USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 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 32 GLN : amide:sc= -0.191 X(o=-1.8,f=-2.1) USER MOD Set 1.2: A 34 ASN :FLIP amide:sc= -1.66! X(o=-2.1,f=-1.8!) USER MOD Set 2.1: A 15 MET CE :methyl -160:sc= -0.215 (180deg=-0.753) USER MOD Set 2.2: A 21 TYR OH : rot 25:sc= 1.25 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 16 SER OG : rot -33:sc= 0.0524 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.188 F(o=-2.8!,f=-0.19) USER MOD Single : A 19 TYR OH : rot -165:sc= -1.17 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.189 F(o=-1.9,f=-0.19) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= 1.2 (180deg=1.17) USER MOD Single : A 33 ASN : amide:sc= -0.718 X(o=-0.72,f=-0.67) USER MOD Single : A 37 MET CE :methyl -119:sc= -1.09 (180deg=-1.19) USER MOD Single : A 39 LYS NZ :NH3+ -169:sc= 1.19 (180deg=0.937) USER MOD Single : A 40 ASN : amide:sc= 0.0976 K(o=0.098,f=-2.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.054 10.214 -5.413 1.00 0.00 N ATOM 80 CA LEU A 7 -2.034 9.490 -4.670 1.00 0.00 C ATOM 81 C LEU A 7 -2.706 8.409 -3.826 1.00 0.00 C ATOM 82 O LEU A 7 -2.272 7.258 -3.793 1.00 0.00 O ATOM 83 CB LEU A 7 -1.233 10.459 -3.786 1.00 0.00 C ATOM 84 CG LEU A 7 0.161 9.985 -3.362 1.00 0.00 C ATOM 85 CD1 LEU A 7 0.057 8.798 -2.434 1.00 0.00 C ATOM 86 CD2 LEU A 7 1.004 9.642 -4.581 1.00 0.00 C ATOM 0 HA LEU A 7 -1.338 9.018 -5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.127 11.403 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.814 10.664 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 7 0.652 10.797 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.057 8.475 -2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.506 9.080 -1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.454 7.981 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.990 9.308 -4.259 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.518 8.847 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.108 10.525 -5.211 1.00 0.00 H new ATOM 98 N SER A 8 -3.785 8.787 -3.170 1.00 0.00 N ATOM 99 CA SER A 8 -4.588 7.852 -2.402 1.00 0.00 C ATOM 100 C SER A 8 -5.242 6.828 -3.334 1.00 0.00 C ATOM 101 O SER A 8 -5.572 5.714 -2.922 1.00 0.00 O ATOM 102 CB SER A 8 -5.627 8.641 -1.610 1.00 0.00 C ATOM 103 OG SER A 8 -6.457 7.802 -0.821 1.00 0.00 O ATOM 0 H SER A 8 -4.130 9.747 -3.153 1.00 0.00 H new ATOM 0 HA SER A 8 -3.962 7.297 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.120 9.358 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.246 9.216 -2.299 1.00 0.00 H new ATOM 0 HG SER A 8 -7.105 8.350 -0.331 1.00 0.00 H new ATOM 109 N SER A 9 -5.407 7.211 -4.596 1.00 0.00 N ATOM 110 CA SER A 9 -5.923 6.314 -5.623 1.00 0.00 C ATOM 111 C SER A 9 -4.872 5.268 -5.987 1.00 0.00 C ATOM 112 O SER A 9 -5.200 4.126 -6.320 1.00 0.00 O ATOM 113 CB SER A 9 -6.334 7.122 -6.860 1.00 0.00 C ATOM 114 OG SER A 9 -6.696 6.284 -7.945 1.00 0.00 O ATOM 0 H SER A 9 -5.188 8.148 -4.934 1.00 0.00 H new ATOM 0 HA SER A 9 -6.801 5.796 -5.237 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.173 7.771 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.510 7.769 -7.161 1.00 0.00 H new ATOM 0 HG SER A 9 -6.953 6.836 -8.713 1.00 0.00 H new ATOM 120 N GLU A 10 -3.606 5.662 -5.909 1.00 0.00 N ATOM 121 CA GLU A 10 -2.500 4.749 -6.146 1.00 0.00 C ATOM 122 C GLU A 10 -2.556 3.610 -5.150 1.00 0.00 C ATOM 123 O GLU A 10 -2.404 2.446 -5.512 1.00 0.00 O ATOM 124 CB GLU A 10 -1.174 5.488 -6.017 1.00 0.00 C ATOM 125 CG GLU A 10 -1.076 6.691 -6.928 1.00 0.00 C ATOM 126 CD GLU A 10 -1.350 6.324 -8.374 1.00 0.00 C ATOM 127 OE1 GLU A 10 -0.658 5.426 -8.903 1.00 0.00 O ATOM 128 OE2 GLU A 10 -2.279 6.897 -8.979 1.00 0.00 O ATOM 0 H GLU A 10 -3.322 6.615 -5.682 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.581 4.347 -7.156 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.043 5.810 -4.984 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.358 4.801 -6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.787 7.451 -6.605 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.081 7.129 -6.846 1.00 0.00 H new ATOM 135 N ILE A 11 -2.788 3.972 -3.895 1.00 0.00 N ATOM 136 CA ILE A 11 -3.027 3.015 -2.833 1.00 0.00 C ATOM 137 C ILE A 11 -4.122 2.034 -3.225 1.00 0.00 C ATOM 138 O ILE A 11 -3.955 0.819 -3.117 1.00 0.00 O ATOM 139 CB ILE A 11 -3.457 3.756 -1.556 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.351 4.706 -1.118 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.808 2.772 -0.456 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.785 5.702 -0.074 1.00 0.00 C ATOM 0 H ILE A 11 -2.815 4.944 -3.588 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.103 2.464 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.352 4.341 -1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.517 4.123 -0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.981 5.245 -1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.109 3.318 0.438 