USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 GLN : amide:sc= 0.875 K(o=2.1,f=-7.7!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 163:sc= 1.21 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -162:sc= -0.0476 (180deg=-0.344) USER MOD Single : A 30 SER OG : rot 180:sc= 0.00888 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.973 -9.954 8.658 1.00 0.00 N ATOM 108 CA ALA A 8 3.271 -9.801 9.315 1.00 0.00 C ATOM 109 C ALA A 8 4.270 -9.193 8.356 1.00 0.00 C ATOM 110 O ALA A 8 5.277 -8.634 8.765 1.00 0.00 O ATOM 111 CB ALA A 8 3.791 -11.137 9.841 1.00 0.00 C ATOM 0 HA ALA A 8 3.140 -9.135 10.168 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.757 -10.987 10.323 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.084 -11.543 10.564 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.904 -11.835 9.012 1.00 0.00 H new ATOM 117 N ASP A 9 3.954 -9.280 7.072 1.00 0.00 N ATOM 118 CA ASP A 9 4.813 -8.741 6.016 1.00 0.00 C ATOM 119 C ASP A 9 5.043 -7.267 6.262 1.00 0.00 C ATOM 120 O ASP A 9 6.169 -6.774 6.184 1.00 0.00 O ATOM 121 CB ASP A 9 4.177 -8.944 4.622 1.00 0.00 C ATOM 122 CG ASP A 9 5.084 -8.504 3.487 1.00 0.00 C ATOM 123 OD1 ASP A 9 5.756 -9.370 2.900 1.00 0.00 O ATOM 124 OD2 ASP A 9 5.130 -7.295 3.175 1.00 0.00 O ATOM 0 H ASP A 9 3.101 -9.723 6.729 1.00 0.00 H new ATOM 0 HA ASP A 9 5.763 -9.275 6.036 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.927 -9.997 4.493 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.242 -8.386 4.570 1.00 0.00 H new ATOM 129 N ALA A 10 3.962 -6.570 6.590 1.00 0.00 N ATOM 130 CA ALA A 10 4.020 -5.125 6.861 1.00 0.00 C ATOM 131 C ALA A 10 4.886 -4.812 8.073 1.00 0.00 C ATOM 132 O ALA A 10 5.569 -3.789 8.111 1.00 0.00 O ATOM 133 CB ALA A 10 2.616 -4.546 7.053 1.00 0.00 C ATOM 0 H ALA A 10 3.030 -6.976 6.677 1.00 0.00 H new ATOM 0 HA ALA A 10 4.478 -4.655 5.990 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.687 -3.477 7.252 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.029 -4.709 6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.131 -5.040 7.895 1.00 0.00 H new ATOM 139 N GLU A 11 4.879 -5.702 9.045 1.00 0.00 N ATOM 140 CA GLU A 11 5.644 -5.495 10.267 1.00 0.00 C ATOM 141 C GLU A 11 7.112 -5.779 10.014 1.00 0.00 C ATOM 142 O GLU A 11 7.995 -5.091 10.534 1.00 0.00 O ATOM 143 CB GLU A 11 5.105 -6.370 11.400 1.00 0.00 C ATOM 144 CG GLU A 11 3.639 -6.104 11.737 1.00 0.00 C ATOM 145 CD GLU A 11 3.370 -4.648 12.055 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.341 -4.295 13.250 1.00 0.00 O ATOM 147 OE2 GLU A 11 3.182 -3.849 11.113 1.00 0.00 O ATOM 0 H GLU A 11 4.354 -6.576 9.016 1.00 0.00 H new ATOM 0 HA GLU A 11 5.540 -4.454 10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.221 -7.418 11.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.709 -6.207 12.292 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.016 -6.410 10.897 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.349 -6.718 12.590 1.00 0.00 H new ATOM 154 N LEU A 12 7.364 -6.792 9.202 1.00 0.00 N ATOM 155 CA LEU A 12 8.725 -7.146 8.800 1.00 0.00 C ATOM 156 C LEU A 12 9.355 -5.986 8.042 1.00 0.00 C ATOM 157 O LEU A 12 10.538 -5.683 8.216 1.00 0.00 O ATOM 158 CB LEU A 12 8.739 -8.419 7.928 1.00 0.00 C ATOM 159 CG LEU A 12 8.705 -9.776 8.670 1.00 0.00 C ATOM 160 CD1 LEU A 12 7.832 -9.725 9.914 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.202 -10.856 7.735 1.00 0.00 C ATOM 0 H LEU A 12 6.641 -7.391 8.803 1.00 0.00 H new ATOM 0 HA LEU A 12 9.305 -7.351 9.700 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.882 -8.379 7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.634 -8.395 7.306 1.00 0.00 H new ATOM 0 HG LEU A 12 9.722 -10.003 8.991 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.838 -10.699 10.403 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.220 -8.972 10.600 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.811 -9.467 9.632 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.179 -11.811 8.261 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.197 -10.604 7.396 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.867 -10.931 6.875 1.00 0.00 H new ATOM 173 N GLN A 13 8.547 -5.328 7.211 1.00 0.00 N ATOM 174 CA GLN A 13 9.001 -4.163 6.456 1.00 0.00 C ATOM 175 C GLN A 13 9.481 -3.069 7.395 1.00 0.00 C ATOM 176 O GLN A 13 10.491 -2.415 7.132 1.00 0.00 O ATOM 177 CB GLN A 13 7.888 -3.618 5.558 1.00 0.00 C ATOM 178 CG GLN A 13 7.511 -4.528 4.403 1.00 0.00 C ATOM 179 CD GLN A 13 8.669 -4.787 3.460 1.00 0.00 C ATOM 180 OE1 GLN A 13 9.407 -5.764 3.609 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.843 -3.914 2.492 1.00 0.00 N ATOM 0 H GLN A 13 7.574 -5.583 7.044 1.00 0.00 H new ATOM 0 HA GLN A 13 9.831 -4.483 5.826 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.002 -3.438 6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.201 -2.654 5.158 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.149 -5.478 4.797 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.688 -4.080 3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.210 -3.119 2.403 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.610 -4.032 1.831 1.00 0.00 H new ATOM 190 N ARG A 14 8.760 -2.884 8.502 1.00 0.00 N ATOM 191 CA ARG A 14 9.121 -1.873 9.489 1.00 0.00 C ATOM 192 C ARG A 14 10.508 -2.154 10.036 1.00 0.00 C ATOM 193 O ARG A 14 11.340 -1.260 10.121 1.00 0.00 O ATOM 194 CB ARG A 14 8.114 -1.835 10.644 1.00 0.00 C ATOM 195 CG ARG A 14 6.679 -1.616 10.218 1.00 0.00 C ATOM 196 CD ARG A 14 5.774 -1.436 11.425 1.00 0.00 C ATOM 197 NE ARG A 14 4.363 -1.444 11.057 1.00 0.00 N ATOM 198 CZ ARG A 14 3.652 -0.358 10.748 1.00 0.00 C ATOM 199 NH1 ARG A 14 4.225 0.844 10.729 1.00 0.00 N ATOM 200 NH2 ARG A 14 2.370 -0.477 10.445 1.00 0.00 N ATOM 0 H ARG A 14 7.925 -3.421 8.735 1.00 0.00 H new ATOM 0 HA ARG A 14 9.110 -0.903 8.992 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.177 -2.773 11.195 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.400 -1.041 11.333 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.616 -0.736 9.578 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.338 -2.466 9.627 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.966 -2.233 12.144 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.014 -0.495 11.921 1.00 0.00 H new ATOM 0 HE ARG A 14 3.885 -2.345 11.034 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.216 0.940 10.952 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.673 1.668 10.492 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.928 -1.396 10.448 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.823 0.351 10.208 1.00 0.00 H new ATOM 214 N LEU A 15 10.751 -3.413 10.380 1.00 0.00 N ATOM 215 CA LEU A 15 12.035 -3.832 10.925 1.00 0.00 C ATOM 216 C LEU A 15 13.160 -3.601 9.920 