USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 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 34 HIS :FLIP no HD1:sc= -0.0137 F(o=-1.5,f=-0.058) USER MOD Set 1.2: A 38 ASN :FLIP amide:sc= -0.0446 F(o=-1.2!,f=-0.058) USER MOD Single : A 8 SER OG : rot -28:sc= 0.0516 USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0164) USER MOD Single : A 24 ASN : amide:sc= 0.0506 K(o=0.051,f=-2.7) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 80:sc= 0.401 USER MOD Single : A 36 MET CE :methyl -172:sc= -0.106 (180deg=-0.211) USER MOD Single : A 37 THR OG1 : rot 79:sc= 1.02 USER MOD Single : A 42 LYS NZ :NH3+ 165:sc= 0.221 (180deg=0.104) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-2.8!) USER MOD Single : A 64 ASN : amide:sc= -0.355 K(o=-0.35,f=-1.5) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.919 X(o=-0.92,f=-1.3) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -71:sc= 0.848 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 0.846 17.349 1.310 1.00 0.00 N ATOM 111 CA SER A 8 -0.124 17.385 0.233 1.00 0.00 C ATOM 112 C SER A 8 0.055 16.139 -0.634 1.00 0.00 C ATOM 113 O SER A 8 0.785 15.221 -0.241 1.00 0.00 O ATOM 114 CB SER A 8 0.030 18.675 -0.576 1.00 0.00 C ATOM 115 OG SER A 8 1.325 18.787 -1.141 1.00 0.00 O ATOM 0 HA SER A 8 -1.137 17.382 0.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.717 18.698 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.162 19.534 0.068 1.00 0.00 H new ATOM 0 HG SER A 8 1.968 18.303 -0.583 1.00 0.00 H new ATOM 121 N GLU A 9 -0.573 16.112 -1.820 1.00 0.00 N ATOM 122 CA GLU A 9 -0.571 14.919 -2.673 1.00 0.00 C ATOM 123 C GLU A 9 0.826 14.604 -3.237 1.00 0.00 C ATOM 124 O GLU A 9 1.092 13.469 -3.603 1.00 0.00 O ATOM 125 CB GLU A 9 -1.582 15.061 -3.822 1.00 0.00 C ATOM 126 CG GLU A 9 -1.208 16.106 -4.866 1.00 0.00 C ATOM 127 CD GLU A 9 -2.174 16.149 -6.023 1.00 0.00 C ATOM 128 OE1 GLU A 9 -2.140 15.232 -6.863 1.00 0.00 O ATOM 129 OE2 GLU A 9 -2.979 17.094 -6.096 1.00 0.00 O ATOM 0 H GLU A 9 -1.087 16.903 -2.207 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.867 14.084 -2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.690 14.095 -4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.556 15.316 -3.403 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.170 17.088 -4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.207 15.895 -5.242 1.00 0.00 H new ATOM 136 N GLU A 10 1.716 15.608 -3.269 1.00 0.00 N ATOM 137 CA GLU A 10 3.069 15.446 -3.804 1.00 0.00 C ATOM 138 C GLU A 10 4.000 14.754 -2.798 1.00 0.00 C ATOM 139 O GLU A 10 4.973 14.108 -3.194 1.00 0.00 O ATOM 140 CB GLU A 10 3.631 16.801 -4.229 1.00 0.00 C ATOM 141 CG GLU A 10 2.797 17.475 -5.314 1.00 0.00 C ATOM 142 CD GLU A 10 3.410 18.761 -5.820 1.00 0.00 C ATOM 143 OE1 GLU A 10 3.150 19.826 -5.237 1.00 0.00 O ATOM 144 OE2 GLU A 10 4.151 18.715 -6.816 1.00 0.00 O ATOM 0 H GLU A 10 1.516 16.548 -2.926 1.00 0.00 H new ATOM 0 HA GLU A 10 3.010 14.800 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.684 17.456 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.651 16.669 -4.591 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.673 16.786 -6.149 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.802 17.684 -4.922 1.00 0.00 H new ATOM 151 N GLU A 11 3.673 14.872 -1.503 1.00 0.00 N ATOM 152 CA GLU A 11 4.349 14.111 -0.447 1.00 0.00 C ATOM 153 C GLU A 11 3.895 12.649 -0.502 1.00 0.00 C ATOM 154 O GLU A 11 4.669 11.737 -0.221 1.00 0.00 O ATOM 155 CB GLU A 11 4.052 14.703 0.939 1.00 0.00 C ATOM 156 CG GLU A 11 4.836 14.040 2.058 1.00 0.00 C ATOM 157 CD GLU A 11 4.535 14.622 3.410 1.00 0.00 C ATOM 158 OE1 GLU A 11 5.134 15.648 3.755 1.00 0.00 O ATOM 159 OE2 GLU A 11 3.708 14.052 4.133 1.00 0.00 O ATOM 0 H GLU A 11 2.939 15.492 -1.162 1.00 0.00 H new ATOM 0 HA GLU A 11 5.425 14.168 -0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.280 15.769 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.986 14.608 1.146 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.611 12.974 2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.902 14.139 1.855 1.00 0.00 H new ATOM 166 N ILE A 12 2.636 12.445 -0.910 1.00 0.00 N ATOM 167 CA ILE A 12 2.058 11.107 -1.054 1.00 0.00 C ATOM 168 C ILE A 12 2.624 10.402 -2.299 1.00 0.00 C ATOM 169 O ILE A 12 2.691 9.184 -2.338 1.00 0.00 O ATOM 170 CB ILE A 12 0.503 11.155 -1.134 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.100 12.056 -0.041 1.00 0.00 C ATOM 172 CG2 ILE A 12 -0.089 9.753 -1.027 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.174 11.602 1.384 1.00 0.00 C ATOM 0 H ILE A 12 1.994 13.201 -1.148 1.00 0.00 H new ATOM 0 HA ILE A 12 2.333 10.540 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 12 0.248 11.581 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.290 13.066 -0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.179 12.110 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.176 9.812 -1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.286 9.137 -1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.200 9.308 -0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.290 12.298 2.083 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.241 10.606 1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.250 11.576 1.557 1.00 0.00 H new ATOM 185 N ARG A 13 3.061 11.184 -3.291 1.00 0.00 N ATOM 186 CA ARG A 13 3.737 10.650 -4.483 1.00 0.00 C ATOM 187 C ARG A 13 5.082 10.037 -4.110 1.00 0.00 C ATOM 188 O ARG A 13 5.477 9.009 -4.655 1.00 0.00 O ATOM 189 CB ARG A 13 3.946 11.755 -5.525 1.00 0.00 C ATOM 190 CG ARG A 13 2.646 12.309 -6.064 1.00 0.00 C ATOM 191 CD ARG A 13 2.836 13.502 -6.973 1.00 0.00 C ATOM 192 NE ARG A 13 1.543 14.083 -7.355 1.00 0.00 N ATOM 193 CZ ARG A 13 1.286 14.682 -8.521 1.00 0.00 C ATOM 194 NH1 ARG A 13 2.227 14.778 -9.455 1.00 0.00 N ATOM 195 NH2 ARG A 13 0.074 15.168 -8.760 1.00 0.00 N ATOM 0 H ARG A 13 2.958 12.199 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 13 3.101 9.875 -4.910 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.523 12.565 -5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.538 11.361 -6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.123 11.524 -6.611 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.007 12.595 -5.229 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.442 14.255 -6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.381 13.199 -7.867 1.00 0.00 H new ATOM 0 HE ARG A 13 0.782 14.025 -6.678 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.156 14.392 -9.285 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.020 15.237 -10.342 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.658 15.083 -8.054 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.126 15.626 -9.649 1.00 0.00 H new ATOM 209 N GLU A 14 5.758 10.663 -3.148 1.00 0.00 N ATOM 210 CA GLU A 14 7.030 10.167 -2.640 1.00 0.00 C ATOM 211 C GLU A 14 6.819 8.987 -1.681 1.00 0.00 C ATOM 212 O GLU A 14 7.576 8.017 -1.716 1.00 0.00 O ATOM 213 CB GLU A 14 7.782 11.301 -1.943 1.00 0.00 C ATOM 214 CG GLU A 14 9.199 10.952 -1.513 1.00 0.00 C ATOM 215 CD GLU A 14 10.117 10.714 -2.693 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.169 9.583 -3.201 1.00 0.00 O ATOM 217 OE2 GLU A 14 10.768 11.670 -3.140 1.00 0.00 O ATOM 0 H GLU A 14 5.439 11.523 -2.703 1.00 0.00 H new ATOM 0 HA GLU A 14 7.625 9.807 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.821 12.159 -2.614 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.215 11.609 -1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.600 11.760 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.177 10.060 -0.887 1.00 0.00 H new ATOM 224 N ALA A 15 5.767 9.081 -0.850 1.00 0.00 N ATOM 225 CA ALA A 15 5.398 8.024 0.099 1.00 0.00 C ATOM 226 C ALA A 15 4.964 6.752 -0.627 1.00 0.00 C ATOM 227 O ALA A 15 5.192 5.648 -0.144 1.00 0.00 O ATOM 228 CB ALA A 15 4.281 8.508 1.014 1.00 0.00 C ATOM 0 H ALA A 15 5.150 9.893 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 15 6.278 7.788 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.015 7.716 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.618 9.384 1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.409 8.771 0.416 1.00 0.00 H new ATOM 234 N PHE A 16 4.368 6.930 -1.806 1.00 0.00 N ATOM 235 CA PHE A 16 3.953 5.833 -2.666 1.00 0.00 C ATOM 236 C PHE A 16 5.162 5.038 -3.175 1.00 0.00 C ATOM 237 O PHE A 16 5.090 3.829 -3.297 1.00 0.00 O ATOM 238 CB PHE A 16 3.139 6.380 -3.848 1.00 0.00 C ATOM 239 CG PHE A 16 2.517 5.316 -4.696 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.384 4.657 -4.270 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.081 4.963 -5.907 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.821 3.665 -5.032 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.521 3.973 -6.674 1.00 0.00 C ATOM 244 CZ PHE A 16 1.390 3.321 -6.233 1.00 0.00 C ATOM 0 H PHE A 16 4.160 7.851 -2.191 1.00 0.00 H new ATOM 0 HA PHE A 16 3.331 5.155 -2.082 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.354 7.032 -3.466 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.789 6.995 -4.471 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.934 4.925 -3.325 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.970 5.470 -6.252 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.067 3.156 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.966 3.705 -7.621 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.950 2.538 -6.833 1.00 0.00 H new ATOM 254 N ARG A 17 6.271 5.730 -3.444 1.00 0.00 N ATOM 255 CA ARG A 17 7.480 5.100 -3.952 1.00 0.00 C ATOM 256 C ARG A 17 8.264 4.338 -2.867 1.00 0.00 C ATOM 257 O ARG A 17 9.167 3.570 -3.190 1.00 0.00 O ATOM 258 CB ARG A 17 8.359 6.151 -4.621 1.00 0.00 C ATOM 259 CG ARG A 17 7.646 6.875 -5.751 1.00 0.00 C ATOM 260 CD ARG A 17 8.603 7.644 -6.624 1.00 0.00 C ATOM 261 NE ARG A 17 9.147 8.852 -5.994 1.00 0.00 N ATOM 262 CZ ARG A 17 9.626 9.899 -6.682 1.00 0.00 C ATOM 263 NH1 ARG A 17 9.620 9.899 -8.015 1.00 0.00 N ATOM 264 NH2 ARG A 17 10.130 10.943 -6.037 1.00 0.00 N ATOM 0 H ARG A 17 6.351 6.739 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 17 7.177 4.352 -4.685 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.682 6.878 -3.875 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.258 5.673 -5.011 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.103 6.151 -6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.907 7.559 -5.334 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.429 6.990 -6.904 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.092 7.926 -7.545 1.00 0.00 H new ATOM 0 HE ARG A 17 9.162 8.898 -4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.248 9.097 -8.523 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.987 10.701 -8.527 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.153 10.950 -5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.494 11.739 -6.561 1.00 0.00 H new ATOM 278 N VAL A 18 7.958 4.580 -1.587 1.00 0.00 N ATOM 279 CA VAL A 18 8.541 3.776 -0.500 1.00 0.00 C ATOM 280 C VAL A 18 7.717 2.510 -0.306 1.00 0.00 C ATOM 281 O VAL A 18 8.266 1.426 -0.118 1.00 0.00 O ATOM 282 CB VAL A 18 8.592 4.483 0.884 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.856 4.098 1.638 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.465 5.986 0.785 1.00 0.00 C ATOM 0 H VAL A 18 7.320 5.314 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 18 9.566 3.584 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 18 7.724 4.135 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.872 4.604 2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.873 3.019 1.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.730 4.395 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.508 6.421 1.783 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.282 6.381 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.513 6.241 0.319 1.00 0.00 H new ATOM 294 N PHE A 19 6.391 2.673 -0.352 1.00 0.00 N ATOM 295 CA PHE A 19 5.469 1.580 -0.087 1.00 0.00 C ATOM 296 C PHE A 19 5.396 0.590 -1.268 1.00 0.00 C ATOM 297 O PHE A 19 5.229 -0.617 -1.070 1.00 0.00 O ATOM 298 CB PHE A 19 4.076 2.120 0.257 1.00 0.00 C ATOM 299 CG PHE A 19 3.923 2.556 1.692 1.00 0.00 C ATOM 300 CD1 PHE A 19 4.336 3.807 2.116 1.00 0.00 C ATOM 301 CD2 PHE A 19 3.353 1.705 2.617 1.00 0.00 C ATOM 302 CE1 PHE A 19 4.187 4.200 3.429 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.200 2.089 3.934 1.00 0.00 C ATOM 304 CZ PHE A 19 3.616 3.340 4.342 1.00 0.00 C ATOM 0 H PHE A 19 5.937 3.559 -0.572 1.00 0.00 H new ATOM 0 HA PHE A 19 5.852 1.031 0.773 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.855 2.966 -0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.336 1.349 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.783 4.487 1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.022 0.725 2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.517 5.180 3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.754 1.410 4.646 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.495 3.643 5.371 1.00 0.00 H new ATOM 314 N ASP A 20 5.511 1.125 -2.486 1.00 0.00 N ATOM 315 CA ASP A 20 5.688 0.316 -3.687 1.00 0.00 C ATOM 316 C ASP A 20 7.172 0.007 -3.842 1.00 0.00 C ATOM 317 O ASP A 20 7.970 0.892 -4.137 1.00 0.00 O ATOM 318 CB ASP A 20 5.157 1.018 -4.962 1.00 0.00 C ATOM 319 CG ASP A 20 5.058 0.086 -6.176 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.896 -0.802 -6.344 1.00 0.00 O ATOM 321 OD2 ASP A 20 4.138 0.217 -6.976 1.00 0.00 O ATOM 0 H ASP A 20 5.484 2.129 -2.664 1.00 0.00 H new ATOM 0 HA ASP A 20 5.108 -0.600 -3.572 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.172 1.436 -4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.813 1.853 -5.207 1.00 0.00 H new ATOM 326 N LYS A 21 7.519 -1.250 -3.629 1.00 0.00 N ATOM 327 CA LYS A 21 8.906 -1.706 -3.652 1.00 0.00 C ATOM 328 C LYS A 21 9.477 -1.864 -5.064 1.00 0.00 C ATOM 329 O LYS A 21 10.689 -1.756 -5.260 1.00 0.00 O ATOM 330 CB LYS A 21 9.015 -3.020 -2.932 1.00 0.00 C ATOM 331 CG LYS A 21 8.727 -2.908 -1.453 1.00 0.00 C ATOM 332 CD LYS A 21 9.071 -4.184 -0.724 1.00 0.00 C ATOM 333 CE LYS A 21 8.206 -5.352 -1.168 1.00 0.00 C ATOM 334 NZ LYS A 21 8.900 -6.230 -2.144 1.00 0.00 N ATOM 0 H LYS A 21 6.846 -1.991 -3.434 1.00 0.00 H new ATOM 0 HA LYS A 21 9.492 -0.933 -3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.321 -3.732 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.018 -3.423 -3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.299 -2.081 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.673 -2.675 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.120 -4.426 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.949 -4.031 0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.917 -5.939 -0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.287 -4.971 -1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.197 -6.703 -2.