USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 10 CYS SG : rot 104:sc= 0.962! USER MOD Set 1.2: A 13 CYS SG : rot 111:sc= 0.206 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.306 K(o=0.27,f=-1.7) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.2 K(o=0.27,f=-2.5) USER MOD Set 2.1: A 9 GLN : amide:sc= 1 K(o=1,f=0) USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0923 USER MOD Single : A 20 SER OG : rot -102:sc= 0.0743 USER MOD Single : A 22 HIS : no HD1:sc= -0.352 X(o=-0.35,f=0.065) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 2.991 -5.047 -3.003 1.00 0.00 N ATOM 62 CA LYS A 6 1.939 -5.900 -3.527 1.00 0.00 C ATOM 63 C LYS A 6 1.292 -5.247 -4.738 1.00 0.00 C ATOM 64 O LYS A 6 1.547 -4.074 -5.028 1.00 0.00 O ATOM 65 CB LYS A 6 0.901 -6.159 -2.436 1.00 0.00 C ATOM 66 CG LYS A 6 1.164 -7.419 -1.626 1.00 0.00 C ATOM 67 CD LYS A 6 2.303 -7.223 -0.639 1.00 0.00 C ATOM 68 CE LYS A 6 2.489 -8.439 0.251 1.00 0.00 C ATOM 69 NZ LYS A 6 2.604 -8.061 1.683 1.00 0.00 N ATOM 0 HA LYS A 6 2.367 -6.853 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.875 -5.303 -1.761 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.085 -6.233 -2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.259 -7.701 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.403 -8.242 -2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.226 -7.025 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.103 -6.347 -0.022 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.646 -9.117 0.121 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.384 -8.980 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.730 -8.918 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.423 -7.434 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.739 -7.567 1.982 1.00 0.00 H new ATOM 83 N PRO A 7 0.523 -6.022 -5.512 1.00 0.00 N ATOM 84 CA PRO A 7 -0.131 -5.540 -6.733 1.00 0.00 C ATOM 85 C PRO A 7 -1.000 -4.313 -6.475 1.00 0.00 C ATOM 86 O PRO A 7 -1.219 -3.490 -7.363 1.00 0.00 O ATOM 87 CB PRO A 7 -0.995 -6.727 -7.182 1.00 0.00 C ATOM 88 CG PRO A 7 -0.986 -7.689 -6.038 1.00 0.00 C ATOM 89 CD PRO A 7 0.292 -7.453 -5.306 1.00 0.00 C ATOM 0 HA PRO A 7 0.595 -5.225 -7.483 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.010 -6.406 -7.416 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.590 -7.187 -8.084 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.844 -7.526 -5.386 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.047 -8.718 -6.394 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.204 -7.701 -4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.106 -8.056 -5.708 1.00 0.00 H new ATOM 97 N PHE A 8 -1.416 -4.152 -5.228 1.00 0.00 N ATOM 98 CA PHE A 8 -2.185 -2.995 -4.815 1.00 0.00 C ATOM 99 C PHE A 8 -1.414 -2.236 -3.747 1.00 0.00 C ATOM 100 O PHE A 8 -0.858 -2.842 -2.828 1.00 0.00 O ATOM 101 CB PHE A 8 -3.549 -3.440 -4.296 1.00 0.00 C ATOM 102 CG PHE A 8 -4.220 -4.433 -5.200 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.042 -4.002 -6.225 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.021 -5.794 -5.029 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.657 -4.910 -7.066 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.637 -6.705 -5.863 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.456 -6.264 -6.882 1.00 0.00 C ATOM 0 H PHE A 8 -1.229 -4.819 -4.479 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.346 -2.332 -5.665 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.430 -3.880 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.192 -2.567 -4.182 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.205 -2.944 -6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.378 -6.145 -4.236 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.294 -4.561 -7.866 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.478 -7.763 -5.718 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.939 -6.976 -7.535 1.00 0.00 H new ATOM 117 N GLN A 9 -1.237 -0.942 -3.959 1.00 0.00 N ATOM 118 CA GLN A 9 -0.374 -0.153 -3.105 1.00 0.00 C ATOM 119 C GLN A 9 -1.008 1.190 -2.748 1.00 0.00 C ATOM 120 O GLN A 9 -1.557 1.887 -3.606 1.00 0.00 O ATOM 121 CB GLN A 9 0.975 0.047 -3.800 1.00 0.00 C ATOM 122 CG GLN A 9 1.649 1.359 -3.471 1.00 0.00 C ATOM 123 CD GLN