1.00 0.00 C ATOM 217 O LEU A 15 14.175 -2.995 10.245 1.00 0.00 O ATOM 218 CB LEU A 15 11.984 -5.312 11.338 1.00 0.00 C ATOM 219 CG LEU A 15 13.297 -5.912 11.848 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.753 -5.223 13.124 1.00 0.00 C ATOM 221 CD2 LEU A 15 13.141 -7.405 12.071 1.00 0.00 C ATOM 0 H LEU A 15 10.069 -4.166 10.290 1.00 0.00 H new ATOM 0 HA LEU A 15 12.240 -3.227 11.808 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.229 -5.426 12.116 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.649 -5.897 10.481 1.00 0.00 H new ATOM 0 HG LEU A 15 14.063 -5.751 11.090 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.688 -5.669 13.464 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.907 -4.162 12.929 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.992 -5.344 13.895 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.082 -7.819 12.434 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.358 -7.583 12.808 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.871 -7.887 11.131 1.00 0.00 H new ATOM 233 N LYS A 16 12.954 -4.068 8.697 1.00 0.00 N ATOM 234 CA LYS A 16 13.947 -3.936 7.629 1.00 0.00 C ATOM 235 C LYS A 16 14.286 -2.469 7.361 1.00 0.00 C ATOM 236 O LYS A 16 15.459 -2.105 7.195 1.00 0.00 O ATOM 237 CB LYS A 16 13.428 -4.592 6.350 1.00 0.00 C ATOM 238 CG LYS A 16 13.209 -6.093 6.473 1.00 0.00 C ATOM 239 CD LYS A 16 12.316 -6.621 5.359 1.00 0.00 C ATOM 240 CE LYS A 16 12.896 -6.347 3.985 1.00 0.00 C ATOM 241 NZ LYS A 16 11.962 -6.752 2.907 1.00 0.00 N ATOM 0 H LYS A 16 12.100 -4.548 8.413 1.00 0.00 H new ATOM 0 HA LYS A 16 14.858 -4.439 7.953 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.488 -4.119 6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.136 -4.403 5.543 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.171 -6.605 6.443 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.758 -6.318 7.439 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.176 -7.695 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.331 -6.160 5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.123 -5.285 3.891 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.837 -6.885 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.246 -6.301 2.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.987 -7.786 2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.997 -6.453 3.154 1.00 0.00 H new ATOM 255 N ASN A 17 13.264 -1.635 7.346 1.00 0.00 N ATOM 256 CA ASN A 17 13.444 -0.211 7.066 1.00 0.00 C ATOM 257 C ASN A 17 14.073 0.503 8.259 1.00 0.00 C ATOM 258 O ASN A 17 15.081 1.199 8.119 1.00 0.00 O ATOM 259 CB ASN A 17 12.103 0.455 6.702 1.00 0.00 C ATOM 260 CG ASN A 17 12.253 1.927 6.355 1.00 0.00 C ATOM 261 OD1 ASN A 17 12.197 2.792 7.226 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.428 2.219 5.079 1.00 0.00 N ATOM 0 H ASN A 17 12.299 -1.912 7.523 1.00 0.00 H new ATOM 0 HA ASN A 17 14.117 -0.126 6.213 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.659 -0.070 5.856 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.412 0.352 7.539 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.522 3.192 4.787 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.469 1.472 4.386 1.00 0.00 H new ATOM 269 N GLU A 18 13.492 0.295 9.432 1.00 0.00 N ATOM 270 CA GLU A 18 13.948 0.950 10.652 1.00 0.00 C ATOM 271 C GLU A 18 15.394 0.588 10.983 1.00 0.00 C ATOM 272 O