USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 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 5 CYS SG : rot 138:sc= 0.861 USER MOD Set 1.2: A 8 CYS SG : rot -40:sc= -2.52! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -1.74! X(o=-4.8!,f=-5.3) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -1.42 K(o=-4.8,f=-6.1) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.16 X(o=-2.2,f=-2) USER MOD Single : A 6 GLN : amide:sc= -0.0886 X(o=-0.089,f=-0.1) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -93:sc= -0.293! USER MOD Single : A 15 SER OG : rot -42:sc= 1.05 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.45! K(o=-3.5!,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.403 USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= -0.251 (180deg=-0.917) USER MOD Single : A 24 THR OG1 : rot -86:sc= 0.375 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0373 (180deg=-0.362) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.198 6.209 0.090 1.00 0.00 N ATOM 40 CA TYR A 3 -6.287 5.300 -0.678 1.00 0.00 C ATOM 41 C TYR A 3 -6.419 3.902 -0.052 1.00 0.00 C ATOM 42 O TYR A 3 -6.639 3.809 1.137 1.00 0.00 O ATOM 43 CB TYR A 3 -4.855 5.828 -0.542 1.00 0.00 C ATOM 44 CG TYR A 3 -4.818 7.344 -0.816 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.123 7.862 -2.061 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.473 8.214 0.201 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.081 9.224 -2.281 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.428 9.572 -0.018 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.732 10.088 -1.258 1.00 0.00 C ATOM 50 OH TYR A 3 -4.690 11.448 -1.471 1.00 0.00 O ATOM 0 HA TYR A 3 -6.540 5.256 -1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.478 5.623 0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.200 5.309 -1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.396 7.197 -2.867 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.236 7.823 1.180 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.322 9.618 -3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.153 10.237 0.787 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.427 11.901 -0.643 1.00 0.00 H new ATOM 60 N GLN A 4 -6.272 2.869 -0.848 1.00 0.00 N ATOM 61 CA GLN A 4 -6.391 1.466 -0.326 1.00 0.00 C ATOM 62 C GLN A 4 -5.187 0.576 -0.678 1.00 0.00 C ATOM 63 O GLN A 4 -4.524 0.771 -1.678 1.00 0.00 O ATOM 64 CB GLN A 4 -7.712 0.903 -0.911 1.00 0.00 C ATOM 65 CG GLN A 4 -7.971 -0.595 -0.595 1.00 0.00 C ATOM 66 CD GLN A 4 -8.013 -0.868 0.914 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.685 -0.189 1.665 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.308 -1.861 1.387 1.00 0.00 N ATOM 0 H GLN A 4 -6.073 2.937 -1.846 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.403 1.475 0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.545 1.491 -0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.701 1.036 -1.993 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.915 -0.902 -1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.189 -1.202 -1.051 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.744 -2.431 0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.322 -2.066 2.386 1.00 0.00 H new ATOM 77 N CYS A 5 -4.962 -0.387 0.182 1.00 0.00 N ATOM 78 CA CYS A 5 -3.842 -1.363 0.023 1.00 0.00 C ATOM 79 C CYS A 5 -4.200 -2.428 -1.026 1.00 0.00 C ATOM 80 O CYS A 5 -5.350 -2.596 -1.379 1.00 0.00 O ATOM 81 CB CYS A 5 -3.597 -2.006 1.401 1.00 0.00 C ATOM 82 SG CYS A 5 -2.311 -3.273 1.524 1.00 0.00 S ATOM 0 H CYS A 5 -5.529 -0.540 1.016 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.939 -0.862 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.351 -1.210 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.535 -2.448 1.736 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.620 -3.086 2.609 1.00 0.00 H new ATOM 87 N GLN A 6 -3.186 -3.116 -1.484 1.00 0.00 N ATOM 88 CA GLN A 6 -3.354 -4.190 -2.518 1.00 0.00 C ATOM 89 C GLN A 6 -3.045 -5.583 -1.953 1.00 0.00 C ATOM 90 O GLN A 6 -2.785 -6.504 -2.703 1.00 0.00 O ATOM 91 CB GLN A 6 -2.402 -3.847 -3.699 1.00 0.00 C ATOM 92 CG GLN A 6 -3.169 -3.190 -4.863 1.00 0.00 C ATOM 93 CD GLN A 6 -4.088 -4.236 -5.515 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.643 -5.256 -6.005 1.00 0.00 O ATOM 95 NE2 GLN A 6 -5.373 -4.026 -5.543 1.00 0.00 N ATOM 0 H GLN A 6 -2.223 -2.977 -1.178 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.391 -4.222 -2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.617 -3.175 -3.353 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.912 -4.755 -4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.757 -2.348 -4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.469 -2.794 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.760 -3.175 -5.136 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.993 -4.713 -5.972 1.00 0.00 H new ATOM 104 N TYR A 7 -3.084 -5.699 -0.647 1.00 0.00 N ATOM 105 CA TYR A 7 -2.793 -7.013 0.011 1.00 0.00 C ATOM 106 C TYR A 7 -3.770 -7.298 1.152 1.00 0.00 C ATOM 107 O TYR A 7 -4.451 -8.305 1.144 1.00 0.00 O ATOM 108 CB TYR A 7 -1.346 -6.958 0.518 1.00 0.00 C ATOM 109 CG TYR A 7 -0.436 -6.611 -0.673 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.124 -7.563 -1.625 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.064 -5.331 -0.818 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.671 -7.238 -2.704 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.858 -5.011 -1.898 1.00 0.00 C ATOM 114 CZ TYR A 7 1.168 -5.960 -2.846 1.00 0.00 C ATOM 115 OH TYR A 7 1.968 -5.634 -3.922 1.00 0.00 O ATOM 0 H TYR A 7 -3.306 -4.937 -0.006 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.916 -7.827 -0.703 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.246 -6.210 1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.058 -7.916 0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.505 -8.568 -1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.169 -4.577 -0.081 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.906 -7.990 -3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.241 -4.006 -2.002 1.00 0.00 H new ATOM 0 HH TYR A 7 2.227 -4.691 -3.863 1.00 0.00 H new ATOM 125 N CYS A 8 -3.810 -6.393 2.098 1.00 0.00 N ATOM 126 CA CYS A 8 -4.721 -6.547 3.276 1.00 0.00 C ATOM 127 C CYS A 8 -5.875 -5.554 3.189 1.00 0.00 C ATOM 128 O CYS A 8 -6.078 -4.906 2.178 1.00 0.00 O ATOM 129 CB CYS A 8 -3.939 -6.297 4.575 1.00 0.00 C ATOM 130 SG CYS A 8 -3.412 -4.597 4.913 1.00 0.00 S ATOM 0 H CYS A 8 -3.244 -5.544 2.105 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.120 -7.561 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.555 -6.631 5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.051 -6.929 4.561 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.008 -4.040 3.810 1.00 0.00 H new ATOM 135 N GLU A 9 -6.589 -5.468 4.279 1.00 0.00 N ATOM 136 CA GLU A 9 -7.757 -4.547 4.368 1.00 0.00 C ATOM 137 C GLU A 9 -7.280 -3.280 5.088 1.00 0.00 C ATOM 138 O GLU A 9 -7.785 -2.903 6.127 1.00 0.00 O ATOM 139 CB GLU A 9 -8.894 -5.247 5.165 1.00 0.00 C ATOM 140 CG GLU A 9 -9.201 -6.673 4.630 1.00 0.00 C ATOM 141 CD GLU A 9 -9.558 -6.663 3.126 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.632 -6.568 2.334 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.742 -6.752 2.848 1.00 0.00 O ATOM 0 H GLU A 9 -6.408 -6.007 5.126 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.145 -4.289 3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.612 -5.309 6.216 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.798 -4.640 5.113 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.336 -7.315 4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.028 -7.102 5.196 1.00 0.00 H new ATOM 150 N PHE A 10 -6.295 -2.663 4.481 1.00 0.00 N ATOM 151 CA PHE A 10 -5.708 -1.411 5.044 1.00 0.00 C ATOM 152 C PHE A 10 -6.048 -0.248 4.117 1.00 0.00 C ATOM 153 O PHE A 10 -5.723 -0.267 2.948 1.00 0.00 O ATOM 154 CB PHE A 10 -4.161 -1.528 5.153 1.00 0.00 C ATOM 155 CG PHE A 10 -3.582 -0.203 5.697 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.840 0.165 7.004 