USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 11 ASN : amide:sc= -2.3 K(o=-2.5,f=0.13) USER MOD Set 1.2: A 21 SER OG : rot -139:sc= -0.23 USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -0.297 USER MOD Set 2.2: A 18 CYS SG : rot -18:sc= 0.102 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.3 K(o=-1.5,f=-3.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0418 (180deg=-0.351) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.54 K(o=-0.54,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.95 K(o=-1.9,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.669 20.448 -0.231 1.00 0.00 N ATOM 100 CA ASN A 11 -0.251 20.163 -0.046 1.00 0.00 C ATOM 101 C ASN A 11 0.465 20.070 -1.390 1.00 0.00 C ATOM 102 O ASN A 11 -0.018 19.449 -2.337 1.00 0.00 O ATOM 103 CB ASN A 11 -0.068 18.859 0.733 1.00 0.00 C ATOM 104 CG ASN A 11 -1.123 17.826 0.386 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.197 17.355 -0.749 1.00 0.00 O ATOM 106 ND2 ASN A 11 -1.945 17.468 1.365 1.00 0.00 N ATOM 0 HA ASN A 11 0.187 20.983 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.920 18.450 0.524 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.106 19.069 1.802 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.674 16.776 1.191 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.847 17.884 2.291 1.00 0.00 H new ATOM 113 N PRO A 12 1.645 20.702 -1.478 1.00 0.00 N ATOM 114 CA PRO A 12 2.453 20.705 -2.701 1.00 0.00 C ATOM 115 C PRO A 12 3.053 19.336 -3.002 1.00 0.00 C ATOM 116 O PRO A 12 3.492 19.072 -4.122 1.00 0.00 O ATOM 117 CB PRO A 12 3.559 21.718 -2.393 1.00 0.00 C ATOM 118 CG PRO A 12 3.669 21.718 -0.907 1.00 0.00 C ATOM 119 CD PRO A 12 2.281 21.463 -0.389 1.00 0.00 C ATOM 0 HA PRO A 12 1.860 20.955 -3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.501 21.430 -2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.305 22.708 -2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.360 20.947 -0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.052 22.672 -0.544 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.297 20.896 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.751 22.393 -0.186 1.00 0.00 H new ATOM 127 N TYR A 13 3.069 18.468 -1.996 1.00 0.00 N ATOM 128 CA TYR A 13 3.617 17.126 -2.154 1.00 0.00 C ATOM 129 C TYR A 13 2.743 16.094 -1.447 1.00 0.00 C ATOM 130 O TYR A 13 2.475 16.205 -0.251 1.00 0.00 O ATOM 131 CB TYR A 13 5.043 17.067 -1.602 1.00 0.00 C ATOM 132 CG TYR A 13 5.886 18.266 -1.973 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.571 18.311 -3.180 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.996 19.354 -1.116 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.343 19.404 -3.523 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.765 20.452 -1.451 1.00 0.00 C ATOM 137 CZ TYR A 13 7.437 20.472 -2.655 1.00 0.00 C ATOM 138 OH TYR A 13 8.204 21.564 -2.993 1.00 0.00 O ATOM 0 H TYR A 13 2.709 18.670 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 13 3.636 16.891 -3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.000 16.986 -0.516 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.529 16.164 -1.970 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.499 17.477 -3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.472 19.341 -0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.870 19.422 -4.465 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.839 21.290 -0.774 1.00 0.00 H new ATOM 0 HH TYR A 13 8.163 22.228 -2.274 1.00 0.00 H new ATOM 148 N LYS A 14 2.303 15.090 -2.197 1.00 0.00 N ATOM 149 CA LYS A 14 1.461 14.035 -1.645 1.00 0.00 C ATOM 150 C LYS A 14 2.012 12.657 -1.999 1.00 0.00 C ATOM 151 O LYS A 14 2.098 12.295 -3.173 1.00 0.00 O ATOM 152 CB LYS A 14 0.028 14.172 -2.167 1.00 0.00 C ATOM 153 CG LYS A 14 -0.986 13.359 -1.381 1.00 0.00 C ATOM 154 CD LYS A 14 -0.791 11.868 -1.596 1.00 0.00 C ATOM 155 CE LYS A 14 -1.980 11.070 -1.081 