GLU A 18 16.185 1.462 11.341 1.00 0.00 O ATOM 273 CB GLU A 18 13.033 0.595 11.821 1.00 0.00 C ATOM 274 CG GLU A 18 13.326 1.363 13.093 1.00 0.00 C ATOM 275 CD GLU A 18 12.421 0.956 14.227 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.369 1.596 14.415 1.00 0.00 O ATOM 277 OE2 GLU A 18 12.750 -0.010 14.933 1.00 0.00 O ATOM 0 H GLU A 18 12.696 -0.328 9.566 1.00 0.00 H new ATOM 0 HA GLU A 18 13.907 2.026 10.481 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.999 0.780 11.528 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.121 -0.472 12.026 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.364 1.200 13.383 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.212 2.431 12.905 1.00 0.00 H new ATOM 284 N ARG A 19 15.751 -0.693 10.848 1.00 0.00 N ATOM 285 CA ARG A 19 17.114 -1.120 11.154 1.00 0.00 C ATOM 286 C ARG A 19 18.117 -0.432 10.230 1.00 0.00 C ATOM 287 O ARG A 19 19.229 -0.124 10.642 1.00 0.00 O ATOM 288 CB ARG A 19 17.271 -2.651 11.092 1.00 0.00 C ATOM 289 CG ARG A 19 17.175 -3.249 9.699 1.00 0.00 C ATOM 290 CD ARG A 19 17.314 -4.761 9.741 1.00 0.00 C ATOM 291 NE ARG A 19 17.208 -5.365 8.409 1.00 0.00 N ATOM 292 CZ ARG A 19 17.043 -6.675 8.191 1.00 0.00 C ATOM 293 NH1 ARG A 19 16.994 -7.522 9.214 1.00 0.00 N ATOM 294 NH2 ARG A 19 16.935 -7.136 6.952 1.00 0.00 N ATOM 0 H ARG A 19 15.127 -1.437 10.535 1.00 0.00 H new ATOM 0 HA ARG A 19 17.324 -0.818 12.180 1.00 0.00 H new ATOM 0 HB2 ARG A 19 18.236 -2.920 11.521 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.505 -3.106 11.720 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.218 -2.981 9.250 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.954 -2.827 9.064 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.276 -5.023 10.181 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.543 -5.177 10.389 1.00 0.00 H new ATOM 0 HE ARG A 19 17.263 -4.748 7.598 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.082 -7.174 10.169 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.868 -8.520 9.044 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.978 -6.492 6.163 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.809 -8.135 6.789 1.00 0.00 H new ATOM 308 N HIS A 20 17.709 -0.168 8.985 1.00 0.00 N ATOM 309 CA HIS A 20 18.585 0.534 8.044 1.00 0.00 C ATOM 310 C HIS A 20 18.714 1.996 8.454 1.00 0.00 C ATOM 311 O HIS A 20 19.768 2.601 8.294 1.00 0.00 O ATOM 312 CB HIS A 20 18.065 0.438 6.594 1.00 0.00 C ATOM 313 CG HIS A 20 19.033 0.977 5.572 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.883 2.199 4.951 1.00 0.00 N ATOM 315 CD2 HIS A 20 20.170 0.442 5.065 1.00 0.00 C ATOM 316 CE1 HIS A 20 19.878 2.393 4.112 1.00 0.00 C ATOM 317 NE2 HIS A 20 20.675 1.343 4.161 1.00 0.00 N ATOM 0 H HIS A 20 16.795 -0.424 8.611 1.00 0.00 H new ATOM 0 HA HIS A 20 19.563 0.053 8.076 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.848 -0.605 6.363 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.125 0.984 6.516 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.599 -0.515 5.324 1.00 0.00 H new ATOM 0 HE1 HIS A 20 20.018 3.264 3.489 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.528 1.221 3.616 1.00 0.00 H new ATOM 325 N GLU A 21 17.636 2.541 9.003 1.00 0.00 N ATOM 326 CA GLU A 21 17.614 3.932 9.458 1.00 0.00 C ATOM 327 C GLU A 21 18.510 4.113 10.677 1.00 0.00 C ATOM 328 O GLU A 21 19.281 5.076 10.766 1.00 0.00 O ATOM 329 