USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= -0.46 (180deg=-0.747) USER MOD Single : A 10 HIS : no HD1:sc= -0.968 K(o=-0.97,f=-2.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.241 4.029 -3.023 1.00 0.00 N ATOM 49 CA CYS A 4 -5.284 3.028 -2.570 1.00 0.00 C ATOM 50 C CYS A 4 -4.917 2.075 -3.704 1.00 0.00 C ATOM 51 O CYS A 4 -5.771 1.693 -4.505 1.00 0.00 O ATOM 52 CB CYS A 4 -5.862 2.239 -1.393 1.00 0.00 C ATOM 53 SG CYS A 4 -6.544 3.283 -0.062 1.00 0.00 S ATOM 0 HA CYS A 4 -4.380 3.544 -2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.648 1.580 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.081 1.603 -0.977 1.00 0.00 H new ATOM 58 N TYR A 5 -3.644 1.695 -3.768 1.00 0.00 N ATOM 59 CA TYR A 5 -3.168 0.788 -4.808 1.00 0.00 C ATOM 60 C TYR A 5 -2.499 -0.442 -4.204 1.00 0.00 C ATOM 61 O TYR A 5 -2.066 -0.426 -3.052 1.00 0.00 O ATOM 62 CB TYR A 5 -2.178 1.503 -5.729 1.00 0.00 C ATOM 63 CG TYR A 5 -2.764 2.691 -6.457 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.760 2.525 -7.412 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.318 3.981 -6.192 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.294 3.609 -8.081 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.846 5.069 -6.859 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.834 4.878 -7.801 1.00 0.00 C ATOM 69 OH TYR A 5 -4.363 5.959 -8.467 1.00 0.00 O ATOM 0 H TYR A 5 -2.924 2.001 -3.113 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.035 0.466 -5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.324 1.836 -5.139 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.800 0.791 -6.462 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.122 1.532 -7.635 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.546 4.135 -5.452 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.068 3.463 -8.820 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.487 6.064 -6.644 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.931 6.780 -8.152 1.00 0.00 H new ATOM 79 N CYS A 6 -2.421 -1.506 -4.997 1.00 0.00 N ATOM 80 CA CYS A 6 -1.796 -2.751 -4.564 1.00 0.00 C ATOM 81 C CYS A 6 -0.310 -2.745 -4.899 1.00 0.00 C ATOM 82 O CYS A 6 0.081 -2.390 -6.012 1.00 0.00 O ATOM 83 CB CYS A 6 -2.478 -3.942 -5.240 1.00 0.00 C ATOM 84 SG CYS A 6 -1.472 -5.461 -5.270 1.00 0.00 S ATOM 0 H CYS A 6 -2.786 -1.530 -5.949 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.910 -2.840 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.415 -4.151 -4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.732 -3.668 -6.264 1.00 0.00 H new ATOM 89 N ARG A 7 0.513 -3.141 -3.935 1.00 0.00 N ATOM 90 CA ARG A 7 1.957 -3.174 -4.136 1.00 0.00 C ATOM 91 C ARG A 7 2.544 -4.509 -3.692 1.00 0.00 C ATOM 92 O ARG A 7 2.000 -5.176 -2.811 1.00 0.00 O ATOM 93 CB ARG A 7 2.623 -2.026 -3.374 1.00 0.00 C ATOM 94 CG ARG A 7 2.302 -0.652 -3.941 1.00 0.00 C ATOM 95 CD ARG A 7 2.844 -0.490 -5.352 1.00 0.00 C ATOM 96 NE ARG A 7 2.473 0.795 -5.938 1.00 0.00 N ATOM 97 CZ ARG A 7 2.091 0.942 -7.203 1.00 0.00 C ATOM 98 NH1 ARG A 7 2.021 -0.113 -8.004 1.00 0.00 N ATOM 99 NH2 ARG A 7 1.777 2.144 -7.668 1.00 0.00 N ATOM 0 H ARG A 7 0.207 -3.443 -3.010 1.00 0.00 H new ATOM 0 HA ARG A 7 2.152 -3.056 -5.202 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.308 -2.062 -2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.703 -2.171 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.222 -0.503 -3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.727 0.117 -3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.930 -0.580 -5.335 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.466 -1.297 -5.980 1.00 0.00 H new ATOM 0 HE ARG A 7 2.509 1.624 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.260 -1.039 -7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.728 0.002 -8.974 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.828 2.957 -7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.484 2.255 -8.639 1.00 0.00 H new ATOM 113 N LYS A 8 3.657 -4.891 -4.309 1.00 0.00 N ATOM 114 CA LYS A 8 4.319 -6.147 -3.984 1.00 0.00 C ATOM 115 C LYS A 8 5.636 -5.895 -3.257 1.00 0.00 C ATOM 116 O LYS A 8 6.585 -5.363 -3.835 1.00 