USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= -0.0102 (180deg=-0.0102) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0382) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -143:sc= 1.1 (180deg=0.302) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -165:sc= -0.0336 (180deg=-0.354) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= -0.0103 (180deg=-0.133) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.944 -9.341 0.995 1.00 0.00 N ATOM 16 CA CYS A 2 7.450 -7.999 0.954 1.00 0.00 C ATOM 17 C CYS A 2 7.399 -7.506 -0.455 1.00 0.00 C ATOM 18 O CYS A 2 8.094 -8.022 -1.353 1.00 0.00 O ATOM 19 CB CYS A 2 8.303 -7.074 1.777 1.00 0.00 C ATOM 20 SG CYS A 2 10.082 -7.150 1.407 1.00 0.00 S ATOM 0 HA CYS A 2 6.444 -8.007 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.957 -6.051 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.155 -7.307 2.831 1.00 0.00 H new ATOM 25 N ARG A 3 6.600 -6.534 -0.651 1.00 0.00 N ATOM 26 CA ARG A 3 6.406 -5.953 -1.939 1.00 0.00 C ATOM 27 C ARG A 3 7.342 -4.801 -2.126 1.00 0.00 C ATOM 28 O ARG A 3 7.614 -4.038 -1.180 1.00 0.00 O ATOM 29 CB ARG A 3 4.964 -5.530 -2.087 1.00 0.00 C ATOM 30 CG ARG A 3 4.033 -6.707 -1.954 1.00 0.00 C ATOM 31 CD ARG A 3 2.609 -6.291 -1.848 1.00 0.00 C ATOM 32 NE ARG A 3 1.759 -7.429 -1.529 1.00 0.00 N ATOM 33 CZ ARG A 3 0.519 -7.354 -1.037 1.00 0.00 C ATOM 34 NH1 ARG A 3 -0.108 -6.185 -0.982 1.00 0.00 N ATOM 35 NH2 ARG A 3 -0.102 -8.449 -0.638 1.00 0.00 N ATOM 0 H ARG A 3 6.045 -6.102 0.088 1.00 0.00 H new ATOM 0 HA ARG A 3 6.626 -6.686 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.722 -4.784 -1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.819 -5.057 -3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.154 -7.363 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.307 -7.286 -1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.505 -5.527 -1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.286 -5.842 -2.787 1.00 0.00 H new ATOM 0 HE ARG A 3 2.141 -8.360 -1.695 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.357 -5.341 -1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.055 -6.131 -0.606 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.365 -9.353 -0.705 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.049 -8.390 -0.263 1.00 0.00 H new ATOM 49 N TYR A 4 7.860 -4.695 -3.312 1.00 0.00 N ATOM 50 CA TYR A 4 8.767 -3.689 -3.649 1.00 0.00 C ATOM 51 C TYR A 4 8.028 -2.505 -4.245 1.00 0.00 C ATOM 52 O TYR A 4 6.797 -2.417 -4.136 1.00 0.00 O ATOM 53 CB TYR A 4 9.792 -4.245 -4.607 1.00 0.00 C ATOM 54 CG TYR A 4 10.739 -5.266 -4.004 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.641 -4.909 -3.001 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.766 -6.572 -4.466 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.529 -5.822 -2.488 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.650 -7.494 -3.945 1.00 0.00 C ATOM 59 CZ TYR A 4 12.531 -7.110 -2.959 1.00 0.00 C ATOM 60 OH TYR A 4 13.426 -8.020 -2.450 1.00 0.00 O ATOM 0 H TYR A 4 7.645 -5.333 -4.079 1.00 0.00 H new ATOM 0 HA TYR A 4 9.286 -3.338 -2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.272 -4.705 -5.447 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.379 -3.419 -5.009 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.641 -3.898 -2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 4 10.084 -6.873 -5.247 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.224 -5.527 -1.716 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.651 -8.511 -4.308 1.00 0.00 H new ATOM 0 HH TYR A 4 13.296 -8.887 -2.889 1.00 0.00 H new ATOM 70 N MET A 5 8.759 -1.606 -4.869 1.00 0.00 N ATOM 71 CA MET A 5 8.184 -0.389 -5.409 1.00 0.00 C ATOM 72 C MET A 5 7.178 -0.731 -6.489 1.00 0.00 C ATOM 73 O MET A 5 7.423 -1.600 -7.331 1.00 0.00 O ATOM 74 CB MET A 5 9.266 0.531 -5.976 1.00 0.00 C ATOM 75 CG MET A 5 8.858 1.976 -6.010 1.00 0.00 C ATOM 76 SD MET A 5 10.077 3.045 -6.772 1.00 0.00 S ATOM 77 CE MET A 5 9.394 4.639 -6.345 1.00 0.00 C ATOM 0 H MET A 5 9.764 -1.696 -5.017 1.00 0.00 H new ATOM 0 HA MET A 5 7.682 0.139 -4.598 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.170 0.430 -5.376 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.516 0.207 -6.986 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.917 2.067 -6.552 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.673 2.317 -4.991 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.032 5.427 -6.744 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.394 4.732 -6.769 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.338 4.732 -5.260 1.00 0.00 H new ATOM 87 N PHE A 6 6.040 -0.058 -6.415 1.00 0.00 N ATOM 88 CA PHE A 6 4.899 -0.224 -7.309 1.00 0.00 C ATOM 89 C PHE A 6 4.101 -1.483 -6.980 1.00 0.00 C ATOM 90 O PHE A 6 3.131 -1.822 -7.668 1.00 0.00 O ATOM 91 CB PHE A 6 5.275 -0.119 -8.800 1.00 0.00 C ATOM 92 CG PHE A 6 5.881 1.207 -9.167 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.253 1.369 -9.187 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.078 2.292 -9.469 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.819 2.581 -9.501 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.638 3.515 -9.790 1.00 0.00 C ATOM 97 CZ PHE A 6 7.012 3.659 -9.806 1.00 0.00 C ATOM 0 H PHE A 6 5.877 0.650 -5.699 1.00 0.00 H new ATOM 0 HA PHE A 6 4.237 0.622 -7.126 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.979 -0.914 -9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.383 -0.283 -9.405 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.891 0.530 -8.952 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.004 2.183 -9.454 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.893 2.690 -9.509 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.003 4.356 -10.028 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.454 4.612 -10.056 1.00 0.00 H new ATOM 107 N GLY A 7 4.506 -2.164 -5.913 1.00 0.00 N ATOM 108 CA GLY A 7 3.734 -3.263 -5.395 1.00 0.00 C ATOM 109 C GLY A 7 2.545 -2.706 -4.666 1.00 0.00 C ATOM 110 O GLY A 7 2.634 -1.616 -4.107 1.00 0.00 O ATOM 0 H GLY A 7 5.364 -1.967 -5.398 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.410 -3.915 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.341 -3.869 -4.723 1.00 0.00 H new ATOM 114 N ASP A 8 1.457 -3.424 -4.662 1.00 0.00 N ATOM 115 CA ASP A 8 0.203 -2.927 -4.077 1.00 0.00 C ATOM 116 C ASP A 8 0.266 -3.004 -2.597 1.00 0.00 C ATOM 117 O ASP A 8 0.875 -3.910 -2.055 1.00 0.00 O ATOM 118 CB ASP A 8 -0.950 -3.747 -4.593 1.00 0.00 C ATOM 119 CG ASP A 8 -2.321 -3.306 -4.131 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.822 -3.821 -3.108 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.952 -2.487 -4.826 1.00 0.00 O ATOM 0 H ASP A 8 1.394 -4.363 -5.055 1.00 0.00 H new ATOM 0 HA ASP A 8 0.058 -1.885 -4.364 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.929 -3.726 -5.683 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.800 -4.783 -4.291 1.00 0.00 H new ATOM 126 N CYS A 9 -0.340 -2.098 -1.929 1.00 0.00 N ATOM 127 CA CYS A 9 -0.229 -2.110 -0.509 1.00 0.00 C ATOM 128 C CYS A 9 -1.488 -1.632 0.169 1.00 0.00 C ATOM 129 O CYS A 9 -2.277 -0.859 -0.404 1.00 0.00 O ATOM 130 CB CYS A 9 0.962 -1.266 -0.103 1.00 0.00 C ATOM 131 SG CYS A 9 0.783 0.519 -0.457 1.00 0.00 S ATOM 0 H CYS A 9 -0.909 -1.350 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.081 -3.140 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.136 -1.396 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.848 -1.639 -0.618 1.00 0.00 H new ATOM 136 N GLU A 10 -1.711 -2.145 1.355 1.00 0.00 N ATOM 137 CA GLU A 10 -2.779 -1.708 2.204 1.00 0.00 C ATOM 138 C GLU A 10 -2.136 -0.939 3.330 1.00 0.00 C ATOM 139 O GLU A 10 -2.580 0.152 3.709 1.00 0.00 O ATOM 140 CB GLU A 10 -3.529 -2.900 2.795 1.00 0.00 C ATOM 141 CG GLU A 10 -4.089 -3.864 1.777 1.00 0.00 C ATOM 142 CD GLU A 10 -4.842 -4.991 2.425 1.00 0.00 C ATOM 143 OE1 GLU A 10 -4.226 -6.031 2.738 1.00 0.00 O ATOM 144 OE2 GLU A 10 -6.064 -4.859 2.653 1.00 0.00 O ATOM 0 H GLU A 10 -1.143 -2.890 1.759 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.491 -1.107 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.855 -3.444 3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.348 -2.527 3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.752 -3.329 1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.275 -4.270 1.176 1.00 0.00 H new ATOM 151 N LYS A 11 -1.061 -1.507 3.830 1.00 0.00 N ATOM 152 CA LYS A 11 -0.301 -0.969 4.901 1.00 0.00 C ATOM 153 C LYS A 11 1.157 -0.977 4.525 1.00 0.00 C ATOM 154 O LYS A 11 1.537 -1.589 3.529 1.00 0.00 O ATOM 155 CB LYS A 11 -0.564 -1.772 6.182 1.00 0.00 C ATOM 156 CG LYS A 11 -0.508 -3.285 6.014 1.00 0.00 C ATOM 157 CD LYS A 11 -0.811 -3.989 7.322 1.00 0.00 C ATOM 158 CE LYS A 11 -0.727 -5.495 7.191 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.947 -6.177 8.480 1.00 0.00 N ATOM 0 H LYS A 11 -0.691 -2.390 3.478 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.598 0.062 5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.167 -1.477 6.935 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.546 -1.500 6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.225 -3.597 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.480 -3.579 5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.110 -3.652 8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.809 -3.710 7.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.468 -5.838 6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.252 -5.770 6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.881 -7.206 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.225 -5.871 9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.891 -5.936 8.844 1.00 0.00 H new ATOM 173 N ASP A 12 1.981 -0.328 5.316 1.00 0.00 N ATOM 174 CA ASP A 12 3.430 -0.258 5.035 1.00 0.00 C ATOM 175 C ASP A 12 4.067 -1.596 5.195 1.00 0.00 C ATOM 176 O ASP A 12 5.134 -1.858 4.652 1.00 0.00 O ATOM 177 CB ASP A 12 4.158 0.766 5.910 1.00 0.00 C ATOM 178 CG ASP A 12 3.912 2.186 5.488 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.672 2.693 4.656 1.00 0.00 O ATOM 180 OD2 ASP A 12 2.951 2.822 5.989 1.00 0.00 O ATOM 0 H ASP A 12 1.691 0.164 6.161 1.00 0.00 H new ATOM 0 HA ASP A 12 3.523 0.071 4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.840 0.641 6.945 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.229 0.565 5.879 1.00 0.00 H new ATOM 185 N GLU A 13 3.375 -2.461 5.898 1.00 0.00 N ATOM 186 CA GLU A 13 3.831 -3.803 6.167 1.00 0.00 C ATOM 187 C GLU A 13 3.877 -4.614 4.915 1.00 0.00 C ATOM 188 O GLU A 13 4.617 -5.576 4.833 1.00 0.00 O ATOM 189 CB GLU A 13 2.927 -4.513 7.146 1.00 0.00 C ATOM 190 CG GLU A 13 2.968 -3.992 8.599 1.00 