USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 CYS SG : rot 157:sc= 0.165 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= -0.768 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.514 K(o=-0.86,f=-6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.26 K(o=-0.86,f=-5.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 30:sc= 0.697 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -2.34 X(o=-2.3,f=-2.4) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.27 F(o=-2.1,f=-0.27) USER MOD Single : A 28 GLN : amide:sc= -0.0575 K(o=-0.057,f=-0.97) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.808 -8.470 -4.609 1.00 0.00 N ATOM 82 CA LYS A 9 -7.185 -7.066 -4.501 1.00 0.00 C ATOM 83 C LYS A 9 -6.835 -6.309 -5.778 1.00 0.00 C ATOM 84 O LYS A 9 -5.864 -6.621 -6.468 1.00 0.00 O ATOM 85 CB LYS A 9 -6.483 -6.419 -3.304 1.00 0.00 C ATOM 86 CG LYS A 9 -7.198 -6.646 -1.984 1.00 0.00 C ATOM 87 CD LYS A 9 -8.458 -5.803 -1.880 1.00 0.00 C ATOM 88 CE LYS A 9 -9.199 -6.067 -0.578 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.192 -7.167 -0.718 1.00 0.00 N ATOM 0 HA LYS A 9 -8.264 -7.016 -4.353 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.470 -6.814 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.396 -5.347 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.456 -7.701 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.528 -6.403 -1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.197 -4.747 -1.943 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.113 -6.020 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.482 -6.322 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.707 -5.157 -0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.676 -7.316 0.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.891 -6.913 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.704 -8.042 -0.998 1.00 0.00 H new ATOM 103 N PRO A 10 -7.643 -5.288 -6.102 1.00 0.00 N ATOM 104 CA PRO A 10 -7.438 -4.465 -7.298 1.00 0.00 C ATOM 105 C PRO A 10 -6.202 -3.579 -7.186 1.00 0.00 C ATOM 106 O PRO A 10 -5.694 -3.077 -8.188 1.00 0.00 O ATOM 107 CB PRO A 10 -8.706 -3.609 -7.361 1.00 0.00 C ATOM 108 CG PRO A 10 -9.189 -3.544 -5.953 1.00 0.00 C ATOM 109 CD PRO A 10 -8.819 -4.860 -5.327 1.00 0.00 C ATOM 0 HA PRO A 10 -7.273 -5.072 -8.188 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.493 -2.614 -7.753 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.454 -4.056 -8.016 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.726 -2.714 -5.419 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.267 -3.384 -5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.584 -4.749 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.632 -5.582 -5.399 1.00 0.00 H new ATOM 117 N TYR A 11 -5.723 -3.392 -5.961 1.00 0.00 N ATOM 118 CA TYR A 11 -4.547 -2.565 -5.719 1.00 0.00 C ATOM 119 C TYR A 11 -3.417 -3.389 -5.111 1.00 0.00 C ATOM 120 O TYR A 11 -3.586 -4.022 -4.069 1.00 0.00 O ATOM 121 CB TYR A 11 -4.899 -1.400 -4.791 1.00 0.00 C ATOM 122 CG TYR A 11 -6.069 -0.573 -5.275 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.902 0.390 -6.263 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.340 -0.753 -4.745 1.00 0.00 C ATOM 125 CE1 TYR A 11 -6.967 1.149 -6.708 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.411 0.000 -5.184 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.219 0.950 -6.166 1.00 0.00 C ATOM 128 OH TYR A 11 -9.284 1.703 -6.606 1.00 0.00 O ATOM 0 H TYR A 11 -6.131 -3.802 -5.121 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.209 -2.170 -6.677 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.127 -1.792 -3.800 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.027 -0.754 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.923 0.548 -6.690 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.494 -1.495 -3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.820 1.894 -7.476 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.393 -0.154 -4.761 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.094 1.437 -6.123 1.00 0.00 H new ATOM 138 N SER A 12 -2.263 -3.376 -5.770 1.00 0.00 N ATOM 139 CA SER