -9.067 1.00 1.18 H new ATOM 399 N ILE A 26 64.636 8.312 -8.390 1.00 0.99 N ATOM 400 CA ILE A 26 63.412 7.908 -9.135 1.00 1.18 C ATOM 401 C ILE A 26 62.311 7.468 -8.163 1.00 1.09 C ATOM 402 O ILE A 26 61.138 7.549 -8.466 1.00 1.23 O ATOM 403 CB ILE A 26 63.852 6.741 -10.014 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.940 7.231 -10.981 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.647 6.222 -10.800 1.00 1.60 C ATOM 406 CD1 ILE A 26 65.050 6.280 -12.172 1.00 1.61 C ATOM 0 H ILE A 26 65.322 7.571 -8.247 1.00 0.99 H new ATOM 0 HA ILE A 26 62.999 8.729 -9.722 1.00 1.18 H new ATOM 0 HB ILE A 26 64.251 5.934 -9.399 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.702 8.236 -11.329 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.897 7.291 -10.464 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.955 5.388 -11.430 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.877 5.887 -10.106 1.00 1.60 H new ATOM 0 HG23 ILE A 26 62.249 7.021 -11.425 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.824 6.636 -12.852 1.00 1.61 H new ATOM 0 HD12 ILE A 26 65.309 5.282 -11.818 1.00 1.61 H new ATOM 0 HD13 ILE A 26 64.095 6.242 -12.697 1.00 1.61 H new ATOM 418 N PHE A 27 62.678 7.007 -6.997 1.00 0.94 N ATOM 419 CA PHE A 27 61.643 6.569 -6.016 1.00 0.95 C ATOM 420 C PHE A 27 61.126 7.771 -5.223 1.00 0.79 C ATOM 421 O PHE A 27 59.981 7.816 -4.821 1.00 0.87 O ATOM 422 CB PHE A 27 62.360 5.583 -5.094 1.00 1.05 C ATOM 423 CG PHE A 27 63.007 4.498 -5.920 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.224 3.698 -6.759 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.390 4.292 -5.845 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.824 2.690 -7.525 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.989 3.284 -6.611 1.00 2.24 C ATOM 428 CZ PHE A 27 64.206 2.483 -7.450 1.00 1.91 C ATOM 0 H PHE A 27 63.644 6.915 -6.683 1.00 0.94 H new ATOM 0 HA PHE A 27 60.779 6.115 -6.502 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.114 6.104 -4.504 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.651 5.145 -4.391 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.157 3.857 -6.816 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.994 4.910 -5.197 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.220 2.073 -8.173 1.00 1.91 H new ATOM 0 HE2 PHE A 27 66.056 3.125 -6.554 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.668 1.705 -8.040 1.00 1.91 H new ATOM 438 N VAL A 28 61.962 8.749 -4.995 1.00 0.76 N ATOM 439 CA VAL A 28 61.513 9.946 -4.230 1.00 0.78 C ATOM 440 C VAL A 28 60.529 10.766 -5.067 1.00 0.97 C ATOM 441 O VAL A 28 59.954 11.729 -4.601 1.00 1.39 O ATOM 442 CB VAL A 28 62.790 10.745 -3.968 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.858 9.827 -3.372 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.300 11.334 -5.285 1.00 1.34 C ATOM 0 H VAL A 28 62.934 8.770 -5.305 1.00 0.76 H new ATOM 0 HA VAL A 28 61.000 9.681 -3.306 1.00 0.78 H new ATOM 0 HB VAL A 28 62.575 11.551 -3.266 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.767 10.399 -3.186 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.495 9.408 -2.434 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.074 9.019 -4.071 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.210 11.904 -5.100 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.513 10.527 -5.986 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.540 11.991 -5.708 1.00 1.34 H new ATOM 454 N LEU A 29 60.332 10.391 -6.302 1.00 1.11 N ATOM 455 CA LEU A 29 59.385 11.149 -7.168 1.00 1.39 C ATOM 456 C LEU A 29 58.110 11.486 -6.389 1.00 1.56 C ATOM 457 O LEU A 29 57.456 12.475 -6.650 1.00 1.98 O ATOM 458 CB LEU A 29 59.070 10.204 -8.329 1.00 1.45 C ATOM 459 CG LEU A 29 59.966 10.544 -9.522 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.516 11.870 -10.137 1.00 2.28 C ATOM 461 CD2 LEU A 29 61.417 10.668 -9.052 1.00 2.41 C ATOM 0 H LEU A 29 60.785 9.594 -6.748 1.00 1.11 H new ATOM 0 HA LEU A 29 59.805 12.094 -7.513 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.230 9.170 -8.024 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.021 10.295 -8.611 1.00 1.45 H new ATOM 0 HG LEU A 29 59.891 9.753 -10.268 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.154 12.112 -10.987 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.483 11.783 -10.472 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.590 12.661 -9.391 1.00 2.28 H new ATOM 0 HD21 LEU A 29 62.055 10.910 -9.902 1.00 2.41 H new ATOM 0 HD22 LEU A 29 61.491 11.459 -8.305 1.00 2.41 H new ATOM 0 HD23 LEU A 29 61.739 9.724 -8.614 1.00 2.41 H new ATOM 473 N GLY A 30 57.756 10.671 -5.433 1.00 1.92 N ATOM 474 CA GLY A 30 56.528 10.945 -4.637 1.00 2.16 C ATOM 475 C GLY A 30 56.921 11.527 -3.278 1.00 1.95 C ATOM 476 O GLY A 30 56.116 12.117 -2.586 1.00 2.01 O ATOM 0 H GLY A 30 58.265 9.827 -5.169 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.884 11.643 -5.171 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.958 10.026 -4.500 1.00 2.16 H new ATOM 480 N ALA A 31 58.158 11.365 -2.890 1.00 1.94 N ATOM 481 CA ALA A 31 58.605 11.908 -1.575 1.00 1.87 C ATOM 482 C ALA A 31 58.250 13.393 -1.466 1.00 2.03 C ATOM 483 O ALA A 31 57.772 13.999 -2.404 1.00 2.28 O ATOM 484 CB ALA A 31 60.124 11.723 -1.564 1.00 1.50 C ATOM 0 H ALA A 31 58.877 10.880 -3.427 1.00 1.94 H new ATOM 0 HA ALA A 31 58.124 11.402 -0.737 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.530 12.100 -0.625 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.362 10.664 -1.663 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.564 12.273 -2.396 1.00 1.50 H new ATOM 490 N GLU A 32 58.487 13.983 -0.327 1.00 2.22 N ATOM 491 CA GLU A 32 58.171 15.430 -0.152 1.00 2.52 C ATOM 492 C GLU A 32 59.464 16.220 0.065 1.00 2.19 C ATOM 493 O GLU A 32 59.573 17.369 -0.314 1.00 2.44 O ATOM 494 CB GLU A 32 57.283 15.498 1.091 1.00 3.02 C ATOM 495 CG GLU A 32 56.038 14.635 0.877 1.00 3.65 C ATOM 496 CD GLU A 32 56.196 13.314 1.633 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.251 12.713 1.524 1.00 4.40 O ATOM 498 OE2 GLU A 32 55.258 12.927 2.310 1.00 4.34 O ATOM 0 H GLU A 32 58.887 13.525 0.492 1.00 2.22 H new ATOM 0 HA GLU A 32 57.675 15.857 -1.024 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.834 15.149 1.964 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.993 16.530 1.288 1.00 3.02 H new ATOM 0 HG2 GLU A 32 55.152 15.163 1.228 1.00 3.65 H new ATOM 0 HG3 GLU A 32 55.894 14.443 -0.186 1.00 3.65 H new ATOM 505 N ASP A 33 60.444 15.606 0.671 1.00 1.88 N ATOM 506 CA ASP A 33 61.734 16.314 0.911 1.00 1.82 C ATOM 507 C ASP A 33 62.801 15.800 -0.058 1.00 1.49 C ATOM 508 O ASP A 33 63.771 16.472 -0.344 1.00 1.70 O ATOM 509 CB ASP A 33 62.111 15.975 2.354 1.00 2.02 C ATOM 510 CG ASP A 33 62.031 14.462 2.563 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.816 13.759 1.587 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.185 