USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 504 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 35 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 MET CE :methyl 165:sc= -0.136 (180deg=-0.67) USER MOD Single : A 6 GLN : amide:sc= 0.302 K(o=0.3,f=-0.52) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -130:sc= -1.81 (180deg=-3.45!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0822 X(o=-0.082,f=-0.0029) USER MOD Single : A 19 CYS SG : rot -34:sc= 2.2 USER MOD Single : A 21 ASN : amide:sc= -0.83 K(o=-0.83,f=-2.7!) USER MOD Single : A 25 SER OG : rot 22:sc= 0.184 USER MOD Single : A 26 SER OG : rot 67:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 1.84 (180deg=1.73) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 37 LYS NZ :NH3+ 145:sc= 0.399 (180deg=0.0314) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.634 F(o=-2.2,f=-0.63) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 51 SER OG : rot -146:sc= 1.27 USER MOD Single : A 52 SER OG : rot -42:sc= 0.0913 USER MOD Single : A 55 THR OG1 : rot -73:sc= 1.1 USER MOD Single : A 57 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0568) USER MOD Single : A 66 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.083) USER MOD Single : A 68 TYR OH : rot -90:sc= -2.68! USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 17.080 -3.509 1.180 1.00 0.00 N ATOM 29 CA ALA A 3 16.548 -3.605 2.525 1.00 0.00 C ATOM 30 C ALA A 3 15.043 -3.409 2.472 1.00 0.00 C ATOM 31 O ALA A 3 14.557 -2.301 2.234 1.00 0.00 O ATOM 32 CB ALA A 3 17.198 -2.573 3.436 1.00 0.00 C ATOM 0 HA ALA A 3 16.770 -4.590 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.784 -2.662 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 3 18.274 -2.744 3.470 1.00 0.00 H new ATOM 0 HB3 ALA A 3 17.002 -1.572 3.051 1.00 0.00 H new ATOM 38 N MET A 4 14.308 -4.489 2.655 1.00 0.00 N ATOM 39 CA MET A 4 12.868 -4.451 2.488 1.00 0.00 C ATOM 40 C MET A 4 12.154 -4.294 3.817 1.00 0.00 C ATOM 41 O MET A 4 12.590 -4.823 4.841 1.00 0.00 O ATOM 42 CB MET A 4 12.355 -5.710 1.781 1.00 0.00 C ATOM 43 CG MET A 4 12.657 -7.012 2.509 1.00 0.00 C ATOM 44 SD MET A 4 11.726 -8.406 1.839 1.00 0.00 S ATOM 45 CE MET A 4 12.036 -8.201 0.087 1.00 0.00 C ATOM 0 H MET A 4 14.682 -5.400 2.918 1.00 0.00 H new ATOM 0 HA MET A 4 12.649 -3.581 1.869 1.00 0.00 H new ATOM 0 HB2 MET A 4 11.276 -5.624 1.650 1.00 0.00 H new ATOM 0 HB3 MET A 4 12.794 -5.756 0.784 1.00 0.00 H new ATOM 0 HG2 MET A 4 13.724 -7.224 2.441 1.00 0.00 H new ATOM 0 HG3 MET A 4 12.422 -6.897 3.567 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.762 -9.115 -0.440 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.441 -7.370 -0.293 1.00 0.00 H new ATOM 0 HE3 MET A 4 13.094 -7.993 -0.073 1.00 0.00 H new ATOM 55 N GLU A 5 11.064 -3.549 3.789 1.00 0.00 N ATOM 56 CA GLU A 5 10.182 -3.437 4.934 1.00 0.00 C ATOM 57 C GLU A 5 8.815 -3.998 4.575 1.00 0.00 C ATOM 58 O GLU A 5 8.212 -3.597 3.577 1.00 0.00 O ATOM 59 CB GLU A 5 10.062 -1.983 5.390 1.00 0.00 C ATOM 60 CG GLU A 5 11.349 -1.425 5.968 1.00 0.00 C ATOM 61 CD GLU A 5 11.199 0.000 6.452 1.00 0.00 C ATOM 62 OE1 GLU A 5 10.764 0.198 7.605 1.00 0.00 O ATOM 63 OE2 GLU A 5 11.530 0.927 5.684 1.00 0.00 O ATOM 0 H GLU A 5 10.767 -3.008 2.977 1.00 0.00 H new ATOM 0 HA GLU A 5 10.601 -4.011 5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.756 -1.368 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.274 -1.909 6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.674 -2.054 6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.132 -1.467 5.210 1.00 0.00 H new ATOM 70 N GLN A 6 8.346 -4.946 5.365 1.00 0.00 N ATOM 71 CA GLN A 6 7.057 -5.564 5.124 1.00 0.00 C ATOM 72 C GLN A 6 6.050 -5.049 6.136 1.00 0.00 C ATOM 73 O GLN A 6 6.033 -5.487 7.286 1.00 0.00 O ATOM 74 CB GLN A 6 7.173 -7.084 5.212 1.00 0.00 C ATOM 75 CG GLN A 6 8.172 -7.670 4.228 1.00 0.00 C ATOM 76 CD GLN A 6 8.308 -9.173 4.361 1.00 0.00 C ATOM 77 OE1 GLN A 6 7.359 -9.866 4.731 1.00 0.00 O ATOM 78 NE2 GLN A 6 9.489 -9.685 4.062 1.00 0.00 N ATOM 0 H GLN A 6 8.841 -5.305 6.181 1.00 0.00 H new ATOM 0 HA GLN A 6 6.717 -5.305 4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.466 -7.361 6.225 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.194 -7.527 5.032 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.862 -7.426 3.212 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.146 -7.206 4.384 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.248 -9.074 3.759 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.642 -10.691 4.134 1.00 0.00 H new ATOM 87 N LEU A 7 5.231 -4.104 5.711 1.00 0.00 N ATOM 88 CA LEU A 7 4.287 -3.459 6.607 1.00 0.00 C ATOM 89 C LEU A 7 2.862 -3.647 6.117 1.00 0.00 C ATOM 90 O LEU A 7 2.599 -3.639 4.914 1.00 0.00 O ATOM 91 CB LEU A 7 4.606 -1.968 6.724 1.00 0.00 C ATOM 92 CG LEU A 7 5.982 -1.640 7.309 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.242 -0.145 7.242 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.080 -2.139 8.744 1.00 0.00 C ATOM 0 H LEU A 7 5.200 -3.765 4.749 1.00 0.00 H new ATOM 0 HA LEU A 7 4.378 -3.922 7.589 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.533 -1.518 5.734 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.843 -1.497 7.344 1.00 0.00 H new ATOM 0 HG LEU A 7 6.743 -2.147 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.224 0.073 7.662 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.210 0.184 6.203 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.478 0.383 7.813 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.064 -1.899 9.146 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.313 -1.657 9.350 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.934 -3.219 8.764 1.00 0.00 H new ATOM 106 N THR A 8 1.950 -3.840 7.052 1.00 0.00 N ATOM 107 CA THR A 8 0.542 -3.936 6.726 1.00 0.00 C ATOM 108 C THR A 8 -0.171 -2.654 7.145 1.00 0.00 C ATOM 109 O THR A 8 -0.396 -2.409 8.330 1.00 0.00 O ATOM 110 CB THR A 8 -0.101 -5.161 7.406 1.00 0.00 C ATOM 111 OG1 THR A 8 0.663 -6.337 7.099 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.535 -5.354 6.941 1.00 0.00 C ATOM 0 H THR A 8 2.162 -3.933 8.045 1.00 0.00 H new ATOM 0 HA THR A 8 0.442 -4.064 5.648 1.00 0.00 H new ATOM 0 HB THR A 8 -0.107 -4.991 8.483 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.255 -7.115 7.533 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.964 -6.225 7.436 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.121 -4.469 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.550 -5.506 5.862 1.00 0.00 H new ATOM 120 N LEU A 9 -0.493 -1.826 6.165 1.00 0.00 N ATOM 121 CA LEU A 9 -1.099 -0.524 6.418 1.00 0.00 C ATOM 122 C LEU A 9 -2.579 -0.675 6.737 1.00 0.00 C ATOM 123 O LEU A 9 -3.264 -1.488 6.122 1.00 0.00 O ATOM 124 CB LEU A 9 -0.937 0.396 5.199 1.00 0.00 C ATOM 125 CG LEU A 9 0.473 0.942 4.933 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.446 -0.168 4.564 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.420 1.978 3.823 1.00 0.00 C ATOM 0 H LEU A 9 -0.344 -2.033 5.177 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.589 -0.080 7.273 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.263 -0.150 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.613 1.242 5.319 1.00 0.00 H new ATOM 0 HG LEU A 9 0.833 1.405 5.852 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.433 0.258 4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.505 -0.887 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.098 -0.672 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.422 2.363 3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.034 1.518 2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.234 2.797 4.121 1.00 