USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 25 ASN :FLIP amide:sc= 0.387 F(o=-0.016,f=0.83) USER MOD Set 1.2: A 29 HIS : no HD1:sc= 0.44 K(o=0.83,f=-0.059) USER MOD Set 2.1: A 23 THR OG1 : rot 131:sc= 0.0684 USER MOD Set 2.2: A 24 GLN : amide:sc= -0.878 K(o=-0.81,f=-5.9!) USER MOD Set 3.1: A 15 CYS SG : rot 22:sc= 1.13 USER MOD Set 3.2: A 18 CYS SG : rot -47:sc= -0.839 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -2.92! K(o=-4.2!,f=-7.1) USER MOD Set 3.4: A 32 GLN :FLIP amide:sc= -1.65! C(o=-5.4!,f=-4.2!) USER MOD Set 3.5: A 35 HIS : no HD1:sc= 0.0429 K(o=-4.2,f=-6.8) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.0632 (180deg=-0.326) USER MOD Single : A 14 GLN : amide:sc= -0.0678 X(o=-0.068,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0869 USER MOD Single : A 27 HIS : no HD1:sc=-0.00519 X(o=-0.0052,f=-0.0031) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.161 -2.973 3.756 1.00 0.00 N ATOM 100 CA LYS A 11 -9.399 -1.545 3.585 1.00 0.00 C ATOM 101 C LYS A 11 -8.877 -1.063 2.236 1.00 0.00 C ATOM 102 O LYS A 11 -7.851 -1.528 1.738 1.00 0.00 O ATOM 103 CB LYS A 11 -8.730 -0.757 4.714 1.00 0.00 C ATOM 104 CG LYS A 11 -9.644 -0.496 5.899 1.00 0.00 C ATOM 105 CD LYS A 11 -9.531 -1.595 6.942 1.00 0.00 C ATOM 106 CE LYS A 11 -10.531 -2.712 6.684 1.00 0.00 C ATOM 107 NZ LYS A 11 -11.933 -2.267 6.919 1.00 0.00 N ATOM 0 HA LYS A 11 -10.475 -1.375 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.852 -1.304 5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.378 0.197 4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.391 0.463 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.676 -0.424 5.555 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.520 -2.002 6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.700 -1.176 7.934 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.428 -3.061 5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.305 -3.559 7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.531 -3.094 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.960 -1.617 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.289 -1.778 6.073 1.00 0.00 H new ATOM 121 N PRO A 12 -9.597 -0.108 1.628 1.00 0.00 N ATOM 122 CA PRO A 12 -9.223 0.458 0.328 1.00 0.00 C ATOM 123 C PRO A 12 -7.968 1.320 0.411 1.00 0.00 C ATOM 124 O PRO A 12 -7.152 1.335 -0.510 1.00 0.00 O ATOM 125 CB PRO A 12 -10.436 1.314 -0.047 1.00 0.00 C ATOM 126 CG PRO A 12 -11.068 1.667 1.255 1.00 0.00 C ATOM 127 CD PRO A 12 -10.830 0.492 2.163 1.00 0.00 C ATOM 0 HA PRO A 12 -8.988 -0.316 -0.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.136 2.206 -0.596 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.127 0.764 -0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.629 2.575 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.135 1.856 1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.708 0.804 3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.663 -0.211 2.137 1.00 0.00 H new ATOM 135 N PHE A 13 -7.820 2.036 1.520 1.00 0.00 N ATOM 136 CA PHE A 13 -6.663 2.902 1.723 1.00 0.00 C ATOM 137 C PHE A 13 -5.453 2.093 2.180 1.00 0.00 C ATOM 138 O PHE A 13 -5.265 1.860 3.374 1.00 0.00 O ATOM 139 CB PHE A 13 -6.985 3.986 2.753 1.00 0.00 C ATOM 140 CG PHE A 13 -8.304 4.665 2.516 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.528 5.386 1.354 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.319 4.584 3.455 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.740 6.012 1.133 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.533 5.207 3.239 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.744 5.924 2.077 1.00 0.00 C ATOM 0 H PHE A 13 -8.486 2.034 2.292 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.423 3.376 0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.988 3.541 3.748 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.193 4.734 2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.746 5.460 0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.160 4.027 4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.902 6.570 0.222 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.317 5.134 3.978 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.691 6.414 1.907 1.00 0.00 H new ATOM 155 N