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= 0.146 K(o=-0.79,f=-6.1) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -118:sc= -0.94! (180deg=-2.71) 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 15 MET CE :methyl 151:sc= -1.35 (180deg=-4.42!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.491 F(o=-2.8!,f=-0.49) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 155:sc= 1.26 USER MOD Single : A 21 TYR OH : rot 50:sc= 1.22 USER MOD Single : A 22 GLN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.17) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.293 F(o=-1.9!,f=-0.29) USER MOD Single : A 33 ASN : amide:sc= -0.083 K(o=-0.083,f=-2.1!) USER MOD Single : A 34 ASN : amide:sc= -0.353 K(o=-0.35,f=-1.6) USER MOD Single : A 37 MET CE :methyl -162:sc= -0.151 (180deg=-0.642) USER MOD Single : A 40 ASN : amide:sc= -0.0883 K(o=-0.088,f=-1.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00131 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.589 10.752 -4.679 1.00 0.00 N ATOM 80 CA LEU A 7 -2.551 10.040 -3.955 1.00 0.00 C ATOM 81 C LEU A 7 -3.177 8.826 -3.289 1.00 0.00 C ATOM 82 O LEU A 7 -2.629 7.727 -3.319 1.00 0.00 O ATOM 83 CB LEU A 7 -1.911 10.973 -2.920 1.00 0.00 C ATOM 84 CG LEU A 7 -0.546 10.538 -2.375 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.687 9.311 -1.498 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.430 10.273 -3.514 1.00 0.00 C ATOM 0 HA LEU A 7 -1.766 9.708 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.803 11.961 -3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.598 11.078 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.148 11.350 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.293 9.018 -1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.346 9.537 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.110 8.493 -2.082 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.392 9.966 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.038 9.481 -4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.559 11.182 -4.101 1.00 0.00 H new ATOM 98 N SER A 8 -4.347 9.039 -2.717 1.00 0.00 N ATOM 99 CA SER A 8 -5.122 7.972 -2.111 1.00 0.00 C ATOM 100 C SER A 8 -5.514 6.938 -3.172 1.00 0.00 C ATOM 101 O SER A 8 -5.661 5.749 -2.886 1.00 0.00 O ATOM 102 CB SER A 8 -6.355 8.588 -1.448 1.00 0.00 C ATOM 103 OG SER A 8 -7.139 7.612 -0.782 1.00 0.00 O ATOM 0 H SER A 8 -4.787 9.957 -2.659 1.00 0.00 H new ATOM 0 HA SER A 8 -4.532 7.454 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.041 9.350 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.962 9.088 -2.203 1.00 0.00 H new ATOM 0 HG SER A 8 -7.917 8.043 -0.370 1.00 0.00 H new ATOM 109 N SER A 9 -5.664 7.412 -4.400 1.00 0.00 N ATOM 110 CA SER A 9 -5.955 6.560 -5.539 1.00 0.00 C ATOM 111 C SER A 9 -4.779 5.647 -5.870 1.00 0.00 C ATOM 112 O SER A 9 -4.970 4.535 -6.369 1.00 0.00 O ATOM 113 CB SER A 9 -6.313 7.431 -6.745 1.00 0.00 C ATOM 114 OG SER A 9 -7.554 8.085 -6.545 1.00 0.00 O ATOM 0 H SER A 9 -5.587 8.402 -4.633 1.00 0.00 H new ATOM 0 HA SER A 9 -6.801 5.921 -5.286 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.530 8.171 -6.910 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.363 6.814 -7.642 1.00 0.00 H new ATOM 0 HG SER A 9 -7.762 8.638 -7.327 1.00 0.00 H new ATOM 120 N GLU A 10 -3.563 6.114 -5.605 1.00 0.00 N ATOM 121 CA GLU A 10 -2.373 5.304 -5.835 1.00 0.00 C ATOM 122 C GLU A 10 -2.428 4.064 -4.953 1.00 0.00 C ATOM 123 O GLU A 10 -2.185 2.941 -5.415 1.00 0.00 O ATOM 124 CB GLU A 10 -1.104 6.103 -5.545 1.00 0.00 C ATOM 125 CG GLU A 10 -1.114 7.507 -6.131 1.00 0.00 C ATOM 126 CD GLU A 10 -1.200 7.536 -7.646 1.00 0.00 C ATOM 127 OE1 GLU A 10 -2.146 6.948 -8.214 1.00 0.00 O ATOM 128 OE2 GLU A 10 -0.326 8.162 -8.275 1.00 0.00 O ATOM 0 H GLU A 10 -3.377 7.045 -5.232 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.349 5.005 -6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.968 6.171 -4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.246 5.560 -5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.959 8.058 -5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.210 8.028 -5.817 1.00 0.00 H new ATOM 135 N ILE A 11 -2.767 4.279 -3.681 1.00 0.00 N ATOM 136 CA ILE A 11 -3.017 3.186 -2.754 1.00 0.00 C ATOM 137 C ILE A 11 -4.064 2.238 -3.318 1.00 0.00 C ATOM 138 O ILE A 11 -3.837 1.031 -3.396 1.00 0.00 O ATOM 139 CB ILE A 11 -3.490 3.702 -1.373 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.327 4.319 -0.605 1.00 0.00 C ATOM 141 CG2 ILE A 11 -4.132 2.591 -0.564 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.024 5.746 -0.990 1.00 0.00 C ATOM 0 H ILE A 11 -2.874 5.207 -3.272 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.074 2.657 -2.621 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.242 4.472 -1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.549 4.281 0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.436 3.713 -0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.454 2.983 