0.00 H new ATOM 139 N GLN A 10 -3.066 0.098 7.697 1.00 0.00 N ATOM 140 CA GLN A 10 -4.489 0.106 8.011 1.00 0.00 C ATOM 141 C GLN A 10 -5.202 1.050 7.057 1.00 0.00 C ATOM 142 O GLN A 10 -4.799 2.198 6.913 1.00 0.00 O ATOM 143 CB GLN A 10 -4.727 0.552 9.453 1.00 0.00 C ATOM 144 CG GLN A 10 -3.978 -0.269 10.480 1.00 0.00 C ATOM 145 CD GLN A 10 -4.196 0.237 11.891 1.00 0.00 C ATOM 146 OE1 GLN A 10 -5.124 -0.190 12.579 1.00 0.00 O ATOM 147 NE2 GLN A 10 -3.347 1.156 12.330 1.00 0.00 N ATOM 0 H GLN A 10 -2.501 0.725 8.270 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.881 -0.905 7.899 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.433 1.597 9.553 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.794 0.499 9.668 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.300 -1.308 10.416 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.913 -0.250 10.250 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.592 1.482 11.727 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.449 1.537 13.271 1.00 0.00 H new ATOM 156 N VAL A 11 -6.244 0.566 6.403 1.00 0.00 N ATOM 157 CA VAL A 11 -6.917 1.336 5.369 1.00 0.00 C ATOM 158 C VAL A 11 -8.378 1.592 5.719 1.00 0.00 C ATOM 159 O VAL A 11 -9.178 0.662 5.810 1.00 0.00 O ATOM 160 CB VAL A 11 -6.851 0.608 4.012 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.439 1.472 2.908 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.421 0.211 3.690 1.00 0.00 C ATOM 0 H VAL A 11 -6.643 -0.358 6.569 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.398 2.292 5.300 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.448 -0.301 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.382 0.939 1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.481 1.695 3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.876 2.403 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.393 -0.302 2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.797 1.104 3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.044 -0.454 4.467 1.00 0.00 H new ATOM 172 N GLU A 12 -8.715 2.852 5.930 1.00 0.00 N ATOM 173 CA GLU A 12 -10.098 3.246 6.141 1.00 0.00 C ATOM 174 C GLU A 12 -10.600 4.066 4.959 1.00 0.00 C ATOM 175 O GLU A 12 -9.901 4.951 4.470 1.00 0.00 O ATOM 176 CB GLU A 12 -10.240 4.050 7.433 1.00 0.00 C ATOM 177 CG GLU A 12 -10.041 3.220 8.690 1.00 0.00 C ATOM 178 CD GLU A 12 -10.250 4.026 9.953 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.183 4.855 9.986 1.00 0.00 O ATOM 180 OE2 GLU A 12 -9.479 3.842 10.918 1.00 0.00 O ATOM 0 H GLU A 12 -8.048 3.623 5.960 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.701 2.342 6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.515 4.864 7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.230 4.505 7.461 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.734 2.379 8.680 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.034 2.803 8.691 1.00 0.00 H new ATOM 187 N GLY A 13 -11.798 3.756 4.492 1.00 0.00 N ATOM 188 CA GLY A 13 -12.373 4.487 3.381 1.00 0.00 C ATOM 189 C GLY A 13 -12.659 3.593 2.192 1.00 0.00 C ATOM 190 O GLY A 13 -12.792 4.071 1.065 1.00 0.00 O ATOM 0 H GLY A 13 -12.385 3.009 4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.298 4.966 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.691 5.282 3.080 1.00 0.00 H new ATOM 194 N MET A 14 -12.756 2.293 2.442 1.00 0.00 N ATOM 195 CA MET A 14 -13.035 1.329 1.383 1.00 0.00 C ATOM 196 C MET A 14 -14.511 1.358 1.013 1.00 0.00 C ATOM 197 O MET A 14 -15.348 1.789 1.806 1.00 0.00 O ATOM 198 CB MET A 14 -12.639 -0.086 1.819 1.00 0.00 C ATOM 199 CG MET A 14 -11.141 -0.285 1.964 1.00 0.00 C ATOM 200 SD MET A 14 -10.718 -1.951 2.513 1.00 0.00 S ATOM 201 CE MET A 14 -8.931 -1.894 2.432 1.00 0.00 C ATOM 0 H MET A 14 -12.646 1.881 3.369 1.00 0.00 H new ATOM 0 HA MET A 14 -12.443 1.606 0.510 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.120 -0.311 2.771 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.023 -0.801 1.091 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.657 -0.087 1.008 1.00 0.00 H new ATOM 0 HG3 MET A 14 -10.748 0.440 2.677 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.564 -2.760 1.881 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.619 -0.981 1.924 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.520 -1.906 3.442 1.00 0.00 H new ATOM 211 N SER A 15 -14.828 0.899 -0.188 1.00 0.00 N ATOM 212 CA SER A 15 -16.205 0.885 -0.647 1.00 0.00 C ATOM 213 C SER A 15 -16.608 -0.524 -1.078 1.00 0.00 C ATOM 214 O SER A 15 -17.353 -1.205 -0.372 1.00 0.00 O ATOM 215 CB SER A 15 -16.394 1.884 -1.796 1.00 0.00 C ATOM 216 OG SER A 15 -17.755 1.985 -2.172 1.00 0.00 O ATOM 0 H SER A 15 -14.152 0.533 -0.859 1.00 0.00 H new ATOM 0 HA SER A 15 -16.852 1.186 0.177 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.025 2.864 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.800 1.571 -2.654 1.00 0.00 H new ATOM 0 HG SER A 15 -17.845 2.630 -2.905 1.00 0.00 H new ATOM 222 N CYS A 16 -16.104 -0.968 -2.223 1.00 0.00 N ATOM 223 CA CYS A 16 -16.396 -2.305 -2.717 1.00 0.00 C ATOM 224 C CYS A 16 -15.139 -2.924 -3.329 1.00 0.00 C ATOM 225 O CYS A 16 -14.032 -2.444 -3.091 1.00 0.00 O ATOM 226 CB CYS A 16 -17.535 -2.255 -3.741 1.00 0.00 C ATOM 227 SG CYS A 16 -17.215 -1.180 -5.158 1.00 0.00 S ATOM 0 H CYS A 16 -15.491 -0.420 -2.826 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.716 -2.930 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.727 -3.265 -4.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -18.443 -1.917 -3.241 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.235 -1.209 -5.964 1.00 0.00 H new ATOM 233 N GLY A 17 -15.308 -3.979 -4.116 1.00 0.00 N ATOM 234 CA GLY A 17 -14.169 -4.677 -4.689 1.00 0.00 C ATOM 235 C GLY A 17 -13.299 -3.799 -5.576 1.00 0.00 C ATOM 236 O GLY A 17 -12.092 -4.013 -5.672 1.00 0.00 O ATOM 0 H GLY A 17 -16.217 -4.366 -4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.558 -5.082 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.529 -5.525 -5.272 1.00 0.00 H new ATOM 240 N HIS A 18 -13.904 -2.805 -6.215 1.00 0.00 N ATOM 241 CA HIS A 18 -13.175 -1.922 -7.125 1.00 0.00 C ATOM 242 C HIS A 18 -12.087 -1.129 -6.408 1.00 0.00 C ATOM 243 O HIS A 18 -10.992 -0.959 -6.937 1.00 0.00 O ATOM 244 CB HIS A 18 -14.129 -0.969 -7.846 1.00 0.00 C ATOM 245 CG HIS A 18 -14.900 -1.624 -8.948 1.00 0.00 C ATOM 246 ND1 HIS A 18 -16.204 -1.303 -9.251 1.00 0.00 N ATOM 247 CD2 HIS A 18 -14.535 -2.582 -9.833 1.00 0.00 C ATOM 248 CE1 HIS A 18 -16.609 -2.042 -10.268 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.616 -2.824 -10.638 1.00 0.00 N ATOM 0 H HIS A 18 -14.896 -2.588 -6.122 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.690 -2.562 -7.862 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.828 -0.550 -7.122 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.558 -0.136 -8.257 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.571 -3.065 -9.893 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -17.589 -2.010 -10.720 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.647 -3.500 -11.401 1.00 0.00 H new ATOM 258 N CYS A 19 -12.375 -0.655 -5.200 1.00 0.00 N ATOM 259 CA CYS A 19 -11.391 0.121 -4.453 1.00 0.00 C ATOM 260 C CYS A 19 -10.205 -0.758 -4.062 1.00 0.00 C ATOM 261 O CYS A 19 -9.099 -0.262 -3.850 1.00 0.00 O ATOM 262 CB CYS A 19 -12.020 0.773 -3.215 1.00 0.00 C ATOM 263 SG CYS A 19 -12.507 -0.377 -1.905 1.00 0.00 S ATOM 0 H CYS A 19 -13.266 -0.791 -4.723 1.00 0.00 H new ATOM 0 HA CYS A 19 -11.030 0.921 -5.099 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.311 1.491 -2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -12.899 1.337 -3.527 1.00 0.00 H new ATOM 0 HG CYS A 19 -12.908 -1.494 -2.435 1.00 0.00 H new ATOM 269 N VAL A 20 -10.443 -2.067 -4.001 1.00 0.00 N ATOM 270 CA VAL A 20 -9.407 -3.032 -3.649 1.00 0.00 C ATOM 271 C VAL A 20 -8.319 -3.075 -4.716 1.00 0.00 C ATOM 272 O VAL A 20 -7.139 -2.881 -4.420 1.00 0.00 O ATOM 273 CB VAL A 20 -9.997 -4.448 -3.473 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.919 -5.447 -3.081 1.00 0.00 C ATOM 275 CG2 VAL A 20 -11.113 -4.436 -2.441 1.00 0.00 C ATOM 0 H VAL A 20 -11.353 -2.485 -4.193 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.974 -2.707 -2.703 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.412 -4.760 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.364 -6.435 -2.964 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.156 -5.482 -3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.464 -5.140 -2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.517 -5.442 -2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.719 -4.095 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.904 -3.762 -2.769 1.00 0.00 H new ATOM 285 N ASN A 21 -8.714 -3.316 -5.959 1.00 0.00 N ATOM 286 CA ASN A 21 -7.751 -3.390 -7.055 1.00 0.00 C ATOM 287 C ASN A 21 -7.196 -2.006 -7.372 1.00 0.00 C ATOM 288 O ASN A 21 -6.059 -1.874 -7.827 1.00 0.00 O ATOM 289 CB ASN A 21 -8.373 -4.018 -8.313 1.00 0.00 C ATOM 290 CG ASN A 21 -9.544 -3.223 -8.862 1.00 0.00 C ATOM 291 OD1 ASN A 21 -10.696 -3.469 -8.503 1.00 0.00 O ATOM 292 ND2 ASN A 21 -9.258 -2.272 -9.740 1.00 0.00 N ATOM 0 H ASN A 21 -9.685 -3.463 -6.234 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.933 -4.033 -6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.608 -4.105 -9.084 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.706 -5.029 -8.080 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.007 -1.711 -10.146 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.289 -2.101 -10.010 1.00 0.00 H new ATOM 299 N ALA A 22 -7.998 -0.978 -7.115 1.00 0.00 N ATOM 300 CA ALA A 22 -7.579 0.399 -7.334 1.00 0.00 C ATOM 301 C ALA A 22 -6.377 0.746 -6.465 1.00 0.00 C ATOM 302 O ALA A 22 -5.350 1.208 -6.963 1.00 0.00 O ATOM 303 CB ALA A 22 -8.726 1.353 -7.049 1.00 0.00 C ATOM 0 H ALA A 22 -8.947 -1.075 -6.753 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.287 0.502 -8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.397 2.378 -7.217 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.561 1.127 -7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.045 1.240 -6.013 1.00 0.00 H new ATOM 309 N ILE A 23 -6.502 0.506 -5.163 1.00 0.00 N ATOM 310 CA ILE A 23 -5.417 0.791 -4.236 1.00 0.00 C ATOM 311 C ILE A 23 -4.255 -0.174 -4.464 1.00 0.00 C ATOM 312 O ILE A 23 -3.088 0.199 -4.315 1.00 0.00 O ATOM 313 CB ILE A 23 -5.880 0.744 -2.758 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.727 1.118 -1.824 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.432 -0.627 -2.398 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.115 1.129 -0.362 1.00 0.00 C ATOM 0 H ILE A 23 -7.340 0.117 -4.730 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.081 1.809 -4.435 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.681 1.472 -2.634 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.909 0.413 -1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.351 2.103 -2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.749 -0.629 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.285 -0.855 -3.037 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.658 -1.381 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.250 1.402 0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.913 1.855 -0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.463 0.138 -0.070 1.00 0.00 H new ATOM 328 N GLU A 24 -4.583 -1.410 -4.842 1.00 0.00 N ATOM 329 CA GLU A 24 -3.578 -2.423 -5.139 1.00 0.00 C ATOM 330 C GLU A 24 -2.579 -1.908 -6.170 1.00 0.00 C ATOM 331 O GLU A 24 -1.367 -1.939 -5.943 1.00 0.00 O ATOM 332 CB GLU A 24 -4.253 -3.703 -5.643 1.00 0.00 C ATOM 333 CG GLU A 24 -3.279 -4.800 -6.035 1.00 0.00 C ATOM 334 CD GLU A 24 -3.976 -6.028 -6.581 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.361 -6.021 -7.769 1.00 0.00 O ATOM 336 OE2 GLU A 24 -4.127 -7.013 -5.832 1.00 0.00 O ATOM 0 H GLU A 24 -5.545 -1.732 -4.949 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.034 -2.649 -4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.918 -4.081 -4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.875 -3.459 -6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.587 -4.416 -6.784 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.684 -5.080 -5.166 1.00 0.00 H new ATOM 343 N SER A 25 -3.081 -1.410 -7.293 1.00 0.00 N ATOM 344 CA SER A 25 -2.207 -0.876 -8.320 1.00 0.00 C ATOM 345 C SER A 25 -1.605 0.454 -7.901 1.00 0.00 C ATOM 346 O SER A 25 -0.482 0.765 -8.273 1.00 0.00 O ATOM 347 CB SER A 25 -2.932 -0.711 -9.645 1.00 0.00 C ATOM 348 OG SER A 25 -4.214 -0.130 -9.458 1.00 0.00 O ATOM 0 H SER A 25 -4.076 -1.366 -7.511 1.00 0.00 H new ATOM 0 HA SER A 25 -1.403 -1.601 -8.452 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.339 -0.085 -10.312 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.037 -1.682 -10.129 1.00 0.00 H new ATOM 0 HG SER A 25 -4.231 0.358 -8.608 1.00 0.00 H new ATOM 354 N SER A 26 -2.345 1.239 -7.128 1.00 0.00 N ATOM 355 CA SER A 26 -1.838 2.521 -6.656 1.00 0.00 C ATOM 356 C SER A 26 -0.516 2.331 -5.921 1.00 0.00 C ATOM 357 O SER A 26 0.371 3.176 -5.996 1.00 0.00 O ATOM 358 CB SER A 26 -2.862 3.205 -5.750 1.00 0.00 C ATOM 359 OG SER A 26 -4.047 3.508 -6.469 1.00 0.00 O ATOM 0 H SER A 26 -3.290 1.013 -6.817 1.00 0.00 H new ATOM 0 HA SER A 26 -1.665 3.162 -7.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.099 2.556 -4.906 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.437 4.120 -5.339 1.00 0.00 H new ATOM 0 HG SER A 26 -4.494 2.675 -6.729 1.00 0.00 H new ATOM 365 N VAL A 27 -0.396 1.214 -5.214 1.00 0.00 N ATOM 366 CA VAL A 27 0.857 0.855 -4.570 1.00 0.00 C ATOM 367 C VAL A 27 1.796 0.155 -5.554 1.00 0.00 C ATOM 368 O VAL A 27 2.984 0.445 -5.599 1.00 0.00 O ATOM 369 CB VAL A 27 0.624 -0.063 -3.350 1.00 0.00 C ATOM 370 CG1 VAL A 27 1.922 -0.299 -2.599 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.431 0.524 -2.426 1.00 0.00 C ATOM 0 H VAL A 27 -1.151 0.543 -5.073 1.00 0.00 H new ATOM 0 HA VAL A 27 1.317 1.783 -4.229 1.00 0.00 H new ATOM 0 HB VAL A 27 0.261 -1.024 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.735 -0.948 -1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.645 -0.773 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.319 0.654 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.578 -0.140 -1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.102 1.501 -2.072 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.370 0.632 -2.968 1.00 0.00 H new ATOM 381 N LYS A 28 1.253 -0.757 -6.353 1.00 0.00 N ATOM 382 CA LYS A 28 2.064 -1.567 -7.267 1.00 0.00 C ATOM 383 C LYS A 28 2.734 -0.720 -8.353 1.00 0.00 C ATOM 384 O LYS A 28 3.891 -0.956 -8.699 1.00 0.00 O ATOM 385 CB LYS A 28 1.202 -2.664 -7.906 1.00 0.00 C ATOM 386 CG LYS A 28 1.899 -3.480 -8.996 1.00 0.00 C ATOM 387 CD LYS A 28 2.866 -4.530 -8.446 1.00 0.00 C ATOM 388 CE LYS A 28 4.120 -3.918 -7.842 1.00 0.00 C ATOM 389 NZ LYS A 28 5.156 -4.943 -7.552 1.00 0.00 N ATOM 0 H LYS A 28 0.254 -0.957 -6.389 1.00 0.00 H new ATOM 0 HA LYS A 28 2.859 -2.025 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.866 -3.344 -7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.311 -2.203 -8.332 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.144 -3.976 -9.606 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.445 -2.803 -9.653 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.356 -5.125 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.150 -5.211 -9.248 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.527 -3.175 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.861 -3.394 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.054 -4.473 -7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.852 -5.526 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.289 -5.549 -8.387 1.00 0.00 H new ATOM 403 N GLU A 29 2.013 0.260 -8.885 1.00 0.00 N ATOM 404 CA GLU A 29 2.548 1.133 -9.930 1.00 0.00 C ATOM 405 C GLU A 29 3.738 1.926 -9.410 1.00 0.00 C ATOM 406 O GLU A 29 4.604 2.356 -10.177 1.00 0.00 O ATOM 407 CB GLU A 29 1.467 2.090 -10.433 1.00 0.00 C ATOM 408 CG GLU A 29 0.360 1.401 -11.215 1.00 0.00 C ATOM 409 CD GLU A 29 -0.642 2.379 -11.793 1.00 0.00 C ATOM 410 OE1 GLU A 29 -0.283 3.109 -12.741 1.00 0.00 O ATOM 411 OE2 GLU A 29 -1.790 2.430 -11.303 1.00 0.00 O ATOM 0 H GLU A 29 1.054 0.473 -8.611 1.00 0.00 H new ATOM 0 HA GLU A 29 2.879 0.506 -10.758 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.029 2.610 -9.581 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.930 2.848 -11.065 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.801 0.818 -12.024 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.158 0.699 -10.562 1.00 0.00 H new ATOM 418 N LEU A 30 3.763 2.107 -8.102 1.00 0.00 N ATOM 419 CA LEU A 30 4.863 2.799 -7.436 1.00 0.00 C ATOM 420 C LEU A 30 6.174 2.022 -7.587 1.00 0.00 C ATOM 421 O LEU A 30 6.231 0.818 -7.334 1.00 0.00 O ATOM 422 CB LEU A 30 4.537 3.011 -5.950 1.00 0.00 C ATOM 423 CG LEU A 30 4.014 4.403 -5.572 1.00 0.00 C ATOM 424 CD1 LEU A 30 5.143 5.415 -5.586 1.00 0.00 C ATOM 425 CD2 LEU A 30 2.907 4.844 -6.518 1.00 0.00 C ATOM 0 H LEU A 30 3.030 1.783 -7.471 1.00 0.00 H new ATOM 0 HA LEU A 30 4.989 3.771 -7.912 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.794 2.271 -5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.437 2.812 -5.368 1.00 0.00 H new ATOM 0 HG LEU A 30 3.603 4.346 -4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.755 6.397 -5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.908 5.117 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.579 5.460 -6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.554 5.834 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.292 4.880 -7.537 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.081 4.135 -6.467 1.00 0.00 H new ATOM 437 N ASN A 31 7.222 2.719 -8.012 1.00 0.00 N ATOM 438 CA ASN A 31 8.532 2.101 -8.199 1.00 0.00 C ATOM 439 C ASN A 31 9.167 1.774 -6.854 1.00 0.00 C ATOM 440 O ASN A 31 9.202 2.613 -5.954 1.00 0.00 O ATOM 441 CB ASN A 31 9.457 3.028 -9.000 1.00 0.00 C ATOM 442 CG ASN A 31 10.845 2.439 -9.210 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.014 1.222 -9.309 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.847 3.300 -9.287 1.00 0.00 N ATOM 0 H ASN A 31 7.191 3.714 -8.234 1.00 0.00 H new ATOM 0 HA ASN A 31 8.392 1.175 -8.757 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.005 3.235 -9.970 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.547 3.982 -8.480 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.799 2.963 -9.433 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.668 4.300 -9.200 1.00 0.00 H new ATOM 451 N GLY A 32 9.670 0.554 -6.726 1.00 0.00 N ATOM 452 CA GLY A 32 10.278 0.129 -5.486 1.00 0.00 C ATOM 453 C GLY A 32 9.374 -0.794 -4.700 1.00 0.00 C ATOM 454 O GLY A 32 9.748 -1.289 -3.640 1.00 0.00 O ATOM 0 H GLY A 32 9.667 -0.150 -7.464 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.219 -0.379 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.518 1.004 -4.881 1.00 0.00 H new ATOM 458 N VAL A 33 8.180 -1.032 -5.223 1.00 0.00 N ATOM 459 CA VAL A 33 7.216 -1.876 -4.552 1.00 0.00 C ATOM 460 C VAL A 33 7.291 -3.296 -5.077 1.00 0.00 C ATOM 461 O VAL A 33 7.163 -3.542 -6.277 1.00 0.00 O ATOM 462 CB VAL A 33 5.785 -1.339 -4.721 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.777 -2.303 -4.128 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.660 0.023 -4.073 1.00 0.00 C ATOM 0 H VAL A 33 7.860 -0.649 -6.113 1.00 0.00 H new ATOM 0 HA VAL A 33 7.464 -1.871 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 33 5.575 -1.241 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.771 -1.904 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.853 -3.266 -4.633 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.980 -2.434 -3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.643 0.394 -4.199 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.888 -0.057 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.359 0.715 -4.543 1.00 0.00 H new ATOM 474 N GLU A 34 7.489 -4.224 -4.167 1.00 0.00 N ATOM 475 CA GLU A 34 7.604 -5.622 -4.520 1.00 0.00 C ATOM 476 C GLU A 34 6.236 -6.299 -4.472 1.00 0.00 C ATOM 477 O GLU A 34 5.723 -6.742 -5.497 1.00 0.00 O ATOM 478 CB GLU A 34 8.584 -6.316 -3.573 1.00 0.00 C ATOM 479 CG GLU A 34 8.730 -7.809 -3.816 1.00 0.00 C ATOM 480 CD GLU A 34 9.349 -8.133 -5.163 1.00 0.00 C ATOM 481 OE1 GLU A 34 8.676 -7.945 -6.196 1.00 0.00 O ATOM 482 OE2 GLU A 34 10.511 -8.593 -5.193 1.00 0.00 O ATOM 0 H GLU A 34 7.574 -4.033 -3.169 1.00 0.00 H new ATOM 0 HA GLU A 34 7.985 -5.701 -5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.562 -5.845 -3.671 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.255 -6.156 -2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.345 -8.242 -3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.749 -8.280 -3.750 1.00 0.00 H new ATOM 489 N GLN A 35 5.633 -6.350 -3.292 1.00 0.00 N ATOM 490 CA GLN A 35 4.353 -7.032 -3.126 1.00 0.00 C ATOM 491 C GLN A 35 3.290 -6.094 -2.577 1.00 0.00 C ATOM 492 O GLN A 35 3.576 -5.241 -1.734 1.00 0.00 O ATOM 493 CB GLN A 35 4.494 -8.227 -2.186 1.00 0.00 C ATOM 494 CG GLN A 35 5.496 -9.266 -2.652 1.00 0.00 C ATOM 495 CD GLN A 35 5.496 -10.495 -1.767 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.198 -10.417 -0.574 1.00 0.00 O ATOM 497 NE2 GLN A 35 5.831 -11.637 -2.342 1.00 0.00 N ATOM 0 H GLN A 35 6.005 -5.931 -2.440 1.00 0.00 H new ATOM 0 HA GLN A 35 4.044 -7.377 -4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.791 -7.868 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.520 -8.703 -2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.265 -9.558 -3.677 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.494 -8.827 -2.663 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.071 -11.658 -3.333 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.850 -12.497 -1.795 1.00 0.00 H new ATOM 506 N VAL A 36 2.068 -6.256 -3.071 1.00 0.00 N ATOM 507 CA VAL A 36 0.923 -5.501 -2.580 1.00 0.00 C ATOM 508 C VAL A 36 -0.254 -6.442 -2.353 1.00 0.00 C ATOM 509 O VAL A 36 -0.899 -6.875 -3.310 1.00 0.00 O ATOM 510 CB VAL A 36 0.472 -4.412 -3.578 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.601 -3.529 -2.960 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.645 -3.579 -4.052 1.00 0.00 C ATOM 0 H VAL A 36 1.844 -6.911 -3.820 1.00 0.00 H new ATOM 0 HA VAL A 36 1.233 -5.022 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 36 0.047 -4.913 -4.448 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.905 -2.768 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.463 -4.139 -2.690 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.205 -3.046 -2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.294 -2.822 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.115 -3.092 -3.197 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.372 -4.223 -4.547 1.00 0.00 H new ATOM 522 N LYS A 37 -0.524 -6.777 -1.103 1.00 0.00 N ATOM 523 CA LYS A 37 -1.661 -7.626 -0.787 1.00 0.00 C ATOM 524 C LYS A 37 -2.733 -6.818 -0.071 1.00 0.00 C ATOM 525 O LYS A 37 -2.662 -6.609 1.143 1.00 0.00 O ATOM 526 CB LYS A 37 -1.238 -8.820 0.077 1.00 0.00 C ATOM 527 CG LYS A 37 -2.339 -9.855 0.264 1.00 0.00 C ATOM 528 CD LYS A 37 -1.894 -11.004 1.159 1.00 0.00 C ATOM 529 CE LYS A 37 -1.493 -10.512 2.539 1.00 0.00 C ATOM 530 NZ LYS A 37 -1.191 -11.630 3.471 1.00 0.00 N ATOM 0 H LYS A 37 0.023 -6.477 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.066 -8.011 -1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.373 -9.300 -0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.922 -8.457 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.217 -9.376 0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.637 -10.247 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.703 -11.729 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.053 -11.521 0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.618 -9.868 2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.297 -9.904 2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.420 -11.351 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.039 -11.855 4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.903 -12.468 2.926 1.00 0.00 H new ATOM 544 N VAL A 38 -3.711 -6.339 -0.828 1.00 0.00 N ATOM 545 CA VAL A 38 -4.813 -5.587 -0.251 1.00 0.00 C ATOM 546 C VAL A 38 -5.791 -6.532 0.420 1.00 0.00 C ATOM 547 O VAL A 38 -6.396 -7.385 -0.230 1.00 0.00 O ATOM 548 CB VAL A 38 -5.552 -4.750 -1.307 1.00 0.00 C ATOM 549 CG1 VAL A 38 -6.674 -3.942 -0.667 1.00 0.00 C ATOM 550 CG2 VAL A 38 -4.577 -3.839 -2.028 1.00 0.00 C ATOM 0 H VAL A 38 -3.762 -6.458 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.391 -4.903 0.485 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.999 -5.426 -2.036 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.184 -3.357 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.386 -4.619 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.257 -3.271 0.084 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.112 -3.251 -2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.104 -3.170 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.813 -4.441 -2.520 1.00 0.00 H new ATOM 560 N GLN A 39 -5.937 -6.381 1.720 1.00 0.00 N ATOM 561 CA GLN A 39 -6.772 -7.268 2.495 1.00 0.00 C ATOM 562 C GLN A 39 -8.120 -6.620 2.765 1.00 0.00 C ATOM 563 O GLN A 39 -8.271 -5.843 3.707 1.00 0.00 O ATOM 564 CB GLN A 39 -6.074 -7.640 3.804 1.00 0.00 C ATOM 565 CG GLN A 39 -4.682 -8.204 3.594 1.00 0.00 C ATOM 566 CD GLN A 39 -3.912 -8.419 4.882 1.00 0.00 C ATOM 567 OE1 GLN A 39 -2.603 -8.265 4.803 1.00 0.00 O flip ATOM 568 NE2 GLN A 39 -4.485 -8.705 5.935 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.484 -5.646 2.263 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.941 -8.182 1.926 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.010 -6.756 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.680 -8.372 4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.760 -9.154 3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.118 -7.527 2.952 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.499 -8.814 5.950 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.945 -8.832 6.791 1.00 0.00 H new ATOM 577 N LEU A 40 -9.088 -6.935 1.919 1.00 0.00 N ATOM 578 CA LEU A 40 -10.429 -6.376 2.026 1.00 0.00 C ATOM 579 C LEU A 40 -11.122 -6.925 3.268 1.00 0.00 C ATOM 580 O LEU A 40 -11.907 -6.235 3.914 1.00 0.00 O ATOM 581 CB LEU A 40 -11.230 -6.708 0.753 1.00 0.00 C ATOM 582 CG LEU A 40 -12.564 -5.965 0.563 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.676 -6.590 1.393 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.403 -4.497 0.918 1.00 0.00 C ATOM 0 H LEU A 40 -8.968 -7.583 1.141 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.368 -5.292 2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.598 -6.500 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.433 -7.779 0.748 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.846 -6.050 -0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.603 -6.039 1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.815 -7.628 1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.408 -6.551 2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.354 -3.983 0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.090 -4.406 1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.649 -4.047 0.272 1.00 0.00 H new ATOM 596 N ALA A 41 -10.799 -8.162 3.613 1.00 0.00 N ATOM 597 CA ALA A 41 -11.398 -8.823 4.768 1.00 0.00 C ATOM 598 C ALA A 41 -10.957 -8.180 6.083 1.00 0.00 C ATOM 599 O ALA A 41 -11.562 -8.410 7.129 1.00 0.00 O ATOM 600 CB ALA A 41 -11.049 -10.305 4.764 1.00 0.00 C ATOM 0 H ALA A 41 -10.122 -8.733 3.108 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.479 -8.707 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.501 -10.788 5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.429 -10.766 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.966 -10.424 4.807 1.00 0.00 H new ATOM 606 N GLU A 42 -9.904 -7.374 6.034 1.00 0.00 N ATOM 607 CA GLU A 42 -9.385 -6.742 7.240 1.00 0.00 C ATOM 608 C GLU A 42 -9.467 -5.223 7.144 1.00 0.00 C ATOM 609 O GLU A 42 -9.634 -4.537 8.152 1.00 0.00 O ATOM 610 CB GLU A 42 -7.931 -7.160 7.477 1.00 0.00 C ATOM 611 CG GLU A 42 -7.441 -6.884 8.889 1.00 0.00 C ATOM 612 CD GLU A 42 -8.212 -7.668 9.930 1.00 0.00 C ATOM 613 OE1 GLU A 42 -7.986 -8.889 10.040 1.00 0.00 O ATOM 614 OE2 GLU A 42 -9.043 -7.070 10.642 1.00 0.00 O ATOM 0 H GLU A 42 -9.396 -7.144 5.180 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.999 -7.072 8.078 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.829 -8.225 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.290 -6.633 6.770 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.383 -7.135 8.959 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.531 -5.818 9.100 1.00 0.00 H new ATOM 621 N GLY A 43 -9.360 -4.699 5.933 1.00 0.00 N ATOM 622 CA GLY A 43 -9.241 -3.268 5.762 1.00 0.00 C ATOM 623 C GLY A 43 -7.803 -2.833 5.899 1.00 0.00 C ATOM 624 O GLY A 43 -7.506 -1.806 6.505 1.00 0.00 O ATOM 0 H GLY A 43 -9.353 -5.238 5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.621 -2.981 4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.853 -2.756 6.504 1.00 0.00 H new ATOM 628 N THR A 44 -6.904 -3.637 5.352 1.00 0.00 N ATOM 629 CA THR A 44 -5.480 -3.378 5.449 1.00 0.00 C ATOM 630 C THR A 44 -4.799 -3.669 4.117 1.00 0.00 C ATOM 631 O THR A 44 -5.396 -4.279 3.232 1.00 0.00 O ATOM 632 CB THR A 44 -4.831 -4.252 6.544 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.070 -5.635 6.265 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.383 -3.924 7.922 1.00 0.00 C ATOM 0 H THR A 44 -7.141 -4.482 4.832 1.00 0.00 H new ATOM 0 HA THR A 44 -5.351 -2.327 5.709 1.00 0.00 H new ATOM 0 HB THR A 44 -3.761 -4.044 6.541 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.655 -6.186 6.961 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.903 -4.559 8.667 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.184 -2.878 8.154 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.459 -4.100 7.934 1.00 0.00 H new ATOM 642 N VAL A 45 -3.563 -3.217 3.963 1.00 0.00 N ATOM 643 CA VAL A 45 -2.782 -3.531 2.775 1.00 0.00 C ATOM 644 C VAL A 45 -1.372 -3.952 3.168 1.00 0.00 C ATOM 645 O VAL A 45 -0.621 -3.173 3.755 1.00 0.00 O ATOM 646 CB VAL A 45 -2.703 -2.347 1.783 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.866 -2.718 0.569 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.092 -1.919 1.343 1.00 0.00 C ATOM 0 H VAL A 45 -3.080 -2.632 4.645 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.294 -4.351 2.272 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.226 -1.512 2.296 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.823 -1.871 -0.116 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.857 -2.978 0.888 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.317 -3.572 0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.012 -1.085 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.592 -2.755 0.853 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.670 -1.610 2.214 1.00 0.00 H new ATOM 658 N GLU A 46 -1.031 -5.190 2.859 1.00 0.00 N ATOM 659 CA GLU A 46 0.295 -5.718 3.142 1.00 0.00 C ATOM 660 C GLU A 46 1.235 -5.378 1.997 1.00 0.00 C ATOM 661 O GLU A 46 1.067 -5.872 0.885 1.00 0.00 O ATOM 662 CB GLU A 46 0.225 -7.233 3.328 1.00 0.00 C ATOM 663 CG GLU A 46 1.563 -7.878 3.647 1.00 0.00 C ATOM 664 CD GLU A 46 1.468 -9.386 3.689 1.00 0.00 C ATOM 665 OE1 GLU A 46 0.947 -9.925 4.689 1.00 0.00 O ATOM 666 OE2 GLU A 46 1.895 -10.037 2.714 1.00 0.00 O ATOM 0 H GLU A 46 -1.659 -5.855 2.408 1.00 0.00 H new ATOM 0 HA GLU A 46 0.672 -5.268 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.476 -7.458 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.176 -7.682 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.296 -7.582 2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.923 -7.510 4.608 1.00 0.00 H new ATOM 673 N VAL A 47 2.208 -4.526 2.263 1.00 0.00 N ATOM 674 CA VAL A 47 3.121 -4.081 1.225 1.00 0.00 C ATOM 675 C VAL A 47 4.564 -4.430 1.568 1.00 0.00 C ATOM 676 O VAL A 47 5.037 -4.170 2.677 1.00 0.00 O ATOM 677 CB VAL A 47 3.012 -2.558 0.989 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.893 -2.125 -0.170 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.569 -2.146 0.743 1.00 0.00 C ATOM 0 H VAL A 47 2.387 -4.129 3.186 1.00 0.00 H new ATOM 0 HA VAL A 47 2.834 -4.603 0.312 1.00 0.00 H new ATOM 0 HB VAL A 47 3.361 -2.056 1.891 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.799 -1.049 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.932 -2.372 0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.582 -2.643 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.521 -1.069 0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.188 -2.664 -0.137 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.963 -2.409 1.610 1.00 0.00 H new ATOM 689 N THR A 48 5.245 -5.039 0.611 1.00 0.00 N ATOM 690 CA THR A 48 6.669 -5.305 0.723 1.00 0.00 C ATOM 691 C THR A 48 7.416 -4.397 -0.243 1.00 0.00 C ATOM 692 O THR A 48 7.159 -4.430 -1.448 1.00 0.00 O ATOM 693 CB THR A 48 6.988 -6.777 0.402 1.00 0.00 C ATOM 694 OG1 THR A 48 6.177 -7.631 1.214 1.00 0.00 O ATOM 695 CG2 THR A 48 8.458 -7.087 0.645 1.00 0.00 C ATOM 0 H THR A 48 4.828 -5.362 -0.262 1.00 0.00 H new ATOM 0 HA THR A 48 6.983 -5.109 1.748 1.00 0.00 H new ATOM 0 HB THR A 48 6.772 -6.952 -0.652 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.380 -8.567 1.008 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.653 -8.133 0.410 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.074 -6.451 0.009 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.702 -6.899 1.691 1.00 0.00 H new ATOM 703 N ILE A 49 8.313 -3.574 0.275 1.00 0.00 N ATOM 704 CA ILE A 49 8.990 -2.580 -0.552 1.00 0.00 C ATOM 705 C ILE A 49 10.500 -2.688 -0.475 1.00 0.00 C ATOM 706 O ILE A 49 11.049 -3.303 0.435 1.00 0.00 O ATOM 707 CB ILE A 49 8.616 -1.147 -0.134 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.972 -0.919 1.337 1.00 0.00 C ATOM 709 CG2 ILE A 49 7.143 -0.894 -0.385 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.878 0.526 1.775 1.00 0.00 C ATOM 0 H ILE A 49 8.590 -3.571 1.257 1.00 0.00 H new ATOM 0 HA ILE A 49 8.659 -2.785 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 49 9.186 -0.440 -0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.308 -1.520 1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.986 -1.277 1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.892 0.123 -0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.927 -1.023 -1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.549 -1.600 0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.145 0.605 2.829 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.562 1.132 1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.859 0.884 1.631 1.00 0.00 H new ATOM 722 N ASP A 50 11.155 -2.071 -1.445 1.00 0.00 N ATOM 723 CA ASP A 50 12.583 -1.828 -1.379 1.00 0.00 C ATOM 724 C ASP A 50 12.793 -0.456 -0.756 1.00 0.00 C ATOM 725 O ASP A 50 12.640 0.573 -1.424 1.00 0.00 O ATOM 726 CB ASP A 50 13.209 -1.878 -2.777 1.00 0.00 C ATOM 727 CG ASP A 50 14.727 -1.795 -2.759 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.286 -1.002 -1.971 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.369 -2.523 -3.550 1.00 0.00 O ATOM 0 H ASP A 50 10.712 -1.726 -2.297 1.00 0.00 H new ATOM 0 HA ASP A 50 13.064 -2.599 -0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.908 -2.803 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.814 -1.056 -3.374 1.00 0.00 H new ATOM 734 N SER A 51 13.115 -0.437 0.528 1.00 0.00 N ATOM 735 CA SER A 51 13.232 0.809 1.268 1.00 0.00 C ATOM 736 C SER A 51 14.542 1.530 0.968 1.00 0.00 C ATOM 737 O SER A 51 14.889 2.506 1.636 1.00 0.00 O ATOM 738 CB SER A 51 13.093 0.546 2.767 1.00 0.00 C ATOM 739 OG SER A 51 11.743 0.301 3.119 1.00 0.00 O ATOM 0 H SER A 51 13.301 -1.274 1.081 1.00 0.00 H new ATOM 0 HA SER A 51 12.423 1.464 0.944 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.706 -0.310 3.047 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.468 1.403 3.326 1.00 0.00 H new ATOM 0 HG SER A 51 11.567 0.663 4.013 1.00 0.00 H new ATOM 745 N SER A 52 15.271 1.054 -0.029 1.00 0.00 N ATOM 746 CA SER A 52 16.454 1.748 -0.497 1.00 0.00 C ATOM 747 C SER A 52 16.099 2.572 -1.730 1.00 0.00 C ATOM 748 O SER A 52 16.926 3.311 -2.264 1.00 0.00 O ATOM 749 CB SER A 52 17.572 0.748 -0.814 1.00 0.00 C ATOM 750 OG SER A 52 18.825 1.400 -0.963 1.00 0.00 O ATOM 0 H SER A 52 15.062 0.189 -0.528 1.00 0.00 H new ATOM 0 HA SER A 52 16.815 2.415 0.285 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.638 0.009 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 52 17.330 0.208 -1.729 1.00 0.00 H new ATOM 0 HG SER A 52 18.705 2.227 -1.474 1.00 0.00 H new ATOM 756 N VAL A 53 14.854 2.442 -2.172 1.00 0.00 N ATOM 757 CA VAL A 53 14.382 3.154 -3.346 1.00 0.00 C ATOM 758 C VAL A 53 13.176 4.025 -3.006 1.00 0.00 C ATOM 759 O VAL A 53 13.243 5.254 -3.080 1.00 0.00 O ATOM 760 CB VAL A 53 14.007 2.175 -4.475 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.540 2.927 -5.709 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.186 1.274 -4.806 1.00 0.00 C ATOM 0 H VAL A 53 14.153 1.847 -1.731 1.00 0.00 H new ATOM 0 HA VAL A 53 15.196 3.792 -3.689 1.00 0.00 H new ATOM 0 HB VAL A 53 13.182 1.551 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.281 2.215 -6.493 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.665 3.527 -5.460 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.339 3.579 -6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.906 0.588 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 53 16.030 1.883 -5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.468 0.704 -3.921 1.00 0.00 H new ATOM 772 N VAL A 54 12.080 3.386 -2.630 1.00 0.00 N ATOM 773 CA VAL A 54 10.856 4.104 -2.305 1.00 0.00 C ATOM 774 C VAL A 54 10.702 4.211 -0.790 1.00 0.00 C ATOM 775 O VAL A 54 11.166 3.338 -0.051 1.00 0.00 O ATOM 776 CB VAL A 54 9.618 3.401 -2.919 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.393 2.036 -2.284 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.372 4.268 -2.796 1.00 0.00 C ATOM 0 H VAL A 54 12.012 2.372 -2.542 1.00 0.00 H new ATOM 0 HA VAL A 54 10.923 5.105 