USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 610 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 180:sc= -0.352 USER MOD Set 1.2: A 69 SER OG : rot 172:sc= -0.63 USER MOD Set 1.3: A 71 THR OG1 : rot 180:sc= 0.00853 USER MOD Set 2.1: A 45 MET CE :methyl 147:sc= -1.44 (180deg=0) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.98 K(o=-6.9,f=-9.7!) USER MOD Set 2.3: A 81 MET CE :methyl -140:sc= -3.45 (180deg=-8.54!) USER MOD Set 3.1: A 38 THR OG1 : rot 171:sc= 0.274 USER MOD Set 3.2: A 58 GLN : amide:sc= -0.697 K(o=-0.42,f=-1.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 177:sc= 0.614 (180deg=0.609) USER MOD Single : A 11 GLN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.46 USER MOD Single : A 16 GLN : amide:sc= -0.14 K(o=-0.14,f=-2.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.52) USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -0.0181 (180deg=-1.04) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0989) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -155:sc= -0.653 (180deg=-3.13!) USER MOD Single : A 51 ASN : amide:sc= -2.32 K(o=-2.3,f=-3.7!) USER MOD Single : A 53 THR OG1 : rot -94:sc= -2.43! USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -140:sc= -0.301 (180deg=-2.16!) USER MOD Single : A 84 CYS SG : rot -31:sc= 0.011 USER MOD Single : A 85 MET CE :methyl -170:sc= -0.511 (180deg=-0.549) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 79.374 -3.407 9.156 1.00 1.29 N ATOM 64 CA TYR A 5 78.427 -2.929 8.107 1.00 1.15 C ATOM 65 C TYR A 5 78.963 -1.653 7.454 1.00 1.04 C ATOM 66 O TYR A 5 78.961 -1.514 6.247 1.00 1.02 O ATOM 67 CB TYR A 5 77.119 -2.652 8.849 1.00 1.16 C ATOM 68 CG TYR A 5 76.383 -3.953 9.064 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.667 -4.741 10.186 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.419 -4.371 8.139 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.986 -5.949 10.382 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.739 -5.579 8.336 1.00 2.21 C ATOM 73 CZ TYR A 5 75.022 -6.367 9.457 1.00 1.97 C ATOM 74 OH TYR A 5 74.351 -7.557 9.649 1.00 2.28 O ATOM 0 HA TYR A 5 78.291 -3.658 7.308 1.00 1.15 H new ATOM 0 HB2 TYR A 5 77.325 -2.175 9.807 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.501 -1.962 8.275 1.00 1.16 H new ATOM 0 HD1 TYR A 5 77.410 -4.418 10.900 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.200 -3.762 7.274 1.00 1.97 H new ATOM 0 HE1 TYR A 5 76.205 -6.558 11.247 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.996 -5.903 7.622 1.00 2.21 H new ATOM 0 HH TYR A 5 73.716 -7.697 8.916 1.00 2.28 H new ATOM 84 N LYS A 6 79.426 -0.719 8.241 1.00 1.08 N ATOM 85 CA LYS A 6 79.965 0.541 7.656 1.00 1.15 C ATOM 86 C LYS A 6 80.888 0.215 6.480 1.00 1.34 C ATOM 87 O LYS A 6 80.889 0.892 5.470 1.00 1.48 O ATOM 88 CB LYS A 6 80.750 1.202 8.789 1.00 1.28 C ATOM 89 CG LYS A 6 80.046 2.492 9.213 1.00 1.93 C ATOM 90 CD LYS A 6 80.971 3.685 8.966 1.00 2.17 C ATOM 91 CE LYS A 6 81.485 3.643 7.525 1.00 3.13 C ATOM 92 NZ LYS A 6 80.975 4.896 6.900 1.00 3.45 N ATOM 0 H LYS A 6 79.454 -0.774 9.259 1.00 1.08 H new ATOM 0 HA LYS A 6 79.179 1.193 7.276 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.827 0.522 9.637 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.767 1.421 8.462 1.00 1.28 H new ATOM 0 HG2 LYS A 6 79.120 2.614 8.652 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.775 2.441 10.268 1.00 1.93 H new ATOM 0 HD2 LYS A 6 80.435 4.617 9.145 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.809 3.660 9.663 1.00 2.17 H new ATOM 0 HE2 LYS A 6 82.574 3.601 7.495 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.117 2.761 7.000 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 81.328 4.966 5.924 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.935 4.881 6.892 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.305 5.716 7.447 1.00 3.45 H new ATOM 106 N ALA A 7 81.670 -0.823 6.601 1.00 1.45 N ATOM 107 CA ALA A 7 82.589 -1.200 5.490 1.00 1.74 C ATOM 108 C ALA A 7 81.812 -1.943 4.401 1.00 1.74 C ATOM 109 O ALA A 7 82.196 -1.954 3.248 1.00 1.92 O ATOM 110 CB ALA A 7 83.630 -2.119 6.129 1.00 1.95 C ATOM 0 H ALA A 7 81.712 -1.427 7.422 1.00 1.45 H new ATOM 0 HA ALA A 7 83.051 -0.332 5.020 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.345 -2.440 5.372 1.00 1.95 H new ATOM 0 HB2 ALA A 7 84.155 -1.581 6.919 1.00 1.95 H new ATOM 0 HB3 ALA A 7 83.134 -2.992 6.553 1.00 1.95 H new ATOM 116 N ALA A 8 80.720 -2.561 4.758 1.00 1.60 N ATOM 117 CA ALA A 8 79.916 -3.303 3.745 1.00 1.68 C ATOM 118 C ALA A 8 79.310 -2.323 2.737 1.00 1.49 C ATOM 119 O ALA A 8 79.172 -2.625 1.569 1.00 1.62 O ATOM 120 CB ALA A 8 78.814 -3.999 4.545 1.00 1.71 C ATOM 0 H ALA A 8 80.349 -2.585 5.708 1.00 1.60 H new ATOM 0 HA ALA A 8 80.517 -4.014 3.178 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.177 -4.568 3.868 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.264 -4.674 5.273 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.214 -3.252 5.065 1.00 1.71 H new ATOM 126 N VAL A 9 78.950 -1.149 3.180 1.00 1.25 N ATOM 127 CA VAL A 9 78.357 -0.150 2.244 1.00 1.20 C ATOM 128 C VAL A 9 79.453 0.463 1.371 1.00 1.40 C ATOM 129 O VAL A 9 79.217 0.858 0.246 1.00 1.41 O ATOM 130 CB VAL A 9 77.729 0.912 3.145 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.192 2.058 2.285 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.580 0.290 3.940 1.00 1.52 C ATOM 0 H VAL A 9 79.040 -0.838 4.147 1.00 1.25 H new ATOM 0 HA VAL A 9 77.624 -0.594 1.570 1.00 1.20 H new ATOM 0 HB VAL A 9 78.482 1.296 3.833 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.744 2.816 2.927 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.010 2.501 1.717 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.439 1.674 1.597 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.131 1.047 4.583 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.827 -0.094 3.252 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.962 -0.527 4.553 1.00 1.52 H new ATOM 142 N GLU A 10 80.651 0.545 1.881 1.00 1.64 N ATOM 143 CA GLU A 10 81.764 1.130 1.081 1.00 1.94 C ATOM 144 C GLU A 10 82.346 0.069 0.143 1.00 1.97 C ATOM 145 O GLU A 10 82.751 0.361 -0.965 1.00 2.19 O ATOM 146 CB GLU A 10 82.805 1.565 2.112 1.00 2.23 C ATOM 147 CG GLU A 10 82.550 3.020 2.512 1.00 2.75 C ATOM 148 CD GLU A 10 83.126 3.272 3.907 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.225 2.810 4.166 1.00 3.61 O ATOM 150 OE2 GLU A 10 82.458 3.925 4.692 1.00 3.35 O ATOM 0 H GLU A 10 80.907 0.232 2.817 1.00 1.64 H new ATOM 0 HA GLU A 10 81.437 1.963 0.458 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.754 0.921 2.990 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.808 1.461 1.698 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.011 3.693 1.789 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.480 3.228 2.505 1.00 2.75 H new ATOM 157 N GLN A 11 82.388 -1.160 0.580 1.00 1.87 N ATOM 158 CA GLN A 11 82.942 -2.241 -0.283 1.00 2.00 C ATOM 159 C GLN A 11 82.199 -2.281 -1.621 1.00 1.46 C ATOM 160 O GLN A 11 82.736 -2.695 -2.629 1.00 1.69 O ATOM 161 CB GLN A 11 82.706 -3.532 0.500 1.00 2.54 C ATOM 162 CG GLN A 11 84.051 -4.138 0.906 1.00 3.27 C ATOM 163 CD GLN A 11 84.071 -4.369 2.418 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.294 -5.146 2.936 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.935 -3.724 3.154 1.00 3.95 N ATOM 0 H GLN A 11 82.062 -1.462 1.498 1.00 1.87 H new ATOM 0 HA GLN A 11 83.997 -2.089 -0.510 1.00 2.00 H new ATOM 0 HB2 GLN A 11 82.105 -3.327 1.386 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.145 -4.241 -0.109 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.211 -5.080 0.381 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.864 -3.471 0.618 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.588 -3.071 2.720 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.957 -3.873 4.163 1.00 3.95 H new ATOM 174 N LEU A 12 80.966 -1.854 -1.637 1.00 1.14 N ATOM 175 CA LEU A 12 80.190 -1.868 -2.911 1.00 1.23 C ATOM 176 C LEU A 12 81.051 -1.329 -4.056 1.00 1.75 C ATOM 177 O LEU A 12 81.987 -0.585 -3.844 1.00 2.52 O ATOM 178 CB LEU A 12 78.995 -0.948 -2.659 1.00 1.10 C ATOM 179 CG LEU A 12 78.078 -1.577 -1.608 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.929 -0.618 -1.292 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.510 -2.891 -2.150 1.00 1.62 C ATOM 0 H LEU A 12 80.463 -1.497 -0.825 1.00 1.14 H new ATOM 0 HA LEU A 12 79.876 -2.873 -3.193 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.340 0.028 -2.318 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.445 -0.786 -3.586 1.00 1.10 H new ATOM 0 HG LEU A 12 78.647 -1.773 -0.699 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.276 -1.067 -0.543 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.332 0.319 -0.907 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.359 -0.422 -2.200 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.856 -3.341 -1.403 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.941 -2.694 -3.058 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.328 -3.575 -2.376 1.00 1.62 H new ATOM 193 N THR A 13 80.743 -1.702 -5.269 1.00 1.74 N ATOM 194 CA THR A 13 81.547 -1.211 -6.424 1.00 2.37 C ATOM 195 C THR A 13 81.041 0.162 -6.876 1.00 2.28 C ATOM 196 O THR A 13 79.915 0.536 -6.613 1.00 1.84 O ATOM 197 CB THR A 13 81.336 -2.251 -7.525 1.00 2.87 C ATOM 198 OG1 THR A 13 79.968 -2.643 -7.548 1.00 2.80 O ATOM 199 CG2 THR A 13 82.221 -3.470 -7.254 1.00 3.47 C ATOM 0 H THR A 13 