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.995 2.200 -1.103 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.409 1.791 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.184 6.112 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.769 5.791 -2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.899 6.368 -0.801 1.00 0.00 H new ATOM 154 N GLU A 12 -5.196 2.793 -3.734 1.00 0.00 N ATOM 155 CA GLU A 12 -6.285 1.987 -4.260 1.00 0.00 C ATOM 156 C GLU A 12 -5.847 1.172 -5.474 1.00 0.00 C ATOM 157 O GLU A 12 -6.399 0.105 -5.747 1.00 0.00 O ATOM 158 CB GLU A 12 -7.479 2.861 -4.609 1.00 0.00 C ATOM 159 CG GLU A 12 -8.153 3.427 -3.378 1.00 0.00 C ATOM 160 CD GLU A 12 -8.556 2.350 -2.390 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.392 1.492 -2.744 1.00 0.00 O ATOM 162 OE2 GLU A 12 -8.044 2.366 -1.254 1.00 0.00 O ATOM 0 H GLU A 12 -5.381 3.796 -3.716 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.580 1.286 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.153 3.679 -5.251 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.201 2.276 -5.180 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.478 4.130 -2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.037 3.990 -3.678 1.00 0.00 H new ATOM 169 N ASN A 13 -4.836 1.662 -6.183 1.00 0.00 N ATOM 170 CA ASN A 13 -4.328 0.978 -7.364 1.00 0.00 C ATOM 171 C ASN A 13 -3.759 -0.393 -7.012 1.00 0.00 C ATOM 172 O ASN A 13 -4.132 -1.394 -7.623 1.00 0.00 O ATOM 173 CB ASN A 13 -3.261 1.816 -8.059 1.00 0.00 C ATOM 174 CG ASN A 13 -2.750 1.165 -9.328 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.562 1.241 -9.637 1.00 0.00 O ATOM 176 ND2 ASN A 13 -3.641 0.539 -10.082 1.00 0.00 N ATOM 0 H ASN A 13 -4.352 2.532 -5.959 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.168 0.838 -8.044 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.672 2.797 -8.297 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.427 1.977 -7.376 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.351 0.098 -10.954 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.618 0.498 -9.790 1.00 0.00 H new ATOM 183 N LEU A 14 -2.873 -0.464 -6.015 1.00 0.00 N ATOM 184 CA LEU A 14 -2.347 -1.770 -5.617 1.00 0.00 C ATOM 185 C LEU A 14 -3.329 -2.473 -4.685 1.00 0.00 C ATOM 186 O LEU A 14 -3.331 -3.697 -4.576 1.00 0.00 O ATOM 187 CB LEU A 14 -0.904 -1.743 -5.030 1.00 0.00 C ATOM 188 CG LEU A 14 -0.588 -0.836 -3.829 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.768 0.622 -4.183 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.413 -1.218 -2.617 1.00 0.00 C ATOM 0 H LEU A 14 -2.517 0.333 -5.487 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.248 -2.347 -6.536 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.650 -2.763 -4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.229 -1.461 -5.838 1.00 0.00 H new ATOM 0 HG LEU A 14 0.460 -0.984 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.537 1.239 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.097 0.883 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.799 0.797 -4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.166 -0.558 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.473 -1.122 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.195 -2.249 -2.339 1.00 0.00 H new ATOM 202 N MET A 15 -4.163 -1.677 -4.022 1.00 0.00 N ATOM 203 CA MET A 15 -5.214 -2.183 -3.146 1.00 0.00 C ATOM 204 C MET A 15 -6.134 -3.138 -3.895 1.00 0.00 C ATOM 205 O MET A 15 -6.641 -4.097 -3.322 1.00 0.00 O ATOM 206 CB MET A 15 -6.026 -1.013 -2.602 1.00 0.00 C ATOM 207 CG MET A 15 -5.758 -0.671 -1.145 1.00 0.00 C ATOM 208 SD MET A 15 -6.939 -1.434 -0.010 1.00 0.00 S ATOM 209 CE MET A 15 -6.736 -3.176 -0.360 1.00 0.00 C ATOM 0 H MET A 15 -4.128 -0.659 -4.078 1.00 0.00 H new ATOM 0 HA MET A 15 -4.749 -2.727 -2.324 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.820 -0.133 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.086 -1.240 -2.718 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.750 -0.993 -0.882 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.790 0.411 -1.020 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.964 -3.756 0.534 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.413 -3.467 -1.164 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.707 -3.368 -0.664 1.00 0.00 H new ATOM 219 N SER A 16 -6.318 -2.880 -5.184 1.00 0.00 N ATOM 220 CA SER A 16 -7.190 -3.694 -6.019 1.00 0.00 C ATOM 221 C SER A 16 -6.720 -5.150 -6.039 1.00 0.00 C ATOM 222 O SER A 16 -7.504 -6.066 -6.293 1.00 0.00 O ATOM 223 CB SER A 16 -7.233 -3.127 -7.443 1.00 0.00 C ATOM 224 OG SER A 16 -8.242 -3.753 -8.218 1.00 0.00 O ATOM 0 H SER A 16 -5.871 -2.107 -5.676 1.00 0.00 H new ATOM 0 HA SER A 16 -8.195 -3.668 -5.597 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.416 -2.053 -7.403 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.264 -3.268 -7.922 1.00 0.00 H new ATOM 0 HG SER A 16 -8.246 -3.370 -9.120 1.00 0.00 H new ATOM 230 N GLN A 17 -5.441 -5.360 -5.740 1.00 0.00 N ATOM 231 CA GLN A 17 -4.865 -6.694 -5.742 1.00 0.00 C ATOM 232 C GLN A 17 -5.225 -7.453 -4.470 1.00 0.00 C ATOM 233 O GLN A 17 -5.182 -8.682 -4.439 1.00 0.00 O ATOM 234 CB GLN A 17 -3.349 -6.611 -5.888 1.00 0.00 C ATOM 235 CG GLN A 17 -2.905 -6.007 -7.209 1.00 0.00 C ATOM 236 CD GLN A 17 -1.412 -5.820 -7.293 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.952 -4.643 -6.922 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -0.680 -6.719 -7.702 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.785 -4.619 -5.493 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.279 -7.238 -6.591 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.944 -6.015 -5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.926 -7.611 -5.794 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.233 -6.650 -8.026 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.396 -5.043 -7.346 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.080 -7.616 -7.979 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.327 -6.568 -7.764 1.00 0.00 H new ATOM 247 N GLY A 18 -5.578 -6.723 -3.420 1.00 0.00 N ATOM 248 CA GLY A 18 -5.940 -7.364 -2.173 1.00 0.00 C ATOM 249 C GLY A 18 -4.972 -7.053 -1.053 1.00 0.00 C ATOM 250 O GLY A 18 -5.129 -7.555 0.060 1.00 0.00 O ATOM 0 H GLY A 18 -5.620 -5.704 -3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.941 -7.044 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.981 -8.443 -2.323 1.00 0.00 H new ATOM 254 N TYR A 19 -3.968 -6.228 -1.350 1.00 0.00 N ATOM 255 CA TYR A 19 -2.914 -5.902 -0.385 1.00 0.00 C ATOM 256 C TYR A 19 -3.474 -5.294 0.904 1.00 0.00 C ATOM 257 O TYR A 19 -4.631 -4.889 0.967 1.00 0.00 O ATOM 258 CB TYR A 19 -1.909 -4.936 -1.010 1.00 0.00 C ATOM 259 CG TYR A 19 -0.945 -5.601 -1.966 1.00 0.00 C ATOM 260 CD1 TYR A 19 -0.117 -6.634 -1.540 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.862 -5.201 -3.291 1.00 0.00 C ATOM 262 CE1 TYR A 19 0.763 -7.248 -2.412 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.013 -5.810 -4.167 1.00 0.00 C ATOM 264 CZ TYR A 19 0.824 -6.830 -3.724 1.00 0.00 C ATOM 265 OH TYR A 19 1.693 -7.438 -4.599 1.00 0.00 O ATOM 0 H TYR A 19 -3.861 -5.770 -2.255 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.419 -6.837 -0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.451 -4.153 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.343 -4.450 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.162 -6.962 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.493 -4.399 -3.644 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.399 -8.050 -2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.061 -5.487 -5.197 1.00 0.00 H new ATOM 0 HH TYR A 19 1.609 -7.024 -5.484 1.00 0.00 H new ATOM 275 N SER A 20 -2.631 -5.210 1.923 1.00 0.00 N ATOM 276 CA SER A 20 -3.063 -4.791 3.255 1.00 0.00 C ATOM 277 C SER A 20 -2.756 -3.328 3.528 1.00 0.00 C ATOM 278 O SER A 20 -1.642 -2.865 3.299 1.00 0.00 O ATOM 279 CB SER A 20 -2.367 -5.633 4.310 1.00 0.00 C ATOM 280 OG SER A 20 -1.068 -6.007 3.875 1.00 0.00 O ATOM 0 H SER A 20 -1.637 -5.427 1.855 1.00 0.00 H new ATOM 0 HA SER A 20 -4.143 -4.929 3.297 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.297 -5.072 5.242 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.957 -6.525 4.518 1.00 0.00 H new ATOM 0 HG SER A 20 -0.499 -6.180 4.654 1.00 0.00 H new ATOM 286 N TYR A 21 -3.740 -2.633 4.095 1.00 0.00 N ATOM 287 CA TYR A 21 -3.623 -1.206 4.398 1.00 0.00 C ATOM 288 C TYR A 21 -2.516 -0.948 5.409 1.00 0.00 C ATOM 289 O TYR A 21 -1.878 0.104 5.378 1.00 0.00 O ATOM 290 CB TYR A 21 -4.931 -0.653 4.967 1.00 0.00 C ATOM 291 CG TYR A 21 -5.895 -0.094 3.944 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.539 0.987 3.147 1.00 0.00 C ATOM 293 CD2 TYR A 21 -7.167 -0.633 3.794 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.424 1.514 2.228 1.00 0.00 C ATOM 295 CE2 TYR A 21 -8.058 -0.106 2.881 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.682 0.966 2.099 1.00 0.00 C ATOM 297 OH TYR A 21 -8.573 1.495 1.193 1.00 0.00 O ATOM 0 H TYR A 21 -4.638 -3.040 4.357 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.389 -0.704 3.459 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.433 -1.448 5.519 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.693 0.132 5.685 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.555 1.421 3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.463 -1.476 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.132 2.352 1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.046 -0.531 2.779 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.137 1.585 0.320 1.00 0.00 H new ATOM 307 N GLN A 22 -2.297 -1.905 6.310 1.00 0.00 N ATOM 308 CA GLN A 22 -1.275 -1.752 7.341 1.00 0.00 C ATOM 309 C GLN A 22 0.101 -1.622 6.711 1.00 0.00 C ATOM 310 O GLN A 22 0.877 -0.720 7.034 1.00 0.00 O ATOM 311 CB GLN A 22 -1.292 -2.934 8.320 1.00 0.00 C ATOM 312 CG GLN A 22 -1.371 -4.297 7.647 1.00 0.00 C ATOM 313 CD GLN A 22 -1.049 -5.438 8.593 1.00 0.00 C ATOM 314 OE1 GLN A 22 -1.927 -5.953 