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.629 2.135 -0.786 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.939 2.155 -0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.944 6.344 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.598 6.311 -0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.127 5.172 0.815 1.00 0.00 H new ATOM 154 N GLU A 12 -5.228 2.574 -3.711 1.00 0.00 N ATOM 155 CA GLU A 12 -6.369 1.764 -4.099 1.00 0.00 C ATOM 156 C GLU A 12 -6.010 0.812 -5.241 1.00 0.00 C ATOM 157 O GLU A 12 -6.645 -0.228 -5.416 1.00 0.00 O ATOM 158 CB GLU A 12 -7.548 2.650 -4.494 1.00 0.00 C ATOM 159 CG GLU A 12 -8.008 3.550 -3.366 1.00 0.00 C ATOM 160 CD GLU A 12 -8.570 2.782 -2.184 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.789 2.511 -2.170 1.00 0.00 O ATOM 162 OE2 GLU A 12 -7.796 2.466 -1.254 1.00 0.00 O ATOM 0 H GLU A 12 -5.359 3.576 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.659 1.162 -3.238 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.266 3.263 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.379 2.021 -4.813 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.169 4.159 -3.030 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.769 4.234 -3.742 1.00 0.00 H new ATOM 169 N ASN A 13 -4.994 1.172 -6.017 1.00 0.00 N ATOM 170 CA ASN A 13 -4.567 0.351 -7.147 1.00 0.00 C ATOM 171 C ASN A 13 -3.967 -0.973 -6.677 1.00 0.00 C ATOM 172 O ASN A 13 -4.368 -2.038 -7.148 1.00 0.00 O ATOM 173 CB ASN A 13 -3.555 1.090 -8.015 1.00 0.00 C ATOM 174 CG ASN A 13 -3.196 0.305 -9.265 1.00 0.00 C ATOM 175 OD1 ASN A 13 -4.033 -0.385 -9.841 1.00 0.00 O ATOM 176 ND2 ASN A 13 -1.945 0.390 -9.680 1.00 0.00 N ATOM 0 H ASN A 13 -4.451 2.025 -5.886 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.456 0.141 -7.742 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.962 2.060 -8.301 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.652 1.282 -7.435 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.645 -0.128 -10.506 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.279 0.974 -9.175 1.00 0.00 H new ATOM 183 N LEU A 14 -3.019 -0.926 -5.738 1.00 0.00 N ATOM 184 CA LEU A 14 -2.445 -2.170 -5.234 1.00 0.00 C ATOM 185 C LEU A 14 -3.412 -2.821 -4.253 1.00 0.00 C ATOM 186 O LEU A 14 -3.369 -4.030 -4.026 1.00 0.00 O ATOM 187 CB LEU A 14 -1.004 -2.046 -4.659 1.00 0.00 C ATOM 188 CG LEU A 14 -0.706 -1.010 -3.570 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.895 0.396 -4.088 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.538 -1.263 -2.333 1.00 0.00 C ATOM 0 H LEU A 14 -2.645 -0.072 -5.325 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.313 -2.822 -6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.727 -3.023 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.337 -1.840 -5.496 1.00 0.00 H new ATOM 0 HG LEU A 14 0.341 -1.115 -3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.676 1.109 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.220 0.569 -4.926 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.925 0.526 -4.419 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.305 -0.512 -1.578 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.596 -1.205 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.314 -2.255 -1.940 1.00 0.00 H new ATOM 202 N MET A 15 -4.283 -1.999 -3.675 1.00 0.00 N ATOM 203 CA MET A 15 -5.403 -2.481 -2.879 1.00 0.00 C ATOM 204 C MET A 15 -6.271 -3.431 -3.694 1.00 0.00 C ATOM 205 O MET A 15 -6.760 -4.436 -3.185 1.00 0.00 O ATOM 206 CB MET A 15 -6.250 -1.302 -2.415 1.00 0.00 C ATOM 207 CG MET A 15 -5.941 -0.834 -1.007 1.00 0.00 C ATOM 208 SD MET A 15 -6.238 -2.120 0.221 1.00 0.00 S ATOM 209 CE MET A 15 -7.961 -2.505 -0.083 1.00 0.00 C ATOM 0 H MET A 15 -4.231 -0.983 -3.746 1.00 0.00 H new ATOM 0 HA MET A 15 -5.007 -3.015 -2.015 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.103 -0.470 -3.103 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.302 -1.580 -2.471 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.900 -0.516 -0.952 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.553 0.037 -0.773 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.383 -2.999 0.792 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.510 -1.584 -0.280 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.039 -3.166 -0.946 1.00 0.00 H new ATOM 219 N SER A 16 -6.439 -3.109 -4.973 1.00 0.00 N ATOM 220 CA SER A 16 -7.246 -3.920 -5.878 1.00 0.00 C ATOM 221 C SER A 16 -6.557 -5.258 -6.161 1.00 0.00 C ATOM 222 O SER A 16 -7.145 -6.162 -6.751 1.00 0.00 O ATOM 223 CB SER A 16 -7.493 -3.156 -7.186 1.00 0.00 C ATOM 224 OG SER A 16 -8.496 -3.776 -7.973 1.00 0.00 O ATOM 0 H SER A 16 -6.023 -2.286 -5.408 1.00 0.00 H new ATOM 0 HA SER A 16 -8.206 -4.125 -5.403 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.789 -2.132 -6.959 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.566 -3.100 -7.756 1.00 0.00 H new ATOM 0 HG SER A 16 -8.454 -4.747 -7.850 1.00 0.00 H new ATOM 230 N GLN A 17 -5.304 -5.376 -5.736 1.00 0.00 