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.210 11.332 -1.877 1.00 0.00 N ATOM 0 H LYS A 14 2.515 14.984 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 14 1.458 14.138 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.261 15.223 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.001 13.861 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.895 13.590 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.994 13.642 -1.683 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.650 11.668 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.116 11.541 -1.087 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.745 10.006 -1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.162 11.323 -0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.887 10.555 -1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.640 12.227 -1.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.964 11.397 -2.885 1.00 0.00 H new ATOM 170 N CYS A 15 2.382 11.893 -0.978 1.00 0.00 N ATOM 171 CA CYS A 15 2.924 10.555 -1.180 1.00 0.00 C ATOM 172 C CYS A 15 2.037 9.746 -2.122 1.00 0.00 C ATOM 173 O CYS A 15 0.860 9.519 -1.842 1.00 0.00 O ATOM 174 CB CYS A 15 3.059 9.828 0.160 1.00 0.00 C ATOM 175 SG CYS A 15 3.798 8.168 0.034 1.00 0.00 S ATOM 0 H CYS A 15 2.316 12.178 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 15 3.911 10.655 -1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.667 10.435 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.072 9.741 0.615 1.00 0.00 H new ATOM 0 HG CYS A 15 5.055 8.227 0.361 1.00 0.00 H new ATOM 180 N SER A 16 2.611 9.313 -3.240 1.00 0.00 N ATOM 181 CA SER A 16 1.873 8.532 -4.226 1.00 0.00 C ATOM 182 C SER A 16 1.589 7.127 -3.704 1.00 0.00 C ATOM 183 O SER A 16 0.618 6.488 -4.109 1.00 0.00 O ATOM 184 CB SER A 16 2.658 8.453 -5.537 1.00 0.00 C ATOM 185 OG SER A 16 2.380 9.568 -6.366 1.00 0.00 O ATOM 0 H SER A 16 3.585 9.490 -3.486 1.00 0.00 H new ATOM 0 HA SER A 16 0.922 9.031 -4.410 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.726 8.412 -5.323 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.403 7.533 -6.062 1.00 0.00 H new ATOM 0 HG SER A 16 2.895 9.495 -7.196 1.00 0.00 H new ATOM 191 N GLN A 17 2.444 6.653 -2.804 1.00 0.00 N ATOM 192 CA GLN A 17 2.286 5.323 -2.227 1.00 0.00 C ATOM 193 C GLN A 17 1.013 5.241 -1.391 1.00 0.00 C ATOM 194 O GLN A 17 0.106 4.466 -1.696 1.00 0.00 O ATOM 195 CB GLN A 17 3.499 4.971 -1.365 1.00 0.00 C ATOM 196 CG GLN A 17 4.827 5.142 -2.086 1.00 0.00 C ATOM 197 CD GLN A 17 5.063 4.074 -3.136 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.201 3.813 -3.977 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.234 3.451 -3.094 1.00 0.00 N ATOM 0 H GLN A 17 3.253 7.170 -2.459 1.00 0.00 H new ATOM 0 HA GLN A 17 2.210 4.606 -3.045 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.495 5.598 -0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.408 3.938 -1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.855 6.124 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.638 5.115 -1.358 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.919 3.699 -2.380 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.450 2.724 -3.776 1.00 0.00 H new ATOM 208 N CYS A 18 0.951 6.044 -0.334 1.00 0.00 N ATOM 209 CA CYS A 18 -0.210 6.061 0.548 1.00 0.00 C ATOM 210 C CYS A 18 -0.895 7.425 0.517 1.00 0.00 C ATOM 211 O CYS A 18 -0.516 8.303 -0.257 1.00 0.00 O ATOM 212 CB CYS A 18 0.206 5.719 1.980 1.00 0.00 C ATOM 213 SG CYS A 18 1.658 6.644 2.574 1.00 0.00 S ATOM 0 H CYS A 18 1.692 6.692 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.916 5.310 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.634 5.914 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.419 4.652 2.040 1.00 0.00 H new ATOM 0 HG CYS A 18 2.303 7.138 1.559 1.00 0.00 H new ATOM 218 N GLU A 19 -1.905 7.592 1.365 1.00 0.00 N ATOM 219 CA GLU A 19 -2.643 8.848 1.435 1.00 0.00 C ATOM 220 