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= 2.34 K(o=3.4,f=-7.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -43:sc= 1.05 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 160:sc= 0.866 (180deg=-0.127) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.779 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.272 K(o=0.27,f=-2.9!) USER MOD Single : A 15 THR OG1 : rot -6:sc= 1.15 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 0.782 K(o=0.78,f=-5.1!) USER MOD Single : A 24 ASN : amide:sc= 0.287 X(o=0.29,f=0) USER MOD Single : A 26 SER OG : rot -0:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 0.139 K(o=0.14,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.205 -9.763 -6.652 1.00 0.00 N ATOM 73 CA GLY A 5 -4.759 -9.972 -6.615 1.00 0.00 C ATOM 74 C GLY A 5 -3.954 -8.896 -5.880 1.00 0.00 C ATOM 75 O GLY A 5 -2.729 -8.995 -5.864 1.00 0.00 O ATOM 0 HA2 GLY A 5 -4.561 -10.934 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.393 -10.038 -7.640 1.00 0.00 H new ATOM 79 N TRP A 6 -4.581 -7.860 -5.306 1.00 0.00 N ATOM 80 CA TRP A 6 -3.849 -6.831 -4.561 1.00 0.00 C ATOM 81 C TRP A 6 -3.526 -7.264 -3.126 1.00 0.00 C ATOM 82 O TRP A 6 -4.280 -7.994 -2.487 1.00 0.00 O ATOM 83 CB TRP A 6 -4.604 -5.505 -4.584 1.00 0.00 C ATOM 84 CG TRP A 6 -4.600 -4.817 -5.917 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.458 -5.062 -6.931 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.683 -3.794 -6.412 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.165 -4.240 -8.001 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.072 -3.442 -7.740 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.549 -3.145 -5.884 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.377 -2.493 -8.503 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.852 -2.181 -6.637 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.258 -1.854 -7.943 1.00 0.00 C ATOM 0 H TRP A 6 -5.590 -7.714 -5.344 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.893 -6.690 -5.065 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.636 -5.683 -4.283 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.166 -4.838 -3.842 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.254 -5.792 -6.908 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.691 -4.225 -8.875 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.210 -3.390 -4.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.697 -2.257 -9.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.994 -1.686 -6.206 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.713 -1.116 -8.512 1.00 0.00 H new ATOM 103 N GLU A 7 -2.393 -6.774 -2.622 1.00 0.00 N ATOM 104 CA GLU A 7 -1.779 -7.171 -1.359 1.00 0.00 C ATOM 105 C GLU A 7 -1.030 -5.978 -0.742 1.00 0.00 C ATOM 106 O GLU A 7 -0.313 -5.263 -1.444 1.00 0.00 O ATOM 107 CB GLU A 7 -0.806 -8.313 -1.675 1.00 0.00 C ATOM 108 CG GLU A 7 -0.401 -9.125 -0.441 1.00 0.00 C ATOM 109 CD GLU A 7 0.801 -10.014 -0.767 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.868 -10.568 -1.891 1.00 0.00 O ATOM 111 OE2 GLU A 7 1.760 -10.032 0.029 1.00 0.00 O ATOM 0 H GLU A 7 -1.855 -6.056 -3.107 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.531 -7.496 -0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.265 -8.980 -2.405 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.090 -7.900 -2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.154 -8.453 0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.238 -9.739 -0.110 1.00 0.00 H new ATOM 118 N LYS A 8 -1.175 -5.753 0.570 1.00 0.00 N ATOM 119 CA LYS A 8 -0.434 -4.727 1.306 1.00 0.00 C ATOM 120 C LYS A 8 1.039 -5.130 1.455 1.00 0.00 C ATOM 121 O LYS A 8 1.345 -6.265 1.815 1.00 0.00 O ATOM 122 CB LYS A 8 -1.105 -4.526 2.672 1.00 0.00 C ATOM 123 CG LYS A 8 -0.494 -3.344 3.437 1.00 0.00 C ATOM 124 CD LYS A 8 -1.337 -3.020 4.680 1.00 0.00 C ATOM 125 CE LYS A 8 -0.760 -1.855 5.490 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.688 -0.612 4.689 1.00 0.00 N ATOM 0 H LYS A 8 -1.818 -6.286 1.155 