USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 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 -138:sc= 0.736 USER MOD Set 1.2: A 16 CYS SG : rot -68:sc= -2.01! USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.42 K(o=-5.6,f=-8.7) USER MOD Set 1.4: A 30 THR OG1 : rot -63:sc= 0.551 USER MOD Set 1.5: A 33 THR OG1 : rot 89:sc= 0.823 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -3.32 K(o=-5.6,f=-7.7) USER MOD Single : A 14 ASN : amide:sc= -0.0699 X(o=-0.07,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0187 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 32 GLN : amide:sc= -0.31 X(o=-0.31,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.081 -11.218 0.328 1.00 0.00 N ATOM 98 CA PHE A 11 -2.665 -9.834 0.521 1.00 0.00 C ATOM 99 C PHE A 11 -1.568 -9.738 1.577 1.00 0.00 C ATOM 100 O PHE A 11 -1.708 -10.259 2.683 1.00 0.00 O ATOM 101 CB PHE A 11 -3.861 -8.972 0.932 1.00 0.00 C ATOM 102 CG PHE A 11 -4.948 -8.923 -0.103 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.835 -9.978 -0.245 1.00 0.00 C ATOM 104 CD2 PHE A 11 -5.084 -7.822 -0.934 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.837 -9.937 -1.196 1.00 0.00 C ATOM 106 CE2 PHE A 11 -6.084 -7.775 -1.886 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.961 -8.834 -2.018 1.00 0.00 C ATOM 0 HA PHE A 11 -2.268 -9.465 -0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.274 -9.359 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.516 -7.958 1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.742 -10.843 0.395 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.401 -6.992 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.522 -10.766 -1.296 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.180 -6.911 -2.527 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.742 -8.800 -2.763 1.00 0.00 H new ATOM 117 N PHE A 12 -0.475 -9.068 1.226 1.00 0.00 N ATOM 118 CA PHE A 12 0.648 -8.905 2.142 1.00 0.00 C ATOM 119 C PHE A 12 1.058 -7.438 2.243 1.00 0.00 C ATOM 120 O PHE A 12 1.031 -6.705 1.255 1.00 0.00 O ATOM 121 CB PHE A 12 1.838 -9.748 1.679 1.00 0.00 C ATOM 122 CG PHE A 12 2.329 -9.389 0.306 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.754 -9.957 -0.820 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.365 -8.485 0.140 1.00 0.00 C ATOM 125 CE1 PHE A 12 2.204 -9.629 -2.085 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.820 -8.153 -1.122 1.00 0.00 C ATOM 127 CZ PHE A 12 3.237 -8.725 -2.236 1.00 0.00 C ATOM 0 H PHE A 12 -0.343 -8.630 0.315 1.00 0.00 H new ATOM 0 HA PHE A 12 0.333 -9.245 3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.655 -9.630 2.391 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.554 -10.800 1.691 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.945 -10.664 -0.708 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.823 -8.034 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.748 -10.079 -2.954 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.630 -7.448 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.589 -8.466 -3.224 1.00 0.00 H new ATOM 137 N CYS A 13 1.437 -7.018 3.446 1.00 0.00 N ATOM 138 CA CYS A 13 1.852 -5.640 3.679 1.00 0.00 C ATOM 139 C CYS A 13 3.061 -5.283 2.819 1.00 0.00 C ATOM 140 O CYS A 13 3.750 -6.162 2.304 1.00 0.00 O ATOM 141 CB CYS A 13 2.184 -5.428 5.157 1.00 0.00 C ATOM 142 SG CYS A 13 1.906 -3.727 5.745 1.00 0.00 S ATOM 0 H CYS A 13 1.465 -7.613 4.274 1.00 0.00 H new ATOM 0 HA CYS A 13 1.025 -4.986 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.581 -6.111 5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.228 -5.693 5.326 1.00 0.00 H new ATOM 0 HG CYS A 13 2.888 -3.369 6.518 1.00 0.00 H new ATOM 147 N ASN A 14 3.311 -3.986 2.669 1.00 0.00 N ATOM 148 CA ASN A 14 4.436 -3.512 1.871 1.00 0.00 C ATOM 149 C ASN A 14 5.741 -3.613 2.656 1.00 0.00 C ATOM 150 O ASN A 14 6.693 -4.257 2.217 1.00 0.00 O ATOM 151 CB ASN A 14 4.203 -2.066 1.431 1.00 0.00 C ATOM 