USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 20 ASN : amide:sc= 1.8 K(o=2.7,f=-5.2!) USER MOD Set 1.2: A 23 THR OG1 : rot -75:sc= 0.91 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -148:sc= 0.726 (180deg=-1.67) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.924 USER MOD Single : A 10 MET CE :methyl -177:sc= 0 (180deg=-0.015) USER MOD Single : A 13 ASN : amide:sc= 1.15 K(o=1.1,f=-0.075) USER MOD Single : A 15 THR OG1 : rot -2:sc= 1.07 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 0.684 K(o=0.68,f=-5.4!) USER MOD Single : A 24 ASN : amide:sc= 0.229 X(o=0.23,f=-0.19) USER MOD Single : A 26 SER OG : rot -2:sc= 1 USER MOD Single : A 27 GLN : amide:sc= -0.308 K(o=-0.31,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.870 -7.668 -7.345 1.00 0.00 N ATOM 73 CA GLY A 5 -5.613 -8.326 -6.973 1.00 0.00 C ATOM 74 C GLY A 5 -4.542 -7.408 -6.377 1.00 0.00 C ATOM 75 O GLY A 5 -3.411 -7.847 -6.176 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.834 -9.113 -6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.201 -8.810 -7.858 1.00 0.00 H new ATOM 79 N TRP A 6 -4.867 -6.138 -6.116 1.00 0.00 N ATOM 80 CA TRP A 6 -3.963 -5.183 -5.480 1.00 0.00 C ATOM 81 C TRP A 6 -3.952 -5.396 -3.961 1.00 0.00 C ATOM 82 O TRP A 6 -4.945 -5.168 -3.279 1.00 0.00 O ATOM 83 CB TRP A 6 -4.366 -3.772 -5.906 1.00 0.00 C ATOM 84 CG TRP A 6 -4.074 -3.491 -7.351 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.879 -3.759 -8.404 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.856 -2.938 -7.923 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.278 -3.336 -9.574 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.016 -2.838 -9.338 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.614 -2.552 -7.385 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.000 -2.355 -10.178 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.588 -2.090 -8.220 1.00 0.00 C ATOM 92 CH2 TRP A 6 -0.774 -1.973 -9.608 1.00 0.00 C ATOM 0 H TRP A 6 -5.779 -5.742 -6.345 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.934 -5.337 -5.805 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.431 -3.633 -5.722 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.839 -3.047 -5.286 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.847 -4.233 -8.340 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.713 -3.386 -10.495 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.450 -2.612 -6.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.158 -2.278 -11.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.364 -1.819 -7.789 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.020 -1.592 -10.233 1.00 0.00 H new ATOM 103 N GLU A 7 -2.808 -5.815 -3.423 1.00 0.00 N ATOM 104 CA GLU A 7 -2.655 -6.282 -2.049 1.00 0.00 C ATOM 105 C GLU A 7 -1.655 -5.431 -1.256 1.00 0.00 C ATOM 106 O GLU A 7 -0.550 -5.140 -1.713 1.00 0.00 O ATOM 107 CB GLU A 7 -2.193 -7.741 -2.132 1.00 0.00 C ATOM 108 CG GLU A 7 -2.247 -8.473 -0.792 1.00 0.00 C ATOM 109 CD GLU A 7 -1.531 -9.812 -0.939 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.086 -10.701 -1.617 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.378 -9.895 -0.454 1.00 0.00 O ATOM 0 H GLU A 7 -1.935 -5.839 -3.950 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.601 -6.196 -1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.816 -8.271 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.172 -7.770 -2.512 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.773 -7.874 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.282 -8.629 -0.488 1.00 0.00 H new ATOM 118 N LYS A 8 -2.056 -5.032 -0.045 1.00 0.00 N ATOM 119 CA LYS A 8 -1.311 -4.159 0.858 1.00 0.00 C ATOM 120 C LYS A 8 0.043 -4.758 1.270 1.00 0.00 C ATOM 121 O LYS A 8 0.154 -5.929 1.641 1.00 0.00 O ATOM 122 CB LYS A 8 -2.229 -3.837 2.042 1.00 0.00 C ATOM 123 CG LYS A 8 -1.626 -2.831 3.030 1.00 0.00 C ATOM 124 CD LYS A 8 -2.649 -1.981 3.808 1.00 0.00 C ATOM 125 CE LYS A 8 -3.805 -2.727 4.495 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.878 -3.117 3.546 1.00 0.00 