USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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 Single : A 10 GLN : amide:sc= -0.165 K(o=-0.16,f=-2.3!) USER MOD Single : A 12 GLN : amide:sc= -2.01! C(o=-2!,f=-5.2!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 159:sc= -1.83 (180deg=-2.33) USER MOD Single : A 23 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.8!) USER MOD Single : A 27 ASN : amide:sc= -0.0197 K(o=-0.02,f=-5.2!) USER MOD Single : A 29 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.027) USER MOD Single : A 34 THR OG1 : rot -4:sc= 0.209 USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0134) USER MOD Single : A 47 GLN : amide:sc= -0.0106 X(o=-0.011,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.591 7.786 1.460 1.00 0.00 N ATOM 84 CA PHE A 9 2.433 6.363 1.707 1.00 0.00 C ATOM 85 C PHE A 9 3.656 5.583 1.222 1.00 0.00 C ATOM 86 O PHE A 9 3.522 4.608 0.484 1.00 0.00 O ATOM 87 CB PHE A 9 1.205 5.906 0.918 1.00 0.00 C ATOM 88 CG PHE A 9 -0.034 6.778 1.133 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.614 6.843 2.361 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.554 7.488 0.097 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.764 7.652 2.561 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.704 8.298 0.297 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.284 8.362 1.525 1.00 0.00 C ATOM 0 HA PHE A 9 2.321 6.181 2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.451 5.898 -0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.967 4.880 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.200 6.280 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.093 7.436 -0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.225 7.703 3.536 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.117 8.862 -0.526 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.158 8.977 1.677 1.00 0.00 H new ATOM 103 N GLN A 10 4.821 6.041 1.657 1.00 0.00 N ATOM 104 CA GLN A 10 6.067 5.398 1.276 1.00 0.00 C ATOM 105 C GLN A 10 6.234 4.076 2.029 1.00 0.00 C ATOM 106 O GLN A 10 6.154 3.004 1.432 1.00 0.00 O ATOM 107 CB GLN A 10 7.260 6.324 1.523 1.00 0.00 C ATOM 108 CG GLN A 10 8.532 5.519 1.794 1.00 0.00 C ATOM 109 CD GLN A 10 9.780 6.322 1.421 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.714 7.354 0.773 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.916 5.794 1.865 1.00 0.00 N ATOM 0 H GLN A 10 4.928 6.850 2.270 1.00 0.00 H new ATOM 0 HA GLN A 10 6.031 5.183 0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.411 6.968 0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.050 6.975 2.371 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.574 5.243 2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.508 4.591 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.900 4.927 2.402 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.804 6.256 1.669 1.00 0.00 H new ATOM 120 N VAL A 11 6.463 4.197 3.328 1.00 0.00 N ATOM 121 CA VAL A 11 6.642 3.025 4.168 1.00 0.00 C ATOM 122 C VAL A 11 5.618 1.958 3.773 1.00 0.00 C ATOM 123 O VAL A 11 5.989 0.859 3.364 1.00 0.00 O ATOM 124 CB VAL A 11 6.553 3.420 5.644 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.821 2.218 6.551 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.511 4.571 5.961 1.00 0.00 C ATOM 0 H VAL A 11 6.529 5.088 3.819 1.00 0.00 H new ATOM 0 HA VAL A 11 7.633 2.597 4.019 1.00 0.00 H new ATOM 0 HB VAL A 11 5.537 3.765 5.838 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.752 2.527 7.594 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.083 1.441 6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.820 1.829 6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.429 4.833 7.016 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.534 4.264 5.742 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.254 5.437 5.351 1.00 0.00 H new ATOM 136 N GLN A 12 4.351 2.320 3.909 1.00 0.00 N ATOM 137 CA GLN A 12 3.272 1.408 3.571 1.00 0.00 C ATOM 138 C GLN A 12 3.519 0.779 2.198 1.00 0.00 C ATOM 139 O GLN A 12 3.385 -0.433 2.034 1.00 0.00 O ATOM 140 CB GLN A 12 1.919 2.121 3.612 1.00 0.00 C ATOM 141 CG GLN A 12 1.582 2.578 5.033 1.00 0.00 C ATOM 142 CD GLN A 12 1.618 4.104 5.141 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.348 4.785 4.439 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.792 4.601 6.057 1.00 0.00 N ATOM 0 H GLN A 12 4.047 3.233 4.249 1.00 0.00 H new ATOM 0 HA GLN A 12 3.249 0.612 4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.938 2.982 2.944 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.140 1.451 3.247 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.593 2.213 5.311 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.292 