USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 171:sc= -2.1! USER MOD Set 1.2: A 9 CYS SG : rot 170:sc= -2.8! USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -7.36! C(o=-24!,f=-20!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -7.9! C(o=-20!,f=-26!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -1:sc= 0.721 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 91:sc= 0.279 USER MOD Single : A 24 LYS NZ :NH3+ -146:sc= -0.496 (180deg=-0.697) USER MOD Single : A 27 THR OG1 : rot 1:sc= -1.52 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 16.655 1.496 -3.357 1.00 0.00 N ATOM 22 CA GLN A 3 15.814 1.733 -2.149 1.00 0.00 C ATOM 23 C GLN A 3 16.253 0.793 -1.022 1.00 0.00 C ATOM 24 O GLN A 3 16.692 -0.313 -1.266 1.00 0.00 O ATOM 25 CB GLN A 3 14.385 1.415 -2.591 1.00 0.00 C ATOM 26 CG GLN A 3 13.448 1.497 -1.384 1.00 0.00 C ATOM 27 CD GLN A 3 11.997 1.390 -1.857 1.00 0.00 C ATOM 28 OE1 GLN A 3 11.482 0.304 -2.034 1.00 0.00 O ATOM 29 NE2 GLN A 3 11.311 2.480 -2.070 1.00 0.00 N ATOM 0 HA GLN A 3 15.901 2.752 -1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 3 14.066 2.118 -3.361 1.00 0.00 H new ATOM 0 HB3 GLN A 3 14.342 0.419 -3.031 1.00 0.00 H new ATOM 0 HG2 GLN A 3 13.673 0.695 -0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 3 13.601 2.437 -0.855 1.00 0.00 H new ATOM 0 HE21 GLN A 3 11.743 3.392 -1.921 1.00 0.00 H new ATOM 0 HE22 GLN A 3 10.343 2.420 -2.385 1.00 0.00 H new ATOM 38 N CYS A 4 16.131 1.208 0.209 1.00 0.00 N ATOM 39 CA CYS A 4 16.538 0.313 1.331 1.00 0.00 C ATOM 40 C CYS A 4 15.323 -0.449 1.864 1.00 0.00 C ATOM 41 O CYS A 4 14.208 0.034 1.826 1.00 0.00 O ATOM 42 CB CYS A 4 17.091 1.237 2.413 1.00 0.00 C ATOM 43 SG CYS A 4 17.567 0.245 3.851 1.00 0.00 S ATOM 0 H CYS A 4 15.770 2.121 0.486 1.00 0.00 H new ATOM 0 HA CYS A 4 17.274 -0.425 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.952 1.787 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 4 16.341 1.975 2.697 1.00 0.00 H new ATOM 0 HG CYS A 4 18.220 0.989 4.694 1.00 0.00 H new ATOM 48 N THR A 5 15.532 -1.631 2.371 1.00 0.00 N ATOM 49 CA THR A 5 14.394 -2.422 2.919 1.00 0.00 C ATOM 50 C THR A 5 14.881 -3.278 4.085 1.00 0.00 C ATOM 51 O THR A 5 14.476 -4.410 4.257 1.00 0.00 O ATOM 52 CB THR A 5 13.918 -3.300 1.761 1.00 0.00 C ATOM 53 OG1 THR A 5 14.996 -3.518 0.861 1.00 0.00 O ATOM 54 CG2 THR A 5 12.771 -2.604 1.027 1.00 0.00 C ATOM 0 H THR A 5 16.443 -2.085 2.430 1.00 0.00 H new ATOM 0 HA THR A 5 13.589 -1.791 3.296 1.00 0.00 H new ATOM 0 HB THR A 5 13.569 -4.257 2.150 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.694 -4.082 0.119 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.433 -3.231 0.202 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.945 -2.437 1.718 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.116 -1.647 0.637 1.00 0.00 H new ATOM 62 N PHE A 6 15.761 -2.741 4.880 1.00 0.00 N ATOM 63 CA PHE A 6 16.299 -3.509 6.034 1.00 0.00 C ATOM 64 C PHE A 6 16.168 -2.710 7.331 1.00 0.00 C ATOM 65 O PHE A 6 16.236 -1.497 7.337 1.00 0.00 O ATOM 66 CB PHE A 6 17.772 -3.710 5.700 1.00 0.00 C ATOM 67 CG PHE A 6 18.476 -4.330 6.884 1.00 0.00 C ATOM 68 CD1 PHE A 6 19.008 -3.511 7.889 1.00 0.00 C ATOM 69 CD2 PHE A 6 18.597 -5.721 6.979 1.00 0.00 C ATOM 70 CE1 PHE A 6 19.660 -4.084 8.987 1.00 0.00 C ATOM 71 CE2 PHE A 6 19.250 -6.294 8.077 1.00 0.00 C ATOM 72 CZ PHE A 6 19.781 -5.476 9.081 1.00 0.00 C ATOM 0 H PHE A 6 16.133 -1.797 4.779 1.00 0.00 H new ATOM 0 HA PHE A 6 15.763 -4.446 6.186 1.00 0.00 H new ATOM 0 HB2 PHE A 6 17.873 -4.353 4.825 1.00 0.00 H new ATOM 0 HB3 PHE A 6 18.233 -2.755 5.449 1.00 0.00 H new ATOM 0 HD1 PHE A 6 18.915 -2.437 7.816 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.187 -6.353 6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 6 20.070 -3.453 9.762 1.00 0.00 H new ATOM 0 HE2 PHE A 6 19.344 -7.367 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 6 20.284 -5.918 9.928 1.00 0.00 H new ATOM 96 N CYS A 8 15.186 -0.523 10.532 1.00 0.00 N ATOM 97 CA CYS A 8 14.380 0.727 10.485 1.00 0.00 C ATOM 98 C CYS A 8 15.110 1.747 9.612 1.00 0.00 C ATOM 99 O CYS A 8 14.563 2.762 9.228 1.00 0.00 O ATOM 100 CB CYS A 8 14.295 1.213 11.933 1.00 0.00 C ATOM 101 SG CYS A 8 15.030 -0.024 13.029 1.00 0.00 S ATOM 0 HA CYS A 8 13.385 0.577 10.065 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.816 2.164 12.040 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.255 1.387 12.209 1.00 0.00 H new ATOM 0 HG CYS A 8 15.434 -1.041 12.327 1.00 0.00 H new ATOM 105 N CYS A 9 16.346 1.470 9.284 1.00 0.00 N ATOM 106 CA CYS A 9 17.120 2.402 8.424 1.00 0.00 C ATOM 107 C CYS A 9 16.302 2.722 7.179 1.00 0.00 C ATOM 108 O CYS A 9 15.980 3.862 6.908 1.00 0.00 O ATOM 109 CB CYS A 9 18.391 1.627 8.052 1.00 0.00 C ATOM 110 SG CYS A 9 19.171 2.376 6.597 1.00 0.00 S ATOM 0 H CYS A 9 16.851 0.634 9.578 1.00 0.00 H new ATOM 0 HA CYS A 9 17.355 3.346 8.916 1.00 0.00 H new ATOM 0 HB2 CYS A 9 19.087 1.631 8.890 1.00 0.00 H new ATOM 0 HB3 CYS A 9 18.145 0.585 7.847 1.00 0.00 H new ATOM 0 HG CYS A 9 20.347 1.853 6.418 1.00 0.00 H new ATOM 115 N GLY A 10 15.962 1.710 6.430 1.00 0.00 N ATOM 116 CA GLY A 10 15.155 1.925 5.191 1.00 0.00 C ATOM 117 C GLY A 10 15.600 3.215 4.493 1.00 0.00 C ATOM 118 O GLY A 10 14.795 4.066 4.170 1.00 0.00 O ATOM 0 H GLY A 10 16.208 0.739 6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 10 15.275 1.077 4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 10 14.096 1.984 5.443 1.00 0.00 H new ATOM 122 N LYS A 11 16.876 3.366 4.254 1.00 0.00 N ATOM 123 CA LYS A 11 17.368 4.600 3.574 1.00 0.00 C ATOM 124 C LYS A 11 16.993 4.577 2.091 1.00 0.00 C ATOM 125 O LYS A 11 16.283 3.706 1.630 1.00 0.00 O ATOM 126 CB LYS A 11 18.887 4.565 3.743 1.00 0.00 C ATOM 127 CG LYS A 11 19.365 5.887 4.348 1.00 0.00 C ATOM 128 CD LYS A 11 19.084 5.892 5.852 1.00 0.00 C ATOM 129 CE LYS A 11 20.265 6.527 6.591 1.00 0.00 C ATOM 130 NZ LYS A 11 19.648 7.347 7.669 