C GLU A 19 -1.917 9.857 2.320 1.00 0.00 C ATOM 221 O GLU A 19 -2.545 10.628 3.047 1.00 0.00 O ATOM 222 CB GLU A 19 -4.055 8.606 1.971 1.00 0.00 C ATOM 223 CG GLU A 19 -4.092 8.236 3.444 1.00 0.00 C ATOM 224 CD GLU A 19 -5.452 7.731 3.885 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.850 6.635 3.439 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.119 8.432 4.675 1.00 0.00 O ATOM 0 H GLU A 19 -2.231 6.874 2.012 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.710 9.257 0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.652 9.504 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.522 7.809 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.343 7.469 3.641 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.821 9.107 4.040 1.00 0.00 H new ATOM 233 N LYS A 20 -0.590 9.847 2.253 1.00 0.00 N ATOM 234 CA LYS A 20 0.224 10.761 3.047 1.00 0.00 C ATOM 235 C LYS A 20 0.531 12.034 2.265 1.00 0.00 C ATOM 236 O LYS A 20 0.474 12.048 1.036 1.00 0.00 O ATOM 237 CB LYS A 20 1.528 10.080 3.467 1.00 0.00 C ATOM 238 CG LYS A 20 1.416 9.298 4.764 1.00 0.00 C ATOM 239 CD LYS A 20 1.747 10.164 5.968 1.00 0.00 C ATOM 240 CE LYS A 20 0.664 11.202 6.223 1.00 0.00 C ATOM 241 NZ LYS A 20 0.588 11.583 7.660 1.00 0.00 N ATOM 0 H LYS A 20 -0.055 9.216 1.657 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.341 11.031 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.848 9.406 2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.305 10.837 3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.405 8.903 4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.091 8.443 4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.863 9.534 6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.701 10.665 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.863 12.089 5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.300 10.808 5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.162 12.292 7.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.373 10.741 8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.499 11.983 7.962 1.00 0.00 H new ATOM 255 N SER A 21 0.858 13.101 2.987 1.00 0.00 N ATOM 256 CA SER A 21 1.172 14.380 2.361 1.00 0.00 C ATOM 257 C SER A 21 2.102 15.205 3.246 1.00 0.00 C ATOM 258 O SER A 21 2.200 14.971 4.451 1.00 0.00 O ATOM 259 CB SER A 21 -0.112 15.164 2.081 1.00 0.00 C ATOM 260 OG SER A 21 -0.485 15.948 3.201 1.00 0.00 O ATOM 0 H SER A 21 0.912 13.105 4.006 1.00 0.00 H new ATOM 0 HA SER A 21 1.680 14.179 1.418 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.033 15.809 1.214 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.917 14.473 1.833 1.00 0.00 H new ATOM 0 HG SER A 21 -1.456 15.902 3.323 1.00 0.00 H new ATOM 266 N PHE A 22 2.783 16.171 2.639 1.00 0.00 N ATOM 267 CA PHE A 22 3.706 17.031 3.371 1.00 0.00 C ATOM 268 C PHE A 22 3.776 18.417 2.737 1.00 0.00 C ATOM 269 O PHE A 22 3.549 18.576 1.538 1.00 0.00 O ATOM 270 CB PHE A 22 5.101 16.403 3.406 1.00 0.00 C ATOM 271 CG PHE A 22 5.097 14.954 3.800 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.664 13.982 2.912 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.525 14.562 5.058 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.658 12.648 3.272 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.522 13.229 5.424 1.00 0.00 C ATOM 276 CZ PHE A 22 5.088 12.271 4.529 1.00 0.00 C ATOM 0 H PHE A 22 2.713 16.378 1.643 1.00 0.00 H new ATOM 0 HA PHE A 22 3.336 17.135 4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.560 16.502 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.724 16.960 4.106 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.327 14.271 1.927 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.865 15.307 5.762 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.317 11.901 2.571 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.858 12.937 6.408 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.085 