GLN A 14 -4.636 1.668 1.222 1.00 0.00 N ATOM 156 CA GLN A 14 -3.444 0.885 1.526 1.00 0.00 C ATOM 157 C GLN A 14 -2.179 1.665 1.187 1.00 0.00 C ATOM 158 O GLN A 14 -2.118 2.361 0.172 1.00 0.00 O ATOM 159 CB GLN A 14 -3.466 -0.436 0.754 1.00 0.00 C ATOM 160 CG GLN A 14 -4.551 -1.393 1.216 1.00 0.00 C ATOM 161 CD GLN A 14 -4.383 -2.787 0.644 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.259 -3.292 -0.059 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.253 -3.417 0.942 1.00 0.00 N ATOM 0 H GLN A 14 -4.778 1.853 0.229 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.442 0.673 2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.607 -0.225 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.496 -0.923 0.856 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.542 -1.448 2.305 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.525 -1.000 0.924 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.554 -2.961 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.084 -4.357 0.585 1.00 0.00 H new ATOM 172 N CYS A 15 -1.169 1.546 2.043 1.00 0.00 N ATOM 173 CA CYS A 15 0.096 2.241 1.835 1.00 0.00 C ATOM 174 C CYS A 15 0.797 1.731 0.579 1.00 0.00 C ATOM 175 O CYS A 15 0.322 0.803 -0.074 1.00 0.00 O ATOM 176 CB CYS A 15 1.007 2.059 3.051 1.00 0.00 C ATOM 177 SG CYS A 15 2.215 3.402 3.283 1.00 0.00 S ATOM 0 H CYS A 15 -1.202 0.975 2.887 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.118 3.302 1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.389 1.982 3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.544 1.115 2.952 1.00 0.00 H new ATOM 0 HG CYS A 15 1.802 4.469 2.666 1.00 0.00 H new ATOM 182 N GLU A 16 1.929 2.346 0.249 1.00 0.00 N ATOM 183 CA GLU A 16 2.694 1.954 -0.928 1.00 0.00 C ATOM 184 C GLU A 16 4.078 1.446 -0.534 1.00 0.00 C ATOM 185 O GLU A 16 4.701 0.680 -1.267 1.00 0.00 O ATOM 186 CB GLU A 16 2.828 3.135 -1.893 1.00 0.00 C ATOM 187 CG GLU A 16 1.705 3.218 -2.913 1.00 0.00 C ATOM 188 CD GLU A 16 0.511 4.000 -2.403 1.00 0.00 C ATOM 189 OE1 GLU A 16 0.697 5.161 -1.983 1.00 0.00 O ATOM 190 OE2 GLU A 16 -0.611 3.451 -2.426 1.00 0.00 O ATOM 0 H GLU A 16 2.335 3.116 0.780 1.00 0.00 H new ATOM 0 HA GLU A 16 2.158 1.146 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.855 4.061 -1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.780 3.058 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.080 3.687 -3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.387 2.210 -3.181 1.00 0.00 H new ATOM 197 N GLU A 17 4.551 1.880 0.630 1.00 0.00 N ATOM 198 CA GLU A 17 5.862 1.471 1.122 1.00 0.00 C ATOM 199 C GLU A 17 5.742 0.269 2.055 1.00 0.00 C ATOM 200 O GLU A 17 6.662 -0.541 2.164 1.00 0.00 O ATOM 201 CB GLU A 17 6.543 2.630 1.851 1.00 0.00 C ATOM 202 CG GLU A 17 7.986 2.346 2.232 1.00 0.00 C ATOM 203 CD GLU A 17 8.783 3.611 2.483 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.680 4.549 1.664 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.510 3.664 3.497 1.00 0.00 O ATOM 0 H GLU A 17 4.047 2.514 1.250 1.00 0.00 H new ATOM 0 HA GLU A 17 6.470 1.184 0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.511 3.516 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.977 2.863 2.753 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.006 1.725 3.128 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.462 1.773 1.436 1.00 0.00 H new ATOM 212 N CYS A 18 4.600 0.161 2.727 1.00 0.00 N ATOM 213 CA CYS A 18 4.358 -0.940 3.652 1.00 0.00 C ATOM 214 C CYS A 18 2.973 -1.541 3.430 1.00 0.00 C ATOM 215 O CYS A 18 2.584 -2.495 4.104 1.00 0.00 O ATOM 216 CB CYS A 18 4.491 -0.457 5.097 1.00 0.00 C ATOM 217 SG CYS A 18 3.147 0.646 5.640 1.00 0.00 S ATOM 0 H CYS A 18 3.828 0.823 2.648 1.00 0.00 H new ATOM 0 HA CYS A 18 5.104 -1.712 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.524 -1.324 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.442 0.064 5.208 1.00 0.00 H new ATOM 0 HG CYS A 18 2.947 1.562 4.740 1.00 0.00 H new ATOM 222 N GLY A 19 2.234 -0.977 2.480 1.00 0.00 N ATOM 223 CA GLY A 19 0.901 -1.470 2.187 1.00 0.00 C ATOM 224 C GLY A 19 0.175 -1.955 3.426 1.00 0.00 C ATOM 225 O GLY A 19 0.123 -3.155 3.695 1.00 0.00 O ATOM 0 H GLY A 19 2.534 -0.188 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.319 -0.677 