USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 13 CYS SG : rot 165:sc= 0.511 USER MOD Set 1.2: A 16 CYS SG : rot -38:sc= 0.508 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.67! C(o=-3.6!,f=-7.7!) USER MOD Set 1.4: A 33 THR OG1 : rot 79:sc= -0.937 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -0.998 K(o=-3.6,f=-6.4) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot -124:sc= 1.37 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.382 -10.019 -0.148 1.00 0.00 N ATOM 98 CA PHE A 11 -3.022 -8.676 0.290 1.00 0.00 C ATOM 99 C PHE A 11 -1.989 -8.727 1.412 1.00 0.00 C ATOM 100 O PHE A 11 -2.337 -8.713 2.593 1.00 0.00 O ATOM 101 CB PHE A 11 -4.265 -7.919 0.761 1.00 0.00 C ATOM 102 CG PHE A 11 -5.472 -8.152 -0.104 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.553 -7.592 -1.368 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.524 -8.932 0.348 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.662 -7.804 -2.165 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.636 -9.148 -0.444 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.704 -8.584 -1.703 1.00 0.00 C ATOM 0 HA PHE A 11 -2.585 -8.150 -0.559 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.497 -8.218 1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.044 -6.852 0.783 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.740 -6.983 -1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.475 -9.377 1.331 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.714 -7.360 -3.148 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.450 -9.757 -0.079 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.571 -8.753 -2.325 1.00 0.00 H new ATOM 117 N PHE A 12 -0.716 -8.789 1.034 1.00 0.00 N ATOM 118 CA PHE A 12 0.368 -8.844 2.008 1.00 0.00 C ATOM 119 C PHE A 12 1.059 -7.489 2.131 1.00 0.00 C ATOM 120 O PHE A 12 1.477 -6.900 1.134 1.00 0.00 O ATOM 121 CB PHE A 12 1.387 -9.914 1.608 1.00 0.00 C ATOM 122 CG PHE A 12 2.003 -9.680 0.258 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.308 -9.990 -0.899 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.278 -9.148 0.147 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.873 -9.776 -2.142 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.849 -8.932 -1.093 1.00 0.00 C ATOM 127 CZ PHE A 12 3.145 -9.245 -2.239 1.00 0.00 C ATOM 0 H PHE A 12 -0.410 -8.802 0.061 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.060 -9.103 2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.177 -9.950 2.358 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.899 -10.889 1.612 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.313 -10.404 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.832 -8.899 1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.321 -10.024 -3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.844 -8.519 -1.166 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.588 -9.075 -3.209 1.00 0.00 H new ATOM 137 N CYS A 13 1.175 -7.000 3.361 1.00 0.00 N ATOM 138 CA CYS A 13 1.813 -5.715 3.617 1.00 0.00 C ATOM 139 C CYS A 13 3.257 -5.717 3.124 1.00 0.00 C ATOM 140 O CYS A 13 3.967 -6.713 3.256 1.00 0.00 O ATOM 141 CB CYS A 13 1.773 -5.390 5.111 1.00 0.00 C ATOM 142 SG CYS A 13 2.384 -3.726 5.527 1.00 0.00 S ATOM 0 H CYS A 13 0.835 -7.475 4.197 1.00 0.00 H new ATOM 0 HA CYS A 13 1.262 -4.949 3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.747 -5.488 5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.368 -6.129 5.649 1.00 0.00 H new ATOM 0 HG CYS A 13 2.016 -3.418 6.735 1.00 0.00 H new ATOM 147 N ASN A 14 3.684 -4.594 2.555 1.00 0.00 N ATOM 148 CA ASN A 14 5.043 -4.466 2.042 1.00 0.00 C ATOM 149 C ASN A 14 6.018 -4.124 3.164 1.00 0.00 C ATOM 150 O ASN A 14 7.070 -4.748 3.296 1.00 0.00 O ATOM 151 CB ASN A 14 5.101 -3.391 0.955 1.00 0.00 C ATOM 152 CG ASN A 14 4.388 -3.813 -0.315 1.00 0.00 C ATOM 153 OD1 ASN A 14 5.005 -4.337 -1.242 