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 9 CYS SG : rot 160:sc= -0.0723 USER MOD Set 1.2: A 14 CYS SG : rot 178:sc= 0.92 USER MOD Set 1.3: A 16 GLN :FLIP amide:sc= 0.442 F(o=-0.96,f=0.15) USER MOD Set 1.4: A 27 HIS : no HD1:sc= -0.934 X(o=0.15,f=-0.28) USER MOD Set 1.5: A 31 HIS : no HE2:sc= -0.209 K(o=0.15,f=-7.4!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0443 K(o=-0.044,f=-2.2) USER MOD Single : A 23 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.061) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.139 K(o=0.14,f=-2.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -166:sc=-0.00196 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -9.664 1.773 6.682 1.00 1.39 N ATOM 78 CA PRO A 6 -8.344 2.333 6.473 1.00 1.54 C ATOM 79 C PRO A 6 -7.297 1.224 6.317 1.00 0.93 C ATOM 80 O PRO A 6 -7.045 0.468 7.258 1.00 1.08 O ATOM 81 CB PRO A 6 -8.060 3.179 7.713 1.00 2.19 C ATOM 82 CG PRO A 6 -9.105 2.785 8.762 1.00 2.52 C ATOM 83 CD PRO A 6 -10.163 1.956 8.032 1.00 1.97 C ATOM 0 HA PRO A 6 -8.299 2.927 5.560 1.00 1.54 H new ATOM 0 HB2 PRO A 6 -7.051 2.996 8.084 1.00 2.19 H new ATOM 0 HB3 PRO A 6 -8.127 4.242 7.480 1.00 2.19 H new ATOM 0 HG2 PRO A 6 -8.648 2.209 9.567 1.00 2.52 H new ATOM 0 HG3 PRO A 6 -9.551 3.670 9.216 1.00 2.52 H new ATOM 0 HD2 PRO A 6 -10.316 0.996 8.525 1.00 1.97 H new ATOM 0 HD3 PRO A 6 -11.125 2.468 8.027 1.00 1.97 H new ATOM 91 N PHE A 7 -6.680 1.139 5.130 1.00 0.54 N ATOM 92 CA PHE A 7 -5.631 0.161 4.862 1.00 0.14 C ATOM 93 C PHE A 7 -4.278 0.857 4.966 1.00 0.13 C ATOM 94 O PHE A 7 -3.884 1.575 4.053 1.00 0.07 O ATOM 95 CB PHE A 7 -5.826 -0.439 3.469 1.00 0.77 C ATOM 96 CG PHE A 7 -7.118 -1.206 3.328 1.00 0.91 C ATOM 97 CD1 PHE A 7 -7.176 -2.565 3.682 1.00 1.14 C ATOM 98 CD2 PHE A 7 -8.265 -0.555 2.852 1.00 1.12 C ATOM 99 CE1 PHE A 7 -8.384 -3.272 3.561 1.00 1.25 C ATOM 100 CE2 PHE A 7 -9.474 -1.261 2.731 1.00 1.24 C ATOM 101 CZ PHE A 7 -9.534 -2.619 3.086 1.00 1.17 C ATOM 0 H PHE A 7 -6.896 1.744 4.338 1.00 0.54 H new ATOM 0 HA PHE A 7 -5.676 -0.650 5.589 1.00 0.14 H new ATOM 0 HB2 PHE A 7 -5.803 0.361 2.729 1.00 0.77 H new ATOM 0 HB3 PHE A 7 -4.991 -1.103 3.246 1.00 0.77 H new ATOM 0 HD1 PHE A 7 -6.292 -3.066 4.047 1.00 1.14 H new ATOM 0 HD2 PHE A 7 -8.219 0.489 2.578 1.00 1.12 H new ATOM 0 HE1 PHE A 7 -8.429 -4.316 3.833 1.00 1.25 H new ATOM 0 HE2 PHE A 7 -10.358 -0.759 2.365 1.00 1.24 H new ATOM 0 HZ PHE A 7 -10.464 -3.161 2.994 1.00 1.17 H new ATOM 111 N LEU A 8 -3.577 0.649 6.087 1.00 0.20 N ATOM 112 CA LEU A 8 -2.288 1.283 6.333 1.00 0.19 C ATOM 113 C LEU A 8 -1.151 0.389 5.836 1.00 0.20 C ATOM 114 O LEU A 8 -0.963 -0.717 6.339 1.00 0.28 O ATOM 115 CB LEU A 8 -2.153 1.548 7.842 1.00 0.28 C ATOM 116 CG LEU A 8 -0.759 2.108 8.183 1.00 1.15 C ATOM 117 CD1 LEU A 8 -0.573 3.492 7.554 1.00 2.22 C ATOM 118 CD2 LEU A 8 -0.621 2.224 9.702 1.00 2.13 C ATOM 0 H LEU A 8 -3.890 0.039 6.842 1.00 0.20 H new ATOM 0 HA LEU A 8 -2.229 2.226 5.790 1.00 0.19 H new ATOM 0 HB2 LEU A 8 -2.920 