USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 hydrogens (2 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 2 SER OG : rot 180:sc= 1.07 USER MOD Set 1.2: A 6 THR OG1 : rot 167:sc= 1.91 USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.177 (180deg=0.00087) USER MOD Single : A 3 ASN : amide:sc= 0.505 K(o=0.5,f=-6.6!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0165 K(o=-0.016,f=-0.96) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 1.25 (180deg=0.973) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 21 THR OG1 : rot 71:sc= 0.0701 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 70:sc= 0.132 USER MOD Single : A 26 ASN : amide:sc=-0.00811 X(o=-0.0081,f=-0.28) USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.13 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -53:sc= 0.348 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 18.472 23.485 14.549 1.00 0.00 N ATOM 2 CA CYS A 1 18.736 22.048 14.792 1.00 0.00 C ATOM 3 C CYS A 1 17.437 21.271 14.573 1.00 0.00 C ATOM 4 O CYS A 1 16.376 21.867 14.703 1.00 0.00 O ATOM 5 CB CYS A 1 19.358 21.827 16.180 1.00 0.00 C ATOM 6 SG CYS A 1 18.371 22.459 17.565 1.00 0.00 S ATOM 0 H1 CYS A 1 19.157 23.852 13.858 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.508 23.603 14.176 1.00 0.00 H new ATOM 0 H3 CYS A 1 18.565 24.011 15.442 1.00 0.00 H new ATOM 0 HA CYS A 1 19.475 21.670 14.085 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.519 20.759 16.325 1.00 0.00 H new ATOM 0 HB3 CYS A 1 20.338 22.303 16.203 1.00 0.00 H new ATOM 11 N SER A 2 17.497 19.984 14.212 1.00 0.00 N ATOM 12 CA SER A 2 16.301 19.158 13.920 1.00 0.00 C ATOM 13 C SER A 2 15.432 18.780 15.134 1.00 0.00 C ATOM 14 O SER A 2 14.228 19.014 15.106 1.00 0.00 O ATOM 15 CB SER A 2 16.700 17.922 13.104 1.00 0.00 C ATOM 16 OG SER A 2 17.767 17.221 13.714 1.00 0.00 O ATOM 0 H SER A 2 18.376 19.476 14.111 1.00 0.00 H new ATOM 0 HA SER A 2 15.647 19.801 13.330 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.840 17.260 13.000 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.991 18.227 12.099 1.00 0.00 H new ATOM 0 HG SER A 2 17.997 16.438 13.171 1.00 0.00 H new ATOM 22 N ASN A 3 15.995 18.181 16.187 1.00 0.00 N ATOM 23 CA ASN A 3 15.292 17.819 17.424 1.00 0.00 C ATOM 24 C ASN A 3 16.188 18.111 18.642 1.00 0.00 C ATOM 25 O ASN A 3 17.351 18.486 18.497 1.00 0.00 O ATOM 26 CB ASN A 3 14.784 16.362 17.351 1.00 0.00 C ATOM 27 CG ASN A 3 15.864 15.293 17.420 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.636 15.209 18.362 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.919 14.398 16.463 1.00 0.00 N ATOM 0 H ASN A 3 16.983 17.926 16.204 1.00 0.00 H new ATOM 0 HA ASN A 3 14.402 18.436 17.544 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.081 16.198 18.168 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.228 16.234 16.422 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.602 13.642 16.511 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.279 14.458 15.671 1.00 0.00 H new ATOM 36 N LEU A 4 15.665 17.968 19.873 1.00 0.00 N ATOM 37 CA LEU A 4 16.443 18.281 21.091 1.00 0.00 C ATOM 38 C LEU A 4 17.697 17.399 21.257 1.00 0.00 C ATOM 39 O LEU A 4 18.773 17.944 21.506 1.00 0.00 O ATOM 40 CB LEU A 4 15.555 18.281 22.335 1.00 0.00 C ATOM 41 CG LEU A 4 14.332 19.223 22.267 1.00 0.00 C ATOM 42 CD1 LEU A 4 13.640 19.292 23.632 1.00 0.00 C ATOM 43 CD2 LEU A 4 14.683 20.657 21.856 1.00 0.00 C ATOM 0 H LEU A 4 14.716 17.641 20.053 1.00 0.00 H new ATOM 0 HA LEU A 4 16.823 19.295 20.964 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.202 17.265 22.