USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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+ 158:sc= 0.693 (180deg=0.141) USER MOD Single : A 10 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.3!) USER MOD Single : A 12 LYS NZ :NH3+ -116:sc= -0.21 (180deg=-2.43!) USER MOD Single : A 20 THR OG1 : rot -126:sc= 0.336 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.879 3.547 -2.712 1.00 0.00 N ATOM 49 CA CYS A 4 -4.681 2.748 -2.489 1.00 0.00 C ATOM 50 C CYS A 4 -4.297 1.981 -3.751 1.00 0.00 C ATOM 51 O CYS A 4 -5.033 1.984 -4.739 1.00 0.00 O ATOM 52 CB CYS A 4 -4.901 1.767 -1.338 1.00 0.00 C ATOM 53 SG CYS A 4 -6.013 2.379 -0.033 1.00 0.00 S ATOM 0 HA CYS A 4 -3.868 3.427 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.308 0.839 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.936 1.525 -0.893 1.00 0.00 H new ATOM 58 N TYR A 5 -3.141 1.323 -3.712 1.00 0.00 N ATOM 59 CA TYR A 5 -2.660 0.548 -4.852 1.00 0.00 C ATOM 60 C TYR A 5 -2.012 -0.753 -4.390 1.00 0.00 C ATOM 61 O TYR A 5 -1.308 -0.782 -3.380 1.00 0.00 O ATOM 62 CB TYR A 5 -1.655 1.367 -5.666 1.00 0.00 C ATOM 63 CG TYR A 5 -2.211 2.675 -6.185 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.020 2.710 -7.314 1.00 0.00 C ATOM 65 CD2 TYR A 5 -1.925 3.873 -5.544 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.529 3.904 -7.788 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.430 5.071 -6.013 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.230 5.080 -7.135 1.00 0.00 C ATOM 69 OH TYR A 5 -3.734 6.270 -7.606 1.00 0.00 O ATOM 0 H TYR A 5 -2.520 1.311 -2.903 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.517 0.306 -5.481 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.783 1.574 -5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.312 0.769 -6.510 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.255 1.790 -7.829 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.298 3.869 -4.665 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.158 3.915 -8.666 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.199 5.995 -5.503 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.430 7.004 -7.032 1.00 0.00 H new ATOM 79 N CYS A 6 -2.254 -1.825 -5.137 1.00 0.00 N ATOM 80 CA CYS A 6 -1.692 -3.131 -4.808 1.00 0.00 C ATOM 81 C CYS A 6 -0.235 -3.215 -5.251 1.00 0.00 C ATOM 82 O CYS A 6 0.072 -3.050 -6.431 1.00 0.00 O ATOM 83 CB CYS A 6 -2.502 -4.241 -5.478 1.00 0.00 C ATOM 84 SG CYS A 6 -4.273 -4.235 -5.053 1.00 0.00 S ATOM 0 H CYS A 6 -2.836 -1.816 -5.975 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.738 -3.260 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.399 -4.148 -6.559 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.076 -5.205 -5.199 1.00 0.00 H new ATOM 89 N ARG A 7 0.658 -3.475 -4.300 1.00 0.00 N ATOM 90 CA ARG A 7 2.082 -3.577 -4.606 1.00 0.00 C ATOM 91 C ARG A 7 2.742 -4.683 -3.790 1.00 0.00 C ATOM 92 O ARG A 7 2.102 -5.322 -2.956 1.00 0.00 O ATOM 93 CB ARG A 7 2.782 -2.243 -4.337 1.00 0.00 C ATOM 94 CG ARG A 7 2.345 -1.127 -5.273 1.00 0.00 C ATOM 95 CD ARG A 7 3.146 0.143 -5.034 1.00 0.00 C ATOM 96 NE ARG A 7 2.764 1.213 -5.951 1.00 0.00 N ATOM 97 CZ ARG A 7 3.279 1.360 -7.168 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.188 0.502 -7.614 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.886 2.362 -7.940 1.00 0.00 N ATOM 0 H ARG A 7 0.423 -3.618 -3.318 1.00 0.00 H new ATOM 0 HA ARG A 7 2.180 -3.825 -5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.586 -1.941 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.859 -2.382 -4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.469 -1.448 -6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.284 -0.923 -5.128 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.998 0.476 -4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.208 -0.072 -5.150 1.00 0.00 H new ATOM 0 HE ARG A 7 2.063 1.885 -5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.492 -0.272 -7.023 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.582 0.616 -8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.187 3.023 -7.601 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.283 2.473 -8.873 1.00 0.00 H new ATOM 113 N LYS A 8 4.030 -4.903 -4.041 1.00 0.00 N ATOM 114 CA LYS A 8 4.785 -5.929 -3.333 1.00 0.00 C ATOM 115 C LYS A 8 6.221 -5.474 -3.089 1.00 0.00 C ATOM 116 O LYS A 8 6.931 -5.099 -4.023 1.00 0.00 O ATOM 117 CB LYS A 8 4.773 -7.240 -4.125 1.00 0.00 C ATOM 118 CG LYS A 8 5.645 -8.334 -3.525 1.00 0.00 C ATOM 119 CD LYS A 8 5.277 -8.620 -2.077 1.00 0.00 C ATOM 120 CE LYS A 8 6.185 -9.676 -1.470 1.00 0.00 C ATOM 121 NZ LYS A 8 5.910 -9.881 -0.022 1.00 0.00 N ATOM 0 H LYS A 8 4.572 -4.383 -4.731 1.00 0.00 H new ATOM 0 HA LYS A 8 4.309 -6.097 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.747 -7.603 -4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.107 -7.041 -5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.540 -9.246 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.692 -8.036 -3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.346 -7.701 -1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.241 -8.955 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.051 -10.618 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.225 -9.380 -1.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.253 -10.819 0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.398 -9.148 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.886 -9.819 0.149 1.00 0.00 H new ATOM 135 N GLY A 9 6.640 -5.511 -1.828 1.00 0.00 N ATOM 136 CA GLY A 9 7.988 -5.098 -1.480 1.00 0.00 C ATOM 137 C GLY A 9 8.004 -3.831 -0.648 1.00 0.00 C ATOM 138 O GLY A 9 7.979 -3.888 0.583 1.00 0.00 O ATOM 0 H GLY A 9 6.070 -5.820 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.480 -5.899 -0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.564 -4.939 -2.392 1.00 0.00 H new ATOM 142 N HIS A 10 8.049 -2.686 -1.319 1.00 0.00 N ATOM 143 CA HIS A 10 8.063 -1.397 -0.636 1.00 0.00 C ATOM 144 C HIS A 10 7.442 -0.310 -1.508 1.00 0.00 C ATOM 145 O HIS A 10 7.995 0.066 -2.542 1.00 0.00 O ATOM 146 CB HIS A 10 9.492 -1.013 -0.248 1.00 0.00 C ATOM 147 CG HIS A 10 10.457 -1.108 -1.384 1.00 0.00 C ATOM 148 ND1 HIS A 10 10.631 -2.258 -2.119 1.00 0.00 N ATOM 149 CD2 HIS A 10 11.289 -0.186 -1.923 1.00 0.00 C ATOM 150 CE1 HIS A 10 11.526 -2.043 -3.061 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.943 -0.793 -2.966 1.00 0.00 N ATOM 0 H HIS A 10 8.076 -2.624 -2.337 1.00 0.00 H new ATOM 0 HA HIS A 10 7.466 -1.489 0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.495 0.006 0.138 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.828 -1.661 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 10 11.415 0.835 -1.594 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.862 -2.767 -3.789 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.637 -0.351 -3.569 1.00 0.00 H new ATOM 160 N CYS A 11 6.285 0.188 -1.085 1.00 0.00 N ATOM 161 CA CYS A 11 5.583 1.231 -1.826 1.00 0.00 C ATOM 162 C CYS A 11 6.281 2.578 -1.662 1.00 0.00 C ATOM 163 O CYS A 11 7.237 2.704 -0.894 1.00 0.00 O ATOM 164 CB CYS A 11 4.129 1.328 -1.354 1.00 0.00 C ATOM 165 SG CYS A 11 3.085 