USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 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= -0.0088 X(o=-0.0088,f=0) USER MOD Single : A 12 GLN : amide:sc= -1.04 K(o=-1,f=-6.3!) 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 -160:sc= -2.78 (180deg=-3.65!) USER MOD Single : A 23 ASN : amide:sc= -1.79! C(o=-1.8!,f=-7.3!) USER MOD Single : A 27 ASN : amide:sc= 0.0113 K(o=0.011,f=-6.6!) USER MOD Single : A 29 GLN : amide:sc=-0.00479 X(o=-0.0048,f=-0.012) USER MOD Single : A 34 THR OG1 : rot -88:sc= 0.253 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.593 7.889 1.619 1.00 0.00 N ATOM 84 CA PHE A 9 2.479 6.471 1.915 1.00 0.00 C ATOM 85 C PHE A 9 3.659 5.692 1.331 1.00 0.00 C ATOM 86 O PHE A 9 3.469 4.769 0.540 1.00 0.00 O ATOM 87 CB PHE A 9 1.186 5.980 1.261 1.00 0.00 C ATOM 88 CG PHE A 9 -0.034 6.852 1.563 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.363 7.137 2.852 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.790 7.342 0.544 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.496 7.946 3.133 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.922 8.151 0.825 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.252 8.436 2.114 1.00 0.00 C ATOM 0 HA PHE A 9 2.474 6.316 2.994 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.331 5.937 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.985 4.963 1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.237 6.748 3.661 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.529 7.115 -0.479 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.757 8.172 4.156 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.522 8.540 0.016 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.114 9.051 2.328 1.00 0.00 H new ATOM 103 N GLN A 10 4.853 6.092 1.743 1.00 0.00 N ATOM 104 CA GLN A 10 6.065 5.443 1.271 1.00 0.00 C ATOM 105 C GLN A 10 6.317 4.155 2.056 1.00 0.00 C ATOM 106 O GLN A 10 6.145 3.057 1.528 1.00 0.00 O ATOM 107 CB GLN A 10 7.265 6.387 1.366 1.00 0.00 C ATOM 108 CG GLN A 10 8.569 5.602 1.523 1.00 0.00 C ATOM 109 CD GLN A 10 9.749 6.375 0.930 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.906 6.492 -0.274 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.566 6.896 1.841 1.00 0.00 N ATOM 0 H GLN A 10 5.007 6.858 2.399 1.00 0.00 H new ATOM 0 HA GLN A 10 5.930 5.185 0.221 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.316 7.008 0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.137 7.060 2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.753 5.404 2.579 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.477 4.635 1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.376 6.760 2.834 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.383 7.432 1.547 1.00 0.00 H new ATOM 120 N VAL A 11 6.722 4.330 3.306 1.00 0.00 N ATOM 121 CA VAL A 11 7.000 3.195 4.169 1.00 0.00 C ATOM 122 C VAL A 11 5.924 2.127 3.963 1.00 0.00 C ATOM 123 O VAL A 11 6.238 0.955 3.765 1.00 0.00 O ATOM 124 CB VAL A 11 7.112 3.658 5.623 1.00 0.00 C ATOM 125 CG1 VAL A 11 7.451 2.487 6.547 1.00 0.00 C ATOM 126 CG2 VAL A 11 8.141 4.782 5.762 1.00 0.00 C ATOM 0 H VAL A 11 6.864 5.241 3.741 1.00 0.00 H new ATOM 0 HA VAL A 11 7.958 2.745 3.910 1.00 0.00 H new ATOM 0 HB VAL A 11 6.142 4.052 5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.525 2.844 7.574 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.667 1.732 6.480 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.403 2.049 6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.201 5.093 6.805 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.117 4.425 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.839 5.630 5.147 1.00 0.00 H new ATOM 136 N GLN A 12 4.677 2.572 4.017 1.00 0.00 N ATOM 137 CA GLN A 12 3.552 1.669 3.839 1.00 0.00 C ATOM 138 C GLN A 12 3.620 1.002 2.463 1.00 0.00 C ATOM 139 O GLN A 12 3.347 -0.191 2.335 1.00 0.00 O ATOM 140 CB GLN A 12 2.224 2.405 4.026 1.00 0.00 C ATOM 141 CG GLN A 12 2.121 3.002 5.430 1.00 0.00 C ATOM 142 CD GLN A 12 2.256 4.526 5.390 1.00 0.00 C ATOM 143 OE1 GLN A 12 3.080 5.083 4.683 1.00 0.00 O ATOM 144 NE2 GLN A 12 1.403 5.166 6.184 1.00 0.00 N ATOM 0 H GLN A 12 4.421 3.546 4.181 1.00 0.00 H new ATOM 0 HA GLN A 12 3.610 0.892 4.601 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.136 3.197 3.283 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.396 1.717 3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.164 2.730 5.875 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.900 2.581 6.066 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.739 4.638 6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.413 6.185 6.227 1.00 0.00 H new ATOM 153 N LEU A 13 