14.029 3.693 1.00 2.98 O ATOM 0 H ASP A 33 60.407 14.645 1.010 1.00 1.88 H new ATOM 0 HA ASP A 33 61.652 17.390 0.755 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.119 16.329 2.570 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.439 16.484 3.045 1.00 2.02 H new ATOM 517 N GLY A 34 62.625 14.610 -0.570 1.00 1.25 N ATOM 518 CA GLY A 34 63.623 14.051 -1.525 1.00 1.06 C ATOM 519 C GLY A 34 64.199 12.749 -0.966 1.00 0.97 C ATOM 520 O GLY A 34 65.398 12.564 -0.903 1.00 1.19 O ATOM 0 H GLY A 34 61.832 14.002 -0.367 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.153 13.867 -2.491 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.423 14.772 -1.693 1.00 1.06 H new ATOM 524 N CYS A 35 63.351 11.841 -0.569 1.00 0.83 N ATOM 525 CA CYS A 35 63.845 10.544 -0.023 1.00 0.79 C ATOM 526 C CYS A 35 62.924 9.408 -0.473 1.00 0.72 C ATOM 527 O CYS A 35 61.984 9.618 -1.213 1.00 0.75 O ATOM 528 CB CYS A 35 63.800 10.705 1.496 1.00 0.83 C ATOM 529 SG CYS A 35 65.473 10.541 2.169 1.00 1.87 S ATOM 0 H CYS A 35 62.336 11.940 -0.599 1.00 0.83 H new ATOM 0 HA CYS A 35 64.849 10.301 -0.371 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.385 11.678 1.757 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.145 9.951 1.933 1.00 0.83 H new ATOM 0 HG CYS A 35 65.437 10.680 3.461 1.00 1.87 H new ATOM 535 N ILE A 36 63.184 8.208 -0.037 1.00 0.68 N ATOM 536 CA ILE A 36 62.316 7.064 -0.448 1.00 0.69 C ATOM 537 C ILE A 36 61.621 6.473 0.781 1.00 0.78 C ATOM 538 O ILE A 36 62.222 5.764 1.565 1.00 0.91 O ATOM 539 CB ILE A 36 63.249 6.022 -1.092 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.539 6.683 -1.598 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.533 5.370 -2.276 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.466 5.613 -2.177 1.00 0.76 C ATOM 0 H ILE A 36 63.957 7.967 0.584 1.00 0.68 H new ATOM 0 HA ILE A 36 61.540 7.378 -1.146 1.00 0.69 H new ATOM 0 HB ILE A 36 63.505 5.275 -0.340 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.305 7.427 -2.359 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.036 7.207 -0.782 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.189 4.631 -2.736 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.624 4.881 -1.927 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.275 6.133 -3.010 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.382 6.081 -2.537 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.710 4.885 -1.403 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.967 5.109 -3.005 1.00 0.76 H new ATOM 554 N SER A 37 60.361 6.766 0.960 1.00 0.79 N ATOM 555 CA SER A 37 59.629 6.228 2.144 1.00 0.91 C ATOM 556 C SER A 37 59.477 4.709 2.034 1.00 0.85 C ATOM 557 O SER A 37 59.895 4.100 1.069 1.00 0.92 O ATOM 558 CB SER A 37 58.260 6.906 2.101 1.00 1.09 C ATOM 559 OG SER A 37 58.429 8.313 2.210 1.00 1.94 O ATOM 0 H SER A 37 59.807 7.354 0.338 1.00 0.79 H new ATOM 0 HA SER A 37 60.156 6.425 3.077 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.749 6.661 1.170 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.634 6.539 2.914 1.00 1.09 H new ATOM 0 HG SER A 37 57.553 8.751 2.181 1.00 1.94 H new ATOM 565 N THR A 38 58.879 4.093 3.017 1.00 0.88 N ATOM 566 CA THR A 38 58.697 2.614 2.971 1.00 1.02 C ATOM 567 C THR A 38 57.427 2.262 2.191 1.00 1.13 C ATOM 568 O THR A 38 57.275 1.163 1.699 1.00 1.48 O ATOM 569 CB THR A 38 58.571 2.182 4.432 1.00 1.12 C ATOM 570 OG1 THR A 38 58.466 0.767 4.497 1.00 1.47 O ATOM 571 CG2 THR A 38 57.325 2.818 5.045 1.00 1.25 C ATOM 0 H THR A 38 58.508 4.550 3.850 1.00 0.88 H new ATOM 0 HA THR A 38 59.525 2.111 2.471 1.00 1.02 H new ATOM 0 HB THR A 38 59.452 2.506 4.987 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.387 0.488 5.433 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.235 2.510 6.087 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.408 3.904 4.993 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.442 2.494 4.493 1.00 1.25 H new ATOM 579 N LYS A 39 56.517 3.190 2.075 1.00 1.09 N ATOM 580 CA LYS A 39 55.258 2.910 1.327 1.00 1.33 C ATOM 581 C LYS A 39 55.577 2.583 -0.134 1.00 1.20 C ATOM 582 O LYS A 39 54.898 1.800 -0.767 1.00 1.45 O ATOM 583 CB LYS A 39 54.443 4.199 1.426 1.00 1.57 C ATOM 584 CG LYS A 39 53.040 3.877 1.944 1.00 2.27 C ATOM 585 CD LYS A 39 52.790 4.634 3.250 1.00 2.86 C ATOM 586 CE LYS A 39 51.674 3.943 4.037 1.00 3.52 C ATOM 587 NZ LYS A 39 52.057 4.099 5.468 1.00 4.37 N ATOM 0 H LYS A 39 56.590 4.129 2.465 1.00 1.09 H new ATOM 0 HA LYS A 39 54.715 2.056 1.732 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.937 4.903 2.096 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.380 4.678 0.449 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.294 4.157 1.201 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.939 2.804 2.108 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.703 4.665 3.845 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.513 5.666 3.037 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.706 4.402 3.835 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.591 2.891 3.763 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 51.338 3.650 6.071 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.979 3.646 5.632 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.122 5.110 5.702 1.00 4.37 H new ATOM 601 N GLU A 40 56.607 3.176 -0.673 1.00 0.96 N ATOM 602 CA GLU A 40 56.971 2.895 -2.091 1.00 0.95 C ATOM 603 C GLU A 40 58.075 1.836 -2.145 1.00 0.84 C ATOM 604 O GLU A 40 58.303 1.211 -3.161 1.00 0.95 O ATOM 605 CB GLU A 40 57.476 4.227 -2.645 1.00 1.08 C ATOM 606 CG GLU A 40 56.717 4.566 -3.930 1.00 1.33 C ATOM 607 CD GLU A 40 57.325 3.792 -5.102 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.956 2.778 -4.856 1.00 1.99 O ATOM 609 OE2 GLU A 40 57.147 4.229 -6.229 1.00 2.70 O ATOM 0 H GLU A 40 57.212 3.843 -0.193 1.00 0.96 H new ATOM 0 HA GLU A 40 56.129 2.511 -2.668 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.335 5.017 -1.907 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.545 4.167 -2.847 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.663 4.311 -3.820 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.768 5.638 -4.123 1.00 1.33 H new ATOM 616 N LEU A 41 58.760 1.632 -1.054 1.00 0.81 N ATOM 617 CA LEU A 41 59.849 0.613 -1.033 1.00 0.75 C ATOM 618 C LEU A 41 59.369 -0.689 -1.679 1.00 0.77 C ATOM 619 O LEU A 41 59.929 -1.155 -2.650 1.00 0.77 O ATOM 620 CB LEU A 41 60.153 0.399 0.452 1.00 0.82 C ATOM 621 CG LEU A 41 61.335 -0.562 0.609 1.00 0.89 C ATOM 622 CD1 LEU A 41 60.885 -1.988 0.285 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.459 -0.152 -0.343 1.00 1.20 C ATOM 0 H LEU A 41 58.613 2.127 -0.174 1.00 0.81 H new ATOM 0 HA LEU A 41 60.730 0.933 -1.590 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.383 1.353 0.926 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.275 -0.004 0.957 1.00 0.82 H new ATOM 0 HG LEU A 41 61.698 -0.522 1.636 1.00 0.89 H new ATOM 0 HD11 LEU A 41 61.728 -2.670 0.397 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.087 -2.282 0.967 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.519 -2.030 -0.741 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.299 -0.837 -0.230 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.097 -0.188 -1.370 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.783 0.862 -0.108 1.00 1.20 H new ATOM 635 N GLY A 42 58.337 -1.283 -1.142 1.00 0.88 N ATOM 636 CA GLY A 42 57.825 -2.555 -1.722 1.00 1.02 C ATOM 637 C GLY A 42 57.784 -2.447 -3.247 1.00 0.99 C ATOM 638 O GLY A 42 58.172 -3.356 -3.954 1.00 1.11 O ATOM 0 H GLY A 42 57.828 -0.941 -0.327 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.465 -3.385 -1.424 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.828 -2.766 -1.336 1.00 1.02 H new ATOM 642 N LYS A 43 57.317 -1.343 -3.761 1.00 0.91 N ATOM 643 CA LYS A 43 57.254 -1.181 -5.243 1.00 1.00 C ATOM 644 C LYS A 43 58.668 -1.129 -5.826 1.00 0.84 C ATOM 645 O LYS A 43 58.950 -1.723 -6.847 1.00 0.89 O ATOM 646 CB LYS A 43 56.528 0.146 -5.466 1.00 1.12 C ATOM 647 CG LYS A 43 55.050 -0.127 -5.756 1.00 1.32 C ATOM 648 CD LYS A 43 54.366 1.168 -6.196 1.00 1.85 C ATOM 649 CE LYS A 43 52.848 0.975 -6.174 1.00 2.24 C ATOM 650 NZ LYS A 43 52.298 2.174 -6.867 1.00 2.80 N ATOM 0 H LYS A 43 56.977 -0.547 -3.221 1.00 0.91 H new ATOM 0 HA LYS A 43 56.741 -2.010 -5.730 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.626 0.780 -4.585 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.980 0.685 -6.298 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.956 -0.883 -6.535 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.562 -0.524 -4.866 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.649 1.985 -5.533 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.694 1.443 -7.198 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.559 0.056 -6.685 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.474 0.903 -5.153 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 51.260 2.115 -6.892 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 52.583 3.033 -6.354 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.666 2.213 -7.839 1.00 2.80 H new ATOM 664 N VAL A 44 59.559 -0.426 -5.183 1.00 0.75 N ATOM 665 CA VAL A 44 60.955 -0.339 -5.699 1.00 0.68 C ATOM 666 C VAL A 44 61.626 -1.714 -5.633 1.00 0.68 C ATOM 667 O VAL A 44 62.197 -2.184 -6.597 1.00 0.76 O ATOM 668 CB VAL A 44 61.664 0.644 -4.769 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.128 0.780 -5.190 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.981 2.011 -4.854 1.00 1.70 C ATOM 0 H VAL A 44 59.381 0.092 -4.323 1.00 0.75 H new ATOM 0 HA VAL A 44 60.991 -0.013 -6.739 1.00 0.68 H new ATOM 0 HB VAL A 44 61.613 0.275 -3.745 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.634 1.481 -4.526 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.616 -0.193 -5.130 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.179 1.149 -6.215 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.487 2.712 -4.190 1.00 1.70 H new ATOM 0 HG22 VAL A 44 61.031 2.380 -5.878 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.938 1.916 -4.554 1.00 1.70 H new ATOM 680 N MET A 45 61.562 -2.360 -4.501 1.00 0.79 N ATOM 681 CA MET A 45 62.196 -3.703 -4.372 1.00 0.99 C ATOM 682 C MET A 45 61.530 -4.696 -5.328 1.00 1.03 C ATOM 683 O MET A 45 62.104 -5.704 -5.689 1.00 1.16 O ATOM 684 CB MET A 45 61.957 -4.114 -2.919 1.00 1.26 C ATOM 685 CG MET A 45 63.031 -3.489 -2.027 1.00 1.54 C ATOM 686 SD MET A 45 64.376 -4.675 -1.782 1.00 2.11 S ATOM 687 CE MET A 45 65.720 -3.624 -2.387 1.00 1.74 C ATOM 0 H MET A 45 61.098 -2.016 -3.660 1.00 0.79 H new ATOM 0 HA MET A 45 63.257 -3.686 -4.622 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.968 -3.789 -2.596 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.981 -5.200 -2.829 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.414 -2.577 -2.485 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.601 -3.206 -1.066 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.663 -4.167 -2.325 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.528 -3.348 -3.424 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.780 -2.723 -1.777 1.00 1.74 H new ATOM 697 N ARG A 46 60.324 -4.419 -5.738 1.00 1.05 N ATOM 698 CA ARG A 46 59.621 -5.348 -6.670 1.00 1.22 C ATOM 699 C ARG A 46 60.150 -5.175 -8.095 1.00 1.26 C ATOM 700 O ARG A 46 60.473 -6.134 -8.768 1.00 1.51 O ATOM 701 CB ARG A 46 58.147 -4.945 -6.591 1.00 1.28 C ATOM 702 CG ARG A 46 57.478 -5.679 -5.426 1.00 1.46 C ATOM 703 CD ARG A 46 56.057 -5.144 -5.233 1.00 1.98 C ATOM 704 NE ARG A 46 55.184 -6.351 -5.266 1.00 2.34 N ATOM 705 CZ ARG A 46 53.887 -6.219 -5.354 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.340 -5.037 -5.259 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.135 -7.270 -5.539 1.00 3.34 N ATOM 0 H ARG A 46 59.794 -3.590 -5.469 1.00 1.05 H new ATOM 0 HA ARG A 46 59.774 -6.394 -6.403 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.061 -3.867 -6.453 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.642 -5.188 -7.526 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.451 -6.750 -5.625 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.058 -5.539 -4.513 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.960 -4.613 -4.286 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.789 -4.441 -6.022 1.00 1.98 H new ATOM 0 HE ARG A 46 55.599 -7.281 -5.220 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.925 -4.214 -5.116 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.327 -4.937 -5.328 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.560 -8.194 -5.615 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.123 -7.167 -5.608 1.00 3.34 H new ATOM 721 N MET A 47 60.242 -3.959 -8.563 1.00 1.11 N ATOM 722 CA MET A 47 60.750 -3.731 -9.947 1.00 1.26 C ATOM 723 C MET A 47 62.263 -3.959 -10.002 1.00 1.19 C ATOM 724 O MET A 47 62.776 -4.569 -10.919 1.00 1.31 O ATOM 725 CB MET A 47 60.410 -2.271 -10.260 1.00 1.28 C ATOM 726 CG MET A 47 61.391 -1.343 -9.538 1.00 1.46 C ATOM 727 SD MET A 47 60.950 0.380 -9.874 1.00 1.99 S ATOM 728 CE MET A 47 62.578 0.927 -10.443 1.00 2.19 C ATOM 0 H MET A 47 59.988 -3.116 -8.048 1.00 1.11 H new ATOM 0 HA MET A 47 60.303 -4.415 -10.669 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.458 -2.100 -11.335 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.389 -2.051 -9.947 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.366 -1.533 -8.465 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.409 -1.541 -9.873 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.539 1.988 -10.691 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.312 0.766 -9.654 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.865 