USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 178:sc= -0.727 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -0.927 USER MOD Set 1.3: A 22 TYR OH : rot 9:sc= -0.407 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.8! K(o=-8.1!,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.24! C(o=-8.1!,f=-13!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-0.00209 (180deg=-0.132) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.195 K(o=-0.19,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -1.01 K(o=-1,f=-2.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 32 GLN : amide:sc= -0.72 K(o=-0.72,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.976 -9.571 0.881 1.00 0.00 N ATOM 103 CA LYS A 11 -3.684 -8.299 0.959 1.00 0.00 C ATOM 104 C LYS A 11 -4.377 -7.980 -0.363 1.00 0.00 C ATOM 105 O LYS A 11 -3.869 -8.277 -1.444 1.00 0.00 O ATOM 106 CB LYS A 11 -2.714 -7.173 1.323 1.00 0.00 C ATOM 107 CG LYS A 11 -2.394 -7.101 2.806 1.00 0.00 C ATOM 108 CD LYS A 11 -1.187 -7.955 3.158 1.00 0.00 C ATOM 109 CE LYS A 11 -1.085 -8.185 4.658 1.00 0.00 C ATOM 110 NZ LYS A 11 0.236 -8.752 5.044 1.00 0.00 N ATOM 0 HA LYS A 11 -4.443 -8.382 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.787 -7.309 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.140 -6.221 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.203 -6.066 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.257 -7.434 3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.257 -8.915 2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.279 -7.469 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.242 -7.242 5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.878 -8.862 4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.265 -8.894 6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.376 -9.664 4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.991 -8.094 4.764 1.00 0.00 H new ATOM 124 N PRO A 12 -5.563 -7.360 -0.276 1.00 0.00 N ATOM 125 CA PRO A 12 -6.349 -6.986 -1.455 1.00 0.00 C ATOM 126 C PRO A 12 -5.704 -5.852 -2.246 1.00 0.00 C ATOM 127 O PRO A 12 -6.098 -5.569 -3.377 1.00 0.00 O ATOM 128 CB PRO A 12 -7.684 -6.531 -0.861 1.00 0.00 C ATOM 129 CG PRO A 12 -7.353 -6.090 0.523 1.00 0.00 C ATOM 130 CD PRO A 12 -6.228 -6.976 0.981 1.00 0.00 C ATOM 0 HA PRO A 12 -6.440 -7.810 -2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.119 -5.718 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.411 -7.343 -0.854 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.055 -5.042 0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.217 -6.185 1.180 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.548 -6.449 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.597 -7.847 1.523 1.00 0.00 H new ATOM 138 N PHE A 13 -4.710 -5.208 -1.643 1.00 0.00 N ATOM 139 CA PHE A 13 -4.010 -4.105 -2.292 1.00 0.00 C ATOM 140 C PHE A 13 -2.503 -4.342 -2.292 1.00 0.00 C ATOM 141 O PHE A 13 -1.937 -4.816 -1.307 1.00 0.00 O ATOM 142 CB PHE A 13 -4.330 -2.785 -1.586 1.00 0.00 C ATOM 143 CG PHE A 13 -5.771 -2.655 -1.182 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.771 -2.603 -2.139 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.125 -2.585 0.156 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.098 -2.485 -1.770 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.450 -2.466 0.531 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.438 -2.415 -0.433 1.00 0.00 C ATOM 0 H PHE A 13 -4.371 -5.430 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.351 -4.049 -3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.703 -2.695 -0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.070 -1.957 -2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.511 -2.655 -3.186 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.357 -2.624 0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.868 -2.448 -2.526 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.713 -2.413 1.577 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.474 -2.321 -0.142 1.00 0.00 H new ATOM 158 N LYS A 14 -1.858 -4.008 -3.405 1.00 0.00 N ATOM 159 CA LYS A 14 -0.417 -4.183 -3.536 1.00 0.00 C ATOM 160 C LYS A 14 0.173 -3.149 -4.490 1.00 0.00 C ATOM 161 O LYS A 14 -0.480 -2.728 -5.446 1.00 0.00 O ATOM 162 CB LYS A 14 -0.097 -5.594 -4.036 1.00 0.00 C ATOM 163 CG LYS A 14 1.391 -5.886 -4.121 1.00 0.00 C ATOM 164 CD LYS A 14 1.654 -7.323 -4.540 1.00 0.00 C ATOM 165 CE LYS A 14 3.039 -7.783 -4.112 1.00 0.00 C ATOM 166 NZ LYS A 14 4.064 -7.506 -5.157 1.00 0.00 N ATOM 0 H LYS A 14 -2.311 -3.614 -4.230 1.00 0.00 H new ATOM 0 HA LYS A 14 0.031 -4.042 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.564 -6.321 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.543 -5.731 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.856 -5.207 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.856 -5.697 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.900 -7.975 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.558 -7.411 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.319 -7.280 -3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.017 -8.852 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.994 -7.834 -4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.811 -8.007 -6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.104 -6.483 -5.342 1.00 0.00 H new ATOM 180 N CYS A 15 1.410 -2.743 -4.224 1.00 0.00 N ATOM 181 CA CYS A 15 2.088 -1.759 -5.059 1.00 0.00 C ATOM 182 C CYS A 15 2.976 -2.443 -6.094 1.00 0.00 C ATOM 183 O CYS A 15 3.648 -3.430 -5.796 1.00 0.00 O ATOM 184 CB CYS A 15 2.927 -0.817 -4.194 1.00 0.00 C ATOM 185 SG CYS A 15 4.261 0.033 -5.097 1.00 0.00 S ATOM 0 H CYS A 15 1.963 -3.080 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 15 1.328 -1.180 -5.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.271 -0.069 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.364 -1.387 -3.374 1.00 0.00 H new ATOM 0 HG CYS A 15 4.886 0.839 -4.291 1.00 0.00 H new ATOM 190 N GLY A 16 2.975 -1.910 -7.312 1.00 0.00 N ATOM 191 CA GLY A 16 3.784 -2.481 -8.373 1.00 0.00 C ATOM 192 C GLY A 16 5.123 -1.786 -8.519 1.00 0.00 C ATOM 193 O GLY A 16 6.068 -2.354 -9.066 1.00 0.00 O ATOM 0 H GLY A 16 2.428 -1.093 -7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.948 -3.540 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.240 -2.416 -9.315 1.00 0.00 H new ATOM 197 N GLU A 17 5.204 -0.552 -8.031 1.00 0.00 N ATOM 198 CA GLU A 17 6.437 0.222 -8.113 1.00 0.00 C ATOM 199 C GLU A 17 7.588 -0.515 -7.434 1.00 0.00 C ATOM 200 O GLU A 17 8.564 -0.895 -8.080 1.00 0.00 O ATOM 201 CB GLU A 17 6.246 1.597 -7.470 1.00 0.00 C ATOM 202 CG GLU A 17 5.125 2.411 -8.094 1.00 0.00 C ATOM 203 CD GLU A 17 5.418 2.804 -9.529 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.070 3.848 -9.737 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.996 2.066 -10.444 1.00 0.00 O ATOM 0 H GLU A 17 4.431 -0.067 -7.575 1.00 0.00 H new ATOM 0 HA GLU A 17 6.684 0.353 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.041 1.466 -6.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.177 2.158 -7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.201 1.834 -8.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.961 3.311 -7.501 1.00 0.00 H new ATOM 212 N CYS A 18 7.466 -0.712 -6.125 1.00 0.00 N ATOM 213 CA CYS A 18 8.494 -1.401 -5.356 1.00 0.00 C ATOM 214 C CYS A 18 8.045 -2.812 -4.990 1.00 0.00 C ATOM 215 O CYS A 18 8.809 -3.769 -5.110 1.00 0.00 O ATOM 216 CB CYS A 18 8.825 -0.613 -4.087 1.00 0.00 C ATOM 217 SG CYS A 18 7.453 -0.518 -2.892 1.00 0.00 S ATOM 0 H CYS A 18 6.664 -0.404 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 18 9.389 -1.473 -5.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.685 -1.073 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.120 0.398 -4.367 1.00 0.00 H new ATOM 0 HG CYS A 18 6.335 -0.333 -3.529 1.00 0.00 H new ATOM 222 N GLY A 19 6.799 -2.933 -4.541 1.00 0.00 N ATOM 223 CA GLY A 19 6.270 -4.231 -4.164 1.00 0.00 C ATOM 224 C GLY A 19 5.775 -4.261 -2.731 1.00 0.00 C ATOM 225 O GLY A 19 5.838 -5.295 -2.066 1.00 0.00 O ATOM 0 H GLY A 19 6.147 -2.156 -4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.451 -4.495 -4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.044 -4.987 -4.294 1.00 0.00 H new ATOM 229 N LYS A 20 5.281 -3.123 -2.254 1.00 0.00 N ATOM 230 CA LYS A 20 4.774 -3.021 -0.891 1.00 0.00 C ATOM 231 C LYS A 20 3.257 -3.178 -0.862 1.00 0.00 C ATOM 232 