USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 30:sc= -0.0508 USER MOD Set 1.2: A 40 MET CE :methyl 132:sc= -1.21 (180deg=-1.2) USER MOD Single : A 7 MET CE :methyl -134:sc= -0.766 (180deg=-3.12) USER MOD Single : A 9 THR OG1 : rot 78:sc= -1.31 USER MOD Single : A 10 LYS NZ :NH3+ -158:sc= 0.0528 (180deg=-0.182) USER MOD Single : A 14 MET CE :methyl -152:sc= 0 (180deg=-1.5) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0335 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -26:sc= 0.167 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 36 GLN : amide:sc= 0.0316 X(o=0.032,f=0) USER MOD Single : A 38 ASN : amide:sc= 0.525 K(o=0.53,f=-0.43) USER MOD Single : A 41 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.0033) USER MOD Single : A 43 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.28) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -3.17! K(o=-3.2!,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.668 1.636 9.951 1.00 0.00 N ATOM 35 CA VAL A 6 1.289 2.930 9.395 1.00 0.00 C ATOM 36 C VAL A 6 2.040 3.174 8.092 1.00 0.00 C ATOM 37 O VAL A 6 3.262 3.344 8.090 1.00 0.00 O ATOM 38 CB VAL A 6 1.571 4.106 10.367 1.00 0.00 C ATOM 39 CG1 VAL A 6 1.332 5.441 9.677 1.00 0.00 C ATOM 40 CG2 VAL A 6 0.711 4.012 11.619 1.00 0.00 C ATOM 0 HA VAL A 6 0.214 2.894 9.220 1.00 0.00 H new ATOM 0 HB VAL A 6 2.617 4.039 10.665 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.535 6.253 10.375 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.994 5.529 8.816 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.295 5.499 9.345 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.934 4.851 12.278 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.342 4.040 11.340 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.924 3.077 12.137 1.00 0.00 H new ATOM 50 N MET A 7 1.309 3.181 6.992 1.00 0.00 N ATOM 51 CA MET A 7 1.902 3.417 5.685 1.00 0.00 C ATOM 52 C MET A 7 1.720 4.872 5.268 1.00 0.00 C ATOM 53 O MET A 7 0.595 5.338 5.076 1.00 0.00 O ATOM 54 CB MET A 7 1.277 2.493 4.633 1.00 0.00 C ATOM 55 CG MET A 7 1.783 2.747 3.220 1.00 0.00 C ATOM 56 SD MET A 7 0.934 1.753 1.976 1.00 0.00 S ATOM 57 CE MET A 7 1.309 0.102 2.551 1.00 0.00 C ATOM 0 H MET A 7 0.301 3.026 6.976 1.00 0.00 H new ATOM 0 HA MET A 7 2.968 3.201 5.755 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.483 1.457 4.903 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.194 2.617 4.650 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.658 3.803 2.980 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.851 2.535 3.179 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.627 -0.513 1.709 1.00 0.00 H new ATOM 0 HE2 MET A 7 2.109 0.147 3.290 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.420 -0.336 3.005 1.00 0.00 H new ATOM 67 N ALA A 8 2.827 5.587 5.139 1.00 0.00 N ATOM 68 CA ALA A 8 2.797 6.959 4.662 1.00 0.00 C ATOM 69 C ALA A 8 3.141 6.990 3.179 1.00 0.00 C ATOM 70 O ALA A 8 4.282 6.742 2.788 1.00 0.00 O ATOM 71 CB ALA A 8 3.759 7.824 5.463 1.00 0.00 C ATOM 0 H ALA A 8 3.760 5.238 5.359 1.00 0.00 H new ATOM 0 HA ALA A 8 1.794 7.365 4.798 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.723 8.848 5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.472 7.809 6.515 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.772 7.435 5.358 1.00 0.00 H new ATOM 77 N THR A 9 2.152 7.270 2.351 1.00 0.00 N ATOM 78 CA THR A 9 2.346 7.212 0.909 1.00 0.00 C ATOM 79 C THR A 9 2.889 8.526 0.348 1.00 0.00 C ATOM 80 O THR A 9 3.136 9.484 1.085 1.00 0.00 O ATOM 81 CB THR A 9 1.030 6.875 0.202 1.00 0.00 C ATOM 82 OG1 THR A 9 0.011 7.761 0.668 1.00 0.00 O ATOM 83 CG2 THR A 9 0.620 5.434 0.465 1.00 0.00 C ATOM 0 H THR A 9 1.213 7.538 2.646 1.00 0.00 H new ATOM 0 HA THR A 9 3.081 6.429 0.723 1.00 0.00 H new ATOM 0 HB THR A 9 1.168 6.995 -0.873 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.111 8.633 0.232 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.318 5.223 -0.049 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.395 4.762 0.097 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.488 5.283 1.536 1.00 0.00 H new ATOM 91 N LYS A 10 3.076 8.545 -0.965 1.00 0.00 N ATOM 92 CA LYS A 10 3.524 9.725 -1.691 1.00 0.00 C ATOM 93 C LYS A 10 2.495 10.847 -1.560 1.00 0.00 C ATOM 94 O LYS A 10 2.849 12.015 -1.380 1.00 0.00 O ATOM 95 CB LYS A 10 3.711 9.343 -3.159 1.00 0.00 C ATOM 96 CG LYS A 10 4.178 10.468 -4.062 1.00 0.00 C ATOM 97 CD LYS A 10 4.515 9.935 -5.445 1.00 0.00 C ATOM 98 CE LYS A 10 3.323 9.210 -6.054 1.00 0.00 C ATOM 99 NZ LYS A 10 3.658 8.562 -7.344 1.00 0.00 N ATOM 0 H LYS A 10 2.919 7.733 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 10 4.467 10.083 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.432 8.528 -3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.765 8.959 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.400 11.228 -4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.054 10.951 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.815 10.758 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.365 9.255 -5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.963 8.456 -5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.509 9.918 -6.