152 CG ASN A 14 3.097 -1.945 0.401 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.358 -1.757 -0.787 1.00 0.00 O ATOM 154 ND2 ASN A 14 1.853 -2.054 0.853 1.00 0.00 N ATOM 0 H ASN A 14 2.750 -3.245 3.089 1.00 0.00 H new ATOM 0 HA ASN A 14 4.514 -4.145 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.952 -1.460 2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.127 -1.662 1.017 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.067 -1.982 0.206 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.683 -2.210 1.847 1.00 0.00 H new ATOM 161 N GLU A 15 5.775 -2.973 3.821 1.00 0.00 N ATOM 162 CA GLU A 15 6.962 -2.991 4.667 1.00 0.00 C ATOM 163 C GLU A 15 7.080 -4.318 5.411 1.00 0.00 C ATOM 164 O GLU A 15 8.148 -4.930 5.446 1.00 0.00 O ATOM 165 CB GLU A 15 6.920 -1.834 5.668 1.00 0.00 C ATOM 166 CG GLU A 15 5.698 -1.855 6.571 1.00 0.00 C ATOM 167 CD GLU A 15 5.702 -0.727 7.584 1.00 0.00 C ATOM 168 OE1 GLU A 15 6.391 -0.860 8.617 1.00 0.00 O ATOM 169 OE2 GLU A 15 5.017 0.289 7.344 1.00 0.00 O ATOM 0 H GLU A 15 4.995 -2.436 4.200 1.00 0.00 H new ATOM 0 HA GLU A 15 7.836 -2.875 4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.818 -1.866 6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.942 -0.891 5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.798 -1.786 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.655 -2.809 7.096 1.00 0.00 H new ATOM 176 N CYS A 16 5.976 -4.756 6.006 1.00 0.00 N ATOM 177 CA CYS A 16 5.953 -6.009 6.751 1.00 0.00 C ATOM 178 C CYS A 16 5.308 -7.120 5.927 1.00 0.00 C ATOM 179 O CYS A 16 4.956 -6.920 4.764 1.00 0.00 O ATOM 180 CB CYS A 16 5.196 -5.830 8.068 1.00 0.00 C ATOM 181 SG CYS A 16 3.400 -6.108 7.936 1.00 0.00 S ATOM 0 H CYS A 16 5.084 -4.261 5.987 1.00 0.00 H new ATOM 0 HA CYS A 16 6.983 -6.293 6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.606 -6.518 8.807 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.370 -4.821 8.441 1.00 0.00 H new ATOM 0 HG CYS A 16 2.866 -5.164 7.219 1.00 0.00 H new ATOM 186 N ASP A 17 5.156 -8.289 6.538 1.00 0.00 N ATOM 187 CA ASP A 17 4.552 -9.432 5.863 1.00 0.00 C ATOM 188 C ASP A 17 3.448 -10.047 6.717 1.00 0.00 C ATOM 189 O ASP A 17 3.687 -10.991 7.473 1.00 0.00 O ATOM 190 CB ASP A 17 5.615 -10.485 5.546 1.00 0.00 C ATOM 191 CG ASP A 17 5.041 -11.691 4.829 1.00 0.00 C ATOM 192 OD1 ASP A 17 4.117 -11.509 4.008 1.00 0.00 O ATOM 193 OD2 ASP A 17 5.515 -12.816 5.089 1.00 0.00 O ATOM 0 H ASP A 17 5.443 -8.471 7.500 1.00 0.00 H new ATOM 0 HA ASP A 17 4.111 -9.080 4.930 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.394 -10.036 4.929 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.089 -10.809 6.473 1.00 0.00 H new ATOM 198 N CYS A 18 2.241 -9.507 6.594 1.00 0.00 N ATOM 199 CA CYS A 18 1.100 -10.002 7.357 1.00 0.00 C ATOM 200 C CYS A 18 0.008 -10.521 6.427 1.00 0.00 C ATOM 201 O CYS A 18 -0.160 -10.024 5.313 1.00 0.00 O ATOM 202 CB CYS A 18 0.541 -8.896 8.253 1.00 0.00 C ATOM 203 SG CYS A 18 -0.643 -9.476 9.490 1.00 0.00 S ATOM 0 H CYS A 18 2.027 -8.726 5.973 1.00 0.00 H new ATOM 0 HA CYS A 18 1.442 -10.827 7.982 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.369 -8.402 8.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.058 -8.146 7.627 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.057 -8.469 10.200 1.00 0.00 H new ATOM 209 N ARG A 19 -0.730 -11.524 6.891 1.00 0.00 N ATOM 210 CA ARG A 19 -1.804 -12.112 6.100 1.00 0.00 C ATOM 211 C ARG A 19 -3.120 -11.379 6.341 1.00 0.00 C ATOM 212 O ARG A 19 -3.450 -11.029 7.474 1.00 0.00 O ATOM 213 CB ARG A 19 -1.963 -13.595 6.441 1.00 0.00 C ATOM 214 CG ARG A 19 -3.191 -14.235 5.814 1.00 0.00 C ATOM 215 CD ARG A 19 -2.878 -14.814 4.443 1.00 0.00 C ATOM 216 NE ARG A 19 -1.865 -15.863 4.510 1.00 0.00 N ATOM 217 CZ ARG A 19 -1.737 -16.821 3.599 1.00 0.00 C ATOM 218 NH1 ARG A 19 -2.555 -16.862 2.556 1.00 0.00 N ATOM 219 NH2 ARG A 19 -0.790 -17.741 3.730 1.00 0.00 N ATOM 0 H ARG A 19 -0.604 -11.946 7.811 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.542 -12.015 5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.074 -14.133 6.