0.00 O ATOM 117 CB LYS A 8 4.574 -6.954 -5.257 1.00 0.00 C ATOM 118 CG LYS A 8 5.177 -8.326 -4.999 1.00 0.00 C ATOM 119 CD LYS A 8 5.425 -9.079 -6.296 1.00 0.00 C ATOM 120 CE LYS A 8 6.024 -10.451 -6.037 1.00 0.00 C ATOM 121 NZ LYS A 8 5.115 -11.311 -5.230 1.00 0.00 N ATOM 0 H LYS A 8 4.119 -4.347 -5.038 1.00 0.00 H new ATOM 0 HA LYS A 8 3.664 -6.716 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.634 -7.075 -5.795 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.242 -6.389 -5.907 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.116 -8.216 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.507 -8.905 -4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.487 -9.187 -6.840 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.097 -8.501 -6.931 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.237 -10.940 -6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.975 -10.339 -5.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.497 -12.278 -5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.040 -10.928 -4.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.173 -11.329 -5.670 1.00 0.00 H new ATOM 135 N GLY A 9 5.685 -6.279 -1.985 1.00 0.00 N ATOM 136 CA GLY A 9 6.891 -6.091 -1.201 1.00 0.00 C ATOM 137 C GLY A 9 6.884 -4.789 -0.424 1.00 0.00 C ATOM 138 O GLY A 9 6.618 -4.777 0.778 1.00 0.00 O ATOM 0 H GLY A 9 4.912 -6.717 -1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.002 -6.924 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.757 -6.110 -1.863 1.00 0.00 H new ATOM 142 N HIS A 10 7.175 -3.688 -1.112 1.00 0.00 N ATOM 143 CA HIS A 10 7.209 -2.376 -0.477 1.00 0.00 C ATOM 144 C HIS A 10 6.634 -1.301 -1.395 1.00 0.00 C ATOM 145 O HIS A 10 6.791 -1.362 -2.614 1.00 0.00 O ATOM 146 CB HIS A 10 8.640 -2.014 -0.082 1.00 0.00 C ATOM 147 CG HIS A 10 9.644 -2.344 -1.137 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.891 -3.633 -1.554 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.460 -1.549 -1.869 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.814 -3.619 -2.495 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.177 -2.368 -2.706 1.00 0.00 N ATOM 0 H HIS A 10 7.390 -3.680 -2.109 1.00 0.00 H new ATOM 0 HA HIS A 10 6.591 -2.424 0.420 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.691 -0.947 0.137 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.901 -2.541 0.836 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.533 -0.473 -1.806 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.207 -4.485 -3.007 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.877 -2.060 -3.381 1.00 0.00 H new ATOM 160 N CYS A 11 5.968 -0.318 -0.797 1.00 0.00 N ATOM 161 CA CYS A 11 5.368 0.776 -1.551 1.00 0.00 C ATOM 162 C CYS A 11 6.229 2.032 -1.459 1.00 0.00 C ATOM 163 O CYS A 11 7.130 2.122 -0.625 1.00 0.00 O ATOM 164 CB CYS A 11 3.959 1.070 -1.030 1.00 0.00 C ATOM 165 SG CYS A 11 3.046 2.313 -2.001 1.00 0.00 S ATOM 0 H CYS A 11 5.830 -0.257 0.212 1.00 0.00 H new ATOM 0 HA CYS A 11 5.305 0.474 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.387 0.142 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.030 1.413 0.002 1.00 0.00 H new ATOM 170 N LYS A 12 5.940 2.999 -2.324 1.00 0.00 N ATOM 171 CA LYS A 12 6.680 4.254 -2.351 1.00 0.00 C ATOM 172 C LYS A 12 6.216 5.185 -1.240 1.00 0.00 C ATOM 173 O LYS A 12 6.979 6.026 -0.764 1.00 0.00 O ATOM 174 CB LYS A 12 6.511 4.938 -3.708 1.00 0.00 C ATOM 175 CG LYS A 12 5.058 5.140 -4.103 1.00 0.00 C ATOM 176 CD LYS A 12 4.933 5.993 -5.355 1.00 0.00 C ATOM 177 CE LYS A 12 3.476 6.211 -5.732 1.00 0.00 C ATOM 178 NZ LYS A 12 3.337 7.107 -6.913 1.00 0.00 N ATOM 0 H LYS A 12 5.195 2.936 -3.018 1.00 0.00 H new ATOM 0 HA LYS A 12 7.734 4.028 -2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.012 5.906 -3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.008 4.341 -4.472 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.588 4.171 -4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.520 5.615 -3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.416 6.956 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.456 5.510 -6.180 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.009 5.250 -5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.942 6.641 -4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.329 7.231 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.760 8.033 -6.