3.986 1.799 1.471 1.00 0.00 N ATOM 154 CA LEU A 13 4.093 1.301 0.110 1.00 0.00 C ATOM 155 C LEU A 13 5.314 0.385 0.003 1.00 0.00 C ATOM 156 O LEU A 13 5.366 -0.487 -0.864 1.00 0.00 O ATOM 157 CB LEU A 13 4.105 2.461 -0.886 1.00 0.00 C ATOM 158 CG LEU A 13 2.738 3.038 -1.260 1.00 0.00 C ATOM 159 CD1 LEU A 13 2.887 4.390 -1.961 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.934 2.043 -2.099 1.00 0.00 C ATOM 0 H LEU A 13 4.213 2.787 1.582 1.00 0.00 H new ATOM 0 HA LEU A 13 3.220 0.701 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.715 3.264 -0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.598 2.125 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 13 2.177 3.211 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.901 4.778 -2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.392 5.091 -1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.474 4.265 -2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.967 2.478 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.479 1.815 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.782 1.126 -1.530 1.00 0.00 H new ATOM 172 N GLU A 14 6.266 0.613 0.895 1.00 0.00 N ATOM 173 CA GLU A 14 7.483 -0.181 0.911 1.00 0.00 C ATOM 174 C GLU A 14 7.183 -1.602 1.393 1.00 0.00 C ATOM 175 O GLU A 14 7.514 -2.573 0.715 1.00 0.00 O ATOM 176 CB GLU A 14 8.556 0.478 1.780 1.00 0.00 C ATOM 177 CG GLU A 14 9.486 -0.571 2.392 1.00 0.00 C ATOM 178 CD GLU A 14 10.876 0.013 2.651 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.929 1.193 3.060 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.855 -0.734 2.434 1.00 0.00 O ATOM 0 H GLU A 14 6.220 1.337 1.612 1.00 0.00 H new ATOM 0 HA GLU A 14 7.871 -0.238 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.137 1.178 1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.082 1.056 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.062 -0.937 3.327 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.566 -1.427 1.721 1.00 0.00 H new ATOM 187 N GLN A 15 6.560 -1.678 2.559 1.00 0.00 N ATOM 188 CA GLN A 15 6.213 -2.963 3.140 1.00 0.00 C ATOM 189 C GLN A 15 5.347 -3.768 2.168 1.00 0.00 C ATOM 190 O GLN A 15 5.625 -4.937 1.905 1.00 0.00 O ATOM 191 CB GLN A 15 5.506 -2.785 4.485 1.00 0.00 C ATOM 192 CG GLN A 15 6.519 -2.625 5.620 1.00 0.00 C ATOM 193 CD GLN A 15 5.833 -2.720 6.984 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.506 -3.790 7.471 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.634 -1.543 7.573 1.00 0.00 N ATOM 0 H GLN A 15 6.286 -0.870 3.118 1.00 0.00 H new ATOM 0 HA GLN A 15 7.134 -3.517 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.857 -1.910 4.446 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.868 -3.647 4.681 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.285 -3.396 5.540 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.024 -1.663 5.529 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.932 -0.684 7.110 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.183 -1.500 8.487 1.00 0.00 H new ATOM 204 N LEU A 16 4.316 -3.109 1.660 1.00 0.00 N ATOM 205 CA LEU A 16 3.408 -3.748 0.723 1.00 0.00 C ATOM 206 C LEU A 16 4.218 -4.423 -0.386 1.00 0.00 C ATOM 207 O LEU A 16 4.080 -5.623 -0.619 1.00 0.00 O ATOM 208 CB LEU A 16 2.376 -2.744 0.206 1.00 0.00 C ATOM 209 CG LEU A 16 1.244 -2.388 1.172 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.445 -1.187 0.663 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.349 -3.600 1.438 1.00 0.00 C ATOM 0 H LEU A 16 4.089 -2.139 1.880 1.00 0.00 H new ATOM 0 HA LEU A 16 2.835 -4.530 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.896 -1.826 -0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.935 -3.144 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 16 1.687 -2.099 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.353 -0.956 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.105 -0.325 0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.013 -1.423 -0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.447 -3.320 2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.087 -3.943 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.943 -4.402 1.876 1.00 0.00 H new ATOM 223 N ARG A 17 5.046 -3.622 -1.041 1.00 0.00 N ATOM 224 CA ARG A 17 5.878 -4.126 -2.120 1.00 0.00 C ATOM 225 C ARG A 17 6.545 -5.439 -1.706 1.00 0.00 C ATOM 226 O ARG A 17 6.474 -6.431 -2.430 1.00 0.00 O ATOM 227 CB ARG A 17 6.958 -3.112 -2.503 1.00 0.00 C ATOM 228 CG ARG A 17 7.402 -3.305 -3.954 1.00 0.00 C ATOM 229 CD ARG A 17 7.062 -2.076 -4.800 1.00 0.00 C ATOM 230 NE ARG A 17 8.208 -1.140 -4.814 1.00 0.00 N ATOM 231 CZ ARG A 17 9.370 -1.384 -5.435 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.548 -2.537 -6.094 1.00 0.00 N ATOM 233 NH2 ARG A 17 10.355 -0.476 -5.395 1.00 0.00 N ATOM 0 H ARG A 17 5.158 -2.627 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 17 5.234 -4.297 -2.983 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.576 -2.100 -2.367 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.816 -3.221 -1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.476 -3.488 -3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.915 -4.185 -4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.818 -2.381 -5.818 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.180 -1.579 -4.396 1.00 0.00 H new ATOM 0 HE ARG A 17 8.107 -0.253 -4.320 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.799 -3.229 -6.123 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.432 -2.723 -6.567 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.220 0.401 -4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.239 -0.662 -5.868 1.00 0.00 H new ATOM 247 N SER A 18 7.179 -5.403 -0.543 1.00 0.00 N ATOM 248 CA SER A 18 7.859 -6.578 -0.025 1.00 0.00 C ATOM 249 C SER A 18 6.878 -7.747 0.078 1.00 0.00 C ATOM 250 O SER A 18 7.151 -8.837 -0.422 1.00 0.00 O ATOM 251 CB SER A 18 8.489 -6.292 1.340 1.00 0.00 C ATOM 252 OG SER A 18 9.876 -6.617 1.367 1.00 0.00 O ATOM 0 H SER A 18 7.236 -4.579 0.055 1.00 0.00 H new ATOM 0 HA SER A 18 8.659 -6.843 -0.716 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.359 -5.238 1.586 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.968 -6.865 2.107 1.00 0.00 H new ATOM 0 HG SER A 18 10.241 -6.419 2.254 1.00 0.00 H new ATOM 258 N MET A 19 5.755 -7.481 0.729 1.00 0.00 N ATOM 259 CA MET A 19 4.732 -8.497 0.904 1.00 0.00 C ATOM 260 C MET A 19 4.363 -9.139 -0.435 1.00 0.00 C ATOM 261 O MET A 19 3.865 -10.264 -0.472 1.00 0.00 O ATOM 262 CB MET A 19 3.486 -7.866 1.528 1.00 0.00 C ATOM 263 CG MET A 19 3.690 -7.612 3.023 1.00 0.00 C ATOM 264 SD MET A 19 3.445 -5.882 3.387 1.00 0.00 S ATOM 265 CE MET A 19 1.716 -5.900 3.830 1.00 0.00 C ATOM 0 H MET A 19 5.531 -6.576 1.142 1.00 0.00 H new ATOM 0 HA MET A 19 5.125 -9.272 1.562 1.00 0.00 H new ATOM 0 HB2 MET A 19 3.258 -6.927 1.024 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.629 -8.523 1.381 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.991 -8.216 3.602 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.694 -7.916 3.318 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.307 -4.893 3.742 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.176 -6.570 3.161 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.607 -6.247 4.857 1.00 0.00 H new ATOM 275 N GLY A 20 4.621 -8.398 -1.502 1.00 0.00 N ATOM 276 CA GLY A 20 4.323 -8.881 -2.839 1.00 0.00 C ATOM 277 C GLY A 20 3.292 -7.984 -3.529 1.00 0.00 C ATOM 278 O GLY A 20 2.840 -8.286 -4.632 1.00 0.00 O ATOM 0 H GLY A 20 5.034 -7.466 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.238 -8.912 -3.431 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.944 -9.902 -2.785 1.00 0.00 H new ATOM 282 N PHE A 21 2.951 -6.898 -2.850 1.00 0.00 N ATOM 283 CA PHE A 21 1.983 -5.956 -3.383 1.00 0.00 C ATOM 284 C PHE A 21 2.660 -4.928 -4.292 1.00 0.00 C ATOM 285 O PHE A 21 2.775 -3.757 -3.934 1.00 0.00 O ATOM 286 CB PHE A 21 1.360 -5.230 -2.188 1.00 0.00 C ATOM 287 CG PHE A 21 0.292 -6.043 -1.454 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.878 -6.349 -2.078 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.512 -6.459 -0.178 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.869 -7.103 -1.396 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.480 -7.213 0.503 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.649 -7.519 -0.120 1.00 0.00 C ATOM 0 H PHE A 21 3.328 -6.650 -1.935 1.00 0.00 H new ATOM 0 HA PHE A 21 1.235 -6.486 -3.973 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.149 -4.967 -1.484 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.917 -4.296 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.053 -6.019 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.441 -6.216 0.317 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.798 -7.346 -1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.306 -7.544 1.516 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.403 -8.093 0.398 1.00 0.00 H new ATOM 302 N LEU A 22 3.092 -5.404 -5.451 1.00 0.00 N ATOM 303 CA LEU A 22 3.756 -4.542 -6.414 1.00 0.00 C ATOM 304 C LEU A 22 2.702 -3.791 -7.230 1.00 0.00 C ATOM 305 O LEU A 22 2.732 -3.812 -8.459 1.00 0.00 O ATOM 306 CB LEU A 22 4.736 -5.348 -7.268 1.00 0.00 C ATOM 307 CG LEU A 22 5.882 -6.026 -6.515 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.347 -6.960 -5.428 1.00 0.00 