2.254 8.161 1.00 0.28 H new ATOM 0 HB3 LEU A 8 -2.322 0.623 8.394 1.00 0.28 H new ATOM 0 HG LEU A 8 0.000 1.433 7.788 1.00 1.15 H new ATOM 0 HD11 LEU A 8 0.416 3.875 7.804 1.00 2.22 H new ATOM 0 HD12 LEU A 8 -0.670 3.415 6.471 1.00 2.22 H new ATOM 0 HD13 LEU A 8 -1.333 4.172 7.939 1.00 2.22 H new ATOM 0 HD21 LEU A 8 0.364 2.620 9.949 1.00 2.13 H new ATOM 0 HD22 LEU A 8 -1.389 2.895 10.087 1.00 2.13 H new ATOM 0 HD23 LEU A 8 -0.740 1.239 10.154 1.00 2.13 H new ATOM 130 N CYS A 9 -0.381 0.881 4.855 1.00 0.16 N ATOM 131 CA CYS A 9 0.771 0.155 4.339 1.00 0.23 C ATOM 132 C CYS A 9 1.955 0.399 5.263 1.00 0.59 C ATOM 133 O CYS A 9 2.755 1.295 5.007 1.00 0.90 O ATOM 134 CB CYS A 9 1.108 0.631 2.926 1.00 0.33 C ATOM 135 SG CYS A 9 2.606 -0.233 2.373 1.00 0.46 S ATOM 0 H CYS A 9 -0.542 1.783 4.406 1.00 0.16 H new ATOM 0 HA CYS A 9 0.543 -0.910 4.298 1.00 0.23 H new ATOM 0 HB2 CYS A 9 0.279 0.425 2.249 1.00 0.33 H new ATOM 0 HB3 CYS A 9 1.267 1.709 2.917 1.00 0.33 H new ATOM 0 HG CYS A 9 2.679 -0.188 1.076 1.00 0.46 H new ATOM 140 N THR A 10 2.062 -0.392 6.335 1.00 0.84 N ATOM 141 CA THR A 10 3.147 -0.257 7.294 1.00 1.20 C ATOM 142 C THR A 10 4.493 -0.256 6.565 1.00 1.26 C ATOM 143 O THR A 10 4.911 -1.281 6.030 1.00 1.25 O ATOM 144 CB THR A 10 3.069 -1.411 8.301 1.00 1.45 C ATOM 145 OG1 THR A 10 1.747 -1.519 8.786 1.00 1.37 O ATOM 146 CG2 THR A 10 4.019 -1.148 9.471 1.00 1.82 C ATOM 0 H THR A 10 1.401 -1.137 6.556 1.00 0.84 H new ATOM 0 HA THR A 10 3.055 0.688 7.830 1.00 1.20 H new ATOM 0 HB THR A 10 3.358 -2.339 7.807 1.00 1.45 H new ATOM 0 HG1 THR A 10 1.694 -2.257 9.429 1.00 1.37 H new ATOM 0 HG21 THR A 10 3.958 -1.972 10.182 1.00 1.82 H new ATOM 0 HG22 THR A 10 5.040 -1.065 9.099 1.00 1.82 H new ATOM 0 HG23 THR A 10 3.737 -0.219 9.967 1.00 1.82 H new ATOM 154 N ALA A 11 5.165 0.903 6.545 1.00 1.36 N ATOM 155 CA ALA A 11 6.450 1.047 5.890 1.00 1.44 C ATOM 156 C ALA A 11 7.215 2.193 6.558 1.00 1.77 C ATOM 157 O ALA A 11 6.596 3.140 7.043 1.00 2.03 O ATOM 158 CB ALA A 11 6.228 1.321 4.401 1.00 1.18 C ATOM 0 H ALA A 11 4.825 1.759 6.984 1.00 1.36 H new ATOM 0 HA ALA A 11 7.037 0.133 5.984 1.00 1.44 H new ATOM 0 HB1 ALA A 11 7.192 1.430 3.904 1.00 1.18 H new ATOM 0 HB2 ALA A 11 5.682 0.490 3.956 1.00 1.18 H new ATOM 0 HB3 ALA A 11 5.652 2.239 4.282 1.00 1.18 H new ATOM 164 N PRO A 12 8.559 2.110 6.596 1.00 1.79 N ATOM 165 CA PRO A 12 9.392 3.109 7.240 1.00 2.09 C ATOM 166 C PRO A 12 9.282 4.452 6.527 1.00 2.10 C ATOM 167 O PRO A 12 9.611 4.556 5.346 1.00 3.20 O ATOM 168 CB PRO A 12 10.817 2.562 7.152 1.00 2.12 C ATOM 169 CG PRO A 12 10.775 1.446 6.109 1.00 1.78 C ATOM 170 CD PRO A 12 9.314 1.022 6.007 1.00 1.58 C ATOM 0 HA PRO A 12 9.088 3.285 8.272 1.00 2.09 H new ATOM 0 HB2 PRO A 12 11.518 3.344 6.859 1.00 2.12 H new ATOM 0 HB3 PRO A 12 11.149 2.181 8.118 1.00 2.12 H new ATOM 0 HG2 PRO A 12 11.148 1.797 5.147 1.00 1.78 H new ATOM 0 HG3 PRO A 12 11.405 0.608 6.408 1.00 1.78 H new ATOM 0 HD2 PRO A 12 9.023 0.858 4.969 1.00 1.58 H new ATOM 