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.453 -3.785 0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.172 -4.356 2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.003 -5.435 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.527 -3.583 3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.441 -2.470 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.354 -2.776 4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.399 -3.904 5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.378 -1.684 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.237 -2.117 5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.624 0.208 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.152 -0.642 4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.542 -0.528 4.101 1.00 0.00 H new ATOM 140 N ARG A 9 1.944 -4.182 1.205 1.00 0.00 N ATOM 141 CA ARG A 9 3.402 -4.360 1.255 1.00 0.00 C ATOM 142 C ARG A 9 4.090 -3.144 1.888 1.00 0.00 C ATOM 143 O ARG A 9 3.468 -2.110 2.137 1.00 0.00 O ATOM 144 CB ARG A 9 3.928 -4.584 -0.175 1.00 0.00 C ATOM 145 CG ARG A 9 3.476 -5.873 -0.870 1.00 0.00 C ATOM 146 CD ARG A 9 4.039 -7.145 -0.224 1.00 0.00 C ATOM 147 NE ARG A 9 3.602 -8.352 -0.947 1.00 0.00 N ATOM 148 CZ ARG A 9 3.946 -8.785 -2.150 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.887 -8.200 -2.854 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.335 -9.814 -2.686 1.00 0.00 N ATOM 0 H ARG A 9 1.674 -3.231 0.952 1.00 0.00 H new ATOM 0 HA ARG A 9 3.630 -5.227 1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.620 -3.738 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.018 -4.576 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.387 -5.920 -0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.782 -5.840 -1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.128 -7.099 -0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.713 -7.203 0.815 1.00 0.00 H new ATOM 0 HE ARG A 9 2.936 -8.941 -0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.376 -7.388 -2.477 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.129 -8.557 -3.778 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.589 -10.287 -2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.606 -10.142 -3.613 1.00 0.00 H new ATOM 164 N MET A 10 5.402 -3.253 2.108 1.00 0.00 N ATOM 165 CA MET A 10 6.221 -2.159 2.622 1.00 0.00 C ATOM 166 C MET A 10 7.686 -2.308 2.210 1.00 0.00 C ATOM 167 O MET A 10 8.243 -3.403 2.190 1.00 0.00 O ATOM 168 CB MET A 10 6.083 -2.039 4.152 1.00 0.00 C ATOM 169 CG MET A 10 6.576 -3.263 4.933 1.00 0.00 C ATOM 170 SD MET A 10 6.311 -3.123 6.719 1.00 0.00 S ATOM 171 CE MET A 10 7.045 -4.690 7.254 1.00 0.00 C ATOM 0 H MET A 10 5.927 -4.110 1.933 1.00 0.00 H new ATOM 0 HA MET A 10 5.852 -1.236 2.176 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.638 -1.163 4.487 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.035 -1.865 4.397 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.064 -4.152 4.565 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.639 -3.405 4.740 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.970 -4.775 8.338 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.513 -5.519 6.787 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.094 -4.720 6.959 1.00 0.00 H new ATOM 181 N PHE A 11 8.289 -1.173 1.867 1.00 0.00 N ATOM 182 CA PHE A 11 9.711 -0.989 1.636 1.00 0.00 C ATOM 183 C PHE A 11 10.435 -0.935 2.983 1.00 0.00 C ATOM 184 O PHE A 11 10.105 -0.097 3.828 1.00 0.00 O ATOM 185 CB PHE A 11 9.909 0.331 0.875 1.00 0.00 C ATOM 186 CG PHE A 11 9.253 0.350 -0.491 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.837 -0.349 -1.566 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.036 1.033 -0.683 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.202 -0.371 -2.822 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.407 1.014 -1.939 1.00 0.00 C ATOM 191 CZ PHE A 11 7.987 0.309 -3.007 1.00 0.00 C ATOM 0 H PHE A 11 7.763 -0.309 1.736 1.00 0.00 H new ATOM 0 HA PHE A 11 10.116 -1.815 