C ATOM 309 CD2 LEU A 22 6.821 -6.751 -7.482 1.00 0.00 C ATOM 0 H LEU A 22 2.995 -6.376 -5.745 1.00 0.00 H new ATOM 0 HA LEU A 22 4.358 -3.791 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.175 -6.115 -7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.164 -4.684 -8.019 1.00 0.00 H new ATOM 0 HG LEU A 22 6.467 -5.253 -6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.182 -7.429 -4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.752 -6.387 -4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.725 -7.730 -5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.627 -7.224 -6.921 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.264 -7.512 -8.028 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.242 -6.034 -8.187 1.00 0.00 H new ATOM 321 N ASN A 23 1.795 -3.144 -6.513 1.00 0.00 N ATOM 322 CA ASN A 23 0.733 -2.387 -7.155 1.00 0.00 C ATOM 323 C ASN A 23 0.620 -1.013 -6.492 1.00 0.00 C ATOM 324 O ASN A 23 -0.397 -0.700 -5.874 1.00 0.00 O ATOM 325 CB ASN A 23 -0.615 -3.096 -7.008 1.00 0.00 C ATOM 326 CG ASN A 23 -1.605 -2.615 -8.071 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.672 -1.445 -8.410 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.368 -3.580 -8.575 1.00 0.00 N ATOM 0 H ASN A 23 1.773 -3.128 -5.493 1.00 0.00 H new ATOM 0 HA ASN A 23 0.977 -2.293 -8.213 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.475 -4.173 -7.097 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.022 -2.908 -6.015 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.061 -3.361 -9.290 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.260 -4.540 -8.246 1.00 0.00 H new ATOM 335 N ARG A 24 1.677 -0.229 -6.643 1.00 0.00 N ATOM 336 CA ARG A 24 1.709 1.104 -6.067 1.00 0.00 C ATOM 337 C ARG A 24 0.337 1.770 -6.194 1.00 0.00 C ATOM 338 O ARG A 24 -0.278 2.128 -5.190 1.00 0.00 O ATOM 339 CB ARG A 24 2.758 1.978 -6.758 1.00 0.00 C ATOM 340 CG ARG A 24 3.287 3.054 -5.808 1.00 0.00 C ATOM 341 CD ARG A 24 4.790 2.887 -5.573 1.00 0.00 C ATOM 342 NE ARG A 24 5.528 4.006 -6.201 1.00 0.00 N ATOM 343 CZ ARG A 24 5.915 4.024 -7.484 1.00 0.00 C ATOM 344 NH1 ARG A 24 5.637 2.984 -8.282 1.00 0.00 N ATOM 345 NH2 ARG A 24 6.580 5.082 -7.968 1.00 0.00 N ATOM 0 H ARG A 24 2.518 -0.492 -7.156 1.00 0.00 H new ATOM 0 HA ARG A 24 1.973 1.004 -5.014 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.583 1.356 -7.105 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.321 2.448 -7.639 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.088 4.042 -6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.758 2.996 -4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.998 2.858 -4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.128 1.938 -5.989 1.00 0.00 H new ATOM 0 HE ARG A 24 5.756 4.814 -5.621 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.131 2.179 -7.913 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.931 2.997 -9.258 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.791 5.873 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.875 5.096 -8.944 1.00 0.00 H new ATOM 359 N GLU A 25 -0.102 1.916 -7.435 1.00 0.00 N ATOM 360 CA GLU A 25 -1.390 2.532 -7.706 1.00 0.00 C ATOM 361 C GLU A 25 -2.442 2.017 -6.722 1.00 0.00 C ATOM 362 O GLU A 25 -2.934 2.770 -5.883 1.00 0.00 O ATOM 363 CB GLU A 25 -1.823 2.284 -9.152 1.00 0.00 C ATOM 364 CG GLU A 25 -2.522 3.515 -9.734 1.00 0.00 C ATOM 365 CD GLU A 25 -3.883 3.144 -10.326 1.00 0.00 C ATOM 366 OE1 GLU A 25 -4.622 2.411 -9.634 1.00 0.00 O ATOM 367 OE2 GLU A 25 -4.153 3.601 -11.457 1.00 0.00 O ATOM 0 H GLU A 25 0.411 1.618 -8.265 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.291 3.609 -7.571 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.952 2.035 -9.759 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.495 1.427 -9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.653 4.266 -8.955 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.896 3.962 -10.506 1.00 0.00 H new ATOM 374 N ALA A 26 -2.757 0.737 -6.859 1.00 0.00 N ATOM 375 CA ALA A 26 -3.742 0.112 -5.992 1.00 0.00 C ATOM 376 C ALA A 26 -3.355 0.351 -4.532 1.00 0.00 C ATOM 377 O ALA A 26 -4.148 0.879 -3.754 1.00 0.00 O ATOM 378 CB ALA A 26 -3.850 -1.376 -6.331 1.00 0.00 C ATOM 0 H ALA A 26 -2.348 0.116 -7.557 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.726 0.554 -6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.589 -1.845 -5.681 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.157 -1.491 -7.371 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.882 -1.854 -6.183 1.00 0.00 H new ATOM 384 N ASN A 27 -2.135 -0.049 -4.203 1.00 0.00 N ATOM 385 CA ASN A 27 -1.634 0.115 -2.849 1.00 0.00 C ATOM 386 C ASN A 27 -1.992 1.514 -2.343 1.00 0.00 C ATOM 387 O ASN A 27 -2.494 1.665 -1.230 1.00 0.00 O ATOM 388 CB ASN A 27 -0.111 -0.027 -2.806 1.00 0.00 C ATOM 389 CG ASN A 27 0.313 -1.469 -3.093 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.449 -2.410 -2.941 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.569 -1.589 -3.515 1.00 0.00 N ATOM 0 H ASN A 27 -1.479 -0.486 -4.851 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.087 -0.656 -2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.341 0.642 -3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.259 0.277 -1.827 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.948 -2.511 -3.733 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.153 -0.759 -3.620 1.00 0.00 H new ATOM 398 N LEU A 28 -1.721 2.500 -3.184 1.00 0.00 N ATOM 399 CA LEU A 28 -2.009 3.881 -2.836 1.00 0.00 C ATOM 400 C LEU A 28 -3.505 4.030 -2.553 1.00 0.00 C ATOM 401 O LEU A 28 -3.905 4.274 -1.416 1.00 0.00 O ATOM 402 CB LEU A 28 -1.491 4.827 -3.922 1.00 0.00 C ATOM 403 CG LEU A 28 -1.025 6.204 -3.445 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.500 6.312 -3.489 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.703 7.319 -4.245 1.00 0.00 C ATOM 0 H LEU A 28 -1.305 2.370 -4.106 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.482 4.162 -1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.660 4.341 -4.433 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.281 4.968 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.326 6.326 -2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.805 7.300 -3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.937 5.552 -2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.846 6.161 -4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.355 8.288 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.454 7.212 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.784 7.252 -4.118 1.00 0.00 H new ATOM 417 N GLN A 29 -4.293 3.877 -3.608 1.00 0.00 N ATOM 418 CA GLN A 29 -5.736 3.992 -3.488 1.00 0.00 C ATOM 419 C GLN A 29 -6.213 3.342 -2.187 1.00 0.00 C ATOM 420 O GLN A 29 -6.949 3.955 -1.416 1.00 0.00 O ATOM 421 CB GLN A 29 -6.438 3.375 -4.699 1.00 0.00 C ATOM 422 CG GLN A 29 -6.368 4.309 -5.908 1.00 0.00 C ATOM 423 CD GLN A 29 -7.506 5.331 -5.878 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.678 4.995 -5.922 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.097 6.594 -5.800 1.00 0.00 N ATOM 0 H GLN A 29 -3.958 3.674 -4.550 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.996 5.050 -3.460 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.974 2.420 -4.945 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.480 3.169 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.409 4.827 -5.917 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.423 3.725 -6.827 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.100 6.806 -5.767 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.780 7.351 -5.774 1.00 0.00 H new ATOM 434 N ALA A 30 -5.775 2.108 -1.984 1.00 0.00 N ATOM 435 CA ALA A 30 -6.148 1.368 -0.791 1.00 0.00 C ATOM 436 C ALA A 30 -5.701 2.147 0.448 1.00 0.00 C ATOM 437 O ALA A 30 -6.487 2.360 1.369 1.00 0.00 O ATOM 438 CB ALA A 30 -5.539 -0.035 -0.848 1.00 0.00 C ATOM 0 H ALA A 30 -5.165 1.602 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.230 1.252 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.819 -0.590 0.047 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.910 -0.557 -1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.453 0.042 -0.902 1.00 0.00 H new ATOM 444 N LEU A 31 -4.439 2.552 0.429 1.00 0.00 N ATOM 445 CA LEU A 31 -3.878 3.304 1.539 1.00 0.00 C ATOM 446 C LEU A 31 -4.669 4.601 1.723 1.00 0.00 C ATOM 447 O LEU A 31 -4.883 5.047 2.849 1.00 0.00 O ATOM 448 CB LEU A 31 -2.378 3.521 1.335 1.00 0.00 C ATOM 449 CG LEU A 31 -1.478 2.323 1.643 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.212 2.352 0.784 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.155 2.250 3.137 1.00 0.00 C ATOM 0 H LEU A 31 -3.790 2.374 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.971 2.740 2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.212 3.818 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.064 4.356 1.961 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.021 1.413 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.410 1.489 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.487 2.320 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.344 3.267 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.514 1.390 3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.641 3.161 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.080 