0.358 -11.327 1.00 2.19 H new ATOM 738 N LEU A 48 62.983 -3.471 -9.030 1.00 1.09 N ATOM 739 CA LEU A 48 64.462 -3.659 -9.031 1.00 1.18 C ATOM 740 C LEU A 48 64.809 -5.142 -9.181 1.00 1.51 C ATOM 741 O LEU A 48 65.817 -5.499 -9.757 1.00 1.89 O ATOM 742 CB LEU A 48 64.931 -3.133 -7.674 1.00 1.18 C ATOM 743 CG LEU A 48 65.627 -1.785 -7.863 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.623 -1.019 -6.539 1.00 2.05 C ATOM 745 CD2 LEU A 48 67.072 -2.016 -8.311 1.00 1.70 C ATOM 0 H LEU A 48 62.612 -2.950 -8.235 1.00 1.09 H new ATOM 0 HA LEU A 48 64.942 -3.137 -9.858 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.081 -3.024 -7.001 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.614 -3.846 -7.212 1.00 1.18 H new ATOM 0 HG LEU A 48 65.098 -1.207 -8.620 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.119 -0.058 -6.673 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.595 -0.855 -6.217 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.152 -1.598 -5.782 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.569 -1.055 -8.446 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.600 -2.594 -7.553 1.00 1.70 H new ATOM 0 HD23 LEU A 48 67.078 -2.563 -9.254 1.00 1.70 H new ATOM 757 N GLY A 49 63.980 -6.011 -8.669 1.00 1.56 N ATOM 758 CA GLY A 49 64.264 -7.470 -8.787 1.00 1.97 C ATOM 759 C GLY A 49 64.133 -8.138 -7.416 1.00 1.69 C ATOM 760 O GLY A 49 64.387 -9.317 -7.265 1.00 1.87 O ATOM 0 H GLY A 49 63.120 -5.774 -8.175 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.571 -7.928 -9.492 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.268 -7.623 -9.182 1.00 1.97 H new ATOM 764 N GLN A 50 63.739 -7.399 -6.414 1.00 1.38 N ATOM 765 CA GLN A 50 63.595 -8.000 -5.056 1.00 1.26 C ATOM 766 C GLN A 50 62.122 -8.297 -4.759 1.00 1.19 C ATOM 767 O GLN A 50 61.236 -7.854 -5.462 1.00 1.25 O ATOM 768 CB GLN A 50 64.136 -6.941 -4.094 1.00 1.39 C ATOM 769 CG GLN A 50 65.651 -6.818 -4.268 1.00 1.69 C ATOM 770 CD GLN A 50 66.339 -8.027 -3.632 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.912 -9.151 -3.814 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.396 -7.846 -2.888 1.00 2.76 N ATOM 0 H GLN A 50 63.511 -6.407 -6.476 1.00 1.38 H new ATOM 0 HA GLN A 50 64.131 -8.945 -4.964 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.658 -5.981 -4.288 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.899 -7.214 -3.066 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.902 -6.759 -5.327 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.007 -5.898 -3.804 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.756 -6.904 -2.734 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.862 -8.646 -2.461 1.00 2.76 H new ATOM 781 N ASN A 51 61.853 -9.044 -3.723 1.00 1.22 N ATOM 782 CA ASN A 51 60.437 -9.367 -3.385 1.00 1.29 C ATOM 783 C ASN A 51 60.283 -9.559 -1.873 1.00 1.25 C ATOM 784 O ASN A 51 59.927 -10.627 -1.416 1.00 1.41 O ATOM 785 CB ASN A 51 60.142 -10.673 -4.124 1.00 1.54 C ATOM 786 CG ASN A 51 59.839 -10.375 -5.593 1.00 1.88 C ATOM 787 OD1 ASN A 51 60.665 -10.605 -6.456 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.682 -9.867 -5.917 1.00 2.57 N ATOM 0 H ASN A 51 62.551 -9.444 -3.097 1.00 1.22 H new ATOM 0 HA ASN A 51 59.752 -8.570 -3.674 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.996 -11.346 -4.048 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.294 -11.180 -3.663 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.470 -9.663 -6.894 1.00 2.57 H new ATOM 0 HD22 ASN A 51 57.989 -9.674 -5.194 1.00 2.57 H new ATOM 795 N PRO A 52 60.558 -8.511 -1.145 1.00 1.15 N ATOM 796 CA PRO A 52 60.450 -8.556 0.335 1.00 1.20 C ATOM 797 C PRO A 52 58.980 -8.584 0.765 1.00 1.33 C ATOM 798 O PRO A 52 58.092 -8.280 -0.006 1.00 1.45 O ATOM 799 CB PRO A 52 61.126 -7.264 0.782 1.00 1.19 C ATOM 800 CG PRO A 52 61.007 -6.340 -0.387 1.00 1.20 C ATOM 801 CD PRO A 52 60.993 -7.195 -1.627 1.00 1.14 C ATOM 0 HA PRO A 52 60.908 -9.443 0.772 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.639 -6.849 1.664 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.170 -7.435 1.045 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.095 -5.747 -0.318 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.842 -5.640 -0.411 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.309 -6.799 -2.378 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.979 -7.245 -2.089 1.00 1.14 H new ATOM 809 N THR A 53 58.718 -8.949 1.990 1.00 1.39 N ATOM 810 CA THR A 53 57.306 -8.999 2.469 1.00 1.58 C ATOM 811 C THR A 53 56.873 -7.627 2.992 1.00 1.47 C ATOM 812 O THR A 53 57.672 -6.717 3.083 1.00 1.27 O ATOM 813 CB THR A 53 57.305 -10.028 3.601 1.00 1.77 C ATOM 814 OG1 THR A 53 58.642 -10.280 4.014 1.00 1.69 O ATOM 815 CG2 THR A 53 56.666 -11.328 3.111 1.00 1.97 C ATOM 0 H THR A 53 59.420 -9.215 2.681 1.00 1.39 H new ATOM 0 HA THR A 53 56.612 -9.268 1.673 1.00 1.58 H new ATOM 0 HB THR A 53 56.733 -9.640 4.443 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.657 -11.047 4.623 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.666 -12.060 3.918 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.640 -11.134 2.797 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.236 -11.718 2.268 1.00 1.97 H new ATOM 823 N PRO A 54 55.613 -7.528 3.320 1.00 1.64 N ATOM 824 CA PRO A 54 55.060 -6.255 3.842 1.00 1.63 C ATOM 825 C PRO A 54 55.523 -6.025 5.284 1.00 1.55 C ATOM 826 O PRO A 54 56.027 -4.972 5.623 1.00 1.47 O ATOM 827 CB PRO A 54 53.550 -6.469 3.783 1.00 1.92 C ATOM 828 CG PRO A 54 53.365 -7.953 3.842 1.00 2.08 C ATOM 829 CD PRO A 54 54.594 -8.581 3.236 1.00 1.93 C ATOM 0 HA PRO A 54 55.383 -5.382 3.275 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.049 -5.976 4.616 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.128 -6.055 2.867 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.233 -8.283 4.872 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.471 -8.251 3.294 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.897 -9.473 3.784 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.419 -8.885 2.204 1.00 1.93 H new ATOM 837 N GLU A 55 55.359 -7.000 6.136 1.00 1.61 N ATOM 838 CA GLU A 55 55.793 -6.831 7.553 1.00 1.58 C ATOM 839 C GLU A 55 57.310 -6.629 7.617 1.00 1.42 C ATOM 840 O GLU A 55 57.820 -5.962 8.495 1.00 1.36 O ATOM 841 CB GLU A 55 55.394 -8.131 8.251 1.00 1.74 C ATOM 842 CG GLU A 55 54.051 -7.937 8.959 1.00 2.16 C ATOM 843 CD GLU A 55 53.034 -8.936 8.405 1.00 2.56 C ATOM 844 OE1 GLU A 55 53.004 -10.054 8.893 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.301 -8.566 7.502 1.00 3.10 O ATOM 0 H GLU A 55 54.944 -7.905 5.913 1.00 1.61 H new ATOM 0 HA GLU A 55 55.335 -5.962 8.025 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.321 -8.939 7.524 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.159 -8.419 8.972 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.170 -8.080 