A 9 2.982 1.174 -2.780 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.038 1.288 -3.400 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.940 0.876 -1.495 1.00 0.00 N ATOM 0 H GLN A 9 -1.680 -0.419 -4.715 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.224 -0.690 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.640 -0.771 -3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.829 -0.014 -4.878 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.796 1.927 -4.389 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.992 1.950 -2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.041 0.791 -1.020 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.806 0.730 -0.977 1.00 0.00 H new ATOM 134 N CYS A 10 -0.859 1.568 -1.482 1.00 0.00 N ATOM 135 CA CYS A 10 -1.299 2.856 -0.999 1.00 0.00 C ATOM 136 C CYS A 10 -0.265 3.914 -1.372 1.00 0.00 C ATOM 137 O CYS A 10 0.932 3.726 -1.148 1.00 0.00 O ATOM 138 CB CYS A 10 -1.468 2.815 0.527 1.00 0.00 C ATOM 139 SG CYS A 10 -1.070 4.392 1.343 1.00 0.00 S ATOM 0 H CYS A 10 -0.428 0.982 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.258 3.103 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.496 2.542 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.828 2.032 0.935 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.171 4.994 1.683 1.00 0.00 H new ATOM 144 N PRO A 11 -0.699 5.027 -1.975 1.00 0.00 N ATOM 145 CA PRO A 11 0.199 6.099 -2.378 1.00 0.00 C ATOM 146 C PRO A 11 0.421 7.128 -1.270 1.00 0.00 C ATOM 147 O PRO A 11 1.044 8.165 -1.492 1.00 0.00 O ATOM 148 CB PRO A 11 -0.543 6.728 -3.550 1.00 0.00 C ATOM 149 CG PRO A 11 -1.990 6.534 -3.235 1.00 0.00 C ATOM 150 CD PRO A 11 -2.093 5.308 -2.358 1.00 0.00 C ATOM 0 HA PRO A 11 1.197 5.735 -2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.299 7.785 -3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.275 6.248 -4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.394 7.408 -2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.569 6.404 -4.149 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.718 5.493 -1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.537 4.469 -2.895 1.00 0.00 H new ATOM 158 N ASP A 12 -0.125 6.868 -0.089 1.00 0.00 N ATOM 159 CA ASP A 12 -0.040 7.833 1.006 1.00 0.00 C ATOM 160 C ASP A 12 0.894 7.370 2.123 1.00 0.00 C ATOM 161 O ASP A 12 1.812 8.093 2.507 1.00 0.00 O ATOM 162 CB ASP A 12 -1.429 8.121 1.570 1.00 0.00 C ATOM 163 CG ASP A 12 -1.450 9.389 2.399 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.123 10.464 1.850 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.795 9.318 3.600 1.00 0.00 O ATOM 0 H ASP A 12 -0.626 6.009 0.137 1.00 0.00 H new ATOM 0 HA ASP A 12 0.382 8.748 0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.142 8.211 0.751 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.753 7.281 2.184 1.00 0.00 H new ATOM 170 N CYS A 13 0.693 6.152 2.610 1.00 0.00 N ATOM 171 CA CYS A 13 1.550 5.591 3.648 1.00 0.00 C ATOM 172 C CYS A 13 2.530 4.595 3.051 1.00 0.00 C ATOM 173 O CYS A 13 3.359 4.029 3.767 1.00 0.00 O ATOM 174 CB CYS A 13 0.720 4.886 4.726 1.00 0.00 C ATOM 175 SG CYS A 13 -0.965 5.535 4.944 1.00 0.00 S ATOM 0 H CYS A 13 -0.057 5.533 2.303 1.00 0.00 H new ATOM 0 HA CYS A 13 2.098 6.417 4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.656 3.826 4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.248 4.961 5.677 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.826 4.653 4.532 1.00 0.00 H new ATOM 180 N ASP A 14 2.353 4.317 1.760 1.00 0.00 N ATOM 181 CA ASP A 14 3.153 3.319 1.053 1.00 0.00 C ATOM 182 C ASP A 14 2.812 1.915 1.547 1.00 0.00 C ATOM 183 O ASP A 14 3.656 1.019 1.559 1.00 0.00 O ATOM 184 CB ASP A 14 4.653 3.597 1.205 1.00 0.00 C ATOM 185 CG ASP A 14 5.458 3.098 0.024 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.304 3.658 -1.086 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.266 2.157 0.204 1.00 0.00 O ATOM 0 H ASP A 14 1.653 4.776 1.177 1.00 0.00 H new ATOM 0 HA ASP A 14 2.910 3.384 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.811 4.669 1.321 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.017 3.121 2.116 1.00 0.00 H new ATOM 192 N TRP A 15 1.542 1.714 1.874 1.00 0.00 N ATOM 193 CA TRP A 15 1.055 0.405 2.286 1.00 0.00 C