USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 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 1 GLU N :NH3+ -168:sc= -0.0437 (180deg=-0.202) USER MOD Single : A 2 ASN : amide:sc= -0.398 K(o=-0.4,f=-3.9!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -58:sc= 0.392 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 32:sc= 0.427 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.608 8.208 12.213 1.00 0.00 N ATOM 2 CA GLU A 1 11.308 9.332 12.887 1.00 0.00 C ATOM 3 C GLU A 1 10.325 10.418 13.314 1.00 0.00 C ATOM 4 O GLU A 1 10.536 11.098 14.319 1.00 0.00 O ATOM 5 CB GLU A 1 12.345 9.907 11.920 1.00 0.00 C ATOM 6 CG GLU A 1 13.615 9.075 11.827 1.00 0.00 C ATOM 7 CD GLU A 1 13.844 8.511 10.439 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.851 8.292 9.713 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.018 8.286 10.076 1.00 0.00 O ATOM 0 H1 GLU A 1 11.258 7.402 12.116 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.784 7.922 12.780 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.291 8.512 11.270 1.00 0.00 H new ATOM 0 HA GLU A 1 11.797 8.962 13.788 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.900 9.988 10.928 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.604 10.917 12.236 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.469 9.690 12.110 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.561 8.255 12.543 1.00 0.00 H new ATOM 18 N ASN A 2 9.249 10.574 12.547 1.00 0.00 N ATOM 19 CA ASN A 2 8.232 11.576 12.848 1.00 0.00 C ATOM 20 C ASN A 2 6.958 11.320 12.049 1.00 0.00 C ATOM 21 O ASN A 2 5.851 11.555 12.535 1.00 0.00 O ATOM 22 CB ASN A 2 8.761 12.981 12.552 1.00 0.00 C ATOM 23 CG ASN A 2 9.445 13.074 11.202 1.00 0.00 C ATOM 24 OD1 ASN A 2 10.451 12.410 10.954 1.00 0.00 O ATOM 25 ND2 ASN A 2 8.900 13.905 10.320 1.00 0.00 N ATOM 0 H ASN A 2 9.059 10.019 11.713 1.00 0.00 H new ATOM 0 HA ASN A 2 7.994 11.503 13.909 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.935 13.691 12.586 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.464 13.272 13.332 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.316 14.012 9.395 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.065 14.436 10.568 1.00 0.00 H new ATOM 32 N PHE A 3 7.121 10.833 10.823 1.00 0.00 N ATOM 33 CA PHE A 3 5.984 10.540 9.958 1.00 0.00 C ATOM 34 C PHE A 3 6.312 9.402 8.997 1.00 0.00 C ATOM 35 O PHE A 3 7.296 9.464 8.259 1.00 0.00 O ATOM 36 CB PHE A 3 5.575 11.788 9.171 1.00 0.00 C ATOM 37 CG PHE A 3 4.250 11.650 8.475 1.00 0.00 C ATOM 38 CD1 PHE A 3 3.068 11.920 9.145 1.00 0.00 C ATOM 39 CD2 PHE A 3 4.188 11.247 7.151 1.00 0.00 C ATOM 40 CE1 PHE A 3 1.848 11.792 8.508 1.00 0.00 C ATOM 41 CE2 PHE A 3 2.971 11.115 6.509 1.00 0.00 C ATOM 42 CZ PHE A 3 1.800 11.389 7.188 1.00 0.00 C ATOM 0 H PHE A 3 8.030 10.633 10.406 1.00 0.00 H new ATOM 0 HA PHE A 3 5.151 10.231 10.589 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.532 12.639 9.851 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.344 12.009 8.431 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.100 12.234 10.178 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.101 11.034 6.614 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.934 12.007 9.042 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.936 10.798 5.477 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.848 11.288 6.687 1.00 0.00 H new ATOM 52 N VAL A 4 5.482 8.363 9.012 1.00 0.00 N ATOM 53 CA VAL A 4 5.685 7.211 8.142 1.00 0.00 C ATOM 54 C VAL A 4 4.372 6.479 7.882 1.00 0.00 C ATOM 55 O VAL A 4 3.498 6.423 8.748 1.00 0.00 O ATOM 56 CB VAL A 4 6.703 6.222 8.744 1.00 0.00 C ATOM 57 CG1 VAL A 4 6.172 5.626 10.039 1.00 0.00 C ATOM 58 CG2 VAL A 4 7.044 5.127 7.744 1.00 0.00 C ATOM 0 H VAL A 4 4.663 8.296 9.617 1.00 0.00 H new ATOM 0 HA VAL A 4 6.077 7.593 7.199 1.00 0.00 H new ATOM 0 HB VAL A 4 7.617 6.769 8.973 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.906 4.931 10.447 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.989 6.424 10.758 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.241 