N ATOM 0 H LYS A 8 -2.951 -5.324 0.348 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.039 -3.232 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.171 -3.441 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.461 -4.760 2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.010 -3.374 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.963 -2.161 2.482 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.110 -1.418 4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.078 -1.254 3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.416 -3.620 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.228 -2.094 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.796 -3.102 4.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.898 -2.447 2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.693 -4.075 3.187 1.00 0.00 H new ATOM 140 N ARG A 9 1.091 -3.938 1.182 1.00 0.00 N ATOM 141 CA ARG A 9 2.489 -4.319 1.313 1.00 0.00 C ATOM 142 C ARG A 9 3.320 -3.187 1.936 1.00 0.00 C ATOM 143 O ARG A 9 2.952 -2.017 1.830 1.00 0.00 O ATOM 144 CB ARG A 9 2.919 -4.619 -0.128 1.00 0.00 C ATOM 145 CG ARG A 9 4.225 -5.384 -0.257 1.00 0.00 C ATOM 146 CD ARG A 9 4.148 -6.834 0.242 1.00 0.00 C ATOM 147 NE ARG A 9 3.486 -7.725 -0.727 1.00 0.00 N ATOM 148 CZ ARG A 9 2.308 -8.330 -0.620 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.383 -8.039 0.261 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.006 -9.309 -1.433 1.00 0.00 N ATOM 0 H ARG A 9 0.977 -2.939 1.008 1.00 0.00 H new ATOM 0 HA ARG A 9 2.637 -5.172 1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.130 -5.191 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.011 -3.677 -0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.532 -5.386 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.999 -4.858 0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.155 -7.201 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.606 -6.862 1.187 1.00 0.00 H new ATOM 0 HE ARG A 9 3.998 -7.900 -1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.541 -7.293 0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.505 -8.558 0.269 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.674 -9.605 -2.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.103 -9.777 -1.355 1.00 0.00 H new ATOM 164 N MET A 10 4.445 -3.531 2.572 1.00 0.00 N ATOM 165 CA MET A 10 5.363 -2.586 3.219 1.00 0.00 C ATOM 166 C MET A 10 6.631 -2.403 2.370 1.00 0.00 C ATOM 167 O MET A 10 7.335 -3.366 2.077 1.00 0.00 O ATOM 168 CB MET A 10 5.681 -3.072 4.647 1.00 0.00 C ATOM 169 CG MET A 10 5.741 -1.932 5.673 1.00 0.00 C ATOM 170 SD MET A 10 6.967 -0.625 5.400 1.00 0.00 S ATOM 171 CE MET A 10 8.504 -1.557 5.640 1.00 0.00 C ATOM 0 H MET A 10 4.751 -4.501 2.653 1.00 0.00 H new ATOM 0 HA MET A 10 4.890 -1.607 3.297 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.923 -3.791 4.956 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.636 -3.598 4.641 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.757 -1.466 5.716 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.929 -2.371 6.653 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.356 -0.882 5.558 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.500 -2.018 6.628 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.582 -2.333 4.878 1.00 0.00 H new ATOM 181 N PHE A 11 6.899 -1.169 1.943 1.00 0.00 N ATOM 182 CA PHE A 11 8.074 -0.761 1.176 1.00 0.00 C ATOM 183 C PHE A 11 9.277 -0.567 2.104 1.00 0.00 C ATOM 184 O PHE A 11 9.175 0.147 3.101 1.00 0.00 O ATOM 185 CB PHE A 11 7.761 0.554 0.445 1.00 0.00 C ATOM 186 CG PHE A 11 8.825 0.989 -0.538 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.050 0.228 -1.702 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.555 2.173 -0.322 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.014 0.640 -2.636 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.510 2.591 -1.265 1.00 0.00 C ATOM 191 CZ PHE A 11 10.745 1.821 -2.418 1.00 0.00 C ATOM 0 H PHE A 11 6.270 -0.388 2.133 1.00 0.00 H new ATOM 0 HA PHE A 11 8.320 -1.538 0.452 