USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 207 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 30 LYS NZ :NH3+ 166:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 MET CE :methyl 168:sc= 0 (180deg=-0.176) USER MOD Set 2.1: A 19 THR OG1 : rot 86:sc= 0.223 USER MOD Set 2.2: A 20 ASN : amide:sc= 0.146 X(o=0.35,f=0.085) USER MOD Set 2.3: A 23 HIS : no HD1:sc= -0.0187 X(o=0.35,f=0.3) USER MOD Set 3.1: A 9 CYS SG : rot -10:sc= 0.781 USER MOD Set 3.2: A 14 CYS SG : rot 160:sc= 0.469 USER MOD Set 3.3: A 27 HIS : no HD1:sc= 0.945 K(o=3.2,f=-6.8!) USER MOD Set 3.4: A 31 HIS : no HD1:sc= 1.03 K(o=3.2,f=-6.5!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0612 USER MOD Single : A 16 GLN : amide:sc=-0.00219 X(o=-0.0022,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= 0.992 (180deg=0.317) USER MOD Single : A 29 HIS : no HE2:sc= -0.0795 K(o=-0.079,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -8.382 1.900 8.669 1.00 1.51 N ATOM 78 CA PRO A 6 -7.291 2.493 7.926 1.00 1.06 C ATOM 79 C PRO A 6 -6.457 1.425 7.218 1.00 0.82 C ATOM 80 O PRO A 6 -5.923 0.521 7.859 1.00 0.79 O ATOM 81 CB PRO A 6 -6.460 3.273 8.951 1.00 1.89 C ATOM 82 CG PRO A 6 -7.228 3.222 10.278 1.00 2.80 C ATOM 83 CD PRO A 6 -8.435 2.311 10.058 1.00 2.47 C ATOM 0 HA PRO A 6 -7.657 3.150 7.137 1.00 1.06 H new ATOM 0 HB2 PRO A 6 -5.469 2.832 9.061 1.00 1.89 H new ATOM 0 HB3 PRO A 6 -6.316 4.304 8.627 1.00 1.89 H new ATOM 0 HG2 PRO A 6 -6.594 2.837 11.076 1.00 2.80 H new ATOM 0 HG3 PRO A 6 -7.547 4.220 10.578 1.00 2.80 H new ATOM 0 HD2 PRO A 6 -8.397 1.447 10.722 1.00 2.47 H new ATOM 0 HD3 PRO A 6 -9.365 2.838 10.273 1.00 2.47 H new ATOM 91 N PHE A 7 -6.346 1.540 5.885 1.00 0.68 N ATOM 92 CA PHE A 7 -5.561 0.612 5.091 1.00 0.45 C ATOM 93 C PHE A 7 -4.093 1.027 5.185 1.00 0.36 C ATOM 94 O PHE A 7 -3.515 1.502 4.212 1.00 0.46 O ATOM 95 CB PHE A 7 -6.046 0.637 3.632 1.00 0.49 C ATOM 96 CG PHE A 7 -7.475 0.146 3.431 1.00 0.60 C ATOM 97 CD1 PHE A 7 -8.565 0.926 3.868 1.00 0.80 C ATOM 98 CD2 PHE A 7 -7.712 -1.080 2.781 1.00 0.75 C ATOM 99 CE1 PHE A 7 -9.881 0.481 3.656 1.00 0.85 C ATOM 100 CE2 PHE A 7 -9.033 -1.522 2.570 1.00 0.92 C ATOM 101 CZ PHE A 7 -10.114 -0.740 3.005 1.00 0.85 C ATOM 0 H PHE A 7 -6.798 2.276 5.342 1.00 0.68 H new ATOM 0 HA PHE A 7 -5.676 -0.406 5.465 1.00 0.45 H new ATOM 0 HB2 PHE A 7 -5.969 1.657 3.255 1.00 0.49 H new ATOM 0 HB3 PHE A 7 -5.376 0.023 3.030 1.00 0.49 H new ATOM 0 HD1 PHE A 7 -8.388 1.868 4.367 1.00 0.80 H new ATOM 0 HD2 PHE A 7 -6.881 -1.682 2.444 1.00 0.75 H new ATOM 0 HE1 PHE A 7 -10.714 1.079 3.994 1.00 0.85 H new ATOM 0 HE2 PHE A 7 -9.214 -2.464 2.073 1.00 0.92 H new ATOM 0 HZ PHE A 7 -11.126 -1.078 2.839 1.00 0.85 H new ATOM 111 N LEU A 8 -3.500 0.856 6.371 1.00 0.34 N ATOM 112 CA LEU A 8 -2.119 1.243 6.614 1.00 0.42 C ATOM 113 C LEU A 8 -1.185 0.264 5.903 1.00 0.23 C ATOM 114 O LEU A 8 -1.121 -0.910 6.264 1.00 0.39 O ATOM 115 CB LEU A 8 -1.866 1.260 8.135 1.00 0.73 C ATOM 116 CG LEU A 8 -0.841 2.344 8.531 1.00 1.02 C ATOM 117 CD1 LEU A 8 