USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 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= 0.909 K(o=1.9,f=-7.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -42:sc= 1.03 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.776 K(o=1.5,f=-2.9!) USER MOD Set 2.2: A 15 THR OG1 : rot 62:sc= 0.682 USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 1.14 (180deg=0.565) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0199 USER MOD Single : A 21 HIS : no HE2:sc= 0.206 K(o=0.21,f=-2.1!) USER MOD Single : A 24 ASN : amide:sc= 1.14 K(o=1.1,f=-0.093) USER MOD Single : A 26 SER OG : rot 78:sc= 1.28 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.702 -7.786 -7.270 1.00 0.00 N ATOM 73 CA GLY A 5 -5.592 -8.606 -6.767 1.00 0.00 C ATOM 74 C GLY A 5 -4.528 -7.861 -5.951 1.00 0.00 C ATOM 75 O GLY A 5 -3.474 -8.440 -5.677 1.00 0.00 O ATOM 0 HA2 GLY A 5 -6.005 -9.403 -6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.103 -9.083 -7.617 1.00 0.00 H new ATOM 79 N TRP A 6 -4.764 -6.593 -5.595 1.00 0.00 N ATOM 80 CA TRP A 6 -3.807 -5.765 -4.859 1.00 0.00 C ATOM 81 C TRP A 6 -3.671 -6.183 -3.386 1.00 0.00 C ATOM 82 O TRP A 6 -4.647 -6.229 -2.639 1.00 0.00 O ATOM 83 CB TRP A 6 -4.191 -4.292 -5.021 1.00 0.00 C ATOM 84 CG TRP A 6 -3.732 -3.654 -6.302 1.00 0.00 C ATOM 85 CD1 TRP A 6 -3.629 -4.267 -7.503 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.303 -2.280 -6.533 1.00 0.00 C ATOM 87 NE1 TRP A 6 -3.168 -3.379 -8.451 1.00 0.00 N ATOM 88 CE2 TRP A 6 -2.949 -2.136 -7.908 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.198 -1.131 -5.726 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.528 -0.920 -8.462 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.761 0.090 -6.265 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.443 0.205 -7.629 1.00 0.00 C ATOM 0 H TRP A 6 -5.635 -6.109 -5.813 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.815 -5.917 -5.284 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.276 -4.206 -4.958 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.777 -3.730 -4.184 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.873 -5.302 -7.692 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.010 -3.615 -9.431 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.457 -1.189 -4.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.274 -0.850 -9.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.668 0.953 -5.622 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.134 1.157 -8.035 1.00 0.00 H new ATOM 103 N GLU A 7 -2.436 -6.475 -2.970 1.00 0.00 N ATOM 104 CA GLU A 7 -2.073 -7.089 -1.690 1.00 0.00 C ATOM 105 C GLU A 7 -0.990 -6.270 -0.947 1.00 0.00 C ATOM 106 O GLU A 7 -0.214 -5.545 -1.566 1.00 0.00 O ATOM 107 CB GLU A 7 -1.644 -8.544 -1.984 1.00 0.00 C ATOM 108 CG GLU A 7 -2.304 -9.582 -1.066 1.00 0.00 C ATOM 109 CD GLU A 7 -1.627 -9.632 0.299 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.987 -8.803 1.172 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.674 -10.436 0.437 1.00 0.00 O ATOM 0 H GLU A 7 -1.619 -6.279 -3.548 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.924 -7.097 -1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.887 -8.782 -3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.561 -8.621 -1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.359 -9.340 -0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.256 -10.566 -1.533 1.00 0.00 H new ATOM 118 N LYS A 8 -0.935 -6.400 0.383 1.00 0.00 N ATOM 119 CA LYS A 8 -0.159 -5.595 1.347 1.00 0.00 C ATOM 120 C LYS A 8 1.347 -5.842 1.313 1.00 0.00 C ATOM 121 O LYS A 8 1.795 -6.926 1.685 1.00 0.00 O ATOM 122 CB LYS A 8 -0.661 -5.940 2.757 1.00 0.00 C ATOM 123 CG LYS A 8 -2.061 -5.377 2.996 1.00 0.00 C ATOM 124 CD LYS A 8 -2.742 -5.941 4.253 1.00 0.00 C ATOM 125 CE LYS A 8 -3.558 -7.228 4.018 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.733 -8.417 3.687 1.00 0.00 N ATOM 0 H LYS A 8 -1.473 -7.127 0.856 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.309 -4.550 