USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 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+ 180:sc= -0.0195 (180deg=-0.0195) USER MOD Single : A 10 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-3.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 34:sc= 0.281 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.318 3.542 -2.602 1.00 0.00 N ATOM 49 CA CYS A 4 -5.043 2.855 -2.435 1.00 0.00 C ATOM 50 C CYS A 4 -4.651 2.132 -3.721 1.00 0.00 C ATOM 51 O CYS A 4 -5.351 2.221 -4.730 1.00 0.00 O ATOM 52 CB CYS A 4 -5.120 1.863 -1.274 1.00 0.00 C ATOM 53 SG CYS A 4 -6.088 2.452 0.152 1.00 0.00 S ATOM 0 HA CYS A 4 -4.279 3.599 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.557 0.932 -1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.108 1.632 -0.941 1.00 0.00 H new ATOM 58 N TYR A 5 -3.530 1.415 -3.681 1.00 0.00 N ATOM 59 CA TYR A 5 -3.047 0.688 -4.850 1.00 0.00 C ATOM 60 C TYR A 5 -2.347 -0.608 -4.447 1.00 0.00 C ATOM 61 O TYR A 5 -1.561 -0.632 -3.501 1.00 0.00 O ATOM 62 CB TYR A 5 -2.086 1.562 -5.658 1.00 0.00 C ATOM 63 CG TYR A 5 -2.726 2.815 -6.214 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.516 2.768 -7.354 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.540 4.045 -5.595 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.104 3.911 -7.862 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.124 5.192 -6.097 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.905 5.119 -7.231 1.00 0.00 C ATOM 69 OH TYR A 5 -4.489 6.259 -7.733 1.00 0.00 O ATOM 0 H TYR A 5 -2.941 1.323 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.911 0.435 -5.464 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.245 1.844 -5.024 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.681 0.975 -6.482 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.674 1.823 -7.852 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.929 4.105 -4.707 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.717 3.857 -8.750 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.970 6.140 -5.604 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.250 7.024 -7.170 1.00 0.00 H new ATOM 79 N CYS A 6 -2.638 -1.680 -5.176 1.00 0.00 N ATOM 80 CA CYS A 6 -2.039 -2.983 -4.905 1.00 0.00 C ATOM 81 C CYS A 6 -0.603 -3.036 -5.416 1.00 0.00 C ATOM 82 O CYS A 6 -0.328 -2.686 -6.565 1.00 0.00 O ATOM 83 CB CYS A 6 -2.868 -4.092 -5.556 1.00 0.00 C ATOM 84 SG CYS A 6 -2.008 -5.694 -5.680 1.00 0.00 S ATOM 0 H CYS A 6 -3.288 -1.672 -5.962 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.027 -3.135 -3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.785 -4.228 -4.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.161 -3.772 -6.556 1.00 0.00 H new ATOM 89 N ARG A 7 0.309 -3.477 -4.555 1.00 0.00 N ATOM 90 CA ARG A 7 1.717 -3.579 -4.917 1.00 0.00 C ATOM 91 C ARG A 7 2.335 -4.857 -4.360 1.00 0.00 C ATOM 92 O ARG A 7 1.709 -5.570 -3.576 1.00 0.00 O ATOM 93 CB ARG A 7 2.486 -2.356 -4.410 1.00 0.00 C ATOM 94 CG ARG A 7 2.505 -1.201 -5.399 1.00 0.00 C ATOM 95 CD ARG A 7 2.240 0.129 -4.710 1.00 0.00 C ATOM 96 NE ARG A 7 2.531 1.266 -5.582 1.00 0.00 N ATOM 97 CZ ARG A 7 1.772 1.624 -6.613 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.677 0.936 -6.907 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.106 2.674 -7.351 1.00 0.00 N ATOM 0 H ARG A 7 0.097 -3.769 -3.601 1.00 0.00 H new ATOM 0 HA ARG A 7 1.784 -3.614 -6.004 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.039 -2.017 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.512 -2.649 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.472 -1.166 -5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.753 -1.369 -6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.198 0.172 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.849 0.198 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 7 3.367 1.818 -5.388 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.415 0.129 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.097 1.214 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.946 3.208 -7.128 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.523 2.948 -8.142 1.00 0.00 H new ATOM 113 N LYS A 8 