1.00 0.00 N ATOM 0 H LYS A 11 17.598 2.689 4.500 1.00 0.00 H new ATOM 0 HA LYS A 11 16.930 5.505 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.173 3.734 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 11 19.367 4.400 2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 20.432 6.017 4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.855 6.723 3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.170 6.448 6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.925 4.874 6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 20.928 5.766 7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 11 20.865 7.143 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.396 7.815 8.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.028 8.067 7.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.089 6.733 8.295 1.00 0.00 H new ATOM 144 N ARG A 12 17.464 5.530 1.340 1.00 0.00 N ATOM 145 CA ARG A 12 17.135 5.564 -0.115 1.00 0.00 C ATOM 146 C ARG A 12 18.396 5.319 -0.948 1.00 0.00 C ATOM 147 O ARG A 12 19.436 5.897 -0.701 1.00 0.00 O ATOM 148 CB ARG A 12 16.590 6.970 -0.365 1.00 0.00 C ATOM 149 CG ARG A 12 17.732 7.984 -0.276 1.00 0.00 C ATOM 150 CD ARG A 12 17.211 9.289 0.330 1.00 0.00 C ATOM 151 NE ARG A 12 18.191 10.327 -0.093 1.00 0.00 N ATOM 152 CZ ARG A 12 18.627 11.203 0.771 1.00 0.00 C ATOM 153 NH1 ARG A 12 17.823 12.125 1.227 1.00 0.00 N ATOM 154 NH2 ARG A 12 19.866 11.157 1.179 1.00 0.00 N ATOM 0 H ARG A 12 18.063 6.288 1.668 1.00 0.00 H new ATOM 0 HA ARG A 12 16.416 4.794 -0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 12 16.121 7.020 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.820 7.209 0.368 1.00 0.00 H new ATOM 0 HG2 ARG A 12 18.541 7.584 0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.145 8.171 -1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.209 9.520 -0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.150 9.223 1.416 1.00 0.00 H new ATOM 0 HE ARG A 12 18.522 10.354 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.855 12.161 0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.163 12.810 1.902 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.494 10.436 0.823 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.206 11.842 1.854 1.00 0.00 H new ATOM 168 N PHE A 13 18.313 4.469 -1.936 1.00 0.00 N ATOM 169 CA PHE A 13 19.505 4.194 -2.782 1.00 0.00 C ATOM 170 C PHE A 13 19.385 4.938 -4.112 1.00 0.00 C ATOM 171 O PHE A 13 18.310 5.325 -4.525 1.00 0.00 O ATOM 172 CB PHE A 13 19.501 2.682 -3.007 1.00 0.00 C ATOM 173 CG PHE A 13 19.507 1.962 -1.677 1.00 0.00 C ATOM 174 CD1 PHE A 13 19.879 2.640 -0.509 1.00 0.00 C ATOM 175 CD2 PHE A 13 19.142 0.611 -1.613 1.00 0.00 C ATOM 176 CE1 PHE A 13 19.888 1.970 0.717 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.151 -0.060 -0.385 1.00 0.00 C ATOM 178 CZ PHE A 13 19.525 0.619 0.780 1.00 0.00 C ATOM 0 H PHE A 13 17.470 3.954 -2.192 1.00 0.00 H new ATOM 0 HA PHE A 13 20.430 4.527 -2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.621 2.394 -3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.373 2.391 -3.592 1.00 0.00 H new ATOM 0 HD1 PHE A 13 20.159 3.682 -0.556 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.853 0.087 -2.512 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.175 2.494 1.617 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.869 -1.102 -0.336 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.534 0.101 1.728 1.00 0.00 H new ATOM 188 N SER A 14 20.481 5.141 -4.784 1.00 0.00 N ATOM 189 CA SER A 14 20.435 5.861 -6.088 1.00 0.00 C ATOM 190 C SER A 14 20.912 4.945 -7.218 1.00 0.00 C ATOM 191 O SER A 14 20.253 4.795 -8.228 1.00 0.00 O ATOM 192 CB SER A 14 21.387 7.045 -5.920 1.00 0.00 C ATOM 193 OG SER A 14 21.752 7.539 -7.201 1.00 0.00 O ATOM 0 H SER A 14 21.409 4.840 -4.488 1.00 0.00 H new ATOM 0 HA SER A 14 19.426 6.182 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.908 7.832 -5.337 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.276 6.737 -5.370 1.00 0.00 H new ATOM 0 HG SER A 14 22.361 8.299 -7.097 1.00 0.00 H new ATOM 199 N LEU A 15 22.052 4.331 -7.057 1.00 0.00 N ATOM 200 CA LEU A 15 22.567 3.426 -8.124 1.00 0.00 C ATOM 201 C LEU A 15 23.232 2.196 -7.503 1.00 0.00 C ATOM 202 O LEU A 15 23.398 2.107 -6.303 1.00 0.00 O ATOM 203 CB LEU A 15 23.592 4.261 -8.891 1.00 0.00 C ATOM 204 CG LEU A 15 23.570 3.866 -10.368 1.00 0.00 C ATOM 205 CD1 LEU A 15 22.399 4.560 -11.065 1.00 0.00 C ATOM 206 CD2 LEU A 15 24.882 4.295 -11.030 1.00 0.00 C ATOM 0 H LEU A 15 22.649 4.416 -6.234 1.00 0.00 H new ATOM 0 HA LEU A 15 21.771 3.060 -8.773 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.366 5.322 -8.784 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.588 4.104 -8.477 1.00 0.00 H new ATOM 0 HG LEU A 15 23.455 2.785 -10.453 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.384 4.278 -12.118 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.464 4.256 -10.594 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.514 5.641 -10.980 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.867 4.014 -12.083 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.996 5.376 -10.945 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.718 3.801 -10.534 1.00 0.00 H new ATOM 218 N ASP A 16 23.611 1.245 -8.312 1.00 0.00 N ATOM 219 CA ASP A 16 24.261 0.017 -7.771 1.00 0.00 C ATOM 220 C ASP A 16 25.429 0.395 -6.857 1.00 0.00 C ATOM 221 O ASP A 16 25.493 -0.019 -5.717 1.00 0.00 O ATOM 222 CB ASP A 16 24.746 -0.745 -9.006 1.00 0.00 C ATOM 223 CG ASP A 16 25.829 -1.750 -8.604 1.00 0.00 C ATOM 224 OD1 ASP A 16 25.475 -2.861 -8.245 1.00 0.00 O ATOM 225 OD2 ASP A 16 26.993 -1.390 -8.662 1.00 0.00 O ATOM 0 H ASP A 16 23.499 1.265 -9.326 1.00 0.00 H new ATOM 0 HA ASP A 16 23.582 -0.586 -7.168 1.00 0.00 H new ATOM 0 HB2 ASP A 16 23.911 -1.265 -9.475 1.00 0.00 H new ATOM 0 HB3 ASP A 16 25.141 -0.046 -9.744 1.00 0.00 H new ATOM 230 N PHE A 17 26.351 1.182 -7.336 1.00 0.00 N ATOM 231 CA PHE A 17 27.496 1.575 -6.468 1.00 0.00 C ATOM 232 C PHE A 17 26.968 2.019 -5.104 1.00 0.00 C ATOM 233 O PHE A 17 27.348 1.491 -4.078 1.00 0.00 O ATOM 234 CB PHE A 17 28.173 2.735 -7.192 1.00 0.00 C ATOM 235 CG PHE A 17 29.649 2.738 -6.871 1.00 0.00 C ATOM 236 CD1 PHE A 17 30.078 2.585 -5.547 1.00 0.00 C ATOM 237 CD2 PHE A 17 30.588 2.894 -7.898 1.00 0.00 C ATOM 238 CE1 PHE A 17 31.446 2.588 -5.250 1.00 0.00 C ATOM 239 CE2 PHE A 17 31.956 2.897 -7.601 1.00 0.00 C ATOM 240 CZ PHE A 17 32.385 2.744 -6.277 1.00 0.00 C ATOM 0 H PHE A 17 26.363 1.567 -8.281 1.00 0.00 H new ATOM 0 HA PHE A 17 28.194 0.756 -6.296 1.00 0.00 H new ATOM 0 HB2 PHE A 17 28.024 2.642 -8.268 1.00 0.00 H new ATOM 0 HB3 PHE A 17 27.722 3.680 -6.888 1.00 0.00 H new ATOM 0 HD1 PHE A 17 29.354 2.465 -4.755 1.00 0.00 H new ATOM 0 HD2 PHE A 17 30.257 3.012 -8.919 1.00 0.00 H new ATOM 0 HE1 PHE A 17 31.777 2.470 -4.229 1.00 0.00 H new ATOM 0 HE2 PHE A 17 32.680 3.017 -8.393 1.00 0.00 H new ATOM 0 HZ PHE A 17 33.440 2.746 -6.048 1.00 0.00 H new ATOM 250 N ASN A 18 26.079 2.973 -5.086 1.00 0.00 N ATOM 251 CA ASN A 18 25.512 3.433 -3.789 1.00 0.00 C ATOM 252 C ASN A 18 24.590 2.347 -3.230 1.00 0.00 C ATOM 253 O ASN A 18 24.254 2.339 -2.063 1.00 0.00 O ATOM 254 CB ASN A 18 24.718 4.696 -4.125 1.00 0.00 C ATOM 255 CG ASN A 18 25.685 5.826 -4.482 1.00 0.00 C ATOM 256 OD1 ASN A 18 26.366 6.353 -3.625 1.00 0.00 O ATOM 257 ND2 ASN A 18 25.776 6.223 -5.722 1.00 0.00 N ATOM 0 H ASN A 18 25.722 3.453 -5.912 1.00 0.00 H new ATOM 0 HA ASN A 18 26.277 3.632 -3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 18 24.043 4.503 -4.959 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.100 4.987 -3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 18 26.418 6.975 -5.971 1.00 0.00 H new ATOM 0 HD22 ASN A 18 25.205 5.781 -6.442 1.00 0.00 H new ATOM 264 N LEU A 19 24.186 1.426 -4.064 1.00 0.00 N ATOM 265 CA LEU A 19 23.292 0.329 -3.598 1.00 0.00 C ATOM 266 C LEU A 19 24.051 -0.589 -2.640 1.00 0.00 C ATOM 267 O LEU A 19 23.636 -0.816 -1.521 1.00 0.00 O ATOM 268 CB LEU A 19 22.909 -0.435 -4.865 1.00 0.00 C ATOM 269 CG LEU A 19 21.721 -1.351 -4.571 1.00 0.00 C ATOM 270 CD1 LEU A 19 22.181 -2.503 -3.673 1.00 0.00 C ATOM 271 CD2 LEU A 19 20.631 -0.557 -3.851 1.00 0.00 C ATOM 0 H LEU A 19 24.438 1.387 -5.052 1.00 0.00 H new ATOM 0 HA LEU A 19 22.418 0.705 -3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.654 0.265 -5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 19 23.756 -1.023 -5.218 1.00 0.00 H new ATOM 0 HG LEU A 19 21.327 -1.747 -5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 19 21.336 -3.159 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 19 22.962 -3.070 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 19 22.572 -2.102 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.784 -1.210 -3.641 1.00 0.00 H new ATOM 0 HD22 LEU A 19 21.026 -0.163 -2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.305 