2.143 5.737 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.208 3.974 6.611 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.742 5.609 6.206 1.00 0.00 H new ATOM 153 N LEU A 13 3.874 1.631 1.248 1.00 0.00 N ATOM 154 CA LEU A 13 4.141 1.173 -0.105 1.00 0.00 C ATOM 155 C LEU A 13 5.340 0.223 -0.091 1.00 0.00 C ATOM 156 O LEU A 13 5.401 -0.717 -0.882 1.00 0.00 O ATOM 157 CB LEU A 13 4.312 2.364 -1.050 1.00 0.00 C ATOM 158 CG LEU A 13 3.024 2.948 -1.634 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.316 4.201 -2.462 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.262 1.894 -2.440 1.00 0.00 C ATOM 0 H LEU A 13 3.983 2.635 1.388 1.00 0.00 H new ATOM 0 HA LEU A 13 3.291 0.609 -0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.836 3.155 -0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.955 2.058 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 13 2.380 3.251 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.384 4.596 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.785 4.954 -1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.987 3.947 -3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.350 2.334 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.888 1.539 -3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.004 1.057 -1.792 1.00 0.00 H new ATOM 172 N GLU A 14 6.264 0.500 0.818 1.00 0.00 N ATOM 173 CA GLU A 14 7.457 -0.318 0.946 1.00 0.00 C ATOM 174 C GLU A 14 7.110 -1.669 1.575 1.00 0.00 C ATOM 175 O GLU A 14 7.383 -2.718 0.993 1.00 0.00 O ATOM 176 CB GLU A 14 8.533 0.405 1.758 1.00 0.00 C ATOM 177 CG GLU A 14 9.429 -0.594 2.494 1.00 0.00 C ATOM 178 CD GLU A 14 10.821 -0.008 2.735 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.468 0.353 1.728 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.208 0.066 3.921 1.00 0.00 O ATOM 0 H GLU A 14 6.210 1.280 1.473 1.00 0.00 H new ATOM 0 HA GLU A 14 7.860 -0.497 -0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.139 1.023 1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.062 1.075 2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.974 -0.863 3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.513 -1.511 1.911 1.00 0.00 H new ATOM 187 N GLN A 15 6.512 -1.599 2.755 1.00 0.00 N ATOM 188 CA GLN A 15 6.124 -2.804 3.470 1.00 0.00 C ATOM 189 C GLN A 15 5.247 -3.689 2.582 1.00 0.00 C ATOM 190 O GLN A 15 5.458 -4.898 2.503 1.00 0.00 O ATOM 191 CB GLN A 15 5.408 -2.459 4.777 1.00 0.00 C ATOM 192 CG GLN A 15 6.408 -2.294 5.923 1.00 0.00 C ATOM 193 CD GLN A 15 5.749 -2.587 7.273 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.827 -3.682 7.806 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.098 -1.551 7.793 1.00 0.00 N ATOM 0 H GLN A 15 6.287 -0.727 3.234 1.00 0.00 H new ATOM 0 HA GLN A 15 7.027 -3.359 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.838 -1.538 4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.694 -3.245 5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.253 -2.967 5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.805 -1.279 5.921 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.072 -0.662 7.294 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.624 -1.645 8.691 1.00 0.00 H new ATOM 204 N LEU A 16 4.282 -3.052 1.935 1.00 0.00 N ATOM 205 CA LEU A 16 3.373 -3.766 1.056 1.00 0.00 C ATOM 206 C LEU A 16 4.173 -4.435 -0.064 1.00 0.00 C ATOM 207 O LEU A 16 4.090 -5.647 -0.253 1.00 0.00 O ATOM 208 CB LEU A 16 2.271 -2.832 0.551 1.00 0.00 C ATOM 209 CG LEU A 16 1.255 -2.367 1.596 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.362 -1.257 1.037 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.438 -3.546 2.129 1.00 0.00 C ATOM 0 H LEU A 16 4.110 -2.049 2.002 1.00 0.00 H new ATOM 0 HA LEU A 16 2.861 -4.559 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.741 -1.951 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.733 -3.338 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 16 1.802 -1.946 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.351 -0.945 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.978 -0.406 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.178 -1.628 0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.277 -3.188 2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.099 -4.018 1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.106 -4.273 2.591 1.00 0.00 H new ATOM 223 N ARG A 17 4.930 -3.614 -0.778 1.00 0.00 N ATOM 224 CA ARG A 17 5.744 -4.111 -1.874 1.00 0.00 C ATOM 225 C ARG A 17 6.389 -5.445 -1.494 1.00 0.00 C ATOM 226 O ARG A 17 6.410 -6.380 -2.294 1.00 0.00 O ATOM 227 CB ARG A 17 6.840 -3.110 -2.244 1.00 0.00 C ATOM 228 CG ARG A 17 7.465 -3.455 -3.597 1.00 0.00 C ATOM 229 CD ARG A 17 8.186 -2.245 -4.193 1.00 0.00 C ATOM 230 NE ARG A 17 9.192 -2.692 -5.183 1.00 0.00 N ATOM 231 CZ ARG A 17 9.886 -1.863 -5.975 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.689 -0.540 -5.898 1.00 0.00 N ATOM 233 NH2 ARG A 17 10.778 -2.358 -6.844 1.00 0.00 N ATOM 0 H ARG A 17 4.996 -2.609 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 17 5.090 -4.252 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.422 -2.104 -2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.611 -3.108 -1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.168 -4.279 -3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.690 -3.795 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.465 -1.580 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.671 -1.674 -3.401 1.00 0.00 H new ATOM 0 HE ARG A 17 9.368 -3.693 -5.268 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.010 -0.163 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.218 0.090 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.928 -3.365 -6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.306 -1.728 -7.447 1.00 0.00 H new ATOM 247 N SER A 18 6.901 -5.492 -0.272 1.00 0.00 N ATOM 248 CA SER A 18 7.545 -6.696 0.224 1.00 0.00 C ATOM 249 C SER A 18 6.539 -7.848 0.267 1.00 0.00 C ATOM 250 O SER A 18 6.833 -8.951 -0.192 1.00 0.00 O ATOM 251 CB SER A 18 8.148 -6.466 1.611 1.00 0.00 C ATOM 252 OG SER A 18 8.661 -7.670 2.176 1.00 0.00 O ATOM 0 H SER A 18 6.883 -4.715 0.389 1.00 0.00 H new ATOM 0 HA SER A 18 8.356 -6.956 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.948 -5.729 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.388 -6.050 2.272 1.00 0.00 H new ATOM 0 HG SER A 18 9.039 -7.481 3.060 1.00 0.00 H new ATOM 258 N MET A 19 5.373 -7.553 0.822 1.00 0.00 N ATOM 259 CA MET A 19 4.322 -8.550 0.931 1.00 0.00 C ATOM 260 C MET A 19 3.979 -9.137 -0.440 1.00 0.00 C ATOM 261 O MET A 19 3.363 -10.198 -0.529 1.00 0.00 O ATOM 262 CB MET A 19 3.072 -7.911 1.540 1.00 0.00 C ATOM 263 CG MET A 19 3.165 -7.873 3.067 1.00 0.00 C ATOM 264 SD MET A 19 1.875 -8.879 3.782 1.00 0.00 S ATOM 265 CE MET A 19 0.851 -7.605 4.499 1.00 0.00 C ATOM 0 H MET A 19 5.133 -6.637 1.201 1.00 0.00 H new ATOM 0 HA MET A 19 4.677 -9.356 1.572 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.952 -6.899 1.154 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.188 -8.474 1.240 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.141 -8.236 3.389 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.074 -6.846 3.420 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.156 -7.992 4.654 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.272 -7.295 5.456 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.811 -6.749 3.826 1.00 0.00 H new ATOM 275 N GLY A 20 4.392 -8.420 -1.475 1.00 0.00 N ATOM 276 CA GLY A 20 4.137 -8.857 -2.837 1.00 0.00 C ATOM 277 C GLY A 20 3.075 -7.979 -3.504 1.00 0.00 C ATOM 278 O GLY A 20 2.456 -8.385 -4.486 1.00 0.00 O ATOM 0 H GLY A 20 4.901 -7.540 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.061 -8.819 -3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.806 -9.896 -2.834 1.00 0.00 H new ATOM 282 N PHE A 21 2.897 -6.792 -2.943 1.00 0.00 N ATOM 283 CA PHE A 21 1.921 -5.854 -3.470 1.00 0.00 C ATOM 284 C PHE A 21 2.576 -4.867 -4.438 1.00 0.00 C ATOM 285 O PHE A 21 2.834 -3.719 -4.078 1.00 0.00 O ATOM 286 CB PHE A 21 1.353 -5.081 -2.278 1.00 0.00 C ATOM 287 CG PHE A 21 0.365 -5.884 -1.429 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.777 -6.366 -1.988 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.630 -6.116 -0.115 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.694 -7.111 -1.200 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.287 -6.862 0.673 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.429 -7.343 0.114 1.00 0.00 C ATOM 0 H PHE A 21 3.412 -6.458 -2.128 1.00 0.00 H new ATOM 0 HA PHE A 21 1.144 -6.392 -4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.177 -4.753 -1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.855 -4.183 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.987 -6.182 -3.031 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.537 -5.733 0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.601 -7.493 -1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.077 -7.047 1.716 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.126 -7.910 0.713 1.00 0.00 H new ATOM 302 N LEU A 22 2.827 -5.349 -5.646 1.00 0.00 N ATOM 303 CA LEU A 22 3.448 -4.524 -6.667 1.00 0.00 C ATOM 304 C LEU A 22 2.362 -3.772 -7.439 1.00 0.00 C ATOM 305 O LEU A 22 2.376 -3.744 -8.669 1.00 0.00 O ATOM 306 CB LEU A 22 4.362 -5.369 -7.557 1.00 0.00 