USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 488 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 51 MET CE :methyl -163:sc= -0.0751 (180deg=-0.46) USER MOD Set 1.2: A 71 HIS : no HE2:sc= 0.093 K(o=0.018,f=-0.72) USER MOD Single : A 8 SER OG : rot 180:sc= 0.098 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.379 K(o=-0.38,f=-2.5!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.318 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl 163:sc= -0.126 (180deg=-0.388) USER MOD Single : A 37 THR OG1 : rot 81:sc= 0.853 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 154:sc= -0.136 (180deg=-0.696) USER MOD Single : A 44 THR OG1 : rot 180:sc=0.000648 USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 64 ASN : amide:sc= -0.469 K(o=-0.47,f=0.24) USER MOD Single : A 65 TYR OH : rot -165:sc= 0.427 USER MOD Single : A 70 GLN : amide:sc= -0.054 K(o=-0.054,f=-0.56) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -76:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 -0.841 17.500 0.936 1.00 0.00 N ATOM 111 CA SER A 8 -1.601 17.308 -0.282 1.00 0.00 C ATOM 112 C SER A 8 -1.293 15.921 -0.833 1.00 0.00 C ATOM 113 O SER A 8 -0.648 15.113 -0.157 1.00 0.00 O ATOM 114 CB SER A 8 -1.211 18.395 -1.299 1.00 0.00 C ATOM 115 OG SER A 8 -2.165 18.520 -2.342 1.00 0.00 O ATOM 0 HA SER A 8 -2.670 17.386 -0.084 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.109 19.351 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.237 18.158 -1.726 1.00 0.00 H new ATOM 0 HG SER A 8 -1.880 19.222 -2.964 1.00 0.00 H new ATOM 121 N GLU A 9 -1.726 15.665 -2.066 1.00 0.00 N ATOM 122 CA GLU A 9 -1.409 14.431 -2.774 1.00 0.00 C ATOM 123 C GLU A 9 0.080 14.382 -3.153 1.00 0.00 C ATOM 124 O GLU A 9 0.614 13.306 -3.366 1.00 0.00 O ATOM 125 CB GLU A 9 -2.290 14.294 -4.022 1.00 0.00 C ATOM 126 CG GLU A 9 -2.116 15.413 -5.042 1.00 0.00 C ATOM 127 CD GLU A 9 -3.029 15.256 -6.237 1.00 0.00 C ATOM 128 OE1 GLU A 9 -2.838 14.308 -7.022 1.00 0.00 O ATOM 129 OE2 GLU A 9 -3.944 16.089 -6.398 1.00 0.00 O ATOM 0 H GLU A 9 -2.307 16.310 -2.601 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.613 13.592 -2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.070 13.342 -4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.335 14.260 -3.712 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.313 16.371 -4.562 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.080 15.433 -5.381 1.00 0.00 H new ATOM 136 N GLU A 10 0.723 15.571 -3.211 1.00 0.00 N ATOM 137 CA GLU A 10 2.168 15.725 -3.456 1.00 0.00 C ATOM 138 C GLU A 10 3.007 14.981 -2.404 1.00 0.00 C ATOM 139 O GLU A 10 3.978 14.296 -2.738 1.00 0.00 O ATOM 140 CB GLU A 10 2.510 17.225 -3.451 1.00 0.00 C ATOM 141 CG GLU A 10 3.975 17.559 -3.698 1.00 0.00 C ATOM 142 CD GLU A 10 4.403 17.364 -5.142 1.00 0.00 C ATOM 143 OE1 GLU A 10 4.580 16.213 -5.573 1.00 0.00 O ATOM 144 OE2 GLU A 10 4.571 18.369 -5.849 1.00 0.00 O ATOM 0 H GLU A 10 0.241 16.461 -3.086 1.00 0.00 H new ATOM 0 HA GLU A 10 2.409 15.286 -4.424 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.908 17.721 -4.213 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.216 17.645 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.158 18.594 -3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.596 16.935 -3.055 1.00 0.00 H new ATOM 151 N GLU A 11 2.581 15.089 -1.146 1.00 0.00 N ATOM 152 CA GLU A 11 3.216 14.408 -0.014 1.00 0.00 C ATOM 153 C GLU A 11 3.074 12.890 -0.106 1.00 0.00 C ATOM 154 O GLU A 11 3.930 12.134 0.364 1.00 0.00 O ATOM 155 CB GLU A 11 2.571 14.895 1.282 1.00 0.00 C ATOM 156 CG GLU A 11 2.972 16.301 1.677 1.00 0.00 C ATOM 157 CD GLU A 11 4.412 16.388 2.139 1.00 0.00 C ATOM 158 OE1 GLU A 11 5.321 16.360 1.292 1.00 0.00 O ATOM 159 OE2 GLU A 11 4.640 16.460 3.359 1.00 0.00 O ATOM 0 H GLU A 11 1.777 15.657 -0.879 1.00 0.00 H new ATOM 0 HA GLU A 11 4.280 14.644 -0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.487 14.854 1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.838 14.212 2.088 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.826 16.969 0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.317 16.651 2.474 1.00 0.00 H new ATOM 166 N ILE A 12 1.992 12.469 -0.744 1.00 0.00 N ATOM 167 CA ILE A 12 1.618 11.069 -0.824 1.00 0.00 C ATOM 168 C ILE A 12 2.337 10.376 -1.992 1.00 0.00 C ATOM 169 O ILE A 12 2.523 9.173 -1.971 1.00 0.00 O ATOM 170 CB ILE A 12 0.074 10.913 -0.970 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.692 11.844 0.004 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.347 9.466 -0.758 1.00 0.00 C ATOM 173 CD1 ILE A 12 -0.347 11.679 1.472 1.00 0.00 C ATOM 0 H ILE A 12 1.346 13.096 -1.224 1.00 0.00 H new ATOM 0 HA ILE A 12 1.926 10.588 0.104 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.185 11.208 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.500 12.878 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.761 11.672 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.429 9.382 -0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.141 8.833 -1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.055 9.145 0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.938 12.376 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.568 10.659 1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.713 11.883 1.622 1.00 0.00 H new ATOM 185 N ARG A 13 2.774 11.164 -2.986 1.00 0.00 N ATOM 186 CA ARG A 13 3.504 10.645 -4.158 1.00 0.00 C ATOM 187 C ARG A 13 4.859 10.067 -3.755 1.00 0.00 C ATOM 188 O ARG A 13 5.271 9.014 -4.255 1.00 0.00 O ATOM 189 CB ARG A 13 3.728 11.758 -5.184 1.00 0.00 C ATOM 190 CG ARG A 13 2.449 12.379 -5.693 1.00 0.00 C ATOM 191 CD ARG A 13 2.681 13.707 -6.380 1.00 0.00 C ATOM 192 NE ARG A 13 2.773 13.599 -7.831 1.00 0.00 N ATOM 193 CZ ARG A 13 2.737 14.650 -8.658 1.00 0.00 C ATOM 194 NH1 ARG A 13 2.742 15.889 -8.177 1.00 0.00 N ATOM 195 NH2 ARG A 13 2.729 14.460 -9.967 1.00 0.00 N ATOM 0 H ARG A 13 2.633 12.174 -3.003 1.00 0.00 H new ATOM 0 HA ARG A 13 2.896 9.854 -4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.346 12.536 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.287 11.355 -6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.968 11.693 -6.390 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.761 12.520 -4.859 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.868 14.387 -6.124 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.600 14.150 -5.997 1.00 0.00 H new ATOM 0 HE ARG A 13 2.870 12.669 -8.239 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.774 16.045 -7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.714 16.684 -8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.750 13.513 -10.345 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.702 15.261 -10.598 1.00 0.00 H new ATOM 209 N GLU A 14 5.526 10.751 -2.817 1.00 0.00 N ATOM 210 CA GLU A 14 6.827 10.316 -2.330 1.00 0.00 C ATOM 211 C GLU A 14 6.681 9.192 -1.294 1.00 0.00 C ATOM 212 O GLU A 14 7.584 8.383 -1.131 1.00 0.00 O ATOM 213 CB GLU A 14 7.599 11.495 -1.731 1.00 0.00 C ATOM 214 CG GLU A 14 9.063 11.181 -1.483 1.00 0.00 C ATOM 215 CD GLU A 14 9.785 12.272 -0.741 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.305 13.191 -1.393 1.00 0.00 O ATOM 217 OE2 GLU A 14 9.859 12.193 0.498 1.00 0.00 O ATOM 0 H GLU A 14 5.180 11.607 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 14 7.389 9.925 -3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.525 12.350 -2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.132 11.788 -0.791 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.138 10.253 -0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.559 11.011 -2.439 1.00 0.00 H new ATOM 224 N ALA A 15 5.538 9.124 -0.616 1.00 0.00 N ATOM 225 CA ALA A 15 5.274 8.046 0.345 1.00 0.00 C ATOM 226 C ALA A 15 4.863 6.758 -0.373 1.00 