USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 167 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 11 THR OG1 : rot -129:sc= 0.713! USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0.595 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -17:sc= 0.301 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.0271 (180deg=-0.181) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.411 2.850 -4.484 1.00 0.00 N ATOM 19 CA CYS A 2 -7.197 3.145 -3.736 1.00 0.00 C ATOM 20 C CYS A 2 -7.274 2.556 -2.341 1.00 0.00 C ATOM 21 O CYS A 2 -7.953 3.067 -1.449 1.00 0.00 O ATOM 22 CB CYS A 2 -6.942 4.663 -3.718 1.00 0.00 C ATOM 23 SG CYS A 2 -7.146 5.514 -2.106 1.00 0.00 S ATOM 0 HA CYS A 2 -6.346 2.677 -4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.926 4.842 -4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.616 5.130 -4.437 1.00 0.00 H new ATOM 28 N ARG A 3 -6.580 1.448 -2.176 1.00 0.00 N ATOM 29 CA ARG A 3 -6.550 0.749 -0.913 1.00 0.00 C ATOM 30 C ARG A 3 -5.670 1.474 0.077 1.00 0.00 C ATOM 31 O ARG A 3 -4.444 1.358 0.060 1.00 0.00 O ATOM 32 CB ARG A 3 -6.075 -0.691 -1.115 1.00 0.00 C ATOM 33 CG ARG A 3 -7.200 -1.713 -1.299 1.00 0.00 C ATOM 34 CD ARG A 3 -8.581 -1.112 -1.065 1.00 0.00 C ATOM 35 NE ARG A 3 -9.652 -2.017 -1.474 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.203 -2.919 -0.668 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.773 -3.048 0.580 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.181 -3.698 -1.112 1.00 0.00 N ATOM 0 H ARG A 3 -6.024 1.011 -2.911 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.561 0.722 -0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.424 -0.726 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.472 -0.985 -0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.152 -2.123 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.048 -2.544 -0.610 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.696 -0.870 -0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.667 -0.177 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.996 -1.953 -2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.018 -2.454 0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.197 -3.741 1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.511 -3.605 -2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.603 -4.390 -0.493 1.00 0.00 H new ATOM 52 N TYR A 4 -6.325 2.217 0.945 1.00 0.00 N ATOM 53 CA TYR A 4 -5.645 2.975 1.975 1.00 0.00 C ATOM 54 C TYR A 4 -4.800 2.039 2.823 1.00 0.00 C ATOM 55 O TYR A 4 -4.425 0.951 2.382 1.00 0.00 O ATOM 56 CB TYR A 4 -6.666 3.696 2.860 1.00 0.00 C ATOM 57 CG TYR A 4 -6.282 5.115 3.210 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.256 6.108 2.241 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.949 5.461 4.514 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.909 7.408 2.559 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.600 6.758 4.841 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.582 7.728 3.859 1.00 0.00 C ATOM 63 OH TYR A 4 -5.237 9.020 4.181 1.00 0.00 O ATOM 0 H TYR A 4 -7.340 2.312 0.957 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.001 3.717 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.630 3.706 2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.798 3.128 3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.511 5.861 1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.963 4.704 5.284 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.894 8.169 1.793 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.343 7.011 5.859 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.036 9.076 5.139 1.00 0.00 H new ATOM 73 N LEU A 5 -4.517 2.457 4.042 1.00 0.00 N ATOM 74 CA LEU A 5 -3.728 1.646 4.962 1.00 0.00 C ATOM 75 C LEU A 5 -4.504 0.409 5.394 1.00 0.00 C ATOM 76 O LEU A 5 -5.561 0.512 6.015 1.00 0.00 O ATOM 77 CB LEU A 5 -3.327 2.465 6.187 1.00 0.00 C ATOM 78 CG LEU A 5 -2.238 1.834 7.054 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.862 2.214 6.536 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.403 2.255 8.507 1.00 0.00 C ATOM 0 H LEU A 5 -4.820 3.354 4.422 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.826 1.325 4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.984 3.445 