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.825 6.684 -7.729 1.00 0.00 H new ATOM 192 N ARG A 13 4.963 5.030 -0.830 1.00 0.00 N ATOM 193 CA ARG A 13 4.401 5.863 0.223 1.00 0.00 C ATOM 194 C ARG A 13 3.004 5.382 0.615 1.00 0.00 C ATOM 195 O ARG A 13 2.074 5.418 -0.190 1.00 0.00 O ATOM 196 CB ARG A 13 4.353 7.323 -0.235 1.00 0.00 C ATOM 197 CG ARG A 13 3.536 7.541 -1.500 1.00 0.00 C ATOM 198 CD ARG A 13 3.705 8.951 -2.043 1.00 0.00 C ATOM 199 NE ARG A 13 3.058 9.950 -1.197 1.00 0.00 N ATOM 200 CZ ARG A 13 2.600 11.114 -1.649 1.00 0.00 C ATOM 201 NH1 ARG A 13 2.719 11.423 -2.934 1.00 0.00 N ATOM 202 NH2 ARG A 13 2.023 11.970 -0.817 1.00 0.00 N ATOM 0 H ARG A 13 4.319 4.337 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 13 5.042 5.787 1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.935 7.932 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.371 7.675 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.841 6.820 -2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.483 7.356 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.767 9.181 -2.127 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.287 9.004 -3.048 1.00 0.00 H new ATOM 0 HE ARG A 13 2.951 9.744 -0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.162 10.767 -3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.367 12.316 -3.278 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.930 11.736 0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.672 12.862 -1.165 1.00 0.00 H new ATOM 216 N GLY A 14 2.868 4.927 1.858 1.00 0.00 N ATOM 217 CA GLY A 14 1.583 4.449 2.333 1.00 0.00 C ATOM 218 C GLY A 14 1.556 2.946 2.540 1.00 0.00 C ATOM 219 O GLY A 14 0.510 2.314 2.394 1.00 0.00 O ATOM 0 H GLY A 14 3.623 4.881 2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.340 4.945 3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.810 4.727 1.617 1.00 0.00 H new ATOM 223 N GLU A 15 2.707 2.373 2.881 1.00 0.00 N ATOM 224 CA GLU A 15 2.809 0.936 3.113 1.00 0.00 C ATOM 225 C GLU A 15 1.947 0.516 4.299 1.00 0.00 C ATOM 226 O GLU A 15 2.286 0.796 5.450 1.00 0.00 O ATOM 227 CB GLU A 15 4.265 0.541 3.370 1.00 0.00 C ATOM 228 CG GLU A 15 5.164 0.709 2.160 1.00 0.00 C ATOM 229 CD GLU A 15 6.637 0.625 2.512 1.00 0.00 C ATOM 230 OE1 GLU A 15 7.221 1.667 2.878 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.206 -0.484 2.423 1.00 0.00 O ATOM 0 H GLU A 15 3.582 2.882 3.003 1.00 0.00 H new ATOM 0 HA GLU A 15 2.450 0.424 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.657 1.144 4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.298 -0.499 3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.925 -0.060 1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.960 1.672 1.692 1.00 0.00 H new ATOM 238 N ARG A 16 0.832 -0.154 4.017 1.00 0.00 N ATOM 239 CA ARG A 16 -0.068 -0.603 5.073 1.00 0.00 C ATOM 240 C ARG A 16 -0.649 -1.981 4.768 1.00 0.00 C ATOM 241 O ARG A 16 -0.447 -2.536 3.684 1.00 0.00 O ATOM 242 CB ARG A 16 -1.204 0.405 5.266 1.00 0.00 C ATOM 243 CG ARG A 16 -0.734 1.780 5.710 1.00 0.00 C ATOM 244 CD ARG A 16 -1.905 2.715 5.965 1.00 0.00 C ATOM 245 NE ARG A 16 -2.722 2.278 7.095 1.00 0.00 N ATOM 246 CZ ARG A 16 -3.742 2.978 7.586 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.074 4.142 7.044 1.00 0.00 N ATOM 248 NH2 ARG A 16 -4.431 2.512 8.618 1.00 0.00 N ATOM 0 H ARG A 16 0.533 -0.396 3.072 1.00 0.00 H new ATOM 0 HA ARG A 16 0.514 -0.676 5.992 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.753 0.504 4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.903 0.014 6.005 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.138 1.686 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.085 2.208 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.530 3.720 6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.525 2.771 5.070 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.498 1.385 7.533 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.547 