USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 13 ASN : amide:sc= -0.742 X(o=-0.74,f=-0.59) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -108:sc= 0 (180deg=0) USER MOD Set 2.1: A 32 GLN : amide:sc= -1.01 X(o=-1.4,f=-1.8) USER MOD Set 2.2: A 34 ASN : amide:sc= -0.417 X(o=-1.4,f=-1.9) USER MOD Set 3.1: A 15 MET CE :methyl -162:sc= -0.197 (180deg=-0.696) USER MOD Set 3.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -69:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -101:sc= 1.28 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.48 F(o=-1.1,f=-0.48) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0391 F(o=-1.4!,f=-0.039) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.108 (180deg=-0.509) USER MOD Single : A 33 ASN : amide:sc= -1.39 X(o=-1.4,f=-0.99) USER MOD Single : A 37 MET CE :methyl -161:sc= -0.165 (180deg=-0.746) USER MOD Single : A 40 ASN : amide:sc= -0.0718 K(o=-0.072,f=-1.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -4.084 10.987 -5.009 1.00 0.00 N ATOM 80 CA LEU A 7 -3.043 10.462 -4.134 1.00 0.00 C ATOM 81 C LEU A 7 -3.563 9.193 -3.472 1.00 0.00 C ATOM 82 O LEU A 7 -2.883 8.169 -3.423 1.00 0.00 O ATOM 83 CB LEU A 7 -2.655 11.519 -3.086 1.00 0.00 C ATOM 84 CG LEU A 7 -1.312 11.302 -2.375 1.00 0.00 C ATOM 85 CD1 LEU A 7 -1.383 10.103 -1.462 1.00 0.00 C ATOM 86 CD2 LEU A 7 -0.188 11.144 -3.387 1.00 0.00 C ATOM 0 HA LEU A 7 -2.148 10.224 -4.709 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.632 12.494 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.441 11.559 -2.331 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.100 12.181 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.422 9.965 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.158 10.262 -0.712 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.621 9.214 -2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.755 10.991 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.391 10.284 -4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.121 12.043 -4.000 1.00 0.00 H new ATOM 98 N SER A 8 -4.789 9.267 -2.982 1.00 0.00 N ATOM 99 CA SER A 8 -5.455 8.107 -2.421 1.00 0.00 C ATOM 100 C SER A 8 -5.583 7.016 -3.479 1.00 0.00 C ATOM 101 O SER A 8 -5.464 5.828 -3.186 1.00 0.00 O ATOM 102 CB SER A 8 -6.830 8.514 -1.894 1.00 0.00 C ATOM 103 OG SER A 8 -7.526 7.408 -1.343 1.00 0.00 O ATOM 0 H SER A 8 -5.344 10.123 -2.962 1.00 0.00 H new ATOM 0 HA SER A 8 -4.865 7.713 -1.594 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.715 9.287 -1.134 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.417 8.947 -2.704 1.00 0.00 H new ATOM 0 HG SER A 8 -7.783 6.793 -2.061 1.00 0.00 H new ATOM 109 N SER A 9 -5.790 7.440 -4.719 1.00 0.00 N ATOM 110 CA SER A 9 -5.878 6.534 -5.852 1.00 0.00 C ATOM 111 C SER A 9 -4.587 5.747 -6.038 1.00 0.00 C ATOM 112 O SER A 9 -4.615 4.638 -6.551 1.00 0.00 O ATOM 113 CB SER A 9 -6.222 7.310 -7.126 1.00 0.00 C ATOM 114 OG SER A 9 -7.546 7.809 -7.076 1.00 0.00 O ATOM 0 H SER A 9 -5.901 8.423 -4.966 1.00 0.00 H new ATOM 0 HA SER A 9 -6.675 5.819 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.523 8.137 -7.252 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.107 6.660 -7.994 1.00 0.00 H new ATOM 0 HG SER A 9 -7.741 8.302 -7.900 1.00 0.00 H new ATOM 120 N GLU A 10 -3.453 6.326 -5.653 1.00 0.00 N ATOM 121 CA GLU A 10 -2.184 5.615 -5.715 1.00 0.00 C ATOM 122 C GLU A 10 -2.234 4.412 -4.775 1.00 0.00 C ATOM 123 O GLU A 10 -1.919 3.282 -5.167 1.00 0.00 O ATOM 124 CB GLU A 10 -1.035 6.544 -5.324 1.00 0.00 C ATOM 125 CG GLU A 10 -1.108 7.914 -5.976 1.00 0.00 C ATOM 126 CD GLU A 10 -0.976 7.882 -7.486 1.00 0.00 C ATOM 127 OE1 GLU A 10 -1.907 7.401 -8.166 1.00 0.00 O ATOM 128 OE2 GLU A 10 0.049 8.371 -8.003 1.00 0.00 O ATOM 0 H GLU A 10 -3.389 7.280 -5.297 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.014 5.271 -6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.031 6.667 -4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.090 6.073 -5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.058 8.381 -5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.319 8.544 -5.565 1.00 0.00 H new ATOM 135 N ILE A 11 -2.659 4.666 -3.540 1.00 0.00 N ATOM 136 CA ILE A 11 -2.876 3.605 -2.561 1.00 0.00 C ATOM 137 C ILE A 11 -3.896 2.602 -3.082 1.00 0.00 C ATOM 138 O ILE A 11 -3.663 1.393 -3.068 1.00 0.00 O ATOM 139 CB ILE A 11 -3.366 4.161 -1.201 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.248 4.923 -0.491 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.901 3.047 -0.320 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.120 6.362 -0.926 1.00 0.00 C ATOM 0 H ILE A 11 -2.861 5.603 -3.192 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.915 3.115 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.181 4.858 -1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.426 4.893 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.302 4.413 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.239 3.464 