USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 204 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 23 ASN : amide:sc= -0.151 K(o=-0.15,f=-5.4!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= 0.548 USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= -1.97 USER MOD Set 2.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.4: A 31 HIS : no HE2:sc= 0.697 K(o=-0.52,f=-4.5) USER MOD Set 2.5: A 35 HIS : no HD1:sc= 0.209 K(o=-0.52,f=-3.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.75 USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.011) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0647) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -0.157 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.280 -7.680 -2.082 1.00 0.00 N ATOM 103 CA LYS A 11 -7.310 -6.406 -1.373 1.00 0.00 C ATOM 104 C LYS A 11 -7.459 -5.244 -2.349 1.00 0.00 C ATOM 105 O LYS A 11 -6.912 -5.254 -3.452 1.00 0.00 O ATOM 106 CB LYS A 11 -6.035 -6.230 -0.545 1.00 0.00 C ATOM 107 CG LYS A 11 -4.769 -6.166 -1.382 1.00 0.00 C ATOM 108 CD LYS A 11 -3.565 -6.685 -0.614 1.00 0.00 C ATOM 109 CE LYS A 11 -2.406 -7.007 -1.544 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.241 -7.568 -0.806 1.00 0.00 N ATOM 0 HA LYS A 11 -8.172 -6.410 -0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.118 -5.316 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.953 -7.057 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.903 -6.753 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.588 -5.137 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.250 -5.940 0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.845 -7.579 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.735 -7.720 -2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.101 -6.103 -2.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.472 -7.774 -1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.911 -6.877 -0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.525 -8.445 -0.324 1.00 0.00 H new ATOM 124 N PRO A 12 -8.215 -4.216 -1.936 1.00 0.00 N ATOM 125 CA PRO A 12 -8.452 -3.026 -2.758 1.00 0.00 C ATOM 126 C PRO A 12 -7.200 -2.170 -2.913 1.00 0.00 C ATOM 127 O PRO A 12 -6.818 -1.807 -4.025 1.00 0.00 O ATOM 128 CB PRO A 12 -9.528 -2.265 -1.979 1.00 0.00 C ATOM 129 CG PRO A 12 -9.357 -2.706 -0.567 1.00 0.00 C ATOM 130 CD PRO A 12 -8.897 -4.137 -0.633 1.00 0.00 C ATOM 0 HA PRO A 12 -8.746 -3.285 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.399 -1.187 -2.075 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.526 -2.501 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.626 -2.085 -0.050 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.294 -2.622 -0.016 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.224 -4.381 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.735 -4.832 -0.575 1.00 0.00 H new ATOM 138 N TYR A 13 -6.565 -1.850 -1.790 1.00 0.00 N ATOM 139 CA TYR A 13 -5.357 -1.034 -1.801 1.00 0.00 C ATOM 140 C TYR A 13 -4.108 -1.910 -1.759 1.00 0.00 C ATOM 141 O TYR A 13 -4.129 -3.017 -1.221 1.00 0.00 O ATOM 142 CB TYR A 13 -5.357 -0.070 -0.614 1.00 0.00 C ATOM 143 CG TYR A 13 -6.372 1.044 -0.739 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.186 2.082 -1.644 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.518 1.058 0.047 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.110 3.102 -1.761 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.448 2.073 -0.064 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.240 3.093 -0.969 1.00 0.00 C ATOM 149 OH TYR A 13 -9.164 4.106 -1.083 1.00 0.00 O ATOM 0 H TYR A 13 -6.867 -2.144 -0.861 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.345 -0.459 -2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.556 -0.631 0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.363 0.365 -0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.304 2.091 -2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.684 0.261 0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.949 3.902 -2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.333 2.068 0.554 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.056 3.761 -0.867 1.00 0.00 H new ATOM 159 N LYS A 14 -3.020 -1.405 -2.330 1.00 0.00 N