4.503 6.249 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.856 4.676 7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.180 1.616 9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.213 3.049 8.994 1.00 0.00 H new ATOM 262 N VAL A 17 -1.368 -2.528 5.741 1.00 0.00 N ATOM 263 CA VAL A 17 -1.993 -3.835 5.593 1.00 0.00 C ATOM 264 C VAL A 17 -3.439 -3.791 6.078 1.00 0.00 C ATOM 265 O VAL A 17 -3.857 -4.603 6.904 1.00 0.00 O ATOM 266 CB VAL A 17 -1.227 -4.924 6.373 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.660 -6.310 5.923 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.276 -4.750 6.206 1.00 0.00 C ATOM 0 H VAL A 17 -1.533 -2.084 6.644 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.968 -4.088 4.533 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.466 -4.818 7.431 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.108 -7.064 6.485 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.728 -6.433 6.102 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.454 -6.428 4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.797 -5.528 6.764 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.536 -4.825 5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.573 -3.772 6.584 1.00 0.00 H new ATOM 278 N ARG A 18 -4.199 -2.830 5.559 1.00 0.00 N ATOM 279 CA ARG A 18 -5.600 -2.679 5.935 1.00 0.00 C ATOM 280 C ARG A 18 -6.393 -3.872 5.430 1.00 0.00 C ATOM 281 O ARG A 18 -7.453 -4.209 5.957 1.00 0.00 O ATOM 282 CB ARG A 18 -6.169 -1.380 5.362 1.00 0.00 C ATOM 283 CG ARG A 18 -6.054 -1.281 3.849 1.00 0.00 C ATOM 284 CD ARG A 18 -6.406 0.112 3.353 1.00 0.00 C ATOM 285 NE ARG A 18 -7.758 0.509 3.740 1.00 0.00 N ATOM 286 CZ ARG A 18 -8.129 1.772 3.928 1.00 0.00 C ATOM 287 NH1 ARG A 18 -7.251 2.754 3.777 1.00 0.00 N ATOM 288 NH2 ARG A 18 -9.380 2.053 4.270 1.00 0.00 N ATOM 0 H ARG A 18 -3.868 -2.146 4.878 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.675 -2.634 7.022 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.218 -1.297 5.645 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.649 -0.535 5.814 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.038 -1.531 3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.716 -2.012 3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.690 0.830 3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.317 0.143 2.267 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.456 -0.223 3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.288 2.542 3.516 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.538 3.722 3.922 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.058 1.300 4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.664 3.022 4.414 1.00 0.00 H new ATOM 302 N GLY A 19 -5.852 -4.501 4.397 1.00 0.00 N ATOM 303 CA GLY A 19 -6.472 -5.665 3.809 1.00 0.00 C ATOM 304 C GLY A 19 -5.434 -6.601 3.236 1.00 0.00 C ATOM 305 O GLY A 19 -4.650 -7.193 3.978 1.00 0.00 O ATOM 0 H GLY A 19 -4.980 -4.218 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.061 -6.187 4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.161 -5.356 3.023 1.00 0.00 H new ATOM 309 N THR A 20 -5.421 -6.727 1.915 1.00 0.00 N ATOM 310 CA THR A 20 -4.458 -7.585 1.240 1.00 0.00 C ATOM 311 C THR A 20 -4.665 -7.561 -0.269 1.00 0.00 C ATOM 312 O THR A 20 -5.705 -7.120 -0.757 1.00 0.00 O ATOM 313 CB THR A 20 -4.542 -9.039 1.739 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.716 -9.887 0.933 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.978 -9.543 1.709 1.00 0.00 C ATOM 0 H THR A 20 -6.067 -6.245 1.290 1.00 0.00 H new ATOM 0 HA THR A 20 -3.469 -7.191 1.475 1.00 0.00 H new ATOM 0 HB THR A 20 -4.187 -9.063 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.776 -10.809 1.260 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.010 -10.572 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.597 -8.917 2.351 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.357 -9.501 0.688 1.00 0.00 H new ATOM 323 N CYS A 21 -3.666 -8.040 -1.001 1.00 0.00 N ATOM 324 CA CYS A 21 -3.730 -8.074 -2.456 1.00 0.00 C ATOM 325 C CYS A 21 -3.313 -9.444 -2.985 1.00 0.00 C ATOM 326 O CYS A 21 -3.504 -9.751 -4.162 1.00 0.00 O ATOM 