USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 VAL N :NH3+ -126:sc= 0.0445 (180deg=-0.517) USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= -0.027 (180deg=-0.473) USER MOD Single : A 8 ASN : amide:sc= 0.0266 K(o=0.027,f=-11!) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.151) USER MOD Single : A 20 HIS : no HE2:sc=-0.00877 K(o=-0.0088,f=-5.3!) USER MOD Single : A 21 SER OG : rot -105:sc= -3.46 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.202 1.532 2.304 1.00 0.00 N ATOM 2 CA VAL A 1 9.447 0.855 1.206 1.00 0.00 C ATOM 3 C VAL A 1 7.934 0.962 1.466 1.00 0.00 C ATOM 4 O VAL A 1 7.507 1.278 2.558 1.00 0.00 O ATOM 5 CB VAL A 1 9.918 -0.616 1.242 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.005 -1.503 0.379 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.351 -0.703 0.711 1.00 0.00 C ATOM 0 H1 VAL A 1 10.853 2.233 1.897 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.534 2.009 2.942 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.746 0.825 2.839 1.00 0.00 H new ATOM 0 HA VAL A 1 9.629 1.307 0.231 1.00 0.00 H new ATOM 0 HB VAL A 1 9.876 -0.968 2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.356 -2.534 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.984 -1.452 0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.027 -1.153 -0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.686 -1.740 0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.382 -0.336 -0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.007 -0.095 1.334 1.00 0.00 H new ATOM 19 N GLY A 2 7.122 0.687 0.470 1.00 0.00 N ATOM 20 CA GLY A 2 5.639 0.747 0.666 1.00 0.00 C ATOM 21 C GLY A 2 5.002 1.883 -0.144 1.00 0.00 C ATOM 22 O GLY A 2 3.800 1.887 -0.351 1.00 0.00 O ATOM 0 H GLY A 2 7.423 0.424 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.195 -0.203 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.418 0.887 1.724 1.00 0.00 H new ATOM 26 N GLU A 3 5.768 2.846 -0.594 1.00 0.00 N ATOM 27 CA GLU A 3 5.176 3.988 -1.381 1.00 0.00 C ATOM 28 C GLU A 3 4.191 3.493 -2.446 1.00 0.00 C ATOM 29 O GLU A 3 3.147 4.084 -2.662 1.00 0.00 O ATOM 30 CB GLU A 3 6.360 4.691 -2.058 1.00 0.00 C ATOM 31 CG GLU A 3 7.256 3.661 -2.756 1.00 0.00 C ATOM 32 CD GLU A 3 8.554 4.330 -3.174 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.551 4.999 -4.190 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.529 4.163 -2.470 1.00 0.00 O ATOM 0 H GLU A 3 6.777 2.896 -0.454 1.00 0.00 H new ATOM 0 HA GLU A 3 4.617 4.654 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.995 5.418 -2.784 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.937 5.243 -1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.462 2.827 -2.085 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.747 3.250 -3.628 1.00 0.00 H new ATOM 41 N ARG A 4 4.518 2.417 -3.111 1.00 0.00 N ATOM 42 CA ARG A 4 3.618 1.880 -4.175 1.00 0.00 C ATOM 43 C ARG A 4 2.214 1.613 -3.619 1.00 0.00 C ATOM 44 O ARG A 4 1.250 1.644 -4.350 1.00 0.00 O ATOM 45 CB ARG A 4 4.315 0.596 -4.684 1.00 0.00 C ATOM 46 CG ARG A 4 3.514 -0.677 -4.361 1.00 0.00 C ATOM 47 CD ARG A 4 3.268 -1.465 -5.656 1.00 0.00 C ATOM 48 NE ARG A 4 2.055 -2.306 -5.391 1.00 0.00 N ATOM 49 CZ ARG A 4 2.168 -3.527 -4.900 1.00 0.00 C ATOM 50 NH1 ARG A 4 3.345 -4.010 -4.565 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.090 -4.253 -4.733 1.00 0.00 N ATOM 0 H ARG A 4 5.375 1.884 -2.962 1.00 0.00 H new ATOM 0 HA ARG A 4 3.467 2.586 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.458 0.667 -5.762 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.305 0.522 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.060 -1.292 -3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.564 -0.414 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.103 -0.793 -6.498 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.128 -2.086 -5.907 1.00 0.00 H new ATOM 0 HE ARG A 4 1.129 -1.929 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.183 -3.440 -4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.420 -4.954 -4.187 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.176 -3.874 -4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.165 -5.197 -4.355 1.00 0.00 H new ATOM 65 N CYS A 5 2.085 1.361 -2.342 1.00 0.00 N ATOM 66 CA CYS A 5 0.732 1.096 -1.775 1.00 0.00 C ATOM 67 C CYS A 5 -0.143 2.353 -1.867 1.00 0.00 C ATOM 68 O CYS A 5 -1.115 2.380 -2.598 1.00 0.00 O ATOM 69 CB CYS A 5 0.955 0.703 -0.316 1.00 0.00 C ATOM 70 SG CYS A 5 -0.653 0.627 0.518 1.00 0.00 S ATOM 0 H CYS A 5 2.853 1.328 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 5 0.217 0.308 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.457 -0.263 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.602 1.429 0.176 1.00 0.00 H new ATOM 75 N CYS A 6 0.190 3.390 -1.135 1.00 0.00 N ATOM 76 CA CYS A 6 -0.628 4.647 -1.184 1.00 0.00 C ATOM 77 C CYS A 6 -0.768 5.142 -2.632 1.00 0.00 C ATOM 78 O CYS A 6 -1.758 5.758 -2.992 1.00 0.00 O ATOM 79 CB CYS A 6 0.147 5.662 -0.336 1.00 0.00 C ATOM 80 SG CYS A 6 -0.975 6.491 0.825 1.00 0.00 S ATOM 0 H CYS A 6 0.992 3.421 -0.506 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.639 4.493 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.942 5.157 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.624 6.399 -0.982 1.00 0.00 H new ATOM 85 N LYS A 7 0.211 4.876 -3.465 1.00 0.00 N ATOM 86 CA LYS A 7 0.140 5.326 -4.892 1.00 0.00 C ATOM 87 C LYS A 7 -0.797 4.423 -5.705 1.00 0.00 C ATOM 88 O LYS A 7 -1.576 4.889 -6.512 1.00 0.00 O ATOM 89 CB LYS A 7 1.574 5.193 -5.430 1.00 0.00 C ATOM 90 CG LYS A 7 2.223 6.575 -5.527 1.00 0.00 C ATOM 91 CD LYS A 7 2.002 7.155 -6.929 1.00 0.00 C ATOM 92 CE LYS A 7 2.764 6.322 -7.976 1.00 0.00 C ATOM 93 NZ LYS A 7 4.204 6.663 -7.780 1.00 0.00 N ATOM 0 H LYS A 7 1.058 4.365 -3.217 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.245 6.343 -4.968 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.161 4.551 -4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.561 4.718 -6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.796 7.241 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.290 6.501 -5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.938 7.162 -7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.342 8.190 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.589 5.256 -7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.436 6.566 -8.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.608 6.992 -8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.289 7.415 -7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.720 5.820 -7.457 1.00 0.00 H new ATOM 107 N ASN A 8 -0.699 3.140 -5.513 1.00 0.00 N ATOM 108 CA ASN A 8 -1.550 2.184 -6.296 1.00 0.00 C ATOM 109 C ASN A 8 -2.972 2.094 -5.744 1.00 0.00 C ATOM 110 O ASN A 8 -3.901 1.770 -6.464 1.00 0.00 O ATOM 111 CB ASN A 8 -0.855 0.832 -6.174 1.00 0.00 C ATOM 112 CG ASN A 8 0.130 0.654 -7.312 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.251 0.335 -8.422 1.00 0.00 O ATOM 114 ND2 ASN A 8 1.384 0.852 -7.087 1.00 0.00 N ATOM 0 H ASN A 8 -0.064 2.703 -4.845 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.649 2.515 -7.330 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.336 0.765 -5.218 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.594 0.031 -6.192 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.061 0.741 -7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.699 1.119 -6.154 1.00 0.00 H new ATOM 121 N GLY A 9 -3.154 2.345 -4.481 1.00 0.00 N ATOM 122 CA GLY A 9 -4.524 2.246 -3.895 1.00 0.00 C ATOM 123 C GLY A 9 -5.017 0.809 -4.039 1.00 0.00 C ATOM 124 O GLY A 9 -4.575 -0.079 -3.327 1.00 0.00 O ATOM 0 H GLY A 9 -2.419 2.614 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.507 2.536 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.203 2.931 -4.404 1.00 0.00 H new ATOM 128 N LYS A 10 -5.900 0.568 -4.976 1.00 0.00 N ATOM 129 CA LYS A 10 -6.408 -0.823 -5.202 1.00 0.00 C ATOM 130 C LYS A 10 -5.228 -1.757 -5.489 1.00 0.00 C ATOM 131 O LYS A 10 -5.224 -2.909 -5.094 1.00 0.00 O ATOM 132 CB LYS A 10 -7.325 -0.738 -6.425 1.00 0.00 C ATOM 133 CG LYS A 10 -8.735 -0.330 -5.986 1.00 0.00 C ATOM 134 CD LYS A 10 -9.421 0.436 -7.119 1.00 0.00 C ATOM 135 CE LYS A 10 -10.590 -0.392 -7.686 1.00 0.00 C ATOM 136 NZ LYS A 10 -9.954 -1.556 -8.368 1.00 0.00 N ATOM 0 H LYS A 10 -6.293 1.276 -5.597 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.939 -1.212 -4.333 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.931 -0.013 -7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.357 -1.701 -6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.317 -1.215 -5.726 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.683 0.291 -5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.789 1.394 -6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.702 0.653 -7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.261 -0.720 -6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.186 0.196 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.651 -2.020 -8.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.150 -1.227 -8.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.618 -2.235 -7.655 1.00 0.00 H new ATOM 150 N ARG A 11 -4.217 -1.254 -6.154 1.00 0.00 N ATOM 151 CA ARG A 11 -3.015 -2.096 -6.454 1.00 0.00 C ATOM 152 C ARG A 11 -2.007 -2.021 -5.297 1.00 0.00 C ATOM 153 O ARG A 11 -0.963 -2.652 -5.317 1.00 0.00 O ATOM 154 CB ARG A 11 -2.411 -1.498 -7.719 1.00 0.00 C ATOM 155 CG ARG A 11 -3.297 -1.824 -8.915 1.00 0.00 C ATOM 156 CD ARG A 11 -2.670 -1.234 -10.182 1.00 0.00 C ATOM 157 NE ARG A 11 -1.947 -2.367 -10.826 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.642 -2.519 -10.710 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.084 -1.691 -9.993 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.066 -3.516 -11.325 1.00 0.00 N ATOM 0 H ARG A 11 -4.171 -0.296 -6.503 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.277 -3.146 -6.583 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.312 -0.418 -7.611 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.408 -1.895 -7.878 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.407 -2.904 -9.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.296 -1.415 -8.765 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.433 -0.826 -10.845 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.988 -0.418 -9.941 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.477 -3.045 -11.373 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.360 -0.910 -9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.092 -1.830 -9.919 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.624 -4.162 -11.884 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.942 -3.649 -11.247 1.00 0.00 H new ATOM 174 N GLY A 12 -2.313 -1.250 -4.291 1.00 0.00 N ATOM 175 CA GLY A 12 -1.400 -1.120 -3.127 1.00 0.00 C ATOM 176 C GLY A 12 -1.940 -1.960 -1.975 1.00 0.00 C ATOM 177 O GLY A 12 -1.217 -2.728 -1.374 1.00 0.00 O ATOM 0 H GLY A 12 -3.169 -0.698 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.397 -1.451 -3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.320 -0.075 -2.826 1.00 0.00 H new ATOM 181 N CYS A 13 -3.206 -1.827 -1.669 1.00 0.00 N ATOM 182 CA CYS A 13 -3.800 -2.629 -0.558 1.00 0.00 C ATOM 183 C CYS A 13 -3.539 -4.119 -0.799 1.00 0.00 C ATOM 184 O CYS A 13 -3.875 -4.657 -1.843 1.00 0.00 O ATOM 185 CB CYS A 13 -5.307 -2.338 -0.606 1.00 0.00 C ATOM 186 SG CYS A 13 -5.727 -1.055 0.603 1.00 0.00 S ATOM 0 H CYS A 13 -3.854 -1.197 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.371 -2.373 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.592 -2.014 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.869 -3.248 -0.394 1.00 0.00 H new ATOM 191 N GLY A 14 -2.939 -4.788 0.143 1.00 0.00 N ATOM 192 CA GLY A 14 -2.657 -6.239 -0.036 1.00 0.00 C ATOM 193 C GLY A 14 -1.526 -6.662 0.897 1.00 0.00 C ATOM 194 O GLY A 14 -0.978 -5.853 1.630 1.00 0.00 O ATOM 0 H GLY A 14 -2.631 -4.393 1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.553 -6.822 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.382 -6.441 -1.071 1.00 0.00 H new ATOM 198 N ARG A 15 -1.185 -7.925 0.878 1.00 0.00 N ATOM 199 CA ARG A 15 -0.095 -8.451 1.764 1.00 0.00 C ATOM 200 C ARG A 15 1.166 -7.569 1.714 1.00 0.00 C ATOM 201 O ARG A 15 1.788 -7.322 2.732 1.00 0.00 O ATOM 202 CB ARG A 15 0.221 -9.867 1.247 1.00 0.00 C ATOM 203 CG ARG A 15 0.330 -9.886 -0.285 1.00 0.00 C ATOM 204 CD ARG A 15 1.503 -10.785 -0.703 1.00 0.00 C ATOM 205 NE ARG A 15 1.103 -12.170 -0.291 1.00 0.00 N ATOM 206 CZ ARG A 15 1.717 -12.819 0.680 1.00 0.00 C ATOM 207 NH1 ARG A 15 2.729 -12.281 1.326 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.298 -14.022 1.003 1.00 0.00 N ATOM 0 H ARG A 15 -1.620 -8.626 0.279 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.418 -8.456 2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.156 -10.217 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.560 -10.557 1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.598 -10.254 -0.722 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.481 -8.875 -0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.679 -10.729 -1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.427 -10.480 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 15 0.331 -12.626 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.052 -11.346 1.079 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.190 -12.799 2.074 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.511 -14.438 0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.760 -14.539 1.751 1.00 0.00 H new ATOM 222 N TRP A 16 1.550 -7.097 0.555 1.00 0.00 N ATOM 223 CA TRP A 16 2.769 -6.240 0.468 1.00 0.00 C ATOM 224 C TRP A 16 2.546 -4.948 1.237 1.00 0.00 C ATOM 225 O TRP A 16 3.238 -4.665 2.188 1.00 0.00 O ATOM 226 CB TRP A 16 2.954 -5.943 -1.016 1.00 0.00 C ATOM 227 CG TRP A 16 4.271 -5.274 -1.227 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.444 -5.922 -1.383 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.578 -3.851 -1.302 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.446 -5.001 -1.563 1.00 0.00 N ATOM 231 CE2 TRP A 16 5.967 -3.706 -1.524 1.00 0.00 C ATOM 232 CE3 TRP A 16 3.801 -2.685 -1.206 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.561 -2.451 -1.650 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.395 -1.423 -1.330 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.772 -1.306 -1.555 1.00 0.00 C ATOM 0 H TRP A 16 1.074 -7.268 -0.331 1.00 0.00 H new ATOM 0 HA TRP A 16 3.645 -6.730 0.894 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.907 -6.867 -1.592 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.147 -5.303 -1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.574 -6.994 -1.369 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.426 -5.244 -1.708 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.737 -2.762 -1.