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.507 1.149 1.473 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.977 0.516 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.773 -0.869 -1.426 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.586 1.572 0.137 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.649 -0.911 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.476 1.542 -2.084 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.499 0.290 -3.970 1.00 0.00 H new ATOM 201 N ALA A 12 11.459 -1.781 3.165 1.00 0.00 N ATOM 202 CA ALA A 12 12.320 -1.774 4.354 1.00 0.00 C ATOM 203 C ALA A 12 13.012 -0.417 4.599 1.00 0.00 C ATOM 204 O ALA A 12 13.411 -0.118 5.721 1.00 0.00 O ATOM 205 CB ALA A 12 13.345 -2.905 4.218 1.00 0.00 C ATOM 0 H ALA A 12 11.714 -2.496 2.484 1.00 0.00 H new ATOM 0 HA ALA A 12 11.692 -1.936 5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.994 -2.915 5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.825 -3.860 4.141 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.946 -2.746 3.323 1.00 0.00 H new ATOM 211 N ASN A 13 13.089 0.432 3.565 1.00 0.00 N ATOM 212 CA ASN A 13 13.509 1.832 3.622 1.00 0.00 C ATOM 213 C ASN A 13 12.578 2.721 4.475 1.00 0.00 C ATOM 214 O ASN A 13 12.957 3.841 4.805 1.00 0.00 O ATOM 215 CB ASN A 13 13.575 2.380 2.183 1.00 0.00 C ATOM 216 CG ASN A 13 14.268 1.446 1.199 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.721 0.424 0.809 1.00 0.00 O ATOM 218 ND2 ASN A 13 15.477 1.757 0.779 1.00 0.00 N ATOM 0 H ASN A 13 12.846 0.142 2.618 1.00 0.00 H new ATOM 0 HA ASN A 13 14.485 1.862 4.106 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.562 2.575 1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.099 3.336 2.192 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.963 1.144 0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.927 2.611 1.108 1.00 0.00 H new ATOM 225 N GLY A 14 11.372 2.240 4.814 1.00 0.00 N ATOM 226 CA GLY A 14 10.390 2.934 5.645 1.00 0.00 C ATOM 227 C GLY A 14 9.253 3.557 4.833 1.00 0.00 C ATOM 228 O GLY A 14 9.028 4.764 4.914 1.00 0.00 O ATOM 0 H GLY A 14 11.047 1.324 4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.972 2.232 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.892 3.715 6.215 1.00 0.00 H new ATOM 232 N THR A 15 8.533 2.777 4.016 1.00 0.00 N ATOM 233 CA THR A 15 7.301 3.255 3.348 1.00 0.00 C ATOM 234 C THR A 15 6.364 2.092 3.017 1.00 0.00 C ATOM 235 O THR A 15 6.821 1.012 2.659 1.00 0.00 O ATOM 236 CB THR A 15 7.660 4.050 2.078 1.00 0.00 C ATOM 237 OG1 THR A 15 8.321 5.238 2.446 1.00 0.00 O ATOM 238 CG2 THR A 15 6.461 4.484 1.230 1.00 0.00 C ATOM 0 H THR A 15 8.777 1.811 3.798 1.00 0.00 H new ATOM 0 HA THR A 15 6.773 3.916 4.035 1.00 0.00 H new ATOM 0 HB THR A 15 8.270 3.369 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.306 5.332 3.421 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.813 5.037 0.359 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.909 3.603 0.903 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.807 5.122 1.824 1.00 0.00 H new ATOM 246 N VAL A 16 5.051 2.321 3.108 1.00 0.00 N ATOM 247 CA VAL A 16 3.997 1.338 2.803 1.00 0.00 C ATOM 248 C VAL A 16 3.505 1.499 1.361 1.00 0.00 C ATOM 249 O VAL A 16 3.453 2.614 0.845 1.00 0.00 O ATOM 250 CB VAL A 16 2.849 1.474 3.840 1.00 0.00 C ATOM 251 CG1 VAL A 16 1.421 1.573 3.278 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.902 0.287 4.807 1.00 0.00 C ATOM 0 H VAL A 16 4.676 3.222 3.405 1.00 0.00 H new ATOM 0 HA VAL A 16 4.402 0.329 2.881 1.00 0.00 H new ATOM 0 HB VAL A 16 3.035 2.433 4.323 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.712 1.664 4.101 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.343 2.449 2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.194 0.677 2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.098 0.377 5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.783 -0.642 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.862 0.281 5.323 1.00 0.00 H new ATOM 262 N TYR A 17 3.098 0.388 0.736 1.00 0.00 N