3.566 -5.140 -4.774 1.00 0.00 N ATOM 114 CA LYS A 8 4.271 -6.335 -4.325 1.00 0.00 C ATOM 115 C LYS A 8 5.556 -5.968 -3.591 1.00 0.00 C ATOM 116 O LYS A 8 6.428 -5.298 -4.144 1.00 0.00 O ATOM 117 CB LYS A 8 4.593 -7.237 -5.519 1.00 0.00 C ATOM 118 CG LYS A 8 5.369 -8.491 -5.149 1.00 0.00 C ATOM 119 CD LYS A 8 5.724 -9.307 -6.381 1.00 0.00 C ATOM 120 CE LYS A 8 6.522 -10.549 -6.019 1.00 0.00 C ATOM 121 NZ LYS A 8 6.894 -11.340 -7.224 1.00 0.00 N ATOM 0 H LYS A 8 4.097 -4.557 -5.421 1.00 0.00 H new ATOM 0 HA LYS A 8 3.622 -6.872 -3.634 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.661 -7.528 -6.005 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.168 -6.667 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.280 -8.214 -4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.776 -9.099 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.811 -9.599 -6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.301 -8.692 -7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.425 -10.257 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.937 -11.172 -5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.437 -12.179 -6.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.032 -11.641 -7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.474 -10.754 -7.858 1.00 0.00 H new ATOM 135 N GLY A 9 5.667 -6.412 -2.343 1.00 0.00 N ATOM 136 CA GLY A 9 6.851 -6.125 -1.554 1.00 0.00 C ATOM 137 C GLY A 9 6.662 -4.940 -0.628 1.00 0.00 C ATOM 138 O GLY A 9 6.421 -5.112 0.567 1.00 0.00 O ATOM 0 H GLY A 9 4.957 -6.966 -1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.112 -7.004 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.690 -5.929 -2.222 1.00 0.00 H new ATOM 142 N HIS A 10 6.770 -3.734 -1.179 1.00 0.00 N ATOM 143 CA HIS A 10 6.614 -2.518 -0.389 1.00 0.00 C ATOM 144 C HIS A 10 6.308 -1.319 -1.283 1.00 0.00 C ATOM 145 O HIS A 10 6.653 -1.306 -2.464 1.00 0.00 O ATOM 146 CB HIS A 10 7.879 -2.255 0.427 1.00 0.00 C ATOM 147 CG HIS A 10 9.064 -1.924 -0.418 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.110 -0.813 -1.227 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.240 -2.570 -0.597 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.257 -0.788 -1.870 1.00 0.00 C ATOM 151 NE2 HIS A 10 10.964 -1.842 -1.506 1.00 0.00 N ATOM 0 H HIS A 10 6.965 -3.574 -2.167 1.00 0.00 H new ATOM 0 HA HIS A 10 5.773 -2.660 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.693 -1.434 1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.105 -3.135 1.030 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.550 -3.486 -0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.568 -0.033 -2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 10 11.897 -2.077 -1.846 1.00 0.00 H new ATOM 160 N CYS A 11 5.655 -0.313 -0.707 1.00 0.00 N ATOM 161 CA CYS A 11 5.303 0.896 -1.442 1.00 0.00 C ATOM 162 C CYS A 11 6.169 2.067 -0.992 1.00 0.00 C ATOM 163 O CYS A 11 6.932 1.952 -0.033 1.00 0.00 O ATOM 164 CB CYS A 11 3.824 1.227 -1.238 1.00 0.00 C ATOM 165 SG CYS A 11 3.196 2.543 -2.333 1.00 0.00 S ATOM 0 H CYS A 11 5.359 -0.313 0.269 1.00 0.00 H new ATOM 0 HA CYS A 11 5.482 0.719 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.235 0.324 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.670 1.527 -0.202 1.00 0.00 H new ATOM 170 N LYS A 12 6.049 3.193 -1.687 1.00 0.00 N ATOM 171 CA LYS A 12 6.828 4.381 -1.355 1.00 0.00 C ATOM 172 C LYS A 12 5.924 5.562 -1.026 1.00 0.00 C ATOM 173 O LYS A 12 6.279 6.714 -1.280 1.00 0.00 O ATOM 174 CB LYS A 12 7.759 4.742 -2.514 1.00 0.00 C ATOM 175 CG LYS A 12 7.029 4.975 -3.827 1.00 0.00 C ATOM 176 CD LYS A 12 7.995 5.341 -4.942 1.00 0.00 C ATOM 177 CE LYS A 12 7.262 5.607 -6.247 1.00 0.00 C ATOM 178 NZ LYS A 12 8.199 5.977 -7.344 1.00 0.00 N ATOM 0 H LYS A 12 5.421 3.308 -2.482 1.00 0.00 H new ATOM 0 HA LYS A 12 7.424 4.155 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.319 5.640 -2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.486 3.941 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.477 4.076 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.297 5.773 -3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.564 6.225 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.712 4.532 -5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.699 4.719 -6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.539 6.410 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.661 6.150 -8.