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.212 2.629 6.802 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.336 0.750 7.000 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.098 1.757 7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.749 1.860 5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.751 3.298 6.560 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.619 1.796 9.110 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.331 3.340 8.582 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.378 1.930 8.871 1.00 0.00 H new ATOM 92 N PHE A 6 -3.969 -0.762 5.062 1.00 0.00 N ATOM 93 CA PHE A 6 -4.606 -2.025 5.417 1.00 0.00 C ATOM 94 C PHE A 6 -5.657 -2.425 4.384 1.00 0.00 C ATOM 95 O PHE A 6 -6.646 -3.080 4.713 1.00 0.00 O ATOM 96 CB PHE A 6 -5.250 -1.916 6.801 1.00 0.00 C ATOM 97 CG PHE A 6 -5.322 -3.222 7.538 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.191 -4.009 7.689 1.00 0.00 C ATOM 99 CD2 PHE A 6 -6.517 -3.662 8.082 1.00 0.00 C ATOM 100 CE1 PHE A 6 -4.253 -5.211 8.367 1.00 0.00 C ATOM 101 CE2 PHE A 6 -6.585 -4.862 8.763 1.00 0.00 C ATOM 102 CZ PHE A 6 -5.450 -5.637 8.906 1.00 0.00 C ATOM 0 H PHE A 6 -3.094 -0.862 4.547 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.837 -2.797 5.435 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.685 -1.202 7.400 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.257 -1.514 6.693 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.251 -3.679 7.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.407 -3.060 7.973 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.366 -5.817 8.475 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.523 -5.194 9.183 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.500 -6.575 9.439 1.00 0.00 H new ATOM 112 N GLY A 7 -5.437 -2.030 3.132 1.00 0.00 N ATOM 113 CA GLY A 7 -6.377 -2.365 2.076 1.00 0.00 C ATOM 114 C GLY A 7 -5.862 -3.469 1.169 1.00 0.00 C ATOM 115 O GLY A 7 -4.733 -3.406 0.685 1.00 0.00 O ATOM 0 H GLY A 7 -4.628 -1.486 2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.323 -2.676 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.582 -1.475 1.480 1.00 0.00 H new ATOM 119 N GLY A 8 -6.695 -4.479 0.936 1.00 0.00 N ATOM 120 CA GLY A 8 -6.298 -5.582 0.079 1.00 0.00 C ATOM 121 C GLY A 8 -5.944 -5.126 -1.323 1.00 0.00 C ATOM 122 O GLY A 8 -6.794 -4.611 -2.049 1.00 0.00 O ATOM 0 H GLY A 8 -7.635 -4.553 1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.441 -6.091 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.109 -6.309 0.028 1.00 0.00 H new ATOM 126 N CYS A 9 -4.682 -5.309 -1.701 1.00 0.00 N ATOM 127 CA CYS A 9 -4.211 -4.908 -3.023 1.00 0.00 C ATOM 128 C CYS A 9 -3.561 -6.075 -3.760 1.00 0.00 C ATOM 129 O CYS A 9 -2.847 -6.878 -3.159 1.00 0.00 O ATOM 130 CB CYS A 9 -3.205 -3.762 -2.898 1.00 0.00 C ATOM 131 SG CYS A 9 -1.929 -4.031 -1.622 1.00 0.00 S ATOM 0 H CYS A 9 -3.967 -5.733 -1.110 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.077 -4.577 -3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.716 -3.615 -3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.744 -2.842 -2.670 1.00 0.00 H new ATOM 136 N LYS A 10 -3.798 -6.153 -5.067 1.00 0.00 N ATOM 137 CA LYS A 10 -3.218 -7.211 -5.883 1.00 0.00 C ATOM 138 C LYS A 10 -1.820 -6.815 -6.334 1.00 0.00 C ATOM 139 O LYS A 10 -0.995 -7.663 -6.680 1.00 0.00 O ATOM 140 CB LYS A 10 -4.104 -7.498 -7.099 1.00 0.00 C ATOM 141 CG LYS A 10 -5.123 -8.602 -6.862 1.00 0.00 C ATOM 142 CD LYS A 10 -4.529 -9.976 -7.132 1.00 0.00 C ATOM 143 CE LYS A 10 -5.325 -10.726 -8.189 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.593 -12.134 -7.787 1.00 0.00 N ATOM 0 H LYS A 10 -4.386 -5.497 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.152 -8.118 -5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.629 -6.585 -7.380 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.471 -7.774 -7.942 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.480 -8.554 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.988 -8.445 -7.507 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.495 -9.869 -7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.512 -10.555 -6.208 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.270 -10.212 -8.364 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.777 -10.715 -9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.138 -12.611 -8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.691 -12.632 -7.