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.822 0.643 4.904 1.00 0.00 C ATOM 158 CE1 PHE A 10 -3.352 1.352 7.509 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.333 1.836 5.413 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.599 2.186 6.713 1.00 0.00 C ATOM 0 H PHE A 10 -5.869 -2.979 3.610 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.120 -1.246 6.040 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.894 -2.353 5.814 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.733 -1.751 4.176 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.429 -0.483 7.636 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.609 0.370 3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.561 1.628 8.532 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.743 2.489 4.787 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.218 3.115 7.111 1.00 0.00 H new ATOM 170 N ARG A 11 -6.701 0.727 4.689 1.00 0.00 N ATOM 171 CA ARG A 11 -7.096 1.937 3.921 1.00 0.00 C ATOM 172 C ARG A 11 -6.409 3.074 4.670 1.00 0.00 C ATOM 173 O ARG A 11 -6.271 3.020 5.879 1.00 0.00 O ATOM 174 CB ARG A 11 -8.629 2.062 3.931 1.00 0.00 C ATOM 175 CG ARG A 11 -9.201 2.295 5.343 1.00 0.00 C ATOM 176 CD ARG A 11 -10.739 2.316 5.260 1.00 0.00 C ATOM 177 NE ARG A 11 -11.142 3.328 4.235 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.864 2.980 3.203 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.387 2.142 2.322 1.00 0.00 N ATOM 180 NH2 ARG A 11 -13.058 3.495 3.090 1.00 0.00 N ATOM 0 H ARG A 11 -6.980 0.734 5.670 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.805 1.924 2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.926 2.887 3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.065 1.155 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.871 1.506 6.019 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.832 3.237 5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.118 1.330 4.989 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.168 2.567 6.230 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.850 4.299 4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.449 1.758 2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.952 1.872 1.517 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.401 4.148 3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.648 3.245 2.297 1.00 0.00 H new ATOM 194 N SER A 12 -5.996 4.072 3.941 1.00 0.00 N ATOM 195 CA SER A 12 -5.298 5.228 4.588 1.00 0.00 C ATOM 196 C SER A 12 -5.759 6.543 3.953 1.00 0.00 C ATOM 197 O SER A 12 -6.432 6.533 2.941 1.00 0.00 O ATOM 198 CB SER A 12 -3.749 5.003 4.418 1.00 0.00 C ATOM 199 OG SER A 12 -3.573 3.638 4.102 1.00 0.00 O ATOM 0 H SER A 12 -6.109 4.142 2.930 1.00 0.00 H new ATOM 0 HA SER A 12 -5.539 5.290 5.649 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.349 5.639 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.217 5.261 5.334 1.00 0.00 H new ATOM 0 HG SER A 12 -3.412 3.130 4.924 1.00 0.00 H new ATOM 205 N ALA A 13 -5.370 7.631 4.569 1.00 0.00 N ATOM 206 CA ALA A 13 -5.749 8.987 4.058 1.00 0.00 C ATOM 207 C ALA A 13 -4.487 9.716 3.571 1.00 0.00 C ATOM 208 O ALA A 13 -4.472 10.925 3.443 1.00 0.00 O ATOM 209 CB ALA A 13 -6.415 9.760 5.207 1.00 0.00 C ATOM 0 H ALA A 13 -4.799 7.639 5.414 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.443 8.909 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.701 10.753 4.860 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.303 9.223 5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.714 9.854 6.037 1.00 0.00 H new ATOM 215 N ASP A 14 -3.464 8.938 3.315 1.00 0.00 N ATOM 216 CA ASP A 14 -2.162 9.489 2.833 1.00 0.00 C ATOM 217 C ASP A 14 -1.675 8.608 1.664 1.00 0.00 C ATOM 218 O ASP A 14 -1.945 7.421 1.657 1.00 0.00 O ATOM 219 CB ASP A 14 -1.206 9.458 4.029 1.00 0.00 C ATOM 220 CG ASP A 14 -0.010 10.378 3.768 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.803 9.952 2.974 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.021 11.438 4.371 1.00 0.00 O ATOM 0 H ASP A 14 -3.479 7.924 3.423 