USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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 29 HIS : no HE2:sc= -0.0275 K(o=0.36,f=-2.2) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -152:sc= 0.4 (180deg=-0.0737) USER MOD Set 1.3: A 33 MET CE :methyl -176:sc= -0.0169 (180deg=0) USER MOD Set 2.1: A 9 CYS SG : rot -160:sc= -0.143 USER MOD Set 2.2: A 14 CYS SG : rot -83:sc= 0.511 USER MOD Set 2.3: A 16 GLN : amide:sc= -0.156 K(o=0.69,f=-1.4!) USER MOD Set 2.4: A 27 HIS : no HE2:sc= 0.553 K(o=0.69,f=-3.4) USER MOD Set 2.5: A 31 HIS : no HD1:sc= -0.0761! C(o=0.69!,f=-9.6!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.673 USER MOD Single : A 20 ASN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0386 X(o=-0.039,f=-0.028) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 2.11 (180deg=1.73) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -9.297 1.296 7.151 1.00 0.66 N ATOM 78 CA PRO A 6 -8.130 2.101 6.877 1.00 1.03 C ATOM 79 C PRO A 6 -6.911 1.195 6.702 1.00 0.53 C ATOM 80 O PRO A 6 -6.264 0.826 7.681 1.00 0.98 O ATOM 81 CB PRO A 6 -7.979 3.008 8.095 1.00 1.80 C ATOM 82 CG PRO A 6 -8.787 2.353 9.219 1.00 1.87 C ATOM 83 CD PRO A 6 -9.633 1.257 8.564 1.00 1.00 C ATOM 0 HA PRO A 6 -8.222 2.684 5.961 1.00 1.03 H new ATOM 0 HB2 PRO A 6 -6.931 3.109 8.377 1.00 1.80 H new ATOM 0 HB3 PRO A 6 -8.350 4.010 7.882 1.00 1.80 H new ATOM 0 HG2 PRO A 6 -8.127 1.932 9.977 1.00 1.87 H new ATOM 0 HG3 PRO A 6 -9.421 3.086 9.719 1.00 1.87 H new ATOM 0 HD2 PRO A 6 -9.410 0.280 8.993 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -10.697 1.438 8.719 1.00 1.00 H new ATOM 91 N PHE A 7 -6.607 0.831 5.457 1.00 0.27 N ATOM 92 CA PHE A 7 -5.494 -0.057 5.163 1.00 0.52 C ATOM 93 C PHE A 7 -4.173 0.701 5.253 1.00 0.44 C ATOM 94 O PHE A 7 -3.923 1.604 4.459 1.00 0.43 O ATOM 95 CB PHE A 7 -5.684 -0.648 3.769 1.00 1.09 C ATOM 96 CG PHE A 7 -7.049 -1.262 3.578 1.00 1.05 C ATOM 97 CD1 PHE A 7 -7.336 -2.521 4.128 1.00 1.38 C ATOM 98 CD2 PHE A 7 -8.039 -0.561 2.872 1.00 1.22 C ATOM 99 CE1 PHE A 7 -8.614 -3.082 3.969 1.00 1.34 C ATOM 100 CE2 PHE A 7 -9.317 -1.120 2.715 1.00 1.20 C ATOM 101 CZ PHE A 7 -9.604 -2.382 3.262 1.00 0.97 C ATOM 0 H PHE A 7 -7.123 1.142 4.634 1.00 0.27 H new ATOM 0 HA PHE A 7 -5.467 -0.865 5.894 1.00 0.52 H new ATOM 0 HB2 PHE A 7 -5.534 0.133 3.024 1.00 1.09 H new ATOM 0 HB3 PHE A 7 -4.921 -1.406 3.593 1.00 1.09 H new ATOM 0 HD1 PHE A 7 -6.574 -3.058 4.673 1.00 1.38 H new ATOM 0 HD2 PHE A 7 -7.818 0.408 2.450 1.00 1.22 H new ATOM 0 HE1 PHE A 7 -8.835 -4.052 4.391 1.00 1.34 H new ATOM 0 HE2 PHE A 7 -10.080 -0.580 2.174 1.00 1.20 H new ATOM 0 HZ PHE A 7 -10.586 -2.813 3.138 1.00 0.97 H new ATOM 111 N LEU A 8 -3.330 0.324 6.224 1.00 0.62 N ATOM 112 CA LEU A 8 -2.028 0.947 6.418 1.00 0.61 C ATOM 113 C LEU A 8 -0.980 0.184 5.610 1.00 0.55 C ATOM 114 O LEU A 8 -0.827 -1.025 5.771 1.00 0.91 O ATOM 115 CB LEU A 8 -1.666 0.935 7.911 1.00 1.06 C ATOM 116 CG LEU A 8 -2.788 1.569 8.752 1.00 2.08 C ATOM 117 CD1 LEU A 8 -2.371 1.582 10.223 