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.162 18.561 23.196 1.00 0.00 H new ATOM 0 HG LEU A 4 13.681 18.798 21.503 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.780 19.959 23.571 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.307 18.296 23.922 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.340 19.671 24.376 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.776 21.260 21.830 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.381 21.082 22.578 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.143 20.650 20.868 1.00 0.00 H new ATOM 55 N SER A 5 17.610 16.078 21.036 1.00 0.00 N ATOM 56 CA SER A 5 18.787 15.191 21.112 1.00 0.00 C ATOM 57 C SER A 5 19.827 15.566 20.040 1.00 0.00 C ATOM 58 O SER A 5 21.010 15.618 20.381 1.00 0.00 O ATOM 59 CB SER A 5 18.415 13.712 20.945 1.00 0.00 C ATOM 60 OG SER A 5 17.538 13.265 21.962 1.00 0.00 O ATOM 0 H SER A 5 16.740 15.599 20.804 1.00 0.00 H new ATOM 0 HA SER A 5 19.211 15.330 22.107 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.946 13.564 19.972 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.322 13.107 20.957 1.00 0.00 H new ATOM 0 HG SER A 5 17.325 12.319 21.818 1.00 0.00 H new ATOM 66 N THR A 6 19.434 15.833 18.782 1.00 0.00 N ATOM 67 CA THR A 6 20.387 16.255 17.764 1.00 0.00 C ATOM 68 C THR A 6 20.954 17.634 18.086 1.00 0.00 C ATOM 69 O THR A 6 22.104 17.915 17.745 1.00 0.00 O ATOM 70 CB THR A 6 19.821 16.206 16.323 1.00 0.00 C ATOM 71 OG1 THR A 6 18.636 16.952 16.232 1.00 0.00 O ATOM 72 CG2 THR A 6 19.535 14.768 15.897 1.00 0.00 C ATOM 0 H THR A 6 18.470 15.762 18.457 1.00 0.00 H new ATOM 0 HA THR A 6 21.197 15.526 17.790 1.00 0.00 H new ATOM 0 HB THR A 6 20.574 16.634 15.661 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.407 17.089 15.289 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.138 14.761 14.882 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.458 14.188 15.930 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.804 14.326 16.575 1.00 0.00 H new ATOM 80 N CYS A 7 20.205 18.501 18.788 1.00 0.00 N ATOM 81 CA CYS A 7 20.694 19.824 19.182 1.00 0.00 C ATOM 82 C CYS A 7 21.815 19.611 20.202 1.00 0.00 C ATOM 83 O CYS A 7 22.863 20.246 20.111 1.00 0.00 O ATOM 84 CB CYS A 7 19.543 20.698 19.741 1.00 0.00 C ATOM 85 SG CYS A 7 19.621 22.423 19.182 1.00 0.00 S ATOM 0 H CYS A 7 19.252 18.303 19.094 1.00 0.00 H new ATOM 0 HA CYS A 7 21.085 20.367 18.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.588 20.267 19.439 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.573 20.674 20.830 1.00 0.00 H new ATOM 90 N VAL A 8 21.632 18.680 21.160 1.00 0.00 N ATOM 91 CA VAL A 8 22.651 18.314 22.179 1.00 0.00 C ATOM 92 C VAL A 8 23.847 17.705 21.451 1.00 0.00 C ATOM 93 O VAL A 8 24.971 18.093 21.730 1.00 0.00 O ATOM 94 CB VAL A 8 22.081 17.378 23.256 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.169 16.843 24.195 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.059 18.113 24.132 1.00 0.00 C ATOM 0 H VAL A 8 20.764 18.152 21.254 1.00 0.00 H new ATOM 0 HA VAL A 8 22.970 19.206 22.719 1.00 0.00 H new ATOM 0 HB VAL A 8 21.618 16.551 22.717 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.717 16.186 24.939 1.00 0.00 H new ATOM 0 HG12 VAL A 8 23.906 16.284 23.617 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.659 17.677 24.697 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.669 17.430 24.887 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.541 18.959 24.622 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.239 18.473 23.510 1.00 0.00 H new ATOM 106 N LEU A 9 23.625 16.825 20.456 1.00 0.00 N ATOM 107 CA LEU A 9 24.669 16.195 19.619 1.00 0.00 C ATOM 108 