C ATOM 307 CG LEU A 22 5.114 -6.504 -6.860 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.412 -6.150 -5.402 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.351 -7.824 -6.985 1.00 0.00 C ATOM 0 H LEU A 22 2.611 -6.301 -5.941 1.00 0.00 H new ATOM 0 HA LEU A 22 4.093 -3.773 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.761 -5.797 -8.359 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.093 -4.709 -8.024 1.00 0.00 H new ATOM 0 HG LEU A 22 6.073 -6.637 -7.361 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.947 -6.974 -4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.025 -5.250 -5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.476 -5.974 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.907 -8.615 -6.481 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.368 -7.721 -6.525 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.233 -8.078 -8.038 1.00 0.00 H new ATOM 321 N ASN A 23 1.446 -3.182 -6.685 1.00 0.00 N ATOM 322 CA ASN A 23 0.354 -2.432 -7.283 1.00 0.00 C ATOM 323 C ASN A 23 0.267 -1.054 -6.624 1.00 0.00 C ATOM 324 O ASN A 23 -0.773 -0.688 -6.079 1.00 0.00 O ATOM 325 CB ASN A 23 -0.983 -3.143 -7.071 1.00 0.00 C ATOM 326 CG ASN A 23 -1.917 -2.922 -8.263 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.587 -2.251 -9.227 1.00 0.00 O ATOM 328 ND2 ASN A 23 -3.098 -3.522 -8.144 1.00 0.00 N ATOM 0 H ASN A 23 1.437 -3.208 -5.665 1.00 0.00 H new ATOM 0 HA ASN A 23 0.550 -2.344 -8.352 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.813 -4.210 -6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.455 -2.773 -6.161 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.791 -3.435 -8.887 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.310 -4.069 -7.310 1.00 0.00 H new ATOM 335 N ARG A 24 1.372 -0.327 -6.696 1.00 0.00 N ATOM 336 CA ARG A 24 1.433 1.002 -6.113 1.00 0.00 C ATOM 337 C ARG A 24 0.112 1.741 -6.337 1.00 0.00 C ATOM 338 O ARG A 24 -0.564 2.115 -5.380 1.00 0.00 O ATOM 339 CB ARG A 24 2.575 1.819 -6.722 1.00 0.00 C ATOM 340 CG ARG A 24 3.468 2.412 -5.630 1.00 0.00 C ATOM 341 CD ARG A 24 4.939 2.076 -5.883 1.00 0.00 C ATOM 342 NE ARG A 24 5.800 3.178 -5.397 1.00 0.00 N ATOM 343 CZ ARG A 24 7.139 3.139 -5.393 1.00 0.00 C ATOM 344 NH1 ARG A 24 7.779 2.054 -5.848 1.00 0.00 N ATOM 345 NH2 ARG A 24 7.839 4.186 -4.934 1.00 0.00 N ATOM 0 H ARG A 24 2.233 -0.634 -7.150 1.00 0.00 H new ATOM 0 HA ARG A 24 1.613 0.887 -5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.170 1.185 -7.379 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.166 2.620 -7.337 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.339 3.494 -5.597 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.165 2.025 -4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.201 1.148 -5.376 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.106 1.915 -6.948 1.00 0.00 H new ATOM 0 HE ARG A 24 5.345 4.020 -5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.247 1.257 -6.198 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.799 2.025 -5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.352 5.013 -4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.859 4.156 -4.931 1.00 0.00 H new ATOM 359 N GLU A 25 -0.216 1.929 -7.607 1.00 0.00 N ATOM 360 CA GLU A 25 -1.444 2.616 -7.968 1.00 0.00 C ATOM 361 C GLU A 25 -2.580 2.201 -7.031 1.00 0.00 C ATOM 362 O GLU A 25 -3.129 3.033 -6.309 1.00 0.00 O ATOM 363 CB GLU A 25 -1.813 2.348 -9.428 1.00 0.00 C ATOM 364 CG GLU A 25 -2.424 3.593 -10.077 1.00 0.00 C ATOM 365 CD GLU A 25 -1.838 3.828 -11.470 1.00 0.00 C ATOM 366 OE1 GLU A 25 -2.334 3.173 -12.413 1.00 0.00 O ATOM 367 OE2 GLU A 25 -0.908 4.658 -11.562 1.00 0.00 O ATOM 0 H GLU A 25 0.347 1.618 -8.398 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.283 3.688 -7.859 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.925 2.044 -9.981 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.521 1.521 -9.482 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.505 3.477 -10.148 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.238 4.464 -9.448 1.00 0.00 H new ATOM 374 N ALA A 26 -2.899 0.916 -7.072 1.00 0.00 N ATOM 375 CA ALA A 26 -3.960 0.381 -6.235 1.00 0.00 C ATOM 376 C ALA A 26 -3.606 0.607 -4.764 1.00 0.00 C ATOM 377 O ALA A 26 -4.389 1.189 -4.015 1.00 0.00 O ATOM 378 CB ALA A 26 -4.172 -1.098 -6.563 1.00 0.00 C ATOM 0 H ALA A 26 -2.442 0.229 -7.672 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.900 0.896 -6.431 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.968 -1.499 -5.935 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.450 -1.202 -7.612 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.250 -1.648 -6.376 1.00 0.00 H new ATOM 384 N