0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.737 2.558 -0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.112 2.318 -0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.306 6.837 -0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.910 6.402 -1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.052 6.889 -0.720 1.00 0.00 H new ATOM 154 N GLU A 12 -5.016 3.119 -3.558 1.00 0.00 N ATOM 155 CA GLU A 12 -6.090 2.289 -4.077 1.00 0.00 C ATOM 156 C GLU A 12 -5.632 1.508 -5.312 1.00 0.00 C ATOM 157 O GLU A 12 -6.182 0.453 -5.639 1.00 0.00 O ATOM 158 CB GLU A 12 -7.305 3.160 -4.398 1.00 0.00 C ATOM 159 CG GLU A 12 -7.911 3.806 -3.159 1.00 0.00 C ATOM 160 CD GLU A 12 -9.009 4.797 -3.479 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.971 4.418 -4.171 1.00 0.00 O ATOM 162 OE2 GLU A 12 -8.926 5.956 -3.014 1.00 0.00 O ATOM 0 H GLU A 12 -5.206 4.120 -3.596 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.371 1.561 -3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.012 3.939 -5.102 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.062 2.552 -4.892 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.311 3.027 -2.510 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.124 4.313 -2.600 1.00 0.00 H new ATOM 169 N ASN A 13 -4.622 2.039 -5.988 1.00 0.00 N ATOM 170 CA ASN A 13 -4.085 1.424 -7.195 1.00 0.00 C ATOM 171 C ASN A 13 -3.517 0.040 -6.911 1.00 0.00 C ATOM 172 O ASN A 13 -3.860 -0.916 -7.599 1.00 0.00 O ATOM 173 CB ASN A 13 -3.007 2.309 -7.809 1.00 0.00 C ATOM 174 CG ASN A 13 -2.522 1.793 -9.147 1.00 0.00 C ATOM 175 OD1 ASN A 13 -3.284 1.217 -9.921 1.00 0.00 O ATOM 176 ND2 ASN A 13 -1.242 1.979 -9.416 1.00 0.00 N ATOM 0 H ASN A 13 -4.154 2.904 -5.717 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.908 1.316 -7.902 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.398 3.319 -7.933 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.163 2.377 -7.122 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.851 1.639 -10.295 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.645 2.462 -8.745 1.00 0.00 H new ATOM 183 N LEU A 14 -2.663 -0.090 -5.892 1.00 0.00 N ATOM 184 CA LEU A 14 -2.131 -1.414 -5.566 1.00 0.00 C ATOM 185 C LEU A 14 -3.139 -2.198 -4.733 1.00 0.00 C ATOM 186 O LEU A 14 -3.115 -3.428 -4.700 1.00 0.00 O ATOM 187 CB LEU A 14 -0.719 -1.411 -4.912 1.00 0.00 C ATOM 188 CG LEU A 14 -0.484 -0.626 -3.612 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.729 0.851 -3.813 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.309 -1.185 -2.470 1.00 0.00 C ATOM 0 H LEU A 14 -2.336 0.673 -5.299 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.981 -1.918 -6.521 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.447 -2.449 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.017 -1.030 -5.654 1.00 0.00 H new ATOM 0 HG LEU A 14 0.564 -0.746 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.555 1.380 -2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.050 1.232 -4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.759 1.009 -4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.118 -0.606 -1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.368 -1.125 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.035 -2.226 -2.299 1.00 0.00 H new ATOM 202 N MET A 15 -4.023 -1.465 -4.062 1.00 0.00 N ATOM 203 CA MET A 15 -5.091 -2.050 -3.256 1.00 0.00 C ATOM 204 C MET A 15 -5.980 -2.975 -4.080 1.00 0.00 C ATOM 205 O MET A 15 -6.591 -3.897 -3.540 1.00 0.00 O ATOM 206 CB MET A 15 -5.944 -0.941 -2.651 1.00 0.00 C ATOM 207 CG MET A 15 -5.568 -0.577 -1.228 1.00 0.00 C ATOM 208 SD MET A 15 -5.744 -1.965 -0.089 1.00 0.00 S ATOM 209 CE MET A 15 -7.478 -2.362 -0.290 1.00 0.00 C ATOM 0 H MET A 15 -4.019 -0.445 -4.062 1.00 0.00 H new ATOM 0 HA MET A 15 -4.625 -2.641 -2.468 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.861 -0.052 -3.276 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.989 -1.249 -2.672 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.537 -0.223 -1.207 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.195 0.248 -0.890 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.814 -2.965 0.554 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.060 -1.441 -0.332 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.618 -2.922 -1.214 1.00 0.00 H new ATOM 219 N SER A 16 -6.046 -2.722 -5.382 1.00 0.00 N ATOM 220 CA SER A 16 -6.863 -3.522 -6.288 1.00 0.00 C ATOM 221 C SER A 16 -6.401 -4.980 -6.304 1.00 0.00 C ATOM 222 O SER A 16 -7.169 -5.886 -6.642 1.00 0.00 O ATOM 223 CB SER A 16 -6.789 -2.939 -7.698 1.00 0.00 C ATOM 224 OG SER A 16 -5.454 -2.943 -8.172 1.00 0.00 O ATOM 0 H SER A 16 -5.539 -1.963 -5.837 1.00 0.00 H new ATOM 0 HA SER A 16 -7.894 -3.496 -5.934 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.421 -3.519 -8.