USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=13 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 20 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 THR OG1 : rot -76:sc= 0.952 USER MOD Set 2.1: A 15 SER OG : rot -93:sc= 0.812 USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 5 CYS SG : rot 158:sc= -0.721 USER MOD Set 3.2: A 8 CYS SG : rot -42:sc= 0.343 USER MOD Set 3.3: A 21 HIS : no HE2:sc= -0.387 K(o=-3.4,f=-5.4) USER MOD Set 3.4: A 26 HIS : no HE2:sc= -2.64 K(o=-3.4,f=-4.2) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.135 X(o=0.14,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.45 K(o=-1.4,f=-0.36) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0665) USER MOD Single : A 27 SER OG : rot -38:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -8.052 5.175 -1.794 1.00 0.00 N ATOM 40 CA TYR A 3 -6.583 5.059 -2.030 1.00 0.00 C ATOM 41 C TYR A 3 -6.288 3.780 -1.241 1.00 0.00 C ATOM 42 O TYR A 3 -5.857 3.823 -0.105 1.00 0.00 O ATOM 43 CB TYR A 3 -5.842 6.256 -1.411 1.00 0.00 C ATOM 44 CG TYR A 3 -6.249 7.588 -2.066 1.00 0.00 C ATOM 45 CD1 TYR A 3 -7.496 8.147 -1.851 1.00 0.00 C ATOM 46 CD2 TYR A 3 -5.354 8.249 -2.884 1.00 0.00 C ATOM 47 CE1 TYR A 3 -7.837 9.344 -2.444 1.00 0.00 C ATOM 48 CE2 TYR A 3 -5.697 9.444 -3.478 1.00 0.00 C ATOM 49 CZ TYR A 3 -6.939 10.000 -3.261 1.00 0.00 C ATOM 50 OH TYR A 3 -7.276 11.200 -3.857 1.00 0.00 O ATOM 0 HA TYR A 3 -6.281 5.039 -3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.052 6.299 -0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.767 6.112 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.207 7.642 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.376 7.825 -3.060 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.813 9.771 -2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.988 9.948 -4.118 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.523 11.520 -4.397 1.00 0.00 H new ATOM 60 N GLN A 4 -6.545 2.670 -1.881 1.00 0.00 N ATOM 61 CA GLN A 4 -6.317 1.347 -1.229 1.00 0.00 C ATOM 62 C GLN A 4 -5.102 0.607 -1.805 1.00 0.00 C ATOM 63 O GLN A 4 -4.627 0.895 -2.885 1.00 0.00 O ATOM 64 CB GLN A 4 -7.611 0.522 -1.427 1.00 0.00 C ATOM 65 CG GLN A 4 -7.598 -0.793 -0.614 1.00 0.00 C ATOM 66 CD GLN A 4 -8.699 -1.717 -1.132 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.879 -1.471 -0.985 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.324 -2.800 -1.757 1.00 0.00 N ATOM 0 H GLN A 4 -6.906 2.623 -2.834 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.095 1.492 -0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.471 1.122 -1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.734 0.291 -2.485 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.627 -1.280 -0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.753 -0.582 0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.331 -3.001 -1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.024 -3.445 -2.125 1.00 0.00 H new ATOM 77 N CYS A 5 -4.660 -0.342 -1.023 1.00 0.00 N ATOM 78 CA CYS A 5 -3.490 -1.206 -1.370 1.00 0.00 C ATOM 79 C CYS A 5 -3.991 -2.403 -2.198 1.00 0.00 C ATOM 80 O CYS A 5 -5.171 -2.701 -2.199 1.00 0.00 O ATOM 81 CB CYS A 5 -2.859 -1.670 -0.055 1.00 0.00 C ATOM 82 SG CYS A 5 -1.510 -2.870 -0.138 1.00 0.00 S ATOM 0 H CYS A 5 -5.080 -0.563 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.748 -0.669 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.489 -0.788 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.649 -2.098 