USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 12 CYS SG : rot -160:sc= 0.272 USER MOD Set 1.2: A 15 CYS SG : rot 142:sc= -2.78! USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.259 K(o=-2.3,f=-7.9!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.023 K(o=-2.3,f=-8.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.037) USER MOD Single : A 14 GLN : amide:sc= -0.0362 K(o=-0.036,f=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0338 USER MOD Single : A 19 SER OG : rot 140:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.07 K(o=-1.1,f=-3.5!) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.533 -8.276 -6.423 1.00 0.00 N ATOM 89 CA PRO A 9 -8.549 -7.890 -7.837 1.00 0.00 C ATOM 90 C PRO A 9 -7.396 -6.958 -8.197 1.00 0.00 C ATOM 91 O PRO A 9 -6.716 -7.157 -9.204 1.00 0.00 O ATOM 92 CB PRO A 9 -9.889 -7.167 -7.992 1.00 0.00 C ATOM 93 CG PRO A 9 -10.205 -6.658 -6.628 1.00 0.00 C ATOM 94 CD PRO A 9 -9.643 -7.670 -5.668 1.00 0.00 C ATOM 0 HA PRO A 9 -8.435 -8.751 -8.496 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.818 -6.352 -8.712 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.664 -7.843 -8.352 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.760 -5.676 -6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.281 -6.547 -6.492 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.294 -7.201 -4.748 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.389 -8.413 -5.384 1.00 0.00 H new ATOM 102 N TYR A 10 -7.181 -5.943 -7.367 1.00 0.00 N ATOM 103 CA TYR A 10 -6.112 -4.980 -7.600 1.00 0.00 C ATOM 104 C TYR A 10 -4.798 -5.469 -6.998 1.00 0.00 C ATOM 105 O TYR A 10 -4.720 -5.770 -5.807 1.00 0.00 O ATOM 106 CB TYR A 10 -6.483 -3.621 -7.005 1.00 0.00 C ATOM 107 CG TYR A 10 -7.870 -3.152 -7.383 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.972 -3.482 -6.605 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.077 -2.379 -8.519 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.241 -3.057 -6.948 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.342 -1.948 -8.869 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.421 -2.290 -8.080 1.00 0.00 C ATOM 113 OH TYR A 10 -11.683 -1.863 -8.425 1.00 0.00 O ATOM 0 H TYR A 10 -7.733 -5.766 -6.527 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.981 -4.874 -8.677 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.411 -3.678 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.756 -2.879 -7.334 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.835 -4.081 -5.717 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.234 -2.111 -9.139 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.088 -3.324 -6.333 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.485 -1.347 -9.755 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.635 -1.333 -9.248 1.00 0.00 H new ATOM 123 N LYS A 11 -3.766 -5.546 -7.832 1.00 0.00 N ATOM 124 CA LYS A 11 -2.453 -5.997 -7.385 1.00 0.00 C ATOM 125 C LYS A 11 -1.390 -4.939 -7.666 1.00 0.00 C ATOM 126 O LYS A 11 -1.501 -4.172 -8.623 1.00 0.00 O ATOM 127 CB LYS A 11 -2.078 -7.309 -8.078 1.00 0.00 C ATOM 128 CG LYS A 11 -2.509 -8.547 -7.310 1.00 0.00 C ATOM 129 CD LYS A 11 -4.015 -8.742 -7.368 1.00 0.00 C ATOM 130 CE LYS A 11 -4.438 -9.438 -8.653 1.00 0.00 C ATOM 131 NZ LYS A 11 -4.140 -10.897 -8.617 1.00 0.00 N ATOM 0 H LYS A 11 -3.814 -5.302 -8.821 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.500 -6.163 -6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.532 -7.330 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.998 -7.339 -8.222 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.011 -9.424 -7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.192 -8.460 -6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.340 -9.331 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.511 -7.774 -7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.506 -9.289 -8.812 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.923 -8.983 -9.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.562 -11.358 -9.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.110 -11.041 -8.