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.080 -3.585 -0.363 1.00 0.00 N ATOM 0 H ASN A 14 3.109 -3.760 2.438 1.00 0.00 H new ATOM 0 HA ASN A 14 5.334 -5.424 1.612 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.652 -2.472 1.332 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.143 -3.166 0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.547 -3.847 -1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.609 -3.148 0.429 1.00 0.00 H new ATOM 161 N GLU A 15 5.660 -3.129 3.969 1.00 0.00 N ATOM 162 CA GLU A 15 6.504 -2.704 5.080 1.00 0.00 C ATOM 163 C GLU A 15 6.866 -3.888 5.972 1.00 0.00 C ATOM 164 O GLU A 15 8.035 -4.102 6.295 1.00 0.00 O ATOM 165 CB GLU A 15 5.796 -1.628 5.905 1.00 0.00 C ATOM 166 CG GLU A 15 5.874 -0.240 5.291 1.00 0.00 C ATOM 167 CD GLU A 15 5.048 0.781 6.049 1.00 0.00 C ATOM 168 OE1 GLU A 15 3.808 0.631 6.084 1.00 0.00 O ATOM 169 OE2 GLU A 15 5.640 1.729 6.606 1.00 0.00 O ATOM 0 H GLU A 15 4.792 -2.602 3.873 1.00 0.00 H new ATOM 0 HA GLU A 15 7.423 -2.288 4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.749 -1.905 6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.234 -1.600 6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.914 0.085 5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.531 -0.284 4.257 1.00 0.00 H new ATOM 176 N CYS A 16 5.855 -4.654 6.367 1.00 0.00 N ATOM 177 CA CYS A 16 6.064 -5.816 7.222 1.00 0.00 C ATOM 178 C CYS A 16 5.414 -7.059 6.621 1.00 0.00 C ATOM 179 O CYS A 16 4.741 -6.984 5.592 1.00 0.00 O ATOM 180 CB CYS A 16 5.497 -5.556 8.619 1.00 0.00 C ATOM 181 SG CYS A 16 3.677 -5.538 8.692 1.00 0.00 S ATOM 0 H CYS A 16 4.882 -4.491 6.108 1.00 0.00 H new ATOM 0 HA CYS A 16 7.137 -5.990 7.299 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.870 -6.322 9.299 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.874 -4.599 8.980 1.00 0.00 H new ATOM 0 HG CYS A 16 3.205 -4.972 7.621 1.00 0.00 H new ATOM 186 N ASP A 17 5.618 -8.200 7.270 1.00 0.00 N ATOM 187 CA ASP A 17 5.051 -9.459 6.800 1.00 0.00 C ATOM 188 C ASP A 17 3.711 -9.736 7.475 1.00 0.00 C ATOM 189 O ASP A 17 3.654 -10.014 8.674 1.00 0.00 O ATOM 190 CB ASP A 17 6.020 -10.611 7.070 1.00 0.00 C ATOM 191 CG ASP A 17 7.323 -10.462 6.309 1.00 0.00 C ATOM 192 OD1 ASP A 17 8.232 -9.772 6.817 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.434 -11.036 5.205 1.00 0.00 O ATOM 0 H ASP A 17 6.172 -8.279 8.123 1.00 0.00 H new ATOM 0 HA ASP A 17 4.887 -9.377 5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.230 -10.662 8.138 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.546 -11.553 6.793 1.00 0.00 H new ATOM 198 N CYS A 18 2.637 -9.658 6.698 1.00 0.00 N ATOM 199 CA CYS A 18 1.296 -9.898 7.221 1.00 0.00 C ATOM 200 C CYS A 18 0.342 -10.306 6.104 1.00 0.00 C ATOM 201 O CYS A 18 0.533 -9.936 4.945 1.00 0.00 O ATOM 202 CB CYS A 18 0.770 -8.648 7.928 1.00 0.00 C ATOM 203 SG CYS A 18 -0.501 -8.983 9.170 1.00 0.00 S ATOM 0 H CYS A 18 2.668 -9.431 5.704 1.00 0.00 H new ATOM 0 HA CYS A 18 1.354 -10.715 7.940 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.605 -8.136 8.407 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.363 -7.966 7.182 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.566 -8.288 8.900 1.00 0.00 H new ATOM 209 N ARG A 19 -0.686 -11.070 6.459 1.00 0.00 N ATOM 210 CA ARG A 19 -1.669 -11.530 5.486 1.00 0.00 C ATOM 211 C ARG A 19 -3.087 -11.240 5.967 1.00 0.00 C ATOM 212 O ARG A 19 -3.396 -11.392 7.149 1.00 0.00 O ATOM 213 CB ARG A 19 -1.502 -13.029 5.230 1.00 0.00 C ATOM 214 CG ARG A 19 -1.675 -13.882 6.476 1.00 0.00 C ATOM 215 CD ARG A 19 -1.039 -15.253 6.306 1.00 0.00 C ATOM 216 NE ARG A 19 0.408 -15.214 6.500 1.00 0.00 N ATOM 217 CZ ARG A 19 1.165 -16.300 6.605 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.616 -17.504 6.536 1.00 0.00 N ATOM 219 NH2 ARG A 19 2.475 -16.182 6.781 1.00 0.00 N ATOM 0 H ARG A 19 -0.860 -11.384 7.414 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.502 -10.989 4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.228 -13.344 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.512 -13.209 4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.226 -13.375 7.330 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.737 -13.997 6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.482 -15.949 7.019 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.261 -15.634 5.309 1.00 0.00 H new ATOM 0 HE ARG A 19 0.862 -14.303 6.558 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.391 -17.599 6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.200 -18.336 6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.901 -15.257 6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.056 -17.016 6.862 1.00 0.00 H new ATOM 233 N PHE A 20 -3.946 -10.822 5.043 1.00 0.00 N ATOM 234 CA PHE A 20 -5.331 -10.508 5.372 1.00 0.00 C ATOM 235 C PHE A 20 -6.287 -11.151 4.371 1.00 0.00 C ATOM 236 O PHE A 20 -5.867 -11.650 3.327 1.00 0.00 O ATOM 237 CB PHE A 20 -5.542 -8.993 5.396 1.00 0.00 C ATOM 238 CG PHE A 20 -4.728 -8.291 6.444 1.00 0.00 C ATOM 239 CD1 PHE A 20 -5.206 -8.158 7.738 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.484 -7.763 6.136 1.00 0.00 C ATOM 241 CE1 PHE A 20 -4.459 -7.511 8.704 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.733 -7.116 7.099 1.00 0.00 C ATOM 243 CZ PHE A 20 -3.220 -6.991 8.385 1.00 0.00 C ATOM 0 H PHE A 20 -3.707 -10.693 4.060 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.543 -10.912 6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.291 -8.584 4.418 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.598 -8.784 5.567 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.173 -8.565 7.994 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.097 -7.858 5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.844 -7.412 9.708 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.766 -6.708 6.846 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.633 -6.488 9.139 1.00 0.00 H new ATOM 253 N SER A 21 -7.575 -11.136 4.699 1.00 0.00 N ATOM 254 CA SER A 21 -8.591 -11.720 3.831 1.00 0.00 C ATOM 255 C SER A 21 -9.045 -10.718 2.774 1.00 0.00 C ATOM 256 O SER A 21 -9.134 -11.045 1.592 1.00 0.00 O ATOM 257 CB SER A 21 -9.791 -12.186 4.658 1.00 0.00 C ATOM 258 OG SER A 21 -9.596 -13.502 5.144 1.00 0.00 O ATOM 0 H SER A 21 -7.940 -10.726 5.559 1.00 0.00 H new ATOM 0 HA SER A 21 -8.151 -12.580 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.946 -11.505 5.495 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.693 -12.151 4.047 1.00 0.00 H new ATOM 0 HG SER A 21 -10.376 -13.775 5.670 1.00 0.00 H new ATOM 264 N GLU A 22 -9.332 -9.496 3.211 1.00 0.00 N ATOM 265 CA GLU A 22 -9.778 -8.446 2.303 1.00 0.00 C ATOM 266 C GLU A 22 -8.808 -7.268 2.314 1.00 0.00 C ATOM 267 O GLU A 22 -8.177 -6.981 3.331 1.00 0.00 O ATOM 268 CB GLU A 22 -11.180 -7.969 2.688 1.00 0.00 C ATOM 269 CG GLU A 22 -11.787 -6.995 1.692 1.00 0.00 C ATOM 270 CD GLU A 22 -12.308 -7.685 0.446 1.00 0.00 C ATOM 271 OE1 GLU A 22 -11.518 -7.868 -0.504 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.504 -8.041 0.420 1.00 0.00 O ATOM 0 H GLU A 22 -9.264 -9.209 4.187 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.807 -8.861 1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.836 -8.835 2.783 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.136 -7.493 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.602 -6.453 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.037 -6.257 1.408 1.00 0.00 H new ATOM 279 N GLU A 23 -8.694 -6.591 1.176 1.00 0.00 N ATOM 280 CA GLU A 23 -7.800 -5.446 1.055 1.00 0.00 C ATOM 281 C GLU A 23 -8.052 -4.438 2.172 1.00 0.00 C ATOM 282 O GLU A 23 -7.119 -3.985 2.836 1.00 0.00 O ATOM 283 CB GLU A 23 -7.981 -4.771 -0.306 1.00 0.00 C ATOM 284 CG GLU A 23 -6.958 -3.684 -0.588 1.00 0.00 C ATOM 285 CD GLU A 23 -7.395 -2.744 -1.694 1.00 0.00 C ATOM 286 OE1 GLU A 23 -7.450 -3.185 -2.861 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.681 -1.566 -1.393 1.00 0.00 O ATOM 0 H GLU A 23 -9.209 -6.816 0.325 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.775 -5.808 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.919 -5.528 -1.088 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.981 -4.339 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.782 -3.111 0.322 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.009 -4.146 -0.862 1.00 0.00 H new ATOM 294 N ALA A 24 -9.319 -4.092 2.374 1.00 0.00 N ATOM 295 CA ALA A 24 -9.694 -3.139 3.412 1.00 0.00 C ATOM 296 C ALA A 24 -8.849 -3.332 4.666 1.00 0.00 C ATOM 297 O ALA A 24 -8.318 -2.371 5.222 1.00 0.00 O ATOM 298 CB ALA A 24 -11.173 -3.275 3.743 1.00 0.00 C ATOM 0 H ALA A 24 -10.103 -4.457 1.833 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.509 -2.134 3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.440 -2.558 4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.765 -3.079 2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.375 -4.286 4.098 1.00 0.00 H new ATOM 304 N SER A 25 -8.728 -4.580 5.107 1.00 0.00 N ATOM 305 CA SER A 25 -7.951 -4.898 6.299 1.00 0.00 C ATOM 306 C SER A 25 -6.527 -4.364 6.177 1.00 0.00 C ATOM 307 O SER A 25 -6.035 -3.667 7.066 1.00 0.00 O ATOM 308 CB SER A 25 -7.923 -6.411 6.526 1.00 0.00 C ATOM 309 OG SER A 25 -9.235 -6.939 6.606 1.00 0.00 O ATOM 0 H SER A 25 -9.158 -5.388 4.656 1.00 0.00 H new ATOM 0 HA SER A 25 -8.428 -4.418 7.153 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.382 -6.894 5.712 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.381 -6.634 7.445 1.00 0.00 H new ATOM 0 HG SER A 25 -9.190 -7.907 6.750 1.00 0.00 H new ATOM 315 N LEU A 26 -5.870 -4.695 5.071 1.00 0.00 N ATOM 316 CA LEU A 26 -4.502 -4.250 4.831 1.00 0.00 C ATOM 317 C LEU A 26 -4.423 -2.727 4.799 1.00 0.00 C ATOM 318 O LEU A 26 -3.729 -2.113 5.610 1.00 0.00 O ATOM 319 CB LEU A 26 -3.981 -4.826 3.514 1.00 0.00 C ATOM 320 CG LEU A 26 -2.495 -4.606 3.226 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.639 -5.437 4.169 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.177 -4.942 1.777 1.00 0.00 C ATOM 0 H LEU A 26 -6.263 -5.270 4.326 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.880 -4.611 5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.177 -5.898 3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.557 -4.391 2.697 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.265 -3.554 3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.585 -5.267 3.949 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.846 -5.147 5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.872 -6.494 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.115 -4.780 1.590 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.424 -5.986 1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.763 -4.302 1.118 1.00 0.00 H new ATOM 334 N LYS A 27 -5.141 -2.122 3.859 1.00 0.00 N ATOM 335 CA LYS A 27 -5.156 -0.670 3.722 1.00 0.00 C ATOM 336 C LYS A 27 -5.044 0.006 5.085 1.00 0.00 C ATOM 337 O LYS A 27 -4.165 0.840 5.304 1.00 0.00 O ATOM 338 CB LYS A 27 -6.438 -0.217 3.020 1.00 0.00 C ATOM 339 CG LYS A 27 -6.264 1.046 2.194 1.00 0.00 C ATOM 340 CD LYS A 27 -7.551 1.853 2.132 1.00 0.00 C ATOM 341 CE LYS A 27 -8.454 1.374 1.005 1.00 0.00 C ATOM 342 NZ LYS A 27 -9.689 2.200 0.896 1.00 0.00 N ATOM 0 H LYS A 27 -5.721 -2.615 3.180 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.296 -0.378 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.791 -1.019 2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.212 -0.048 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.471 1.657 2.624 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.950 0.781 1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.079 1.772 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.314 