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.815 0.445 -0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.622 1.343 1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.481 -0.673 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.381 2.760 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.194 0.050 -3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.064 3.504 -1.104 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.487 2.137 -3.136 1.00 0.00 H new ATOM 201 N ALA A 12 10.427 -1.159 1.762 1.00 0.00 N ATOM 202 CA ALA A 12 11.608 -1.232 2.631 1.00 0.00 C ATOM 203 C ALA A 12 12.153 0.121 3.134 1.00 0.00 C ATOM 204 O ALA A 12 12.805 0.156 4.175 1.00 0.00 O ATOM 205 CB ALA A 12 12.695 -2.019 1.893 1.00 0.00 C ATOM 0 H ALA A 12 10.566 -1.609 0.857 1.00 0.00 H new ATOM 0 HA ALA A 12 11.292 -1.736 3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.584 -2.087 2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.331 -3.022 1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.945 -1.509 0.963 1.00 0.00 H new ATOM 211 N ASN A 13 11.863 1.237 2.449 1.00 0.00 N ATOM 212 CA ASN A 13 12.219 2.585 2.911 1.00 0.00 C ATOM 213 C ASN A 13 11.281 3.119 4.028 1.00 0.00 C ATOM 214 O ASN A 13 11.521 4.209 4.546 1.00 0.00 O ATOM 215 CB ASN A 13 12.261 3.523 1.687 1.00 0.00 C ATOM 216 CG ASN A 13 13.278 4.655 1.797 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.123 4.830 0.936 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.233 5.451 2.844 1.00 0.00 N ATOM 0 H ASN A 13 11.373 1.229 1.555 1.00 0.00 H new ATOM 0 HA ASN A 13 13.203 2.544 3.378 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.487 2.932 0.799 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.270 3.953 1.540 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.905 6.213 2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.526 5.306 3.565 1.00 0.00 H new ATOM 225 N GLY A 14 10.222 2.383 4.393 1.00 0.00 N ATOM 226 CA GLY A 14 9.269 2.745 5.444 1.00 0.00 C ATOM 227 C GLY A 14 8.031 3.452 4.892 1.00 0.00 C ATOM 228 O GLY A 14 7.840 4.646 5.112 1.00 0.00 O ATOM 0 H GLY A 14 10.001 1.492 3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.962 1.845 5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.761 3.393 6.169 1.00 0.00 H new ATOM 232 N THR A 15 7.185 2.743 4.136 1.00 0.00 N ATOM 233 CA THR A 15 5.878 3.242 3.662 1.00 0.00 C ATOM 234 C THR A 15 4.998 2.056 3.258 1.00 0.00 C ATOM 235 O THR A 15 5.513 1.063 2.757 1.00 0.00 O ATOM 236 CB THR A 15 6.071 4.187 2.458 1.00 0.00 C ATOM 237 OG1 THR A 15 6.751 5.352 2.869 1.00 0.00 O ATOM 238 CG2 THR A 15 4.769 4.664 1.809 1.00 0.00 C ATOM 0 H THR A 15 7.387 1.792 3.829 1.00 0.00 H new ATOM 0 HA THR A 15 5.395 3.797 4.466 1.00 0.00 H new ATOM 0 HB THR A 15 6.626 3.596 1.729 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.911 5.314 3.835 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.000 5.323 0.972 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.206 3.803 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.173 5.206 2.544 1.00 0.00 H new ATOM 246 N VAL A 16 3.675 2.150 3.421 1.00 0.00 N ATOM 247 CA VAL A 16 2.741 1.110 2.956 1.00 0.00 C ATOM 248 C VAL A 16 2.193 1.451 1.571 1.00 0.00 C ATOM 249 O VAL A 16 1.790 2.586 1.321 1.00 0.00 O ATOM 250 CB VAL A 16 1.633 0.862 4.000 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.326 0.307 3.422 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.150 -0.174 5.004 1.00 0.00 C ATOM 0 H VAL A 16 3.220 2.942 3.875 1.00 0.00 H new ATOM 0 HA VAL A 16 3.283 0.170 2.851 1.00 0.00 H new ATOM 0 HB VAL A 16 1.408 1.833 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.396 0.164 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.077 1.011 2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.520 -0.648 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.384 -0.367 5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.388 -1.100 4.481 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.047 0.208 5.492 1.00 0.00 H new ATOM 262 N TYR A 17 2.168 0.446 0.691 1.00 