A 12 -1.104 -4.125 -5.298 1.00 0.00 C ATOM 140 C SER A 12 0.180 -3.328 -5.507 1.00 0.00 C ATOM 141 O SER A 12 0.522 -2.964 -6.633 1.00 0.00 O ATOM 142 CB SER A 12 -1.008 -5.468 -6.025 1.00 0.00 C ATOM 143 OG SER A 12 -0.659 -5.288 -7.386 1.00 0.00 O ATOM 0 H SER A 12 -2.105 -2.855 -6.633 1.00 0.00 H new ATOM 0 HA SER A 12 -1.229 -4.306 -4.230 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.264 -6.097 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.962 -5.991 -5.957 1.00 0.00 H new ATOM 0 HG SER A 12 -0.111 -4.481 -7.479 1.00 0.00 H new ATOM 149 N CYS A 13 0.887 -3.059 -4.415 1.00 0.00 N ATOM 150 CA CYS A 13 2.133 -2.305 -4.475 1.00 0.00 C ATOM 151 C CYS A 13 3.219 -3.106 -5.187 1.00 0.00 C ATOM 152 O CYS A 13 3.494 -4.252 -4.832 1.00 0.00 O ATOM 153 CB CYS A 13 2.598 -1.934 -3.066 1.00 0.00 C ATOM 154 SG CYS A 13 3.778 -0.547 -3.013 1.00 0.00 S ATOM 0 H CYS A 13 0.618 -3.353 -3.476 1.00 0.00 H new ATOM 0 HA CYS A 13 1.949 -1.392 -5.041 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.727 -1.679 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.060 -2.808 -2.606 1.00 0.00 H new ATOM 0 HG CYS A 13 3.744 0.007 -1.837 1.00 0.00 H new ATOM 159 N ALA A 14 3.834 -2.493 -6.194 1.00 0.00 N ATOM 160 CA ALA A 14 4.892 -3.147 -6.954 1.00 0.00 C ATOM 161 C ALA A 14 6.241 -2.998 -6.259 1.00 0.00 C ATOM 162 O ALA A 14 7.290 -3.084 -6.896 1.00 0.00 O ATOM 163 CB ALA A 14 4.957 -2.579 -8.364 1.00 0.00 C ATOM 0 H ALA A 14 3.617 -1.545 -6.502 1.00 0.00 H new ATOM 0 HA ALA A 14 4.659 -4.210 -7.012 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.751 -3.076 -8.920 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.004 -2.743 -8.867 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.162 -1.510 -8.316 1.00 0.00 H new ATOM 169 N GLU A 15 6.205 -2.772 -4.949 1.00 0.00 N ATOM 170 CA GLU A 15 7.426 -2.609 -4.169 1.00 0.00 C ATOM 171 C GLU A 15 7.444 -3.567 -2.981 1.00 0.00 C ATOM 172 O GLU A 15 8.336 -4.406 -2.859 1.00 0.00 O ATOM 173 CB GLU A 15 7.554 -1.166 -3.677 1.00 0.00 C ATOM 174 CG GLU A 15 7.918 -0.179 -4.773 1.00 0.00 C ATOM 175 CD GLU A 15 8.381 1.157 -4.226 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.595 1.307 -3.975 1.00 0.00 O ATOM 177 OE2 GLU A 15 7.529 2.052 -4.049 1.00 0.00 O ATOM 0 H GLU A 15 5.344 -2.698 -4.407 1.00 0.00 H new ATOM 0 HA GLU A 15 8.273 -2.842 -4.814 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.611 -0.861 -3.223 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.312 -1.124 -2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.706 -0.606 -5.394 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.053 -0.023 -5.418 1.00 0.00 H new ATOM 184 N CYS A 16 6.452 -3.434 -2.106 1.00 0.00 N ATOM 185 CA CYS A 16 6.353 -4.285 -0.927 1.00 0.00 C ATOM 186 C CYS A 16 5.329 -5.396 -1.142 1.00 0.00 C ATOM 187 O CYS A 16 5.150 -6.265 -0.289 1.00 0.00 O ATOM 188 CB CYS A 16 5.968 -3.453 0.298 1.00 0.00 C ATOM 189 SG CYS A 16 4.360 -2.611 0.149 1.00 0.00 S ATOM 0 H CYS A 16 5.705 -2.744 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 16 7.328 -4.741 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.946 -4.103 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.742 -2.706 0.475 1.00 0.00 H new ATOM 0 HG CYS A 16 4.308 -1.972 -0.982 1.00 0.00 H new ATOM 194 N LYS A 17 4.660 -5.362 -2.290 1.00 0.00 N ATOM 195 CA LYS A 17 3.655 -6.365 -2.620 1.00 0.00 C ATOM 196 C LYS A 17 2.507 -6.336 -1.617 1.00 0.00 C ATOM 197 O LYS A 17 2.034 -7.381 -1.171 1.00 0.00 O ATOM 198 CB LYS A 17 4.286 -7.759 -2.649 1.00 0.00 C ATOM 199 CG LYS A 17 4.860 -8.139 -4.003 1.00 0.00 C ATOM 200 CD LYS A 17 3.767 -8.551 -4.975 1.00 0.00 C ATOM 201 CE LYS A 17 4.185 -8.311 -6.418 1.00 0.00 C ATOM 202 NZ LYS A 17 4.962 -9.455 -6.968 1.00 0.00 N ATOM 0 H LYS A 17 4.796 -4.650 -3.008 1.00 0.00 H new ATOM 0 HA LYS A 17 3.257 -6.132 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.078 -7.806 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.534 -8.495 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.415 -7.296 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.569 -8.958 -3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.532 -9.606 -4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.857 -7.990 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.298 -8.147 -7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.785 -7.403 -6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.228 -9.253 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.821 -9.596 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.380 -10.317 -6.937 1.00 0.00 H new ATOM 216 N GLU A 18 2.062 -5.133 -1.267 1.00 0.00 N ATOM 217 CA GLU A 18 0.969 -4.970 -0.316 1.00 0.00 C ATOM 218 C GLU A 18 -0.351 -4.726 -1.042 1.00 0.00 C ATOM 219 O GLU A 18 -0.413 -3.954 -2.000 1.00 0.00 O ATOM 220 CB GLU A 18 1.261 -3.810 0.637 1.00 0.00 C ATOM 221 CG GLU A 18 0.285 -3.715 1.798 1.00 0.00 C ATOM 222 CD GLU A 18 0.342 -4.926 2.709 1.00 0.00 C ATOM 223 OE1 GLU A 18 -0.382 -5.907 2.440 1.00 0.00 O ATOM 224 OE2 GLU A 18 1.113 -4.892 3.692 1.00 0.00 O ATOM 0 H GLU A 18 2.442 -4.258 -1.628 1.00 0.00 H new ATOM 0 HA GLU A 18 0.883 -5.891 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.271 -3.920 1.031 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.238 -2.876 0.076 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.502 -2.818 2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.727 -3.605 1.409 1.00 0.00 H new ATOM 231 N THR A 19 -1.406 -5.389 -0.580 1.00 0.00 N ATOM 232 CA THR A 19 -2.725 -5.246 -1.185 1.00 0.00 C ATOM 233 C THR A 19 -3.560 -4.209 -0.443 1.00 0.00 C ATOM 234 O THR A 19 -3.515 -4.123 0.784 1.00 0.00 O ATOM 235 CB THR A 19 -3.484 -6.586 -1.199 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.516 -7.146 0.118 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.829 -7.569 -2.158 1.00 0.00 C ATOM 0 H THR A 19 -1.373 -6.031 0.212 1.00 0.00 H new ATOM 0 HA THR A 19 -2.568 -4.915 -2.212 1.00 0.00 H new ATOM 0 HB THR A 19 -4.503 -6.397 -1.537 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.002 -7.997 0.100 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.383 -8.508 -2.151 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.834 -7.153 -3.165 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.801 -7.752 -1.846 1.00 0.00 H new ATOM 245 N PHE A 20 -4.324 -3.424 -1.195 1.00 0.00 N ATOM 246 CA PHE A 20 -5.171 -2.392 -0.608 1.00 0.00 C ATOM 247 C PHE A 20 -6.592 -2.478 -1.156 1.00 0.00 C ATOM 248 O PHE A 20 -6.801 -2.822 -2.319 1.00 0.00 O ATOM 249 CB PHE A 20 -4.588 -1.005 -0.887 1.00 0.00 C ATOM 250 CG PHE A 20 -3.195 -0.821 -0.356 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.097 -1.210 -1.106 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.985 -0.260 0.893 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.814 -1.043 -0.619 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.704 -0.090 1.385 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.618 -0.481 0.628 1.00 0.00 C ATOM 0 H PHE A 20 -4.374 -3.483 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.205 -2.555 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.584 -0.832 -1.963 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.239 -0.251 -0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.245 -1.649 -2.082 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.831 0.048 1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.034 -1.351 -1.212 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.553 0.348 2.361 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.383 -0.348 1.010 1.00 0.00 H new ATOM 265 N SER A 21 -7.567 -2.165 -0.308 1.00 0.00 N ATOM 266 CA SER A 21 -8.969 -2.211 -0.704 1.00 0.00 C ATOM 267 C SER A 21 -9.342 -0.982 -1.528 1.00 0.00 C ATOM 268 O SER A 21 -10.110 -1.073 -2.485 1.00 0.00 O ATOM 269 CB SER A 21 -9.867 -2.303 0.531 1.00 0.00 C ATOM 270 OG SER A 21 -11.235 -2.355 0.164 1.00 0.00 O ATOM 0 H SER A 21 -7.411 -1.877 0.658 1.00 0.00 H new ATOM 0 HA SER A 21 -9.118 -3.098 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.608 -3.191 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.693 -1.442 1.176 1.00 0.00 H new ATOM 0 HG SER A 21 -11.788 -2.415 0.971 1.00 0.00 H new ATOM 276 N ASP A 22 -8.792 0.166 -1.147 1.00 0.00 N ATOM 277 CA ASP A 22 -9.065 