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.969 -2.286 1.467 1.00 0.00 H new ATOM 229 N LYS A 20 -0.384 -1.019 4.186 1.00 0.00 N ATOM 230 CA LYS A 20 -1.110 -1.355 5.405 1.00 0.00 C ATOM 231 C LYS A 20 -2.609 -1.142 5.222 1.00 0.00 C ATOM 232 O LYS A 20 -3.073 -0.837 4.123 1.00 0.00 O ATOM 233 CB LYS A 20 -0.603 -0.508 6.575 1.00 0.00 C ATOM 234 CG LYS A 20 0.524 -1.162 7.355 1.00 0.00 C ATOM 235 CD LYS A 20 0.454 -0.816 8.833 1.00 0.00 C ATOM 236 CE LYS A 20 0.598 0.681 9.062 1.00 0.00 C ATOM 237 NZ LYS A 20 1.192 0.983 10.393 1.00 0.00 N ATOM 0 H LYS A 20 -0.348 -0.021 3.979 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.935 -2.408 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.260 0.454 6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.433 -0.305 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.473 -2.244 7.231 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.483 -0.839 6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.496 -1.158 9.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.242 -1.345 9.369 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.224 1.110 8.279 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.380 1.156 8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.274 2.013 10.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.582 0.596 11.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.136 0.551 10.458 1.00 0.00 H new ATOM 251 N ARG A 21 -3.362 -1.304 6.305 1.00 0.00 N ATOM 252 CA ARG A 21 -4.809 -1.129 6.263 1.00 0.00 C ATOM 253 C ARG A 21 -5.250 -0.019 7.212 1.00 0.00 C ATOM 254 O ARG A 21 -4.776 0.068 8.345 1.00 0.00 O ATOM 255 CB ARG A 21 -5.513 -2.437 6.629 1.00 0.00 C ATOM 256 CG ARG A 21 -5.190 -3.587 5.688 1.00 0.00 C ATOM 257 CD ARG A 21 -5.264 -4.928 6.401 1.00 0.00 C ATOM 258 NE ARG A 21 -6.594 -5.187 6.944 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.827 -6.023 7.950 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.824 -6.676 8.520 1.00 0.00 N ATOM 261 NH2 ARG A 21 -8.066 -6.206 8.389 1.00 0.00 N ATOM 0 H ARG A 21 -2.994 -1.556 7.222 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.086 -0.847 5.247 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.232 -2.719 7.644 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.590 -2.272 6.631 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.888 -3.580 4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.192 -3.449 5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.995 -5.723 5.706 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.532 -4.950 7.209 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.388 -4.700 6.528 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.870 -6.537 8.186 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.006 -7.317 9.292 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.840 -5.705 7.954 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.244 -6.848 9.161 1.00 0.00 H new ATOM 275 N PHE A 22 -6.159 0.828 6.741 1.00 0.00 N ATOM 276 CA PHE A 22 -6.664 1.934 7.547 1.00 0.00 C ATOM 277 C PHE A 22 -8.122 2.230 7.212 1.00 0.00 C ATOM 278 O PHE A 22 -8.452 2.592 6.082 1.00 0.00 O ATOM 279 CB PHE A 22 -5.813 3.186 7.323 1.00 0.00 C ATOM 280 CG PHE A 22 -4.335 2.915 7.324 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.721 2.349 6.218 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.561 3.226 8.430 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.362 2.098 6.217 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.202 2.977 8.434 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.601 2.413 7.326 1.00 0.00 C ATOM 0 H PHE A 22 -6.561 0.770 5.805 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.603 1.644 8.596 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.091 3.639 6.371 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.041 3.915 8.101 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.311 2.101 5.348 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.025 3.668 9.299 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.895 1.656 5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.610 3.223 9.303 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.539 2.219 7.326 1.00 0.00 H new ATOM 295 N THR A 23 -8.995 2.074 