USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 383 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 36 CYS SG : rot -162:sc= -1.15 USER MOD Set 1.2: A 39 CYS SG : rot 170:sc= -1.33! USER MOD Set 1.3: A 57 CYS SG : rot -131:sc= 1.37 USER MOD Set 1.4: A 60 CYS SG : rot 106:sc= -1.31 USER MOD Set 2.1: A 37 SER OG : rot -130:sc= -0.364 USER MOD Set 2.2: A 56 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 8 CYS SG : rot 147:sc= 0.0317 USER MOD Set 3.2: A 11 CYS SG : rot -60:sc= 0.504 USER MOD Set 3.3: A 30 HIS : no HE2:sc= -1.89 K(o=-2.3,f=-7.9!) USER MOD Set 3.4: A 33 CYS SG : rot 171:sc= -0.936 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0865 USER MOD Single : A 42 GLN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0731 X(o=-0.073,f=0.36) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.147 F(o=-1.2,f=-0.15) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -39:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.813 3.030 0.381 1.00 0.00 N ATOM 60 CA GLY A 7 -12.448 2.990 -1.023 1.00 0.00 C ATOM 61 C GLY A 7 -10.978 2.686 -1.232 1.00 0.00 C ATOM 62 O GLY A 7 -10.142 3.014 -0.388 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.048 2.234 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.687 3.948 -1.485 1.00 0.00 H new ATOM 66 N CYS A 8 -10.659 2.057 -2.358 1.00 0.00 N ATOM 67 CA CYS A 8 -9.280 1.706 -2.675 1.00 0.00 C ATOM 68 C CYS A 8 -8.469 2.951 -3.024 1.00 0.00 C ATOM 69 O CYS A 8 -9.015 3.951 -3.487 1.00 0.00 O ATOM 70 CB CYS A 8 -9.239 0.715 -3.840 1.00 0.00 C ATOM 71 SG CYS A 8 -7.561 0.174 -4.297 1.00 0.00 S ATOM 0 H CYS A 8 -11.338 1.780 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.838 1.240 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.833 -0.161 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.711 1.173 -4.709 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.601 -1.056 -4.716 1.00 0.00 H new ATOM 76 N GLY A 9 -7.161 2.880 -2.797 1.00 0.00 N ATOM 77 CA GLY A 9 -6.295 4.007 -3.092 1.00 0.00 C ATOM 78 C GLY A 9 -5.577 3.854 -4.418 1.00 0.00 C ATOM 79 O GLY A 9 -5.178 4.842 -5.034 1.00 0.00 O ATOM 0 H GLY A 9 -6.686 2.063 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.887 4.922 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.560 4.115 -2.294 1.00 0.00 H new ATOM 83 N GLY A 10 -5.410 2.611 -4.860 1.00 0.00 N ATOM 84 CA GLY A 10 -4.733 2.356 -6.118 1.00 0.00 C ATOM 85 C GLY A 10 -5.657 2.492 -7.312 1.00 0.00 C ATOM 86 O GLY A 10 -5.274 3.043 -8.344 1.00 0.00 O ATOM 0 H GLY A 10 -5.731 1.777 -4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.900 3.051 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.310 1.351 -6.102 1.00 0.00 H new ATOM 90 N CYS A 11 -6.879 1.988 -7.173 1.00 0.00 N ATOM 91 CA CYS A 11 -7.861 2.053 -8.248 1.00 0.00 C ATOM 92 C CYS A 11 -9.014 2.981 -7.877 1.00 0.00 C ATOM 93 O CYS A 11 -9.533 3.712 -8.720 1.00 0.00 O ATOM 94 CB CYS A 11 -8.398 0.655 -8.562 1.00 0.00 C ATOM 95 SG CYS A 11 -9.463 -0.042 -7.259 1.00 0.00 S ATOM 0 H CYS A 11 -7.213 1.530 -6.325 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.367 2.453 -9.134 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.961 0.695 -9.494 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.556 -0.017 -8.727 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.787 -0.142 -6.153 1.00 0.00 H new ATOM 100 N GLY A 12 -9.408 2.948 -6.607 1.00 0.00 N ATOM 101 CA GLY A 12 -10.496 3.790 -6.146 1.00 0.00 C ATOM 102 C GLY A 12 -11.716 2.989 -5.737 1.00 0.00 C ATOM 103 O GLY A 12 -12.402 3.337 -4.777 1.00 0.00 O ATOM 0 H GLY A 12 -8.993 2.353 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.156 4.386 -5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.772 4.488 -6.937 1.00 0.00 H new ATOM 107 N GLU A 13 -11.989 1.913 -6.469 1.00 0.00 N ATOM 108 CA GLU A 13 -13.137 1.062 -6.178 1.00 0.00 C ATOM 109 C GLU A 13 -13.124 0.611 -4.721 1.00 0.00 C ATOM 110 O GLU A 13 -12.070 0.551 -4.088 1.00 0.00 O ATOM 111 CB GLU A 13 -13.143 -0.158 -7.101 1.00 0.00 C ATOM 112 CG GLU A 13 -13.106 0.196 -8.578 1.00 0.00 C ATOM 113 CD GLU A 13 -13.811 -0.831 -9.443 1.00 0.00 C ATOM 114 OE1 GLU A 13 -14.806 -1.420 -8.970 1.00 0.00 O ATOM 115 OE2 GLU A 13 -13.370 -1.045 -10.591 1.00 0.00 O ATOM 0 H GLU A 13 -11.431 1.610 -7.267 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.042 1.644 -6.352 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.284 -0.786 -6.865 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -14.036 -0.751 -6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.571 1.171 -8.726 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.069 0.286 -8.900 1.00 0.00 H new ATOM 122 N ASP A 14 -14.302 0.296 -4.195 1.00 0.00 N ATOM 123 CA ASP A 14 -14.428 -0.151 -2.812 1.00 0.00 C ATOM 124 C ASP A 14 -13.621 -1.424 -2.577 1.00 0.00 C ATOM 125 O ASP A 14 -13.519 -2.279 -3.457 1.00 0.00 O ATOM 126 CB ASP A 14 -15.897 -0.392 -2.463 1.00 0.00 C ATOM 127 CG ASP A 14 -16.739 0.861 -2.605 1.00 0.00 C ATOM 128 OD1 ASP A 14 -17.211 1.135 -3.729 1.00 0.00 O ATOM 129 OD2 ASP A 14 -16.926 1.568 -1.593 1.00 0.00 O ATOM 0 H ASP A 14 -15.184 0.342 -4.705 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.033 0.633 -2.165 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.298 -1.171 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.969 -0.760 -1.440 1.00 0.00 H new ATOM 134 N VAL A 15 -13.048 -1.543 -1.384 1.00 0.00 N ATOM 135 CA VAL A 15 -12.250 -2.712 -1.032 1.00 0.00 C ATOM 136 C VAL A 15 -12.948 -3.556 0.029 1.00 0.00 C ATOM 137 O VAL A 15 -13.106 -3.128 1.172 1.00 0.00 O ATOM 138 CB VAL A 15 -10.857 -2.306 -0.514 1.00 0.00 C ATOM 139 CG1 VAL A 15 -10.059 -3.535 -0.108 1.00 0.00 C ATOM 140 CG2 VAL A 15 -10.112 -1.500 -1.568 1.00 0.00 C ATOM 0 H VAL A 15 -13.121 -0.844 -0.645 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.134 -3.301 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.985 -1.678 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.078 -3.228 0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.588 -4.068 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.938 -4.191 -0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.130 -1.221 -1.186 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.993 -2.101 -2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.678 -0.599 -1.805 1.00 0.00 H new ATOM 202 N GLY A 21 -8.512 -6.953 2.045 1.00 0.00 N ATOM 203 CA GLY A 21 -8.187 -5.547 2.205 1.00 0.00 C ATOM 204 C GLY A 21 -6.794 -5.334 2.762 1.00 0.00 C ATOM 205 O GLY A 21 -6.458 -5.847 3.830 1.00 0.00 O ATOM 0 HA2 GLY A 21 -8.270 -5.046 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.916 -5.082 2.869 1.00 0.00 H new ATOM 209 N VAL A 22 -5.978 -4.576 2.036 1.00 0.00 N ATOM 210 CA VAL A 22 -4.612 -4.297 2.463 1.00 0.00 C ATOM 211 C VAL A 22 -4.473 -2.861 2.957 1.00 0.00 C ATOM 212 O VAL A 22 -4.636 -1.911 2.191 1.00 0.00 O ATOM 213 CB VAL A 22 -3.607 -4.534 1.320 1.00 0.00 C ATOM 214 CG1 VAL A 22 -2.191 -4.226 1.782 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.710 -5.963 0.809 1.00 0.00 C ATOM 0 H VAL A 22 -6.239 -4.144 1.150 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.390 -4.983 3.281 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.851 -3.860 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.495 -4.399 0.961 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.129 -3.184 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.933 -4.874 2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.993 -6.113 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.492 -6.656 1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.718 -6.145 0.437 1.00 0.00 H new ATOM 225 N VAL A 23 -4.171 -2.710 4.243 1.00 0.00 N ATOM 226 CA VAL A 23 -4.008 -1.389 4.839 1.00 0.00 C ATOM 227 C VAL A 23 -2.536 -1.004 4.927 1.00 0.00 C ATOM 228 O VAL A 23 -1.770 -1.607 5.678 1.00 0.00 O ATOM 229 CB VAL A 23 -4.628 -1.330 6.248 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.411 0.041 6.870 1.00 0.00 C ATOM 231 CG2 VAL A 23 -6.110 -1.670 6.192 1.00 0.00 C ATOM 0 H VAL A 23 -4.034 -3.485 4.891 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.527 -0.682 4.191 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.132 -2.070 6.876 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.856 0.064 7.865 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.342 0.241 6.946 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.879 0.802 6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.532 -1.624 7.196 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.623 -0.955 5.549 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.238 -2.675 5.791 1.00 0.00 H new ATOM 241 N ALA A 24 -2.147 0.006 4.156 1.00 0.00 N ATOM 242 CA ALA A 24 -0.767 0.475 4.149 1.00 0.00 C ATOM 243 C ALA A 24 -0.700 1.982 3.928 1.00 0.00 C ATOM 244 O ALA A 24 -1.301 2.511 2.992 1.00 0.00 O ATOM 245 CB ALA A 24 0.032 -0.253 3.077 1.00 0.00 C ATOM 0 H ALA A 24 -2.769 0.515 3.528 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.331 0.257 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.061 0.107 3.083 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.021 -1.324 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.413 -0.064 2.100 1.00 0.00 H new ATOM 251 N LEU A 25 0.033 2.670 4.796 1.00 0.00 N ATOM 252 CA LEU A 25 0.178 4.119 4.697 1.00 0.00 C ATOM 253 C LEU A 25 -1.152 4.818 4.961 1.00 0.00 C ATOM 254 O LEU A 25 -1.508 5.775 4.274 1.00 0.00 O ATOM 255 CB LEU A 25 0.704 4.505 3.314 1.00 0.00 C ATOM 256 CG LEU A 25 1.957 3.765 2.842 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.172 3.977 1.351 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.175 4.226 3.629 1.00 0.00 C ATOM 0 H LEU A 25 0.536 2.248 5.577 1.00 0.00 H new ATOM 0 HA LEU A 25 0.893 4.441 5.454 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.089 4.337 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.916 5.574 3.313 1.00 0.00 H new ATOM 0 HG LEU A 25 1.816 2.699 3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.068 3.443 1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.310 3.599 0.802 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.293 5.041 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.058 3.690 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.319 5.296 3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.022 4.023 4.689 1.00 0.00 H new ATOM 270 N ASP A 26 -1.880 4.336 5.962 1.00 0.00 N ATOM 271 CA ASP A 26 -3.168 4.917 6.320 1.00 0.00 C ATOM 272 C ASP A 26 -4.118 4.908 5.126 1.00 0.00 C ATOM 273 O ASP A 26 -4.958 5.797 4.983 1.00 0.00 O ATOM 274 CB ASP A 26 -2.983 6.346 6.831 1.00 0.00 C ATOM 275 CG ASP A 26 -2.776 6.403 8.331 1.00 0.00 C ATOM 276 OD1 ASP A 26 -3.402 5.594 9.048 1.00 0.00 O ATOM 277 OD2 ASP A 26 -1.987 7.256 8.789 1.00 0.00 O ATOM 0 H ASP A 26 -1.600 3.544 6.540 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.605 4.311 7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.127 6.799 6.332 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.858 6.940 6.565 1.00 0.00 H new ATOM 282 N ARG A 27 -3.978 3.900 4.272 1.00 0.00 N ATOM 283 CA ARG A 27 -4.822 3.778 3.090 1.00 0.00 C ATOM 284 C ARG A 27 -5.222 2.324 2.855 1.00 0.00 C ATOM 285 O ARG A 27 -4.708 1.415 3.507 1.00 0.00 O ATOM 286 CB ARG A 27 -4.095 4.323 1.859 1.00 0.00 C ATOM 287 CG ARG A 27 -4.282 5.818 1.654 1.00 0.00 C ATOM 288 CD ARG A 27 -5.489 6.113 0.778 1.00 0.00 C ATOM 289 NE ARG A 27 -5.534 7.512 0.361 1.00 0.00 N ATOM 290 CZ ARG A 27 -6.221 7.944 -0.690 1.00 0.00 C ATOM 291 NH1 ARG A 27 -6.918 7.090 -1.428 1.00 0.00 N ATOM 292 NH2 ARG A 27 -6.213 9.233 -1.006 1.00 0.00 N ATOM 0 H ARG A 27 -3.288 3.156 4.377 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.726 4.363 3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.030 4.108 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.451 3.796 0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.405 6.306 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.387 6.238 1.196 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.462 5.473 -0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.401 5.868 1.323 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.009 