0.562 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.799 -2.799 0.948 1.00 0.00 H new ATOM 87 N GLN A 6 -3.066 -3.046 -2.869 1.00 0.00 N ATOM 88 CA GLN A 6 -3.405 -4.230 -3.723 1.00 0.00 C ATOM 89 C GLN A 6 -2.600 -5.465 -3.280 1.00 0.00 C ATOM 90 O GLN A 6 -2.176 -6.272 -4.086 1.00 0.00 O ATOM 91 CB GLN A 6 -3.088 -3.857 -5.189 1.00 0.00 C ATOM 92 CG GLN A 6 -3.911 -2.619 -5.614 1.00 0.00 C ATOM 93 CD GLN A 6 -3.520 -2.218 -7.042 1.00 0.00 C ATOM 94 OE1 GLN A 6 -2.377 -1.921 -7.328 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.437 -2.195 -7.971 1.00 0.00 N ATOM 0 H GLN A 6 -2.077 -2.798 -2.861 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.460 -4.483 -3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.023 -3.650 -5.297 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.317 -4.698 -5.844 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.977 -2.842 -5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.727 -1.792 -4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.400 -2.442 -7.743 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.190 -1.930 -8.925 1.00 0.00 H new ATOM 104 N TYR A 7 -2.421 -5.559 -1.990 1.00 0.00 N ATOM 105 CA TYR A 7 -1.663 -6.692 -1.368 1.00 0.00 C ATOM 106 C TYR A 7 -2.409 -7.196 -0.140 1.00 0.00 C ATOM 107 O TYR A 7 -2.624 -8.384 0.008 1.00 0.00 O ATOM 108 CB TYR A 7 -0.276 -6.198 -0.970 1.00 0.00 C ATOM 109 CG TYR A 7 0.626 -6.093 -2.207 1.00 0.00 C ATOM 110 CD1 TYR A 7 1.213 -7.232 -2.719 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.864 -4.881 -2.829 1.00 0.00 C ATOM 112 CE1 TYR A 7 2.021 -7.161 -3.829 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.677 -4.817 -3.945 1.00 0.00 C ATOM 114 CZ TYR A 7 2.262 -5.959 -4.451 1.00 0.00 C ATOM 115 OH TYR A 7 3.079 -5.900 -5.562 1.00 0.00 O ATOM 0 H TYR A 7 -2.778 -4.879 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.569 -7.511 -2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.354 -5.225 -0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.167 -6.881 -0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.036 -8.186 -2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.412 -3.980 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.473 -8.062 -4.218 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.855 -3.866 -4.424 1.00 0.00 H new ATOM 0 HH TYR A 7 3.139 -4.973 -5.875 1.00 0.00 H new ATOM 125 N CYS A 8 -2.775 -6.259 0.702 1.00 0.00 N ATOM 126 CA CYS A 8 -3.513 -6.606 1.955 1.00 0.00 C ATOM 127 C CYS A 8 -4.950 -6.088 1.894 1.00 0.00 C ATOM 128 O CYS A 8 -5.853 -6.899 1.903 1.00 0.00 O ATOM 129 CB CYS A 8 -2.776 -5.990 3.165 1.00 0.00 C ATOM 130 SG CYS A 8 -2.555 -4.193 3.252 1.00 0.00 S ATOM 0 H CYS A 8 -2.593 -5.264 0.573 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.547 -7.690 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.310 -6.298 4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.786 -6.444 3.211 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.215 -3.740 2.082 1.00 0.00 H new ATOM 135 N GLU A 9 -5.085 -4.781 1.829 1.00 0.00 N ATOM 136 CA GLU A 9 -6.386 -4.018 1.764 1.00 0.00 C ATOM 137 C GLU A 9 -6.312 -2.819 2.732 1.00 0.00 C ATOM 138 O GLU A 9 -7.265 -2.499 3.418 1.00 0.00 O ATOM 139 CB GLU A 9 -7.632 -4.909 2.185 1.00 0.00 C ATOM 140 CG GLU A 9 -7.745 -5.296 3.722 1.00 0.00 C ATOM 141 CD GLU A 9 -6.424 -5.680 4.436 1.00 0.00 C ATOM 142 OE1 GLU A 9 -5.639 -4.780 4.686 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.265 -6.861 4.701 1.00 0.00 O ATOM 0 H GLU A 9 -4.275 -4.161 1.