0.00 C ATOM 227 O ALA A 15 5.158 5.663 0.092 1.00 0.00 O ATOM 228 CB ALA A 15 4.197 8.467 1.335 1.00 0.00 C ATOM 0 H ALA A 15 4.779 9.799 -0.711 1.00 0.00 H new ATOM 0 HA ALA A 15 6.196 7.850 0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.014 7.656 2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.528 9.352 1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.277 8.695 0.797 1.00 0.00 H new ATOM 234 N PHE A 16 4.224 6.916 -1.532 1.00 0.00 N ATOM 235 CA PHE A 16 3.721 5.808 -2.340 1.00 0.00 C ATOM 236 C PHE A 16 4.861 4.947 -2.894 1.00 0.00 C ATOM 237 O PHE A 16 4.752 3.723 -2.948 1.00 0.00 O ATOM 238 CB PHE A 16 2.880 6.374 -3.497 1.00 0.00 C ATOM 239 CG PHE A 16 2.264 5.338 -4.388 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.226 4.556 -3.933 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.725 5.149 -5.682 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.661 3.598 -4.738 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.161 4.190 -6.493 1.00 0.00 C ATOM 244 CZ PHE A 16 1.126 3.417 -6.018 1.00 0.00 C ATOM 0 H PHE A 16 4.039 7.832 -1.941 1.00 0.00 H new ATOM 0 HA PHE A 16 3.108 5.169 -1.705 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.086 6.995 -3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.511 7.026 -4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.851 4.698 -2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.533 5.759 -6.057 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.148 2.987 -4.365 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.529 4.045 -7.498 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.678 2.667 -6.653 1.00 0.00 H new ATOM 254 N ARG A 17 5.962 5.602 -3.268 1.00 0.00 N ATOM 255 CA ARG A 17 7.096 4.918 -3.896 1.00 0.00 C ATOM 256 C ARG A 17 7.956 4.136 -2.882 1.00 0.00 C ATOM 257 O ARG A 17 8.768 3.304 -3.278 1.00 0.00 O ATOM 258 CB ARG A 17 7.941 5.925 -4.719 1.00 0.00 C ATOM 259 CG ARG A 17 8.505 7.106 -3.936 1.00 0.00 C ATOM 260 CD ARG A 17 9.882 6.817 -3.353 1.00 0.00 C ATOM 261 NE ARG A 17 10.264 7.778 -2.324 1.00 0.00 N ATOM 262 CZ ARG A 17 11.518 7.999 -1.922 1.00 0.00 C ATOM 263 NH1 ARG A 17 12.536 7.389 -2.525 1.00 0.00 N ATOM 264 NH2 ARG A 17 11.750 8.837 -0.932 1.00 0.00 N ATOM 0 H ARG A 17 6.093 6.606 -3.147 1.00 0.00 H new ATOM 0 HA ARG A 17 6.692 4.170 -4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.770 5.387 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.324 6.311 -5.531 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.567 7.975 -4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.819 7.363 -3.129 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.891 5.813 -2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.622 6.832 -4.153 1.00 0.00 H new ATOM 0 HE ARG A 17 9.521 8.319 -1.881 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.360 6.748 -3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.492 7.562 -2.213 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.973 9.314 -0.475 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.707 9.008 -0.622 1.00 0.00 H new ATOM 278 N VAL A 18 7.787 4.421 -1.580 1.00 0.00 N ATOM 279 CA VAL A 18 8.497 3.675 -0.521 1.00 0.00 C ATOM 280 C VAL A 18 7.723 2.414 -0.188 1.00 0.00 C ATOM 281 O VAL A 18 8.303 1.387 0.169 1.00 0.00 O ATOM 282 CB VAL A 18 8.659 4.451 0.813 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.980 4.112 1.492 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.514 5.931 0.636 1.00 0.00 C ATOM 0 H VAL A 18 7.170 5.156 -1.235 1.00 0.00 H new ATOM 0 HA VAL A 18 9.490 3.481 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 18 7.846 4.127 1.463 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.064 4.671 2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.016 3.044 1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.807 4.378 0.833 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.636 6.426 1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.275 6.291 -0.056 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.525 6.154 0.236 1.00 0.00 H new ATOM 294 N PHE A 19 6.404 2.510 -0.298 1.00 0.00 N ATOM 295 CA PHE A 19 5.541 1.406 0.037 1.00 0.00 C ATOM 296 C PHE A 19 5.438 0.402 -1.118 1.00 0.00 C ATOM 297 O PHE A 19 5.210 -0.790 -0.902 1.00 0.00 O ATOM 298 CB PHE A 19 4.164 1.905 0.472 1.00 0.00 C ATOM 299 CG PHE A 19 4.122 2.357 1.908 1.00 0.00 C ATOM 300 CD1 PHE A 19 3.922 1.442 2.923 1.00 0.00 C ATOM 301 CD2 PHE A 19 4.293 3.685 2.243 1.00 0.00 C ATOM 302 CE1 PHE A 19 3.888 1.844 4.243 1.00 0.00 C ATOM 303 CE2 PHE A 19 4.262 4.097 3.558 1.00 0.00 C ATOM 304 CZ PHE A 19 4.060 3.175 4.561 1.00 0.00 C ATOM 0 H PHE A 19 5.916 3.347 -0.618 1.00 0.00 H new ATOM 0 HA PHE A 19 5.986 0.878 0.881 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.865 2.733 -0.171 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.434 1.109 0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.790 0.398 2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.454 4.413 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.727 1.117 5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.396 5.141 3.801 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.036 3.493 5.593 1.00 0.00 H new ATOM 314 N ASP A 20 5.619 0.901 -2.344 1.00 0.00 N ATOM 315 CA ASP A 20 5.760 0.046 -3.513 1.00 0.00 C ATOM 316 C ASP A 20 7.220 -0.393 -3.644 1.00 0.00 C ATOM 317 O ASP A 20 8.099 0.408 -3.965 1.00 0.00 O ATOM 318 CB ASP A 20 5.297 0.737 -4.807 1.00 0.00 C ATOM 319 CG ASP A 20 5.126 -0.243 -5.969 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.921 -1.163 -6.126 1.00 0.00 O ATOM 321 OD2 ASP A 20 4.185 -0.127 -6.732 1.00 0.00 O ATOM 0 H ASP A 20 5.671 1.899 -2.547 1.00 0.00 H new ATOM 0 HA ASP A 20 5.116 -0.822 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.351 1.246 -4.624 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.022 1.502 -5.085 1.00 0.00 H new ATOM 326 N LYS A 21 7.450 -1.676 -3.393 1.00 0.00 N ATOM 327 CA LYS A 21 8.787 -2.266 -3.402 1.00 0.00 C ATOM 328 C LYS A 21 9.392 -2.456 -4.803 1.00 0.00 C ATOM 329 O LYS A 21 10.617 -2.506 -4.946 1.00 0.00 O ATOM 330 CB LYS A 21 8.749 -3.617 -2.679 1.00 0.00 C ATOM 331 CG LYS A 21 8.725 -3.526 -1.151 1.00 0.00 C ATOM 332 CD LYS A 21 10.131 -3.510 -0.539 1.00 0.00 C ATOM 333 CE LYS A 21 10.920 -2.254 -0.899 1.00 0.00 C ATOM 334 NZ LYS A 21 12.317 -2.319 -0.445 1.00 0.00 N ATOM 0 H LYS A 21 6.710 -2.343 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 21 9.434 -1.554 -2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.868 -4.166 -3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.619 -4.200 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.193 -2.623 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.167 -4.372 -0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.051 -3.584 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.680 -4.388 -0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.898 -2.112 -1.980 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.436 -1.385 -0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.810 -1.444 -0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.341 -2.427 0.