ASN A 27 -2.425 0.134 -4.393 1.00 0.00 N ATOM 385 CA ASN A 27 -1.957 0.278 -3.025 1.00 0.00 C ATOM 386 C ASN A 27 -2.281 1.687 -2.525 1.00 0.00 C ATOM 387 O ASN A 27 -2.875 1.850 -1.460 1.00 0.00 O ATOM 388 CB ASN A 27 -0.443 0.081 -2.936 1.00 0.00 C ATOM 389 CG ASN A 27 -0.050 -1.341 -3.343 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.848 -2.263 -3.323 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.222 -1.466 -3.711 1.00 0.00 N ATOM 0 H ASN A 27 -1.778 -0.349 -5.016 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.455 -0.478 -2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.060 0.800 -3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.106 0.278 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.582 -2.376 -4.000 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.837 -0.652 -3.705 1.00 0.00 H new ATOM 398 N LEU A 28 -1.876 2.669 -3.317 1.00 0.00 N ATOM 399 CA LEU A 28 -2.115 4.059 -2.968 1.00 0.00 C ATOM 400 C LEU A 28 -3.597 4.249 -2.637 1.00 0.00 C ATOM 401 O LEU A 28 -3.957 4.449 -1.478 1.00 0.00 O ATOM 402 CB LEU A 28 -1.609 4.984 -4.076 1.00 0.00 C ATOM 403 CG LEU A 28 -1.115 6.361 -3.626 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.412 6.439 -3.675 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.772 7.474 -4.446 1.00 0.00 C ATOM 0 H LEU A 28 -1.384 2.529 -4.199 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.551 4.331 -2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.796 4.481 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.413 5.126 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.412 6.507 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.736 7.428 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.836 5.683 -3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.753 6.262 -4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.404 8.442 -4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.527 7.342 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.853 7.431 -4.317 1.00 0.00 H new ATOM 417 N GLN A 29 -4.416 4.180 -3.676 1.00 0.00 N ATOM 418 CA GLN A 29 -5.850 4.342 -3.510 1.00 0.00 C ATOM 419 C GLN A 29 -6.319 3.646 -2.231 1.00 0.00 C ATOM 420 O GLN A 29 -6.929 4.274 -1.366 1.00 0.00 O ATOM 421 CB GLN A 29 -6.607 3.814 -4.731 1.00 0.00 C ATOM 422 CG GLN A 29 -6.455 4.761 -5.923 1.00 0.00 C ATOM 423 CD GLN A 29 -7.505 5.873 -5.876 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.699 5.639 -5.952 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.993 7.094 -5.746 1.00 0.00 N ATOM 0 H GLN A 29 -4.114 4.014 -4.636 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.067 5.406 -3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.231 2.826 -4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.663 3.698 -4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.457 5.198 -5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.555 4.201 -6.853 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.982 7.220 -5.688 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.611 7.904 -5.704 1.00 0.00 H new ATOM 434 N ALA A 30 -6.016 2.359 -2.151 1.00 0.00 N ATOM 435 CA ALA A 30 -6.399 1.571 -0.991 1.00 0.00 C ATOM 436 C ALA A 30 -5.923 2.278 0.280 1.00 0.00 C ATOM 437 O ALA A 30 -6.699 2.471 1.214 1.00 0.00 O ATOM 438 CB ALA A 30 -5.826 0.158 -1.122 1.00 0.00 C ATOM 0 H ALA A 30 -5.510 1.842 -2.870 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.483 1.479 -0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.113 -0.433 -0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.217 -0.311 -2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.739 0.210 -1.182 1.00 0.00 H new ATOM 444 N LEU A 31 -4.650 2.644 0.273 1.00 0.00 N ATOM 445 CA LEU A 31 -4.061 3.325 1.414 1.00 0.00 C ATOM 446 C LEU A 31 -4.816 4.632 1.667 1.00 0.00 C ATOM 447 O LEU A 31 -5.240 4.900 2.790 1.00 0.00 O ATOM 448 CB LEU A 31 -2.557 3.513 1.208 1.00 0.00 C ATOM 449 CG LEU A 31 -1.685 2.285 1.476 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.441 2.291 0.584 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.325 2.180 2.959 1.00 0.00 C ATOM 0 H LEU A 31 -4.010 2.482 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.162 2.718 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.389 3.836 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.220 4.322 1.856 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.261 1.396 1.221 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.162 1.408 0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.744 2.283 -0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.146 3.187 0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.705 1.298 3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.776 