0.00 C ATOM 191 CD GLU A 13 2.399 -2.603 8.793 1.00 0.00 C ATOM 192 OE1 GLU A 13 1.213 -2.481 9.068 1.00 0.00 O ATOM 193 OE2 GLU A 13 3.138 -1.614 8.683 1.00 0.00 O ATOM 0 H GLU A 13 2.465 -2.248 6.306 1.00 0.00 H new ATOM 0 HA GLU A 13 4.830 -3.709 6.593 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.902 -4.441 6.783 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.189 -5.571 7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.418 -4.686 9.234 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.002 -3.997 8.942 1.00 0.00 H new ATOM 200 N ASP A 14 3.078 -4.233 3.934 1.00 0.00 N ATOM 201 CA ASP A 14 3.037 -4.969 2.696 1.00 0.00 C ATOM 202 C ASP A 14 4.313 -4.720 1.912 1.00 0.00 C ATOM 203 O ASP A 14 4.762 -5.558 1.141 1.00 0.00 O ATOM 204 CB ASP A 14 1.826 -4.597 1.829 1.00 0.00 C ATOM 205 CG ASP A 14 0.462 -4.832 2.449 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.199 -3.869 2.818 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.015 -6.002 2.547 1.00 0.00 O ATOM 0 H ASP A 14 2.457 -3.425 3.975 1.00 0.00 H new ATOM 0 HA ASP A 14 2.945 -6.025 2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.905 -3.543 1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.882 -5.164 0.900 1.00 0.00 H new ATOM 212 N CYS A 15 4.904 -3.584 2.151 1.00 0.00 N ATOM 213 CA CYS A 15 6.101 -3.174 1.472 1.00 0.00 C ATOM 214 C CYS A 15 7.315 -3.575 2.285 1.00 0.00 C ATOM 215 O CYS A 15 7.207 -3.859 3.484 1.00 0.00 O ATOM 216 CB CYS A 15 6.099 -1.665 1.326 1.00 0.00 C ATOM 217 SG CYS A 15 4.529 -0.989 0.703 1.00 0.00 S ATOM 0 H CYS A 15 4.563 -2.906 2.833 1.00 0.00 H new ATOM 0 HA CYS A 15 6.137 -3.651 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.318 -1.215 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.903 -1.374 0.650 1.00 0.00 H new ATOM 222 N CYS A 16 8.443 -3.655 1.628 1.00 0.00 N ATOM 223 CA CYS A 16 9.705 -3.908 2.268 1.00 0.00 C ATOM 224 C CYS A 16 10.133 -2.732 3.173 1.00 0.00 C ATOM 225 O CYS A 16 9.499 -1.662 3.181 1.00 0.00 O ATOM 226 CB CYS A 16 10.758 -4.201 1.219 1.00 0.00 C ATOM 227 SG CYS A 16 10.351 -5.601 0.126 1.00 0.00 S ATOM 0 H CYS A 16 8.510 -3.544 0.616 1.00 0.00 H new ATOM 0 HA CYS A 16 9.595 -4.779 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.906 -3.309 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.705 -4.407 1.718 1.00 0.00 H new ATOM 232 N LYS A 17 11.242 -2.923 3.860 1.00 0.00 N ATOM 233 CA LYS A 17 11.724 -2.012 4.912 1.00 0.00 C ATOM 234 C LYS A 17 11.954 -0.610 4.418 1.00 0.00 C ATOM 235 O LYS A 17 11.371 0.355 4.916 1.00 0.00 O ATOM 236 CB LYS A 17 13.034 -2.520 5.486 1.00 0.00 C ATOM 237 CG LYS A 17 12.975 -3.886 6.103 1.00 0.00 C ATOM 238 CD LYS A 17 12.034 -3.938 7.291 1.00 0.00 C ATOM 239 CE LYS A 17 12.091 -5.284 7.998 1.00 0.00 C ATOM 240 NZ LYS A 17 11.730 -6.418 7.127 1.00 0.00 N ATOM 0 H LYS A 17 11.853 -3.726 3.710 1.00 0.00 H new ATOM 0 HA LYS A 17 10.940 -1.988 5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.780 -2.530 4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.380 -1.813 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.651 -4.608 5.353 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.975 -4.183 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.293 -3.147 7.995 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.015 -3.746 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.097 -5.440 8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.418 -5.265 8.