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.524 -3.699 0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.541 -4.380 1.900 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.604 -5.830 1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.189 -4.455 4.254 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.438 -6.132 3.813 1.00 0.00 H new ATOM 150 N LEU A 10 -5.175 -2.165 2.762 1.00 0.00 N ATOM 151 CA LEU A 10 -5.028 -0.989 3.680 1.00 0.00 C ATOM 152 C LEU A 10 -5.615 0.229 2.973 1.00 0.00 C ATOM 153 O LEU A 10 -5.700 0.250 1.760 1.00 0.00 O ATOM 154 CB LEU A 10 -3.519 -0.758 3.990 1.00 0.00 C ATOM 155 CG LEU A 10 -3.304 0.543 4.840 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.887 0.385 6.265 1.00 0.00 C ATOM 157 CD2 LEU A 10 -1.804 0.873 4.921 1.00 0.00 C ATOM 0 H LEU A 10 -4.354 -2.389 2.200 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.550 -1.163 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.121 -1.617 4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.961 -0.681 3.057 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.831 1.361 4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.722 1.303 6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.957 0.186 6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.393 -0.445 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.662 1.777 5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.274 0.045 5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.411 1.031 3.916 1.00 0.00 H new ATOM 169 N ARG A 11 -5.992 1.193 3.774 1.00 0.00 N ATOM 170 CA ARG A 11 -6.585 2.457 3.257 1.00 0.00 C ATOM 171 C ARG A 11 -5.676 3.613 3.697 1.00 0.00 C ATOM 172 O ARG A 11 -5.472 3.838 4.875 1.00 0.00 O ATOM 173 CB ARG A 11 -7.978 2.656 3.847 1.00 0.00 C ATOM 174 CG ARG A 11 -8.643 3.855 3.125 1.00 0.00 C ATOM 175 CD ARG A 11 -9.652 4.539 4.055 1.00 0.00 C ATOM 176 NE ARG A 11 -8.913 4.982 5.278 1.00 0.00 N ATOM 177 CZ ARG A 11 -8.742 6.249 5.525 1.00 0.00 C ATOM 178 NH1 ARG A 11 -7.707 6.850 5.004 1.00 0.00 N ATOM 179 NH2 ARG A 11 -9.606 6.870 6.279 1.00 0.00 N ATOM 0 H ARG A 11 -5.910 1.152 4.790 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.668 2.420 2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.578 1.755 3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.913 2.846 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.881 4.570 2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.146 3.511 2.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.114 5.391 3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.455 3.851 4.321 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.540 4.286 5.924 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.055 6.328 4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.550 7.842 5.182 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.402 6.363 6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.486 7.862 6.482 1.00 0.00 H new ATOM 193 N SER A 12 -5.165 4.300 2.714 1.00 0.00 N ATOM 194 CA SER A 12 -4.257 5.462 2.940 1.00 0.00 C ATOM 195 C SER A 12 -4.767 6.594 2.034 1.00 0.00 C ATOM 196 O SER A 12 -4.188 6.860 0.998 1.00 0.00 O ATOM 197 CB SER A 12 -2.822 5.027 2.574 1.00 0.00 C ATOM 198 OG SER A 12 -2.530 3.987 3.498 1.00 0.00 O ATOM 0 H SER A 12 -5.345 4.098 1.731 1.00 0.00 H new ATOM 0 HA SER A 12 -4.246 5.805 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.763 4.674 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.118 