3.071 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.237 2.096 3.550 1.00 0.00 H new ATOM 463 N ILE A 32 -4.959 5.410 0.605 1.00 0.00 N ATOM 464 CA ILE A 32 -5.655 6.682 0.698 1.00 0.00 C ATOM 465 C ILE A 32 -6.991 6.477 1.415 1.00 0.00 C ATOM 466 O ILE A 32 -7.394 7.302 2.233 1.00 0.00 O ATOM 467 CB ILE A 32 -5.791 7.321 -0.685 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.417 7.568 -1.313 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.628 8.600 -0.619 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.486 7.470 -2.838 1.00 0.00 C ATOM 0 H ILE A 32 -4.605 5.184 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.078 7.389 1.295 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.321 6.622 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.053 8.554 -1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.702 6.840 -0.930 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.709 9.034 -1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.624 8.364 -0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.148 9.315 0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.497 7.650 -3.259 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.827 6.475 -3.124 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.184 8.216 -3.219 1.00 0.00 H new ATOM 482 N ALA A 33 -7.641 5.372 1.081 1.00 0.00 N ATOM 483 CA ALA A 33 -8.923 5.047 1.682 1.00 0.00 C ATOM 484 C ALA A 33 -8.725 4.756 3.171 1.00 0.00 C ATOM 485 O ALA A 33 -9.513 5.199 4.005 1.00 0.00 O ATOM 486 CB ALA A 33 -9.554 3.869 0.936 1.00 0.00 C ATOM 0 H ALA A 33 -7.304 4.690 0.402 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.609 5.890 1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.516 3.626 1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.702 4.138 -0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.894 3.003 0.999 1.00 0.00 H new ATOM 492 N THR A 34 -7.667 4.012 3.460 1.00 0.00 N ATOM 493 CA THR A 34 -7.355 3.656 4.833 1.00 0.00 C ATOM 494 C THR A 34 -6.443 4.711 5.463 1.00 0.00 C ATOM 495 O THR A 34 -5.540 4.378 6.229 1.00 0.00 O ATOM 496 CB THR A 34 -6.748 2.251 4.831 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.528 2.401 4.110 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.559 1.264 3.990 1.00 0.00 C ATOM 0 H THR A 34 -7.015 3.646 2.766 1.00 0.00 H new ATOM 0 HA THR A 34 -8.253 3.637 5.451 1.00 0.00 H new ATOM 0 HB THR A 34 -6.679 1.884 5.855 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.455 3.320 3.778 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.085 0.283 4.023 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.571 1.192 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.600 1.613 2.958 1.00 0.00 H new ATOM 506 N GLY A 35 -6.712 5.961 5.117 1.00 0.00 N ATOM 507 CA GLY A 35 -5.927 7.067 5.640 1.00 0.00 C ATOM 508 C GLY A 35 -4.445 6.695 5.727 1.00 0.00 C ATOM 509 O GLY A 35 -3.724 7.201 6.586 1.00 0.00 O ATOM 0 H GLY A 35 -7.462 6.233 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.049 7.940 4.999 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.295 7.343 6.628 1.00 0.00 H new ATOM 513 N GLY A 36 -4.035 5.814 4.827 1.00 0.00 N ATOM 514 CA GLY A 36 -2.653 5.368 4.791 1.00 0.00 C ATOM 515 C GLY A 36 -2.408 4.260 5.818 1.00 0.00 C ATOM 516 O GLY A 36 -1.610 4.427 6.739 1.00 0.00 O ATOM 0 H GLY A 36 -4.636 5.397 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.410 5.004 3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.990 6.209 4.993 1.00 0.00 H new ATOM 520 N ASP A 37 -3.108 3.152 5.624 1.00 0.00 N ATOM 521 CA ASP A 37 -2.976 2.017 6.521 1.00 0.00 C ATOM 522 C ASP A 37 -2.528 0.791 5.723 1.00 0.00 C ATOM 523 O ASP A 37 -2.998 0.565 4.609 1.00 0.00 O ATOM 524 CB ASP A 37 -4.313 1.684 7.187 1.00 0.00 C ATOM 525 CG ASP A 37 -4.203 0.938 8.519 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.121 0.361 8.759 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.204 0.963 9.267 1.00 0.00 O ATOM 0 H ASP A 37 -3.768 3.016 4.859 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.245 2.276 7.287 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.861 2.612 7.351 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.905 1.082 6.498 1.00 0.00 H new ATOM 532 N VAL A 38 -1.623 0.032 6.324 1.00 0.00 N ATOM 533 CA VAL A 38 -1.106 -1.165 5.683 1.00 0.00 C ATOM 534 C VAL A 38 -2.058 -2.333 5.949 1.00 0.00 C ATOM 535 O VAL A 38 -2.568 -2.948 5.014 1.00 0.00 O ATOM 536 CB VAL A 38 0.322 -1.438 6.159 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.803 -2.813 5.690 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.275 -0.335 5.694 1.00 0.00 C ATOM 0 H VAL A 38 -1.235 0.223 7.248 