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 54 9.817 3.251 -3.980 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.519 1.565 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.269 1.408 -2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.231 2.155 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.521 3.747 -3.236 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.170 4.468 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.531 5.210 -3.321 1.00 0.00 H new ATOM 788 N THR A 55 10.081 5.283 -0.316 1.00 0.00 N ATOM 789 CA THR A 55 9.819 5.417 1.105 1.00 0.00 C ATOM 790 C THR A 55 8.379 5.030 1.399 1.00 0.00 C ATOM 791 O THR A 55 7.533 5.027 0.499 1.00 0.00 O ATOM 792 CB THR A 55 10.089 6.846 1.629 1.00 0.00 C ATOM 793 OG1 THR A 55 9.180 7.783 1.036 1.00 0.00 O ATOM 794 CG2 THR A 55 11.521 7.272 1.337 1.00 0.00 C ATOM 0 H THR A 55 9.754 6.061 -0.888 1.00 0.00 H new ATOM 0 HA THR A 55 10.506 4.747 1.623 1.00 0.00 H new ATOM 0 HB THR A 55 9.938 6.836 2.708 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.429 7.933 0.100 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.685 8.281 1.716 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.212 6.584 1.825 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.693 7.256 0.261 1.00 0.00 H new ATOM 802 N LEU A 56 8.099 4.704 2.649 1.00 0.00 N ATOM 803 CA LEU A 56 6.758 4.315 3.054 1.00 0.00 C ATOM 804 C LEU A 56 5.817 5.509 2.887 1.00 0.00 C ATOM 805 O LEU A 56 4.658 5.356 2.496 1.00 0.00 O ATOM 806 CB LEU A 56 6.784 3.824 4.512 1.00 0.00 C ATOM 807 CG LEU A 56 5.764 2.737 4.883 1.00 0.00 C ATOM 808 CD1 LEU A 56 4.353 3.295 4.931 1.00 0.00 C ATOM 809 CD2 LEU A 56 5.841 1.575 3.903 1.00 0.00 C ATOM 0 H LEU A 56 8.785 4.701 3.404 1.00 0.00 H new ATOM 0 HA LEU A 56 6.396 3.500 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.783 3.444 4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.622 4.682 5.165 1.00 0.00 H new ATOM 0 HG LEU A 56 6.015 2.373 5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.656 2.500 5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.300 4.088 5.677 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.088 3.699 3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 56 5.111 0.815 4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.625 1.933 2.896 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.842 1.144 3.928 1.00 0.00 H new ATOM 821 N LYS A 57 6.351 6.702 3.140 1.00 0.00 N ATOM 822 CA LYS A 57 5.585 7.937 3.033 1.00 0.00 C ATOM 823 C LYS A 57 5.079 8.141 1.603 1.00 0.00 C ATOM 824 O LYS A 57 3.940 8.565 1.405 1.00 0.00 O ATOM 825 CB LYS A 57 6.443 9.127 3.466 1.00 0.00 C ATOM 826 CG LYS A 57 5.651 10.250 4.125 1.00 0.00 C ATOM 827 CD LYS A 57 4.768 10.994 3.134 1.00 0.00 C ATOM 828 CE LYS A 57 3.973 12.096 3.814 1.00 0.00 C ATOM 829 NZ LYS A 57 4.839 13.210 4.284 1.00 0.00 N ATOM 0 H LYS A 57 7.321 6.837 3.423 1.00 0.00 H new ATOM 0 HA LYS A 57 4.721 7.864 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.207 8.778 4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.962 9.525 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.031 9.836 4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.341 10.953 4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.386 11.423 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.084 10.292 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.229 12.486 3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.430 11.679 4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.244 13.989 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.453 12.872 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.426 13.550 3.496 1.00 0.00 H new ATOM 843 N ASP A 58 5.923 7.827 0.613 1.00 0.00 N ATOM 844 CA ASP A 58 5.547 7.972 -0.800 1.00 0.00 C ATOM 845 C ASP A 58 4.246 7.237 -1.079 1.00 0.00 C ATOM 846 O ASP A 58 3.293 7.799 -1.625 1.00 0.00 O ATOM 847 CB ASP A 58 6.630 7.408 -1.733 1.00 0.00 C ATOM 848 CG ASP A 58 7.897 8.238 -1.777 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.819 9.444 -2.103 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.984 7.684 -1.502 1.00 0.00 O ATOM 0 H ASP A 58 6.868 7.472 0.762 1.00 0.00 H new ATOM 0 HA ASP A 58 5.429 9.038 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.881 6.397 -1.412 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.223 7.331 -2.741 1.00 0.00 H new ATOM 855 N ILE A 59 4.219 5.977 -0.679 1.00 0.00 N ATOM 856 CA ILE A 59 3.069 5.125 -0.908 1.00 0.00 C ATOM 857 C ILE A 59 1.860 5.619 -0.121 1.00 0.00 C ATOM 858 O ILE A 59 0.755 5.684 -0.654 1.00 0.00 O ATOM 859 CB ILE A 59 3.389 3.667 -0.537 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.575 3.182 -1.372 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.174 2.775 -0.748 1.00 0.00 C ATOM 862 CD1 ILE A 59 5.014 1.777 -1.052 1.00 0.00 C ATOM 0 H ILE A 59 4.989 5.520 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 59 2.827 5.167 -1.970 1.00 0.00 H new ATOM 0 HB ILE A 59 3.652 3.616 0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 59 4.310 3.238 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.416 3.859 -1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.425 1.749 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.353 3.124 -0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.873 2.812 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.859 1.507 -1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 59 5.312 1.718 -0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.189 1.088 -1.234 1.00 0.00 H new ATOM 874 N VAL A 60 2.079 5.984 1.141 1.00 0.00 N ATOM 875 CA VAL A 60 1.010 6.534 1.971 1.00 0.00 C ATOM 876 C VAL A 60 0.380 7.753 1.297 1.00 0.00 C ATOM 877 O VAL A 60 -0.842 7.851 1.192 1.00 0.00 O ATOM 878 CB VAL A 60 1.528 6.932 3.371 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.458 7.668 4.159 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.986 5.705 4.137 1.00 0.00 C ATOM 0 H VAL A 60 2.982 5.909 1.609 1.00 0.00 H new ATOM 0 HA VAL A 60 0.257 5.754 2.089 1.00 0.00 H new ATOM 0 HB VAL A 60 2.377 7.602 3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.849 7.937 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.169 8.572 3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.413 7.024 4.279 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.348 6.004 5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.150 5.015 4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.790 5.213 3.589 1.00 0.00 H new ATOM 890 N ALA A 61 1.230 8.656 0.816 1.00 0.00 N ATOM 891 CA ALA A 61 0.778 9.870 0.147 1.00 0.00 C ATOM 892 C ALA A 61 -0.132 9.540 -1.034 1.00 0.00 C ATOM 893 O ALA A 61 -1.206 10.128 -1.184 1.00 0.00 O ATOM 894 CB ALA A 61 1.973 10.693 -0.318 1.00 0.00 C ATOM 0 H ALA A 61 2.244 8.567 0.879 1.00 0.00 H new ATOM 0 HA ALA A 61 0.203 10.457 0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.621 11.597 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.583 10.967 0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.571 10.105 -1.014 1.00 0.00 H new ATOM 900 N VAL A 62 0.297 8.591 -1.859 1.00 0.00 N ATOM 901 CA VAL A 62 -0.482 8.174 -3.019 1.00 0.00 C ATOM 902 C VAL A 62 -1.800 7.517 -2.600 1.00 0.00 C ATOM 903 O VAL A 62 -2.858 7.811 -3.163 1.00 0.00 O ATOM 904 CB VAL A 62 0.315 7.199 -3.916 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.518 6.751 -5.108 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.607 7.846 -4.388 1.00 0.00 C ATOM 0 H VAL A 62 1.181 8.095 -1.746 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.702 9.076 -3.589 1.00 0.00 H new ATOM 0 HB VAL A 62 0.561 6.319 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.066 6.066 -5.723 