USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -156:sc= 0 (180deg=-0.413) USER MOD Set 2.1: A 15 CYS SG : rot 110:sc= -0.373 USER MOD Set 2.2: A 17 THR OG1 : rot 94:sc= 0.249 USER MOD Set 2.3: A 18 CYS SG : rot -45:sc= -1.42 USER MOD Set 2.4: A 31 HIS : no HE2:sc= -2.34 K(o=-3.7,f=-10!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= 0.146 K(o=-3.7,f=-8.4!) USER MOD Single : A 11 LYS NZ :NH3+ -101:sc=-0.00179 (180deg=-0.431) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0388) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 SER OG : rot -17:sc= 0.276 USER MOD Single : A 29 ASN : amide:sc= -0.451 K(o=-0.45,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.736 -7.360 -1.830 1.00 0.00 N ATOM 106 CA LYS A 11 -8.304 -6.121 -2.347 1.00 0.00 C ATOM 107 C LYS A 11 -7.786 -5.829 -3.752 1.00 0.00 C ATOM 108 O LYS A 11 -6.687 -6.233 -4.130 1.00 0.00 O ATOM 109 CB LYS A 11 -7.968 -4.954 -1.416 1.00 0.00 C ATOM 110 CG LYS A 11 -8.421 -5.170 0.018 1.00 0.00 C ATOM 111 CD LYS A 11 -9.904 -5.495 0.092 1.00 0.00 C ATOM 112 CE LYS A 11 -10.719 -4.587 -0.816 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.075 -4.320 -0.260 1.00 0.00 N ATOM 0 HA LYS A 11 -9.386 -6.240 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.890 -4.790 -1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.432 -4.047 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.847 -5.983 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.214 -4.275 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.064 -6.535 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.250 -5.389 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.191 -3.644 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.814 -5.047 -1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.773 -4.922 -0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.081 -4.532 0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.320 -3.320 -0.407 1.00 0.00 H new ATOM 127 N PRO A 12 -8.595 -5.109 -4.544 1.00 0.00 N ATOM 128 CA PRO A 12 -8.238 -4.746 -5.918 1.00 0.00 C ATOM 129 C PRO A 12 -7.110 -3.721 -5.973 1.00 0.00 C ATOM 130 O PRO A 12 -6.407 -3.609 -6.977 1.00 0.00 O ATOM 131 CB PRO A 12 -9.532 -4.147 -6.475 1.00 0.00 C ATOM 132 CG PRO A 12 -10.265 -3.650 -5.276 1.00 0.00 C ATOM 133 CD PRO A 12 -9.920 -4.595 -4.159 1.00 0.00 C ATOM 0 HA PRO A 12 -7.871 -5.603 -6.483 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.325 -3.338 -7.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.115 -4.894 -7.014 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.967 -2.631 -5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.340 -3.633 -5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.889 -4.085 -3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.652 -5.398 -4.071 1.00 0.00 H new ATOM 141 N PHE A 13 -6.943 -2.974 -4.887 1.00 0.00 N ATOM 142 CA PHE A 13 -5.901 -1.957 -4.811 1.00 0.00 C ATOM 143 C PHE A 13 -4.687 -2.478 -4.047 1.00 0.00 C ATOM 144 O PHE A 13 -4.823 -3.095 -2.991 1.00 0.00 O ATOM 145 CB PHE A 13 -6.439 -0.694 -4.136 1.00 0.00 C ATOM 146 CG PHE A 13 -7.797 -0.283 -4.628 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.945 -0.763 -4.018 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.926 0.584 -5.701 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.195 -0.387 -4.470 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.175 0.964 -6.157 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.311 0.479 -5.540 1.00 0.00 C ATOM 0 H PHE A 13 -7.516 -3.054 -4.047 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.592 -1.713 -5.827 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.486 -0.859 -3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.738 