2.147 3.705 1.00 0.00 H new ATOM 463 N ILE A 32 -5.081 5.169 0.599 1.00 0.00 N ATOM 464 CA ILE A 32 -5.843 6.406 0.622 1.00 0.00 C ATOM 465 C ILE A 32 -7.205 6.149 1.269 1.00 0.00 C ATOM 466 O ILE A 32 -7.615 6.876 2.173 1.00 0.00 O ATOM 467 CB ILE A 32 -5.932 7.006 -0.782 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.539 7.306 -1.340 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.832 8.243 -0.794 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.531 7.222 -2.868 1.00 0.00 C ATOM 0 H ILE A 32 -4.902 4.796 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.337 7.154 1.232 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.390 6.268 -1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.224 8.301 -1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.819 6.598 -0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.878 8.650 -1.804 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.835 7.967 -0.468 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.425 8.995 -0.118 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.529 7.439 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.823 6.219 -3.179 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.235 7.948 -3.276 1.00 0.00 H new ATOM 482 N ALA A 33 -7.870 5.112 0.780 1.00 0.00 N ATOM 483 CA ALA A 33 -9.178 4.750 1.300 1.00 0.00 C ATOM 484 C ALA A 33 -9.102 4.630 2.823 1.00 0.00 C ATOM 485 O ALA A 33 -9.820 5.325 3.540 1.00 0.00 O ATOM 486 CB ALA A 33 -9.650 3.455 0.636 1.00 0.00 C ATOM 0 H ALA A 33 -7.528 4.512 0.030 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.911 5.522 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.631 3.183 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.716 3.602 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.940 2.656 0.851 1.00 0.00 H new ATOM 492 N THR A 34 -8.226 3.744 3.272 1.00 0.00 N ATOM 493 CA THR A 34 -8.047 3.524 4.697 1.00 0.00 C ATOM 494 C THR A 34 -7.576 4.809 5.380 1.00 0.00 C ATOM 495 O THR A 34 -8.134 5.217 6.397 1.00 0.00 O ATOM 496 CB THR A 34 -7.081 2.351 4.877 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.885 2.785 4.235 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.505 1.116 4.080 1.00 0.00 C ATOM 0 H THR A 34 -7.632 3.170 2.674 1.00 0.00 H new ATOM 0 HA THR A 34 -8.990 3.264 5.178 1.00 0.00 H new ATOM 0 HB THR A 34 -7.014 2.095 5.934 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.921 2.552 3.284 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.786 0.313 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.492 0.791 4.410 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.540 1.362 3.019 1.00 0.00 H new ATOM 506 N GLY A 35 -6.553 5.413 4.792 1.00 0.00 N ATOM 507 CA GLY A 35 -6.000 6.644 5.331 1.00 0.00 C ATOM 508 C GLY A 35 -4.571 6.429 5.835 1.00 0.00 C ATOM 509 O GLY A 35 -4.155 7.048 6.813 1.00 0.00 O ATOM 0 H GLY A 35 -6.093 5.073 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.006 7.417 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.627 7.002 6.147 1.00 0.00 H new ATOM 513 N GLY A 36 -3.860 5.550 5.144 1.00 0.00 N ATOM 514 CA GLY A 36 -2.487 5.246 5.509 1.00 0.00 C ATOM 515 C GLY A 36 -2.431 4.115 6.538 1.00 0.00 C ATOM 516 O GLY A 36 -1.945 4.308 7.652 1.00 0.00 O ATOM 0 H GLY A 36 -4.209 5.039 4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.925 4.961 4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.009 6.137 5.916 1.00 0.00 H new ATOM 520 N ASP A 37 -2.935 2.960 6.129 1.00 0.00 N ATOM 521 CA ASP A 37 -2.948 1.798 7.001 1.00 0.00 C ATOM 522 C ASP A 37 -2.762 0.533 6.161 1.00 0.00 C ATOM 523 O ASP A 37 -3.683 0.101 5.471 1.00 0.00 O ATOM 524 CB ASP A 37 -4.282 1.681 7.742 1.00 0.00 C ATOM 525 CG ASP A 37 -4.298 0.667 8.887 1.00 0.00 C ATOM 526 OD1 ASP A 37 -4.004 -0.515 8.603 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.604 1.095 10.021 1.00 0.00 O ATOM 0 H ASP A 37 -3.338 2.804 5.205 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.141 1.911 7.725 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.546 2.661 8.140 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.056 1.409 7.025 1.00 0.00 H new ATOM 532 N VAL A 38 -1.563 -0.025 6.248 1.00 0.00 N ATOM 533 CA VAL A 38 -1.244 -1.231 5.504 1.00 0.00 C ATOM 534 C VAL A 38 -2.199 -2.351 5.923 1.00 0.00 C ATOM 535 O VAL A 38 -2.884 -2.933 5.083 1.00 0.00 O ATOM 536 CB VAL A 38 0.228 -1.596 5.705 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.517 -3.010 5.198 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.144 -0.573 5.030 1.00 0.00 C ATOM 0 H VAL A 38 -0.801 0.336 6.822 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.382 -1.068 4.435 1.00 0.00 H new ATOM 0 HB