8.204 1.00 0.00 N ATOM 296 CA THR A 23 -10.418 2.322 8.015 1.00 0.00 C ATOM 297 C THR A 23 -10.661 3.704 7.419 1.00 0.00 C ATOM 298 O THR A 23 -11.477 3.862 6.511 1.00 0.00 O ATOM 299 CB THR A 23 -11.189 2.206 9.344 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.598 3.059 10.330 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.191 0.769 9.845 1.00 0.00 C ATOM 0 H THR A 23 -8.740 1.777 9.146 1.00 0.00 H new ATOM 0 HA THR A 23 -10.782 1.562 7.324 1.00 0.00 H new ATOM 0 HB THR A 23 -12.220 2.515 9.168 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.296 3.597 10.759 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.741 0.712 10.784 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.668 0.126 9.105 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.165 0.438 10.005 1.00 0.00 H new ATOM 309 N GLN A 24 -9.948 4.699 7.934 1.00 0.00 N ATOM 310 CA GLN A 24 -10.087 6.068 7.452 1.00 0.00 C ATOM 311 C GLN A 24 -8.861 6.489 6.648 1.00 0.00 C ATOM 312 O GLN A 24 -7.740 6.084 6.950 1.00 0.00 O ATOM 313 CB GLN A 24 -10.296 7.027 8.625 1.00 0.00 C ATOM 314 CG GLN A 24 -11.692 6.960 9.224 1.00 0.00 C ATOM 315 CD GLN A 24 -11.854 5.812 10.201 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.367 4.750 9.848 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.417 6.021 11.437 1.00 0.00 N ATOM 0 H GLN A 24 -9.268 4.583 8.685 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.959 6.109 6.799 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.565 6.802 9.402 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.102 8.046 8.290 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.910 7.899 9.733 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.423 6.855 8.422 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.998 6.917 11.685 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.500 5.285 12.138 1.00 0.00 H new ATOM 326 N ASN A 25 -9.084 7.305 5.622 1.00 0.00 N ATOM 327 CA ASN A 25 -7.997 7.780 4.774 1.00 0.00 C ATOM 328 C ASN A 25 -7.042 8.672 5.562 1.00 0.00 C ATOM 329 O ASN A 25 -5.823 8.550 5.446 1.00 0.00 O ATOM 330 CB ASN A 25 -8.556 8.547 3.574 1.00 0.00 C ATOM 331 CG ASN A 25 -7.477 9.284 2.805 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.828 8.585 1.880 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -7.230 10.467 3.038 1.00 0.00 N flip ATOM 0 H ASN A 25 -10.007 7.650 5.358 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.443 6.912 4.416 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.063 7.851 2.906 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.304 9.261 3.919 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.754 10.965 3.758 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.502 10.949 2.511 1.00 0.00 H new ATOM 340 N SER A 26 -7.606 9.570 6.365 1.00 0.00 N ATOM 341 CA SER A 26 -6.806 10.485 7.170 1.00 0.00 C ATOM 342 C SER A 26 -5.640 9.753 7.827 1.00 0.00 C ATOM 343 O SER A 26 -4.516 10.254 7.860 1.00 0.00 O ATOM 344 CB SER A 26 -7.675 11.149 8.240 1.00 0.00 C ATOM 345 OG SER A 26 -8.027 10.226 9.256 1.00 0.00 O ATOM 0 H SER A 26 -8.614 9.683 6.475 1.00 0.00 H new ATOM 0 HA SER A 26 -6.404 11.254 6.510 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.138 11.990 8.679 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.578 11.552 7.781 1.00 0.00 H new ATOM 0 HG SER A 26 -8.581 10.675 9.928 1.00 0.00 H new ATOM 351 N HIS A 27 -5.916 8.562 8.351 1.00 0.00 N ATOM 352 CA HIS A 27 -4.891 7.759 9.007 1.00 0.00 C ATOM 353 C HIS A 27 -3.693 7.549 8.086 1.00 0.00 C ATOM 354 O HIS A 27 -2.544 7.727 8.494 1.00 0.00 O ATOM 355 CB HIS A 27 -5.466 6.408 9.432 1.00 0.00 C ATOM 356 CG HIS A 27 -4.823 5.843 10.661 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.499 5.055 11.569 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.558 5.954 11.129 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.677 4.707 12.543 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.493 5.239 12.300 1.00 0.00 N ATOM 0 H HIS A 27 -6.841 8.133 8.334 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.555 8.297 9.893 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.536 6.517 9.609 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.350 5.699 8.612 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.750 