9.287 1.00 0.00 O ATOM 315 NE2 GLN A 22 0.206 -5.861 8.603 1.00 0.00 N ATOM 0 H GLN A 22 -2.809 -2.786 6.346 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.499 -0.842 7.898 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.393 -2.896 8.935 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.143 -2.823 8.992 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.372 -4.439 7.241 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.679 -4.322 6.805 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.902 -5.406 8.012 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.476 -6.642 9.201 1.00 0.00 H new ATOM 324 N ASP A 23 0.385 -2.521 5.794 1.00 0.00 N ATOM 325 CA ASP A 23 1.672 -2.571 5.134 1.00 0.00 C ATOM 326 C ASP A 23 1.719 -1.574 3.982 1.00 0.00 C ATOM 327 O ASP A 23 2.780 -1.068 3.631 1.00 0.00 O ATOM 328 CB ASP A 23 1.933 -3.984 4.641 1.00 0.00 C ATOM 329 CG ASP A 23 1.797 -5.006 5.752 1.00 0.00 C ATOM 330 OD1 ASP A 23 2.533 -4.902 6.757 1.00 0.00 O ATOM 331 OD2 ASP A 23 0.928 -5.893 5.642 1.00 0.00 O ATOM 0 H ASP A 23 -0.270 -3.239 5.484 1.00 0.00 H new ATOM 0 HA ASP A 23 2.453 -2.296 5.844 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.234 -4.224 3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.935 -4.041 4.217 1.00 0.00 H new ATOM 336 N ILE A 24 0.558 -1.305 3.394 1.00 0.00 N ATOM 337 CA ILE A 24 0.417 -0.261 2.387 1.00 0.00 C ATOM 338 C ILE A 24 0.870 1.077 2.956 1.00 0.00 C ATOM 339 O ILE A 24 1.667 1.787 2.341 1.00 0.00 O ATOM 340 CB ILE A 24 -1.052 -0.161 1.906 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.344 -1.246 0.867 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.372 1.218 1.349 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.816 -1.383 0.538 1.00 0.00 C ATOM 0 H ILE A 24 -0.308 -1.803 3.601 1.00 0.00 H new ATOM 0 HA ILE A 24 1.044 -0.518 1.533 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.696 -0.318 2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.794 -1.021 -0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.971 -2.202 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.412 1.246 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.214 1.969 2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.720 1.428 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.951 -2.169 -0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.369 -1.639 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.189 -0.440 0.139 1.00 0.00 H new ATOM 355 N GLN A 25 0.369 1.409 4.143 1.00 0.00 N ATOM 356 CA GLN A 25 0.786 2.620 4.826 1.00 0.00 C ATOM 357 C GLN A 25 2.273 2.551 5.142 1.00 0.00 C ATOM 358 O GLN A 25 2.995 3.536 5.004 1.00 0.00 O ATOM 359 CB GLN A 25 -0.009 2.821 6.113 1.00 0.00 C ATOM 360 CG GLN A 25 0.331 4.123 6.814 1.00 0.00 C ATOM 361 CD GLN A 25 -0.441 4.324 8.100 1.00 0.00 C ATOM 362 OE1 GLN A 25 -1.522 4.917 8.108 1.00 0.00 O ATOM 363 NE2 GLN A 25 0.102 3.820 9.194 1.00 0.00 N ATOM 0 H GLN A 25 -0.324 0.855 4.647 1.00 0.00 H new ATOM 0 HA GLN A 25 0.595 3.468 4.168 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.074 2.804 5.883 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.185 1.988 6.789 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.399 4.144 7.031 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.127 4.955 6.141 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.999 3.337 9.142 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.376 3.914 10.090 1.00 0.00 H new ATOM 372 N LYS A 26 2.721 1.364 5.547 1.00 0.00 N ATOM 373 CA LYS A 26 4.129 1.117 5.839 1.00 0.00 C ATOM 374 C LYS A 26 4.982 1.479 4.630 1.00 0.00 C ATOM 375 O LYS A 26 6.037 2.095 4.753 1.00 0.00 O ATOM 376 CB LYS A 26 4.339 -0.357 6.171 1.00 0.00 C ATOM 377 CG LYS A 26 5.454 -0.605 7.162 1.00 0.00 C ATOM 378 CD LYS A 26 6.100 -1.961 6.953 1.00 0.00 C ATOM 379 CE LYS A 26 5.085 -3.080 6.764 1.00 0.00 C ATOM 380 NZ LYS A 26 4.281 -3.337 7.987 1.00 0.00 N ATOM 0 H LYS A 26 2.120 0.551 5.681 1.00 0.00 H new ATOM 0 HA LYS A 26 4.422 1.731 6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.411 -0.766 6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.555 -0.900 5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.208 0.176 7.064 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.060 -0.542 8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.751 -1.917 6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.732 -2.192 7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.417 -2.824 5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.606 -3.994 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.416 -3.855 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.839 -3.904 8.