N ATOM 231 CA GLN A 17 -4.575 -6.628 -5.846 1.00 0.00 C ATOM 232 C GLN A 17 -4.812 -7.477 -4.601 1.00 0.00 C ATOM 233 O GLN A 17 -4.538 -8.675 -4.593 1.00 0.00 O ATOM 234 CB GLN A 17 -3.078 -6.361 -6.033 1.00 0.00 C ATOM 235 CG GLN A 17 -2.760 -5.597 -7.312 1.00 0.00 C ATOM 236 CD GLN A 17 -1.319 -5.149 -7.399 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.719 -4.876 -6.261 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.750 -5.039 -8.484 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.773 -4.616 -5.311 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.938 -7.171 -6.719 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.707 -5.796 -5.178 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.544 -7.311 -6.043 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.989 -6.228 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.409 -4.724 -7.376 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.248 -5.260 -9.346 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.220 -4.727 -8.522 1.00 0.00 H new ATOM 247 N GLY A 18 -5.323 -6.840 -3.552 1.00 0.00 N ATOM 248 CA GLY A 18 -5.642 -7.549 -2.330 1.00 0.00 C ATOM 249 C GLY A 18 -4.786 -7.108 -1.162 1.00 0.00 C ATOM 250 O GLY A 18 -5.039 -7.499 -0.023 1.00 0.00 O ATOM 0 H GLY A 18 -5.522 -5.840 -3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.693 -7.391 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.509 -8.619 -2.490 1.00 0.00 H new ATOM 254 N TYR A 19 -3.780 -6.281 -1.443 1.00 0.00 N ATOM 255 CA TYR A 19 -2.807 -5.865 -0.433 1.00 0.00 C ATOM 256 C TYR A 19 -3.464 -5.219 0.783 1.00 0.00 C ATOM 257 O TYR A 19 -4.567 -4.680 0.703 1.00 0.00 O ATOM 258 CB TYR A 19 -1.793 -4.897 -1.039 1.00 0.00 C ATOM 259 CG TYR A 19 -0.649 -5.585 -1.747 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.335 -6.252 -1.026 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.545 -5.561 -3.128 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.388 -6.876 -1.665 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.506 -6.184 -3.775 1.00 0.00 C ATOM 264 CZ TYR A 19 1.468 -6.837 -3.039 1.00 0.00 C ATOM 265 OH TYR A 19 2.512 -7.455 -3.682 1.00 0.00 O ATOM 0 H TYR A 19 -3.617 -5.883 -2.368 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.302 -6.769 -0.093 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.305 -4.242 -1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.391 -4.263 -0.249 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.275 -6.283 0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.297 -5.047 -3.709 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.144 -7.391 -1.091 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.572 -6.158 -4.853 1.00 0.00 H new ATOM 0 HH TYR A 19 2.557 -7.141 -4.609 1.00 0.00 H new ATOM 275 N SER A 20 -2.753 -5.261 1.900 1.00 0.00 N ATOM 276 CA SER A 20 -3.298 -4.813 3.181 1.00 0.00 C ATOM 277 C SER A 20 -2.841 -3.394 3.521 1.00 0.00 C ATOM 278 O SER A 20 -1.666 -3.050 3.372 1.00 0.00 O ATOM 279 CB SER A 20 -2.852 -5.767 4.285 1.00 0.00 C ATOM 280 OG SER A 20 -3.211 -7.103 3.979 1.00 0.00 O ATOM 0 H SER A 20 -1.793 -5.602 1.949 1.00 0.00 H new ATOM 0 HA SER A 20 -4.385 -4.809 3.102 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.772 -5.698 4.416 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.307 -5.472 5.231 1.00 0.00 H new ATOM 0 HG SER A 20 -2.913 -7.695 4.701 1.00 0.00 H new ATOM 286 N TYR A 21 -3.790 -2.594 4.019 1.00 0.00 N ATOM 287 CA TYR A 21 -3.557 -1.181 4.348 1.00 0.00 C ATOM 288 C TYR A 21 -2.462 -1.004 5.393 1.00 0.00 C ATOM 289 O TYR A 21 -1.750 -0.002 5.382 1.00 0.00 O ATOM 290 CB TYR A 21 -4.836 -0.523 4.874 1.00 0.00 C ATOM 291 CG TYR A 21 -5.810 -0.080 3.808 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.536 1.023 3.005 1.00 0.00 C ATOM 293 CD2 TYR A 21 -7.017 -0.740 3.626 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.439 1.450 2.049 1.00 0.00 C ATOM 295 CE2 TYR A 21 -7.918 -0.320 2.672 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.628 0.774 1.886 1.00 0.00 C ATOM 297 OH TYR A 21 -8.537 1.192 0.939 1.00 0.00 O ATOM 0 H TYR A 21 -4.743 -2.907 4.206 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.240 -0.702 3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.341 -1.225 5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.560 0.343 5.476 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.604 1.554 3.130 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.254 -1.596 4.241 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.213 2.308 1.434 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.851 -0.848 2.540 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.070 1.682 0.231 1.00 0.00 H new ATOM 307 N GLN A 22 -2.356 -1.961 6.310 1.00 0.00 N ATOM 308 CA GLN A 22 -1.335 -1.920 7.353 1.00 0.00 C ATOM 309 C GLN A 22 0.060 -1.785 6.751 1.00 0.00 C ATOM 310 O GLN A 22 0.829 -0.901 7.131 1.00 0.00 O ATOM 311 CB GLN A 22 -1.425 -3.165 8.243 1.00 0.00 C ATOM 312 CG GLN A 22 -1.522 -4.473 7.471 1.00 0.00 C