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.539 -11.312 -7.751 1.00 0.00 H new ATOM 145 N CYS A 12 -0.359 -4.906 -6.829 1.00 0.00 N ATOM 146 CA CYS A 12 0.725 -3.944 -6.988 1.00 0.00 C ATOM 147 C CYS A 12 1.798 -4.484 -7.929 1.00 0.00 C ATOM 148 O CYS A 12 2.310 -5.591 -7.757 1.00 0.00 O ATOM 149 CB CYS A 12 1.343 -3.612 -5.628 1.00 0.00 C ATOM 150 SG CYS A 12 2.578 -2.273 -5.680 1.00 0.00 S ATOM 0 H CYS A 12 -0.251 -5.535 -6.033 1.00 0.00 H new ATOM 0 HA CYS A 12 0.310 -3.035 -7.423 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.547 -3.331 -4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.812 -4.510 -5.225 1.00 0.00 H new ATOM 0 HG CYS A 12 3.333 -2.337 -4.623 1.00 0.00 H new ATOM 155 N PRO A 13 2.148 -3.685 -8.948 1.00 0.00 N ATOM 156 CA PRO A 13 3.164 -4.061 -9.936 1.00 0.00 C ATOM 157 C PRO A 13 4.569 -4.084 -9.343 1.00 0.00 C ATOM 158 O PRO A 13 5.492 -4.644 -9.934 1.00 0.00 O ATOM 159 CB PRO A 13 3.050 -2.964 -10.997 1.00 0.00 C ATOM 160 CG PRO A 13 2.490 -1.790 -10.270 1.00 0.00 C ATOM 161 CD PRO A 13 1.580 -2.353 -9.213 1.00 0.00 C ATOM 0 HA PRO A 13 3.003 -5.067 -10.324 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.022 -2.733 -11.433 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.398 -3.271 -11.815 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.285 -1.192 -9.823 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.942 -1.136 -10.948 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.574 -1.733 -8.316 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.550 -2.418 -9.563 1.00 0.00 H new ATOM 169 N GLN A 14 4.722 -3.473 -8.172 1.00 0.00 N ATOM 170 CA GLN A 14 6.015 -3.425 -7.500 1.00 0.00 C ATOM 171 C GLN A 14 6.179 -4.605 -6.549 1.00 0.00 C ATOM 172 O GLN A 14 7.115 -5.394 -6.677 1.00 0.00 O ATOM 173 CB GLN A 14 6.166 -2.110 -6.733 1.00 0.00 C ATOM 174 CG GLN A 14 5.933 -0.876 -7.589 1.00 0.00 C ATOM 175 CD GLN A 14 7.205 -0.371 -8.242 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.225 -1.061 -8.257 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.151 0.839 -8.786 1.00 0.00 N ATOM 0 H GLN A 14 3.967 -3.005 -7.670 1.00 0.00 H new ATOM 0 HA GLN A 14 6.794 -3.485 -8.260 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.463 -2.102 -5.900 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.167 -2.061 -6.305 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.200 -1.107 -8.361 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.507 -0.085 -6.972 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.284 1.376 -8.750 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.976 1.232 -9.240 1.00 0.00 H new ATOM 186 N CYS A 15 5.263 -4.719 -5.593 1.00 0.00 N ATOM 187 CA CYS A 15 5.306 -5.802 -4.618 1.00 0.00 C ATOM 188 C CYS A 15 4.075 -6.696 -4.743 1.00 0.00 C ATOM 189 O CYS A 15 3.247 -6.507 -5.634 1.00 0.00 O ATOM 190 CB CYS A 15 5.396 -5.236 -3.199 1.00 0.00 C ATOM 191 SG CYS A 15 3.867 -4.432 -2.621 1.00 0.00 S ATOM 0 H CYS A 15 4.482 -4.074 -5.473 1.00 0.00 H new ATOM 0 HA CYS A 15 6.193 -6.403 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.651 -6.044 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.211 -4.514 -3.158 1.00 0.00 H new ATOM 0 HG CYS A 15 3.685 -4.700 -1.362 1.00 0.00 H new ATOM 196 N SER A 16 3.963 -7.669 -3.845 1.00 0.00 N ATOM 197 CA SER A 16 2.836 -8.594 -3.857 1.00 0.00 C ATOM 198 C SER A 16 1.646 -8.010 -3.102 1.00 0.00 C ATOM 199 O SER A 16 0.837 -8.743 -2.532 1.00 0.00 O ATOM 200 CB SER A 16 3.241 -9.933 -3.236 1.00 0.00 C ATOM 201 OG SER A 16 4.133 -10.638 -4.082 1.00 0.00 O ATOM 0 H SER A 16 4.639 -7.837 -3.100 1.00 0.00 H new ATOM 0 HA SER A 16 2.542 -8.756 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.712 -9.761 -2.268 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.352 -10.537 -3.055 1.00 0.00 H new ATOM 0 HG SER A 16 4.378 -11.489 -3.662 1.00 0.00 H new ATOM 207 N TYR A 17 1.546 -6.685 -3.102 1.00 0.00 N ATOM 208 CA TYR A 17 0.457 -6.001 -2.415 1.00 0.00 C ATOM 209 C TYR A 17 -0.827 -6.057 -3.238 1.00 0.00 C ATOM 210 O TYR A 17 -0.872 -5.580 -4.371 1.00 0.00 O ATOM 211 CB TYR A 17 0.835 -4.545 -2.139 1.00 0.00 C ATOM 212 CG TYR A 17 -0.327 -3.695 -1.678 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.263 -3.213 -2.585 