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.018 -13.706 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.565 -15.024 6.467 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.984 -13.493 5.724 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.790 -15.218 4.004 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.532 -14.018 3.784 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.220 -15.860 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.285 -16.157 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.455 -17.599 1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.159 -17.713 4.531 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.693 -18.476 3.030 1.00 0.00 H new ATOM 233 N PHE A 20 -3.868 -11.150 5.267 1.00 0.00 N ATOM 234 CA PHE A 20 -5.148 -10.457 5.360 1.00 0.00 C ATOM 235 C PHE A 20 -6.194 -11.123 4.470 1.00 0.00 C ATOM 236 O PHE A 20 -5.864 -11.947 3.617 1.00 0.00 O ATOM 237 CB PHE A 20 -4.987 -8.988 4.965 1.00 0.00 C ATOM 238 CG PHE A 20 -3.946 -8.262 5.768 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.286 -7.620 6.948 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.628 -8.222 5.344 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.331 -6.950 7.689 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.668 -7.554 6.081 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.020 -6.918 7.255 1.00 0.00 C ATOM 0 H PHE A 20 -3.610 -11.434 4.322 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.488 -10.513 6.394 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.725 -8.931 3.909 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.945 -8.481 5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.309 -7.643 7.293 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.347 -8.718 4.427 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.609 -6.452 8.606 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.644 -7.530 5.739 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.272 -6.396 7.833 1.00 0.00 H new ATOM 253 N SER A 21 -7.456 -10.761 4.676 1.00 0.00 N ATOM 254 CA SER A 21 -8.551 -11.326 3.896 1.00 0.00 C ATOM 255 C SER A 21 -8.983 -10.366 2.792 1.00 0.00 C ATOM 256 O SER A 21 -9.231 -10.778 1.660 1.00 0.00 O ATOM 257 CB SER A 21 -9.740 -11.645 4.804 1.00 0.00 C ATOM 258 OG SER A 21 -10.169 -10.492 5.506 1.00 0.00 O ATOM 0 H SER A 21 -7.746 -10.079 5.377 1.00 0.00 H new ATOM 0 HA SER A 21 -8.198 -12.248 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.563 -12.038 4.207 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.461 -12.424 5.514 1.00 0.00 H new ATOM 0 HG SER A 21 -10.931 -10.722 6.078 1.00 0.00 H new ATOM 264 N GLU A 22 -9.070 -9.084 3.132 1.00 0.00 N ATOM 265 CA GLU A 22 -9.472 -8.065 2.169 1.00 0.00 C ATOM 266 C GLU A 22 -8.469 -6.915 2.142 1.00 0.00 C ATOM 267 O GLU A 22 -7.741 -6.691 3.108 1.00 0.00 O ATOM 268 CB GLU A 22 -10.866 -7.532 2.510 1.00 0.00 C ATOM 269 CG GLU A 22 -11.939 -8.608 2.536 1.00 0.00 C ATOM 270 CD GLU A 22 -12.322 -9.083 1.148 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.757 -8.242 0.333 1.00 0.00 O ATOM 272 OE2 GLU A 22 -12.189 -10.294 0.876 1.00 0.00 O ATOM 0 H GLU A 22 -8.868 -8.726 4.066 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.497 -8.525 1.181 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.831 -7.042 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.144 -6.771 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.584 -9.456 3.121 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.824 -8.221 3.041 1.00 0.00 H new ATOM 279 N GLU A 23 -8.438 -6.191 1.028 1.00 0.00 N ATOM 280 CA GLU A 23 -7.524 -5.066 0.874 1.00 0.00 C ATOM 281 C GLU A 23 -7.777 -4.009 1.945 1.00 0.00 C ATOM 282 O GLU A 23 -6.845 -3.371 2.435 1.00 0.00 O ATOM 283 CB GLU A 23 -7.673 -4.444 -0.516 1.00 0.00 C ATOM 