327 CB CYS A 21 -2.828 -6.988 -3.043 1.00 0.00 C ATOM 328 SG CYS A 21 -2.807 -6.930 -4.861 1.00 0.00 S ATOM 0 H CYS A 21 -2.800 -8.411 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.760 -7.888 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.153 -6.019 -2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.811 -7.145 -2.685 1.00 0.00 H new ATOM 333 N GLY A 22 -2.744 -10.264 -2.104 1.00 0.00 N ATOM 334 CA GLY A 22 -2.309 -11.592 -2.499 1.00 0.00 C ATOM 335 C GLY A 22 -1.537 -12.302 -1.404 1.00 0.00 C ATOM 336 O GLY A 22 -1.802 -12.102 -0.218 1.00 0.00 O ATOM 0 H GLY A 22 -2.577 -10.032 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.179 -12.189 -2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.684 -11.516 -3.389 1.00 0.00 H new ATOM 340 N ILE A 23 -0.581 -13.135 -1.804 1.00 0.00 N ATOM 341 CA ILE A 23 0.234 -13.882 -0.852 1.00 0.00 C ATOM 342 C ILE A 23 1.089 -12.942 -0.008 1.00 0.00 C ATOM 343 O ILE A 23 0.777 -12.678 1.153 1.00 0.00 O ATOM 344 CB ILE A 23 1.153 -14.891 -1.571 1.00 0.00 C ATOM 345 CG1 ILE A 23 0.350 -15.728 -2.573 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.855 -15.788 -0.560 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.737 -16.571 -1.938 1.00 0.00 C ATOM 0 H ILE A 23 -0.352 -13.310 -2.782 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.452 -14.426 -0.203 1.00 0.00 H new ATOM 0 HB ILE A 23 1.913 -14.336 -2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.103 -15.062 -3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.033 -16.382 -3.115 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.499 -16.493 -1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.458 -15.177 0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.111 -16.337 0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.260 -17.134 -2.712 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.290 -17.264 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.444 -15.923 -1.420 1.00 0.00 H new ATOM 359 N ARG A 24 2.167 -12.439 -0.602 1.00 0.00 N ATOM 360 CA ARG A 24 3.065 -11.524 0.092 1.00 0.00 C ATOM 361 C ARG A 24 2.714 -10.076 -0.234 1.00 0.00 C ATOM 362 O ARG A 24 3.318 -9.145 0.299 1.00 0.00 O ATOM 363 CB ARG A 24 4.517 -11.812 -0.295 1.00 0.00 C ATOM 364 CG ARG A 24 4.776 -11.718 -1.789 1.00 0.00 C ATOM 365 CD ARG A 24 6.180 -12.182 -2.142 1.00 0.00 C ATOM 366 NE ARG A 24 7.208 -11.384 -1.480 1.00 0.00 N ATOM 367 CZ ARG A 24 8.473 -11.328 -1.888 1.00 0.00 C ATOM 368 NH1 ARG A 24 8.859 -12.008 -2.959 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.353 -10.589 -1.225 1.00 0.00 N ATOM 0 H ARG A 24 2.439 -12.650 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 24 2.948 -11.676 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.169 -11.109 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.786 -12.810 0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.046 -12.325 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.638 -10.688 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.297 -13.228 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.318 -12.126 -3.222 1.00 0.00 H new ATOM 0 HE ARG A 24 6.942 -10.840 -0.660 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.185 -12.576 -3.473 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.830 -11.963 -3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.060 -10.063 -0.402 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.323 -10.547 -1.539 1.00 0.00 H new ATOM 383 N PHE A 25 1.733 -9.898 -1.111 1.00 0.00 N ATOM 384 CA PHE A 25 1.296 -8.567 -1.514 1.00 0.00 C ATOM 385 C PHE A 25 0.656 -7.826 -0.346 1.00 0.00 C ATOM 386 O PHE A 25 0.141 -8.443 0.587 1.00 0.00 O ATOM 387 CB PHE A 25 0.302 -8.663 -2.675 1.00 0.00 C ATOM 388 CG PHE A 25 0.886 -9.251 -3.928 1.00 0.00 C ATOM 389 CD1 PHE A 25 1.056 -10.620 -4.053 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.264 -8.433 -4.981 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.592 -11.162 -5.206 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.799 -8.969 -6.135 1.00 0.00 C ATOM 393 CZ PHE A 25 1.964 -10.335 -6.247 1.00 0.00 C ATOM 0 H PHE A 25 1.224 -10.661 -1.558 1.00 0.00 H new ATOM 0 HA