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.489 -3.371 -0.337 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.327 -2.435 -2.170 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.550 -2.595 0.088 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.466 -2.129 -0.832 1.00 0.00 C ATOM 218 OH TYR A 17 -3.523 -1.354 -0.413 1.00 0.00 O ATOM 0 H TYR A 17 2.206 -6.064 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 17 0.283 -6.510 -1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.617 -4.519 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.256 -4.110 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.157 -3.451 -3.633 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.227 -3.732 0.386 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.045 -2.069 -2.889 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.662 -2.355 1.135 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.475 -1.233 0.558 1.00 0.00 H new ATOM 228 N ALA A 18 -1.869 -6.644 -2.658 1.00 0.00 N ATOM 229 CA ALA A 18 -3.154 -6.761 -3.335 1.00 0.00 C ATOM 230 C ALA A 18 -4.284 -6.224 -2.464 1.00 0.00 C ATOM 231 O ALA A 18 -4.458 -6.652 -1.323 1.00 0.00 O ATOM 232 CB ALA A 18 -3.420 -8.210 -3.715 1.00 0.00 C ATOM 0 H ALA A 18 -1.848 -7.046 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.114 -6.160 -4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.383 -8.283 -4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.633 -8.562 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.435 -8.825 -2.815 1.00 0.00 H new ATOM 238 N SER A 19 -5.051 -5.285 -3.009 1.00 0.00 N ATOM 239 CA SER A 19 -6.162 -4.686 -2.279 1.00 0.00 C ATOM 240 C SER A 19 -7.466 -4.837 -3.056 1.00 0.00 C ATOM 241 O SER A 19 -7.459 -5.030 -4.271 1.00 0.00 O ATOM 242 CB SER A 19 -5.884 -3.206 -2.009 1.00 0.00 C ATOM 243 OG SER A 19 -6.850 -2.659 -1.128 1.00 0.00 O ATOM 0 H SER A 19 -4.923 -4.923 -3.954 1.00 0.00 H new ATOM 0 HA SER A 19 -6.263 -5.208 -1.328 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.889 -3.092 -1.579 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.890 -2.654 -2.949 1.00 0.00 H new ATOM 0 HG SER A 19 -6.410 -2.054 -0.495 1.00 0.00 H new ATOM 249 N ALA A 20 -8.585 -4.749 -2.344 1.00 0.00 N ATOM 250 CA ALA A 20 -9.898 -4.873 -2.966 1.00 0.00 C ATOM 251 C ALA A 20 -10.450 -3.508 -3.361 1.00 0.00 C ATOM 252 O ALA A 20 -11.654 -3.350 -3.563 1.00 0.00 O ATOM 253 CB ALA A 20 -10.861 -5.582 -2.026 1.00 0.00 C ATOM 0 H ALA A 20 -8.609 -4.592 -1.336 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.789 -5.467 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.838 -5.668 -2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.480 -6.577 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.957 -5.009 -1.103 1.00 0.00 H new ATOM 259 N ILE A 21 -9.562 -2.525 -3.469 1.00 0.00 N ATOM 260 CA ILE A 21 -9.962 -1.173 -3.841 1.00 0.00 C ATOM 261 C ILE A 21 -8.883 -0.491 -4.675 1.00 0.00 C ATOM 262 O ILE A 21 -7.709 -0.480 -4.303 1.00 0.00 O ATOM 263 CB ILE A 21 -10.257 -0.312 -2.599 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.375 -0.944 -1.767 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.632 1.103 -3.013 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.551 -0.304 -0.407 1.00 0.00 C ATOM 0 H ILE A 21 -8.562 -2.639 -3.304 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.872 -1.264 -4.434 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.357 -0.264 -1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.313 -0.871 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.164 -2.005 -1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.838 1.700 -2.124 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -9.807 1.550 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.520 1.074 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.360 -0.802 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.627 -0.400 0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.793 0.752 -0.530 1.00 0.00 H new ATOM 278 N LYS A 22 -9.288 0.081 -5.803 1.00 0.00 N ATOM 279 CA LYS A 22 -8.357 0.769 -6.690 1.00 0.00 C ATOM 280 C LYS A 22 -7.703 1.950 -5.980 1.00 0.00 C ATOM 281 O LYS A 22 -6.500 2.176 -6.112 1.00 0.00 