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 -169:sc= 0.706 USER MOD Set 1.2: A 13 CYS SG : rot 120:sc= 0.331 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.209 K(o=0.36,f=-1.4) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.886 K(o=0.36,f=-2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -2.19! C(o=-2.2!,f=-1.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0719 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 22 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0.0094) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.006 -5.072 -2.968 1.00 0.00 N ATOM 62 CA LYS A 6 1.839 -5.772 -3.471 1.00 0.00 C ATOM 63 C LYS A 6 1.231 -5.030 -4.650 1.00 0.00 C ATOM 64 O LYS A 6 1.511 -3.849 -4.864 1.00 0.00 O ATOM 65 CB LYS A 6 0.819 -5.945 -2.353 1.00 0.00 C ATOM 66 CG LYS A 6 1.015 -7.217 -1.542 1.00 0.00 C ATOM 67 CD LYS A 6 1.946 -6.996 -0.362 1.00 0.00 C ATOM 68 CE LYS A 6 1.395 -7.627 0.908 1.00 0.00 C ATOM 69 NZ LYS A 6 2.458 -7.832 1.926 1.00 0.00 N ATOM 0 HA LYS A 6 2.144 -6.758 -3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.875 -5.086 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.182 -5.949 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.049 -7.571 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.421 -7.998 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.925 -7.420 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.090 -5.927 -0.206 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.613 -6.990 1.321 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.932 -8.584 0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.045 -8.264 2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.191 -8.460 1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.883 -6.916 2.174 1.00 0.00 H new ATOM 83 N PRO A 7 0.436 -5.739 -5.466 1.00 0.00 N ATOM 84 CA PRO A 7 -0.177 -5.175 -6.672 1.00 0.00 C ATOM 85 C PRO A 7 -1.097 -4.005 -6.353 1.00 0.00 C ATOM 86 O PRO A 7 -1.294 -3.102 -7.169 1.00 0.00 O ATOM 87 CB PRO A 7 -0.974 -6.343 -7.266 1.00 0.00 C ATOM 88 CG PRO A 7 -1.081 -7.350 -6.173 1.00 0.00 C ATOM 89 CD PRO A 7 0.126 -7.166 -5.309 1.00 0.00 C ATOM 0 HA PRO A 7 0.571 -4.775 -7.356 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.960 -6.017 -7.597 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.468 -6.761 -8.136 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.996 -7.204 -5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.118 -8.361 -6.579 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.080 -7.421 -4.270 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.954 -7.796 -5.634 1.00 0.00 H new ATOM 97 N PHE A 8 -1.584 -3.985 -5.125 1.00 0.00 N ATOM 98 CA PHE A 8 -2.400 -2.894 -4.640 1.00 0.00 C ATOM 99 C PHE A 8 -1.632 -2.135 -3.572 1.00 0.00 C ATOM 100 O PHE A 8 -1.302 -2.687 -2.520 1.00 0.00 O ATOM 101 CB PHE A 8 -3.720 -3.430 -4.090 1.00 0.00 C ATOM 102 CG PHE A 8 -4.363 -4.438 -4.992 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.145 -4.028 -6.058 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.181 -5.794 -4.778 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.736 -4.954 -6.894 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.770 -6.725 -5.609 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.549 -6.306 -6.670 1.00 0.00 C ATOM 0 H PHE A 8 -1.424 -4.724 -4.440 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.631 -2.213 -5.459 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.544 -3.884 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.407 -2.598 -3.935 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.294 -2.974 -6.237 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.571 -6.127 -3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.344 -4.623 -7.723 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.622 -7.780 -5.430 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.011 -7.032 -7.323 1.00 0.00 H new ATOM 117 N GLN A 9 -1.172 -0.955 -3.937 1.00 0.00 N ATOM 118 CA GLN A 9 -0.257 -0.205 -3.101 1.00 0.00 C ATOM 119 C GLN A 9 -0.808 1.185 -2.786 1.00 0.00 C ATOM 120 O GLN A 9 -1.342 1.868 -3.663 1.00 0.00 O ATOM 121 CB GLN A 9 1.094 -0.120 -3.810 1.00 0.00 C ATOM 122 CG GLN A 9 1.820 1.189 -3.616 1.00 0.00 C ATOM 123 CD GLN A 9 