6.503 10.668 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.930 4.092 13.394 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.665 5.136 12.887 1.00 0.00 H new ATOM 368 N LEU A 28 -3.968 7.170 6.843 1.00 0.00 N ATOM 369 CA LEU A 28 -2.912 6.934 5.864 1.00 0.00 C ATOM 370 C LEU A 28 -2.098 8.202 5.627 1.00 0.00 C ATOM 371 O LEU A 28 -0.867 8.179 5.675 1.00 0.00 O ATOM 372 CB LEU A 28 -3.513 6.446 4.545 1.00 0.00 C ATOM 373 CG LEU A 28 -2.588 6.492 3.328 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.481 5.458 3.460 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.380 6.269 2.048 1.00 0.00 C ATOM 0 H LEU A 28 -4.913 7.019 6.489 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.247 6.166 6.259 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.851 5.419 4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.397 7.046 4.328 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.130 7.480 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.833 5.505 2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.896 5.664 4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.920 4.463 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.706 6.305 1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.866 5.294 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.136 7.048 1.947 1.00 0.00 H new ATOM 387 N HIS A 29 -2.792 9.307 5.373 1.00 0.00 N ATOM 388 CA HIS A 29 -2.132 10.585 5.131 1.00 0.00 C ATOM 389 C HIS A 29 -1.006 10.814 6.134 1.00 0.00 C ATOM 390 O HIS A 29 0.151 10.993 5.753 1.00 0.00 O ATOM 391 CB HIS A 29 -3.144 11.728 5.213 1.00 0.00 C ATOM 392 CG HIS A 29 -3.859 11.990 3.923 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.428 13.206 3.611 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.093 11.183 2.861 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.984 13.136 2.415 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.793 11.919 1.938 1.00 0.00 N ATOM 0 H HIS A 29 -3.810 9.343 5.329 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.702 10.560 4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.878 11.497 5.985 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.629 12.637 5.524 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.786 10.153 2.759 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.506 13.937 1.913 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.114 11.581 1.031 1.00 0.00 H new ATOM 404 N SER A 30 -1.352 10.807 7.417 1.00 0.00 N ATOM 405 CA SER A 30 -0.371 11.018 8.475 1.00 0.00 C ATOM 406 C SER A 30 0.581 9.830 8.578 1.00 0.00 C ATOM 407 O SER A 30 1.793 10.001 8.714 1.00 0.00 O ATOM 408 CB SER A 30 -1.074 11.240 9.815 1.00 0.00 C ATOM 409 OG SER A 30 -0.203 11.846 10.754 1.00 0.00 O ATOM 0 H SER A 30 -2.305 10.657 7.749 1.00 0.00 H new ATOM 0 HA SER A 30 0.210 11.906 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.951 11.870 9.669 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.428 10.286 10.206 1.00 0.00 H new ATOM 0 HG SER A 30 -0.677 11.979 11.602 1.00 0.00 H new ATOM 415 N HIS A 31 0.023 8.625 8.513 1.00 0.00 N ATOM 416 CA HIS A 31 0.821 7.407 8.599 1.00 0.00 C ATOM 417 C HIS A 31 1.979 7.446 7.606 1.00 0.00 C ATOM 418 O HIS A 31 3.065 6.940 7.886 1.00 0.00 O ATOM 419 CB HIS A 31 -0.052 6.180 8.334 1.00 0.00 C ATOM 420 CG HIS A 31 0.705 5.014 7.778 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.478 4.178 8.556 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.805 4.546 6.512 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.021 3.247 7.793 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.628 3.447 6.548 1.00 0.00 N ATOM 0 H HIS A 31 -0.978 8.466 8.401 1.00 0.00 H new ATOM 0 HA HIS A 31 1.231 7.341 9.607 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.534 5.879 9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.845 6.453 7.638 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.327 4.960 5.