ATOM 313 CD GLN A 22 -1.610 -5.690 8.373 1.00 0.00 C ATOM 314 OE1 GLN A 22 -0.975 -5.621 9.533 1.00 0.00 O flip ATOM 315 NE2 GLN A 22 -2.244 -6.692 8.027 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.967 -2.777 6.352 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.518 -1.041 7.971 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.548 -3.201 8.889 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.296 -3.073 8.892 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.399 -4.443 6.825 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.652 -4.571 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.721 -6.708 7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.291 -7.504 8.643 1.00 0.00 H new ATOM 324 N ASP A 23 0.375 -2.645 5.795 1.00 0.00 N ATOM 325 CA ASP A 23 1.665 -2.600 5.131 1.00 0.00 C ATOM 326 C ASP A 23 1.678 -1.510 4.072 1.00 0.00 C ATOM 327 O ASP A 23 2.730 -0.972 3.750 1.00 0.00 O ATOM 328 CB ASP A 23 2.012 -3.948 4.503 1.00 0.00 C ATOM 329 CG ASP A 23 2.322 -5.010 5.534 1.00 0.00 C ATOM 330 OD1 ASP A 23 3.503 -5.137 5.934 1.00 0.00 O ATOM 331 OD2 ASP A 23 1.392 -5.725 5.952 1.00 0.00 O ATOM 0 H ASP A 23 -0.246 -3.382 5.463 1.00 0.00 H new ATOM 0 HA ASP A 23 2.420 -2.373 5.883 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.179 -4.281 3.884 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.871 -3.826 3.843 1.00 0.00 H new ATOM 336 N ILE A 24 0.511 -1.191 3.524 1.00 0.00 N ATOM 337 CA ILE A 24 0.387 -0.084 2.573 1.00 0.00 C ATOM 338 C ILE A 24 0.900 1.209 3.192 1.00 0.00 C ATOM 339 O ILE A 24 1.700 1.923 2.586 1.00 0.00 O ATOM 340 CB ILE A 24 -1.078 0.106 2.122 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.465 -0.961 1.099 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.311 1.504 1.559 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.945 -0.996 0.793 1.00 0.00 C ATOM 0 H ILE A 24 -0.363 -1.680 3.719 1.00 0.00 H new ATOM 0 HA ILE A 24 0.990 -0.332 1.699 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.715 -0.006 2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.915 -0.783 0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.156 -1.938 1.471 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.352 1.603 1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.086 2.247 2.325 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.661 1.662 0.698 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.147 -1.777 0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.501 -1.205 1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.256 -0.032 0.391 1.00 0.00 H new ATOM 355 N GLN A 25 0.441 1.501 4.401 1.00 0.00 N ATOM 356 CA GLN A 25 0.907 2.667 5.124 1.00 0.00 C ATOM 357 C GLN A 25 2.404 2.545 5.385 1.00 0.00 C ATOM 358 O GLN A 25 3.145 3.521 5.302 1.00 0.00 O ATOM 359 CB GLN A 25 0.135 2.816 6.437 1.00 0.00 C ATOM 360 CG GLN A 25 0.546 4.030 7.254 1.00 0.00 C ATOM 361 CD GLN A 25 1.243 3.661 8.553 1.00 0.00 C ATOM 362 OE1 GLN A 25 1.921 2.521 8.562 1.00 0.00 O flip ATOM 363 NE2 GLN A 25 1.163 4.388 9.541 1.00 0.00 N flip ATOM 0 H GLN A 25 -0.254 0.944 4.898 1.00 0.00 H new ATOM 0 HA GLN A 25 0.730 3.559 4.523 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.930 2.882 6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.281 1.918 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.209 4.656 6.657 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.338 4.626 7.479 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.631 5.257 9.493 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.628 4.122 10.409 1.00 0.00 H new ATOM 372 N LYS A 26 2.831 1.325 5.681 1.00 0.00 N ATOM 373 CA LYS A 26 4.240 1.020 5.894 1.00 0.00 C ATOM 374 C LYS A 26 5.047 1.402 4.658 1.00 0.00 C ATOM 375 O LYS A 26 6.096 2.031 4.751 1.00 0.00 O ATOM 376 CB LYS A 26 4.403 -0.469 6.167 1.00 0.00 C ATOM 377 CG LYS A 26 5.632 -0.801 6.980 1.00 0.00 C ATOM 378 CD LYS A 26 5.725 -2.287 7.245 1.00 0.00 C ATOM 379 CE LYS A 26 4.540 -2.791 8.055 1.00 0.00 C ATOM 380 NZ LYS A 26 4.545 -4.271 8.184 1.00 0.00 N ATOM 0 H LYS A 26 2.212 0.520 5.780 1.00 0.00 H new ATOM 0 HA LYS A 26 4.604 1.590 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.520 -0.833 6.693 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.451 -1.002 5.217 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.524 -0.467 6.450 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.603 -0.261 7.926 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.772 -2.823 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.650 -2.504 7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.561 -2.340 9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.613 -2.471 7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.838 -4.560 8.