USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 14 GLN : amide:sc= 0.693 K(o=1.6,f=-0.76) USER MOD Set 1.2: A 17 HIS : no HE2:sc= 0.909 K(o=1.6,f=-5.3!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : 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 79:sc= 1.2 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= 1.32 (180deg=1.15) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 THR OG1 : rot 63:sc= 0.413 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 74:sc= 0.293 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.13 USER MOD Single : A 29 SER OG : rot -13:sc= 0.499 USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 4 15.532 17.142 20.026 1.00 0.00 N ATOM 37 CA LEU A 4 16.231 17.533 21.254 1.00 0.00 C ATOM 38 C LEU A 4 17.672 16.997 21.297 1.00 0.00 C ATOM 39 O LEU A 4 18.614 17.768 21.482 1.00 0.00 O ATOM 40 CB LEU A 4 15.379 17.066 22.455 1.00 0.00 C ATOM 41 CG LEU A 4 15.957 17.389 23.846 1.00 0.00 C ATOM 42 CD1 LEU A 4 16.135 18.893 24.073 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.008 16.857 24.922 1.00 0.00 C ATOM 0 HA LEU A 4 16.339 18.617 21.292 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.392 17.522 22.377 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.239 15.988 22.381 1.00 0.00 H new ATOM 0 HG LEU A 4 16.937 16.915 23.903 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.545 19.065 25.068 1.00 0.00 H new ATOM 0 HD12 LEU A 4 16.818 19.296 23.325 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.169 19.391 23.988 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.413 17.083 25.908 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.032 17.330 24.813 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.902 15.778 24.812 1.00 0.00 H new ATOM 55 N SER A 5 17.852 15.685 21.093 1.00 0.00 N ATOM 56 CA SER A 5 19.161 15.033 21.057 1.00 0.00 C ATOM 57 C SER A 5 20.067 15.585 19.955 1.00 0.00 C ATOM 58 O SER A 5 21.239 15.826 20.236 1.00 0.00 O ATOM 59 CB SER A 5 19.006 13.516 20.926 1.00 0.00 C ATOM 60 OG SER A 5 18.164 13.013 21.948 1.00 0.00 O ATOM 0 H SER A 5 17.076 15.039 20.946 1.00 0.00 H new ATOM 0 HA SER A 5 19.651 15.257 22.005 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.589 13.270 19.949 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.984 13.038 20.984 1.00 0.00 H new ATOM 0 HG SER A 5 18.074 12.042 21.849 1.00 0.00 H new ATOM 66 N THR A 6 19.577 15.827 18.722 1.00 0.00 N ATOM 67 CA THR A 6 20.427 16.430 17.672 1.00 0.00 C ATOM 68 C THR A 6 20.836 17.861 18.026 1.00 0.00 C ATOM 69 O THR A 6 21.972 18.246 17.728 1.00 0.00 O ATOM 70 CB THR A 6 19.884 16.321 16.237 1.00 0.00 C ATOM 71 OG1 THR A 6 18.606 16.892 16.059 1.00 0.00 O ATOM 72 CG2 THR A 6 19.805 14.856 15.812 1.00 0.00 C ATOM 0 H THR A 6 18.621 15.621 18.432 1.00 0.00 H new ATOM 0 HA THR A 6 21.323 15.810 17.661 1.00 0.00 H new ATOM 0 HB THR A 6 20.587 16.883 15.622 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.328 16.787 15.125 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.419 14.793 14.795 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.800 14.412 15.