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.675 2.456 8.130 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.893 2.878 5.744 1.00 0.00 H new ATOM 432 N GLN A 32 1.738 8.048 6.446 1.00 0.00 N ATOM 433 CA GLN A 32 2.760 8.151 5.411 1.00 0.00 C ATOM 434 C GLN A 32 4.049 8.740 5.976 1.00 0.00 C ATOM 435 O GLN A 32 5.144 8.262 5.679 1.00 0.00 O ATOM 436 CB GLN A 32 2.258 9.011 4.251 1.00 0.00 C ATOM 437 CG GLN A 32 1.295 8.283 3.326 1.00 0.00 C ATOM 438 CD GLN A 32 2.006 7.538 2.213 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.382 6.476 1.719 1.00 0.00 O flip ATOM 440 NE2 GLN A 32 3.104 7.914 1.802 1.00 0.00 N flip ATOM 0 H GLN A 32 0.844 8.472 6.199 1.00 0.00 H new ATOM 0 HA GLN A 32 2.971 7.147 5.043 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.764 9.896 4.653 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.113 9.359 3.671 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.701 7.578 3.908 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.601 9.002 2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.547 8.736 2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.570 7.403 1.052 1.00 0.00 H new ATOM 449 N ARG A 33 3.910 9.780 6.791 1.00 0.00 N ATOM 450 CA ARG A 33 5.063 10.436 7.396 1.00 0.00 C ATOM 451 C ARG A 33 5.926 9.430 8.153 1.00 0.00 C ATOM 452 O ARG A 33 7.124 9.640 8.339 1.00 0.00 O ATOM 453 CB ARG A 33 4.606 11.546 8.344 1.00 0.00 C ATOM 454 CG ARG A 33 3.956 12.723 7.635 1.00 0.00 C ATOM 455 CD ARG A 33 4.072 14.000 8.453 1.00 0.00 C ATOM 456 NE ARG A 33 5.296 14.736 8.146 1.00 0.00 N ATOM 457 CZ ARG A 33 5.657 15.852 8.769 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.893 16.358 9.726 1.00 0.00 N ATOM 459 NH2 ARG A 33 6.786 16.465 8.434 1.00 0.00 N ATOM 0 H ARG A 33 3.010 10.187 7.048 1.00 0.00 H new ATOM 0 HA ARG A 33 5.661 10.873 6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.900 11.130 9.063 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.465 11.904 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.427 12.868 6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.905 12.502 7.450 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.208 14.635 8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.053 13.754 9.515 1.00 0.00 H new ATOM 0 HE ARG A 33 5.906 14.373 7.414 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.025 15.890 9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.173 17.215 10.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.377 16.079 7.698 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.062 17.322 8.913 1.00 0.00 H new ATOM 473 N VAL A 34 5.307 8.336 8.586 1.00 0.00 N ATOM 474 CA VAL A 34 6.018 7.297 9.322 1.00 0.00 C ATOM 475 C VAL A 34 7.202 6.768 8.520 1.00 0.00 C ATOM 476 O VAL A 34 8.128 6.176 9.077 1.00 0.00 O ATOM 477 CB VAL A 34 5.086 6.122 9.675 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.829 5.079 10.496 1.00 0.00 C ATOM 479 CG2 VAL A 34 3.857 6.622 10.418 1.00 0.00 C ATOM 0 H VAL A 34 4.315 8.146 8.440 1.00 0.00 H new ATOM 0 HA VAL A 34 6.381 7.753 10.243 1.00 0.00 H new ATOM 0 HB VAL A 34 4.756 5.652 8.749 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.155 4.257 10.736 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.675 4.699 9.923 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.191 5.532 11.419 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.210 5.779 10.659 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.165 7.118 11.338 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.314 7.328 9.790 1.00 0.00 H new ATOM 489 N HIS A 35 7.168 6.987 7.210 1.00 0.00 N ATOM 490 CA HIS A 35 8.240 6.534 6.330 1.00 0.00 C ATOM 491 C HIS A 35 9.253 7.649 6.090 1.00 0.00 C ATOM 492 O HIS A 35 10.420 7.389 5.794 1.00 0.00 O ATOM 493 CB HIS A 35 7.666 6.054 4.997 1.00 0.00 C ATOM 494 CG HIS A 35 6.692 4.924 5.136 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.048 3.677 5.603 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.367 4.860 4.867 1.00 0.00 C ATOM 497 CE1 HIS A 35 5.985 2.893 5.614 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.951 3.587 5.172 1.00 0.00 N ATOM 0 H HIS A 35 6.410 7.475 6.734 1.00 0.00 H new ATOM 0 HA HIS A 35 8.750 5.703 6.817 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.172 6.890 4.502 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.485 5.739 4.350 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.752 5.661 4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.964 1.861 5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.999 3.235 5.073 1.00 0.00 H new