284 CG GLU A 23 -9.062 -3.893 -0.790 1.00 0.00 C ATOM 285 CD GLU A 23 -9.346 -3.734 -2.272 1.00 0.00 C ATOM 286 OE1 GLU A 23 -8.401 -3.426 -3.027 1.00 0.00 O ATOM 287 OE2 GLU A 23 -10.513 -3.920 -2.675 1.00 0.00 O ATOM 0 H GLU A 23 -9.035 -6.363 0.219 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.507 -5.440 0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.944 -3.641 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.434 -5.195 -1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.806 -4.558 -0.351 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.169 -2.926 -0.298 1.00 0.00 H new ATOM 294 N ALA A 24 -9.044 -3.829 2.303 1.00 0.00 N ATOM 295 CA ALA A 24 -9.421 -2.851 3.316 1.00 0.00 C ATOM 296 C ALA A 24 -8.629 -3.061 4.602 1.00 0.00 C ATOM 297 O ALA A 24 -8.033 -2.125 5.136 1.00 0.00 O ATOM 298 CB ALA A 24 -10.914 -2.928 3.595 1.00 0.00 C ATOM 0 H ALA A 24 -9.827 -4.348 1.906 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.186 -1.858 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.181 -2.192 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.467 -2.721 2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.166 -3.926 3.953 1.00 0.00 H new ATOM 304 N SER A 25 -8.627 -4.295 5.096 1.00 0.00 N ATOM 305 CA SER A 25 -7.912 -4.627 6.323 1.00 0.00 C ATOM 306 C SER A 25 -6.429 -4.293 6.194 1.00 0.00 C ATOM 307 O SER A 25 -5.833 -3.701 7.096 1.00 0.00 O ATOM 308 CB SER A 25 -8.085 -6.110 6.654 1.00 0.00 C ATOM 309 OG SER A 25 -8.004 -6.333 8.051 1.00 0.00 O ATOM 0 H SER A 25 -9.113 -5.082 4.665 1.00 0.00 H new ATOM 0 HA SER A 25 -8.333 -4.030 7.132 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.048 -6.459 6.282 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.317 -6.692 6.144 1.00 0.00 H new ATOM 0 HG SER A 25 -8.119 -7.288 8.237 1.00 0.00 H new ATOM 315 N LEU A 26 -5.838 -4.675 5.067 1.00 0.00 N ATOM 316 CA LEU A 26 -4.424 -4.417 4.819 1.00 0.00 C ATOM 317 C LEU A 26 -4.141 -2.918 4.792 1.00 0.00 C ATOM 318 O LEU A 26 -3.174 -2.448 5.392 1.00 0.00 O ATOM 319 CB LEU A 26 -3.995 -5.052 3.495 1.00 0.00 C ATOM 320 CG LEU A 26 -2.691 -4.529 2.892 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.495 -5.236 3.511 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.694 -4.707 1.380 1.00 0.00 C ATOM 0 H LEU A 26 -6.316 -5.164 4.311 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.850 -4.862 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.897 -6.127 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.794 -4.903 2.768 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.612 -3.465 3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.576 -4.851 3.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.483 -5.058 4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.567 -6.307 3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.758 -4.329 0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.796 -5.765 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.529 -4.154 0.950 1.00 0.00 H new ATOM 334 N LYS A 27 -4.991 -2.173 4.095 1.00 0.00 N ATOM 335 CA LYS A 27 -4.836 -0.727 3.993 1.00 0.00 C ATOM 336 C LYS A 27 -4.827 -0.081 5.375 1.00 0.00 C ATOM 337 O LYS A 27 -3.906 0.660 5.718 1.00 0.00 O ATOM 338 CB LYS A 27 -5.963 -0.131 3.146 1.00 0.00 C ATOM 339 CG LYS A 27 -5.840 -0.441 1.665 1.00 0.00 C ATOM 340 CD LYS A 27 -7.182 -0.336 0.960 1.00 0.00 C ATOM 341 CE LYS A 27 -7.468 1.091 0.516 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.932 1.366 -0.845 1.00 0.00 N ATOM 0 H LYS A 27 -5.795 -2.547 3.592 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.880 -0.523 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.918 -0.509 3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.976 0.950 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.132 0.249 1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.437 -1.445 1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.192 -0.997 