USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 21 ASN : amide:sc= 1.46 K(o=1.6,f=-9.1!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.141 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.37 K(o=2.5,f=-10!) USER MOD Set 2.2: A 16 THR OG1 : rot 78:sc= 1.13 USER MOD Single : A 8 LYS NZ :NH3+ 136:sc= 2.2 (180deg=-1.22!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -22:sc= 1.3 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.342 K(o=-0.34,f=-2.3) USER MOD Single : A 25 ASN : amide:sc= 0.328 X(o=0.33,f=-0.081) USER MOD Single : A 27 SER OG : rot 50:sc= 0.247 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.218 -8.445 -4.281 1.00 0.00 N ATOM 73 CA GLY A 5 -5.887 -8.817 -4.768 1.00 0.00 C ATOM 74 C GLY A 5 -4.860 -7.720 -4.481 1.00 0.00 C ATOM 75 O GLY A 5 -3.699 -8.055 -4.251 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.571 -9.746 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.930 -9.005 -5.841 1.00 0.00 H new ATOM 79 N TRP A 6 -5.246 -6.431 -4.452 1.00 0.00 N ATOM 80 CA TRP A 6 -4.340 -5.398 -3.948 1.00 0.00 C ATOM 81 C TRP A 6 -4.171 -5.556 -2.426 1.00 0.00 C ATOM 82 O TRP A 6 -5.149 -5.483 -1.686 1.00 0.00 O ATOM 83 CB TRP A 6 -4.891 -4.029 -4.318 1.00 0.00 C ATOM 84 CG TRP A 6 -4.758 -3.672 -5.761 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.726 -3.712 -6.699 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.604 -3.074 -6.401 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.245 -3.178 -7.880 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.936 -2.761 -7.749 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.314 -2.747 -5.951 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.021 -2.157 -8.623 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.389 -2.148 -6.815 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.733 -1.852 -8.145 1.00 0.00 C ATOM 0 H TRP A 6 -6.156 -6.092 -4.764 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.354 -5.501 -4.402 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.945 -3.991 -4.044 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.379 -3.273 -3.722 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.723 -4.101 -6.551 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.789 -3.102 -8.740 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.033 -2.959 -4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.299 -1.931 -9.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.399 -1.911 -6.455 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.009 -1.391 -8.800 1.00 0.00 H new ATOM 103 N GLU A 7 -2.929 -5.738 -1.956 1.00 0.00 N ATOM 104 CA GLU A 7 -2.599 -6.061 -0.560 1.00 0.00 C ATOM 105 C GLU A 7 -1.344 -5.288 -0.092 1.00 0.00 C ATOM 106 O GLU A 7 -0.438 -5.018 -0.882 1.00 0.00 O ATOM 107 CB GLU A 7 -2.408 -7.590 -0.480 1.00 0.00 C ATOM 108 CG GLU A 7 -2.640 -8.225 0.899 1.00 0.00 C ATOM 109 CD GLU A 7 -1.545 -7.900 1.915 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.397 -8.376 1.731 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.835 -7.146 2.871 1.00 0.00 O ATOM 0 H GLU A 7 -2.104 -5.663 -2.552 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.401 -5.755 0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.086 -8.059 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.394 -7.827 -0.801 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.599 -7.885 1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.708 -9.307 0.785 1.00 0.00 H new ATOM 118 N LYS A 8 -1.294 -4.927 1.198 1.00 0.00 N ATOM 119 CA LYS A 8 -0.242 -4.146 1.870 1.00 0.00 C ATOM 120 C LYS A 8 1.154 -4.765 1.731 1.00 0.00 C ATOM 121 O LYS A 8 1.347 -5.949 2.013 1.00 0.00 O ATOM 122 CB LYS A 8 -0.672 -3.959 3.344 1.00 0.00 C ATOM 123 CG LYS A 8 0.402 -3.546 4.366 1.00 0.00 C ATOM 124 CD LYS A 8 1.323 -4.650 4.932 1.00 0.00 C ATOM 125 CE LYS A 8 0.650 -5.949 5.424 1.00 0.00 C ATOM 126 NZ LYS A 8 0.343 -6.912 4.333 1.00 0.00 N ATOM 0 H LYS A 8 -2.037 -5.190 1.845 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.144 -3.175 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.462 -3.208 3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.113 -4.896 3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.034 -2.790 3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.102 -3.067 5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.045 -4.916 4.160 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.886 -4.226 5.763 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.302 -6.433 6.151 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.274 -5.695 5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.612 -7.871 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.676 -6.887 4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.878 -6.652 3.480 1.00 0.00 H new ATOM 140 N ARG A 9 2.160 -3.939 1.411 1.00 0.00 N ATOM 141 CA ARG A 9 3.592 -4.286 1.394 1.00 0.00 C ATOM 142 C ARG A 9 4.438 -3.106 1.894 1.00 0.00 C ATOM 143 O ARG A 9 3.916 -2.016 2.124 1.00 0.00 O ATOM 144 CB ARG A 9 4.016 -4.720 -0.027 1.00 0.00 C ATOM 145 CG ARG A 9 3.267 -5.934 -0.602 1.00 0.00 C ATOM 146 CD ARG A 9 3.434 -7.237 0.195 1.00 0.00 C ATOM 147 NE ARG A 9 2.187 -8.024 0.214 1.00 0.00 N ATOM 148 CZ ARG A 9 1.860 -9.080 -0.514 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.623 -9.538 -1.480 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.738 -9.699 -0.259 1.00 0.00 N ATOM 0 H ARG A 9 1.993 -2.969 1.145 1.00 0.00 H new ATOM 0 HA ARG A 9 3.762 -5.124 2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.876 -3.876 -0.702 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.082 -4.946 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.205 -5.694 -0.658 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.610 -6.104 -1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.234 -7.833 -0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.734 -7.004 1.217 1.00 0.00 H new ATOM 0 HE ARG A 9 1.480 -7.712 0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.507 -9.076 -1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.332 -10.355 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.131 -9.367 0.490 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.469 -10.515 -0.809 1.00 0.00 H new ATOM 164 N MET A 10 5.744 -3.329 2.072 1.00 0.00 N ATOM 165 CA MET A 10 6.688 -2.339 2.596 1.00 0.00 C ATOM 166 C MET A 10 7.973 -2.326 1.761 1.00 0.00 C ATOM 167 O MET A 10 8.552 -3.373 1.474 1.00 0.00 O ATOM 168 CB MET A 10 6.973 -2.641 4.075 1.00 0.00 C ATOM 169 CG MET A 10 7.863 -1.568 4.710 1.00 0.00 C ATOM 170 SD MET A 10 8.349 -1.910 6.422 1.00 0.00 S ATOM 171 CE MET A 10 6.860 -1.363 7.296 1.00 0.00 C ATOM 0 H MET A 10 6.183 -4.223 1.851 1.00 0.00 H new ATOM 0 HA MET A 10 6.250 -1.343 2.527 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.032 -2.704 4.622 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.457 -3.614 4.161 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.763 -1.457 4.106 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.338 -0.613 4.679 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.994 -1.506 8.368 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.685 -0.307 7.090 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.004 -1.946 6.956 1.00 0.00 H new ATOM 181 N PHE A 11 8.409 -1.130 1.359 1.00 0.00 N ATOM 182 CA PHE A 11 9.596 -0.910 0.542 1.00 0.00 C ATOM 183 C PHE A 11 10.877 -1.172 1.353 1.00 0.00 C ATOM 184 O PHE A 11 11.420 -0.289 2.028 1.00 0.00 O ATOM 185 CB PHE A 11 9.537 0.492 -0.081 1.00 0.00 C ATOM 186 CG PHE A 11 10.390 0.658 -1.327 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.796 0.649 -1.244 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.772 0.814 -2.582 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.576 0.796 -2.404 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.552 0.965 -3.743 1.00 0.00 C ATOM 191 CZ PHE A 11 11.954 0.956 -3.655 1.00 0.00 C ATOM 0 H PHE A 11 7.928 -0.264 1.603 1.00 0.00 H new ATOM 0 HA PHE A 11 9.620 -1.624 -0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.501 0.723 -0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.856 1.222 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.277 0.529 -0.285 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.694 0.818 -2.654 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.654 0.786 -2.334 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.072 1.088 -4.703 1.00 0.00 H new ATOM 0 HZ PHE A 11 12.553 1.072 -4.546 1.00 0.00 H new ATOM 201 N ARG A 12 11.355 -2.419 1.274 1.00 0.00 N ATOM 202 CA ARG A 12 12.636 -2.879 1.822 1.00 0.00 C ATOM 203 C ARG A 12 13.764 -1.890 1.481 1.00 0.00 C ATOM 204 O ARG A 12 13.904 -1.481 0.333 1.00 0.00 O ATOM 205 CB ARG A 12 12.898 -4.299 1.286 1.00 0.00 C ATOM 206 CG ARG A 12 14.162 -4.974 1.857 1.00 0.00 C ATOM 207 CD ARG A 12 15.191 -5.334 0.776 1.00 0.00 C ATOM 208 NE ARG A 12 15.742 -4.133 0.121 1.00 0.00 N ATOM 209 CZ ARG A 12 15.662 -3.759 -1.149 1.00 0.00 C ATOM 210 NH1 ARG A 12 15.048 -4.469 -2.068 1.00 0.00 N ATOM 211 NH2 ARG A 12 16.222 -2.631 -1.502 1.00 0.00 N ATOM 0 H ARG A 12 10.839 -3.165 0.808 1.00 0.00 H new ATOM 0 HA ARG A 12 12.601 -2.919 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.034 -4.924 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.984 -4.254 0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.626 -4.308 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.874 -5.879 2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.002 -5.908 1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.723 -5.974 0.028 1.00 0.00 H new ATOM 0 HE ARG A 12 16.258 -3.500 0.732 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.604 -5.353 -1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.015 -4.137 -3.032 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.706 -2.062 -0.807 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.175 -2.320 -2.472 1.00 0.00 H new ATOM 225 N SER A 13 14.538 -1.515 2.508 1.00 0.00 N ATOM 226 CA SER A 13 15.632 -0.523 2.543 1.00 0.00 C ATOM 227 C SER A 13 15.195 0.912 2.888 1.00 0.00 C ATOM 228 O SER A 13 16.079 1.736 3.111 1.00 0.00 O ATOM 229 CB SER A 13 16.515 -0.507 1.281 1.00 0.00 C ATOM 230 OG SER A 13 17.104 -1.776 1.046 1.00 0.00 O ATOM 0 H SER A 13 14.404 -1.937 3.427 1.00 0.00 H new ATOM 0 HA SER A 13 16.237 -0.887 3.373 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.915 -0.217 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.297 0.244 1.392 1.00 0.00 H new ATOM 0 HG SER A 13 17.126 -2.286 1.882 1.00 0.00 H new ATOM 236 N ASN A 14 13.892 1.231 2.976 1.00 0.00 N ATOM 237 CA ASN A 14 13.454 2.532 3.521 1.00 0.00 C ATOM 238 C ASN A 14 12.189 2.479 4.400 1.00 0.00 C ATOM 239 O ASN A 14 12.027 3.339 5.262 1.00 0.00 O ATOM 240 CB ASN A 14 13.356 3.584 2.400 1.00 0.00 C ATOM 241 CG ASN A 14 12.238 3.342 1.398 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.084 3.144 1.754 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.539 3.383 0.116 1.00 0.00 N ATOM 0 H ASN A 14 13.132 0.617 2.682 1.00 0.00 H new ATOM 0 HA ASN A 14 14.233 2.840 4.219 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.214 4.565 2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.305 3.614 1.865 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.809 3.249 -0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.502 3.548 -0.177 1.00 0.00 H new ATOM 250 N GLY A 15 11.322 1.472 4.232 1.00 0.00 N ATOM 251 CA GLY A 15 10.168 1.236 5.106 1.00 0.00 C ATOM 252 C GLY A 15 8.858 1.873 4.629 1.00 0.00 C ATOM 253 O GLY A 15 7.858 1.795 5.340 1.00 0.00 O ATOM 0 H GLY A 15 11.404 0.791 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.018 0.161 5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.400 1.617 6.101 1.00 0.00 H new ATOM 257 N THR A 16 8.841 2.486 3.439 1.00 0.00 N ATOM 258 CA THR A 16 7.636 3.065 2.828 1.00 0.00 C ATOM 259 C THR A 16 6.574 1.984 2.629 1.00 0.00 C ATOM 260 O THR A 16 6.775 1.072 1.830 1.00 0.00 O ATOM 261 CB THR A 16 7.948 3.723 1.469 1.00 0.00 C ATOM 262 OG1 THR A 16 9.009 4.640 