0.124 -4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.861 -1.439 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.041 0.967 -6.187 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.082 -0.770 -3.987 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.262 1.640 -6.995 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.288 0.776 -5.893 1.00 0.00 H new ATOM 161 N ARG A 14 -3.501 -2.225 -4.590 1.00 0.00 N ATOM 162 CA ARG A 14 -2.263 -2.669 -3.961 1.00 0.00 C ATOM 163 C ARG A 14 -1.114 -1.721 -4.292 1.00 0.00 C ATOM 164 O ARG A 14 -0.984 -1.257 -5.425 1.00 0.00 O ATOM 165 CB ARG A 14 -1.914 -4.087 -4.418 1.00 0.00 C ATOM 166 CG ARG A 14 -0.790 -4.726 -3.619 1.00 0.00 C ATOM 167 CD ARG A 14 -0.335 -6.035 -4.245 1.00 0.00 C ATOM 168 NE ARG A 14 0.167 -5.846 -5.603 1.00 0.00 N ATOM 169 CZ ARG A 14 0.978 -6.704 -6.213 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.375 -7.804 -5.588 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.392 -6.462 -7.450 1.00 0.00 N ATOM 0 H ARG A 14 -3.371 -1.715 -5.464 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.413 -2.668 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.803 -4.713 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.631 -4.061 -5.470 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.053 -4.037 -3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.126 -4.907 -2.598 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.446 -6.480 -3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.168 -6.738 -4.261 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.121 -5.010 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.058 -7.993 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.997 -8.461 -6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.088 -5.617 -7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.014 -7.121 -7.918 1.00 0.00 H new ATOM 185 N CYS A 15 -0.284 -1.435 -3.294 1.00 0.00 N ATOM 186 CA CYS A 15 0.853 -0.542 -3.477 1.00 0.00 C ATOM 187 C CYS A 15 2.091 -1.319 -3.916 1.00 0.00 C ATOM 188 O CYS A 15 2.596 -2.168 -3.181 1.00 0.00 O ATOM 189 CB CYS A 15 1.146 0.217 -2.181 1.00 0.00 C ATOM 190 SG CYS A 15 2.548 1.374 -2.298 1.00 0.00 S ATOM 0 H CYS A 15 -0.378 -1.809 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 15 0.599 0.173 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.255 0.772 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.348 -0.503 -1.388 1.00 0.00 H new ATOM 0 HG CYS A 15 2.107 2.596 -2.255 1.00 0.00 H new ATOM 195 N ASP A 16 2.574 -1.022 -5.117 1.00 0.00 N ATOM 196 CA ASP A 16 3.754 -1.691 -5.654 1.00 0.00 C ATOM 197 C ASP A 16 5.032 -1.052 -5.119 1.00 0.00 C ATOM 198 O ASP A 16 6.012 -0.894 -5.847 1.00 0.00 O ATOM 199 CB ASP A 16 3.744 -1.640 -7.182 1.00 0.00 C ATOM 200 CG ASP A 16 4.614 -2.715 -7.803 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.849 -3.745 -7.137 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.060 -2.527 -8.954 1.00 0.00 O ATOM 0 H ASP A 16 2.167 -0.322 -5.738 1.00 0.00 H new ATOM 0 HA ASP A 16 3.729 -2.732 -5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.721 -1.753 -7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.090 -0.661 -7.512 1.00 0.00 H new ATOM 207 N THR A 17 5.014 -0.685 -3.841 1.00 0.00 N ATOM 208 CA THR A 17 6.170 -0.061 -3.209 1.00 0.00 C ATOM 209 C THR A 17 6.493 -0.725 -1.876 1.00 0.00 C ATOM 210 O THR A 17 7.614 -1.183 -1.654 1.00 0.00 O ATOM 211 CB THR A 17 5.939 1.444 -2.977 1.00 0.00 C ATOM 212 OG1 THR A 17 5.300 2.024 -4.120 1.00 0.00 O ATOM 213 CG2 THR A 17 7.255 2.159 -2.709 1.00 0.00 C ATOM 0 H THR A 17 4.212 -0.809 -3.224 1.00 0.00 H new ATOM 0 HA THR A 17 7.011 -0.191 -3.890 1.00 0.00 H new ATOM 0 HB THR A 17 5.296 1.560 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.329 2.030 -3.984 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.066 3.220 -2.548 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.725 1.736 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.918 2.034 -3.565 1.00 0.00 H new ATOM 221 N CYS A 18 5.503 -0.776 -0.991 1.00 0.00 N ATOM 222 CA CYS A 18 5.681 -1.385 0.322 1.00 0.00 C ATOM 223 C CYS A 18 4.814 -2.633 0.465 1.00 0.00 C ATOM 224 O CYS A 18 4.605 -3.133 1.570 1.00 0.00 O ATOM 225 CB CYS A 18 5.336 -0.382 1.424 1.00 0.00 C ATOM 226 SG CYS A 18 3.632 0.256 1.342 1.00 0.00 S ATOM 0 H CYS A 18 4.569 -0.403 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 18 6.727 -1.677 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.489 -0.857 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.030 0.457 1.367 1.00 0.00 H new ATOM 0 HG CYS A 18 3.349 0.581 0.116 1.00 0.00 H new ATOM 231 N ASP A 19 4.312 -3.130 -0.660 1.00 0.00 N ATOM 232 CA ASP A 19 3.468 -4.319 -0.661 1.00 0.00 C ATOM 233 C ASP A 19 2.254 -4.125 0.241 1.00 0.00 C ATOM 234 O ASP A 19 1.999 -4.928 1.139 1.00 0.00 O ATOM 235 CB ASP A 19 4.270 -5.539 -0.204 1.00 0.00 C ATOM 236 CG ASP A 19 5.152 -6.098 -1.303 1.00 0.00 C ATOM 237 OD1 ASP A 19 5.575 -5.315 -2.179 1.00 0.00 O ATOM 238 OD2 ASP A 19 5.419 -7.318 -1.287 1.00 0.00 O ATOM 0 H ASP A 19 4.475 -2.728 -1.583 1.00 0.00 H new ATOM 0 HA ASP A 19 3.117 -4.485 -1.680 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.889 -5.264 0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.584 -6.314 0.137 1.00 0.00 H new ATOM 243 N LYS A 20 1.508 -3.053 -0.002 1.00 0.00 N ATOM 244 CA LYS A 20 0.320 -2.752 0.787 1.00 0.00 C ATOM 245 C LYS A 20 -0.943 -2.887 -0.057 1.00 0.00 C ATOM 246 O LYS A 20 -0.873 -3.143 -1.259 1.00 0.00 O ATOM 247 CB LYS A 20 0.411 -1.337 1.365 1.00 0.00 C ATOM 248 CG LYS A 20 1.034 -1.284 2.749 1.00 0.00 C ATOM 249 CD LYS A 20 0.716 0.023 3.454 1.00 0.00 C ATOM 250 CE LYS A 20 0.722 -0.143 4.966 1.00 0.00 C ATOM 251 NZ LYS A 20 -0.501 -0.839 5.452 1.00 0.00 N ATOM 0 H LYS A 20 1.706 -2.377 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 20 0.267 -3.470 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.996 -0.714 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.589 -0.907 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.667 -2.119 3.346 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.115 -1.401 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.447 0.779 3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.260 0.384 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.605 -0.708 5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.795 0.837 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.543 -0.784 6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.344 -0.384 5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.472 -1.837 5.159 1.00 0.00 H new ATOM 265 N SER A 21 -2.097 -2.712 0.580 1.00 0.00 N ATOM 266 CA SER A 21 -3.376 -2.817 -0.113 1.00 0.00 C ATOM 267 C SER A 21 -4.454 -2.017 0.612 1.00 0.00 C ATOM 268 O SER A 21 -4.451 -1.920 1.840 1.00 0.00 O ATOM 269 CB SER A 21 -3.801 -4.282 -0.225 1.00 0.00 C ATOM 270 OG SER A 21 -3.673 -4.947 1.020 1.00 0.00 O ATOM 0 H SER A 21 -2.172 -2.497 1.574 1.00 0.00 H new ATOM 0 HA SER A 21 -3.253 -2.404 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.835 -4.339 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.189 -4.785 -0.974 1.00 0.00 H new ATOM 0 HG SER A 21 -3.952 -5.881 0.922 1.00 0.00 H new ATOM 276 N PHE A 22 -5.375 -1.446 -0.156 1.00 0.00 N ATOM 277 CA PHE A 22 -6.460 -0.653 0.412 1.00 0.00 C ATOM 278 C PHE A 22 -7.807 -1.084 -0.161 1.00 0.00 C ATOM 279 O PHE A 22 -7.877 -1.979 -1.004 1.00 0.00 O ATOM 280 CB PHE A 22 -6.229 0.835 0.140 1.00 0.00 C ATOM 281 CG PHE A 22 -4.929 1.350 0.687 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.721 0.906 0.173 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.914 2.279 1.715 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.523 1.377 0.675 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.718 2.755 2.221 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.522 2.304 1.699 1.00 0.00 C ATOM 0 H PHE A 22 -5.392 -1.517 -1.173 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.474 -0.820 1.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.255 1.008 -0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.049 1.407 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.716 0.183 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.847 2.636 2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.589 1.021 0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.720 3.478 3.023 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.587 2.676 2.091 1.00 0.00 H new ATOM 296 N ARG A 23 -8.873 -0.440 0.302 1.00 0.00 N ATOM 297 CA ARG A 23 -10.218 -0.757 -0.163 1.00 0.00 C ATOM 298 C ARG A 23 -10.767 0.362 -1.043 1.00 0.00 C ATOM 299 O ARG A 23 -11.486 0.108 -2.009 1.00 0.00 O ATOM 300 CB ARG A 23 -11.151 -0.989 1.027 1.00 0.00 C ATOM 301 CG ARG A 23 -10.665 -2.068 1.981 1.00 0.00 C ATOM 302 CD ARG A 23 -11.717 -2.401 3.028 1.00 0.00 C ATOM 303 NE ARG A 23 -11.120 -2.902 4.263 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.736 -4.161 4.435 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.885 -5.043 3.457 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.200 -4.541 5.589 1.00 0.00 N ATOM 0 H ARG A 23 -8.832 0.304 0.998 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.164 -1.669 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.264 -0.054 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.139 -1.262 0.656 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.413 -2.967 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.752 -1.735 2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.307 -1.510 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.403 -3.148 2.628 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.991 -2.249 5.036 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.296 -4.755 2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.589 -6.010 3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.083 -3.865 6.344 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.905 -5.509 5.720 1.00 0.00 H new ATOM 320 N GLN A 24 -10.424 1.599 -0.701 1.00 0.00 N ATOM 321 CA GLN A 24 -10.883 2.757 -1.460 1.00 0.00 C ATOM 322 C GLN A 24 -9.800 3.248 -2.414 1.00 0.00 C ATOM 323 O GLN A 24 -8.663 3.489 -2.007 1.00 0.00 O ATOM 324 CB GLN A 24 -11.294 3.884 -0.511 1.00 0.00 C ATOM 325 CG GLN A 24 -12.088 3.407 0.694 1.00 0.00 C ATOM 326 CD GLN A 24 -13.579 3.353 0.426 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.012 3.264 -0.723 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.374 3.408 1.488 1.00 0.00 N ATOM 0 H GLN A 24 -9.830 1.826 0.097 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.748 2.454 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.399 4.400 -0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.889 4.613 -1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.739 2.416 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.898 4.072 1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.972 3.482 2.423 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.387 3.377 1.369 1.00 0.00 H new ATOM 337 N