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.024 -2.432 8.430 1.00 0.00 H new ATOM 394 N ALA A 27 4.503 1.086 3.462 1.00 0.00 N ATOM 395 CA ALA A 27 5.177 1.380 2.212 1.00 0.00 C ATOM 396 C ALA A 27 5.222 2.877 1.958 1.00 0.00 C ATOM 397 O ALA A 27 6.234 3.409 1.526 1.00 0.00 O ATOM 398 CB ALA A 27 4.474 0.681 1.066 1.00 0.00 C ATOM 0 H ALA A 27 3.638 0.556 3.355 1.00 0.00 H new ATOM 0 HA ALA A 27 6.201 1.014 2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.987 0.908 0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.486 -0.396 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.442 1.028 1.006 1.00 0.00 H new ATOM 404 N LEU A 28 4.120 3.551 2.241 1.00 0.00 N ATOM 405 CA LEU A 28 4.022 4.983 2.016 1.00 0.00 C ATOM 406 C LEU A 28 5.007 5.752 2.885 1.00 0.00 C ATOM 407 O LEU A 28 5.621 6.708 2.425 1.00 0.00 O ATOM 408 CB LEU A 28 2.607 5.465 2.307 1.00 0.00 C ATOM 409 CG LEU A 28 1.533 4.907 1.378 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.168 5.026 2.028 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.553 5.636 0.043 1.00 0.00 C ATOM 0 H LEU A 28 3.277 3.127 2.629 1.00 0.00 H new ATOM 0 HA LEU A 28 4.267 5.170 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.352 5.200 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.590 6.553 2.246 1.00 0.00 H new ATOM 0 HG LEU A 28 1.742 3.853 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.591 4.625 1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.160 4.464 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.047 6.075 2.233 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.781 5.225 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.364 6.697 0.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.528 5.508 -0.427 1.00 0.00 H new ATOM 423 N VAL A 29 5.164 5.327 4.135 1.00 0.00 N ATOM 424 CA VAL A 29 6.037 6.038 5.067 1.00 0.00 C ATOM 425 C VAL A 29 7.495 5.978 4.614 1.00 0.00 C ATOM 426 O VAL A 29 8.260 6.912 4.853 1.00 0.00 O ATOM 427 CB VAL A 29 5.909 5.524 6.525 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.451 5.386 6.931 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.643 4.219 6.733 1.00 0.00 C ATOM 0 H VAL A 29 4.705 4.504 4.524 1.00 0.00 H new ATOM 0 HA VAL A 29 5.705 7.076 5.060 1.00 0.00 H new ATOM 0 HB VAL A 29 6.378 6.270 7.166 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.392 5.024 7.957 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.960 6.357 6.860 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.954 4.678 6.268 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.526 3.897 7.768 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.231 3.460 6.068 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.702 4.358 6.514 1.00 0.00 H new ATOM 439 N ILE A 30 7.879 4.894 3.946 1.00 0.00 N ATOM 440 CA ILE A 30 9.219 4.789 3.401 1.00 0.00 C ATOM 441 C ILE A 30 9.256 5.415 2.013 1.00 0.00 C ATOM 442 O ILE A 30 10.252 6.013 1.607 1.00 0.00 O ATOM 443 CB ILE A 30 9.733 3.311 3.403 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.891 3.091 2.414 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.602 2.325 3.141 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.451 2.802 0.997 1.00 0.00 C ATOM 0 H ILE A 30 7.283 4.085 3.773 1.00 0.00 H new ATOM 0 HA ILE A 30 9.905 5.343 4.042 1.00 0.00 H new ATOM 0 HB ILE A 30 10.123 3.122 4.403 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.525 3.978 2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.504 2.262 2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.996 1.309 3.150 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.844 2.427 3.917 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.156 2.533 2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.328 2.660 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.843 1.898 0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.865 3.640 0.620 1.00 0.00 H new ATOM 458 N ALA A 31 8.143 5.315 1.309 1.00 0.00 N ATOM 459 CA ALA A 31 8.048 5.815 -0.051 1.00 0.00 C ATOM 460 C ALA A 31 7.697 7.288 -0.097 1.00 0.00 C ATOM 461 O ALA A 31 7.439 7.812 -1.167 1.00 0.00 O ATOM 462 CB ALA A 31 7.009 5.036 -0.834 1.00 0.00 C ATOM 0 H ALA A 31 7.286 4.888 1.660 1.00 0.00 H new ATOM 0 HA ALA A 31 9.032 5.683 -0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.952 5.425 -1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.290 3.983 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.037 5.139 -0.351 1.00 0.00 H new ATOM 468 N GLN A 32 7.705 7.942 1.066 1.00 0.00 N ATOM 469 CA GLN A 32 7.292 9.345 1.204 1.00 0.00 C ATOM 470 C GLN A 32 5.997 9.615 0.430 1.00 0.00 C ATOM 471 O GLN A 32 5.825 10.668 -0.191 1.00 0.00 O ATOM 472 CB GLN A 32 8.416 10.338 0.819 1.00 0.00 C ATOM 473 CG GLN A 32 8.889 10.312 -0.634 1.00 0.00 C ATOM 474 CD GLN A 32 10.227 9.611 -0.815 1.00 0.00 C ATOM 475 OE1 GLN A 32 10.195 8.353 -1.224 1.00 0.00 O flip ATOM 476 NE2 GLN A 32 11.286 10.215 -0.642 1.00 0.00 N flip ATOM 0 H GLN A 32 7.999 7.514 1.944 1.00 0.00 H new ATOM 0 HA GLN A 32 7.090 9.517 2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.071 11.347 1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.276 10.143 1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.138 9.811 -1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.969 11.335 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.274 