USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 19 SER OG : rot 100:sc= 0.418 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.44 K(o=0.86,f=-0.37) USER MOD Set 2.1: A 12 CYS SG : rot -159:sc= 2.49 USER MOD Set 2.2: A 15 CYS SG : rot 146:sc= 1.39 USER MOD Set 2.3: A 28 HIS : no HE2:sc= 0.827 K(o=5.1,f=-1.2) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.442 K(o=5.1,f=-1.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00337 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.383 4.123 1.794 1.00 0.00 N ATOM 105 CA TYR A 10 -3.920 4.130 1.733 1.00 0.00 C ATOM 106 C TYR A 10 -3.410 3.433 0.460 1.00 0.00 C ATOM 107 O TYR A 10 -3.171 2.225 0.456 1.00 0.00 O ATOM 108 CB TYR A 10 -3.340 3.513 3.008 1.00 0.00 C ATOM 109 CG TYR A 10 -3.752 4.207 4.292 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.123 5.404 4.685 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.790 3.670 5.075 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.545 6.069 5.853 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.213 4.328 6.242 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.590 5.533 6.637 1.00 0.00 C ATOM 115 OH TYR A 10 -4.991 6.182 7.764 1.00 0.00 O ATOM 0 HA TYR A 10 -3.574 5.162 1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.646 2.468 3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.252 3.523 2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.318 5.812 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.264 2.747 4.777 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.068 6.991 6.150 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.014 3.913 6.837 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.720 5.682 8.187 1.00 0.00 H new ATOM 125 N LYS A 11 -3.256 4.203 -0.624 1.00 0.00 N ATOM 126 CA LYS A 11 -2.790 3.756 -1.951 1.00 0.00 C ATOM 127 C LYS A 11 -1.264 3.798 -2.089 1.00 0.00 C ATOM 128 O LYS A 11 -0.613 4.719 -1.591 1.00 0.00 O ATOM 129 CB LYS A 11 -3.395 4.616 -3.081 1.00 0.00 C ATOM 130 CG LYS A 11 -4.823 4.264 -3.524 1.00 0.00 C ATOM 131 CD LYS A 11 -5.921 4.731 -2.562 1.00 0.00 C ATOM 132 CE LYS A 11 -7.282 4.607 -3.257 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.379 5.195 -2.452 1.00 0.00 N ATOM 0 H LYS A 11 -3.461 5.202 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.125 2.723 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.385 5.657 -2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.741 4.545 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.005 4.705 -4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.897 3.183 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.906 4.129 -1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.744 5.764 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.239 5.103 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.497 3.555 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.279 5.088 -2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.439 4.705 -1.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.190 6.205 -2.292 1.00 0.00 H new ATOM 147 N CYS A 12 -0.714 2.852 -2.850 1.00 0.00 N ATOM 148 CA CYS A 12 0.681 2.862 -3.295 1.00 0.00 C ATOM 149 C CYS A 12 0.910 3.954 -4.374 1.00 0.00 C ATOM 150 O CYS A 12 0.089 4.093 -5.289 1.00 0.00 O ATOM 151 CB CYS A 12 1.055 1.459 -3.785 1.00 0.00 C ATOM 152 SG CYS A 12 2.795 1.396 -4.311 1.00 0.00 S ATOM 0 H CYS A 12 -1.236 2.041 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 12 1.337 3.118 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.885 0.734 -2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.409 1.176 -4.616 1.00 0.00 H new ATOM 0 HG CYS A 12 2.969 0.390 -5.116 1.00 0.00 H new ATOM 157 N PRO A 13 2.019 4.718 -4.314 1.00 0.00 N ATOM 158 CA PRO A 13 2.450 5.624 -5.381 1.00 0.00 C ATOM 159 C PRO A 