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.140 14.317 16.486 1.00 0.00 H new ATOM 80 N CYS A 7 20.007 18.615 18.781 1.00 0.00 N ATOM 81 CA CYS A 7 20.377 19.963 19.218 1.00 0.00 C ATOM 82 C CYS A 7 21.524 19.847 20.252 1.00 0.00 C ATOM 83 O CYS A 7 22.486 20.628 20.202 1.00 0.00 O ATOM 84 CB CYS A 7 19.169 20.693 19.835 1.00 0.00 C ATOM 85 SG CYS A 7 18.433 21.941 18.766 1.00 0.00 S ATOM 0 H CYS A 7 19.086 18.309 19.094 1.00 0.00 H new ATOM 0 HA CYS A 7 20.708 20.545 18.358 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.407 19.957 20.093 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.482 21.167 20.765 1.00 0.00 H new ATOM 0 HG CYS A 7 17.426 22.494 19.374 1.00 0.00 H new ATOM 90 N VAL A 8 21.456 18.873 21.186 1.00 0.00 N ATOM 91 CA VAL A 8 22.521 18.610 22.198 1.00 0.00 C ATOM 92 C VAL A 8 23.800 18.186 21.444 1.00 0.00 C ATOM 93 O VAL A 8 24.878 18.698 21.748 1.00 0.00 O ATOM 94 CB VAL A 8 22.079 17.558 23.249 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.212 17.228 24.211 1.00 0.00 C ATOM 96 CG2 VAL A 8 20.925 18.095 24.081 1.00 0.00 C ATOM 0 H VAL A 8 20.660 18.240 21.265 1.00 0.00 H new ATOM 0 HA VAL A 8 22.720 19.517 22.769 1.00 0.00 H new ATOM 0 HB VAL A 8 21.783 16.665 22.699 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.871 16.488 24.935 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.058 16.826 23.653 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.520 18.133 24.735 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.626 17.346 24.814 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.240 19.002 24.597 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.081 18.322 23.429 1.00 0.00 H new ATOM 106 N LEU A 9 23.657 17.331 20.424 1.00 0.00 N ATOM 107 CA LEU A 9 24.773 16.822 19.615 1.00 0.00 C ATOM 108 C LEU A 9 25.420 17.996 18.842 1.00 0.00 C ATOM 109 O LEU A 9 26.637 18.063 18.675 1.00 0.00 O ATOM 110 CB LEU A 9 24.264 15.735 18.665 1.00 0.00 C ATOM 111 CG LEU A 9 25.312 15.078 17.759 1.00 0.00 C ATOM 112 CD1 LEU A 9 26.407 14.379 18.548 1.00 0.00 C ATOM 113 CD2 LEU A 9 24.618 14.043 16.878 1.00 0.00 C ATOM 0 H LEU A 9 22.750 16.968 20.133 1.00 0.00 H new ATOM 0 HA LEU A 9 25.533 16.377 20.257 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.790 14.955 19.261 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.489 16.169 18.033 1.00 0.00 H new ATOM 0 HG LEU A 9 25.776 15.867 17.167 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.123 13.931 17.859 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.918 15.104 19.181 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.966 13.600 19.171 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.352 13.567 16.228 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.147 13.287 17.507 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.859 14.534 16.269 1.00 0.00 H new ATOM 125 N GLY A 10 24.632 19.029 18.517 1.00 0.00 N ATOM 126 CA GLY A 10 25.073 20.279 17.840 1.00 0.00 C ATOM 127 C GLY A 10 25.908 21.084 18.821 1.00 0.00 C ATOM 128 O GLY A 10 27.042 21.426 18.492 1.00 0.00 O ATOM 0 H GLY A 10 23.633 19.028 18.721 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.656 20.043 16.950 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.210 20.858 17.512 1.00 0.00 H new ATOM 132 N LYS A 11 25.412 21.305 20.042 1.00 0.00 N ATOM 133 CA LYS A 11 26.155 22.013 21.110 1.00 0.00 C ATOM 134 C LYS A 11 27.479 21.289 21.373 1.00 0.00 C ATOM 135 O LYS A 11 28.526 21.922 21.406 1.00 0.00 O ATOM 136 CB LYS A 11 25.344 22.141 22.411 1.00 0.00 C ATOM 137 CG LYS A 11 24.135 23.095 22.358 1.00 0.00 C ATOM 138 CD LYS A 11 23.534 23.255 23.768 1.00 0.00 C ATOM 139 CE LYS A 11 22.287 24.154 23.792 1.00 0.00 C ATOM 140 NZ LYS A 11 21.773 24.344 25.181 1.00 0.00 N ATOM 0 H LYS A 11 24.481 21.000 20.327 1.00 0.00 H new ATOM 0 HA LYS A 11 26.347 23.028 20.763 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.989 21.150 22.