ATOM 160 CA LYS A 14 -1.760 -2.137 -2.358 1.00 0.00 C ATOM 161 C LYS A 14 -0.573 -1.181 -2.299 1.00 0.00 C ATOM 162 O LYS A 14 -0.440 -0.288 -3.137 1.00 0.00 O ATOM 163 CB LYS A 14 -1.673 -2.997 -3.621 1.00 0.00 C ATOM 164 CG LYS A 14 -0.309 -3.629 -3.835 1.00 0.00 C ATOM 165 CD LYS A 14 0.639 -2.681 -4.550 1.00 0.00 C ATOM 166 CE LYS A 14 1.663 -3.439 -5.381 1.00 0.00 C ATOM 167 NZ LYS A 14 2.541 -4.294 -4.535 1.00 0.00 N ATOM 0 H LYS A 14 -2.986 -0.490 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.726 -2.785 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.424 -3.785 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.919 -2.382 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.116 -3.913 -2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.418 -4.544 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.069 -2.012 -5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.152 -2.057 -3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.148 -4.060 -6.114 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.275 -2.730 -5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.257 -4.754 -5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.013 -3.705 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.966 -5.020 -4.062 1.00 0.00 H new ATOM 181 N CYS A 15 0.288 -1.373 -1.305 1.00 0.00 N ATOM 182 CA CYS A 15 1.464 -0.529 -1.138 1.00 0.00 C ATOM 183 C CYS A 15 2.593 -0.979 -2.061 1.00 0.00 C ATOM 184 O CYS A 15 3.080 -2.105 -1.958 1.00 0.00 O ATOM 185 CB CYS A 15 1.937 -0.560 0.317 1.00 0.00 C ATOM 186 SG CYS A 15 3.230 0.663 0.706 1.00 0.00 S ATOM 0 H CYS A 15 0.193 -2.107 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 15 1.188 0.492 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.081 -0.388 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.315 -1.557 0.544 1.00 0.00 H new ATOM 0 HG CYS A 15 3.237 0.895 1.985 1.00 0.00 H new ATOM 191 N GLU A 16 3.004 -0.091 -2.961 1.00 0.00 N ATOM 192 CA GLU A 16 4.075 -0.398 -3.902 1.00 0.00 C ATOM 193 C GLU A 16 5.412 0.139 -3.398 1.00 0.00 C ATOM 194 O GLU A 16 6.204 0.685 -4.167 1.00 0.00 O ATOM 195 CB GLU A 16 3.760 0.194 -5.277 1.00 0.00 C ATOM 196 CG GLU A 16 4.560 -0.432 -6.407 1.00 0.00 C ATOM 197 CD GLU A 16 4.306 0.238 -7.743 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.488 1.470 -7.834 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.924 -0.471 -8.698 1.00 0.00 O ATOM 0 H GLU A 16 2.612 0.846 -3.058 1.00 0.00 H new ATOM 0 HA GLU A 16 4.149 -1.482 -3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.697 0.068 -5.483 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.956 1.266 -5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.623 -0.372 -6.171 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.309 -1.490 -6.482 1.00 0.00 H new ATOM 206 N LYS A 17 5.655 -0.018 -2.102 1.00 0.00 N ATOM 207 CA LYS A 17 6.895 0.449 -1.494 1.00 0.00 C ATOM 208 C LYS A 17 7.515 -0.636 -0.619 1.00 0.00 C ATOM 209 O LYS A 17 8.724 -0.868 -0.663 1.00 0.00 O ATOM 210 CB LYS A 17 6.636 1.706 -0.659 1.00 0.00 C ATOM 211 CG LYS A 17 6.235 2.914 -1.488 1.00 0.00 C ATOM 212 CD LYS A 17 7.447 3.722 -1.919 1.00 0.00 C ATOM 213 CE LYS A 17 7.203 4.428 -3.244 1.00 0.00 C ATOM 214 NZ LYS A 17 8.252 5.446 -3.531 1.00 0.00 N ATOM 0 H LYS A 17 5.009 -0.465 -1.452 1.00 0.00 H new ATOM 0 HA LYS A 17 7.595 0.689 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.849 1.495 0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.535 1.947 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.684 2.585 -2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.562 3.547 -0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.686 4.458 -1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.311 3.064 -2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.180 3.693 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.225 4.909 -3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.050 5.905 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.257 6.162 -2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.182 4.983 -3.575 1.00 0.00 H new ATOM 228 N CYS A 18 6.680 -1.299 0.174 1.00 0.00 N ATOM 229 CA CYS A 18 7.145 -2.361 1.058 1.00 0.00 C ATOM 230 C CYS A 18 6.497 -3.693 0.696 1.00 