O ATOM 282 CB LYS A 22 -9.083 1.255 -7.947 1.00 0.00 C ATOM 283 CG LYS A 22 -8.150 1.791 -9.019 1.00 0.00 C ATOM 284 CD LYS A 22 -8.809 1.781 -10.388 1.00 0.00 C ATOM 285 CE LYS A 22 -7.782 1.643 -11.501 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.405 1.204 -12.780 1.00 0.00 N ATOM 0 H LYS A 22 -10.256 0.082 -6.125 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.578 0.063 -6.978 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.665 0.432 -8.362 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.790 2.036 -7.669 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.850 2.808 -8.766 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.242 1.188 -9.047 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.521 0.957 -10.444 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.376 2.702 -10.527 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.279 2.598 -11.651 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.019 0.924 -11.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.672 1.122 -13.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.863 0.280 -12.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.116 1.903 -13.078 1.00 0.00 H new ATOM 300 N ALA A 23 -8.501 2.699 -5.227 1.00 0.00 N ATOM 301 CA ALA A 23 -7.998 3.854 -4.493 1.00 0.00 C ATOM 302 C ALA A 23 -6.876 3.453 -3.541 1.00 0.00 C ATOM 303 O ALA A 23 -5.855 4.133 -3.450 1.00 0.00 O ATOM 304 CB ALA A 23 -9.128 4.526 -3.728 1.00 0.00 C ATOM 0 H ALA A 23 -9.499 2.527 -5.109 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.591 4.563 -5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.738 5.387 -3.185 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.895 4.856 -4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.561 3.817 -3.022 1.00 0.00 H new ATOM 310 N ASN A 24 -7.074 2.346 -2.834 1.00 0.00 N ATOM 311 CA ASN A 24 -6.079 1.856 -1.887 1.00 0.00 C ATOM 312 C ASN A 24 -4.742 1.610 -2.581 1.00 0.00 C ATOM 313 O ASN A 24 -3.699 2.083 -2.128 1.00 0.00 O ATOM 314 CB ASN A 24 -6.566 0.566 -1.224 1.00 0.00 C ATOM 315 CG ASN A 24 -7.749 0.801 -0.304 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.561 1.696 -0.534 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.849 -0.006 0.747 1.00 0.00 N ATOM 0 H ASN A 24 -7.914 1.771 -2.899 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.937 2.619 -1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.845 -0.153 -1.995 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.749 0.122 -0.655 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.623 0.104 1.402 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.152 -0.735 0.898 1.00 0.00 H new ATOM 324 N LEU A 25 -4.782 0.869 -3.682 1.00 0.00 N ATOM 325 CA LEU A 25 -3.574 0.560 -4.441 1.00 0.00 C ATOM 326 C LEU A 25 -2.882 1.837 -4.906 1.00 0.00 C ATOM 327 O LEU A 25 -1.679 2.008 -4.715 1.00 0.00 O ATOM 328 CB LEU A 25 -3.916 -0.317 -5.647 1.00 0.00 C ATOM 329 CG LEU A 25 -2.823 -0.455 -6.707 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.535 -0.970 -6.083 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.281 -1.376 -7.828 1.00 0.00 C ATOM 0 H LEU A 25 -5.637 0.471 -4.070 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.892 0.017 -3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.172 -1.313 -5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.808 0.088 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.628 0.530 -7.130 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.769 -1.062 -6.853 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.198 -0.272 -5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.714 -1.946 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.491 -1.463 -8.574 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.505 -2.362 -7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.176 -0.964 -8.294 1.00 0.00 H new ATOM 343 N ASN A 26 -3.652 2.733 -5.516 1.00 0.00 N ATOM 344 CA ASN A 26 -3.113 3.996 -6.007 1.00 0.00 C ATOM 345 C ASN A 26 -2.160 4.614 -4.988 1.00 0.00 C ATOM 346 O ASN A 26 -0.971 4.784 -5.258 1.00 0.00 O ATOM 347 CB ASN A 26 -4.249 4.972 -6.318 1.00 0.00 C ATOM 348 CG ASN A 26 -3.745 6.280 -6.898 