O LYS A 20 2.538 -2.492 -1.589 1.00 0.00 O ATOM 233 CB LYS A 20 5.169 -1.677 -0.276 1.00 0.00 C ATOM 234 CG LYS A 20 6.549 -1.681 0.359 1.00 0.00 C ATOM 235 CD LYS A 20 6.768 -0.453 1.226 1.00 0.00 C ATOM 236 CE LYS A 20 8.161 -0.442 1.837 1.00 0.00 C ATOM 237 NZ LYS A 20 8.365 -1.583 2.773 1.00 0.00 N ATOM 0 H LYS A 20 5.221 -2.258 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 20 5.217 -3.826 -0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.136 -0.909 -1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.432 -1.401 0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.670 -2.580 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.309 -1.717 -0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.625 0.446 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.021 -0.429 2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.906 -0.486 1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.317 0.497 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.246 -1.441 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.564 -1.637 3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.427 -2.469 2.232 1.00 0.00 H new ATOM 251 N SER A 21 2.776 -4.085 -0.017 1.00 0.00 N ATOM 252 CA SER A 21 1.344 -4.333 0.104 1.00 0.00 C ATOM 253 C SER A 21 0.797 -3.737 1.398 1.00 0.00 C ATOM 254 O SER A 21 1.536 -3.534 2.362 1.00 0.00 O ATOM 255 CB SER A 21 1.060 -5.835 0.061 1.00 0.00 C ATOM 256 OG SER A 21 1.729 -6.512 1.111 1.00 0.00 O ATOM 0 H SER A 21 3.357 -4.660 0.593 1.00 0.00 H new ATOM 0 HA SER A 21 0.844 -3.852 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.013 -6.007 0.139 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.379 -6.241 -0.899 1.00 0.00 H new ATOM 0 HG SER A 21 1.529 -7.470 1.062 1.00 0.00 H new ATOM 262 N TYR A 22 -0.502 -3.461 1.412 1.00 0.00 N ATOM 263 CA TYR A 22 -1.149 -2.886 2.586 1.00 0.00 C ATOM 264 C TYR A 22 -2.585 -3.385 2.715 1.00 0.00 C ATOM 265 O TYR A 22 -3.364 -3.320 1.765 1.00 0.00 O ATOM 266 CB TYR A 22 -1.132 -1.359 2.507 1.00 0.00 C ATOM 267 CG TYR A 22 0.259 -0.769 2.466 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.976 -0.709 1.278 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.858 -0.272 3.618 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.248 -0.172 1.237 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.129 0.268 3.586 1.00 0.00 C ATOM 272 CZ TYR A 22 2.820 0.315 2.393 1.00 0.00 C ATOM 273 OH TYR A 22 4.086 0.852 2.356 1.00 0.00 O ATOM 0 H TYR A 22 -1.128 -3.626 0.624 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.593 -3.203 3.468 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.677 -1.044 1.617 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.664 -0.953 3.367 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.531 -1.089 0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.320 -0.309 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.791 -0.134 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.579 0.651 4.490 1.00 0.00 H new ATOM 0 HH TYR A 22 4.376 0.942 1.424 1.00 0.00 H new ATOM 283 N ASN A 23 -2.928 -3.882 3.899 1.00 0.00 N ATOM 284 CA ASN A 23 -4.270 -4.391 4.154 1.00 0.00 C ATOM 285 C ASN A 23 -5.322 -3.328 3.854 1.00 0.00 C ATOM 286 O ASN A 23 -6.426 -3.642 3.410 1.00 0.00 O ATOM 287 CB ASN A 23 -4.395 -4.853 5.608 1.00 0.00 C ATOM 288 CG ASN A 23 -5.691 -5.595 5.870 1.00 0.00 C ATOM 289 OD1 ASN A 23 -6.473 -5.845 4.952 1.00 0.00 O ATOM 290 ND2 ASN A 23 -5.925 -5.951 7.127 1.00 0.00 N ATOM 0 H ASN A 23 -2.295 -3.943 4.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.440 -5.241 3.493 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.553 -5.500 5.854 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.335 -3.987 6.268 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.781 -6.453 7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.249 -5.723 7.856 1.00 0.00 H new ATOM 297 N GLN A 24 -4.971 -2.070 4.100 1.00 0.00 N ATOM 298 CA GLN A 24 -5.885 -0.961 3.856 1.00 0.00 C ATOM 299 C GLN A 24 -5.552 -0.259 2.544 1.00 0.00 C ATOM 300 O GLN A 24 -4.480 -0.463 1.974 1.00 0.00 O ATOM 301 CB GLN A 24 -5.826 0.040 5.012 1.00 0.00 C ATOM 302 CG GLN A 24 -6.685 -0.356 6.203 1.00 0.00 C ATOM 303 CD GLN A 24 -6.398 -1.763 6.688 1.00 0.00 C ATOM 304 OE1 GLN A 24 -5.297 -2.060 7.152 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.390 -2.640 6.582 1.00 0.00 N ATOM 0 H GLN A 24 -4.061 -1.794 4.468 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.895 -1.365 3.785 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.791 0.144 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.147 1.018 4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.515 0.347 7.