C LEU A 9 25.482 17.317 18.941 1.00 0.00 C ATOM 109 O LEU A 9 26.710 17.278 18.909 1.00 0.00 O ATOM 110 CB LEU A 9 24.015 15.229 18.636 1.00 0.00 C ATOM 111 CG LEU A 9 24.983 14.288 17.909 1.00 0.00 C ATOM 112 CD1 LEU A 9 25.486 13.178 18.832 1.00 0.00 C ATOM 113 CD2 LEU A 9 24.246 13.638 16.739 1.00 0.00 C ATOM 0 H LEU A 9 22.684 16.522 20.203 1.00 0.00 H new ATOM 0 HA LEU A 9 25.364 15.600 20.212 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.283 14.627 19.174 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.467 15.807 17.892 1.00 0.00 H new ATOM 0 HG LEU A 9 25.837 14.874 17.569 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.170 12.530 18.283 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.007 13.619 19.681 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.640 12.592 19.191 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.922 12.965 16.212 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.393 13.074 17.115 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.897 14.411 16.055 1.00 0.00 H new ATOM 125 N GLY A 10 24.800 18.364 18.458 1.00 0.00 N ATOM 126 CA GLY A 10 25.391 19.538 17.801 1.00 0.00 C ATOM 127 C GLY A 10 26.275 20.272 18.836 1.00 0.00 C ATOM 128 O GLY A 10 27.394 20.671 18.509 1.00 0.00 O ATOM 0 H GLY A 10 23.783 18.419 18.516 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.986 19.233 16.940 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.609 20.201 17.430 1.00 0.00 H new ATOM 132 N LYS A 11 25.794 20.453 20.082 1.00 0.00 N ATOM 133 CA LYS A 11 26.556 21.087 21.174 1.00 0.00 C ATOM 134 C LYS A 11 27.814 20.246 21.488 1.00 0.00 C ATOM 135 O LYS A 11 28.858 20.836 21.713 1.00 0.00 O ATOM 136 CB LYS A 11 25.715 21.343 22.425 1.00 0.00 C ATOM 137 CG LYS A 11 24.658 22.437 22.203 1.00 0.00 C ATOM 138 CD LYS A 11 23.915 22.773 23.503 1.00 0.00 C ATOM 139 CE LYS A 11 22.800 23.783 23.206 1.00 0.00 C ATOM 140 NZ LYS A 11 22.142 24.265 24.442 1.00 0.00 N ATOM 0 H LYS A 11 24.857 20.160 20.360 1.00 0.00 H new ATOM 0 HA LYS A 11 26.865 22.074 20.830 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.221 20.418 22.723 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.369 21.634 23.247 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.138 23.335 21.815 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.943 22.106 21.449 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.494 21.867 23.939 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.609 23.186 24.235 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.215 24.632 22.662 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.057 23.321 22.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.395 24.945 24.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.723 23.459 24.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.845 24.729 25.051 1.00 0.00 H new ATOM 154 N LEU A 12 27.731 18.902 21.443 1.00 0.00 N ATOM 155 CA LEU A 12 28.900 18.042 21.692 1.00 0.00 C ATOM 156 C LEU A 12 29.943 18.370 20.597 1.00 0.00 C ATOM 157 O LEU A 12 31.106 18.613 20.915 1.00 0.00 O ATOM 158 CB LEU A 12 28.540 16.545 21.692 1.00 0.00 C ATOM 159 CG LEU A 12 27.630 16.079 22.850 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.276 14.610 22.655 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.301 16.231 24.214 1.00 0.00 C ATOM 0 H LEU A 12 26.871 18.393 21.238 1.00 0.00 H new ATOM 0 HA LEU A 12 29.301 18.242 22.686 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.048 16.308 20.