0 HD3 PRO A 12 9.137 0.087 6.539 1.00 1.58 H new ATOM 178 N GLY A 13 8.825 5.482 7.250 1.00 2.94 N ATOM 179 CA GLY A 13 8.717 6.827 6.705 1.00 2.96 C ATOM 180 C GLY A 13 7.502 6.971 5.787 1.00 2.71 C ATOM 181 O GLY A 13 6.807 7.982 5.843 1.00 3.61 O ATOM 0 H GLY A 13 8.524 5.401 8.221 1.00 2.94 H new ATOM 0 HA2 GLY A 13 8.643 7.545 7.521 1.00 2.96 H new ATOM 0 HA3 GLY A 13 9.623 7.068 6.149 1.00 2.96 H new ATOM 185 N CYS A 14 7.248 5.970 4.934 1.00 1.94 N ATOM 186 CA CYS A 14 6.141 6.032 3.990 1.00 1.73 C ATOM 187 C CYS A 14 4.807 5.941 4.736 1.00 2.14 C ATOM 188 O CYS A 14 4.085 6.928 4.816 1.00 4.39 O ATOM 189 CB CYS A 14 6.290 4.911 2.962 1.00 1.12 C ATOM 190 SG CYS A 14 4.836 4.902 1.888 1.00 0.75 S ATOM 0 H CYS A 14 7.797 5.112 4.884 1.00 1.94 H new ATOM 0 HA CYS A 14 6.156 6.985 3.462 1.00 1.73 H new ATOM 0 HB2 CYS A 14 7.194 5.059 2.371 1.00 1.12 H new ATOM 0 HB3 CYS A 14 6.393 3.950 3.465 1.00 1.12 H new ATOM 0 HG CYS A 14 4.976 3.986 0.976 1.00 0.75 H new ATOM 195 N GLY A 15 4.493 4.754 5.281 1.00 0.36 N ATOM 196 CA GLY A 15 3.264 4.524 6.041 1.00 0.33 C ATOM 197 C GLY A 15 2.052 5.225 5.415 1.00 0.33 C ATOM 198 O GLY A 15 1.365 5.982 6.096 1.00 0.39 O ATOM 0 H GLY A 15 5.088 3.929 5.204 1.00 0.36 H new ATOM 0 HA2 GLY A 15 3.071 3.453 6.100 1.00 0.33 H new ATOM 0 HA3 GLY A 15 3.399 4.880 7.062 1.00 0.33 H new ATOM 202 N GLN A 16 1.780 4.972 4.124 1.00 0.25 N ATOM 203 CA GLN A 16 0.640 5.582 3.452 1.00 0.21 C ATOM 204 C GLN A 16 -0.607 4.740 3.703 1.00 0.26 C ATOM 205 O GLN A 16 -0.513 3.521 3.854 1.00 0.37 O ATOM 206 CB GLN A 16 0.921 5.708 1.954 1.00 0.19 C ATOM 207 CG GLN A 16 1.806 6.930 1.697 1.00 0.21 C ATOM 208 CD GLN A 16 2.209 7.013 0.229 1.00 0.23 C ATOM 209 OE1 GLN A 16 1.226 7.171 -0.657 1.00 0.28 O flip ATOM 210 NE2 GLN A 16 3.390 6.934 -0.096 1.00 0.20 N flip ATOM 0 H GLN A 16 2.335 4.352 3.535 1.00 0.25 H new ATOM 0 HA GLN A 16 0.473 6.583 3.851 1.00 0.21 H new ATOM 0 HB2 GLN A 16 1.414 4.807 1.589 1.00 0.19 H new ATOM 0 HB3 GLN A 16 -0.016 5.803 1.405 1.00 0.19 H new ATOM 0 HG2 GLN A 16 1.273 7.836 1.983 1.00 0.21 H new ATOM 0 HG3 GLN A 16 2.698 6.875 2.320 1.00 0.21 H new ATOM 0 HE21 GLN A 16 4.108 6.813 0.618 1.00 0.20 H new ATOM 0 HE22 GLN A 16 3.653 6.989 -1.080 1.00 0.20 H new ATOM 219 N ARG A 17 -1.771 5.399 3.749 1.00 0.21 N ATOM 220 CA ARG A 17 -3.040 4.734 4.010 1.00 0.29 C ATOM 221 C ARG A 17 -4.022 5.065 2.904 1.00 0.20 C ATOM 222 O ARG A 17 -4.021 6.181 2.383 1.00 0.32 O ATOM 223 CB ARG A 17 -3.580 5.187 5.372 1.00 0.48 C ATOM 224 CG ARG A 17 -4.966 4.564 5.651 1.00 0.27 C ATOM 225 CD ARG A 17 -6.096 5.532 5.255 1.00 0.80 C ATOM 226 NE ARG A 17 -6.027 6.788 6.021 1.00 2.02 N ATOM 227 CZ ARG A 17 -5.713 7.989 5.479 1.00 4.04 C ATOM 228 NH1 ARG A 17 -5.245 8.080 4.222 1.00 5.12 N ATOM 229 NH2 ARG A 17 -5.869 9.101 6.207 1.00 5.00 N ATOM 0 H ARG A 17 -1.853 6.406 3.606 1.00 0.21 H new ATOM 0 HA ARG A 17 -2.897 3.654 4.033 1.00 0.29 H new ATOM 0 HB2 ARG A 17 -2.882 4.899 6.158 1.00 0.48 H new