ATOM 194 C TRP A 15 0.893 -0.494 1.066 1.00 0.00 C ATOM 195 O TRP A 15 0.698 -0.003 -0.045 1.00 0.00 O ATOM 196 CB TRP A 15 -0.289 0.541 3.008 1.00 0.00 C ATOM 197 CG TRP A 15 -0.184 0.507 4.500 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.180 1.578 5.343 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.080 -0.657 5.328 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.073 1.154 6.644 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.007 -0.214 6.661 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.036 -2.030 5.071 1.00 0.00 C ATOM 203 CZ2 TRP A 15 0.102 -1.093 7.734 1.00 0.00 C ATOM 204 CZ3 TRP A 15 0.074 -2.903 6.136 1.00 0.00 C ATOM 205 CH2 TRP A 15 0.143 -2.432 7.454 1.00 0.00 C ATOM 0 H TRP A 15 0.829 2.443 1.862 1.00 0.00 H new ATOM 0 HA TRP A 15 1.779 -0.039 2.969 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.758 1.478 2.708 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.948 -0.264 2.682 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.251 2.610 5.032 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.047 1.759 7.465 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.087 -2.402 4.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 0.152 -0.732 8.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.107 -3.966 5.950 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.230 -3.140 8.265 1.00 0.00 H new ATOM 216 N SER A 16 0.995 -1.797 1.253 1.00 0.00 N ATOM 217 CA SER A 16 0.841 -2.729 0.147 1.00 0.00 C ATOM 218 C SER A 16 -0.128 -3.849 0.515 1.00 0.00 C ATOM 219 O SER A 16 -0.037 -4.428 1.595 1.00 0.00 O ATOM 220 CB SER A 16 2.201 -3.300 -0.253 1.00 0.00 C ATOM 221 OG SER A 16 3.213 -2.314 -0.136 1.00 0.00 O ATOM 0 H SER A 16 1.183 -2.234 2.155 1.00 0.00 H new ATOM 0 HA SER A 16 0.425 -2.191 -0.705 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.443 -4.153 0.380 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.160 -3.666 -1.279 1.00 0.00 H new ATOM 0 HG SER A 16 4.076 -2.699 -0.395 1.00 0.00 H new ATOM 227 N PHE A 17 -1.092 -4.098 -0.362 1.00 0.00 N ATOM 228 CA PHE A 17 -2.122 -5.095 -0.109 1.00 0.00 C ATOM 229 C PHE A 17 -2.225 -6.069 -1.269 1.00 0.00 C ATOM 230 O PHE A 17 -2.173 -5.671 -2.432 1.00 0.00 O ATOM 231 CB PHE A 17 -3.476 -4.419 0.110 1.00 0.00 C ATOM 232 CG PHE A 17 -3.481 -3.475 1.276 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.066 -2.166 1.118 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.886 -3.901 2.530 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.050 -1.294 2.185 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.876 -3.033 3.604 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.454 -1.728 3.431 1.00 0.00 C ATOM 0 H PHE A 17 -1.181 -3.620 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.844 -5.644 0.790 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.753 -3.874 -0.792 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.236 -5.184 0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.750 -1.822 0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.213 -4.921 2.669 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.722 -0.274 2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.197 -3.373 4.577 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.441 -1.049 4.270 1.00 0.00 H new ATOM 247 N SER A 18 -2.371 -7.341 -0.946 1.00 0.00 N ATOM 248 CA SER A 18 -2.506 -8.379 -1.958 1.00 0.00 C ATOM 249 C SER A 18 -3.922 -8.385 -2.528 1.00 0.00 C ATOM 250 O SER A 18 -4.185 -8.967 -3.583 1.00 0.00 O ATOM 251 CB SER A 18 -2.184 -9.734 -1.336 1.00 0.00 C ATOM 252 OG SER A 18 -1.817 -9.585 0.029 1.00 0.00 O ATOM 0 H SER A 18 -2.400 -7.684 0.014 1.00 0.00 H new ATOM 0 HA SER A 18 -1.810 -8.179 -2.772 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.050 -10.391 -1.415 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.372 -10.209 -1.887 1.00 0.00 H new ATOM 0 HG SER A 18 -1.616 -10.465 0.412 1.00 0.00 H new ATOM 258 N ARG A 19 -4.829 -7.735 -1.814 1.00 0.00 N ATOM 259 CA ARG A 19 -6.219 -7.640 -2.226 1.00 0.00 C ATOM 260 C ARG A 19 -6.621 -6.204 -2.405 1.00 0.00 C ATOM 261 O ARG A 19 -6.435 -5.361 -1.525 1.00 0.00 O ATOM 262 CB ARG A 19 -7.135 -8.310 -1.203 1.00 0.00 C ATOM 263 CG ARG A 19 -7.687 -9.646 -1.664 1.00 0.00 C ATOM 264 CD ARG