2.907 1.987 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.908 1.410 0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.727 0.333 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.278 1.842 0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.223 2.146 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.429 3.189 0.708 1.00 0.00 H new ATOM 356 N ARG A 28 -5.939 -0.360 5.997 1.00 0.00 N ATOM 357 CA ARG A 28 -5.940 0.211 7.339 1.00 0.00 C ATOM 358 C ARG A 28 -4.669 -0.170 8.092 1.00 0.00 C ATOM 359 O ARG A 28 -3.957 0.694 8.606 1.00 0.00 O ATOM 360 CB ARG A 28 -7.168 -0.263 8.117 1.00 0.00 C ATOM 361 CG ARG A 28 -7.652 0.733 9.157 1.00 0.00 C ATOM 362 CD ARG A 28 -6.741 0.754 10.375 1.00 0.00 C ATOM 363 NE ARG A 28 -7.073 1.844 11.288 1.00 0.00 N ATOM 364 CZ ARG A 28 -6.655 3.094 11.122 1.00 0.00 C ATOM 365 NH1 ARG A 28 -5.895 3.410 10.083 1.00 0.00 N ATOM 366 NH2 ARG A 28 -6.999 4.031 11.996 1.00 0.00 N ATOM 0 H ARG A 28 -6.673 -1.049 5.831 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.975 1.296 7.245 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.977 -0.464 7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.933 -1.206 8.611 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.695 1.729 8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.666 0.476 9.464 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.819 -0.197 10.902 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.705 0.855 10.051 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.658 1.634 12.097 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.630 2.693 9.408 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.576 4.371 9.958 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.585 3.792 12.796 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.678 4.991 11.868 1.00 0.00 H new ATOM 380 N HIS A 29 -4.390 -1.468 8.155 1.00 0.00 N ATOM 381 CA HIS A 29 -3.205 -1.964 8.846 1.00 0.00 C ATOM 382 C HIS A 29 -1.995 -1.083 8.549 1.00 0.00 C ATOM 383 O HIS A 29 -1.214 -0.759 9.444 1.00 0.00 O ATOM 384 CB HIS A 29 -2.914 -3.407 8.433 1.00 0.00 C ATOM 385 CG HIS A 29 -1.477 -3.798 8.596 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.031 -4.621 9.608 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.384 -3.474 7.866 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.275 -4.787 9.495 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.692 -4.101 8.445 1.00 0.00 N ATOM 0 H HIS A 29 -4.969 -2.196 7.736 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.400 -1.934 9.918 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.534 -4.078 9.027 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.203 -3.544 7.391 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.618 -5.037 10.331 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.362 -2.841 6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.896 -5.382 10.149 1.00 0.00 H new ATOM 397 N THR A 30 -1.845 -0.698 7.285 1.00 0.00 N ATOM 398 CA THR A 30 -0.730 0.143 6.870 1.00 0.00 C ATOM 399 C THR A 30 -0.749 1.482 7.598 1.00 0.00 C ATOM 400 O THR A 30 0.298 2.019 7.959 1.00 0.00 O ATOM 401 CB THR A 30 -0.754 0.397 5.351 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.657 -0.844 4.644 1.00 0.00 O ATOM 403 CG2 THR A 30 0.390 1.312 4.937 1.00 0.00 C ATOM 0 H THR A 30 -2.482 -0.956 6.531 1.00 0.00 H new ATOM 0 HA THR A 30 0.183 -0.394 7.128 1.00 0.00 H new ATOM 0 HB THR A 30 -1.697 0.884 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.675 -0.673 3.679 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.353 1.477 3.860 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.297 2.267 5.454 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.341 0.848 5.200 1.00 0.00 H new ATOM 411 N LEU A 31 -1.947 2.016 7.812 1.00 0.00 N ATOM 412 CA LEU A 31 -2.103 3.293 8.500 1.00 0.00 C ATOM 413 C LEU A 31 -1.945 3.123 10.007 1.00 0.00 C ATOM 414 O LEU