5.095 9.840 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.764 4.440 8.188 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.138 4.582 7.478 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.475 5.574 6.848 1.00 0.00 H new ATOM 68 N GLY A 5 4.243 5.915 6.686 1.00 0.00 N ATOM 69 CA GLY A 5 3.038 5.191 6.334 1.00 0.00 C ATOM 70 C GLY A 5 3.337 3.868 5.658 1.00 0.00 C ATOM 71 O GLY A 5 4.096 3.052 6.182 1.00 0.00 O ATOM 0 H GLY A 5 4.953 5.947 5.954 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.449 5.012 7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.429 5.805 5.671 1.00 0.00 H new ATOM 75 N GLY A 6 2.740 3.655 4.491 1.00 0.00 N ATOM 76 CA GLY A 6 2.959 2.422 3.760 1.00 0.00 C ATOM 77 C GLY A 6 1.924 1.363 4.084 1.00 0.00 C ATOM 78 O GLY A 6 1.114 1.534 4.995 1.00 0.00 O ATOM 0 H GLY A 6 2.108 4.315 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.939 2.629 2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.952 2.038 3.992 1.00 0.00 H new ATOM 82 N CYS A 7 1.952 0.267 3.334 1.00 0.00 N ATOM 83 CA CYS A 7 1.011 -0.827 3.541 1.00 0.00 C ATOM 84 C CYS A 7 1.748 -2.151 3.719 1.00 0.00 C ATOM 85 O CYS A 7 2.903 -2.290 3.315 1.00 0.00 O ATOM 86 CB CYS A 7 0.043 -0.921 2.362 1.00 0.00 C ATOM 87 SG CYS A 7 -0.153 0.633 1.432 1.00 0.00 S ATOM 0 H CYS A 7 2.617 0.113 2.576 1.00 0.00 H new ATOM 0 HA CYS A 7 0.446 -0.623 4.450 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.392 -1.697 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.933 -1.236 2.732 1.00 0.00 H new ATOM 92 N ALA A 8 1.072 -3.119 4.331 1.00 0.00 N ATOM 93 CA ALA A 8 1.658 -4.434 4.569 1.00 0.00 C ATOM 94 C ALA A 8 1.945 -5.158 3.259 1.00 0.00 C ATOM 95 O ALA A 8 1.659 -4.646 2.178 1.00 0.00 O ATOM 96 CB ALA A 8 0.736 -5.268 5.443 1.00 0.00 C ATOM 0 H ALA A 8 0.116 -3.017 4.672 1.00 0.00 H new ATOM 0 HA ALA A 8 2.607 -4.292 5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.184 -6.247 5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.587 -4.765 6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.225 -5.391 4.944 1.00 0.00 H new ATOM 102 N THR A 9 2.514 -6.354 3.372 1.00 0.00 N ATOM 103 CA THR A 9 2.845 -7.162 2.203 1.00 0.00 C ATOM 104 C THR A 9 1.633 -7.344 1.296 1.00 0.00 C ATOM 105 O THR A 9 1.672 -6.994 0.115 1.00 0.00 O ATOM 106 CB THR A 9 3.375 -8.549 2.614 1.00 0.00 C ATOM 107 OG1 THR A 9 3.848 -8.512 3.965 1.00 0.00 O ATOM 108 CG2 THR A 9 4.499 -8.994 1.690 1.00 0.00 C ATOM 0 H THR A 9 2.756 -6.786 4.264 1.00 0.00 H new ATOM 0 HA THR A 9 3.624 -6.627 1.660 1.00 0.00 H new ATOM 0 HB THR A 9 2.556 -9.264 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.182 -9.398 4.219 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.857 -9.976 2.000 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.128 -9.049 0.666 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.318 -8.276 1.741 1.00 0.00 H new ATOM 116 N GLY A 10 0.556 -7.889 1.855 1.00 0.00 N ATOM 117 CA GLY A 10 -0.656 -8.102 1.083 1.00 0.00 C ATOM 118 C GLY A 10 -1.493 -6.845 0.970 1.00 0.00 C ATOM 119 O GLY A 10 -2.554 -6.851 0.345 1.00 0.00 O ATOM 0 H GLY A 10 0.501 -8.187 2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.392 -8.451 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.248 -8.889 1.550 1.00 0.00 H new ATOM 123 N PHE A 11 -1.016 -5.766 1.580 1.00 0.00 N ATOM 124 CA PHE A 11 -1.723 -4.492 1.550 1.00 0.00 C ATOM 125 C PHE A 11 -1.100 -3.546 0.528 1.00 0.00 C ATOM 126 O PHE A 11 0.113 -3.340 0.515 1.00 0.00 O ATOM 127 CB PHE A 11 -1.711 -3.848 2.937 1.00 0.00 C ATOM 128 CG PHE A 11 -2.755 -4.399 3.868 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.693 -5.713 4.304 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.798 -3.599 4.307 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.654 -6.219 5.160 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.761 -4.099 5.162 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.688 -5.411 5.591 1.00 0.00 C ATOM 0 H PHE A 11 -0.140 -5.749 2.103 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.755 -4.683 1.255 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.727 -3.988 3.385 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.862 -2.774 2.830 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.886 -6.349 3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.859 -2.573 3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.596 -7.245 5.491 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.570 -3.466 5.495 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.438 -5.803 6.262 1.00 0.00 H new ATOM 143 N LYS A 12 -1.941 -2.972 -0.327 1.00 0.00 N ATOM 144 CA LYS A 12 -1.479 -2.045 -1.354 1.00 0.00 C ATOM 145 C LYS A 12 -2.114 -0.672 -1.164 1.00 0.00 C ATOM 146 O LYS A 12 -3.260 -0.563 -0.729 1.00 0.00 O ATOM 147 CB LYS A 12 -1.811 -2.586 -2.746 1.00 0.00 C ATOM 148 CG LYS A 12 -1.078 -1.869 -3.868 1.00 0.00 C ATOM 149 CD LYS A 12 -0.268 -2.839 -4.714 1.00 0.00 C ATOM 150 CE LYS A 12 1.225 -2.651 -4.500 1.00 0.00 C ATOM 151 NZ LYS A 12 2.031 -3.493 -5.426 1.00 0.00 N ATOM 0 H LYS A 12 -2.948 -3.133 -0.329 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.398 -1.944 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.565 -3.647 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.885 -2.502 -2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.798 -1.348 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.416 -1.112 -3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.547 -3.863 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.507 -2.692 -5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.483 -1.602 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.478 -2.901 -3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.043 -3.335 -5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.804 -4.496 -5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.809 -3.237 -6.409 1.00 0.00 H new ATOM 165 N ARG A 13 -1.361 0.375 -1.489 1.00 0.00 N ATOM 166 CA ARG A 13 -1.854 1.741 -1.349 1.00 0.00 C ATOM 167 C ARG A 13 -2.795 2.106 -2.491 1.00 0.00 C ATOM 168 O ARG A 13 -2.400 2.120 -3.657 1.00 0.00 O ATOM 169 CB ARG A 13 -0.688 2.729 -1.298 1.00 0.00 C ATOM 170 CG ARG A 13 -0.933 3.906 -0.368 1.00 0.00 C ATOM 171 CD ARG A 13 -1.325 5.156 -1.140 1.00 0.00 C ATOM 172 NE ARG A 13 -0.160 5.945 -1.529 1.00 0.00 N ATOM 173 CZ ARG A 13 0.166 7.109 -0.971 1.00 0.00 C ATOM 174 NH1 ARG A 13 -0.586 7.620 -0.005 1.00 0.00 N ATOM 175 NH2 ARG A 13 1.244 7.762 -1.380 1.00 0.00 N ATOM 0 H ARG A 13 -0.410 0.304 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.410 1.799 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.211 2.203 -0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.495 3.104 -2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.722 3.653 0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.033 4.104 0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.884 4.871 -2.031 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.989 5.767 -0.528 1.00 0.00 H new ATOM 0 HE ARG A 13 0.439 5.584 -2.271 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.417 7.121 0.313 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.333 8.512 0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.825 7.373 -2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.493 8.654 -0.952 1.00 0.00 H new ATOM 189 N THR A 14 -4.041 2.404 -2.143 1.00 0.00 N ATOM 190 CA THR A 14 -5.047 2.775 -3.130 1.00 0.00 C ATOM 191 C THR A 14 -5.069 4.284 -3.341 1.00 0.00 C ATOM 192 O THR A 14 -5.258 5.051 -2.396 1.00 0.00 O ATOM 193 CB THR A 14 -6.454 2.308 -2.703 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.937 3.119 -1.624 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.432 0.849 -2.275 1.00 0.00 C ATOM 0 H THR A 14 -4.380 2.396 -1.181 1.00 0.00 H new ATOM 0 HA THR A 14 -4.777 2.280 -4.063 1.00 0.00 H new ATOM 0 HB THR A 14 -7.121 2.411 -3.559 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.308 3.073 -0.874 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.435 0.542 -1.978 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.094 0.231 -3.107 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.751 0.727 -1.433 1.00 0.00 H new ATOM 203 N ALA A 15 -4.879 4.708 -4.586 1.00 0.00 N ATOM 204 CA ALA A 15 -4.880 6.127 -4.918 1.00 0.00 C ATOM 205 C ALA A 15 -6.290 6.704 -4.863 1.00 0.00 C ATOM 206 O ALA A 15 -6.531 7.824 -5.315 1.00 0.00 O ATOM 207 CB ALA A 15 -4.272 6.349 -6.295 1.00 0.00 C ATOM 0 H ALA A 15 -4.722 4.089 -5.381 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.273 6.647 -4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.280 7.414 -6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.245 5.983 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.855 5.809 -7.041 1.00 0.00 H new ATOM 213 N ASP A 16 -7.220 5.934 -4.305 1.00 0.00 N ATOM 214 CA ASP A 16 -8.605 6.369 -4.190 1.00 0.00 C ATOM 215 C ASP A 16 -9.062 6.359 -2.734 1.00 0.00 C ATOM 216 O ASP A 16 -10.135 6.869 -2.409 1.00 0.00 O ATOM 217 CB ASP A 16 -9.514 5.466 -5.027 1.00 0.00 C ATOM 218 CG ASP A 16 -9.053 4.022 -5.025 1.00 0.00 C ATOM 219 OD1 ASP A 16 -8.196 3.671 -5.863 1.00 0.00 O ATOM 220 OD2 ASP A 16 -9.549 3.242 -4.185 1.00 0.00 O ATOM 0 H ASP A 16 -7.037 5.005 -3.926 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.671 7.391 -4.564 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.532 5.520 -4.640 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.543 5.834 -6.053 1.00 0.00 H new ATOM 225 N GLY A 17 -8.242 5.779 -1.861 1.00 0.00 N ATOM 226 CA GLY A 17 -8.588 5.718 -0.452 1.00 0.00 C ATOM 227 C GLY A 17 -7.368 5.645 0.448 1.00 0.00 C ATOM 228 O GLY A 17 -6.800 6.672 0.819 1.00 0.00 O ATOM 0 H GLY A 17 -7.348 5.352 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.177 6.597 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.218 4.847 -0.274 1.00 0.00 H new ATOM 232 N ARG A 18 -6.969 4.427 0.802 1.00 0.00 N ATOM 233 CA ARG A 18 -5.813 4.219 1.666 1.00 0.00 C ATOM 234 C ARG A 18 -5.173 2.861 1.396 1.00 0.00 C ATOM 235 O ARG A 18 -5.350 2.287 0.323 1.00 0.00 O ATOM 236 CB ARG A 18 -6.224 4.328 3.136 1.00 0.00 C ATOM 237 CG ARG A 18 -5.794 5.630 3.791 1.00 0.00 C ATOM 238 CD ARG A 18 -6.477 5.831 5.135 1.00 0.00 C ATOM 239 NE ARG A 18 -7.924 5.962 4.998 1.00 0.00 N ATOM 240 CZ ARG A 18 -8.622 6.986 5.481 1.00 0.00 C ATOM 241 NH1 ARG A 18 -8.007 7.963 6.135 1.00 0.00 N ATOM 242 NH2 ARG A 18 -9.936 7.033 5.312 1.00 0.00 N ATOM 0 H ARG A 18 -7.431 3.568 0.503 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.078 4.994 1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.307 4.234 3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.793 3.493 3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.713 5.630 3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.032 6.465 3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.249 4.988 5.787 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.076 6.723 5.616 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.429 5.226 4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.996 7.930 6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.545 8.747 6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.413 6.283 4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.470 7.819 5.683 1.00 0.00 H new ATOM 256 N CYS A 19 -4.427 2.348 2.372 1.00 0.00 N ATOM 257 CA CYS A 19 -3.763 1.058 2.224 1.00 0.00 C ATOM 258 C CYS A 19 -4.744 -0.089 2.437 1.00 0.00 C ATOM 259 O CYS A 19 -4.958 -0.539 3.564 1.00 0.00 O ATOM 260 CB CYS A 19 -2.602 0.942 3.215 1.00 0.00 C ATOM 261 SG CYS A 19 -1.110 1.870 2.731 1.00 0.00 S ATOM 0 H CYS A 19 -4.268 2.805 3.270 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.374 0.994 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.935 1.296 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.341 -0.110 3.329 1.00 0.00 H new ATOM 266 N LYS A 20 -5.335 -0.559 1.342 1.00 0.00 N ATOM 267 CA LYS A 20 -6.293 -1.657 1.394 1.00 0.00 C ATOM 268 C LYS A 20 -5.678 -2.932 0.819 1.00 0.00 C ATOM 269 O LYS A 20 -4.790 -2.867 -0.030 1.00 0.00 O ATOM 270 CB LYS A 20 -7.561 -1.292 0.621 1.00 0.00 C ATOM 271 CG LYS A 20 -8.624 -0.625 