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.014 22.478 23.202 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.443 24.067 21.972 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.382 22.705 21.674 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.274 22.272 24.159 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.289 23.673 24.433 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.529 25.124 23.357 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.507 23.712 23.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.932 24.955 25.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.519 23.421 25.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.509 24.789 25.766 1.00 0.00 H new ATOM 154 N LEU A 12 27.436 19.963 21.529 1.00 0.00 N ATOM 155 CA LEU A 12 28.607 19.111 21.743 1.00 0.00 C ATOM 156 C LEU A 12 29.603 19.255 20.571 1.00 0.00 C ATOM 157 O LEU A 12 30.806 19.342 20.795 1.00 0.00 O ATOM 158 CB LEU A 12 28.183 17.635 21.916 1.00 0.00 C ATOM 159 CG LEU A 12 27.556 17.314 23.280 1.00 0.00 C ATOM 160 CD1 LEU A 12 26.880 15.943 23.226 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.607 17.269 24.391 1.00 0.00 C ATOM 0 H LEU A 12 26.561 19.439 21.509 1.00 0.00 H new ATOM 0 HA LEU A 12 29.103 19.434 22.658 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.470 17.380 21.132 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.056 16.999 21.772 1.00 0.00 H new ATOM 0 HG LEU A 12 26.836 18.103 23.498 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.436 15.718 24.196 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.101 15.951 22.463 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.620 15.182 22.981 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.123 17.039 25.340 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.344 16.499 24.163 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.103 18.237 24.462 1.00 0.00 H new ATOM 173 N SER A 13 29.112 19.272 19.324 1.00 0.00 N ATOM 174 CA SER A 13 29.959 19.473 18.130 1.00 0.00 C ATOM 175 C SER A 13 30.657 20.847 18.186 1.00 0.00 C ATOM 176 O SER A 13 31.841 20.927 17.852 1.00 0.00 O ATOM 177 CB SER A 13 29.145 19.337 16.815 1.00 0.00 C ATOM 178 OG SER A 13 28.550 18.047 16.715 1.00 0.00 O ATOM 0 H SER A 13 28.122 19.148 19.110 1.00 0.00 H new ATOM 0 HA SER A 13 30.716 18.689 18.133 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.370 20.103 16.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.798 19.508 15.959 1.00 0.00 H new ATOM 0 HG SER A 13 27.746 18.013 17.274 1.00 0.00 H new ATOM 184 N GLN A 14 29.935 21.911 18.612 1.00 0.00 N ATOM 185 CA GLN A 14 30.507 23.253 18.743 1.00 0.00 C ATOM 186 C GLN A 14 31.538 23.293 19.897 1.00 0.00 C ATOM 187 O GLN A 14 32.610 23.867 19.710 1.00 0.00 O ATOM 188 CB GLN A 14 29.380 24.296 18.891 1.00 0.00 C ATOM 189 CG GLN A 14 29.888 25.734 18.805 1.00 0.00 C ATOM 190 CD GLN A 14 30.441 26.113 17.435 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.612 25.960 17.134 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.640 26.661 16.556 1.00 0.00 N ATOM 0 H GLN A 14 28.950 21.854 18.870 1.00 0.00 H new ATOM 0 HA GLN A 14 31.055 23.511 17.837 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.635 24.132 18.113 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.879 24.149 19.848 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.073 26.413 19.057 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.667 25.879 19.553 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.655 26.801 16.781 1.00 0.00 H new ATOM 0 HE22 GLN A 14 30.001 26.948 15.646 1.00 0.00 H new ATOM 201 N GLU A 15 31.275 22.632 21.042 