0.269 -4.483 1.00 0.00 H new ATOM 283 N LYS A 20 25.164 -1.118 -3.072 1.00 0.00 N ATOM 284 CA LYS A 20 25.948 -2.019 -2.182 1.00 0.00 C ATOM 285 C LYS A 20 26.728 -1.187 -1.167 1.00 0.00 C ATOM 286 O LYS A 20 26.953 -1.603 -0.048 1.00 0.00 O ATOM 287 CB LYS A 20 26.900 -2.772 -3.112 1.00 0.00 C ATOM 288 CG LYS A 20 26.168 -3.961 -3.739 1.00 0.00 C ATOM 289 CD LYS A 20 27.190 -4.986 -4.235 1.00 0.00 C ATOM 290 CE LYS A 20 27.763 -4.528 -5.578 1.00 0.00 C ATOM 291 NZ LYS A 20 28.247 -5.774 -6.234 1.00 0.00 N ATOM 0 H LYS A 20 25.562 -0.966 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 20 25.315 -2.704 -1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.267 -2.105 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.770 -3.120 -2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.503 -4.420 -3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.545 -3.623 -4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.992 -5.098 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.718 -5.963 -4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.004 -4.033 -6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.575 -3.814 -5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.655 -5.542 -7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.974 -6.220 -5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.451 -6.432 -6.360 1.00 0.00 H new ATOM 305 N THR A 21 27.130 -0.005 -1.544 1.00 0.00 N ATOM 306 CA THR A 21 27.878 0.859 -0.600 1.00 0.00 C ATOM 307 C THR A 21 27.008 1.123 0.632 1.00 0.00 C ATOM 308 O THR A 21 27.491 1.513 1.676 1.00 0.00 O ATOM 309 CB THR A 21 28.141 2.145 -1.392 1.00 0.00 C ATOM 310 OG1 THR A 21 29.346 2.001 -2.131 1.00 0.00 O ATOM 311 CG2 THR A 21 28.268 3.332 -0.440 1.00 0.00 C ATOM 0 H THR A 21 26.971 0.397 -2.468 1.00 0.00 H new ATOM 0 HA THR A 21 28.807 0.417 -0.240 1.00 0.00 H new ATOM 0 HB THR A 21 27.308 2.324 -2.072 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.144 1.636 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 21 28.455 4.240 -1.013 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.344 3.444 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.096 3.160 0.247 1.00 0.00 H new ATOM 319 N HIS A 22 25.724 0.909 0.513 1.00 0.00 N ATOM 320 CA HIS A 22 24.822 1.141 1.675 1.00 0.00 C ATOM 321 C HIS A 22 24.404 -0.187 2.304 1.00 0.00 C ATOM 322 O HIS A 22 24.804 -0.516 3.400 1.00 0.00 O ATOM 323 CB HIS A 22 23.596 1.854 1.112 1.00 0.00 C ATOM 324 CG HIS A 22 22.564 1.952 2.196 1.00 0.00 C ATOM 325 ND1 HIS A 22 21.655 1.046 2.685 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 22.411 3.093 2.962 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 20.955 1.617 3.742 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 21.449 2.847 3.870 1.00 0.00 N flip ATOM 0 H HIS A 22 25.263 0.584 -0.337 1.00 0.00 H new ATOM 0 HA HIS A 22 25.317 1.727 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.866 2.848 0.755 