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.706 -7.293 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.793 -6.250 6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.436 -6.512 6.369 1.00 0.00 H new ATOM 254 N HIS A 18 12.776 -0.510 3.438 1.00 0.00 N ATOM 255 CA HIS A 18 13.223 0.781 2.895 1.00 0.00 C ATOM 256 C HIS A 18 12.175 1.408 1.965 1.00 0.00 C ATOM 257 O HIS A 18 12.456 2.362 1.241 1.00 0.00 O ATOM 258 CB HIS A 18 14.559 0.607 2.159 1.00 0.00 C ATOM 259 CG HIS A 18 15.618 -0.076 2.985 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.183 -1.284 2.653 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.192 0.291 4.158 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.052 -1.615 3.603 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.101 -0.692 4.546 1.00 0.00 N ATOM 0 H HIS A 18 13.180 -1.317 2.963 1.00 0.00 H new ATOM 0 HA HIS A 18 13.359 1.464 3.734 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.391 0.030 1.250 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.925 1.587 1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.979 1.199 4.703 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.641 -2.520 3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.683 -0.697 5.384 1.00 0.00 H new ATOM 271 N LEU A 19 10.975 0.900 2.028 1.00 0.00 N ATOM 272 CA LEU A 19 9.887 1.359 1.214 1.00 0.00 C ATOM 273 C LEU A 19 8.742 1.779 2.105 1.00 0.00 C ATOM 274 O LEU A 19 8.739 1.504 3.318 1.00 0.00 O ATOM 275 CB LEU A 19 9.419 0.229 0.293 1.00 0.00 C ATOM 276 CG LEU A 19 10.438 -0.310 -0.703 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.940 -1.568 -1.321 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.691 0.687 -1.796 1.00 0.00 C ATOM 0 H LEU A 19 10.723 0.140 2.660 1.00 0.00 H new ATOM 0 HA LEU A 19 10.218 2.205 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.081 -0.599 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.552 0.582 -0.265 1.00 0.00 H new ATOM 0 HG LEU A 19 11.364 -0.501 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.678 -1.942 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.773 -2.314 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.003 -1.371 -1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.422 0.282 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.759 0.894 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.076 1.611 -1.364 1.00 0.00 H new ATOM 290 N GLY A 20 7.785 2.417 1.514 1.00 0.00 N ATOM 291 CA GLY A 20 6.632 2.850 2.216 1.00 0.00 C ATOM 292 C GLY A 20 5.423 2.759 1.350 1.00 0.00 C ATOM 293 O GLY A 20 5.530 2.825 0.125 1.00 0.00 O ATOM 0 H GLY A 20 7.786 2.652 0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.493 2.240 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.769 3.878 2.551 1.00 0.00 H new ATOM 297 N CYS A 21 4.301 2.618 1.960 1.00 0.00 N ATOM 298 CA CYS A 21 3.056 2.474 1.253 1.00 0.00 C ATOM 299 C CYS A 21 2.445 3.838 0.994 1.00 0.00 C ATOM 300 O CYS A 21 2.007 4.517 1.931 1.00 0.00 O ATOM 301 CB CYS A 21 2.091 1.590 2.069 1.00 0.00 C ATOM 302 SG CYS A 21 0.426 1.368 1.347 1.00 0.00 S ATOM 0 H CYS A 21 4.209 2.598 2.976 1.00 0.00 H new ATOM 0 HA CYS A 21 3.241 1.992 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.546 0.608 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.982 2.023 3.063 1.00 0.00 H new ATOM 307 N LYS A 22 2.455 4.268 -0.265 1.00 0.00 N ATOM 308 CA LYS A 22 1.834 5.515 -0.626 1.00 0.00 C ATOM 309 C LYS A 22 0.374 5.348 -0.530 1.00 0.00 C ATOM 310 O LYS A 22 -0.241 4.654 -1.361 1.00 0.00 O ATOM 311 CB LYS A 22 2.152 5.975 -2.041 1.00 0.00 C ATOM 312 CG LYS A 22 3.573 6.384 -2.293 1.00 0.00 C ATOM 313 CD LYS A 22 3.999 7.615 -1.490 1.00 0.00 C ATOM 314 