0.463 2.164 7.750 1.00 2.99 C ATOM 118 CD2 LEU A 8 -1.413 3.744 8.273 1.00 1.83 C ATOM 0 H LEU A 8 -3.966 0.447 7.181 1.00 0.34 H new ATOM 0 HA LEU A 8 -1.925 2.240 6.220 1.00 0.42 H new ATOM 0 HB2 LEU A 8 -2.805 1.439 8.658 1.00 0.73 H new ATOM 0 HB3 LEU A 8 -1.504 0.283 8.455 1.00 0.73 H new ATOM 0 HG LEU A 8 -0.630 2.239 9.595 1.00 1.02 H new ATOM 0 HD11 LEU A 8 1.173 2.938 8.043 1.00 2.99 H new ATOM 0 HD12 LEU A 8 0.885 1.183 7.968 1.00 2.99 H new ATOM 0 HD13 LEU A 8 0.261 2.243 6.682 1.00 2.99 H new ATOM 0 HD21 LEU A 8 -0.677 4.496 8.558 1.00 1.83 H new ATOM 0 HD22 LEU A 8 -1.650 3.851 7.214 1.00 1.83 H new ATOM 0 HD23 LEU A 8 -2.319 3.881 8.863 1.00 1.83 H new ATOM 130 N CYS A 9 -0.465 0.747 4.885 1.00 0.15 N ATOM 131 CA CYS A 9 0.448 -0.094 4.121 1.00 0.44 C ATOM 132 C CYS A 9 1.585 -0.586 5.017 1.00 0.79 C ATOM 133 O CYS A 9 2.154 0.186 5.789 1.00 0.79 O ATOM 134 CB CYS A 9 0.973 0.685 2.897 1.00 0.41 C ATOM 135 SG CYS A 9 2.649 1.307 3.208 1.00 1.57 S ATOM 0 H CYS A 9 -0.501 1.718 4.575 1.00 0.15 H new ATOM 0 HA CYS A 9 -0.081 -0.973 3.754 1.00 0.44 H new ATOM 0 HB2 CYS A 9 0.976 0.037 2.021 1.00 0.41 H new ATOM 0 HB3 CYS A 9 0.305 1.518 2.675 1.00 0.41 H new ATOM 0 HG CYS A 9 2.946 1.145 4.463 1.00 1.57 H new ATOM 140 N THR A 10 1.910 -1.877 4.907 1.00 1.53 N ATOM 141 CA THR A 10 2.974 -2.480 5.689 1.00 1.94 C ATOM 142 C THR A 10 4.296 -2.332 4.939 1.00 1.90 C ATOM 143 O THR A 10 4.635 -3.165 4.099 1.00 2.01 O ATOM 144 CB THR A 10 2.638 -3.955 5.944 1.00 2.44 C ATOM 145 OG1 THR A 10 2.106 -4.533 4.769 1.00 4.24 O ATOM 146 CG2 THR A 10 1.606 -4.059 7.068 1.00 3.06 C ATOM 0 H THR A 10 1.441 -2.525 4.274 1.00 1.53 H new ATOM 0 HA THR A 10 3.070 -1.979 6.652 1.00 1.94 H new ATOM 0 HB THR A 10 3.547 -4.484 6.231 1.00 2.44 H new ATOM 0 HG1 THR A 10 1.894 -5.475 4.935 1.00 4.24 H new ATOM 0 HG21 THR A 10 1.368 -5.107 7.248 1.00 3.06 H new ATOM 0 HG22 THR A 10 2.013 -3.618 7.978 1.00 3.06 H new ATOM 0 HG23 THR A 10 0.700 -3.526 6.780 1.00 3.06 H new ATOM 154 N ALA A 11 5.040 -1.266 5.250 1.00 1.78 N ATOM 155 CA ALA A 11 6.328 -0.997 4.628 1.00 1.74 C ATOM 156 C ALA A 11 7.247 -0.340 5.664 1.00 1.72 C ATOM 157 O ALA A 11 6.759 0.268 6.615 1.00 1.69 O ATOM 158 CB ALA A 11 6.120 -0.095 3.406 1.00 1.45 C ATOM 0 H ALA A 11 4.761 -0.569 5.941 1.00 1.78 H new ATOM 0 HA ALA A 11 6.796 -1.921 4.288 1.00 1.74 H new ATOM 0 HB1 ALA A 11 7.082 0.109 2.937 1.00 1.45 H new ATOM 0 HB2 ALA A 11 5.467 -0.595 2.691 1.00 1.45 H new ATOM 0 HB3 ALA A 11 5.663 0.843 3.720 1.00 1.45 H new ATOM 164 N PRO A 12 8.578 -0.467 5.495 1.00 1.77 N ATOM 165 CA PRO A 12 9.543 0.081 6.430 1.00 1.78 C ATOM 166 C PRO A 12 9.521 1.610 6.414 1.00 1.48 C ATOM 167 O PRO A 12 9.022 2.234 7.347 1.00 1.50 O ATOM 168 CB PRO A 12 10.900 -0.460 5.969 1.00 1.88 C ATOM 169 CG PRO A 12 10.688 -0.951 4.536 1.00 1.88 C ATOM 170 CD PRO A 12 9.186 -1.170 4.382 1.00 1.86 C ATOM 0 HA PRO A 12 9.321 -0.208 7.457 1.00 1.78 H new ATOM 0 HB2 PRO A 12 11.664 0.317 6.007 1.00 1.88 H new ATOM 0 HB3 PRO A 12 11.237 -1.271 6.614 