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.464 15.967 21.724 1.00 0.00 H new ATOM 0 HG LEU A 12 26.740 16.708 22.833 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.634 14.279 23.471 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.752 14.485 21.707 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.188 14.014 22.647 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.621 15.890 24.994 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.212 15.633 24.240 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.550 17.279 24.382 1.00 0.00 H new ATOM 173 N SER A 13 29.505 18.436 19.333 1.00 0.00 N ATOM 174 CA SER A 13 30.378 18.792 18.197 1.00 0.00 C ATOM 175 C SER A 13 30.968 20.193 18.392 1.00 0.00 C ATOM 176 O SER A 13 32.131 20.396 18.092 1.00 0.00 O ATOM 177 CB SER A 13 29.638 18.704 16.858 1.00 0.00 C ATOM 178 OG SER A 13 29.314 17.342 16.593 1.00 0.00 O ATOM 0 H SER A 13 28.539 18.246 19.065 1.00 0.00 H new ATOM 0 HA SER A 13 31.191 18.066 18.170 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.731 19.307 16.890 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.260 19.105 16.058 1.00 0.00 H new ATOM 0 HG SER A 13 28.839 17.279 15.738 1.00 0.00 H new ATOM 184 N GLN A 14 30.208 21.126 18.973 1.00 0.00 N ATOM 185 CA GLN A 14 30.652 22.496 19.263 1.00 0.00 C ATOM 186 C GLN A 14 31.707 22.518 20.393 1.00 0.00 C ATOM 187 O GLN A 14 32.743 23.149 20.214 1.00 0.00 O ATOM 188 CB GLN A 14 29.443 23.379 19.628 1.00 0.00 C ATOM 189 CG GLN A 14 29.731 24.896 19.578 1.00 0.00 C ATOM 190 CD GLN A 14 29.776 25.436 18.149 1.00 0.00 C ATOM 191 OE1 GLN A 14 30.693 25.184 17.385 1.00 0.00 O ATOM 192 NE2 GLN A 14 28.794 26.201 17.722 1.00 0.00 N ATOM 0 H GLN A 14 29.246 20.948 19.262 1.00 0.00 H new ATOM 0 HA GLN A 14 31.123 22.898 18.366 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.623 23.153 18.946 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.105 23.117 20.631 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.963 25.427 20.140 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.683 25.098 20.070 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.016 26.426 18.342 1.00 0.00 H new ATOM 0 HE22 GLN A 14 28.811 26.569 16.771 1.00 0.00 H new ATOM 201 N GLU A 15 31.527 21.773 21.494 1.00 0.00 N ATOM 202 CA GLU A 15 32.549 21.682 22.560 1.00 0.00 C ATOM 203 C GLU A 15 33.821 21.020 22.002 1.00 0.00 C ATOM 204 O GLU A 15 34.925 21.460 22.309 1.00 0.00 O ATOM 205 CB GLU A 15 32.042 20.927 23.808 1.00 0.00 C ATOM 206 CG GLU A 15 30.892 21.592 24.593 1.00 0.00 C ATOM 207 CD GLU A 15 31.171 23.047 25.006 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.719 23.312 26.104 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.826 23.955 24.216 1.00 0.00 O ATOM 0 H GLU A 15 30.686 21.224 21.674 1.00 0.00 H new ATOM 0 HA GLU A 15 32.777 22.697 22.885 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.714 19.935 23.497 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.883 20.787 24.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.988 21.566 23.984 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.690 21.004 25.488 1.00 0.00 H new ATOM 216 N LEU A 16 33.681 20.000 21.144 1.00 0.00 N ATOM 217 CA LEU A 16 34.824 19.337 20.499 1.00 0.00 C ATOM 218 C LEU A 16 35.526 20.360 19.587 1.00 0.00 C ATOM 219 O LEU A 16 36.750 20.486 19.628 1.00 0.00 O ATOM 220 CB LEU A 16 34.363 18.111 19.687 1.00 0.00 C ATOM 221 CG LEU A 16 33.895 16.905 20.524 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.233 15.868 19.614 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.058 16.217 21.250 1.00 0.00 C ATOM 0 H LEU A 16 32.776 19.612 20.878 1.00 0.00 H new ATOM 0 HA LEU A 16 35.518 18.980 21.