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.789 -3.132 -0.889 1.00 0.00 H new ATOM 348 N ASP A 22 8.548 -2.553 -5.819 1.00 0.00 N ATOM 349 CA ASP A 22 8.991 -2.905 -7.175 1.00 0.00 C ATOM 350 C ASP A 22 8.826 -1.754 -8.178 1.00 0.00 C ATOM 351 O ASP A 22 9.356 -1.815 -9.287 1.00 0.00 O ATOM 352 CB ASP A 22 8.235 -4.147 -7.667 1.00 0.00 C ATOM 353 CG ASP A 22 6.727 -4.055 -7.458 1.00 0.00 C ATOM 354 OD1 ASP A 22 6.067 -3.253 -8.120 1.00 0.00 O ATOM 355 OD2 ASP A 22 6.189 -4.769 -6.609 1.00 0.00 O ATOM 0 H ASP A 22 7.544 -2.393 -5.737 1.00 0.00 H new ATOM 0 HA ASP A 22 10.058 -3.118 -7.115 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.440 -4.293 -8.728 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.615 -5.026 -7.145 1.00 0.00 H new ATOM 360 N GLY A 23 8.105 -0.717 -7.771 1.00 0.00 N ATOM 361 CA GLY A 23 7.858 0.447 -8.613 1.00 0.00 C ATOM 362 C GLY A 23 6.937 0.182 -9.810 1.00 0.00 C ATOM 363 O GLY A 23 7.251 0.607 -10.918 1.00 0.00 O ATOM 0 H GLY A 23 7.675 -0.659 -6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.420 1.236 -8.001 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.813 0.822 -8.981 1.00 0.00 H new ATOM 367 N ASN A 24 5.805 -0.511 -9.602 1.00 0.00 N ATOM 368 CA ASN A 24 4.847 -0.742 -10.704 1.00 0.00 C ATOM 369 C ASN A 24 3.629 0.180 -10.608 1.00 0.00 C ATOM 370 O ASN A 24 2.856 0.296 -11.560 1.00 0.00 O ATOM 371 CB ASN A 24 4.398 -2.224 -10.806 1.00 0.00 C ATOM 372 CG ASN A 24 3.434 -2.708 -9.713 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.498 -2.299 -8.559 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.537 -3.606 -10.078 1.00 0.00 N ATOM 0 H ASN A 24 5.532 -0.914 -8.705 1.00 0.00 H new ATOM 0 HA ASN A 24 5.386 -0.500 -11.620 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.923 -2.374 -11.775 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.286 -2.855 -10.786 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.877 -3.975 -9.393 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.504 -3.930 -11.044 1.00 0.00 H new ATOM 381 N GLY A 25 3.465 0.826 -9.459 1.00 0.00 N ATOM 382 CA GLY A 25 2.328 1.698 -9.245 1.00 0.00 C ATOM 383 C GLY A 25 1.199 1.004 -8.511 1.00 0.00 C ATOM 384 O GLY A 25 0.062 1.453 -8.558 1.00 0.00 O ATOM 0 H GLY A 25 4.105 0.760 -8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.645 2.571 -8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.965 2.060 -10.207 1.00 0.00 H new ATOM 388 N TYR A 26 1.527 -0.091 -7.834 1.00 0.00 N ATOM 389 CA TYR A 26 0.569 -0.892 -7.078 1.00 0.00 C ATOM 390 C TYR A 26 1.230 -1.447 -5.826 1.00 0.00 C ATOM 391 O TYR A 26 2.296 -2.052 -5.906 1.00 0.00 O ATOM 392 CB TYR A 26 0.087 -2.092 -7.900 1.00 0.00 C ATOM 393 CG TYR A 26 -0.879 -1.797 -9.022 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.239 -1.807 -8.797 1.00 0.00 C ATOM 395 CD2 TYR A 26 -0.427 -1.535 -10.307 1.00 0.00 C ATOM 396 CE1 TYR A 26 -3.130 -1.564 -9.810 1.00 0.00 C ATOM 397 CE2 TYR A 26 -1.313 -1.284 -11.330 1.00 0.00 C ATOM 398 CZ TYR A 26 -2.666 -1.298 -11.074 1.00 0.00 C ATOM 399 OH TYR A 26 -3.562 -1.038 -12.081 1.00 0.00 O ATOM 0 H TYR A 26 2.480 -0.453 -7.794 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.271 -0.244 -6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.960 -2.588 -8.324 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.385 -2.802 -7.222 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.610 -2.010 -7.803 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.634 -1.528 -10.507 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.192 -1.582 -9.614 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.950 -1.078 -12.326 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.076 -0.868 -12.915 1.00 0.00 H new ATOM 409 N ILE A 27 0.591 -1.275 -4.685 1.00 0.00 N ATOM 410 CA ILE A 27 1.071 -1.849 -3.437 1.00 0.00 C ATOM 411 C ILE A 27 0.241 -3.084 -3.112 1.00 0.00 C ATOM 412 O ILE A 27 -0.909 -2.975 -2.694 1.00 0.00 O ATOM 413 CB ILE A 27 0.981 -0.847 -2.253 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.625 0.496 -2.624 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.656 -1.428 -1.008 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.277 1.621 -1.674 1.00 0.00 C ATOM 0 H ILE A 27 -0.271 -0.737 -4.594 1.00 0.00 H new ATOM 0 HA ILE A 27 2.122 -2.106 -3.570 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.073 -0.675 -2.034 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.708 0.375 -2.648 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.312 0.773 -3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.584 -0.713 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.160 -2.356 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.706 -1.629 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.768 2.538 -2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.197 1.770 -1.667 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.615 1.366 -0.669 1.00 0.00 H new ATOM 428 N SER A 28 0.817 -4.255 -3.329 1.00 0.00 N ATOM 429 CA SER A 28 0.125 -5.497 -3.043 1.00 0.00 C ATOM 430 C SER A 28 0.301 -5.886 -1.569 1.00 0.00 C ATOM 431 O SER A 28 1.009 -5.210 -0.815 1.00 0.00 O ATOM 432 CB SER A 28 0.632 -6.610 -3.968 1.00 0.00 C ATOM 433 OG SER A 28 2.019 -6.834 -3.801 1.00 0.00 O ATOM 0 H SER A 28 1.760 -4.370 -3.701 1.00 0.00 H new ATOM 0 HA SER A 28 -0.940 -5.355 -3.228 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.087 -7.531 -3.763 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.428 -6.343 -5.005 1.00 0.00 H new ATOM 0 HG SER A 28 2.310 -7.550 -4.404 1.00 0.00 H new ATOM 439 N ALA A 29 -0.340 -6.985 -1.174 1.00 0.00 N ATOM 440 CA ALA A 29 -0.265 -7.490 0.195 1.00 0.00 C ATOM 441 C ALA A 29 1.101 -8.114 0.499 1.00 0.00 C ATOM 442 O ALA A 29 1.492 -8.214 1.652 1.00 0.00 O ATOM 443 CB ALA A 29 -1.386 -8.484 0.460 1.00 0.00 C ATOM 0 H ALA A 29 -0.924 -7.548 -1.792 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.388 -6.640 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.314 -8.849 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.349 -7.993 0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.300 -9.323 -0.231 1.00 0.00 H new ATOM 449 N ALA A 30 1.828 -8.521 -0.545 1.00 0.00 N ATOM 450 CA ALA A 30 3.185 -9.033 -0.382 1.00 0.00 C ATOM 451 C ALA A 30 4.176 -7.881 -0.188 1.00 0.00 C ATOM 452 O ALA A 30 5.144 -8.006 0.566 1.00 0.00 O ATOM 453 CB ALA A 30 3.578 -9.880 -1.580 1.00 0.00 C ATOM 0 H ALA A 30 1.497 -8.505 -1.510 1.00 0.00 H new ATOM 0 HA ALA A 30 3.213 -9.661 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.592 -10.255 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.890 -10.721 -1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.534 -9.274 -2.485 1.00 0.00 H new ATOM 459 N GLU A 31 3.896 -6.753 -0.850 1.00 0.00 N ATOM 460 CA GLU A 31 4.740 -5.561 -0.774 1.00 0.00 C ATOM 461 C GLU A 31 4.599 -4.844 0.558 1.00 0.00 C ATOM 462 O GLU A 31 5.600 -4.533 1.192 1.00 0.00 O ATOM 463 CB GLU A 31 4.391 -4.592 -1.884 1.00 0.00 C ATOM 464 CG GLU A 31 4.726 -5.104 -3.259 1.00 0.00 C ATOM 465 CD GLU A 31 4.293 -4.147 -4.325 1.00 0.00 C ATOM 466 OE1 GLU A 31 4.767 -3.011 -4.321 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.502 -4.526 -5.210 1.00 0.00 O ATOM 0 H GLU A 31 3.080 -6.643 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 31 5.770 -5.901 -0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.325 -4.369 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.920 -3.654 -1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.801 -5.271 -3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.242 -6.068 -3.417 1.00 0.00 H new ATOM 474 N LEU A 32 3.348 -4.614 0.980 1.00 0.00 N ATOM 475 CA LEU A 32 3.047 -3.921 2.236 1.00 0.00 C ATOM 476 C LEU A 32 3.503 -4.750 3.442 1.00 0.00 C ATOM 477 O LEU A 32 3.910 -4.191 4.459 1.00 0.00 O ATOM 478 CB LEU A 32 1.543 -3.623 2.332 1.00 0.00 C ATOM 479 CG LEU A 32 1.116 -2.735 3.511 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.685 -1.334 3.359 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.396 -2.679 3.631 1.00 0.00 C ATOM 0 H LEU A 32 2.519 -4.903 0.460 1.00 0.00 H new ATOM 0 HA LEU A 32 3.595 -2.979 2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.226 -3.144 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.007 -4.570 2.401 1.00 0.00 H new ATOM 0 HG LEU A 32 1.515 -3.176 4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.371 -0.720 4.204 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.773 -1.384 