CE LYS A 22 5.346 8.141 -1.980 1.00 0.00 C ATOM 315 NZ LYS A 22 5.871 9.262 -1.168 1.00 0.00 N ATOM 0 H LYS A 22 2.887 3.766 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 22 2.225 6.269 0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.899 5.169 -2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.504 6.817 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.233 5.552 -2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.702 6.589 -3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.243 8.395 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.066 7.360 -0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.070 7.326 -1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.245 8.468 -3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.349 9.946 -1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.085 9.732 -0.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.549 8.897 -0.469 1.00 0.00 H new ATOM 329 N ARG A 23 -0.183 6.038 0.409 1.00 0.00 N ATOM 330 CA ARG A 23 -1.579 5.972 0.739 1.00 0.00 C ATOM 331 C ARG A 23 -2.391 6.691 -0.302 1.00 0.00 C ATOM 332 O ARG A 23 -3.609 6.588 -0.338 1.00 0.00 O ATOM 333 CB ARG A 23 -1.810 6.604 2.117 1.00 0.00 C ATOM 334 CG ARG A 23 -0.900 6.047 3.205 1.00 0.00 C ATOM 335 CD ARG A 23 -1.030 4.552 3.277 1.00 0.00 C ATOM 336 NE ARG A 23 -0.166 3.945 4.312 1.00 0.00 N ATOM 337 CZ ARG A 23 -0.563 3.039 5.232 1.00 0.00 C ATOM 338 NH1 ARG A 23 -1.832 2.672 5.308 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.319 2.505 6.074 1.00 0.00 N ATOM 0 H ARG A 23 0.338 6.691 0.994 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.893 4.928 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.657 7.681 2.044 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.849 6.449 2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.135 6.320 2.998 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.160 6.488 4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.069 4.293 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.780 4.124 2.306 1.00 0.00 H new ATOM 0 HE ARG A 23 0.812 4.235 4.333 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.518 3.074 4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.124 1.987 6.005 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.300 2.779 6.027 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.014 1.821 6.767 1.00 0.00 H new ATOM 353 N LYS A 24 -1.704 7.367 -1.181 1.00 0.00 N ATOM 354 CA LYS A 24 -2.354 8.152 -2.183 1.00 0.00 C ATOM 355 C LYS A 24 -2.601 7.274 -3.378 1.00 0.00 C ATOM 356 O LYS A 24 -3.631 7.350 -4.036 1.00 0.00 O ATOM 357 CB LYS A 24 -1.448 9.323 -2.590 1.00 0.00 C ATOM 358 CG LYS A 24 -2.068 10.275 -3.610 1.00 0.00 C ATOM 359 CD LYS A 24 -1.061 11.303 -4.129 1.00 0.00 C ATOM 360 CE LYS A 24 -0.461 12.150 -3.015 1.00 0.00 C ATOM 361 NZ LYS A 24 0.457 13.182 -3.542 1.00 0.00 N ATOM 0 H LYS A 24 -0.685 7.387 -1.220 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.294 8.548 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.183 9.889 -1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.521 8.923 -3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.462 9.700 -4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.912 10.794 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.261 10.786 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.552 11.955 -4.851 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.262 12.629 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.077 11.506 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.845 13.737 -2.