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.547 18.416 19.031 1.00 0.00 H new ATOM 0 HB3 LEU A 16 35.184 17.791 19.046 1.00 0.00 H new ATOM 0 HG LEU A 16 33.193 17.288 21.265 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.904 15.017 20.211 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.373 16.317 19.117 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.950 15.530 18.865 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.679 15.373 21.827 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.783 15.860 20.519 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.539 16.928 21.921 1.00 0.00 H new ATOM 235 N HIS A 17 34.762 21.156 18.830 1.00 0.00 N ATOM 236 CA HIS A 17 35.293 22.216 17.960 1.00 0.00 C ATOM 237 C HIS A 17 36.006 23.293 18.790 1.00 0.00 C ATOM 238 O HIS A 17 37.042 23.777 18.355 1.00 0.00 O ATOM 239 CB HIS A 17 34.206 22.772 17.046 1.00 0.00 C ATOM 240 CG HIS A 17 34.766 23.394 15.792 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.960 24.737 15.559 1.00 0.00 N ATOM 242 CD2 HIS A 17 35.152 22.718 14.665 1.00 0.00 C ATOM 243 CE1 HIS A 17 35.430 24.866 14.308 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.566 23.667 13.723 1.00 0.00 N ATOM 0 H HIS A 17 33.745 21.083 18.803 1.00 0.00 H new ATOM 0 HA HIS A 17 36.048 21.788 17.300 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.520 21.970 16.774 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.626 23.518 17.589 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.139 21.647 14.528 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.667 25.808 13.836 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.904 23.483 12.778 1.00 0.00 H new ATOM 252 N LYS A 18 35.520 23.639 20.001 1.00 0.00 N ATOM 253 CA LYS A 18 36.171 24.626 20.887 1.00 0.00 C ATOM 254 C LYS A 18 37.584 24.104 21.202 1.00 0.00 C ATOM 255 O LYS A 18 38.547 24.862 21.083 1.00 0.00 O ATOM 256 CB LYS A 18 35.411 24.839 22.223 1.00 0.00 C ATOM 257 CG LYS A 18 34.160 25.728 22.165 1.00 0.00 C ATOM 258 CD LYS A 18 33.501 25.773 23.558 1.00 0.00 C ATOM 259 CE LYS A 18 32.234 26.644 23.613 1.00 0.00 C ATOM 260 NZ LYS A 18 31.497 26.450 24.890 1.00 0.00 N ATOM 0 H LYS A 18 34.665 23.242 20.391 1.00 0.00 H new ATOM 0 HA LYS A 18 36.184 25.587 20.372 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.118 23.862 22.608 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.104 25.272 22.945 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.430 26.734 21.845 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.456 25.338 21.430 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.247 24.758 23.863 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.224 26.152 24.280 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.507 27.694 23.505 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.583 26.396 22.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.891 27.276 25.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.907 25.596 24.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.176 26.342 25.670 1.00 0.00 H new ATOM 274 N LEU A 19 37.704 22.822 21.575 1.00 0.00 N ATOM 275 CA LEU A 19 38.996 22.179 21.843 1.00 0.00 C ATOM 276 C LEU A 19 39.863 22.212 20.577 1.00 0.00 C ATOM 277 O LEU A 19 41.023 22.591 20.678 1.00 0.00 O ATOM 278 CB LEU A 19 38.807 20.737 22.357 1.00 0.00 C ATOM 279 CG LEU A 19 38.143 20.608 23.746 1.00 0.00 C ATOM 280 CD1 LEU A 19 37.888 19.128 24.058 1.00 0.00 C ATOM 281 CD2 LEU A 19 39.026 21.176 24.865 1.00 0.00 C ATOM 0 H LEU A 19 36.905 22.201 21.699 1.00 0.00 H new ATOM 0 HA LEU A 19 39.507 22.734 22.630 1.00 0.00 H new ATOM 0 HB2 LEU A 19 38.205 20.188 21.633 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.782 20.252 22.393 