ATOM 0 HB3 ARG A 17 -3.654 6.274 5.395 1.00 0.48 H new ATOM 0 HG2 ARG A 17 -5.069 3.632 5.094 1.00 0.27 H new ATOM 0 HG3 ARG A 17 -5.050 4.314 6.709 1.00 0.27 H new ATOM 0 HD2 ARG A 17 -6.031 5.751 4.189 1.00 0.80 H new ATOM 0 HD3 ARG A 17 -7.061 5.054 5.424 1.00 0.80 H new ATOM 0 HE ARG A 17 -6.228 6.751 7.020 1.00 2.02 H new ATOM 0 HH11 ARG A 17 -5.122 7.237 3.661 1.00 5.12 H new ATOM 0 HH12 ARG A 17 -5.013 8.992 3.829 1.00 5.12 H new ATOM 0 HH21 ARG A 17 -6.222 9.040 7.162 1.00 5.00 H new ATOM 0 HH22 ARG A 17 -5.635 10.010 5.807 1.00 5.00 H new ATOM 243 N PHE A 18 -4.861 4.089 2.553 1.00 0.29 N ATOM 244 CA PHE A 18 -5.845 4.249 1.497 1.00 0.23 C ATOM 245 C PHE A 18 -7.184 3.689 1.958 1.00 0.47 C ATOM 246 O PHE A 18 -7.235 2.870 2.875 1.00 0.72 O ATOM 247 CB PHE A 18 -5.351 3.524 0.243 1.00 0.02 C ATOM 248 CG PHE A 18 -3.890 3.792 -0.061 1.00 0.04 C ATOM 249 CD1 PHE A 18 -2.891 3.117 0.663 1.00 0.07 C ATOM 250 CD2 PHE A 18 -3.527 4.723 -1.051 1.00 0.08 C ATOM 251 CE1 PHE A 18 -1.537 3.374 0.405 1.00 0.09 C ATOM 252 CE2 PHE A 18 -2.170 4.977 -1.311 1.00 0.09 C ATOM 253 CZ PHE A 18 -1.176 4.303 -0.582 1.00 0.08 C ATOM 0 H PHE A 18 -4.873 3.170 2.995 1.00 0.29 H new ATOM 0 HA PHE A 18 -5.979 5.305 1.263 1.00 0.23 H new ATOM 0 HB2 PHE A 18 -5.499 2.451 0.368 1.00 0.02 H new ATOM 0 HB3 PHE A 18 -5.956 3.832 -0.610 1.00 0.02 H new ATOM 0 HD1 PHE A 18 -3.168 2.398 1.420 1.00 0.07 H new ATOM 0 HD2 PHE A 18 -4.291 5.242 -1.611 1.00 0.08 H new ATOM 0 HE1 PHE A 18 -0.772 2.857 0.966 1.00 0.09 H new ATOM 0 HE2 PHE A 18 -1.891 5.691 -2.072 1.00 0.09 H new ATOM 0 HZ PHE A 18 -0.133 4.500 -0.782 1.00 0.08 H new ATOM 263 N THR A 19 -8.269 4.138 1.319 1.00 0.57 N ATOM 264 CA THR A 19 -9.614 3.697 1.664 1.00 0.77 C ATOM 265 C THR A 19 -9.895 2.314 1.067 1.00 0.44 C ATOM 266 O THR A 19 -10.744 1.593 1.577 1.00 0.54 O ATOM 267 CB THR A 19 -10.633 4.739 1.172 1.00 1.14 C ATOM 268 OG1 THR A 19 -11.922 4.400 1.637 1.00 3.55 O ATOM 269 CG2 THR A 19 -10.647 4.804 -0.361 1.00 1.87 C ATOM 0 H THR A 19 -8.235 4.812 0.554 1.00 0.57 H new ATOM 0 HA THR A 19 -9.703 3.608 2.747 1.00 0.77 H new ATOM 0 HB THR A 19 -10.343 5.715 1.562 1.00 1.14 H new ATOM 0 HG1 THR A 19 -12.569 5.066 1.323 1.00 3.55 H new ATOM 0 HG21 THR A 19 -11.375 5.547 -0.687 1.00 1.87 H new ATOM 0 HG22 THR A 19 -9.657 5.082 -0.722 1.00 1.87 H new ATOM 0 HG23 THR A 19 -10.919 3.829 -0.764 1.00 1.87 H new ATOM 277 N ASN A 20 -9.182 1.950 -0.013 1.00 0.12 N ATOM 278 CA ASN A 20 -9.365 0.663 -0.674 1.00 0.24 C ATOM 279 C ASN A 20 -8.057 -0.113 -0.650 1.00 0.14 C ATOM 280 O ASN A 20 -6.979 0.478 -0.753 1.00 0.15 O ATOM 281 CB ASN A 20 -9.807 0.880 -2.127 1.00 0.62 C ATOM 282 CG ASN A 20 -11.243 1.392 -2.224 1.00 0.27 C ATOM 283 OD1 ASN A 20 -11.918 1.581 -1.218 1.00 0.53 O ATOM 284 ND2 ASN A 20 -11.706 1.616 -3.452 1.00 1.24 N ATOM 0 H ASN A 20 -8.470 2.540 -0.443 1.00 0.12 H new ATOM 0 HA ASN A 20 -10.133 0.097 -0.147 1.00 0.24 H new ATOM 0 HB2 ASN A 20 -9.136 1.593 -2.606 1.00 0.62 H new ATOM 