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.737 -0.278 5.929 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.287 -2.351 6.191 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.255 -3.603 6.891 1.00 0.00 H new ATOM 314 N ARG A 25 -6.477 0.568 2.069 1.00 0.00 N ATOM 315 CA ARG A 25 -6.282 1.299 0.823 1.00 0.00 C ATOM 316 C ARG A 25 -5.522 2.599 1.068 1.00 0.00 C ATOM 317 O ARG A 25 -4.501 2.863 0.432 1.00 0.00 O ATOM 318 CB ARG A 25 -7.631 1.600 0.167 1.00 0.00 C ATOM 319 CG ARG A 25 -8.414 0.355 -0.215 1.00 0.00 C ATOM 320 CD ARG A 25 -9.780 0.708 -0.781 1.00 0.00 C ATOM 321 NE ARG A 25 -9.742 0.892 -2.230 1.00 0.00 N ATOM 322 CZ ARG A 25 -10.788 1.284 -2.949 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.948 1.533 -2.356 1.00 0.00 N ATOM 324 NH2 ARG A 25 -10.675 1.429 -4.263 1.00 0.00 N ATOM 0 H ARG A 25 -7.370 0.749 2.528 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.691 0.674 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.231 2.201 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.465 2.203 -0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.851 -0.219 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.535 -0.283 0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.490 -0.082 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.143 1.621 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.864 0.709 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.038 1.424 -1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.750 1.834 -2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.784 1.239 -4.722 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.479 1.730 -4.814 1.00 0.00 H new ATOM 338 N VAL A 26 -6.027 3.408 1.994 1.00 0.00 N ATOM 339 CA VAL A 26 -5.396 4.680 2.324 1.00 0.00 C ATOM 340 C VAL A 26 -3.903 4.503 2.580 1.00 0.00 C ATOM 341 O VAL A 26 -3.134 5.463 2.518 1.00 0.00 O ATOM 342 CB VAL A 26 -6.046 5.325 3.563 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.089 4.336 4.718 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.298 6.589 3.959 1.00 0.00 C ATOM 0 H VAL A 26 -6.871 3.205 2.529 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.539 5.336 1.465 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.071 5.600 3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.551 4.809 5.585 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.672 3.462 4.427 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.075 4.028 4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.770 7.032 4.836 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.262 6.341 4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.325 7.301 3.134 1.00 0.00 H new ATOM 354 N HIS A 27 -3.500 3.270 2.869 1.00 0.00 N ATOM 355 CA HIS A 27 -2.099 2.966 3.134 1.00 0.00 C ATOM 356 C HIS A 27 -1.325 2.791 1.831 1.00 0.00 C ATOM 357 O HIS A 27 -0.157 3.169 1.735 1.00 0.00 O ATOM 358 CB HIS A 27 -1.981 1.701 3.985 1.00 0.00 C ATOM 359 CG HIS A 27 -1.992 1.968 5.459 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.310 1.188 6.370 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.605 2.936 6.179 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.506 1.664 7.586 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.288 2.725 7.498 1.00 0.00 N ATOM 0 H HIS A 27 -4.124 2.465 2.926 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.669 3.804 3.682 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.804 1.030 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.058 1.183 3.725 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.228 3.727 5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.096 1.255 8.498 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.605 3.295 8.282 1.00 0.00 H new ATOM 371 N LEU A 28 -1.982 2.214 0.831 