0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.973 -0.676 1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.544 1.265 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.026 1.788 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.147 2.348 -1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.902 1.224 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.372 0.718 -1.529 1.00 0.00 H new ATOM 356 N ARG A 28 -5.858 -0.368 6.163 1.00 0.00 N ATOM 357 CA ARG A 28 -5.968 0.184 7.508 1.00 0.00 C ATOM 358 C ARG A 28 -4.867 -0.361 8.412 1.00 0.00 C ATOM 359 O ARG A 28 -4.488 0.272 9.398 1.00 0.00 O ATOM 360 CB ARG A 28 -7.340 -0.139 8.104 1.00 0.00 C ATOM 361 CG ARG A 28 -7.760 0.810 9.214 1.00 0.00 C ATOM 362 CD ARG A 28 -8.883 0.222 10.054 1.00 0.00 C ATOM 363 NE ARG A 28 -9.396 1.181 11.029 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.187 2.200 10.712 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.554 2.392 9.452 1.00 0.00 N ATOM 366 NH2 ARG A 28 -10.614 3.029 11.656 1.00 0.00 N ATOM 0 H ARG A 28 -6.629 -0.979 5.893 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.855 1.266 7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.087 -0.110 7.311 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.327 -1.157 8.493 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.903 1.028 9.851 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.085 1.756 8.782 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.694 -0.100 9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.521 -0.665 10.574 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.132 1.062 12.007 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.229 1.756 8.724 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.161 3.175 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.335 2.884 12.626 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.221 3.811 11.411 1.00 0.00 H new ATOM 380 N HIS A 29 -4.358 -1.541 8.070 1.00 0.00 N ATOM 381 CA HIS A 29 -3.300 -2.172 8.851 1.00 0.00 C ATOM 382 C HIS A 29 -2.002 -1.378 8.750 1.00 0.00 C ATOM 383 O HIS A 29 -1.228 -1.306 9.705 1.00 0.00 O ATOM 384 CB HIS A 29 -3.072 -3.607 8.375 1.00 0.00 C ATOM 385 CG HIS A 29 -1.701 -4.127 8.676 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.420 -4.921 9.768 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.528 -3.965 8.019 1.00 0.00 C ATOM 388 CE1 HIS A 29 -0.133 -5.222 9.771 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.430 -4.655 8.719 1.00 0.00 N ATOM 0 H HIS A 29 -4.661 -2.079 7.258 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.614 -2.189 9.895 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.810 -4.258 8.844 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.242 -3.656 7.299 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.375 -3.398 7.113 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.372 -5.828 10.508 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.416 -4.720 8.468 1.00 0.00 H new ATOM 397 N THR A 30 -1.768 -0.781 7.585 1.00 0.00 N ATOM 398 CA THR A 30 -0.563 0.006 7.357 1.00 0.00 C ATOM 399 C THR A 30 -0.708 1.411 7.931 1.00 0.00 C ATOM 400 O THR A 30 0.251 1.981 8.453 1.00 0.00 O ATOM 401 CB THR A 30 -0.234 0.109 5.856 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.124 -1.201 5.288 1.00 0.00 O ATOM 403 CG2 THR A 30 1.064 0.872 5.638 1.00 0.00 C ATOM 0 H THR A 30 -2.398 -0.828 6.784 1.00 0.00 H new ATOM 0 HA THR A 30 0.252 -0.510 7.865 1.00 0.00 H new ATOM 0 HB THR A 30 -1.043 0.651 5.365 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.623 -1.677 5.706 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.276 0.932 4.570 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.968 1.878 6.046 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.880 0.353 6.141 1.00 0.00 H new ATOM 411 N LEU A 31 -1.912 1.964 7.833 1.00 0.00 N ATOM 412 CA LEU A 31 -2.183 3.303 8.343 1.00 0.00 C ATOM 413 C LEU A 31 -2.288 3.295 9.865 1.00 0.00 