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.198 1.306 0.258 1.00 0.00 H new ATOM 0 HD1 HIS A 22 21.515 0.101 2.328 1.00 0.00 H new ATOM 0 HD2 HIS A 22 22.963 4.014 2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 22 20.176 1.160 4.334 1.00 0.00 H new ATOM 336 N VAL A 23 23.597 -0.955 1.623 1.00 0.00 N ATOM 337 CA VAL A 23 23.156 -2.258 2.205 1.00 0.00 C ATOM 338 C VAL A 23 24.341 -2.983 2.854 1.00 0.00 C ATOM 339 O VAL A 23 24.170 -3.805 3.733 1.00 0.00 O ATOM 340 CB VAL A 23 22.608 -3.060 1.027 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.474 -2.278 0.362 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.726 -3.303 0.012 1.00 0.00 C ATOM 0 H VAL A 23 23.226 -0.741 0.697 1.00 0.00 H new ATOM 0 HA VAL A 23 22.406 -2.125 2.985 1.00 0.00 H new ATOM 0 HB VAL A 23 22.228 -4.017 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 23 21.082 -2.850 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.678 -2.106 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.853 -1.321 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 23 23.336 -3.876 -0.829 1.00 0.00 H new ATOM 0 HG22 VAL A 23 24.107 -2.346 -0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 23 24.533 -3.860 0.487 1.00 0.00 H new ATOM 352 N LYS A 24 25.540 -2.688 2.428 1.00 0.00 N ATOM 353 CA LYS A 24 26.733 -3.360 3.019 1.00 0.00 C ATOM 354 C LYS A 24 26.590 -3.485 4.539 1.00 0.00 C ATOM 355 O LYS A 24 26.979 -4.475 5.119 1.00 0.00 O ATOM 356 CB LYS A 24 27.914 -2.455 2.664 1.00 0.00 C ATOM 357 CG LYS A 24 29.142 -2.877 3.472 1.00 0.00 C ATOM 358 CD LYS A 24 30.298 -1.916 3.184 1.00 0.00 C ATOM 359 CE LYS A 24 30.864 -2.200 1.791 1.00 0.00 C ATOM 360 NZ LYS A 24 30.469 -1.023 0.969 1.00 0.00 N ATOM 0 H LYS A 24 25.745 -2.009 1.695 1.00 0.00 H new ATOM 0 HA LYS A 24 26.861 -4.372 2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 24 28.128 -2.520 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 24 27.666 -1.415 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 24 28.909 -2.873 4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 24 29.429 -3.896 3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 24 29.951 -0.885 3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 24 31.078 -2.033 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 24 31.947 -2.315 1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 24 30.456 -3.124 1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 30.279 -1.329 -0.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 29.612 -0.592 1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 31.240 -0.325 0.969 1.00 0.00 H new ATOM 374 N ILE A 25 26.036 -2.497 5.193 1.00 0.00 N ATOM 375 CA ILE A 25 25.878 -2.595 6.676 1.00 0.00 C ATOM 376 C ILE A 25 24.883 -3.702 7.009 1.00 0.00 C ATOM 377 O ILE A 25 25.207 -4.663 7.678 1.00 0.00 O ATOM 378 CB ILE A 25 25.323 -1.251 7.131 1.00 0.00 C ATOM 379 CG1 ILE A 25 26.038 -0.113 6.404 1.00 0.00 C ATOM 380 CG2 ILE A 25 25.531 -1.098 8.639 