USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 227 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -174:sc= 0 (180deg=-0.0653) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 2.37 (180deg=2.15) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0364) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= 1.22 (180deg=0.752) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -168:sc= -0.0951 (180deg=-0.391) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 1.25 (180deg=1.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.824 -9.151 0.932 1.00 0.00 N ATOM 16 CA CYS A 2 7.381 -7.818 0.951 1.00 0.00 C ATOM 17 C CYS A 2 7.170 -7.311 -0.431 1.00 0.00 C ATOM 18 O CYS A 2 7.727 -7.838 -1.412 1.00 0.00 O ATOM 19 CB CYS A 2 8.345 -6.943 1.687 1.00 0.00 C ATOM 20 SG CYS A 2 10.056 -6.996 1.079 1.00 0.00 S ATOM 0 HA CYS A 2 6.427 -7.791 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.990 -5.914 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.341 -7.229 2.739 1.00 0.00 H new ATOM 25 N ARG A 3 6.382 -6.314 -0.510 1.00 0.00 N ATOM 26 CA ARG A 3 6.034 -5.708 -1.750 1.00 0.00 C ATOM 27 C ARG A 3 7.090 -4.672 -2.100 1.00 0.00 C ATOM 28 O ARG A 3 7.467 -3.834 -1.245 1.00 0.00 O ATOM 29 CB ARG A 3 4.674 -5.037 -1.620 1.00 0.00 C ATOM 30 CG ARG A 3 4.012 -4.702 -2.931 1.00 0.00 C ATOM 31 CD ARG A 3 3.523 -5.954 -3.654 1.00 0.00 C ATOM 32 NE ARG A 3 2.540 -6.699 -2.849 1.00 0.00 N ATOM 33 CZ ARG A 3 1.684 -7.613 -3.311 1.00 0.00 C ATOM 34 NH1 ARG A 3 1.572 -7.837 -4.615 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.912 -8.283 -2.459 1.00 0.00 N ATOM 0 H ARG A 3 5.944 -5.878 0.301 1.00 0.00 H new ATOM 0 HA ARG A 3 5.985 -6.462 -2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.013 -5.692 -1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.790 -4.120 -1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.170 -4.033 -2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.716 -4.166 -3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.075 -5.672 -4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.372 -6.599 -3.880 1.00 0.00 H new ATOM 0 HE ARG A 3 2.511 -6.499 -1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.143 -7.308 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.915 -8.538 -4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.976 -8.097 -1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.256 -8.983 -2.807 1.00 0.00 H new ATOM 49 N TYR A 4 7.595 -4.743 -3.313 1.00 0.00 N ATOM 50 CA TYR A 4 8.557 -3.831 -3.788 1.00 0.00 C ATOM 51 C TYR A 4 7.870 -2.604 -4.372 1.00 0.00 C ATOM 52 O TYR A 4 6.650 -2.432 -4.226 1.00 0.00 O ATOM 53 CB TYR A 4 9.431 -4.503 -4.823 1.00 0.00 C ATOM 54 CG TYR A 4 10.280 -5.640 -4.303 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.338 -6.844 -4.987 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.028 -5.515 -3.128 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.112 -7.888 -4.529 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.797 -6.554 -2.669 1.00 0.00 C ATOM 59 CZ TYR A 4 11.841 -7.739 -3.373 1.00 0.00 C ATOM 60 OH TYR A 4 12.613 -8.787 -2.911 1.00 0.00 O ATOM 0 H TYR A 4 7.330 -5.457 -3.992 1.00 0.00 H new ATOM 0 HA TYR A 4 9.187 -3.507 -2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.795 -4.881 -5.623 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.087 -3.753 -5.265 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.766 -6.966 -5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.000 -4.588 -2.575 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.146 -8.819 -5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.367 -6.444 -1.758 1.00 0.00 H new ATOM 0 HH TYR A 4 13.066 -8.520 -2.084 1.00 0.00 H new ATOM 70 N MET A 5 8.623 -1.778 -5.064 1.00 0.00 N ATOM 71 CA MET A 5 8.117 -0.504 -5.521 1.00 0.00 C ATOM 72 C MET A 5 7.075 -0.687 -6.612 1.00 0.00 C ATOM 73 O MET A 5 7.186 -1.587 -7.447 1.00 0.00 O ATOM 74 CB MET A 5 9.256 0.399 -5.995 1.00 0.00 C ATOM 75 CG MET A 5 8.893 1.856 -5.978 1.00 0.00 C ATOM 76 SD MET A 5 10.204 2.925 -6.553 1.00 0.00 S ATOM 77 CE MET A 5 9.541 4.511 -6.063 1.00 0.00 C ATOM 0 H MET A 5 9.591 -1.967 -5.323 1.00 0.00 H new ATOM 0 HA MET A 5 7.631 -0.016 -4.676 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.127 0.240 -5.360 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.542 0.113 -7.007 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.011 2.010 -6.600 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.621 2.142 -4.962 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.184 5.306 -6.441 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.538 4.629 -6.474 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.496 4.566 -4.975 1.00 0.00 H new ATOM 87 N PHE A 6 6.029 0.137 -6.534 1.00 0.00 N ATOM 88 CA PHE A 6 4.880 0.159 -7.456 1.00 0.00 C ATOM 89 C PHE A 6 3.941 -1.005 -7.229 1.00 0.00 C ATOM 90 O PHE A 6 2.882 -1.091 -7.848 1.00 0.00 O ATOM 91 CB PHE A 6 5.281 0.307 -8.933 1.00 0.00 C ATOM 92 CG PHE A 6 5.968 1.606 -9.222 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.336 1.710 -9.112 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.241 2.727 -9.577 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.975 2.898 -9.346 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.876 3.928 -9.820 1.00 0.00 C ATOM 97 CZ PHE A 6 7.247 4.013 -9.703 1.00 0.00 C ATOM 0 H PHE A 6 5.951 0.839 -5.798 1.00 0.00 H new ATOM 0 HA PHE A 6 4.327 1.066 -7.213 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.940 -0.516 -9.210 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.390 0.226 -9.556 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.915 0.841 -8.837 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.167 2.662 -9.665 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.049 2.962 -9.251 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.301 4.798 -10.101 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.749 4.950 -9.890 1.00 0.00 H new ATOM 107 N GLY A 7 4.308 -1.863 -6.303 1.00 0.00 N ATOM 108 CA GLY A 7 3.475 -2.961 -5.951 1.00 0.00 C ATOM 109 C GLY A 7 2.388 -2.508 -5.015 1.00 0.00 C ATOM 110 O GLY A 7 2.605 -1.585 -4.229 1.00 0.00 O ATOM 0 H GLY A 7 5.185 -1.810 -5.785 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.035 -3.395 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.070 -3.742 -5.478 1.00 0.00 H new ATOM 114 N ASP A 8 1.251 -3.151 -5.101 1.00 0.00 N ATOM 115 CA ASP A 8 0.060 -2.814 -4.309 1.00 0.00 C ATOM 116 C ASP A 8 0.277 -2.990 -2.840 1.00 0.00 C ATOM 117 O ASP A 8 0.898 -3.958 -2.398 1.00 0.00 O ATOM 118 CB ASP A 8 -1.101 -3.662 -4.752 1.00 0.00 C ATOM 119 CG ASP A 8 -2.376 -3.467 -3.952 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.744 -4.365 -3.167 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.050 -2.435 -4.118 1.00 0.00 O ATOM 0 H ASP A 8 1.108 -3.941 -5.731 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.153 -1.759 -4.482 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.310 -3.447 -5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.809 -4.711 -4.694 1.00 0.00 H new ATOM 126 N CYS A 9 -0.242 -2.078 -2.094 1.00 0.00 N ATOM 127 CA CYS A 9 -0.078 -2.110 -0.687 1.00 0.00 C ATOM 128 C CYS A 9 -1.307 -1.570 -0.001 1.00 0.00 C ATOM 129 O CYS A 9 -2.077 -0.791 -0.594 1.00 0.00 O ATOM 130 CB CYS A 9 1.145 -1.299 -0.322 1.00 0.00 C ATOM 131 SG CYS A 9 0.982 0.505 -0.611 1.00 0.00 S ATOM 0 H CYS A 9 -0.790 -1.292 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 9 0.059 -3.139 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.374 -1.465 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.995 -1.670 -0.895 1.00 0.00 H new ATOM 136 N GLU A 10 -1.523 -2.006 1.207 1.00 0.00 N ATOM 137 CA GLU A 10 -2.625 -1.548 2.015 1.00 0.00 C ATOM 138 C GLU A 10 -2.057 -0.756 3.174 1.00 0.00 C ATOM 139 O GLU A 10 -2.627 0.248 3.622 1.00 0.00 O ATOM 140 CB GLU A 10 -3.358 -2.761 2.546 1.00 0.00 C ATOM 141 CG GLU A 10 -3.833 -3.693 1.460 1.00 0.00 C ATOM 142 CD GLU A 10 -4.279 -5.007 2.001 1.00 0.00 C ATOM 143 OE1 GLU A 10 -5.419 -5.112 2.482 1.00 0.00 O ATOM 144 OE2 GLU A 10 -3.503 -5.965 1.956 1.00 0.00 O ATOM 0 H GLU A 10 -0.933 -2.699 1.668 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.308 -0.927 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.700 -3.307 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.215 -2.431 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.656 -3.227 0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.028 -3.852 0.742 1.00 0.00 H new ATOM 151 N LYS A 11 -0.923 -1.227 3.643 1.00 0.00 N ATOM 152 CA LYS A 11 -0.211 -0.657 4.736 1.00 0.00 C ATOM 153 C LYS A 11 1.267 -0.824 4.483 1.00 0.00 C ATOM 154 O LYS A 11 1.662 -1.602 3.610 1.00 0.00 O ATOM 155 CB LYS A 11 -0.643 -1.335 6.047 1.00 0.00 C ATOM 156 CG LYS A 11 -0.823 -2.845 5.925 1.00 0.00 C ATOM 157 CD LYS A 11 -1.321 -3.461 7.211 1.00 0.00 C ATOM 158 CE LYS A 11 -1.872 -4.864 6.980 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.868 -5.810 6.449 1.00 0.00 N ATOM 0 H LYS A 11 -0.465 -2.049 3.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.433 0.406 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.101 -1.127 6.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.580 -0.892 6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.528 -3.062 5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.127 -3.302 5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.507 -3.503 7.935 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.098 -2.830 7.641 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.264 -5.252 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.710 -4.807 6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.303 -6.747 6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.523 -5.470 5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.071 -5.879 7.113 1.00 0.00 H new ATOM 173 N ASP A 12 2.077 -0.140 5.257 1.00 0.00 N ATOM 174 CA ASP A 12 3.548 -0.142 5.081 1.00 0.00 C ATOM 175 C ASP A 12 4.138 -1.483 5.400 1.00 0.00 C ATOM 176 O ASP A 12 5.231 -1.822 4.950 1.00 0.00 O ATOM 177 CB ASP A 12 4.218 0.925 5.947 1.00 0.00 C ATOM 178 CG ASP A 12 3.839 2.312 5.544 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.002 2.939 6.234 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.328 2.783 4.540 1.00 0.00 O ATOM 0 H ASP A 12 1.755 0.440 6.032 1.00 0.00 H new ATOM 0 HA ASP A 12 3.736 0.086 4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.944 0.766 6.990 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.300 0.814 5.881 1.00 0.00 H new ATOM 185 N GLU A 13 3.367 -2.266 6.116 1.00 0.00 N ATOM 186 CA GLU A 13 3.745 -3.589 6.566 1.00 0.00 C ATOM 187 C GLU A 13 3.900 -4.508 5.381 1.00 0.00 C ATOM 188 O GLU A 13 4.665 -5.478 5.408 