ARG A 25 -10.159 3.393 -3.685 1.00 0.00 N ATOM 338 CA ARG A 25 -9.216 3.854 -4.698 1.00 0.00 C ATOM 339 C ARG A 25 -8.556 5.162 -4.271 1.00 0.00 C ATOM 340 O ARG A 25 -7.386 5.403 -4.566 1.00 0.00 O ATOM 341 CB ARG A 25 -9.928 4.043 -6.039 1.00 0.00 C ATOM 342 CG ARG A 25 -8.979 4.273 -7.204 1.00 0.00 C ATOM 343 CD ARG A 25 -9.726 4.328 -8.527 1.00 0.00 C ATOM 344 NE ARG A 25 -8.836 4.124 -9.667 1.00 0.00 N ATOM 345 CZ ARG A 25 -9.131 4.500 -10.906 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.286 5.096 -11.165 1.00 0.00 N ATOM 347 NH2 ARG A 25 -8.268 4.280 -11.891 1.00 0.00 N ATOM 0 H ARG A 25 -11.096 3.198 -4.038 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.441 3.096 -4.810 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.537 3.163 -6.245 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.609 4.891 -5.963 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.435 5.205 -7.053 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.239 3.473 -7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.506 3.566 -8.535 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.223 5.294 -8.623 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.939 3.668 -9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.952 5.267 -10.411 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.509 5.383 -12.118 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.378 3.822 -11.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.495 4.569 -12.842 1.00 0.00 H new ATOM 361 N SER A 26 -9.315 6.002 -3.575 1.00 0.00 N ATOM 362 CA SER A 26 -8.806 7.287 -3.112 1.00 0.00 C ATOM 363 C SER A 26 -7.876 7.104 -1.916 1.00 0.00 C ATOM 364 O SER A 26 -7.125 8.009 -1.555 1.00 0.00 O ATOM 365 CB SER A 26 -9.964 8.213 -2.734 1.00 0.00 C ATOM 366 OG SER A 26 -9.487 9.469 -2.282 1.00 0.00 O ATOM 0 H SER A 26 -10.285 5.816 -3.319 1.00 0.00 H new ATOM 0 HA SER A 26 -8.239 7.739 -3.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.615 8.357 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.566 7.747 -1.954 1.00 0.00 H new ATOM 0 HG SER A 26 -8.538 9.394 -2.048 1.00 0.00 H new ATOM 372 N ALA A 27 -7.932 5.924 -1.306 1.00 0.00 N ATOM 373 CA ALA A 27 -7.095 5.620 -0.153 1.00 0.00 C ATOM 374 C ALA A 27 -5.705 5.167 -0.588 1.00 0.00 C ATOM 375 O ALA A 27 -4.708 5.472 0.067 1.00 0.00 O ATOM 376 CB ALA A 27 -7.753 4.554 0.711 1.00 0.00 C ATOM 0 H ALA A 27 -8.549 5.163 -1.592 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.985 6.531 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.116 4.337 1.569 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.721 4.914 1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.894 3.646 0.125 1.00 0.00 H new ATOM 382 N LEU A 28 -5.646 4.437 -1.696 1.00 0.00 N ATOM 383 CA LEU A 28 -4.378 3.941 -2.219 1.00 0.00 C ATOM 384 C LEU A 28 -3.702 4.990 -3.096 1.00 0.00 C ATOM 385 O LEU A 28 -2.517 5.278 -2.935 1.00 0.00 O ATOM 386 CB LEU A 28 -4.601 2.657 -3.021 1.00 0.00 C ATOM 387 CG LEU A 28 -3.536 2.325 -4.066 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.445 1.456 -3.459 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.164 1.633 -5.267 1.00 0.00 C ATOM 0 H LEU A 28 -6.462 4.175 -2.250 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.725 3.725 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.668 1.823 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.565 2.730 -3.524 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.084 3.257 -4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.696 1.230 -4.218 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.975 1.987 -2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.882 0.527 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.391 