0 HB3 ASN A 20 -9.720 -0.058 -2.675 1.00 0.62 H new ATOM 0 HD21 ASN A 20 -12.658 1.959 -3.584 1.00 1.24 H new ATOM 0 HD22 ASN A 20 -11.109 1.445 -4.261 1.00 1.24 H new ATOM 291 N GLU A 21 -8.151 -1.440 -0.528 1.00 0.11 N ATOM 292 CA GLU A 21 -6.977 -2.297 -0.529 1.00 0.11 C ATOM 293 C GLU A 21 -6.360 -2.332 -1.931 1.00 0.06 C ATOM 294 O GLU A 21 -5.183 -2.643 -2.081 1.00 0.13 O ATOM 295 CB GLU A 21 -7.360 -3.705 -0.054 1.00 0.20 C ATOM 296 CG GLU A 21 -8.309 -4.373 -1.057 1.00 0.15 C ATOM 297 CD GLU A 21 -8.831 -5.692 -0.503 1.00 0.28 C ATOM 298 OE1 GLU A 21 -8.146 -6.711 -0.725 1.00 0.40 O ATOM 299 OE2 GLU A 21 -9.907 -5.652 0.133 1.00 0.89 O ATOM 0 H GLU A 21 -9.035 -1.939 -0.427 1.00 0.11 H new ATOM 0 HA GLU A 21 -6.232 -1.898 0.159 1.00 0.11 H new ATOM 0 HB2 GLU A 21 -6.462 -4.311 0.065 1.00 0.20 H new ATOM 0 HB3 GLU A 21 -7.838 -3.647 0.924 1.00 0.20 H new ATOM 0 HG2 GLU A 21 -9.144 -3.707 -1.274 1.00 0.15 H new ATOM 0 HG3 GLU A 21 -7.788 -4.548 -1.998 1.00 0.15 H new ATOM 306 N ASP A 22 -7.160 -2.003 -2.956 1.00 0.13 N ATOM 307 CA ASP A 22 -6.685 -1.965 -4.330 1.00 0.14 C ATOM 308 C ASP A 22 -5.541 -0.961 -4.443 1.00 0.08 C ATOM 309 O ASP A 22 -4.522 -1.237 -5.074 1.00 0.04 O ATOM 310 CB ASP A 22 -7.839 -1.562 -5.243 1.00 0.24 C ATOM 311 CG ASP A 22 -7.378 -1.472 -6.691 1.00 2.51 C ATOM 312 OD1 ASP A 22 -7.327 -2.539 -7.337 1.00 2.55 O ATOM 313 OD2 ASP A 22 -7.083 -0.337 -7.122 1.00 4.45 O ATOM 0 H ASP A 22 -8.145 -1.759 -2.848 1.00 0.13 H new ATOM 0 HA ASP A 22 -6.319 -2.947 -4.629 1.00 0.14 H new ATOM 0 HB2 ASP A 22 -8.646 -2.289 -5.158 1.00 0.24 H new ATOM 0 HB3 ASP A 22 -8.242 -0.600 -4.925 1.00 0.24 H new ATOM 318 N HIS A 23 -5.713 0.205 -3.819 1.00 0.13 N ATOM 319 CA HIS A 23 -4.700 1.242 -3.834 1.00 0.16 C ATOM 320 C HIS A 23 -3.481 0.757 -3.056 1.00 0.11 C ATOM 321 O HIS A 23 -2.349 1.113 -3.378 1.00 0.15 O ATOM 322 CB HIS A 23 -5.268 2.518 -3.213 1.00 0.23 C ATOM 323 CG HIS A 23 -6.568 2.955 -3.841 1.00 0.12 C ATOM 324 ND1 HIS A 23 -7.452 3.822 -3.207 1.00 2.32 N ATOM 325 CD2 HIS A 23 -7.166 2.664 -5.044 1.00 1.99 C ATOM 326 CE1 HIS A 23 -8.497 3.991 -4.041 1.00 1.54 C ATOM 327 NE2 HIS A 23 -8.386 3.310 -5.180 1.00 1.10 N ATOM 0 H HIS A 23 -6.554 0.449 -3.295 1.00 0.13 H new ATOM 0 HA HIS A 23 -4.400 1.461 -4.859 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -5.423 2.358 -2.146 1.00 0.23 H new ATOM 0 HB3 HIS A 23 -4.536 3.320 -3.312 1.00 0.23 H new ATOM 0 HD2 HIS A 23 -6.738 2.012 -5.792 1.00 1.99 H new ATOM 0 HE1 HIS A 23 -9.344 4.619 -3.808 1.00 1.54 H new ATOM 0 HE2 HIS A 23 -9.039 3.273 -5.962 1.00 1.10 H new ATOM 335 N LEU A 24 -3.720 -0.068 -2.033 1.00 0.10 N ATOM 336 CA LEU A 24 -2.653 -0.631 -1.226 1.00 0.11 C ATOM 337 C LEU A 24 -1.875 -1.655 -2.052 1.00 0.13 C ATOM 338 O LEU A 24 -0.688 -1.849 -1.831 1.00 0.14 O ATOM 339 CB LEU A 24 -3.251 -1.292 0.018 1.00 0.12 C ATOM 340 CG LEU A 24 -2.192 -1.400 1.132 1.00 0.14 C ATOM 341 CD1 LEU A 24 -2.264 -0.164 2.022 1.00 0.19 C ATOM 342 CD2 LEU A 24 -2.465 -2.647 1.975 1.00 0.40 C ATOM 0 H LEU A 24 -4.655 -0.358 -1.748 1.00 0.10 H new ATOM 0 HA LEU A 24 -1.971 0.159 -0.912 1.00 0.11 H new ATOM 0 HB2 LEU A 24 -4.102 -0.711 0.372 1.00 0.12 H new ATOM 0 HB3 LEU A 24 -3.625 -2.284 -0.234 1.00 0.12 H new ATOM 0 HG LEU A 24 -1.201 -1.471 0.685 1.00 0.14 H new ATOM 0 HD11 LEU A 24 -1.515 -0.239 2.811 1.00 0.19 H new ATOM 0 HD12 LEU A 24 -2.073 0.727 1.424 1.00 0.19 H new ATOM 0 HD13 LEU A 24 -3.256 -0.095 2.469 1.00 0.19 H new ATOM 0 HD21 LEU A 24 -1.716 -2.724 2.763 1.00 0.40 H new ATOM 0 HD22 LEU A 24 -3.456 -2.574 2.422 1.00 0.40 H new ATOM 0 HD23 LEU A 24 -2.417 -3.532 1.341 1.00 0.40 H new ATOM 354 N ALA A 25 -2.552 -2.314 -3.005 1.00 0.18 N ATOM 355 CA ALA A 25 -1.926 -3.321 -3.848 1.00 0.22 C ATOM 356 C ALA A 25 -0.873 -2.677 -4.750 1.00 0.24 C ATOM 357 O ALA A 25 0.294 -3.054 -4.704 1.00 0.28 O ATOM 358 CB ALA A 25 -2.997 -4.029 -4.681 1.00 0.23 C ATOM 0 H ALA A 25 -3.540 -2.159 -3.205 1.00 0.18 H new ATOM 0 HA ALA A 25 -1.426 -4.058 -3.220 1.00 0.22 H new ATOM 0 HB1 ALA A 25 -2.527 -4.783 -5.312 1.00 0.23 H new ATOM 0 HB2 ALA A 25 -3.716 -4.508 -4.017 1.00 0.23 H new ATOM 0 HB3 ALA A 25 -3.511 -3.300 -5.308 1.00 0.23 H new ATOM 364 N VAL A 26 -1.282 -1.705 -5.570 1.00 0.23 N ATOM 365 CA VAL A 26 -0.359 -1.029 -6.477 1.00 0.26 C ATOM 366 C VAL A 26 0.749 -0.338 -5.678 1.00 0.27 C ATOM 367 O VAL A 26 1.896 -0.285 -6.117 1.00 0.39 O ATOM 368 CB VAL A 26 -1.120 -0.013 -7.352 1.00 0.26 C ATOM 369 CG1 VAL A 26 -2.169 -0.744 -8.196 1.00 0.28 C ATOM 370 CG2 VAL A 26 -1.816 1.046 -6.482 1.00 0.21 C ATOM 0 H VAL A 26 -2.244 -1.371 -5.622 1.00 0.23 H new ATOM 0 HA VAL A 26 0.100 -1.768 -7.134 1.00 0.26 H new ATOM 0 HB VAL A 26 -0.401 0.486 -8.002 1.00 0.26 H new ATOM 0 HG11 VAL A 26 -2.706 -0.024 -8.814 1.00 0.28 H new ATOM 0 HG12 VAL A 26 -1.676 -1.475 -8.837 1.00 0.28 H new ATOM 0 HG13 VAL A 26 -2.873 -1.254 -7.539 1.00 0.28 H new ATOM 0 HG21 VAL A 26 -2.346 1.751 -7.122 1.00 0.21 H new ATOM 0 HG22 VAL A 26 -2.526 0.559 -5.813 1.00 0.21 H new ATOM 0 HG23 VAL A 26 -1.071 1.580 -5.893 1.00 0.21 H new ATOM 380 N HIS A 27 0.396 0.194 -4.506 1.00 0.17 N ATOM 381 CA HIS A 27 1.330 0.913 -3.663 1.00 0.20 C ATOM 382 C HIS A 27 2.379 -0.032 -3.065 1.00 0.18 C ATOM 383 O HIS A 27 3.576 0.219 -3.188 1.00 0.25 O ATOM 384 CB HIS A 27 0.536 1.612 -2.565 1.00 0.24 C ATOM 385 CG HIS A 27 1.410 2.243 -1.530 1.00 0.32 C ATOM 386 ND1 HIS A 27 2.236 3.323 -1.798 1.00 0.37 N ATOM 387 CD2 HIS A 27 1.606 1.962 -0.211 1.00 0.45 C ATOM 388 CE1 HIS A 27 2.864 3.621 -0.648 1.00 0.43 C ATOM 389 NE2 HIS A 27 2.522 2.823 0.369 1.00 0.48 N ATOM 0 H HIS A 27 -0.547 0.134 -4.122 1.00 0.17 H new ATOM 0 HA HIS A 27 1.871 1.649 -4.258 1.00 0.20 H new ATOM 0 HB2 HIS A 27 -0.099 2.376 -3.013 1.00 0.24 H new ATOM 0 HB3 HIS A 27 -0.125 0.890 -2.085 1.00 0.24 H new ATOM 0 HD2 HIS A 27 1.107 1.164 0.318 1.00 0.45 H new ATOM 0 HE1 HIS A 27 3.576 4.427 -0.554 1.00 0.43 H new ATOM 0 HE2 HIS A 27 2.854 2.844 1.333 1.00 0.48 H