2.436 -2.355 1.00 0.00 S ATOM 0 H CYS A 11 5.813 -0.114 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 11 5.595 0.966 -2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.690 0.330 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.118 1.674 -0.320 1.00 0.00 H new ATOM 170 N LYS A 12 5.801 3.581 -2.387 1.00 0.00 N ATOM 171 CA LYS A 12 6.377 4.918 -2.323 1.00 0.00 C ATOM 172 C LYS A 12 6.010 5.605 -1.014 1.00 0.00 C ATOM 173 O LYS A 12 6.833 6.300 -0.416 1.00 0.00 O ATOM 174 CB LYS A 12 5.906 5.760 -3.514 1.00 0.00 C ATOM 175 CG LYS A 12 4.399 5.969 -3.561 1.00 0.00 C ATOM 176 CD LYS A 12 3.976 6.719 -4.814 1.00 0.00 C ATOM 177 CE LYS A 12 4.072 5.842 -6.051 1.00 0.00 C ATOM 178 NZ LYS A 12 3.126 4.693 -5.993 1.00 0.00 N ATOM 0 H LYS A 12 5.012 3.493 -3.028 1.00 0.00 H new ATOM 0 HA LYS A 12 7.462 4.823 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.397 6.732 -3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.225 5.277 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.896 5.003 -3.528 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.081 6.525 -2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.952 7.074 -4.698 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.606 7.599 -4.942 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.862 6.441 -6.937 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.091 5.468 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.663 3.802 -5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.541 4.768 -5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.513 4.705 -6.833 1.00 0.00 H new ATOM 192 N ARG A 13 4.774 5.399 -0.570 1.00 0.00 N ATOM 193 CA ARG A 13 4.297 6.002 0.667 1.00 0.00 C ATOM 194 C ARG A 13 2.897 5.500 1.012 1.00 0.00 C ATOM 195 O ARG A 13 1.954 5.674 0.240 1.00 0.00 O ATOM 196 CB ARG A 13 4.301 7.528 0.545 1.00 0.00 C ATOM 197 CG ARG A 13 3.408 8.056 -0.568 1.00 0.00 C ATOM 198 CD ARG A 13 3.708 9.511 -0.884 1.00 0.00 C ATOM 199 NE ARG A 13 5.114 9.721 -1.222 1.00 0.00 N ATOM 200 CZ ARG A 13 5.575 10.810 -1.830 1.00 0.00 C ATOM 201 NH1 ARG A 13 4.743 11.781 -2.183 1.00 0.00 N ATOM 202 NH2 ARG A 13 6.871 10.929 -2.088 1.00 0.00 N ATOM 0 H ARG A 13 4.086 4.819 -1.049 1.00 0.00 H new ATOM 0 HA ARG A 13 4.970 5.711 1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.979 7.960 1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.322 7.867 0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.548 7.452 -1.465 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.363 7.955 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.083 9.837 -1.715 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.446 10.130 -0.026 1.00 0.00 H new ATOM 0 HE ARG A 13 5.781 8.989 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.746 11.694 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.101 12.615 -2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.515 10.185 -1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.224 11.765 -2.554 1.00 0.00 H new ATOM 216 N GLY A 14 2.770 4.872 2.177 1.00 0.00 N ATOM 217 CA GLY A 14 1.482 4.357 2.605 1.00 0.00 C ATOM 218 C GLY A 14 1.462 2.846 2.721 1.00 0.00 C ATOM 219 O GLY A 14 0.402 2.225 2.631 1.00 0.00 O ATOM 0 H GLY A 14 3.535 4.711 2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.223 4.794 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.716 4.672 1.896 1.00 0.00 H new ATOM 223 N GLU A 15 2.636 2.251 2.920 1.00 0.00 N ATOM 224 CA GLU A 15 2.747 0.802 3.052 1.00 0.00 C ATOM 225 C GLU A 15 1.973 0.309 4.271 1.00 0.00 C ATOM 226 O GLU A 15 2.404 0.497 5.409 1.00 0.00 O ATOM 227 