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.138 -12.144 -6.901 1.00 0.00 H new ATOM 158 N THR A 11 -1.564 -5.514 -6.311 1.00 0.00 N ATOM 159 CA THR A 11 -0.270 -4.968 -6.697 1.00 0.00 C ATOM 160 C THR A 11 -0.044 -3.624 -6.025 1.00 0.00 C ATOM 161 O THR A 11 -0.857 -3.174 -5.218 1.00 0.00 O ATOM 162 CB THR A 11 -0.170 -4.802 -8.218 1.00 0.00 C ATOM 163 OG1 THR A 11 0.182 -3.473 -8.562 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.453 -5.125 -8.947 1.00 0.00 C ATOM 0 H THR A 11 -2.244 -4.810 -6.025 1.00 0.00 H new ATOM 0 HA THR A 11 0.497 -5.671 -6.373 1.00 0.00 H new ATOM 0 HB THR A 11 0.598 -5.512 -8.525 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.445 -3.132 -9.233 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.308 -4.985 -10.018 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.732 -6.160 -8.750 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.246 -4.463 -8.599 1.00 0.00 H new ATOM 172 N THR A 12 1.057 -2.983 -6.378 1.00 0.00 N ATOM 173 CA THR A 12 1.385 -1.680 -5.824 1.00 0.00 C ATOM 174 C THR A 12 0.476 -0.609 -6.417 1.00 0.00 C ATOM 175 O THR A 12 0.196 0.407 -5.782 1.00 0.00 O ATOM 176 CB THR A 12 2.847 -1.336 -6.104 1.00 0.00 C ATOM 177 OG1 THR A 12 3.704 -2.011 -5.200 1.00 0.00 O ATOM 178 CG2 THR A 12 3.134 0.142 -5.996 1.00 0.00 C ATOM 0 H THR A 12 1.739 -3.343 -7.046 1.00 0.00 H new ATOM 0 HA THR A 12 1.232 -1.715 -4.745 1.00 0.00 H new ATOM 0 HB THR A 12 3.033 -1.655 -7.130 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.184 -2.329 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.188 0.324 -6.205 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.522 0.685 -6.716 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.900 0.485 -4.988 1.00 0.00 H new ATOM 186 N SER A 13 0.020 -0.851 -7.640 1.00 0.00 N ATOM 187 CA SER A 13 -0.856 0.080 -8.330 1.00 0.00 C ATOM 188 C SER A 13 -2.310 -0.128 -7.918 1.00 0.00 C ATOM 189 O SER A 13 -3.225 0.396 -8.552 1.00 0.00 O ATOM 190 CB SER A 13 -0.717 -0.080 -9.845 1.00 0.00 C ATOM 191 OG SER A 13 -0.675 -1.447 -10.214 1.00 0.00 O ATOM 0 H SER A 13 0.246 -1.690 -8.175 1.00 0.00 H new ATOM 0 HA SER A 13 -0.559 1.090 -8.049 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.554 0.408 -10.343 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.191 0.419 -10.184 1.00 0.00 H new ATOM 0 HG SER A 13 -0.587 -1.521 -11.187 1.00 0.00 H new ATOM 197 N ASP A 14 -2.517 -0.899 -6.855 1.00 0.00 N ATOM 198 CA ASP A 14 -3.860 -1.177 -6.365 1.00 0.00 C ATOM 199 C ASP A 14 -4.141 -0.426 -5.066 1.00 0.00 C ATOM 200 O ASP A 14 -5.192 -0.612 -4.450 1.00 0.00 O ATOM 201 CB ASP A 14 -4.041 -2.681 -6.147 1.00 0.00 C ATOM 202 CG ASP A 14 -4.481 -3.398 -7.409 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.007 -3.021 -8.500 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.298 -4.337 -7.304 1.00 0.00 O ATOM 0 H ASP A 14 -1.771 -1.342 -6.318 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.570 -0.834 -7.117 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.102 -3.110 -5.797 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.779 -2.846 -5.362 1.00 0.00 H new ATOM 209 N CYS A 15 -3.204 0.423 -4.651 1.00 0.00 N ATOM 210 CA CYS A 15 -3.372 1.192 -3.423 1.00 0.00 C ATOM 211 C CYS A 15 -3.382 2.688 -3.698 1.00 0.00 C ATOM 212 O CYS A 15 -3.196 3.133 -4.830 1.00 0.00 O ATOM 213 CB CYS A 15 -2.265 0.855 -2.418 1.00 0.00 C ATOM 214 SG CYS A 15 -2.008 -0.930 -2.167 1.00 0.00 S ATOM 0 H CYS A 15 -2.327 0.594 -5.143 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.337 0.917 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.331 1.301 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.507 1.315 -1.460 1.00 0.00 H new ATOM 219 N CYS A 16 -3.620 3.449 -2.642 1.00 0.00 N ATOM 220 CA CYS A 16 -3.686 4.897 -2.717 1.00 0.00 C ATOM 221 C CYS A 16 -2.372 5.527 -3.153 1.00 0.00 C ATOM 222 O CYS A 16 -1.697 5.020 -4.046 1.00 0.00 O ATOM 223 CB CYS A 16 -4.185 5.442 -1.384 1.00 0.00 C ATOM 224 SG CYS A 16 -5.760 4.684 -0.865 1.00 0.00 S ATOM 0 H CYS A 16 -3.773 3.077 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.396 5.172 -3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.430 5.265 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.313 6.522 -1.462 1.00 0.00 H new ATOM 229 N LYS A 17 -2.047 6.657 -2.558 1.00 0.00 N ATOM 230 CA LYS A 17 -0.843 7.393 -2.923 1.00 0.00 C ATOM 231 C LYS A 17 0.350 6.987 -2.085 1.00 0.00 C ATOM 232 O LYS A 17 1.254 6.294 -2.552 1.00 0.00 O ATOM 233 CB LYS A 17 -1.083 8.894 -2.772 1.00 0.00 C ATOM 234 CG LYS A 17 -1.834 9.513 -3.938 1.00 0.00 C ATOM 235 CD LYS A 17 -1.361 10.932 -4.206 1.00 0.00 C ATOM 236 CE LYS A 17 -0.662 11.039 -5.550 1.00 0.00 C ATOM 237 NZ LYS A 17 -1.595 10.784 -6.682 1.00 0.00 N ATOM 0 H LYS A 17 -2.598 7.090 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.619 7.152 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.644 9.073 -1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.122 9.397 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.690 8.904 -4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.903 9.518 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.213 11.612 -4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.681 11.246 -3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.227 12.033 -5.655 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.161 10.325 -5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.206 11.199 -7.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.713 9.759 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.518 11.216 -6.475 1.00 0.00 H new ATOM 251 N HIS A 18 0.354 7.453 -0.848 1.00 0.00 N ATOM 252 CA HIS A 18 1.444 7.174 0.064 1.00 0.00 C ATOM 253 C HIS A 18 1.546 5.690 0.385 1.00 0.00 C ATOM 254 O HIS A 18 2.501 5.247 1.024 1.00 0.00 O ATOM 255 CB HIS A 18 1.271 7.972 1.353 1.00 0.00 C ATOM 256 CG HIS A 18 1.233 9.453 1.140 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.522 10.312 1.950 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.824 10.227 0.200 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.676 11.550 1.517 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.461 11.526 0.457 1.00 0.00 N ATOM 0 H HIS A 18 -0.390 8.028 -0.453 1.00 0.00 H new ATOM 0 HA HIS A 18 2.369 7.474 -0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.349 7.660 1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.089 7.732 2.032 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.462 9.886 -0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.234 12.432 1.956 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.751 12.341 -0.084 1.00 0.00 H new ATOM 269 N LEU A 19 0.550 4.933 -0.041 1.00 0.00 N ATOM 270 CA LEU A 19 0.514 3.504 0.223 1.00 0.00 C ATOM 271 C LEU A 19 1.109 2.689 -0.916 1.00 0.00 C ATOM 272 O LEU A 19 0.789 2.896 -2.086 1.00 0.00 O ATOM 273 CB LEU A 19 -0.924 3.069 0.475 1.00 0.00 C ATOM 274 CG LEU A 19 -1.526 3.624 1.761 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.802 4.392 1.467 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.786 2.511 2.756 1.00 0.00 C ATOM 0 H LEU A 19 -0.247 5.284 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 19 1.124 3.317 1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.540 3.384 -0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.962 1.980 0.509 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.808 4.314 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.216 4.780 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.581 5.221 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.527 3.727 0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.215 2.930 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.482 1.792 2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.848 2.010 2.995 1.00 0.00 H new ATOM 288 N GLY A 20 1.967 1.742 -0.549 1.00 0.00 N ATOM 289 CA GLY A 20 2.593 0.876 -1.526 1.00 0.00 C ATOM 290 C GLY A 20 2.341 -0.588 -1.216 1.00 0.00 C ATOM 291 O GLY A 20 2.561 -1.035 -0.088 1.00 0.00 O ATOM 0 H GLY A 20 2.240 1.560 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.209 1.110 -2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.666 1.065 -1.546 1.00 0.00 H new ATOM 295 N CYS A 21 1.862 -1.332 -2.207 1.00 0.00 N ATOM 296 CA CYS A 21 1.567 -2.745 -2.023 1.00 0.00 C ATOM 297 C CYS A 21 2.842 -3.584 -2.045 1.00 0.00 C ATOM 298 O CYS A 21 3.847 -3.192 -2.638 1.00 