1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.674 -7.022 2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.028 -5.538 3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.998 -4.292 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.684 -5.592 2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.979 -6.143 5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.402 -5.178 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.143 -7.443 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.266 -7.054 3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.297 -9.280 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.424 -8.360 2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.899 -8.445 4.308 1.00 0.00 H new ATOM 140 N ARG A 9 2.148 -4.838 0.950 1.00 0.00 N ATOM 141 CA ARG A 9 3.622 -4.971 0.915 1.00 0.00 C ATOM 142 C ARG A 9 4.332 -3.756 1.521 1.00 0.00 C ATOM 143 O ARG A 9 3.765 -2.669 1.594 1.00 0.00 O ATOM 144 CB ARG A 9 4.087 -5.227 -0.530 1.00 0.00 C ATOM 145 CG ARG A 9 3.523 -6.491 -1.206 1.00 0.00 C ATOM 146 CD ARG A 9 3.957 -7.829 -0.594 1.00 0.00 C ATOM 147 NE ARG A 9 3.187 -8.949 -1.180 1.00 0.00 N ATOM 148 CZ ARG A 9 2.146 -9.574 -0.634 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.694 -9.317 0.560 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.460 -10.488 -1.272 1.00 0.00 N ATOM 0 H ARG A 9 1.807 -3.917 0.674 1.00 0.00 H new ATOM 0 HA ARG A 9 3.896 -5.825 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.816 -4.363 -1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.175 -5.291 -0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.435 -6.438 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.818 -6.481 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.022 -7.984 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.809 -7.805 0.486 1.00 0.00 H new ATOM 0 HE ARG A 9 3.485 -9.276 -2.099 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.143 -8.602 1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.891 -9.831 0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.717 -10.746 -2.225 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.669 -10.943 -0.816 1.00 0.00 H new ATOM 164 N MET A 10 5.573 -3.956 1.974 1.00 0.00 N ATOM 165 CA MET A 10 6.416 -2.946 2.623 1.00 0.00 C ATOM 166 C MET A 10 7.516 -2.453 1.676 1.00 0.00 C ATOM 167 O MET A 10 8.295 -3.249 1.154 1.00 0.00 O ATOM 168 CB MET A 10 7.031 -3.505 3.919 1.00 0.00 C ATOM 169 CG MET A 10 6.023 -3.657 5.066 1.00 0.00 C ATOM 170 SD MET A 10 4.778 -4.969 4.883 1.00 0.00 S ATOM 171 CE MET A 10 3.922 -4.799 6.470 1.00 0.00 C ATOM 0 H MET A 10 6.037 -4.861 1.896 1.00 0.00 H new ATOM 0 HA MET A 10 5.784 -2.095 2.878 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.478 -4.477 3.709 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.838 -2.846 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.578 -3.839 5.986 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.502 -2.708 5.191 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.119 -5.533 6.531 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.628 -4.965 7.284 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.503 -3.796 6.552 1.00 0.00 H new ATOM 181 N PHE A 11 7.577 -1.139 1.454 1.00 0.00 N ATOM 182 CA PHE A 11 8.630 -0.458 0.703 1.00 0.00 C ATOM 183 C PHE A 11 9.891 -0.251 1.564 1.00 0.00 C ATOM 184 O PHE A 11 9.830 -0.252 2.796 1.00 0.00 O ATOM 185 CB PHE A 11 8.078 0.881 0.191 1.00 0.00 C ATOM 186 CG PHE A 11 8.958 1.566 -0.836 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.108 1.001 -2.117 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.644 2.753 -0.512 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.947 1.614 -3.064 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.483 3.365 -1.459 1.00 0.00 C ATOM 191 CZ PHE A 11 10.636 2.794 -2.735 1.00 0.00 C ATOM 0 H PHE A 11 6.867 -0.497 1.806 1.00 0.00 H new ATOM 0 HA PHE A 11 8.929 -1.076 -0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.094 0.712 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.939 