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.177 -1.920 -7.696 1.00 0.00 H new ATOM 0 HG SER A 16 -5.075 -2.043 -8.090 1.00 0.00 H new ATOM 230 N GLN A 17 -5.144 -5.198 -5.928 1.00 0.00 N ATOM 231 CA GLN A 17 -4.563 -6.532 -5.930 1.00 0.00 C ATOM 232 C GLN A 17 -4.993 -7.319 -4.697 1.00 0.00 C ATOM 233 O GLN A 17 -4.929 -8.545 -4.681 1.00 0.00 O ATOM 234 CB GLN A 17 -3.038 -6.440 -5.981 1.00 0.00 C ATOM 235 CG GLN A 17 -2.512 -5.707 -7.203 1.00 0.00 C ATOM 236 CD GLN A 17 -1.018 -5.516 -7.163 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.588 -4.407 -6.596 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.255 -6.356 -7.634 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.508 -4.463 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.923 -7.057 -6.815 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.683 -5.933 -5.083 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.621 -7.447 -5.965 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.780 -6.265 -8.100 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.998 -4.734 -7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.630 -7.201 -8.064 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.753 -6.208 -7.595 1.00 0.00 H new ATOM 247 N GLY A 18 -5.428 -6.609 -3.663 1.00 0.00 N ATOM 248 CA GLY A 18 -5.848 -7.274 -2.447 1.00 0.00 C ATOM 249 C GLY A 18 -4.901 -7.025 -1.294 1.00 0.00 C ATOM 250 O GLY A 18 -5.052 -7.611 -0.221 1.00 0.00 O ATOM 0 H GLY A 18 -5.497 -5.591 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.846 -6.930 -2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.920 -8.346 -2.629 1.00 0.00 H new ATOM 254 N TYR A 19 -3.920 -6.156 -1.511 1.00 0.00 N ATOM 255 CA TYR A 19 -2.897 -5.882 -0.504 1.00 0.00 C ATOM 256 C TYR A 19 -3.496 -5.327 0.792 1.00 0.00 C ATOM 257 O TYR A 19 -4.685 -5.023 0.867 1.00 0.00 O ATOM 258 CB TYR A 19 -1.848 -4.927 -1.068 1.00 0.00 C ATOM 259 CG TYR A 19 -0.793 -5.631 -1.894 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.158 -6.446 -1.289 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.746 -5.486 -3.272 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.123 -7.094 -2.033 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.217 -6.133 -4.023 1.00 0.00 C ATOM 264 CZ TYR A 19 1.151 -6.934 -3.398 1.00 0.00 C ATOM 265 OH TYR A 19 2.106 -7.585 -4.143 1.00 0.00 O ATOM 0 H TYR A 19 -3.810 -5.627 -2.376 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.419 -6.829 -0.253 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.342 -4.175 -1.684 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.366 -4.399 -0.246 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.141 -6.574 -0.217 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.473 -4.858 -3.766 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.852 -7.724 -1.545 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.239 -6.012 -5.096 1.00 0.00 H new ATOM 0 HH TYR A 19 1.987 -7.366 -5.091 1.00 0.00 H new ATOM 275 N SER A 20 -2.653 -5.190 1.807 1.00 0.00 N ATOM 276 CA SER A 20 -3.113 -4.862 3.152 1.00 0.00 C ATOM 277 C SER A 20 -2.660 -3.470 3.572 1.00 0.00 C ATOM 278 O SER A 20 -1.493 -3.107 3.422 1.00 0.00 O ATOM 279 CB SER A 20 -2.584 -5.895 4.143 1.00 0.00 C ATOM 280 OG SER A 20 -3.035 -7.196 3.807 1.00 0.00 O ATOM 0 H SER A 20 -1.642 -5.301 1.725 1.00 0.00 H new ATOM 0 HA SER A 20 -4.203 -4.876 3.148 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.494 -5.874 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.914 -5.640 5.150 1.00 0.00 H new ATOM 0 HG SER A 20 -2.682 -7.842 4.454 1.00 0.00 H new ATOM 286 N TYR A 21 -3.606 -2.724 4.145 1.00 0.00 N ATOM 287 CA TYR A 21 -3.421 -1.312 4.498 1.00 0.00 C ATOM 288 C TYR A 21 -2.260 -1.120 5.458 1.00 0.00 C ATOM 289 O TYR A 21 -1.556 -0.114 5.390 1.00 0.00 O ATOM 290 CB TYR A 21 -4.685 -0.756 5.166 1.00 0.00 C ATOM 291 CG TYR A 21 -5.934 -0.791 4.315 1.00 0.00 C ATOM 292 CD1 TYR A 21 -6.677 -1.959 4.173 1.00 0.00 C ATOM 293 CD2 TYR A 21 -6.394 0.359 3.688 1.00 0.00 C ATOM 294 CE1 TYR A 21 -7.835 -1.978 3.421 1.00 0.00 C ATOM 295 CE2 TYR A 21 -7.546 0.346 2.933 1.00 0.00 C ATOM 296 CZ TYR A 21 -8.266 -0.824 2.805 1.00 0.00 C ATOM 297 OH TYR A 21 -9.426 -0.835 2.066 1.00 0.00 O ATOM 0 H TYR A 21 -4.531 -3.084 4.380 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.213 -0.780 3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.872 -1.321 6.079 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.496 0.276 5.462 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.343 -2.864 4.658 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.839 1.280 3.794 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.400 -2.893 3.316 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.884 1.247 2.444 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.589 0.059 1.700 1.00 0.00 H new ATOM 307 N GLN A 22 -2.080 -2.082 6.354 1.00 0.00 N ATOM 308 CA GLN A 22 -1.046 -2.001 7.380 1.00 0.00 C ATOM 309 C GLN A 22 0.338 -1.804 6.772 1.00 0.00 C ATOM 310 O GLN A 22 1.048 -0.856 7.113 1.00 0.00 O ATOM 311 CB GLN A 22 -1.069 -3.254 8.258 1.00 0.00 C ATOM 312 CG GLN A 22 -1.142 -4.555 7.470 1.00 0.00 C ATOM 313 CD GLN A 22 -0.993 -5.780 8.347 1.00 0.00 C ATOM 314 