ATOM 263 CA TYR A 17 2.406 0.392 -0.555 1.00 0.00 C ATOM 264 C TYR A 17 1.485 -0.831 -0.709 1.00 0.00 C ATOM 265 O TYR A 17 1.316 -1.630 0.216 1.00 0.00 O ATOM 266 CB TYR A 17 3.438 0.488 -1.694 1.00 0.00 C ATOM 267 CG TYR A 17 4.218 -0.779 -1.987 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.237 -1.195 -1.111 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.949 -1.520 -3.157 1.00 0.00 C ATOM 270 CE1 TYR A 17 6.011 -2.327 -1.413 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.733 -2.641 -3.473 1.00 0.00 C ATOM 272 CZ TYR A 17 5.767 -3.049 -2.603 1.00 0.00 C ATOM 273 OH TYR A 17 6.509 -4.150 -2.899 1.00 0.00 O ATOM 0 H TYR A 17 3.242 -0.547 1.117 1.00 0.00 H new ATOM 0 HA TYR A 17 1.758 1.267 -0.605 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.920 0.792 -2.604 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.146 1.280 -1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.425 -0.642 -0.203 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.140 -1.225 -3.809 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.791 -2.645 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.545 -3.192 -4.383 1.00 0.00 H new ATOM 0 HH TYR A 17 6.209 -4.527 -3.753 1.00 0.00 H new ATOM 283 N TYR A 18 0.893 -0.978 -1.894 1.00 0.00 N ATOM 284 CA TYR A 18 0.055 -2.101 -2.294 1.00 0.00 C ATOM 285 C TYR A 18 0.583 -2.666 -3.618 1.00 0.00 C ATOM 286 O TYR A 18 0.844 -1.911 -4.553 1.00 0.00 O ATOM 287 CB TYR A 18 -1.412 -1.649 -2.376 1.00 0.00 C ATOM 288 CG TYR A 18 -1.906 -1.106 -1.049 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.467 -1.976 -0.095 1.00 0.00 C ATOM 290 CD2 TYR A 18 -1.671 0.244 -0.718 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.729 -1.511 1.206 1.00 0.00 C ATOM 292 CE2 TYR A 18 -1.923 0.709 0.582 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.442 -0.172 1.555 1.00 0.00 C ATOM 294 OH TYR A 18 -2.662 0.275 2.824 1.00 0.00 O ATOM 0 H TYR A 18 0.991 -0.283 -2.634 1.00 0.00 H new ATOM 0 HA TYR A 18 0.095 -2.902 -1.555 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.514 -0.882 -3.144 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.036 -2.490 -2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.695 -2.997 -0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.295 0.924 -1.468 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.151 -2.180 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.720 1.739 0.837 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.408 1.219 2.887 1.00 0.00 H new ATOM 304 N PHE A 19 0.758 -3.987 -3.682 1.00 0.00 N ATOM 305 CA PHE A 19 1.289 -4.757 -4.811 1.00 0.00 C ATOM 306 C PHE A 19 0.202 -5.669 -5.373 1.00 0.00 C ATOM 307 O PHE A 19 -0.548 -6.268 -4.606 1.00 0.00 O ATOM 308 CB PHE A 19 2.465 -5.607 -4.309 1.00 0.00 C ATOM 309 CG PHE A 19 3.108 -6.533 -5.331 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.075 -6.035 -6.224 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.779 -7.903 -5.365 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.677 -6.880 -7.171 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.429 -8.760 -6.274 1.00 0.00 C ATOM 314 CZ PHE A 19 4.353 -8.247 -7.197 1.00 0.00 C ATOM 0 H PHE A 19 0.517 -4.589 -2.894 1.00 0.00 H new ATOM 0 HA PHE A 19 1.622 -4.081 -5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.233 -4.936 -3.923 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.118 -6.210 -3.470 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.357 -4.993 -6.181 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.029 -8.295 -4.694 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.388 -6.479 -7.878 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.215 -9.818 -6.261 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.813 -8.900 -7.924 1.00 0.00 H new ATOM 324 N ASN A 20 0.123 -5.806 -6.699 1.00 0.00 N ATOM 325 CA ASN A 20 -0.782 -6.754 -7.334 1.00 0.00 C ATOM 326 C ASN A 20 -0.051 -8.050 -7.715 1.00 0.00 C ATOM 327 O ASN A 20 0.605 -8.120 -8.753 1.00 0.00 O ATOM 328 CB ASN A 20 -1.467 -6.094 -8.529 