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.313 -4.700 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.487 -4.590 8.487 1.00 0.00 H new ATOM 394 N ALA A 27 4.535 1.022 3.500 1.00 0.00 N ATOM 395 CA ALA A 27 5.159 1.353 2.229 1.00 0.00 C ATOM 396 C ALA A 27 5.271 2.859 2.052 1.00 0.00 C ATOM 397 O ALA A 27 6.286 3.363 1.593 1.00 0.00 O ATOM 398 CB ALA A 27 4.362 0.753 1.087 1.00 0.00 C ATOM 0 H ALA A 27 3.677 0.477 3.413 1.00 0.00 H new ATOM 0 HA ALA A 27 6.165 0.934 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.837 1.006 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.328 -0.331 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.348 1.152 1.102 1.00 0.00 H new ATOM 404 N LEU A 28 4.227 3.573 2.440 1.00 0.00 N ATOM 405 CA LEU A 28 4.188 5.019 2.289 1.00 0.00 C ATOM 406 C LEU A 28 5.248 5.703 3.147 1.00 0.00 C ATOM 407 O LEU A 28 5.856 6.677 2.718 1.00 0.00 O ATOM 408 CB LEU A 28 2.810 5.546 2.663 1.00 0.00 C ATOM 409 CG LEU A 28 1.672 5.087 1.752 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.342 5.242 2.462 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.679 5.877 0.452 1.00 0.00 C ATOM 0 H LEU A 28 3.391 3.172 2.864 1.00 0.00 H new ATOM 0 HA LEU A 28 4.399 5.248 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.585 5.237 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.841 6.636 2.659 1.00 0.00 H new ATOM 0 HG LEU A 28 1.819 4.034 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.462 4.912 1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.341 4.637 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.190 6.289 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.862 5.537 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.552 6.937 0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.628 5.723 -0.062 1.00 0.00 H new ATOM 423 N VAL A 29 5.471 5.193 4.353 1.00 0.00 N ATOM 424 CA VAL A 29 6.418 5.822 5.270 1.00 0.00 C ATOM 425 C VAL A 29 7.852 5.726 4.747 1.00 0.00 C ATOM 426 O VAL A 29 8.663 6.627 4.971 1.00 0.00 O ATOM 427 CB VAL A 29 6.340 5.243 6.706 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.898 5.162 7.177 1.00 0.00 C ATOM 429 CG2 VAL A 29 7.011 3.879 6.810 1.00 0.00 C ATOM 0 H VAL A 29 5.016 4.356 4.717 1.00 0.00 H new ATOM 0 HA VAL A 29 6.129 6.872 5.323 1.00 0.00 H new ATOM 0 HB VAL A 29 6.885 5.926 7.357 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.868 4.753 8.187 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.458 6.159 7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.332 4.515 6.506 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.932 3.512 7.833 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.519 3.179 6.134 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.062 3.969 6.537 1.00 0.00 H new ATOM 439 N ILE A 30 8.160 4.648 4.034 1.00 0.00 N ATOM 440 CA ILE A 30 9.479 4.481 3.455 1.00 0.00 C ATOM 441 C ILE A 30 9.515 5.164 2.099 1.00 0.00 C ATOM 442 O ILE A 30 10.538 5.715 1.686 1.00 0.00 O ATOM 443 CB ILE A 30 9.880 2.972 3.372 1.00 0.00 C ATOM 444 CG1 ILE A 30 11.023 2.720 2.375 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.677 2.103 3.044 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.573 2.566 0.938 1.00 0.00 C ATOM 0 H ILE A 30 7.514 3.882 3.846 1.00 0.00 H new ATOM 0 HA ILE A 30 10.221 4.953 4.099 1.00 0.00 H new ATOM 0 HB ILE A 30 10.250 2.693 4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.731 3.547 2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.559 1.819 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.986 1.059 2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.921 2.220 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.260 2.406 2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.441 2.391 0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.889 1.721 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.064 3.475 0.617 1.00 0.00 H new ATOM 458 N ALA A 31 8.373 5.166 1.432 1.00 0.00 N ATOM 459 CA ALA A 31 8.264 5.728 0.102 1.00 0.00 C ATOM 460 C ALA A 31 7.959 7.210 0.130 1.00 0.00 C ATOM 461 O ALA A 31 7.683 7.780 -0.910 1.00 0.00 O ATOM 462 CB ALA A 31 7.179 5.021 -0.690 1.00 0.00 C ATOM 0 H ALA A 31 7.502 4.780 1.797 1.00 0.00 H new ATOM 0 HA ALA A 31 9.233 5.584 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.113 5.458 -1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.421 3.962 -0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.223 5.135 -0.179 1.00 0.00 H new ATOM 468 N GLN A 32 8.016 7.835 1.316 1.00 0.00 N ATOM 469 CA GLN A 32 7.625 9.248 1.485 1.00 0.00 C ATOM 470 C GLN A 32 6.332 9.538 0.714 1.00 0.00 C ATOM 471 O GLN A 32 6.246 10.501 -0.046 1.00 0.00 O ATOM 472 CB GLN A 32 8.758 10.231 1.085 1.00 0.00 C ATOM 473 CG GLN A 32 9.422 9.956 -0.261 1.00 0.00 C ATOM 474 CD GLN A 32 10.567 8.963 -0.161 1.00 0.00 C ATOM 475 OE1 GLN A 32 11.311 8.958 0.818 1.00 0.00 O ATOM 476 NE2 GLN A 32 10.679 8.076 -1.141 1.00 0.00 N ATOM 0 H GLN A 32 8.330 7.385 2.176 1.00 0.00 H new ATOM 0 HA GLN A 32 7.441 9.412 2.547 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.350 11.241 1.069 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.524 10.209 1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.676 9.574 -0.958 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.795 