OE1 GLN A 22 -0.210 -5.656 9.403 1.00 0.00 O flip ATOM 315 NE2 GLN A 22 -1.571 -6.830 8.067 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.640 -2.933 6.391 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.261 -1.129 7.998 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.174 -3.267 8.880 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.925 -3.199 8.931 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.096 -4.603 6.945 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.360 -4.559 6.711 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.167 -6.880 7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.454 -7.651 8.662 1.00 0.00 H new ATOM 324 N ASP A 23 0.716 -2.689 5.859 1.00 0.00 N ATOM 325 CA ASP A 23 2.014 -2.596 5.213 1.00 0.00 C ATOM 326 C ASP A 23 1.983 -1.572 4.087 1.00 0.00 C ATOM 327 O ASP A 23 3.017 -1.043 3.700 1.00 0.00 O ATOM 328 CB ASP A 23 2.471 -3.951 4.684 1.00 0.00 C ATOM 329 CG ASP A 23 2.895 -4.900 5.788 1.00 0.00 C ATOM 330 OD1 ASP A 23 2.032 -5.629 6.319 1.00 0.00 O ATOM 331 OD2 ASP A 23 4.095 -4.925 6.130 1.00 0.00 O ATOM 0 H ASP A 23 0.144 -3.475 5.552 1.00 0.00 H new ATOM 0 HA ASP A 23 2.733 -2.268 5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.661 -4.405 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.304 -3.805 3.996 1.00 0.00 H new ATOM 336 N ILE A 24 0.796 -1.307 3.552 1.00 0.00 N ATOM 337 CA ILE A 24 0.616 -0.246 2.561 1.00 0.00 C ATOM 338 C ILE A 24 1.041 1.095 3.147 1.00 0.00 C ATOM 339 O ILE A 24 1.818 1.831 2.542 1.00 0.00 O ATOM 340 CB ILE A 24 -0.859 -0.171 2.090 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.131 -1.245 1.041 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.214 1.212 1.548 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.594 -1.400 0.704 1.00 0.00 C ATOM 0 H ILE A 24 -0.059 -1.812 3.787 1.00 0.00 H new ATOM 0 HA ILE A 24 1.241 -0.477 1.699 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.494 -0.351 2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.581 -1.002 0.132 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.746 -2.199 1.401 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.256 1.221 1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.067 1.958 2.329 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.572 1.446 0.698 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.714 -2.180 -0.048 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.147 -1.674 1.602 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.979 -0.458 0.314 1.00 0.00 H new ATOM 355 N GLN A 25 0.527 1.396 4.333 1.00 0.00 N ATOM 356 CA GLN A 25 0.905 2.603 5.049 1.00 0.00 C ATOM 357 C GLN A 25 2.400 2.576 5.339 1.00 0.00 C ATOM 358 O GLN A 25 3.095 3.580 5.207 1.00 0.00 O ATOM 359 CB GLN A 25 0.110 2.705 6.346 1.00 0.00 C ATOM 360 CG GLN A 25 0.320 4.010 7.094 1.00 0.00 C ATOM 361 CD GLN A 25 -0.541 4.103 8.337 1.00 0.00 C ATOM 362 OE1 GLN A 25 -1.634 3.539 8.393 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.055 4.811 9.345 1.00 0.00 N ATOM 0 H GLN A 25 -0.156 0.816 4.820 1.00 0.00 H new ATOM 0 HA GLN A 25 0.681 3.476 4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.951 2.593 6.121 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.387 1.876 6.997 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.370 4.102 7.374 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.092 4.846 6.433 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.855 5.263 9.259 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.591 4.904 10.208 1.00 0.00 H new ATOM 372 N LYS A 26 2.876 1.396 5.714 1.00 0.00 N ATOM 373 CA LYS A 26 4.291 1.154 5.950 1.00 0.00 C ATOM 374 C LYS A 26 5.117 1.477 4.709 1.00 0.00 C ATOM 375 O LYS A 26 6.171 2.109 4.795 1.00 0.00 O ATOM 376 CB LYS A 26 4.481 -0.306 6.361 1.00 0.00 C ATOM 377 CG LYS A 26 4.475 -0.519 7.861 1.00 0.00 C ATOM 378 CD LYS A 26 4.582 -1.991 8.211 1.00 0.00 C ATOM 379 CE LYS A 26 5.948 -2.563 7.855 1.00 0.00 C ATOM 380 NZ LYS A 26 7.051 -1.791 8.485 1.00 0.00 N ATOM 0 H LYS A 26 2.287 0.576 5.863 1.00 0.00 H new ATOM 0 HA LYS A 26 4.638 1.807 6.750 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.689 -0.907 5.914 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.425 -0.669 5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.306 0.025 8.311 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.559 -0.108 8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.399 -2.125 9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.807 -2.547 7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.002 -3.603 8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.073 -2.558 6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.920 -2.362 8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.211 -0.914 7.