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.417 6.245 -4.754 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.801 7.620 -5.702 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.155 7.146 -5.018 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.376 8.745 -4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.217 8.112 -3.525 1.00 0.00 H new ATOM 916 N ILE A 63 -1.736 6.642 -1.603 1.00 0.00 N ATOM 917 CA ILE A 63 -2.916 5.916 -1.149 1.00 0.00 C ATOM 918 C ILE A 63 -3.982 6.859 -0.596 1.00 0.00 C ATOM 919 O ILE A 63 -5.155 6.753 -0.951 1.00 0.00 O ATOM 920 CB ILE A 63 -2.569 4.870 -0.069 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.664 3.780 -0.646 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.839 4.257 0.501 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.255 2.736 0.374 1.00 0.00 C ATOM 0 H ILE A 63 -0.881 6.418 -1.094 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.309 5.404 -2.027 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.032 5.372 0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.180 3.289 -1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.768 4.243 -1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.578 3.521 1.262 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.452 5.040 0.948 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.398 3.770 -0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.614 1.994 -0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.711 3.216 1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.145 2.247 0.771 1.00 0.00 H new ATOM 935 N GLU A 64 -3.573 7.783 0.264 1.00 0.00 N ATOM 936 CA GLU A 64 -4.521 8.693 0.899 1.00 0.00 C ATOM 937 C GLU A 64 -5.179 9.590 -0.139 1.00 0.00 C ATOM 938 O GLU A 64 -6.341 9.966 0.002 1.00 0.00 O ATOM 939 CB GLU A 64 -3.845 9.541 1.978 1.00 0.00 C ATOM 940 CG GLU A 64 -3.201 8.719 3.080 1.00 0.00 C ATOM 941 CD GLU A 64 -2.726 9.564 4.244 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.659 10.201 4.133 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.417 9.586 5.284 1.00 0.00 O ATOM 0 H GLU A 64 -2.600 7.923 0.537 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.289 8.087 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.085 10.168 1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.584 10.210 2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -3.917 7.981 3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.355 8.168 2.669 1.00 0.00 H new ATOM 950 N ASP A 65 -4.445 9.895 -1.204 1.00 0.00 N ATOM 951 CA ASP A 65 -4.971 10.729 -2.280 1.00 0.00 C ATOM 952 C ASP A 65 -6.077 9.997 -3.037 1.00 0.00 C ATOM 953 O ASP A 65 -6.882 10.608 -3.735 1.00 0.00 O ATOM 954 CB ASP A 65 -3.850 11.134 -3.238 1.00 0.00 C ATOM 955 CG ASP A 65 -4.314 12.132 -4.279 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.596 13.290 -3.910 1.00 0.00 O ATOM 957 OD2 ASP A 65 -4.402 11.765 -5.468 1.00 0.00 O ATOM 0 H ASP A 65 -3.486 9.578 -1.346 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.395 11.631 -1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -3.026 11.564 -2.668 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.463 10.245 -3.737 1.00 0.00 H new ATOM 962 N GLN A 66 -6.116 8.680 -2.877 1.00 0.00 N ATOM 963 CA GLN A 66 -7.165 7.859 -3.470 1.00 0.00 C ATOM 964 C GLN A 66 -8.415 7.878 -2.592 1.00 0.00 C ATOM 965 O GLN A 66 -9.439 7.278 -2.929 1.00 0.00 O ATOM 966 CB GLN A 66 -6.673 6.422 -3.651 1.00 0.00 C ATOM 967 CG GLN A 66 -5.517 6.284 -4.628 1.00 0.00 C ATOM 968 CD GLN A 66 -5.912 6.628 -6.052 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.339 5.764 -6.819 1.00 0.00 O ATOM 970 NE2 GLN A 66 -5.762 7.888 -6.421 1.00 0.00 N ATOM 0 H GLN A 66 -5.428 8.154 -2.338 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.417 8.271 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.365 6.029 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.503 5.805 -3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.701 6.935 -4.314 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -5.140 5.262 -4.596 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.405 8.575 -5.757 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -6.003 8.174 -7.370 1.00 0.00 H new ATOM 979 N GLY A 67 -8.320 8.565 -1.461 1.00 0.00 N ATOM 980 CA GLY A 67 -9.456 8.704 -0.576 1.00 0.00 C ATOM 981 C GLY A 67 -9.452 7.692 0.547 1.00 0.00 C ATOM 982 O GLY A 67 -10.488 7.098 0.855 1.00 0.00 O ATOM 0 H GLY A 67 -7.471 9.030 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.460 9.709 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.375 8.597 -1.152 1.00 0.00 H new ATOM 986 N TYR A 68 -8.294 7.491 1.163 1.00 0.00 N ATOM 987 CA TYR A 68 -8.173 6.531 2.254 1.00 0.00 C ATOM 988 C TYR A 68 -7.441 7.132 3.441 1.00 0.00 C ATOM 989 O TYR A 68 -6.583 8.000 3.285 1.00 0.00 O ATOM 990 CB TYR A 68 -7.421 5.269 1.812 1.00 0.00 C ATOM 991 CG TYR A 68 -8.024 4.554 0.624 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.240 3.892 0.727 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.365 4.526 -0.596 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.783 3.227 -0.355 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.902 3.866 -1.683 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.109 3.217 -1.557 1.00 0.00 C ATOM 997 OH TYR A 68 -9.646 2.559 -2.635 1.00 0.00 O ATOM 0 H TYR A 68 -7.429 7.977 0.928 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.190 6.266 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.393 5.541 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.378 4.576 2.652 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.770 3.897 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.415 5.029 -0.697 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.731 2.718 -0.260 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.378 3.859 -2.627 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.337 1.629 -2.638 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.793 6.662 4.624 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.048 6.979 5.832 1.00 0.00 C ATOM 1009 C ASP A 69 -6.151 5.801 6.152 1.00 0.00 C ATOM 1010 O ASP A 69 -6.624 4.779 6.654 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.973 7.231 7.028 1.00 0.00 C ATOM 1012 CG ASP A 69 -9.070 8.238 6.758 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -8.770 9.442 6.631 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -10.249 7.829 6.703 1.00 0.00 O ATOM 0 H ASP A 69 -8.598 6.054 4.776 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.475 7.889 5.656 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.427 6.287 7.328 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.374 7.579 7.870 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.874 5.913 5.834 1.00 0.00 N ATOM 1020 CA VAL A 70 -3.964 4.800 6.039 1.00 0.00 C ATOM 1021 C VAL A 70 -2.889 5.127 7.060 1.00 0.00 C ATOM 1022 O VAL A 70 -2.420 6.263 7.147 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.308 4.331 4.724 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.360 3.757 3.793 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.557 5.465 4.044 1.00 0.00 C ATOM 0 H VAL A 70 -4.448 6.751 5.438 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.574 3.984 6.426 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.584 3.553 4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.887 3.429 2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.846 2.908 4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.104 4.522 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.107 5.101 3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.250 6.275 3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.775 5.833 4.708 1.00 0.00 H new