11.185 -0.326 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.175 9.746 -0.815 1.00 0.00 H new ATOM 485 N ASN A 33 5.085 8.644 0.517 1.00 0.00 N ATOM 486 CA ASN A 33 3.796 8.679 -0.173 1.00 0.00 C ATOM 487 C ASN A 33 3.977 8.718 -1.690 1.00 0.00 C ATOM 488 O ASN A 33 3.475 9.616 -2.368 1.00 0.00 O ATOM 489 CB ASN A 33 2.947 9.868 0.294 1.00 0.00 C ATOM 490 CG ASN A 33 2.491 9.735 1.739 1.00 0.00 C ATOM 491 OD1 ASN A 33 3.155 9.111 2.564 1.00 0.00 O ATOM 492 ND2 ASN A 33 1.350 10.327 2.056 1.00 0.00 N ATOM 0 H ASN A 33 5.224 7.802 1.076 1.00 0.00 H new ATOM 0 HA ASN A 33 3.268 7.760 0.083 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.524 10.786 0.183 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.073 9.960 -0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.996 10.274 3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.825 10.837 1.345 1.00 0.00 H new ATOM 499 N ASN A 34 4.708 7.741 -2.214 1.00 0.00 N ATOM 500 CA ASN A 34 4.886 7.600 -3.659 1.00 0.00 C ATOM 501 C ASN A 34 4.015 6.485 -4.199 1.00 0.00 C ATOM 502 O ASN A 34 3.817 5.472 -3.534 1.00 0.00 O ATOM 503 CB ASN A 34 6.337 7.281 -4.019 1.00 0.00 C ATOM 504 CG ASN A 34 7.241 8.494 -4.024 1.00 0.00 C ATOM 505 OD1 ASN A 34 6.957 9.519 -3.405 1.00 0.00 O ATOM 506 ND2 ASN A 34 8.355 8.365 -4.713 1.00 0.00 N ATOM 0 H ASN A 34 5.189 7.032 -1.661 1.00 0.00 H new ATOM 0 HA ASN A 34 4.602 8.554 -4.104 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.726 6.551 -3.309 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.364 6.814 -5.004 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.024 9.134 -4.749 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.549 7.496 -5.211 1.00 0.00 H new ATOM 513 N ILE A 35 3.510 6.664 -5.407 1.00 0.00 N ATOM 514 CA ILE A 35 2.723 5.634 -6.062 1.00 0.00 C ATOM 515 C ILE A 35 3.549 4.370 -6.303 1.00 0.00 C ATOM 516 O ILE A 35 3.196 3.284 -5.833 1.00 0.00 O ATOM 517 CB ILE A 35 2.146 6.143 -7.402 1.00 0.00 C ATOM 518 CG1 ILE A 35 1.537 4.997 -8.212 1.00 0.00 C ATOM 519 CG2 ILE A 35 3.203 6.889 -8.205 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.955 5.458 -9.519 1.00 0.00 C ATOM 0 H ILE A 35 3.631 7.515 -5.955 1.00 0.00 H new ATOM 0 HA ILE A 35 1.898 5.387 -5.394 1.00 0.00 H new ATOM 0 HB ILE A 35 1.345 6.847 -7.175 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.303 4.246 -8.405 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.758 4.514 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.770 7.236 -9.143 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.559 7.745 -7.631 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.038 6.221 -8.416 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.537 4.604 -10.052 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.168 6.188 -9.330 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.737 5.916 -10.124 1.00 0.00 H new ATOM 532 N GLU A 36 4.649 4.524 -7.026 1.00 0.00 N ATOM 533 CA GLU A 36 5.486 3.397 -7.406 1.00 0.00 C ATOM 534 C GLU A 36 6.189 2.796 -6.204 1.00 0.00 C ATOM 535 O GLU A 36 6.110 1.595 -5.969 1.00 0.00 O ATOM 536 CB GLU A 36 6.534 3.834 -8.427 1.00 0.00 C ATOM 537 CG GLU A 36 5.957 4.278 -9.753 1.00 0.00 C ATOM 538 CD GLU A 36 7.021 4.839 -10.669 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.312 6.051 -10.571 1.00 0.00 O ATOM 540 OE2 GLU A 36 7.581 4.069 -11.478 1.00 0.00 O ATOM 0 H GLU A 36 4.984 5.427 -7.363 1.00 0.00 H new ATOM 0 HA GLU A 36 4.833 2.642 -7.844 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.118 4.652 -8.005 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.223 3.007 -8.601 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.469 3.433 -10.238 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.190 5.033 -9.581 1.00 0.00 H new ATOM 547 N MET A 37 6.845 3.638 -5.423 1.00 0.00 N ATOM 548 CA MET A 37 7.728 3.151 -4.372 1.00 0.00 C ATOM 549 C MET A 37 6.946 2.397 -3.297 1.00 0.00 C ATOM 550 O MET A 37 7.456 1.454 -2.698 1.00 0.00 O ATOM 551 CB MET A 37 8.546 4.305 -3.771 1.00 0.00 C ATOM 552 CG MET A 37 9.645 3.840 -2.824 1.00 0.00 C ATOM 553 SD MET A 37 10.922 2.886 -3.670 1.00 0.00 S ATOM 554 CE MET A 37 12.020 2.500 -2.309 1.00 0.00 C ATOM 0 H MET A 37 6.785 4.654 -5.494 1.00 0.00 H new ATOM 0 HA MET A 37 8.428 2.444 -4.817 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.994 4.882 -4.580 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.874 4.976 -3.235 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.100 4.707 -2.346 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.206 3.233 -2.032 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.993 2.203 -2.700 1.00 0.00 H new ATOM 0 HE2 MET A 37 12.136 3.379 -1.675 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.600 1.683 -1.723 1.00 0.00 H new ATOM 564 N ALA A 38 5.701 2.792 -3.080 1.00 0.00 N ATOM 565 CA ALA A 38 4.843 2.119 -2.116 1.00 0.00 C ATOM 566 C ALA A 38 4.410 0.742 -2.607 1.00 0.00 C ATOM 567 O ALA A 38 4.579 -0.257 -1.909 1.00 0.00 O ATOM 568 CB ALA A 38 3.630 2.970 -1.826 