A 31 -1.280 3.923 10.665 1.00 0.00 O ATOM 415 CB LEU A 31 -3.471 3.900 8.184 1.00 0.00 C ATOM 416 CG LEU A 31 -3.548 4.761 6.922 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.422 3.896 5.678 1.00 0.00 C ATOM 418 CD2 LEU A 31 -4.848 5.552 6.895 1.00 0.00 C ATOM 0 H LEU A 31 -2.824 1.585 7.519 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.322 3.966 8.146 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.193 3.089 8.091 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.782 4.508 9.034 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.717 5.466 6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.479 4.525 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.465 3.375 5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.232 3.167 5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.886 6.159 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.693 4.864 6.906 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.897 6.201 7.769 1.00 0.00 H new ATOM 430 N GLN A 32 -2.559 2.075 10.547 1.00 0.00 N ATOM 431 CA GLN A 32 -2.484 1.800 11.977 1.00 0.00 C ATOM 432 C GLN A 32 -1.121 1.226 12.351 1.00 0.00 C ATOM 433 O GLN A 32 -0.366 1.835 13.109 1.00 0.00 O ATOM 434 CB GLN A 32 -3.591 0.827 12.389 1.00 0.00 C ATOM 435 CG GLN A 32 -3.675 0.601 13.890 1.00 0.00 C ATOM 436 CD GLN A 32 -4.559 -0.575 14.254 1.00 0.00 C ATOM 437 OE1 GLN A 32 -5.784 -0.497 14.164 1.00 0.00 O ATOM 438 NE2 GLN A 32 -3.940 -1.674 14.669 1.00 0.00 N ATOM 0 H GLN A 32 -3.113 1.403 10.016 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.620 2.741 12.510 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.548 1.207 12.033 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.425 -0.130 11.895 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.673 0.433 14.285 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.060 1.502 14.368 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.922 -1.694 14.728 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.483 -2.498 14.928 1.00 0.00 H new ATOM 447 N THR A 33 -0.812 0.049 11.814 1.00 0.00 N ATOM 448 CA THR A 33 0.458 -0.607 12.092 1.00 0.00 C ATOM 449 C THR A 33 1.632 0.325 11.815 1.00 0.00 C ATOM 450 O THR A 33 2.540 0.458 12.635 1.00 0.00 O ATOM 451 CB THR A 33 0.625 -1.888 11.252 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.517 -2.735 11.418 1.00 0.00 O ATOM 453 CG2 THR A 33 1.884 -2.640 11.655 1.00 0.00 C ATOM 0 H THR A 33 -1.425 -0.469 11.184 1.00 0.00 H new ATOM 0 HA THR A 33 0.451 -0.873 13.149 1.00 0.00 H new ATOM 0 HB THR A 33 0.714 -1.600 10.205 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.254 -2.403 10.863 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.980 -3.540 11.048 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.754 -2.003 11.499 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.821 -2.917 12.707 1.00 0.00 H new ATOM 461 N HIS A 34 1.607 0.971 10.653 1.00 0.00 N ATOM 462 CA HIS A 34 2.669 1.893 10.268 1.00 0.00 C ATOM 463 C HIS A 34 2.131 3.315 10.130 1.00 0.00 C ATOM 464 O HIS A 34 1.859 3.781 9.024 1.00 0.00 O ATOM 465 CB HIS A 34 3.308 1.448 8.952 1.00 0.00 C ATOM 466 CG HIS A 34 3.623 -0.016 8.905 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.647 -0.589 9.628 1.00 0.00 N ATOM 468 CD2 HIS A 34 3.040 -1.025 8.216 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.682 -1.887 9.385 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.716 -2.177 8.531 1.00 0.00 N ATOM 0 H HIS A 34 0.863 0.873 9.962 1.00 0.00 H new ATOM 0 HA HIS A 34 3.426 1.884 11.052 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.636 1.693 8.130 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.226 2.014 8.793 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.199 -0.939 7.544 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.381 -2.591 9.812 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.507 -3.106 8.165 1.00 0.00 H new