11.229 4.812 1.00 0.00 H new ATOM 286 N SER A 23 4.092 19.418 3.553 1.00 0.00 N ATOM 287 CA SER A 23 4.187 20.793 3.074 1.00 0.00 C ATOM 288 C SER A 23 5.568 21.068 2.486 1.00 0.00 C ATOM 289 O SER A 23 5.882 22.198 2.113 1.00 0.00 O ATOM 290 CB SER A 23 3.901 21.773 4.213 1.00 0.00 C ATOM 291 OG SER A 23 5.039 21.941 5.040 1.00 0.00 O ATOM 0 H SER A 23 4.286 19.303 4.548 1.00 0.00 H new ATOM 0 HA SER A 23 3.443 20.931 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.602 22.737 3.801 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.065 21.408 4.810 1.00 0.00 H new ATOM 0 HG SER A 23 4.830 22.573 5.759 1.00 0.00 H new ATOM 297 N GLY A 24 6.390 20.026 2.407 1.00 0.00 N ATOM 298 CA GLY A 24 7.727 20.175 1.864 1.00 0.00 C ATOM 299 C GLY A 24 8.158 18.974 1.046 1.00 0.00 C ATOM 300 O GLY A 24 7.906 17.831 1.427 1.00 0.00 O ATOM 0 H GLY A 24 6.153 19.081 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.765 21.068 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.433 20.327 2.681 1.00 0.00 H new ATOM 304 N LYS A 25 8.809 19.232 -0.083 1.00 0.00 N ATOM 305 CA LYS A 25 9.276 18.164 -0.959 1.00 0.00 C ATOM 306 C LYS A 25 10.028 17.100 -0.166 1.00 0.00 C ATOM 307 O LYS A 25 9.502 16.016 0.090 1.00 0.00 O ATOM 308 CB LYS A 25 10.181 18.734 -2.054 1.00 0.00 C ATOM 309 CG LYS A 25 11.007 17.679 -2.770 1.00 0.00 C ATOM 310 CD LYS A 25 10.138 16.780 -3.632 1.00 0.00 C ATOM 311 CE LYS A 25 9.730 17.471 -4.924 1.00 0.00 C ATOM 312 NZ LYS A 25 10.711 17.226 -6.018 1.00 0.00 N ATOM 0 H LYS A 25 9.025 20.173 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 25 8.405 17.700 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.566 19.260 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.852 19.471 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.759 18.165 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.542 17.075 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.679 15.863 -3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.246 16.492 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.747 17.115 -5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.641 18.543 -4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.397 17.714 -6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.644 17.589 -5.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.778 16.205 -6.202 1.00 0.00 H new ATOM 326 N LEU A 26 11.258 17.416 0.221 1.00 0.00 N ATOM 327 CA LEU A 26 12.082 16.487 0.987 1.00 0.00 C ATOM 328 C LEU A 26 11.221 15.621 1.900 1.00 0.00 C ATOM 329 O LEU A 26 11.139 14.406 1.724 1.00 0.00 O ATOM 330 CB LEU A 26 13.114 17.254 1.816 1.00 0.00 C ATOM 331 CG LEU A 26 14.265 16.426 2.387 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.737 15.365 3.341 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.069 15.784 1.266 1.00 0.00 C ATOM 0 H LEU A 26 11.708 18.309 0.017 1.00 0.00 H new ATOM 0 HA LEU A 26 12.601 15.836 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.535 18.044 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.597 17.740 2.643 1.00 0.00 H new ATOM 0 HG LEU A 26 14.924 17.092 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.570 14.785 3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.206 15.846 4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.056 14.702 2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.884 15.199 1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.421 15.132 0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.479 16.561 0.621 1.00 0.00 H new ATOM 345 N ARG A 27 10.578 16.256 2.875 1.00 0.00 N ATOM 346 CA ARG A 27 9.722 15.544 3.816 1.00 0.00 C ATOM 347 C ARG A 27 9.100 14.314 3.161 1.00 0.00 C ATOM 348 O ARG A 27 9.125 13.218 3.724 1.00 0.00 O ATOM 349 CB ARG A 27 8.620 16.469 4.337 1.00 0.00 C ATOM 350 CG ARG A 27 8.166 16.140 5.749 1.00 0.00 C ATOM 351 CD ARG A 27 9.237 16.482 6.773 1.00 0.00 C ATOM 352 NE ARG A 27 8.687 