10.033 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.694 -6.918 8.811 1.00 2.16 H new ATOM 852 N GLU A 56 58.033 -7.198 6.691 1.00 1.38 N ATOM 853 CA GLU A 56 59.516 -7.036 6.697 1.00 1.26 C ATOM 854 C GLU A 56 59.898 -5.684 6.090 1.00 1.14 C ATOM 855 O GLU A 56 60.950 -5.141 6.369 1.00 1.07 O ATOM 856 CB GLU A 56 60.041 -8.179 5.828 1.00 1.32 C ATOM 857 CG GLU A 56 60.161 -9.450 6.670 1.00 2.10 C ATOM 858 CD GLU A 56 61.440 -9.391 7.507 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.473 -9.806 7.005 1.00 3.18 O ATOM 860 OE2 GLU A 56 61.366 -8.933 8.634 1.00 3.40 O ATOM 0 H GLU A 56 57.662 -7.768 5.931 1.00 1.38 H new ATOM 0 HA GLU A 56 59.933 -7.064 7.704 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.368 -8.349 4.988 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.012 -7.915 5.410 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.293 -9.551 7.321 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.178 -10.327 6.023 1.00 2.10 H new ATOM 867 N LEU A 57 59.053 -5.138 5.261 1.00 1.17 N ATOM 868 CA LEU A 57 59.362 -3.822 4.631 1.00 1.13 C ATOM 869 C LEU A 57 59.797 -2.809 5.694 1.00 1.06 C ATOM 870 O LEU A 57 60.889 -2.278 5.648 1.00 1.02 O ATOM 871 CB LEU A 57 58.050 -3.380 3.980 1.00 1.24 C ATOM 872 CG LEU A 57 58.308 -2.968 2.531 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.114 -4.176 1.613 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.323 -1.866 2.133 1.00 1.87 C ATOM 0 H LEU A 57 58.158 -5.547 4.991 1.00 1.17 H new ATOM 0 HA LEU A 57 60.176 -3.893 3.910 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.324 -4.193 4.014 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.620 -2.546 4.535 1.00 1.24 H new ATOM 0 HG LEU A 57 59.329 -2.599 2.435 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.298 -3.881 0.580 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.812 -4.964 1.896 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.093 -4.545 1.708 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.505 -1.571 1.100 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.303 -2.238 2.229 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.458 -1.004 2.786 1.00 1.87 H new ATOM 886 N GLN A 58 58.950 -2.535 6.646 1.00 1.09 N ATOM 887 CA GLN A 58 59.310 -1.552 7.708 1.00 1.08 C ATOM 888 C GLN A 58 60.434 -2.103 8.592 1.00 1.04 C ATOM 889 O GLN A 58 61.366 -1.402 8.933 1.00 1.05 O ATOM 890 CB GLN A 58 58.029 -1.367 8.523 1.00 1.15 C ATOM 891 CG GLN A 58 58.280 -0.369 9.653 1.00 1.39 C ATOM 892 CD GLN A 58 58.534 1.019 9.061 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.616 1.683 8.624 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.751 1.489 9.030 1.00 1.88 N ATOM 0 H GLN A 58 58.022 -2.949 6.736 1.00 1.09 H new ATOM 0 HA GLN A 58 59.672 -0.612 7.292 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.225 -1.009 7.880 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.706 -2.324 8.934 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.421 -0.339 10.323 1.00 1.39 H new ATOM 0 HG3 GLN A 58 59.137 -0.685 10.248 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.522 0.932 9.397 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.931 2.414 8.639 1.00 1.88 H new ATOM 903 N GLU A 59 60.352 -3.349 8.966 1.00 1.07 N ATOM 904 CA GLU A 59 61.414 -3.941 9.831 1.00 1.09 C ATOM 905 C GLU A 59 62.798 -3.689 9.225 1.00 1.07 C ATOM 906 O GLU A 59 63.740 -3.362 9.920 1.00 1.08 O ATOM 907 CB GLU A 59 61.108 -5.439 9.863 1.00 1.17 C ATOM 908 CG GLU A 59 61.042 -5.915 11.315 1.00 1.28 C ATOM 909 CD GLU A 59 62.152 -6.936 11.570 1.00 1.84 C ATOM 910 OE1 GLU A 59 63.303 -6.591 11.364 1.00 2.48 O ATOM 911 OE2 GLU A 59 61.831 -8.044 11.966 1.00 2.18 O ATOM 0 H GLU A 59 59.596 -3.984 8.711 1.00 1.07 H new ATOM 0 HA GLU A 59 61.423 -3.503 10.829 1.00 1.09 H new ATOM 0 HB2 GLU A 59 60.162 -5.639 9.360 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.878 -5.990 9.323 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.151 -5.067 11.992 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.069 -6.362 11.518 1.00 1.28 H new ATOM 918 N MET A 60 62.929 -3.838 7.936 1.00 1.08 N ATOM 919 CA MET A 60 64.253 -3.609 7.289 1.00 1.09 C ATOM 920 C MET A 60 64.550 -2.109 7.202 1.00 1.10 C ATOM 921 O MET A 60 65.642 -1.703 6.857 1.00 1.47 O ATOM 922 CB MET A 60 64.118 -4.211 5.891 1.00 1.09 C ATOM 923 CG MET A 60 64.485 -5.696 5.938 1.00 1.42 C ATOM 924 SD MET A 60 66.246 -5.895 5.567 1.00 1.89 S ATOM 925 CE MET A 60 66.569 -7.244 6.729 1.00 1.71 C ATOM 0 H MET A 60 62.177 -4.108 7.302 1.00 1.08 H new ATOM 0 HA MET A 60 65.071 -4.060 7.851 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.098 -4.089 5.528 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.770 -3.686 5.193 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.261 -6.106 6.923 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.886 -6.253 5.218 1.00 1.42 H new ATOM 0 HE1 MET A 60 67.618 -7.533 6.668 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.342 -6.913 7.743 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.942 -8.099 6.477 1.00 1.71 H new ATOM 935 N ILE A 61 63.588 -1.283 7.513 1.00 0.91 N ATOM 936 CA ILE A 61 63.821 0.189 7.449 1.00 0.95 C ATOM 937 C ILE A 61 63.862 0.781 8.861 1.00 0.94 C ATOM 938 O ILE A 61 64.790 1.473 9.228 1.00 1.06 O ATOM 939 CB ILE A 61 62.629 0.746 6.671 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.783 0.405 5.187 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.573 2.265 6.841 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.484 0.734 4.449 1.00 1.56 C ATOM 0 H ILE A 61 62.653 -1.563 7.808 1.00 0.91 H new ATOM 0 HA ILE A 61 64.770 0.435 6.973 1.00 0.95 H new ATOM 0 HB ILE A 61 61.709 0.303 7.052 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.610 0.970 4.757 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.023 -0.652 5.069 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.723 2.662 6.286 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.463 2.509 7.898 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.493 2.708 6.461 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.594 0.491 3.392 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.667 0.150 4.872 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.264 1.796 4.556 1.00 1.56 H new ATOM 954 N ASP A 62 62.860 0.515 9.653 1.00 1.09 N ATOM 955 CA ASP A 62 62.838 1.062 11.040 1.00 1.09 C ATOM 956 C ASP A 62 64.082 0.610 11.810 1.00 1.11 C ATOM 957 O ASP A 62 64.459 1.204 12.802 1.00 1.24 O ATOM 958 CB ASP A 62 61.573 0.480 11.675 1.00 1.22 C ATOM 959 CG ASP A 62 60.754 1.605 12.312 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.331 2.389 13.045 1.00 1.91 O ATOM 961 OD2 ASP A 62 59.562 1.661 12.055 1.00 1.87 O ATOM 0 H ASP A 62 62.055 -0.058 9.400 1.00 1.09 H new ATOM 0 HA ASP A 62 62.837 2.152 11.053 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.978 -0.034 10.920 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.840 -0.261 12.429 1.00 1.22 H new ATOM 966 N GLU A 63 64.720 -0.438 11.367 1.00 1.18 N ATOM 967 CA GLU A 63 65.936 -0.925 12.081 1.00 1.31 C ATOM 968 C GLU A 63 67.204 -0.420 11.386 1.00 1.18 C ATOM 969 O GLU A 63 68.170 -0.059 12.028 1.00 1.41 O ATOM 970 CB GLU A 63 65.853 -2.451 12.008 1.00 1.50 C ATOM 971 CG GLU A 63 64.970 -2.967 13.146 1.00 1.93 C ATOM 972 CD GLU A 63 65.386 -4.393 13.509 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.344 -4.539 14.251 1.00 2.33 O ATOM 974 OE2 GLU A 63 64.740 -5.316 13.040 1.00 2.24 O ATOM 0 H GLU A 63 64.454 -0.978 10.544 1.00 1.18 H new ATOM 0 HA GLU A 63 65.980 -0.567 13.110 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.442 -2.758 11.046 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.850 -2.884 12.082 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.063 -2.317 14.016 1.00 1.93 H new ATOM 0 HG3 GLU A 63 63.923 -2.948 12.845 1.00 1.93 H new ATOM 981 N VAL A 64 67.213 -0.393 10.081 1.00 0.93 N ATOM 982 CA VAL A 64 68.426 0.088 9.359 1.00 0.92 C ATOM 983 C VAL A 64 68.451 1.622 9.328 1.00 0.95 C ATOM 984 O VAL A 64 69.461 2.231 9.039 1.00 1.37 O ATOM 985 CB VAL A 64 68.311 -0.506 7.945 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.550 0.450 7.017 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.713 -0.747 7.384 1.00 1.51 C ATOM 0 H VAL A 64 66.437 -0.682 9.486 1.00 0.93 H new ATOM 0 HA VAL A 64 69.352 -0.221 9.843 1.00 0.92 H new ATOM 0 HB VAL A 64 67.764 -1.447 8.003 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.479 0.012 6.022 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.548 0.619 7.411 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.081 1.400 6.958 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.636 -1.168 6.382 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.255 0.198 7.340 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.249 -1.443 8.030 1.00 1.51 H new ATOM 997 N ASP A 65 67.344 2.247 9.627 1.00 0.96 N ATOM 998 CA ASP A 65 67.302 3.738 9.618 1.00 1.02 C ATOM 999 C ASP A 65 68.526 4.307 10.341 1.00 1.06 C ATOM 1000 O ASP A 65 68.993 3.756 11.318 1.00 1.22 O ATOM 1001 CB ASP A 65 66.018 4.100 10.367 1.00 1.24 C ATOM 1002 CG ASP A 65 65.347 5.294 9.687 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.863 5.742 8.676 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.329 5.742 10.188 1.00 1.96 O ATOM 0 H ASP A 65 66.467 1.790 9.877 1.00 0.96 H new ATOM 0 HA ASP A 65 67.314 4.147 8.608 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.339 3.247 10.379 1.00 1.24 H new ATOM 0 HB3 ASP A 65 66.246 4.341 11.405 1.00 1.24 H new ATOM 1009 N GLU A 66 69.051 5.404 9.868 1.00 1.15 N ATOM 1010 CA GLU A 66 70.245 6.004 10.529 1.00 1.37 C ATOM 1011 C GLU A 66 69.996 7.482 10.843 1.00 1.34 C ATOM 1012 O GLU A 66 70.865 8.177 11.333 1.00 1.62 O ATOM 1013 CB GLU A 66 71.376 5.858 9.510 1.00 1.74 C ATOM 1014 CG GLU A 66 72.211 4.621 9.847 1.00 1.95 C ATOM 1015 CD GLU A 66 73.588 5.056 10.352 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.733 6.218 10.693 1.00 3.39 O ATOM 1017 OE2 GLU A 66 74.474 4.219 10.390 1.00 3.12 O ATOM 0 H GLU A 66 68.705 5.911 9.053 1.00 1.15 H new ATOM 0 HA GLU A 66 70.479 5.515 11.475 1.00 1.37 H new ATOM 0 HB2 GLU A 66 70.965 5.769 8.505 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.005 6.748 9.519 1.00 1.74 H new ATOM 0 HG2 GLU A 66 71.706 4.024 10.606 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.318 3.990 8.965 1.00 1.95 H new ATOM 1024 N ASP A 67 68.818 7.970 10.562 1.00 1.42 N ATOM 1025 CA ASP A 67 68.521 9.404 10.843 1.00 1.67 C ATOM 1026 C ASP A 67 67.304 9.525 11.764 1.00 1.70 C ATOM 1027 O ASP A 67 66.893 10.610 12.125 1.00 2.12 O ATOM 1028 CB ASP A 67 68.223 10.020 9.476 1.00 2.50 C ATOM 1029 CG ASP A 67 67.187 9.163 8.747 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.386 8.536 9.419 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.212 9.148 7.527 1.00 3.83 O ATOM 0 H ASP A 67 68.050 7.439 10.151 1.00 1.42 H new ATOM 0 HA ASP A 67 69.348 9.906 11.346 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.850 11.037 9.597 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.138 10.084 8.887 1.00 2.50 H new ATOM 1036 N GLY A 68 66.724 8.421 12.146 1.00 1.77 N ATOM 1037 CA GLY A 68 65.535 8.478 13.043 1.00 2.43 C ATOM 1038 C GLY A 68 64.380 9.168 12.315 1.00 2.01 C ATOM 1039 O GLY A 68 63.711 10.022 12.863 1.00 2.65 O ATOM 0 H GLY A 68 67.021 7.483 11.877 1.00 1.77 H new ATOM 0 HA2 GLY A 68 65.242 7.471 13.340 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.780 9.021 13.956 1.00 2.43 H new ATOM 1043 N SER A 69 64.143 8.808 11.083 1.00 1.59 N ATOM 1044 CA SER A 69 63.032 9.446 10.321 1.00 1.99 C ATOM 1045 C SER A 69 61.991 8.397 9.919 1.00 1.42 C ATOM 1046 O SER A 69 60.824 8.512 10.237 1.00 1.97 O ATOM 1047 CB SER A 69 63.695 10.045 9.082 1.00 2.89 C ATOM 1048 OG SER A 69 63.649 9.098 8.023 1.00 3.53 O ATOM 0 H SER A 69 64.670 8.100 10.572 1.00 1.59 H new ATOM 0 HA SER A 69 62.509 10.200 10.909 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.184 10.962 8.788 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.728 10.313 9.302 1.00 2.89 H new ATOM 0 HG SER A 69 63.399 9.550 7.190 1.00 3.53 H new ATOM 1054 N GLY A 70 62.403 7.375 9.220 1.00 1.23 N ATOM 1055 CA GLY A 70 61.434 6.323 8.798 1.00 1.51 C ATOM 1056 C GLY A 70 61.548 6.100 7.290 1.00 1.28 C ATOM 1057 O GLY A 70 61.168 5.069 6.773 1.00 1.42 O ATOM 0 H GLY A 70 63.367 7.223 8.923 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.636 5.393 9.330 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.419 6.624 9.056 1.00 1.51 H new ATOM 1061 N THR A 71 62.072 7.061 6.577 1.00 1.12 N ATOM 1062 CA THR A 71 62.212 6.903 5.102 1.00 0.98 C ATOM 1063 C THR A 71 63.555 6.248 4.770 1.00 0.88 C ATOM 1064 O THR A 71 64.393 6.061 5.629 1.00 0.92 O ATOM 1065 CB THR A 71 62.157 8.327 4.543 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.953 9.182 5.351 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.710 8.822 4.545 1.00 1.34 C ATOM 0 H THR A 71 62.409 7.948 6.953 1.00 1.12 H new ATOM 0 HA THR A 71 61.433 6.269 4.677 1.00 0.98 H new ATOM 0 HB THR A 71 62.539 8.332 3.522 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.920 10.094 4.994 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.672 9.836 4.147 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.100 8.165 3.925 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.325 8.818 5.565 1.00 1.34 H new ATOM 1075 N VAL A 72 63.766 5.891 3.532 1.00 0.83 N ATOM 1076 CA VAL A 72 65.055 5.242 3.157 1.00 0.76 C ATOM 1077 C VAL A 72 65.895 6.194 2.302 1.00 0.68 C ATOM 1078 O VAL A 72 65.596 6.437 1.149 1.00 0.72 O ATOM 1079 CB VAL A 72 64.673 3.998 2.348 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.806 2.978 2.429 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.392 