1.00 0.00 N ATOM 202 CA GLU A 15 32.261 22.570 22.154 1.00 0.00 C ATOM 203 C GLU A 15 33.502 21.787 21.691 1.00 0.00 C ATOM 204 O GLU A 15 34.640 22.187 21.972 1.00 0.00 O ATOM 205 CB GLU A 15 31.664 21.911 23.416 1.00 0.00 C ATOM 206 CG GLU A 15 30.625 22.748 24.167 1.00 0.00 C ATOM 207 CD GLU A 15 31.217 23.984 24.872 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.647 23.872 26.047 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.213 25.071 24.247 1.00 0.00 O ATOM 0 H GLU A 15 30.402 22.138 21.226 1.00 0.00 H new ATOM 0 HA GLU A 15 32.538 23.591 22.418 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.204 20.966 23.128 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.478 21.674 24.101 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.858 23.074 23.465 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.132 22.119 24.908 1.00 0.00 H new ATOM 216 N LEU A 16 33.323 20.708 20.879 1.00 0.00 N ATOM 217 CA LEU A 16 34.408 19.903 20.308 1.00 0.00 C ATOM 218 C LEU A 16 35.199 20.756 19.307 1.00 0.00 C ATOM 219 O LEU A 16 36.422 20.758 19.338 1.00 0.00 O ATOM 220 CB LEU A 16 33.858 18.633 19.649 1.00 0.00 C ATOM 221 CG LEU A 16 34.949 17.584 19.394 1.00 0.00 C ATOM 222 CD1 LEU A 16 35.278 16.811 20.669 1.00 0.00 C ATOM 223 CD2 LEU A 16 34.493 16.573 18.344 1.00 0.00 C ATOM 0 H LEU A 16 32.397 20.378 20.606 1.00 0.00 H new ATOM 0 HA LEU A 16 35.079 19.585 21.106 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.086 18.202 20.286 1.00 0.00 H new ATOM 0 HB3 LEU A 16 33.382 18.895 18.704 1.00 0.00 H new ATOM 0 HG LEU A 16 35.831 18.122 19.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.054 16.075 20.458 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.632 17.503 21.433 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.383 16.302 21.027 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.282 15.839 18.179 1.00 0.00 H new ATOM 0 HD22 LEU A 16 33.593 16.067 18.693 1.00 0.00 H new ATOM 0 HD23 LEU A 16 34.278 17.091 17.409 1.00 0.00 H new ATOM 235 N HIS A 17 34.513 21.561 18.489 1.00 0.00 N ATOM 236 CA HIS A 17 35.130 22.491 17.554 1.00 0.00 C ATOM 237 C HIS A 17 35.950 23.534 18.313 1.00 0.00 C ATOM 238 O HIS A 17 37.116 23.733 17.979 1.00 0.00 O ATOM 239 CB HIS A 17 34.042 23.116 16.658 1.00 0.00 C ATOM 240 CG HIS A 17 34.538 24.194 15.731 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.000 25.457 15.634 1.00 0.00 N ATOM 242 CD2 HIS A 17 35.593 24.115 14.861 1.00 0.00 C ATOM 243 CE1 HIS A 17 34.721 26.130 14.714 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.699 25.353 14.215 1.00 0.00 N ATOM 0 H HIS A 17 33.494 21.580 18.462 1.00 0.00 H new ATOM 0 HA HIS A 17 35.825 21.965 16.900 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.582 22.327 16.063 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.261 23.533 17.294 1.00 0.00 H new ATOM 0 HD1 HIS A 17 33.204 25.817 16.160 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.227 23.255 14.702 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.538 27.153 14.419 1.00 0.00 H new ATOM 252 N LYS A 18 35.411 24.158 19.382 1.00 0.00 N ATOM 253 CA LYS A 18 36.139 25.130 20.223 1.00 0.00 C ATOM 254 C LYS A 18 37.449 24.530 20.742 1.00 0.00 C ATOM 255 O LYS A 18 38.489 25.170 20.620 1.00 0.00 O ATOM 256 CB LYS A 18 35.272 25.606 21.412 1.00 0.00 C ATOM 257 CG LYS A 18 34.117 26.570 21.079 1.00 0.00 C ATOM 258 CD LYS A 18 33.285 26.822 22.354 1.00 0.00 C ATOM 259 CE LYS A 18 31.968 27.578 22.100 1.00 0.00 C ATOM 260 NZ LYS A 18 31.112 27.594 23.319 1.00 0.00 N ATOM 0 H LYS A 18 34.451 24.000 19.687 1.00 0.00 H new ATOM 0 HA LYS A 18 36.369 25.992 19.597 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.852 24.727 21.901 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.925 26.093 22.137 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.511 27.511 20.696 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.487 26.146 20.297 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.058 25.865 22.