1.552 1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.578 0.095 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.525 3.194 0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.062 1.178 -4.045 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.010 4.273 -1.207 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.283 3.262 -3.462 1.00 0.00 H new ATOM 201 N ALA A 12 11.026 -0.001 0.900 1.00 0.00 N ATOM 202 CA ALA A 12 12.382 0.029 1.460 1.00 0.00 C ATOM 203 C ALA A 12 12.654 1.039 2.598 1.00 0.00 C ATOM 204 O ALA A 12 13.727 0.991 3.193 1.00 0.00 O ATOM 205 CB ALA A 12 13.350 0.256 0.293 1.00 0.00 C ATOM 0 H ALA A 12 11.022 0.197 -0.101 1.00 0.00 H new ATOM 0 HA ALA A 12 12.525 -0.929 1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.373 0.285 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.250 -0.557 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.116 1.202 -0.195 1.00 0.00 H new ATOM 211 N ASN A 13 11.707 1.929 2.922 1.00 0.00 N ATOM 212 CA ASN A 13 11.797 2.873 4.040 1.00 0.00 C ATOM 213 C ASN A 13 10.819 2.556 5.194 1.00 0.00 C ATOM 214 O ASN A 13 10.751 3.331 6.146 1.00 0.00 O ATOM 215 CB ASN A 13 11.593 4.301 3.498 1.00 0.00 C ATOM 216 CG ASN A 13 10.141 4.612 3.158 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.327 3.734 2.894 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.753 5.872 3.186 1.00 0.00 N ATOM 0 H ASN A 13 10.835 2.013 2.399 1.00 0.00 H new ATOM 0 HA ASN A 13 12.789 2.780 4.481 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.948 5.018 4.239 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.205 4.435 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.781 6.111 2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.425 6.608 3.405 1.00 0.00 H new ATOM 225 N GLY A 14 10.040 1.467 5.104 1.00 0.00 N ATOM 226 CA GLY A 14 9.014 1.128 6.097 1.00 0.00 C ATOM 227 C GLY A 14 7.617 1.683 5.788 1.00 0.00 C ATOM 228 O GLY A 14 6.784 1.753 6.687 1.00 0.00 O ATOM 0 H GLY A 14 10.106 0.797 4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.950 0.043 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.332 1.502 7.070 1.00 0.00 H new ATOM 232 N THR A 15 7.334 2.051 4.531 1.00 0.00 N ATOM 233 CA THR A 15 6.012 2.521 4.090 1.00 0.00 C ATOM 234 C THR A 15 5.256 1.325 3.530 1.00 0.00 C ATOM 235 O THR A 15 5.846 0.509 2.826 1.00 0.00 O ATOM 236 CB THR A 15 6.139 3.558 2.958 1.00 0.00 C ATOM 237 OG1 THR A 15 6.988 4.607 3.343 1.00 0.00 O ATOM 238 CG2 THR A 15 4.803 4.173 2.536 1.00 0.00 C ATOM 0 H THR A 15 8.025 2.031 3.781 1.00 0.00 H new ATOM 0 HA THR A 15 5.501 2.977 4.938 1.00 0.00 H new ATOM 0 HB THR A 15 6.545 3.007 2.109 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.884 4.253 3.522 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.971 4.893 1.735 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.136 3.387 2.183 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.349 4.678 3.389 1.00 0.00 H new ATOM 246 N VAL A 16 3.946 1.245 3.761 1.00 0.00 N ATOM 247 CA VAL A 16 3.131 0.168 3.185 1.00 0.00 C ATOM 248 C VAL A 16 2.495 0.633 1.881 1.00 0.00 C ATOM 249 O VAL A 16 2.015 1.760 1.758 1.00 0.00 O ATOM 250 CB VAL A 16 2.090 -0.364 4.194 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.902 -1.112 3.563 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.800 -1.361 5.114 1.00 0.00 C ATOM 0 H VAL A 16 3.426 1.906 4.338 1.00 0.00 H new ATOM 0 HA VAL A 16 3.782 -0.675 2.955 1.00 0.00 H new ATOM 0 HB VAL A 16 1.686 0.510 4.704 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.225 -1.448 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.370 -0.444 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.269 -1.975 3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.089 -1.756 5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.204 -2.180 4.520 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.612 -0.858 5.638 1.00 0.00 H new ATOM 262 N TYR A 17 2.498 -0.277 0.910 1.00 0.00 N ATOM 263 CA TYR A 17 1.921 -0.104 -0.415 1.00 0.00 C ATOM 264 C TYR A 17 