1.478 1.00 0.00 C ATOM 272 CD LYS A 20 -8.890 0.802 1.025 1.00 0.00 C ATOM 273 CE LYS A 20 -10.097 0.879 0.104 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.351 1.166 0.854 1.00 0.00 N ATOM 0 H LYS A 20 -5.166 -0.194 0.405 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.555 -1.836 2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.297 -0.625 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.978 -2.195 0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.548 -1.202 1.428 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.305 -0.624 2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.055 1.436 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.012 1.191 0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.935 1.656 -0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.203 -0.063 -0.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.150 1.210 0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.520 0.411 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.260 2.077 1.347 1.00 0.00 H new ATOM 288 N PRO A 21 -6.140 -4.112 1.278 1.00 0.00 N ATOM 289 CA PRO A 21 -5.625 -5.403 0.804 1.00 0.00 C ATOM 290 C PRO A 21 -5.553 -5.484 -0.719 1.00 0.00 C ATOM 291 O PRO A 21 -6.568 -5.682 -1.388 1.00 0.00 O ATOM 292 CB PRO A 21 -6.642 -6.405 1.349 1.00 0.00 C ATOM 293 CG PRO A 21 -7.176 -5.759 2.580 1.00 0.00 C ATOM 294 CD PRO A 21 -7.197 -4.282 2.295 1.00 0.00 C ATOM 0 HA PRO A 21 -4.604 -5.583 1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.435 -6.599 0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.174 -7.363 1.574 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.176 -6.126 2.811 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.547 -5.982 3.442 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.169 -3.959 1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.989 -3.697 3.191 1.00 0.00 H new ATOM 302 N THR A 22 -4.341 -5.333 -1.250 1.00 0.00 N ATOM 303 CA THR A 22 -4.108 -5.387 -2.692 1.00 0.00 C ATOM 304 C THR A 22 -5.151 -4.580 -3.462 1.00 0.00 C ATOM 305 O THR A 22 -6.006 -5.143 -4.146 1.00 0.00 O ATOM 306 CB THR A 22 -4.107 -6.839 -3.212 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.180 -7.580 -2.618 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.782 -7.520 -2.903 1.00 0.00 C ATOM 0 H THR A 22 -3.499 -5.171 -0.698 1.00 0.00 H new ATOM 0 HA THR A 22 -3.125 -4.948 -2.862 1.00 0.00 H new ATOM 0 HB THR A 22 -4.244 -6.813 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.938 -6.982 -2.453 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.803 -8.543 -3.278 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.971 -6.973 -3.384 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.622 -7.532 -1.825 1.00 0.00 H new ATOM 316 N PHE A 23 -5.070 -3.255 -3.345 1.00 0.00 N ATOM 317 CA PHE A 23 -6.002 -2.362 -4.028 1.00 0.00 C ATOM 318 C PHE A 23 -7.446 -2.687 -3.654 1.00 0.00 C ATOM 319 O PHE A 23 -8.089 -3.465 -4.389 1.00 0.00 O ATOM 320 CB PHE A 23 -5.813 -2.460 -5.546 1.00 0.00 C ATOM 321 CG PHE A 23 -6.698 -1.530 -6.330 1.00 0.00 C ATOM 322 CD1 PHE A 23 -6.609 -0.158 -6.160 1.00 0.00 C ATOM 323 CD2 PHE A 23 -7.617 -2.031 -7.238 1.00 0.00 C ATOM 324 CE1 PHE A 23 -7.419 0.698 -6.882 1.00 0.00 C ATOM 325 CE2 PHE A 23 -8.431 -1.180 -7.962 1.00 0.00 C ATOM 326 CZ PHE A 23 -8.332 0.186 -7.784 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.921 -2.159 -2.627 1.00 0.00 O ATOM 0 H PHE A 23 -4.367 -2.777 -2.782 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.790 -1.341 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.772 -2.245 -5.788 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.009 -3.485 -5.862 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.898 0.247 -5.455 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.698 -3.098 -7.382 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.338 1.766 -6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.144 -1.583 -8.666 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.967 0.853 -8.349 1.00 0.00 H new TER 337 PHE A 23