3.373 2.915 1.00 1.02 C ATOM 0 H VAL A 72 63.104 6.020 2.767 1.00 0.83 H new ATOM 0 HA VAL A 72 65.648 4.984 4.034 1.00 0.76 H new ATOM 0 HB VAL A 72 64.502 4.286 1.311 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.539 2.091 1.855 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.718 3.414 2.020 1.00 0.87 H new ATOM 0 HG13 VAL A 72 65.972 2.700 3.470 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.130 2.490 2.333 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.556 3.087 3.954 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.579 4.097 2.862 1.00 1.02 H new ATOM 1091 N ASP A 73 66.948 6.732 2.855 1.00 0.72 N ATOM 1092 CA ASP A 73 67.808 7.662 2.071 1.00 0.76 C ATOM 1093 C ASP A 73 68.895 6.874 1.334 1.00 0.83 C ATOM 1094 O ASP A 73 69.114 5.709 1.598 1.00 1.49 O ATOM 1095 CB ASP A 73 68.433 8.597 3.109 1.00 0.98 C ATOM 1096 CG ASP A 73 68.884 9.889 2.427 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.096 9.860 1.226 1.00 1.89 O ATOM 1098 OD2 ASP A 73 69.011 10.888 3.118 1.00 1.99 O ATOM 0 H ASP A 73 67.249 6.567 3.815 1.00 0.72 H new ATOM 0 HA ASP A 73 67.244 8.212 1.317 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.711 8.821 3.894 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.283 8.110 3.587 1.00 0.98 H new ATOM 1103 N PHE A 74 69.576 7.499 0.415 1.00 0.67 N ATOM 1104 CA PHE A 74 70.647 6.780 -0.332 1.00 0.64 C ATOM 1105 C PHE A 74 71.498 5.953 0.636 1.00 0.73 C ATOM 1106 O PHE A 74 71.653 4.759 0.478 1.00 0.87 O ATOM 1107 CB PHE A 74 71.487 7.879 -0.981 1.00 0.79 C ATOM 1108 CG PHE A 74 72.359 7.278 -2.057 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.774 6.598 -3.131 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.752 7.399 -1.979 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.582 6.038 -4.129 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.559 6.839 -2.977 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.975 6.159 -4.051 1.00 1.20 C ATOM 0 H PHE A 74 69.439 8.474 0.149 1.00 0.67 H new ATOM 0 HA PHE A 74 70.243 6.089 -1.072 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.838 8.643 -1.409 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.105 8.370 -0.230 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.700 6.505 -3.191 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.203 7.924 -1.150 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.131 5.513 -4.958 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.633 6.932 -2.917 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.598 5.727 -4.820 1.00 1.20 H new ATOM 1123 N ASP A 75 72.049 6.582 1.638 1.00 0.94 N ATOM 1124 CA ASP A 75 72.889 5.832 2.616 1.00 1.11 C ATOM 1125 C ASP A 75 72.116 4.632 3.169 1.00 0.90 C ATOM 1126 O ASP A 75 72.582 3.510 3.132 1.00 0.94 O ATOM 1127 CB ASP A 75 73.191 6.836 3.729 1.00 1.45 C ATOM 1128 CG ASP A 75 74.705 7.001 3.874 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.404 6.009 3.756 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.140 8.118 4.103 1.00 2.66 O ATOM 0 H ASP A 75 71.954 7.581 1.822 1.00 0.94 H new ATOM 0 HA ASP A 75 73.799 5.439 2.163 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.730 7.797 3.500 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.761 6.492 4.670 1.00 1.45 H new ATOM 1135 N GLU A 76 70.937 4.857 3.684 1.00 0.81 N ATOM 1136 CA GLU A 76 70.138 3.726 4.239 1.00 0.76 C ATOM 1137 C GLU A 76 69.710 2.775 3.118 1.00 0.62 C ATOM 1138 O GLU A 76 69.960 1.587 3.171 1.00 0.61 O ATOM 1139 CB GLU A 76 68.913 4.379 4.880 1.00 0.93 C ATOM 1140 CG GLU A 76 69.359 5.324 5.997 1.00 1.09 C ATOM 1141 CD GLU A 76 68.153 6.116 6.507 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.379 6.574 5.682 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.023 6.250 7.712 1.00 2.25 O ATOM 0 H GLU A 76 70.493 5.773 3.744 1.00 0.81 H new ATOM 0 HA GLU A 76 70.709 3.136 4.956 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.347 4.930 4.129 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.249 3.614 5.281 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.805 4.755 6.813 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.125 6.005 5.627 1.00 1.09 H new ATOM 1150 N PHE A 77 69.065 3.288 2.108 1.00 0.59 N ATOM 1151 CA PHE A 77 68.619 2.412 0.986 1.00 0.57 C ATOM 1152 C PHE A 77 69.725 1.419 0.616 1.00 0.59 C ATOM 1153 O PHE A 77 69.462 0.302 0.216 1.00 0.71 O ATOM 1154 CB PHE A 77 68.346 3.367 -0.177 1.00 0.62 C ATOM 1155 CG PHE A 77 67.666 2.618 -1.298 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.581 1.777 -1.023 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.121 2.765 -2.614 1.00 1.42 C ATOM 1158 CE1 PHE A 77 65.951 1.084 -2.062 1.00 1.76 C ATOM 1159 CE2 PHE A 77 67.491 2.072 -3.655 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.405 1.231 -3.379 1.00 1.37 C ATOM 0 H PHE A 77 68.827 4.275 2.010 1.00 0.59 H new ATOM 0 HA PHE A 77 67.739 1.824 1.247 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.717 4.192 0.157 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.281 3.802 -0.531 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.230 1.663 -0.008 1.00 1.51 H new ATOM 0 HD2 PHE A 77 68.958 3.413 -2.826 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.114 0.435 -1.849 1.00 1.76 H new ATOM 0 HE2 PHE A 77 67.842 2.186 -4.670 1.00 1.60 H new ATOM 0 HZ PHE A 77 65.918 0.696 -4.181 1.00 1.37 H new ATOM 1170 N LEU A 78 70.961 1.815 0.749 1.00 0.57 N ATOM 1171 CA LEU A 78 72.083 0.894 0.404 1.00 0.62 C ATOM 1172 C LEU A 78 72.246 -0.171 1.494 1.00 0.61 C ATOM 1173 O LEU A 78 72.195 -1.356 1.229 1.00 0.68 O ATOM 1174 CB LEU A 78 73.320 1.788 0.330 1.00 0.66 C ATOM 1175 CG LEU A 78 73.466 2.341 -1.088 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.589 3.378 -1.120 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.800 1.198 -2.049 1.00 1.34 C ATOM 0 H LEU A 78 71.244 2.737 1.082 1.00 0.57 H new ATOM 0 HA LEU A 78 71.911 0.363 -0.532 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.233 2.607 1.044 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.209 1.220 0.603 1.00 0.66 H new ATOM 0 HG LEU A 78 72.530 2.811 -1.392 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.692 3.771 -2.131 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.351 4.193 -0.436 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.525 2.910 -0.816 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.904 1.591 -3.060 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.735 0.728 -1.744 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.999 0.459 -2.028 1.00 1.34 H new ATOM 1189 N VAL A 79 72.440 0.241 2.717 1.00 0.64 N ATOM 1190 CA VAL A 79 72.604 -0.748 3.822 1.00 0.68 C ATOM 1191 C VAL A 79 71.435 -1.738 3.820 1.00 0.78 C ATOM 1192 O VAL A 79 71.621 -2.934 3.717 1.00 0.92 O ATOM 1193 CB VAL A 79 72.594 0.085 5.103 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.615 -0.844 6.318 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.827 0.990 5.133 1.00 0.91 C ATOM 0 H VAL A 79 72.492 1.220 3.000 1.00 0.64 H new ATOM 0 HA VAL A 79 73.519 -1.332 3.722 1.00 0.68 H new ATOM 0 HB VAL A 79 71.692 0.697 5.130 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.608 -0.249 7.231 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.736 -1.489 6.298 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.516 -1.457 6.292 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.820 1.584 6.047 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.728 0.378 5.105 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.812 1.654 4.268 1.00 0.91 H new ATOM 1205 N MET A 80 70.232 -1.245 3.932 1.00 0.82 N ATOM 1206 CA MET A 80 69.052 -2.157 3.937 1.00 0.93 C ATOM 1207 C MET A 80 69.184 -3.193 2.817 1.00 0.92 C ATOM 1208 O MET A 80 68.714 -4.308 2.930 1.00 0.99 O ATOM 1209 CB MET A 80 67.848 -1.246 3.692 1.00 1.04 C ATOM 1210 CG MET A 80 68.007 -0.542 2.346 1.00 1.05 C ATOM 1211 SD MET A 80 67.346 -1.596 1.031 1.00 1.64 S ATOM 1212 CE MET A 80 65.613 -1.544 1.551 1.00 1.27 C ATOM 0 H MET A 80 70.015 -0.252 4.020 1.00 0.82 H new ATOM 0 HA MET A 80 68.958 -2.711 4.871 1.00 0.93 H new ATOM 0 HB2 MET A 80 66.928 -1.831 3.702 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.767 -0.510 4.492 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.482 0.413 2.359 1.00 1.05 H new ATOM 0 HG3 MET A 80 69.059 -0.325 2.159 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.971 -1.786 0.704 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.450 -2.270 2.348 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.372 -0.545 1.915 1.00 1.27 H new ATOM 1222 N MET A 81 69.824 -2.834 1.738 1.00 0.86 N ATOM 1223 CA MET A 81 69.989 -3.798 0.612 1.00 0.88 C ATOM 1224 C MET A 81 71.076 -4.822 0.952 1.00 0.90 C ATOM 1225 O MET A 81 70.824 -6.008 1.032 1.00 1.04 O ATOM 1226 CB MET A 81 70.415 -2.941 -0.581 1.00 0.86 C ATOM 1227 CG MET A 81 69.363 -3.045 -1.686 1.00 0.97 C ATOM 1228 SD MET A 81 70.035 -2.367 -3.224 1.00 1.31 S ATOM 1229 CE MET A 81 69.003 -0.881 -3.287 1.00 0.93 C ATOM 0 H MET A 81 70.240 -1.915 1.587 1.00 0.86 H new ATOM 0 HA MET A 81 69.076 -4.358 0.407 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.532 -1.902 -0.273 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.384 -3.274 -0.954 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.074 -4.086 -1.831 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.463 -2.501 -1.399 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.398 -0.896 -4.193 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.350 -0.855 -2.415 1.00 0.93 H new ATOM 0 HE3 MET A 81 69.639 0.004 -3.291 1.00 0.93 H new ATOM 1239 N VAL A 82 72.282 -4.369 1.155 1.00 0.81 N ATOM 1240 CA VAL A 82 73.389 -5.310 1.491 1.00 0.87 C ATOM 1241 C VAL A 82 72.969 -6.240 2.634 1.00 0.93 C ATOM 1242 O VAL A 82 73.420 -7.363 2.732 1.00 1.06 O ATOM 1243 CB VAL A 82 74.543 -4.409 1.934 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.040 -3.419 2.983 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.658 -5.259 2.542 1.00 1.38 C ATOM 0 H VAL A 82 72.550 -3.386 1.103 1.00 0.81 H new ATOM 0 HA VAL A 82 73.661 -5.947 0.649 1.00 0.87 H new ATOM 0 HB VAL A 82 74.928 -3.868 1.069 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.861 -2.776 3.300 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.245 -2.808 2.555 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.654 -3.965 3.844 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.478 -4.613 2.856 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.272 -5.802 3.405 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.020 -5.970 1.799 1.00 1.38 H new ATOM 1255 N ARG A 83 72.112 -5.776 3.501 1.00 0.92 N ATOM 1256 CA ARG A 83 71.667 -6.630 4.640 1.00 1.06 C ATOM 1257 C ARG A 83 70.701 -7.712 4.152 1.00 1.17 C ATOM 1258 O ARG A 83 70.613 -8.780 4.724 1.00 1.35 O ATOM 1259 CB ARG A 83 70.960 -5.670 5.597 1.00 1.12 C ATOM 1260 CG ARG A 83 71.999 -4.804 6.312 1.00 1.21 C ATOM 1261 CD ARG A 83 71.291 -3.846 7.272 1.00 1.42 C ATOM 1262 NE ARG A 83 71.109 -4.626 8.528 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.566 -4.062 9.573 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.931 -2.862 9.931 1.00 1.93 N ATOM 1265 NH2 ARG A 83 69.657 -4.700 10.258 1.00 2.73 N ATOM 0 H ARG A 83 71.700 -4.843 3.471 1.00 0.92 H new ATOM 0 HA ARG A 83 72.499 -7.147 5.118 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.262 -5.039 5.046 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.375 -6.231 6.326 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.698 -5.435 6.861 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.582 -4.241 5.583 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.887 -2.950 7.446 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.333 -3.518 6.868 1.00 1.42 H new ATOM 0 HE ARG A 83 71.408 -5.600 8.572 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.641 -2.364 9.395 1.00 1.93 H new ATOM 0 HH12 ARG A 83 70.506 -2.422 10.747 1.00 1.93 H new ATOM 0 HH21 ARG A 83 69.372 -5.638 9.977 1.00 2.73 H new ATOM 0 HH22 ARG A 83 69.232 -4.261 11.075 1.00 2.73 H new ATOM 1279 N CYS A 84 69.973 -7.446 3.101 1.00 1.21 N ATOM 1280 CA CYS A 84 69.013 -8.464 2.584 1.00 1.46 C ATOM 1281 C CYS A 84 69.509 -9.039 1.254 1.00 1.52 C ATOM 1282 O CYS A 84 69.040 -10.062 0.796 1.00 1.97 O ATOM 1283 CB CYS A 84 67.700 -7.707 2.382 1.00 1.72 C ATOM 1284 SG CYS A 84 66.439 -8.382 3.490 1.00 2.58 S ATOM 0 H CYS A 84 70.001 -6.570 2.579 1.00 1.21 H new ATOM 0 HA CYS A 84 68.899 -9.304 3.269 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.845 -6.645 2.582 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.373 -7.794 1.346 1.00 1.72 H new ATOM 0 HG CYS A 84 65.918 -7.420 4.192 1.00 2.58 H new ATOM 1290 N MET A 85 70.454 -8.391 0.631 1.00 1.31 N ATOM 1291 CA MET A 85 70.975 -8.905 -0.669 1.00 1.51 C ATOM 1292 C MET A 85 71.485 -10.340 -0.503 1.00 1.66 C ATOM 1293 O MET A 85 70.942 -11.270 -1.065 1.00 2.46 O ATOM 1294 CB MET A 85 72.126 -7.967 -1.031 1.00 1.47 C ATOM 1295 CG MET A 85 71.627 -6.899 -2.008 1.00 1.57 C ATOM 1296 SD MET A 85 72.975 -6.418 -3.117 1.00 1.89 S ATOM 1297 CE MET A 85 73.142 -4.711 -2.544 1.00 1.57 C ATOM 0 H MET A 85 70.888 -7.530 0.964 1.00 1.31 H new ATOM 0 HA MET A 85 70.208 -8.927 -1.443 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.522 -7.496 -0.131 1.00 1.47 H new ATOM 0 HB3 MET A 85 72.943 -8.533 -1.480 1.00 1.47 H new ATOM 0 HG2 MET A 85 70.786 -7.284 -2.586 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.265 -6.029 -1.459 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.086 -4.299 -2.899 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.317 -4.114 -2.932 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.124 -4.690 -1.454 1.00 1.57 H new