1.154 -1.366 -0.835 1.00 0.00 C ATOM 265 O TYR A 17 1.111 -2.361 -0.101 1.00 0.00 O ATOM 266 CB TYR A 17 3.059 0.253 -1.388 1.00 0.00 C ATOM 267 CG TYR A 17 3.936 -0.904 -1.835 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.062 -1.257 -1.067 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.633 -1.621 -3.011 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.899 -2.310 -1.485 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.442 -2.702 -3.404 1.00 0.00 C ATOM 272 CZ TYR A 17 5.592 -3.033 -2.656 1.00 0.00 C ATOM 273 OH TYR A 17 6.386 -4.065 -3.045 1.00 0.00 O ATOM 0 H TYR A 17 2.923 -1.196 1.034 1.00 0.00 H new ATOM 0 HA TYR A 17 1.193 0.707 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.623 0.716 -2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.693 1.003 -0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.284 -0.720 -0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.779 -1.340 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.776 -2.564 -0.908 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.183 -3.279 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 17 6.033 -4.456 -3.871 1.00 0.00 H new ATOM 283 N TYR A 18 0.571 -1.324 -2.037 1.00 0.00 N ATOM 284 CA TYR A 18 -0.265 -2.392 -2.573 1.00 0.00 C ATOM 285 C TYR A 18 0.265 -2.915 -3.911 1.00 0.00 C ATOM 286 O TYR A 18 0.621 -2.146 -4.803 1.00 0.00 O ATOM 287 CB TYR A 18 -1.720 -1.926 -2.608 1.00 0.00 C ATOM 288 CG TYR A 18 -2.334 -1.966 -1.224 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.992 -0.975 -0.285 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.127 -3.062 -0.830 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.359 -1.117 1.062 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.546 -3.184 0.505 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.141 -2.225 1.462 1.00 0.00 C ATOM 294 OH TYR A 18 -3.556 -2.336 2.752 1.00 0.00 O ATOM 0 H TYR A 18 0.671 -0.532 -2.672 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.224 -3.259 -1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.772 -0.912 -3.004 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.293 -2.561 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.444 -0.100 -0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.413 -3.809 -1.555 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.046 -0.383 1.790 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.177 -4.009 0.800 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.084 -3.155 2.856 1.00 0.00 H new ATOM 304 N PHE A 19 0.311 -4.247 -4.002 1.00 0.00 N ATOM 305 CA PHE A 19 0.946 -5.077 -5.027 1.00 0.00 C ATOM 306 C PHE A 19 -0.040 -6.055 -5.683 1.00 0.00 C ATOM 307 O PHE A 19 -0.599 -6.918 -5.007 1.00 0.00 O ATOM 308 CB PHE A 19 2.050 -5.839 -4.271 1.00 0.00 C ATOM 309 CG PHE A 19 2.691 -7.046 -4.929 1.00 0.00 C ATOM 310 CD1 PHE A 19 2.155 -8.334 -4.717 1.00 0.00 C ATOM 311 CD2 PHE A 19 3.892 -6.906 -5.647 1.00 0.00 C ATOM 312 CE1 PHE A 19 2.792 -9.463 -5.253 1.00 0.00 C ATOM 313 CE2 PHE A 19 4.528 -8.037 -6.184 1.00 0.00 C ATOM 314 CZ PHE A 19 3.958 -9.312 -6.024 1.00 0.00 C ATOM 0 H PHE A 19 -0.138 -4.825 -3.292 1.00 0.00 H new ATOM 0 HA PHE A 19 1.331 -4.471 -5.847 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.844 -5.128 -4.043 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.632 -6.166 -3.319 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.250 -8.451 -4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.326 -5.927 -5.786 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.387 -10.448 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.458 -7.927 -6.722 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.414 -10.172 -6.491 1.00 0.00 H new ATOM 324 N ASN A 20 -0.256 -5.947 -6.997 1.00 0.00 N ATOM 325 CA ASN A 20 -0.992 -6.933 -7.787 1.00 0.00 C ATOM 326 C ASN A 20 -0.193 -8.241 -7.853 1.00 0.00 C ATOM 327 O ASN A 20 0.808 -8.340 -8.568 1.00 0.00 O ATOM 328 CB ASN A 20 -1.247 -6.410 -9.206 1.00 0.00 C ATOM 329 CG ASN A 20 -1.971 -7.451 -10.044 