0.00 N ATOM 263 CA TYR A 17 1.737 0.530 -0.706 1.00 0.00 C ATOM 264 C TYR A 17 0.907 -0.703 -1.104 1.00 0.00 C ATOM 265 O TYR A 17 0.716 -1.604 -0.287 1.00 0.00 O ATOM 266 CB TYR A 17 2.994 0.662 -1.584 1.00 0.00 C ATOM 267 CG TYR A 17 3.799 -0.611 -1.806 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.720 -1.053 -0.837 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.651 -1.337 -3.006 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.537 -2.171 -1.095 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.452 -2.463 -3.257 1.00 0.00 C ATOM 272 CZ TYR A 17 5.423 -2.864 -2.317 1.00 0.00 C ATOM 273 OH TYR A 17 6.238 -3.918 -2.584 1.00 0.00 O ATOM 0 H TYR A 17 2.463 -0.496 0.948 1.00 0.00 H new ATOM 0 HA TYR A 17 1.094 1.399 -0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.692 1.050 -2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.650 1.407 -1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.800 -0.533 0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.918 -1.026 -3.736 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.252 -2.498 -0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.324 -3.023 -4.172 1.00 0.00 H new ATOM 0 HH TYR A 17 6.024 -4.281 -3.469 1.00 0.00 H new ATOM 283 N TYR A 18 0.432 -0.772 -2.354 1.00 0.00 N ATOM 284 CA TYR A 18 -0.293 -1.935 -2.887 1.00 0.00 C ATOM 285 C TYR A 18 0.477 -2.603 -4.040 1.00 0.00 C ATOM 286 O TYR A 18 0.907 -1.956 -4.996 1.00 0.00 O ATOM 287 CB TYR A 18 -1.741 -1.564 -3.268 1.00 0.00 C ATOM 288 CG TYR A 18 -2.692 -1.503 -2.079 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.363 -0.707 -0.969 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.905 -2.225 -2.059 1.00 0.00 C ATOM 291 CE1 TYR A 18 -3.164 -0.691 0.176 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.731 -2.191 -0.918 1.00 0.00 C ATOM 293 CZ TYR A 18 -4.358 -1.437 0.214 1.00 0.00 C ATOM 294 OH TYR A 18 -5.174 -1.371 1.304 1.00 0.00 O ATOM 0 H TYR A 18 0.540 -0.016 -3.030 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.361 -2.681 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.738 -0.596 -3.770 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.117 -2.294 -3.985 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.473 -0.095 -1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.201 -2.805 -2.921 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.867 -0.105 1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.657 -2.747 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.955 -1.947 1.164 1.00 0.00 H new ATOM 304 N PHE A 19 0.616 -3.926 -3.940 1.00 0.00 N ATOM 305 CA PHE A 19 1.312 -4.834 -4.851 1.00 0.00 C ATOM 306 C PHE A 19 0.273 -5.696 -5.574 1.00 0.00 C ATOM 307 O PHE A 19 -0.539 -6.357 -4.929 1.00 0.00 O ATOM 308 CB PHE A 19 2.263 -5.706 -4.014 1.00 0.00 C ATOM 309 CG PHE A 19 2.784 -6.956 -4.707 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.977 -6.896 -5.450 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.089 -8.183 -4.610 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.470 -8.041 -6.099 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.593 -9.332 -5.244 1.00 0.00 C ATOM 314 CZ PHE A 19 3.776 -9.260 -5.999 1.00 0.00 C ATOM 0 H PHE A 19 0.210 -4.432 -3.153 1.00 0.00 H new ATOM 0 HA PHE A 19 1.888 -4.287 -5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.115 -5.097 -3.712 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.746 -6.006 -3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.518 -5.964 -5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.169 -8.238 -4.048 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.382 -7.985 -6.675 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.070 -10.272 -5.151 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.151 -10.139 -6.501 1.00 0.00 H new ATOM 324 N ASN A 20 0.267 -5.693 -6.909 1.00 0.00 N ATOM 325 CA ASN A 20 -0.692 -6.488 -7.665 1.00 0.00 C ATOM 326 C ASN A 20 -0.258 -7.959 -7.739 1.00 0.00 C ATOM 327 O ASN A 20 0.609 -8.316 -8.535 1.00 0.00 O ATOM 328 CB ASN A 20 -0.902 -5.896 -9.056 