0.00 C ATOM 231 O CYS A 18 7.169 -4.720 0.610 1.00 0.00 O ATOM 232 CB CYS A 18 6.837 -2.011 2.516 1.00 0.00 C ATOM 233 SG CYS A 18 5.061 -1.841 2.880 1.00 0.00 S ATOM 0 H CYS A 18 5.677 -1.119 0.222 1.00 0.00 H new ATOM 0 HA CYS A 18 8.224 -2.456 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.257 -2.783 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.340 -1.077 2.768 1.00 0.00 H new ATOM 0 HG CYS A 18 4.536 -0.960 2.080 1.00 0.00 H new ATOM 238 N GLY A 19 5.184 -3.669 0.485 1.00 0.00 N ATOM 239 CA GLY A 19 4.466 -4.880 0.134 1.00 0.00 C ATOM 240 C GLY A 19 3.490 -5.308 1.212 1.00 0.00 C ATOM 241 O GLY A 19 3.648 -6.367 1.819 1.00 0.00 O ATOM 0 H GLY A 19 4.605 -2.832 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.925 -4.721 -0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.180 -5.684 -0.045 1.00 0.00 H new ATOM 245 N LYS A 20 2.477 -4.482 1.453 1.00 0.00 N ATOM 246 CA LYS A 20 1.471 -4.779 2.465 1.00 0.00 C ATOM 247 C LYS A 20 0.069 -4.749 1.864 1.00 0.00 C ATOM 248 O LYS A 20 -0.107 -4.424 0.690 1.00 0.00 O ATOM 249 CB LYS A 20 1.565 -3.776 3.617 1.00 0.00 C ATOM 250 CG LYS A 20 2.894 -3.817 4.351 1.00 0.00 C ATOM 251 CD LYS A 20 2.946 -4.964 5.347 1.00 0.00 C ATOM 252 CE LYS A 20 4.175 -4.872 6.238 1.00 0.00 C ATOM 253 NZ LYS A 20 5.426 -5.187 5.494 1.00 0.00 N ATOM 0 H LYS A 20 2.331 -3.601 0.960 1.00 0.00 H new ATOM 0 HA LYS A 20 1.662 -5.782 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.406 -2.771 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.761 -3.973 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.705 -3.922 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.052 -2.873 4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.047 -4.954 5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.954 -5.913 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.245 -3.868 6.657 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.068 -5.561 7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.240 -5.113 6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.371 -6.154 5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.542 -4.514 4.710 1.00 0.00 H new ATOM 267 N GLY A 21 -0.927 -5.087 2.677 1.00 0.00 N ATOM 268 CA GLY A 21 -2.300 -5.091 2.208 1.00 0.00 C ATOM 269 C GLY A 21 -3.250 -4.435 3.190 1.00 0.00 C ATOM 270 O GLY A 21 -3.211 -4.720 4.387 1.00 0.00 O ATOM 0 H GLY A 21 -0.807 -5.358 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.355 -4.571 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.617 -6.119 2.031 1.00 0.00 H new ATOM 274 N TYR A 22 -4.104 -3.552 2.685 1.00 0.00 N ATOM 275 CA TYR A 22 -5.066 -2.851 3.527 1.00 0.00 C ATOM 276 C TYR A 22 -6.423 -2.750 2.837 1.00 0.00 C ATOM 277 O TYR A 22 -6.510 -2.393 1.662 1.00 0.00 O ATOM 278 CB TYR A 22 -4.551 -1.452 3.869 1.00 0.00 C ATOM 279 CG TYR A 22 -3.155 -1.446 4.450 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.928 -1.826 5.767 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.063 -1.060 3.682 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.655 -1.822 6.303 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.786 -1.054 4.209 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.587 -1.435 5.520 1.00 0.00 C ATOM 285 OH TYR A 22 0.684 -1.429 6.048 1.00 0.00 O ATOM 0 H TYR A 22 -4.150 -3.305 1.697 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.188 -3.422 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.563 -0.839 2.968 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.233 -0.986 4.580 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.762 -2.130 6.383 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.215 -0.760 2.656 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.497 -2.120 7.329 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.052 -0.753 3.598 1.00 0.00 H new ATOM 0 HH TYR A 22 1.321 -1.132 5.365 1.00 0.00 H new ATOM 295 N ASN A 23 -7.481 -3.068 3.576 1.00 0.00 N ATOM 296 CA ASN A 23 -8.835 -3.013 3.037 1.00 0.00 C ATOM 297 C ASN A 23 -9.386 -1.592 3.094 1.00 0.00 C ATOM 298 O ASN A 23 -10.085 -1.150 2.182 1.00 0.00 O ATOM 299 CB ASN A 23 -9.753 -3.961 3.812 1.00 0.00 C ATOM 300 CG ASN A 23 -10.030 -3.473 5.221 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.128 -3.007 