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.340 -8.272 -10.692 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.283 -7.514 -10.059 1.00 0.00 N ATOM 0 H ASN A 20 0.082 -5.159 -7.549 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.954 -7.115 -7.307 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.840 -5.497 -9.160 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.299 -6.151 -9.679 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.753 -8.237 -10.604 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.832 -6.840 -9.526 1.00 0.00 H new ATOM 338 N HIS A 21 -0.647 -9.265 -7.136 1.00 0.00 N ATOM 339 CA HIS A 21 0.087 -10.526 -7.042 1.00 0.00 C ATOM 340 C HIS A 21 0.101 -11.398 -8.313 1.00 0.00 C ATOM 341 O HIS A 21 0.769 -12.429 -8.320 1.00 0.00 O ATOM 342 CB HIS A 21 -0.419 -11.284 -5.813 1.00 0.00 C ATOM 343 CG HIS A 21 -1.831 -11.787 -5.980 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.984 -11.149 -5.577 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.199 -12.915 -6.662 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.022 -11.907 -5.972 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.594 -12.987 -6.643 1.00 0.00 N ATOM 0 H HIS A 21 -1.521 -9.247 -6.610 1.00 0.00 H new ATOM 0 HA HIS A 21 1.141 -10.272 -6.932 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.242 -12.128 -5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.371 -10.630 -4.943 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.040 -10.265 -5.072 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -1.531 -13.622 -7.131 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.059 -11.678 -5.776 1.00 0.00 H new ATOM 355 N ILE A 22 -0.602 -10.999 -9.381 1.00 0.00 N ATOM 356 CA ILE A 22 -0.603 -11.687 -10.679 1.00 0.00 C ATOM 357 C ILE A 22 0.462 -11.098 -11.631 1.00 0.00 C ATOM 358 O ILE A 22 0.931 -11.790 -12.531 1.00 0.00 O ATOM 359 CB ILE A 22 -2.026 -11.640 -11.307 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.143 -12.102 -10.332 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.097 -12.531 -12.561 1.00 0.00 C ATOM 362 CD1 ILE A 22 -3.798 -10.961 -9.541 1.00 0.00 C ATOM 0 H ILE A 22 -1.198 -10.172 -9.367 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.336 -12.731 -10.517 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.198 -10.593 -11.558 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.913 -12.624 -10.900 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.722 -12.821 -9.630 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.100 -12.484 -12.985 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.375 -12.180 -13.298 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.866 -13.561 -12.289 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.567 -11.368 -8.884 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.042 -10.452 -8.943 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.251 -10.252 -10.233 1.00 0.00 H new ATOM 374 N THR A 23 0.872 -9.838 -11.428 1.00 0.00 N ATOM 375 CA THR A 23 1.712 -9.074 -12.375 1.00 0.00 C ATOM 376 C THR A 23 2.838 -8.257 -11.741 1.00 0.00 C ATOM 377 O THR A 23 3.635 -7.676 -12.476 1.00 0.00 O ATOM 378 CB THR A 23 0.854 -8.070 -13.165 1.00 0.00 C ATOM 379 OG1 THR A 23 0.326 -7.117 -12.267 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.298 -8.706 -13.946 1.00 0.00 C ATOM 0 H THR A 23 0.628 -9.309 -10.591 1.00 0.00 H new ATOM 0 HA THR A 23 2.161 -9.846 -13.000 1.00 0.00 H new ATOM 0 HB THR A 23 1.513 -7.615 -13.905 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.026 -7.568 -11.450 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.852 -7.930 -14.474 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.101 -9.420 -14.666 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.965 -9.221 -13.255 1.00 0.00 H new ATOM 388 N ASN A 24 2.905 -8.170 -10.406 1.00 0.00 N ATOM 389 CA ASN A 24 3.768 -7.276 -9.628 1.00 0.00 C ATOM 390 C ASN A 24 3.393 -5.775 -9.708 1.00 0.00 C ATOM 391 O ASN A 24 4.023 -4.979 -9.002 1.00 0.00 O ATOM 392 CB ASN A 24 5.269 -7.607 -9.854 1.00 