8.195 0.907 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.927 6.099 -1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.445 7.425 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.679 9.893 -0.441 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.741 9.563 -1.814 1.00 0.00 H new ATOM 306 N VAL A 28 -6.141 2.112 1.919 1.00 0.00 N ATOM 307 CA VAL A 28 -6.610 0.769 1.597 1.00 0.00 C ATOM 308 C VAL A 28 -6.439 0.469 0.112 1.00 0.00 C ATOM 309 O VAL A 28 -6.924 1.211 -0.742 1.00 0.00 O ATOM 310 CB VAL A 28 -8.090 0.584 1.980 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.562 -0.818 1.628 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.296 0.869 3.460 1.00 0.00 C ATOM 0 H VAL A 28 -6.576 2.853 1.370 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.003 0.074 2.178 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.687 1.296 1.409 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.610 -0.930 1.906 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.452 -0.981 0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.963 -1.550 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.347 0.734 3.714 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.689 0.183 4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.999 1.895 3.678 1.00 0.00 H new ATOM 322 N PHE A 29 -5.747 -0.625 -0.189 1.00 0.00 N ATOM 323 CA PHE A 29 -5.511 -1.024 -1.572 1.00 0.00 C ATOM 324 C PHE A 29 -5.839 -2.501 -1.775 1.00 0.00 C ATOM 325 O PHE A 29 -5.719 -3.307 -0.852 1.00 0.00 O ATOM 326 CB PHE A 29 -4.057 -0.755 -1.962 1.00 0.00 C ATOM 327 CG PHE A 29 -3.584 0.624 -1.598 1.00 0.00 C ATOM 328 CD1 PHE A 29 -3.239 0.930 -0.292 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.485 1.614 -2.563 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.804 2.198 0.046 1.00 0.00 C ATOM 331 CE2 PHE A 29 -3.051 2.883 -2.231 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.709 3.176 -0.926 1.00 0.00 C ATOM 0 H PHE A 29 -5.340 -1.251 0.506 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.166 -0.433 -2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.417 -1.490 -1.475 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.945 -0.897 -3.037 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.311 0.169 0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.750 1.391 -3.586 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.539 2.424 1.068 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.979 3.646 -2.992 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.368 4.167 -0.665 1.00 0.00 H new ATOM 342 N HIS A 30 -6.253 -2.847 -2.989 1.00 0.00 N ATOM 343 CA HIS A 30 -6.598 -4.226 -3.314 1.00 0.00 C ATOM 344 C HIS A 30 -5.350 -5.102 -3.364 1.00 0.00 C ATOM 345 O HIS A 30 -4.299 -4.676 -3.844 1.00 0.00 O ATOM 346 CB HIS A 30 -7.332 -4.288 -4.655 1.00 0.00 C ATOM 347 CG HIS A 30 -8.746 -3.800 -4.586 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.194 -2.692 -5.275 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.816 -4.277 -3.907 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.477 -2.508 -5.020 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.879 -3.456 -4.193 1.00 0.00 N ATOM 0 H HIS A 30 -6.358 -2.192 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.254 -4.604 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.786 -3.693 -5.387 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.328 -5.317 -5.015 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.624 -2.107 -5.886 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.831 -5.142 -3.261 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.093 -1.716 -5.420 1.00 0.00 H new ATOM 359 N VAL A 31 -5.472 -6.327 -2.863 1.00 0.00 N ATOM 360 CA VAL A 31 -4.354 -7.263 -2.850 1.00 0.00 C ATOM 361 C VAL A 31 -3.530 -7.152 -4.129 1.00 0.00 C ATOM 362 O VAL A 31 -2.314 -7.336 -4.114 1.00 0.00 O ATOM 363 CB VAL A 31 -4.839 -8.715 -2.689 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.543 -8.898 -1.353 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.755 -9.102 -3.841 1.00 0.00 C ATOM 0 H VAL A 31 -6.334 -6.695 -2.461 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.731 -7.000 -1.995 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.971 -9.374 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.879 -9.931 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.852 -8.664 -0.543 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.403 -8.230 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.088 -10.132 -3.711 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.620 -8.440 -3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.213 -9.012 -4.783 1.00 0.00 H new ATOM 375 N GLY A 32 -4.203 -6.850 -5.235 1.00 0.00 N ATOM 376 CA GLY A 32 -3.517 -6.720 -6.508 1.00 0.00 C ATOM 377 C GLY A 32 -2.969 -5.325 -6.731 1.00 0.00 C ATOM 378 O GLY A 32 -1.806 -5.158 -7.102 1.00 0.00 O ATOM 0 H GLY A 32 -5.210 -6.693 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.699 -7.440 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.205 -6.970 -7.315 1.00 0.00 H new ATOM 382 N CYS A 33 -3.807 -4.319 -6.506 1.00 0.00 N ATOM 383 CA CYS A 33 -3.401 -2.930 -6.686 1.00 0.00 C ATOM 384 C CYS A 33 -2.107 -2.639 -5.931 1.00 0.00 C ATOM 385 O CYS A 33 -1.143 -2.129 -6.503 1.00 0.00 O ATOM 386 CB CYS A 33 -4.507 -1.987 -6.207 1.00 0.00 C ATOM 387 SG CYS A 33 -5.987 -1.978 -7.269 1.00 0.00 S ATOM 0 H CYS A 33 -4.772 -4.440 -6.198 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.226 -2.764 -7.749 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.800 -2.271 -5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.107 -0.975 -6.150 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.938 -1.313 -6.683 1.00 0.00 H new ATOM 392 N PHE A 34 -2.093 -2.968 -4.644 1.00 0.00 N ATOM 393 CA PHE A 34 -0.918 -2.741 -3.810 1.00 0.00 C ATOM 394 C PHE A 34 0.307 -3.438 -4.395 1.00 0.00 C ATOM 395 O PHE A 34 0.447 -4.657 -4.297 1.00 0.00 O ATOM 396 CB PHE A 34 -1.173 -3.242 -2.387 1.00 0.00 C ATOM 397 CG PHE A 34 -0.198 -2.705 -1.379 1.00 0.00 