13 2.832 4.904 -6.685 1.00 0.00 C ATOM 160 O PRO A 13 2.795 5.517 -7.755 1.00 0.00 O ATOM 161 CB PRO A 13 3.682 6.359 -4.828 1.00 0.00 C ATOM 162 CG PRO A 13 3.612 6.159 -3.317 1.00 0.00 C ATOM 163 CD PRO A 13 2.917 4.809 -3.184 1.00 0.00 C ATOM 0 HA PRO A 13 1.626 6.288 -5.643 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.604 5.948 -5.239 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.661 7.417 -5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.604 6.149 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.047 6.954 -2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.640 3.994 -3.192 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.371 4.741 -2.243 1.00 0.00 H new ATOM 171 N GLN A 14 3.233 3.628 -6.603 1.00 0.00 N ATOM 172 CA GLN A 14 3.823 2.865 -7.712 1.00 0.00 C ATOM 173 C GLN A 14 2.862 1.814 -8.301 1.00 0.00 C ATOM 174 O GLN A 14 2.926 1.536 -9.503 1.00 0.00 O ATOM 175 CB GLN A 14 5.130 2.183 -7.253 1.00 0.00 C ATOM 176 CG GLN A 14 6.112 3.052 -6.442 1.00 0.00 C ATOM 177 CD GLN A 14 6.641 4.291 -7.165 1.00 0.00 C ATOM 178 OE1 GLN A 14 6.522 4.472 -8.371 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.275 5.195 -6.448 1.00 0.00 N ATOM 0 H GLN A 14 3.154 3.085 -5.743 1.00 0.00 H new ATOM 0 HA GLN A 14 4.035 3.582 -8.506 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.868 1.313 -6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.651 1.814 -8.137 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.617 3.371 -5.525 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.960 2.434 -6.148 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.385 5.063 -5.443 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.656 6.027 -6.898 1.00 0.00 H new ATOM 188 N CYS A 15 1.978 1.250 -7.471 1.00 0.00 N ATOM 189 CA CYS A 15 1.085 0.133 -7.816 1.00 0.00 C ATOM 190 C CYS A 15 -0.407 0.528 -7.798 1.00 0.00 C ATOM 191 O CYS A 15 -0.794 1.621 -7.380 1.00 0.00 O ATOM 192 CB CYS A 15 1.307 -1.039 -6.834 1.00 0.00 C ATOM 193 SG CYS A 15 3.057 -1.406 -6.498 1.00 0.00 S ATOM 0 H CYS A 15 1.859 1.567 -6.509 1.00 0.00 H new ATOM 0 HA CYS A 15 1.334 -0.164 -8.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.808 -0.809 -5.893 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.831 -1.932 -7.238 1.00 0.00 H new ATOM 0 HG CYS A 15 3.187 -1.811 -5.269 1.00 0.00 H new ATOM 198 N SER A 16 -1.259 -0.429 -8.176 1.00 0.00 N ATOM 199 CA SER A 16 -2.717 -0.387 -7.975 1.00 0.00 C ATOM 200 C SER A 16 -3.122 -0.773 -6.536 1.00 0.00 C ATOM 201 O SER A 16 -4.310 -0.796 -6.207 1.00 0.00 O ATOM 202 CB SER A 16 -3.400 -1.303 -9.000 1.00 0.00 C ATOM 203 OG SER A 16 -2.880 -2.624 -8.915 1.00 0.00 O ATOM 0 H SER A 16 -0.948 -1.280 -8.644 1.00 0.00 H new ATOM 0 HA SER A 16 -3.049 0.640 -8.125 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.475 -1.318 -8.823 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.248 -0.910 -10.005 1.00 0.00 H new ATOM 0 HG SER A 16 -3.328 -3.195 -9.574 1.00 0.00 H new ATOM 209 N TYR A 17 -2.146 -1.081 -5.669 1.00 0.00 N ATOM 210 CA TYR A 17 -2.323 -1.507 -4.279 1.00 0.00 C ATOM 211 C TYR A 17 -2.995 -0.437 -3.407 1.00 0.00 C ATOM 212 O TYR A 17 -2.637 0.743 -3.471 1.00 0.00 O ATOM 213 CB TYR A 17 -0.952 -1.878 -3.686 1.00 0.00 C ATOM 214 CG TYR A 17 -0.963 -2.271 -2.217 1.00 0.00 C ATOM 215 CD1 TYR A 17 -1.149 -3.618 -1.853 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.785 -1.292 -1.214 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.150 -3.991 -0.494 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.797 -1.660 0.144 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.972 -3.012 0.508 1.00 0.00 C ATOM 220 OH TYR A 17 -0.966 -3.365 1.821 1.00 0.00 O ATOM 0 H TYR A 17 -1.162 -1.036 -5.935 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.987 -2.371 -4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.537 -2.704 -4.263 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.278 -1.031 -3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.291 -4.368 -2.617 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.639 -0.258 -1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.287 -5.026 -0.219 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.672 -0.907 0.908 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.831 -2.567 2.374 1.00 0.00 H new ATOM 230 N ALA A 18 -3.921 -0.868 -2.548 1.00 0.00 N ATOM 231 CA ALA A 18 -4.494 -0.064 -1.473 1.00 0.00 C ATOM 232 C ALA A 18 -4.723 -0.905 -0.202 1.00 0.00 C ATOM 233 O ALA A 18 -4.943 -2.118 -0.284 1.00 0.00 O ATOM 234 CB ALA A 18 -5.790 0.601 -1.950 1.00 0.00 C ATOM 0 H ALA A 18 -4.302 -1.813 -2.584 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.783 0.719 -1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.211 1.199 -1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.576 1.244 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.506 -0.167 -2.244 1.00 0.00 H new ATOM 240 N SER A 19 -4.729 -0.260 0.968 1.00 0.00 N ATOM 241 CA SER A 19 -5.079 -0.877 2.257 1.00 0.00 C ATOM 242 C SER A 19 -5.914 0.051 3.150 1.00 0.00 C ATOM 243 O SER A 19 -5.988 1.261 2.923 1.00 0.00 O ATOM 244 CB SER A 19 -3.815 -1.340 2.990 1.00 0.00 C ATOM 245 OG SER A 19 -4.169 -2.288 3.989 1.00 0.00 O ATOM 0 H SER A 19 -4.486 0.727 1.051 1.00 0.00 H new ATOM 0 HA SER A 19 -5.702 -1.744 2.036 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.114 -1.784 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.312 -0.487 3.445 1.00 0.00 H new ATOM 0 HG SER A 19 -3.995 -3.193 3.657 1.00 0.00 H new ATOM 251 N ALA A 20 -6.548 -0.525 4.175 1.00 0.00 N ATOM 252 CA ALA A 20 -7.318 0.183 5.203 1.00 0.00 C ATOM 253 C ALA A 20 -6.454 0.685 6.382 1.00 0.00 C ATOM 254 O ALA A 20 -6.963 1.375 7.268 1.00 0.00 O ATOM 255 CB ALA A 20 -8.445 -0.749 5.668 1.00 0.00 C ATOM 0 H ALA A 20 -6.539 -1.535 4.318 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.734 1.093 4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.037 -0.250 6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.084 -0.998 4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.015 -1.663 6.079 1.00 0.00 H new ATOM 261 N ILE A 21 -5.159 0.341 6.403 1.00 0.00 N ATOM 262 CA ILE A 21 -4.211 0.634 7.489 1.00 0.00 C ATOM 263 C ILE A 21 -2.922 1.239 6.904 1.00 0.00 C ATOM 264 O ILE A 21 -2.347 0.695 5.958 1.00 0.00 O ATOM 265 CB ILE A 21 -3.937 -0.661 8.301 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.236 -1.214 8.940 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.862 -0.435 9.377 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.068 -2.538 9.696 1.00 0.00 C ATOM 0 H ILE A 21 -4.725 -0.169 5.634 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.635 1.369 8.173 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.561 -1.405 7.599 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.632 -0.467 9.628 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.980 -1.352 8.155 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.696 -1.362 9.926 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.932 -0.123 8.902 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.195 0.340 10.067 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.029 -2.846 10.108 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.704 -3.304 9.011 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.351 -2.406 10.507 1.00 0.00 H new ATOM 280 N LYS A 22 -2.425 2.333 7.499 1.00 0.00 N ATOM 281 CA LYS A 22 -1.204 3.034 7.050 1.00 0.00 C ATOM 282 C LYS A 22 0.061 2.175 7.181 1.00 0.00 C ATOM 283 O LYS A 22 0.919 2.201 6.303 1.00 0.00 O ATOM 284 CB LYS A 22 -1.076 4.356 7.827 1.00 