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.535 -5.657 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.455 -6.946 -1.633 1.00 0.00 H new ATOM 348 N ASP A 22 8.607 -2.118 -6.042 1.00 0.00 N ATOM 349 CA ASP A 22 9.046 -2.435 -7.407 1.00 0.00 C ATOM 350 C ASP A 22 8.853 -1.264 -8.389 1.00 0.00 C ATOM 351 O ASP A 22 9.404 -1.285 -9.491 1.00 0.00 O ATOM 352 CB ASP A 22 8.309 -3.688 -7.917 1.00 0.00 C ATOM 353 CG ASP A 22 6.801 -3.615 -7.730 1.00 0.00 C ATOM 354 OD1 ASP A 22 6.152 -2.815 -8.397 1.00 0.00 O ATOM 355 OD2 ASP A 22 6.254 -4.336 -6.894 1.00 0.00 O ATOM 0 H ASP A 22 7.595 -2.111 -5.918 1.00 0.00 H new ATOM 0 HA ASP A 22 10.118 -2.628 -7.361 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.531 -3.826 -8.975 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.691 -4.564 -7.394 1.00 0.00 H new ATOM 360 N GLY A 23 8.108 -0.247 -7.955 1.00 0.00 N ATOM 361 CA GLY A 23 7.877 0.958 -8.742 1.00 0.00 C ATOM 362 C GLY A 23 6.990 0.760 -9.975 1.00 0.00 C ATOM 363 O GLY A 23 7.269 1.349 -11.020 1.00 0.00 O ATOM 0 H GLY A 23 7.648 -0.239 -7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.420 1.712 -8.101 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.840 1.355 -9.064 1.00 0.00 H new ATOM 367 N ASN A 24 5.920 -0.044 -9.870 1.00 0.00 N ATOM 368 CA ASN A 24 5.033 -0.273 -11.030 1.00 0.00 C ATOM 369 C ASN A 24 3.760 0.583 -10.978 1.00 0.00 C ATOM 370 O ASN A 24 3.055 0.707 -11.983 1.00 0.00 O ATOM 371 CB ASN A 24 4.666 -1.770 -11.213 1.00 0.00 C ATOM 372 CG ASN A 24 3.671 -2.347 -10.196 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.615 -1.946 -9.030 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.892 -3.315 -10.635 1.00 0.00 N ATOM 0 H ASN A 24 5.649 -0.537 -9.019 1.00 0.00 H new ATOM 0 HA ASN A 24 5.611 0.040 -11.900 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.252 -1.903 -12.212 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.583 -2.357 -11.168 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.220 -3.754 -10.006 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.961 -3.625 -11.604 1.00 0.00 H new ATOM 381 N GLY A 25 3.472 1.170 -9.820 1.00 0.00 N ATOM 382 CA GLY A 25 2.272 1.975 -9.671 1.00 0.00 C ATOM 383 C GLY A 25 1.170 1.250 -8.920 1.00 0.00 C ATOM 384 O GLY A 25 0.021 1.696 -8.912 1.00 0.00 O ATOM 0 H GLY A 25 4.049 1.103 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.520 2.896 -9.144 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.907 2.261 -10.657 1.00 0.00 H new ATOM 388 N TYR A 26 1.534 0.135 -8.280 1.00 0.00 N ATOM 389 CA TYR A 26 0.589 -0.737 -7.581 1.00 0.00 C ATOM 390 C TYR A 26 1.220 -1.309 -6.324 1.00 0.00 C ATOM 391 O TYR A 26 2.316 -1.858 -6.375 1.00 0.00 O ATOM 392 CB TYR A 26 0.178 -1.911 -8.474 1.00 0.00 C ATOM 393 CG TYR A 26 -0.646 -1.521 -9.669 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.002 -1.359 -9.536 1.00 0.00 C ATOM 395 CD2 TYR A 26 -0.070 -1.295 -10.912 1.00 0.00 C ATOM 396 CE1 TYR A 26 -2.779 -0.998 -10.598 1.00 0.00 C ATOM 397 CE2 TYR A 26 -0.842 -0.923 -11.991 1.00 0.00 C ATOM 398 CZ TYR A 26 -2.201 -0.769 -11.825 1.00 0.00 C ATOM 399 OH TYR A 26 -2.984 -0.393 -12.891 1.00 0.00 O ATOM 0 H TYR A 26 2.500 -0.189 -8.233 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.283 -0.135 -7.325 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.077 -2.422 -8.819 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.386 -2.627 -7.876 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.463 -1.520 -8.573 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.997 -1.412 -11.035 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.847 -0.892 -10.475 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.387 -0.754 -12.956 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.421 -0.270 -13.683 1.00 0.00 H new ATOM 409 N ILE A 27 0.514 -1.208 -5.213 1.00 0.00 N ATOM 410 CA ILE A 27 0.957 -1.804 -3.962 1.00 0.00 C ATOM 411 C ILE A 27 0.157 -3.078 -3.715 1.00 0.00 C ATOM 412 O ILE A 27 -1.028 -3.029 -3.392 1.00 0.00 O ATOM 413 CB ILE A 27 0.803 -0.834 -2.756 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.517 0.494 -3.037 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.357 -1.469 -1.477 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.221 1.580 -2.023 1.00 0.00 C ATOM 0 H ILE A 27 -0.377 -0.715 -5.150 1.00 0.00 H new ATOM 0 HA ILE A 27 2.020 -2.030 -4.051 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.259 -0.636 -2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.592 0.318 -3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.229 0.847 -4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.240 -0.774 -0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.812 -2.388 -1.262 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.414 -1.697 -1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.763 2.487 -2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.151 1.787 -2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.536 1.249 -1.033 1.00 0.00 H new ATOM 428 N SER A 28 0.811 -4.212 -3.906 1.00 0.00 N ATOM 429 CA SER A 28 0.198 -5.511 -3.675 1.00 0.00 C ATOM 430 C SER A 28 0.277 -5.878 -2.189 1.00 0.00 C ATOM 431 O SER A 28 0.842 -5.115 -1.387 1.00 0.00 O ATOM 432 CB SER A 28 0.921 -6.565 -4.518 1.00 0.00 C ATOM 433 OG SER A 28 1.074 -6.129 -5.860 1.00 0.00 O ATOM 0 H SER A 28 1.779 -4.259 -4.225 1.00 0.00 H new ATOM 0 HA SER A 28 -0.852 -5.472 -3.964 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.900 -6.772 -4.086 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.360 -7.499 -4.498 1.00 0.00 H new ATOM 0 HG SER A 28 1.838 -5.518 -5.920 1.00 0.00 H new ATOM 439 N ALA A 29 -0.306 -7.033 -1.829 1.00 0.00 N ATOM 440 CA ALA A 29 -0.229 -7.572 -0.471 1.00 0.00 C ATOM 441 C ALA A 29 1.219 -7.704 0.008 1.00 0.00 C ATOM 442 O ALA A 29 1.573 -7.127 1.023 1.00 0.00 O ATOM 443 CB ALA A 29 -0.934 -8.917 -0.399 1.00 0.00 C ATOM 0 H ALA A 29 -0.842 -7.615 -2.473 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.731 -6.868 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.870 -9.308 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.981 -8.794 -0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.457 -9.615 -1.087 1.00 0.00 H new ATOM 449 N ALA A 30 2.060 -8.379 -0.786 1.00 0.00 N ATOM 450 CA ALA A 30 3.466 -8.638 -0.432 1.00 0.00 C ATOM 451 C ALA A 30 4.311 -7.356 -0.291 1.00 0.00 C ATOM 452 O ALA A 30 5.318 -7.348 0.422 1.00 0.00 O ATOM 453 CB ALA A 30 4.083 -9.557 -1.469 1.00 0.00 C ATOM 0 H ALA A 30 1.788 -8.762 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 30 3.466 -9.111 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.124 -9.751 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.534 -10.498 -1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.035 -9.083 -2.449 1.00 0.00 H new ATOM 459 N GLU A 31 3.881 -6.275 -0.947 1.00 0.00 N ATOM 460 CA GLU A 31 4.599 -5.005 -0.912 1.00 0.00 C ATOM 461 C GLU A 31 4.358 -4.258 0.401 1.00 0.00 C ATOM 462 O GLU A 31 5.319 -3.893 1.079 1.00 0.00 O ATOM 463 CB GLU A 31 4.207 -4.140 -2.109 1.00 0.00 C ATOM 464 CG GLU A 31 4.541 -4.787 -3.438 1.00 0.00 C ATOM 465 CD GLU A 31 4.221 -3.900 -4.612 1.00 0.00 C ATOM 466 OE1 GLU A 31 4.758 -2.790 -4.685 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.438 -4.308 -5.488 1.00 0.00 O ATOM 0 H GLU A 31 3.032 -6.258 -1.512 1.00 0.00 H new ATOM 0 HA GLU A 31 5.666 -5.222 -0.972 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.137 -3.936 -2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.718 -3.179 -2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.601 -5.041 -3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.988 -5.721 -3.532 1.00 0.00 H new ATOM 474 N LEU A 32 3.075 -4.086 0.770 1.00 0.00 N ATOM 475 CA LEU A 32 2.682 -3.426 2.032 1.00 0.00 C ATOM 476 C LEU A 32 3.122 -4.259 3.248 1.00 0.00 C ATOM 477 O LEU A 32 3.480 -3.709 4.296 1.00 0.00 O ATOM 478 CB LEU A 32 1.159 -3.216 2.059 1.00 0.00 C ATOM 479 CG LEU A 32 0.611 -2.456 3.276 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.093 -1.015 3.279 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.903 -2.499 3.304 1.00 0.00 C ATOM 0 H LEU A 32 2.284 -4.398 0.206 1.00 0.00 H new ATOM 0 HA LEU A 32 3.180 -2.458 2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.869 -2.677 1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.676 -4.192 2.016 1.00 0.00 H new ATOM 0 HG LEU A 32 0.989 -2.949 4.172 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.691 -0.499 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.182 -0.996 