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.794 -1.556 9.465 1.00 0.00 H new ATOM 394 N ALA A 27 4.626 1.050 3.560 1.00 0.00 N ATOM 395 CA ALA A 27 5.273 1.343 2.295 1.00 0.00 C ATOM 396 C ALA A 27 5.279 2.839 2.039 1.00 0.00 C ATOM 397 O ALA A 27 6.274 3.394 1.600 1.00 0.00 O ATOM 398 CB ALA A 27 4.570 0.626 1.158 1.00 0.00 C ATOM 0 H ALA A 27 3.774 0.495 3.477 1.00 0.00 H new ATOM 0 HA ALA A 27 6.303 0.989 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.070 0.858 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.603 -0.450 1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.532 0.954 1.108 1.00 0.00 H new ATOM 404 N LEU A 28 4.162 3.488 2.333 1.00 0.00 N ATOM 405 CA LEU A 28 4.017 4.918 2.100 1.00 0.00 C ATOM 406 C LEU A 28 5.017 5.731 2.912 1.00 0.00 C ATOM 407 O LEU A 28 5.528 6.740 2.435 1.00 0.00 O ATOM 408 CB LEU A 28 2.603 5.360 2.450 1.00 0.00 C ATOM 409 CG LEU A 28 1.508 4.782 1.558 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.159 4.903 2.242 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.492 5.487 0.209 1.00 0.00 C ATOM 0 H LEU A 28 3.337 3.043 2.736 1.00 0.00 H new ATOM 0 HA LEU A 28 4.215 5.099 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.396 5.079 3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.555 6.448 2.400 1.00 0.00 H new ATOM 0 HG LEU A 28 1.717 3.726 1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.615 4.487 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.178 4.355 3.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.057 5.953 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.705 5.062 -0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.304 6.550 0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.456 5.354 -0.283 1.00 0.00 H new ATOM 423 N VAL A 29 5.293 5.299 4.138 1.00 0.00 N ATOM 424 CA VAL A 29 6.192 6.048 5.010 1.00 0.00 C ATOM 425 C VAL A 29 7.631 5.994 4.501 1.00 0.00 C ATOM 426 O VAL A 29 8.397 6.937 4.694 1.00 0.00 O ATOM 427 CB VAL A 29 6.131 5.586 6.492 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.692 5.484 6.967 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.855 4.265 6.705 1.00 0.00 C ATOM 0 H VAL A 29 4.913 4.445 4.547 1.00 0.00 H new ATOM 0 HA VAL A 29 5.842 7.080 4.982 1.00 0.00 H new ATOM 0 HB VAL A 29 6.644 6.342 7.086 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.674 5.159 8.007 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.211 6.459 6.883 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.156 4.761 6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.788 3.979 7.755 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.394 3.494 6.088 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.903 4.375 6.425 1.00 0.00 H new ATOM 439 N ILE A 30 8.004 4.899 3.847 1.00 0.00 N ATOM 440 CA ILE A 30 9.319 4.805 3.246 1.00 0.00 C ATOM 441 C ILE A 30 9.276 5.396 1.843 1.00 0.00 C ATOM 442 O ILE A 30 10.246 5.980 1.363 1.00 0.00 O ATOM 443 CB ILE A 30 9.856 3.335 3.256 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.973 3.106 2.222 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.725 2.334 3.060 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.475 2.799 0.828 1.00 0.00 C ATOM 0 H ILE A 30 7.417 4.074 3.723 1.00 0.00 H new ATOM 0 HA ILE A 30 10.025 5.384 3.841 1.00 0.00 H new ATOM 0 HB ILE A 30 10.295 3.172 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.604 3.994 2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.602 2.283 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 30 9.129 1.322 3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.998 2.444 3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.237 2.519 2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.325 2.651 0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.869 1.893 0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.871 3.631 0.466 1.00 0.00 H new ATOM 458 N ALA A 31 8.118 5.279 1.211 1.00 0.00 N ATOM 459 CA ALA A 31 7.938 5.728 -0.155 1.00 0.00 C ATOM 460 C ALA A 31 7.525 7.180 -0.235 1.00 0.00 C ATOM 461 O ALA A 31 7.088 7.618 -1.287 1.00 0.00 O ATOM 462 CB ALA A 31 6.889 4.886 -0.857 1.00 0.00 C ATOM 0 H ALA A 31 7.282 4.872 1.631 1.00 0.00 H new ATOM 0 HA ALA A 31 8.905 5.618 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.767 5.237 -1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.206 3.843 -0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.940 4.972 -0.328 1.00 0.00 H new ATOM 468 N GLN A 32 7.643 7.907 0.886 1.00 0.00 N ATOM 469 CA GLN A 32 7.213 9.308 0.972 1.00 0.00 C ATOM 470 C GLN A 32 5.889 9.520 0.228 1.00 0.00 C ATOM 471 O GLN A 32 5.766 10.404 -0.614 1.00 0.00 O ATOM 472 CB GLN A 32 8.317 10.291 0.502 1.00 0.00 C ATOM 473 CG GLN A 32 9.451 9.666 -0.310 1.00 0.00 C ATOM 474 CD GLN A 32 9.155 9.590 -1.797 1.00 0.00 C ATOM 475 OE1 GLN A 32 8.522 10.480 -2.363 1.00 0.00 O ATOM 476 NE2 GLN A 32 9.592 8.510 -2.435 1.00 0.00 N ATOM 0 H GLN A 32 8.037 7.542 1.753 1.00 0.00 H new ATOM 0 HA GLN A 32 7.038 9.534 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.852 11.073 -0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.746 10.775 1.379 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.361 10.247 -0.157 