5.854 2.669 1.00 0.00 H new ATOM 0 HG SER A 12 -1.625 3.648 3.333 1.00 0.00 H new ATOM 204 N ALA A 13 -5.836 7.221 2.469 1.00 0.00 N ATOM 205 CA ALA A 13 -6.466 8.344 1.701 1.00 0.00 C ATOM 206 C ALA A 13 -5.671 9.659 1.813 1.00 0.00 C ATOM 207 O ALA A 13 -6.088 10.630 2.415 1.00 0.00 O ATOM 208 CB ALA A 13 -7.900 8.529 2.233 1.00 0.00 C ATOM 0 H ALA A 13 -6.308 6.996 3.344 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.472 8.088 0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.387 9.341 1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.464 7.608 2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.866 8.769 3.296 1.00 0.00 H new ATOM 214 N ASP A 14 -4.517 9.603 1.201 1.00 0.00 N ATOM 215 CA ASP A 14 -3.555 10.740 1.155 1.00 0.00 C ATOM 216 C ASP A 14 -2.967 10.793 -0.264 1.00 0.00 C ATOM 217 O ASP A 14 -3.138 11.774 -0.960 1.00 0.00 O ATOM 218 CB ASP A 14 -2.476 10.473 2.217 1.00 0.00 C ATOM 219 CG ASP A 14 -1.291 11.432 2.034 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.495 12.621 2.221 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.244 10.896 1.710 1.00 0.00 O ATOM 0 H ASP A 14 -4.190 8.772 0.708 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.022 11.701 1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.900 10.596 3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.131 9.442 2.142 1.00 0.00 H new ATOM 226 N SER A 15 -2.309 9.701 -0.589 1.00 0.00 N ATOM 227 CA SER A 15 -1.605 9.401 -1.889 1.00 0.00 C ATOM 228 C SER A 15 -0.150 8.970 -1.610 1.00 0.00 C ATOM 229 O SER A 15 0.226 7.855 -1.920 1.00 0.00 O ATOM 230 CB SER A 15 -1.551 10.639 -2.862 1.00 0.00 C ATOM 231 OG SER A 15 -0.880 11.690 -2.177 1.00 0.00 O ATOM 0 H SER A 15 -2.226 8.926 0.069 1.00 0.00 H new ATOM 0 HA SER A 15 -2.179 8.608 -2.367 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.024 10.382 -3.781 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.557 10.947 -3.147 1.00 0.00 H new ATOM 0 HG SER A 15 -1.538 12.256 -1.721 1.00 0.00 H new ATOM 237 N SER A 16 0.629 9.851 -1.028 1.00 0.00 N ATOM 238 CA SER A 16 2.059 9.528 -0.715 1.00 0.00 C ATOM 239 C SER A 16 2.115 8.286 0.181 1.00 0.00 C ATOM 240 O SER A 16 2.779 7.312 -0.123 1.00 0.00 O ATOM 241 CB SER A 16 2.691 10.738 -0.011 1.00 0.00 C ATOM 242 OG SER A 16 2.447 11.803 -0.922 1.00 0.00 O ATOM 0 H SER A 16 0.333 10.788 -0.754 1.00 0.00 H new ATOM 0 HA SER A 16 2.613 9.317 -1.629 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.232 10.925 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.757 10.592 0.163 1.00 0.00 H new ATOM 0 HG SER A 16 2.816 12.635 -0.559 1.00 0.00 H new ATOM 248 N ASN A 17 1.401 8.394 1.273 1.00 0.00 N ATOM 249 CA ASN A 17 1.301 7.303 2.289 1.00 0.00 C ATOM 250 C ASN A 17 1.136 5.921 1.624 1.00 0.00 C ATOM 251 O ASN A 17 1.859 4.993 1.919 1.00 0.00 O ATOM 252 CB ASN A 17 0.096 7.615 3.202 1.00 0.00 C ATOM 253 CG ASN A 17 -0.062 6.573 4.327 1.00 0.00 C ATOM 254 OD1 ASN A 17 -1.061 6.553 5.016 1.00 0.00 O ATOM 255 ND2 ASN A 17 0.877 5.695 4.556 1.00 0.00 N ATOM 0 H ASN A 17 0.863 9.227 1.510 1.00 0.00 H new ATOM 0 HA ASN A 17 2.221 7.262 2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.220 8.605 3.640 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.815 7.643 2.603 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.763 5.009 5.303 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.724 5.695 3.988 1.00 0.00 H new ATOM 262 N LEU A 18 0.179 5.816 0.736 1.00 0.00 N ATOM 263 CA LEU A 18 -0.056 4.510 