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.888 27.390 23.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.186 28.601 21.792 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.428 27.107 21.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.110 27.606 23.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.302 26.745 23.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.325 28.442 23.882 1.00 0.00 H new ATOM 274 N LEU A 19 37.418 23.304 21.297 1.00 0.00 N ATOM 275 CA LEU A 19 38.659 22.657 21.761 1.00 0.00 C ATOM 276 C LEU A 19 39.586 22.296 20.584 1.00 0.00 C ATOM 277 O LEU A 19 40.795 22.439 20.723 1.00 0.00 O ATOM 278 CB LEU A 19 38.405 21.552 22.812 1.00 0.00 C ATOM 279 CG LEU A 19 37.663 20.281 22.379 1.00 0.00 C ATOM 280 CD1 LEU A 19 38.572 19.239 21.720 1.00 0.00 C ATOM 281 CD2 LEU A 19 37.015 19.617 23.600 1.00 0.00 C ATOM 0 H LEU A 19 36.570 22.753 21.433 1.00 0.00 H new ATOM 0 HA LEU A 19 39.236 23.385 22.330 1.00 0.00 H new ATOM 0 HB2 LEU A 19 39.372 21.250 23.214 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.844 21.999 23.633 1.00 0.00 H new ATOM 0 HG LEU A 19 36.923 20.603 21.646 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.982 18.367 21.439 1.00 0.00 H new ATOM 0 HD12 LEU A 19 39.032 19.668 20.830 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.351 18.940 22.422 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.489 18.715 23.287 1.00 0.00 H new ATOM 0 HD22 LEU A 19 37.787 19.355 24.324 1.00 0.00 H new ATOM 0 HD23 LEU A 19 36.308 20.309 24.058 1.00 0.00 H new ATOM 293 N GLN A 20 39.061 21.911 19.413 1.00 0.00 N ATOM 294 CA GLN A 20 39.887 21.612 18.222 1.00 0.00 C ATOM 295 C GLN A 20 40.603 22.903 17.770 1.00 0.00 C ATOM 296 O GLN A 20 41.799 22.866 17.484 1.00 0.00 O ATOM 297 CB GLN A 20 39.036 21.035 17.086 1.00 0.00 C ATOM 298 CG GLN A 20 38.658 19.569 17.317 1.00 0.00 C ATOM 299 CD GLN A 20 37.608 19.041 16.346 1.00 0.00 C ATOM 300 OE1 GLN A 20 36.803 19.746 15.774 1.00 0.00 O ATOM 301 NE2 GLN A 20 37.534 17.754 16.106 1.00 0.00 N ATOM 0 H GLN A 20 38.059 21.797 19.259 1.00 0.00 H new ATOM 0 HA GLN A 20 40.628 20.857 18.484 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.127 21.628 16.981 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.583 21.121 16.147 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.555 18.956 17.235 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.286 19.456 18.335 1.00 0.00 H new ATOM 0 HE21 GLN A 20 38.185 17.113 16.559 1.00 0.00 H new ATOM 0 HE22 GLN A 20 36.825 17.394 15.467 1.00 0.00 H new ATOM 310 N THR A 21 39.931 24.060 17.851 1.00 0.00 N ATOM 311 CA THR A 21 40.504 25.378 17.514 1.00 0.00 C ATOM 312 C THR A 21 41.636 25.646 18.514 1.00 0.00 C ATOM 313 O THR A 21 42.718 26.044 18.086 1.00 0.00 O ATOM 314 CB THR A 21 39.445 26.504 17.612 1.00 0.00 C ATOM 315 OG1 THR A 21 38.318 26.243 16.802 1.00 0.00 O ATOM 316 CG2 THR A 21 39.997 27.865 17.172 1.00 0.00 C ATOM 0 H THR A 21 38.959 24.111 18.157 1.00 0.00 H new ATOM 0 HA THR A 21 40.868 25.368 16.487 1.00 0.00 H new ATOM 0 HB THR A 21 39.165 26.531 18.665 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.876 