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.235 12.724 -4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.062 13.812 -4.187 1.00 0.00 H new ATOM 375 N MET A 25 -1.656 6.405 -3.614 1.00 0.00 N ATOM 376 CA MET A 25 -1.647 5.624 -4.813 1.00 0.00 C ATOM 377 C MET A 25 -1.880 4.147 -4.558 1.00 0.00 C ATOM 378 O MET A 25 -2.127 3.378 -5.492 1.00 0.00 O ATOM 379 CB MET A 25 -0.342 5.848 -5.529 1.00 0.00 C ATOM 380 CG MET A 25 -0.144 7.269 -6.041 1.00 0.00 C ATOM 381 SD MET A 25 -1.431 7.797 -7.192 1.00 0.00 S ATOM 382 CE MET A 25 -1.181 6.639 -8.543 1.00 0.00 C ATOM 0 H MET A 25 -0.876 6.222 -2.982 1.00 0.00 H new ATOM 0 HA MET A 25 -2.478 5.952 -5.437 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.477 5.600 -4.854 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.280 5.159 -6.371 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.121 7.954 -5.193 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.826 7.339 -6.534 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.707 6.994 -9.429 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.116 6.559 -8.761 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.568 5.660 -8.260 1.00 0.00 H new ATOM 392 N LYS A 26 -1.790 3.766 -3.299 1.00 0.00 N ATOM 393 CA LYS A 26 -1.961 2.392 -2.823 1.00 0.00 C ATOM 394 C LYS A 26 -0.853 1.495 -3.312 1.00 0.00 C ATOM 395 O LYS A 26 -1.059 0.311 -3.592 1.00 0.00 O ATOM 396 CB LYS A 26 -3.356 1.826 -3.138 1.00 0.00 C ATOM 397 CG LYS A 26 -4.479 2.620 -2.495 1.00 0.00 C ATOM 398 CD LYS A 26 -4.222 2.797 -1.010 1.00 0.00 C ATOM 399 CE LYS A 26 -5.347 3.546 -0.318 1.00 0.00 C ATOM 400 NZ LYS A 26 -6.625 2.805 -0.361 1.00 0.00 N ATOM 0 H LYS A 26 -1.589 4.423 -2.545 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.891 2.423 -1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.501 1.812 -4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.408 0.792 -2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.563 3.595 -2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.429 2.107 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.099 1.819 -0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.286 3.337 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.072 3.731 0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.478 4.519 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.316 3.268 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.989 2.797 -1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.470 1.828 -0.041 1.00 0.00 H new ATOM 414 N TYR A 27 0.334 2.038 -3.343 1.00 0.00 N ATOM 415 CA TYR A 27 1.491 1.243 -3.763 1.00 0.00 C ATOM 416 C TYR A 27 2.735 1.624 -3.023 1.00 0.00 C ATOM 417 O TYR A 27 2.835 2.725 -2.473 1.00 0.00 O ATOM 418 CB TYR A 27 1.748 1.183 -5.299 1.00 0.00 C ATOM 419 CG TYR A 27 2.143 2.469 -6.007 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.397 3.046 -5.809 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.289 3.072 -6.907 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.774 4.185 -6.475 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.659 4.215 -7.580 1.00 0.00 C ATOM 424 CZ TYR A 27 2.899 4.768 -7.360 1.00 0.00 C ATOM 425 OH TYR A 27 3.257 5.917 -8.028 1.00 0.00 O ATOM 0 H TYR A 27 0.539 3.005 -3.091 1.00 0.00 H new ATOM 0 HA TYR A 27 1.214 0.225 -3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.533 0.449 -5.478 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.843 0.804 -5.774 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.087 2.586 -5.116 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.315 2.641 -7.087 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.748 4.619 -6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.977 4.676 -8.279 1.00 0.00 H new ATOM 0 HH TYR A 27 2.524 6.196 -8.615 1.00 0.00 H new ATOM 435 N CYS A 28 3.687 0.747 -3.054 1.00 0.00 N ATOM 436 CA CYS A 28 4.904 0.925 -2.346 1.00 0.00 C ATOM 437 C CYS A 28 5.842 1.822 -3.124 1.00 0.00 C ATOM 438 O CYS A 28 6.067 1.626 -4.318 1.00 0.00 O ATOM 439 CB CYS A 28 5.554 -0.429 -2.085 1.00 0.00 C ATOM 440 SG CYS A 28 4.475 -1.617 -1.220 1.00 0.00 S ATOM 0 H CYS A 28 3.635 -0.125 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 28 4.690 1.403 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.863 -0.861 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.458 -0.279 -1.495 1.00 0.00 H new ATOM 445 N ALA A 29 6.333 2.813 -2.471 1.00 0.00 N ATOM 446 CA ALA A 29 7.304 3.706 -3.015 1.00 0.00 C ATOM 447 C ALA A 29 8.470 3.692 -2.064 1.00 0.00 C ATOM 448 O ALA A 29 8.452 2.914 -1.126 1.00 0.00 O ATOM 449 CB ALA A 29 6.723 5.088 -3.142 1.00 0.00 C ATOM 0 H ALA A 29 6.065 3.036 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 29 7.618 3.401 -4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.473 5.761 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.856 5.059 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.419 5.447 -2.159 1.00 0.00 H new ATOM 455 N TRP A 30 9.442 4.559 -2.242 1.00 0.00 N ATOM 456 CA TRP A 30 10.613 4.571 -1.361 1.00 0.00 C ATOM 457 C TRP A 30 10.316 5.182 0.009 1.00 0.00 C ATOM 458 O TRP A 30 11.210 5.323 0.854 1.00 0.00 O ATOM 459 CB TRP A 30 11.825 5.230 -2.020 1.00 0.00 C ATOM 460 CG TRP A 30 12.368 4.440 -3.162 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.264 4.705 -4.481 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.081 3.234 -3.053 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.895 3.714 -5.207 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.398 2.795 -4.337 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.474 2.495 -1.979 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.106 1.624 -4.565 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.174 1.335 -2.182 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.485 0.908 -3.472 1.00 0.00 C ATOM 0 H TRP A 30 9.456 5.264 -2.979 1.00 0.00 H new ATOM 0 HA TRP A 30 10.868 3.526 -1.188 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.545 6.223 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.608 5.366 -1.274 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.763 5.563 -4.905 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.971 3.677 -6.223 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.236 2.820 -0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.346 1.295 -5.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.488 0.745 -1.334 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.038 -0.010 -3.607 1.00 0.00 H new ATOM 479 N ASP A 31 9.068 5.540 0.211 1.00 0.00 N ATOM 480 CA ASP A 31 8.552 6.045 1.429 1.00 0.00 C ATOM 481 C ASP A 31 7.073 6.169 1.249 1.00 0.00 C ATOM 482 O ASP A 31 6.566 6.006 0.138 1.00 0.00 O ATOM 483 CB ASP A 31 9.162 7.389 1.838 1.00 0.00 C ATOM 484 CG ASP A 31 8.856 8.512 0.874 1.00 0.00 C ATOM 485 OD1 ASP A 31 7.729 9.062 0.900 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.736 8.874 0.074 1.00 0.00 O ATOM 0 H ASP A 31 8.360 5.477 -0.521 1.00 0.00 H new ATOM 0 HA ASP A 31 8.809 5.361 2.238 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.793 7.660 2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.243 7.277 1.921 1.00 0.00 H new