79.971 -2.324 -5.509 1.00 1.74 H new ATOM 0 HA THR A 13 82.601 -1.093 -6.173 1.00 2.37 H new ATOM 0 HB THR A 13 81.604 -1.822 -8.490 1.00 2.87 H new ATOM 0 HG1 THR A 13 79.830 -3.308 -8.254 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.070 -4.211 -8.039 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.267 -3.164 -7.240 1.00 3.47 H new ATOM 0 HG23 THR A 13 81.957 -3.904 -6.290 1.00 3.47 H new ATOM 207 N GLU A 14 81.863 0.913 -7.555 1.00 2.79 N ATOM 208 CA GLU A 14 81.427 2.259 -8.025 1.00 2.85 C ATOM 209 C GLU A 14 80.251 2.121 -8.996 1.00 2.54 C ATOM 210 O GLU A 14 79.429 3.007 -9.122 1.00 2.21 O ATOM 211 CB GLU A 14 82.647 2.843 -8.738 1.00 3.57 C ATOM 212 CG GLU A 14 82.335 4.267 -9.202 1.00 3.91 C ATOM 213 CD GLU A 14 82.822 4.458 -10.640 1.00 4.24 C ATOM 214 OE1 GLU A 14 83.222 3.477 -11.245 1.00 4.48 O ATOM 215 OE2 GLU A 14 82.788 5.583 -11.112 1.00 4.66 O ATOM 0 H GLU A 14 82.817 0.654 -7.805 1.00 2.79 H new ATOM 0 HA GLU A 14 81.091 2.896 -7.207 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.506 2.848 -8.067 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.914 2.221 -9.592 1.00 3.57 H new ATOM 0 HG2 GLU A 14 81.262 4.452 -9.143 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.820 4.989 -8.545 1.00 3.91 H new ATOM 222 N GLU A 15 80.164 1.013 -9.681 1.00 2.73 N ATOM 223 CA GLU A 15 79.042 0.818 -10.642 1.00 2.59 C ATOM 224 C GLU A 15 77.766 0.424 -9.892 1.00 2.19 C ATOM 225 O GLU A 15 76.668 0.585 -10.387 1.00 2.08 O ATOM 226 CB GLU A 15 79.498 -0.320 -11.558 1.00 3.01 C ATOM 227 CG GLU A 15 79.615 -1.613 -10.750 1.00 3.67 C ATOM 228 CD GLU A 15 79.677 -2.807 -11.704 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.044 -2.606 -12.849 1.00 4.98 O ATOM 230 OE2 GLU A 15 79.357 -3.903 -11.272 1.00 4.51 O ATOM 0 H GLU A 15 80.821 0.235 -9.617 1.00 2.73 H new ATOM 0 HA GLU A 15 78.815 1.726 -11.201 1.00 2.59 H new ATOM 0 HB2 GLU A 15 78.786 -0.452 -12.373 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.459 -0.074 -12.010 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.509 -1.585 -10.127 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.762 -1.714 -10.079 1.00 3.67 H new ATOM 237 N GLN A 16 77.904 -0.089 -8.700 1.00 2.04 N ATOM 238 CA GLN A 16 76.700 -0.493 -7.917 1.00 1.73 C ATOM 239 C GLN A 16 75.918 0.744 -7.471 1.00 1.35 C ATOM 240 O GLN A 16 74.717 0.827 -7.640 1.00 1.17 O ATOM 241 CB GLN A 16 77.251 -1.244 -6.705 1.00 1.74 C ATOM 242 CG GLN A 16 76.106 -1.584 -5.749 1.00 2.16 C ATOM 243 CD GLN A 16 75.480 -2.919 -6.155 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.892 -3.527 -7.123 1.00 3.06 O ATOM 245 NE2 GLN A 16 74.494 -3.405 -5.451 1.00 2.19 N ATOM 0 H GLN A 16 78.798 -0.246 -8.234 1.00 2.04 H new ATOM 0 HA GLN A 16 76.015 -1.107 -8.501 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.753 -2.157 -7.027 1.00 1.74 H new ATOM 0 HB3 GLN A 16 77.996 -0.634 -6.194 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.477 -1.641 -4.726 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.353 -0.796 -5.771 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.148 -2.895 -4.638 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.070 -4.295 -5.714 1.00 2.19 H new ATOM 254 N LYS A 17 76.590 1.709 -6.905 1.00 1.41 N ATOM 255 CA LYS A 17 75.885 2.942 -6.448 1.00 1.21 C ATOM 256 C LYS A 17 75.573 3.840 -7.647 1.00 1.08 C ATOM 257 O LYS A 17 74.706 4.690 -7.590 1.00 0.97 O ATOM 258 CB LYS A 17 76.865 3.630 -5.500 1.00 1.52 C ATOM 259 CG LYS A 17 76.749 3.010 -4.106 1.00 2.28 C ATOM 260 CD LYS A 17 78.093 2.400 -3.703 1.00 2.64 C ATOM 261 CE LYS A 17 78.567 3.028 -2.391 1.00 2.74 C ATOM 262 NZ LYS A 17 79.184 4.325 -2.787 1.00 2.91 N ATOM 0 H LYS A 17 77.596 1.698 -6.739 1.00 1.41 H new ATOM 0 HA LYS A 17 74.936 2.722 -5.959 1.00 1.21 H new ATOM 0 HB2 LYS A 17 77.884 3.523 -5.873 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.653 4.698 -5.453 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.451 3.769 -3.383 1.00 2.28 H new ATOM 0 HG3 LYS A 17 75.974 2.244 -4.101 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.994 1.321 -3.587 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.831 2.570 -4.487 1.00 2.64 H new ATOM 0 HE2 LYS A 17 77.735 3.180 -1.703 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.287 2.386 -1.884 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 79.534 4.816 -1.940 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.977 4.148 -3.437 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 78.473 4.917 -3.261 1.00 2.91 H new ATOM 276 N ASN A 18 76.272 3.657 -8.733 1.00 1.19 N ATOM 277 CA ASN A 18 76.015 4.499 -9.937 1.00 1.13 C ATOM 278 C ASN A 18 74.660 4.141 -10.551 1.00 0.92 C ATOM 279 O ASN A 18 73.860 5.003 -10.859 1.00 0.77 O ATOM 280 CB ASN A 18 77.149 4.159 -10.906 1.00 1.38 C ATOM 281 CG ASN A 18 77.987 5.411 -11.170 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.455 6.493 -11.315 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.287 5.309 -11.240 1.00 2.51 N ATOM 0 H ASN A 18 77.010 2.961 -8.840 1.00 1.19 H new ATOM 0 HA ASN A 18 75.986 5.563 -9.700 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.775 3.371 -10.488 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.740 3.778 -11.842 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.855 6.138 -11.416 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.735 4.401 -11.118 1.00 2.51 H new ATOM 290 N GLU A 19 74.395 2.875 -10.732 1.00 1.02 N ATOM 291 CA GLU A 19 73.091 2.463 -11.326 1.00 0.98 C ATOM 292 C GLU A 19 71.973 2.592 -10.288 1.00 0.83 C ATOM 293 O GLU A 19 70.882 3.035 -10.587 1.00 0.82 O ATOM 294 CB GLU A 19 73.285 1.001 -11.728 1.00 1.25 C ATOM 295 CG GLU A 19 74.527 0.877 -12.613 1.00 1.54 C ATOM 296 CD GLU A 19 74.465 1.922 -13.729 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.376 2.176 -14.214 1.00 2.48 O ATOM 298 OE2 GLU A 19 75.508 2.450 -14.077 1.00 2.60 O ATOM 0 H GLU A 19 75.025 2.109 -10.494 1.00 1.02 H new ATOM 0 HA GLU A 19 72.808 3.085 -12.175 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.395 0.380 -10.839 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.407 0.640 -12.263 1.00 1.25 H new ATOM 0 HG2 GLU A 19 75.428 1.020 -12.016 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.584 -0.124 -13.040 1.00 1.54 H new ATOM 305 N PHE A 20 72.238 2.210 -9.068 1.00 0.83 N ATOM 306 CA PHE A 20 71.192 2.313 -8.011 1.00 0.78 C ATOM 307 C PHE A 20 70.871 3.783 -7.731 1.00 0.69 C ATOM 308 O PHE A 20 69.750 4.137 -7.426 1.00 0.74 O ATOM 309 CB PHE A 20 71.807 1.652 -6.778 1.00 0.94 C ATOM 310 CG PHE A 20 71.625 0.154 -6.864 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.239 -0.567 -7.894 1.00 2.07 C ATOM 312 CD2 PHE A 20 70.843 -0.512 -5.913 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.071 -1.956 -7.972 1.00 2.93 C ATOM 314 CE2 PHE A 20 70.676 -1.900 -5.991 1.00 2.88 C ATOM 315 CZ PHE A 20 71.290 -2.621 -7.021 1.00 3.19 C ATOM 0 H PHE A 20 73.133 1.831 -8.758 1.00 0.83 H new ATOM 0 HA PHE A 20 70.258 1.834 -8.304 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.867 1.897 -6.712 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.334 2.035 -5.873 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.842 -0.053 -8.628 1.00 2.07 H new ATOM 0 HD2 PHE A 20 70.368 0.045 -5.119 1.00 1.96 H new ATOM 0 HE1 PHE A 20 72.545 -2.513 -8.767 1.00 2.93 H new ATOM 0 HE2 PHE A 20 70.074 -2.414 -5.257 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.161 -3.692 -7.082 1.00 3.19 H new ATOM 325 N LYS A 21 71.848 4.644 -7.836 1.00 0.73 N ATOM 326 CA LYS A 21 71.595 6.090 -7.579 1.00 0.83 C ATOM 327 C LYS A 21 70.486 6.594 -8.506 1.00 0.81 C ATOM 328 O LYS A 21 69.748 7.501 -8.175 1.00 0.97 O ATOM 329 CB LYS A 21 72.919 6.789 -7.892 1.00 1.00 C ATOM 330 CG LYS A 21 72.728 8.305 -7.812 1.00 1.37 C ATOM 331 CD LYS A 21 74.093 8.986 -7.695 1.00 1.81 C ATOM 332 CE LYS A 21 73.910 10.415 -7.174 1.00 2.52 C ATOM 333 NZ LYS A 21 72.879 11.020 -8.063 1.00 3.32 N ATOM 0 H LYS A 21 72.808 4.408 -8.088 1.00 0.73 H new ATOM 0 HA LYS A 21 71.271 6.282 -6.556 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.686 6.471 -7.186 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.265 6.507 -8.887 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.206 8.664 -8.699 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.108 8.559 -6.952 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.736 8.421 -7.020 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.587 9.003 -8.666 1.00 1.81 H new ATOM 0 HE2 LYS A 21 73.585 10.417 -6.134 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.845 10.974 -7.217 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.991 12.054 -8.072 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 72.994 10.651 -9.029 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 71.931 10.778 -7.710 1.00 3.32 H new ATOM 347 N ALA A 22 70.362 6.006 -9.665 1.00 0.78 N ATOM 348 CA ALA A 22 69.299 6.444 -10.614 1.00 0.87 C ATOM 349 C ALA A 22 67.924 6.017 -10.094 1.00 0.81 C ATOM 350 O ALA A 22 67.063 6.836 -9.839 1.00 0.83 O ATOM 351 CB ALA A 22 69.622 5.731 -11.928 1.00 0.97 C ATOM 0 H ALA A 22 70.951 5.241 -9.996 1.00 0.78 H new ATOM 0 HA ALA A 22 69.272 7.527 -10.736 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.882 6.003 -12.681 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.613 6.029 -12.270 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.601 4.653 -11.771 1.00 0.97 H new ATOM 357 N ALA A 23 67.712 4.739 -9.930 1.00 0.80 N ATOM 358 CA ALA A 23 