16.609 8.120 1.00 0.00 N ATOM 353 CZ ARG A 27 9.267 17.311 9.087 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.408 17.946 8.858 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.704 17.379 10.287 1.00 0.00 N ATOM 0 H ARG A 27 10.634 17.262 3.034 1.00 0.00 H new ATOM 0 HA ARG A 27 10.338 15.217 4.653 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.978 17.498 4.310 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.763 16.412 3.666 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.254 16.692 5.977 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.922 15.080 5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.005 15.708 6.767 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.723 17.416 6.491 1.00 0.00 H new ATOM 0 HE ARG A 27 7.810 16.133 8.330 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.843 17.896 7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.851 18.484 9.603 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.826 16.892 10.467 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.149 17.918 11.030 1.00 0.00 H new ATOM 369 N LEU A 28 8.543 14.502 1.970 1.00 0.00 N ATOM 370 CA LEU A 28 7.914 13.408 1.238 1.00 0.00 C ATOM 371 C LEU A 28 8.926 12.311 0.923 1.00 0.00 C ATOM 372 O LEU A 28 8.807 11.184 1.405 1.00 0.00 O ATOM 373 CB LEU A 28 7.289 13.928 -0.057 1.00 0.00 C ATOM 374 CG LEU A 28 7.009 12.880 -1.136 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.673 12.199 -0.885 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.034 13.517 -2.517 1.00 0.00 C ATOM 0 H LEU A 28 8.514 15.402 1.490 1.00 0.00 H new ATOM 0 HA LEU A 28 7.131 12.985 1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.351 14.425 0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.950 14.685 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 28 7.793 12.123 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.491 11.457 -1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.692 11.708 0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.877 12.943 -0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.833 12.757 -3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.272 14.294 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.015 13.957 -2.697 1.00 0.00 H new ATOM 388 N LEU A 29 9.923 12.648 0.112 1.00 0.00 N ATOM 389 CA LEU A 29 10.958 11.693 -0.267 1.00 0.00 C ATOM 390 C LEU A 29 11.386 10.851 0.931 1.00 0.00 C ATOM 391 O LEU A 29 11.215 9.631 0.939 1.00 0.00 O ATOM 392 CB LEU A 29 12.169 12.426 -0.847 1.00 0.00 C ATOM 393 CG LEU A 29 11.962 13.088 -2.210 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.996 12.274 -3.058 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.456 14.512 -2.040 1.00 0.00 C ATOM 0 H LEU A 29 10.036 13.576 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 29 10.545 11.029 -1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.480 13.192 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.992 11.717 -0.931 1.00 0.00 H new ATOM 0 HG LEU A 29 12.922 13.124 -2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.861 12.760 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.399 11.273 -3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.035 12.205 -2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.314 14.967 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.506 14.499 -1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.184 15.092 -1.472 1.00 0.00 H new ATOM 407 N VAL A 30 11.942 11.510 1.943 1.00 0.00 N ATOM 408 CA VAL A 30 12.391 10.822 3.148 1.00 0.00 C ATOM 409 C VAL A 30 11.330 9.852 3.655 1.00 0.00 C ATOM 410 O VAL A 30 11.650 8.789 4.189 1.00 0.00 O ATOM 411 CB VAL A 30 12.734 11.821 4.269 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.601 12.817 4.462 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.034 11.084 5.566 1.00 0.00 C ATOM 0 H VAL A 30 12.092 12.519 1.952 1.00 0.00 H new ATOM 0 HA VAL A 30 13.289 