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.752 -0.515 2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.266 -1.954 4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.297 -2.039 2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.237 -3.535 3.359 1.00 0.00 H new ATOM 493 N ARG A 33 3.093 -5.583 3.062 1.00 0.00 N ATOM 494 CA ARG A 33 3.587 -6.575 4.021 1.00 0.00 C ATOM 495 C ARG A 33 5.030 -6.300 4.427 1.00 0.00 C ATOM 496 O ARG A 33 5.328 -6.187 5.610 1.00 0.00 O ATOM 497 CB ARG A 33 3.474 -7.949 3.357 1.00 0.00 C ATOM 498 CG ARG A 33 4.079 -9.109 4.104 1.00 0.00 C ATOM 499 CD ARG A 33 4.010 -10.342 3.232 1.00 0.00 C ATOM 500 NE ARG A 33 3.563 -11.514 3.961 1.00 0.00 N ATOM 501 CZ ARG A 33 2.466 -12.203 3.650 1.00 0.00 C ATOM 502 NH1 ARG A 33 1.658 -11.806 2.664 1.00 0.00 N ATOM 503 NH2 ARG A 33 2.168 -13.283 4.341 1.00 0.00 N ATOM 0 H ARG A 33 2.714 -6.006 2.215 1.00 0.00 H new ATOM 0 HA ARG A 33 2.992 -6.530 4.933 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.418 -8.163 3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.944 -7.893 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.114 -8.890 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.543 -9.277 5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.332 -10.156 2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.994 -10.537 2.805 1.00 0.00 H new ATOM 0 HE ARG A 33 4.120 -11.828 4.756 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.876 -10.962 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.822 -12.347 2.440 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.774 -13.583 5.104 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.331 -13.819 4.113 1.00 0.00 H new ATOM 517 N HIS A 34 5.896 -6.131 3.424 1.00 0.00 N ATOM 518 CA HIS A 34 7.326 -5.959 3.643 1.00 0.00 C ATOM 519 C HIS A 34 7.629 -4.617 4.316 1.00 0.00 C ATOM 520 O HIS A 34 8.499 -4.559 5.169 1.00 0.00 O ATOM 521 CB HIS A 34 8.062 -6.087 2.304 1.00 0.00 C ATOM 522 CG HIS A 34 9.537 -6.389 2.399 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.570 -5.659 2.880 1.00 0.00 N flip ATOM 524 CD2 HIS A 34 10.095 -7.549 1.909 1.00 0.00 C flip ATOM 525 CE1 HIS A 34 11.712 -6.381 2.673 1.00 0.00 C flip ATOM 526 NE2 HIS A 34 11.402 -7.516 2.086 1.00 0.00 N flip ATOM 0 H HIS A 34 5.622 -6.110 2.442 1.00 0.00 H new ATOM 0 HA HIS A 34 7.677 -6.739 4.318 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.585 -6.875 1.721 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.934 -5.158 1.749 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.548 -8.360 1.451 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.709 -6.069 2.948 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.060 -8.246 1.814 1.00 0.00 H new ATOM 535 N VAL A 35 6.885 -3.565 3.953 1.00 0.00 N ATOM 536 CA VAL A 35 7.099 -2.218 4.508 1.00 0.00 C ATOM 537 C VAL A 35 6.744 -2.169 6.003 1.00 0.00 C ATOM 538 O VAL A 35 7.487 -1.597 6.792 1.00 0.00 O ATOM 539 CB VAL A 35 6.298 -1.139 3.722 1.00 0.00 C ATOM 540 CG1 VAL A 35 6.530 0.265 4.279 1.00 0.00 C ATOM 541 CG2 VAL A 35 6.673 -1.165 2.248 1.00 0.00 C ATOM 0 H VAL A 35 6.125 -3.619 3.274 1.00 0.00 H new ATOM 0 HA VAL A 35 8.160 -1.992 4.400 1.00 0.00 H new ATOM 0 HB VAL A 35 5.241 -1.380 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.952 0.986 3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.214 0.300 5.322 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.589 0.512 4.212 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.103 -0.404 1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.739 -0.963 2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.446 -2.147 1.832 1.00 0.00 H new ATOM 551 N MET A 36 5.652 -2.823 6.401 1.00 0.00 N ATOM 552 CA MET A 36 5.246 -2.849 7.816 1.00 0.00 C ATOM 553 C MET A 36 6.154 -3.757 8.650 1.00 0.00 C ATOM 554 O MET A 36 6.309 -3.564 9.856 1.00 0.00 O ATOM 555 CB MET A 36 3.791 -3.285 7.960 1.00 0.00 C ATOM 556 CG MET A 36 2.808 -2.313 7.334 1.00 0.00 C ATOM 557 SD MET A 36 2.953 -0.646 8.003 1.00 0.00 S ATOM 558 CE MET A 36 1.715 0.206 7.033 1.00 0.00 C ATOM 0 H MET A 36 5.035 -3.339 5.774 1.00 0.00 H new ATOM 0 HA MET A 36 5.346 -1.832 8.196 1.00 0.00 H new ATOM 0 HB2 MET A 36 3.665 -4.265 7.500 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.556 -3.398 9.018 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.970 -2.283 6.257 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.793 -2.677 7.493 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.777 1.277 7.224 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.888 0.016 5.974 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.724 -0.155 7.309 1.00 0.00 H new ATOM 568 N THR A 37 6.768 -4.735 7.987 1.00 0.00 N ATOM 569 CA THR A 37 7.770 -5.598 8.610 1.00 0.00 C ATOM 570 C THR A 37 9.106 -4.844 8.795 1.00 0.00 C ATOM 571 O THR A 37 9.815 -5.060 9.785 1.00 0.00 O ATOM 572 CB THR A 37 7.959 -6.889 7.773 1.00 0.00 C ATOM 573 OG1 THR A 37 6.697 -7.549 7.633 1.00 0.00 O ATOM 574 CG2 THR A 37 8.936 -7.863 8.411 1.00 0.00 C ATOM 0 H THR A 37 6.586 -4.951 7.007 1.00 0.00 H new ATOM 0 HA THR A 37 7.418 -5.885 9.601 1.00 0.00 H new ATOM 0 HB THR A 37 8.364 -6.587 6.807 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.173 -7.107 6.933 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.030 -8.749 7.782 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.911 -7.386 8.514 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.569 -8.154 9.395 1.00 0.00 H new ATOM 582 N ASN A 38 9.407 -3.926 7.862 1.00 0.00 N ATOM 583 CA ASN A 38 10.587 -3.044 7.944 1.00 0.00 C ATOM 584 C ASN A 38 10.482 -2.067 9.102 1.00 0.00 C ATOM 585 O ASN A 38 11.478 -1.727 9.729 1.00 0.00 O ATOM 586 CB ASN A 38 10.757 -2.220 6.667 1.00 0.00 C ATOM 587 CG ASN A 38 11.304 -2.994 5.486 1.00 0.00 C ATOM 588 OD1 ASN A 38 12.163 -3.967 5.744 1.00 0.00 O flip ATOM 589 ND2 ASN A 38 10.968 -2.698 4.343 1.00 0.00 N flip ATOM 0 H ASN A 38 8.840 -3.773 7.028 1.00 0.00 H new ATOM 0 HA ASN A 38 11.442 -3.704 8.089 1.00 0.00 H new ATOM 0 HB2 ASN A 38 9.791 -1.797 6.392 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.423 -1.383 6.876 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.303 -1.941 4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.354 -3.209 3.549 1.00 0.00 H new ATOM 596 N LEU A 39 9.254 -1.635 9.375 1.00 0.00 N ATOM 597 CA LEU A 39 8.962 -0.694 10.447 1.00 0.00 C ATOM 598 C LEU A 39 8.912 -1.378 11.831 1.00 0.00 C ATOM 599 O LEU A 39 8.616 -0.733 12.840 1.00 0.00 O ATOM 600 CB LEU A 39 7.640 0.015 10.126 1.00 0.00 C ATOM 601 CG LEU A 39 7.726 1.333 9.315 1.00 0.00 C ATOM 602 CD1 LEU A 39 8.338 2.434 10.159 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.507 1.194 8.009 1.00 0.00 C ATOM 0 H LEU A 39 8.429 -1.931 8.854 1.00 0.00 H new ATOM 0 HA LEU A 39 9.769 0.036 10.505 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.008 -0.681 9.575 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.133 0.229 11.067 1.00 0.00 H new ATOM 0 HG LEU A 39 6.701 1.590 9.046 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.391 3.353 9.575 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.721 2.601 11.042 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.342 2.141 10.467 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.527 2.154 7.493 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.527 0.878 8.227 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.025 0.451 7.374 1.00 0.00 H new ATOM 615 N GLY A 40 9.191 -2.687 11.861 1.00 0.00 N ATOM 616 CA GLY A 40 9.368 -3.405 13.112 1.00 0.00 C ATOM 617 C GLY A 40 8.151 -4.205 13.528 1.00 0.00 C ATOM 618 O GLY A 40 8.256 -5.095 14.372 1.00 0.00 O ATOM 0 H GLY A 40 9.298 -3.264 11.027 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.220 -4.078 13.018 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.611 -2.692 13.900 1.00 0.00 H new ATOM 622 N GLU A 41 7.010 -3.910 12.910 1.00 0.00 N ATOM 623 CA GLU A 41 5.726 -4.488 13.316 1.00 0.00 C ATOM 624 C GLU A 41 5.583 -5.940 12.869 1.00 0.00 C ATOM 625 O GLU A 41 4.979 -6.741 13.586 1.00 0.00 O ATOM 626 CB GLU A 41 4.589 -3.654 12.749 1.00 0.00 C ATOM 627 CG GLU A 41 4.657 -2.195 13.158 1.00 0.00 C ATOM 628 CD GLU A 41 3.465 -1.414 12.673 1.00 0.00 C ATOM 629 OE1 GLU A 41 2.381 -1.570 13.268 1.00 0.00 O ATOM 630 OE2 GLU A 41 3.604 -0.640 11.707 1.00 0.00 O ATOM 0 H GLU A 41 6.946 -3.269 12.119 1.00 0.00 H new ATOM 0 HA GLU A 41 5.686 -4.478 14.405 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.605 -3.721 11.661 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.639 -4.074 13.080 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.717 -2.126 14.244 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.568 -1.749 12.759 1.00 0.00 H new ATOM 637 N LYS A 42 6.169 -6.246 11.696 1.00 0.00 N ATOM 638 CA LYS A 42 6.174 -7.594 11.085 1.00 0.00 C ATOM 639 C LYS A 42 4.749 -8.085 10.838 1.00 0.00 C ATOM 640 O LYS A 42 4.205 -8.893 11.597 1.00 0.00 O ATOM 641 CB LYS A 42 6.971 -8.611 11.922 1.00 0.00 C ATOM 642 CG LYS A 42 8.375 -8.146 12.269 1.00 0.00 C ATOM 643 CD LYS A 42 9.116 -9.180 13.094 1.00 0.00 C ATOM 644 CE LYS A 42 10.325 -8.575 13.790 1.00 0.00 C ATOM 645 NZ LYS A 42 9.937 -7.637 14.880 1.00 0.00 N ATOM 0 H LYS A 42 6.662 -5.552 11.134 1.00 0.00 H new ATOM 0 HA LYS A 42 6.680 -7.508 10.124 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.427 -8.816 12.844 1.00 0.00 H new ATOM 0 HB3 LYS A 42 7.034 -9.551 11.373 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.930 -7.945 11.352 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.322 -7.208 12.822 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.442 -9.605 13.837 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.437 -9.999 12.450 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.942 -9.374 14.203 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.936 -8.046 13.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 10.762 -7.447 15.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.599 -6.745 14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.180 -8.063 15.451 1.00 0.00 H new ATOM 659 N LEU A 43 4.147 -7.555 9.782 1.00 0.00 N ATOM 660 CA LEU A 43 2.736 -7.765 9.510 1.00 0.00 C ATOM 661 C LEU A 43 2.511 -9.137 8.876 1.00 0.00 C ATOM 662 O LEU A 43 3.087 -9.446 7.831 1.00 0.00 O ATOM 663 CB LEU A 43 2.226 -6.645 8.599 1.00 0.00 C ATOM 664 CG LEU A 43 0.853 -6.073 8.965 1.00 0.00 C ATOM 665 CD1 LEU A 43 0.910 -5.345 10.303 1.00 0.00 C ATOM 666 CD2 LEU A 43 0.350 -5.140 7.874 1.00 0.00 C ATOM 0 H LEU A 43 4.622 -6.971 9.094 1.00 0.00 H new ATOM 0 HA LEU A 43 2.177 -7.740 10.446 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.953 -5.833 8.608 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.183 -7.022 7.577 1.00 0.00 H new ATOM 0 HG LEU A 43 0.154 -6.905 9.056 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.076 -4.947 10.543 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.220 -6.041 11.083 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.627 -4.526 10.241 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.626 -4.745 8.155 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.052 -4.316 7.748 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.263 -5.690 6.937 1.00 0.00 H new ATOM 678 N THR A 44 1.680 -9.954 9.529 1.00 0.00 N ATOM 679 CA THR A 44 1.409 -11.325 9.079 1.00 0.00 C ATOM 680 C THR A 44 0.391 -11.341 7.938 1.00 0.00 C ATOM 681 O THR A 44 -0.162 -10.303 7.608 1.00 0.00 O ATOM 682 CB THR A 44 0.887 -12.197 10.237 1.00 0.00 C ATOM 683 OG1 THR A 44 -0.278 -11.597 10.811 1.00 0.00 O ATOM 684 CG2 THR A 44 1.952 -12.387 11.308 1.00 0.00 C ATOM 0 H THR A 44 1.179 -9.689 10.377 1.00 0.00 H new ATOM 0 HA THR A 44 2.352 -11.736 8.720 1.00 0.00 H new ATOM 0 HB THR A 44 0.632 -13.177 9.835 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.606 -12.157 11.545 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.554 -13.006 12.111 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.824 -12.875 10.872 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.242 -11.416 11.709 1.00 0.00 H new ATOM 692 N ASP A 45 0.117 -12.526 7.379 1.00 0.00 N ATOM 693 CA ASP A 45 -0.741 -12.671 6.188 1.00 0.00 C ATOM 694 C ASP A 45 -2.171 -12.190 6.457 1.00 0.00 C ATOM 695 O ASP A 45 -2.780 -11.537 5.612 1.00 0.00 O ATOM 696 CB ASP A 45 -0.768 -14.144 5.745 1.00 0.00 C ATOM 697 CG ASP A 45 -1.275 -14.337 4.329 1.00 0.00 C ATOM 698 OD1 ASP A 45 -0.451 -14.294 3.395 1.00 0.00 O ATOM 699 OD2 ASP A 45 -2.482 -14.556 4.138 1.00 0.00 O ATOM 0 H ASP A 45 0.480 -13.410 7.735 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.321 -12.050 5.397 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.237 -14.558 5.823 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.399 -14.710 6.430 1.00 0.00 H new ATOM 704 N GLU A 46 -2.668 -12.486 7.664 1.00 0.00 N ATOM 705 CA GLU A 46 -4.004 -12.072 8.103 1.00 0.00 C ATOM 706 C GLU A 46 -4.105 -10.553 8.267 1.00 0.00 C ATOM 707 O GLU A 46 -5.108 -9.948 7.884 1.00 0.00 O ATOM 708 CB GLU A 46 -4.351 -12.739 9.443 1.00 0.00 C ATOM 709 CG GLU A 46 -4.302 -14.262 9.428 1.00 0.00 C ATOM 710 CD GLU A 46 -5.316 -14.869 8.483 1.00 0.00 C ATOM 711 OE1 GLU A 46 -6.520 -14.860 8.803 1.00 0.00 O ATOM 712 OE2 GLU A 46 -4.911 -15.371 7.422 1.00 0.00 O ATOM 0 H GLU A 46 -2.153 -13.020 8.364 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.707 -12.385 7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.661 -12.374 10.204 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.351 -12.424 9.742 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.302 -14.587 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.480 -14.637 10.436 1.00 0.00 H new ATOM 719 N GLU A 47 -3.051 -9.954 8.823 1.00 0.00 N ATOM 720 CA GLU A 47 -3.006 -8.514 9.074 1.00 0.00 C ATOM 721 C GLU A 47 -2.894 -7.725 7.771 1.00 0.00 C ATOM 722 O GLU A 47 -3.579 -6.725 7.600 1.00 0.00 O ATOM 723 CB GLU A 47 -1.831 -8.157 9.991 1.00 0.00 C ATOM 724 CG GLU A 47 -1.898 -8.777 11.376 1.00 0.00 C ATOM 725 CD GLU A 47 -3.141 -8.376 12.142 1.00 0.00 C ATOM 726 OE1 GLU A 47 -3.247 -7.203 12.549 1.00 0.00 O ATOM 727 OE2 GLU A 47 -4.021 -9.237 12.332 1.00 0.00 O ATOM 0 H GLU A 47 -2.208 -10.451 9.111 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.940 -8.243 9.566 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.904 -8.471 9.511 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.784 -7.073 10.095 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.868 -9.863 11.284 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.016 -8.481 11.944 1.00 0.00 H new ATOM 734 N VAL A 48 -2.038 -8.205 6.856 1.00 0.00 N ATOM 735 CA VAL A 48 -1.795 -7.556 5.559 1.00 0.00 C ATOM 736 C VAL A 48 -3.040 -7.578 4.676 1.00 0.00 C ATOM 737 O VAL A 48 -3.358 -6.577 4.054 1.00 0.00 O ATOM 738 CB VAL A 48 -0.613 -8.218 4.799 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.412 -7.616 3.421 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.668 -8.084 5.579 1.00 0.00 C ATOM 0 H VAL A 48 -1.494 -9.056 6.995 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.537 -6.520 5.777 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.870 -9.271 4.685 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.425 -8.110 2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.316 -7.754 2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.200 -6.551 3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.481 -8.555 5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.894 -7.028 5.728 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.557 -8.572 6.548 1.00 0.00 H new ATOM 750 N ASP A 49 -3.736 -8.715 4.658 1.00 0.00 N ATOM 751 CA ASP A 49 -4.953 -8.898 3.855 1.00 0.00 C ATOM 752 C ASP A 49 -6.053 -7.892 4.256 1.00 0.00 C ATOM 753 O ASP A 49 -6.756 -7.350 3.399 1.00 0.00 O ATOM 754 CB ASP A 49 -5.430 -10.345 4.035 1.00 0.00 C ATOM 755 CG ASP A 49 -6.600 -10.721 3.151 1.00 0.00 C ATOM 756 OD1 ASP A 49 -6.538 -10.466 1.930 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.580 -11.292 3.671 1.00 0.00 O ATOM 0 H ASP A 49 -3.474 -9.539 5.200 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.731 -8.708 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.599 -11.019 3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.711 -10.497 5.077 1.00 0.00 H new ATOM 762 N GLU A 50 -6.136 -7.605 5.561 1.00 0.00 N ATOM 763 CA GLU A 50 -7.084 -6.630 6.108 1.00 0.00 C ATOM 764 C GLU A 50 -6.649 -5.185 5.837 1.00 0.00 C ATOM 765 O GLU A 50 -7.489 -4.313 5.627 1.00 0.00 O ATOM 766 CB GLU A 50 -7.240 -6.851 7.610 1.00 0.00 C ATOM 767 CG GLU A 50 -7.875 -8.183 7.957 1.00 0.00 C ATOM 768 CD GLU A 50 -9.380 -8.182 7.811 1.00 0.00 C ATOM 769 OE1 GLU A 50 -9.877 -8.131 6.675 1.00 0.00 O ATOM 770 OE2 GLU A 50 -10.068 -8.265 8.842 1.00 0.00 O ATOM 0 H GLU A 50 -5.546 -8.044 6.268 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.040 -6.783 5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.260 -6.789 8.083 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.847 -6.047 8.027 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.455 -8.957 7.315 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.616 -8.445 8.983 1.00 0.00 H new ATOM 777 N MET A 51 -5.332 -4.947 5.826 1.00 0.00 N ATOM 778 CA MET A 51 -4.774 -3.613 5.567 1.00 0.00 C ATOM 779 C MET A 51 -4.875 -3.242 4.090 1.00 0.00 C ATOM 780 O MET A 51 -4.973 -2.058 3.766 1.00 0.00 O ATOM 781 CB MET A 51 -3.307 -3.525 6.007 1.00 0.00 C ATOM 782 CG MET A 51 -3.095 -3.574 7.511 1.00 0.00 C ATOM 783 SD MET A 51 -3.876 -2.207 8.379 1.00 0.00 S ATOM 784 CE MET A 51 -3.426 -2.612 10.062 1.00 0.00 C ATOM 0 H MET A 51 -4.628 -5.666 5.995 1.00 0.00 H new ATOM 0 HA MET A 51 -5.365 -2.909 6.152 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.754 -4.344 5.548 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.881 -2.598 5.623 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.489 -4.514 7.897 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.026 -3.566 7.721 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.833 -1.860 10.738 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.830 -3.590 10.321 1.00 0.00 H new ATOM 0 HE3 MET A 51 -2.340 -2.632 10.153 1.00 0.00 H new ATOM 794 N ILE A 52 -4.833 -4.253 3.208 1.00 0.00 N ATOM 795 CA ILE A 52 -4.982 -4.041 1.767 1.00 0.00 C ATOM 796 C ILE A 52 -6.387 -3.537 1.446 1.00 0.00 C ATOM 797 O ILE A 52 -6.508 -2.518 0.808 1.00 0.00 O ATOM 798 CB ILE A 52 -4.627 -5.316 0.921 1.00 0.00 C ATOM 799 CG1 ILE A 52 -3.111 -5.595 0.961 1.00 0.00 C ATOM 800 CG2 ILE A 52 -5.088 -5.193 -0.536 1.00 0.00 C ATOM 801 CD1 ILE A 52 -2.243 -4.456 0.445 1.00 0.00 C ATOM 0 H ILE A 52 -4.696 -5.228 3.473 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.259 -3.277 1.480 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.163 -6.150 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.823 -5.817 1.988 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.904 -6.488 0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.820 -6.099 -1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.169 -5.059 -0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.603 -4.334 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.193 -4.740 0.511 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.498 -4.246 -0.594 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.416 -3.565 1.048 1.00 0.00 H new ATOM 813 N ARG A 53 -7.431 -4.205 1.961 1.00 0.00 N ATOM 814 CA ARG A 53 -8.825 -3.794 1.693 1.00 0.00 C ATOM 815 C ARG A 53 -9.211 -2.495 2.416 1.00 0.00 C ATOM 816 O ARG A 53 -10.161 -1.826 2.014 1.00 0.00 O ATOM 817 CB ARG A 53 -9.829 -4.909 2.013 1.00 0.00 C ATOM 818 CG ARG A 53 -9.769 -5.454 3.433 1.00 0.00 C ATOM 819 CD ARG A 53 -10.763 -6.584 3.643 1.00 0.00 C ATOM 820 NE ARG A 53 -10.611 -7.647 2.642 1.00 0.00 N ATOM 821 CZ ARG A 53 -9.913 -8.771 2.833 1.00 0.00 C ATOM 822 NH1 ARG A 53 -9.381 -9.046 4.016 1.00 0.00 N ATOM 823 NH2 ARG A 53 -9.771 -9.642 1.843 1.00 0.00 N ATOM 0 H ARG A 53 -7.342 -5.025 2.561 1.00 0.00 H new ATOM 0 HA ARG A 53 -8.872 -3.596 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.835 -4.533 1.829 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -9.665 -5.733 1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.761 -5.812 3.643 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.976 -4.651 4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.629 -7.004 4.640 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.777 -6.187 3.598 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.069 -7.519 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.502 -8.397 4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -8.851 -9.907 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.195 -9.455 0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.238 -10.499 1.990 1.00 0.00 H new ATOM 837 N GLU A 54 -8.488 -2.154 3.483 1.00 0.00 N ATOM 838 CA GLU A 54 -8.717 -0.904 4.192 1.00 0.00 C ATOM 839 C GLU A 54 -8.127 0.284 3.403 1.00 0.00 C ATOM 840 O GLU A 54 -8.698 1.373 3.385 1.00 0.00 O ATOM 841 CB GLU A 54 -8.096 -0.981 5.591 1.00 0.00 C ATOM 842 CG GLU A 54 -8.700 -0.011 6.595 1.00 0.00 C ATOM 843 CD GLU A 54 -10.156 -0.320 6.885 1.00 0.00 C ATOM 844 OE1 GLU A 54 -10.422 -1.197 7.731 1.00 0.00 O ATOM 845 OE2 GLU A 54 -11.039 0.305 6.268 1.00 0.00 O ATOM 0 H GLU A 54 -7.740 -2.728 3.872 1.00 0.00 H new ATOM 0 HA GLU A 54 -9.791 -0.745 4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.208 -1.996 5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.026 -0.786 5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.130 -0.050 7.523 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.615 1.006 6.211 1.00 0.00 H new ATOM 852 N ALA A 55 -6.991 0.046 2.738 1.00 0.00 N ATOM 853 CA ALA A 55 -6.302 1.082 1.969 1.00 0.00 C ATOM 854 C ALA A 55 -6.785 1.174 0.518 1.00 0.00 C ATOM 855 O ALA A 55 -6.628 2.208 -0.128 1.00 0.00 O ATOM 856 CB ALA A 55 -4.801 0.844 2.002 1.00 0.00 C ATOM 0 H ALA A 55 -6.529 -0.863 2.719 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.540 2.035 2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.297 1.620 1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.451 0.872 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.578 -0.131 1.569 1.00 0.00 H new ATOM 862 N ASP A 56 -7.370 0.093 0.028 1.00 0.00 N ATOM 863 CA ASP A 56 -7.804 -0.013 -1.360 1.00 0.00 C ATOM 864 C ASP A 56 -9.255 0.424 -1.490 1.00 0.00 C ATOM 865 O ASP A 56 -10.080 0.148 -0.615 1.00 0.00 O ATOM 866 CB ASP A 56 -7.640 -1.453 -1.842 1.00 0.00 C ATOM 867 CG ASP A 56 -7.559 -1.562 -3.342 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.671 -0.954 -3.928 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.387 -2.243 -3.949 1.00 0.00 O ATOM 0 H ASP A 56 -7.559 -0.741 0.583 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.188 0.641 -1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.737 -1.878 -1.402 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.480 -2.049 -1.484 1.00 0.00 H new ATOM 874 N ILE A 57 -9.550 1.151 -2.555 1.00 0.00 N ATOM 875 CA ILE A 57 -10.900 1.636 -2.815 1.00 0.00 C ATOM 876 C ILE A 57 -11.776 0.529 -3.429 1.00 0.00 C ATOM 877 O ILE A 57 -12.806 0.166 -2.861 1.00 0.00 O ATOM 878 CB ILE A 57 -10.873 2.897 -3.733 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.088 4.030 -3.049 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.286 3.366 -4.075 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.854 