1.00 2.15 C ATOM 118 CD2 LEU A 8 -3.051 3.004 8.287 1.00 3.12 C ATOM 0 H LEU A 8 -3.537 -0.419 6.891 1.00 0.62 H new ATOM 0 HA LEU A 8 -2.059 1.981 6.075 1.00 0.61 H new ATOM 0 HB2 LEU A 8 -1.494 -0.090 8.240 1.00 1.06 H new ATOM 0 HB3 LEU A 8 -0.735 1.480 8.068 1.00 1.06 H new ATOM 0 HG LEU A 8 -3.699 0.983 8.629 1.00 2.08 H new ATOM 0 HD11 LEU A 8 -3.164 2.031 10.822 1.00 2.15 H new ATOM 0 HD12 LEU A 8 -2.195 0.561 10.560 1.00 2.15 H new ATOM 0 HD13 LEU A 8 -1.457 2.164 10.337 1.00 2.15 H new ATOM 0 HD21 LEU A 8 -3.847 3.442 8.890 1.00 3.12 H new ATOM 0 HD22 LEU A 8 -2.143 3.596 8.401 1.00 3.12 H new ATOM 0 HD23 LEU A 8 -3.351 2.998 7.239 1.00 3.12 H new ATOM 130 N CYS A 9 -0.258 0.893 4.735 1.00 0.33 N ATOM 131 CA CYS A 9 0.763 0.280 3.896 1.00 0.65 C ATOM 132 C CYS A 9 1.963 -0.133 4.735 1.00 0.88 C ATOM 133 O CYS A 9 2.636 0.714 5.312 1.00 0.53 O ATOM 134 CB CYS A 9 1.199 1.270 2.819 1.00 0.72 C ATOM 135 SG CYS A 9 2.620 0.572 1.940 1.00 1.17 S ATOM 0 H CYS A 9 -0.367 1.897 4.593 1.00 0.33 H new ATOM 0 HA CYS A 9 0.346 -0.610 3.425 1.00 0.65 H new ATOM 0 HB2 CYS A 9 0.380 1.460 2.125 1.00 0.72 H new ATOM 0 HB3 CYS A 9 1.464 2.227 3.269 1.00 0.72 H new ATOM 0 HG CYS A 9 3.264 1.523 1.332 1.00 1.17 H new ATOM 140 N THR A 10 2.240 -1.435 4.789 1.00 1.57 N ATOM 141 CA THR A 10 3.386 -1.945 5.518 1.00 1.95 C ATOM 142 C THR A 10 4.647 -1.750 4.670 1.00 2.04 C ATOM 143 O THR A 10 5.082 -2.672 3.978 1.00 2.09 O ATOM 144 CB THR A 10 3.156 -3.427 5.850 1.00 2.41 C ATOM 145 OG1 THR A 10 1.848 -3.598 6.351 1.00 2.41 O ATOM 146 CG2 THR A 10 4.167 -3.887 6.902 1.00 2.71 C ATOM 0 H THR A 10 1.679 -2.154 4.332 1.00 1.57 H new ATOM 0 HA THR A 10 3.516 -1.403 6.455 1.00 1.95 H new ATOM 0 HB THR A 10 3.283 -4.021 4.945 1.00 2.41 H new ATOM 0 HG1 THR A 10 1.699 -4.543 6.562 1.00 2.41 H new ATOM 0 HG21 THR A 10 3.999 -4.939 7.133 1.00 2.71 H new ATOM 0 HG22 THR A 10 5.178 -3.758 6.516 1.00 2.71 H new ATOM 0 HG23 THR A 10 4.046 -3.293 7.808 1.00 2.71 H new ATOM 154 N ALA A 11 5.229 -0.541 4.724 1.00 2.10 N ATOM 155 CA ALA A 11 6.442 -0.221 3.989 1.00 2.26 C ATOM 156 C ALA A 11 7.305 0.705 4.849 1.00 2.31 C ATOM 157 O ALA A 11 6.766 1.479 5.640 1.00 2.30 O ATOM 158 CB ALA A 11 6.070 0.448 2.665 1.00 2.17 C ATOM 0 H ALA A 11 4.865 0.233 5.280 1.00 2.10 H new ATOM 0 HA ALA A 11 7.007 -1.126 3.767 1.00 2.26 H new ATOM 0 HB1 ALA A 11 6.978 0.689 2.112 1.00 2.17 H new ATOM 0 HB2 ALA A 11 5.455 -0.231 2.075 1.00 2.17 H new ATOM 0 HB3 ALA A 11 5.512 1.363 2.864 1.00 2.17 H new ATOM 164 N PRO A 12 8.642 0.630 4.708 1.00 2.36 N ATOM 165 CA PRO A 12 9.558 1.437 5.490 1.00 2.40 C ATOM 166 C PRO A 12 9.360 2.922 5.197 1.00 2.33 C ATOM 167 O PRO A 12 9.703 3.393 4.112 1.00 4.22 O ATOM 168 CB PRO A 12 10.961 0.973 5.085 1.00 2.56 C ATOM 169 CG PRO A 12 10.785 0.114 3.833 1.00 2.51 C ATOM 170 CD PRO A 12 9.306 -0.257 3.773 1.00 2.38 C ATOM 0 HA PRO A 12 9.392 1.315 6.560 1.00 2.40 H new ATOM 0 HB2 PRO A 12 11.609 1.826 4.883 1.00 2.56 H new ATOM 0 HB3 PRO A 12 11.428 0.401 5.887 1.00 