1.00 0.00 C ATOM 381 CD1 ILE A 25 25.008 0.700 5.623 1.00 0.00 C ATOM 0 H ILE A 25 25.689 -1.636 4.771 1.00 0.00 H new ATOM 0 HA ILE A 25 26.823 -2.825 7.169 1.00 0.00 H new ATOM 0 HB ILE A 25 24.259 -1.210 6.899 1.00 0.00 H new ATOM 0 HG12 ILE A 25 26.557 0.524 7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.793 -0.513 5.728 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.134 -0.137 8.965 1.00 0.00 H new ATOM 0 HG22 ILE A 25 25.011 -1.901 9.161 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.596 -1.147 8.866 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.508 1.515 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 25 24.510 0.056 4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 25 24.270 1.110 6.312 1.00 0.00 H new ATOM 393 N HIS A 26 23.676 -3.582 6.532 1.00 0.00 N ATOM 394 CA HIS A 26 22.667 -4.642 6.807 1.00 0.00 C ATOM 395 C HIS A 26 23.291 -6.000 6.507 1.00 0.00 C ATOM 396 O HIS A 26 22.904 -7.014 7.053 1.00 0.00 O ATOM 397 CB HIS A 26 21.502 -4.354 5.857 1.00 0.00 C ATOM 398 CG HIS A 26 21.144 -2.896 5.933 1.00 0.00 C ATOM 399 ND1 HIS A 26 21.551 -2.088 6.985 1.00 0.00 N ATOM 400 CD2 HIS A 26 20.428 -2.081 5.091 1.00 0.00 C ATOM 401 CE1 HIS A 26 21.081 -0.849 6.751 1.00 0.00 C ATOM 402 NE2 HIS A 26 20.390 -0.792 5.615 1.00 0.00 N ATOM 0 H HIS A 26 23.346 -2.800 5.966 1.00 0.00 H new ATOM 0 HA HIS A 26 22.330 -4.651 7.844 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.777 -4.620 4.836 1.00 0.00 H new ATOM 0 HB3 HIS A 26 20.640 -4.966 6.125 1.00 0.00 H new ATOM 0 HD1 HIS A 26 22.106 -2.380 7.790 1.00 0.00 H new ATOM 0 HD2 HIS A 26 19.966 -2.392 4.166 1.00 0.00 H new ATOM 0 HE1 HIS A 26 21.244 -0.005 7.405 1.00 0.00 H new ATOM 410 N THR A 27 24.273 -6.016 5.651 1.00 0.00 N ATOM 411 CA THR A 27 24.950 -7.295 5.318 1.00 0.00 C ATOM 412 C THR A 27 26.242 -7.413 6.128 1.00 0.00 C ATOM 413 O THR A 27 26.789 -8.485 6.292 1.00 0.00 O ATOM 414 CB THR A 27 25.254 -7.209 3.821 1.00 0.00 C ATOM 415 OG1 THR A 27 26.276 -6.247 3.602 1.00 0.00 O ATOM 416 CG2 THR A 27 23.991 -6.797 3.064 1.00 0.00 C ATOM 0 H THR A 27 24.636 -5.195 5.167 1.00 0.00 H new ATOM 0 HA THR A 27 24.340 -8.168 5.551 1.00 0.00 H new ATOM 0 HB THR A 27 25.588 -8.182 3.461 1.00 0.00 H new ATOM 0 HG1 THR A 27 26.563 -5.873 4.461 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.209 -6.736 1.998 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.208 -7.537 3.232 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.654 -5.824 3.421 1.00 0.00 H new ATOM 424 N GLY A 28 26.736 -6.313 6.636 1.00 0.00 N ATOM 425 CA GLY A 28 27.993 -6.362 7.435 1.00 0.00 C ATOM 426 C GLY A 28 27.655 -6.621 8.904 1.00 0.00 C ATOM 427 O GLY A 28 28.504 -6.362 9.741 1.00 0.00 O ATOM 428 OXT GLY A 28 26.554 -7.075 9.167 1.00 0.00 O ATOM 0 H GLY A 28 26.323 -5.386 6.531 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.646 -7.149 7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.536 -5.422 7.336 1.00 0.00 H new