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.788 8.412 -7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.306 9.173 -7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.116 7.646 -7.164 1.00 0.00 H new ATOM 113 N ASP A 11 1.221 10.466 -1.641 1.00 0.00 N ATOM 114 CA ASP A 11 0.104 11.404 -1.504 1.00 0.00 C ATOM 115 C ASP A 11 0.141 12.115 -0.155 1.00 0.00 C ATOM 116 O ASP A 11 -0.144 13.309 -0.055 1.00 0.00 O ATOM 117 CB ASP A 11 -1.228 10.658 -1.661 1.00 0.00 C ATOM 118 CG ASP A 11 -2.430 11.486 -1.244 1.00 0.00 C ATOM 119 OD1 ASP A 11 -2.878 12.338 -2.037 1.00 0.00 O ATOM 120 OD2 ASP A 11 -2.942 11.281 -0.122 1.00 0.00 O ATOM 0 H ASP A 11 0.933 9.501 -1.803 1.00 0.00 H new ATOM 0 HA ASP A 11 0.196 12.156 -2.288 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.347 10.355 -2.701 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.199 9.746 -1.065 1.00 0.00 H new ATOM 125 N GLY A 12 0.510 11.374 0.875 1.00 0.00 N ATOM 126 CA GLY A 12 0.541 11.927 2.210 1.00 0.00 C ATOM 127 C GLY A 12 -0.530 11.326 3.090 1.00 0.00 C ATOM 128 O GLY A 12 -0.613 11.631 4.282 1.00 0.00 O ATOM 0 H GLY A 12 0.790 10.395 0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.520 11.748 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.406 13.007 2.159 1.00 0.00 H new ATOM 132 N ARG A 13 -1.359 10.475 2.497 1.00 0.00 N ATOM 133 CA ARG A 13 -2.381 9.767 3.249 1.00 0.00 C ATOM 134 C ARG A 13 -1.744 8.748 4.181 1.00 0.00 C ATOM 135 O ARG A 13 -0.816 8.015 3.797 1.00 0.00 O ATOM 136 CB ARG A 13 -3.387 9.086 2.310 1.00 0.00 C ATOM 137 CG ARG A 13 -2.740 8.249 1.226 1.00 0.00 C ATOM 138 CD ARG A 13 -3.741 7.771 0.190 1.00 0.00 C ATOM 139 NE ARG A 13 -3.074 7.262 -1.010 1.00 0.00 N ATOM 140 CZ ARG A 13 -3.424 7.596 -2.249 1.00 0.00 C ATOM 141 NH1 ARG A 13 -4.446 8.425 -2.451 1.00 0.00 N ATOM 142 NH2 ARG A 13 -2.752 7.109 -3.283 1.00 0.00 N ATOM 0 H ARG A 13 -1.342 10.261 1.500 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.925 10.496 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.049 8.452 2.900 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.009 9.850 1.844 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.963 8.834 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.251 7.387 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.365 6.987 0.620 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.404 8.592 -0.082 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.296 6.614 -0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.960 8.804 -1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.715 8.681 -3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.966 6.478 -3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.021 7.366 -4.233 1.00 0.00 H new ATOM 156 N MET A 14 -2.233 8.737 5.410 1.00 0.00 N ATOM 157 CA MET A 14 -1.738 7.839 6.436 1.00 0.00 C ATOM 158 C MET A 14 -2.590 6.580 6.462 1.00 0.00 C ATOM 159 O MET A 14 -3.694 6.581 7.003 1.00 0.00 O ATOM 160 CB MET A 14 -1.789 8.533 7.799 1.00 0.00 C ATOM 161 CG MET A 14 -0.539 8.344 8.638 1.00 0.00 C ATOM 162 SD MET A 14 0.912 9.135 7.910 1.00 0.00 S ATOM 163 CE MET A 14 2.119 8.895 9.212 1.00 0.00 C ATOM 0 H MET A 14 -2.985 9.351 5.723 1.00 0.00 H new ATOM 0 HA MET A 14 -0.705 7.569 6.215 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.953 9.600 7.646 1.00 0.00 H new ATOM 0 HB3 MET A 14 -2.647 8.156 8.355 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.709 8.752 9.634 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.345 7.278 8.759 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.859 9.695 9.174 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.618 8.909 10.180 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.616 7.935 9.075 1.00 0.00 H new ATOM 173 N ILE A 15 -2.096 5.522 5.851 1.00 0.00 N ATOM 174 CA ILE A 15 -2.845 4.284 5.783 1.00 0.00 C ATOM 175 C ILE A 15 -2.581 3.438 7.021 1.00 0.00 C ATOM 176 O ILE A 15 -1.442 3.069 7.301 1.00 0.00 O ATOM 177 CB ILE A 15 -2.498 3.477 4.515 1.00 0.00 C ATOM 178 CG1 ILE A 15 -2.757 4.322 3.263 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.311 2.191 4.474 1.00 0.00 C ATOM 180 CD1 ILE A 15 -2.417 3.614 1.970 1.00 0.00 C ATOM 0 H ILE A 15 -1.183 5.494 5.396 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.903 4.543 5.739 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.440 3.215 4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.807 4.612 3.242 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.174 5.240 3.328 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.058 1.629 3.575 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.084 1.589 5.354 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.374 2.433 4.464 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.626 4.274 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.360 3.347 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.019 2.710 1.881 1.00 0.00 H new ATOM 192 N LEU A 16 -3.635 3.163 7.775 1.00 0.00 N ATOM 193 CA LEU A 16 -3.531 2.314 8.950 1.00 0.00 C ATOM 194 C LEU A 16 -3.472 0.858 8.523 1.00 0.00 C ATOM 195 O LEU A 16 -4.502 0.210 8.344 1.00 0.00 O ATOM 196 CB LEU A 16 -4.715 2.532 9.907 1.00 0.00 C ATOM 197 CG LEU A 16 -4.760 3.883 10.638 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.429 4.170 11.319 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.144 5.014 9.692 1.00 0.00 C ATOM 0 H LEU A 16 -4.574 3.517 7.592 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.617 2.579 9.482 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.639 2.419 9.