C ATOM 398 CD1 PHE A 34 -0.005 -1.340 -1.241 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.527 -3.565 -0.570 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.892 -0.842 -0.314 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.425 -3.073 0.359 1.00 0.00 C ATOM 402 CZ PHE A 34 1.608 -1.710 0.486 1.00 0.00 C ATOM 0 H PHE A 34 -2.881 -3.393 -4.156 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.725 -1.669 -3.781 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.183 -2.963 -2.088 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.128 -4.331 -2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.562 -0.657 -1.865 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.389 -4.632 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.032 0.224 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 34 1.983 -3.754 0.985 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.310 -1.324 1.210 1.00 0.00 H new ATOM 412 N VAL A 35 1.191 -2.655 -5.004 1.00 0.00 N ATOM 413 CA VAL A 35 2.405 -3.195 -5.605 1.00 0.00 C ATOM 414 C VAL A 35 3.529 -2.165 -5.594 1.00 0.00 C ATOM 415 O VAL A 35 3.292 -0.974 -5.395 1.00 0.00 O ATOM 416 CB VAL A 35 2.157 -3.654 -7.055 1.00 0.00 C ATOM 417 CG1 VAL A 35 0.962 -4.593 -7.121 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.953 -2.452 -7.965 1.00 0.00 C ATOM 0 H VAL A 35 1.089 -1.644 -5.094 1.00 0.00 H new ATOM 0 HA VAL A 35 2.700 -4.056 -5.005 1.00 0.00 H new ATOM 0 HB VAL A 35 3.035 -4.199 -7.402 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.802 -4.907 -8.153 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.153 -5.469 -6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.073 -4.077 -6.757 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.779 -2.794 -8.985 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.092 -1.878 -7.623 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.842 -1.822 -7.940 1.00 0.00 H new ATOM 428 N CYS A 36 4.754 -2.633 -5.811 1.00 0.00 N ATOM 429 CA CYS A 36 5.916 -1.753 -5.826 1.00 0.00 C ATOM 430 C CYS A 36 5.697 -0.578 -6.775 1.00 0.00 C ATOM 431 O CYS A 36 4.763 -0.580 -7.577 1.00 0.00 O ATOM 432 CB CYS A 36 7.166 -2.532 -6.243 1.00 0.00 C ATOM 433 SG CYS A 36 8.725 -1.620 -6.004 1.00 0.00 S ATOM 0 H CYS A 36 4.967 -3.616 -5.979 1.00 0.00 H new ATOM 0 HA CYS A 36 6.057 -1.362 -4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.210 -3.460 -5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.076 -2.807 -7.294 1.00 0.00 H new ATOM 0 HG CYS A 36 9.666 -2.177 -6.707 1.00 0.00 H new ATOM 438 N SER A 37 6.564 0.424 -6.676 1.00 0.00 N ATOM 439 CA SER A 37 6.464 1.608 -7.522 1.00 0.00 C ATOM 440 C SER A 37 7.372 1.483 -8.742 1.00 0.00 C ATOM 441 O SER A 37 7.131 2.104 -9.778 1.00 0.00 O ATOM 442 CB SER A 37 6.830 2.862 -6.727 1.00 0.00 C ATOM 443 OG SER A 37 7.018 3.974 -7.585 1.00 0.00 O ATOM 0 H SER A 37 7.344 0.440 -6.019 1.00 0.00 H new ATOM 0 HA SER A 37 5.433 1.692 -7.865 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.041 3.083 -6.008 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.741 2.681 -6.156 1.00 0.00 H new ATOM 0 HG SER A 37 7.869 4.411 -7.372 1.00 0.00 H new ATOM 449 N THR A 38 8.419 0.674 -8.612 1.00 0.00 N ATOM 450 CA THR A 38 9.365 0.467 -9.701 1.00 0.00 C ATOM 451 C THR A 38 9.047 -0.811 -10.470 1.00 0.00 C ATOM 452 O THR A 38 8.611 -0.763 -11.621 1.00 0.00 O ATOM 453 CB THR A 38 10.813 0.392 -9.181 1.00 0.00 C ATOM 454 OG1 THR A 38 11.176 1.632 -8.563 1.00 0.00 O ATOM 455 CG2 THR A 38 11.779 0.082 -10.314 1.00 0.00 C ATOM 0 H THR A 38 8.633 0.151 -7.763 1.00 0.00 H new ATOM 0 HA THR A 38 9.270 1.323 -10.369 1.00 0.00 H new ATOM 0 HB THR A 38 10.871 -0.411 -8.446 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.097 1.576 -8.233 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.795 0.034 -9.923 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.517 -0.876 -10.763 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.718 0.866 -11.069 1.00 0.00 H new ATOM 463 N CYS A 39 9.266 -1.953 -9.828 1.00 0.00 N ATOM 464 CA CYS A 39 9.003 -3.244 -10.451 1.00 0.00 C ATOM 465 C CYS A 39 7.511 -3.564 -10.430 1.00 0.00 C ATOM 466 O CYS A 39 7.045 -4.449 -11.148 1.00 0.00 O ATOM 467 CB CYS A 39 9.783 -4.348 -9.734 1.00 0.00 C ATOM 468 SG CYS A 39 9.043 -4.876 -8.155 1.00 0.00 S ATOM 0 H CYS A 39 9.625 -2.011 -8.875 1.00 0.00 H new ATOM 0 HA CYS A 39 9.331 -3.192 -11.489 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.859 -5.212 -10.394 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.799 -3.999 -9.548 1.00 0.00 H new ATOM 0 HG CYS A 39 9.645 -5.947 -7.731 1.00 0.00 H new ATOM 473 N ARG A 40 6.767 -2.837 -9.602 1.00 0.00 N ATOM 474 CA ARG A 40 5.329 -3.044 -9.487 1.00 0.00 C ATOM 475 C ARG A 40 5.014 -4.497 -9.145 1.00 0.00 C ATOM 476 O ARG A 40 4.112 -5.100 -9.726 1.00 0.00 O ATOM 477 CB ARG A 40 4.629 -2.652 -10.790 1.00 0.00 C ATOM 478 CG ARG A 40 4.450 -1.152 -10.957 1.00 0.00 C ATOM 479 CD ARG A 40 5.778 -0.457 -11.214 1.00 0.00 C ATOM 480 NE ARG A 40 5.621 0.737 -12.039 1.00 0.00 N ATOM 481 CZ ARG A 40 5.752 0.740 -13.361 1.00 0.00 C ATOM 482 NH1 ARG A 40 6.041 -0.383 -14.004 1.00 0.00 N ATOM 483 NH2 ARG A 40 5.593 1.868 -14.042 1.00 0.00 N ATOM 0 H ARG A 40 7.137 -2.100 -9.002 1.00 0.00 H new ATOM 0 HA ARG A 40 4.960 -2.411 -8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.205 -3.037 -11.632 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.651 -3.132 -10.826 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.769 -0.956 -11.785 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.989 -0.738 -10.061 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.233 -0.183 -10.262 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.460 -1.150 -11.706 1.00 0.00 H new ATOM 0 HE ARG A 40 5.398 1.618 -11.575 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.163 -1.252 -13.484 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.141 -0.378 -15.019 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.370 2.733 -13.550 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.694 1.869 -15.057 1.00 