5.918 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.283 -3.578 5.648 1.00 0.00 N ATOM 0 H ASN A 23 -7.427 -3.366 4.550 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.798 -3.327 1.994 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.696 -4.069 3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.296 -4.950 3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.530 -3.266 6.587 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.999 -3.970 5.037 1.00 0.00 H new ATOM 309 N SER A 24 -9.067 -0.882 4.171 1.00 0.00 N ATOM 310 CA SER A 24 -9.533 0.488 4.349 1.00 0.00 C ATOM 311 C SER A 24 -8.466 1.486 3.910 1.00 0.00 C ATOM 312 O SER A 24 -7.279 1.301 4.176 1.00 0.00 O ATOM 313 CB SER A 24 -9.909 0.736 5.812 1.00 0.00 C ATOM 314 OG SER A 24 -10.832 -0.235 6.273 1.00 0.00 O ATOM 0 H SER A 24 -8.488 -1.233 4.934 1.00 0.00 H new ATOM 0 HA SER A 24 -10.416 0.629 3.726 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.012 0.712 6.430 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.341 1.731 5.916 1.00 0.00 H new ATOM 0 HG SER A 24 -11.055 -0.056 7.210 1.00 0.00 H new ATOM 320 N LYS A 25 -8.899 2.547 3.236 1.00 0.00 N ATOM 321 CA LYS A 25 -7.983 3.577 2.760 1.00 0.00 C ATOM 322 C LYS A 25 -7.293 4.273 3.928 1.00 0.00 C ATOM 323 O LYS A 25 -6.224 4.862 3.768 1.00 0.00 O ATOM 324 CB LYS A 25 -8.736 4.605 1.912 1.00 0.00 C ATOM 325 CG LYS A 25 -9.667 5.494 2.719 1.00 0.00 C ATOM 326 CD LYS A 25 -11.045 4.871 2.865 1.00 0.00 C ATOM 327 CE LYS A 25 -12.077 5.899 3.305 1.00 0.00 C ATOM 328 NZ LYS A 25 -12.458 6.813 2.193 1.00 0.00 N ATOM 0 H LYS A 25 -9.879 2.716 3.007 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.222 3.096 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.013 5.231 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.315 4.082 1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.239 5.669 3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.756 6.466 2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.349 4.432 1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.004 4.060 3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.965 5.387 3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.677 6.483 4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.278 7.385 2.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.659 7.441 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.703 6.253 1.352 1.00 0.00 H new ATOM 342 N PHE A 26 -7.910 4.200 5.103 1.00 0.00 N ATOM 343 CA PHE A 26 -7.354 4.824 6.298 1.00 0.00 C ATOM 344 C PHE A 26 -5.982 4.242 6.627 1.00 0.00 C ATOM 345 O PHE A 26 -5.010 4.977 6.802 1.00 0.00 O ATOM 346 CB PHE A 26 -8.299 4.631 7.486 1.00 0.00 C ATOM 347 CG PHE A 26 -7.603 4.661 8.817 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.016 5.827 9.281 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.536 3.523 9.604 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.374 5.857 10.505 1.00 0.00 C ATOM 351 CE2 PHE A 26 -6.896 3.546 10.829 1.00 0.00 C ATOM 352 CZ PHE A 26 -6.316 4.715 11.280 1.00 0.00 C ATOM 0 H PHE A 26 -8.795 3.715 5.253 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.240 5.890 6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.060 5.411 7.465 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.817 3.678 7.377 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.060 6.723 8.680 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.989 2.607 9.256 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.919 6.772 10.855 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.850 2.651 11.432 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.817 4.737 12.238 1.00 0.00 H new ATOM 362 N ASN A 27 -5.911 2.918 6.709 1.00 0.00 N ATOM 363 CA ASN A 27 -4.659 2.237 7.017 1.00 0.00 C ATOM 364 C ASN A 27 -3.572 2.616 6.016 1.00 0.00 C ATOM 365 O ASN A 27 -2.436 2.903 6.394 1.00 0.00 O ATOM 366 CB ASN A 27 -4.864 0.721 7.014 1.00 0.00 C ATOM 367 CG ASN A 27 -5.851 0.269 8.074 1.00 0.00 C ATOM 368 OD1 ASN A 27 -5.788 0.705 9.223 1.00 0.00 O ATOM 369 ND2 ASN A 27 -6.769 -0.610 7.690 1.00 0.00 N ATOM 0 H ASN A 27 -6.706 2.295 6.566 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.339 2.552 8.010 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.220 