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.701 1.739 10.655 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.531 3.822 11.406 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.482 5.131 11.831 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.214 3.384 12.043 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.637 4.200 10.571 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.167 5.955 10.241 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.411 5.080 8.888 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.129 4.816 9.270 1.00 0.00 H new ATOM 211 N THR A 17 -2.269 0.361 8.323 1.00 0.00 N ATOM 212 CA THR A 17 -2.088 -1.001 7.882 1.00 0.00 C ATOM 213 C THR A 17 -2.041 -1.957 9.071 1.00 0.00 C ATOM 214 O THR A 17 -1.394 -1.676 10.082 1.00 0.00 O ATOM 215 CB THR A 17 -0.808 -1.138 7.029 1.00 0.00 C ATOM 216 OG1 THR A 17 0.260 -0.384 7.622 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.046 -0.653 5.602 1.00 0.00 C ATOM 0 H THR A 17 -1.403 0.882 8.460 1.00 0.00 H new ATOM 0 HA THR A 17 -2.944 -1.268 7.262 1.00 0.00 H new ATOM 0 HB THR A 17 -0.535 -2.193 6.995 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.069 -0.477 7.076 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.129 -0.761 5.023 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.836 -1.247 5.143 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.343 0.396 5.619 1.00 0.00 H new ATOM 225 N ASP A 18 -2.765 -3.066 8.957 1.00 0.00 N ATOM 226 CA ASP A 18 -2.720 -4.125 9.963 1.00 0.00 C ATOM 227 C ASP A 18 -1.274 -4.579 10.129 1.00 0.00 C ATOM 228 O ASP A 18 -0.803 -4.855 11.233 1.00 0.00 O ATOM 229 CB ASP A 18 -3.619 -5.289 9.537 1.00 0.00 C ATOM 230 CG ASP A 18 -3.777 -6.337 10.616 1.00 0.00 C ATOM 231 OD1 ASP A 18 -4.049 -5.965 11.775 1.00 0.00 O ATOM 232 OD2 ASP A 18 -3.664 -7.538 10.301 1.00 0.00 O ATOM 0 H ASP A 18 -3.392 -3.256 8.176 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.088 -3.753 10.919 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.602 -4.902 9.267 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.203 -5.755 8.644 1.00 0.00 H new ATOM 237 N GLY A 19 -0.590 -4.659 8.997 1.00 0.00 N ATOM 238 CA GLY A 19 0.857 -4.675 8.984 1.00 0.00 C ATOM 239 C GLY A 19 1.385 -5.349 7.748 1.00 0.00 C ATOM 240 O GLY A 19 0.754 -6.302 7.278 1.00 0.00 O ATOM 0 H GLY A 19 -1.021 -4.714 8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.235 -3.654 9.033 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.225 -5.194 9.869 1.00 0.00 H new ATOM 244 N LYS A 20 2.495 -4.849 7.166 1.00 0.00 N ATOM 245 CA LYS A 20 3.187 -5.654 6.170 1.00 0.00 C ATOM 246 C LYS A 20 2.509 -5.595 4.804 1.00 0.00 C ATOM 247 O LYS A 20 1.543 -6.319 4.543 1.00 0.00 O ATOM 248 CB LYS A 20 3.430 -7.102 6.617 1.00 0.00 C ATOM 249 CG LYS A 20 4.490 -7.797 5.777 1.00 0.00 C ATOM 250 CD LYS A 20 4.996 -9.070 6.436 1.00 0.00 C ATOM 251 CE LYS A 20 6.184 -9.642 5.682 1.00 0.00 C ATOM 252 NZ LYS A 20 6.822 -10.766 6.419 1.00 0.00 N ATOM 0 H LYS A 20 2.906 -3.937 7.363 1.00 0.00 H new ATOM 0 HA LYS A 20 4.172 -5.199 6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.736 -7.110 7.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.496 -7.661 6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.077 -8.036 4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.326 -7.117 5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.282 -8.860 7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.195 -9.808 6.472 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.858 -9.990 4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.919 -8.855 5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.628 -11.128 5.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.156 -10.429 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.128 -11.528 6.558 1.00 0.00 H new ATOM 266 N PRO A 21 2.983 -4.708 3.927 1.00 0.00 N ATOM 267 CA PRO A 21 2.503 -4.626 2.554 1.00 0.00 C ATOM 268 C PRO A 21 3.036 -5.773 1.701 1.00 0.00 C ATOM 269 O PRO A 21 4.244 -6.018 1.659 1.00 0.00 O ATOM 270 CB PRO A 21 3.053 -3.283 2.046 1.00 0.00 C ATOM 271 CG PRO A 21 3.652 -2.606 3.235 1.00 0.00 C ATOM 272 CD PRO A 21 4.002 -3.693 4.206 1.00 0.00 C ATOM 0 HA PRO A 21 1.417 -4.694 2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.800 -3.437 1.267 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.259 -2.676 1.610 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.538 -2.037 2.953 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.948 -1.902 3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.010 -4.074 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.956 -3.345 5.238 1.00 0.00 H new ATOM 280 N GLU A 22 2.138 -6.484 1.042 