1.414 -1.850 1.00 0.00 C ATOM 278 C ASP A 22 -7.794 1.970 -2.483 1.00 0.00 C ATOM 279 O ASP A 22 -6.688 1.538 -2.161 1.00 0.00 O ATOM 280 CB ASP A 22 -9.664 2.444 -0.891 1.00 0.00 C ATOM 281 CG ASP A 22 -10.481 3.499 -1.611 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.051 3.184 -2.676 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.551 4.640 -1.108 1.00 0.00 O ATOM 0 H ASP A 22 -8.155 0.258 -0.356 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.784 1.206 -2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.295 1.934 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.861 2.928 -0.334 1.00 0.00 H new ATOM 288 N ASN A 23 -7.960 2.930 -3.387 1.00 0.00 N ATOM 289 CA ASN A 23 -6.825 3.544 -4.068 1.00 0.00 C ATOM 290 C ASN A 23 -6.107 4.527 -3.148 1.00 0.00 C ATOM 291 O ASN A 23 -4.887 4.474 -2.998 1.00 0.00 O ATOM 292 CB ASN A 23 -7.292 4.262 -5.335 1.00 0.00 C ATOM 293 CG ASN A 23 -6.418 5.453 -5.681 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.594 6.544 -5.139 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.469 5.247 -6.587 1.00 0.00 N ATOM 0 H ASN A 23 -8.869 3.300 -3.665 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.126 2.754 -4.343 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.291 3.560 -6.169 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.321 4.596 -5.201 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.850 6.010 -6.859 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.360 4.326 -7.010 1.00 0.00 H new ATOM 302 N ASN A 24 -6.873 5.424 -2.535 1.00 0.00 N ATOM 303 CA ASN A 24 -6.310 6.419 -1.630 1.00 0.00 C ATOM 304 C ASN A 24 -5.195 5.814 -0.782 1.00 0.00 C ATOM 305 O ASN A 24 -4.057 6.283 -0.809 1.00 0.00 O ATOM 306 CB ASN A 24 -7.402 6.991 -0.724 1.00 0.00 C ATOM 307 CG ASN A 24 -6.930 8.202 0.057 1.00 0.00 C ATOM 308 OD1 ASN A 24 -6.034 7.979 1.011 1.00 0.00 O flip ATOM 309 ND2 ASN A 24 -7.366 9.326 -0.196 1.00 0.00 N flip ATOM 0 H ASN A 24 -7.885 5.482 -2.649 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.888 7.224 -2.232 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.265 7.267 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.734 6.220 -0.028 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.054 9.451 -0.938 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.039 10.132 0.337 1.00 0.00 H new ATOM 316 N ARG A 25 -5.530 4.770 -0.031 1.00 0.00 N ATOM 317 CA ARG A 25 -4.558 4.102 0.825 1.00 0.00 C ATOM 318 C ARG A 25 -3.290 3.763 0.047 1.00 0.00 C ATOM 319 O ARG A 25 -2.177 3.992 0.523 1.00 0.00 O ATOM 320 CB ARG A 25 -5.161 2.827 1.418 1.00 0.00 C ATOM 321 CG ARG A 25 -6.303 3.086 2.387 1.00 0.00 C ATOM 322 CD ARG A 25 -6.664 1.834 3.171 1.00 0.00 C ATOM 323 NE ARG A 25 -7.996 1.924 3.763 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.281 2.676 4.820 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.332 3.399 5.399 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.517 2.705 5.301 1.00 0.00 N ATOM 0 H ARG A 25 -6.467 4.369 0.002 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.296 4.783 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.521 2.194 0.607 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.378 2.271 1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.022 3.881 3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.176 3.436 1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.618 0.967 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.927 1.674 3.958 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.749 1.380 3.342 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.380 3.379 5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.554 3.976 6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.249 2.149 4.859 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.735 3.283 6.113 1.00 0.00 H new ATOM 340 N LEU A 26 -3.465 3.217 -1.151 1.00 0.00 N ATOM 341 CA LEU A 26 -2.335 2.846 -1.996 1.00 0.00 C ATOM 342 C LEU A 26 -1.529 4.077 -2.397 1.00 0.00 C ATOM 343 O LEU A 26 -0.327 4.155 -2.142 1.00 0.00 O ATOM 344 CB LEU A 26 -2.827 2.114 -3.246 1.00 0.00 C ATOM 345 CG LEU A 26 -1.754 1.742 -4.271 