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.719 6.839 -7.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.873 5.201 -7.501 1.00 0.00 H new ATOM 192 N ARG A 13 4.758 5.273 -0.451 1.00 0.00 N ATOM 193 CA ARG A 13 3.810 6.319 -0.087 1.00 0.00 C ATOM 194 C ARG A 13 2.587 5.745 0.628 1.00 0.00 C ATOM 195 O ARG A 13 1.489 5.705 0.070 1.00 0.00 O ATOM 196 CB ARG A 13 3.378 7.096 -1.333 1.00 0.00 C ATOM 197 CG ARG A 13 2.909 6.211 -2.478 1.00 0.00 C ATOM 198 CD ARG A 13 2.570 7.034 -3.710 1.00 0.00 C ATOM 199 NE ARG A 13 2.143 6.198 -4.829 1.00 0.00 N ATOM 200 CZ ARG A 13 1.923 6.665 -6.055 1.00 0.00 C ATOM 201 NH1 ARG A 13 2.082 7.955 -6.315 1.00 0.00 N ATOM 202 NH2 ARG A 13 1.543 5.840 -7.020 1.00 0.00 N ATOM 0 H ARG A 13 4.450 4.326 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 13 4.311 6.997 0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.574 7.780 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.213 7.706 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.687 5.488 -2.724 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.033 5.643 -2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.779 7.743 -3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.441 7.618 -4.006 1.00 0.00 H new ATOM 0 HE ARG A 13 2.006 5.201 -4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.374 8.592 -5.574 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.913 8.310 -7.256 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.419 4.847 -6.823 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.374 6.198 -7.960 1.00 0.00 H new ATOM 216 N GLY A 14 2.782 5.304 1.867 1.00 0.00 N ATOM 217 CA GLY A 14 1.686 4.750 2.640 1.00 0.00 C ATOM 218 C GLY A 14 1.593 3.240 2.541 1.00 0.00 C ATOM 219 O GLY A 14 0.671 2.708 1.919 1.00 0.00 O ATOM 0 H GLY A 14 3.680 5.321 2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.807 5.033 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.749 5.189 2.297 1.00 0.00 H new ATOM 223 N GLU A 15 2.546 2.547 3.158 1.00 0.00 N ATOM 224 CA GLU A 15 2.564 1.087 3.143 1.00 0.00 C ATOM 225 C GLU A 15 1.679 0.530 4.253 1.00 0.00 C ATOM 226 O GLU A 15 2.123 0.372 5.391 1.00 0.00 O ATOM 227 CB GLU A 15 3.995 0.567 3.307 1.00 0.00 C ATOM 228 CG GLU A 15 4.972 1.112 2.279 1.00 0.00 C ATOM 229 CD GLU A 15 5.374 2.548 2.556 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.226 2.765 3.443 1.00 0.00 O ATOM 231 OE2 GLU A 15 4.840 3.454 1.884 1.00 0.00 O ATOM 0 H GLU A 15 3.316 2.973 3.675 1.00 0.00 H new ATOM 0 HA GLU A 15 2.175 0.751 2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.352 0.824 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.985 -0.521 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.864 0.486 2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.522 1.050 1.288 1.00 0.00 H new ATOM 238 N ARG A 16 0.428 0.235 3.918 1.00 0.00 N ATOM 239 CA ARG A 16 -0.520 -0.295 4.893 1.00 0.00 C ATOM 240 C ARG A 16 -0.872 -1.750 4.596 1.00 0.00 C ATOM 241 O ARG A 16 -0.650 -2.247 3.488 1.00 0.00 O ATOM 242 CB ARG A 16 -1.793 0.554 4.905 1.00 0.00 C ATOM 243 CG ARG A 16 -1.552 2.009 5.272 1.00 0.00 C ATOM 244 CD ARG A 16 -2.840 2.816 5.229 1.00 0.00 C ATOM 245 NE ARG A 16 -3.838 2.310 6.169 1.00 0.00 N ATOM 246 CZ ARG A 16 -5.136 2.587 6.089 1.00 0.00 C ATOM 247 NH1 ARG A 16 -5.597 3.356 5.111 1.00 0.00 N ATOM 248 NH2 ARG A 16 -5.976 2.094 6.989 1.00 0.00 N ATOM 0 H ARG A 16 0.046 0.353 2.980 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.046 -0.254 5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.259 0.509 3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.501 0.122 5.613 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.119 2.066 6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.826 2.443 4.584 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.622 3.859 5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.249 2.792 4.219 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.521 