0.00 H new ATOM 497 N ALA A 41 5.764 -5.054 -8.200 1.00 0.00 N ATOM 498 CA ALA A 41 5.565 -6.436 -7.781 1.00 0.00 C ATOM 499 C ALA A 41 4.426 -6.544 -6.772 1.00 0.00 C ATOM 500 O ALA A 41 4.105 -5.578 -6.080 1.00 0.00 O ATOM 501 CB ALA A 41 6.849 -7.000 -7.192 1.00 0.00 C ATOM 0 H ALA A 41 6.516 -4.569 -7.710 1.00 0.00 H new ATOM 0 HA ALA A 41 5.295 -7.021 -8.660 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.685 -8.033 -6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.639 -6.966 -7.942 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.144 -6.406 -6.327 1.00 0.00 H new ATOM 507 N GLN A 42 3.820 -7.724 -6.696 1.00 0.00 N ATOM 508 CA GLN A 42 2.715 -7.957 -5.772 1.00 0.00 C ATOM 509 C GLN A 42 3.180 -7.830 -4.325 1.00 0.00 C ATOM 510 O GLN A 42 3.986 -8.630 -3.849 1.00 0.00 O ATOM 511 CB GLN A 42 2.110 -9.342 -6.006 1.00 0.00 C ATOM 512 CG GLN A 42 0.994 -9.351 -7.038 1.00 0.00 C ATOM 513 CD GLN A 42 -0.001 -10.472 -6.811 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.352 -11.651 -6.860 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.254 -10.110 -6.561 1.00 0.00 N ATOM 0 H GLN A 42 4.075 -8.533 -7.262 1.00 0.00 H new ATOM 0 HA GLN A 42 1.953 -7.200 -5.958 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.897 -10.024 -6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.724 -9.725 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.471 -8.395 -7.011 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.426 -9.450 -8.034 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.503 -9.121 -6.530 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.968 -10.821 -6.400 1.00 0.00 H new ATOM 524 N LEU A 43 2.668 -6.820 -3.631 1.00 0.00 N ATOM 525 CA LEU A 43 3.031 -6.588 -2.237 1.00 0.00 C ATOM 526 C LEU A 43 1.880 -6.956 -1.306 1.00 0.00 C ATOM 527 O LEU A 43 1.856 -6.554 -0.143 1.00 0.00 O ATOM 528 CB LEU A 43 3.422 -5.123 -2.029 1.00 0.00 C ATOM 529 CG LEU A 43 4.527 -4.588 -2.939 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.694 -3.088 -2.750 1.00 0.00 C ATOM 531 CD2 LEU A 43 5.838 -5.310 -2.668 1.00 0.00 C ATOM 0 H LEU A 43 2.000 -6.149 -4.010 1.00 0.00 H new ATOM 0 HA LEU A 43 3.884 -7.223 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.534 -4.507 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.738 -4.996 -0.994 1.00 0.00 H new ATOM 0 HG LEU A 43 4.240 -4.774 -3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.485 -2.724 -3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.759 -2.584 -2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.958 -2.879 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.613 -4.916 -3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.130 -5.156 -1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.712 -6.376 -2.855 1.00 0.00 H new ATOM 543 N ARG A 44 0.928 -7.725 -1.826 1.00 0.00 N ATOM 544 CA ARG A 44 -0.225 -8.149 -1.041 1.00 0.00 C ATOM 545 C ARG A 44 0.207 -8.643 0.337 1.00 0.00 C ATOM 546 O ARG A 44 -0.510 -8.472 1.322 1.00 0.00 O ATOM 547 CB ARG A 44 -0.989 -9.253 -1.774 1.00 0.00 C ATOM 548 CG ARG A 44 -0.197 -10.540 -1.933 1.00 0.00 C ATOM 549 CD ARG A 44 -1.114 -11.747 -2.053 1.00 0.00 C ATOM 550 NE ARG A 44 -0.389 -13.004 -1.890 1.00 0.00 N ATOM 551 CZ ARG A 44 0.219 -13.636 -2.887 1.00 0.00 C ATOM 552 NH1 ARG A 44 0.190 -13.132 -4.113 1.00 0.00 N ATOM 553 NH2 ARG A 44 0.859 -14.776 -2.659 1.00 0.00 N ATOM 0 H ARG A 44 0.933 -8.067 -2.787 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.880 -7.288 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.910 -9.468 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.278 -8.890 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.435 -10.472 -2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.466 -10.669 -1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.900 -11.682 -1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.604 -11.735 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.347 -13.419 -0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.300 -12.256 -4.293 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.658 -13.620 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.884 -15.167 -1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.326 -15.261 -3.425 1.00 0.00 H new ATOM 567 N GLY A 45 1.385 -9.258 0.397 1.00 0.00 N ATOM 568 CA GLY A 45 1.892 -9.768 1.658 1.00 0.00 C ATOM 569 C GLY A 45 3.373 -10.084 1.601 1.00 0.00 C ATOM 570 O GLY A 45 3.762 -11.212 1.300 1.00 0.00 O ATOM 0 H GLY A 45 1.997 -9.412 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.710 -9.034 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.342 -10.669 1.930 1.00 0.00 H new ATOM 574 N GLN A 46 4.201 -9.086 1.890 1.00 0.00 N ATOM 575 CA GLN A 46 5.648 -9.263 1.869 1.00 0.00 C ATOM 576 C GLN A 46 6.353 -8.068 2.502 1.00 0.00 C ATOM 577 O GLN A 46 5.710 -7.103 2.915 1.00 0.00 O ATOM 578 CB GLN A 46 6.138 -9.457 0.433 1.00 0.00 C ATOM 579 CG GLN A 46 6.191 -8.169 -0.371 1.00 0.00 C ATOM 580 CD GLN A 46 7.278 -8.184 -1.428 1.00 0.00 C ATOM 581 OE1 GLN A 46 8.303 -7.517 -1.291 1.00 0.00 O ATOM 582 NE2 GLN A 46 7.058 -8.949 -2.492 1.00 0.00 N ATOM 0 H GLN A 46 3.895 -8.146 2.142 1.00 0.00 H new ATOM 0 HA GLN A 46 5.888 -10.153 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.132 -9.903 0.454 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.482 -10.165 -0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.226 -8.005 -0.850 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.358 -7.330 0.305 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.194 -9.486 -2.564 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.754 -9.000 -3.236 1.00 0.00 H new ATOM 591 N HIS A 47 7.678 -8.139 2.575 1.00 0.00 N ATOM 592 CA HIS A 47 8.471 -7.063 3.158 1.00 0.00 C ATOM 593 C HIS A 47 8.758 -5.978 2.123 1.00 0.00 C ATOM 594 O HIS A 47 9.387 -6.236 1.097 1.00 0.00 O ATOM 595 CB HIS A 47 9.784 -7.612 3.716 1.00 0.00 C ATOM 596 CG HIS A 47 10.513 -6.643 4.596 1.00 0.00 C ATOM 597 ND1 HIS A 47 10.593 -5.293 4.550 1.00 0.00 N flip ATOM 598 CD2 HIS A 47 11.277 -7.035 5.675 1.00 0.00 C