1.00 0.00 O ATOM 189 CB GLU A 13 2.633 -4.122 7.439 1.00 0.00 C ATOM 190 CG GLU A 13 2.916 -5.442 8.100 1.00 0.00 C ATOM 191 CD GLU A 13 1.747 -5.904 8.890 1.00 0.00 C ATOM 192 OE1 GLU A 13 0.845 -6.517 8.309 1.00 0.00 O ATOM 193 OE2 GLU A 13 1.691 -5.633 10.103 1.00 0.00 O ATOM 0 H GLU A 13 2.430 -1.994 6.412 1.00 0.00 H new ATOM 0 HA GLU A 13 4.687 -3.538 7.113 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.415 -3.386 8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.733 -4.223 6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.164 -6.186 7.343 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.785 -5.348 8.751 1.00 0.00 H new ATOM 200 N ASP A 14 3.177 -4.185 4.340 1.00 0.00 N ATOM 201 CA ASP A 14 3.132 -4.999 3.164 1.00 0.00 C ATOM 202 C ASP A 14 4.364 -4.751 2.331 1.00 0.00 C ATOM 203 O ASP A 14 4.822 -5.628 1.609 1.00 0.00 O ATOM 204 CB ASP A 14 1.891 -4.693 2.328 1.00 0.00 C ATOM 205 CG ASP A 14 0.586 -4.711 3.094 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.400 -5.554 4.015 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.294 -3.902 2.758 1.00 0.00 O ATOM 0 H ASP A 14 2.602 -3.344 4.289 1.00 0.00 H new ATOM 0 HA ASP A 14 3.092 -6.043 3.475 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.013 -3.712 1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.829 -5.418 1.517 1.00 0.00 H new ATOM 212 N CYS A 15 4.912 -3.567 2.463 1.00 0.00 N ATOM 213 CA CYS A 15 6.079 -3.167 1.715 1.00 0.00 C ATOM 214 C CYS A 15 7.327 -3.562 2.479 1.00 0.00 C ATOM 215 O CYS A 15 7.262 -3.892 3.678 1.00 0.00 O ATOM 216 CB CYS A 15 6.082 -1.650 1.517 1.00 0.00 C ATOM 217 SG CYS A 15 4.532 -0.973 0.845 1.00 0.00 S ATOM 0 H CYS A 15 4.558 -2.850 3.096 1.00 0.00 H new ATOM 0 HA CYS A 15 6.061 -3.661 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.287 -1.172 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.900 -1.385 0.847 1.00 0.00 H new ATOM 222 N CYS A 16 8.442 -3.573 1.795 1.00 0.00 N ATOM 223 CA CYS A 16 9.717 -3.842 2.410 1.00 0.00 C ATOM 224 C CYS A 16 10.117 -2.677 3.328 1.00 0.00 C ATOM 225 O CYS A 16 9.492 -1.606 3.303 1.00 0.00 O ATOM 226 CB CYS A 16 10.747 -4.054 1.326 1.00 0.00 C ATOM 227 SG CYS A 16 10.227 -5.246 0.061 1.00 0.00 S ATOM 0 H CYS A 16 8.492 -3.395 0.792 1.00 0.00 H new ATOM 0 HA CYS A 16 9.653 -4.742 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.962 -3.098 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.676 -4.399 1.780 1.00 0.00 H new ATOM 232 N LYS A 17 11.177 -2.868 4.071 1.00 0.00 N ATOM 233 CA LYS A 17 11.611 -1.923 5.112 1.00 0.00 C ATOM 234 C LYS A 17 12.051 -0.617 4.535 1.00 0.00 C ATOM 235 O LYS A 17 11.694 0.457 5.023 1.00 0.00 O ATOM 236 CB LYS A 17 12.771 -2.493 5.876 1.00 0.00 C ATOM 237 CG LYS A 17 12.496 -3.782 6.588 1.00 0.00 C ATOM 238 CD LYS A 17 11.443 -3.643 7.689 1.00 0.00 C ATOM 239 CE LYS A 17 11.841 -2.636 8.775 1.00 0.00 C ATOM 240 NZ LYS A 17 13.116 -2.988 9.442 1.00 0.00 N ATOM 0 H LYS A 17 11.780 -3.686 3.983 1.00 0.00 H new ATOM 0 HA LYS A 17 10.752 -1.759 5.763 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.599 -2.648 5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.101 -1.756 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.162 -4.526 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.423 -4.155 7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.498 -3.333 7.243 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.275 -4.617 8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.930 -1.645 8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.049 -2.581 9.