5.249 -3.923 1.00 0.00 C ATOM 0 H ILE A 57 -8.866 1.422 -3.262 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.342 1.923 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.376 2.626 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.626 4.339 -2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.123 3.641 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.232 4.246 -4.716 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.817 2.570 -4.596 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -12.818 3.617 -3.157 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.294 5.997 -3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.287 4.959 -4.807 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.813 5.667 -4.228 1.00 0.00 H new ATOM 893 N ASP A 58 -11.324 -0.042 -4.545 1.00 0.00 N ATOM 894 CA ASP A 58 -12.171 -0.914 -5.372 1.00 0.00 C ATOM 895 C ASP A 58 -12.171 -2.391 -4.917 1.00 0.00 C ATOM 896 O ASP A 58 -13.009 -3.177 -5.364 1.00 0.00 O ATOM 897 CB ASP A 58 -11.719 -0.805 -6.853 1.00 0.00 C ATOM 898 CG ASP A 58 -10.236 -1.087 -7.062 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.733 -2.035 -6.496 1.00 0.00 O ATOM 900 OD2 ASP A 58 -9.546 -0.342 -7.775 1.00 0.00 O ATOM 0 H ASP A 58 -10.376 0.081 -4.901 1.00 0.00 H new ATOM 0 HA ASP A 58 -13.198 -0.568 -5.257 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -12.301 -1.504 -7.454 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.945 0.196 -7.220 1.00 0.00 H new ATOM 905 N GLY A 59 -11.238 -2.747 -4.017 1.00 0.00 N ATOM 906 CA GLY A 59 -11.133 -4.110 -3.493 1.00 0.00 C ATOM 907 C GLY A 59 -10.614 -5.141 -4.500 1.00 0.00 C ATOM 908 O GLY A 59 -11.240 -6.191 -4.675 1.00 0.00 O ATOM 0 H GLY A 59 -10.544 -2.102 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -10.471 -4.102 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.115 -4.427 -3.141 1.00 0.00 H new ATOM 912 N ASP A 60 -9.492 -4.851 -5.162 1.00 0.00 N ATOM 913 CA ASP A 60 -8.902 -5.791 -6.138 1.00 0.00 C ATOM 914 C ASP A 60 -7.646 -6.486 -5.596 1.00 0.00 C ATOM 915 O ASP A 60 -7.224 -7.510 -6.130 1.00 0.00 O ATOM 916 CB ASP A 60 -8.561 -5.087 -7.482 1.00 0.00 C ATOM 917 CG ASP A 60 -7.649 -3.859 -7.355 1.00 0.00 C ATOM 918 OD1 ASP A 60 -7.131 -3.591 -6.287 1.00 0.00 O ATOM 919 OD2 ASP A 60 -7.529 -3.086 -8.305 1.00 0.00 O ATOM 0 H ASP A 60 -8.971 -3.981 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.664 -6.550 -6.316 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -8.083 -5.810 -8.143 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -9.491 -4.783 -7.962 1.00 0.00 H new ATOM 924 N GLY A 61 -7.072 -5.942 -4.518 1.00 0.00 N ATOM 925 CA GLY A 61 -5.838 -6.485 -3.972 1.00 0.00 C ATOM 926 C GLY A 61 -4.602 -5.644 -4.280 1.00 0.00 C ATOM 927 O GLY A 61 -3.542 -5.868 -3.686 1.00 0.00 O ATOM 0 H GLY A 61 -7.442 -5.135 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -5.941 -6.579 -2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.689 -7.490 -4.367 1.00 0.00 H new ATOM 931 N GLN A 62 -4.718 -4.691 -5.208 1.00 0.00 N ATOM 932 CA GLN A 62 -3.613 -3.783 -5.514 1.00 0.00 C ATOM 933 C GLN A 62 -4.056 -2.336 -5.401 1.00 0.00 C ATOM 934 O GLN A 62 -5.032 -1.894 -6.020 1.00 0.00 O ATOM 935 CB GLN A 62 -3.034 -3.971 -6.906 1.00 0.00 C ATOM 936 CG GLN A 62 -2.710 -5.399 -7.303 1.00 0.00 C ATOM 937 CD GLN A 62 -2.132 -5.497 -8.704 1.00 0.00 C ATOM 938 OE1 GLN A 62 -1.464 -4.599 -9.181 1.00 0.00 O ATOM 939 NE2 GLN A 62 -2.387 -6.582 -9.379 1.00 0.00 N ATOM 0 H GLN A 62 -5.562 -4.529 -5.757 1.00 0.00 H new ATOM 0 HA GLN A 62 -2.842 -4.025 -4.782 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.740 -3.565 -7.630 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -2.123 -3.378 -6.982 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.000 -5.818 -6.590 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -3.615 -6.003 -7.244 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -2.949 -7.323 -8.960 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -2.024 -6.690 -10.326 1.00 0.00 H new ATOM 948 N VAL A 63 -3.246 -1.600 -4.706 1.00 0.00 N ATOM 949 CA VAL A 63 -3.549 -0.251 -4.295 1.00 0.00 C ATOM 950 C VAL A 63 -2.788 0.689 -5.205 1.00 0.00 C ATOM 951 O VAL A 63 -1.564 0.787 -5.120 1.00 0.00 O ATOM 952 CB VAL A 63 -3.152 -0.007 -2.803 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.631 1.350 -2.311 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.690 -1.111 -1.893 1.00 0.00 C ATOM 0 H VAL A 63 -2.329 -1.923 -4.397 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.622 -0.076 -4.371 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.063 -0.023 -2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.337 1.484 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -3.183 2.136 -2.919 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.717 1.404 -2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.395 -0.909 -0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.778 -1.140 -1.960 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.281 -2.072 -2.206 1.00 0.00 H new ATOM 964 N ASN A 64 -3.507 1.344 -6.106 1.00 0.00 N ATOM 965 CA ASN A 64 -2.876 2.225 -7.094 1.00 0.00 C ATOM 966 C ASN A 64 -2.490 3.548 -6.432 1.00 0.00 C ATOM 967 O ASN A 64 -2.641 3.705 -5.218 1.00 0.00 O ATOM 968 CB ASN A 64 -3.792 2.541 -8.298 1.00 0.00 C ATOM 969 CG ASN A 64 -4.780 1.464 -8.714 1.00 0.00 C ATOM 970 OD1 ASN A 64 -4.586 0.273 -8.507 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.864 1.898 -9.326 1.00 0.00 N ATOM 0 H ASN A 64 -4.523 1.286 -6.178 1.00 0.00 H new ATOM 0 HA ASN A 64 -2.001 1.692 -7.466 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -4.354 3.446 -8.068 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.158 2.769 -9.155 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.571 1.235 -9.642 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -5.995 2.897 -9.483 1.00 0.00 H new ATOM 978 N TYR A 65 -2.011 4.501 -7.238 1.00 0.00 N ATOM 979 CA TYR A 65 -1.648 5.828 -6.742 1.00 0.00 C ATOM 980 C TYR A 65 -2.857 6.516 -6.098 1.00 0.00 C ATOM 981 O TYR A 65 -2.798 6.918 -4.946 1.00 0.00 O ATOM 982 CB TYR A 65 -1.077 6.685 -7.888 1.00 0.00 C ATOM 983 CG TYR A 65 -0.971 8.161 -7.558 1.00 0.00 C ATOM 984 CD1 TYR A 65 0.060 8.649 -6.769 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.927 9.060 -8.022 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.131 9.988 -6.445 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.858 10.401 -7.708 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.829 10.863 -6.922 1.00 0.00 C ATOM 989 OH TYR A 65 -0.777 12.200 -6.592 1.00 0.00 O ATOM 0 H TYR A 65 -1.866 4.375 -8.240 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.879 5.715 -5.977 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.088 6.310 -8.151 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.708 6.564 -8.768 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.817 7.972 -6.403 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.737 8.701 -8.639 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.934 10.352 -5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.608 11.085 -8.077 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.527 12.670 -7.013 1.00 0.00 H new ATOM 999 N GLU A 66 -3.946 6.587 -6.855 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.192 7.247 -6.455 1.00 0.00 C ATOM 1001 C GLU A 66 -5.813 6.605 -5.201 1.00 0.00 C ATOM 1002 O GLU A 66 -6.360 7.300 -4.348 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.188 7.199 -7.632 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.427 5.789 -8.174 1.00 0.00 C ATOM 1005 CD GLU A 66 -5.683 5.473 -9.460 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -4.447 5.627 -9.502 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -6.330 5.039 -10.425 1.00 