CB GLU A 15 4.216 0.389 3.164 1.00 0.00 C ATOM 228 CG GLU A 15 4.996 0.558 1.874 1.00 0.00 C ATOM 229 CD GLU A 15 6.490 0.395 2.071 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.934 -0.745 2.325 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.217 1.406 1.972 1.00 0.00 O ATOM 0 H GLU A 15 3.523 2.750 2.993 1.00 0.00 H new ATOM 0 HA GLU A 15 2.317 0.346 2.160 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.692 0.980 3.946 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.268 -0.654 3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.647 -0.173 1.145 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.794 1.545 1.458 1.00 0.00 H new ATOM 238 N ARG A 16 0.829 -0.324 4.024 1.00 0.00 N ATOM 239 CA ARG A 16 -0.008 -0.841 5.101 1.00 0.00 C ATOM 240 C ARG A 16 -0.593 -2.204 4.740 1.00 0.00 C ATOM 241 O ARG A 16 -0.449 -2.677 3.610 1.00 0.00 O ATOM 242 CB ARG A 16 -1.141 0.141 5.411 1.00 0.00 C ATOM 243 CG ARG A 16 -0.662 1.545 5.742 1.00 0.00 C ATOM 244 CD ARG A 16 -1.830 2.484 6.002 1.00 0.00 C ATOM 245 NE ARG A 16 -2.595 2.093 7.182 1.00 0.00 N ATOM 246 CZ ARG A 16 -3.623 2.789 7.659 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.007 3.908 7.058 1.00 0.00 N ATOM 248 NH2 ARG A 16 -4.269 2.366 8.737 1.00 0.00 N ATOM 0 H ARG A 16 0.461 -0.491 3.087 1.00 0.00 H new ATOM 0 HA ARG A 16 0.620 -0.959 5.984 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.813 0.189 4.554 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.722 -0.242 6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.017 1.513 6.620 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.061 1.929 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.456 3.500 6.133 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.486 2.495 5.132 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.326 1.238 7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.513 4.236 6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.796 4.440 7.426 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.978 1.506 9.201 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.057 2.901 9.102 1.00 0.00 H new ATOM 262 N VAL A 17 -1.250 -2.832 5.710 1.00 0.00 N ATOM 263 CA VAL A 17 -1.864 -4.137 5.499 1.00 0.00 C ATOM 264 C VAL A 17 -3.267 -4.171 6.103 1.00 0.00 C ATOM 265 O VAL A 17 -3.634 -5.111 6.807 1.00 0.00 O ATOM 266 CB VAL A 17 -1.017 -5.273 6.111 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.450 -6.623 5.561 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.465 -5.041 5.856 1.00 0.00 C ATOM 0 H VAL A 17 -1.371 -2.457 6.651 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.923 -4.295 4.422 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.181 -5.274 7.189 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.840 -7.410 6.005 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.498 -6.796 5.804 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.322 -6.633 4.479 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.042 -5.854 6.297 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.648 -5.006 4.782 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.768 -4.096 6.306 1.00 0.00 H new ATOM 278 N ARG A 18 -4.043 -3.129 5.825 1.00 0.00 N ATOM 279 CA ARG A 18 -5.406 -3.033 6.335 1.00 0.00 C ATOM 280 C ARG A 18 -6.355 -3.844 5.460 1.00 0.00 C ATOM 281 O ARG A 18 -7.464 -4.184 5.870 1.00 0.00 O ATOM 282 CB ARG A 18 -5.852 -1.569 6.383 1.00 0.00 C ATOM 283 CG ARG A 18 -7.220 -1.366 7.015 1.00 0.00 C ATOM 284 CD ARG A 18 -7.556 0.111 7.148 1.00 0.00 C ATOM 285 NE ARG A 18 -7.587 0.786 5.853 1.00 0.00 N ATOM 286 CZ ARG A 18 -7.852 2.082 5.704 1.00 0.00 C ATOM 287 NH1 ARG A 18 -8.104 2.836 6.764 1.00 0.00 N ATOM 288 NH2 ARG A 18 -7.868 2.623 4.492 1.00 0.00 N ATOM 0 H ARG A 18 -3.752 -2.339 5.249 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.430 -3.439 7.346 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.115 -0.992 6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.868 -1.170 5.369 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.979 -1.860 6.409 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.241 -1.836 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.524 0.220 7.636 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.819 0.594 7.790 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.395 0.234 5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.095 2.424 7.697 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.307 3.829 6.647 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.677 2.046 3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.071 3.616 4.379 1.00 0.00 H new ATOM 302 N GLY A 19 -5.900 -4.148 4.249 1.00 0.00 N ATOM 303 CA GLY A 19 -6.702 -4.919 3.320 1.00 0.00 C ATOM 304 C GLY A 19 -5.851 -5.586 2.258 1.00 0.00 C ATOM 305 O GLY A 19 -5.681 -5.047 1.165 1.00 0.00 O ATOM 0 H GLY A 19 -4.985 -3.872 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.262 -5.678 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.433 -4.266 2.843 1.00 0.00 H new ATOM 309 N THR A 20 -5.312 -6.758 2.585 1.00 0.00 N ATOM 310 CA THR A 20 -4.464 -7.503 1.660 1.00 0.00 C ATOM 311 C THR A 20 -5.091 -7.585 0.272 1.00 0.00 C ATOM 312 O THR A 20 -6.297 -7.792 0.134 1.00 0.00 O ATOM 313 CB THR A 20 -4.189 -8.929 2.173 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.454 -9.671 1.193 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.490 -9.651 2.492 1.00 0.00 C ATOM 0 H THR A 20 -5.449 -7.213 3.488 1.00 0.00 H new ATOM 0 HA THR A 20 -3.521 -6.960 1.594 1.00 0.00 H new ATOM 0 HB THR A 20 -3.600 -8.854 3.087 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.926 -10.506 0.993 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.270 -10.656 2.852 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.032 -9.101 3.261 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.101 -9.714 1.592 1.00 0.00 H new ATOM 323 N CYS A 21 -4.261 -7.419 -0.752 1.00 0.00 N ATOM 324 CA CYS A 21 -4.727 -7.467 -2.133 1.00 0.00 C ATOM 325 C CYS A 21 -4.517 -8.852 -2.736 1.00 0.00 C ATOM 326 O CYS A 21 -5.054 -9.164 -3.799 1.00 0.00 O ATOM 327 CB CYS A 21 -3.993 -6.417 -2.969 1.00 0.00 C ATOM 328 SG CYS A 21 -4.676 -6.182 -4.641 1.00 0.00 S ATOM 0 H CYS A 21 -3.260 -7.250 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.796 -7.252 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.020 -5.464 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.945 -6.704 -3.054 1.00 0.00 H new ATOM 333 N GLY A 22 -3.734 -9.681 -2.050 1.00 0.00 N ATOM 334 CA GLY A 22 -3.469 -11.024 -2.537 1.00 0.00 C ATOM 335 C GLY A 22 -2.853 -11.918 -1.480 1.00 0.00 C ATOM 336 O GLY A 22 -3.342 -11.985 -0.352 1.00 0.00 O ATOM 0 H GLY A 22 -3.279 -9.447 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.400 -11.470 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.800 -10.969 -3.396 1.00 0.00 H new ATOM 340 N ILE A 23 -1.777 -12.609 -1.847 1.00 0.00 N ATOM 341 CA ILE A 23 -1.093 -13.508 -0.925 1.00 0.00 C ATOM 342 C ILE A 23 0.066 -12.804 -0.227 1.00 0.00 C ATOM 343 O ILE A 23 0.006 -12.527 0.972 1.00 0.00 O ATOM 344 CB ILE A 23 -0.559 -14.759 -1.651 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.691 -15.459 -2.406 