2.56 H new ATOM 0 HG2 PRO A 12 11.085 0.662 2.940 1.00 2.51 H new ATOM 0 HG3 PRO A 12 11.408 -0.779 3.883 1.00 2.51 H new ATOM 0 HD2 PRO A 12 8.911 -0.130 2.765 1.00 2.38 H new ATOM 0 HD3 PRO A 12 9.153 -1.301 4.047 1.00 2.38 H new ATOM 178 N GLY A 13 8.808 3.659 6.168 1.00 1.41 N ATOM 179 CA GLY A 13 8.606 5.095 6.038 1.00 1.69 C ATOM 180 C GLY A 13 7.394 5.423 5.163 1.00 1.63 C ATOM 181 O GLY A 13 6.635 6.336 5.481 1.00 2.76 O ATOM 0 H GLY A 13 8.493 3.274 7.058 1.00 1.41 H new ATOM 0 HA2 GLY A 13 8.470 5.534 7.027 1.00 1.69 H new ATOM 0 HA3 GLY A 13 9.498 5.550 5.608 1.00 1.69 H new ATOM 185 N CYS A 14 7.213 4.693 4.052 1.00 1.52 N ATOM 186 CA CYS A 14 6.119 4.960 3.123 1.00 1.67 C ATOM 187 C CYS A 14 4.838 4.312 3.611 1.00 1.94 C ATOM 188 O CYS A 14 4.203 3.550 2.880 1.00 3.40 O ATOM 189 CB CYS A 14 6.491 4.427 1.748 1.00 1.64 C ATOM 190 SG CYS A 14 5.473 5.264 0.507 1.00 2.14 S ATOM 0 H CYS A 14 7.813 3.914 3.780 1.00 1.52 H new ATOM 0 HA CYS A 14 5.952 6.035 3.062 1.00 1.67 H new ATOM 0 HB2 CYS A 14 7.549 4.600 1.549 1.00 1.64 H new ATOM 0 HB3 CYS A 14 6.331 3.350 1.704 1.00 1.64 H new ATOM 0 HG CYS A 14 4.317 4.675 0.425 1.00 2.14 H new ATOM 195 N GLY A 15 4.455 4.608 4.847 1.00 0.73 N ATOM 196 CA GLY A 15 3.280 4.019 5.430 1.00 0.93 C ATOM 197 C GLY A 15 2.034 4.826 5.082 1.00 0.65 C ATOM 198 O GLY A 15 1.384 5.374 5.969 1.00 0.65 O ATOM 0 H GLY A 15 4.951 5.257 5.458 1.00 0.73 H new ATOM 0 HA2 GLY A 15 3.166 2.996 5.073 1.00 0.93 H new ATOM 0 HA3 GLY A 15 3.394 3.968 6.513 1.00 0.93 H new ATOM 202 N GLN A 16 1.696 4.895 3.787 1.00 0.52 N ATOM 203 CA GLN A 16 0.511 5.613 3.342 1.00 0.26 C ATOM 204 C GLN A 16 -0.735 4.791 3.674 1.00 0.19 C ATOM 205 O GLN A 16 -0.635 3.594 3.947 1.00 0.21 O ATOM 206 CB GLN A 16 0.603 5.885 1.839 1.00 0.39 C ATOM 207 CG GLN A 16 1.754 6.858 1.560 1.00 0.31 C ATOM 208 CD GLN A 16 1.779 7.280 0.094 1.00 0.70 C ATOM 209 OE1 GLN A 16 0.939 6.859 -0.695 1.00 2.59 O ATOM 210 NE2 GLN A 16 2.752 8.117 -0.270 1.00 1.85 N ATOM 0 H GLN A 16 2.231 4.460 3.036 1.00 0.52 H new ATOM 0 HA GLN A 16 0.444 6.571 3.858 1.00 0.26 H new ATOM 0 HB2 GLN A 16 0.764 4.952 1.300 1.00 0.39 H new ATOM 0 HB3 GLN A 16 -0.336 6.304 1.477 1.00 0.39 H new ATOM 0 HG2 GLN A 16 1.650 7.739 2.193 1.00 0.31 H new ATOM 0 HG3 GLN A 16 2.702 6.388 1.822 1.00 0.31 H new ATOM 0 HE21 GLN A 16 3.430 8.442 0.420 1.00 1.85 H new ATOM 0 HE22 GLN A 16 2.818 8.432 -1.238 1.00 1.85 H new ATOM 219 N ARG A 17 -1.901 5.443 3.653 1.00 0.16 N ATOM 220 CA ARG A 17 -3.167 4.799 3.977 1.00 0.17 C ATOM 221 C ARG A 17 -4.162 5.058 2.856 1.00 0.18 C ATOM 222 O ARG A 17 -4.128 6.115 2.225 1.00 0.29 O ATOM 223 CB ARG A 17 -3.678 5.360 5.311 1.00 0.28 C ATOM 224 CG ARG A 17 -5.079 4.816 5.640 1.00 0.39 C ATOM 225 CD ARG A 17 -6.139 5.848 5.237 1.00 1.10 C ATOM 226 NE ARG A 17 -7.490 5.291 5.376 1.00 0.86 N ATOM 227 CZ ARG A 17 -8.518 5.630 4.575 1.00 1.44 C ATOM 228 NH1 ARG A 17 -8.365 6.566 3.630 1.00 3.52 N ATOM 229 NH2 ARG A 17 -9.702 5.027 4.722 1.00 0.73 N ATOM 0 H ARG A 