1.00 0.00 H new ATOM 0 HG LEU A 19 37.213 21.175 23.709 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.420 19.038 25.038 1.00 0.00 H new ATOM 0 HD12 LEU A 19 37.228 18.705 23.300 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.835 18.588 24.057 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.518 21.063 25.822 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.973 20.636 24.891 1.00 0.00 H new ATOM 0 HD23 LEU A 19 39.216 22.233 24.678 1.00 0.00 H new ATOM 293 N GLN A 20 39.319 21.880 19.400 1.00 0.00 N ATOM 294 CA GLN A 20 40.050 21.933 18.123 1.00 0.00 C ATOM 295 C GLN A 20 40.586 23.346 17.829 1.00 0.00 C ATOM 296 O GLN A 20 41.761 23.480 17.496 1.00 0.00 O ATOM 297 CB GLN A 20 39.188 21.412 16.961 1.00 0.00 C ATOM 298 CG GLN A 20 38.921 19.901 17.046 1.00 0.00 C ATOM 299 CD GLN A 20 38.051 19.385 15.903 1.00 0.00 C ATOM 300 OE1 GLN A 20 36.987 19.896 15.600 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.456 18.333 15.227 1.00 0.00 N ATOM 0 H GLN A 20 38.354 21.565 19.304 1.00 0.00 H new ATOM 0 HA GLN A 20 40.912 21.273 18.219 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.237 21.944 16.954 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.686 21.636 16.017 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.872 19.369 17.041 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.435 19.676 17.995 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.343 17.887 15.461 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.883 17.963 14.468 1.00 0.00 H new ATOM 310 N THR A 21 39.771 24.395 17.988 1.00 0.00 N ATOM 311 CA THR A 21 40.166 25.794 17.776 1.00 0.00 C ATOM 312 C THR A 21 41.347 26.147 18.689 1.00 0.00 C ATOM 313 O THR A 21 42.385 26.571 18.183 1.00 0.00 O ATOM 314 CB THR A 21 38.991 26.769 18.007 1.00 0.00 C ATOM 315 OG1 THR A 21 37.945 26.557 17.077 1.00 0.00 O ATOM 316 CG2 THR A 21 39.389 28.244 17.847 1.00 0.00 C ATOM 0 H THR A 21 38.797 24.294 18.274 1.00 0.00 H new ATOM 0 HA THR A 21 40.470 25.900 16.735 1.00 0.00 H new ATOM 0 HB THR A 21 38.675 26.568 19.031 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.494 25.710 17.279 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.519 28.877 18.022 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.168 28.491 18.568 1.00 0.00 H new ATOM 0 HG23 THR A 21 39.763 28.413 16.837 1.00 0.00 H new ATOM 324 N TYR A 22 41.227 25.969 20.014 1.00 0.00 N ATOM 325 CA TYR A 22 42.342 26.288 20.912 1.00 0.00 C ATOM 326 C TYR A 22 43.553 25.356 20.711 1.00 0.00 C ATOM 327 O TYR A 22 44.677 25.811 20.919 1.00 0.00 O ATOM 328 CB TYR A 22 41.844 26.443 22.357 1.00 0.00 C ATOM 329 CG TYR A 22 40.798 27.548 22.463 1.00 0.00 C ATOM 330 CD1 TYR A 22 41.128 28.860 22.061 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.480 27.243 22.848 1.00 0.00 C ATOM 332 CE1 TYR A 22 40.133 29.853 22.005 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.482 28.234 22.786 1.00 0.00 C ATOM 334 CZ TYR A 22 38.802 29.535 22.351 1.00 0.00 C ATOM 335 OH TYR A 22 37.820 30.471 22.249 1.00 0.00 O ATOM 0 H TYR A 22 40.390 25.615 20.476 1.00 0.00 H new ATOM 0 HA TYR A 22 42.746 27.264 20.644 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.418 25.501 22.701 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.685 26.670 23.012 1.00 0.00 H new ATOM 0 HD1 TYR A 22 42.147 29.102 21.796 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.234 26.249 23.191 1.00 0.00 H new ATOM 0 HE1 TYR A 22 40.387 30.857 21.698 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.468 27.996 23.073 1.00 0.00 H new ATOM 0 HH TYR A 22 36.965 30.080 22.527 1.00 0.00 H new ATOM 345 N LEU A 23 43.367 24.101 