66.393 4.263 -9.420 1.00 0.81 C ATOM 359 C ALA A 23 66.029 5.009 -8.135 1.00 0.74 C ATOM 360 O ALA A 23 64.916 5.462 -7.963 1.00 0.77 O ATOM 361 CB ALA A 23 66.594 2.773 -9.139 1.00 0.89 C ATOM 0 H ALA A 23 68.393 4.005 -10.126 1.00 0.80 H new ATOM 0 HA ALA A 23 65.584 4.437 -10.130 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.666 2.346 -8.759 1.00 0.89 H new ATOM 0 HB2 ALA A 23 66.877 2.264 -10.060 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.382 2.646 -8.397 1.00 0.89 H new ATOM 367 N PHE A 24 66.962 5.141 -7.234 1.00 0.71 N ATOM 368 CA PHE A 24 66.675 5.860 -5.960 1.00 0.72 C ATOM 369 C PHE A 24 65.932 7.168 -6.248 1.00 0.71 C ATOM 370 O PHE A 24 64.963 7.501 -5.594 1.00 0.73 O ATOM 371 CB PHE A 24 68.050 6.143 -5.352 1.00 0.82 C ATOM 372 CG PHE A 24 67.918 7.180 -4.264 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.877 8.540 -4.595 1.00 1.51 C ATOM 374 CD2 PHE A 24 67.837 6.782 -2.924 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.754 9.502 -3.585 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.714 7.744 -1.915 1.00 2.09 C ATOM 377 CZ PHE A 24 67.673 9.103 -2.245 1.00 1.85 C ATOM 0 H PHE A 24 67.912 4.782 -7.324 1.00 0.71 H new ATOM 0 HA PHE A 24 66.043 5.280 -5.288 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.474 5.226 -4.944 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.734 6.496 -6.124 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.940 8.847 -5.629 1.00 1.51 H new ATOM 0 HD2 PHE A 24 67.869 5.733 -2.669 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.722 10.551 -3.839 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.651 7.437 -0.881 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.579 9.845 -1.466 1.00 1.85 H new ATOM 387 N ASP A 25 66.379 7.912 -7.223 1.00 0.81 N ATOM 388 CA ASP A 25 65.701 9.199 -7.551 1.00 0.97 C ATOM 389 C ASP A 25 64.282 8.936 -8.067 1.00 1.04 C ATOM 390 O ASP A 25 63.448 9.819 -8.094 1.00 1.23 O ATOM 391 CB ASP A 25 66.560 9.828 -8.648 1.00 1.18 C ATOM 392 CG ASP A 25 67.249 11.080 -8.103 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.791 11.006 -7.013 1.00 1.98 O ATOM 394 OD2 ASP A 25 67.222 12.091 -8.785 1.00 2.18 O ATOM 0 H ASP A 25 67.184 7.685 -7.807 1.00 0.81 H new ATOM 0 HA ASP A 25 65.606 9.849 -6.681 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.305 9.113 -8.996 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.940 10.086 -9.507 1.00 1.18 H new ATOM 399 N ILE A 26 64.005 7.730 -8.477 1.00 0.99 N ATOM 400 CA ILE A 26 62.646 7.412 -8.994 1.00 1.18 C ATOM 401 C ILE A 26 61.639 7.338 -7.842 1.00 1.09 C ATOM 402 O ILE A 26 60.513 7.776 -7.962 1.00 1.23 O ATOM 403 CB ILE A 26 62.794 6.047 -9.662 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.893 6.116 -10.725 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.472 5.657 -10.323 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.399 6.938 -11.916 1.00 1.61 C ATOM 0 H ILE A 26 64.662 6.950 -8.476 1.00 0.99 H new ATOM 0 HA ILE A 26 62.278 8.172 -9.684 1.00 1.18 H new ATOM 0 HB ILE A 26 63.059 5.302 -8.911 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.792 6.568 -10.305 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.163 5.111 -11.050 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.577 4.683 -10.800 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.688 5.608 -9.567 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.207 6.402 -11.074 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.181 6.988 -12.673 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.512 6.467 -12.340 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.151 7.946 -11.584 1.00 1.61 H new ATOM 418 N PHE A 27 62.035 6.788 -6.727 1.00 0.94 N ATOM 419 CA PHE A 27 61.096 6.689 -5.576 1.00 0.95 C ATOM 420 C PHE A 27 60.934 8.063 -4.919 1.00 0.79 C ATOM 421 O PHE A 27 59.861 8.428 -4.479 1.00 0.87 O ATOM 422 CB PHE A 27 61.748 5.693 -4.613 1.00 1.05 C ATOM 423 CG PHE A 27 62.332 4.538 -5.396 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.503 3.752 -6.207 1.00 1.67 C ATOM 425 CD2 PHE A 27 63.702 4.258 -5.318 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.044 2.687 -6.937 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.242 3.193 -6.048 1.00 2.24 C ATOM 428 CZ PHE A 27 63.414 2.407 -6.858 1.00 1.91 C ATOM 0 H PHE A 27 62.966 6.404 -6.564 1.00 0.94 H new ATOM 0 HA PHE A 27 60.100 6.361 -5.874 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.530 6.187 -4.037 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.011 5.326 -3.899 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.447 3.968 -6.269 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.342 4.864 -4.694 1.00 1.97 H new ATOM 0 HE1 PHE A 27 61.404 2.081 -7.562 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.298 2.977 -5.986 1.00 2.24 H new ATOM 0 HZ PHE A 27 63.831 1.585 -7.421 1.00 1.91 H new ATOM 438 N VAL A 28 61.988 8.832 -4.858 1.00 0.76 N ATOM 439 CA VAL A 28 61.888 10.184 -4.244 1.00 0.78 C ATOM 440 C VAL A 28 61.200 11.145 -5.216 1.00 0.97 C ATOM 441 O VAL A 28 60.791 12.229 -4.853 1.00 1.39 O ATOM 442 CB VAL A 28 63.335 10.610 -3.999 1.00 0.77 C ATOM 443 CG1 VAL A 28 64.090 9.482 -3.294 1.00 1.33 C ATOM 444 CG2 VAL A 28 64.011 10.913 -5.339 1.00 1.34 C ATOM 0 H VAL A 28 62.913 8.581 -5.207 1.00 0.76 H new ATOM 0 HA VAL A 28 61.303 10.186 -3.324 1.00 0.78 H new ATOM 0 HB VAL A 28 63.348 11.502 -3.373 1.00 0.77 H new ATOM 0 HG11 VAL A 28 65.122 9.788 -3.120 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.610 9.264 -2.340 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.077 8.589 -3.919 1.00 1.33 H new ATOM 0 HG21 VAL A 28 65.043 11.217 -5.165 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.996 10.020 -5.964 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.476 11.718 -5.843 1.00 1.34 H new ATOM 454 N LEU A 29 61.071 10.747 -6.454 1.00 1.11 N ATOM 455 CA LEU A 29 60.409 11.625 -7.461 1.00 1.39 C ATOM 456 C LEU A 29 59.060 12.114 -6.925 1.00 1.56 C ATOM 457 O LEU A 29 58.532 13.117 -7.365 1.00 1.98 O ATOM 458 CB LEU A 29 60.218 10.733 -8.689 1.00 1.45 C ATOM 459 CG LEU A 29 59.162 11.339 -9.613 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.665 11.305 -11.057 1.00 2.28 C ATOM 461 CD2 LEU A 29 57.872 10.525 -9.503 1.00 2.41 C ATOM 0 H LEU A 29 61.397 9.849 -6.811 1.00 1.11 H new ATOM 0 HA LEU A 29 60.995 12.514 -7.693 1.00 1.39 H new ATOM 0 HB2 LEU A 29 61.163 10.627 -9.222 1.00 1.45 H new ATOM 0 HB3 LEU A 29 59.912 9.734 -8.379 1.00 1.45 H new ATOM 0 HG LEU A 29 58.971 12.372 -9.322 1.00 1.71 H new ATOM 0 HD11 LEU A 29 58.911 11.737 -11.715 1.00 2.28 H new ATOM 0 HD12 LEU A 29 60.588 11.880 -11.135 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.855 10.273 -11.352 1.00 2.28 H new ATOM 0 HD21 LEU A 29 57.115 10.953 -10.160 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.067 9.493 -9.797 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.514 10.548 -8.474 1.00 2.41 H new ATOM 473 N GLY A 30 58.502 11.415 -5.975 1.00 1.92 N ATOM 474 CA GLY A 30 57.192 11.840 -5.406 1.00 2.16 C ATOM 475 C GLY A 30 57.407 12.388 -3.994 1.00 1.95 C ATOM 476 O GLY A 30 56.664 13.225 -3.522 1.00 2.01 O ATOM 0 H GLY A 30 58.897 10.567 -5.568 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.738 12.602 -6.039 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.503 10.996 -5.380 1.00 2.16 H new ATOM 480 N ALA A 31 58.421 11.923 -3.317 1.00 1.94 N ATOM 481 CA ALA A 31 58.685 12.419 -1.936 1.00 1.87 C ATOM 482 C ALA A 31 58.680 13.950 -1.918 1.00 2.03 C ATOM 483 O ALA A 31 58.653 14.591 -2.950 1.00 2.28 O ATOM 484 CB ALA A 31 60.071 11.879 -1.580 1.00 1.50 C ATOM 0 H ALA A 31 59.078 11.222 -3.660 1.00 1.94 H new ATOM 0 HA ALA A 31 57.927 12.091 -1.224 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.340 12.202 -0.574 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.059 10.790 -1.621 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.804 12.260 -2.291 1.00 1.50 H new ATOM 490 N GLU A 32 58.706 14.540 -0.755 1.00 2.22 N ATOM 491 CA GLU A 32 58.700 16.029 -0.677 1.00 2.52 C ATOM 492 C GLU A 32 60.125 16.556 -0.477 1.00 2.19 C ATOM 493 O GLU A 32 60.440 17.671 -0.841 1.00 2.44 O ATOM 494 CB GLU A 32 57.830 16.359 0.535 1.00 3.02 C ATOM 495 CG GLU A 32 58.564 15.963 1.816 1.00 3.65 C ATOM 496 CD GLU A 32 57.639 16.163 3.018 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.437 16.052 2.839 1.00 4.40 O ATOM 498 OE2 GLU A 32 58.147 16.425 4.096 1.00 4.34 O ATOM 0 H GLU A 32 58.731 14.057 0.143 1.00 2.22 H new ATOM 0 HA GLU A 32 58.318 16.488 -1.589 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.599 17.424 0.551 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.880 15.828 0.469 1.00 3.02 H new ATOM 0 HG2 GLU A 32 58.882 14.922 1.758 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.465 16.566 1.933 1.00 3.65 H new ATOM 505 N ASP A 33 60.987 15.763 0.098 1.00 1.88 N ATOM 506 CA ASP A 33 62.389 16.222 0.317 1.00 1.82 C ATOM 507 C ASP A 33 63.320 15.581 -0.715 1.00 1.49 C ATOM 508 O ASP A 33 64.260 16.192 -1.184 1.00 1.70 O ATOM 509 CB ASP A 33 62.743 15.753 1.732 1.00 2.02 C ATOM 510 CG ASP A 33 63.009 14.247 1.724 1.00 2.43 C ATOM 511 OD1 ASP A 33 64.141 13.866 1.476 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.076 13.499 1.966 1.00 2.98 O ATOM 0 H ASP A 33 60.782 14.819 0.425 1.00 1.88 H new ATOM 0 HA ASP A 33 62.494 17.302 0.210 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.623 16.286 2.093 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.927 15.984 2.417 1.00 