1.00 1.88 H new ATOM 0 HG2 PRO A 12 11.051 -0.218 3.815 1.00 1.88 H new ATOM 0 HG3 PRO A 12 11.237 -1.875 4.355 1.00 1.88 H new ATOM 0 HD2 PRO A 12 8.828 -0.781 3.429 1.00 1.86 H new ATOM 0 HD3 PRO A 12 8.939 -2.231 4.406 1.00 1.86 H new ATOM 178 N GLY A 13 10.073 2.213 5.352 1.00 1.24 N ATOM 179 CA GLY A 13 10.163 3.662 5.239 1.00 0.95 C ATOM 180 C GLY A 13 8.908 4.251 4.599 1.00 0.70 C ATOM 181 O GLY A 13 8.985 5.277 3.927 1.00 0.44 O ATOM 0 H GLY A 13 10.465 1.708 4.557 1.00 1.24 H new ATOM 0 HA2 GLY A 13 10.307 4.097 6.228 1.00 0.95 H new ATOM 0 HA3 GLY A 13 11.036 3.928 4.643 1.00 0.95 H new ATOM 185 N CYS A 14 7.749 3.615 4.800 1.00 0.78 N ATOM 186 CA CYS A 14 6.498 4.123 4.253 1.00 0.56 C ATOM 187 C CYS A 14 5.309 3.515 4.993 1.00 0.67 C ATOM 188 O CYS A 14 5.327 2.340 5.334 1.00 0.88 O ATOM 189 CB CYS A 14 6.427 3.798 2.762 1.00 0.53 C ATOM 190 SG CYS A 14 4.920 4.533 2.081 1.00 0.36 S ATOM 0 H CYS A 14 7.657 2.752 5.336 1.00 0.78 H new ATOM 0 HA CYS A 14 6.460 5.204 4.384 1.00 0.56 H new ATOM 0 HB2 CYS A 14 7.305 4.189 2.247 1.00 0.53 H new ATOM 0 HB3 CYS A 14 6.423 2.719 2.610 1.00 0.53 H new ATOM 0 HG CYS A 14 5.037 4.646 0.791 1.00 0.36 H new ATOM 195 N GLY A 15 4.273 4.328 5.234 1.00 0.54 N ATOM 196 CA GLY A 15 3.070 3.877 5.920 1.00 0.62 C ATOM 197 C GLY A 15 1.871 4.689 5.441 1.00 0.48 C ATOM 198 O GLY A 15 1.213 5.356 6.234 1.00 0.50 O ATOM 0 H GLY A 15 4.251 5.310 4.958 1.00 0.54 H new ATOM 0 HA2 GLY A 15 2.905 2.817 5.726 1.00 0.62 H new ATOM 0 HA3 GLY A 15 3.190 3.989 6.998 1.00 0.62 H new ATOM 202 N GLN A 16 1.596 4.635 4.131 1.00 0.37 N ATOM 203 CA GLN A 16 0.497 5.381 3.539 1.00 0.23 C ATOM 204 C GLN A 16 -0.837 4.708 3.849 1.00 0.13 C ATOM 205 O GLN A 16 -0.883 3.513 4.146 1.00 0.17 O ATOM 206 CB GLN A 16 0.707 5.473 2.025 1.00 0.25 C ATOM 207 CG GLN A 16 1.850 6.442 1.705 1.00 0.38 C ATOM 208 CD GLN A 16 1.327 7.860 1.516 1.00 1.77 C ATOM 209 OE1 GLN A 16 1.015 8.263 0.401 1.00 2.88 O ATOM 210 NE2 GLN A 16 1.232 8.613 2.607 1.00 3.48 N ATOM 0 H GLN A 16 2.128 4.076 3.464 1.00 0.37 H new ATOM 0 HA GLN A 16 0.476 6.385 3.964 1.00 0.23 H new ATOM 0 HB2 GLN A 16 0.934 4.486 1.622 1.00 0.25 H new ATOM 0 HB3 GLN A 16 -0.211 5.811 1.543 1.00 0.25 H new ATOM 0 HG2 GLN A 16 2.582 6.425 2.512 1.00 0.38 H new ATOM 0 HG3 GLN A 16 2.365 6.117 0.801 1.00 0.38 H new ATOM 0 HE21 GLN A 16 1.504 8.233 3.514 1.00 3.48 H new ATOM 0 HE22 GLN A 16 0.887 9.570 2.537 1.00 3.48 H new ATOM 219 N ARG A 17 -1.919 5.494 3.764 1.00 0.04 N ATOM 220 CA ARG A 17 -3.274 5.020 4.003 1.00 0.08 C ATOM 221 C ARG A 17 -4.091 5.247 2.741 1.00 0.06 C ATOM 222 O ARG A 17 -3.826 6.189 1.994 1.00 0.12 O ATOM 223 CB ARG A 17 -3.886 5.773 5.193 1.00 0.22 C ATOM 224 CG ARG A 17 -5.278 5.211 5.530 1.00 0.81 C ATOM 225 CD ARG A 17 -6.380 6.056 4.868 1.00 1.36 C ATOM 226 NE ARG A 17 -7.639 5.299 4.783 1.00 1.47 N ATOM 227 CZ ARG A 17 -8.512 5.178 5.799 1.00 0.17 C ATOM 228 NH1 ARG A 17 -8.324 5.839 6.947 1.00 2.55 N ATOM 229 NH2 ARG A 17 -9.579 4.383 5.664 1.00 1.76 N ATOM 0 H ARG A 17 -1.870 6.484 3.525 1.00 0.04 H new ATOM 0 HA ARG A 17 -3.269 3.957 4.244 1.00 0.08 H new ATOM 0 HB2 ARG A 17 -3.232 5.685 6.061 1.00 0.22 H new ATOM 0 HB3 ARG A 17 -3.963 6.835 4.958 1.00 0.22 H new ATOM 0 HG2 ARG A 17 -5.351 4.178 5.190 1.00 0.81 H new ATOM 0 HG3 ARG A 17 -5.420 5.201 6.611 1.00 0.81 H new ATOM 0 HD2 ARG A 17 -6.538 6.970 5.441 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -6.063 6.357 3.869 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.863 4.839 3.901 1.00 1.47 H new ATOM 0 HH11 ARG A 17 -7.511 6.444 7.060 1.00 2.55 H new ATOM 0 HH12 ARG A 17 -8.994 5.738 7.709 1.00 2.55 H new ATOM 0 HH21 ARG A 17 -9.727 3.872 4.794 1.00 1.76 H new ATOM 0 HH22 ARG A 17 -10.244 4.288 6.431 1.00 1.76 H new ATOM 243 N PHE A 18 -5.080 4.384 2.504 1.00 0.08 N ATOM 244 CA PHE A 18 -5.920 4.482 1.321 1.00 0.07 C ATOM 245 C PHE A 18 -7.349 4.089 1.659 1.00 0.06 C ATOM 246 O PHE A 18 -7.610 3.511 2.709 1.00 0.06 O ATOM 247 CB PHE A 18 -5.363 3.569 0.232 1.00 0.06 C ATOM 248 CG PHE A 18 -3.913 3.853 -0.098 1.00 0.12 C ATOM 249 CD1 PHE A 18 -2.897 3.246 0.652 1.00 0.16 C ATOM 250 CD2 PHE A 18 -3.583 4.739 -1.140 1.00 0.15 C ATOM 251 CE1 PHE A 18 -1.551 3.515 0.367 1.00 0.20 C ATOM 252 CE2 PHE A 18 -2.234 5.014 -1.423 1.00 0.20 C ATOM 253 CZ PHE A 18 -1.219 4.403 -0.667 1.00 0.22 C ATOM 0 H PHE A 18 -5.316 3.608 3.122 1.00 0.08 H new ATOM 0 HA PHE A 18 -5.923 5.511 0.962 1.00 0.07 H new ATOM 0 HB2 PHE A 18 -5.460 2.531 0.552 1.00 0.06 H new ATOM 0 HB3 PHE A 18 -5.964 3.682 -0.671 1.00 0.06 H new ATOM 0 HD1 PHE A 18 -3.152 2.568 1.453 1.00 0.16 H new ATOM 0 HD2 PHE A 18 -4.364 5.207 -1.721 1.00 0.15 H new ATOM 0 HE1 PHE A 18 -0.771 3.039 0.943 1.00 0.20 H new ATOM 0 HE2 PHE A 18 -1.977 5.695 -2.221 1.00 0.20 H new ATOM 0 HZ PHE A 18 -0.183 4.617 -0.882 1.00 0.22 H new ATOM 263 N THR A 19 -8.272 4.409 0.757 1.00 0.06 N ATOM 264 CA THR A 19 -9.680 4.093 0.928 1.00 0.08 C ATOM 265 C THR A 19 -9.955 2.632 0.563 1.00 0.19 C ATOM 266 O THR A 19 -10.910 2.045 1.067 1.00 0.29 O ATOM 267 CB THR A 19 -10.502 5.024 0.031 1.00 0.06 C ATOM 268 OG1 THR A 19 -9.888 5.115 -1.239 1.00 0.14 O ATOM 269 CG2 THR A 19 -10.577 6.416 0.659 1.00 0.07 C ATOM 0 H THR A 19 -8.061 4.896 -0.114 1.00 0.06 H new ATOM 0 HA THR A 19 -9.960 4.236 1.972 1.00 0.08 H new ATOM 0 HB THR A 19 -11.510 4.623 -0.076 1.00 0.06 H new ATOM 0 HG1 THR A 19 -10.199 4.379 -1.806 1.00 0.14 H new ATOM 0 HG21 THR A 19 -11.163 7.074 0.017 1.00 0.07 H new ATOM 0 HG22 THR A 19 -11.051 6.348 1.638 1.00 0.07 H new ATOM 0 HG23 THR A 19 -9.571 6.820 0.770 1.00 0.07 H new ATOM 277 N ASN A 20 -9.126 2.051 -0.322 1.00 0.22 N ATOM 278 CA ASN A 20 -9.317 0.681 -0.786 1.00 0.36 C ATOM 279 C ASN A 20 -8.008 -0.094 -0.732 1.00 0.23 C ATOM 280 O ASN A 20 -6.928 0.491 -0.840 1.00 0.25 O ATOM 281 CB ASN A 20 -9.838 0.711 -2.225 1.00 0.56 C ATOM 282 CG ASN A 20 -11.213 1.360 -2.303 1.00 0.35 C ATOM 283 OD1 ASN A 20 -11.328 2.582 -2.354 1.00 1.95 O ATOM 284 ND2 ASN A 20 -12.258 0.537 -2.311 1.00 2.29 N ATOM 0 H ASN A 20 -8.315 2.519 -0.727 1.00 0.22 H new ATOM 0 HA ASN A 20 -10.037 0.183 -0.137 1.00 0.36 H new ATOM 0 HB2 ASN A 20 -9.138 1.260 -2.856 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -9.891 -0.305 -2.616 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -13.204 0.915 -2.361 1.00 2.29 H new ATOM 0 HD22 ASN A 20 -12.113 -0.472 -2.267 1.00 2.29 H new ATOM 291 N GLU A 21 -8.112 -1.422 -0.580 1.00 0.13 N ATOM 292 CA GLU A 21 -6.947 -2.294 -0.565 1.00 0.08 C ATOM 293 C GLU A 21 -6.341 -2.360 -1.966 1.00 0.05 C ATOM 294 O GLU A 21 -5.153 -2.625 -2.111 1.00 0.12 O ATOM 295 CB GLU A 21 -7.337 -3.692 -0.063 1.00 0.18 C ATOM 296 CG GLU A 21 -8.408 -4.320 -0.965 1.00 0.18 C ATOM 297 CD GLU A 21 -9.014 -5.548 -0.297 1.00 0.27 C ATOM 298 OE1 GLU A 21 -9.777 -5.344 0.673 1.00 0.44 O ATOM 299 OE2 GLU A 21 -8.700 -6.664 -0.764 1.00 0.17 O ATOM 0 H GLU A 21 -9.000 -1.910 -0.466 1.00 0.13 H new ATOM 0 HA GLU A 21 -6.199 -1.891 0.118 1.00 0.08 H new ATOM 0 HB2 GLU A 21 -6.456 -4.333 -0.038 1.00 0.18 H new ATOM 0 HB3 GLU A 21 -7.711 -3.625 0.959 1.00 0.18 H new ATOM 0 HG2 GLU A 21 -9.190 -3.590 -1.175 1.00 0.18 H new ATOM 0 HG3 GLU A 21 -7.968 -4.599 -1.922 1.00 0.18 H new ATOM 306 N ASP A 22 -7.157 -2.102 -2.996 1.00 0.23 N ATOM 307 CA ASP A 22 -6.690 -2.079 -4.372 1.00 0.25 C ATOM 308 C ASP A 22 -5.564 -1.055 -4.502 1.00 0.17 C ATOM 309 O ASP A 22 -4.544 -1.316 -5.141 1.00 0.09 O ATOM 310 CB ASP A 22 -7.855 -1.705 -5.289 1.00 0.38 C ATOM 311 CG ASP A 22 -9.041 -2.639 -5.084 1.00 0.47 C ATOM 312 OD1 ASP A 22 -9.764 -2.423 -4.085 1.00 0.47 O ATOM 313 OD2 ASP A 22 -9.200 -3.548 -5.925 1.00 0.55 O ATOM 0 H ASP A 22 -8.152 -1.905 -2.891 1.00 0.23 H new ATOM 0 HA ASP A 22 -6.312 -3.061 -4.658 1.00 0.25 H new ATOM 0 HB2 ASP A 22 -8.160 -0.677 -5.092 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -7.531 -1.748 -6.329 1.00 0.38 H new ATOM 318 N HIS A 23 -5.757 0.114 -3.883 1.00 0.22 N ATOM 319 CA HIS A 23 -4.766 1.175 -3.912 1.00 0.24 C ATOM 320 C HIS A 23 -3.547 0.754 -3.094 1.00 0.18 C ATOM 321 O HIS A 23 -2.421 1.139 -3.402 1.00 0.23 O ATOM 322 CB HIS A 23 -5.378 2.458 -3.349 1.00 0.33 C ATOM 323 CG HIS A 23 -6.669 2.843 -4.029 1.00 0.29 C ATOM 324 ND1 HIS A 23 -7.667 3.573 -3.391 1.00 2.14 N ATOM 325 CD2 HIS A 23 -7.156 2.612 -5.292 1.00 2.23 C ATOM 326 CE1 HIS A 23 -8.665 3.731 -4.283 1.00 1.28 C ATOM 327 NE2 HIS A 23 -8.415 3.167 -5.466 1.00 1.40 N ATOM 0 H HIS A 23 -6.599 0.343 -3.355 1.00 0.22 H new ATOM 0 HA HIS A 23 -4.450 1.361 -4.938 1.00 0.24 H new ATOM 0 HB2 HIS A 23 -5.560 2.329 -2.282 1.00 0.33 H new ATOM 0 HB3 HIS A 23 -4.661 3.273 -3.454 1.00 0.33 H new ATOM 0 HD2 HIS A 23 -6.624 2.065 -6.056 1.00 2.23 H new ATOM 0 HE1 HIS A 23 -9.579 4.263 -4.062 1.00 1.28 H new ATOM 0 HE2 HIS A 23 -9.006 3.148 -6.297 1.00 1.40 H new ATOM 335 N LEU A 24 -3.779 -0.048 -2.053 1.00 0.14 N ATOM 336 CA LEU A 24 -2.711 -0.546 -1.209 1.00 0.11 C ATOM 337 C LEU A 24 -1.879 -1.566 -1.986 1.00 0.08 C ATOM 338 O LEU A 24 -0.675 -1.658 -1.786 1.00 0.13 O ATOM 339 CB LEU A 24 -3.316 -1.193 0.039 1.00 0.06 