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.647 8.662 0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.114 7.795 -1.929 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.406 8.396 -3.431 1.00 0.00 H new ATOM 485 N ASN A 33 4.911 8.672 0.582 1.00 0.00 N ATOM 486 CA ASN A 33 3.577 8.620 -0.041 1.00 0.00 C ATOM 487 C ASN A 33 3.636 8.591 -1.577 1.00 0.00 C ATOM 488 O ASN A 33 2.963 9.365 -2.262 1.00 0.00 O ATOM 489 CB ASN A 33 2.637 9.736 0.473 1.00 0.00 C ATOM 490 CG ASN A 33 3.121 11.156 0.228 1.00 0.00 C ATOM 491 OD1 ASN A 33 3.806 11.748 1.068 1.00 0.00 O ATOM 492 ND2 ASN A 33 2.755 11.720 -0.910 1.00 0.00 N ATOM 0 H ASN A 33 5.028 7.986 1.328 1.00 0.00 H new ATOM 0 HA ASN A 33 3.144 7.670 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.663 9.615 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.490 9.600 1.544 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.039 12.677 -1.119 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.189 11.198 -1.579 1.00 0.00 H new ATOM 499 N ASN A 34 4.433 7.668 -2.106 1.00 0.00 N ATOM 500 CA ASN A 34 4.501 7.434 -3.550 1.00 0.00 C ATOM 501 C ASN A 34 3.554 6.334 -3.975 1.00 0.00 C ATOM 502 O ASN A 34 3.155 5.498 -3.169 1.00 0.00 O ATOM 503 CB ASN A 34 5.916 7.052 -3.996 1.00 0.00 C ATOM 504 CG ASN A 34 6.768 8.254 -4.316 1.00 0.00 C ATOM 505 OD1 ASN A 34 6.504 9.366 -3.868 1.00 0.00 O ATOM 506 ND2 ASN A 34 7.808 8.031 -5.091 1.00 0.00 N ATOM 0 H ASN A 34 5.045 7.066 -1.556 1.00 0.00 H new ATOM 0 HA ASN A 34 4.213 8.372 -4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.396 6.470 -3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.855 6.410 -4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.432 8.798 -5.341 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.991 7.091 -5.442 1.00 0.00 H new ATOM 513 N ILE A 35 3.208 6.330 -5.250 1.00 0.00 N ATOM 514 CA ILE A 35 2.374 5.285 -5.808 1.00 0.00 C ATOM 515 C ILE A 35 3.181 4.009 -6.047 1.00 0.00 C ATOM 516 O ILE A 35 2.900 2.962 -5.461 1.00 0.00 O ATOM 517 CB ILE A 35 1.720 5.755 -7.127 1.00 0.00 C ATOM 518 CG1 ILE A 35 0.967 4.615 -7.809 1.00 0.00 C ATOM 519 CG2 ILE A 35 2.753 6.375 -8.059 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.319 5.050 -9.092 1.00 0.00 C ATOM 0 H ILE A 35 3.494 7.044 -5.920 1.00 0.00 H new ATOM 0 HA ILE A 35 1.588 5.065 -5.086 1.00 0.00 H new ATOM 0 HB ILE A 35 0.991 6.527 -6.881 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.657 3.796 -8.012 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.205 4.229 -7.132 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.266 6.697 -8.979 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.213 7.235 -7.572 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.520 5.637 -8.294 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.204 4.205 -9.540 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.392 5.850 -8.887 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.083 5.411 -9.781 1.00 0.00 H new ATOM 532 N GLU A 36 4.202 4.118 -6.882 1.00 0.00 N ATOM 533 CA GLU A 36 4.994 2.972 -7.299 1.00 0.00 C ATOM 534 C GLU A 36 5.896 2.507 -6.171 1.00 0.00 C ATOM 535 O GLU A 36 6.000 1.320 -5.911 1.00 0.00 O ATOM 536 CB GLU A 36 5.850 3.336 -8.509 1.00 0.00 C ATOM 537 CG GLU A 36 5.062 3.969 -9.637 1.00 0.00 C ATOM 538 CD GLU A 36 5.842 5.063 -10.328 1.00 0.00 C ATOM 539 OE1 GLU A 36 6.180 6.064 -9.659 1.00 0.00 O ATOM 540 OE2 GLU A 36 6.112 4.937 -11.541 1.00 0.00 O ATOM 0 H GLU A 36 4.505 5.003 -7.289 1.00 0.00 H new ATOM 0 HA GLU A 36 4.310 2.166 -7.565 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.636 4.023 -8.195 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.342 2.437 -8.880 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.790 3.203 -10.364 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.132 4.380 -9.244 1.00 0.00 H new ATOM 547 N MET A 37 6.539 3.441 -5.485 1.00 0.00 N ATOM 548 CA MET A 37 7.502 3.066 -4.455 1.00 0.00 C ATOM 549 C MET A 37 6.806 2.301 -3.330 1.00 0.00 C ATOM 550 O MET A 37 7.373 1.382 -2.751 1.00 0.00 O ATOM 551 CB MET A 37 8.258 4.289 -3.906 1.00 0.00 C ATOM 552 CG MET A 37 9.423 3.905 -3.003 1.00 0.00 C ATOM 553 SD MET A 37 10.704 2.993 -3.885 1.00 0.00 S ATOM 554 CE MET A 37 11.830 2.611 -2.543 1.00 0.00 C ATOM 0 H MET A 37 6.417 4.445 -5.617 1.00 0.00 H new ATOM 0 HA MET A 37 8.243 2.412 -4.914 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.631 4.884 -4.739 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.565 4.919 -3.349 1.00 0.00 H new ATOM 0 HG2 MET A 37 9.856 4.807 -2.569 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.054 3.299 -2.176 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.809 2.359 -2.950 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.922 3.477 -1.887 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.444 1.765 -1.974 1.00 0.00 H new ATOM 564 N ALA A 38 5.565 2.666 -3.055 1.00 0.00 N ATOM 565 CA ALA A 38 4.767 1.965 -2.060 1.00 0.00 C ATOM 566 C ALA A 38 4.332 0.587 -2.551 1.00 0.00 C ATOM 567 O ALA A 38 