VAL A 38 0.435 -1.576 6.775 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.570 -3.244 5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.098 -3.725 5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.285 -3.070 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.185 -0.856 5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.934 -0.546 3.961 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.967 0.413 5.459 1.00 0.00 H new ATOM 548 N ASP A 39 -2.215 -2.618 7.221 1.00 0.00 N ATOM 549 CA ASP A 39 -3.075 -3.657 7.760 1.00 0.00 C ATOM 550 C ASP A 39 -4.449 -3.574 7.092 1.00 0.00 C ATOM 551 O ASP A 39 -4.938 -4.561 6.545 1.00 0.00 O ATOM 552 CB ASP A 39 -3.271 -3.481 9.268 1.00 0.00 C ATOM 553 CG ASP A 39 -3.260 -4.780 10.077 1.00 0.00 C ATOM 554 OD1 ASP A 39 -2.766 -5.787 9.525 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.744 -4.736 11.228 1.00 0.00 O ATOM 0 H ASP A 39 -1.646 -2.133 7.915 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.603 -4.620 7.567 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.486 -2.827 9.648 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.220 -2.972 9.439 1.00 0.00 H new ATOM 560 N ALA A 40 -5.033 -2.387 7.158 1.00 0.00 N ATOM 561 CA ALA A 40 -6.341 -2.162 6.567 1.00 0.00 C ATOM 562 C ALA A 40 -6.245 -2.329 5.049 1.00 0.00 C ATOM 563 O ALA A 40 -6.988 -3.111 4.458 1.00 0.00 O ATOM 564 CB ALA A 40 -6.853 -0.778 6.969 1.00 0.00 C ATOM 0 H ALA A 40 -4.624 -1.570 7.612 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.059 -2.895 6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.834 -0.610 6.525 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.931 -0.720 8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.159 -0.016 6.614 1.00 0.00 H new ATOM 570 N ALA A 41 -5.323 -1.581 4.461 1.00 0.00 N ATOM 571 CA ALA A 41 -5.119 -1.637 3.023 1.00 0.00 C ATOM 572 C ALA A 41 -5.117 -3.098 2.569 1.00 0.00 C ATOM 573 O ALA A 41 -5.783 -3.451 1.597 1.00 0.00 O ATOM 574 CB ALA A 41 -3.821 -0.912 2.662 1.00 0.00 C ATOM 0 H ALA A 41 -4.709 -0.933 4.954 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.931 -1.131 2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.668 -0.954 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.885 0.129 2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.983 -1.393 3.166 1.00 0.00 H new ATOM 580 N VAL A 42 -4.360 -3.908 3.293 1.00 0.00 N ATOM 581 CA VAL A 42 -4.262 -5.323 2.977 1.00 0.00 C ATOM 582 C VAL A 42 -5.668 -5.908 2.837 1.00 0.00 C ATOM 583 O VAL A 42 -5.978 -6.557 1.838 1.00 0.00 O ATOM 584 CB VAL A 42 -3.419 -6.039 4.035 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.599 -7.556 3.945 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.944 -5.653 3.913 1.00 0.00 C ATOM 0 H VAL A 42 -3.808 -3.612 4.098 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.753 -5.467 2.024 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.769 -5.718 5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.989 -8.041 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.647 -7.808 4.104 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.289 -7.901 2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.367 -6.175 4.676 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.576 -5.931 2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.837 -4.577 4.050 1.00 0.00 H new ATOM 596 N GLU A 43 -6.483 -5.659 3.852 1.00 0.00 N ATOM 597 CA GLU A 43 -7.849 -6.153 3.854 1.00 0.00 C ATOM 598 C GLU A 43 -8.565 -5.742 2.566 1.00 0.00 C ATOM 599 O GLU A 43 -9.397 -6.485 2.049 1.00 0.00 O ATOM 600 CB GLU A 43 -8.609 -5.657 5.086 1.00 0.00 C ATOM 601 CG GLU A 43 -8.194 -6.435 6.336 1.00 0.00 C ATOM 602 CD GLU A 43 -9.316 -7.365 6.802 1.00 0.00 C ATOM 603 OE1 GLU A 43 -10.052 -7.853 5.918 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.412 -7.566 8.032 1.00 0.00 O ATOM 0 H GLU A 43 -6.223 -5.121 4.679 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.821 -7.242 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.416 -4.595 5.234 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.681 -5.766 4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.298 -7.018 6.125 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.940 -5.738 7.134 1.00 0.00 H new ATOM 611 N LYS A 44 -8.214 -4.558 2.084 1.00 0.00 N ATOM 612 CA LYS A 44 -8.813 -4.039 0.866 1.00 0.00 C ATOM 613 C LYS A 44 -8.137 -4.685 -0.345 1.00 0.00 C ATOM 614 O LYS A 44 -8.801 -5.305 -1.174 1.00 0.00 O ATOM 615 CB LYS A 44 -8.763 -2.510 0.854 1.00 0.00 C ATOM 616 CG LYS A 44 -10.145 -1.914 1.133 1.00 0.00 C ATOM 617 CD LYS A 44 -10.293 -1.540 2.609 1.00 0.00 C ATOM 618 CE LYS A 44 -11.438 -0.545 2.810 