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.235 10.512 2.464 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.729 9.775 4.931 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.860 8.439 4.202 1.00 0.00 H new ATOM 227 N SER A 15 -0.968 9.191 0.725 1.00 0.00 N ATOM 228 CA SER A 15 -0.463 8.403 -0.452 1.00 0.00 C ATOM 229 C SER A 15 1.078 8.337 -0.506 1.00 0.00 C ATOM 230 O SER A 15 1.677 8.124 -1.542 1.00 0.00 O ATOM 231 CB SER A 15 -1.065 9.082 -1.708 1.00 0.00 C ATOM 232 OG SER A 15 -0.646 8.299 -2.817 1.00 0.00 O ATOM 0 H SER A 15 -0.717 10.180 0.720 1.00 0.00 H new ATOM 0 HA SER A 15 -0.774 7.361 -0.381 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.153 9.121 -1.647 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.714 10.110 -1.802 1.00 0.00 H new ATOM 0 HG SER A 15 0.293 8.044 -2.701 1.00 0.00 H new ATOM 238 N SER A 16 1.662 8.526 0.644 1.00 0.00 N ATOM 239 CA SER A 16 3.140 8.496 0.838 1.00 0.00 C ATOM 240 C SER A 16 3.308 7.392 1.885 1.00 0.00 C ATOM 241 O SER A 16 4.194 6.561 1.824 1.00 0.00 O ATOM 242 CB SER A 16 3.640 9.836 1.399 1.00 0.00 C ATOM 243 OG SER A 16 3.137 10.809 0.492 1.00 0.00 O ATOM 0 H SER A 16 1.145 8.710 1.504 1.00 0.00 H new ATOM 0 HA SER A 16 3.697 8.325 -0.083 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.270 10.006 2.410 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.728 9.865 1.449 1.00 0.00 H new ATOM 0 HG SER A 16 3.414 11.703 0.784 1.00 0.00 H new ATOM 249 N ASN A 17 2.411 7.433 2.842 1.00 0.00 N ATOM 250 CA ASN A 17 2.437 6.424 3.932 1.00 0.00 C ATOM 251 C ASN A 17 1.853 5.117 3.397 1.00 0.00 C ATOM 252 O ASN A 17 2.475 4.097 3.589 1.00 0.00 O ATOM 253 CB ASN A 17 1.600 6.906 5.128 1.00 0.00 C ATOM 254 CG ASN A 17 2.189 8.205 5.696 1.00 0.00 C ATOM 255 OD1 ASN A 17 3.371 8.310 5.958 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.402 9.219 5.908 1.00 0.00 N ATOM 0 H ASN A 17 1.664 8.125 2.909 1.00 0.00 H new ATOM 0 HA ASN A 17 3.464 6.274 4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.569 7.071 4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.581 6.138 5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.779 10.087 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.408 9.146 5.693 1.00 0.00 H new ATOM 263 N LEU A 18 0.709 5.127 2.748 1.00 0.00 N ATOM 264 CA LEU A 18 0.144 3.833 2.221 1.00 0.00 C ATOM 265 C LEU A 18 1.173 3.026 1.402 1.00 0.00 C ATOM 266 O LEU A 18 1.211 1.812 1.475 1.00 0.00 O ATOM 267 CB LEU A 18 -1.103 4.155 1.358 1.00 0.00 C ATOM 268 CG LEU A 18 -1.604 2.882 0.595 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.058 1.764 1.568 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.786 3.272 -0.289 1.00 0.00 C ATOM 0 H LEU A 18 0.148 5.958 2.561 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.129 3.207 3.071 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.900 4.539 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.861 4.940 0.642 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.775 2.497 0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.398 0.900 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.222 1.473 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.875 2.132 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.144 2.394 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.589 3.670 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.470 4.031 -1.005 1.00 0.00 H new ATOM 282 N LYS A 19 1.993 3.697 0.636 1.00 0.00 N ATOM 283 CA LYS A 19 3.000 2.936 -0.166 1.00 0.00 C ATOM 284 C LYS A 19 4.028 2.366 0.814 1.00 0.00 C ATOM 285 O LYS A 19 4.358 1.201 0.727 1.00 0.00 O ATOM 286 CB LYS A 19 3.661 3.882 -1.177 1.00 0.00 C ATOM 287 CG LYS A 19 4.632 3.051 -2.062 1.00 0.00 C ATOM 288 CD LYS A 19 4.875 3.756 -3.409 1.00 0.00 C ATOM 289 CE LYS A 19 5.595 5.108 -3.228 1.00 0.00 C ATOM 290 NZ LYS A 19 5.564 5.857 -4.514 1.00 0.00 N ATOM 0 H LYS A 19 2.012 4.711 0.531 1.00 0.00 H new ATOM 0 HA LYS A 19 2.537 2.123 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.904 4.366 -1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.203 