20.266 1.00 0.00 N ATOM 346 CA LEU A 23 44.481 23.184 19.985 1.00 0.00 C ATOM 347 C LEU A 23 45.222 23.702 18.745 1.00 0.00 C ATOM 348 O LEU A 23 46.446 23.618 18.683 1.00 0.00 O ATOM 349 CB LEU A 23 43.967 21.736 19.834 1.00 0.00 C ATOM 350 CG LEU A 23 45.085 20.683 19.763 1.00 0.00 C ATOM 351 CD1 LEU A 23 45.863 20.571 21.076 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.471 19.318 19.466 1.00 0.00 C ATOM 0 H LEU A 23 42.446 23.698 20.093 1.00 0.00 H new ATOM 0 HA LEU A 23 45.187 23.157 20.815 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.314 21.503 20.675 1.00 0.00 H new ATOM 0 HB3 LEU A 23 43.360 21.669 18.931 1.00 0.00 H new ATOM 0 HG LEU A 23 45.773 20.996 18.977 1.00 0.00 H new ATOM 0 HD11 LEU A 23 46.641 19.814 20.974 1.00 0.00 H new ATOM 0 HD12 LEU A 23 46.320 21.532 21.311 1.00 0.00 H new ATOM 0 HD13 LEU A 23 45.183 20.286 21.879 1.00 0.00 H new ATOM 0 HD21 LEU A 23 45.260 18.568 19.415 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.770 19.054 20.258 1.00 0.00 H new ATOM 0 HD23 LEU A 23 43.944 19.356 18.513 1.00 0.00 H new ATOM 364 N ALA A 24 44.508 24.293 17.770 1.00 0.00 N ATOM 365 CA ALA A 24 45.085 24.899 16.563 1.00 0.00 C ATOM 366 C ALA A 24 45.877 26.146 16.987 1.00 0.00 C ATOM 367 O ALA A 24 47.043 26.273 16.632 1.00 0.00 O ATOM 368 CB ALA A 24 43.985 25.213 15.554 1.00 0.00 C ATOM 0 H ALA A 24 43.491 24.363 17.803 1.00 0.00 H new ATOM 0 HA ALA A 24 45.767 24.210 16.066 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.425 25.662 14.664 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.470 24.293 15.279 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.273 25.909 15.997 1.00 0.00 H new ATOM 374 N THR A 25 45.321 26.968 17.885 1.00 0.00 N ATOM 375 CA THR A 25 46.003 28.175 18.421 1.00 0.00 C ATOM 376 C THR A 25 47.274 27.738 19.166 1.00 0.00 C ATOM 377 O THR A 25 48.327 28.342 18.986 1.00 0.00 O ATOM 378 CB THR A 25 45.094 28.964 19.373 1.00 0.00 C ATOM 379 OG1 THR A 25 43.900 29.312 18.719 1.00 0.00 O ATOM 380 CG2 THR A 25 45.725 30.274 19.856 1.00 0.00 C ATOM 0 H THR A 25 44.386 26.824 18.267 1.00 0.00 H new ATOM 0 HA THR A 25 46.254 28.828 17.586 1.00 0.00 H new ATOM 0 HB THR A 25 44.923 28.311 20.228 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.364 28.506 18.567 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.034 30.786 20.526 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.652 30.057 20.388 1.00 0.00 H new ATOM 0 HG23 THR A 25 45.939 30.912 18.999 1.00 0.00 H new ATOM 388 N ASN A 26 47.231 26.653 19.949 1.00 0.00 N ATOM 389 CA ASN A 26 48.359 26.088 20.687 1.00 0.00 C ATOM 390 C ASN A 26 49.466 25.570 19.730 1.00 0.00 C ATOM 391 O ASN A 26 50.614 25.988 19.849 1.00 0.00 O ATOM 392 CB ASN A 26 47.828 24.976 21.610 1.00 0.00 C ATOM 393 CG ASN A 26 48.946 24.230 22.329 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.564 23.335 21.778 1.00 0.00 O ATOM 395 ND2 ASN A 26 49.258 24.583 23.555 1.00 0.00 N ATOM 0 H ASN A 26 46.370 26.125 20.089 1.00 0.00 H new ATOM 0 HA ASN A 26 48.827 26.864 21.292 1.00 0.00 H new ATOM 0 HB2 ASN A 26 47.154 25.412 22.347 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.243 24.269 21.022 1.00 0.00 H new ATOM 0 HD21 ASN A 26 50.016 24.109 24.045 1.00 0.00 H new ATOM 0 HD22 ASN A 26 48.742 25.332 24.017 1.00 0.00 H new ATOM 402 N THR A 27 49.127 24.682 18.801 1.00 0.00 N ATOM 403 CA THR A 27 50.073 24.065 17.843 1.00 0.00 C ATOM 404 C THR A 27 50.606 25.041 16.781 1.00 0.00 C ATOM 405 O THR A 27 51.744 24.885 16.354 1.00 0.00 O ATOM 406 CB THR A 27 49.455 22.850 17.132 1.00 0.00 C ATOM 407 OG1 THR A 27 48.186 23.130 16.596 1.00 0.00 O ATOM 408 