3.047 1.046 -2.752 1.00 0.00 C ATOM 124 OE1 GLN A 9 3.890 0.179 -2.978 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.152 1.892 -1.751 1.00 0.00 N ATOM 0 H GLN A 9 -1.419 -0.493 -4.812 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.133 -0.717 -2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.730 -0.930 -3.453 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.941 -0.282 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.109 1.588 -4.588 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.143 1.913 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.429 2.596 -1.600 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.956 1.845 -1.125 1.00 0.00 H new ATOM 134 N CYS A 10 -0.623 1.617 -1.542 1.00 0.00 N ATOM 135 CA CYS A 10 -1.025 2.956 -1.138 1.00 0.00 C ATOM 136 C CYS A 10 0.072 3.950 -1.498 1.00 0.00 C ATOM 137 O CYS A 10 1.225 3.781 -1.098 1.00 0.00 O ATOM 138 CB CYS A 10 -1.309 3.037 0.373 1.00 0.00 C ATOM 139 SG CYS A 10 -1.282 4.752 1.011 1.00 0.00 S ATOM 0 H CYS A 10 -0.199 1.060 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.946 3.200 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.283 2.593 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.569 2.443 0.909 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.296 4.732 2.311 1.00 0.00 H new ATOM 144 N PRO A 11 -0.266 5.009 -2.238 1.00 0.00 N ATOM 145 CA PRO A 11 0.696 6.036 -2.624 1.00 0.00 C ATOM 146 C PRO A 11 0.919 7.069 -1.521 1.00 0.00 C ATOM 147 O PRO A 11 1.687 8.016 -1.691 1.00 0.00 O ATOM 148 CB PRO A 11 0.031 6.678 -3.835 1.00 0.00 C ATOM 149 CG PRO A 11 -1.429 6.558 -3.564 1.00 0.00 C ATOM 150 CD PRO A 11 -1.610 5.283 -2.778 1.00 0.00 C ATOM 0 HA PRO A 11 1.686 5.626 -2.824 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.330 7.720 -3.946 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.307 6.167 -4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.792 7.417 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.996 6.525 -4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.344 5.405 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.960 4.468 -3.412 1.00 0.00 H new ATOM 158 N ASP A 12 0.224 6.903 -0.400 1.00 0.00 N ATOM 159 CA ASP A 12 0.327 7.856 0.702 1.00 0.00 C ATOM 160 C ASP A 12 1.238 7.339 1.814 1.00 0.00 C ATOM 161 O ASP A 12 2.210 7.998 2.189 1.00 0.00 O ATOM 162 CB ASP A 12 -1.060 8.178 1.267 1.00 0.00 C ATOM 163 CG ASP A 12 -1.023 9.305 2.279 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.240 10.261 2.088 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.775 9.245 3.270 1.00 0.00 O ATOM 0 H ASP A 12 -0.412 6.124 -0.230 1.00 0.00 H new ATOM 0 HA ASP A 12 0.770 8.768 0.302 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.729 8.449 0.450 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.475 7.286 1.736 1.00 0.00 H new ATOM 170 N CYS A 13 0.928 6.159 2.335 1.00 0.00 N ATOM 171 CA CYS A 13 1.716 5.574 3.416 1.00 0.00 C ATOM 172 C CYS A 13 2.705 4.550 2.880 1.00 0.00 C ATOM 173 O CYS A 13 3.497 3.981 3.639 1.00 0.00 O ATOM 174 CB CYS A 13 0.802 4.895 4.435 1.00 0.00 C ATOM 175 SG CYS A 13 -0.807 5.708 4.672 1.00 0.00 S ATOM 0 H CYS A 13 0.140 5.589 2.029 1.00 0.00 H new ATOM 0 HA CYS A 13 2.266 6.383 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.631 3.866 4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.318 4.853 5.394 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.761 4.878 4.370 1.00 0.00 H new ATOM 180 N ASP A 14 2.553 4.232 1.601 1.00 0.00 N ATOM 181 CA ASP A 14 3.336 3.186 0.950 1.00 0.00 C ATOM 182 C ASP A 14 2.914 1.816 1.464 1.00 0.00 C ATOM 183 O ASP A 14 3.698 0.869 1.471 1.00 0.00 O ATOM 184 CB ASP A 14 4.841 3.392 1.149 1.00 0.00 C ATOM 185 CG ASP A 14 5.637 3.094 -0.106 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.743 1.908 -0.483 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.154 4.049 -0.727 1.00 0.00 O ATOM 0 H ASP A 14 1.883 4.691 0.984 1.00 0.00 H new ATOM 0 HA ASP A 14 3.138 3.243 -0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.026 4.421 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.189 2.749 1.958 1.00 0.00 H new ATOM 192 N TRP A 15 1.649 1.714 1.852 1.00 0.00 N ATOM 193 CA TRP A 15 1.085 0.457 2.319 1.00 0.00 C ATOM 194 C TRP A 15 0.914 -0.506 1.152 1.00 0.00 C ATOM 195 O TRP A 15 0.757 -0.082 0.009 1.00 0.00 O ATOM 196 CB TRP A 15 -0.269 0.700 2.987 1.00 0.00 C ATOM 197 CG TRP A 15 -0.213 0.696 4.482 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.193 1.785 5.297 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.177 -0.451 5.339 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.142 1.391 6.609 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.127 0.023 6.664 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.176 -1.830 5.118 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.082 -0.835 7.760 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.129 -2.681 6.206 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.081 -2.180 7.515 1.00 0.00 C ATOM 0 H TRP A 15 0.991 2.494 1.852 1.00 0.00 H new ATOM 0 HA TRP A 15 1.768 0.020 3.047 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.663 1.659 2.650 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.970 -0.067 2.657 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.214 2.811 4.960 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.119 2.016 7.415 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.211 -2.225 4.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.049 -0.451 8.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.129 -3.749 6.046 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.043 -2.870 8.345 1.00 0.00 H new ATOM 216 N SER A 16 0.978 -1.794 1.431 1.00 0.00 N ATOM 217 CA SER A 16 0.852 -2.795 0.387 1.00 0.00 C ATOM 218 C SER A 16 -0.193 -3.843 0.754 1.00 0.00 C ATOM 219 O SER A 16 -0.209 -4.352 1.878 1.00 0.00 O ATOM 220 CB SER A 16 2.205 -3.461 0.141 1.00 0.00 C ATOM 221 OG SER A 16 3.231 -2.818 0.880 1.00 0.00 O ATOM 0 H SER A 16 1.116 -2.172 2.368 1.00 0.00 H new ATOM 0 HA SER A 16 0.524 -2.299 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.153 -4.513 0.423 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.443 -3.428 -0.922 1.00 0.00 H new ATOM 0 HG SER A 16 4.087 -3.263 0.707 1.00 0.00 H new ATOM 227 N PHE A 17 -1.094 -4.117 -0.181 1.00 0.00 N ATOM 228 CA PHE A 17 -2.171 -5.074 0.032 1.00 0.00 C ATOM 229 C PHE A 17 -2.272 -6.027 -1.147 1.00 0.00 C ATOM 230 O PHE A 17 -2.223 -5.604 -2.302 1.00 0.00 O ATOM 231 CB PHE A 17 -3.505 -4.345 0.211 1.00 0.00 C ATOM 232 CG PHE A 17 -3.492 -3.344 1.326 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.034 -2.054 1.110 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.923 -3.697 2.589 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.010 -1.135 2.135 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.897 -2.783 3.621 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.438 -1.499 3.395 1.00 0.00 C ATOM 0 H PHE A 17 -1.099 -3.684 -1.104 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.948 -5.642 0.935 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.761 -3.838 -0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.289 -5.078 0.400 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.692 -1.766 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.284 -4.699 2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.657 -0.131 1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.235 -3.070 4.606 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.414 -0.782 4.203 1.00 0.00 H new ATOM 247 N SER A 18 -2.409 -7.310 -0.859 1.00 0.00 N ATOM 248 CA SER A 18 -2.533 -8.315 -1.901 1.00 0.00 C ATOM 249 C SER A 18 -3.984 -8.410 -2.360 1.00 0.00 C ATOM 250 O SER A 18 -4.288 -9.017 -3.386 1.00 0.00 O ATOM 251 CB SER A 18 -2.043 -9.663 -1.374 1.00 0.00 C ATOM 252 OG SER A 18 -1.427 -9.515 -0.102 1.00 0.00 O ATOM 0 H SER A 18 -2.437 -7.681 0.091 1.00 0.00 H new ATOM 0 HA SER A 18 -1.920 -8.031 -2.756 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.882 -10.355 -1.298 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.333 -10.097 -2.078 1.00 0.00 H new ATOM 0 HG SER A 18 -1.122 -10.390 0.218 1.00 0.00 H new ATOM 258 N ARG A 19 -4.864 -7.742 -1.624 1.00 0.00 N ATOM 259 CA ARG A 19 -6.273 -7.679 -1.975 1.00 0.00 C ATOM 260 C ARG A 19 -6.669 -6.268 -2.297 1.00 0.00 C ATOM 261 O ARG A 19 -6.409 -5.334 -1.537 1.00 0.00 O ATOM 262 CB ARG A 19 -7.151 -8.201 -0.835 1.00 0.00 C ATOM 263 CG ARG A 19 -7.778 -9.557 -1.104 1.00 0.00 C ATOM 