1.00 0.00 C ATOM 329 CG ASN A 20 -2.531 -7.028 -9.071 1.00 0.00 C ATOM 330 OD1 ASN A 20 -2.231 -7.894 -9.880 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.754 -6.912 -8.600 1.00 0.00 N ATOM 0 H ASN A 20 0.684 -5.263 -7.356 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.558 -7.040 -6.624 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.916 -5.147 -8.229 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.735 -5.868 -9.304 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.483 -7.555 -8.909 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.973 -6.179 -7.926 1.00 0.00 H new ATOM 338 N HIS A 21 -0.189 -9.099 -6.903 1.00 0.00 N ATOM 339 CA HIS A 21 0.467 -10.388 -7.129 1.00 0.00 C ATOM 340 C HIS A 21 -0.126 -11.236 -8.269 1.00 0.00 C ATOM 341 O HIS A 21 0.337 -12.355 -8.472 1.00 0.00 O ATOM 342 CB HIS A 21 0.589 -11.150 -5.797 1.00 0.00 C ATOM 343 CG HIS A 21 -0.702 -11.513 -5.102 1.00 0.00 C ATOM 344 ND1 HIS A 21 -0.932 -11.363 -3.753 1.00 0.00 N ATOM 345 CD2 HIS A 21 -1.820 -12.087 -5.650 1.00 0.00 C ATOM 346 CE1 HIS A 21 -2.178 -11.801 -3.503 1.00 0.00 C ATOM 347 NE2 HIS A 21 -2.756 -12.256 -4.625 1.00 0.00 N ATOM 0 H HIS A 21 -0.765 -9.078 -6.061 1.00 0.00 H new ATOM 0 HA HIS A 21 1.468 -10.169 -7.500 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.147 -12.068 -5.980 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.185 -10.546 -5.113 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -0.276 -10.988 -3.068 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -1.954 -12.359 -6.686 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.650 -11.788 -2.531 1.00 0.00 H new ATOM 355 N ILE A 22 -1.108 -10.721 -9.030 1.00 0.00 N ATOM 356 CA ILE A 22 -1.613 -11.378 -10.249 1.00 0.00 C ATOM 357 C ILE A 22 -1.125 -10.693 -11.542 1.00 0.00 C ATOM 358 O ILE A 22 -1.337 -11.226 -12.629 1.00 0.00 O ATOM 359 CB ILE A 22 -3.148 -11.607 -10.136 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.537 -13.054 -10.506 1.00 0.00 C ATOM 361 CG2 ILE A 22 -4.014 -10.635 -10.953 1.00 0.00 C ATOM 362 CD1 ILE A 22 -3.138 -14.065 -9.422 1.00 0.00 C ATOM 0 H ILE A 22 -1.573 -9.839 -8.818 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.174 -12.373 -10.331 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.361 -11.410 -9.085 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.613 -13.107 -10.669 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.058 -13.326 -11.446 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.067 -10.876 -10.808 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.827 -9.614 -10.621 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.763 -10.725 -12.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.434 -15.067 -9.732 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.058 -14.035 -9.276 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.638 -13.812 -8.487 1.00 0.00 H new ATOM 374 N THR A 23 -0.426 -9.549 -11.437 1.00 0.00 N ATOM 375 CA THR A 23 0.108 -8.781 -12.583 1.00 0.00 C ATOM 376 C THR A 23 1.509 -8.190 -12.380 1.00 0.00 C ATOM 377 O THR A 23 2.173 -7.896 -13.373 1.00 0.00 O ATOM 378 CB THR A 23 -0.804 -7.594 -12.929 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.914 -6.755 -11.800 1.00 0.00 O ATOM 380 CG2 THR A 23 -2.208 -7.996 -13.378 1.00 0.00 C ATOM 0 H THR A 23 -0.211 -9.121 -10.536 1.00 0.00 H new ATOM 0 HA THR A 23 0.156 -9.525 -13.378 1.00 0.00 H new ATOM 0 HB THR A 23 -0.339 -7.085 -13.773 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.040 -7.302 -10.997 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.788 -7.101 -13.603 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.140 -8.619 -14.270 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.699 -8.555 -12.581 1.00 0.00 H new ATOM 388 N ASN A 24 1.968 -8.036 -11.128 1.00 0.00 N ATOM 389 CA ASN A 24 3.163 -7.316 -10.663 1.00 0.00 C ATOM 390 C ASN A 24 2.954 -5.787 -10.568 1.00 0.00 C ATOM 391 O ASN A 24 3.921 -5.068 -10.314 1.00 0.00 O ATOM 392 CB ASN A 24 4.443 -7.684 -11.444 1.00 0.00 C ATOM 