0.00 C ATOM 393 CG ASN A 24 6.095 -6.520 -10.536 1.00 0.00 C ATOM 394 OD1 ASN A 24 7.000 -5.946 -9.952 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.820 -6.224 -11.788 1.00 0.00 N ATOM 0 H ASN A 24 2.324 -8.756 -9.807 1.00 0.00 H new ATOM 0 HA ASN A 24 3.572 -7.487 -8.577 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.722 -7.828 -8.888 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.335 -8.516 -10.452 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.364 -5.512 -12.275 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.063 -6.707 -12.272 1.00 0.00 H new ATOM 402 N ALA A 25 2.369 -5.367 -10.491 1.00 0.00 N ATOM 403 CA ALA A 25 2.016 -3.944 -10.611 1.00 0.00 C ATOM 404 C ALA A 25 1.752 -3.374 -9.207 1.00 0.00 C ATOM 405 O ALA A 25 0.969 -3.945 -8.453 1.00 0.00 O ATOM 406 CB ALA A 25 0.808 -3.791 -11.542 1.00 0.00 C ATOM 0 H ALA A 25 1.783 -5.996 -11.040 1.00 0.00 H new ATOM 0 HA ALA A 25 2.836 -3.378 -11.052 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.548 -2.736 -11.630 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.055 -4.187 -12.527 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.039 -4.341 -11.132 1.00 0.00 H new ATOM 412 N SER A 26 2.379 -2.244 -8.865 1.00 0.00 N ATOM 413 CA SER A 26 2.387 -1.753 -7.483 1.00 0.00 C ATOM 414 C SER A 26 2.283 -0.234 -7.358 1.00 0.00 C ATOM 415 O SER A 26 2.921 0.483 -8.127 1.00 0.00 O ATOM 416 CB SER A 26 3.710 -2.203 -6.852 1.00 0.00 C ATOM 417 OG SER A 26 3.798 -3.617 -6.753 1.00 0.00 O ATOM 0 H SER A 26 2.886 -1.653 -9.524 1.00 0.00 H new ATOM 0 HA SER A 26 1.508 -2.161 -6.983 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.542 -1.829 -7.449 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.806 -1.763 -5.859 1.00 0.00 H new ATOM 0 HG SER A 26 4.019 -3.993 -7.630 1.00 0.00 H new ATOM 423 N GLN A 27 1.534 0.247 -6.353 1.00 0.00 N ATOM 424 CA GLN A 27 1.471 1.668 -5.968 1.00 0.00 C ATOM 425 C GLN A 27 1.143 1.851 -4.473 1.00 0.00 C ATOM 426 O GLN A 27 0.665 0.937 -3.801 1.00 0.00 O ATOM 427 CB GLN A 27 0.386 2.416 -6.771 1.00 0.00 C ATOM 428 CG GLN A 27 0.565 2.450 -8.297 1.00 0.00 C ATOM 429 CD GLN A 27 -0.462 3.348 -8.986 1.00 0.00 C ATOM 430 OE1 GLN A 27 -1.546 3.605 -8.486 1.00 0.00 O ATOM 431 NE2 GLN A 27 -0.160 3.862 -10.162 1.00 0.00 N ATOM 0 H GLN A 27 0.944 -0.351 -5.774 1.00 0.00 H new ATOM 0 HA GLN A 27 2.459 2.076 -6.181 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.578 1.958 -6.551 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.341 3.443 -6.410 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.569 2.803 -8.534 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.481 1.438 -8.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.742 3.656 -10.592 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.828 4.465 -10.642 1.00 0.00 H new ATOM 440 N PHE A 28 1.318 3.085 -3.978 1.00 0.00 N ATOM 441 CA PHE A 28 0.871 3.544 -2.652 1.00 0.00 C ATOM 442 C PHE A 28 -0.645 3.853 -2.600 1.00 0.00 C ATOM 443 O PHE A 28 -1.157 4.360 -1.595 1.00 0.00 O ATOM 444 CB PHE A 28 1.699 4.772 -2.249 1.00 0.00 C ATOM 445 CG PHE A 28 3.185 4.486 -2.147 1.00 0.00 C ATOM 446 CD1 PHE A 28 3.665 3.680 -1.099 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.080 4.988 -3.109 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.035 3.380 -1.010 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.453 4.688 -3.019 1.00 0.00 C ATOM 450 CZ PHE A 28 5.932 3.884 -1.969 1.00 0.00 C ATOM 0 H PHE A 28 1.791 3.817 -4.507 1.00 0.00 H new ATOM 0 HA PHE A 28 1.032 2.734 -1.941 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.538 5.566 -2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.341 5.144 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.979 3.291 -0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.714 5.604 -3.917 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.400 2.761 -0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.139 5.076 -3.757 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.985 3.654 -1.899 1.00 0.00 H new