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.295 -2.324 10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.055 -3.956 9.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.894 -2.932 8.755 1.00 0.00 H new ATOM 254 N HIS A 18 12.852 -0.714 3.533 1.00 0.00 N ATOM 255 CA HIS A 18 13.376 0.460 2.830 1.00 0.00 C ATOM 256 C HIS A 18 12.318 1.160 1.982 1.00 0.00 C ATOM 257 O HIS A 18 12.599 2.155 1.329 1.00 0.00 O ATOM 258 CB HIS A 18 14.606 0.110 1.984 1.00 0.00 C ATOM 259 CG HIS A 18 15.828 -0.213 2.793 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.332 -1.480 2.968 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.657 0.612 3.469 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.424 -1.391 3.731 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.669 -0.133 4.064 1.00 0.00 N ATOM 0 H HIS A 18 13.179 -1.604 3.157 1.00 0.00 H new ATOM 0 HA HIS A 18 13.683 1.164 3.604 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.367 -0.743 1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.831 0.947 1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.550 1.685 3.537 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.027 -2.233 4.036 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.438 0.216 4.636 1.00 0.00 H new ATOM 271 N LEU A 19 11.109 0.666 2.015 1.00 0.00 N ATOM 272 CA LEU A 19 10.038 1.257 1.274 1.00 0.00 C ATOM 273 C LEU A 19 8.945 1.758 2.194 1.00 0.00 C ATOM 274 O LEU A 19 9.052 1.666 3.420 1.00 0.00 O ATOM 275 CB LEU A 19 9.459 0.309 0.212 1.00 0.00 C ATOM 276 CG LEU A 19 10.336 0.028 -1.006 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.226 -1.172 -0.813 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.492 -0.114 -2.235 1.00 0.00 C ATOM 0 H LEU A 19 10.844 -0.156 2.557 1.00 0.00 H new ATOM 0 HA LEU A 19 10.464 2.109 0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.230 -0.642 0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.514 0.725 -0.137 1.00 0.00 H new ATOM 0 HG LEU A 19 10.998 0.884 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.828 -1.327 -1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.883 -1.005 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.613 -2.055 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.132 -0.314 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.793 -0.940 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.936 0.808 -2.403 1.00 0.00 H new ATOM 290 N GLY A 20 7.947 2.338 1.600 1.00 0.00 N ATOM 291 CA GLY A 20 6.810 2.831 2.300 1.00 0.00 C ATOM 292 C GLY A 20 5.622 2.773 1.392 1.00 0.00 C ATOM 293 O GLY A 20 5.774 2.862 0.179 1.00 0.00 O ATOM 0 H GLY A 20 7.904 2.483 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.630 2.235 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.984 3.856 2.629 1.00 0.00 H new ATOM 297 N CYS A 21 4.484 2.637 1.939 1.00 0.00 N ATOM 298 CA CYS A 21 3.277 2.483 1.184 1.00 0.00 C ATOM 299 C CYS A 21 2.623 3.823 0.967 1.00 0.00 C ATOM 300 O CYS A 21 2.253 4.495 1.923 1.00 0.00 O ATOM 301 CB CYS A 21 2.325 1.537 1.942 1.00 0.00 C ATOM 302 SG CYS A 21 0.654 1.317 1.219 1.00 0.00 S ATOM 0 H CYS A 21 4.344 2.627 2.949 1.00 0.00 H new ATOM 0 HA CYS A 21 3.510 2.056 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.799 0.558 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.211 1.910 2.960 1.00 0.00 H new ATOM 307 N LYS A 22 2.516 4.247 -0.278 1.00 0.00 N ATOM 308 CA LYS A 22 1.765 5.427 -0.566 1.00 0.00 C ATOM 309 C LYS A 22 0.355 5.047 -0.512 1.00 0.00 C ATOM 310 O LYS A 22 -0.141 4.355 -1.405 1.00 0.00 O ATOM 311 CB LYS A 22 2.052 6.033 -1.931 1.00 0.00 C ATOM 312 CG LYS