CB GLU A 21 16.183 4.381 9.798 1.00 0.00 C ATOM 330 CG GLU A 21 16.110 5.797 10.339 1.00 0.00 C ATOM 331 CD GLU A 21 14.721 6.186 10.778 1.00 0.00 C ATOM 332 OE1 GLU A 21 14.012 6.837 9.991 1.00 0.00 O ATOM 333 OE2 GLU A 21 14.333 5.842 11.922 1.00 0.00 O ATOM 0 H GLU A 21 16.759 2.040 9.146 1.00 0.00 H new ATOM 0 HA GLU A 21 17.990 4.551 8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.565 4.309 8.903 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.760 3.696 10.533 1.00 0.00 H new ATOM 0 HG2 GLU A 21 16.793 5.894 11.183 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.451 6.492 9.572 1.00 0.00 H new ATOM 340 N GLU A 22 18.427 3.170 11.599 1.00 0.00 N ATOM 341 CA GLU A 22 19.210 3.230 12.828 1.00 0.00 C ATOM 342 C GLU A 22 20.679 2.966 12.521 1.00 0.00 C ATOM 343 O GLU A 22 21.574 3.489 13.187 1.00 0.00 O ATOM 344 CB GLU A 22 18.678 2.228 13.867 1.00 0.00 C ATOM 345 CG GLU A 22 17.237 2.500 14.304 1.00 0.00 C ATOM 346 CD GLU A 22 16.733 1.497 15.315 1.00 0.00 C ATOM 347 OE1 GLU A 22 16.679 0.295 14.992 1.00 0.00 O ATOM 348 OE2 GLU A 22 16.371 1.910 16.437 1.00 0.00 O ATOM 0 H GLU A 22 17.825 2.350 11.523 1.00 0.00 H new ATOM 0 HA GLU A 22 19.116 4.229 13.254 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.738 1.222 13.452 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.325 2.250 14.744 1.00 0.00 H new ATOM 0 HG2 GLU A 22 17.174 3.501 14.730 1.00 0.00 H new ATOM 0 HG3 GLU A 22 16.588 2.485 13.429 1.00 0.00 H new ATOM 355 N ALA A 23 20.915 2.191 11.476 1.00 0.00 N ATOM 356 CA ALA A 23 22.269 1.876 11.035 1.00 0.00 C ATOM 357 C ALA A 23 22.811 3.016 10.185 1.00 0.00 C ATOM 358 O ALA A 23 24.013 3.123 9.943 1.00 0.00 O ATOM 359 CB ALA A 23 22.302 0.563 10.258 1.00 0.00 C ATOM 0 H ALA A 23 20.181 1.764 10.911 1.00 0.00 H new ATOM 0 HA ALA A 23 22.902 1.756 11.914 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.324 0.353 9.942 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.946 -0.246 10.896 1.00 0.00 H new ATOM 0 HB3 ALA A 23 21.660 0.643 9.381 1.00 0.00 H new ATOM 365 N GLU A 24 21.905 3.864 9.730 1.00 0.00 N ATOM 366 CA GLU A 24 22.263 5.002 8.898 1.00 0.00 C ATOM 367 C GLU A 24 22.876 6.084 9.774 1.00 0.00 C ATOM 368 O GLU A 24 23.896 6.675 9.426 1.00 0.00 O ATOM 369 CB GLU A 24 21.039 5.532 8.134 1.00 0.00 C ATOM 370 CG GLU A 24 21.352 6.638 7.145 1.00 0.00 C ATOM 371 CD GLU A 24 20.144 7.026 6.327 1.00 0.00 C ATOM 372 OE1 GLU A 24 19.391 7.925 6.755 1.00 0.00 O ATOM 373 OE2 GLU A 24 19.935 6.429 5.255 1.00 0.00 O ATOM 0 H GLU A 24 20.907 3.785 9.925 1.00 0.00 H new ATOM 0 HA GLU A 24 22.995 4.689 8.153 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.572 4.704 7.600 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.308 5.900 8.853 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.721 7.511 7.683 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.151 6.313 6.479 1.00 0.00 H new ATOM 380 N LEU A 25 22.247 6.327 10.923 1.00 0.00 N ATOM 381 CA LEU A 25 22.773 7.274 11.901 1.00 0.00 C ATOM 382 C LEU A 25 24.150 6.812 12.384 1.00 0.00 C ATOM 383 O LEU A 25 25.048 7.621 12.608 1.00 0.00 O ATOM 384 CB LEU A 25 21.806 7.405 13.085 1.00 0.00 C ATOM 385 CG LEU A 25 22.201 8.418 14.164 1.00 0.00 C ATOM 386 CD1 LEU A 25 22.276 9.823 13.583 1.00 0.00 C ATOM 387 CD2 LEU A 25 21.219 8.371 15.324 1.00 0.00 C ATOM 0 H LEU A 25 21.372 5.880 11.198 1.00 0.00 H new ATOM 0 HA LEU A 25 22.876 8.252 11.430 1.00 0.00 H new ATOM 0 HB2 LEU A 25 20.824 7.679 12.699 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.702 6.426 13.554 1.00 0.00 H new ATOM 0 HG LEU A 25 23.189 8.151 14.538 1.00 0.00 H new ATOM 0 HD11 LEU A 25 22.558 10.526 14.367 1.00 0.00 H new ATOM 0 HD12 LEU A 25 23.021 9.848 12.787 1.00 0.00 H new ATOM 0 HD13 LEU A 25 21.303 10.102 13.