0.00 C ATOM 285 CG LYS A 22 -0.031 5.297 7.209 1.00 0.00 C ATOM 286 CD LYS A 22 0.012 6.637 7.956 1.00 0.00 C ATOM 287 CE LYS A 22 1.057 7.563 7.321 1.00 0.00 C ATOM 288 NZ LYS A 22 1.129 8.870 8.025 1.00 0.00 N ATOM 0 H LYS A 22 -2.861 2.764 8.314 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.301 3.242 5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.044 4.857 7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.803 4.142 8.860 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.952 4.827 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.267 5.469 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.970 7.110 7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.254 6.469 9.006 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.034 7.081 7.346 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.809 7.727 6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.845 9.471 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.203 9.340 7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.390 8.715 9.020 1.00 0.00 H new ATOM 302 N ALA A 23 0.152 1.362 8.235 1.00 0.00 N ATOM 303 CA ALA A 23 1.259 0.430 8.464 1.00 0.00 C ATOM 304 C ALA A 23 1.371 -0.663 7.381 1.00 0.00 C ATOM 305 O ALA A 23 2.480 -1.038 7.000 1.00 0.00 O ATOM 306 CB ALA A 23 1.078 -0.196 9.850 1.00 0.00 C ATOM 0 H ALA A 23 -0.556 1.332 8.969 1.00 0.00 H new ATOM 0 HA ALA A 23 2.192 0.990 8.410 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.892 -0.895 10.043 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.086 0.588 10.607 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.127 -0.727 9.888 1.00 0.00 H new ATOM 312 N ASN A 24 0.244 -1.130 6.830 1.00 0.00 N ATOM 313 CA ASN A 24 0.237 -2.090 5.719 1.00 0.00 C ATOM 314 C ASN A 24 0.853 -1.465 4.455 1.00 0.00 C ATOM 315 O ASN A 24 1.713 -2.078 3.817 1.00 0.00 O ATOM 316 CB ASN A 24 -1.202 -2.562 5.454 1.00 0.00 C ATOM 317 CG ASN A 24 -1.802 -3.462 6.521 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.161 -3.912 7.461 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.073 -3.761 6.389 1.00 0.00 N ATOM 0 H ASN A 24 -0.687 -0.854 7.141 1.00 0.00 H new ATOM 0 HA ASN A 24 0.845 -2.953 5.991 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.839 -1.685 5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.222 -3.093 4.502 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.527 -4.369 7.070 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.607 -3.385 5.605 1.00 0.00 H new ATOM 326 N LEU A 25 0.494 -0.212 4.146 1.00 0.00 N ATOM 327 CA LEU A 25 1.126 0.550 3.070 1.00 0.00 C ATOM 328 C LEU A 25 2.611 0.822 3.363 1.00 0.00 C ATOM 329 O LEU A 25 3.429 0.715 2.457 1.00 0.00 O ATOM 330 CB LEU A 25 0.339 1.849 2.814 1.00 0.00 C ATOM 331 CG LEU A 25 0.975 2.723 1.713 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.016 2.002 0.366 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.210 4.030 1.541 1.00 0.00 C ATOM 0 H LEU A 25 -0.241 0.298 4.636 1.00 0.00 H new ATOM 0 HA LEU A 25 1.099 -0.048 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.683 1.600 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.281 2.422 3.739 1.00 0.00 H new ATOM 0 HG LEU A 25 1.995 2.931 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.471 2.652 -0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.605 1.089 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.002 1.749 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.680 4.626 0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.821 3.814 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.224 4.586 2.479 1.00 0.00 H new ATOM 345 N ASN A 26 2.991 1.114 4.610 1.00 0.00 N ATOM 346 CA ASN A 26 4.393 1.318 4.981 1.00 0.00 C ATOM 347 C ASN A 26 5.248 0.068 4.696 1.00 0.00 C ATOM 348 O ASN A 26 6.291 0.181 