10.266 2.879 1.00 0.00 H new ATOM 0 HB VAL A 30 13.627 12.375 3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.861 13.515 5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.439 13.368 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.689 12.283 4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.274 11.805 6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.161 10.503 5.865 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.882 10.415 5.417 1.00 0.00 H new ATOM 423 N HIS A 31 10.065 10.224 3.484 1.00 0.00 N ATOM 424 CA HIS A 31 8.956 9.385 3.923 1.00 0.00 C ATOM 425 C HIS A 31 8.727 8.233 2.950 1.00 0.00 C ATOM 426 O HIS A 31 8.247 7.168 3.337 1.00 0.00 O ATOM 427 CB HIS A 31 7.680 10.218 4.055 1.00 0.00 C ATOM 428 CG HIS A 31 6.426 9.400 4.026 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.866 8.840 5.155 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.620 9.051 2.996 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.771 8.180 4.820 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.600 8.293 3.515 1.00 0.00 N ATOM 0 H HIS A 31 9.783 11.100 3.045 1.00 0.00 H new ATOM 0 HA HIS A 31 9.212 8.968 4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.717 10.779 4.989 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.647 10.948 3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.754 9.319 1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.126 7.640 5.498 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.834 7.883 2.980 1.00 0.00 H new ATOM 440 N GLN A 32 9.073 8.455 1.686 1.00 0.00 N ATOM 441 CA GLN A 32 8.903 7.435 0.657 1.00 0.00 C ATOM 442 C GLN A 32 9.946 6.332 0.807 1.00 0.00 C ATOM 443 O GLN A 32 9.771 5.226 0.296 1.00 0.00 O ATOM 444 CB GLN A 32 9.004 8.063 -0.734 1.00 0.00 C ATOM 445 CG GLN A 32 7.974 9.152 -0.986 1.00 0.00 C ATOM 446 CD GLN A 32 8.080 9.746 -2.377 1.00 0.00 C ATOM 447 OE1 GLN A 32 9.160 10.146 -2.813 1.00 0.00 O ATOM 448 NE2 GLN A 32 6.957 9.806 -3.083 1.00 0.00 N ATOM 0 H GLN A 32 9.472 9.331 1.350 1.00 0.00 H new ATOM 0 HA GLN A 32 7.914 6.993 0.778 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.002 8.482 -0.863 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.886 7.282 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.974 8.741 -0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.099 9.943 -0.247 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.084 9.463 -2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.967 10.195 -4.026 1.00 0.00 H new ATOM 457 N ARG A 33 11.030 6.641 1.511 1.00 0.00 N ATOM 458 CA ARG A 33 12.102 5.677 1.726 1.00 0.00 C ATOM 459 C ARG A 33 11.635 4.538 2.629 1.00 0.00 C ATOM 460 O ARG A 33 12.021 3.385 2.440 1.00 0.00 O ATOM 461 CB ARG A 33 13.320 6.365 2.344 1.00 0.00 C ATOM 462 CG ARG A 33 13.310 6.373 3.864 1.00 0.00 C ATOM 463 CD ARG A 33 14.369 7.310 4.424 1.00 0.00 C ATOM 464 NE ARG A 33 15.722 6.824 4.163 1.00 0.00 N ATOM 465 CZ ARG A 33 16.819 7.455 4.566 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.724 8.589 5.246 1.00 0.00 N ATOM 467 NH2 ARG A 33 18.015 6.950 4.291 1.00 0.00 N ATOM 0 H ARG A 33 11.189 7.552 1.942 1.00 0.00 H new ATOM 0 HA ARG A 33 12.381 5.260 0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.224 5.864 1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.367 7.393 1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.327 6.679 4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.483 5.363 4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.248 8.299 3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.224 7.420 5.499 1.00 0.00 H new ATOM 0 HE ARG A 33 15.830 5.953 3.643 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.807 8.979 5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.568 9.071 5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.092 6.077 3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.857 7.435 4.601 1.00 0.00 H new