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 21.515 9.097 16.081 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.218 8.610 14.964 1.00 0.00 H new ATOM 0 HD23 LEU A 25 21.218 7.372 15.760 1.00 0.00 H new ATOM 399 N GLU A 26 24.299 5.499 12.528 1.00 0.00 N ATOM 400 CA GLU A 26 25.580 4.906 12.920 1.00 0.00 C ATOM 401 C GLU A 26 26.667 5.243 11.901 1.00 0.00 C ATOM 402 O GLU A 26 27.819 5.496 12.264 1.00 0.00 O ATOM 403 CB GLU A 26 25.467 3.391 13.099 1.00 0.00 C ATOM 404 CG GLU A 26 24.671 2.985 14.325 1.00 0.00 C ATOM 405 CD GLU A 26 25.152 3.693 15.573 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.534 4.702 15.960 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.162 3.250 16.168 1.00 0.00 O ATOM 0 H GLU A 26 23.550 4.822 12.380 1.00 0.00 H new ATOM 0 HA GLU A 26 25.859 5.336 13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 26 24.999 2.962 12.213 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.468 2.965 13.168 1.00 0.00 H new ATOM 0 HG2 GLU A 26 23.617 3.210 14.164 1.00 0.00 H new ATOM 0 HG3 GLU A 26 24.748 1.907 14.467 1.00 0.00 H new ATOM 414 N ARG A 27 26.282 5.263 10.634 1.00 0.00 N ATOM 415 CA ARG A 27 27.196 5.617 9.549 1.00 0.00 C ATOM 416 C ARG A 27 27.490 7.110 9.566 1.00 0.00 C ATOM 417 O ARG A 27 28.569 7.547 9.171 1.00 0.00 O ATOM 418 CB ARG A 27 26.602 5.233 8.194 1.00 0.00 C ATOM 419 CG ARG A 27 26.504 3.743 7.958 1.00 0.00 C ATOM 420 CD ARG A 27 25.619 3.443 6.764 1.00 0.00 C ATOM 421 NE ARG A 27 25.793 2.082 6.266 1.00 0.00 N ATOM 422 CZ ARG A 27 25.282 0.985 6.829 1.00 0.00 C ATOM 423 NH1 ARG A 27 24.651 1.044 7.996 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.434 -0.175 6.232 1.00 0.00 N ATOM 0 H ARG A 27 25.336 5.037 10.326 1.00 0.00 H new ATOM 0 HA ARG A 27 28.124 5.065 9.700 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.606 5.669 8.110 1.00 0.00 H new ATOM 0 HB3 ARG A 27 27.211 5.675 7.405 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.499 3.331 7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.102 3.255 8.846 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.576 3.594 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.841 4.150 5.965 1.00 0.00 H new ATOM 0 HE ARG A 27 26.350 1.959 5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.551 1.938 8.477 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.267 0.195 8.411 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.938 -0.231 5.347 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.048 -1.020 6.653 1.00 0.00 H new ATOM 438 N LEU A 28 26.516 7.889 10.010 1.00 0.00 N ATOM 439 CA LEU A 28 26.672 9.340 10.094 1.00 0.00 C ATOM 440 C LEU A 28 27.656 9.703 11.197 1.00 0.00 C ATOM 441 O LEU A 28 28.461 10.620 11.043 1.00 0.00 O ATOM 442 CB LEU A 28 25.318 10.036 10.341 1.00 0.00 C ATOM 443 CG LEU A 28 25.362 11.566 10.423 1.00 0.00 C ATOM 444 CD1 LEU A 28 25.789 12.168 9.091 1.00 0.00 C ATOM 445 CD2 LEU A 28 24.011 12.115 10.852 1.00 0.00 C ATOM 0 H LEU A 28 25.607 7.544 10.319 1.00 0.00 H new ATOM 0 HA LEU A 28 27.063 9.690 9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.634 9.753 9.