1.404 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.643 0.709 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.908 2.290 -5.717 1.00 0.00 H new ATOM 401 N ASN A 29 -4.466 5.560 -4.022 1.00 0.00 N ATOM 402 CA ASN A 29 -3.941 6.580 -4.924 1.00 0.00 C ATOM 403 C ASN A 29 -3.222 7.677 -4.145 1.00 0.00 C ATOM 404 O ASN A 29 -2.311 8.324 -4.661 1.00 0.00 O ATOM 405 CB ASN A 29 -5.074 7.187 -5.754 1.00 0.00 C ATOM 406 CG ASN A 29 -5.408 6.352 -6.975 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.693 5.407 -7.309 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.500 6.697 -7.648 1.00 0.00 N ATOM 0 H ASN A 29 -5.450 5.334 -4.168 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.224 6.104 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.963 7.287 -5.132 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.791 8.191 -6.070 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.775 6.171 -8.478 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.063 7.488 -7.335 1.00 0.00 H new ATOM 415 N SER A 30 -3.638 7.880 -2.898 1.00 0.00 N ATOM 416 CA SER A 30 -3.036 8.900 -2.048 1.00 0.00 C ATOM 417 C SER A 30 -1.845 8.335 -1.281 1.00 0.00 C ATOM 418 O SER A 30 -0.838 9.016 -1.085 1.00 0.00 O ATOM 419 CB SER A 30 -4.072 9.454 -1.069 1.00 0.00 C ATOM 420 OG SER A 30 -4.837 10.487 -1.665 1.00 0.00 O ATOM 0 H SER A 30 -4.389 7.351 -2.455 1.00 0.00 H new ATOM 0 HA SER A 30 -2.682 9.709 -2.688 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.732 8.651 -0.741 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.569 9.836 -0.181 1.00 0.00 H new ATOM 0 HG SER A 30 -5.493 10.823 -1.019 1.00 0.00 H new ATOM 426 N HIS A 31 -1.967 7.084 -0.849 1.00 0.00 N ATOM 427 CA HIS A 31 -0.901 6.425 -0.103 1.00 0.00 C ATOM 428 C HIS A 31 0.361 6.304 -0.951 1.00 0.00 C ATOM 429 O HIS A 31 1.473 6.492 -0.457 1.00 0.00 O ATOM 430 CB HIS A 31 -1.354 5.039 0.359 1.00 0.00 C ATOM 431 CG HIS A 31 -0.225 4.148 0.776 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.337 4.185 2.035 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.447 3.191 0.094 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.306 3.290 2.109 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.393 2.673 0.944 1.00 0.00 N ATOM 0 H HIS A 31 -2.793 6.506 -1.003 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.673 7.035 0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.045 5.151 1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.906 4.558 -0.449 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.049 4.806 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.272 2.891 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.922 3.096 2.974 1.00 0.00 H new ATOM 443 N ARG A 32 0.181 5.990 -2.229 1.00 0.00 N ATOM 444 CA ARG A 32 1.306 5.842 -3.145 1.00 0.00 C ATOM 445 C ARG A 32 2.093 7.145 -3.254 1.00 0.00 C ATOM 446 O ARG A 32 3.287 7.137 -3.553 1.00 0.00 O ATOM 447 CB ARG A 32 0.812 5.416 -4.529 1.00 0.00 C ATOM 448 CG ARG A 32 0.062 4.094 -4.527 1.00 0.00 C ATOM 449 CD ARG A 32 0.029 3.470 -5.914 1.00 0.00 C ATOM 450 NE ARG A 32 1.314 2.879 -6.279 1.00 0.00 N ATOM 451 CZ ARG A 32 2.252 3.524 -6.964 1.00 0.00 C ATOM 452 NH1 ARG A 32 2.049 4.774 -7.356 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.395 2.918 -7.258 1.00 0.00 N ATOM 0 H ARG A 32 -0.733 5.833 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 32 1.966 5.070 -2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.160 6.193 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.666 5.339 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.538 3.406 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.957 4.253 -4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.745 2.704 -5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.242 4.230 -6.647 1.00 0.00 H new ATOM 0 HE ARG A 32 1.501 1.918 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.171 5.243 -7.132 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.771 5.267 -7.882 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.554 1.956 -6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.115 3.414 -7.784 1.00 0.00 H new ATOM 467 N MET A 33 1.416 8.262 -3.009 1.00 0.00 N ATOM 468 CA MET A 33 2.052 9.572 -3.078 1.00 0.00 C ATOM 469 C MET A 33 3.173 9.687 -2.050 1.00 0.00 C ATOM 470 O MET A 33 4.266 10.162 -2.360 1.00 0.00 O ATOM 471 CB MET A 33 1.020 10.677 -2.850 1.00 0.00 C ATOM 472 CG MET A 33 -0.093 10.692 -3.885 1.00 0.00 C ATOM 473 SD MET A 33 -0.892 12.303 -4.023 1.00 0.00 S ATOM 474 CE MET A 33 -2.425 11.853 -4.833 1.00 0.00 C ATOM 0 H MET A 33 0.427 8.286 -2.761 1.00 0.00 H new ATOM 0 HA MET A 33 2.482 9.687 -4.073 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.582 10.555 -1.859 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.526 11.643 -2.858 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.315 10.409 -4.855 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.839 9.942 -3.622 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.825 12.718 -5.362 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.238 11.048 -5.544 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.146 11.518 -4.087 1.00 0.00 H new ATOM 484 N ILE A 34 2.895 9.250 -0.827 1.00 0.00 N ATOM 485 CA ILE A 34 3.881 9.303 0.246 1.00 0.00 C ATOM 486 C ILE A 34 5.207 8.695 -0.196 1.00 0.00 C ATOM 487 O ILE A 34 6.272 9.084 0.285 1.00 0.00 O ATOM 488 CB ILE A 34 3.384 8.567 1.504 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.709 7.074 1.409 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.889 8.778 1.686 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.864 6.213 2.322 1.00 0.00 C ATOM 0 H ILE A 34 1.995 8.855 -0.554 1.00 0.00 H new ATOM 0 HA ILE A 34 4.030 10.356 0.487 1.00 0.00 H new ATOM 0 HB ILE A 34 3.897 8.978 2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.569 6.745 0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.761 6.923 1.651 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.553 8.251 2.579 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.682 9.843 1.793 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.358 8.391 0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.148 5.168 2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.022 6.516 3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.812 6.334 2.065 1.00 0.00 H new ATOM 503 N HIS A 35 5.136 7.738 -1.116 1.00 0.00 N ATOM 504 CA HIS A 35 6.332 7.077 -1.626 1.00 0.00 C ATOM 505 C HIS A 35 6.981 7.904 -2.731 1.00 0.00 C ATOM 506 O HIS A 35 7.433 7.364 -3.742 1.00 0.00 O ATOM 507 CB HIS A 35 5.986 5.684 -2.151 1.00 0.00 C ATOM 508 CG HIS A 35 5.390 4.783 -1.113 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.957 4.587 0.128 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.268 4.026 -1.137 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.211 3.746 0.822 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.180 3.391 0.077 1.00 0.00 N ATOM 0 H HIS A 35 4.263 7.403 -1.523 1.00 0.00 H new ATOM 0 HA HIS A 35 7.042 6.981 -0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.286 5.781 -2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.889 5.220 -2.548 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.572 3.938 -1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.410 3.407 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.439 2.749 0.358 1.00 0.00 H new