PHE A 25 2.174 -8.008 -1.839 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.549 -9.269 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.080 -7.667 -2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.767 -11.271 -3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.138 -7.364 -4.898 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.720 -12.231 -5.292 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.088 -8.321 -6.949 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.384 -10.756 -7.148 1.00 0.00 H new ATOM 403 N LEU A 26 0.692 -6.499 -0.406 1.00 0.00 N ATOM 404 CA LEU A 26 0.112 -5.668 0.641 1.00 0.00 C ATOM 405 C LEU A 26 -0.716 -4.546 0.038 1.00 0.00 C ATOM 406 O LEU A 26 -0.796 -4.408 -1.184 1.00 0.00 O ATOM 407 CB LEU A 26 1.201 -5.084 1.545 1.00 0.00 C ATOM 408 CG LEU A 26 2.343 -4.363 0.824 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.024 -3.379 1.764 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.355 -5.364 0.284 1.00 0.00 C ATOM 0 H LEU A 26 1.118 -5.976 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.538 -6.301 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.735 -4.385 2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.625 -5.892 2.142 1.00 0.00 H new ATOM 0 HG LEU A 26 1.923 -3.811 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.834 -2.874 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.298 -2.641 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.428 -3.916 2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.158 -4.831 -0.225 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.770 -5.943 1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.863 -6.035 -0.420 1.00 0.00 H new ATOM 422 N TYR A 27 -1.330 -3.740 0.900 1.00 0.00 N ATOM 423 CA TYR A 27 -2.165 -2.646 0.435 1.00 0.00 C ATOM 424 C TYR A 27 -1.550 -1.290 0.759 1.00 0.00 C ATOM 425 O TYR A 27 -1.317 -0.955 1.920 1.00 0.00 O ATOM 426 CB TYR A 27 -3.563 -2.756 1.037 1.00 0.00 C ATOM 427 CG TYR A 27 -4.653 -2.560 0.014 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.897 -3.528 -0.951 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.426 -1.409 0.004 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.886 -3.353 -1.900 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.418 -1.227 -0.940 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.644 -2.200 -1.889 1.00 0.00 C ATOM 433 OH TYR A 27 -7.629 -2.019 -2.833 1.00 0.00 O ATOM 0 H TYR A 27 -1.264 -3.825 1.914 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.238 -2.722 -0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.678 -3.735 1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.674 -2.013 1.827 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.305 -4.431 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.250 -0.643 0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.065 -4.114 -2.646 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.014 -0.326 -0.934 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.070 -1.156 -2.685 1.00 0.00 H new ATOM 443 N CYS A 28 -1.294 -0.514 -0.288 1.00 0.00 N ATOM 444 CA CYS A 28 -0.709 0.810 -0.138 1.00 0.00 C ATOM 445 C CYS A 28 -1.748 1.885 -0.431 1.00 0.00 C ATOM 446 O CYS A 28 -2.723 1.640 -1.141 1.00 0.00 O ATOM 447 CB CYS A 28 0.489 0.968 -1.078 1.00 0.00 C ATOM 448 SG CYS A 28 1.328 2.581 -0.952 1.00 0.00 S ATOM 0 H CYS A 28 -1.484 -0.782 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.368 0.924 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.210 0.178 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.152 0.825 -2.105 1.00 0.00 H new ATOM 453 N CYS A 29 -1.538 3.074 0.121 1.00 0.00 N ATOM 454 CA CYS A 29 -2.464 4.179 -0.090 1.00 0.00 C ATOM 455 C CYS A 29 -1.799 5.514 0.247 1.00 0.00 C ATOM 456 O CYS A 29 -1.199 5.661 1.311 1.00 0.00 O ATOM 457 CB CYS A 29 -3.715 3.987 0.768 1.00 0.00 C ATOM 458 SG CYS A 29 -5.204 4.800 0.105 1.00 0.00 S ATOM 0 H CYS A 29 -0.739 3.297 0.715 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.750 4.191 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.912 2.920 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.519 4.372 1.769 1.00 0.00 H new