0.00 O ATOM 299 CB CYS A 21 0.601 -3.232 -3.105 1.00 0.00 C ATOM 300 SG CYS A 21 -0.332 -4.734 -2.659 1.00 0.00 S ATOM 0 H CYS A 21 1.670 -0.979 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 21 1.099 -2.864 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.106 -2.433 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.164 -3.426 -4.018 1.00 0.00 H new ATOM 405 N TYR A 27 -1.760 -6.438 1.753 1.00 0.00 N ATOM 406 CA TYR A 27 -2.317 -5.131 2.086 1.00 0.00 C ATOM 407 C TYR A 27 -1.420 -4.004 1.596 1.00 0.00 C ATOM 408 O TYR A 27 -0.420 -4.236 0.917 1.00 0.00 O ATOM 409 CB TYR A 27 -2.541 -4.993 3.591 1.00 0.00 C ATOM 410 CG TYR A 27 -1.331 -5.334 4.435 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.124 -4.671 4.255 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.401 -6.317 5.415 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.980 -4.977 5.030 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.301 -6.628 6.192 1.00 0.00 C ATOM 415 CZ TYR A 27 0.886 -5.956 5.996 1.00 0.00 C ATOM 416 OH TYR A 27 1.982 -6.263 6.769 1.00 0.00 O ATOM 0 HA TYR A 27 -3.279 -5.056 1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.844 -3.969 3.809 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.368 -5.640 3.884 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.046 -3.905 3.498 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.329 -6.846 5.572 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.911 -4.451 4.879 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.371 -7.394 6.950 1.00 0.00 H new ATOM 0 HH TYR A 27 1.747 -6.973 7.402 1.00 0.00 H new ATOM 426 N CYS A 28 -1.797 -2.780 1.946 1.00 0.00 N ATOM 427 CA CYS A 28 -1.040 -1.599 1.549 1.00 0.00 C ATOM 428 C CYS A 28 -0.385 -0.940 2.755 1.00 0.00 C ATOM 429 O CYS A 28 -1.038 -0.689 3.769 1.00 0.00 O ATOM 430 CB CYS A 28 -1.955 -0.594 0.846 1.00 0.00 C ATOM 431 SG CYS A 28 -3.010 -1.323 -0.447 1.00 0.00 S ATOM 0 H CYS A 28 -2.626 -2.579 2.506 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.258 -1.917 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.591 -0.115 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.342 0.189 0.400 1.00 0.00 H new ATOM 436 N ALA A 29 0.909 -0.657 2.637 1.00 0.00 N ATOM 437 CA ALA A 29 1.654 -0.022 3.716 1.00 0.00 C ATOM 438 C ALA A 29 2.341 1.244 3.224 1.00 0.00 C ATOM 439 O ALA A 29 2.788 1.313 2.078 1.00 0.00 O ATOM 440 CB ALA A 29 2.671 -0.991 4.297 1.00 0.00 C ATOM 0 H ALA A 29 1.462 -0.858 1.804 1.00 0.00 H new ATOM 0 HA ALA A 29 0.952 0.256 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.220 -0.503 5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.156 -1.868 4.689 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.368 -1.298 3.517 1.00 0.00 H new ATOM 446 N TRP A 30 2.420 2.250 4.089 1.00 0.00 N ATOM 447 CA TRP A 30 3.051 3.513 3.724 1.00 0.00 C ATOM 448 C TRP A 30 4.359 3.277 2.988 1.00 0.00 C ATOM 449 O TRP A 30 5.191 2.480 3.420 1.00 0.00 O ATOM 450 CB TRP A 30 3.313 4.371 4.956 1.00 0.00 C ATOM 451 CG TRP A 30 2.081 4.687 5.735 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.832 4.330 7.021 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.936 5.419 5.288 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.600 4.796 7.413 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.029 5.469 6.365 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.588 6.037 4.085 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.202 6.113 6.271 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.634 6.676 3.994 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.517 6.710 5.082 1.00 0.00 C ATOM 0 H TRP A 30 2.057 2.216 5.042 1.00 0.00 H new ATOM 0 HA TRP A 30 2.362 4.040 3.064 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.021 3.855 5.605 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.786 5.303 4.646 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.505 3.762 7.646 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.180 4.663 8.333 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.262 6.016 3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.884 6.140 7.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.913 7.158 3.069 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.465 7.218 4.979 1.00 0.00 H new