10.893 -0.675 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.043 8.113 -1.937 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.402 7.357 -1.098 1.00 0.00 H new ATOM 485 N ASN A 33 5.340 8.665 0.939 1.00 0.00 N ATOM 486 CA ASN A 33 4.051 8.656 0.228 1.00 0.00 C ATOM 487 C ASN A 33 4.212 8.801 -1.293 1.00 0.00 C ATOM 488 O ASN A 33 3.432 9.488 -1.955 1.00 0.00 O ATOM 489 CB ASN A 33 3.055 9.698 0.786 1.00 0.00 C ATOM 490 CG ASN A 33 3.467 11.152 0.602 1.00 0.00 C ATOM 491 OD1 ASN A 33 4.155 11.730 1.444 1.00 0.00 O ATOM 492 ND2 ASN A 33 3.025 11.763 -0.489 1.00 0.00 N ATOM 0 H ASN A 33 5.412 7.926 1.638 1.00 0.00 H new ATOM 0 HA ASN A 33 3.624 7.671 0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.089 9.547 0.305 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.914 9.509 1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.253 12.744 -0.652 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.457 11.252 -1.165 1.00 0.00 H new ATOM 499 N ASN A 34 5.225 8.143 -1.844 1.00 0.00 N ATOM 500 CA ASN A 34 5.434 8.114 -3.292 1.00 0.00 C ATOM 501 C ASN A 34 4.396 7.250 -3.975 1.00 0.00 C ATOM 502 O ASN A 34 3.833 6.344 -3.362 1.00 0.00 O ATOM 503 CB ASN A 34 6.821 7.598 -3.667 1.00 0.00 C ATOM 504 CG ASN A 34 7.859 8.703 -3.727 1.00 0.00 C ATOM 505 OD1 ASN A 34 9.113 8.331 -3.590 1.00 0.00 O flip ATOM 506 ND2 ASN A 34 7.534 9.872 -3.937 1.00 0.00 N flip ATOM 0 H ASN A 34 5.919 7.620 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 34 5.341 9.146 -3.632 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.135 6.849 -2.940 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.770 7.100 -4.635 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.549 10.117 -4.037 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.250 10.595 -4.011 1.00 0.00 H new ATOM 513 N ILE A 35 4.165 7.512 -5.246 1.00 0.00 N ATOM 514 CA ILE A 35 3.200 6.761 -6.021 1.00 0.00 C ATOM 515 C ILE A 35 3.665 5.316 -6.224 1.00 0.00 C ATOM 516 O ILE A 35 3.103 4.373 -5.650 1.00 0.00 O ATOM 517 CB ILE A 35 2.951 7.463 -7.382 1.00 0.00 C ATOM 518 CG1 ILE A 35 2.278 6.532 -8.387 1.00 0.00 C ATOM 519 CG2 ILE A 35 4.245 8.029 -7.950 1.00 0.00 C ATOM 520 CD1 ILE A 35 1.959 7.226 -9.680 1.00 0.00 C ATOM 0 H ILE A 35 4.639 8.249 -5.768 1.00 0.00 H new ATOM 0 HA ILE A 35 2.260 6.729 -5.470 1.00 0.00 H new ATOM 0 HB ILE A 35 2.268 8.292 -7.197 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.930 5.681 -8.585 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.360 6.135 -7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.042 8.515 -8.904 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.661 8.757 -7.253 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.961 7.221 -8.100 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.482 6.523 -10.362 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.284 8.060 -9.488 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.879 7.599 -10.129 1.00 0.00 H new ATOM 532 N GLU A 36 4.718 5.158 -7.004 1.00 0.00 N ATOM 533 CA GLU A 36 5.203 3.847 -7.381 1.00 0.00 C ATOM 534 C GLU A 36 5.958 3.176 -6.243 1.00 0.00 C ATOM 535 O GLU A 36 5.848 1.971 -6.057 1.00 0.00 O ATOM 536 CB GLU A 36 6.102 3.951 -8.609 1.00 0.00 C ATOM 537 CG GLU A 36 5.377 4.379 -9.870 1.00 0.00 C ATOM 538 CD GLU A 36 6.244 4.245 -11.105 1.00 0.00 C ATOM 539 OE1 GLU A 36 6.368 3.115 -11.626 1.00 0.00 O ATOM 540 OE2 GLU A 36 6.808 5.260 -11.560 1.00 0.00 O ATOM 0 H GLU A 36 5.258 5.932 -7.392 1.00 0.00 H new ATOM 0 HA GLU A 36 4.335 3.231 -7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.901 4.663 -8.402 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.574 2.984 -8.784 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.478 3.775 -9.993 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.053 5.415 -9.767 1.00 0.00 H new ATOM 547 N MET A 37 6.721 3.942 -5.474 1.00 0.00 N ATOM 548 CA MET A 37 7.564 3.341 -4.446 1.00 0.00 C ATOM 549 C MET A 37 6.719 2.618 -3.402 1.00 0.00 C ATOM 550 O MET A 37 7.078 1.541 -2.946 1.00 0.00 O ATOM 551 CB MET A 37 8.497 4.376 -3.787 1.00 0.00 C ATOM 552 CG MET A 37 9.575 3.736 -2.925 1.00 0.00 C ATOM 553 SD MET A 37 10.672 2.664 -3.871 1.00 0.00 S ATOM 554 CE MET A 37 11.867 2.218 -2.614 1.00 0.00 C ATOM 0 H MET A 37 6.775 4.959 -5.538 1.00 0.00 H new ATOM 0 HA MET A 37 8.200 2.605 -4.938 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.969 4.978 -4.563 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.904 5.054 -3.174 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.163 4.518 -2.444 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.104 3.157 -2.130 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.857 2.561 -2.915 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.593 2.687 -1.669 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.879 1.135 -2.492 1.00 0.00 H new ATOM 564 N ALA A 38 5.580 3.192 -3.057 1.00 0.00 N ATOM 565 CA ALA A 38 4.681 2.578 -2.088 1.00 0.00 C ATOM 566 C ALA A 38 4.059 1.288 -2.616 1.00 0.00 