flip ATOM 599 CE1 HIS A 47 11.394 -4.897 5.593 1.00 0.00 C flip ATOM 600 NE2 HIS A 47 11.793 -5.967 6.256 1.00 0.00 N flip ATOM 0 H HIS A 47 8.225 -8.931 2.238 1.00 0.00 H new ATOM 0 HA HIS A 47 7.896 -6.622 3.972 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.577 -8.520 4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.432 -7.895 2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 47 11.429 -8.055 5.995 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.655 -3.877 5.832 1.00 0.00 H new ATOM 0 HE2 HIS A 47 12.397 -5.968 7.078 1.00 0.00 H new ATOM 609 N PHE A 48 8.292 -4.765 2.400 1.00 0.00 N ATOM 610 CA PHE A 48 8.497 -3.642 1.493 1.00 0.00 C ATOM 611 C PHE A 48 8.993 -2.414 2.252 1.00 0.00 C ATOM 612 O PHE A 48 9.107 -2.432 3.477 1.00 0.00 O ATOM 613 CB PHE A 48 7.198 -3.310 0.757 1.00 0.00 C ATOM 614 CG PHE A 48 6.004 -3.208 1.663 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.298 -4.342 2.030 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.588 -1.978 2.146 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.199 -4.252 2.864 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.490 -1.882 2.981 1.00 0.00 C ATOM 619 CZ PHE A 48 3.794 -3.021 3.339 1.00 0.00 C ATOM 0 H PHE A 48 7.770 -4.534 3.245 1.00 0.00 H new ATOM 0 HA PHE A 48 9.256 -3.929 0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.322 -2.367 0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.009 -4.077 0.006 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.610 -5.308 1.660 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.127 -1.085 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.658 -5.144 3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.177 -0.918 3.353 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.935 -2.948 3.989 1.00 0.00 H new ATOM 629 N TYR A 49 9.287 -1.349 1.513 1.00 0.00 N ATOM 630 CA TYR A 49 9.773 -0.113 2.115 1.00 0.00 C ATOM 631 C TYR A 49 8.851 1.055 1.780 1.00 0.00 C ATOM 632 O TYR A 49 8.151 1.038 0.769 1.00 0.00 O ATOM 633 CB TYR A 49 11.193 0.189 1.632 1.00 0.00 C ATOM 634 CG TYR A 49 12.256 -0.633 2.325 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.356 -2.001 2.107 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.159 -0.041 3.199 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.325 -2.757 2.738 1.00 0.00 C ATOM 638 CE2 TYR A 49 14.133 -0.788 3.834 1.00 0.00 C ATOM 639 CZ TYR A 49 14.211 -2.146 3.601 1.00 0.00 C ATOM 640 OH TYR A 49 15.179 -2.893 4.232 1.00 0.00 O ATOM 0 H TYR A 49 9.197 -1.317 0.497 1.00 0.00 H new ATOM 0 HA TYR A 49 9.784 -0.245 3.197 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.249 0.009 0.558 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.404 1.247 1.789 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.664 -2.482 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 49 13.099 1.021 3.385 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.388 -3.820 2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.829 -0.312 4.509 1.00 0.00 H new ATOM 0 HH TYR A 49 15.721 -2.310 4.804 1.00 0.00 H new ATOM 650 N ALA A 50 8.858 2.070 2.638 1.00 0.00 N ATOM 651 CA ALA A 50 8.025 3.249 2.434 1.00 0.00 C ATOM 652 C ALA A 50 8.878 4.498 2.245 1.00 0.00 C ATOM 653 O ALA A 50 9.534 4.961 3.178 1.00 0.00 O ATOM 654 CB ALA A 50 7.071 3.431 3.606 1.00 0.00 C ATOM 0 H ALA A 50 9.431 2.099 3.481 1.00 0.00 H new ATOM 0 HA ALA A 50 7.442 3.098 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.455 4.315 3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.430 2.554 3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.643 3.555 4.525 1.00 0.00 H new ATOM 660 N VAL A 51 8.866 5.039 1.031 1.00 0.00 N ATOM 661 CA VAL A 51 9.639 6.236 0.719 1.00 0.00 C ATOM 662 C VAL A 51 8.819 7.219 -0.109 1.00 0.00 C ATOM 663 O VAL A 51 8.469 6.939 -1.255 1.00 0.00 O ATOM 664 CB VAL A 51 10.929 5.887 -0.046 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.694 7.151 -0.408 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.797 4.945 0.774 1.00 0.00 C ATOM 0 H VAL A 51 8.329 4.667 0.247 1.00 0.00 H new ATOM 0 HA VAL A 51 9.904 6.699 1.670 1.00 0.00 H new ATOM 0 HB VAL A 51 10.656 5.379 -0.971 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.603 6.884 -0.948 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.071 7.786 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.958 7.690 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.704 4.709 0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.063 5.423 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.246 4.026 0.976 1.00 0.00 H new ATOM 676 N GLU A 52 8.519 8.373 0.479 1.00 0.00 N ATOM 677 CA GLU A 52 7.740 9.398 -0.205 1.00 0.00 C ATOM 678 C GLU A 52 6.317 8.914 -0.470 1.00 0.00 C ATOM 679 O GLU A 52 5.757 9.155 -1.540 1.00 0.00 O ATOM 680 CB GLU A 52 8.413 9.786 -1.524 1.00 0.00 C ATOM 681 CG GLU A 52 9.824 10.322 -1.353 1.00 0.00 C ATOM 682 CD GLU A 52 10.504 10.607 -2.678 1.00 0.00 C ATOM 683 OE1 GLU A 52 10.314 11.717 -3.216 1.00 0.00 O ATOM 684 OE2 GLU A 52 11.227 9.719 -3.176 1.00 0.00 O ATOM 0 H GLU A 52 8.803 8.621 1.427 1.00 0.00 H new ATOM 0 HA GLU A 52 7.692 10.274 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.441 8.914 -2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.805 10.540 -2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.792 11.237 -0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.417 9.600 -0.792 1.00 0.00 H new ATOM 691 N ARG A 53 5.739 8.230 0.511 1.00 0.00 N ATOM 692 CA ARG A 53 4.382 7.711 0.384 1.00 0.00 C ATOM 693 C ARG A 53 4.297 6.682 -0.740 1.00 0.00 C ATOM 694 O ARG A 53 3.325 6.652 -1.494 1.00 0.00 O ATOM 695 CB ARG A 53 3.399 8.852 0.121 1.00 0.00 C ATOM 696 CG ARG A 53 3.388 9.910 1.212 1.00 0.00 C ATOM 697 CD ARG A 53 2.372 9.584 2.295 1.00 0.00 C ATOM 698 NE ARG A 53 2.691 10.238 3.561 1.00 0.00 N ATOM 699 CZ ARG A 53 1.790 10.499 4.502 1.00 0.00 C ATOM 700 NH1 ARG A 53 0.521 10.161 4.320 1.00 0.00 N ATOM 701 NH2 ARG A 53 2.159 11.097 5.628 1.00 0.00 N ATOM 0 H ARG A 53 6.189 8.022 1.403 1.00 0.00 H new ATOM 0 HA ARG A 53 4.117 7.222 