4.673 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.580 2.913 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.216 2.058 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.471 3.111 -4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.921 3.917 -3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.110 5.689 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.626 4.945 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.049 6.770 -4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.045 5.302 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.577 6.023 -4.795 1.00 0.00 H new ATOM 304 N THR A 20 4.519 3.182 1.713 1.00 0.00 N ATOM 305 CA THR A 20 5.519 2.675 2.705 1.00 0.00 C ATOM 306 C THR A 20 4.893 1.454 3.407 1.00 0.00 C ATOM 307 O THR A 20 5.557 0.456 3.594 1.00 0.00 O ATOM 308 CB THR A 20 5.830 3.807 3.700 1.00 0.00 C ATOM 309 OG1 THR A 20 6.425 4.809 2.886 1.00 0.00 O ATOM 310 CG2 THR A 20 6.940 3.379 4.683 1.00 0.00 C ATOM 0 H THR A 20 4.274 4.168 1.804 1.00 0.00 H new ATOM 0 HA THR A 20 6.454 2.373 2.234 1.00 0.00 H new ATOM 0 HB THR A 20 4.939 4.100 4.255 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.726 5.384 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.145 4.194 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.614 2.500 5.240 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.846 3.140 4.127 1.00 0.00 H new ATOM 318 N HIS A 21 3.638 1.571 3.785 1.00 0.00 N ATOM 319 CA HIS A 21 2.901 0.460 4.465 1.00 0.00 C ATOM 320 C HIS A 21 3.192 -0.803 3.633 1.00 0.00 C ATOM 321 O HIS A 21 3.753 -1.745 4.148 1.00 0.00 O ATOM 322 CB HIS A 21 1.379 0.816 4.488 1.00 0.00 C ATOM 323 CG HIS A 21 0.522 -0.428 4.745 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.206 -0.902 5.904 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.073 -1.302 3.847 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.517 -1.966 5.761 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.713 -2.252 4.497 1.00 0.00 N ATOM 0 H HIS A 21 3.082 2.415 3.645 1.00 0.00 H new ATOM 0 HA HIS A 21 3.209 0.302 5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.188 1.558 5.263 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.094 1.267 3.537 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.485 -0.498 6.798 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.019 -1.216 2.772 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.910 -2.547 6.582 1.00 0.00 H new ATOM 335 N ILE A 22 2.807 -0.780 2.378 1.00 0.00 N ATOM 336 CA ILE A 22 3.054 -1.955 1.484 1.00 0.00 C ATOM 337 C ILE A 22 4.495 -2.496 1.582 1.00 0.00 C ATOM 338 O ILE A 22 4.686 -3.653 1.883 1.00 0.00 O ATOM 339 CB ILE A 22 2.737 -1.542 0.006 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.201 -1.300 -0.121 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.235 -2.643 -0.973 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.822 -0.835 -1.543 1.00 0.00 C ATOM 0 H ILE A 22 2.331 0.005 1.934 1.00 0.00 H new ATOM 0 HA ILE A 22 2.398 -2.762 1.811 1.00 0.00 H new ATOM 0 HB ILE A 22 3.258 -0.621 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.665 -2.218 0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.888 -0.550 0.605 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.010 -2.347 -1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.312 -2.771 -0.860 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.733 -3.584 -0.748 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.255 -0.675 -1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.339 0.097 -1.771 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.113 -1.598 -2.265 1.00 0.00 H new ATOM 354 N LYS A 23 5.461 -1.657 1.330 1.00 0.00 N ATOM 355 CA LYS A 23 6.900 -2.085 1.394 1.00 0.00 C ATOM 356 C LYS A 23 7.328 -2.788 2.688 1.00 0.00 C ATOM 357 O LYS A 23 7.958 -3.825 2.660 1.00 0.00 O ATOM 358 CB LYS A 23 7.794 -0.840 1.188 1.00 0.00 C ATOM 359 CG LYS A 23 7.560 -0.258 -0.226 1.00 0.00 C ATOM 360 CD LYS A 23 8.213 -1.170 -1.305 1.00 0.00 C ATOM 361 CE LYS A 23 7.520 -0.942 -2.657 1.00 0.00 