0.00 O ATOM 0 H GLU A 66 -3.992 6.178 -7.788 1.00 0.00 H new ATOM 0 HA GLU A 66 -4.963 8.282 -6.200 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.140 7.621 -7.309 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -5.816 7.831 -8.438 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.133 5.066 -7.413 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.495 5.656 -8.345 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.659 5.286 -5.089 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.223 4.505 -3.999 1.00 0.00 C ATOM 1016 C GLU A 67 -5.422 4.693 -2.711 1.00 0.00 C ATOM 1017 O GLU A 67 -5.992 4.727 -1.616 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.274 3.037 -4.431 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.288 2.800 -5.541 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.554 1.342 -5.791 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.764 0.680 -6.487 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.558 0.834 -5.281 1.00 0.00 O ATOM 0 H GLU A 67 -5.133 4.728 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.234 4.849 -3.782 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.286 2.725 -4.771 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.526 2.416 -3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.224 3.295 -5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.927 3.261 -6.460 1.00 0.00 H new ATOM 1029 N PHE A 68 -4.107 4.877 -2.870 1.00 0.00 N ATOM 1030 CA PHE A 68 -3.206 5.139 -1.757 1.00 0.00 C ATOM 1031 C PHE A 68 -3.422 6.550 -1.207 1.00 0.00 C ATOM 1032 O PHE A 68 -3.530 6.712 0.001 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.750 4.944 -2.210 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.716 5.063 -1.121 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.657 4.140 -0.091 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.213 6.089 -1.148 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.309 4.240 0.892 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.176 6.197 -0.167 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.226 5.270 0.852 1.00 0.00 C ATOM 0 H PHE A 68 -3.643 4.847 -3.778 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.420 4.433 -0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.658 3.960 -2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.526 5.679 -2.983 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.374 3.333 -0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.183 6.814 -1.948 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.346 3.513 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 68 1.890 7.007 -0.197 1.00 0.00 H new ATOM 0 HZ PHE A 68 1.983 5.350 1.619 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.547 7.547 -2.108 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.698 8.965 -1.716 1.00 0.00 C ATOM 1051 C VAL A 69 -4.975 9.184 -0.910 1.00 0.00 C ATOM 1052 O VAL A 69 -4.944 9.882 0.100 1.00 0.00 O ATOM 1053 CB VAL A 69 -3.681 9.941 -2.938 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -3.822 11.399 -2.500 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.404 9.794 -3.735 1.00 0.00 C ATOM 0 H VAL A 69 -3.546 7.395 -3.117 1.00 0.00 H new ATOM 0 HA VAL A 69 -2.831 9.194 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.535 9.673 -3.561 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -3.806 12.046 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -4.765 11.530 -1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -2.995 11.662 -1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.420 10.485 -4.578 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.549 10.019 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.321 8.772 -4.105 1.00 0.00 H new ATOM 1065 N GLN A 70 -6.070 8.545 -1.325 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.351 8.697 -0.641 1.00 0.00 C ATOM 1067 C GLN A 70 -7.315 8.149 0.775 1.00 0.00 C ATOM 1068 O GLN A 70 -7.847 8.781 1.659 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.480 8.029 -1.419 1.00 0.00 C ATOM 1070 CG GLN A 70 -8.824 8.709 -2.736 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.746 9.930 -2.649 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -9.776 10.630 -1.524 1.00 0.00 O flip ATOM 1073 NE2 GLN A 70 -10.465 10.222 -3.600 1.00 0.00 N flip ATOM 0 H GLN A 70 -6.094 7.919 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.542 9.769 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.204 6.994 -1.620 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.372 8.005 -0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.895 9.016 -3.216 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.292 7.973 -3.389 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -10.426 9.670 -4.457 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -11.101 11.017 -3.533 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.642 7.012 0.985 1.00 0.00 N ATOM 1083 CA HIS A 71 -6.505 6.425 2.327 1.00 0.00 C ATOM 1084 C HIS A 71 -5.602 7.292 3.220 1.00 0.00 C ATOM 1085 O HIS A 71 -5.876 7.461 4.411 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.948 4.990 2.231 1.00 0.00 C ATOM 1087 CG HIS A 71 -5.873 4.261 3.547 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -6.986 3.845 4.244 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -4.808 3.897 4.299 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -6.613 3.257 5.363 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -5.297 3.271 5.418 1.00 0.00 N ATOM 0 H HIS A 71 -6.184 6.479 0.246 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.495 6.388 2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -6.573 4.416 1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -4.950 5.029 1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -3.768 4.067 4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -7.273 2.836 6.107 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -4.732 2.879 6.172 1.00 0.00 H new ATOM 1100 N MET A 72 -4.547 7.851 2.619 1.00 0.00 N ATOM 1101 CA MET A 72 -3.560 8.665 3.337 1.00 0.00 C ATOM 1102 C MET A 72 -4.129 10.022 3.757 1.00 0.00 C ATOM 1103 O MET A 72 -3.642 10.639 4.698 1.00 0.00 O ATOM 1104 CB MET A 72 -2.319 8.874 2.460 1.00 0.00 C ATOM 1105 CG MET A 72 -1.520 7.603 2.213 1.00 0.00 C ATOM 1106 SD MET A 72 -0.534 7.082 3.624 1.00 0.00 S ATOM 1107 CE MET A 72 0.897 8.144 3.423 1.00 0.00 C ATOM 0 H MET A 72 -4.353 7.752 1.622 1.00 0.00 H new ATOM 0 HA MET A 72 -3.288 8.125 4.244 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.629 9.289 1.501 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.672 9.613 2.933 1.00 0.00 H new ATOM 0 HG2 MET A 72 -2.206 6.800 1.944 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.861 7.759 1.359 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.611 7.947 4.222 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.366 7.944 2.460 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.584 9.187 3.465 1.00 0.00 H new ATOM 1117 N THR A 73 -5.169 10.476 3.063 1.00 0.00 N ATOM 1118 CA THR A 73 -5.794 11.756 3.373 1.00 0.00 C ATOM 1119 C THR A 73 -7.136 11.584 4.087 1.00 0.00 C ATOM 1120 O THR A 73 -7.719 12.564 4.548 1.00 0.00 O ATOM 1121 CB THR A 73 -5.992 12.613 2.106 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.730 11.887 1.114 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.652 13.045 1.531 1.00 0.00 C ATOM 0 H THR A 73 -5.596 9.976 2.283 1.00 0.00 H new ATOM 0 HA THR A 73 -5.109 12.272 4.046 1.00 0.00 H new ATOM 0 HB THR A 73 -6.557 13.501 2.390 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.167 11.176 0.743 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.817 13.648 0.638 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.111 13.634 2.272 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.067 12.163 1.270 1.00 0.00 H new