0.037 1.00 0.00 C ATOM 264 C LEU A 18 1.199 4.010 -0.683 1.00 0.00 C ATOM 265 O LEU A 18 1.613 2.891 -0.445 1.00 0.00 O ATOM 266 CB LEU A 18 -1.231 4.707 -0.970 1.00 0.00 C ATOM 267 CG LEU A 18 -1.543 3.398 -1.762 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.994 2.273 -0.804 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.677 3.671 -2.776 1.00 0.00 C ATOM 0 H LEU A 18 -0.448 6.573 0.464 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.310 3.749 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.122 5.026 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.980 5.504 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.637 3.083 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.206 1.370 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.201 2.068 -0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.893 2.586 -0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.897 2.759 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.571 3.996 -2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.364 4.451 -3.470 1.00 0.00 H new ATOM 281 N LYS A 19 1.757 4.835 -1.539 1.00 0.00 N ATOM 282 CA LYS A 19 2.995 4.436 -2.290 1.00 0.00 C ATOM 283 C LYS A 19 4.013 3.737 -1.377 1.00 0.00 C ATOM 284 O LYS A 19 4.383 2.598 -1.610 1.00 0.00 O ATOM 285 CB LYS A 19 3.666 5.693 -2.918 1.00 0.00 C ATOM 286 CG LYS A 19 2.751 6.329 -3.986 1.00 0.00 C ATOM 287 CD LYS A 19 3.494 7.500 -4.677 1.00 0.00 C ATOM 288 CE LYS A 19 2.607 8.076 -5.797 1.00 0.00 C ATOM 289 NZ LYS A 19 3.338 9.139 -6.546 1.00 0.00 N ATOM 0 H LYS A 19 1.408 5.770 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 19 2.691 3.739 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.883 6.423 -2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.619 5.415 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.463 5.581 -4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.832 6.690 -3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.730 8.276 -3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.441 7.152 -5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.310 7.280 -6.480 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.692 8.487 -5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.727 9.517 -7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.600 9.906 -5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.198 8.736 -6.970 1.00 0.00 H new ATOM 303 N THR A 20 4.420 4.455 -0.355 1.00 0.00 N ATOM 304 CA THR A 20 5.412 3.885 0.604 1.00 0.00 C ATOM 305 C THR A 20 4.867 2.623 1.278 1.00 0.00 C ATOM 306 O THR A 20 5.588 1.646 1.300 1.00 0.00 O ATOM 307 CB THR A 20 5.789 4.979 1.666 1.00 0.00 C ATOM 308 OG1 THR A 20 6.581 4.349 2.670 1.00 0.00 O ATOM 309 CG2 THR A 20 4.605 5.579 2.417 1.00 0.00 C ATOM 0 H THR A 20 4.109 5.404 -0.147 1.00 0.00 H new ATOM 0 HA THR A 20 6.310 3.593 0.059 1.00 0.00 H new ATOM 0 HB THR A 20 6.282 5.776 1.109 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.834 5.009 3.349 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.964 6.324 3.127 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.926 6.052 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.077 4.791 2.954 1.00 0.00 H new ATOM 317 N HIS A 21 3.655 2.638 1.798 1.00 0.00 N ATOM 318 CA HIS A 21 3.113 1.406 2.456 1.00 0.00 C ATOM 319 C HIS A 21 3.494 0.134 1.661 1.00 0.00 C ATOM 320 O HIS A 21 4.228 -0.704 2.146 1.00 0.00 O ATOM 321 CB HIS A 21 1.572 1.539 2.559 1.00 0.00 C ATOM 322 CG HIS A 21 0.994 0.176 2.936 