3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.319 -0.891 2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.671 -2.044 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.819 -2.269 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.786 -3.684 3.792 1.00 0.00 H new ATOM 493 N ARG A 33 3.460 -6.081 3.294 1.00 0.00 N ATOM 494 CA ARG A 33 3.952 -7.009 4.316 1.00 0.00 C ATOM 495 C ARG A 33 5.453 -6.840 4.514 1.00 0.00 C ATOM 496 O ARG A 33 5.929 -6.763 5.644 1.00 0.00 O ATOM 497 CB ARG A 33 3.675 -8.446 3.892 1.00 0.00 C ATOM 498 CG ARG A 33 3.663 -9.432 5.035 1.00 0.00 C ATOM 499 CD ARG A 33 3.688 -10.856 4.534 1.00 0.00 C ATOM 500 NE ARG A 33 5.031 -11.266 4.123 1.00 0.00 N ATOM 501 CZ ARG A 33 5.578 -12.450 4.412 1.00 0.00 C ATOM 502 NH1 ARG A 33 4.865 -13.399 5.024 1.00 0.00 N ATOM 503 NH2 ARG A 33 6.832 -12.694 4.063 1.00 0.00 N ATOM 0 H ARG A 33 3.084 -6.541 2.465 1.00 0.00 H new ATOM 0 HA ARG A 33 3.435 -6.789 5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.712 -8.484 3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.431 -8.753 3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.525 -9.256 5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.773 -9.275 5.644 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.329 -11.523 5.318 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.004 -10.957 3.691 1.00 0.00 H new ATOM 0 HE ARG A 33 5.586 -10.604 3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.892 -13.224 5.276 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.293 -14.299 5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.374 -11.980 3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.256 -13.596 4.281 1.00 0.00 H new ATOM 517 N HIS A 34 6.172 -6.739 3.392 1.00 0.00 N ATOM 518 CA HIS A 34 7.624 -6.649 3.392 1.00 0.00 C ATOM 519 C HIS A 34 8.098 -5.301 3.955 1.00 0.00 C ATOM 520 O HIS A 34 9.107 -5.255 4.653 1.00 0.00 O ATOM 521 CB HIS A 34 8.167 -6.852 1.968 1.00 0.00 C ATOM 522 CG HIS A 34 9.593 -7.321 1.921 1.00 0.00 C ATOM 523 ND1 HIS A 34 9.933 -8.646 1.777 1.00 0.00 N ATOM 524 CD2 HIS A 34 10.764 -6.642 1.987 1.00 0.00 C ATOM 525 CE1 HIS A 34 11.246 -8.765 1.767 1.00 0.00 C ATOM 526 NE2 HIS A 34 11.774 -7.563 1.889 1.00 0.00 N ATOM 0 H HIS A 34 5.757 -6.718 2.460 1.00 0.00 H new ATOM 0 HA HIS A 34 8.012 -7.437 4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.539 -7.577 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.086 -5.912 1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.880 -5.574 2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.796 -9.690 1.675 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.772 -7.353 1.907 1.00 0.00 H new ATOM 535 N VAL A 35 7.355 -4.225 3.659 1.00 0.00 N ATOM 536 CA VAL A 35 7.683 -2.873 4.140 1.00 0.00 C ATOM 537 C VAL A 35 7.522 -2.777 5.665 1.00 0.00 C ATOM 538 O VAL A 35 8.401 -2.256 6.341 1.00 0.00 O ATOM 539 CB VAL A 35 6.824 -1.774 3.434 1.00 0.00 C ATOM 540 CG1 VAL A 35 7.105 -0.376 3.987 1.00 0.00 C ATOM 541 CG2 VAL A 35 7.077 -1.775 1.935 1.00 0.00 C ATOM 0 H VAL A 35 6.514 -4.265 3.083 1.00 0.00 H new ATOM 0 HA VAL A 35 8.727 -2.691 3.885 1.00 0.00 H new ATOM 0 HB VAL A 35 5.781 -2.018 3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.485 0.353 3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.874 -0.353 5.052 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.156 -0.130 3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.469 -1.003 1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.131 -1.575 1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.812 -2.748 1.522 1.00 0.00 H new ATOM 551 N MET A 36 6.430 -3.335 6.197 1.00 0.00 N ATOM 552 CA MET A 36 6.147 -3.277 7.642 1.00 0.00 C ATOM 553 C MET A 36 7.118 -4.132 8.457 1.00 0.00 C ATOM 554 O MET A 36 7.477 -3.774 9.578 1.00 0.00 O ATOM 555 CB MET A 36 4.723 -3.729 7.932 1.00 0.00 C ATOM 556 CG MET A 36 3.653 -2.834 7.338 1.00 0.00 C ATOM 557 SD MET A 36 3.729 -1.144 7.941 1.00 0.00 S ATOM 558 CE MET A 36 2.313 -0.450 7.102 1.00 0.00 C ATOM 0 H MET A 36 5.726 -3.833 5.652 1.00 0.00 H new ATOM 0 HA MET A 36 6.273 -2.236 7.941 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.589 -4.740 7.548 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.582 -3.777 9.012 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.753 -2.830 6.253 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.672 -3.251 7.566 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.030 0.488 7.580 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.564 -0.263 6.058 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.479 -1.150 7.155 1.00 0.00 H new ATOM 568 N THR A 37 7.542 -5.254 7.877 1.00 0.00 N ATOM 569 CA THR A 37 8.534 -6.141 8.497 1.00 0.00 C ATOM 570 C THR A 37 9.939 -5.499 8.476 1.00 0.00 C ATOM 571 O THR A 37 10.721 -5.668 9.415 1.00 0.00 O ATOM 572 CB THR A 37 8.542 -7.519 7.788 1.00 0.00 C ATOM 573 OG1 THR A 37 7.223 -8.081 7.820 1.00 0.00 O ATOM 574 CG2 THR A 37 9.508 -8.500 8.437 1.00 0.00 C ATOM 0 H THR A 37 7.211 -5.576 6.967 1.00 0.00 H new ATOM 0 HA THR A 37 8.255 -6.293 9.540 1.00 0.00 H new ATOM 0 HB THR A 37 8.871 -7.352 6.762 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.683 -7.689 7.102 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.476 -9.450 7.903 1.00 0.00 H new ATOM 0 HG22 THR A 37 10.519 -8.095 8.397 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.222 -8.659 9.477 1.00 0.00 H new ATOM 582 N ASN A 38 10.219 -4.732 7.413 1.00 0.00 N ATOM 583 CA ASN A 38 11.454 -3.935 7.287 1.00 0.00 C ATOM 584 C ASN A 38 11.516 -2.836 8.354 1.00 0.00 C ATOM 585 O ASN A 38 12.582 -2.536 8.893 1.00 0.00 O ATOM 586 CB ASN A 38 11.512 -3.320 5.881 1.00 0.00 C ATOM 587 CG ASN A 38 12.699 -2.397 5.654 1.00 0.00 C ATOM 588 OD1 ASN A 38 13.790 -2.848 5.313 1.00 0.00 O ATOM 589 ND2 ASN A 38 12.483 -1.092 5.785 1.00 0.00 N ATOM 0 H ASN A 38 9.594 -4.645 6.611 1.00 0.00 H new ATOM 0 HA ASN A 38 12.313 -4.588 7.439 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.545 -4.124 5.146 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.593 -2.762 5.702 1.00 0.00 H new ATOM 0 HD21 ASN A 38 13.236 -0.429 5.600 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.564 -0.753 6.070 1.00 0.00 H new ATOM 596 N LEU A 39 10.346 -2.270 8.672 1.00 0.00 N ATOM 597 CA LEU A 39 10.214 -1.241 9.705 1.00 0.00 C ATOM 598 C LEU A 39 10.312 -1.835 11.119 1.00 0.00 C ATOM 599 O LEU A 39 10.325 -1.097 12.105 1.00 0.00 O ATOM 600 CB LEU A 39 8.880 -0.501 9.534 1.00 0.00 C ATOM 601 CG LEU A 39 8.702 0.239 8.202 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.279 0.751 8.062 1.00 0.00 C ATOM 603 CD2 LEU A 39 9.697 1.385 8.074 1.00 0.00 C ATOM 0 H LEU A 39 9.465 -2.514 8.219 1.00 0.00 H new ATOM 0 HA LEU A 39 11.040 -0.540 9.586 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.069 -1.221 9.641 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.777 0.219 10.346 1.00 0.00 H new ATOM 0 HG LEU A 39 8.897 -0.468 7.396 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.172 1.273 7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.585 -0.089 8.095 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.057 1.437 8.879 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.548 1.892 7.120 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.544 2.093 8.889 1.00 0.00 H new ATOM 0 HD23 LEU A 39 10.713 0.992 8.121 1.00 0.00 H new ATOM 615 N GLY A 40 10.362 -3.171 11.206 1.00 0.00 N ATOM 616 CA GLY A 40 10.561 -3.860 12.470 1.00 0.00 C ATOM 617 C GLY A 40 9.266 -4.139 13.201 1.00 0.00 C ATOM 618 O GLY A 40 9.275 -4.707 14.290 1.00 0.00 O ATOM 0 H GLY A 40 10.265 -3.793 10.403 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.079 -4.802 12.287 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.209 -3.259 13.107 1.00 0.00 H new ATOM 622 N GLU A 41 8.154 -3.748 12.588 1.00 0.00 N ATOM 623 CA GLU A 41 6.838 -3.938 13.181 1.00 0.00 C ATOM 624 C GLU A 41 6.326 -5.338 12.889 1.00 0.00 C ATOM 625 O GLU A 41 5.685 -5.953 13.744 1.00 0.00 O ATOM 626 CB GLU A 41 5.859 -2.893 12.657 1.00 0.00 C ATOM 627 CG GLU A 41 6.258 -1.476 13.007 1.00 0.00 C ATOM 628 CD GLU A 41 5.223 -0.471 12.562 1.00 0.00 C ATOM 629 OE1 GLU A 41 4.164 -0.375 13.216 1.00 0.00 O ATOM 630 OE2 GLU A 41 5.457 0.217 11.553 1.00 0.00 O ATOM 0 H GLU A 41 8.140 -3.295 11.674 1.00 0.00 H new ATOM 0 HA GLU A 41 6.924 -3.817 14.261 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.784 -2.986 11.574 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.868 -3.096 13.064 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.402 -1.395 14.084 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.215 -1.243 12.539 1.00 0.00 H new ATOM 637 N LYS A 42 6.650 -5.807 11.673 1.00 0.00 N ATOM 638 CA LYS A 42 6.314 -7.141 11.173 1.00 0.00 C ATOM 639 C LYS A 42 4.797 -7.315 11.129 1.00 0.00 C ATOM 640 O LYS A 42 4.176 -7.800 12.075 1.00 0.00 O ATOM 641 CB LYS A 42 7.024 -8.242 12.011 1.00 0.00 C ATOM 642 CG LYS A 42 7.270 -9.589 11.315 1.00 0.00 C ATOM 643 CD LYS A 42 6.006 -10.432 11.177 1.00 0.00 C ATOM 644 CE LYS A 42 6.322 -11.900 10.950 1.00 0.00 C ATOM 645 NZ LYS A 42 7.042 -12.484 12.115 1.00 0.00 N ATOM 0 H LYS A 42 7.168 -5.249 10.995 1.00 0.00 H new ATOM 0 HA LYS A 42 6.682 -7.248 10.153 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.986 -7.850 12.343 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.429 -8.425 12.906 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.689 -9.408 10.325 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.015 -10.151 11.878 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.400 -10.327 12.077 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.409 -10.057 10.345 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.397 -12.451 10.778 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.930 -12.009 10.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.865 -13.508 12.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.063 -12.313 12.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.702 -12.040 12.992 1.00 0.00 H new ATOM 659 N LEU A 43 4.197 -6.864 10.045 1.00 0.00 N ATOM 660 CA LEU A 43 2.782 -7.078 9.837 1.00 0.00 C ATOM 661 C LEU A 43 2.595 -8.418 9.153 1.00 0.00 C ATOM 662 O LEU A 43 3.262 -8.704 8.160 1.00 0.00 O ATOM 663 CB LEU A 43 2.174 -5.953 8.996 1.00 0.00 C ATOM 664 CG LEU A 43 0.955 -5.247 9.604 1.00 0.00 C ATOM 665 CD1 LEU A 43 1.338 -4.498 10.870 1.00 0.00 C ATOM 666 CD2 LEU A 43 0.325 -4.296 8.596 1.00 0.00 C ATOM 0 H LEU A 43 4.666 -6.350 9.299 1.00 0.00 H new ATOM 0 HA LEU A 43 2.268 -7.077 10.798 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.946 -5.207 8.809 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.887 -6.364 8.028 1.00 0.00 H new ATOM 0 HG LEU A 43 0.221 -6.009 9.866 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.457 -4.006 11.282 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.737 -5.200 11.602 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.095 -3.750 10.635 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.538 -3.806 9.048 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.056 -3.544 8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.005 -4.857 7.718 1.00 0.00 H new ATOM 678 N THR A 44 1.722 -9.246 9.708 1.00 0.00 N ATOM 679 CA THR A 44 1.442 -10.563 9.147 1.00 0.00 C ATOM 680 C THR A 44 0.504 -10.450 7.947 1.00 0.00 C ATOM 681 O THR A 44 -0.058 -9.390 7.705 1.00 0.00 O ATOM 682 CB THR A 44 0.824 -11.500 10.202 1.00 0.00 C ATOM 683 OG1 THR A 44 -0.303 -10.872 10.816 1.00 0.00 O ATOM 684 CG2 THR A 44 1.846 -11.886 11.264 1.00 0.00 C ATOM 0 H THR A 44 1.192 -9.029 10.552 1.00 0.00 H new ATOM 0 HA THR A 44 2.391 -10.988 8.820 1.00 0.00 H new ATOM 0 HB THR A 44 0.500 -12.409 9.696 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.690 -11.476 11.484 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.380 -12.548 11.994 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.684 -12.399 10.793 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.206 -10.988 11.766 1.00 0.00 H new ATOM 692 N ASP A 45 0.317 -11.555 7.223 1.00 0.00 N ATOM 693 CA ASP A 45 -0.500 -11.583 5.997 1.00 0.00 C ATOM 694 C ASP A 45 -1.963 -11.196 6.249 1.00 0.00 C ATOM 695 O ASP A 45 -2.607 -10.616 5.381 1.00 0.00 O ATOM 696 CB ASP A 45 -0.448 -12.968 5.363 1.00 0.00 C ATOM 697 CG ASP A 45 0.905 -13.281 4.761 1.00 0.00 C ATOM 698 OD1 ASP A 45 1.836 -13.621 5.520 1.00 0.00 O ATOM 699 OD2 ASP A 45 1.048 -13.189 3.528 1.00 0.00 O ATOM 0 H ASP A 45 0.725 -12.458 7.465 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.075 -10.841 5.321 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.689 -13.718 6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.211 -13.038 4.588 1.00 0.00 H new ATOM 704 N GLU A 46 -2.460 -11.510 7.448 1.00 0.00 N ATOM 705 CA GLU A 46 -3.807 -11.172 7.861 1.00 0.00 C ATOM 706 C GLU A 46 -3.932 -9.682 8.198 1.00 0.00 C ATOM 707 O GLU A 46 -4.883 -9.025 7.769 1.00 0.00 O ATOM 708 CB GLU A 46 -4.152 -12.023 9.067 1.00 0.00 C ATOM 709 CG GLU A 46 -5.609 -12.007 9.420 1.00 0.00 C ATOM 710 CD GLU A 46 -5.951 -13.016 10.489 1.00 0.00 C ATOM 711 OE1 GLU A 46 -5.551 -12.821 11.651 1.00 0.00 O ATOM 712 OE2 GLU A 46 -6.631 -14.006 10.168 1.00 0.00 O ATOM 0 H GLU A 46 -1.927 -12.010 8.159 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.501 -11.370 7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.845 -13.051 8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.576 -11.674 9.924 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.887 -11.010 9.762 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.199 -12.213 8.527 1.00 0.00 H new ATOM 719 N GLU A 47 -2.949 -9.168 8.949 1.00 0.00 N ATOM 720 CA GLU A 47 -2.878 -7.746 9.335 1.00 0.00 C ATOM 721 C GLU A 47 -2.740 -6.822 8.114 1.00 0.00 C ATOM 722 O GLU A 47 -3.314 -5.729 8.086 1.00 0.00 O ATOM 723 CB GLU A 47 -1.691 -7.510 10.276 1.00 0.00 C ATOM 724 CG GLU A 47 -1.835 -8.137 11.649 1.00 0.00 C ATOM 725 CD GLU A 47 -2.832 -7.404 12.516 1.00 0.00 C ATOM 726 OE1 GLU A 47 -4.032 -7.725 12.459 1.00 0.00 O ATOM 727 OE2 GLU A 47 -2.417 -6.501 13.262 1.00 0.00 O ATOM 0 H GLU A 47 -2.175 -9.727 9.309 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.813 -7.506 9.842 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.789 -7.902 9.806 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.548 -6.436 10.395 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.147 -9.176 11.540 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.864 -8.146 12.145 1.00 0.00 H new ATOM 734 N VAL A 48 -1.976 -7.283 7.117 1.00 0.00 N ATOM 735 CA VAL A 48 -1.776 -6.561 5.864 1.00 0.00 C ATOM 736 C VAL A 48 -3.052 -6.574 5.019 1.00 0.00 C ATOM 737 O VAL A 48 -3.393 -5.560 4.434 1.00 0.00 O ATOM 738 CB VAL A 48 -0.580 -7.142 5.054 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.435 -6.483 3.696 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.712 -6.967 5.817 1.00 0.00 C ATOM 0 H VAL A 48 -1.478 -8.172 7.161 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.537 -5.528 6.116 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.790 -8.201 4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.412 -6.921 3.168 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.345 -6.640 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.268 -5.414 3.826 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.537 -7.379 5.235 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.888 -5.906 5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.645 -7.489 6.771 1.00 0.00 H new ATOM 750 N ASP A 49 -3.764 -7.711 4.997 1.00 0.00 N ATOM 751 CA ASP A 49 -5.004 -7.863 4.210 