A 22 3.383 6.686 -2.061 1.00 0.00 C ATOM 313 CD LYS A 22 3.593 7.784 -1.025 1.00 0.00 C ATOM 314 CE LYS A 22 4.744 8.718 -1.391 1.00 0.00 C ATOM 315 NZ LYS A 22 6.016 8.016 -1.652 1.00 0.00 N ATOM 0 H LYS A 22 2.937 3.791 -1.087 1.00 0.00 H new ATOM 0 HA LYS A 22 2.042 6.188 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.974 5.249 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.280 6.769 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.166 5.935 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.481 7.109 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.676 8.364 -0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.792 7.330 -0.054 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.468 9.292 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.893 9.432 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.799 8.701 -1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.174 7.299 -0.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.972 7.553 -2.582 1.00 0.00 H new ATOM 329 N ARG A 23 -0.312 5.527 0.477 1.00 0.00 N ATOM 330 CA ARG A 23 -1.660 5.135 0.723 1.00 0.00 C ATOM 331 C ARG A 23 -2.563 5.834 -0.250 1.00 0.00 C ATOM 332 O ARG A 23 -3.708 5.460 -0.436 1.00 0.00 O ATOM 333 CB ARG A 23 -2.106 5.404 2.182 1.00 0.00 C ATOM 334 CG ARG A 23 -1.185 4.840 3.281 1.00 0.00 C ATOM 335 CD ARG A 23 -0.046 5.803 3.615 1.00 0.00 C ATOM 336 NE ARG A 23 0.873 5.289 4.634 1.00 0.00 N ATOM 337 CZ ARG A 23 1.469 6.043 5.566 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.192 7.335 5.663 1.00 0.00 N ATOM 339 NH2 ARG A 23 2.360 5.506 6.383 1.00 0.00 N ATOM 0 H ARG A 23 0.060 6.205 1.142 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.726 4.056 0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.190 6.482 2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.103 4.985 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.770 4.643 4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.771 3.886 2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.516 6.019 2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.468 6.747 3.960 1.00 0.00 H new ATOM 0 HE ARG A 23 1.072 4.289 4.633 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.520 7.762 5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.650 7.903 6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.594 4.516 6.303 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.813 6.082 7.093 1.00 0.00 H new ATOM 353 N LYS A 24 -2.023 6.824 -0.913 1.00 0.00 N ATOM 354 CA LYS A 24 -2.808 7.601 -1.837 1.00 0.00 C ATOM 355 C LYS A 24 -2.713 6.985 -3.208 1.00 0.00 C ATOM 356 O LYS A 24 -3.607 7.105 -4.043 1.00 0.00 O ATOM 357 CB LYS A 24 -2.346 9.051 -1.842 1.00 0.00 C ATOM 358 CG LYS A 24 -3.203 9.974 -2.672 1.00 0.00 C ATOM 359 CD LYS A 24 -2.767 11.404 -2.501 1.00 0.00 C ATOM 360 CE LYS A 24 -3.656 12.331 -3.283 1.00 0.00 C ATOM 361 NZ LYS A 24 -3.339 13.743 -3.028 1.00 0.00 N ATOM 0 H LYS A 24 -1.047 7.110 -0.831 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.853 7.596 -1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.327 9.417 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.322 9.092 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.137 9.692 -3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.248 9.870 -2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.793 11.673 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.735 11.516 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.550 12.122 -4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.697 12.140 -3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.975 14.348 -3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.464 13.950 -2.