1.710 6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.955 3.737 4.416 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.594 3.566 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.626 1.502 7.743 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.972 2.307 6.928 1.00 0.00 H new ATOM 262 N VAL A 17 -1.421 -2.430 5.599 1.00 0.00 N ATOM 263 CA VAL A 17 -1.815 -3.825 5.452 1.00 0.00 C ATOM 264 C VAL A 17 -3.265 -4.023 5.884 1.00 0.00 C ATOM 265 O VAL A 17 -3.595 -4.975 6.593 1.00 0.00 O ATOM 266 CB VAL A 17 -0.905 -4.763 6.272 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.065 -6.202 5.806 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.549 -4.324 6.173 1.00 0.00 C ATOM 0 H VAL A 17 -1.603 -2.036 6.522 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.711 -4.078 4.397 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.206 -4.705 7.318 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.416 -6.850 6.395 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.102 -6.513 5.935 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.792 -6.276 4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.173 -4.999 6.758 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.866 -4.349 5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.650 -3.310 6.559 1.00 0.00 H new ATOM 278 N ARG A 18 -4.127 -3.111 5.454 1.00 0.00 N ATOM 279 CA ARG A 18 -5.545 -3.178 5.786 1.00 0.00 C ATOM 280 C ARG A 18 -6.236 -4.238 4.939 1.00 0.00 C ATOM 281 O ARG A 18 -6.966 -5.085 5.453 1.00 0.00 O ATOM 282 CB ARG A 18 -6.205 -1.815 5.565 1.00 0.00 C ATOM 283 CG ARG A 18 -7.686 -1.791 5.905 1.00 0.00 C ATOM 284 CD ARG A 18 -8.275 -0.403 5.717 1.00 0.00 C ATOM 285 NE ARG A 18 -9.698 -0.363 6.043 1.00 0.00 N ATOM 286 CZ ARG A 18 -10.255 0.580 6.797 1.00 0.00 C ATOM 287 NH1 ARG A 18 -9.510 1.552 7.311 1.00 0.00 N ATOM 288 NH2 ARG A 18 -11.557 0.552 7.041 1.00 0.00 N ATOM 0 H ARG A 18 -3.868 -2.314 4.873 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.644 -3.450 6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.690 -1.069 6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.076 -1.523 4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.218 -2.502 5.273 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.829 -2.112 6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.739 0.307 6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.131 -0.085 4.685 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.298 -1.099 5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.507 1.577 7.128 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.941 2.274 7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.133 -0.194 6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.983 1.276 7.620 1.00 0.00 H new ATOM 302 N GLY A 19 -5.996 -4.177 3.634 1.00 0.00 N ATOM 303 CA GLY A 19 -6.582 -5.136 2.719 1.00 0.00 C ATOM 304 C GLY A 19 -5.532 -5.786 1.845 1.00 0.00 C ATOM 305 O GLY A 19 -5.354 -5.404 0.689 1.00 0.00 O ATOM 0 H GLY A 19 -5.402 -3.475 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.111 -5.903 3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.320 -4.637 2.091 1.00 0.00 H new ATOM 309 N THR A 20 -4.832 -6.768 2.406 1.00 0.00 N ATOM 310 CA THR A 20 -3.777 -7.473 1.686 1.00 0.00 C ATOM 311 C THR A 20 -4.217 -7.858 0.279 1.00 0.00 C ATOM 312 O THR A 20 -5.234 -8.526 0.092 1.00 0.00 O ATOM 313 CB THR A 20 -3.341 -8.746 2.434 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.445 -9.650 2.548 1.00 0.00 O ATOM 315 CG2 THR A 20 -2.813 -8.407 3.820 1.00 0.00 C ATOM 0 H THR A 20 -4.978 -7.094 3.361 1.00 0.00 H new ATOM 0 HA THR A 20 -2.935 -6.784 1.621 1.00 0.00 H new ATOM 0 HB THR A 20 -2.541 -9.219 1.863 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.009 -9.580 1.749 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.511 -9.323 4.328 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.954 -7.742 3.730 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.595 -7.913 4.396 1.00 0.00 H new ATOM 323 N CYS A 21 -3.438 -7.429 -0.708 1.00 0.00 N ATOM 324 CA CYS A 21 -3.732 -7.727 -2.105 1.00 0.00 C ATOM 325 C CYS A 21 -3.390 -9.180 -2.420 1.00 0.00 C ATOM 326 