25.424 17.110 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.216 28.620 17.259 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.839 28.139 17.808 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.329 27.805 16.136 1.00 0.00 H new ATOM 324 N TYR A 22 41.420 25.385 19.820 1.00 0.00 N ATOM 325 CA TYR A 22 42.460 25.553 20.851 1.00 0.00 C ATOM 326 C TYR A 22 43.703 24.695 20.536 1.00 0.00 C ATOM 327 O TYR A 22 44.807 25.228 20.654 1.00 0.00 O ATOM 328 CB TYR A 22 41.892 25.212 22.230 1.00 0.00 C ATOM 329 CG TYR A 22 41.575 26.416 23.090 1.00 0.00 C ATOM 330 CD1 TYR A 22 42.612 27.047 23.807 1.00 0.00 C ATOM 331 CD2 TYR A 22 40.249 26.872 23.218 1.00 0.00 C ATOM 332 CE1 TYR A 22 42.324 28.125 24.668 1.00 0.00 C ATOM 333 CE2 TYR A 22 39.960 27.953 24.073 1.00 0.00 C ATOM 334 CZ TYR A 22 40.993 28.570 24.807 1.00 0.00 C ATOM 335 OH TYR A 22 40.696 29.599 25.642 1.00 0.00 O ATOM 0 H TYR A 22 40.527 25.055 20.185 1.00 0.00 H new ATOM 0 HA TYR A 22 42.777 26.596 20.854 1.00 0.00 H new ATOM 0 HB2 TYR A 22 40.983 24.624 22.100 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.607 24.581 22.758 1.00 0.00 H new ATOM 0 HD1 TYR A 22 43.630 26.703 23.696 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.456 26.394 22.662 1.00 0.00 H new ATOM 0 HE1 TYR A 22 43.118 28.608 25.218 1.00 0.00 H new ATOM 0 HE2 TYR A 22 38.945 28.310 24.166 1.00 0.00 H new ATOM 0 HH TYR A 22 39.732 29.775 25.615 1.00 0.00 H new ATOM 345 N LEU A 23 43.542 23.435 20.084 1.00 0.00 N ATOM 346 CA LEU A 23 44.678 22.572 19.708 1.00 0.00 C ATOM 347 C LEU A 23 45.465 23.190 18.533 1.00 0.00 C ATOM 348 O LEU A 23 46.701 23.240 18.577 1.00 0.00 O ATOM 349 CB LEU A 23 44.216 21.151 19.351 1.00 0.00 C ATOM 350 CG LEU A 23 43.515 20.336 20.454 1.00 0.00 C ATOM 351 CD1 LEU A 23 43.201 18.936 19.913 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.354 20.194 21.727 1.00 0.00 C ATOM 0 H LEU A 23 42.631 22.991 19.970 1.00 0.00 H new ATOM 0 HA LEU A 23 45.336 22.501 20.574 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.537 21.221 18.501 1.00 0.00 H new ATOM 0 HB3 LEU A 23 45.087 20.587 19.018 1.00 0.00 H new ATOM 0 HG LEU A 23 42.608 20.877 20.724 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.704 18.350 20.686 1.00 0.00 H new ATOM 0 HD12 LEU A 23 42.547 19.020 19.045 1.00 0.00 H new ATOM 0 HD13 LEU A 23 44.128 18.442 19.623 1.00 0.00 H new ATOM 0 HD21 LEU A 23 43.802 19.609 22.463 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.291 19.689 21.491 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.567 21.182 22.134 1.00 0.00 H new ATOM 364 N ALA A 24 44.751 23.699 17.518 1.00 0.00 N ATOM 365 CA ALA A 24 45.347 24.369 16.364 1.00 0.00 C ATOM 366 C ALA A 24 46.138 25.621 16.786 1.00 0.00 C ATOM 367 O ALA A 24 47.325 25.737 16.490 1.00 0.00 O ATOM 368 CB ALA A 24 44.255 24.695 15.339 1.00 0.00 C ATOM 0 H ALA A 24 43.733 23.654 17.480 1.00 0.00 H new ATOM 0 HA ALA A 24 46.066 23.697 15.896 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.701 25.195 14.479 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.774 23.772 15.014 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.512 25.350 15.794 1.00 0.00 H new ATOM 374 N THR A 25 45.556 26.495 17.615 1.00 0.00 N ATOM 375 CA THR A 25 46.217 27.701 18.127 1.00 0.00 C ATOM 376 C THR A 25 47.444 27.334 18.953 1.00 0.00 C ATOM 377 O THR A 25 48.512 27.917 18.768 1.00 0.00 O ATOM 378 CB THR A 25 45.256 28.567 18.961 1.00 0.00 C ATOM 379 OG1 THR A 25 44.061 28.792 18.253 1.00 0.00 O ATOM 380 CG2 THR A 25 45.828 29.955 19.262 