17 -1.989 6.430 3.411 1.00 0.16 H new ATOM 0 HA ARG A 17 -3.037 3.721 4.076 1.00 0.17 H new ATOM 0 HB2 ARG A 17 -2.985 5.096 6.110 1.00 0.28 H new ATOM 0 HB3 ARG A 17 -3.709 6.449 5.263 1.00 0.28 H new ATOM 0 HG2 ARG A 17 -5.250 3.879 5.111 1.00 0.39 H new ATOM 0 HG3 ARG A 17 -5.155 4.599 6.705 1.00 0.39 H new ATOM 0 HD2 ARG A 17 -6.042 6.737 5.860 1.00 1.10 H new ATOM 0 HD3 ARG A 17 -5.974 6.161 4.206 1.00 1.10 H new ATOM 0 HE ARG A 17 -7.659 4.612 6.118 1.00 0.86 H new ATOM 0 HH11 ARG A 17 -7.464 7.029 3.512 1.00 3.52 H new ATOM 0 HH12 ARG A 17 -9.150 6.816 3.028 1.00 3.52 H new ATOM 0 HH21 ARG A 17 -9.825 4.312 5.439 1.00 0.73 H new ATOM 0 HH22 ARG A 17 -10.483 5.282 4.117 1.00 0.73 H new ATOM 243 N PHE A 18 -5.050 4.088 2.610 1.00 0.24 N ATOM 244 CA PHE A 18 -6.054 4.199 1.565 1.00 0.34 C ATOM 245 C PHE A 18 -7.376 3.619 2.056 1.00 0.56 C ATOM 246 O PHE A 18 -7.398 2.820 2.991 1.00 0.73 O ATOM 247 CB PHE A 18 -5.574 3.451 0.316 1.00 0.24 C ATOM 248 CG PHE A 18 -4.155 3.796 -0.090 1.00 0.28 C ATOM 249 CD1 PHE A 18 -3.073 3.197 0.577 1.00 0.25 C ATOM 250 CD2 PHE A 18 -3.915 4.719 -1.124 1.00 0.42 C ATOM 251 CE1 PHE A 18 -1.756 3.515 0.213 1.00 0.38 C ATOM 252 CE2 PHE A 18 -2.595 5.036 -1.489 1.00 0.51 C ATOM 253 CZ PHE A 18 -1.516 4.434 -0.819 1.00 0.50 C ATOM 0 H PHE A 18 -5.087 3.212 3.131 1.00 0.24 H new ATOM 0 HA PHE A 18 -6.206 5.249 1.314 1.00 0.34 H new ATOM 0 HB2 PHE A 18 -5.641 2.378 0.497 1.00 0.24 H new ATOM 0 HB3 PHE A 18 -6.245 3.677 -0.513 1.00 0.24 H new ATOM 0 HD1 PHE A 18 -3.256 2.490 1.372 1.00 0.25 H new ATOM 0 HD2 PHE A 18 -4.744 5.184 -1.637 1.00 0.42 H new ATOM 0 HE1 PHE A 18 -0.927 3.052 0.727 1.00 0.38 H new ATOM 0 HE2 PHE A 18 -2.410 5.742 -2.285 1.00 0.51 H new ATOM 0 HZ PHE A 18 -0.502 4.679 -1.099 1.00 0.50 H new ATOM 263 N THR A 19 -8.478 4.024 1.412 1.00 0.73 N ATOM 264 CA THR A 19 -9.805 3.521 1.742 1.00 0.94 C ATOM 265 C THR A 19 -10.067 2.221 0.974 1.00 0.46 C ATOM 266 O THR A 19 -11.012 1.501 1.280 1.00 0.58 O ATOM 267 CB THR A 19 -10.852 4.592 1.390 1.00 1.43 C ATOM 268 OG1 THR A 19 -10.489 5.821 1.987 1.00 3.37 O ATOM 269 CG2 THR A 19 -12.231 4.175 1.905 1.00 3.08 C ATOM 0 H THR A 19 -8.469 4.705 0.653 1.00 0.73 H new ATOM 0 HA THR A 19 -9.871 3.306 2.808 1.00 0.94 H new ATOM 0 HB THR A 19 -10.891 4.701 0.306 1.00 1.43 H new ATOM 0 HG1 THR A 19 -11.155 6.504 1.761 1.00 3.37 H new ATOM 0 HG21 THR A 19 -12.962 4.942 1.649 1.00 3.08 H new ATOM 0 HG22 THR A 19 -12.520 3.230 1.446 1.00 3.08 H new ATOM 0 HG23 THR A 19 -12.194 4.056 2.988 1.00 3.08 H new ATOM 277 N ASN A 20 -9.218 1.931 -0.027 1.00 0.11 N ATOM 278 CA ASN A 20 -9.342 0.735 -0.843 1.00 0.42 C ATOM 279 C ASN A 20 -8.038 -0.045 -0.807 1.00 0.31 C ATOM 280 O ASN A 20 -6.964 0.528 -1.006 1.00 0.41 O ATOM 281 CB ASN A 20 -9.667 1.138 -2.284 1.00 0.95 C ATOM 282 CG ASN A 20 -11.171 1.173 -2.515 1.00 0.61 C ATOM 283 OD1 ASN A 20 -11.836 2.139 -2.150 1.00 1.31 O ATOM 284 ND2 ASN A 20 -11.706 0.114 -3.125 1.00 2.43 N ATOM 0 H ASN A 20 -8.430 2.526 -0.284 1.00 0.11 