1.596 1.00 0.00 O ATOM 263 CG2 THR A 16 6.743 4.483 0.910 1.00 0.00 C ATOM 0 H THR A 16 9.676 2.596 2.864 1.00 0.00 H new ATOM 0 HA THR A 16 7.263 3.833 3.506 1.00 0.00 H new ATOM 0 HB THR A 16 8.213 2.914 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.859 4.154 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.008 4.931 -0.048 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.910 3.793 0.771 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.451 5.267 1.609 1.00 0.00 H new ATOM 271 N VAL A 17 5.438 2.080 3.327 1.00 0.00 N ATOM 272 CA VAL A 17 4.322 1.146 3.116 1.00 0.00 C ATOM 273 C VAL A 17 3.535 1.559 1.873 1.00 0.00 C ATOM 274 O VAL A 17 3.361 2.740 1.576 1.00 0.00 O ATOM 275 CB VAL A 17 3.418 1.051 4.360 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.070 0.350 4.123 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.156 0.249 5.438 1.00 0.00 C ATOM 0 H VAL A 17 5.265 2.789 4.039 1.00 0.00 H new ATOM 0 HA VAL A 17 4.728 0.147 2.953 1.00 0.00 H new ATOM 0 HB VAL A 17 3.203 2.080 4.650 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.502 0.330 5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.506 0.893 3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.245 -0.671 3.783 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.530 0.172 6.327 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.376 -0.750 5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.088 0.754 5.693 1.00 0.00 H new ATOM 287 N TYR A 18 3.086 0.545 1.137 1.00 0.00 N ATOM 288 CA TYR A 18 2.405 0.659 -0.152 1.00 0.00 C ATOM 289 C TYR A 18 1.491 -0.561 -0.366 1.00 0.00 C ATOM 290 O TYR A 18 1.378 -1.406 0.526 1.00 0.00 O ATOM 291 CB TYR A 18 3.468 0.831 -1.255 1.00 0.00 C ATOM 292 CG TYR A 18 4.236 -0.411 -1.653 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.346 -0.834 -0.900 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.860 -1.117 -2.808 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.052 -1.992 -1.281 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.543 -2.288 -3.180 1.00 0.00 C ATOM 297 CZ TYR A 18 5.644 -2.729 -2.413 1.00 0.00 C ATOM 298 OH TYR A 18 6.306 -3.867 -2.756 1.00 0.00 O ATOM 0 H TYR A 18 3.192 -0.424 1.437 1.00 0.00 H new ATOM 0 HA TYR A 18 1.757 1.535 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.977 1.227 -2.143 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.184 1.583 -0.924 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.656 -0.272 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.041 -0.758 -3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.907 -2.316 -0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.227 -2.848 -4.048 1.00 0.00 H new ATOM 0 HH TYR A 18 5.898 -4.254 -3.559 1.00 0.00 H new ATOM 308 N TYR A 19 0.840 -0.675 -1.529 1.00 0.00 N ATOM 309 CA TYR A 19 0.030 -1.839 -1.883 1.00 0.00 C ATOM 310 C TYR A 19 0.479 -2.470 -3.207 1.00 0.00 C ATOM 311 O TYR A 19 0.952 -1.820 -4.141 1.00 0.00 O ATOM 312 CB TYR A 19 -1.461 -1.469 -1.905 1.00 0.00 C ATOM 313 CG TYR A 19 -2.224 -1.779 -0.626 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.919 -1.141 0.592 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.280 -2.705 -0.663 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.628 -1.479 1.761 1.00 0.00 C ATOM 317 CE2 TYR A 19 -4.006 -3.033 0.493 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.663 -2.441 1.724 1.00 0.00 C ATOM 319 OH TYR A 19 -4.371 -2.737 2.849 1.00 0.00 O ATOM 0 H TYR A 19 0.862 0.043 -2.253 1.00 0.00 H new ATOM 0 HA TYR A 19 0.180 -2.597 -1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.551 -0.403 -2.114 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.938 -1.997 -2.731 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.141 -0.393 0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.539 -3.174 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.378 -0.998 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.824 -3.736 0.439 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.044 -3.419 2.642 1.00 0.00 H new ATOM 329 N PHE A 20 0.290 -3.782 -3.272 1.00 0.00 N ATOM 330 CA PHE A 20 0.753 -4.672 -4.328 1.00 0.00 C ATOM 331 C PHE A 20 -0.383 -5.601 -4.729 1.00 0.00 C ATOM 332 O PHE A 20 -0.966 -6.278 -3.881 1.00 0.00 O ATOM 333 CB PHE A 20 1.938 -5.483 -3.798 1.00 0.00 C ATOM 334 CG PHE A 20 2.475 -6.543 -4.742 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.308 -6.174 -5.813 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.160 -7.903 -4.535 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.846 -7.160 -6.661 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.712 -8.888 -5.375 1.00 0.00 C ATOM 339 CZ PHE A 20 3.554 -8.516 -6.437 1.00 0.00 C ATOM 0 H PHE A 20 -0.221 -4.283 -2.545 1.00 0.00 H new ATOM 0 HA PHE A 20 1.067 -4.100 -5.201 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.747 -4.795 -3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.639 -5.967 -2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.535 -5.132 -5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.496 -8.188 -3.732 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.484 -6.874 -7.484 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.488 -9.931 -5.203 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.977 -9.273 -7.081 1.00 0.00 H new ATOM 349 N ASN A 21 -0.708 -5.635 -6.018 1.00 0.00 N ATOM 350 CA ASN A 21 -1.672 -6.578 -6.544 1.00 0.00 C ATOM 351 C ASN A 21 -1.049 -7.975 -6.603 1.00 0.00 C ATOM 352 O ASN A 21 -0.328 -8.305 -7.543 1.00 0.00 O ATOM 353 CB ASN A 21 -2.198 -6.100 -7.896 1.00 0.00 C ATOM 354 CG ASN A 21 -3.439 -6.901 -8.242 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.384 -8.112 -8.392 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.597 -6.278 -8.287 1.00 0.00 N ATOM 0 H ASN A 21 -0.309 -5.010 -6.719 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.535 -6.639 -5.881 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.433 -5.036 -7.856 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.437 -6.230 -8.666 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.455 -6.806 -8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.637 -5.267 -8.161 1.00 0.00 H new ATOM 363 N HIS A 22 -1.344 -8.810 -5.607 1.00 0.00 N ATOM 364 CA HIS A 22 -0.785 -10.157 -5.499 1.00 0.00 C ATOM 365 C HIS A 22 -1.343 -11.145 -6.545 1.00 0.00 C ATOM 366 O HIS A 22 -0.986 -12.324 -6.518 1.00 0.00 O ATOM 367 CB HIS A 22 -0.947 -10.655 -4.050 1.00 0.00 C ATOM 368 CG HIS A 22 -2.279 -11.300 -3.738 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.717 -12.506 -4.239 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.251 -10.824 -2.901 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.934 -12.747 -3.722 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.299 -11.749 -2.902 1.00 0.00 N ATOM 0 H HIS A 22 -1.981 -8.569 -4.848 1.00 0.00 H new ATOM 0 HA HIS A 22 0.278 -10.104 -5.735 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.155 -11.373 -3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.802 -9.812 -3.374 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.209 -13.108 -4.886 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.215 -9.901 -2.341 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.533 -13.620 -3.936 1.00 0.00 H new ATOM 380 N ILE A 23 -2.245 -10.691 -7.426 1.00 0.00 N ATOM 381 CA ILE A 23 -2.860 -11.478 -8.499 1.00 0.00 C ATOM 382 C ILE A 23 -2.256 -11.097 -9.866 1.00 0.00 C ATOM 383 O ILE A 23 -2.095 -11.972 -10.714 1.00 0.00 O ATOM 384 CB ILE A 23 -4.406 -11.331 -8.434 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.934 -11.702 -7.024 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.087 -12.200 -9.501 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.459 -11.627 -6.853 1.00 0.00 C ATOM 0 H ILE A 23 -2.578 -9.727 -7.408 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.639 -12.537 -8.363 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.650 -10.288 -8.634 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.608 -12.715 -6.787 