C ATOM 362 NZ LYS A 23 6.096 -1.383 -2.566 1.00 0.00 N ATOM 0 H LYS A 23 5.319 -0.679 1.079 1.00 0.00 H new ATOM 0 HA LYS A 23 7.018 -2.829 0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.566 -0.088 1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.843 -1.109 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.491 -0.168 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.980 0.746 -0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.277 -0.949 -1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.127 -2.216 -1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.569 0.112 -2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.035 -1.498 -3.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.765 -1.682 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.021 -2.180 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.509 -0.594 -2.227 1.00 0.00 H new ATOM 376 N THR A 24 6.964 -2.192 3.788 1.00 0.00 N ATOM 377 CA THR A 24 7.308 -2.739 5.136 1.00 0.00 C ATOM 378 C THR A 24 6.459 -3.930 5.627 1.00 0.00 C ATOM 379 O THR A 24 6.981 -4.831 6.255 1.00 0.00 O ATOM 380 CB THR A 24 7.193 -1.586 6.148 1.00 0.00 C ATOM 381 OG1 THR A 24 5.843 -1.161 6.013 1.00 0.00 O ATOM 382 CG2 THR A 24 8.028 -0.357 5.727 1.00 0.00 C ATOM 0 H THR A 24 6.428 -1.325 3.812 1.00 0.00 H new ATOM 0 HA THR A 24 8.316 -3.144 5.048 1.00 0.00 H new ATOM 0 HB THR A 24 7.515 -1.918 7.135 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.778 -0.505 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.916 0.431 6.471 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.078 -0.639 5.652 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.680 0.005 4.760 1.00 0.00 H new ATOM 390 N LYS A 25 5.189 -3.902 5.324 1.00 0.00 N ATOM 391 CA LYS A 25 4.244 -4.983 5.743 1.00 0.00 C ATOM 392 C LYS A 25 3.985 -6.111 4.742 1.00 0.00 C ATOM 393 O LYS A 25 3.717 -7.222 5.155 1.00 0.00 O ATOM 394 CB LYS A 25 2.900 -4.313 6.105 1.00 0.00 C ATOM 395 CG LYS A 25 3.128 -3.394 7.334 1.00 0.00 C ATOM 396 CD LYS A 25 1.810 -3.158 8.091 1.00 0.00 C ATOM 397 CE LYS A 25 2.051 -2.205 9.274 1.00 0.00 C ATOM 398 NZ LYS A 25 3.043 -2.787 10.226 1.00 0.00 N ATOM 0 H LYS A 25 4.753 -3.152 4.787 1.00 0.00 H new ATOM 0 HA LYS A 25 4.731 -5.484 6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.526 -3.733 5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.148 -5.069 6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.860 -3.847 8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.542 -2.440 7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.064 -2.735 7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.412 -4.107 8.452 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.412 -1.245 8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.111 -2.015 9.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.006 -2.268 11.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.817 -3.788 10.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.998 -2.711 9.821 1.00 0.00 H new ATOM 412 N HIS A 26 4.065 -5.815 3.475 1.00 0.00 N ATOM 413 CA HIS A 26 3.820 -6.850 2.423 1.00 0.00 C ATOM 414 C HIS A 26 5.054 -7.123 1.555 1.00 0.00 C ATOM 415 O HIS A 26 5.058 -6.891 0.361 1.00 0.00 O ATOM 416 CB HIS A 26 2.657 -6.363 1.559 1.00 0.00 C ATOM 417 CG HIS A 26 1.414 -6.158 2.418 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.809 -7.070 3.111 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.674 -5.018 2.630 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.221 -6.555 3.703 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.334 -5.280 3.423 1.00 0.00 N ATOM 0 H HIS A 26 4.293 -4.888 3.116 1.00 0.00 H new ATOM 0 HA HIS A 26 3.584 -7.796 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.926 -5.428 1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.449 -7.089 0.773 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.892 -4.050 2.205 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.897 -7.103 4.342 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.051 -4.633 3.751 1.00 0.00 H new