C ATOM 414 O LEU A 31 -1.910 4.260 10.528 1.00 0.00 O ATOM 415 CB LEU A 31 -3.475 3.851 7.734 1.00 0.00 C ATOM 416 CG LEU A 31 -4.773 3.427 8.421 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.956 4.181 9.729 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.963 3.655 7.501 1.00 0.00 C ATOM 0 H LEU A 31 -2.716 1.505 7.405 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.352 3.948 8.058 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.423 4.940 7.740 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.521 3.540 6.690 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.711 2.362 8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.885 3.866 10.204 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.119 3.966 10.393 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.996 5.252 9.529 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.878 3.347 8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.028 4.713 7.245 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.837 3.069 6.591 1.00 0.00 H new ATOM 430 N GLN A 32 -2.803 2.198 10.411 1.00 0.00 N ATOM 431 CA GLN A 32 -2.956 2.064 11.855 1.00 0.00 C ATOM 432 C GLN A 32 -1.667 1.557 12.495 1.00 0.00 C ATOM 433 O GLN A 32 -1.068 2.234 13.331 1.00 0.00 O ATOM 434 CB GLN A 32 -4.108 1.112 12.181 1.00 0.00 C ATOM 435 CG GLN A 32 -4.574 1.193 13.626 1.00 0.00 C ATOM 436 CD GLN A 32 -4.966 2.599 14.035 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.231 3.277 14.754 1.00 0.00 O ATOM 438 NE2 GLN A 32 -6.130 3.047 13.578 1.00 0.00 N ATOM 0 H GLN A 32 -3.121 1.390 9.876 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.180 3.049 12.263 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.949 1.334 11.524 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.796 0.090 11.965 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.425 0.527 13.767 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.779 0.837 14.281 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.708 2.452 12.985 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.446 3.986 13.820 1.00 0.00 H new ATOM 447 N THR A 33 -1.244 0.361 12.096 1.00 0.00 N ATOM 448 CA THR A 33 -0.028 -0.236 12.631 1.00 0.00 C ATOM 449 C THR A 33 1.200 0.588 12.260 1.00 0.00 C ATOM 450 O THR A 33 1.990 0.967 13.124 1.00 0.00 O ATOM 451 CB THR A 33 0.162 -1.677 12.121 1.00 0.00 C ATOM 452 OG1 THR A 33 -1.086 -2.378 12.158 1.00 0.00 O ATOM 453 CG2 THR A 33 1.191 -2.418 12.961 1.00 0.00 C ATOM 0 H THR A 33 -1.726 -0.212 11.404 1.00 0.00 H new ATOM 0 HA THR A 33 -0.136 -0.253 13.715 1.00 0.00 H new ATOM 0 HB THR A 33 0.522 -1.630 11.093 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.563 -2.241 11.313 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.308 -3.433 12.581 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.147 -1.898 12.907 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.856 -2.455 13.998 1.00 0.00 H new ATOM 461 N HIS A 34 1.353 0.863 10.968 1.00 0.00 N ATOM 462 CA HIS A 34 2.485 1.644 10.482 1.00 0.00 C ATOM 463 C HIS A 34 2.076 3.092 10.229 1.00 0.00 C ATOM 464 O HIS A 34 0.893 3.430 10.271 1.00 0.00 O ATOM 465 CB HIS A 34 3.044 1.028 9.199 1.00 0.00 C ATOM 466 CG HIS A 34 3.226 -0.457 9.278 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.007 -1.070 10.235 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.721 -1.452 8.512 1.00 0.00 C ATOM 469 CE1 HIS A 34 3.976 -2.378 10.054 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.202 -2.636 9.015 1.00 0.00 N ATOM 0 H HIS A 34 0.708 0.557 10.240 1.00 0.00 H new ATOM 0 HA HIS A 34 3.260 1.632 11.249 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.373 1.260 8.372 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.004 1.492 8.971 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.063 -1.336 7.664 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.495 -3.112 10.653 1.00 0.00 H new ATOM 0 HE2 HIS A 34 2.995 -3.564 8.646 1.00 0.00 H new