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.353 13.932 -3.300 1.00 0.00 H new ATOM 375 N MET A 25 -1.642 6.277 -3.414 1.00 0.00 N ATOM 376 CA MET A 25 -1.367 5.700 -4.696 1.00 0.00 C ATOM 377 C MET A 25 -1.510 4.192 -4.661 1.00 0.00 C ATOM 378 O MET A 25 -1.428 3.527 -5.687 1.00 0.00 O ATOM 379 CB MET A 25 0.014 6.111 -5.156 1.00 0.00 C ATOM 380 CG MET A 25 0.159 7.595 -5.453 1.00 0.00 C ATOM 381 SD MET A 25 -0.972 8.167 -6.743 1.00 0.00 S ATOM 382 CE MET A 25 -0.435 7.207 -8.154 1.00 0.00 C ATOM 0 H MET A 25 -0.938 6.084 -2.702 1.00 0.00 H new ATOM 0 HA MET A 25 -2.098 6.074 -5.412 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.737 5.834 -4.389 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.268 5.546 -6.053 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.022 8.163 -4.540 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.185 7.801 -5.758 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.893 7.604 -9.060 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.650 7.264 -8.241 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.734 6.167 -8.022 1.00 0.00 H new ATOM 392 N LYS A 26 -1.711 3.671 -3.449 1.00 0.00 N ATOM 393 CA LYS A 26 -1.939 2.250 -3.165 1.00 0.00 C ATOM 394 C LYS A 26 -0.762 1.404 -3.570 1.00 0.00 C ATOM 395 O LYS A 26 -0.894 0.204 -3.802 1.00 0.00 O ATOM 396 CB LYS A 26 -3.262 1.725 -3.775 1.00 0.00 C ATOM 397 CG LYS A 26 -4.539 2.327 -3.160 1.00 0.00 C ATOM 398 CD LYS A 26 -4.646 3.816 -3.421 1.00 0.00 C ATOM 399 CE LYS A 26 -5.913 4.435 -2.838 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.990 4.308 -1.365 1.00 0.00 N ATOM 0 H LYS A 26 -1.720 4.247 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.044 2.165 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.259 1.931 -4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.295 0.642 -3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.413 1.823 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.544 2.146 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.776 4.317 -2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.624 3.993 -4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.954 5.490 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.784 3.956 -3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.732 4.939 -1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.217 3.325 -1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.075 4.571 -0.946 1.00 0.00 H new ATOM 414 N TYR A 27 0.398 2.016 -3.581 1.00 0.00 N ATOM 415 CA TYR A 27 1.608 1.279 -3.944 1.00 0.00 C ATOM 416 C TYR A 27 2.788 1.652 -3.103 1.00 0.00 C ATOM 417 O TYR A 27 2.847 2.745 -2.529 1.00 0.00 O ATOM 418 CB TYR A 27 1.984 1.348 -5.443 1.00 0.00 C ATOM 419 CG TYR A 27 2.459 2.691 -5.995 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.766 3.131 -5.788 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.628 3.491 -6.746 1.00 0.00 C ATOM 422 CE1 TYR A 27 4.215 4.322 -6.304 1.00 0.00 C ATOM 423 CE2 TYR A 27 2.073 4.690 -7.267 1.00 0.00 C ATOM 424 CZ TYR A 27 3.363 5.098 -7.043 1.00 0.00 C ATOM 425 OH TYR A 27 3.802 6.300 -7.558 1.00 0.00 O ATOM 0 H TYR A 27 0.540 2.999 -3.350 1.00 0.00 H new ATOM 0 HA TYR A 27 1.342 0.242 -3.738 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.769 0.614 -5.626 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.114 1.036 -6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.442 2.520 -5.208 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.612 