0.407 6.033 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.906 0.227 7.179 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.460 -0.951 8.359 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.783 -0.944 6.726 1.00 0.00 H new ATOM 376 N LEU A 28 -3.929 2.616 4.736 1.00 0.00 N ATOM 377 CA LEU A 28 -2.986 2.961 3.678 1.00 0.00 C ATOM 378 C LEU A 28 -2.560 4.422 3.783 1.00 0.00 C ATOM 379 O LEU A 28 -1.377 4.744 3.670 1.00 0.00 O ATOM 380 CB LEU A 28 -3.608 2.696 2.306 1.00 0.00 C ATOM 381 CG LEU A 28 -2.666 2.816 1.108 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.781 1.584 0.999 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.458 3.020 -0.175 1.00 0.00 C ATOM 0 H LEU A 28 -4.865 2.381 4.406 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.102 2.335 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.033 1.692 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.435 3.392 2.164 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.027 3.686 1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.117 1.688 0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.187 1.481 1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.404 0.699 0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.771 3.103 -1.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.123 2.170 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.049 3.933 -0.097 1.00 0.00 H new ATOM 395 N ASP A 29 -3.532 5.301 4.002 1.00 0.00 N ATOM 396 CA ASP A 29 -3.258 6.728 4.125 1.00 0.00 C ATOM 397 C ASP A 29 -2.186 6.986 5.180 1.00 0.00 C ATOM 398 O ASP A 29 -1.171 7.624 4.904 1.00 0.00 O ATOM 399 CB ASP A 29 -4.537 7.486 4.484 1.00 0.00 C ATOM 400 CG ASP A 29 -4.538 8.905 3.952 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.667 9.696 4.370 1.00 0.00 O ATOM 402 OD2 ASP A 29 -5.409 9.225 3.117 1.00 0.00 O ATOM 0 H ASP A 29 -4.516 5.051 4.098 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.891 7.087 3.163 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.398 6.950 4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.651 7.507 5.568 1.00 0.00 H new ATOM 407 N MET A 30 -2.421 6.488 6.389 1.00 0.00 N ATOM 408 CA MET A 30 -1.476 6.665 7.485 1.00 0.00 C ATOM 409 C MET A 30 -0.178 5.912 7.211 1.00 0.00 C ATOM 410 O MET A 30 0.914 6.457 7.372 1.00 0.00 O ATOM 411 CB MET A 30 -2.091 6.183 8.801 1.00 0.00 C ATOM 412 CG MET A 30 -2.998 7.210 9.459 1.00 0.00 C ATOM 413 SD MET A 30 -2.096 8.350 10.527 1.00 0.00 S ATOM 414 CE MET A 30 -3.276 9.690 10.664 1.00 0.00 C ATOM 0 H MET A 30 -3.258 5.959 6.635 1.00 0.00 H new ATOM 0 HA MET A 30 -1.248 7.728 7.567 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.661 5.273 8.614 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.290 5.921 9.493 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.519 7.776 8.687 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.759 6.695 10.045 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.862 10.476 11.296 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.485 10.094 9.673 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.200 9.317 11.106 1.00 0.00 H new ATOM 424 N HIS A 31 -0.305 4.655 6.796 1.00 0.00 N ATOM 425 CA HIS A 31 0.858 3.827 6.499 1.00 0.00 C ATOM 426 C HIS A 31 1.814 4.551 5.556 1.00 0.00 C ATOM 427 O HIS A 31 3.007 4.666 5.835 1.00 0.00 O ATOM 428 CB HIS A 31 0.421 2.499 5.880 1.00 0.00 C ATOM 429 CG HIS A 31 1.555 1.699 5.316 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.651 1.318 6.060 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.757 1.206 4.072 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.479 0.627 5.298 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.960 0.544 4.087 1.00 0.00 N ATOM 0 H HIS A 31 -1.201 4.188 6.658 1.00 0.00 H new ATOM 0 HA HIS A 31 1.380 3.628 7.435 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.090 1.905 6.638 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.302 2.697 5.089 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.799 1.536 7.045 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.095 1.313 3.225 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.421 0.202 5.612 1.00 0.00 H new ATOM 441 N GLN A 32 1.282 5.036 4.439 1.00 0.00 N ATOM 442 CA GLN A 32 