H new ATOM 0 HA ASN A 20 -10.143 0.107 -0.453 1.00 0.42 H new ATOM 0 HB2 ASN A 20 -9.240 2.118 -2.496 1.00 0.95 H new ATOM 0 HB3 ASN A 20 -9.206 0.433 -2.975 1.00 0.95 H new ATOM 0 HD21 ASN A 20 -12.709 0.083 -3.307 1.00 2.43 H new ATOM 0 HD22 ASN A 20 -11.112 -0.665 -3.410 1.00 2.43 H new ATOM 291 N GLU A 21 -8.132 -1.357 -0.569 1.00 0.17 N ATOM 292 CA GLU A 21 -6.964 -2.221 -0.565 1.00 0.12 C ATOM 293 C GLU A 21 -6.362 -2.266 -1.972 1.00 0.06 C ATOM 294 O GLU A 21 -5.184 -2.569 -2.134 1.00 0.15 O ATOM 295 CB GLU A 21 -7.357 -3.622 -0.078 1.00 0.22 C ATOM 296 CG GLU A 21 -8.382 -4.257 -1.028 1.00 0.22 C ATOM 297 CD GLU A 21 -8.848 -5.604 -0.489 1.00 0.27 C ATOM 298 OE1 GLU A 21 -8.133 -6.596 -0.745 1.00 0.44 O ATOM 299 OE2 GLU A 21 -9.912 -5.614 0.169 1.00 0.86 O ATOM 0 H GLU A 21 -9.011 -1.838 -0.377 1.00 0.17 H new ATOM 0 HA GLU A 21 -6.211 -1.828 0.118 1.00 0.12 H new ATOM 0 HB2 GLU A 21 -6.471 -4.253 -0.016 1.00 0.22 H new ATOM 0 HB3 GLU A 21 -7.774 -3.560 0.927 1.00 0.22 H new ATOM 0 HG2 GLU A 21 -9.237 -3.591 -1.147 1.00 0.22 H new ATOM 0 HG3 GLU A 21 -7.939 -4.387 -2.015 1.00 0.22 H new ATOM 306 N ASP A 22 -7.181 -1.950 -2.984 1.00 0.09 N ATOM 307 CA ASP A 22 -6.744 -1.912 -4.368 1.00 0.09 C ATOM 308 C ASP A 22 -5.570 -0.948 -4.515 1.00 0.09 C ATOM 309 O ASP A 22 -4.542 -1.289 -5.098 1.00 0.07 O ATOM 310 CB ASP A 22 -7.914 -1.452 -5.243 1.00 0.14 C ATOM 311 CG ASP A 22 -9.181 -2.243 -4.939 1.00 0.12 C ATOM 312 OD1 ASP A 22 -9.881 -1.844 -3.977 1.00 0.15 O ATOM 313 OD2 ASP A 22 -9.427 -3.226 -5.669 1.00 0.31 O ATOM 0 H ASP A 22 -8.165 -1.715 -2.856 1.00 0.09 H new ATOM 0 HA ASP A 22 -6.420 -2.905 -4.681 1.00 0.09 H new ATOM 0 HB2 ASP A 22 -8.098 -0.390 -5.078 1.00 0.14 H new ATOM 0 HB3 ASP A 22 -7.653 -1.571 -6.294 1.00 0.14 H new ATOM 318 N HIS A 23 -5.731 0.268 -3.980 1.00 0.17 N ATOM 319 CA HIS A 23 -4.699 1.287 -4.054 1.00 0.23 C ATOM 320 C HIS A 23 -3.500 0.871 -3.207 1.00 0.23 C ATOM 321 O HIS A 23 -2.356 1.127 -3.575 1.00 0.26 O ATOM 322 CB HIS A 23 -5.267 2.623 -3.571 1.00 0.31 C ATOM 323 CG HIS A 23 -6.505 3.039 -4.323 1.00 0.49 C ATOM 324 ND1 HIS A 23 -7.457 3.897 -3.784 1.00 1.89 N ATOM 325 CD2 HIS A 23 -6.978 2.730 -5.575 1.00 2.50 C ATOM 326 CE1 HIS A 23 -8.418 4.048 -4.719 1.00 1.08 C ATOM 327 NE2 HIS A 23 -8.185 3.360 -5.838 1.00 1.78 N ATOM 0 H HIS A 23 -6.575 0.563 -3.490 1.00 0.17 H new ATOM 0 HA HIS A 23 -4.367 1.400 -5.086 1.00 0.23 H new ATOM 0 HB2 HIS A 23 -5.500 2.550 -2.509 1.00 0.31 H new ATOM 0 HB3 HIS A 23 -4.506 3.396 -3.678 1.00 0.31 H new ATOM 0 HD2 HIS A 23 -6.472 2.076 -6.270 1.00 2.50 H new ATOM 0 HE1 HIS A 23 -9.292 4.666 -4.575 1.00 1.08 H new ATOM 0 HE2 HIS A 23 -8.756 3.310 -6.682 1.00 1.78 H new ATOM 335 N LEU A 24 -3.766 0.221 -2.073 1.00 0.26 N ATOM 336 CA LEU A 24 -2.708 -0.251 -1.198 1.00 0.33 C ATOM 337 C LEU A 24 -1.863 -1.295 -1.931 1.00 0.32 C ATOM 338 O LEU A 24 -0.653 -1.338 -1.762 1.00 0.44 O ATOM 339 CB LEU A 24 -3.328 -0.856 0.062 1.00 0.35 C ATOM 340 CG LEU A 24 -2.248 -1.080 1.136 1.00 0.26 