O CYS A 21 -3.676 -9.677 -3.510 1.00 0.00 O ATOM 327 CB CYS A 21 -2.942 -6.787 -3.016 1.00 0.00 C ATOM 328 SG CYS A 21 -3.284 -6.999 -4.792 1.00 0.00 S ATOM 0 H CYS A 21 -2.595 -6.872 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.797 -7.576 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.164 -5.757 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.877 -6.942 -2.842 1.00 0.00 H new ATOM 333 N GLY A 22 -2.779 -9.855 -1.452 1.00 0.00 N ATOM 334 CA GLY A 22 -2.400 -11.244 -1.628 1.00 0.00 C ATOM 335 C GLY A 22 -1.630 -11.783 -0.439 1.00 0.00 C ATOM 336 O GLY A 22 -1.810 -11.318 0.687 1.00 0.00 O ATOM 0 H GLY A 22 -2.538 -9.461 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.295 -11.846 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.792 -11.342 -2.527 1.00 0.00 H new ATOM 340 N ILE A 23 -0.770 -12.767 -0.685 1.00 0.00 N ATOM 341 CA ILE A 23 0.031 -13.362 0.380 1.00 0.00 C ATOM 342 C ILE A 23 1.342 -12.605 0.562 1.00 0.00 C ATOM 343 O ILE A 23 1.743 -12.296 1.683 1.00 0.00 O ATOM 344 CB ILE A 23 0.340 -14.845 0.093 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.953 -15.606 -0.208 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.071 -15.469 1.275 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.731 -17.044 -0.630 1.00 0.00 C ATOM 0 H ILE A 23 -0.610 -13.168 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.557 -13.296 1.296 1.00 0.00 H new ATOM 0 HB ILE A 23 0.987 -14.908 -0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.587 -15.591 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.495 -15.085 -0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.283 -16.516 1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.007 -14.937 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.447 -15.401 2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.693 -17.518 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.123 -17.068 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.217 -17.582 0.167 1.00 0.00 H new ATOM 359 N ARG A 24 2.003 -12.307 -0.552 1.00 0.00 N ATOM 360 CA ARG A 24 3.267 -11.581 -0.522 1.00 0.00 C ATOM 361 C ARG A 24 3.064 -10.134 -0.965 1.00 0.00 C ATOM 362 O ARG A 24 4.018 -9.360 -1.048 1.00 0.00 O ATOM 363 CB ARG A 24 4.296 -12.266 -1.424 1.00 0.00 C ATOM 364 CG ARG A 24 3.864 -12.361 -2.878 1.00 0.00 C ATOM 365 CD ARG A 24 4.899 -13.088 -3.721 1.00 0.00 C ATOM 366 NE ARG A 24 4.494 -13.189 -5.120 1.00 0.00 N ATOM 367 CZ ARG A 24 5.213 -13.805 -6.054 1.00 0.00 C ATOM 368 NH1 ARG A 24 6.369 -14.373 -5.738 1.00 0.00 N ATOM 369 NH2 ARG A 24 4.777 -13.853 -7.306 1.00 0.00 N ATOM 0 H ARG A 24 1.683 -12.558 -1.488 1.00 0.00 H new ATOM 0 HA ARG A 24 3.640 -11.583 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.237 -11.719 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.488 -13.270 -1.045 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.910 -12.884 -2.942 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.706 -11.359 -3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.852 -12.563 -3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.058 -14.088 -3.317 1.00 0.00 H new ATOM 0 HE ARG A 24 3.610 -12.763 -5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.709 -14.338 -4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.919 -14.845 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.889 -13.417 -7.554 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.330 -14.326 -8.021 1.00 0.00 H new ATOM 383 N PHE A 25 1.814 -9.782 -1.246 1.00 0.00 N ATOM 384 CA PHE A 25 1.474 -8.431 -1.680 1.00 0.00 C ATOM 385 C PHE A 25 1.025 -7.579 -0.500 1.00 0.00 C ATOM 386 O PHE A 25 0.964 -8.053 0.635 1.00 0.00 O ATOM 387 CB PHE A 25 0.369 -8.477 -2.737 1.00 0.00 C ATOM 388 CG PHE A 25 0.770 -9.185 -4.000 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.762 -10.569 -4.069 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.153 -8.465 -5.120 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.129 -11.221 -5.230 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.523 -9.112 -6.284 1.00 0.00 C ATOM 393 CZ PHE A 25 1.510 -10.492 -6.339 1.00 0.00 C ATOM 0 H PHE A 25 1.017 -10.415 -1.181 1.00 0.00 H new ATOM 