CG2 THR A 27 49.278 21.667 18.082 1.00 0.00 C ATOM 0 H THR A 27 48.168 24.356 18.680 1.00 0.00 H new ATOM 0 HA THR A 27 50.916 23.748 18.458 1.00 0.00 H new ATOM 0 HB THR A 27 50.155 22.606 16.333 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.525 23.163 17.319 1.00 0.00 H new ATOM 0 HG21 THR A 27 48.839 20.829 17.541 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.249 21.373 18.481 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.620 21.954 18.902 1.00 0.00 H new ATOM 416 N GLY A 28 49.849 26.078 16.410 1.00 0.00 N ATOM 417 CA GLY A 28 50.247 27.069 15.411 1.00 0.00 C ATOM 418 C GLY A 28 50.921 28.321 15.973 1.00 0.00 C ATOM 419 O GLY A 28 51.711 28.955 15.275 1.00 0.00 O ATOM 0 H GLY A 28 48.925 26.254 16.804 1.00 0.00 H new ATOM 0 HA2 GLY A 28 50.927 26.596 14.703 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.363 27.372 14.850 1.00 0.00 H new ATOM 423 N SER A 29 50.633 28.705 17.221 1.00 0.00 N ATOM 424 CA SER A 29 51.188 29.921 17.850 1.00 0.00 C ATOM 425 C SER A 29 51.637 29.708 19.298 1.00 0.00 C ATOM 426 O SER A 29 52.733 30.116 19.663 1.00 0.00 O ATOM 427 CB SER A 29 50.167 31.070 17.784 1.00 0.00 C ATOM 428 OG SER A 29 49.578 31.193 16.504 1.00 0.00 O ATOM 0 H SER A 29 50.005 28.182 17.831 1.00 0.00 H new ATOM 0 HA SER A 29 52.080 30.179 17.279 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.386 30.902 18.526 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.660 32.006 18.046 1.00 0.00 H new ATOM 0 HG SER A 29 48.936 31.933 16.509 1.00 0.00 H new ATOM 434 N GLY A 30 50.810 29.074 20.142 1.00 0.00 N ATOM 435 CA GLY A 30 51.066 28.825 21.572 1.00 0.00 C ATOM 436 C GLY A 30 52.311 28.000 21.924 1.00 0.00 C ATOM 437 O GLY A 30 52.680 27.971 23.096 1.00 0.00 O ATOM 0 H GLY A 30 49.909 28.706 19.837 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.145 29.789 22.075 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.195 28.319 21.989 1.00 0.00 H new ATOM 441 N THR A 31 52.919 27.324 20.950 1.00 0.00 N ATOM 442 CA THR A 31 54.156 26.541 21.100 1.00 0.00 C ATOM 443 C THR A 31 55.273 26.975 20.138 1.00 0.00 C ATOM 444 O THR A 31 56.391 27.165 20.627 1.00 0.00 O ATOM 445 CB THR A 31 53.914 25.010 21.090 1.00 0.00 C ATOM 446 OG1 THR A 31 53.069 24.588 20.047 1.00 0.00 O ATOM 447 CG2 THR A 31 53.269 24.534 22.389 1.00 0.00 C ATOM 0 H THR A 31 52.554 27.303 19.998 1.00 0.00 H new ATOM 0 HA THR A 31 54.523 26.777 22.099 1.00 0.00 H new ATOM 0 HB THR A 31 54.907 24.580 20.957 1.00 0.00 H new ATOM 0 HG1 THR A 31 52.234 25.101 20.074 1.00 0.00 H new ATOM 0 HG21 THR A 31 53.115 23.456 22.345 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.922 24.773 23.228 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.309 25.033 22.523 1.00 0.00 H new ATOM 455 N PRO A 32 55.063 27.208 18.817 1.00 0.00 N ATOM 456 CA PRO A 32 56.129 27.690 17.923 1.00 0.00 C ATOM 457 C PRO A 32 56.527 29.177 18.126 1.00 0.00 C ATOM 458 O PRO A 32 57.578 29.565 17.622 1.00 0.00 O ATOM 459 CB PRO A 32 55.610 27.514 16.488 1.00 0.00 C ATOM 460 CG PRO A 32 54.397 26.601 16.646 1.00 0.00 C ATOM 461 CD PRO A 32 53.860 27.014 18.017 1.00 0.00 C ATOM 0 HA PRO A 32 57.028 27.114 18.142 1.00 0.00 H new ATOM 0 HB2 PRO A 32 55.335 28.470 16.042 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.365 27.067 15.842 1.00 0.00 H new ATOM 0 HG2 PRO A 32 53.663 26.759 15.856 1.00 0.00 H new ATOM 0 HG3 PRO A 32 54.674 25.547 16.617 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.268 27.927 17.956 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.216 26.245 18.443 1.00 0.00 H new HETATM 469 N NH2 A 33 55.741 29.985 18.848 1.00 0.00 N TER 472 NH2 A 33