1.00 0.00 N ATOM 281 CA GLU A 22 2.534 -7.555 0.148 1.00 0.00 C ATOM 282 C GLU A 22 2.835 -6.970 -1.220 1.00 0.00 C ATOM 283 O GLU A 22 1.928 -6.694 -2.006 1.00 0.00 O ATOM 284 CB GLU A 22 1.433 -8.615 0.047 1.00 0.00 C ATOM 285 CG GLU A 22 1.928 -9.962 -0.454 1.00 0.00 C ATOM 286 CD GLU A 22 2.847 -10.635 0.540 1.00 0.00 C ATOM 287 OE1 GLU A 22 4.053 -10.315 0.557 1.00 0.00 O ATOM 288 OE2 GLU A 22 2.366 -11.477 1.327 1.00 0.00 O ATOM 0 H GLU A 22 1.131 -6.338 1.110 1.00 0.00 H new ATOM 0 HA GLU A 22 3.427 -8.041 0.542 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.977 -8.747 1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.652 -8.253 -0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.075 -10.610 -0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.454 -9.826 -1.399 1.00 0.00 H new ATOM 295 N ILE A 23 4.106 -6.742 -1.488 1.00 0.00 N ATOM 296 CA ILE A 23 4.502 -6.067 -2.707 1.00 0.00 C ATOM 297 C ILE A 23 4.767 -7.065 -3.826 1.00 0.00 C ATOM 298 O ILE A 23 5.661 -7.907 -3.727 1.00 0.00 O ATOM 299 CB ILE A 23 5.759 -5.199 -2.490 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.554 -4.259 -1.299 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.077 -4.404 -3.749 1.00 0.00 C ATOM 302 CD1 ILE A 23 6.751 -3.382 -0.997 1.00 0.00 C ATOM 0 H ILE A 23 4.879 -7.013 -0.880 1.00 0.00 H new ATOM 0 HA ILE A 23 3.673 -5.420 -2.993 1.00 0.00 H new ATOM 0 HB ILE A 23 6.603 -5.854 -2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.690 -3.623 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.319 -4.853 -0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.966 -3.796 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.258 -5.090 -4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.235 -3.756 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.529 -2.745 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.613 -4.009 -0.768 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.974 -2.760 -1.864 1.00 0.00 H new ATOM 314 N ASP A 24 3.964 -6.984 -4.873 1.00 0.00 N ATOM 315 CA ASP A 24 4.202 -7.749 -6.084 1.00 0.00 C ATOM 316 C ASP A 24 5.087 -6.934 -7.012 1.00 0.00 C ATOM 317 O ASP A 24 4.622 -6.017 -7.691 1.00 0.00 O ATOM 318 CB ASP A 24 2.886 -8.123 -6.771 1.00 0.00 C ATOM 319 CG ASP A 24 2.126 -9.202 -6.026 1.00 0.00 C ATOM 320 OD1 ASP A 24 2.518 -10.388 -6.125 1.00 0.00 O ATOM 321 OD2 ASP A 24 1.143 -8.878 -5.334 1.00 0.00 O ATOM 0 H ASP A 24 3.135 -6.391 -4.908 1.00 0.00 H new ATOM 0 HA ASP A 24 4.704 -8.682 -5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.260 -7.235 -6.856 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.094 -8.464 -7.785 1.00 0.00 H new ATOM 326 N ASP A 25 6.364 -7.280 -7.031 1.00 0.00 N ATOM 327 CA ASP A 25 7.387 -6.454 -7.657 1.00 0.00 C ATOM 328 C ASP A 25 7.295 -6.506 -9.178 1.00 0.00 C ATOM 329 O ASP A 25 7.639 -5.543 -9.863 1.00 0.00 O ATOM 330 CB ASP A 25 8.768 -6.923 -7.191 1.00 0.00 C ATOM 331 CG ASP A 25 9.879 -5.951 -7.533 1.00 0.00 C ATOM 332 OD1 ASP A 25 10.127 -5.024 -6.731 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.531 -6.133 -8.581 1.00 0.00 O ATOM 0 H ASP A 25 6.721 -8.140 -6.614 1.00 0.00 H new ATOM 0 HA ASP A 25 7.228 -5.418 -7.356 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.747 -7.075 -6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.988 -7.889 -7.645 1.00 0.00 H new ATOM 338 N ASP A 26 6.806 -7.626 -9.701 1.00 0.00 N ATOM 339 CA ASP A 26 6.717 -7.811 -11.147 1.00 0.00 C ATOM 340 C ASP A 26 5.694 -6.862 -11.765 1.00 0.00 C ATOM 341 O ASP A 26 5.960 -6.235 -12.789 1.00 0.00 O ATOM 342 CB ASP A 26 6.346 -9.257 -11.509 1.00 0.00 C ATOM 343 CG ASP A 26 7.407 -10.272 -11.132 1.00 0.00 C ATOM 344 OD1 ASP A 26 8.453 -10.326 -11.805 1.00 0.00 O ATOM 345 OD2 ASP A 26 7.186 -11.037 -10.166 1.00 0.00 O ATOM 0 H ASP A 26 6.467 -8.415 -9.150 1.00 0.00 H new ATOM 0 HA ASP A 26 7.704 -7.587 -11.552 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.412 -9.519 -11.011 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.163 -9.318 -12.582 1.00 0.00 H new ATOM 350 N THR A 27 4.522 -6.765 -11.149 1.00 0.00 N ATOM 351 CA THR A 27 3.453 -5.922 -11.672 1.00 0.00 C ATOM 352 C THR A 27 3.462 -4.529 -11.038 1.00 0.00 C ATOM 353 O THR A 27 2.848 -3.601 -11.565 1.00 0.00 O ATOM 354 CB THR A 27 2.065 -6.576 -11.467 1.00 0.00 C ATOM 355 OG1 THR A 27 1.029 -5.724 -11.977 1.00 0.00 O ATOM 356 CG2 THR A 27 1.810 -6.873 -9.999 1.00 0.00 C ATOM 0 H THR A 27 4.288 -7.259 -10.288 1.00 0.00 H new ATOM 0 HA THR A 27 3.639 -5.815 -12.741 1.00 0.00 H new ATOM 0 HB THR A 27 2.057 -7.518 -12.016 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.330 -4.792 -11.950 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.828 -7.332 -9.886 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.574 -7.556 -9.628 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.845 -5.945 -9.429 1.00 0.00 H new ATOM 364 N GLY A 28 4.137 -4.391 -9.903 1.00 0.00 N ATOM 365 CA GLY A 28 4.239 -3.097 -9.258 1.00 0.00 C ATOM 366 C GLY A 28 3.023 -2.783 -8.408 1.00 0.00 C ATOM 367 O GLY A 28 2.641 -1.619 -8.253 1.00 0.00 O ATOM 0 H GLY A 28 4.615 -5.151 -9.419 