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.028 -0.377 4.106 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.350 -0.740 2.133 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.458 -1.540 4.046 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.027 -1.799 2.838 1.00 0.00 N ATOM 0 H HIS A 21 3.028 3.442 1.794 1.00 0.00 H new ATOM 0 HA HIS A 21 3.547 1.309 3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.305 2.284 3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.156 1.878 1.610 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.438 0.037 4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.142 -0.607 1.082 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.352 -2.210 4.886 1.00 0.00 H new ATOM 334 N ILE A 22 2.973 0.062 0.461 1.00 0.00 N ATOM 335 CA ILE A 22 3.224 -1.084 -0.458 1.00 0.00 C ATOM 336 C ILE A 22 4.689 -1.538 -0.502 1.00 0.00 C ATOM 337 O ILE A 22 5.002 -2.643 -0.104 1.00 0.00 O ATOM 338 CB ILE A 22 2.723 -0.661 -1.875 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.181 -0.432 -1.786 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.033 -1.792 -2.892 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.606 0.071 -3.123 1.00 0.00 C ATOM 0 H ILE A 22 2.362 0.779 0.070 1.00 0.00 H new ATOM 0 HA ILE A 22 2.681 -1.952 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 22 3.222 0.250 -2.205 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.690 -1.364 -1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.965 0.292 -1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.683 -1.497 -3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.108 -1.968 -2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.525 -2.706 -2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.469 0.219 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.080 1.016 -3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.800 -0.666 -3.903 1.00 0.00 H new ATOM 353 N LYS A 23 5.551 -0.675 -0.973 1.00 0.00 N ATOM 354 CA LYS A 23 6.997 -1.052 -1.053 1.00 0.00 C ATOM 355 C LYS A 23 7.644 -1.440 0.294 1.00 0.00 C ATOM 356 O LYS A 23 8.522 -2.280 0.297 1.00 0.00 O ATOM 357 CB LYS A 23 7.763 0.129 -1.723 1.00 0.00 C ATOM 358 CG LYS A 23 7.523 1.472 -1.010 1.00 0.00 C ATOM 359 CD LYS A 23 8.228 2.633 -1.758 1.00 0.00 C ATOM 360 CE LYS A 23 7.590 2.864 -3.150 1.00 0.00 C ATOM 361 NZ LYS A 23 8.271 3.998 -3.838 1.00 0.00 N ATOM 0 H LYS A 23 5.323 0.263 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 23 7.064 -1.962 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.831 -0.091 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.452 0.214 -2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.453 1.670 -0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.894 1.416 0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.160 3.546 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.288 2.406 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.673 1.959 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.527 3.079 -3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.838 4.148 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.170 4.861 -3.