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.093 -15.713 -0.657 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.230 -16.628 -3.252 1.00 0.00 C ATOM 0 H ILE A 23 -1.361 -12.563 -2.777 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.828 -13.816 -0.181 1.00 0.00 H new ATOM 0 HB ILE A 23 0.196 -14.447 -2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.431 -15.812 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.191 -14.733 -3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.465 -16.591 -1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.923 -15.210 -0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.642 -16.021 0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.088 -17.073 -3.756 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.513 -16.279 -3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.757 -17.375 -2.614 1.00 0.00 H new ATOM 359 N ARG A 24 1.119 -12.516 -0.985 1.00 0.00 N ATOM 360 CA ARG A 24 2.295 -11.847 -0.440 1.00 0.00 C ATOM 361 C ARG A 24 2.227 -10.342 -0.679 1.00 0.00 C ATOM 362 O ARG A 24 3.006 -9.577 -0.111 1.00 0.00 O ATOM 363 CB ARG A 24 3.568 -12.424 -1.064 1.00 0.00 C ATOM 364 CG ARG A 24 3.661 -12.212 -2.566 1.00 0.00 C ATOM 365 CD ARG A 24 4.773 -13.046 -3.180 1.00 0.00 C ATOM 366 NE ARG A 24 6.053 -12.835 -2.508 1.00 0.00 N ATOM 367 CZ ARG A 24 7.203 -13.352 -2.930 1.00 0.00 C ATOM 368 NH1 ARG A 24 7.238 -14.099 -4.027 1.00 0.00 N ATOM 369 NH2 ARG A 24 8.322 -13.122 -2.257 1.00 0.00 N ATOM 0 H ARG A 24 1.182 -12.736 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 24 2.317 -12.020 0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.435 -11.968 -0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.614 -13.492 -0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.710 -12.473 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.839 -11.157 -2.775 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.506 -14.101 -3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.873 -12.795 -4.236 1.00 0.00 H new ATOM 0 HE ARG A 24 6.065 -12.258 -1.667 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.381 -14.278 -4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.122 -14.494 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.301 -12.548 -1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.203 -13.519 -2.582 1.00 0.00 H new ATOM 383 N PHE A 25 1.289 -9.923 -1.522 1.00 0.00 N ATOM 384 CA PHE A 25 1.117 -8.509 -1.834 1.00 0.00 C ATOM 385 C PHE A 25 0.511 -7.758 -0.654 1.00 0.00 C ATOM 386 O PHE A 25 -0.095 -8.360 0.233 1.00 0.00 O ATOM 387 CB PHE A 25 0.232 -8.341 -3.069 1.00 0.00 C ATOM 388 CG PHE A 25 0.945 -8.622 -4.361 1.00 0.00 C ATOM 389 CD1 PHE A 25 1.210 -9.923 -4.755 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.351 -7.581 -5.182 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.866 -10.183 -5.943 1.00 0.00 C ATOM 392 CE2 PHE A 25 2.008 -7.834 -6.371 1.00 0.00 C ATOM 393 CZ PHE A 25 2.266 -9.136 -6.751 1.00 0.00 C ATOM 0 H PHE A 25 0.636 -10.543 -2.001 1.00 0.00 H new ATOM 0 HA PHE A 25 2.101 -8.088 -2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.626 -9.008 -2.984 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.157 -7.323 -3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.900 -10.744 -4.126 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.151 -6.561 -4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.066 -11.202 -6.239 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.319 -7.015 -7.002 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.780 -9.336 -7.679 1.00 0.00 H new ATOM 403 N LEU A 26 