1.00 0.00 C ATOM 752 C ASP A 49 -6.100 -6.892 4.672 1.00 0.00 C ATOM 753 O ASP A 49 -6.815 -6.328 3.848 1.00 0.00 O ATOM 754 CB ASP A 49 -5.509 -9.302 4.305 1.00 0.00 C ATOM 755 CG ASP A 49 -6.706 -9.555 3.407 1.00 0.00 C ATOM 756 OD1 ASP A 49 -6.498 -9.783 2.204 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.850 -9.526 3.898 1.00 0.00 O ATOM 0 H ASP A 49 -3.502 -8.547 5.519 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.767 -7.624 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.704 -9.985 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.780 -9.522 5.338 1.00 0.00 H new ATOM 762 N GLU A 50 -6.182 -6.679 5.990 1.00 0.00 N ATOM 763 CA GLU A 50 -7.138 -5.739 6.592 1.00 0.00 C ATOM 764 C GLU A 50 -6.815 -4.274 6.243 1.00 0.00 C ATOM 765 O GLU A 50 -7.703 -3.421 6.231 1.00 0.00 O ATOM 766 CB GLU A 50 -7.159 -5.922 8.111 1.00 0.00 C ATOM 767 CG GLU A 50 -7.661 -7.287 8.565 1.00 0.00 C ATOM 768 CD GLU A 50 -9.142 -7.487 8.318 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.944 -7.135 9.205 1.00 0.00 O ATOM 770 OE2 GLU A 50 -9.503 -8.001 7.245 1.00 0.00 O ATOM 0 H GLU A 50 -5.588 -7.153 6.671 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.121 -5.962 6.178 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.152 -5.770 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.790 -5.150 8.551 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.103 -8.065 8.043 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.457 -7.407 9.629 1.00 0.00 H new ATOM 777 N MET A 51 -5.545 -3.994 5.957 1.00 0.00 N ATOM 778 CA MET A 51 -5.116 -2.672 5.498 1.00 0.00 C ATOM 779 C MET A 51 -5.349 -2.506 3.996 1.00 0.00 C ATOM 780 O MET A 51 -5.776 -1.445 3.551 1.00 0.00 O ATOM 781 CB MET A 51 -3.635 -2.443 5.814 1.00 0.00 C ATOM 782 CG MET A 51 -3.320 -2.362 7.296 1.00 0.00 C ATOM 783 SD MET A 51 -4.194 -1.014 8.123 1.00 0.00 S ATOM 784 CE MET A 51 -3.542 0.414 7.259 1.00 0.00 C ATOM 0 H MET A 51 -4.787 -4.672 6.036 1.00 0.00 H new ATOM 0 HA MET A 51 -5.715 -1.932 6.029 1.00 0.00 H new ATOM 0 HB2 MET A 51 -3.052 -3.252 5.374 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.311 -1.519 5.334 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.584 -3.307 7.771 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.246 -2.228 7.428 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.745 1.314 7.839 1.00 0.00 H new ATOM 0 HE2 MET A 51 -2.466 0.301 7.129 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.019 0.497 6.282 1.00 0.00 H new ATOM 794 N ILE A 52 -5.070 -3.580 3.241 1.00 0.00 N ATOM 795 CA ILE A 52 -5.195 -3.604 1.776 1.00 0.00 C ATOM 796 C ILE A 52 -6.648 -3.419 1.339 1.00 0.00 C ATOM 797 O ILE A 52 -6.914 -2.628 0.448 1.00 0.00 O ATOM 798 CB ILE A 52 -4.604 -4.929 1.180 1.00 0.00 C ATOM 799 CG1 ILE A 52 -3.071 -4.955 1.306 1.00 0.00 C ATOM 800 CG2 ILE A 52 -5.013 -5.162 -0.279 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.342 -3.825 0.594 1.00 0.00 C ATOM 0 H ILE A 52 -4.748 -4.464 3.634 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.617 -2.767 1.385 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.028 -5.742 1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.809 -4.925 2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.707 -5.905 0.914 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.574 -6.094 -0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.099 -5.223 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.657 -4.335 -0.893 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.268 -3.934 0.744 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.566 -3.863 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.670 -2.868 1.000 1.00 0.00 H new ATOM 813 N ARG A 53 -7.576 -4.109 2.014 1.00 0.00 N ATOM 814 CA ARG A 53 -9.007 -4.058 1.678 1.00 0.00 C ATOM 815 C ARG A 53 -9.599 -2.643 1.868 1.00 0.00 C ATOM 816 O ARG A 53 -10.501 -2.240 1.134 1.00 0.00 O ATOM 817 CB ARG A 53 -9.788 -5.084 2.534 1.00 0.00 C ATOM 818 CG ARG A 53 -9.788 -4.764 4.024 1.00 0.00 C ATOM 819 CD ARG A 53 -10.698 -5.660 4.831 1.00 0.00 C ATOM 820 NE ARG A 53 -11.011 -5.042 6.119 1.00 0.00 N ATOM 821 CZ ARG A 53 -11.933 -5.479 6.974 1.00 0.00 C ATOM 822 NH1 ARG A 53 -12.571 -6.624 6.762 1.00 0.00 N ATOM 823 NH2 ARG A 53 -12.190 -4.773 8.061 1.00 0.00 N ATOM 0 H ARG A 53 -7.359 -4.716 2.805 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.107 -4.312 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.818 -5.129 2.181 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.356 -6.073 2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.771 -4.852 4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.093 -3.727 4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.618 -5.848 4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -10.219 -6.626 4.991 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.481 -4.211 6.383 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.357 -7.182 5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.275 -6.946 7.426 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.684 -3.905 8.237 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.894 -5.096 8.724 1.00 0.00 H new ATOM 837 N GLU A 54 -9.059 -1.896 2.840 1.00 0.00 N ATOM 838 CA GLU A 54 -9.566 -0.583 3.204 1.00 0.00 C ATOM 839 C GLU A 54 -8.826 0.535 2.477 1.00 0.00 C ATOM 840 O GLU A 54 -9.270 1.680 2.470 1.00 0.00 O ATOM 841 CB GLU A 54 -9.482 -0.409 4.718 1.00 0.00 C ATOM 842 CG GLU A 54 -10.564 -1.185 5.445 1.00 0.00 C ATOM 843 CD GLU A 54 -10.391 -1.207 6.943 1.00 0.00 C ATOM 844 OE1 GLU A 54 -10.210 -0.133 7.550 1.00 0.00 O ATOM 845 OE2 GLU A 54 -10.473 -2.303 7.525 1.00 0.00 O ATOM 0 H GLU A 54 -8.255 -2.194 3.393 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.609 -0.517 2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.504 -0.740 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -9.567 0.649 4.966 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -11.534 -0.749 5.206 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.575 -2.210 5.074 1.00 0.00 H new ATOM 852 N ALA A 55 -7.693 0.204 1.876 1.00 0.00 N ATOM 853 CA ALA A 55 -6.957 1.152 1.056 1.00 0.00 C ATOM 854 C ALA A 55 -7.388 1.042 -0.406 1.00 0.00 C ATOM 855 O ALA A 55 -7.374 2.025 -1.138 1.00 0.00 O ATOM 856 CB ALA A 55 -5.462 0.931 1.199 1.00 0.00 C ATOM 0 H ALA A 55 -7.263 -0.718 1.942 1.00 0.00 H new ATOM 0 HA ALA A 55 -7.185 2.160 1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.927 1.650 0.578 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.172 1.065 2.241 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.212 -0.081 0.881 1.00 0.00 H new ATOM 862 N ASP A 56 -7.810 -0.161 -0.793 1.00 0.00 N ATOM 863 CA ASP A 56 -8.218 -0.449 -2.155 1.00 0.00 C ATOM 864 C ASP A 56 -9.677 -0.069 -2.372 1.00 0.00 C ATOM 865 O ASP A 56 -10.588 -0.622 -1.751 1.00 0.00 O ATOM 866 CB ASP A 56 -8.006 -1.928 -2.477 1.00 0.00 C ATOM 867 CG ASP A 56 -7.604 -2.129 -3.915 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.443 -1.945 -4.219 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.446 -2.426 -4.761 1.00 0.00 O ATOM 0 H ASP A 56 -7.876 -0.961 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.601 0.147 -2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.236 -2.337 -1.823 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.923 -2.481 -2.274 1.00 0.00 H new ATOM 874 N ILE A 57 -9.864 0.913 -3.232 1.00 0.00 N ATOM 875 CA ILE A 57 -11.175 1.413 -3.609 1.00 0.00 C ATOM 876 C ILE A 57 -11.820 0.494 -4.662 1.00 0.00 C ATOM 877 O ILE A 57 -12.970 0.070 -4.500 1.00 0.00 O ATOM 878 CB ILE A 57 -11.058 2.854 -4.179 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.341 3.775 -3.174 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.436 3.416 -4.530 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.959 5.124 -3.745 1.00 0.00 C ATOM 0 H ILE A 57 -9.096 1.396 -3.698 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.804 1.429 -2.719 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.466 2.810 -5.093 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.987 3.927 -2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.441 3.275 -2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.327 4.425 -4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.908 2.781 -5.279 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -13.057 3.443 -3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.459 5.715 -2.978 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.286 4.984 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.856 5.646 -4.078 1.00 0.00 H new ATOM 893 N ASP A 58 -11.051 0.158 -5.702 1.00 0.00 N ATOM 894 CA ASP A 58 -11.600 -0.494 -6.898 1.00 0.00 C ATOM 895 C ASP A 58 -11.773 -2.019 -6.734 1.00 0.00 C ATOM 896 O ASP A 58 -12.449 -2.657 -7.545 1.00 0.00 O ATOM 897 CB ASP A 58 -10.700 -0.176 -8.131 1.00 0.00 C ATOM 898 CG ASP A 58 -9.223 -0.558 -7.953 1.00 0.00 C ATOM 899 OD1 ASP A 58 -8.939 -1.635 -7.463 1.00 0.00 O ATOM 900 OD2 ASP A 58 -8.323 0.229 -8.280 1.00 0.00 O ATOM 0 H ASP A 58 -10.046 0.326 -5.741 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.600 -0.089 -7.053 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.096 -0.701 -9.000 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.764 0.891 -8.347 1.00 0.00 H new ATOM 905 N GLY A 59 -11.191 -2.573 -5.667 1.00 0.00 N ATOM 906 CA GLY A 59 -11.281 -3.998 -5.383 1.00 0.00 C ATOM 907 C GLY A 59 -10.486 -4.904 -6.329 1.00 0.00 C ATOM 908 O GLY A 59 -11.031 -5.896 -6.820 1.00 0.00 O ATOM 0 H GLY A 59 -10.649 -2.046 -4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -10.935 -4.171 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.330 -4.294 -5.419 1.00 0.00 H new ATOM 912 N ASP A 60 -9.218 -4.581 -6.599 1.00 0.00 N ATOM 913 CA ASP A 60 -8.346 -5.483 -7.374 1.00 0.00 C ATOM 914 C ASP A 60 -7.339 -6.194 -6.458 1.00 0.00 C ATOM 915 O ASP A 60 -6.759 -7.217 -6.830 1.00 0.00 O ATOM 916 CB ASP A 60 -7.603 -4.745 -8.531 1.00 0.00 C ATOM 917 CG ASP A 60 -6.788 -3.516 -8.110 1.00 0.00 C ATOM 918 OD1 ASP A 60 -6.382 -3.426 -6.973 1.00 0.00 O ATOM 919 OD2 ASP A 60 -6.607 -2.593 -8.909 1.00 0.00 O ATOM 0 H ASP A 60 -8.772 -3.714 -6.299 1.00 0.00 H new ATOM 0 HA ASP A 60 -8.995 -6.230 -7.831 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -6.934 -5.453 -9.021 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -8.339 -4.435 -9.273 1.00 0.00 H new ATOM 924 N GLY A 61 -7.170 -5.664 -5.238 1.00 0.00 N ATOM 925 CA GLY A 61 -6.251 -6.249 -4.277 1.00 0.00 C ATOM 926 C GLY A 61 -4.883 -5.571 -4.214 1.00 0.00 C ATOM 927 O GLY A 61 -4.067 -5.912 -3.358 1.00 0.00 O ATOM 0 H GLY A 61 -7.660 -4.834 -4.903 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.707 -6.211 -3.288 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.110 -7.302 -4.523 1.00 0.00 H new ATOM 931 N GLN A 62 -4.614 -4.622 -5.114 1.00 0.00 N ATOM 932 CA GLN A 62 -3.354 -3.872 -5.095 1.00 0.00 C ATOM 933 C GLN A 62 -3.635 -2.375 -5.152 1.00 0.00 C ATOM 934 O GLN A 62 -4.346 -1.872 -6.042 1.00 0.00 O ATOM 935 CB GLN A 62 -2.457 -4.214 -6.277 1.00 0.00 C ATOM 936 CG GLN A 62 -2.355 -5.690 -6.639 1.00 0.00 C ATOM 937 CD GLN A 62 -1.502 -5.926 -7.873 1.00 0.00 C ATOM 938 OE1 GLN A 62 -0.514 -5.234 -8.114 1.00 0.00 O ATOM 939 NE2 GLN A 62 -1.895 -6.882 -8.687 1.00 0.00 N ATOM 0 H GLN A 62 -5.251 -4.354 -5.865 1.00 0.00 H new ATOM 0 HA GLN A 62 -2.846 -4.147 -4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -2.819 -3.671 -7.150 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.454 -3.843 -6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -1.932 -6.239 -5.798 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -3.355 -6.089 -6.810 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -2.719 -7.439 -8.459 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -1.376 -7.066 -9.546 1.00 0.00 H new ATOM 948 N VAL A 63 -2.994 -1.670 -4.263 1.00 0.00 N ATOM 949 CA VAL A 63 -3.306 -0.284 -3.983 1.00 0.00 C ATOM 950 C VAL A 63 -2.494 0.646 -4.883 1.00 0.00 C ATOM 951 O VAL A 63 -1.305 0.871 -4.664 1.00 0.00 O ATOM 952 CB VAL A 63 -3.056 0.034 -2.480 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.461 1.458 -2.125 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.801 -0.957 -1.594 1.00 0.00 C ATOM 0 H VAL A 63 -2.228 -2.041 -3.701 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.362 -0.116 -4.196 1.00 0.00 H new ATOM 0 HB VAL A 63 -1.985 -0.060 -2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.270 1.638 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -2.881 2.161 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.522 1.596 -2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.615 -0.720 -0.547 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.870 -0.893 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.451 -1.968 -1.805 1.00 0.00 H new ATOM 964 N ASN A 64 -3.152 1.169 -5.908 1.00 0.00 N ATOM 965 CA ASN A 64 -2.537 2.122 -6.821 1.00 0.00 C ATOM 966 C ASN A 64 -2.589 3.540 -6.239 1.00 0.00 C ATOM 967 O ASN A 64 -3.013 3.721 -5.097 1.00 0.00 O ATOM 968 CB ASN A 64 -3.145 2.047 -8.245 1.00 0.00 C ATOM 969 CG ASN A 64 -4.623 1.716 -8.298 1.00 0.00 C ATOM 970 OD1 ASN A 64 -5.008 0.553 -8.352 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.463 2.722 -8.327 1.00 0.00 N ATOM 0 H ASN A 64 -4.122 0.946 -6.129 1.00 0.00 H new ATOM 0 HA ASN A 64 -1.488 1.848 -6.930 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -2.985 3.004 -8.742 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -2.600 1.296 -8.817 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.466 2.547 -8.396 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.114 3.679 -8.280 1.00 0.00 H new ATOM 978 N TYR A 65 -2.141 4.526 -7.027 1.00 0.00 N ATOM 979 CA TYR A 65 -1.850 5.883 -6.533 1.00 0.00 C ATOM 980 C TYR A 65 -3.053 6.562 -5.868 1.00 0.00 C ATOM 981 O TYR A 65 -2.962 6.961 -4.714 1.00 0.00 O ATOM 982 CB TYR A 65 -1.302 6.749 -7.680 1.00 0.00 C ATOM 983 CG TYR A 65 -1.160 8.215 -7.335 1.00 0.00 C ATOM 984 CD1 TYR A 65 -0.195 8.650 -6.436 1.00 0.00 C ATOM 985 CD2 TYR A 65 -2.008 9.157 -7.905 1.00 0.00 C ATOM 986 CE1 TYR A 65 -0.079 9.985 -6.116 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.897 10.496 -7.593 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.930 10.907 -6.697 1.00 0.00 C ATOM 989 OH TYR A 65 -0.813 12.242 -6.384 1.00 0.00 O ATOM 0 H TYR A 65 -1.969 4.408 -8.025 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.096 5.781 -5.753 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.328 6.362 -7.980 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.963 6.652 -8.541 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.473 7.933 -5.982 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.766 8.835 -8.604 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.674 10.310 -5.414 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.561 11.217 -8.046 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.616 12.719 -6.680 1.00 0.00 H new ATOM 999 N GLU A 66 -4.162 6.653 -6.598 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.402 7.299 -6.129 1.00 0.00 C ATOM 1001 C GLU A 66 -5.971 6.637 -4.863 1.00 0.00 C ATOM 1002 O GLU A 66 -6.515 7.315 -3.991 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.451 7.268 -7.251 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.582 5.899 -7.906 1.00 0.00 C ATOM 1005 CD GLU A 66 -5.954 5.836 -9.283 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -4.747 5.524 -9.361 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -6.659 6.072 -10.279 1.00 0.00 O ATOM 0 H GLU A 66 -4.234 6.278 -7.544 1.00 0.00 H new ATOM 0 HA GLU A 