1.00 0.00 C ATOM 0 H THR A 25 44.600 26.383 17.954 1.00 0.00 H new ATOM 0 HA THR A 25 46.533 28.288 17.265 1.00 0.00 H new ATOM 0 HB THR A 25 45.094 28.017 19.888 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.521 27.974 18.254 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.110 30.524 19.852 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.758 29.852 19.822 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.024 30.478 18.326 1.00 0.00 H new ATOM 388 N ASN A 26 47.334 26.340 19.842 1.00 0.00 N ATOM 389 CA ASN A 26 48.426 25.883 20.699 1.00 0.00 C ATOM 390 C ASN A 26 49.610 25.298 19.898 1.00 0.00 C ATOM 391 O ASN A 26 50.761 25.591 20.224 1.00 0.00 O ATOM 392 CB ASN A 26 47.886 24.873 21.736 1.00 0.00 C ATOM 393 CG ASN A 26 48.885 24.655 22.869 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.201 25.562 23.619 1.00 0.00 O ATOM 395 ND2 ASN A 26 49.412 23.460 23.040 1.00 0.00 N ATOM 0 H ASN A 26 46.466 25.823 19.986 1.00 0.00 H new ATOM 0 HA ASN A 26 48.825 26.752 21.223 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.943 25.237 22.144 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.675 23.922 21.246 1.00 0.00 H new ATOM 0 HD21 ASN A 26 50.079 23.300 23.795 1.00 0.00 H new ATOM 0 HD22 ASN A 26 49.153 22.695 22.417 1.00 0.00 H new ATOM 402 N THR A 27 49.334 24.495 18.867 1.00 0.00 N ATOM 403 CA THR A 27 50.349 23.902 17.989 1.00 0.00 C ATOM 404 C THR A 27 50.955 24.917 17.008 1.00 0.00 C ATOM 405 O THR A 27 52.141 24.822 16.727 1.00 0.00 O ATOM 406 CB THR A 27 49.810 22.688 17.174 1.00 0.00 C ATOM 407 OG1 THR A 27 48.565 22.951 16.577 1.00 0.00 O ATOM 408 CG2 THR A 27 49.626 21.455 18.068 1.00 0.00 C ATOM 0 H THR A 27 48.381 24.233 18.614 1.00 0.00 H new ATOM 0 HA THR A 27 51.127 23.556 18.670 1.00 0.00 H new ATOM 0 HB THR A 27 50.558 22.504 16.402 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.863 22.930 17.261 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.249 20.625 17.470 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.584 21.179 18.509 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.914 21.684 18.861 1.00 0.00 H new ATOM 416 N GLY A 28 50.179 25.878 16.509 1.00 0.00 N ATOM 417 CA GLY A 28 50.646 26.885 15.553 1.00 0.00 C ATOM 418 C GLY A 28 51.298 28.134 16.158 1.00 0.00 C ATOM 419 O GLY A 28 52.136 28.762 15.522 1.00 0.00 O ATOM 0 H GLY A 28 49.196 25.982 16.759 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.363 26.414 14.881 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.798 27.200 14.944 1.00 0.00 H new ATOM 423 N SER A 29 50.935 28.521 17.387 1.00 0.00 N ATOM 424 CA SER A 29 51.464 29.733 18.064 1.00 0.00 C ATOM 425 C SER A 29 51.656 29.618 19.587 1.00 0.00 C ATOM 426 O SER A 29 52.658 30.124 20.070 1.00 0.00 O ATOM 427 CB SER A 29 50.575 30.935 17.738 1.00 0.00 C ATOM 428 OG SER A 29 49.241 30.730 18.163 1.00 0.00 O ATOM 0 H SER A 29 50.261 28.004 17.952 1.00 0.00 H new ATOM 0 HA SER A 29 52.471 29.863 17.667 1.00 0.00 H new ATOM 0 HB2 SER A 29 50.977 31.826 18.219 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.591 31.118 16.664 1.00 0.00 H new ATOM 0 HG SER A 29 49.109 29.784 18.382 1.00 0.00 H new ATOM 434 N GLY A 30 50.805 28.869 20.323 1.00 0.00 N ATOM 435 CA GLY A 30 50.873 28.758 21.788 1.00 0.00 C ATOM 436 C GLY A 30 52.211 28.173 22.274 1.00 0.00 C ATOM 437 O GLY A 30 52.577 28.436 23.421 1.00 0.00 O ATOM 0 H GLY A 30 50.049 28.323 19.910 1.00 0.00 H new ATOM 0 HA2 GLY A 30 50.729 29.744 22.231 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.056 28.128 22.140 1.00 0.00 H new