1.00 0.00 N ATOM 372 CA LEU A 28 -1.356 1.987 -0.467 1.00 0.00 C ATOM 373 C LEU A 28 -1.174 3.301 -1.220 1.00 0.00 C ATOM 374 O LEU A 28 -0.059 3.667 -1.591 1.00 0.00 O ATOM 375 CB LEU A 28 -2.199 1.020 -1.300 1.00 0.00 C ATOM 376 CG LEU A 28 -1.679 0.716 -2.705 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.309 0.060 -2.636 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.660 -0.172 -3.456 1.00 0.00 C ATOM 0 H LEU A 28 -2.949 1.895 0.894 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.373 1.548 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.283 0.080 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.205 1.429 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.582 1.656 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.045 -0.149 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.391 0.731 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.380 -0.872 -2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.274 -0.378 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.789 -1.110 -2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.621 0.335 -3.537 1.00 0.00 H new ATOM 390 N THR A 29 -2.278 4.008 -1.442 1.00 0.00 N ATOM 391 CA THR A 29 -2.241 5.281 -2.150 1.00 0.00 C ATOM 392 C THR A 29 -1.249 6.241 -1.504 1.00 0.00 C ATOM 393 O THR A 29 -0.500 6.931 -2.194 1.00 0.00 O ATOM 394 CB THR A 29 -3.631 5.944 -2.186 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.644 7.001 -3.152 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.003 6.496 -0.818 1.00 0.00 C ATOM 0 H THR A 29 -3.209 3.720 -1.141 1.00 0.00 H new ATOM 0 HA THR A 29 -1.922 5.066 -3.170 1.00 0.00 H new ATOM 0 HB THR A 29 -4.363 5.187 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.531 7.417 -3.170 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.988 6.959 -0.868 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.020 5.684 -0.091 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.267 7.240 -0.514 1.00 0.00 H new ATOM 404 N GLN A 30 -1.249 6.278 -0.175 1.00 0.00 N ATOM 405 CA GLN A 30 -0.347 7.154 0.564 1.00 0.00 C ATOM 406 C GLN A 30 1.103 6.721 0.382 1.00 0.00 C ATOM 407 O GLN A 30 2.011 7.553 0.352 1.00 0.00 O ATOM 408 CB GLN A 30 -0.709 7.157 2.050 1.00 0.00 C ATOM 409 CG GLN A 30 -1.838 8.113 2.400 1.00 0.00 C ATOM 410 CD GLN A 30 -1.853 8.485 3.870 1.00 0.00 C ATOM 411 OE1 GLN A 30 -2.118 7.646 4.732 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.568 9.748 4.164 1.00 0.00 N ATOM 0 H GLN A 30 -1.863 5.712 0.411 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.457 8.164 0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.993 6.148 2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.175 7.424 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.741 9.018 1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.791 7.656 2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.354 10.410 3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.563 10.057 5.136 1.00 0.00 H new ATOM 421 N HIS A 31 1.315 5.414 0.262 1.00 0.00 N ATOM 422 CA HIS A 31 2.657 4.871 0.083 1.00 0.00 C ATOM 423 C HIS A 31 3.216 5.245 -1.287 1.00 0.00 C ATOM 424 O HIS A 31 4.420 5.453 -1.439 1.00 0.00 O ATOM 425 CB HIS A 31 2.639 3.350 0.240 1.00 0.00 C ATOM 426 CG HIS A 31 3.730 2.656 -0.515 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.054 2.696 -0.131 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.688 1.901 -1.637 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.779 1.996 -0.985 1.00 0.00 C ATOM 430 NE2 HIS A 31 4.974 1.503 -1.909 1.00 0.00 N ATOM 0 H HIS A 31 0.575 4.712 0.285 1.00 0.00 H new ATOM 0 HA HIS A 31 3.302 5.301 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.726 3.101 1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.675 2.970 -0.099 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.417 3.189 0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.807 1.657 -2.212 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.848 1.851 -0.936 1.00 0.00 H new ATOM 438 N GLN A 32 2.335 5.328 -2.278 1.00 0.00 N ATOM 439 CA GLN A 32 2.743 5.675 -3.634 1.00 0.00 C ATOM 440 C GLN A 32 3.356 7.071 -3.678 1.00 0.00 C ATOM 441 O GLN A 32 3.973 7.458 -4.670 1.00 0.00 O ATOM 442 CB GLN A 32 