1.00 0.00 C ATOM 329 CG ASN A 20 -2.020 -6.654 -9.744 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.769 -7.628 -10.443 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.258 -6.275 -9.499 1.00 0.00 N ATOM 0 H ASN A 20 0.913 -5.151 -7.482 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.647 -6.459 -7.141 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.153 -4.838 -8.982 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.016 -5.966 -9.639 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.039 -6.797 -9.896 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.435 -5.459 -8.913 1.00 0.00 H new ATOM 338 N HIS A 21 -0.886 -8.829 -6.949 1.00 0.00 N ATOM 339 CA HIS A 21 -0.493 -10.236 -6.874 1.00 0.00 C ATOM 340 C HIS A 21 -0.852 -11.079 -8.117 1.00 0.00 C ATOM 341 O HIS A 21 -0.524 -12.262 -8.150 1.00 0.00 O ATOM 342 CB HIS A 21 -0.963 -10.825 -5.530 1.00 0.00 C ATOM 343 CG HIS A 21 -2.453 -11.006 -5.315 1.00 0.00 C ATOM 344 ND1 HIS A 21 -3.079 -10.975 -4.088 1.00 0.00 N ATOM 345 CD2 HIS A 21 -3.419 -11.296 -6.246 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.387 -11.204 -4.282 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.643 -11.401 -5.583 1.00 0.00 N ATOM 0 H HIS A 21 -1.673 -8.583 -6.349 1.00 0.00 H new ATOM 0 HA HIS A 21 0.596 -10.282 -6.896 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.487 -11.798 -5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.586 -10.183 -4.734 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -2.627 -10.807 -3.189 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.260 -11.421 -7.307 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.130 -11.226 -3.499 1.00 0.00 H new ATOM 355 N ILE A 22 -1.499 -10.495 -9.141 1.00 0.00 N ATOM 356 CA ILE A 22 -1.795 -11.161 -10.425 1.00 0.00 C ATOM 357 C ILE A 22 -0.669 -10.906 -11.450 1.00 0.00 C ATOM 358 O ILE A 22 -0.437 -11.724 -12.335 1.00 0.00 O ATOM 359 CB ILE A 22 -3.170 -10.691 -10.984 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.294 -10.782 -9.923 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.562 -11.501 -12.236 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.655 -10.227 -10.366 1.00 0.00 C ATOM 0 H ILE A 22 -1.836 -9.533 -9.101 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.850 -12.235 -10.246 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.055 -9.642 -11.259 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.420 -11.827 -9.639 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.974 -10.245 -9.030 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.526 -11.153 -12.607 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.805 -11.365 -13.009 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.632 -12.558 -11.978 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.374 -10.336 -9.554 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.552 -9.172 -10.620 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.006 -10.778 -11.239 1.00 0.00 H new ATOM 374 N THR A 23 0.046 -9.780 -11.319 1.00 0.00 N ATOM 375 CA THR A 23 1.005 -9.268 -12.321 1.00 0.00 C ATOM 376 C THR A 23 2.358 -8.838 -11.752 1.00 0.00 C ATOM 377 O THR A 23 3.223 -8.412 -12.513 1.00 0.00 O ATOM 378 CB THR A 23 0.420 -8.021 -13.008 1.00 0.00 C ATOM 379 OG1 THR A 23 0.219 -7.020 -12.030 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.902 -8.275 -13.736 1.00 0.00 C ATOM 0 H THR A 23 -0.025 -9.182 -10.496 1.00 0.00 H new ATOM 0 HA THR A 23 1.167 -10.106 -12.999 1.00 0.00 H new ATOM 0 HB THR A 23 1.138 -7.713 -13.768 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.570 -7.242 -11.492 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.249 -7.349 -14.194 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.752 -9.028 -14.510 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.647 -8.629 -13.024 1.00 0.00 H new ATOM 388 N ASN A 24 2.531 -8.891 -10.429 1.00 0.00 N ATOM 389 CA ASN A 24 3.649 -8.328 -9.678 1.00 0.00 C ATOM 390 C ASN A 24 3.866 -6.813 -9.910 1.00 0.00 C ATOM 391 O ASN A 24 4.951 -6.308 -9.609 1.00 0.00 O ATOM 