C ATOM 567 O ALA A 38 4.141 0.242 -1.973 1.00 0.00 O ATOM 568 CB ALA A 38 3.602 3.562 -1.712 1.00 0.00 C ATOM 0 H ALA A 38 5.253 4.083 -3.432 1.00 0.00 H new ATOM 0 HA ALA A 38 5.266 2.314 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.929 3.104 -0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.057 4.451 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.040 3.843 -2.602 1.00 0.00 H new ATOM 574 N LYS A 39 3.455 1.364 -3.801 1.00 0.00 N ATOM 575 CA LYS A 39 2.836 0.186 -4.420 1.00 0.00 C ATOM 576 C LYS A 39 3.880 -0.904 -4.672 1.00 0.00 C ATOM 577 O LYS A 39 3.586 -2.098 -4.603 1.00 0.00 O ATOM 578 CB LYS A 39 2.141 0.567 -5.731 1.00 0.00 C ATOM 579 CG LYS A 39 3.060 1.264 -6.707 1.00 0.00 C ATOM 580 CD LYS A 39 2.376 1.660 -8.007 1.00 0.00 C ATOM 581 CE LYS A 39 1.387 2.792 -7.797 1.00 0.00 C ATOM 582 NZ LYS A 39 0.814 3.276 -9.081 1.00 0.00 N ATOM 0 H LYS A 39 3.380 2.220 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 39 2.087 -0.204 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.740 -0.333 -6.198 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.294 1.217 -5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.469 2.157 -6.234 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.901 0.609 -6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.127 1.963 -8.736 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.858 0.796 -8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.582 2.454 -7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.884 3.618 -7.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.293 4.161 -8.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.582 3.448 -9.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.166 2.559 -9.464 1.00 0.00 H new ATOM 596 N ASN A 40 5.103 -0.474 -4.943 1.00 0.00 N ATOM 597 CA ASN A 40 6.200 -1.391 -5.236 1.00 0.00 C ATOM 598 C ASN A 40 6.814 -1.957 -3.967 1.00 0.00 C ATOM 599 O ASN A 40 7.342 -3.067 -3.976 1.00 0.00 O ATOM 600 CB ASN A 40 7.265 -0.693 -6.079 1.00 0.00 C ATOM 601 CG ASN A 40 6.884 -0.621 -7.544 1.00 0.00 C ATOM 602 OD1 ASN A 40 6.189 -1.500 -8.059 1.00 0.00 O ATOM 603 ND2 ASN A 40 7.331 0.420 -8.226 1.00 0.00 N ATOM 0 H ASN A 40 5.364 0.512 -4.967 1.00 0.00 H new ATOM 0 HA ASN A 40 5.790 -2.226 -5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.424 0.316 -5.697 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.211 -1.225 -5.978 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.103 0.517 -9.215 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.903 1.126 -7.763 1.00 0.00 H new ATOM 610 N ILE A 41 6.756 -1.203 -2.879 1.00 0.00 N ATOM 611 CA ILE A 41 7.265 -1.691 -1.611 1.00 0.00 C ATOM 612 C ILE A 41 6.429 -2.841 -1.090 1.00 0.00 C ATOM 613 O ILE A 41 6.978 -3.787 -0.561 1.00 0.00 O ATOM 614 CB ILE A 41 7.397 -0.577 -0.550 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.667 0.218 -0.829 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.424 -1.140 0.867 1.00 0.00 C ATOM 617 CD1 ILE A 41 9.934 -0.618 -0.740 1.00 0.00 C ATOM 0 H ILE A 41 6.366 -0.261 -2.850 1.00 0.00 H new ATOM 0 HA ILE A 41 8.273 -2.059 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 41 6.524 0.072 -0.617 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.600 0.658 -1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.734 1.043 -0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.518 -0.322 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.500 -1.686 1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.273 -1.815 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 41 10.800 0.010 -0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.024 -1.037 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 41 9.888 -1.427 -1.469 1.00 0.00 H new ATOM 629 N LEU A 42 5.112 -2.784 -1.245 1.00 0.00 N ATOM 630 CA LEU A 42 4.289 -3.930 -0.859 1.00 0.00 C ATOM 631 C LEU A 42 4.692 -5.137 -1.685 1.00 0.00 C ATOM 632 O LEU A 42 4.915 -6.217 -1.151 1.00 0.00 O ATOM 633 CB LEU A 42 2.784 -3.680 -1.040 1.00 0.00 C ATOM 634 CG LEU A 42 2.142 -2.635 -0.122 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.825 -3.148 0.400 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.056 -2.275 1.032 1.00 0.00 C ATOM 0 H LEU A 42 4.601 -1.986 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 42 4.463 -4.103 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.612 -3.377 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.263 -4.626 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 42 1.972 -1.731 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.375 -2.399 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.156 -3.350 -0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.990 -4.067 0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.569 -1.531 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.268 -3.168 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.989 -1.867 0.644 1.00 0.00 H new ATOM 648 N ARG A 43 4.805 -4.916 -2.986 1.00 0.00 N ATOM 649 CA ARG A 43 5.298 -5.918 -3.928 1.00 0.00 C ATOM 650 C ARG A 43 6.576 -6.587 -3.418 1.00 0.00 C ATOM 651 O ARG A 43 6.744 -7.805 -3.506 1.00 0.00 O ATOM 652 CB ARG A 43 5.565 -5.227 -5.256 1.00 0.00 C ATOM 653 CG ARG A 43 6.359 -6.054 -6.238 1.00 0.00 C ATOM 654 CD ARG A 43 6.556 -5.294 -7.521 1.00 0.00 C ATOM 655 NE ARG A 43 7.510 -4.189 -7.378 1.00 0.00 N ATOM 656 CZ ARG A 43 8.835 -4.325 -7.484 1.00 0.00 C ATOM 657 NH1 ARG A 43 9.368 -5.512 -7.748 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.633 -3.271 -7.341 1.00 0.00 N ATOM 0 H ARG A 43 4.556 -4.029 -3.425 1.00 0.00 H new ATOM 0 HA ARG A 43 4.548 -6.701 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.611 -4.960 -5.711 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.100 -4.296 -5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.327 -6.312 -5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.839 -6.991 -6.438 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.909 -5.977 -8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.597 -4.901 -7.857 1.00 0.00 H new ATOM 0 HE ARG A 43 7.139 -3.259 -7.186 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.765 -6.326 -7.871 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.380 -5.610 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.234 -2.352 -7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.644 -3.382 -7.423 1.00 0.00 H new ATOM 672 N GLU A 44 7.475 -5.767 -2.905 1.00 0.00 N ATOM 673 CA GLU A 44 8.740 -6.236 -2.344 1.00 0.00 C ATOM 674 C GLU A 44 8.576 -6.832 -0.940 1.00 0.00 C ATOM 675 O GLU A 44 9.094 -7.909 -0.646 1.00 0.00 O ATOM 676 CB GLU A 44 9.734 -5.073 -2.288 1.00 0.00 C ATOM 677 CG GLU A 44 10.244 -4.643 -3.649 1.00 0.00 C ATOM 678 CD GLU A 44 11.388 -3.661 -3.549 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.529 -4.096 -3.280 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.161 -2.451 -3.725 1.00 0.00 O ATOM 0 H GLU A 44 7.354 -4.755 -2.863 1.00 0.00 H new ATOM 0 HA GLU A 44 9.110 -7.029 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.257 -4.222 -1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.582 -5.360 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.570 -5.521 -4.206 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.429 -4.191 -4.214 1.00 0.00 H new ATOM 687 N PHE A 45 7.842 -6.128 -0.094 1.00 0.00 N ATOM 688 CA PHE A 45 7.786 -6.402 1.340 1.00 0.00 C ATOM 689 C PHE A 45 6.805 -7.515 1.679 1.00 0.00 C ATOM 690 O PHE A 45 7.179 -8.576 2.180 1.00 0.00 O ATOM 691 CB PHE A 45 7.327 -5.135 2.068 1.00 0.00 C ATOM 692 CG PHE A 45 7.826 -5.005 3.480 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.041 -4.395 3.743 1.00 0.00 C ATOM 694 CD2 PHE A 45 7.073 -5.478 4.542 1.00 0.00 C ATOM 695 CE1 PHE A 45 9.497 -4.259 5.040 1.00 0.00 C ATOM 696 CE2 PHE A 45 7.526 -5.348 5.842 1.00 0.00 C ATOM 697 CZ PHE A 45 8.739 -4.737 6.090 1.00 0.00 C ATOM 0 H PHE A 45 7.261 -5.341 -0.383 1.00 0.00 H new ATOM 0 HA PHE A 45 8.783 -6.714 1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.657 -4.266 1.499 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.237 -5.113 2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.639 -4.021 2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.122 -5.953 4.353 1.00 0.00 H new ATOM 0 HE1 PHE A 45 10.445 -3.779 5.232 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.932 -5.724 6.662 1.00 0.00 H new ATOM 0 HZ PHE A 45 9.094 -4.633 7.105 1.00 0.00 H new ATOM 707 N VAL A 46 5.547 -7.240 1.403 1.00 0.00 N ATOM 708 CA VAL A 46 4.441 -8.008 1.923 1.00 0.00 C ATOM 709 C VAL A 46 3.773 -8.865 0.851 1.00 0.00 C ATOM 710 O VAL A 46 3.691 -8.484 -0.316 1.00 0.00 O ATOM 711 CB VAL A 46 3.424 -7.034 2.568 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.483 -5.683 1.879 1.00 0.00 C ATOM 713 CG2 VAL A 46 2.002 -7.567 2.514 1.00 0.00 C ATOM 0 H VAL A 46 5.263 -6.466 0.803 1.00 0.00 H new ATOM 0 HA VAL A 46 4.821 -8.703 2.672 1.00 0.00 H new ATOM 0 HB VAL A 46 3.702 -6.930 3.617 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.764 -5.007 2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.486 -5.268 1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.242 -5.802 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.326 -6.849 2.978 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.710 -7.720 1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.948 -8.515 3.050 1.00 0.00 H new ATOM 723 N SER A 47 3.302 -10.026 1.262 1.00 0.00 N ATOM 724 CA SER A 47 2.562 -10.905 0.386 1.00 0.00 C ATOM 725 C SER A 47 1.132 -11.018 0.881 1.00 0.00 C ATOM 726 O SER A 47 0.873 -10.976 2.086 1.00 0.00 O ATOM 727 CB SER A 47 3.225 -12.276 0.321 1.00 0.00 C ATOM 728 OG SER A 47 3.386 -12.829 1.617 1.00 0.00 O ATOM 0 H SER A 47 3.422 -10.383 2.210 1.00 0.00 H new ATOM 0 HA SER A 47 2.557 -10.491 -0.622 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.621 -12.946 -0.291 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.197 -12.190 -0.164 1.00 0.00 H new ATOM 0 HG SER A 47 3.812 -13.709 1.547 1.00 0.00 H new