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.669 6.334 -7.493 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.523 7.342 -6.726 1.00 0.00 N ATOM 0 H ASN A 26 -4.651 2.608 -5.682 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.556 3.794 -6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.940 4.508 -7.022 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.810 5.174 -5.406 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.236 8.249 -7.094 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.407 7.251 -6.226 1.00 0.00 H new ATOM 357 N VAL A 27 -2.691 4.947 -3.816 1.00 0.00 N ATOM 358 CA VAL A 27 -1.889 5.544 -2.756 1.00 0.00 C ATOM 359 C VAL A 27 -0.691 4.666 -2.412 1.00 0.00 C ATOM 360 O VAL A 27 0.439 5.147 -2.319 1.00 0.00 O ATOM 361 CB VAL A 27 -2.724 5.776 -1.482 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.862 6.373 -0.380 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.916 6.672 -1.783 1.00 0.00 C ATOM 0 H VAL A 27 -3.674 4.813 -3.577 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.536 6.505 -3.130 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.100 4.814 -1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.469 6.530 0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.045 5.690 -0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.454 7.327 -0.714 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.495 6.826 -0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.563 7.634 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.545 6.199 -2.537 1.00 0.00 H new ATOM 373 N HIS A 28 -0.945 3.375 -2.224 1.00 0.00 N ATOM 374 CA HIS A 28 0.113 2.428 -1.892 1.00 0.00 C ATOM 375 C HIS A 28 1.336 2.646 -2.777 1.00 0.00 C ATOM 376 O HIS A 28 2.472 2.450 -2.344 1.00 0.00 O ATOM 377 CB HIS A 28 -0.392 0.992 -2.044 1.00 0.00 C ATOM 378 CG HIS A 28 0.690 -0.038 -1.933 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.222 -0.443 -0.727 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.337 -0.748 -2.886 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.152 -1.356 -0.944 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.241 -1.560 -2.246 1.00 0.00 N ATOM 0 H HIS A 28 -1.874 2.961 -2.296 1.00 0.00 H new ATOM 0 HA HIS A 28 0.403 2.595 -0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.146 0.798 -1.282 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.883 0.889 -3.012 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.173 -0.687 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.740 -1.852 -0.185 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.877 -2.214 -2.702 1.00 0.00 H new ATOM 390 N LEU A 29 1.096 3.053 -4.019 1.00 0.00 N ATOM 391 CA LEU A 29 2.178 3.298 -4.966 1.00 0.00 C ATOM 392 C LEU A 29 2.930 4.578 -4.615 1.00 0.00 C ATOM 393 O LEU A 29 4.160 4.596 -4.576 1.00 0.00 O ATOM 394 CB LEU A 29 1.625 3.392 -6.389 1.00 0.00 C ATOM 395 CG LEU A 29 1.050 2.101 -6.972 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.086 2.409 -7.934 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.140 1.300 -7.670 1.00 0.00 C ATOM 0 H LEU A 29 0.162 3.220 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 29 2.875 2.462 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.845 4.153 -6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.423 3.740 -7.045 1.00 0.00 H new ATOM 0 HG LEU A 29 0.652 1.501 -6.154 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.483 1.478 -8.339 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.877 2.941 -7.405 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.286 3.030 -8.749 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.713 0.384 -8.079 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.567 1.894 -8.478 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.921 1.047 -6.953 1.00 0.00 H new ATOM 409 N ARG A 30 2.182 5.646 -4.357 1.00 0.00 N ATOM 410 CA ARG A 30 2.778 6.930 -4.008 1.00 0.00 C ATOM 411 C ARG A 30 3.973 6.739 -3.079 1.00 0.00 C ATOM 412 O ARG A 30 4.873 7.579 -3.026 1.00 0.00 O ATOM 413 CB ARG A 30 1.739 7.834 -3.342 1.00 0.00 C ATOM 414 CG ARG A 30 0.830 8.547 -4.329 1.00 0.00 C ATOM 415 CD ARG A 30 0.156 7.566 -5.275 1.00 0.00 C ATOM 416 NE ARG A 30 -0.808 8.225 -6.152 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.463 9.012 -7.164 1.00 0.00 C ATOM 418 NH1 ARG A 30 0.817 9.237 -7.426 1.00 0.00 N ATOM 419 NH2 ARG A 30 -1.399 9.576 -7.917 1.00 0.00 N ATOM 0 H ARG A 30 1.162 5.647 -4.383 1.00 0.00 H new ATOM 0 HA ARG A 30 3.126 7.403 -4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.129 7.235 -2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.254 8.577 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.071 9.110 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.410 9.268 -4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.913 7.067 -5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.350 6.793 -4.696 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.801 8.072 -5.977 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.539 8.805 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.080 9.842 -8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.385 9.405 -7.719 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.133 10.180 -8.694 1.00 0.00 H new ATOM 433 N LYS A 31 3.977 5.631 -2.347 1.00 0.00 N ATOM 434 CA LYS A 31 5.061 5.328 -1.420 1.00 0.00 C ATOM 435 C LYS A 31 6.190 4.586 -2.127 1.00 0.00 C ATOM 436 O LYS A 31 7.368 4.821 -1.854 1.00 0.00 O ATOM 437 CB LYS A 31 4.540 4.491 -0.249 1.00 0.00 C ATOM 438 CG LYS A 31 3.408 5.154 0.517 1.00 0.00 C ATOM 439 CD LYS A 31 2.578 4.135 1.278 1.00 0.00 C ATOM 440 CE LYS A 31 1.270 4.736 1.769 1.00 0.00 C ATOM 441 NZ LYS A 31 1.437 5.437 3.073 1.00 0.00 N ATOM 0 H LYS A 31 3.240 4.926 -2.378 1.00 0.00 H new ATOM 0 HA LYS A 31 5.453 6.271 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.197 3.528 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.363 4.290 0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.818 5.884 1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.769 5.700 -0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.368 3.281 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.149 3.761 2.128 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.891 5.437 1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.524 3.948 1.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.524 5.833 3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.775 4.763 3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.129 6.206 2.968 1.00 0.00 H new ATOM 455 N HIS A 32 5.824 3.689 -3.038 1.00 0.00 N ATOM 456 CA HIS A 32 6.807 2.914 -3.785 1.00 0.00 C ATOM 457 C HIS A 32 7.761 3.833 -4.544 1.00 0.00 C ATOM 458 O HIS A 32 8.973 3.614 -4.555 1.00 0.00 O ATOM 459 CB HIS A 32 6.107 1.969 -4.762 1.00 0.00 C ATOM 460 CG HIS A 32 5.824 0.615 -4.187 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.799 -0.183 -3.626 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.667 -0.080 -4.086 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.254 -1.311 -3.207 1.00 0.00 C ATOM 464 NE2 HIS A 32 4.961 -1.274 -3.474 1.00 0.00 N ATOM 0 H HIS A 32 4.854 3.482 -3.276 1.00 0.00 H new ATOM 0 HA HIS A 32 7.386 2.326 -3.073 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.169 2.422 -5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.727 1.855 -5.651 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.787 0.060 -3.547 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.694 0.244 -4.424 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.777 -2.125 -2.728 1.00 0.00 H new ATOM 472 N THR A 33 7.206 4.861 -5.177 1.00 0.00 N ATOM 473 CA THR A 33 8.006 5.811 -5.939 1.00 0.00 C ATOM 474 C THR A 33 8.701 6.808 -5.018 1.00 0.00 C ATOM 475 O THR A 33 9.864 7.152 -5.225 1.00 0.00 O ATOM 476 CB THR A 33 7.144 6.584 -6.955 1.00 0.00 C ATOM 477 OG1 THR A 33 7.958 7.509 -7.685 1.00 0.00 O ATOM 478 CG2 THR A 33 6.021 7.333 -6.253 1.00 0.00 C ATOM 0 H THR A 33 6.205 5.057 -5.177 1.00 0.00 H new ATOM 0 HA THR A 33 8.757 5.232 -6.476 1.00 0.00 H new ATOM 0 HB THR A 33 6.703 5.865 -7.646 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.403 7.995 -8.330 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.426 7.871 -6.991 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.386 6.623 -5.723 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.445 8.042 -5.542 1.00 0.00 H new