2.02 H new ATOM 517 N GLY A 34 63.065 14.353 -1.072 1.00 1.25 N ATOM 518 CA GLY A 34 63.931 13.670 -2.072 1.00 1.06 C ATOM 519 C GLY A 34 64.434 12.349 -1.493 1.00 0.97 C ATOM 520 O GLY A 34 65.567 11.959 -1.697 1.00 1.19 O ATOM 0 H GLY A 34 62.292 13.792 -0.713 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.371 13.487 -2.989 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.774 14.309 -2.335 1.00 1.06 H new ATOM 524 N CYS A 35 63.599 11.655 -0.771 1.00 0.83 N ATOM 525 CA CYS A 35 64.027 10.357 -0.176 1.00 0.79 C ATOM 526 C CYS A 35 63.039 9.252 -0.559 1.00 0.72 C ATOM 527 O CYS A 35 61.930 9.517 -0.977 1.00 0.75 O ATOM 528 CB CYS A 35 64.012 10.590 1.334 1.00 0.83 C ATOM 529 SG CYS A 35 65.679 10.354 1.999 1.00 1.87 S ATOM 0 H CYS A 35 62.638 11.930 -0.567 1.00 0.83 H new ATOM 0 HA CYS A 35 65.009 10.043 -0.529 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.661 11.598 1.553 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.317 9.900 1.812 1.00 0.83 H new ATOM 0 HG CYS A 35 65.666 10.555 3.283 1.00 1.87 H new ATOM 535 N ILE A 36 63.429 8.016 -0.415 1.00 0.68 N ATOM 536 CA ILE A 36 62.504 6.899 -0.769 1.00 0.69 C ATOM 537 C ILE A 36 61.682 6.501 0.460 1.00 0.78 C ATOM 538 O ILE A 36 62.207 5.994 1.432 1.00 0.91 O ATOM 539 CB ILE A 36 63.407 5.745 -1.216 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.552 6.287 -2.076 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.589 4.751 -2.043 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.384 5.119 -2.607 1.00 0.76 C ATOM 0 H ILE A 36 64.345 7.730 -0.069 1.00 0.68 H new ATOM 0 HA ILE A 36 61.799 7.177 -1.553 1.00 0.69 H new ATOM 0 HB ILE A 36 63.816 5.248 -0.336 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.154 6.871 -2.906 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.179 6.956 -1.487 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.230 3.929 -2.362 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.772 4.360 -1.437 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.182 5.255 -2.920 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.200 5.502 -3.220 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.793 4.554 -1.770 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.752 4.467 -3.211 1.00 0.76 H new ATOM 554 N SER A 37 60.397 6.735 0.428 1.00 0.79 N ATOM 555 CA SER A 37 59.543 6.380 1.599 1.00 0.91 C ATOM 556 C SER A 37 59.307 4.868 1.654 1.00 0.85 C ATOM 557 O SER A 37 59.209 4.206 0.640 1.00 0.92 O ATOM 558 CB SER A 37 58.227 7.120 1.362 1.00 1.09 C ATOM 559 OG SER A 37 57.727 7.595 2.605 1.00 1.94 O ATOM 0 H SER A 37 59.902 7.156 -0.358 1.00 0.79 H new ATOM 0 HA SER A 37 60.007 6.658 2.545 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.383 7.953 0.677 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.501 6.455 0.895 1.00 1.09 H new ATOM 0 HG SER A 37 56.884 8.072 2.458 1.00 1.94 H new ATOM 565 N THR A 38 59.215 4.318 2.834 1.00 0.88 N ATOM 566 CA THR A 38 58.984 2.850 2.961 1.00 1.02 C ATOM 567 C THR A 38 57.628 2.471 2.359 1.00 1.13 C ATOM 568 O THR A 38 57.445 1.381 1.855 1.00 1.48 O ATOM 569 CB THR A 38 58.994 2.578 4.466 1.00 1.12 C ATOM 570 OG1 THR A 38 57.852 3.179 5.061 1.00 1.47 O ATOM 571 CG2 THR A 38 60.262 3.164 5.086 1.00 1.25 C ATOM 0 H THR A 38 59.290 4.822 3.717 1.00 0.88 H new ATOM 0 HA THR A 38 59.739 2.267 2.434 1.00 1.02 H new ATOM 0 HB THR A 38 58.973 1.502 4.640 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.777 2.887 5.993 1.00 1.47 H new ATOM 0 HG21 THR A 38 60.266 2.969 6.158 1.00 1.25 H new ATOM 0 HG22 THR A 38 61.137 2.702 4.629 1.00 1.25 H new ATOM 0 HG23 THR A 38 60.288 4.240 4.913 1.00 1.25 H new ATOM 579 N LYS A 39 56.678 3.362 2.412 1.00 1.09 N ATOM 580 CA LYS A 39 55.331 3.054 1.848 1.00 1.33 C ATOM 581 C LYS A 39 55.449 2.597 0.391 1.00 1.20 C ATOM 582 O LYS A 39 54.775 1.682 -0.038 1.00 1.45 O ATOM 583 CB LYS A 39 54.559 4.372 1.933 1.00 1.57 C ATOM 584 CG LYS A 39 53.753 4.410 3.232 1.00 2.27 C ATOM 585 CD LYS A 39 52.624 3.380 3.163 1.00 2.86 C ATOM 586 CE LYS A 39 51.517 3.771 4.146 1.00 3.52 C ATOM 587 NZ LYS A 39 52.092 3.507 5.494 1.00 4.37 N ATOM 0 H LYS A 39 56.774 4.291 2.821 1.00 1.09 H new ATOM 0 HA LYS A 39 54.834 2.249 2.390 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.251 5.214 1.897 1.00 1.57 H new ATOM 0 HB3 LYS A 39 53.892 4.471 1.076 1.00 1.57 H new ATOM 0 HG2 LYS A 39 54.402 4.197 4.081 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.341 5.407 3.388 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.225 3.329 2.150 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.006 2.388 3.405 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.240 4.819 4.033 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.614 3.183 3.979 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 51.330 3.503 6.202 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.568 2.583 5.493 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.780 4.251 5.730 1.00 4.37 H new ATOM 601 N GLU A 40 56.296 3.229 -0.374 1.00 0.96 N ATOM 602 CA GLU A 40 56.446 2.831 -1.804 1.00 0.95 C ATOM 603 C GLU A 40 57.558 1.789 -1.956 1.00 0.84 C ATOM 604 O GLU A 40 57.727 1.199 -3.005 1.00 0.95 O ATOM 605 CB GLU A 40 56.814 4.120 -2.536 1.00 1.08 C ATOM 606 CG GLU A 40 55.870 5.241 -2.096 1.00 1.33 C ATOM 607 CD GLU A 40 55.097 5.764 -3.310 1.00 1.85 C ATOM 608 OE1 GLU A 40 54.361 4.988 -3.897 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.255 6.930 -3.629 1.00 1.99 O ATOM 0 H GLU A 40 56.890 4.002 -0.073 1.00 0.96 H new ATOM 0 HA GLU A 40 55.537 2.380 -2.202 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.847 4.393 -2.318 1.00 1.08 H new ATOM 0 HB3 GLU A 40 56.744 3.972 -3.614 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.176 4.871 -1.341 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.438 6.050 -1.637 1.00 1.33 H new ATOM 616 N LEU A 41 58.315 1.556 -0.920 1.00 0.81 N ATOM 617 CA LEU A 41 59.413 0.550 -1.015 1.00 0.75 C ATOM 618 C LEU A 41 58.920 -0.702 -1.745 1.00 0.77 C ATOM 619 O LEU A 41 59.547 -1.180 -2.669 1.00 0.77 O ATOM 620 CB LEU A 41 59.779 0.220 0.432 1.00 0.82 C ATOM 621 CG LEU A 41 61.197 -0.352 0.481 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.235 -1.690 -0.260 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.163 0.628 -0.192 1.00 1.20 C ATOM 0 H LEU A 41 58.223 2.016 -0.014 1.00 0.81 H new ATOM 0 HA LEU A 41 60.270 0.926 -1.574 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.716 1.117 1.048 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.071 -0.500 0.843 1.00 0.82 H new ATOM 0 HG LEU A 41 61.492 -0.503 1.519 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.246 -2.097 -0.225 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.546 -2.388 0.215 1.00 1.10 H new ATOM 0 HD13 LEU A 41 60.941 -1.539 -1.299 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.174 0.223 -0.158 1.00 1.20 H new ATOM 0 HD22 LEU A 41 61.866 0.777 -1.230 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.137 1.583 0.333 1.00 1.20 H new ATOM 635 N GLY A 42 57.799 -1.235 -1.342 1.00 0.88 N ATOM 636 CA GLY A 42 57.274 -2.451 -2.025 1.00 1.02 C ATOM 637 C GLY A 42 57.344 -2.243 -3.537 1.00 0.99 C ATOM 638 O GLY A 42 57.992 -2.987 -4.246 1.00 1.11 O ATOM 0 H GLY A 42 57.227 -0.884 -0.574 1.00 0.88 H new ATOM 0 HA2 GLY A 42 57.858 -3.325 -1.738 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.245 -2.640 -1.718 1.00 1.02 H new ATOM 642 N LYS A 43 56.691 -1.229 -4.037 1.00 0.91 N ATOM 643 CA LYS A 43 56.735 -0.970 -5.504 1.00 1.00 C ATOM 644 C LYS A 43 58.176 -0.685 -5.931 1.00 0.84 C ATOM 645 O LYS A 43 58.598 -1.045 -7.012 1.00 0.89 O ATOM 646 CB LYS A 43 55.858 0.265 -5.715 1.00 1.12 C ATOM 647 CG LYS A 43 54.520 -0.154 -6.324 1.00 1.32 C ATOM 648 CD LYS A 43 54.110 0.857 -7.396 1.00 1.85 C ATOM 649 CE LYS A 43 52.957 1.716 -6.876 1.00 2.24 C ATOM 650 NZ LYS A 43 51.723 0.974 -7.254 1.00 2.80 N ATOM 0 H LYS A 43 56.131 -0.571 -3.495 1.00 0.91 H new ATOM 0 HA LYS A 43 56.384 -1.819 -6.091 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.693 0.773 -4.765 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.362 0.974 -6.372 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.602 -1.150 -6.760 1.00 1.32 H new ATOM 0 HG3 LYS A 43 53.756 -0.208 -5.548 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.959 1.489 -7.658 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.808 0.336 -8.305 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.021 1.851 -5.796 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.972 2.710 -7.323 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 50.888 1.502 -6.930 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.686 0.866 -8.288 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 51.733 0.034 -6.808 1.00 2.80 H new ATOM 664 N VAL A 44 58.934 -0.047 -5.082 1.00 0.75 N ATOM 665 CA VAL A 44 60.351 0.259 -5.425 1.00 0.68 C ATOM 666 C VAL A 44 61.128 -1.042 -5.641 1.00 0.68 C ATOM 667 O VAL A 44 61.891 -1.175 -6.576 1.00 0.76 O ATOM 668 CB VAL A 44 60.892 1.018 -4.213 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.401 1.215 -4.362 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.207 2.383 -4.120 1.00 1.70 C ATOM 0 H VAL A 44 58.632 0.276 -4.163 1.00 0.75 H new ATOM 0 HA VAL A 44 60.444 0.840 -6.342 1.00 0.68 H new ATOM 0 HB VAL A 44 60.690 0.445 -3.308 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.784 1.756 -3.497 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.890 0.243 -4.428 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.606 