66 -5.156 8.328 -5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.418 7.564 -6.845 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -6.185 8.004 -8.010 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.115 5.150 -7.266 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.638 5.639 -7.983 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.784 5.321 -4.768 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.269 4.513 -3.660 1.00 0.00 C ATOM 1016 C GLU A 67 -5.480 4.781 -2.381 1.00 0.00 C ATOM 1017 O GLU A 67 -6.050 4.854 -1.289 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.155 3.052 -4.063 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.110 2.659 -5.156 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.082 1.184 -5.427 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.018 0.627 -5.699 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.137 0.568 -5.395 1.00 0.00 O ATOM 0 H GLU A 67 -5.282 4.781 -5.473 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.307 4.771 -3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.135 2.852 -4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.337 2.426 -3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.121 2.957 -4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.858 3.200 -6.068 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.170 4.967 -2.548 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.276 5.257 -1.439 1.00 0.00 C ATOM 1031 C PHE A 68 -3.484 6.691 -0.942 1.00 0.00 C ATOM 1032 O PHE A 68 -3.439 6.922 0.251 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.818 5.025 -1.868 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.825 5.012 -0.735 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.913 4.067 0.275 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.204 5.937 -0.689 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.004 4.051 1.308 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.123 5.926 0.342 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.022 4.982 1.341 1.00 0.00 C ATOM 0 H PHE A 68 -3.705 4.920 -3.455 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.503 4.583 -0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.756 4.075 -2.399 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.533 5.804 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.707 3.335 0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.289 6.678 -1.470 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.076 3.310 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.919 6.656 0.365 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.739 4.971 2.149 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.757 7.630 -1.866 1.00 0.00 N ATOM 1050 CA VAL A 69 -4.018 9.038 -1.516 1.00 0.00 C ATOM 1051 C VAL A 69 -5.287 9.170 -0.671 1.00 0.00 C ATOM 1052 O VAL A 69 -5.266 9.852 0.344 1.00 0.00 O ATOM 1053 CB VAL A 69 -4.108 9.958 -2.775 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.426 11.404 -2.408 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.814 9.925 -3.564 1.00 0.00 C ATOM 0 H VAL A 69 -3.803 7.437 -2.867 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.165 9.374 -0.926 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.923 9.567 -3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.479 12.006 -3.315 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.383 11.445 -1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.643 11.795 -1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.903 10.574 -4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.995 10.273 -2.934 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.613 8.905 -3.890 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.356 8.462 -1.060 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.630 8.493 -0.322 1.00 0.00 C ATOM 1067 C GLN A 70 -7.505 7.919 1.093 1.00 0.00 C ATOM 1068 O GLN A 70 -8.166 8.389 2.010 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.713 7.727 -1.082 1.00 0.00 C ATOM 1070 CG GLN A 70 -9.174 8.414 -2.361 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.902 9.724 -2.128 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -10.573 9.913 -1.115 1.00 0.00 O ATOM 1073 NE2 GLN A 70 -9.774 10.641 -3.074 1.00 0.00 N ATOM 0 H GLN A 70 -6.365 7.859 -1.883 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.909 9.543 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.336 6.735 -1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.573 7.587 -0.427 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -8.307 8.600 -2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.830 7.738 -2.909 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -9.208 10.446 -3.900 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -10.241 11.543 -2.977 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.630 6.931 1.264 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.417 6.305 2.565 1.00 0.00 C ATOM 1084 C HIS A 71 -5.485 7.163 3.447 1.00 0.00 C ATOM 1085 O HIS A 71 -5.629 7.195 4.664 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.846 4.891 2.362 1.00 0.00 C ATOM 1087 CG HIS A 71 -5.945 4.009 3.576 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -7.065 3.271 3.880 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -5.058 3.758 4.562 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -6.864 2.613 5.005 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -5.652 2.889 5.446 1.00 0.00 N ATOM 0 H HIS A 71 -6.055 6.546 0.514 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.372 6.229 3.086 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -6.372 4.414 1.535 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -4.799 4.972 2.069 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -7.918 3.238 3.322 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -4.061 4.166 4.642 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -7.574 1.957 5.486 1.00 0.00 H new ATOM 1100 N MET A 72 -4.554 7.874 2.816 1.00 0.00 N ATOM 1101 CA MET A 72 -3.551 8.673 3.530 1.00 0.00 C ATOM 1102 C MET A 72 -4.082 10.043 3.948 1.00 0.00 C ATOM 1103 O MET A 72 -3.583 10.628 4.904 1.00 0.00 O ATOM 1104 CB MET A 72 -2.305 8.839 2.662 1.00 0.00 C ATOM 1105 CG MET A 72 -1.426 7.600 2.618 1.00 0.00 C ATOM 1106 SD MET A 72 -0.458 7.359 4.116 1.00 0.00 S ATOM 1107 CE MET A 72 0.896 8.495 3.825 1.00 0.00 C ATOM 0 H MET A 72 -4.470 7.915 1.800 1.00 0.00 H new ATOM 0 HA MET A 72 -3.299 8.134 4.443 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.610 9.094 1.647 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.719 9.677 3.039 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.053 6.724 2.454 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.751 7.672 1.765 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.586 8.462 4.668 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.422 8.209 2.914 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.505 9.507 3.715 1.00 0.00 H new ATOM 1117 N THR A 73 -5.085 10.544 3.239 1.00 0.00 N ATOM 1118 CA THR A 73 -5.667 11.846 3.556 1.00 0.00 C ATOM 1119 C THR A 73 -6.852 11.711 4.518 1.00 0.00 C ATOM 1120 O THR A 73 -7.074 12.587 5.356 1.00 0.00 O ATOM 1121 CB THR A 73 -6.117 12.601 2.286 1.00 0.00 C ATOM 1122 OG1 THR A 73 -7.003 11.783 1.510 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.919 13.018 1.439 1.00 0.00 C ATOM 0 H THR A 73 -5.513 10.072 2.442 1.00 0.00 H new ATOM 0 HA THR A 73 -4.881 12.425 4.041 1.00 0.00 H new ATOM 0 HB THR A 73 -6.643 13.502 2.600 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.486 11.098 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 73 -5.267 13.547 0.552 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.272 13.673 2.022 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.361 12.132 1.137 1.00 0.00 H new