C ATOM 341 CD1 LEU A 24 -2.330 0.023 2.189 1.00 0.26 C ATOM 342 CD2 LEU A 24 -2.473 -2.435 1.806 1.00 0.45 C ATOM 0 H LEU A 24 -4.709 0.012 -1.744 1.00 0.26 H new ATOM 0 HA LEU A 24 -2.065 0.581 -0.913 1.00 0.33 H new ATOM 0 HB2 LEU A 24 -4.102 -0.193 0.448 1.00 0.35 H new ATOM 0 HB3 LEU A 24 -3.811 -1.803 -0.181 1.00 0.35 H new ATOM 0 HG LEU A 24 -1.264 -1.059 0.667 1.00 0.26 H new ATOM 0 HD11 LEU A 24 -1.564 -0.140 2.947 1.00 0.26 H new ATOM 0 HD12 LEU A 24 -2.171 0.991 1.715 1.00 0.26 H new ATOM 0 HD13 LEU A 24 -3.314 0.006 2.658 1.00 0.26 H new ATOM 0 HD21 LEU A 24 -1.709 -2.596 2.567 1.00 0.45 H new ATOM 0 HD22 LEU A 24 -3.458 -2.452 2.272 1.00 0.45 H new ATOM 0 HD23 LEU A 24 -2.412 -3.225 1.058 1.00 0.45 H new ATOM 354 N ALA A 25 -2.515 -2.137 -2.739 1.00 0.22 N ATOM 355 CA ALA A 25 -1.846 -3.200 -3.469 1.00 0.24 C ATOM 356 C ALA A 25 -0.833 -2.634 -4.461 1.00 0.15 C ATOM 357 O ALA A 25 0.329 -3.005 -4.414 1.00 0.17 O ATOM 358 CB ALA A 25 -2.894 -4.039 -4.199 1.00 0.28 C ATOM 0 H ALA A 25 -3.521 -2.095 -2.900 1.00 0.22 H new ATOM 0 HA ALA A 25 -1.300 -3.826 -2.763 1.00 0.24 H new ATOM 0 HB1 ALA A 25 -2.400 -4.840 -4.750 1.00 0.28 H new ATOM 0 HB2 ALA A 25 -3.585 -4.470 -3.474 1.00 0.28 H new ATOM 0 HB3 ALA A 25 -3.446 -3.407 -4.895 1.00 0.28 H new ATOM 364 N VAL A 26 -1.268 -1.743 -5.364 1.00 0.10 N ATOM 365 CA VAL A 26 -0.368 -1.168 -6.368 1.00 0.15 C ATOM 366 C VAL A 26 0.749 -0.370 -5.686 1.00 0.26 C ATOM 367 O VAL A 26 1.908 -0.427 -6.107 1.00 0.30 O ATOM 368 CB VAL A 26 -1.156 -0.283 -7.356 1.00 0.27 C ATOM 369 CG1 VAL A 26 -2.174 -1.141 -8.113 1.00 0.31 C ATOM 370 CG2 VAL A 26 -1.892 0.844 -6.618 1.00 0.31 C ATOM 0 H VAL A 26 -2.230 -1.409 -5.418 1.00 0.10 H new ATOM 0 HA VAL A 26 0.090 -1.979 -6.934 1.00 0.15 H new ATOM 0 HB VAL A 26 -0.449 0.163 -8.056 1.00 0.27 H new ATOM 0 HG11 VAL A 26 -2.730 -0.515 -8.811 1.00 0.31 H new ATOM 0 HG12 VAL A 26 -1.652 -1.923 -8.664 1.00 0.31 H new ATOM 0 HG13 VAL A 26 -2.865 -1.596 -7.404 1.00 0.31 H new ATOM 0 HG21 VAL A 26 -2.440 1.453 -7.337 1.00 0.31 H new ATOM 0 HG22 VAL A 26 -2.591 0.414 -5.901 1.00 0.31 H new ATOM 0 HG23 VAL A 26 -1.169 1.467 -6.091 1.00 0.31 H new ATOM 380 N HIS A 27 0.397 0.369 -4.634 1.00 0.35 N ATOM 381 CA HIS A 27 1.341 1.179 -3.897 1.00 0.52 C ATOM 382 C HIS A 27 2.408 0.291 -3.265 1.00 0.54 C ATOM 383 O HIS A 27 3.604 0.538 -3.410 1.00 0.61 O ATOM 384 CB HIS A 27 0.561 1.931 -2.822 1.00 0.62 C ATOM 385 CG HIS A 27 1.419 2.826 -1.991 1.00 1.04 C ATOM 386 ND1 HIS A 27 2.039 3.963 -2.490 1.00 1.30 N ATOM 387 CD2 HIS A 27 1.768 2.777 -0.678 1.00 1.33 C ATOM 388 CE1 HIS A 27 2.710 4.517 -1.463 1.00 1.63 C ATOM 389 NE2 HIS A 27 2.582 3.838 -0.318 1.00 1.68 N ATOM 0 H HIS A 27 -0.557 0.416 -4.275 1.00 0.35 H new ATOM 0 HA HIS A 27 1.845 1.884 -4.558 1.00 0.52 H new ATOM 0 HB2 HIS A 27 -0.219 2.525 -3.297 1.00 0.62 H new ATOM 0 HB3 HIS A 27 0.063 1.211 -2.173 1.00 0.62 H new ATOM 0 HD1 HIS A 27 1.995 4.311 -3.448 1.00 1.30 H new ATOM 0 HD2 HIS A 27 1.448 2.003 0.003 1.00 1.33 H