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.470 -11.038 -6.294 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.168 -12.078 -9.434 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.748 -11.893 -10.491 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.829 -13.246 -9.337 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.725 -11.905 -5.833 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.798 -10.610 -7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.938 -12.313 -7.552 1.00 0.00 H new ATOM 399 N THR A 24 -1.868 -9.827 -10.075 1.00 0.00 N ATOM 400 CA THR A 24 -1.283 -9.346 -11.346 1.00 0.00 C ATOM 401 C THR A 24 0.202 -8.977 -11.276 1.00 0.00 C ATOM 402 O THR A 24 0.869 -8.998 -12.308 1.00 0.00 O ATOM 403 CB THR A 24 -2.028 -8.121 -11.892 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.817 -6.992 -11.073 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.535 -8.338 -12.042 1.00 0.00 C ATOM 0 H THR A 24 -1.950 -9.099 -9.365 1.00 0.00 H new ATOM 0 HA THR A 24 -1.390 -10.206 -12.007 1.00 0.00 H new ATOM 0 HB THR A 24 -1.613 -7.955 -12.886 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.301 -6.224 -11.443 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.996 -7.431 -12.433 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.717 -9.163 -12.731 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.967 -8.575 -11.070 1.00 0.00 H new ATOM 413 N ASN A 25 0.712 -8.661 -10.079 1.00 0.00 N ATOM 414 CA ASN A 25 2.038 -8.120 -9.735 1.00 0.00 C ATOM 415 C ASN A 25 2.138 -6.584 -9.865 1.00 0.00 C ATOM 416 O ASN A 25 3.232 -6.035 -9.721 1.00 0.00 O ATOM 417 CB ASN A 25 3.202 -8.844 -10.444 1.00 0.00 C ATOM 418 CG ASN A 25 3.160 -10.356 -10.297 1.00 0.00 C ATOM 419 OD1 ASN A 25 3.665 -10.921 -9.340 1.00 0.00 O ATOM 420 ND2 ASN A 25 2.555 -11.039 -11.247 1.00 0.00 N ATOM 0 H ASN A 25 0.149 -8.791 -9.238 1.00 0.00 H new ATOM 0 HA ASN A 25 2.149 -8.336 -8.672 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.185 -8.590 -11.504 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.146 -8.475 -10.043 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.503 -12.056 -11.190 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.138 -10.551 -12.040 1.00 0.00 H new ATOM 427 N ALA A 26 1.029 -5.874 -10.127 1.00 0.00 N ATOM 428 CA ALA A 26 1.025 -4.406 -10.113 1.00 0.00 C ATOM 429 C ALA A 26 1.353 -3.831 -8.716 1.00 0.00 C ATOM 430 O ALA A 26 1.188 -4.501 -7.698 1.00 0.00 O ATOM 431 CB ALA A 26 -0.329 -3.911 -10.636 1.00 0.00 C ATOM 0 H ALA A 26 0.126 -6.293 -10.350 1.00 0.00 H new ATOM 0 HA ALA A 26 1.817 -4.044 -10.769 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.345 -2.821 -10.631 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.480 -4.271 -11.654 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.126 -4.289 -9.996 1.00 0.00 H new ATOM 437 N SER A 27 1.797 -2.569 -8.657 1.00 0.00 N ATOM 438 CA SER A 27 2.301 -1.916 -7.441 1.00 0.00 C ATOM 439 C SER A 27 1.905 -0.437 -7.414 1.00 0.00 C ATOM 440 O SER A 27 2.022 0.237 -8.439 1.00 0.00 O ATOM 441 CB SER A 27 3.826 -2.047 -7.424 1.00 0.00 C ATOM 442 OG SER A 27 4.349 -1.462 -6.255 1.00 0.00 O ATOM 0 H SER A 27 1.816 -1.958 -9.474 1.00 0.00 H new ATOM 0 HA SER A 27 1.867 -2.395 -6.563 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.109 -3.099 -7.472 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.250 -1.563 -8.303 1.00 0.00 H new ATOM 0 HG SER A 27 3.860 -1.797 -5.475 1.00 0.00 H new ATOM 448 N GLN A 28 1.419 0.065 -6.269 1.00 0.00 N ATOM 449 CA GLN A 28 0.971 1.454 -6.118 1.00 0.00 C ATOM 450 C GLN A 28 1.021 1.902 -4.645 1.00 0.00 C ATOM 451 O GLN A 28 0.944 1.079 -3.734 1.00 0.00 O ATOM 452 CB GLN A 28 -0.461 1.563 -6.686 1.00 0.00 C ATOM 453 CG GLN A 28 -0.822 2.981 -7.158 1.00 0.00 C ATOM 454 CD GLN A 28 -2.184 3.049 -7.854 1.00 0.00 C ATOM 455 OE1 GLN A 28 -2.766 2.062 -8.270 1.00 0.00 O ATOM 456 NE2 GLN A 28 -2.747 4.232 -8.010 1.00 0.00 N ATOM 0 H GLN A 28 1.326 -0.487 -5.416 1.00 0.00 H new ATOM 0 HA GLN A 