0 HA PHE A 25 2.366 -7.980 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.505 -8.973 -2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.070 -7.458 -2.982 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.465 -11.145 -3.205 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.163 -7.386 -5.083 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.118 -12.300 -5.270 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.822 -8.539 -7.149 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.797 -11.000 -7.248 1.00 0.00 H new ATOM 403 N LEU A 26 0.710 -6.317 -0.775 1.00 0.00 N ATOM 404 CA LEU A 26 0.263 -5.394 0.261 1.00 0.00 C ATOM 405 C LEU A 26 -0.602 -4.291 -0.332 1.00 0.00 C ATOM 406 O LEU A 26 -0.814 -4.239 -1.545 1.00 0.00 O ATOM 407 CB LEU A 26 1.459 -4.779 0.993 1.00 0.00 C ATOM 408 CG LEU A 26 2.346 -3.861 0.149 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.232 -3.008 1.043 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.196 -4.673 -0.817 1.00 0.00 C ATOM 0 H LEU A 26 0.756 -5.910 -1.709 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.334 -5.961 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.088 -4.212 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.075 -5.586 1.389 1.00 0.00 H new ATOM 0 HG LEU A 26 1.700 -3.202 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.856 -2.361 0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.609 -2.396 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.867 -3.654 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.819 -4.001 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.832 -5.357 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.547 -5.243 -1.482 1.00 0.00 H new ATOM 422 N TYR A 27 -1.095 -3.409 0.530 1.00 0.00 N ATOM 423 CA TYR A 27 -1.945 -2.314 0.094 1.00 0.00 C ATOM 424 C TYR A 27 -1.274 -0.970 0.360 1.00 0.00 C ATOM 425 O TYR A 27 -0.833 -0.694 1.475 1.00 0.00 O ATOM 426 CB TYR A 27 -3.292 -2.395 0.808 1.00 0.00 C ATOM 427 CG TYR A 27 -4.477 -2.302 -0.125 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.595 -3.160 -1.211 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.477 -1.361 0.079 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.676 -3.082 -2.069 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.562 -1.276 -0.773 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.656 -2.138 -1.845 1.00 0.00 C ATOM 433 OH TYR A 27 -7.735 -2.056 -2.696 1.00 0.00 O ATOM 0 H TYR A 27 -0.919 -3.433 1.534 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.107 -2.399 -0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.346 -3.334 1.358 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.354 -1.591 1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.829 -3.901 -1.388 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.406 -0.684 0.917 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.753 -3.756 -2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.332 -0.539 -0.600 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.334 -1.340 -2.397 1.00 0.00 H new ATOM 443 N CYS A 28 -1.202 -0.136 -0.672 1.00 0.00 N ATOM 444 CA CYS A 28 -0.570 1.173 -0.553 1.00 0.00 C ATOM 445 C CYS A 28 -1.589 2.299 -0.674 1.00 0.00 C ATOM 446 O CYS A 28 -2.024 2.637 -1.773 1.00 0.00 O ATOM 447 CB CYS A 28 0.508 1.337 -1.625 1.00 0.00 C ATOM 448 SG CYS A 28 1.354 2.949 -1.588 1.00 0.00 S ATOM 0 H CYS A 28 -1.573 -0.343 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.115 1.232 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.249 0.547 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.053 1.200 -2.606 1.00 0.00 H new ATOM 453 N CYS A 29 -1.955 2.884 0.461 1.00 0.00 N ATOM 454 CA CYS A 29 -2.920 3.976 0.473 1.00 0.00 C ATOM 455 C CYS A 29 -2.204 5.327 0.519 1.00 0.00 C ATOM 456 O CYS A 29 -1.328 5.540 1.357 1.00 0.00 O ATOM 457 CB CYS A 29 -3.863 3.840 1.668 1.00 0.00 C ATOM 458 SG CYS A 29 -4.797 2.277 1.708 1.00 0.00 S ATOM 0 H CYS A 29 -1.600 2.622 1.380 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.506 3.925 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.282 3.927 2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.568 4.671 1.657 1.00 0.00 H new