1.786 -5.267 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.592 2.925 -3.256 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.409 2.954 -5.026 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.131 2.244 -4.011 1.00 1.70 H new ATOM 680 N MET A 45 60.935 -2.004 -4.780 1.00 0.79 N ATOM 681 CA MET A 45 61.656 -3.300 -4.931 1.00 0.99 C ATOM 682 C MET A 45 61.005 -4.145 -6.030 1.00 1.03 C ATOM 683 O MET A 45 61.674 -4.791 -6.811 1.00 1.16 O ATOM 684 CB MET A 45 61.517 -3.990 -3.574 1.00 1.26 C ATOM 685 CG MET A 45 62.656 -3.545 -2.656 1.00 1.54 C ATOM 686 SD MET A 45 63.843 -4.897 -2.466 1.00 2.11 S ATOM 687 CE MET A 45 65.340 -3.932 -2.782 1.00 1.74 C ATOM 0 H MET A 45 60.308 -1.948 -3.977 1.00 0.79 H new ATOM 0 HA MET A 45 62.699 -3.160 -5.214 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.556 -3.742 -3.125 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.540 -5.072 -3.701 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.151 -2.668 -3.073 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.260 -3.255 -1.683 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.163 -4.332 -2.189 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.594 -3.990 -3.840 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.167 -2.891 -2.507 1.00 1.74 H new ATOM 697 N ARG A 46 59.702 -4.145 -6.091 1.00 1.05 N ATOM 698 CA ARG A 46 59.002 -4.951 -7.133 1.00 1.22 C ATOM 699 C ARG A 46 59.600 -4.680 -8.517 1.00 1.26 C ATOM 700 O ARG A 46 59.847 -5.590 -9.284 1.00 1.51 O ATOM 701 CB ARG A 46 57.546 -4.484 -7.080 1.00 1.28 C ATOM 702 CG ARG A 46 56.800 -5.253 -5.987 1.00 1.46 C ATOM 703 CD ARG A 46 55.653 -6.049 -6.614 1.00 1.98 C ATOM 704 NE ARG A 46 54.671 -5.022 -7.061 1.00 2.34 N ATOM 705 CZ ARG A 46 54.301 -4.972 -8.311 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.581 -5.935 -8.819 1.00 3.34 N ATOM 707 NH2 ARG A 46 54.653 -3.959 -9.056 1.00 3.26 N ATOM 0 H ARG A 46 59.091 -3.622 -5.464 1.00 1.05 H new ATOM 0 HA ARG A 46 59.098 -6.022 -6.955 1.00 1.22 H new ATOM 0 HB2 ARG A 46 57.504 -3.414 -6.879 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.066 -4.646 -8.045 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.484 -5.926 -5.470 1.00 1.46 H new ATOM 0 HG3 ARG A 46 56.411 -4.560 -5.241 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.003 -6.652 -7.452 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.207 -6.734 -5.893 1.00 1.98 H new ATOM 0 HE ARG A 46 54.288 -4.357 -6.389 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.307 -6.728 -8.238 1.00 3.34 H new ATOM 0 HH12 ARG A 46 53.292 -5.895 -9.796 1.00 3.34 H new ATOM 0 HH21 ARG A 46 55.217 -3.207 -8.661 1.00 3.26 H new ATOM 0 HH22 ARG A 46 54.364 -3.920 -10.033 1.00 3.26 H new ATOM 721 N MET A 47 59.826 -3.438 -8.847 1.00 1.11 N ATOM 722 CA MET A 47 60.398 -3.116 -10.187 1.00 1.26 C ATOM 723 C MET A 47 61.924 -3.251 -10.174 1.00 1.19 C ATOM 724 O MET A 47 62.536 -3.568 -11.174 1.00 1.31 O ATOM 725 CB MET A 47 59.990 -1.667 -10.456 1.00 1.28 C ATOM 726 CG MET A 47 60.767 -0.735 -9.522 1.00 1.46 C ATOM 727 SD MET A 47 60.387 0.987 -9.934 1.00 1.99 S ATOM 728 CE MET A 47 62.094 1.584 -10.006 1.00 2.19 C ATOM 0 H MET A 47 59.640 -2.633 -8.249 1.00 1.11 H new ATOM 0 HA MET A 47 60.033 -3.795 -10.958 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.192 -1.408 -11.495 1.00 1.28 H new ATOM 0 HB3 MET A 47 58.918 -1.545 -10.300 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.502 -0.939 -8.485 1.00 1.46 H new ATOM 0 HG3 MET A 47 61.838 -0.916 -9.619 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.113 2.655 -9.806 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.693 1.065 -9.258 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.505 1.392 -10.997 1.00 2.19 H new ATOM 738 N LEU A 48 62.547 -3.007 -9.053 1.00 1.09 N ATOM 739 CA LEU A 48 64.033 -3.117 -8.989 1.00 1.18 C ATOM 740 C LEU A 48 64.478 -4.550 -9.296 1.00 1.51 C ATOM 741 O LEU A 48 65.572 -4.781 -9.771 1.00 1.89 O ATOM 742 CB LEU A 48 64.401 -2.737 -7.554 1.00 1.18 C ATOM 743 CG LEU A 48 65.133 -1.395 -7.557 1.00 1.35 C ATOM 744 CD1 LEU A 48 64.739 -0.595 -6.315 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.643 -1.638 -7.547 1.00 1.70 C ATOM 0 H LEU A 48 62.093 -2.737 -8.181 1.00 1.09 H new ATOM 0 HA LEU A 48 64.522 -2.472 -9.719 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.502 -2.672 -6.941 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.033 -3.508 -7.112 1.00 1.18 H new ATOM 0 HG LEU A 48 64.860 -0.835 -8.452 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.261 0.362 -6.318 1.00 2.05 H new ATOM 0 HD12 LEU A 48 63.663 -0.421 -6.320 1.00 2.05 H new ATOM 0 HD13 LEU A 48 65.012 -1.155 -5.420 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.165 -0.681 -7.549 1.00 1.70 H new ATOM 0 HD22 LEU A 48 66.915 -2.198 -6.653 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.926 -2.208 -8.432 1.00 1.70 H new ATOM 757 N GLY A 49 63.640 -5.514 -9.028 1.00 1.56 N ATOM 758 CA GLY A 49 64.021 -6.928 -9.307 1.00 1.97 C ATOM 759 C GLY A 49 64.135 -7.699 -7.990 1.00 1.69 C ATOM 760 O GLY A 49 64.856 -8.671 -7.890 1.00 1.87 O ATOM 0 H GLY A 49 62.710 -5.384 -8.629 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.276 -7.396 -9.950 1.00 1.97 H new ATOM 0 HA3 GLY A 49 64.970 -6.961 -9.842 1.00 1.97 H new ATOM 764 N GLN A 50 63.429 -7.273 -6.978 1.00 1.38 N ATOM 765 CA GLN A 50 63.498 -7.983 -5.669 1.00 1.26 C ATOM 766 C GLN A 50 62.118 -8.524 -5.286 1.00 1.19 C ATOM 767 O GLN A 50 61.163 -8.393 -6.025 1.00 1.25 O ATOM 768 CB GLN A 50 63.955 -6.923 -4.667 1.00 1.39 C ATOM 769 CG GLN A 50 65.435 -6.610 -4.891 1.00 1.69 C ATOM 770 CD GLN A 50 66.210 -6.848 -3.592 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.735 -7.528 -2.704 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.390 -6.313 -3.444 1.00 2.76 N ATOM 0 H GLN A 50 62.808 -6.464 -7.001 1.00 1.38 H new ATOM 0 HA GLN A 50 64.176 -8.836 -5.698 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.360 -6.017 -4.783 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.798 -7.279 -3.649 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.835 -7.240 -5.686 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.554 -5.576 -5.214 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.788 -5.742 -4.190 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.915 -6.465 -2.583 1.00 2.76 H new ATOM 781 N ASN A 51 62.006 -9.129 -4.136 1.00 1.22 N ATOM 782 CA ASN A 51 60.688 -9.677 -3.707 1.00 1.29 C ATOM 783 C ASN A 51 60.555 -9.600 -2.184 1.00 1.25 C ATOM 784 O ASN A 51 60.349 -10.601 -1.526 1.00 1.41 O ATOM 785 CB ASN A 51 60.693 -11.134 -4.174 1.00 1.54 C ATOM 786 CG ASN A 51 60.682 -11.181 -5.702 1.00 1.88 C ATOM 787 OD1 ASN A 51 59.925 -10.474 -6.339 1.00 2.25 O ATOM 788 ND2 ASN A 51 61.499 -11.989 -6.323 1.00 2.57 N ATOM 0 H ASN A 51 62.770 -9.268 -3.475 1.00 1.22 H new ATOM 0 HA ASN A 51 59.851 -9.119 -4.127 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.575 -11.647 -3.790 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.823 -11.657 -3.777 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.502 -12.027 -7.342 1.00 2.57 H new ATOM 0 HD22 ASN A 51 62.134 -12.582 -5.789 1.00 2.57 H new ATOM 795 N PRO A 52 60.679 -8.404 -1.675 1.00 1.15 N ATOM 796 CA PRO A 52 60.574 -8.181 -0.212 1.00 1.20 C ATOM 797 C PRO A 52 59.122 -8.326 0.252 1.00 1.33 C ATOM 798 O PRO A 52 58.195 -7.996 -0.462 1.00 1.45 O ATOM 799 CB PRO A 52 61.058 -6.745 -0.034 1.00 1.19 C ATOM 800 CG PRO A 52 60.812 -6.087 -1.353 1.00 1.20 C ATOM 801 CD PRO A 52 60.925 -7.157 -2.408 1.00 1.14 C ATOM 0 HA PRO A 52 61.151 -8.898 0.372 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.514 -6.242 0.766 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.115 -6.715 0.231 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.824 -5.626 -1.376 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.538 -5.294 -1.529 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.195 -7.011 -3.204 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.910 -7.156 -2.874 1.00 1.14 H new ATOM 809 N THR A 53 58.918 -8.813 1.446 1.00 1.39 N ATOM 810 CA THR A 53 57.527 -8.975 1.958 1.00 1.58 C ATOM 811 C THR A 53 57.015 -7.645 2.518 1.00 1.47 C ATOM 812 O THR A 53 57.765 -6.698 2.651 1.00 1.27 O ATOM 813 CB THR A 53 57.633 -10.020 3.069 1.00 1.77 C ATOM 814 OG1 THR A 53 58.952 -10.012 3.599 1.00 1.69 O ATOM 815 CG2 THR A 53 57.318 -11.404 2.503 1.00 1.97 C ATOM 0 H THR A 53 59.654 -9.106 2.089 1.00 1.39 H new ATOM 0 HA THR A 53 56.831 -9.281 1.177 1.00 1.58 H new ATOM 0 HB THR A 53 56.921 -9.784 3.860 1.00 1.77 H new ATOM 0 HG1 THR A 53 59.492 -10.691 3.144 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.394 -12.148 3.296 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.307 -11.409 2.097 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.028 -11.644 1.712 1.00 1.97 H new ATOM 823 N PRO A 54 55.747 -7.620 2.826 1.00 1.64 N ATOM 824 CA PRO A 54 55.123 -6.392 3.378 1.00 1.63 C ATOM 825 C PRO A 54 55.578 -6.157 4.822 1.00 1.55 C ATOM 826 O PRO A 54 55.687 -5.035 5.273 1.00 1.47 O ATOM 827 CB PRO A 54 53.628 -6.696 3.320 1.00 1.92 C ATOM 828 CG PRO A 54 53.534 -8.188 3.343 1.00 2.08 C ATOM 829 CD PRO A 54 54.786 -8.720 2.693 1.00 1.93 C ATOM 0 HA PRO A 54 55.393 -5.490 2.828 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.103 -6.255 4.167 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.177 -6.286 2.416 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.446 -8.553 4.366 