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.649 9.324 -0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.396 8.439 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.381 9.988 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.157 10.882 0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.380 9.895 1.967 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.335 8.505 2.444 1.00 0.00 H new ATOM 0 HE ARG A 53 3.659 10.510 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.235 9.700 3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.169 10.362 5.044 1.00 0.00 H new ATOM 0 HH21 ARG A 53 3.135 11.357 5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.467 11.297 6.350 1.00 0.00 H new ATOM 715 N ARG A 54 5.322 5.843 -0.846 1.00 0.00 N ATOM 716 CA ARG A 54 5.364 4.815 -1.879 1.00 0.00 C ATOM 717 C ARG A 54 5.721 3.457 -1.280 1.00 0.00 C ATOM 718 O ARG A 54 5.972 3.343 -0.081 1.00 0.00 O ATOM 719 CB ARG A 54 6.378 5.190 -2.961 1.00 0.00 C ATOM 720 CG ARG A 54 5.840 6.176 -3.984 1.00 0.00 C ATOM 721 CD ARG A 54 6.646 6.138 -5.273 1.00 0.00 C ATOM 722 NE ARG A 54 5.957 6.812 -6.370 1.00 0.00 N ATOM 723 CZ ARG A 54 6.031 8.120 -6.590 1.00 0.00 C ATOM 724 NH1 ARG A 54 6.759 8.890 -5.794 1.00 0.00 N ATOM 725 NH2 ARG A 54 5.375 8.660 -7.610 1.00 0.00 N ATOM 0 H ARG A 54 6.134 5.855 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 54 4.373 4.746 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.261 5.617 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.699 4.284 -3.476 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.797 5.945 -4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.865 7.183 -3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.615 6.610 -5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.839 5.101 -5.549 1.00 0.00 H new ATOM 0 HE ARG A 54 5.388 6.248 -7.001 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.265 8.479 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.814 9.894 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.814 8.071 -8.225 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.432 9.664 -7.779 1.00 0.00 H new ATOM 739 N ALA A 55 5.740 2.431 -2.124 1.00 0.00 N ATOM 740 CA ALA A 55 6.068 1.082 -1.680 1.00 0.00 C ATOM 741 C ALA A 55 7.166 0.471 -2.543 1.00 0.00 C ATOM 742 O ALA A 55 6.990 0.281 -3.746 1.00 0.00 O ATOM 743 CB ALA A 55 4.826 0.203 -1.702 1.00 0.00 C ATOM 0 H ALA A 55 5.532 2.508 -3.120 1.00 0.00 H new ATOM 0 HA ALA A 55 6.439 1.143 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.085 -0.802 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.071 0.623 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.431 0.157 -2.717 1.00 0.00 H new ATOM 749 N TYR A 56 8.299 0.165 -1.921 1.00 0.00 N ATOM 750 CA TYR A 56 9.428 -0.422 -2.633 1.00 0.00 C ATOM 751 C TYR A 56 9.813 -1.769 -2.029 1.00 0.00 C ATOM 752 O TYR A 56 10.185 -1.854 -0.858 1.00 0.00 O ATOM 753 CB TYR A 56 10.628 0.526 -2.600 1.00 0.00 C ATOM 754 CG TYR A 56 10.457 1.750 -3.472 1.00 0.00 C ATOM 755 CD1 TYR A 56 9.865 2.904 -2.974 1.00 0.00 C ATOM 756 CD2 TYR A 56 10.887 1.751 -4.793 1.00 0.00 C ATOM 757 CE1 TYR A 56 9.706 4.025 -3.767 1.00 0.00 C ATOM 758 CE2 TYR A 56 10.734 2.867 -5.593 1.00 0.00 C ATOM 759 CZ TYR A 56 10.143 4.001 -5.075 1.00 0.00 C ATOM 760 OH TYR A 56 9.987 5.115 -5.869 1.00 0.00 O ATOM 0 H TYR A 56 8.460 0.314 -0.925 1.00 0.00 H new ATOM 0 HA TYR A 56 9.128 -0.581 -3.669 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.801 0.844 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.518 -0.016 -2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 56 9.523 2.926 -1.950 1.00 0.00 H new ATOM 0 HD2 TYR A 56 11.349 0.864 -5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.243 4.914 -3.365 1.00 0.00 H new ATOM 0 HE2 TYR A 56 11.075 2.852 -6.618 1.00 0.00 H new ATOM 0 HH TYR A 56 10.348 4.934 -6.762 1.00 0.00 H new ATOM 770 N CYS A 57 9.721 -2.820 -2.837 1.00 0.00 N ATOM 771 CA CYS A 57 10.059 -4.164 -2.384 1.00 0.00 C ATOM 772 C CYS A 57 11.531 -4.251 -1.991 1.00 0.00 C ATOM 773 O CYS A 57 12.382 -3.588 -2.583 1.00 0.00 O ATOM 774 CB CYS A 57 9.751 -5.186 -3.480 1.00 0.00 C ATOM 775 SG CYS A 57 10.637 -4.889 -5.044 1.00 0.00 S ATOM 0 H CYS A 57 9.415 -2.767 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 57 9.453 -4.388 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.004 -6.181 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.679 -5.181 -3.676 1.00 0.00 H new ATOM 0 HG CYS A 57 9.798 -4.943 -6.035 1.00 0.00 H new ATOM 780 N GLU A 58 11.822 -5.075 -0.989 1.00 0.00 N ATOM 781 CA GLU A 58 13.191 -5.249 -0.517 1.00 0.00 C ATOM 782 C GLU A 58 14.182 -5.144 -1.673 1.00 0.00 C ATOM 783 O GLU A 58 15.165 -4.408 -1.597 1.00 0.00 O ATOM 784 CB GLU A 58 13.346 -6.601 0.181 1.00 0.00 C ATOM 785 CG GLU A 58 14.785 -6.950 0.521 1.00 0.00 C ATOM 786 CD GLU A 58 14.891 -8.121 1.479 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.660 -9.268 1.043 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.206 -7.889 2.665 1.00 0.00 O ATOM 0 H GLU A 58 11.129 -5.632 -0.489 1.00 0.00 H new ATOM 0 HA GLU A 58 13.406 -4.454 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.756 -6.597 1.097 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.934 -7.380 -0.460 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.324 -7.186 -0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.272 -6.080 0.962 1.00 0.00 H new ATOM 795 N GLY A 59 13.916 -5.888 -2.742 1.00 0.00 N ATOM 796 CA GLY A 59 14.794 -5.866 -3.898 1.00 0.00 C ATOM 797 C GLY A 59 15.044 -4.461 -4.409 1.00 0.00 C ATOM 798 O GLY A 59 16.147 -3.931 -4.276 1.00 0.00 O ATOM 0 H GLY A 59 13.109 -6.505 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.746 -6.329 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.356 -6.467 -4.695 1.00 0.00 H new ATOM 802 N CYS A 60 14.017 -3.855 -4.997 1.00 0.00 N ATOM 803 CA CYS A 60 14.131 -2.504 -5.532 1.00 0.00 C ATOM 804 C CYS A 60 14.799 -1.574 -4.524 1.00 0.00 C ATOM 805 O CYS A 60 15.793 -0.917 -4.833 1.00 0.00 O ATOM 806 CB CYS A 60 12.749 -1.963 -5.905 