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.054 -1.027 4.603 1.00 0.00 H new ATOM 0 HB VAL A 38 0.318 -1.439 7.249 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.821 -2.982 6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.147 -3.585 6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.784 -2.853 4.601 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.283 -0.553 6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.273 -0.287 4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.949 0.623 6.100 1.00 0.00 H new ATOM 548 N ASP A 39 -2.269 -2.604 7.229 1.00 0.00 N ATOM 549 CA ASP A 39 -3.150 -3.687 7.629 1.00 0.00 C ATOM 550 C ASP A 39 -4.491 -3.541 6.906 1.00 0.00 C ATOM 551 O ASP A 39 -4.897 -4.430 6.160 1.00 0.00 O ATOM 552 CB ASP A 39 -3.419 -3.650 9.135 1.00 0.00 C ATOM 553 CG ASP A 39 -3.818 -4.991 9.754 1.00 0.00 C ATOM 554 OD1 ASP A 39 -2.891 -5.761 10.086 1.00 0.00 O ATOM 555 OD2 ASP A 39 -5.041 -5.217 9.880 1.00 0.00 O ATOM 0 H ASP A 39 -1.845 -2.092 8.002 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.665 -4.629 7.372 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.524 -3.286 9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.211 -2.927 9.330 1.00 0.00 H new ATOM 560 N ALA A 40 -5.141 -2.413 7.154 1.00 0.00 N ATOM 561 CA ALA A 40 -6.427 -2.140 6.536 1.00 0.00 C ATOM 562 C ALA A 40 -6.310 -2.322 5.021 1.00 0.00 C ATOM 563 O ALA A 40 -7.131 -3.003 4.409 1.00 0.00 O ATOM 564 CB ALA A 40 -6.890 -0.733 6.920 1.00 0.00 C ATOM 0 H ALA A 40 -4.801 -1.678 7.774 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.181 -2.841 6.895 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.855 -0.528 6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.986 -0.665 8.004 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.159 -0.002 6.574 1.00 0.00 H new ATOM 570 N ALA A 41 -5.282 -1.701 4.461 1.00 0.00 N ATOM 571 CA ALA A 41 -5.046 -1.786 3.030 1.00 0.00 C ATOM 572 C ALA A 41 -5.073 -3.254 2.599 1.00 0.00 C ATOM 573 O ALA A 41 -5.854 -3.635 1.729 1.00 0.00 O ATOM 574 CB ALA A 41 -3.721 -1.102 2.689 1.00 0.00 C ATOM 0 H ALA A 41 -4.603 -1.137 4.973 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.831 -1.267 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.544 -1.166 1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.765 -0.055 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.908 -1.597 3.221 1.00 0.00 H new ATOM 580 N VAL A 42 -4.209 -4.037 3.228 1.00 0.00 N ATOM 581 CA VAL A 42 -4.123 -5.455 2.921 1.00 0.00 C ATOM 582 C VAL A 42 -5.535 -6.034 2.807 1.00 0.00 C ATOM 583 O VAL A 42 -5.880 -6.644 1.796 1.00 0.00 O ATOM 584 CB VAL A 42 -3.268 -6.167 3.971 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.417 -7.686 3.861 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.800 -5.751 3.856 1.00 0.00 C ATOM 0 H VAL A 42 -3.562 -3.717 3.949 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.630 -5.609 1.961 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.626 -5.865 4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.799 -8.168 4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.460 -7.961 4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.098 -8.012 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.214 -6.271 4.614 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.425 -6.010 2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.714 -4.675 4.007 1.00 0.00 H new ATOM 596 N GLU A 43 -6.313 -5.822 3.858 1.00 0.00 N ATOM 597 CA GLU A 43 -7.680 -6.316 3.889 1.00 0.00 C ATOM 598 C GLU A 43 -8.414 -5.927 2.604 1.00 0.00 C ATOM 599 O GLU A 43 -9.264 -6.673 2.121 1.00 0.00 O ATOM 600 CB GLU A 43 -8.422 -5.797 5.123 1.00 0.00 C ATOM 601 CG GLU A 43 -7.976 -6.540 6.384 1.00 0.00 C ATOM 602 CD GLU A 43 -9.072 -7.485 6.881 1.00 0.00 C ATOM 603 OE1 GLU A 43 -10.141 -6.962 7.264 1.00 0.00 O ATOM 604 OE2 GLU A 43 -8.817 -8.708 6.866 1.00 0.00 O ATOM 0 H GLU A 43 -6.023 -5.315 4.694 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.652 -7.404 3.953 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.237 -4.729 5.241 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.496 -5.921 4.985 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.069 -7.107 6.174 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.729 -5.821 7.165 1.00 0.00 H new ATOM 611 N LYS A 44 -8.058 -4.760 2.087 1.00 0.00 N ATOM 612 CA LYS A 44 -8.672 -4.264 0.868 1.00 0.00 C ATOM 613 C LYS A 44 -7.958 -4.871 -0.342 1.00 0.00 C ATOM 614 O LYS A 44 -8.573 -5.579 -1.138 1.00 0.00 O ATOM 615 CB LYS A 44 -8.694 -2.734 0.863 1.00 0.00 C ATOM 616 CG LYS A 44 -9.588 -2.195 1.982 1.00 0.00 C ATOM 617 CD LYS A 44 -10.411 -1.000 1.499 1.00 0.00 C ATOM 618 CE LYS A 44 -11.402 -0.546 