new ATOM 397 N LYS A 28 1.938 -1.109 -2.408 1.00 0.20 N ATOM 398 CA LYS A 28 2.855 -2.046 -1.771 1.00 0.31 C ATOM 399 C LYS A 28 3.689 -2.773 -2.823 1.00 0.27 C ATOM 400 O LYS A 28 4.813 -3.170 -2.544 1.00 0.28 O ATOM 401 CB LYS A 28 2.080 -3.028 -0.880 1.00 0.48 C ATOM 402 CG LYS A 28 1.459 -4.153 -1.709 1.00 1.87 C ATOM 403 CD LYS A 28 0.471 -4.936 -0.844 1.00 3.74 C ATOM 404 CE LYS A 28 0.035 -6.207 -1.579 1.00 5.45 C ATOM 405 NZ LYS A 28 -1.028 -6.911 -0.841 1.00 6.50 N ATOM 0 H LYS A 28 0.952 -1.349 -2.306 1.00 0.20 H new ATOM 0 HA LYS A 28 3.543 -1.492 -1.132 1.00 0.31 H new ATOM 0 HB2 LYS A 28 2.750 -3.451 -0.132 1.00 0.48 H new ATOM 0 HB3 LYS A 28 1.297 -2.494 -0.341 1.00 0.48 H new ATOM 0 HG2 LYS A 28 0.949 -3.739 -2.579 1.00 1.87 H new ATOM 0 HG3 LYS A 28 2.238 -4.817 -2.082 1.00 1.87 H new ATOM 0 HD2 LYS A 28 0.933 -5.196 0.108 1.00 3.74 H new ATOM 0 HD3 LYS A 28 -0.398 -4.318 -0.619 1.00 3.74 H new ATOM 0 HE2 LYS A 28 -0.321 -5.949 -2.577 1.00 5.45 H new ATOM 0 HE3 LYS A 28 0.892 -6.868 -1.707 1.00 5.45 H new ATOM 0 HZ1 LYS A 28 -1.303 -7.768 -1.362 1.00 6.50 H new ATOM 0 HZ2 LYS A 28 -0.679 -7.177 0.102 1.00 6.50 H new ATOM 0 HZ3 LYS A 28 -1.853 -6.286 -0.741 1.00 6.50 H new ATOM 419 N HIS A 29 3.147 -2.942 -4.034 1.00 0.26 N ATOM 420 CA HIS A 29 3.877 -3.588 -5.115 1.00 0.26 C ATOM 421 C HIS A 29 5.105 -2.745 -5.476 1.00 0.24 C ATOM 422 O HIS A 29 6.184 -3.290 -5.701 1.00 0.33 O ATOM 423 CB HIS A 29 2.957 -3.769 -6.327 1.00 0.23 C ATOM 424 CG HIS A 29 3.563 -4.637 -7.407 1.00 0.32 C ATOM 425 ND1 HIS A 29 4.882 -5.079 -7.376 1.00 0.38 N ATOM 426 CD2 HIS A 29 3.044 -5.162 -8.563 1.00 0.47 C ATOM 427 CE1 HIS A 29 5.071 -5.822 -8.483 1.00 0.48 C ATOM 428 NE2 HIS A 29 3.984 -5.914 -9.254 1.00 0.57 N ATOM 0 H HIS A 29 2.206 -2.639 -4.284 1.00 0.26 H new ATOM 0 HA HIS A 29 4.215 -4.574 -4.796 1.00 0.26 H new ATOM 0 HB2 HIS A 29 2.016 -4.211 -5.999 1.00 0.23 H new ATOM 0 HB3 HIS A 29 2.720 -2.791 -6.745 1.00 0.23 H new ATOM 0 HD1 HIS A 29 5.573 -4.879 -6.653 1.00 0.38 H new ATOM 0 HD2 HIS A 29 2.028 -5.009 -8.895 1.00 0.47 H new ATOM 0 HE1 HIS A 29 6.010 -6.297 -8.724 1.00 0.48 H new ATOM 436 N LYS A 30 4.938 -1.413 -5.525 1.00 0.15 N ATOM 437 CA LYS A 30 6.037 -0.507 -5.843 1.00 0.14 C ATOM 438 C LYS A 30 7.156 -0.668 -4.812 1.00 0.17 C ATOM 439 O LYS A 30 8.331 -0.575 -5.156 1.00 0.27 O ATOM 440 CB LYS A 30 5.528 0.939 -5.868 1.00 0.20 C ATOM 441 CG LYS A 30 4.618 1.157 -7.085 1.00 1.96 C ATOM 442 CD LYS A 30 5.464 1.530 -8.306 1.00 2.66 C ATOM 443 CE LYS A 30 4.561 1.665 -9.533 1.00 4.14 C ATOM 444 NZ LYS A 30 5.344 2.050 -10.720 1.00 3.18 N ATOM 0 H LYS A 30 4.049 -0.946 -5.347 1.00 0.15 H new ATOM 0 HA LYS A 30 6.435 -0.751 -6.828 1.00 0.14 H new ATOM 0 HB2 LYS A 30 4.980 1.156 -4.951 1.00 0.20 H new ATOM 0 HB3 LYS A 30 6.371 1.629 -5.906 1.00 0.20 H new ATOM 0 HG2 LYS A 30 4.047 0.252 -7.290 1.00 1.96 H new ATOM 0 HG3 LYS A 30 3.898 1.948 -6.875 1.00 1.96 H new ATOM 0 HD2 LYS A 30 5.990 2.467 -8.124 1.00 2.66 H new