393 CG ASN A 24 4.670 -9.181 -11.577 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.239 -9.823 -10.709 1.00 0.00 O ATOM 395 ND2 ASN A 24 4.227 -9.763 -12.674 1.00 0.00 N ATOM 0 H ASN A 24 1.465 -8.451 -10.344 1.00 0.00 H new ATOM 0 HA ASN A 24 3.322 -7.666 -9.643 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.389 -7.244 -12.440 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.303 -7.238 -10.945 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.358 -10.766 -12.808 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.754 -9.211 -13.389 1.00 0.00 H new ATOM 402 N ALA A 25 1.726 -5.269 -10.756 1.00 0.00 N ATOM 403 CA ALA A 25 1.450 -3.836 -10.587 1.00 0.00 C ATOM 404 C ALA A 25 1.653 -3.357 -9.131 1.00 0.00 C ATOM 405 O ALA A 25 1.843 -4.152 -8.204 1.00 0.00 O ATOM 406 CB ALA A 25 0.039 -3.525 -11.107 1.00 0.00 C ATOM 0 H ALA A 25 0.913 -5.823 -11.024 1.00 0.00 H new ATOM 0 HA ALA A 25 2.175 -3.276 -11.177 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.168 -2.462 -10.983 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.025 -3.786 -12.163 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.692 -4.106 -10.545 1.00 0.00 H new ATOM 412 N SER A 26 1.641 -2.040 -8.899 1.00 0.00 N ATOM 413 CA SER A 26 1.828 -1.444 -7.568 1.00 0.00 C ATOM 414 C SER A 26 1.277 -0.018 -7.491 1.00 0.00 C ATOM 415 O SER A 26 1.271 0.702 -8.488 1.00 0.00 O ATOM 416 CB SER A 26 3.313 -1.442 -7.192 1.00 0.00 C ATOM 417 OG SER A 26 3.703 -2.769 -6.917 1.00 0.00 O ATOM 0 H SER A 26 1.500 -1.349 -9.636 1.00 0.00 H new ATOM 0 HA SER A 26 1.268 -2.056 -6.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.910 -1.032 -8.007 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.483 -0.808 -6.322 1.00 0.00 H new ATOM 0 HG SER A 26 2.933 -3.366 -7.027 1.00 0.00 H new ATOM 423 N GLN A 27 0.829 0.381 -6.297 1.00 0.00 N ATOM 424 CA GLN A 27 0.367 1.731 -5.965 1.00 0.00 C ATOM 425 C GLN A 27 0.704 2.023 -4.493 1.00 0.00 C ATOM 426 O GLN A 27 0.631 1.130 -3.653 1.00 0.00 O ATOM 427 CB GLN A 27 -1.144 1.821 -6.262 1.00 0.00 C ATOM 428 CG GLN A 27 -1.832 3.134 -5.854 1.00 0.00 C ATOM 429 CD GLN A 27 -1.151 4.391 -6.387 1.00 0.00 C ATOM 430 OE1 GLN A 27 -0.382 5.038 -5.690 1.00 0.00 O ATOM 431 NE2 GLN A 27 -1.392 4.773 -7.627 1.00 0.00 N ATOM 0 H GLN A 27 0.776 -0.256 -5.502 1.00 0.00 H new ATOM 0 HA GLN A 27 0.867 2.488 -6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.294 1.672 -7.331 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.644 0.998 -5.752 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.863 3.116 -6.208 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.869 3.188 -4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.033 4.235 -8.211 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.937 5.606 -8.002 1.00 0.00 H new ATOM 440 N PHE A 28 1.098 3.260 -4.178 1.00 0.00 N ATOM 441 CA PHE A 28 1.445 3.692 -2.819 1.00 0.00 C ATOM 442 C PHE A 28 0.183 4.046 -2.019 1.00 0.00 C ATOM 443 O PHE A 28 0.059 3.662 -0.856 1.00 0.00 O ATOM 444 CB PHE A 28 2.405 4.891 -2.882 1.00 0.00 C ATOM 445 CG PHE A 28 3.876 4.547 -3.078 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.285 3.566 -4.006 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.855 5.221 -2.320 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.645 3.261 -4.166 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.219 4.924 -2.492 1.00 0.00 C ATOM 450 CZ PHE A 28 6.617 3.944 -3.416 1.00 0.00 C ATOM 0 H PHE A 28 1.187 4.003 -4.871 1.00 0.00 H new ATOM 0 HA PHE A 28 1.943 2.869 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.091 5.542 -3.698 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.304 5.463 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.546 3.046 -4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.556 5.971 -1.602 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.946 2.498 -4.869 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.962 5.451 -1.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.664 3.717 -3.549 1.00 0.00 H new