4.058 1.00 0.00 O ATOM 349 CB ASN A 26 4.474 1.773 6.446 1.00 0.00 C ATOM 350 CG ASN A 26 5.902 2.100 6.855 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.477 3.096 6.445 1.00 0.00 O ATOM 352 ND2 ASN A 26 6.525 1.268 7.661 1.00 0.00 N ATOM 0 H ASN A 26 2.338 1.215 5.387 1.00 0.00 H new ATOM 0 HA ASN A 26 4.815 2.107 4.359 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.844 2.651 6.590 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.081 0.989 7.093 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.487 1.455 7.943 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.046 0.436 8.004 1.00 0.00 H new ATOM 359 N VAL A 27 4.788 -1.133 5.068 1.00 0.00 N ATOM 360 CA VAL A 27 5.472 -2.400 4.731 1.00 0.00 C ATOM 361 C VAL A 27 5.499 -2.644 3.218 1.00 0.00 C ATOM 362 O VAL A 27 6.509 -3.107 2.690 1.00 0.00 O ATOM 363 CB VAL A 27 4.809 -3.586 5.458 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.371 -4.950 5.034 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.017 -3.465 6.970 1.00 0.00 C ATOM 0 H VAL A 27 3.933 -1.260 5.610 1.00 0.00 H new ATOM 0 HA VAL A 27 6.504 -2.315 5.070 1.00 0.00 H new ATOM 0 HB VAL A 27 3.754 -3.541 5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.861 -5.741 5.584 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.214 -5.092 3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.438 -4.987 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.544 -4.309 7.471 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.084 -3.464 7.191 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.571 -2.536 7.325 1.00 0.00 H new ATOM 375 N HIS A 28 4.435 -2.285 2.497 1.00 0.00 N ATOM 376 CA HIS A 28 4.409 -2.378 1.037 1.00 0.00 C ATOM 377 C HIS A 28 5.433 -1.426 0.377 1.00 0.00 C ATOM 378 O HIS A 28 6.130 -1.808 -0.564 1.00 0.00 O ATOM 379 CB HIS A 28 2.973 -2.126 0.552 1.00 0.00 C ATOM 380 CG HIS A 28 2.831 -2.215 -0.942 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.557 -3.344 -1.677 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.007 -1.188 -1.824 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.578 -3.016 -2.976 1.00 0.00 C ATOM 384 NE2 HIS A 28 2.877 -1.704 -3.132 1.00 0.00 N ATOM 0 H HIS A 28 3.573 -1.924 2.906 1.00 0.00 H new ATOM 0 HA HIS A 28 4.711 -3.380 0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.306 -2.851 1.018 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.652 -1.138 0.883 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.370 -4.272 -1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.210 -0.159 -1.566 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.383 -3.703 -3.787 1.00 0.00 H new ATOM 392 N LEU A 29 5.589 -0.205 0.899 1.00 0.00 N ATOM 393 CA LEU A 29 6.591 0.773 0.447 1.00 0.00 C ATOM 394 C LEU A 29 8.015 0.413 0.838 1.00 0.00 C ATOM 395 O LEU A 29 8.935 0.800 0.122 1.00 0.00 O ATOM 396 CB LEU A 29 6.329 2.142 1.059 1.00 0.00 C ATOM 397 CG LEU A 29 5.083 2.832 0.524 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.741 3.909 1.546 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.301 3.485 -0.840 1.00 0.00 C ATOM 0 H LEU A 29 5.011 0.141 1.665 1.00 0.00 H new ATOM 0 HA LEU A 29 6.497 0.776 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.236 2.034 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.193 2.781 0.876 1.00 0.00 H new ATOM 0 HG LEU A 29 4.289 2.099 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.850 4.447 1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.553 3.445 2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.575 4.606 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.376 3.960 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.087 4.236 -0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.595 2.725 -1.564 1.00 0.00 H new ATOM 411 N ARG A 30 8.220 -0.344 1.923 1.00 0.00 N ATOM 412 CA ARG A 30 9.562 -0.806 2.309 1.00 0.00 C ATOM 413 C ARG A 30 10.222 -1.674 1.217 1.00 0.00 C ATOM 414 O ARG A 30 11.439 -1.867 1.229 1.00 0.00 O ATOM 415 CB ARG A 30 9.530 -1.548 3.660 1.00 0.00 C ATOM 416 CG ARG A 30 9.459 -0.595 4.863 1.00 0.00 C ATOM 417 CD ARG A 30 9.297 -1.335 6.198 1.00 0.00 C ATOM 418 NE ARG A 30 10.485 -2.146 6.534 1.00 0.00 N ATOM 419 CZ ARG A 30 10.624 -2.955 7.570 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.680 -3.123 8.454 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.731 -3.619 7.743 1.00 0.00 N ATOM 0 H ARG A 30 7.476 -0.650 2.549 1.00 0.00 H new ATOM 0 HA ARG A 30 10.179 0.085 2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.670 -2.217 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.420 -2.171 3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.365 0.010 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.622 0.091 4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.116 -0.611 6.993 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.420 -1.981 6.150 1.00 0.00 H new ATOM 0 HE ARG A 30 11.281 -2.074 5.900 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.797 -2.621 8.359 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.825 -3.756 9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.497 -3.516 7.077 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.832 -4.242 8.544 1.00 0.00 H new ATOM 435 N LYS A 31 9.424 -2.167 0.256 1.00 0.00 N ATOM 436 CA LYS A 31 9.855 -2.859 -0.971 1.00 0.00 C ATOM 437 C LYS A 31 10.182 -1.896 -2.128 1.00 0.00 C ATOM 438 O LYS A 31 10.974 -2.253 -2.999 1.00 0.00 O ATOM 439 CB LYS A 31 8.776 -3.877 -1.392 1.00 0.00 C ATOM 440 CG LYS A 31 8.450 -4.902 -0.290 1.00 0.00 C ATOM 441 CD LYS A 31 7.333 -5.860 -0.724 1.00 0.00 C ATOM 442 CE LYS A 31 7.075 -6.890 0.383 1.00 0.00 C ATOM 443 NZ LYS A 31 6.033 -7.874 -0.012 1.00 0.00 N ATOM 0 H LYS A 31 8.409 -2.090 0.316 1.00 0.00 H new ATOM 0 HA LYS A 31 10.786 -3.378 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.866 -3.342 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.112 -4.406 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.346 -5.473 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.149 -4.378 0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.421 -5.300 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.614 -6.367 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.002 -7.415 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.764 -6.376 1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.886 -8.554 0.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.142 -7.376 -0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.341 -8.382 -0.866 1.00 0.00 H new ATOM 457 N HIS A 32 9.608 -0.684 -2.139 1.00 0.00 N ATOM 458 CA HIS A 32 9.892 0.371 -3.125 1.00 0.00 C ATOM 459 C HIS A 32 11.026 1.334 -2.716 1.00 0.00 C ATOM 460 O HIS A 32 11.608 1.995 -3.578 1.00 0.00 O ATOM 461 CB HIS A 32 8.602 1.162 -3.391 1.00 0.00 C ATOM 462 CG HIS A 32 7.484 0.333 -3.969 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.565 -0.489 -5.068 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.194 0.283 -3.520 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.358 -1.033 -5.280 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.465 -0.575 -4.370 1.00 0.00 N ATOM 0 H HIS A 32 8.916 -0.402 -1.445 1.00 0.00 H new ATOM 0 HA HIS A 32 10.244 -0.129 -4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.263 1.610 -2.457 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.824 1.981 -4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.801 0.809 -2.663 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.130 -1.738 -6.066 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.473 -0.803 -4.312 1.00 0.00 H new