1.00 0.00 C ATOM 0 H ALA A 38 5.261 3.577 -3.560 1.00 0.00 H new ATOM 0 HA ALA A 38 5.418 1.977 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.992 2.460 -1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.948 3.929 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.073 3.136 -2.748 1.00 0.00 H new ATOM 574 N LYS A 39 3.865 0.685 -3.818 1.00 0.00 N ATOM 575 CA LYS A 39 3.427 -0.587 -4.385 1.00 0.00 C ATOM 576 C LYS A 39 4.620 -1.516 -4.584 1.00 0.00 C ATOM 577 O LYS A 39 4.489 -2.738 -4.511 1.00 0.00 O ATOM 578 CB LYS A 39 2.669 -0.395 -5.701 1.00 0.00 C ATOM 579 CG LYS A 39 3.459 0.326 -6.771 1.00 0.00 C ATOM 580 CD LYS A 39 2.715 0.410 -8.097 1.00 0.00 C ATOM 581 CE LYS A 39 1.445 1.244 -7.995 1.00 0.00 C ATOM 582 NZ LYS A 39 0.261 0.437 -7.602 1.00 0.00 N ATOM 0 H LYS A 39 3.717 1.495 -4.421 1.00 0.00 H new ATOM 0 HA LYS A 39 2.736 -1.043 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.370 -1.372 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.754 0.163 -5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.694 1.333 -6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.408 -0.188 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.371 0.842 -8.853 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.461 -0.595 -8.433 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.595 2.040 -7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.251 1.723 -8.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.449 0.469 -8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.551 -0.549 -7.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.149 0.825 -6.729 1.00 0.00 H new ATOM 596 N ASN A 40 5.786 -0.923 -4.811 1.00 0.00 N ATOM 597 CA ASN A 40 7.011 -1.690 -4.991 1.00 0.00 C ATOM 598 C ASN A 40 7.531 -2.203 -3.657 1.00 0.00 C ATOM 599 O ASN A 40 8.148 -3.259 -3.600 1.00 0.00 O ATOM 600 CB ASN A 40 8.091 -0.859 -5.689 1.00 0.00 C ATOM 601 CG ASN A 40 7.799 -0.640 -7.162 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.089 -1.427 -7.794 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.374 0.408 -7.729 1.00 0.00 N ATOM 0 H ASN A 40 5.908 0.088 -4.875 1.00 0.00 H new ATOM 0 HA ASN A 40 6.771 -2.543 -5.626 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.178 0.107 -5.192 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.054 -1.359 -5.584 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.237 0.589 -8.724 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.954 1.035 -7.172 1.00 0.00 H new ATOM 610 N ILE A 41 7.290 -1.464 -2.583 1.00 0.00 N ATOM 611 CA ILE A 41 7.644 -1.939 -1.256 1.00 0.00 C ATOM 612 C ILE A 41 6.739 -3.080 -0.831 1.00 0.00 C ATOM 613 O ILE A 41 7.199 -4.029 -0.216 1.00 0.00 O ATOM 614 CB ILE A 41 7.657 -0.806 -0.210 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.915 0.030 -0.414 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.612 -1.348 1.214 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.203 -0.767 -0.268 1.00 0.00 C ATOM 0 H ILE A 41 6.855 -0.542 -2.605 1.00 0.00 H new ATOM 0 HA ILE A 41 8.664 -2.319 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 41 6.766 -0.193 -0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.886 0.480 -1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.919 0.848 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.623 -0.518 1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.701 -1.931 1.353 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.480 -1.984 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.058 -0.109 -0.426 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.255 -1.195 0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.221 -1.568 -1.007 1.00 0.00 H new ATOM 629 N LEU A 42 5.457 -3.011 -1.164 1.00 0.00 N ATOM 630 CA LEU A 42 4.588 -4.166 -0.957 1.00 0.00 C ATOM 631 C LEU A 42 5.135 -5.329 -1.780 1.00 0.00 C ATOM 632 O LEU A 42 5.332 -6.427 -1.277 1.00 0.00 O ATOM 633 CB LEU A 42 3.127 -3.889 -1.351 1.00 0.00 C ATOM 634 CG LEU A 42 2.314 -2.936 -0.443 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.113 -3.659 0.123 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.155 -2.374 0.689 1.00 0.00 C ATOM 0 H LEU A 42 5.003 -2.192 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 42 4.584 -4.403 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.122 -3.478 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.602 -4.844 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 42 1.985 -2.099 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.547 -2.980 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.478 -4.004 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.447 -4.515 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.544 -1.710 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.530 -3.192 1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.995 -1.816 0.276 1.00 0.00 H new ATOM 648 N ARG A 43 5.425 -5.044 -3.045 1.00 0.00 N ATOM 649 CA ARG A 43 6.055 -5.999 -3.954 1.00 0.00 C ATOM 650 C ARG A 43 7.242 -6.702 -3.287 1.00 