C ATOM 340 CG LEU A 24 -2.287 -1.203 1.179 1.00 0.13 C ATOM 341 CD1 LEU A 24 -2.267 0.162 1.849 1.00 0.23 C ATOM 342 CD2 LEU A 24 -2.680 -2.264 2.211 1.00 0.16 C ATOM 0 H LEU A 24 -4.709 -0.364 -1.779 1.00 0.14 H new ATOM 0 HA LEU A 24 -2.063 0.277 -0.906 1.00 0.11 H new ATOM 0 HB2 LEU A 24 -4.206 -0.645 0.347 1.00 0.06 H new ATOM 0 HB3 LEU A 24 -3.631 -2.212 -0.186 1.00 0.06 H new ATOM 0 HG LEU A 24 -1.300 -1.431 0.777 1.00 0.13 H new ATOM 0 HD11 LEU A 24 -1.538 0.159 2.659 1.00 0.23 H new ATOM 0 HD12 LEU A 24 -1.994 0.922 1.117 1.00 0.23 H new ATOM 0 HD13 LEU A 24 -3.255 0.384 2.251 1.00 0.23 H new ATOM 0 HD21 LEU A 24 -1.950 -2.272 3.021 1.00 0.16 H new ATOM 0 HD22 LEU A 24 -3.666 -2.032 2.614 1.00 0.16 H new ATOM 0 HD23 LEU A 24 -2.704 -3.244 1.734 1.00 0.16 H new ATOM 354 N ALA A 25 -2.536 -2.332 -2.868 1.00 0.04 N ATOM 355 CA ALA A 25 -1.876 -3.356 -3.659 1.00 0.04 C ATOM 356 C ALA A 25 -0.821 -2.731 -4.567 1.00 0.05 C ATOM 357 O ALA A 25 0.347 -3.102 -4.498 1.00 0.09 O ATOM 358 CB ALA A 25 -2.922 -4.108 -4.482 1.00 0.05 C ATOM 0 H ALA A 25 -3.537 -2.252 -3.046 1.00 0.04 H new ATOM 0 HA ALA A 25 -1.372 -4.058 -2.995 1.00 0.04 H new ATOM 0 HB1 ALA A 25 -2.432 -4.878 -5.078 1.00 0.05 H new ATOM 0 HB2 ALA A 25 -3.646 -4.573 -3.813 1.00 0.05 H new ATOM 0 HB3 ALA A 25 -3.435 -3.410 -5.143 1.00 0.05 H new ATOM 364 N VAL A 26 -1.232 -1.785 -5.421 1.00 0.05 N ATOM 365 CA VAL A 26 -0.307 -1.132 -6.347 1.00 0.09 C ATOM 366 C VAL A 26 0.797 -0.408 -5.571 1.00 0.14 C ATOM 367 O VAL A 26 1.953 -0.397 -5.993 1.00 0.22 O ATOM 368 CB VAL A 26 -1.070 -0.153 -7.261 1.00 0.12 C ATOM 369 CG1 VAL A 26 -2.091 -0.924 -8.103 1.00 0.12 C ATOM 370 CG2 VAL A 26 -1.799 0.914 -6.431 1.00 0.12 C ATOM 0 H VAL A 26 -2.196 -1.458 -5.488 1.00 0.05 H new ATOM 0 HA VAL A 26 0.160 -1.891 -6.975 1.00 0.09 H new ATOM 0 HB VAL A 26 -0.349 0.342 -7.912 1.00 0.12 H new ATOM 0 HG11 VAL A 26 -2.629 -0.230 -8.748 1.00 0.12 H new ATOM 0 HG12 VAL A 26 -1.574 -1.662 -8.716 1.00 0.12 H new ATOM 0 HG13 VAL A 26 -2.798 -1.430 -7.445 1.00 0.12 H new ATOM 0 HG21 VAL A 26 -2.330 1.593 -7.098 1.00 0.12 H new ATOM 0 HG22 VAL A 26 -2.511 0.431 -5.762 1.00 0.12 H new ATOM 0 HG23 VAL A 26 -1.073 1.476 -5.843 1.00 0.12 H new ATOM 380 N HIS A 27 0.436 0.196 -4.435 1.00 0.10 N ATOM 381 CA HIS A 27 1.380 0.925 -3.614 1.00 0.15 C ATOM 382 C HIS A 27 2.417 -0.037 -3.024 1.00 0.14 C ATOM 383 O HIS A 27 3.609 0.262 -3.021 1.00 0.17 O ATOM 384 CB HIS A 27 0.601 1.650 -2.522 1.00 0.21 C ATOM 385 CG HIS A 27 1.479 2.430 -1.596 1.00 0.48 C ATOM 386 ND1 HIS A 27 2.123 3.603 -1.969 1.00 0.66 N ATOM 387 CD2 HIS A 27 1.831 2.230 -0.297 1.00 0.68 C ATOM 388 CE1 HIS A 27 2.805 4.028 -0.889 1.00 0.87 C ATOM 389 NE2 HIS A 27 2.666 3.231 0.174 1.00 0.90 N ATOM 0 H HIS A 27 -0.516 0.188 -4.069 1.00 0.10 H new ATOM 0 HA HIS A 27 1.923 1.658 -4.211 1.00 0.15 H new ATOM 0 HB2 HIS A 27 -0.120 2.325 -2.985 1.00 0.21 H new ATOM 0 HB3 HIS A 27 0.031 0.921 -1.945 1.00 0.21 H new ATOM 0 HD2 HIS A 27 1.499 1.391 0.297 1.00 0.68 H new ATOM 0 HE1 