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.624 -2.367 -1.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.787 -0.534 -1.252 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.222 -0.329 -1.655 1.00 0.00 H new ATOM 246 N CYS A 17 1.579 -4.166 0.846 1.00 0.00 N ATOM 247 CA CYS A 17 1.322 -2.886 1.574 1.00 0.00 C ATOM 248 C CYS A 17 1.071 -3.161 3.054 1.00 0.00 C ATOM 249 O CYS A 17 1.546 -2.448 3.909 1.00 0.00 O ATOM 250 CB CYS A 17 0.082 -2.288 0.926 1.00 0.00 C ATOM 251 SG CYS A 17 -0.465 -0.852 1.875 1.00 0.00 S ATOM 0 H CYS A 17 0.957 -4.353 0.059 1.00 0.00 H new ATOM 0 HA CYS A 17 2.173 -2.208 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.301 -1.996 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.713 -3.032 0.883 1.00 0.00 H new ATOM 256 N ARG A 18 0.333 -4.183 3.365 1.00 0.00 N ATOM 257 CA ARG A 18 0.066 -4.485 4.806 1.00 0.00 C ATOM 258 C ARG A 18 1.384 -4.639 5.579 1.00 0.00 C ATOM 259 O ARG A 18 1.519 -4.165 6.689 1.00 0.00 O ATOM 260 CB ARG A 18 -0.719 -5.796 4.823 1.00 0.00 C ATOM 261 CG ARG A 18 -1.814 -5.708 5.888 1.00 0.00 C ATOM 262 CD ARG A 18 -2.628 -7.006 5.909 1.00 0.00 C ATOM 263 NE ARG A 18 -3.601 -6.875 4.787 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.690 -6.144 4.912 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.925 -5.474 6.016 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.537 -6.071 3.920 1.00 0.00 N ATOM 0 H ARG A 18 -0.097 -4.822 2.696 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.491 -3.679 5.284 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.160 -5.983 3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.052 -6.631 5.037 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.368 -5.533 6.867 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.468 -4.862 5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.985 -7.876 5.774 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.141 -7.134 6.862 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.421 -7.359 3.908 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.261 -5.516 6.789 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.772 -4.912 6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.354 -6.578 3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.382 -5.507 4.011 1.00 0.00 H new ATOM 280 N ASP A 19 2.349 -5.321 5.016 1.00 0.00 N ATOM 281 CA ASP A 19 3.645 -5.512 5.738 1.00 0.00 C ATOM 282 C ASP A 19 4.704 -4.489 5.305 1.00 0.00 C ATOM 283 O ASP A 19 5.661 -4.248 6.015 1.00 0.00 O ATOM 284 CB ASP A 19 4.103 -6.920 5.370 1.00 0.00 C ATOM 285 CG ASP A 19 4.825 -7.535 6.562 1.00 0.00 C ATOM 286 OD1 ASP A 19 4.165 -7.830 7.544 1.00 0.00 O ATOM 287 OD2 ASP A 19 6.029 -7.676 6.485 1.00 0.00 O ATOM 0 H ASP A 19 2.297 -5.752 4.093 1.00 0.00 H new ATOM 0 HA ASP A 19 3.513 -5.375 6.811 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.246 -7.534 5.091 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.766 -6.886 4.505 1.00 0.00 H new ATOM 292 N HIS A 20 4.570 -3.917 4.138 1.00 0.00 N ATOM 293 CA HIS A 20 5.596 -2.941 3.649 1.00 0.00 C ATOM 294 C HIS A 20 5.046 -1.513 3.593 1.00 0.00 C ATOM 295 O HIS A 20 5.765 -0.600 3.261 1.00 0.00 O ATOM 296 CB HIS A 20 5.929 -3.390 2.220 1.00 0.00 C ATOM 297 CG HIS A 20 6.487 -4.789 2.223 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.674 -5.907 2.316 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.767 -5.266 2.113 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.467 -6.991 2.255 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.751 -6.658 2.131 1.00 0.00 N ATOM 0 H HIS A 20 3.793 -4.082 3.498 1.00 0.00 H new ATOM 0 HA HIS A 20 6.457 -2.929 4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.032 -3.351 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.651 -2.705 1.776 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.659 -5.908 2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.653 -4.655 2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.107 -8.008 2.301 1.00 0.00 H new ATOM 309 N SER A 21 3.783 -1.302 3.853 1.00 0.00 N ATOM 310 CA SER A 21 3.237 0.081 3.740 1.00 0.00 C ATOM 311 C SER A 21 2.369 0.462 4.945 1.00 0.00 C ATOM 312 O SER A 21 1.950 -0.376 5.722 1.00 0.00 O ATOM 313 CB SER A 21 2.354 0.031 2.492 1.00 0.00 C ATOM 314 OG SER A 21 3.130 -0.264 1.327 1.00 0.00 O ATOM 0 H SER A 21 3.113 -2.018 4.135 1.00 0.00 H new ATOM 0 HA SER A 21 4.040 0.816 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.580 -0.726 2.619 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.846 0.987 2.363 1.00 0.00 H new ATOM 0 HG SER A 21 3.242 0.550 0.794 1.00 0.00 H new ATOM 320 N ARG A 22 2.075 1.731 5.069 1.00 0.00 N ATOM 321 CA ARG A 22 1.200 2.220 6.179 1.00 0.00 C ATOM 322 C ARG A 22 0.089 3.080 5.566 1.00 0.00 C ATOM 323 O ARG A 22 -0.156 4.195 5.982 1.00 0.00 O ATOM 324 CB ARG A 22 2.111 3.065 7.080 1.00 0.00 C ATOM 325 CG ARG A 22 3.295 2.215 7.565 1.00 0.00 C ATOM 326 CD ARG A 22 3.324 2.176 9.099 1.00 0.00 C ATOM 327 NE ARG A 22 1.956 1.747 9.515 1.00 0.00 N ATOM 328 CZ ARG A 22 1.604 0.478 9.488 1.00 0.00 C ATOM 329 NH1 ARG A 22 2.431 -0.438 9.034 1.00 0.00 N ATOM 330 NH2 ARG A 22 0.411 0.134 9.900 1.00 0.00 N ATOM 0 H ARG A 22 2.409 2.460 4.439 1.00 0.00 H new ATOM 0 HA ARG A 22 0.735 1.415 6.748 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.475 3.934 6.532 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.547 3.440 7.934 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.212 1.203 7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.229 2.630 7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.080 1.478 9.459 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.571 3.154 9.512 1.00 0.00 H new ATOM 0 HE ARG A 22 1.283 2.448 9.825 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.356 -0.169 8.698 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.148 -1.418 9.018 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.237 0.846 10.238 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.129 -0.846 9.883 1.00 0.00 H new ATOM 344 N CYS A 23 -0.559 2.576 4.551 1.00 0.00 N ATOM 345 CA CYS A 23 -1.635 3.357 3.870 1.00 0.00 C ATOM 346 C CYS A 23 -2.643 2.396 3.223 1.00 0.00 C ATOM 347 O CYS A 23 -2.818 2.381 2.020 1.00 0.00 O ATOM 348 CB CYS A 23 -0.879 4.182 2.810 1.00 0.00 C ATOM 349 SG CYS A 23 -2.045 5.008 1.693 1.00 0.00 S ATOM 0 H CYS A 23 -0.389 1.649 4.160 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.209 3.992 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.249 4.924 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.218 3.531 2.238 1.00 0.00 H new ATOM 354 N CYS A 24 -3.299 1.587 4.014 1.00 0.00 N ATOM 355 CA CYS A 24 -4.294 0.617 3.453 1.00 0.00 C ATOM 356 C CYS A 24 -4.914 -0.226 4.573 1.00 0.00 C ATOM 357 O CYS A 24 -5.082 -1.423 4.435 1.00 0.00 O ATOM 358 CB CYS A 24 -3.496 -0.276 2.499 1.00 0.00 C ATOM 359 SG CYS A 24 -4.032 0.028 0.799 1.00 0.00 S ATOM 0 H CYS A 24 -3.190 1.554 5.028 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.114 1.127 2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.430 -0.071 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.644 -1.325 2.756 1.00 0.00 H new HETATM 364 N NH2 A 25 -5.261 0.346 5.691 1.00 0.00 N TER 367 NH2 A 25