new ATOM 0 HE1 HIS A 27 3.294 5.421 -1.555 1.00 1.63 H new ATOM 397 N LYS A 28 1.953 -0.740 -2.561 1.00 0.57 N ATOM 398 CA LYS A 28 2.819 -1.670 -1.872 1.00 0.65 C ATOM 399 C LYS A 28 3.645 -2.477 -2.871 1.00 0.51 C ATOM 400 O LYS A 28 4.818 -2.723 -2.637 1.00 0.59 O ATOM 401 CB LYS A 28 1.943 -2.577 -1.011 1.00 0.81 C ATOM 402 CG LYS A 28 2.806 -3.523 -0.187 1.00 0.92 C ATOM 403 CD LYS A 28 2.204 -3.654 1.212 1.00 1.62 C ATOM 404 CE LYS A 28 2.822 -4.851 1.947 1.00 1.44 C ATOM 405 NZ LYS A 28 4.265 -4.655 2.196 1.00 1.86 N ATOM 0 H LYS A 28 0.960 -0.950 -2.456 1.00 0.57 H new ATOM 0 HA LYS A 28 3.525 -1.134 -1.238 1.00 0.65 H new ATOM 0 HB2 LYS A 28 1.322 -1.972 -0.350 1.00 0.81 H new ATOM 0 HB3 LYS A 28 1.268 -3.151 -1.646 1.00 0.81 H new ATOM 0 HG2 LYS A 28 2.858 -4.500 -0.667 1.00 0.92 H new ATOM 0 HG3 LYS A 28 3.826 -3.144 -0.124 1.00 0.92 H new ATOM 0 HD2 LYS A 28 2.381 -2.740 1.779 1.00 1.62 H new ATOM 0 HD3 LYS A 28 1.124 -3.781 1.140 1.00 1.62 H new ATOM 0 HE2 LYS A 28 2.306 -5.001 2.896 1.00 1.44 H new ATOM 0 HE3 LYS A 28 2.674 -5.756 1.357 1.00 1.44 H new ATOM 0 HZ1 LYS A 28 4.625 -5.435 2.782 1.00 1.86 H new ATOM 0 HZ2 LYS A 28 4.775 -4.639 1.290 1.00 1.86 H new ATOM 0 HZ3 LYS A 28 4.412 -3.753 2.692 1.00 1.86 H new ATOM 419 N HIS A 29 3.024 -2.883 -3.979 1.00 0.34 N ATOM 420 CA HIS A 29 3.683 -3.667 -5.016 1.00 0.34 C ATOM 421 C HIS A 29 5.013 -3.022 -5.413 1.00 0.32 C ATOM 422 O HIS A 29 6.034 -3.700 -5.484 1.00 0.64 O ATOM 423 CB HIS A 29 2.729 -3.780 -6.215 1.00 0.34 C ATOM 424 CG HIS A 29 3.424 -3.990 -7.533 1.00 0.83 C ATOM 425 ND1 HIS A 29 4.379 -4.976 -7.740 1.00 0.39 N ATOM 426 CD2 HIS A 29 3.311 -3.347 -8.739 1.00 2.22 C ATOM 427 CE1 HIS A 29 4.777 -4.865 -9.024 1.00 1.28 C ATOM 428 NE2 HIS A 29 4.164 -3.883 -9.690 1.00 2.52 N ATOM 0 H HIS A 29 2.046 -2.675 -4.180 1.00 0.34 H new ATOM 0 HA HIS A 29 3.913 -4.666 -4.646 1.00 0.34 H new ATOM 0 HB2 HIS A 29 2.042 -4.608 -6.042 1.00 0.34 H new ATOM 0 HB3 HIS A 29 2.127 -2.873 -6.274 1.00 0.34 H new ATOM 0 HD1 HIS A 29 4.714 -5.653 -7.055 1.00 0.39 H new ATOM 0 HD2 HIS A 29 2.639 -2.523 -8.925 1.00 2.22 H new ATOM 0 HE1 HIS A 29 5.520 -5.509 -9.471 1.00 1.28 H new ATOM 436 N LYS A 30 5.002 -1.710 -5.667 1.00 0.28 N ATOM 437 CA LYS A 30 6.217 -0.999 -6.058 1.00 0.57 C ATOM 438 C LYS A 30 7.266 -1.083 -4.941 1.00 0.36 C ATOM 439 O LYS A 30 8.454 -1.212 -5.226 1.00 0.48 O ATOM 440 CB LYS A 30 5.883 0.467 -6.382 1.00 0.90 C ATOM 441 CG LYS A 30 5.661 0.638 -7.892 1.00 2.00 C ATOM 442 CD LYS A 30 4.320 0.016 -8.302 1.00 4.09 C ATOM 443 CE LYS A 30 4.197 -0.009 -9.830 1.00 5.64 C ATOM 444 NZ LYS A 30 5.040 -1.069 -10.418 1.00 5.62 N ATOM 0 H LYS A 30 4.169 -1.124 -5.609 1.00 0.28 H new ATOM 0 HA LYS A 30 6.632 -1.467 -6.950 1.00 0.57 H new ATOM 0 HB2 LYS A 30 4.989 0.773 -5.838 1.00 0.90 H new ATOM 0 HB3 LYS A 30 6.695 1.115 -6.051 1.00 0.90 H new ATOM 0 HG2 LYS A 30 5.674 1.697 -8.152 1.00 2.00 H new ATOM 0 HG3 LYS A 30 6.474 0.165 -8.443 1.00 2.00 H new ATOM 0 HD2 LYS A 30 4.244 -0.997 -7.907 1.00 4.09 H new ATOM 0 HD3 LYS A 30 3.498 0.589 -7.872 1.00 4.09 H new ATOM 0 HE2 LYS A 30 3.156 -0.171 -10.111 1.00 5.64 H new ATOM 0 HE3 LYS A 30 4.490 0.959 -10.237 1.00 5.64 H new ATOM 0 HZ1 LYS A 30 5.322 -0.795 -11.381 1.00 5.62 H new ATOM 0 HZ2 LYS A 30 5.890 -1.201 -9.833 1.00 5.62 H new ATOM 0 HZ3 LYS A 30 4.503 -1.959 -10.455 1.00 5.62 H new ATOM 458 N HIS A 31 6.836 -1.016 -3.674 1.00 0.14 N ATOM 459 CA HIS A 31 7.758 -1.105 -2.546 1.00 0.14 C ATOM 460 C HIS A 31 8.357 -2.504 -2.485 1.00 0.47 C ATOM 461 O HIS A 31 9.559 -2.657 -2.285 1.00 0.68 O ATOM 462 CB HIS A 31 7.028 -0.776 -1.244 1.00 0.62 C ATOM 463 CG HIS A 31 6.383 0.578 -1.271 1.00 0.96 C ATOM 464 ND1 HIS A 31 6.954 1.671 -1.913 1.00 1.68 N ATOM 465 CD2 HIS A 31 5.212 1.050 -0.746 1.00 0.94 C ATOM 466 CE1 HIS A 31 6.115 2.706 -1.736 1.00 2.05 C ATOM 467 NE2 HIS A 31 5.030 2.393 -1.028 1.00 1.59 N ATOM 0 H HIS A 31 5.857 -0.901 -3.410 1.00 0.14 H new ATOM 0 HA HIS A 31 8.563 -0.383 -2.680 1.00 0.14 H new ATOM 0 HB2 HIS A 31 6.267 -1.533 -1.057 1.00 0.62 H new ATOM 0 HB3 HIS A 31 7.734 -0.822 -0.414 1.00 0.62 H new ATOM 0 HD2 HIS A 31 4.515 0.449 -0.181 1.00 0.94 H new ATOM 0 HE1 HIS A 31 6.302 3.694 -2.129 1.00 2.05 H new ATOM 0 HE2 HIS A 31 4.253 2.997 -0.759 1.00 1.59 H new ATOM 475 N GLU A 32 7.518 -3.527 -2.664 1.00 0.63 N ATOM 476 CA GLU A 32 7.980 -4.905 -2.664 1.00 1.05 C ATOM 477 C GLU A 32 8.968 -5.114 -3.814 1.00 1.17 C ATOM 478 O GLU A 32 9.871 -5.948 -3.707 1.00 1.49 O ATOM 479 CB GLU A 32 6.786 -5.861 -2.801 1.00 1.34 C ATOM 480 CG GLU A 32 5.862 -5.751 -1.578 1.00 2.12 C ATOM 481 CD GLU A 32 6.607 -6.043 -0.282 1.00 1.53 C ATOM 482 OE1 GLU A 32 7.444 -6.974 -0.298 1.00 2.67 O ATOM 483 OE2 GLU A 32 6.323 -5.329 0.705 1.00 1.85 O ATOM 0 H GLU A 32 6.514 -3.420 -2.811 1.00 0.63 H new ATOM 0 HA GLU A 32 8.484 -5.117 -1.721 1.00 1.05 H new ATOM 0 HB2 GLU A 32 6.228 -5.627 -3.707 1.00 1.34 H new ATOM 0 HB3 GLU A 32 7.143 -6.886 -2.903 1.00 1.34 H new ATOM 0 HG2 GLU A 32 5.434 -4.750 -1.534 1.00 2.12 H new ATOM 0 HG3 GLU A 32 5.031 -6.448 -1.685 1.00 2.12 H new ATOM 490 N MET A 33 8.799 -4.348 -4.907 1.00 1.04 N ATOM 491 CA MET A 33 9.666 -4.434 -6.075 1.00 1.29 C ATOM 492 C MET A 33 11.007 -3.722 -5.813 1.00 1.58 C ATOM 493 O MET A 33 11.491 -2.973 -6.661 1.00 1.93 O ATOM 494 CB MET A 33 8.943 -3.809 -7.277 1.00 1.14 C ATOM 495 CG MET A 33 9.587 -4.284 -8.582 1.00 1.53 C ATOM 496 SD MET A 33 9.330 -3.166 -9.984 1.00 2.54 S ATOM 497 CE MET A 33 7.563 -3.434 -10.248 1.00 1.09 C ATOM 0 H MET A 33 8.055 -3.655 -4.996 1.00 1.04 H new ATOM 0 HA MET A 33 9.886 -5.480 -6.288 1.00 1.29 H new ATOM 0 HB2 MET A 33 7.889 -4.085 -7.261 1.00 1.14 H new ATOM 0 HB3 MET A 33 8.989 -2.722 -7.214 1.00 1.14 H new ATOM 0 HG2 MET A 33 10.658 -4.408 -8.422 1.00 1.53 H new ATOM 0 HG3 MET A 33 9.187 -5.266 -8.836 1.00 1.53 H new ATOM 0 HE1 MET A 33 7.238 -2.876 -11.126 1.00 1.09 H new ATOM 0 HE2 MET A 33 7.375 -4.496 -10.403 1.00 1.09 H new ATOM 0 HE3 MET A 33 7.009 -3.091 -9.374 1.00 1.09 H new