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.648 -8.527 2.807 1.00 2.08 H new ATOM 0 HD2 PRO A 54 55.141 -9.623 3.189 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.615 -8.977 1.648 1.00 1.93 H new ATOM 837 N GLU A 55 55.842 -7.209 5.550 1.00 1.61 N ATOM 838 CA GLU A 55 56.288 -7.045 6.964 1.00 1.58 C ATOM 839 C GLU A 55 57.797 -6.785 7.023 1.00 1.42 C ATOM 840 O GLU A 55 58.310 -6.272 7.996 1.00 1.36 O ATOM 841 CB GLU A 55 55.954 -8.376 7.638 1.00 1.74 C ATOM 842 CG GLU A 55 54.993 -8.134 8.804 1.00 2.16 C ATOM 843 CD GLU A 55 53.566 -8.477 8.371 1.00 2.56 C ATOM 844 OE1 GLU A 55 53.391 -8.854 7.224 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.673 -8.357 9.193 1.00 3.10 O ATOM 0 H GLU A 55 55.768 -8.174 5.227 1.00 1.61 H new ATOM 0 HA GLU A 55 55.801 -6.201 7.452 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.502 -9.057 6.917 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.866 -8.852 7.998 1.00 1.74 H new ATOM 0 HG2 GLU A 55 55.281 -8.745 9.659 1.00 2.16 H new ATOM 0 HG3 GLU A 55 55.047 -7.093 9.123 1.00 2.16 H new ATOM 852 N GLU A 56 58.510 -7.143 5.991 1.00 1.38 N ATOM 853 CA GLU A 56 59.986 -6.924 5.994 1.00 1.26 C ATOM 854 C GLU A 56 60.320 -5.487 5.579 1.00 1.14 C ATOM 855 O GLU A 56 61.260 -4.895 6.069 1.00 1.07 O ATOM 856 CB GLU A 56 60.535 -7.919 4.971 1.00 1.32 C ATOM 857 CG GLU A 56 60.940 -9.212 5.683 1.00 2.10 C ATOM 858 CD GLU A 56 62.465 -9.282 5.786 1.00 2.79 C ATOM 859 OE1 GLU A 56 63.120 -8.955 4.810 1.00 3.40 O ATOM 860 OE2 GLU A 56 62.951 -9.663 6.838 1.00 3.18 O ATOM 0 H GLU A 56 58.136 -7.577 5.147 1.00 1.38 H new ATOM 0 HA GLU A 56 60.419 -7.071 6.983 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.781 -8.130 4.212 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.395 -7.490 4.456 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.496 -9.246 6.678 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.562 -10.075 5.135 1.00 2.10 H new ATOM 867 N LEU A 57 59.562 -4.923 4.678 1.00 1.17 N ATOM 868 CA LEU A 57 59.847 -3.528 4.236 1.00 1.13 C ATOM 869 C LEU A 57 60.109 -2.630 5.450 1.00 1.06 C ATOM 870 O LEU A 57 61.240 -2.393 5.824 1.00 1.02 O ATOM 871 CB LEU A 57 58.587 -3.078 3.497 1.00 1.24 C ATOM 872 CG LEU A 57 58.898 -2.926 2.008 1.00 1.41 C ATOM 873 CD1 LEU A 57 59.417 -4.254 1.457 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.624 -2.527 1.260 1.00 1.87 C ATOM 0 H LEU A 57 58.760 -5.366 4.230 1.00 1.17 H new ATOM 0 HA LEU A 57 60.732 -3.470 3.602 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.789 -3.806 3.640 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.232 -2.131 3.904 1.00 1.24 H new ATOM 0 HG LEU A 57 59.657 -2.155 1.872 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.639 -4.146 0.395 1.00 1.93 H new ATOM 0 HD12 LEU A 57 60.324 -4.539 1.990 1.00 1.93 H new ATOM 0 HD13 LEU A 57 58.659 -5.025 1.592 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.844 -2.418 0.198 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.866 -3.298 1.396 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.253 -1.580 1.652 1.00 1.87 H new ATOM 886 N GLN A 58 59.073 -2.130 6.065 1.00 1.09 N ATOM 887 CA GLN A 58 59.267 -1.248 7.252 1.00 1.08 C ATOM 888 C GLN A 58 60.173 -1.935 8.277 1.00 1.04 C ATOM 889 O GLN A 58 61.109 -1.350 8.783 1.00 1.05 O ATOM 890 CB GLN A 58 57.867 -1.042 7.830 1.00 1.15 C ATOM 891 CG GLN A 58 57.929 -0.022 8.968 1.00 1.39 C ATOM 892 CD GLN A 58 58.568 1.272 8.458 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.885 2.150 7.970 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.861 1.426 8.548 1.00 1.88 N ATOM 0 H GLN A 58 58.102 -2.293 5.798 1.00 1.09 H new ATOM 0 HA GLN A 58 59.741 -0.302 6.989 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.188 -0.693 7.052 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.471 -1.989 8.197 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.926 0.179 9.346 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.508 -0.423 9.799 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.435 0.689 8.958 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.297 2.283 8.209 1.00 1.88 H new ATOM 903 N GLU A 59 59.902 -3.173 8.585 1.00 1.07 N ATOM 904 CA GLU A 59 60.749 -3.897 9.577 1.00 1.09 C ATOM 905 C GLU A 59 62.233 -3.676 9.271 1.00 1.07 C ATOM 906 O GLU A 59 62.933 -3.003 10.001 1.00 1.08 O ATOM 907 CB GLU A 59 60.379 -5.371 9.407 1.00 1.17 C ATOM 908 CG GLU A 59 61.413 -6.243 10.120 1.00 1.28 C ATOM 909 CD GLU A 59 61.159 -7.714 9.784 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.001 -8.088 9.693 1.00 2.18 O ATOM 911 OE2 GLU A 59 62.125 -8.440 9.624 1.00 2.48 O ATOM 0 H GLU A 59 59.132 -3.715 8.194 1.00 1.07 H new ATOM 0 HA GLU A 59 60.583 -3.548 10.596 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.386 -5.557 9.817 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.340 -5.627 8.348 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.419 -5.957 9.813 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.353 -6.089 11.197 1.00 1.28 H new ATOM 918 N MET A 60 62.716 -4.234 8.196 1.00 1.08 N ATOM 919 CA MET A 60 64.156 -4.055 7.844 1.00 1.09 C ATOM 920 C MET A 60 64.524 -2.570 7.873 1.00 1.10 C ATOM 921 O MET A 60 65.507 -2.176 8.469 1.00 1.47 O ATOM 922 CB MET A 60 64.290 -4.615 6.428 1.00 1.09 C ATOM 923 CG MET A 60 64.598 -6.111 6.498 1.00 1.42 C ATOM 924 SD MET A 60 66.222 -6.361 7.259 1.00 1.89 S ATOM 925 CE MET A 60 66.979 -7.262 5.884 1.00 1.71 C ATOM 0 H MET A 60 62.178 -4.806 7.545 1.00 1.08 H new ATOM 0 HA MET A 60 64.820 -4.560 8.545 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.368 -4.448 5.871 1.00 1.09 H new ATOM 0 HB3 MET A 60 65.084 -4.094 5.893 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.831 -6.624 7.078 1.00 1.42 H new ATOM 0 HG3 MET A 60 64.584 -6.543 5.497 1.00 1.42 H new ATOM 0 HE1 MET A 60 68.006 -7.522 6.141 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.412 -8.172 5.690 1.00 1.71 H new ATOM 0 HE3 MET A 60 66.976 -6.635 4.992 1.00 1.71 H new ATOM 935 N ILE A 61 63.743 -1.741 7.235 1.00 0.91 N ATOM 936 CA ILE A 61 64.050 -0.282 7.230 1.00 0.95 C ATOM 937 C ILE A 61 64.118 0.244 8.665 1.00 0.94 C ATOM 938 O ILE A 61 65.141 0.721 9.115 1.00 1.06 O ATOM 939 CB ILE A 61 62.888 0.365 6.475 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.834 -0.188 5.049 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.092 1.880 6.424 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.466 0.117 4.435 1.00 1.56 C ATOM 0 H ILE A 61 62.906 -2.011 6.717 1.00 0.91 H new ATOM 0 HA ILE A 61 65.010 -0.061 6.763 1.00 0.95 H new ATOM 0 HB ILE A 61 61.953 0.140 6.989 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.624 0.258 4.444 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.009 -1.264 5.058 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.264 2.341 5.886 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.131 2.276 7.439 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.027 2.104 5.911 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.427 -0.277 3.419 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.685 -0.350 5.035 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.310 1.195 4.412 1.00 1.56 H new ATOM 954 N ASP A 62 63.036 0.155 9.390 1.00 1.09 N ATOM 955 CA ASP A 62 63.040 0.644 10.799 1.00 1.09 C ATOM 956 C ASP A 62 64.198 0.007 11.572 1.00 1.11 C ATOM 957 O ASP A 62 64.642 0.520 12.581 1.00 1.24 O ATOM 958 CB ASP A 62 61.694 0.197 11.374 1.00 1.22 C ATOM 959 CG ASP A 62 61.746 0.239 12.904 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.956 1.314 13.440 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.574 -0.804 13.510 1.00 1.87 O ATOM 0 H ASP A 62 62.150 -0.235 9.068 1.00 1.09 H new ATOM 0 HA ASP A 62 63.171 1.724 10.866 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.898 0.847 11.010 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.461 -0.813 11.036 1.00 1.22 H new ATOM 966 N GLU A 63 64.692 -1.107 11.104 1.00 1.18 N ATOM 967 CA GLU A 63 65.820 -1.781 11.809 1.00 1.31 C ATOM 968 C GLU A 63 67.154 -1.152 11.397 1.00 1.18 C ATOM 969 O GLU A 63 68.051 -0.995 12.202 1.00 1.41 O ATOM 970 CB GLU A 63 65.754 -3.239 11.358 1.00 1.50 C ATOM 971 CG GLU A 63 65.071 -4.077 12.441 1.00 1.93 C ATOM 972 CD GLU A 63 64.237 -5.177 11.785 1.00 1.91 C ATOM 973 OE1 GLU A 63 64.678 -5.706 10.778 1.00 2.33 O ATOM 974 OE2 GLU A 63 63.170 -5.471 12.299 1.00 2.24 O ATOM 0 H GLU A 63 64.363 -1.580 10.263 1.00 1.18 H new ATOM 0 HA GLU A 63 65.745 -1.685 12.892 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.202 -3.316 10.421 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.758 -3.618 11.169 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.819 -4.517 13.100 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.435 -3.443 13.059 1.00 1.93 H new ATOM 981 N VAL A 64 67.293 -0.795 10.150 1.00 0.93 N ATOM 982 CA VAL A 64 68.570 -0.179 9.691 1.00 0.92 C ATOM 983 C VAL A 64 68.530 1.336 9.901 1.00 0.95 C ATOM 984 O VAL A 64 69.545 2.004 9.868 1.00 1.37 O ATOM 985 CB VAL A 64 68.656 -0.512 8.202 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.636 0.324 7.429 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.064 -0.198 7.691 1.00 1.51 C ATOM 0 H VAL A 64 66.579 -0.903 9.430 1.00 0.93 H new ATOM 0 HA VAL A 64 69.432 -0.553 10.243 1.00 0.92 H new ATOM 0 HB VAL A 64 68.442 -1.571 8.055 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.699 0.085 6.367 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.633 0.101 7.792 