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.898 9.653 11.271 1.00 0.00 H new ATOM 0 HG LEU A 28 26.102 11.847 11.173 1.00 0.00 H new ATOM 0 HD11 LEU A 28 25.813 13.255 9.174 1.00 0.00 H new ATOM 0 HD12 LEU A 28 26.782 11.802 8.828 1.00 0.00 H new ATOM 0 HD13 LEU A 28 25.079 11.879 8.317 1.00 0.00 H new ATOM 0 HD21 LEU A 28 24.060 13.203 10.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 23.252 11.821 10.127 1.00 0.00 H new ATOM 0 HD23 LEU A 28 23.750 11.715 11.832 1.00 0.00 H new ATOM 457 N LYS A 29 27.592 8.969 12.302 1.00 0.00 N ATOM 458 CA LYS A 29 28.480 9.203 13.439 1.00 0.00 C ATOM 459 C LYS A 29 29.939 8.998 13.048 1.00 0.00 C ATOM 460 O LYS A 29 30.768 9.901 13.211 1.00 0.00 O ATOM 461 CB LYS A 29 28.120 8.285 14.614 1.00 0.00 C ATOM 462 CG LYS A 29 26.757 8.567 15.221 1.00 0.00 C ATOM 463 CD LYS A 29 26.471 7.640 16.391 1.00 0.00 C ATOM 464 CE LYS A 29 25.180 8.024 17.101 1.00 0.00 C ATOM 465 NZ LYS A 29 25.259 9.378 17.708 1.00 0.00 N ATOM 0 H LYS A 29 26.932 8.203 12.437 1.00 0.00 H new ATOM 0 HA LYS A 29 28.347 10.239 13.750 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.148 7.249 14.275 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.880 8.388 15.389 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.713 9.603 15.556 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.986 8.445 14.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.400 6.612 16.034 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.301 7.676 17.097 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.353 7.993 16.391 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.962 7.291 17.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.510 9.483 18.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.187 9.502 18.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.135 10.098 16.968 1.00 0.00 H new ATOM 479 N SER A 30 30.254 7.812 12.542 1.00 0.00 N ATOM 480 CA SER A 30 31.606 7.491 12.120 1.00 0.00 C ATOM 481 C SER A 30 32.098 8.456 11.043 1.00 0.00 C ATOM 482 O SER A 30 33.238 8.935 11.097 1.00 0.00 O ATOM 483 CB SER A 30 31.662 6.047 11.624 1.00 0.00 C ATOM 484 OG SER A 30 30.564 5.761 10.771 1.00 0.00 O ATOM 0 H SER A 30 29.584 7.054 12.415 1.00 0.00 H new ATOM 0 HA SER A 30 32.270 7.598 12.978 1.00 0.00 H new ATOM 0 HB2 SER A 30 32.597 5.878 11.089 1.00 0.00 H new ATOM 0 HB3 SER A 30 31.654 5.366 12.475 1.00 0.00 H new ATOM 0 HG SER A 30 30.621 4.832 10.464 1.00 0.00 H new ATOM 490 N GLU A 31 31.229 8.758 10.086 1.00 0.00 N ATOM 491 CA GLU A 31 31.566 9.673 9.010 1.00 0.00 C ATOM 492 C GLU A 31 31.916 11.043 9.555 1.00 0.00 C ATOM 493 O GLU A 31 33.001 11.531 9.337 1.00 0.00 O ATOM 494 CB GLU A 31 30.411 9.802 8.026 1.00 0.00 C ATOM 495 CG GLU A 31 30.713 10.716 6.851 1.00 0.00 C ATOM 496 CD GLU A 31 29.491 11.011 6.027 1.00 0.00 C ATOM 497 OE1 GLU A 31 28.993 12.157 6.077 1.00 0.00 O ATOM 498 OE2 GLU A 31 28.999 10.094 5.334 1.00 0.00 O ATOM 0 H GLU A 31 30.283 8.379 10.036 1.00 0.00 H new ATOM 0 HA GLU A 31 32.433 9.264 8.491 1.00 0.00 H new ATOM 0 HB2 GLU A 31 30.154 8.812 7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 31 29.535 10.180 8.554 1.00 0.00 H new ATOM 0 HG2 GLU A 31 31.134 11.651 7.220 1.00 0.00 H new ATOM 0 HG3 GLU A 31 31.471 10.253 6.219 1.00 0.00 H new