ATOM 0 HD3 LYS A 30 6.223 0.767 -8.482 1.00 2.66 H new ATOM 0 HE2 LYS A 30 4.050 0.720 -9.720 1.00 4.14 H new ATOM 0 HE3 LYS A 30 3.790 2.412 -9.342 1.00 4.14 H new ATOM 0 HZ1 LYS A 30 4.711 2.136 -11.541 1.00 3.18 H new ATOM 0 HZ2 LYS A 30 5.812 2.963 -10.546 1.00 3.18 H new ATOM 0 HZ3 LYS A 30 6.063 1.324 -10.912 1.00 3.18 H new ATOM 458 N HIS A 31 6.789 -0.917 -3.549 1.00 0.09 N ATOM 459 CA HIS A 31 7.765 -1.127 -2.491 1.00 0.14 C ATOM 460 C HIS A 31 8.420 -2.492 -2.676 1.00 0.27 C ATOM 461 O HIS A 31 9.644 -2.600 -2.682 1.00 0.27 O ATOM 462 CB HIS A 31 7.074 -1.046 -1.128 1.00 0.35 C ATOM 463 CG HIS A 31 6.619 0.348 -0.784 1.00 0.45 C ATOM 464 ND1 HIS A 31 7.472 1.443 -0.832 1.00 0.56 N ATOM 465 CD2 HIS A 31 5.410 0.859 -0.371 1.00 0.55 C ATOM 466 CE1 HIS A 31 6.750 2.517 -0.457 1.00 0.74 C ATOM 467 NE2 HIS A 31 5.484 2.228 -0.160 1.00 0.72 N ATOM 0 H HIS A 31 5.818 -0.977 -3.242 1.00 0.09 H new ATOM 0 HA HIS A 31 8.533 -0.354 -2.538 1.00 0.14 H new ATOM 0 HB2 HIS A 31 6.214 -1.715 -1.122 1.00 0.35 H new ATOM 0 HB3 HIS A 31 7.759 -1.400 -0.357 1.00 0.35 H new ATOM 0 HD1 HIS A 31 8.456 1.436 -1.100 1.00 0.56 H new ATOM 0 HD2 HIS A 31 4.517 0.269 -0.229 1.00 0.55 H new ATOM 0 HE1 HIS A 31 7.158 3.515 -0.402 1.00 0.74 H new ATOM 475 N GLU A 32 7.594 -3.535 -2.829 1.00 0.45 N ATOM 476 CA GLU A 32 8.073 -4.896 -3.009 1.00 0.70 C ATOM 477 C GLU A 32 8.442 -5.125 -4.480 1.00 1.09 C ATOM 478 O GLU A 32 8.018 -6.108 -5.092 1.00 2.65 O ATOM 479 CB GLU A 32 6.977 -5.871 -2.546 1.00 1.53 C ATOM 480 CG GLU A 32 7.578 -7.255 -2.261 1.00 0.93 C ATOM 481 CD GLU A 32 8.488 -7.218 -1.039 1.00 2.51 C ATOM 482 OE1 GLU A 32 7.946 -6.998 0.065 1.00 3.29 O ATOM 483 OE2 GLU A 32 9.708 -7.412 -1.233 1.00 3.47 O ATOM 0 H GLU A 32 6.577 -3.451 -2.830 1.00 0.45 H new ATOM 0 HA GLU A 32 8.969 -5.067 -2.412 1.00 0.70 H new ATOM 0 HB2 GLU A 32 6.494 -5.485 -1.648 1.00 1.53 H new ATOM 0 HB3 GLU A 32 6.206 -5.953 -3.313 1.00 1.53 H new ATOM 0 HG2 GLU A 32 6.777 -7.976 -2.100 1.00 0.93 H new ATOM 0 HG3 GLU A 32 8.143 -7.595 -3.129 1.00 0.93 H new ATOM 490 N MET A 33 9.239 -4.213 -5.044 1.00 0.91 N ATOM 491 CA MET A 33 9.686 -4.325 -6.422 1.00 0.99 C ATOM 492 C MET A 33 10.881 -5.278 -6.476 1.00 2.93 C ATOM 493 O MET A 33 12.015 -4.855 -6.698 1.00 3.83 O ATOM 494 CB MET A 33 10.044 -2.931 -6.953 1.00 1.66 C ATOM 495 CG MET A 33 10.288 -2.991 -8.464 1.00 2.55 C ATOM 496 SD MET A 33 10.656 -1.383 -9.219 1.00 4.55 S ATOM 497 CE MET A 33 9.026 -0.608 -9.077 1.00 3.55 C ATOM 0 H MET A 33 9.586 -3.386 -4.558 1.00 0.91 H new ATOM 0 HA MET A 33 8.896 -4.730 -7.055 1.00 0.99 H new ATOM 0 HB2 MET A 33 9.237 -2.232 -6.734 1.00 1.66 H new ATOM 0 HB3 MET A 33 10.935 -2.558 -6.447 1.00 1.66 H new ATOM 0 HG2 MET A 33 11.117 -3.671 -8.661 1.00 2.55 H new ATOM 0 HG3 MET A 33 9.407 -3.414 -8.947 1.00 2.55 H new ATOM 0 HE1 MET A 33 8.990 0.282 -9.705 1.00 3.55 H new ATOM 0 HE2 MET A 33 8.259 -1.312 -9.401 1.00 3.55 H new ATOM 0 HE3 MET A 33 8.846 -0.327 -8.039 1.00 3.55 H new