0.00 C ATOM 651 O ARG A 43 7.361 -7.927 -3.310 1.00 0.00 O ATOM 652 CB ARG A 43 6.535 -5.240 -5.188 1.00 0.00 C ATOM 653 CG ARG A 43 6.997 -6.117 -6.327 1.00 0.00 C ATOM 654 CD ARG A 43 5.851 -6.944 -6.870 1.00 0.00 C ATOM 655 NE ARG A 43 5.739 -8.251 -6.228 1.00 0.00 N ATOM 656 CZ ARG A 43 4.685 -9.051 -6.365 1.00 0.00 C ATOM 657 NH1 ARG A 43 3.642 -8.661 -7.091 1.00 0.00 N ATOM 658 NH2 ARG A 43 4.683 -10.248 -5.791 1.00 0.00 N ATOM 0 H ARG A 43 5.229 -4.139 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 43 5.328 -6.763 -4.229 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.726 -4.602 -5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.355 -4.583 -4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.413 -5.498 -7.122 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.795 -6.775 -5.984 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.918 -6.397 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.986 -7.082 -7.943 1.00 0.00 H new ATOM 0 HE ARG A 43 6.512 -8.568 -5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.649 -7.747 -7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.835 -9.276 -7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.489 -10.553 -5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.875 -10.862 -5.895 1.00 0.00 H new ATOM 672 N GLU A 44 8.096 -5.897 -2.686 1.00 0.00 N ATOM 673 CA GLU A 44 9.304 -6.370 -2.011 1.00 0.00 C ATOM 674 C GLU A 44 9.001 -7.038 -0.665 1.00 0.00 C ATOM 675 O GLU A 44 9.551 -8.092 -0.341 1.00 0.00 O ATOM 676 CB GLU A 44 10.242 -5.184 -1.784 1.00 0.00 C ATOM 677 CG GLU A 44 10.779 -4.574 -3.067 1.00 0.00 C ATOM 678 CD GLU A 44 11.555 -5.558 -3.915 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.724 -5.837 -3.585 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.011 -6.037 -4.929 1.00 0.00 O ATOM 0 H GLU A 44 7.976 -4.885 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 44 9.768 -7.121 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.712 -4.416 -1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.081 -5.509 -1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.947 -4.179 -3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.423 -3.731 -2.819 1.00 0.00 H new ATOM 687 N PHE A 45 8.127 -6.421 0.109 1.00 0.00 N ATOM 688 CA PHE A 45 7.889 -6.817 1.492 1.00 0.00 C ATOM 689 C PHE A 45 6.665 -7.716 1.640 1.00 0.00 C ATOM 690 O PHE A 45 6.774 -8.928 1.841 1.00 0.00 O ATOM 691 CB PHE A 45 7.703 -5.556 2.349 1.00 0.00 C ATOM 692 CG PHE A 45 8.989 -4.921 2.801 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.788 -4.223 1.906 1.00 0.00 C ATOM 694 CD2 PHE A 45 9.398 -5.021 4.118 1.00 0.00 C ATOM 695 CE1 PHE A 45 10.969 -3.639 2.320 1.00 0.00 C ATOM 696 CE2 PHE A 45 10.578 -4.439 4.539 1.00 0.00 C ATOM 697 CZ PHE A 45 11.364 -3.747 3.639 1.00 0.00 C ATOM 0 H PHE A 45 7.560 -5.631 -0.200 1.00 0.00 H new ATOM 0 HA PHE A 45 8.754 -7.390 1.826 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.131 -4.824 1.779 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.109 -5.811 3.227 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.483 -4.136 0.874 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.787 -5.561 4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.582 -3.099 1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.885 -4.525 5.571 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.287 -3.291 3.966 1.00 0.00 H new ATOM 707 N VAL A 46 5.504 -7.102 1.540 1.00 0.00 N ATOM 708 CA VAL A 46 4.250 -7.744 1.870 1.00 0.00 C ATOM 709 C VAL A 46 3.491 -8.232 0.641 1.00 0.00 C ATOM 710 O VAL A 46 3.203 -7.476 -0.284 1.00 0.00 O ATOM 711 CB VAL A 46 3.374 -6.772 2.675 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.658 -5.346 2.246 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.894 -7.101 2.522 1.00 0.00 C ATOM 0 H VAL A 46 5.404 -6.137 1.225 1.00 0.00 H new ATOM 0 HA VAL A 46 4.485 -8.626 2.465 1.00 0.00 H new ATOM 0 HB VAL A 46 3.623 -6.879 3.731 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.034 -4.662 2.821 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.708 -5.115 2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.437 -5.234 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.302 -6.395 3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.612 -7.031 1.471 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.707 -8.113 2.881 1.00 0.00 H new ATOM 723 N SER A 47 3.147 -9.498 0.659 1.00 0.00 N ATOM 724 CA SER A 47 2.348 -10.083 -0.392 1.00 0.00 C ATOM 725 C SER A 47 0.902 -10.158 0.063 1.00 0.00 C ATOM 726 O SER A 47 0.575 -9.789 1.193 1.00 0.00 O ATOM 727 CB SER A 47 2.877 -11.465 -0.748 1.00 0.00 C ATOM 728 OG SER A 47 3.018 -12.275 0.408 1.00 0.00 O ATOM 0 H SER A 47 3.411 -10.149 1.398 1.00 0.00 H new ATOM 0 HA SER A 47 2.406 -9.461 -1.285 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.198 -11.947 -1.452 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.841 -11.370 -1.248 1.00 0.00 H new ATOM 0 HG SER A 47 3.358 -13.157 0.150 1.00 0.00 H new