2.088 5.747 3.454 1.00 0.00 C ATOM 443 C GLN A 32 3.127 6.630 4.138 1.00 0.00 C ATOM 444 O GLN A 32 4.316 6.568 3.821 1.00 0.00 O ATOM 445 CB GLN A 32 1.195 6.597 2.550 1.00 0.00 C ATOM 446 CG GLN A 32 0.565 5.815 1.408 1.00 0.00 C ATOM 447 CD GLN A 32 0.006 6.715 0.323 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.752 7.396 -0.381 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.314 6.722 0.183 1.00 0.00 N ATOM 0 H GLN A 32 0.296 4.949 4.193 1.00 0.00 H new ATOM 0 HA GLN A 32 2.609 5.008 2.845 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.405 7.045 3.152 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.784 7.416 2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.311 5.149 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.234 5.186 1.801 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.894 6.141 0.789 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.748 7.308 -0.530 1.00 0.00 H new ATOM 458 N LYS A 33 2.672 7.453 5.076 1.00 0.00 N ATOM 459 CA LYS A 33 3.561 8.349 5.806 1.00 0.00 C ATOM 460 C LYS A 33 4.847 7.632 6.206 1.00 0.00 C ATOM 461 O LYS A 33 5.940 8.188 6.094 1.00 0.00 O ATOM 462 CB LYS A 33 2.859 8.894 7.052 1.00 0.00 C ATOM 463 CG LYS A 33 1.569 9.635 6.748 1.00 0.00 C ATOM 464 CD LYS A 33 1.070 10.406 7.959 1.00 0.00 C ATOM 465 CE LYS A 33 1.688 11.794 8.029 1.00 0.00 C ATOM 466 NZ LYS A 33 2.969 11.793 8.788 1.00 0.00 N ATOM 0 H LYS A 33 1.691 7.518 5.349 1.00 0.00 H new ATOM 0 HA LYS A 33 3.818 9.180 5.149 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.642 8.067 7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.539 9.565 7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.731 10.323 5.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.807 8.924 6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.016 10.492 7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.310 9.854 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.865 12.164 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.986 12.481 8.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.084 12.704 9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.957 11.024 9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.762 11.650 8.131 1.00 0.00 H new ATOM 480 N VAL A 34 4.709 6.395 6.673 1.00 0.00 N ATOM 481 CA VAL A 34 5.860 5.602 7.087 1.00 0.00 C ATOM 482 C VAL A 34 7.019 5.762 6.109 1.00 0.00 C ATOM 483 O VAL A 34 8.165 5.958 6.514 1.00 0.00 O ATOM 484 CB VAL A 34 5.501 4.109 7.201 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.731 3.289 7.560 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.395 3.904 8.226 1.00 0.00 C ATOM 0 H VAL A 34 3.812 5.921 6.774 1.00 0.00 H new ATOM 0 HA VAL A 34 6.162 5.971 8.067 1.00 0.00 H new ATOM 0 HB VAL A 34 5.136 3.766 6.233 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.457 2.237 7.636 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.489 3.412 6.786 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.130 3.630 8.515 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.154 2.843 8.294 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.730 4.263 9.199 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.508 4.459 7.920 1.00 0.00 H new ATOM 496 N HIS A 35 6.712 5.676 4.818 1.00 0.00 N ATOM 497 CA HIS A 35 7.728 5.813 3.781 1.00 0.00 C ATOM 498 C HIS A 35 7.962 7.281 3.439 1.00 0.00 C ATOM 499 O HIS A 35 7.334 8.171 4.013 1.00 0.00 O ATOM 500 CB HIS A 35 7.311 5.045 2.526 1.00 0.00 C ATOM 501 CG HIS A 35 6.782 3.673 2.811 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.535 2.685 3.408 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.565 3.128 2.578 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.806 1.591 3.529 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.606 1.833 3.033 1.00 0.00 N ATOM 0 H HIS A 35 5.769 5.512 4.466 1.00 0.00 H new ATOM 0 HA HIS A 35 8.660 5.395 4.162 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.549 5.617 1.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.169 4.963 1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.720 3.620 2.120 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.135 0.657 3.960 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.835 1.166 2.994 1.00 0.00 H new