1.546 5.601 -4.584 1.00 0.00 C ATOM 443 CG GLN A 32 0.972 4.201 -4.731 1.00 0.00 C ATOM 444 CD GLN A 32 -0.350 4.188 -5.473 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.166 5.098 -5.328 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.569 3.152 -6.274 1.00 0.00 N ATOM 0 H GLN A 32 1.335 5.160 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 32 3.497 4.956 -3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.764 6.269 -4.223 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.849 5.966 -5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.688 3.573 -5.261 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.834 3.763 -3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.135 2.420 -6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.441 3.089 -6.799 1.00 0.00 H new ATOM 455 N ARG A 33 3.180 7.823 -2.596 1.00 0.00 N ATOM 456 CA ARG A 33 3.714 9.177 -2.511 1.00 0.00 C ATOM 457 C ARG A 33 5.229 9.176 -2.693 1.00 0.00 C ATOM 458 O ARG A 33 5.841 10.224 -2.896 1.00 0.00 O ATOM 459 CB ARG A 33 3.352 9.808 -1.165 1.00 0.00 C ATOM 460 CG ARG A 33 1.900 10.246 -1.069 1.00 0.00 C ATOM 461 CD ARG A 33 1.629 10.997 0.225 1.00 0.00 C ATOM 462 NE ARG A 33 2.460 12.191 0.349 1.00 0.00 N ATOM 463 CZ ARG A 33 3.695 12.180 0.839 1.00 0.00 C ATOM 464 NH1 ARG A 33 4.239 11.042 1.248 1.00 0.00 N ATOM 465 NH2 ARG A 33 4.388 13.308 0.919 1.00 0.00 N ATOM 0 H ARG A 33 2.672 7.517 -1.766 1.00 0.00 H new ATOM 0 HA ARG A 33 3.269 9.767 -3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.560 9.092 -0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.995 10.671 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.654 10.883 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.251 9.372 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.578 11.281 0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.814 10.337 1.073 1.00 0.00 H new ATOM 0 HE ARG A 33 2.071 13.083 0.043 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.709 10.173 1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.187 11.036 1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.973 14.185 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.336 13.299 1.295 1.00 0.00 H new ATOM 479 N VAL A 34 5.828 7.991 -2.618 1.00 0.00 N ATOM 480 CA VAL A 34 7.271 7.853 -2.775 1.00 0.00 C ATOM 481 C VAL A 34 7.640 7.558 -4.225 1.00 0.00 C ATOM 482 O VAL A 34 8.732 7.900 -4.680 1.00 0.00 O ATOM 483 CB VAL A 34 7.829 6.733 -1.877 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.308 6.880 -0.455 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.473 5.368 -2.445 1.00 0.00 C ATOM 0 H VAL A 34 5.336 7.113 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 34 7.714 8.803 -2.476 1.00 0.00 H new ATOM 0 HB VAL A 34 8.915 6.818 -1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.713 6.080 0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.618 7.844 -0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.220 6.821 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.875 4.588 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.389 5.269 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.899 5.267 -3.443 1.00 0.00 H new ATOM 495 N HIS A 35 6.723 6.921 -4.946 1.00 0.00 N ATOM 496 CA HIS A 35 6.951 6.581 -6.345 1.00 0.00 C ATOM 497 C HIS A 35 6.370 7.649 -7.266 1.00 0.00 C ATOM 498 O HIS A 35 6.115 7.397 -8.444 1.00 0.00 O ATOM 499 CB HIS A 35 6.333 5.221 -6.669 1.00 0.00 C ATOM 500 CG HIS A 35 6.672 4.156 -5.672 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.968 3.795 -5.368 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.876 3.373 -4.907 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.954 2.835 -4.461 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.697 2.561 -4.163 1.00 0.00 N ATOM 0 H HIS A 35 5.815 6.630 -4.584 1.00 0.00 H new ATOM 0 HA HIS A 35 8.027 6.531 -6.510 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.249 5.327 -6.721 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.670 4.904 -7.656 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.796 3.384 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.823 2.355 -4.035 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.386 1.860 -3.490 1.00 0.00 H new