4.543 -0.418 -1.872 1.00 0.00 O ATOM 568 CB ALA A 38 3.559 2.794 -1.698 1.00 0.00 C ATOM 0 H ALA A 38 5.086 3.445 -3.507 1.00 0.00 H new ATOM 0 HA ALA A 38 5.387 1.817 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.965 2.265 -0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.884 3.751 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.955 2.965 -2.589 1.00 0.00 H new ATOM 574 N LYS A 39 3.732 0.543 -3.740 1.00 0.00 N ATOM 575 CA LYS A 39 3.278 -0.726 -4.317 1.00 0.00 C ATOM 576 C LYS A 39 4.451 -1.679 -4.517 1.00 0.00 C ATOM 577 O LYS A 39 4.303 -2.900 -4.423 1.00 0.00 O ATOM 578 CB LYS A 39 2.565 -0.503 -5.653 1.00 0.00 C ATOM 579 CG LYS A 39 3.417 0.194 -6.697 1.00 0.00 C ATOM 580 CD LYS A 39 2.927 -0.075 -8.106 1.00 0.00 C ATOM 581 CE LYS A 39 1.491 0.369 -8.305 1.00 0.00 C ATOM 582 NZ LYS A 39 0.836 -0.406 -9.392 1.00 0.00 N ATOM 0 H LYS A 39 3.549 1.362 -4.320 1.00 0.00 H new ATOM 0 HA LYS A 39 2.573 -1.170 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.242 -1.467 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.666 0.088 -5.479 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.411 1.268 -6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.450 -0.140 -6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.569 0.444 -8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.010 -1.140 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.935 0.240 -7.376 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.466 1.432 -8.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.709 0.203 -10.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.432 -1.220 -9.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.092 -0.744 -9.066 1.00 0.00 H new ATOM 596 N ASN A 40 5.615 -1.104 -4.782 1.00 0.00 N ATOM 597 CA ASN A 40 6.825 -1.875 -5.029 1.00 0.00 C ATOM 598 C ASN A 40 7.419 -2.368 -3.723 1.00 0.00 C ATOM 599 O ASN A 40 7.954 -3.473 -3.664 1.00 0.00 O ATOM 600 CB ASN A 40 7.840 -1.035 -5.814 1.00 0.00 C ATOM 601 CG ASN A 40 7.508 -0.980 -7.298 1.00 0.00 C ATOM 602 OD1 ASN A 40 6.972 -1.936 -7.859 1.00 0.00 O ATOM 603 ND2 ASN A 40 7.815 0.139 -7.943 1.00 0.00 N ATOM 0 H ASN A 40 5.747 -0.094 -4.832 1.00 0.00 H new ATOM 0 HA ASN A 40 6.567 -2.747 -5.630 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.863 -0.023 -5.410 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.837 -1.454 -5.681 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.607 0.228 -8.938 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.259 0.910 -7.444 1.00 0.00 H new ATOM 610 N ILE A 41 7.309 -1.567 -2.671 1.00 0.00 N ATOM 611 CA ILE A 41 7.742 -1.999 -1.355 1.00 0.00 C ATOM 612 C ILE A 41 6.858 -3.121 -0.844 1.00 0.00 C ATOM 613 O ILE A 41 7.354 -4.059 -0.232 1.00 0.00 O ATOM 614 CB ILE A 41 7.800 -0.836 -0.343 1.00 0.00 C ATOM 615 CG1 ILE A 41 9.051 -0.007 -0.617 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.795 -1.333 1.098 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.341 -0.801 -0.490 1.00 0.00 C ATOM 0 H ILE A 41 6.926 -0.622 -2.706 1.00 0.00 H new ATOM 0 HA ILE A 41 8.760 -2.375 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 41 6.908 -0.222 -0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.988 0.411 -1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 41 9.080 0.833 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.837 -0.481 1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.883 -1.901 1.284 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.661 -1.973 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.191 -0.151 -0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.426 -1.197 0.522 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.332 -1.626 -1.203 1.00 0.00 H new ATOM 629 N LEU A 42 5.555 -3.043 -1.100 1.00 0.00 N ATOM 630 CA LEU A 42 4.682 -4.165 -0.778 1.00 0.00 C ATOM 631 C LEU A 42 5.164 -5.402 -1.521 1.00 0.00 C ATOM 632 O LEU A 42 5.361 -6.450 -0.930 1.00 0.00 O ATOM 633 CB LEU A 42 3.206 -3.897 -1.131 1.00 0.00 C ATOM 634 CG LEU A 42 2.455 -2.865 -0.272 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.154 -3.452 0.216 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.286 -2.399 0.907 1.00 0.00 C ATOM 0 H LEU A 42 5.091 -2.237 -1.518 1.00 0.00 H new ATOM 0 HA LEU A 42 4.730 -4.315 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.161 -3.569 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.667 -4.843 -1.072 1.00 0.00 H new ATOM 0 HG LEU A 42 2.254 -1.996 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.628 -2.716 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.535 -3.726 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.357 -4.339 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.719 -1.671 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.533 -3.253 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.205 -1.937 0.545 1.00 0.00 H new ATOM 648 N ARG A 43 5.398 -5.242 -2.815 1.00 0.00 N ATOM 649 CA ARG A 43 5.902 -6.319 -3.663 1.00 0.00 C ATOM 650 C ARG A 43 7.208 -6.909 -3.097 1.00 0.00 C ATOM 651 O ARG A 43 7.468 -8.106 -3.228 1.00 0.00 O ATOM 652 CB ARG A 43 6.100 -5.777 -5.088 1.00 0.00 C ATOM 653 CG ARG A 43 6.647 -6.781 -6.093 1.00 0.00 C ATOM 654 CD ARG A 43 8.166 -6.767 -6.138 1.00 0.00 C ATOM 655 NE ARG A 43 8.699 -5.500 -6.638 1.00 0.00 N ATOM 656 CZ ARG A 43 9.250 -5.351 -7.845 1.00 0.00 C ATOM 657 NH1 ARG A 43 9.283 -6.373 -8.688 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.760 -4.181 -8.207 1.00 0.00 N ATOM 0 H ARG A 43 5.245 -4.363 -3.309 1.00 0.00 H new ATOM 0 HA ARG A 43 5.176 -7.132 -3.687 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.143 -5.405 -5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.778 -4.925 -5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.301 -7.781 -5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.252 -6.555 -7.084 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.558 -6.953 -5.138 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.515 -7.581 -6.774 1.00 0.00 H new ATOM 0 HE ARG A 43 8.647 -4.683 -6.029 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.888 -7.273 -8.415 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.704 -6.260 -9.610 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.732 -3.391 -7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.180 -4.071 -9.130 1.00 0.00 H new ATOM 672 N GLU A 44 8.017 -6.059 -2.474 1.00 0.00 N ATOM 673 CA GLU A 44 9.274 -6.479 -1.863 1.00 0.00 C ATOM 674 C GLU A 44 9.066 -7.054 -0.463 1.00 0.00 C ATOM 675 O GLU A 44 9.862 -7.864 0.014 1.00 0.00 O ATOM 676 CB GLU A 44 10.211 -5.276 -1.779 1.00 0.00 C ATOM 677 CG GLU A 44 10.681 -4.794 -3.133 1.00 0.00 C ATOM 678 CD GLU A 44 11.536 -5.822 -3.844 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.721 -5.967 -3.487 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.029 -6.497 -4.760 1.00 0.00 O ATOM 0 H GLU A 44 7.821 -5.063 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 44 9.705 -7.264 -2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.700 -4.460 -1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.078 -5.540 -1.173 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.816 -4.554 -3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.251 -3.873 -3.011 1.00 0.00 H new ATOM 687 N PHE A 45 7.998 -6.633 0.186 1.00 0.00 N ATOM 688 CA PHE A 45 7.782 -6.950 1.593 1.00 0.00 C ATOM 689 C PHE A 45 6.621 -7.916 1.793 1.00 0.00 C ATOM 690 O PHE A 45 6.811 -9.104 2.048 1.00 0.00 O ATOM 691 CB PHE A 45 7.483 -5.663 2.370 1.00 0.00 C ATOM 692 CG PHE A 45 8.179 -5.578 3.696 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.483 -5.121 3.780 1.00 0.00 C ATOM 694 CD2 PHE A 45 7.525 -5.948 4.859 1.00 0.00 C ATOM 695 CE1 PHE A 45 10.123 -5.036 5.003 1.00 0.00 C ATOM 696 CE2 PHE A 45 8.159 -5.867 6.082 1.00 0.00 C ATOM 697 CZ PHE A 45 9.460 -5.409 6.155 1.00 0.00 C ATOM 0 H PHE A 45 7.261 -6.068 -0.236 1.00 0.00 H new ATOM 0 HA PHE A 45 8.692 -7.425 1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.775 -4.807 1.762 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.407 -5.588 2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.006 -4.828 2.882 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.507 -6.304 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.141 -4.678 5.057 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.638 -6.161 6.981 1.00 0.00 H new ATOM 0 HZ PHE A 45 9.958 -5.343 7.111 1.00 0.00 H new ATOM 707 N VAL A 46 5.429 -7.377 1.652 1.00 0.00 N ATOM 708 CA VAL A 46 4.198 -8.042 2.035 1.00 0.00 C ATOM 709 C VAL A 46 3.523 -8.728 0.847 1.00 0.00 C ATOM 710 O VAL A 46 3.592 -8.260 -0.286 1.00 0.00 O ATOM 711 CB VAL A 46 3.252 -6.997 2.679 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.461 -5.644 2.029 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.790 -7.388 2.568 1.00 0.00 C ATOM 0 H VAL A 46 5.284 -6.446 1.261 1.00 0.00 H new ATOM 0 HA VAL A 46 4.432 -8.828 2.753 1.00 0.00 H new ATOM 0 HB VAL A 46 3.501 -6.952 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.793 -4.914 2.486 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.495 -5.328 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.246 -5.715 0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.172 -6.621 3.035 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.518 -7.483 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.629 -8.341 3.072 1.00 0.00 H new ATOM 723 N SER A 47 2.879 -9.847 1.113 1.00 0.00 N ATOM 724 CA SER A 47 2.175 -10.576 0.081 1.00 0.00 C ATOM 725 C SER A 47 0.687 -10.650 0.392 1.00 0.00 C ATOM 726 O SER A 47 0.248 -10.271 1.481 1.00 0.00 O ATOM 727 CB SER A 47 2.751 -11.969 -0.075 1.00 0.00 C ATOM 728 OG SER A 47 2.834 -12.642 1.174 1.00 0.00 O ATOM 0 H SER A 47 2.830 -10.271 2.039 1.00 0.00 H new ATOM 0 HA SER A 47 2.303 -10.041 -0.860 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.129 -12.546 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.743 -11.906 -0.522 1.00 0.00 H new ATOM 0 HG SER A 47 3.208 -13.538 1.039 1.00 0.00 H new