0.675 -6.440 -0.655 1.00 0.00 N ATOM 404 CA LEU A 26 0.143 -5.600 0.412 1.00 0.00 C ATOM 405 C LEU A 26 -0.643 -4.430 -0.164 1.00 0.00 C ATOM 406 O LEU A 26 -0.699 -4.243 -1.382 1.00 0.00 O ATOM 407 CB LEU A 26 1.268 -5.082 1.311 1.00 0.00 C ATOM 408 CG LEU A 26 2.297 -4.184 0.625 1.00 0.00 C ATOM 409 CD1 LEU A 26 2.929 -3.235 1.632 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.370 -5.019 -0.059 1.00 0.00 C ATOM 0 H LEU A 26 1.173 -5.929 -1.384 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.529 -6.212 1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.823 -4.529 2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.788 -5.937 1.742 1.00 0.00 H new ATOM 0 HG LEU A 26 1.783 -3.595 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.659 -2.603 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.155 -2.610 2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.426 -3.811 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.092 -4.360 -0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.879 -5.635 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.908 -5.661 -0.809 1.00 0.00 H new ATOM 422 N TYR A 27 -1.240 -3.640 0.722 1.00 0.00 N ATOM 423 CA TYR A 27 -2.036 -2.494 0.308 1.00 0.00 C ATOM 424 C TYR A 27 -1.319 -1.188 0.630 1.00 0.00 C ATOM 425 O TYR A 27 -0.895 -0.964 1.763 1.00 0.00 O ATOM 426 CB TYR A 27 -3.403 -2.538 0.992 1.00 0.00 C ATOM 427 CG TYR A 27 -4.561 -2.355 0.040 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.715 -3.188 -1.062 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.500 -1.353 0.243 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.773 -3.025 -1.935 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.561 -1.184 -0.626 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.692 -2.022 -1.714 1.00 0.00 C ATOM 433 OH TYR A 27 -7.747 -1.856 -2.581 1.00 0.00 O ATOM 0 H TYR A 27 -1.187 -3.774 1.732 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.177 -2.541 -0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.513 -3.493 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.444 -1.760 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.996 -3.975 -1.238 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.400 -0.695 1.094 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.880 -3.680 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.284 -0.400 -0.454 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.302 -1.106 -2.281 1.00 0.00 H new ATOM 443 N CYS A 28 -1.192 -0.327 -0.373 1.00 0.00 N ATOM 444 CA CYS A 28 -0.513 0.953 -0.199 1.00 0.00 C ATOM 445 C CYS A 28 -1.477 2.120 -0.370 1.00 0.00 C ATOM 446 O CYS A 28 -1.777 2.532 -1.491 1.00 0.00 O ATOM 447 CB CYS A 28 0.639 1.078 -1.197 1.00 0.00 C ATOM 448 SG CYS A 28 1.438 2.715 -1.205 1.00 0.00 S ATOM 0 H CYS A 28 -1.549 -0.491 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.117 0.987 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.388 0.320 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.264 0.863 -2.198 1.00 0.00 H new ATOM 453 N CYS A 29 -1.957 2.656 0.748 1.00 0.00 N ATOM 454 CA CYS A 29 -2.883 3.781 0.718 1.00 0.00 C ATOM 455 C CYS A 29 -2.137 5.100 0.919 1.00 0.00 C ATOM 456 O CYS A 29 -1.497 5.302 1.951 1.00 0.00 O ATOM 457 CB CYS A 29 -3.953 3.623 1.800 1.00 0.00 C ATOM 458 SG CYS A 29 -4.937 2.097 1.663 1.00 0.00 S ATOM 0 H CYS A 29 -1.720 2.329 1.685 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.365 3.795 -0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.471 3.644 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.625 4.480 1.758 1.00 0.00 H new