A 19 -8.227 -10.456 -0.499 1.00 0.00 C ATOM 265 NE ARG A 19 -9.397 -9.824 0.118 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.139 -10.395 1.066 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.829 -11.600 1.527 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.181 -9.745 1.568 1.00 0.00 N ATOM 0 H ARG A 19 -4.622 -7.260 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.321 -8.157 -3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.583 -8.455 -0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.966 -7.641 -0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.481 -9.481 -2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.903 -10.210 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.495 -11.454 -0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.445 -10.578 0.250 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.659 -8.890 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.018 -12.095 1.156 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.401 -12.031 2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.412 -8.811 1.228 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.751 -10.179 2.294 1.00 0.00 H new ATOM 282 N SER A 20 -7.222 -5.964 -3.542 1.00 0.00 N ATOM 283 CA SER A 20 -7.720 -4.674 -3.909 1.00 0.00 C ATOM 284 C SER A 20 -8.791 -4.215 -2.926 1.00 0.00 C ATOM 285 O SER A 20 -8.844 -3.051 -2.537 1.00 0.00 O ATOM 286 CB SER A 20 -8.275 -4.814 -5.307 1.00 0.00 C ATOM 287 OG SER A 20 -9.019 -6.016 -5.438 1.00 0.00 O ATOM 0 H SER A 20 -7.380 -6.680 -4.251 1.00 0.00 H new ATOM 0 HA SER A 20 -6.934 -3.919 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.912 -3.960 -5.537 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.459 -4.806 -6.029 1.00 0.00 H new ATOM 0 HG SER A 20 -8.479 -6.686 -5.907 1.00 0.00 H new ATOM 293 N ASP A 21 -9.576 -5.175 -2.458 1.00 0.00 N ATOM 294 CA ASP A 21 -10.617 -4.918 -1.474 1.00 0.00 C ATOM 295 C ASP A 21 -10.016 -4.455 -0.147 1.00 0.00 C ATOM 296 O ASP A 21 -10.527 -3.531 0.486 1.00 0.00 O ATOM 297 CB ASP A 21 -11.455 -6.189 -1.277 1.00 0.00 C ATOM 298 CG ASP A 21 -11.984 -6.357 0.131 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.980 -5.692 0.480 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.406 -7.163 0.892 1.00 0.00 O ATOM 0 H ASP A 21 -9.509 -6.150 -2.749 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.259 -4.117 -1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.295 -6.171 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.848 -7.057 -1.534 1.00 0.00 H new ATOM 305 N HIS A 22 -8.891 -5.050 0.236 1.00 0.00 N ATOM 306 CA HIS A 22 -8.211 -4.662 1.467 1.00 0.00 C ATOM 307 C HIS A 22 -7.560 -3.298 1.310 1.00 0.00 C ATOM 308 O HIS A 22 -7.579 -2.482 2.231 1.00 0.00 O ATOM 309 CB HIS A 22 -7.161 -5.699 1.861 1.00 0.00 C ATOM 310 CG HIS A 22 -7.665 -6.705 2.852 1.00 0.00 C ATOM 311 ND1 HIS A 22 -6.925 -7.133 3.932 1.00 0.00 N ATOM 312 CD2 HIS A 22 -8.849 -7.359 2.928 1.00 0.00 C ATOM 313 CE1 HIS A 22 -7.632 -8.004 4.630 1.00 0.00 C ATOM 314 NE2 HIS A 22 -8.804 -8.159 4.044 1.00 0.00 N ATOM 0 H HIS A 22 -8.433 -5.798 -0.284 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.958 -4.608 2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.821 -6.220 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.295 -5.188 2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.675 -7.268 2.239 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.305 -8.505 5.529 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.553 -8.772 4.366 1.00 0.00 H new ATOM 323 N LEU A 23 -7.033 -3.035 0.123 1.00 0.00 N ATOM 324 CA LEU A 23 -6.441 -1.745 -0.174 1.00 0.00 C ATOM 325 C LEU A 23 -7.507 -0.661 -0.147 1.00 0.00 C ATOM 326 O LEU A 23 -7.309 0.398 0.442 1.00 0.00 O ATOM 327 CB LEU A 23 -5.754 -1.769 -1.537 1.00 0.00 C ATOM 328 CG LEU A 23 -5.243 -0.413 -2.022 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.962 -0.041 -1.300 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.019 -0.431 -3.520 1.00 0.00 C ATOM 0 H LEU A 23 -7.005 -3.701 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.692 -1.526 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.915 -2.463 -1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.454 -2.162 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.999 