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.280 3.777 -3.956 1.00 0.00 H new ATOM 375 N THR A 24 7.220 -0.847 1.390 1.00 0.00 N ATOM 376 CA THR A 24 7.828 -1.200 2.723 1.00 0.00 C ATOM 377 C THR A 24 6.975 -2.102 3.643 1.00 0.00 C ATOM 378 O THR A 24 7.147 -2.095 4.848 1.00 0.00 O ATOM 379 CB THR A 24 8.168 0.130 3.466 1.00 0.00 C ATOM 380 OG1 THR A 24 6.990 0.923 3.409 1.00 0.00 O ATOM 381 CG2 THR A 24 9.238 0.943 2.724 1.00 0.00 C ATOM 0 H THR A 24 6.486 -0.140 1.422 1.00 0.00 H new ATOM 0 HA THR A 24 8.710 -1.801 2.500 1.00 0.00 H new ATOM 0 HB THR A 24 8.519 -0.107 4.470 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.899 1.309 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.445 1.861 3.275 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.152 0.354 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.878 1.192 1.726 1.00 0.00 H new ATOM 389 N LYS A 25 6.083 -2.855 3.054 1.00 0.00 N ATOM 390 CA LYS A 25 5.198 -3.784 3.833 1.00 0.00 C ATOM 391 C LYS A 25 4.995 -5.080 3.059 1.00 0.00 C ATOM 392 O LYS A 25 4.783 -6.126 3.643 1.00 0.00 O ATOM 393 CB LYS A 25 3.813 -3.139 4.097 1.00 0.00 C ATOM 394 CG LYS A 25 3.893 -2.151 5.294 1.00 0.00 C ATOM 395 CD LYS A 25 4.296 -2.875 6.625 1.00 0.00 C ATOM 396 CE LYS A 25 3.393 -4.102 6.924 1.00 0.00 C ATOM 397 NZ LYS A 25 1.955 -3.707 6.956 1.00 0.00 N ATOM 0 H LYS A 25 5.925 -2.868 2.046 1.00 0.00 H new ATOM 0 HA LYS A 25 5.684 -3.989 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.474 -2.612 3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.078 -3.916 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.620 -1.370 5.072 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.928 -1.661 5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.335 -3.198 6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.233 -2.169 7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.548 -4.867 6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.675 -4.542 7.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.379 -4.519 7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.825 -2.923 7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.657 -3.404 6.007 1.00 0.00 H new ATOM 411 N HIS A 26 5.064 -4.951 1.761 1.00 0.00 N ATOM 412 CA HIS A 26 4.886 -6.117 0.850 1.00 0.00 C ATOM 413 C HIS A 26 6.164 -6.300 0.036 1.00 0.00 C ATOM 414 O HIS A 26 6.756 -7.361 0.043 1.00 0.00 O ATOM 415 CB HIS A 26 3.688 -5.822 -0.058 1.00 0.00 C ATOM 416 CG HIS A 26 2.449 -5.565 0.804 1.00 0.00 C ATOM 417 ND1 HIS A 26 1.967 -6.411 1.657 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.596 -4.476 0.882 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.912 -5.921 2.221 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.650 -4.724 1.765 1.00 0.00 N ATOM 0 H HIS A 26 5.240 -4.066 1.285 1.00 0.00 H new ATOM 0 HA HIS A 26 4.698 -7.037 1.404 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.896 -4.954 -0.683 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.510 -6.663 -0.729 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.362 -7.330 1.855 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.692 -3.566 0.309 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.325 -6.432 2.969 1.00 0.00 H new ATOM 428 N SER A 27 6.508 -5.228 -0.636 1.00 0.00 N ATOM 429 CA SER A 27 7.712 -5.104 -1.523 1.00 0.00 C ATOM 430 C SER A 27 7.364 -5.719 -2.878 1.00 0.00 C ATOM 431 O SER A 27 7.395 -5.063 -3.901 1.00 0.00 O ATOM 432 CB SER A 27 8.946 -5.847 -0.926 1.00 0.00 C ATOM 433 OG SER A 27 9.104 -5.282 0.368 1.00 0.00 O ATOM 0 H SER A 27 5.958 -4.370 -0.601 1.00 0.00 H new ATOM 0 HA SER A 27 7.974 -4.050 -1.619 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.775 -6.922 -0.872 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.836 -5.696 -1.537 1.00 0.00 H new ATOM 0 HG SER A 27 8.916 -4.321 0.330 1.00 0.00 H new