392 CB ASN A 24 4.905 -9.229 -9.749 1.00 0.00 C ATOM 393 CG ASN A 24 5.700 -9.169 -11.047 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.845 -10.153 -11.755 1.00 0.00 O ATOM 395 ND2 ASN A 24 6.289 -8.031 -11.358 1.00 0.00 N ATOM 0 H ASN A 24 1.855 -9.355 -9.822 1.00 0.00 H new ATOM 0 HA ASN A 24 3.373 -8.344 -8.624 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.568 -8.958 -8.928 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.597 -10.261 -9.583 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.870 -7.969 -12.194 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.164 -7.213 -10.762 1.00 0.00 H new ATOM 402 N ALA A 25 2.869 -6.081 -10.443 1.00 0.00 N ATOM 403 CA ALA A 25 2.918 -4.617 -10.488 1.00 0.00 C ATOM 404 C ALA A 25 2.859 -4.007 -9.067 1.00 0.00 C ATOM 405 O ALA A 25 2.646 -4.704 -8.069 1.00 0.00 O ATOM 406 CB ALA A 25 1.787 -4.100 -11.386 1.00 0.00 C ATOM 0 H ALA A 25 2.023 -6.484 -10.846 1.00 0.00 H new ATOM 0 HA ALA A 25 3.870 -4.302 -10.916 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.820 -3.011 -11.422 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.910 -4.500 -12.392 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.827 -4.421 -10.982 1.00 0.00 H new ATOM 412 N SER A 26 3.076 -2.695 -8.929 1.00 0.00 N ATOM 413 CA SER A 26 3.080 -2.024 -7.620 1.00 0.00 C ATOM 414 C SER A 26 2.749 -0.537 -7.748 1.00 0.00 C ATOM 415 O SER A 26 3.197 0.121 -8.685 1.00 0.00 O ATOM 416 CB SER A 26 4.439 -2.223 -6.944 1.00 0.00 C ATOM 417 OG SER A 26 4.538 -3.579 -6.546 1.00 0.00 O ATOM 0 H SER A 26 3.253 -2.069 -9.715 1.00 0.00 H new ATOM 0 HA SER A 26 2.303 -2.473 -7.002 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.246 -1.968 -7.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.535 -1.565 -6.080 1.00 0.00 H new ATOM 0 HG SER A 26 3.704 -4.045 -6.763 1.00 0.00 H new ATOM 423 N GLN A 27 1.944 -0.027 -6.810 1.00 0.00 N ATOM 424 CA GLN A 27 1.403 1.331 -6.811 1.00 0.00 C ATOM 425 C GLN A 27 1.487 1.897 -5.382 1.00 0.00 C ATOM 426 O GLN A 27 1.054 1.266 -4.417 1.00 0.00 O ATOM 427 CB GLN A 27 -0.018 1.300 -7.411 1.00 0.00 C ATOM 428 CG GLN A 27 -0.514 2.658 -7.936 1.00 0.00 C ATOM 429 CD GLN A 27 -0.824 3.671 -6.841 1.00 0.00 C ATOM 430 OE1 GLN A 27 -1.140 3.323 -5.718 1.00 0.00 O ATOM 431 NE2 GLN A 27 -0.715 4.957 -7.109 1.00 0.00 N ATOM 0 H GLN A 27 1.642 -0.570 -6.001 1.00 0.00 H new ATOM 0 HA GLN A 27 1.981 2.008 -7.440 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.039 0.578 -8.228 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.713 0.942 -6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.242 3.077 -8.601 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.411 2.499 -8.534 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.451 5.262 -8.046 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.895 5.647 -6.380 1.00 0.00 H new ATOM 440 N PHE A 28 2.107 3.075 -5.267 1.00 0.00 N ATOM 441 CA PHE A 28 2.515 3.725 -4.020 1.00 0.00 C ATOM 442 C PHE A 28 1.449 4.354 -3.107 1.00 0.00 C ATOM 443 O PHE A 28 1.824 4.995 -2.123 1.00 0.00 O ATOM 444 CB PHE A 28 3.638 4.721 -4.341 1.00 0.00 C ATOM 445 CG PHE A 28 4.727 4.687 -3.296 1.00 0.00 C ATOM 446 CD1 PHE A 28 5.435 3.489 -3.101 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.009 5.812 -2.503 1.00 0.00 C ATOM 448 CE1 PHE A 28 6.451 3.420 -2.133 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.027 5.746 -1.535 1.00 0.00 C ATOM 450 CZ PHE A 28 6.751 4.552 -1.353 1.00 0.00 C ATOM 0 H PHE A 28 2.351 3.630 -6.087 1.00 0.00 H new ATOM 0 HA PHE A 28 2.839 2.897 -3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.063 4.489 -5.318 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.225 5.728 -4.404 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.198 2.620 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.446 6.724 -2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.000 2.501 -1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.254 6.612 -0.931 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.537 4.505 -0.614 1.00 0.00 H new