HIS A 27 3.406 4.925 -0.883 1.00 0.87 H new ATOM 0 HE2 HIS A 27 3.074 3.334 1.103 1.00 0.90 H new ATOM 397 N LYS A 28 1.962 -1.195 -2.533 1.00 0.12 N ATOM 398 CA LYS A 28 2.855 -2.202 -1.978 1.00 0.14 C ATOM 399 C LYS A 28 3.738 -2.770 -3.083 1.00 0.21 C ATOM 400 O LYS A 28 4.929 -2.966 -2.879 1.00 0.34 O ATOM 401 CB LYS A 28 2.039 -3.317 -1.318 1.00 0.15 C ATOM 402 CG LYS A 28 1.729 -2.939 0.134 1.00 1.93 C ATOM 403 CD LYS A 28 1.040 -4.109 0.848 1.00 2.70 C ATOM 404 CE LYS A 28 2.068 -4.938 1.634 1.00 2.16 C ATOM 405 NZ LYS A 28 2.953 -5.706 0.738 1.00 2.17 N ATOM 0 H LYS A 28 0.975 -1.453 -2.512 1.00 0.12 H new ATOM 0 HA LYS A 28 3.491 -1.743 -1.221 1.00 0.14 H new ATOM 0 HB2 LYS A 28 1.112 -3.477 -1.868 1.00 0.15 H new ATOM 0 HB3 LYS A 28 2.594 -4.255 -1.349 1.00 0.15 H new ATOM 0 HG2 LYS A 28 2.650 -2.677 0.654 1.00 1.93 H new ATOM 0 HG3 LYS A 28 1.087 -2.058 0.160 1.00 1.93 H new ATOM 0 HD2 LYS A 28 0.275 -3.730 1.525 1.00 2.70 H new ATOM 0 HD3 LYS A 28 0.535 -4.742 0.118 1.00 2.70 H new ATOM 0 HE2 LYS A 28 2.668 -4.276 2.258 1.00 2.16 H new ATOM 0 HE3 LYS A 28 1.547 -5.622 2.304 1.00 2.16 H new ATOM 0 HZ1 LYS A 28 3.389 -6.488 1.267 1.00 2.17 H new ATOM 0 HZ2 LYS A 28 2.397 -6.091 -0.052 1.00 2.17 H new ATOM 0 HZ3 LYS A 28 3.697 -5.082 0.366 1.00 2.17 H new ATOM 419 N HIS A 29 3.152 -3.035 -4.257 1.00 0.12 N ATOM 420 CA HIS A 29 3.892 -3.577 -5.384 1.00 0.16 C ATOM 421 C HIS A 29 5.132 -2.723 -5.642 1.00 0.16 C ATOM 422 O HIS A 29 6.217 -3.262 -5.826 1.00 0.25 O ATOM 423 CB HIS A 29 2.984 -3.616 -6.620 1.00 0.27 C ATOM 424 CG HIS A 29 3.574 -4.401 -7.768 1.00 0.51 C ATOM 425 ND1 HIS A 29 4.917 -4.764 -7.833 1.00 0.55 N ATOM 426 CD2 HIS A 29 3.020 -4.909 -8.917 1.00 0.74 C ATOM 427 CE1 HIS A 29 5.082 -5.446 -8.983 1.00 0.79 C ATOM 428 NE2 HIS A 29 3.960 -5.570 -9.693 1.00 0.92 N ATOM 0 H HIS A 29 2.161 -2.879 -4.443 1.00 0.12 H new ATOM 0 HA HIS A 29 4.216 -4.593 -5.161 1.00 0.16 H new ATOM 0 HB2 HIS A 29 2.025 -4.054 -6.344 1.00 0.27 H new ATOM 0 HB3 HIS A 29 2.786 -2.596 -6.950 1.00 0.27 H new ATOM 0 HD1 HIS A 29 5.638 -4.554 -7.142 1.00 0.55 H new ATOM 0 HD2 HIS A 29 1.979 -4.806 -9.184 1.00 0.74 H new ATOM 0 HE1 HIS A 29 6.031 -5.853 -9.299 1.00 0.79 H new ATOM 436 N LYS A 30 4.966 -1.394 -5.651 1.00 0.18 N ATOM 437 CA LYS A 30 6.071 -0.472 -5.880 1.00 0.18 C ATOM 438 C LYS A 30 7.183 -0.709 -4.849 1.00 0.15 C ATOM 439 O LYS A 30 8.361 -0.725 -5.202 1.00 0.17 O ATOM 440 CB LYS A 30 5.541 0.967 -5.805 1.00 0.20 C ATOM 441 CG LYS A 30 6.682 1.984 -5.968 1.00 0.60 C ATOM 442 CD LYS A 30 7.382 1.791 -7.318 1.00 2.37 C ATOM 443 CE LYS A 30 8.253 3.014 -7.616 1.00 2.02 C ATOM 444 NZ LYS A 30 9.038 2.821 -8.846 1.00 2.68 N ATOM 0 H LYS A 30 4.067 -0.937 -5.500 1.00 0.18 H new ATOM 0 HA LYS A 30 6.498 -0.641 -6.869 1.00 0.18 H new ATOM 0 HB2 LYS A 30 4.795 1.124 -6.584 1.00 0.20 H new ATOM 0 HB3 LYS A 30 5.042 1.125 -4.849 1.00 0.20 H new ATOM 0 HG2 LYS A 30 6.287 2.997 -5.898 1.00 0.60 H new ATOM 0 HG3 LYS A 30 7.402 1.866 -5.158 1.00 0.60 H new ATOM 0 HD2 LYS A 