264 CD ARG A 19 -8.559 -10.052 0.103 1.00 0.00 C ATOM 265 NE ARG A 19 -9.853 -9.382 0.247 1.00 0.00 N ATOM 266 CZ ARG A 19 -11.030 -9.980 0.052 1.00 0.00 C ATOM 267 NH1 ARG A 19 -11.079 -11.251 -0.333 1.00 0.00 N ATOM 268 NH2 ARG A 19 -12.153 -9.302 0.248 1.00 0.00 N ATOM 0 H ARG A 19 -4.621 -7.233 -0.774 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.423 -8.310 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.550 -8.265 0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.944 -7.478 -0.642 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.441 -9.489 -1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.999 -10.277 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.718 -11.127 0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.968 -9.892 1.005 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.855 -8.397 0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.215 -11.773 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.980 -11.705 -0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.115 -8.327 0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.055 -9.755 0.100 1.00 0.00 H new ATOM 282 N SER A 20 -7.345 -6.146 -3.409 1.00 0.00 N ATOM 283 CA SER A 20 -7.845 -4.894 -3.883 1.00 0.00 C ATOM 284 C SER A 20 -8.815 -4.290 -2.875 1.00 0.00 C ATOM 285 O SER A 20 -8.732 -3.110 -2.534 1.00 0.00 O ATOM 286 CB SER A 20 -8.529 -5.170 -5.204 1.00 0.00 C ATOM 287 OG SER A 20 -9.443 -6.250 -5.090 1.00 0.00 O ATOM 0 H SER A 20 -7.565 -6.934 -4.019 1.00 0.00 H new ATOM 0 HA SER A 20 -7.039 -4.172 -4.014 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.057 -4.276 -5.538 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.781 -5.401 -5.963 1.00 0.00 H new ATOM 0 HG SER A 20 -9.873 -6.407 -5.956 1.00 0.00 H new ATOM 293 N ASP A 21 -9.675 -5.143 -2.339 1.00 0.00 N ATOM 294 CA ASP A 21 -10.650 -4.742 -1.338 1.00 0.00 C ATOM 295 C ASP A 21 -9.961 -4.291 -0.050 1.00 0.00 C ATOM 296 O ASP A 21 -10.418 -3.358 0.607 1.00 0.00 O ATOM 297 CB ASP A 21 -11.611 -5.909 -1.068 1.00 0.00 C ATOM 298 CG ASP A 21 -12.048 -6.013 0.377 1.00 0.00 C ATOM 299 OD1 ASP A 21 -13.011 -5.318 0.761 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.441 -6.809 1.126 1.00 0.00 O ATOM 0 H ASP A 21 -9.716 -6.132 -2.586 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.218 -3.892 -1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.493 -5.795 -1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.128 -6.841 -1.361 1.00 0.00 H new ATOM 305 N HIS A 22 -8.818 -4.896 0.265 1.00 0.00 N ATOM 306 CA HIS A 22 -8.066 -4.514 1.459 1.00 0.00 C ATOM 307 C HIS A 22 -7.425 -3.146 1.278 1.00 0.00 C ATOM 308 O HIS A 22 -7.445 -2.322 2.192 1.00 0.00 O ATOM 309 CB HIS A 22 -6.996 -5.552 1.798 1.00 0.00 C ATOM 310 CG HIS A 22 -7.464 -6.573 2.789 1.00 0.00 C ATOM 311 ND1 HIS A 22 -6.720 -6.969 3.878 1.00 0.00 N ATOM 312 CD2 HIS A 22 -8.623 -7.268 2.860 1.00 0.00 C ATOM 313 CE1 HIS A 22 -7.404 -7.856 4.575 1.00 0.00 C ATOM 314 NE2 HIS A 22 -8.558 -8.054 3.980 1.00 0.00 N ATOM 0 H HIS A 22 -8.395 -5.645 -0.283 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.771 -4.466 2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.685 -6.057 0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.118 -5.044 2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.446 -7.213 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.071 -8.338 5.482 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.288 -8.690 4.300 1.00 0.00 H new ATOM 323 N LEU A 23 -6.909 -2.887 0.080 1.00 0.00 N ATOM 324 CA LEU A 23 -6.330 -1.590 -0.228 1.00 0.00 C ATOM 325 C LEU A 23 -7.413 -0.527 -0.208 1.00 0.00 C ATOM 326 O LEU A 23 -7.235 0.539 0.371 1.00 0.00 O ATOM 327 CB LEU A 23 -5.646 -1.604 -1.594 1.00 0.00 C ATOM 328 CG LEU A 23 -5.134 -0.238 -2.063 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.842 0.114 -1.347 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.938 -0.221 -3.571 1.00 0.00 C ATOM 0 H LEU A 23 -6.881 -3.557 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.579 -1.363 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.808 -2.300 -1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.348 -1.988 -2.334 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.883 0.514 