0.339 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.611 0.927 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.151 0.014 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.201 -0.797 -1.495 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.655 0.544 -3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.282 -1.195 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.958 -0.655 -4.026 1.00 0.00 H new ATOM 342 N ALA A 24 -8.662 -0.964 -0.724 1.00 0.00 N ATOM 343 CA ALA A 24 -9.782 -0.039 -0.722 1.00 0.00 C ATOM 344 C ALA A 24 -10.267 0.214 0.699 1.00 0.00 C ATOM 345 O ALA A 24 -10.673 1.324 1.039 1.00 0.00 O ATOM 346 CB ALA A 24 -10.908 -0.581 -1.583 1.00 0.00 C ATOM 0 H ALA A 24 -8.846 -1.847 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.450 0.911 -1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.742 0.120 -1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.554 -0.711 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.238 -1.542 -1.188 1.00 0.00 H new ATOM 352 N LEU A 25 -10.159 -0.811 1.539 1.00 0.00 N ATOM 353 CA LEU A 25 -10.535 -0.706 2.946 1.00 0.00 C ATOM 354 C LEU A 25 -9.570 0.206 3.698 1.00 0.00 C ATOM 355 O LEU A 25 -9.923 0.797 4.719 1.00 0.00 O ATOM 356 CB LEU A 25 -10.545 -2.093 3.595 1.00 0.00 C ATOM 357 CG LEU A 25 -11.772 -2.415 4.453 1.00 0.00 C ATOM 358 CD1 LEU A 25 -13.052 -1.961 3.766 1.00 0.00 C ATOM 359 CD2 LEU A 25 -11.826 -3.906 4.751 1.00 0.00 C ATOM 0 H LEU A 25 -9.811 -1.731 1.267 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.535 -0.276 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.468 -2.843 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.654 -2.190 4.216 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.685 -1.871 5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.908 -2.201 4.396 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.014 -0.884 3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.152 -2.472 2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.702 -4.123 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.888 -4.462 3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.926 -4.202 5.290 1.00 0.00 H new ATOM 371 N HIS A 26 -8.348 0.306 3.191 1.00 0.00 N ATOM 372 CA HIS A 26 -7.325 1.137 3.807 1.00 0.00 C ATOM 373 C HIS A 26 -7.358 2.547 3.222 1.00 0.00 C ATOM 374 O HIS A 26 -6.989 3.519 3.881 1.00 0.00 O ATOM 375 CB HIS A 26 -5.939 0.504 3.599 1.00 0.00 C ATOM 376 CG HIS A 26 -4.792 1.424 3.902 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.340 1.686 5.168 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.044 2.191 3.071 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.363 2.595 5.074 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.141 2.941 3.817 1.00 0.00 N ATOM 0 H HIS A 26 -8.041 -0.182 2.349 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.525 1.204 4.876 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.857 -0.381 4.230 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.857 0.167 2.566 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.687 1.263 6.029 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.135 2.216 1.995 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.823 2.996 5.919 1.00 0.00 H new ATOM 388 N ARG A 27 -7.712 2.641 1.952 1.00 0.00 N ATOM 389 CA ARG A 27 -7.683 3.917 1.258 1.00 0.00 C ATOM 390 C ARG A 27 -9.011 4.647 1.378 1.00 0.00 C ATOM 391 O ARG A 27 -9.250 5.622 0.670 1.00 0.00 O ATOM 392 CB ARG A 27 -7.319 3.724 -0.214 1.00 0.00 C ATOM 393 CG ARG A 27 -5.935 3.129 -0.422 1.00 0.00 C ATOM 394 CD ARG A 27 -5.136 3.893 -1.467 1.00 0.00 C ATOM 395 NE ARG A 27 -5.717 5.203 -1.765 1.00 0.00 N ATOM 396 CZ ARG A 27 -6.329 5.511 -2.911 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.405 4.616 -3.891 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.850 6.722 -3.072 1.00 0.00 N ATOM 0 H ARG A 27 -8.021 1.853 1.383 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.917 4.530 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.059 3.075 -0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.373 4.686 -0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.393 3.134 0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.031 2.088 -0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.113 4.024 -1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.084 3.304 -2.383 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.650 5.928 -1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.995 3.690 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.873 4.855 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.781 7.411 -2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.319 6.964 -3.945 1.00 0.00 H new ATOM 412 N LYS A 28 -9.811 4.262 2.364 1.00 0.00 N ATOM 413 CA LYS A 28 -11.048 4.970 2.658 1.00 0.00 C ATOM 414 C LYS A 28 -10.726 6.375 3.146 1.00 0.00 C ATOM 415 O LYS A 28 -11.236 7.360 2.617 1.00 0.00 O ATOM 416 CB LYS A 28 -11.867 4.219 3.710 1.00 0.00 C ATOM 417 CG LYS A 28 -12.269 2.820 3.278 1.00 0.00 C ATOM 418 CD LYS A 28 -13.606 2.417 3.874 1.00 0.00 C ATOM 419 CE LYS A 28 -14.765 3.081 3.148 1.00 0.00 C ATOM 420 NZ LYS A 28 -15.661 3.804 4.086 1.00 0.00 N ATOM 0 H LYS A 28 -9.625 3.465 2.972 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.643 5.031 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.288 4.154 4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.765 4.793 3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.326 2.776 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.503 2.109 3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.716 1.334 3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.632 2.690 4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.377 3.778 2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.337 2.326 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.439 4.243 3.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.051 3.134 4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -15.121 4.541 4.583 1.00 0.00 H new ATOM 434 N ARG A 29 -9.767 6.460 4.067 1.00 0.00 N ATOM 435 CA ARG A 29 -9.284 7.735 4.569 1.00 0.00 C ATOM 436 C ARG A 29 -8.369 8.415 3.552 1.00 0.00 C ATOM 437 O ARG A 29 -7.799 9.472 3.821 1.00 0.00 O ATOM 438 CB ARG A 29 -8.542 7.531 5.894 1.00 0.00 C ATOM 439 CG ARG A 29 -7.255 6.727 5.769 1.00 0.00 C ATOM 440 CD ARG A 29 -6.073 7.455 6.396 1.00 0.00 C ATOM 441 NE ARG A 29 -6.272 7.710 7.823 1.00 0.00 N ATOM 442 CZ ARG A 29 -5.633 8.659 8.508 1.00 0.00 C ATOM 443 NH1 ARG A 29 -4.709 9.409 7.918 1.00 0.00 N ATOM 444 NH2 ARG A 29 -5.904 8.846 9.792 1.00 0.00 N ATOM 0 H ARG A 29 -9.308 5.649 4.481 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.144 8.383 4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.308 8.506 6.321 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.206 7.027 6.596 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.383 5.758 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.047 6.534 4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.169 6.862 6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.916 8.401 5.878 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.941 7.126 8.325 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.484 9.261 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.225 10.133 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.601 8.264 10.256 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.415 9.572 10.316 1.00 0.00 H new ATOM 458 N HIS A 30 -8.264 7.818 2.372 1.00 0.00 N ATOM 459 CA HIS A 30 -7.469 8.378 1.288 1.00 0.00 C ATOM 460 C HIS A 30 -8.374 8.796 0.134 1.00 0.00 C ATOM 461 O HIS A 30 -7.902 9.243 -0.910 1.00 0.00 O ATOM 462 CB HIS A 30 -6.452 7.357 0.773 1.00 0.00 C ATOM 463 CG HIS A 30 -5.422 6.930 1.771 1.00 0.00 C ATOM 464 ND1 HIS A 30 -4.989 7.700 2.823 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.728 5.769 1.848 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.067 6.990 3.492 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.871 5.808 2.937 1.00 0.00 N ATOM 0 H HIS A 30 -8.724 6.938 2.140 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.939 9.247 1.678 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.990 6.474 0.428 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.943 7.779 -0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.827 4.939 1.164 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.551 7.341 4.373 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.227 5.079 3.244 1.00 0.00 H new