2.573 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.564 -1.461 2.626 1.00 0.00 N ATOM 0 H LYS A 44 -7.352 -4.144 2.490 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.715 -4.576 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.681 -2.352 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.055 -2.375 -0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.255 -2.983 2.331 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.974 -1.898 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.746 -0.176 1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.951 -1.269 0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.908 -0.520 3.544 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.740 0.468 2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.273 -1.084 3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.984 -1.545 1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.253 -2.399 2.951 1.00 0.00 H new ATOM 633 N LEU A 45 -6.671 -4.573 -0.441 1.00 0.00 N ATOM 634 CA LEU A 45 -5.867 -5.081 -1.539 1.00 0.00 C ATOM 635 C LEU A 45 -6.242 -6.540 -1.808 1.00 0.00 C ATOM 636 O LEU A 45 -6.360 -6.953 -2.960 1.00 0.00 O ATOM 637 CB LEU A 45 -4.379 -4.871 -1.256 1.00 0.00 C ATOM 638 CG LEU A 45 -3.850 -3.451 -1.468 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.489 -3.267 -0.794 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.805 -3.098 -2.956 1.00 0.00 C ATOM 0 H LEU A 45 -6.165 -3.986 0.222 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.075 -4.524 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.181 -5.161 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.809 -5.548 -1.892 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.542 -2.755 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.135 -2.249 -0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.586 -3.448 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.775 -3.973 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.425 -2.084 -3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.149 -3.796 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.809 -3.163 -3.376 1.00 0.00 H new ATOM 652 N ARG A 46 -6.419 -7.281 -0.724 1.00 0.00 N ATOM 653 CA ARG A 46 -6.778 -8.685 -0.827 1.00 0.00 C ATOM 654 C ARG A 46 -8.083 -8.843 -1.611 1.00 0.00 C ATOM 655 O ARG A 46 -8.135 -9.578 -2.596 1.00 0.00 O ATOM 656 CB ARG A 46 -6.944 -9.315 0.557 1.00 0.00 C ATOM 657 CG ARG A 46 -5.583 -9.601 1.195 1.00 0.00 C ATOM 658 CD ARG A 46 -5.747 -10.163 2.609 1.00 0.00 C ATOM 659 NE ARG A 46 -5.932 -11.630 2.552 1.00 0.00 N ATOM 660 CZ ARG A 46 -7.118 -12.232 2.386 1.00 0.00 C ATOM 661 NH1 ARG A 46 -8.231 -11.496 2.259 1.00 0.00 N ATOM 662 NH2 ARG A 46 -7.191 -13.569 2.346 1.00 0.00 N ATOM 0 H ARG A 46 -6.320 -6.935 0.230 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.970 -9.196 -1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.517 -8.646 1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.512 -10.241 0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.031 -10.311 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.994 -8.684 1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.870 -9.922 3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.604 -9.699 3.097 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.105 -12.220 2.645 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.175 -10.478 2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.134 -11.954 2.133 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.344 -14.129 2.442 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.094 -14.027 2.220 1.00 0.00 H new ATOM 676 N GLN A 47 -9.105 -8.141 -1.144 1.00 0.00 N ATOM 677 CA GLN A 47 -10.406 -8.194 -1.789 1.00 0.00 C ATOM 678 C GLN A 47 -10.273 -7.878 -3.280 1.00 0.00 C ATOM 679 O GLN A 47 -10.682 -8.673 -4.125 1.00 0.00 O ATOM 680 CB GLN A 47 -11.392 -7.239 -1.112 1.00 0.00 C ATOM 681 CG GLN A 47 -11.843 -7.787 0.243 1.00 0.00 C ATOM 682 CD GLN A 47 -13.246 -8.392 0.151 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.203 -7.749 -0.247 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.313 -9.662 0.541 1.00 0.00 N ATOM 0 H GLN A 47 -9.059 -7.533 -0.327 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.800 -9.205 -1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.924 -6.264 -0.977 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.259 -7.090 -1.755 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.138 -8.545 0.586 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.836 -6.987 0.983 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.472 -10.141 0.863 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -14.205 -10.156 0.518 1.00 0.00 H new