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.990 0.507 -3.820 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.381 1.515 -5.639 1.00 0.00 C ATOM 0 H LEU A 26 -4.379 3.021 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.687 2.181 -1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.334 1.201 -2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.572 2.739 -3.739 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.050 2.570 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.231 0.258 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.510 0.706 -2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.681 -0.329 -3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.604 1.251 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.107 0.705 -5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.882 2.426 -5.965 1.00 0.00 H new ATOM 359 N VAL A 27 -2.198 5.038 -3.026 1.00 0.00 N ATOM 360 CA VAL A 27 -1.545 6.267 -3.460 1.00 0.00 C ATOM 361 C VAL A 27 -0.739 6.890 -2.326 1.00 0.00 C ATOM 362 O VAL A 27 0.451 7.165 -2.476 1.00 0.00 O ATOM 363 CB VAL A 27 -2.569 7.296 -3.973 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.877 8.597 -4.349 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.342 6.733 -5.157 1.00 0.00 C ATOM 0 H VAL A 27 -3.193 4.989 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.873 5.998 -4.275 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.278 7.508 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.617 9.312 -4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.373 9.007 -3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.145 8.406 -5.134 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.061 7.473 -5.507 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.649 6.492 -5.963 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.870 5.830 -4.850 1.00 0.00 H new ATOM 375 N GLN A 28 -1.396 7.110 -1.192 1.00 0.00 N ATOM 376 CA GLN A 28 -0.740 7.702 -0.032 1.00 0.00 C ATOM 377 C GLN A 28 0.375 6.798 0.483 1.00 0.00 C ATOM 378 O GLN A 28 1.435 7.273 0.892 1.00 0.00 O ATOM 379 CB GLN A 28 -1.758 7.959 1.080 1.00 0.00 C ATOM 380 CG GLN A 28 -2.794 9.014 0.725 1.00 0.00 C ATOM 381 CD GLN A 28 -2.327 10.421 1.042 1.00 0.00 C ATOM 382 OE1 GLN A 28 -1.659 10.653 2.051 1.00 0.00 O ATOM 383 NE2 GLN A 28 -2.675 11.369 0.180 1.00 0.00 N ATOM 0 H GLN A 28 -2.381 6.887 -1.052 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.301 8.651 -0.340 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.269 7.025 1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.229 8.270 1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.029 8.944 -0.337 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.716 8.810 1.270 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.229 11.132 -0.643 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.388 12.335 0.341 1.00 0.00 H new ATOM 392 N HIS A 29 0.129 5.492 0.461 1.00 0.00 N ATOM 393 CA HIS A 29 1.113 4.521 0.925 1.00 0.00 C ATOM 394 C HIS A 29 2.404 4.626 0.118 1.00 0.00 C ATOM 395 O HIS A 29 3.497 4.662 0.682 1.00 0.00 O ATOM 396 CB HIS A 29 0.550 3.103 0.824 1.00 0.00 C ATOM 397 CG HIS A 29 1.601 2.037 0.855 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.315 1.717 1.990 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.056 1.214 -0.119 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.165 0.744 1.713 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.028 0.421 0.440 1.00 0.00 N ATOM 0 H HIS A 29 -0.743 5.082 0.127 1.00 0.00 H new ATOM 0 HA HIS A 29 1.338 4.741 1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.147 2.938 1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.020 3.012 -0.101 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.204 2.162 2.901 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.718 1.186 -1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.855 0.290 2.409 1.00 0.00 H new ATOM 409 N GLN A 30 2.268 4.676 -1.203 1.00 0.00 N ATOM 410 CA GLN A 30 3.424 4.776 -2.086 1.00 0.00 C ATOM 411 C GLN A 30 4.306 5.957 -1.696 1.00 0.00 C ATOM 412 O GLN A 30 5.526 5.914 -1.856 1.00 0.00 O ATOM 413 CB GLN A 30 2.970 4.921 -3.540 1.00 0.00 C ATOM 414 CG GLN A 30 2.288 3.679 -4.091 1.00 0.00 C ATOM 415 CD GLN A 30 1.894 3.827 -5.547 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.927 4.926 -6.102 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.520 2.719 -6.175 1.00 0.00 N ATOM 0 H GLN A 30 1.370 4.649 -1.685 1.00 0.00 H new ATOM 0 HA GLN A 30 4.008 3.861 -1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.285 5.765 -3.616 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.835 5.156 -4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.956 2.825 -3.985 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.399 3.464 -3.498 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.508 1.829 -5.676 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.245 2.757 -7.157 1.00 0.00 H new ATOM 426 N LYS A 31 3.681 7.012 -1.184 1.00 0.00 N ATOM 427 CA LYS A 31 4.409 8.206 -0.770 1.00 0.00 C ATOM 428 C LYS A 31 5.287 7.915 0.443 1.00 0.00 C ATOM 429 O LYS A 31 6.313 8.563 0.647 1.00 0.00 O ATOM 430 CB LYS A 31 3.430 9.337 -0.444 1.00 0.00 C ATOM 431 CG LYS A 31 2.696 9.874 -1.660 1.00 0.00 C ATOM 432 CD LYS A 31 2.259 11.315 -1.456 1.00 0.00 C ATOM 433 CE LYS A 31 1.486 11.839 -2.657 1.00 0.00 C ATOM 434 NZ LYS A 31 1.008 13.233 -2.444 1.00 0.00 N ATOM 0 H LYS A 31 2.672 7.065 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 31 5.051 8.514 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.700 8.977 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.975 10.153 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.343 9.809 -2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.823 9.253 -1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.637 11.385 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.135 11.941 -1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.122 11.804 -3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.633 11.189 -2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.486 13.553 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.381 13.262 -1.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.823 13.859 -2.283 1.00 0.00 H new ATOM 448 N MET A 32 4.878 6.936 1.243 1.00 0.00 N ATOM 449 CA MET A 32 5.630 6.557 2.434 1.00 0.00 C ATOM 450 C MET A 32 6.904 5.808 2.057 1.00 0.00 C ATOM 451 O MET A 32 7.884 5.815 2.802 1.00 0.00 O ATOM 452 CB MET A 32 4.768 5.691 3.354 1.00 0.00 C ATOM 453 CG MET A 32 5.576 4.797 4.280 1.00 0.00 C ATOM 454 SD MET A 32 6.479 5.728 5.532 1.00 0.00 S ATOM 455 CE MET A 32 5.489 5.388 6.986 1.00 0.00 C ATOM 0 H MET A 32 4.030 6.391 1.088 1.00 0.00 H new ATOM 0 HA MET A 32 5.909 7.469 2.962 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.128 6.338 3.954 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.111 5.070 2.745 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.907 4.090 4.771 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.281 4.212 3.690 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.921 5.897 7.848 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.472 5.746 6.826 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.471 4.314 7.171 1.00 0.00 H new ATOM 465 N HIS A 33 6.883 5.161 0.896 1.00 0.00 N ATOM 466 CA HIS A 33 8.037 4.406 0.420 1.00 0.00 C ATOM 467 C HIS A 33 9.209 5.336 0.123 1.00 0.00 C ATOM 468 O HIS A 33 10.367 4.987 0.356 1.00 0.00 O ATOM 469 CB HIS A 33 7.671 3.611 -0.834 1.00 0.00 C ATOM 470 CG HIS A 33 7.152 2.237 -0.541 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.969 1.180 -0.199 1.00 0.00 N ATOM 472 CD2 HIS A 33 5.889 1.749 -0.539 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.232 0.102 -0.002 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.966 0.421 -0.201 1.00 0.00 N ATOM 0 H HIS A 33 6.080 5.144 0.268 1.00 0.00 H new ATOM 0 HA HIS A 33 8.336 3.713 1.206 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.918 4.163 -1.397 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.551 3.530 -1.473 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.988 2.302 -0.762 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.602 -0.874 0.275 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.174 -0.216 -0.117 1.00 0.00 H new