1.00 0.00 C ATOM 807 SG CYS A 60 12.162 -2.489 -7.547 1.00 0.00 S ATOM 0 H CYS A 60 13.097 -4.279 -5.115 1.00 0.00 H new ATOM 0 HA CYS A 60 14.751 -2.545 -6.427 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.029 -2.286 -5.153 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.776 -0.874 -5.873 1.00 0.00 H new ATOM 0 HG CYS A 60 11.234 -3.388 -7.408 1.00 0.00 H new ATOM 812 N TYR A 61 14.245 -1.523 -3.318 1.00 0.00 N ATOM 813 CA TYR A 61 14.785 -0.672 -2.264 1.00 0.00 C ATOM 814 C TYR A 61 16.304 -0.792 -2.192 1.00 0.00 C ATOM 815 O TYR A 61 17.011 0.205 -2.043 1.00 0.00 O ATOM 816 CB TYR A 61 14.168 -1.042 -0.914 1.00 0.00 C ATOM 817 CG TYR A 61 14.665 -0.191 0.233 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.060 1.023 0.535 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.740 -0.600 1.012 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.511 1.804 1.581 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.196 0.175 2.061 1.00 0.00 C ATOM 822 CZ TYR A 61 15.579 1.376 2.342 1.00 0.00 C ATOM 823 OH TYR A 61 16.032 2.150 3.385 1.00 0.00 O ATOM 0 H TYR A 61 13.422 -2.061 -3.046 1.00 0.00 H new ATOM 0 HA TYR A 61 14.531 0.361 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.084 -0.948 -0.982 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.385 -2.088 -0.700 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.223 1.361 -0.058 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.227 -1.539 0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.030 2.745 1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.032 -0.158 2.658 1.00 0.00 H new ATOM 0 HH TYR A 61 16.789 1.704 3.819 1.00 0.00 H new ATOM 833 N VAL A 62 16.800 -2.021 -2.298 1.00 0.00 N ATOM 834 CA VAL A 62 18.235 -2.273 -2.247 1.00 0.00 C ATOM 835 C VAL A 62 18.923 -1.792 -3.519 1.00 0.00 C ATOM 836 O VAL A 62 20.013 -1.222 -3.469 1.00 0.00 O ATOM 837 CB VAL A 62 18.534 -3.771 -2.050 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.035 -4.017 -2.023 1.00 0.00 C ATOM 839 CG2 VAL A 62 17.880 -4.282 -0.775 1.00 0.00 C ATOM 0 H VAL A 62 16.229 -2.857 -2.420 1.00 0.00 H new ATOM 0 HA VAL A 62 18.624 -1.717 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 62 18.114 -4.321 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.227 -5.081 -1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.474 -3.690 -2.965 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.481 -3.457 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.102 -5.342 -0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.268 -3.728 0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.801 -4.142 -0.838 1.00 0.00 H new ATOM 849 N ALA A 63 18.280 -2.024 -4.658 1.00 0.00 N ATOM 850 CA ALA A 63 18.829 -1.612 -5.944 1.00 0.00 C ATOM 851 C ALA A 63 18.961 -0.095 -6.023 1.00 0.00 C ATOM 852 O ALA A 63 19.923 0.427 -6.588 1.00 0.00 O ATOM 853 CB ALA A 63 17.958 -2.128 -7.080 1.00 0.00 C ATOM 0 H ALA A 63 17.377 -2.496 -4.717 1.00 0.00 H new ATOM 0 HA ALA A 63 19.825 -2.043 -6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.380 -1.813 -8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.919 -3.217 -7.043 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.950 -1.725 -6.978 1.00 0.00 H new ATOM 859 N THR A 64 17.987 0.610 -5.454 1.00 0.00 N ATOM 860 CA THR A 64 17.994 2.067 -5.462 1.00 0.00 C ATOM 861 C THR A 64 19.198 2.616 -4.706 1.00 0.00 C ATOM 862 O THR A 64 19.886 3.519 -5.185 1.00 0.00 O ATOM 863 CB THR A 64 16.707 2.638 -4.838 1.00 0.00 C ATOM 864 OG1 THR A 64 16.611 2.243 -3.465 1.00 0.00 O ATOM 865 CG2 THR A 64 15.478 2.158 -5.596 1.00 0.00 C ATOM 0 H THR A 64 17.184 0.195 -4.982 1.00 0.00 H new ATOM 0 HA THR A 64 18.052 2.377 -6.506 1.00 0.00 H new ATOM 0 HB THR A 64 16.751 3.725 -4.901 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.913 1.316 -3.370 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.582 2.574 -5.137 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.540 2.486 -6.634 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.431 1.070 -5.561 1.00 0.00 H new ATOM 873 N LEU A 65 19.450 2.065 -3.524 1.00 0.00 N ATOM 874 CA LEU A 65 20.574 2.499 -2.701 1.00 0.00 C ATOM 875 C LEU A 65 21.853 2.585 -3.528 1.00 0.00 C ATOM 876 O LEU A 65 22.568 3.586 -3.479 1.00 0.00 O ATOM 877 CB LEU A 65 20.775 1.537 -1.529 1.00 0.00 C ATOM 878 CG LEU A 65 19.619 1.444 -0.532 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.853 0.308 0.452 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.444 2.763 0.206 1.00 0.00 C ATOM 0 H LEU A 65 18.891 1.317 -3.114 1.00 0.00 H new ATOM 0 HA LEU A 65 20.346 3.492 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.963 0.541 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.672 1.838 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 65 18.703 1.236 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 65 19.020 0.257 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.928 -0.634 -0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.779 0.486 1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.617 2.678 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.360 3.001 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.230 3.555 -0.511 1.00 0.00 H new ATOM 892 N GLU A 66 22.133 1.531 -4.287 1.00 0.00 N ATOM 893 CA GLU A 66 23.325 1.489 -5.126 1.00 0.00 C ATOM 894 C GLU A 66 23.605 2.857 -5.741 1.00 0.00 C ATOM 895 O GLU A 66 24.748 3.313 -5.772 1.00 0.00 O ATOM 896 CB GLU A 66 23.162 0.444 -6.231 1.00 0.00 C ATOM 897 CG GLU A 66 23.595 -0.953 -5.817 1.00 0.00 C ATOM 898 CD GLU A 66 22.873 -1.443 -4.577 1.00 0.00 C ATOM 899 OE1 GLU A 66 23.246 -1.015 -3.465 1.00 0.00 O ATOM 900 OE2 GLU A 66 21.936 -2.256 -4.719 1.00 0.00 O ATOM 0 H GLU A 66 21.551 0.695 -4.338 1.00 0.00 H new ATOM 0 HA GLU A 66 24.171 1.212 -4.497 1.00 0.00 H new ATOM 0 HB2 GLU A 66 22.117 0.415 -6.540 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.743 0.753 -7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 66 23.410 -1.645 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 66 24.669 -0.957 -5.633 1.00 0.00 H new