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.132 -3.074 -8.634 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.360 -2.323 -10.016 1.00 0.00 H new ATOM 371 N LEU A 29 2.409 -3.822 -7.856 1.00 0.00 N ATOM 372 CA LEU A 29 1.234 -3.652 -7.015 1.00 0.00 C ATOM 373 C LEU A 29 1.586 -3.942 -5.564 1.00 0.00 C ATOM 374 O LEU A 29 2.303 -4.894 -5.271 1.00 0.00 O ATOM 375 CB LEU A 29 0.094 -4.574 -7.467 1.00 0.00 C ATOM 376 CG LEU A 29 -0.313 -4.453 -8.940 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.487 -5.367 -9.248 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.646 -3.015 -9.302 1.00 0.00 C ATOM 0 H LEU A 29 2.706 -4.790 -7.976 1.00 0.00 H new ATOM 0 HA LEU A 29 0.898 -2.619 -7.107 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.387 -5.606 -7.274 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.781 -4.370 -6.849 1.00 0.00 H new ATOM 0 HG LEU A 29 0.536 -4.764 -9.548 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.761 -5.266 -10.298 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.207 -6.400 -9.043 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.337 -5.091 -8.624 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.931 -2.961 -10.353 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.473 -2.666 -8.683 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.227 -2.385 -9.130 1.00 0.00 H new ATOM 390 N VAL A 30 1.103 -3.109 -4.662 1.00 0.00 N ATOM 391 CA VAL A 30 1.365 -3.291 -3.245 1.00 0.00 C ATOM 392 C VAL A 30 0.075 -3.612 -2.503 1.00 0.00 C ATOM 393 O VAL A 30 -0.767 -2.737 -2.292 1.00 0.00 O ATOM 394 CB VAL A 30 2.019 -2.038 -2.629 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.295 -2.239 -1.149 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.301 -1.683 -3.364 1.00 0.00 C ATOM 0 H VAL A 30 0.526 -2.298 -4.885 1.00 0.00 H new ATOM 0 HA VAL A 30 2.058 -4.126 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 30 1.319 -1.209 -2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.756 -1.340 -0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.358 -2.436 -0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.969 -3.085 -1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.745 -0.796 -2.913 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.002 -2.515 -3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.076 -1.483 -4.412 1.00 0.00 H new ATOM 406 N SER A 31 -0.083 -4.870 -2.123 1.00 0.00 N ATOM 407 CA SER A 31 -1.274 -5.310 -1.424 1.00 0.00 C ATOM 408 C SER A 31 -1.137 -5.043 0.069 1.00 0.00 C ATOM 409 O SER A 31 -0.452 -5.768 0.792 1.00 0.00 O ATOM 410 CB SER A 31 -1.540 -6.797 -1.685 1.00 0.00 C ATOM 411 OG SER A 31 -2.800 -7.196 -1.163 1.00 0.00 O ATOM 0 H SER A 31 0.604 -5.606 -2.289 1.00 0.00 H new ATOM 0 HA SER A 31 -2.125 -4.744 -1.802 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.510 -6.991 -2.757 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.750 -7.395 -1.231 1.00 0.00 H new ATOM 0 HG SER A 31 -2.943 -8.148 -1.346 1.00 0.00 H new ATOM 417 N TYR A 32 -1.778 -3.984 0.520 1.00 0.00 N ATOM 418 CA TYR A 32 -1.741 -3.605 1.918 1.00 0.00 C ATOM 419 C TYR A 32 -2.979 -4.124 2.626 1.00 0.00 C ATOM 420 O TYR A 32 -3.894 -4.655 1.994 1.00 0.00 O ATOM 421 CB TYR A 32 -1.631 -2.082 2.069 1.00 0.00 C ATOM 422 CG TYR A 32 -2.803 -1.318 1.491 1.00 0.00 C ATOM 423 CD1 TYR A 32 -3.051 -1.318 0.127 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.663 -0.600 2.311 1.00 0.00 C ATOM 425 CE1 TYR A 32 -4.116 -0.625 -0.403 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.731 0.099 1.784 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.951 0.081 0.426 1.00 0.00 C ATOM 428 OH TYR A 32 -6.008 0.772 -0.112 1.00 0.00 O ATOM 0 H TYR A 32 -2.336 -3.365 -0.068 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.859 -4.051 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.538 -1.838 3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.716 -1.744 1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.397 -1.871 -0.531 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.494 -0.588 3.378 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.294 -0.637 -1.468 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.389 0.656 2.434 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.316 0.319 -0.925 1.00 0.00 H new ATOM 438 N HIS A 33 -3.005 -3.979 3.939 1.00 0.00 N ATOM 439 CA HIS A 33 -4.108 -4.492 4.732 1.00 0.00 C ATOM 440 C HIS A 33 -4.635 -3.405 5.655 1.00 0.00 C ATOM 441 O HIS A 33 -3.921 -2.949 6.540 1.00 0.00 O ATOM 442 CB HIS A 33 -3.655 -5.701 5.564 1.00 0.00 C ATOM 443 CG HIS A 33 -3.011 -6.793 4.758 1.00 0.00 C ATOM 444 ND1 HIS A 33 -1.665 -7.100 4.830 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.538 -7.649 3.850 1.00 0.00 C ATOM 446 CE1 HIS A 33 -1.399 -8.092 4.001 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.515 -8.443 3.397 1.00 0.00 N ATOM 0 H HIS A 33 -2.276 -3.511 4.478 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.902 -4.808 4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.951 -5.362 6.324 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.518 -6.112 6.088 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.571 -7.697 3.540 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.429 -8.540 3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.605 -9.186 2.704 1.00 0.00 H new ATOM 456 N ASP A 34 -5.867 -2.977 5.428 1.00 0.00 N ATOM 457 CA ASP A 34 -6.513 -1.988 6.289 1.00 0.00 C ATOM 458 C ASP A 34 -6.649 -2.477 7.719 1.00 0.00 C ATOM 459 O ASP A 34 -6.605 -3.678 7.991 1.00 0.00 O ATOM 460 CB ASP A 34 -7.914 -1.645 5.781 1.00 0.00 C ATOM 461 CG ASP A 34 -8.046 -0.215 5.309 1.00 0.00 C ATOM 462 OD1 ASP A 34 -7.593 0.694 6.033 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.637 0.004 4.237 1.00 0.00 O ATOM 0 H ASP A 34 -6.445 -3.299 4.652 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.872 -1.107 6.265 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.170 -2.316 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.636 -1.825 6.577 1.00 0.00 H new ATOM 468 N GLN A 35 -6.840 -1.526 8.615 1.00 0.00 N ATOM 469 CA GLN A 35 -7.217 -1.813 9.989 1.00 0.00 C ATOM 470 C GLN A 35 -8.564 -2.537 10.010 1.00 0.00 C ATOM 471 O GLN A 35 -8.848 -3.332 10.904 1.00 0.00 O ATOM 472 CB GLN A 35 -7.288 -0.503 10.776 1.00 0.00 C ATOM 473 CG GLN A 35 -8.164 0.549 10.111 1.00 0.00 C ATOM 474 CD GLN A 35 -8.095 1.892 10.798 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.863 1.976 12.004 1.00 0.00 O ATOM 476 NE2 GLN A 35 -8.307 2.954 10.036 1.00 0.00 N ATOM 0 H GLN A 35 -6.738 -0.532 8.411 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.473 -2.460 10.454 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.672 -0.707 11.775 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.281 -0.104 10.897 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.860 0.663 9.071 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.197 0.203 10.105 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.496 2.838 9.040 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.281 3.888 10.445 1.00 0.00 H new ATOM 485 N GLN A 36 -9.372 -2.268 8.990 1.00 0.00 N ATOM 486 CA GLN A 36 -10.662 -2.923 8.822 1.00 0.00 C ATOM 487 C GLN A 36 -10.474 -4.377 8.377 1.00 0.00 C ATOM 488 O GLN A 36 -11.369 -5.208 8.531 1.00 0.00 O ATOM 489 CB GLN A 36 -11.485 -2.153 7.783 1.00 0.00 C ATOM 490 CG GLN A 36 -12.878 -2.715 7.535 1.00 0.00 C ATOM 491 CD GLN A 36 -13.814 -2.522 8.714 1.00 0.00 C ATOM 492 OE1 GLN A 36 -14.503 -1.506 8.810 1.00 0.00 O ATOM 493 NE2 GLN A 36 -13.851 -3.492 9.613 1.00 0.00 N ATOM 0 H GLN A 36 -9.151 -1.592 8.259 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.189 -2.926 9.776 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.578 -1.117 8.108 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.938 -2.143 6.840 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.306 -2.234 6.656 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -12.800 -3.779 7.310 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.264 -4.318 9.497 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.467 -3.414 10.423 1.00 0.00 H new ATOM 502 N GLY A 37 -9.299 -4.678 7.845 1.00 0.00 N ATOM 503 CA GLY A 37 -9.038 -6.003 7.324 1.00 0.00 C ATOM 504 C GLY A 37 -9.151 -6.049 5.817 1.00 0.00 C ATOM 505 O GLY A 37 -9.305 -7.117 5.226 1.00 0.00 O ATOM 0 H GLY A 37 -8.519 -4.025 7.765 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.039 -6.320 7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.742 -6.711 7.763 1.00 0.00 H new ATOM 509 N ASN A 38 -9.075 -4.882 5.193 1.00 0.00 N ATOM 510 CA ASN A 38 -9.179 -4.778 3.742 1.00 0.00 C ATOM 511 C ASN A 38 -7.848 -5.096 3.086 1.00 0.00 C ATOM 512 O ASN A 38 -6.867 -4.377 3.282 1.00 0.00 O ATOM 513 CB ASN A 38 -9.599 -3.366 3.327 1.00 0.00 C ATOM 514 CG ASN A 38 -10.957 -2.962 3.858 1.00 0.00 C ATOM 515 OD1 ASN A 38 -11.856 -3.788 4.006 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.111 -1.684 4.159 1.00 0.00 N ATOM 0 H ASN A 38 -8.941 -3.990 5.670 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.932 -5.495 3.416 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.853 -2.654 3.680 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.609 -3.303 2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.001 -1.351 4.529 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.340 -1.031 4.021 1.00 0.00 H new ATOM 523 N ALA A 39 -7.805 -6.175 2.323 1.00 0.00 N ATOM 524 CA ALA A 39 -6.625 -6.499 1.545 1.00 0.00 C ATOM 525 C ALA A 39 -6.726 -5.847 0.173 1.00 0.00 C ATOM 526 O ALA A 39 -7.297 -6.414 -0.756 1.00 0.00 O ATOM 527 CB ALA A 39 -6.454 -8.006 1.422 1.00 0.00 C ATOM 0 H ALA A 39 -8.573 -6.839 2.227 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.744 -6.110 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.562 -8.224 0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.350 -8.443 2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.327 -8.432 0.928 1.00 0.00 H new ATOM 533 N MET A 40 -6.193 -4.641 0.063 1.00 0.00 N ATOM 534 CA MET A 40 -6.307 -3.864 -1.164 1.00 0.00 C ATOM 535 C MET A 40 -4.935 -3.655 -1.781 1.00 0.00 C ATOM 536 O MET A 40 -3.930 -4.067 -1.206 1.00 0.00 O ATOM 537 CB MET A 40 -7.000 -2.525 -0.883 1.00 0.00 C ATOM 538 CG MET A 40 -8.435 -2.689 -0.411 1.00 0.00 C ATOM 539 SD MET A 40 -9.304 -1.122 -0.193 1.00 0.00 S ATOM 540 CE MET A 40 -8.478 -0.463 1.250 1.00 0.00 C ATOM 0 H MET A 40 -5.676 -4.177 0.809 1.00 0.00 H new ATOM 0 HA MET A 40 -6.918 -4.415 -1.879 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.434 -1.981 -0.127 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.988 -1.918 -1.789 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.979 -3.300 -1.132 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.439 -3.232 0.534 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.200 0.575 1.068 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.148 -0.514 2.108 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.581 -1.048 1.455 1.00 0.00 H new ATOM 550 N GLN A 41 -4.881 -3.029 -2.945 1.00 0.00 N ATOM 551 CA GLN A 41 -3.621 -2.892 -3.661 1.00 0.00 C ATOM 552 C GLN A 41 -3.391 -1.463 -4.131 1.00 0.00 C ATOM 553 O GLN A 41 -4.205 -0.897 -4.861 1.00 0.00 O ATOM 554 CB GLN A 41 -3.584 -3.846 -4.858 1.00 0.00 C ATOM 555 CG GLN A 41 -3.680 -5.310 -4.462 1.00 0.00 C ATOM 556 CD GLN A 41 -3.677 -6.248 -5.653 1.00 0.00 C ATOM 557 OE1 GLN A 41 -3.207 -7.380 -5.562 1.00 0.00 O ATOM 558 NE2 GLN A 41 -4.214 -5.791 -6.774 1.00 0.00 N ATOM 0 H GLN A 41 -5.686 -2.611 -3.412 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.821 -3.149 -2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.406 -3.604 -5.532 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.659 -3.687 -5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.844 -5.559 -3.808 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.592 -5.466 -3.886 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.594 -4.845 -6.809 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.248 -6.385 -7.602 1.00 0.00 H new ATOM 567 N ILE A 42 -2.284 -0.883 -3.694 1.00 0.00 N ATOM 568 CA ILE A 42 -1.841 0.406 -4.200 1.00 0.00 C ATOM 569 C ILE A 42 -0.743 0.187 -5.229 1.00 0.00 C ATOM 570 O ILE A 42 -0.379 -0.953 -5.530 1.00 0.00 O ATOM 571 CB ILE A 42 -1.287 1.337 -3.092 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.017 0.746 -2.483 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.330 1.583 -2.012 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.845 1.769 -1.787 1.00 0.00 C ATOM 0 H ILE A 42 -1.673 -1.288 -2.985 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.715 0.891 -4.636 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.041 2.296 -3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.292 -0.032 -1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.565 0.266 -3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.914 2.239 -1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.208 2.052 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.616 0.634 -1.559 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.730 1.281 -1.378 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.150 2.534 -2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.279 2.232 -0.978 1.00 0.00 H new ATOM 586 N ASN A 43 -0.215 1.267 -5.769 1.00 0.00 N ATOM 587 CA ASN A 43 0.908 1.175 -6.685 1.00 0.00 C ATOM 588 C ASN A 43 2.225 1.212 -5.922 1.00 0.00 C ATOM 589 O ASN A 43 2.346 1.894 -4.906 1.00 0.00 O ATOM 590 CB ASN A 43 0.871 2.309 -7.711 1.00 0.00 C ATOM 591 CG ASN A 43 0.176 1.919 -9.003 1.00 0.00 C ATOM 592 OD1 ASN A 43 -0.455 2.747 -9.658 1.00 0.00 O ATOM 593 ND2 ASN A 43 0.298 0.657 -9.393 1.00 0.00 N ATOM 0 H ASN A 43 -0.543 2.216 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 43 0.831 0.225 -7.214 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.361 3.168 -7.276 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.891 2.623 -7.934 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.139 0.347 -10.261 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.829 -0.003 -8.825 1.00 0.00 H new ATOM 600 N ARG A 44 3.210 0.477 -6.425 1.00 0.00 N ATOM 601 CA ARG A 44 4.551 0.463 -5.844 1.00 0.00 C ATOM 602 C ARG A 44 5.188 1.850 -5.969 1.00 0.00 C ATOM 603 O ARG A 44 6.140 2.185 -5.268 1.00 0.00 O ATOM 604 CB ARG A 44 5.396 -0.609 -6.555 1.00 0.00 C ATOM 605 CG ARG A 44 6.756 -0.886 -5.925 1.00 0.00 C ATOM 606 CD ARG A 44 7.865 -0.059 -6.559 1.00 0.00 C ATOM 607 NE ARG A 44 7.931 -0.241 -8.010 1.00 0.00 N ATOM 608 CZ ARG A 44 8.916 -0.880 -8.643 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.894 -1.461 -7.953 1.00 0.00 N ATOM 610 NH2 ARG A 44 8.911 -0.953 -9.969 1.00 0.00 N ATOM 0 H ARG A 44 3.105 -0.124 -7.243 1.00 0.00 H new ATOM 0 HA ARG A 44 4.498 0.217 -4.784 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.828 -1.539 -6.579 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.548 -0.302 -7.590 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.710 -0.671 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.992 -1.945 -6.027 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.704 0.995 -6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.821 -0.337 -6.116 1.00 0.00 H new ATOM 0 HE ARG A 44 7.174 0.146 -8.574 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.893 -1.419 -6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.644 -1.948 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.155 -0.521 -10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.663 -1.441 -10.456 1.00 0.00 H new ATOM 624 N ASP A 45 4.628 2.652 -6.864 1.00 0.00 N ATOM 625 CA ASP A 45 5.100 4.010 -7.108 1.00 0.00 C ATOM 626 C ASP A 45 4.415 5.002 -6.167 1.00 0.00 C ATOM 627 O ASP A 45 4.872 6.135 -5.995 1.00 0.00 O ATOM 628 CB ASP A 45 4.824 4.389 -8.566 1.00 0.00 C ATOM 629 CG ASP A 45 5.418 5.729 -8.962 1.00 0.00 C ATOM 630 OD1 ASP A 45 6.642 5.791 -9.188 1.00 0.00 O ATOM 631 OD2 ASP A 45 4.657 6.714 -9.074 1.00 0.00 O ATOM 0 H ASP A 45 3.833 2.380 -7.442 1.00 0.00 H new ATOM 0 HA ASP A 45 6.172 4.050 -6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 45 5.227 3.614 -9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.747 4.415 -8.730 1.00 0.00 H new ATOM 636 N ASP A 46 3.322 4.568 -5.546 1.00 0.00 N ATOM 637 CA ASP A 46 2.536 5.443 -4.675 1.00 0.00 C ATOM 638 C ASP A 46 3.009 5.342 -3.230 1.00 0.00 C ATOM 639 O ASP A 46 2.953 6.314 -2.478 1.00 0.00 O ATOM 640 CB ASP A 46 1.048 5.102 -4.766 1.00 0.00 C ATOM 641 CG ASP A 46 0.189 6.021 -3.912 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.306 7.252 -4.061 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.607 5.510 -3.094 1.00 0.00 O ATOM 0 H ASP A 46 2.959 3.618 -5.628 1.00 0.00 H new ATOM 0 HA ASP A 46 2.681 6.469 -5.014 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.726 5.170 -5.805 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.895 4.070 -4.451 1.00 0.00 H new ATOM 648 N VAL A 47 3.480 4.165 -2.845 1.00 0.00 N ATOM 649 CA VAL A 47 4.028 3.975 -1.510 1.00 0.00 C ATOM 650 C VAL A 47 5.364 4.708 -1.400 1.00 0.00 C ATOM 651 O VAL A 47 6.117 4.783 -2.371 1.00 0.00 O ATOM 652 CB VAL A 47 4.209 2.475 -1.176 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.227 1.823 -2.097 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.605 2.279 0.281 1.00 0.00 C ATOM 0 H VAL A 47 3.494 3.332 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 47 3.323 4.387 -0.788 1.00 0.00 H new ATOM 0 HB VAL A 47 3.247 1.988 -1.336 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.331 0.770 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.891 1.910 -3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.190 2.321 -1.986 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.725 1.215 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.546 2.794 0.475 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.828 2.687 0.927 1.00 0.00 H new ATOM 664 N SER A 48 5.650 5.261 -0.232 1.00 0.00 N ATOM 665 CA SER A 48 6.850 6.060 -0.060 1.00 0.00 C ATOM 666 C SER A 48 7.545 5.736 1.261 1.00 0.00 C ATOM 667 O SER A 48 8.641 5.176 1.276 1.00 0.00 O ATOM 668 CB SER A 48 6.494 7.552 -0.129 1.00 0.00 C ATOM 669 OG SER A 48 7.651 8.369 -0.097 1.00 0.00 O ATOM 0 H SER A 48 5.072 5.172 0.604 1.00 0.00 H new ATOM 0 HA SER A 48 7.543 5.820 -0.866 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.934 7.750 -1.043 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.843 7.810 0.707 1.00 0.00 H new ATOM 0 HG SER A 48 7.387 9.312 -0.144 1.00 0.00 H new ATOM 675 N GLN A 49 6.900 6.068 2.368 1.00 0.00 N ATOM 676 CA GLN A 49 7.513 5.911 3.674 1.00 0.00 C ATOM 677 C GLN A 49 6.792 4.874 4.514 1.00 0.00 C ATOM 678 O GLN A 49 5.608 5.013 4.818 1.00 0.00 O ATOM 679 CB GLN A 49 7.532 7.252 4.416 1.00 0.00 C ATOM 680 CG GLN A 49 8.535 8.254 3.862 1.00 0.00 C ATOM 681 CD GLN A 49 9.957 8.022 4.353 1.00 0.00 C ATOM 682 OE1 GLN A 49 10.737 8.966 4.472 1.00 0.00 O ATOM 683 NE2 GLN A 49 10.302 6.781 4.650 1.00 0.00 N ATOM 0 H GLN A 49 5.953 6.447 2.387 1.00 0.00 H new ATOM 0 HA GLN A 49 8.534 5.566 3.515 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.535 7.692 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.758 7.071 5.467 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.522 8.205 2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.223 9.261 4.140 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.628 6.024 4.539 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.242 6.581 4.991 1.00 0.00 H new ATOM 692 N ILE A 50 7.509 3.830 4.875 1.00 0.00 N ATOM 693 CA ILE A 50 7.028 2.871 5.844 1.00 0.00 C ATOM 694 C ILE A 50 7.766 3.152 7.148 1.00 0.00 C ATOM 695 O ILE A 50 8.775 3.855 7.139 1.00 0.00 O ATOM 696 CB ILE A 50 7.296 1.415 5.378 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.714 1.186 3.976 1.00 0.00 C ATOM 698 CG2 ILE A 50 6.712 0.402 6.359 1.00 0.00 C ATOM 699 CD1 ILE A 50 5.212 1.375 3.896 1.00 0.00 C ATOM 0 H ILE A 50 8.437 3.624 4.506 1.00 0.00 H new ATOM 0 HA ILE A 50 5.950 2.970 5.969 1.00 0.00 H new ATOM 0 HB ILE A 50 8.376 1.270 5.344 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.194 1.871 3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.961 0.175 3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.917 -0.608 6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.167 0.541 7.340 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.635 0.549 6.435 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.877 1.196 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.720 0.671 4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.957 2.394 4.188 1.00 0.00 H new