30 7.995 0.890 -7.297 1.00 2.37 H new ATOM 0 HD3 LYS A 30 6.643 1.655 -8.108 1.00 2.37 H new ATOM 0 HE2 LYS A 30 7.622 3.897 -7.719 1.00 2.02 H new ATOM 0 HE3 LYS A 30 8.925 3.198 -6.778 1.00 2.02 H new ATOM 0 HZ1 LYS A 30 9.431 3.733 -9.154 1.00 2.68 H new ATOM 0 HZ2 LYS A 30 9.815 2.154 -8.661 1.00 2.68 H new ATOM 0 HZ3 LYS A 30 8.424 2.438 -9.593 1.00 2.68 H new ATOM 458 N HIS A 31 6.808 -0.891 -3.575 1.00 0.12 N ATOM 459 CA HIS A 31 7.776 -1.117 -2.510 1.00 0.14 C ATOM 460 C HIS A 31 8.502 -2.443 -2.727 1.00 0.21 C ATOM 461 O HIS A 31 9.731 -2.486 -2.728 1.00 0.20 O ATOM 462 CB HIS A 31 7.064 -1.118 -1.152 1.00 0.27 C ATOM 463 CG HIS A 31 6.525 0.234 -0.772 1.00 0.36 C ATOM 464 ND1 HIS A 31 7.250 1.406 -0.950 1.00 0.67 N ATOM 465 CD2 HIS A 31 5.338 0.635 -0.210 1.00 0.30 C ATOM 466 CE1 HIS A 31 6.481 2.411 -0.497 1.00 0.76 C ATOM 467 NE2 HIS A 31 5.300 2.009 -0.026 1.00 0.52 N ATOM 0 H HIS A 31 5.837 -0.885 -3.264 1.00 0.12 H new ATOM 0 HA HIS A 31 8.512 -0.313 -2.524 1.00 0.14 H new ATOM 0 HB2 HIS A 31 6.244 -1.836 -1.178 1.00 0.27 H new ATOM 0 HB3 HIS A 31 7.759 -1.455 -0.383 1.00 0.27 H new ATOM 0 HD2 HIS A 31 4.534 -0.036 0.056 1.00 0.30 H new ATOM 0 HE1 HIS A 31 6.790 3.446 -0.513 1.00 0.76 H new ATOM 0 HE2 HIS A 31 4.551 2.575 0.373 1.00 0.52 H new ATOM 475 N GLU A 32 7.736 -3.520 -2.902 1.00 0.35 N ATOM 476 CA GLU A 32 8.291 -4.853 -3.082 1.00 0.56 C ATOM 477 C GLU A 32 9.042 -4.970 -4.416 1.00 0.61 C ATOM 478 O GLU A 32 9.802 -5.918 -4.605 1.00 1.05 O ATOM 479 CB GLU A 32 7.156 -5.885 -3.007 1.00 1.05 C ATOM 480 CG GLU A 32 6.863 -6.251 -1.542 1.00 1.53 C ATOM 481 CD GLU A 32 6.220 -5.092 -0.786 1.00 1.52 C ATOM 482 OE1 GLU A 32 4.972 -5.013 -0.823 1.00 1.81 O ATOM 483 OE2 GLU A 32 6.984 -4.312 -0.179 1.00 1.41 O ATOM 0 H GLU A 32 6.717 -3.489 -2.922 1.00 0.35 H new ATOM 0 HA GLU A 32 9.012 -5.045 -2.287 1.00 0.56 H new ATOM 0 HB2 GLU A 32 6.258 -5.482 -3.475 1.00 1.05 H new ATOM 0 HB3 GLU A 32 7.432 -6.780 -3.564 1.00 1.05 H new ATOM 0 HG2 GLU A 32 6.203 -7.117 -1.509 1.00 1.53 H new ATOM 0 HG3 GLU A 32 7.790 -6.538 -1.047 1.00 1.53 H new ATOM 490 N MET A 33 8.836 -4.016 -5.341 1.00 0.50 N ATOM 491 CA MET A 33 9.500 -4.046 -6.638 1.00 0.69 C ATOM 492 C MET A 33 11.021 -4.044 -6.446 1.00 1.72 C ATOM 493 O MET A 33 11.679 -5.034 -6.754 1.00 3.90 O ATOM 494 CB MET A 33 9.046 -2.842 -7.481 1.00 0.68 C ATOM 495 CG MET A 33 9.234 -3.147 -8.970 1.00 1.63 C ATOM 496 SD MET A 33 8.819 -1.763 -10.066 1.00 2.83 S ATOM 497 CE MET A 33 10.210 -0.662 -9.701 1.00 3.72 C ATOM 0 H MET A 33 8.214 -3.219 -5.206 1.00 0.50 H new ATOM 0 HA MET A 33 9.226 -4.958 -7.168 1.00 0.69 H new ATOM 0 HB2 MET A 33 7.999 -2.618 -7.276 1.00 0.68 H new ATOM 0 HB3 MET A 33 9.621 -1.958 -7.207 1.00 0.68 H new ATOM 0 HG2 MET A 33 10.271 -3.435 -9.143 1.00 1.63 H new ATOM 0 HG3 MET A 33 8.616 -4.005 -9.235 1.00 1.63 H new ATOM 0 HE1 MET A 33 10.239 0.143 -10.435 1.00 3.72 H new ATOM 0 HE2 MET A 33 10.088 -0.240 -8.704 1.00 3.72 H new ATOM 0 HE3 MET A 33 11.142 -1.226 -9.745 1.00 3.72 H new