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.848 1.383 7.576 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.127 -0.435 6.629 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.277 0.860 7.840 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.792 -0.796 8.240 1.00 1.51 H new ATOM 997 N ASP A 65 67.366 1.884 10.121 1.00 0.96 N ATOM 998 CA ASP A 65 67.267 3.356 10.335 1.00 1.02 C ATOM 999 C ASP A 65 67.975 3.744 11.635 1.00 1.06 C ATOM 1000 O ASP A 65 67.711 3.193 12.685 1.00 1.22 O ATOM 1001 CB ASP A 65 65.767 3.644 10.431 1.00 1.24 C ATOM 1002 CG ASP A 65 65.527 5.148 10.304 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.492 5.868 10.103 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.382 5.556 10.410 1.00 1.96 O ATOM 0 H ASP A 65 66.481 1.378 10.162 1.00 0.96 H new ATOM 0 HA ASP A 65 67.737 3.925 9.533 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.233 3.112 9.644 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.377 3.282 11.382 1.00 1.24 H new ATOM 1009 N GLU A 66 68.876 4.686 11.571 1.00 1.15 N ATOM 1010 CA GLU A 66 69.603 5.105 12.803 1.00 1.37 C ATOM 1011 C GLU A 66 69.239 6.546 13.168 1.00 1.34 C ATOM 1012 O GLU A 66 69.236 6.921 14.325 1.00 1.62 O ATOM 1013 CB GLU A 66 71.084 5.002 12.440 1.00 1.74 C ATOM 1014 CG GLU A 66 71.658 3.702 13.004 1.00 1.95 C ATOM 1015 CD GLU A 66 72.463 2.985 11.920 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.432 3.560 11.450 1.00 3.39 O ATOM 1017 OE2 GLU A 66 72.099 1.872 11.577 1.00 3.12 O ATOM 0 H GLU A 66 69.140 5.183 10.720 1.00 1.15 H new ATOM 0 HA GLU A 66 69.349 4.487 13.664 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.207 5.026 11.357 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.628 5.857 12.842 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.295 3.916 13.863 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.852 3.059 13.357 1.00 1.95 H new ATOM 1024 N ASP A 67 68.930 7.356 12.193 1.00 1.42 N ATOM 1025 CA ASP A 67 68.564 8.771 12.489 1.00 1.67 C ATOM 1026 C ASP A 67 67.099 8.855 12.929 1.00 1.70 C ATOM 1027 O ASP A 67 66.548 9.926 13.084 1.00 2.12 O ATOM 1028 CB ASP A 67 68.774 9.520 11.171 1.00 2.50 C ATOM 1029 CG ASP A 67 67.793 8.996 10.121 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.004 8.128 10.457 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.849 9.469 8.998 1.00 3.83 O ATOM 0 H ASP A 67 68.915 7.100 11.206 1.00 1.42 H new ATOM 0 HA ASP A 67 69.163 9.194 13.296 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.625 10.589 11.321 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.799 9.387 10.825 1.00 2.50 H new ATOM 1036 N GLY A 68 66.468 7.731 13.134 1.00 1.77 N ATOM 1037 CA GLY A 68 65.041 7.744 13.564 1.00 2.43 C ATOM 1038 C GLY A 68 64.248 8.705 12.678 1.00 2.01 C ATOM 1039 O GLY A 68 63.496 9.530 13.157 1.00 2.65 O ATOM 0 H GLY A 68 66.879 6.804 13.022 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.621 6.740 13.496 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.968 8.051 14.607 1.00 2.43 H new ATOM 1043 N SER A 69 64.411 8.608 11.387 1.00 1.59 N ATOM 1044 CA SER A 69 63.666 9.517 10.470 1.00 1.99 C ATOM 1045 C SER A 69 62.430 8.810 9.907 1.00 1.42 C ATOM 1046 O SER A 69 61.337 9.339 9.929 1.00 1.97 O ATOM 1047 CB SER A 69 64.653 9.844 9.351 1.00 2.89 C ATOM 1048 OG SER A 69 64.580 8.837 8.351 1.00 3.53 O ATOM 0 H SER A 69 65.028 7.938 10.927 1.00 1.59 H new ATOM 0 HA SER A 69 63.312 10.414 10.978 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.422 10.818 8.920 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.666 9.904 9.750 1.00 2.89 H new ATOM 0 HG SER A 69 65.112 9.108 7.574 1.00 3.53 H new ATOM 1054 N GLY A 70 62.595 7.617 9.402 1.00 1.23 N ATOM 1055 CA GLY A 70 61.429 6.880 8.839 1.00 1.51 C ATOM 1056 C GLY A 70 61.627 6.678 7.335 1.00 1.28 C ATOM 1057 O GLY A 70 61.222 5.679 6.775 1.00 1.42 O ATOM 0 H GLY A 70 63.486 7.122 9.355 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.322 5.915 9.335 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.510 7.437 9.024 1.00 1.51 H new ATOM 1061 N THR A 71 62.249 7.619 6.677 1.00 1.12 N ATOM 1062 CA THR A 71 62.473 7.475 5.209 1.00 0.98 C ATOM 1063 C THR A 71 63.808 6.775 4.946 1.00 0.88 C ATOM 1064 O THR A 71 64.701 6.790 5.770 1.00 0.92 O ATOM 1065 CB THR A 71 62.502 8.906 4.668 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.553 9.628 5.296 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.166 9.589 4.958 1.00 1.34 C ATOM 0 H THR A 71 62.611 8.478 7.090 1.00 1.12 H new ATOM 0 HA THR A 71 61.699 6.875 4.730 1.00 0.98 H new ATOM 0 HB THR A 71 62.670 8.885 3.591 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.573 10.544 4.949 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.187 10.608 4.572 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.362 9.035 4.474 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.995 9.612 6.034 1.00 1.34 H new ATOM 1075 N VAL A 72 63.950 6.159 3.805 1.00 0.83 N ATOM 1076 CA VAL A 72 65.227 5.454 3.493 1.00 0.76 C ATOM 1077 C VAL A 72 66.116 6.340 2.616 1.00 0.68 C ATOM 1078 O VAL A 72 65.877 6.499 1.434 1.00 0.72 O ATOM 1079 CB VAL A 72 64.816 4.189 2.735 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.958 3.175 2.779 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.572 3.577 3.388 1.00 1.02 C ATOM 0 H VAL A 72 63.239 6.113 3.076 1.00 0.83 H new ATOM 0 HA VAL A 72 65.796 5.218 4.392 1.00 0.76 H new ATOM 0 HB VAL A 72 64.593 4.447 1.700 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.666 2.274 2.239 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.845 3.605 2.313 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.179 2.921 3.816 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.282 2.677 2.846 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.794 3.321 4.424 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.754 4.297 3.359 1.00 1.02 H new ATOM 1091 N ASP A 73 67.139 6.917 3.183 1.00 0.72 N ATOM 1092 CA ASP A 73 68.042 7.791 2.380 1.00 0.76 C ATOM 1093 C ASP A 73 69.218 6.978 1.835 1.00 0.83 C ATOM 1094 O ASP A 73 69.463 5.865 2.256 1.00 1.49 O ATOM 1095 CB ASP A 73 68.535 8.856 3.358 1.00 0.98 C ATOM 1096 CG ASP A 73 69.517 9.788 2.646 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.083 10.512 1.765 1.00 1.99 O ATOM 1098 OD2 ASP A 73 70.687 9.760 2.992 1.00 1.89 O ATOM 0 H ASP A 73 67.389 6.822 4.167 1.00 0.72 H new ATOM 0 HA ASP A 73 67.535 8.230 1.521 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.691 9.427 3.746 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.020 8.384 4.212 1.00 0.98 H new ATOM 1103 N PHE A 74 69.950 7.525 0.903 1.00 0.67 N ATOM 1104 CA PHE A 74 71.109 6.781 0.335 1.00 0.64 C ATOM 1105 C PHE A 74 71.904 6.108 1.458 1.00 0.73 C ATOM 1106 O PHE A 74 72.484 5.057 1.276 1.00 0.87 O ATOM 1107 CB PHE A 74 71.960 7.842 -0.363 1.00 0.79 C ATOM 1108 CG PHE A 74 72.637 7.231 -1.565 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.998 7.246 -2.812 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.904 6.649 -1.436 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.625 6.679 -3.927 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.531 6.082 -2.551 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.893 6.097 -3.797 1.00 1.20 C ATOM 0 H PHE A 74 69.795 8.454 0.511 1.00 0.67 H new ATOM 0 HA PHE A 74 70.798 5.994 -0.352 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.335 8.680 -0.671 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.706 8.237 0.327 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.021 7.695 -2.913 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.398 6.638 -0.475 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.132 6.690 -4.888 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.508 5.632 -2.450 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.378 5.660 -4.658 1.00 1.20 H new ATOM 1123 N ASP A 75 71.932 6.706 2.617 1.00 0.94 N ATOM 1124 CA ASP A 75 72.688 6.099 3.750 1.00 1.11 C ATOM 1125 C ASP A 75 72.002 4.807 4.205 1.00 0.90 C ATOM 1126 O ASP A 75 72.533 3.724 4.051 1.00 0.94 O ATOM 1127 CB ASP A 75 72.650 7.149 4.860 1.00 1.45 C ATOM 1128 CG ASP A 75 74.076 7.587 5.196 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.863 6.736 5.579 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.360 8.767 5.064 1.00 2.78 O ATOM 0 H ASP A 75 71.465 7.588 2.829 1.00 0.94 H new ATOM 0 HA ASP A 75 73.710 5.838 3.475 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.059 8.008 4.542 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.166 6.739 5.746 1.00 1.45 H new ATOM 1135 N GLU A 76 70.827 4.911 4.761 1.00 0.81 N ATOM 1136 CA GLU A 76 70.110 3.687 5.221 1.00 0.76 C ATOM 1137 C GLU A 76 69.632 2.874 4.013 1.00 0.62 C ATOM 1138 O GLU A 76 69.522 1.665 4.072 1.00 0.61 O ATOM 1139 CB GLU A 76 68.917 4.202 6.026 1.00 0.93 C ATOM 1140 CG GLU A 76 69.415 5.063 7.190 1.00 1.09 C ATOM 1141 CD GLU A 76 68.259 5.903 7.735 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.130 5.643 7.351 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.521 6.793 8.527 1.00 1.93 O ATOM 0 H GLU A 76 70.332 5.789 4.917 1.00 0.81 H new ATOM 0 HA GLU A 76 70.748 3.033 5.816 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.258 4.787 5.384 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.332 3.364 6.405 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.820 4.428 7.978 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.224 5.712 6.856 1.00 1.09 H new ATOM 1150 N PHE A 77 69.349 3.529 2.920 1.00 0.59 N ATOM 