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.112 -0.785 4.106 1.00 0.00 N ATOM 0 H LYS A 44 -7.523 -3.944 2.515 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.870 -4.301 0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.054 -2.160 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.401 -2.162 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.296 -1.030 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.917 -2.632 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.479 -2.438 3.199 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.362 -1.107 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.052 0.474 2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.157 -0.640 1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.886 -0.101 4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.497 -1.751 4.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.427 -0.672 4.880 1.00 0.00 H new ATOM 633 N LEU A 45 -6.824 -4.518 -0.409 1.00 0.00 N ATOM 634 CA LEU A 45 -6.051 -5.078 -1.504 1.00 0.00 C ATOM 635 C LEU A 45 -6.560 -6.487 -1.814 1.00 0.00 C ATOM 636 O LEU A 45 -6.851 -6.806 -2.966 1.00 0.00 O ATOM 637 CB LEU A 45 -4.555 -5.020 -1.189 1.00 0.00 C ATOM 638 CG LEU A 45 -3.866 -3.679 -1.449 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.494 -3.627 -0.775 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.779 -3.389 -2.949 1.00 0.00 C ATOM 0 H LEU A 45 -6.276 -4.003 0.280 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.186 -4.484 -2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.415 -5.281 -0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.050 -5.786 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.473 -2.891 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.026 -2.663 -0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.612 -3.756 0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.865 -4.425 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.285 -2.430 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.207 -4.177 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.783 -3.353 -3.372 1.00 0.00 H new ATOM 652 N ARG A 46 -6.651 -7.293 -0.766 1.00 0.00 N ATOM 653 CA ARG A 46 -7.119 -8.660 -0.912 1.00 0.00 C ATOM 654 C ARG A 46 -8.458 -8.686 -1.652 1.00 0.00 C ATOM 655 O ARG A 46 -8.588 -9.341 -2.686 1.00 0.00 O ATOM 656 CB ARG A 46 -7.285 -9.334 0.451 1.00 0.00 C ATOM 657 CG ARG A 46 -5.924 -9.641 1.080 1.00 0.00 C ATOM 658 CD ARG A 46 -6.075 -10.565 2.290 1.00 0.00 C ATOM 659 NE ARG A 46 -5.366 -11.841 2.044 1.00 0.00 N ATOM 660 CZ ARG A 46 -5.589 -12.969 2.732 1.00 0.00 C ATOM 661 NH1 ARG A 46 -6.502 -12.986 3.713 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.899 -14.080 2.440 1.00 0.00 N ATOM 0 H ARG A 46 -6.408 -7.025 0.188 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.371 -9.207 -1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.858 -8.686 1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.854 -10.257 0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.274 -10.108 0.340 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.443 -8.712 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.672 -10.081 3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.131 -10.757 2.482 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.664 -11.863 1.305 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.027 -12.140 3.936 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.672 -13.845 4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.204 -14.067 1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.069 -14.938 2.964 1.00 0.00 H new ATOM 676 N GLN A 47 -9.421 -7.967 -1.094 1.00 0.00 N ATOM 677 CA GLN A 47 -10.745 -7.899 -1.688 1.00 0.00 C ATOM 678 C GLN A 47 -10.640 -7.629 -3.191 1.00 0.00 C ATOM 679 O GLN A 47 -11.059 -8.451 -4.004 1.00 0.00 O ATOM 680 CB GLN A 47 -11.602 -6.836 -0.998 1.00 0.00 C ATOM 681 CG GLN A 47 -12.109 -7.334 0.356 1.00 0.00 C ATOM 682 CD GLN A 47 -13.565 -7.794 0.262 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.496 -7.007 0.307 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.709 -9.109 0.127 1.00 0.00 N ATOM 0 H GLN A 47 -9.310 -7.426 -0.236 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.235 -8.862 -1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.017 -5.927 -0.859 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.448 -6.577 -1.634 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.485 -8.159 0.701 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.023 -6.538 1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.887 -9.712 0.096 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -14.642 -9.515 0.054 1.00 0.00 H new