3.176 -6.931 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.231 4.643 -6.128 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.405 5.306 -7.851 1.00 0.00 H new ATOM 0 HH TYR A 27 3.075 6.727 -8.058 1.00 0.00 H new ATOM 435 N CYS A 28 3.737 0.769 -3.074 1.00 0.00 N ATOM 436 CA CYS A 28 4.935 0.963 -2.308 1.00 0.00 C ATOM 437 C CYS A 28 5.912 1.837 -3.078 1.00 0.00 C ATOM 438 O CYS A 28 6.153 1.632 -4.267 1.00 0.00 O ATOM 439 CB CYS A 28 5.593 -0.381 -1.962 1.00 0.00 C ATOM 440 SG CYS A 28 4.508 -1.566 -1.097 1.00 0.00 S ATOM 0 H CYS A 28 3.705 -0.114 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 28 4.665 1.461 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.950 -0.842 -2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.468 -0.191 -1.341 1.00 0.00 H new ATOM 445 N ALA A 29 6.427 2.812 -2.413 1.00 0.00 N ATOM 446 CA ALA A 29 7.422 3.699 -2.930 1.00 0.00 C ATOM 447 C ALA A 29 8.582 3.624 -1.963 1.00 0.00 C ATOM 448 O ALA A 29 8.503 2.853 -1.037 1.00 0.00 O ATOM 449 CB ALA A 29 6.863 5.097 -3.024 1.00 0.00 C ATOM 0 H ALA A 29 6.158 3.026 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 29 7.742 3.424 -3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.626 5.768 -3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.999 5.099 -3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.560 5.435 -2.033 1.00 0.00 H new ATOM 455 N TRP A 30 9.617 4.422 -2.107 1.00 0.00 N ATOM 456 CA TRP A 30 10.773 4.293 -1.200 1.00 0.00 C ATOM 457 C TRP A 30 10.524 4.892 0.179 1.00 0.00 C ATOM 458 O TRP A 30 11.357 4.783 1.082 1.00 0.00 O ATOM 459 CB TRP A 30 12.061 4.822 -1.815 1.00 0.00 C ATOM 460 CG TRP A 30 12.534 3.992 -2.952 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.483 4.285 -4.264 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.105 2.710 -2.849 1.00 0.00 C ATOM 463 NE1 TRP A 30 13.002 3.248 -4.991 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.392 2.266 -4.137 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.398 1.914 -1.784 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.969 1.027 -4.384 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.972 0.680 -2.003 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.254 0.245 -3.301 1.00 0.00 C ATOM 0 H TRP A 30 9.698 5.151 -2.816 1.00 0.00 H new ATOM 0 HA TRP A 30 10.904 3.221 -1.052 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.902 5.845 -2.158 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.836 4.859 -1.050 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.091 5.201 -4.681 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.083 3.217 -6.007 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.183 2.246 -0.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.183 0.696 -5.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.206 0.043 -1.163 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.705 -0.725 -3.450 1.00 0.00 H new ATOM 479 N ASP A 31 9.362 5.457 0.350 1.00 0.00 N ATOM 480 CA ASP A 31 8.931 6.053 1.561 1.00 0.00 C ATOM 481 C ASP A 31 7.467 6.332 1.399 1.00 0.00 C ATOM 482 O ASP A 31 6.944 6.320 0.275 1.00 0.00 O ATOM 483 CB ASP A 31 9.713 7.337 1.919 1.00 0.00 C ATOM 484 CG ASP A 31 9.446 8.499 0.998 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.550 9.316 1.299 1.00 0.00 O ATOM 486 OD2 ASP A 31 10.122 8.622 -0.054 1.00 0.00 O ATOM 0 H ASP A 31 8.665 5.511 -0.392 1.00 0.00 H new ATOM 0 HA ASP A 31 9.120 5.375 2.393 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.461 7.630 2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.780 7.115 1.906 1.00 0.00 H new