1151 CA PHE A 77 68.881 2.793 1.709 1.00 0.57 C ATOM 1152 C PHE A 77 69.929 1.765 1.278 1.00 0.59 C ATOM 1153 O PHE A 77 69.606 0.648 0.925 1.00 0.71 O ATOM 1154 CB PHE A 77 68.708 3.869 0.636 1.00 0.62 C ATOM 1155 CG PHE A 77 68.381 3.219 -0.687 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.190 2.497 -0.838 1.00 1.42 C ATOM 1157 CD2 PHE A 77 69.268 3.340 -1.763 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.888 1.896 -2.066 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.965 2.739 -2.991 1.00 1.76 C ATOM 1160 CZ PHE A 77 67.775 2.017 -3.143 1.00 1.37 C ATOM 0 H PHE A 77 69.421 4.541 2.812 1.00 0.59 H new ATOM 0 HA PHE A 77 67.956 2.245 1.888 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.912 4.556 0.921 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.621 4.458 0.547 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.505 2.404 -0.008 1.00 1.42 H new ATOM 0 HD2 PHE A 77 70.186 3.897 -1.646 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.970 1.339 -2.183 1.00 1.60 H new ATOM 0 HE2 PHE A 77 69.649 2.832 -3.821 1.00 1.76 H new ATOM 0 HZ PHE A 77 67.541 1.554 -4.090 1.00 1.37 H new ATOM 1170 N LEU A 78 71.182 2.130 1.309 1.00 0.57 N ATOM 1171 CA LEU A 78 72.246 1.169 0.905 1.00 0.62 C ATOM 1172 C LEU A 78 72.400 0.080 1.971 1.00 0.61 C ATOM 1173 O LEU A 78 72.434 -1.096 1.670 1.00 0.68 O ATOM 1174 CB LEU A 78 73.523 2.006 0.806 1.00 0.66 C ATOM 1175 CG LEU A 78 73.619 2.630 -0.588 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.871 3.507 -0.669 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.707 1.521 -1.639 1.00 1.34 C ATOM 0 H LEU A 78 71.514 3.051 1.596 1.00 0.57 H new ATOM 0 HA LEU A 78 72.016 0.668 -0.035 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.518 2.787 1.566 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.395 1.381 0.997 1.00 0.66 H new ATOM 0 HG LEU A 78 72.734 3.239 -0.774 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.940 3.952 -1.662 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.811 4.297 0.079 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.755 2.897 -0.482 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.775 1.965 -2.632 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.592 0.912 -1.452 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.817 0.895 -1.582 1.00 1.34 H new ATOM 1189 N VAL A 79 72.493 0.467 3.214 1.00 0.64 N ATOM 1190 CA VAL A 79 72.644 -0.541 4.304 1.00 0.68 C ATOM 1191 C VAL A 79 71.521 -1.579 4.233 1.00 0.78 C ATOM 1192 O VAL A 79 71.719 -2.741 4.527 1.00 0.92 O ATOM 1193 CB VAL A 79 72.549 0.263 5.600 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.815 -0.659 6.792 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.592 1.384 5.584 1.00 0.91 C ATOM 0 H VAL A 79 72.471 1.439 3.523 1.00 0.64 H new ATOM 0 HA VAL A 79 73.583 -1.089 4.229 1.00 0.68 H new ATOM 0 HB VAL A 79 71.552 0.694 5.687 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.747 -0.086 7.717 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.075 -1.459 6.806 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.813 -1.089 6.704 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.524 1.957 6.508 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.589 0.952 5.497 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.406 2.042 4.735 1.00 0.91 H new ATOM 1205 N MET A 80 70.342 -1.173 3.847 1.00 0.82 N ATOM 1206 CA MET A 80 69.213 -2.145 3.760 1.00 0.93 C ATOM 1207 C MET A 80 69.487 -3.168 2.654 1.00 0.92 C ATOM 1208 O MET A 80 69.070 -4.306 2.729 1.00 0.99 O ATOM 1209 CB MET A 80 67.986 -1.301 3.421 1.00 1.04 C ATOM 1210 CG MET A 80 66.914 -1.503 4.494 1.00 1.05 C ATOM 1211 SD MET A 80 65.701 -2.714 3.914 1.00 1.64 S ATOM 1212 CE MET A 80 65.037 -1.731 2.547 1.00 1.27 C ATOM 0 H MET A 80 70.111 -0.214 3.589 1.00 0.82 H new ATOM 0 HA MET A 80 69.075 -2.705 4.685 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.261 -0.248 3.361 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.595 -1.585 2.444 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.373 -1.847 5.421 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.422 -0.556 4.714 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.956 -1.859 2.498 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.271 -0.679 2.708 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.484 -2.062 1.610 1.00 1.27 H new ATOM 1222 N MET A 81 70.189 -2.769 1.629 1.00 0.86 N ATOM 1223 CA MET A 81 70.496 -3.716 0.520 1.00 0.88 C ATOM 1224 C MET A 81 71.623 -4.662 0.940 1.00 0.90 C ATOM 1225 O MET A 81 71.449 -5.863 0.995 1.00 1.04 O ATOM 1226 CB MET A 81 70.939 -2.832 -0.645 1.00 0.86 C ATOM 1227 CG MET A 81 69.807 -2.736 -1.669 1.00 0.97 C ATOM 1228 SD MET A 81 69.590 -1.010 -2.169 1.00 1.31 S ATOM 1229 CE MET A 81 67.798 -1.073 -2.421 1.00 0.93 C ATOM 0 H MET A 81 70.563 -1.828 1.512 1.00 0.86 H new ATOM 0 HA MET A 81 69.641 -4.337 0.253 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.201 -1.838 -0.282 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.832 -3.247 -1.112 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.036 -3.352 -2.539 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.881 -3.121 -1.241 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.535 -0.497 -3.308 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.486 -2.109 -2.555 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.293 -0.652 -1.552 1.00 0.93 H new ATOM 1239 N VAL A 82 72.778 -4.132 1.242 1.00 0.81 N ATOM 1240 CA VAL A 82 73.905 -5.008 1.665 1.00 0.87 C ATOM 1241 C VAL A 82 73.428 -5.968 2.758 1.00 0.93 C ATOM 1242 O VAL A 82 73.962 -7.045 2.931 1.00 1.06 O ATOM 1243 CB VAL A 82 74.975 -4.059 2.206 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.323 -3.009 3.104 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.999 -4.855 3.017 1.00 1.38 C ATOM 0 H VAL A 82 72.988 -3.134 1.214 1.00 0.81 H new ATOM 0 HA VAL A 82 74.290 -5.616 0.846 1.00 0.87 H new ATOM 0 HB VAL A 82 75.474 -3.564 1.373 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.087 -2.334 3.488 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.593 -2.440 2.528 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.823 -3.503 3.937 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.762 -4.179 3.403 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.499 -5.350 3.849 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.467 -5.603 2.378 1.00 1.38 H new ATOM 1255 N ARG A 83 72.416 -5.588 3.490 1.00 0.92 N ATOM 1256 CA ARG A 83 71.897 -6.483 4.563 1.00 1.06 C ATOM 1257 C ARG A 83 71.398 -7.789 3.941 1.00 1.17 C ATOM 1258 O ARG A 83 71.920 -8.854 4.202 1.00 1.35 O ATOM 1259 CB ARG A 83 70.740 -5.713 5.203 1.00 1.12 C ATOM 1260 CG ARG A 83 71.238 -4.998 6.461 1.00 1.21 C ATOM 1261 CD ARG A 83 70.113 -4.938 7.497 1.00 1.42 C ATOM 1262 NE ARG A 83 70.794 -4.637 8.787 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.204 -4.912 9.918 1.00 1.90 C ATOM 1264 NH1 ARG A 83 69.091 -4.308 10.238 1.00 1.93 N ATOM 1265 NH2 ARG A 83 70.726 -5.789 10.732 1.00 2.73 N ATOM 0 H ARG A 83 71.927 -4.698 3.392 1.00 0.92 H new ATOM 0 HA ARG A 83 72.659 -6.743 5.298 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.336 -4.989 4.496 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.930 -6.397 5.457 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.099 -5.524 6.874 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.570 -3.990 6.211 1.00 1.21 H new ATOM 0 HD2 ARG A 83 69.385 -4.167 7.245 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.572 -5.883 7.547 1.00 1.42 H new ATOM 0 HE ARG A 83 71.723 -4.215 8.786 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.683 -3.621 9.604 1.00 1.93 H new ATOM 0 HH12 ARG A 83 68.630 -4.523 11.122 1.00 1.93 H new ATOM 0 HH21 ARG A 83 71.596 -6.260 10.484 1.00 2.73 H new ATOM 0 HH22 ARG A 83 70.264 -6.003 11.616 1.00 2.73 H new ATOM 1279 N CYS A 84 70.397 -7.711 3.107 1.00 1.21 N ATOM 1280 CA CYS A 84 69.874 -8.945 2.457 1.00 1.46 C ATOM 1281 C CYS A 84 70.986 -9.602 1.636 1.00 1.52 C ATOM 1282 O CYS A 84 70.921 -10.768 1.300 1.00 1.97 O ATOM 1283 CB CYS A 84 68.745 -8.462 1.547 1.00 1.72 C ATOM 1284 SG CYS A 84 67.832 -9.889 0.907 1.00 2.58 S ATOM 0 H CYS A 84 69.920 -6.847 2.848 1.00 1.21 H new ATOM 0 HA CYS A 84 69.523 -9.685 3.176 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.073 -7.806 2.100 1.00 1.72 H new ATOM 0 HB3 CYS A 84 69.153 -7.878 0.722 1.00 1.72 H new ATOM 0 HG CYS A 84 68.638 -10.902 0.787 1.00 2.58 H new ATOM 1290 N MET A 85 72.008 -8.857 1.316 1.00 1.31 N ATOM 1291 CA MET A 85 73.131 -9.427 0.519 1.00 1.51 C ATOM 1292 C MET A 85 74.059 -10.241 1.426 1.00 1.66 C ATOM 1293 O MET A 85 74.564 -11.278 1.045 1.00 2.46 O ATOM 1294 CB MET A 85 73.862 -8.211 -0.051 1.00 1.47 C ATOM 1295 CG MET A 85 72.986 -7.543 -1.113 1.00 1.57 C ATOM 1296 SD MET A 85 74.032 -6.873 -2.429 1.00 1.89 S ATOM 1297 CE MET A 85 73.671 -5.124 -2.141 1.00 1.57 C ATOM 0 H MET A 85 72.114 -7.876 1.573 1.00 1.31 H new ATOM 0 HA MET A 85 72.787 -10.100 -0.266 1.00 1.51 H new ATOM 0 HB2 MET A 85 74.090 -7.503 0.746 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.813 -8.516 -0.488 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.283 -8.266 -1.526 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.395 -6.745 -0.663 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.077 -4.529 -2.959 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.592 -4.979 -2.087 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.127 -4.808 -1.202 1.00 1.57 H new