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.489 1.087 -1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.020 0.151 -0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.088 -0.642 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.574 0.759 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.211 -0.983 -3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.888 -0.427 -4.064 1.00 0.00 H new ATOM 342 N ALA A 24 -8.556 -0.854 -0.798 1.00 0.00 N ATOM 343 CA ALA A 24 -9.697 0.048 -0.811 1.00 0.00 C ATOM 344 C ALA A 24 -10.181 0.321 0.608 1.00 0.00 C ATOM 345 O ALA A 24 -10.537 1.446 0.941 1.00 0.00 O ATOM 346 CB ALA A 24 -10.823 -0.527 -1.659 1.00 0.00 C ATOM 0 H ALA A 24 -8.716 -1.741 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.382 0.993 -1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.668 0.161 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.473 -0.668 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.136 -1.486 -1.247 1.00 0.00 H new ATOM 352 N LEU A 25 -10.096 -0.693 1.465 1.00 0.00 N ATOM 353 CA LEU A 25 -10.456 -0.546 2.874 1.00 0.00 C ATOM 354 C LEU A 25 -9.494 0.407 3.577 1.00 0.00 C ATOM 355 O LEU A 25 -9.840 1.039 4.574 1.00 0.00 O ATOM 356 CB LEU A 25 -10.433 -1.909 3.572 1.00 0.00 C ATOM 357 CG LEU A 25 -11.803 -2.541 3.828 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.716 -4.056 3.739 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.338 -2.121 5.189 1.00 0.00 C ATOM 0 H LEU A 25 -9.780 -1.628 1.208 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.463 -0.133 2.928 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.842 -2.597 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.918 -1.800 4.527 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.492 -2.188 3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.699 -4.488 3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.374 -4.343 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.012 -4.424 4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.313 -2.580 5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.648 -2.446 5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.437 -1.036 5.222 1.00 0.00 H new ATOM 371 N HIS A 26 -8.284 0.503 3.048 1.00 0.00 N ATOM 372 CA HIS A 26 -7.265 1.364 3.620 1.00 0.00 C ATOM 373 C HIS A 26 -7.325 2.763 3.006 1.00 0.00 C ATOM 374 O HIS A 26 -7.064 3.758 3.676 1.00 0.00 O ATOM 375 CB HIS A 26 -5.880 0.741 3.404 1.00 0.00 C ATOM 376 CG HIS A 26 -4.737 1.659 3.720 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.328 1.963 4.992 1.00 0.00 N ATOM 378 CD2 HIS A 26 -3.952 2.388 2.889 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.338 2.859 4.897 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.069 3.161 3.638 1.00 0.00 N ATOM 0 H HIS A 26 -7.984 -0.009 2.218 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.450 1.460 4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.795 -0.153 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.797 0.419 2.366 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.709 1.576 5.855 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.004 2.372 1.810 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.822 3.284 5.745 1.00 0.00 H new ATOM 388 N ARG A 27 -7.586 2.831 1.711 1.00 0.00 N ATOM 389 CA ARG A 27 -7.580 4.107 1.008 1.00 0.00 C ATOM 390 C ARG A 27 -8.953 4.775 1.059 1.00 0.00 C ATOM 391 O ARG A 27 -9.105 5.919 0.642 1.00 0.00 O ATOM 392 CB ARG A 27 -7.116 3.928 -0.443 1.00 0.00 C ATOM 393 CG ARG A 27 -5.764 3.235 -0.561 1.00 0.00 C ATOM 394 CD ARG A 27 -4.830 3.919 -1.556 1.00 0.00 C ATOM 395 NE ARG A 27 -5.096 5.352 -1.705 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.096 5.996 -2.877 1.00 0.00 C ATOM 397 NH1 ARG A 27 -4.965 5.328 -4.017 1.00 0.00 N ATOM 398 NH2 ARG A 27 -5.232 7.314 -2.907 1.00 0.00 N ATOM 0 H ARG A 27 -7.804 2.024 1.126 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.872 4.762 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.862 3.349 -0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.059 4.905 -0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.287 3.210 0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.917 2.200 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.799 3.779 -1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.927 3.435 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.293 5.892 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.863 4.313 -4.005 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.966 5.830 -4.905 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.336 7.836 -2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.232 7.806 -3.800 1.00 0.00 H new ATOM 412 N LYS A 28 -9.933 4.089 1.640 1.00 0.00 N ATOM 413 CA LYS A 28 -11.268 4.660 1.790 1.00 0.00 C ATOM 414 C LYS A 28 -11.251 5.802 2.801 1.00 0.00 C ATOM 415 O LYS A 28 -11.928 6.815 2.619 1.00 0.00 O ATOM 416 CB LYS A 28 -12.287 3.590 2.206 1.00 0.00 C ATOM 417 CG LYS A 28 -12.086 3.039 3.608 1.00 0.00 C ATOM 418 CD LYS A 28 -13.387 2.500 4.180 1.00 0.00 C ATOM 419 CE LYS A 28 -13.143 1.614 5.389 1.00 0.00 C ATOM 420 NZ LYS A 28 -14.413 1.100 5.962 1.00 0.00 N ATOM 0 H LYS A 28 -9.830 3.145 2.012 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.573 5.056 0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.289 4.014 2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.239 2.765 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.339 2.245 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.698 3.824 4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.033 3.331 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.915 1.933 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.508 0.776 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.603 2.178 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.205 0.500 6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.009 1.899 6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.916 0.541 5.244 1.00 0.00 H new ATOM 434 N ARG A 29 -10.389 5.685 3.808 1.00 0.00 N ATOM 435 CA ARG A 29 -10.215 6.748 4.781 1.00 0.00 C ATOM 436 C ARG A 29 -9.369 7.861 4.182 1.00 0.00 C ATOM 437 O ARG A 29 -9.433 9.010 4.613 1.00 0.00 O ATOM 438 CB ARG A 29 -9.570 6.219 6.069 1.00 0.00 C ATOM 439 CG ARG A 29 -8.321 5.382 5.848 1.00 0.00 C ATOM 440 CD ARG A 29 -7.079 6.064 6.404 1.00 0.00 C ATOM 441 NE ARG A 29 -7.135 6.217 7.855 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.421 7.111 8.541 1.00 0.00 C ATOM 443 NH1 ARG A 29 -5.669 8.000 7.904 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.486 7.130 9.865 1.00 0.00 N ATOM 0 H ARG A 29 -9.804 4.865 3.967 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.197 7.144 5.039 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.317 7.065 6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.303 5.620 6.609 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.446 4.410 6.324 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.189 5.200 4.781 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.197 5.483 6.136 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.967 7.045 5.941 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.759 5.602 8.377 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.635 8.002 6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.125 8.681 8.434 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.081 6.462 10.356 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.941 7.812 10.393 1.00 0.00 H new ATOM 458 N HIS A 30 -8.659 7.526 3.110 1.00 0.00 N ATOM 459 CA HIS A 30 -7.857 8.497 2.378 1.00 0.00 C ATOM 460 C HIS A 30 -8.749 9.361 1.500 1.00 0.00 C ATOM 461 O HIS A 30 -8.334 10.408 1.004 1.00 0.00 O ATOM 462 CB HIS A 30 -6.813 7.786 1.514 1.00 0.00 C ATOM 463 CG HIS A 30 -5.659 7.229 2.290 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.219 7.743 3.484 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.842 6.182 2.009 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.171 7.015 3.883 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.900 6.054 3.023 1.00 0.00 N ATOM 0 H HIS A 30 -8.624 6.581 2.727 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.344 9.133 3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.297 6.975 0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.433 8.487 0.770 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.913 5.549 1.137 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.618 7.192 4.793 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.155 5.361 3.088 1.00 0.00 H new