28 1.639 2.117 -6.668 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.566 0.872 -7.522 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.172 1.250 -5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.824 3.654 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.052 3.338 -7.842 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.276 5.070 -7.669 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.653 4.309 -8.472 1.00 0.00 H new ATOM 465 N PHE A 29 1.114 3.214 -4.393 1.00 0.00 N ATOM 466 CA PHE A 29 1.033 3.769 -3.033 1.00 0.00 C ATOM 467 C PHE A 29 -0.411 3.950 -2.530 1.00 0.00 C ATOM 468 O PHE A 29 -0.630 4.024 -1.324 1.00 0.00 O ATOM 469 CB PHE A 29 1.831 5.077 -2.960 1.00 0.00 C ATOM 470 CG PHE A 29 3.296 4.932 -3.343 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.138 4.066 -2.616 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.820 5.652 -4.435 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.489 3.920 -2.976 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.173 5.506 -4.795 1.00 0.00 C ATOM 475 CZ PHE A 29 6.007 4.641 -4.066 1.00 0.00 C ATOM 0 H PHE A 29 1.247 3.918 -5.120 1.00 0.00 H new ATOM 0 HA PHE A 29 1.479 3.040 -2.356 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.366 5.811 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.769 5.472 -1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.743 3.512 -1.778 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.182 6.318 -4.997 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.129 3.254 -2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.571 6.060 -5.633 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.045 4.530 -4.343 1.00 0.00 H new ATOM 485 N GLU A 30 -1.398 3.999 -3.437 1.00 0.00 N ATOM 486 CA GLU A 30 -2.824 3.951 -3.095 1.00 0.00 C ATOM 487 C GLU A 30 -3.157 2.570 -2.510 1.00 0.00 C ATOM 488 O GLU A 30 -2.801 1.549 -3.093 1.00 0.00 O ATOM 489 CB GLU A 30 -3.658 4.278 -4.352 1.00 0.00 C ATOM 490 CG GLU A 30 -5.058 3.649 -4.483 1.00 0.00 C ATOM 491 CD GLU A 30 -6.058 3.940 -3.356 1.00 0.00 C ATOM 492 OE1 GLU A 30 -5.693 4.513 -2.305 1.00 0.00 O ATOM 493 OE2 GLU A 30 -7.237 3.542 -3.490 1.00 0.00 O ATOM 0 H GLU A 30 -1.225 4.074 -4.439 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.068 4.695 -2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.774 5.361 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.076 3.979 -5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.496 3.989 -5.421 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.939 2.568 -4.560 1.00 0.00 H new ATOM 500 N ARG A 31 -3.826 2.568 -1.351 1.00 0.00 N ATOM 501 CA ARG A 31 -4.376 1.419 -0.624 1.00 0.00 C ATOM 502 C ARG A 31 -5.827 1.121 -1.044 1.00 0.00 C ATOM 503 O ARG A 31 -6.711 1.815 -0.535 1.00 0.00 O ATOM 504 CB ARG A 31 -4.245 1.744 0.877 1.00 0.00 C ATOM 505 CG ARG A 31 -4.803 0.668 1.815 1.00 0.00 C ATOM 506 CD ARG A 31 -6.108 1.011 2.526 1.00 0.00 C ATOM 507 NE ARG A 31 -6.371 0.031 3.592 1.00 0.00 N ATOM 508 CZ ARG A 31 -7.176 -1.022 3.543 1.00 0.00 C ATOM 509 NH1 ARG A 31 -8.029 -1.250 2.580 1.00 0.00 N ATOM 510 NH2 ARG A 31 -7.128 -1.943 4.470 1.00 0.00 N ATOM 0 H ARG A 31 -4.011 3.441 -0.858 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.827 0.507 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.192 1.900 1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.759 2.684 1.078 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.956 -0.244 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.049 0.446 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.049 2.014 2.949 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.931 1.014 1.812 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.876 0.179 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.106 -0.596 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.618 -2.082 2.607 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.466 -1.856 5.241 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.752 -2.748 4.422 1.00 0.00 H new