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= 1.67 K(o=2.6,f=-5.5!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.961 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 2.4 (180deg=2.32) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.16 K(o=1.2,f=-0.063) USER MOD Single : A 15 THR OG1 : rot 15:sc= 1.25 USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 1.1 K(o=1.1,f=-4.4!) USER MOD Single : A 24 ASN : amide:sc= 0.786 K(o=0.79,f=-0.11) USER MOD Single : A 26 SER OG : rot 29:sc= 0.542 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.764 -8.585 -7.800 1.00 0.00 N ATOM 73 CA GLY A 5 -5.410 -9.126 -7.627 1.00 0.00 C ATOM 74 C GLY A 5 -4.398 -8.173 -6.979 1.00 0.00 C ATOM 75 O GLY A 5 -3.240 -8.553 -6.810 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.473 -10.029 -7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.029 -9.424 -8.604 1.00 0.00 H new ATOM 79 N TRP A 6 -4.803 -6.947 -6.631 1.00 0.00 N ATOM 80 CA TRP A 6 -3.981 -5.996 -5.882 1.00 0.00 C ATOM 81 C TRP A 6 -4.118 -6.242 -4.376 1.00 0.00 C ATOM 82 O TRP A 6 -5.209 -6.514 -3.879 1.00 0.00 O ATOM 83 CB TRP A 6 -4.377 -4.578 -6.285 1.00 0.00 C ATOM 84 CG TRP A 6 -4.076 -4.234 -7.713 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.845 -4.539 -8.778 1.00 0.00 C ATOM 86 CD2 TRP A 6 -2.906 -3.566 -8.261 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.274 -4.050 -9.933 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.069 -3.438 -9.673 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.693 -3.112 -7.711 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.102 -2.842 -10.495 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.699 -2.563 -8.534 1.00 0.00 C ATOM 92 CH2 TRP A 6 -0.906 -2.394 -9.913 1.00 0.00 C ATOM 0 H TRP A 6 -5.726 -6.584 -6.867 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.927 -6.133 -6.122 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.445 -4.448 -6.110 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.860 -3.871 -5.637 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.774 -5.087 -8.732 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.691 -4.131 -10.861 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.526 -3.187 -6.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.274 -2.730 -11.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.244 -2.264 -8.099 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.149 -1.922 -10.522 1.00 0.00 H new ATOM 103 N GLU A 7 -3.006 -6.135 -3.643 1.00 0.00 N ATOM 104 CA GLU A 7 -2.937 -6.557 -2.244 1.00 0.00 C ATOM 105 C GLU A 7 -1.944 -5.714 -1.416 1.00 0.00 C ATOM 106 O GLU A 7 -0.862 -5.380 -1.900 1.00 0.00 O ATOM 107 CB GLU A 7 -2.485 -8.023 -2.302 1.00 0.00 C ATOM 108 CG GLU A 7 -2.769 -8.837 -1.037 1.00 0.00 C ATOM 109 CD GLU A 7 -1.560 -9.696 -0.675 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.010 -10.381 -1.570 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.076 -9.551 0.472 1.00 0.00 O ATOM 0 H GLU A 7 -2.131 -5.754 -4.003 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.900 -6.427 -1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.978 -8.507 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.414 -8.050 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.007 -8.167 -0.211 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.641 -9.472 -1.194 1.00 0.00 H new ATOM 118 N LYS A 8 -2.293 -5.386 -0.159 1.00 0.00 N ATOM 119 CA LYS A 8 -1.472 -4.562 0.741 1.00 0.00 C ATOM 120 C LYS A 8 -0.077 -5.151 1.010 1.00 0.00 C ATOM 121 O LYS A 8 0.065 -6.303 1.430 1.00 0.00 O ATOM 122 CB LYS A 8 -2.240 -4.169 2.028 1.00 0.00 C ATOM 123 CG LYS A 8 -2.156 -5.044 3.300 1.00 0.00 C ATOM 124 CD LYS A 8 -3.159 -6.207 3.424 1.00 0.00 C ATOM 125 CE LYS A 8 -2.979 -7.382 2.455 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.659 -8.038 2.583 1.00 0.00 N ATOM 0 H LYS A 8 -3.169 -5.692 0.265 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.274 -3.631 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.908 -3.168 2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.294 -4.093 1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.150 -5.459 3.359 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.284 -4.394 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.106 -6.595 4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.163 -5.805 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.763 -8.117 2.634 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.104 -7.025 1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.643 -8.902 2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.915 -7.389 2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.489 -8.284 3.579 1.00 0.00 H new ATOM 140 N ARG A 9 0.969 -4.365 0.764 1.00 0.00 N ATOM 141 CA ARG A 9 2.370 -4.760 0.813 1.00 0.00 C ATOM 142 C ARG A 9 3.232 -3.646 1.419 1.00 0.00 C ATOM 143 O ARG A 9 2.918 -2.465 1.291 1.00 0.00 O ATOM 144 CB ARG A 9 2.735 -5.042 -0.647 1.00 0.00 C ATOM 145 CG ARG A 9 4.041 -5.798 -0.854 1.00 0.00 C ATOM 146 CD ARG A 9 3.993 -7.270 -0.421 1.00 0.00 C ATOM 147 NE ARG A 9 3.180 -8.111 -1.326 1.00 0.00 N ATOM 148 CZ ARG A 9 2.011 -8.691 -1.072 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.274 -8.387 -0.033 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.548 -9.610 -1.884 1.00 0.00 N ATOM 0 H ARG A 9 0.853 -3.383 0.512 1.00 0.00 H new ATOM 0 HA ARG A 9 2.543 -5.630 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.927 -5.613 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.795 -4.093 -1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.312 -5.750 -1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.832 -5.293 -0.299 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.008 -7.665 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.586 -7.333 0.588 1.00 0.00 H new ATOM 0 HE ARG A 9 3.563 -8.265 -2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.590 -7.676 0.626 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.384 -8.862 0.117 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.084 -9.879 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.651 -10.056 -1.691 1.00 0.00 H new ATOM 164 N MET A 10 4.325 -4.026 2.080 1.00 0.00 N ATOM 165 CA MET A 10 5.195 -3.105 2.813 1.00 0.00 C ATOM 166 C MET A 10 6.341 -2.613 1.924 1.00 0.00 C ATOM 167 O MET A 10 7.082 -3.405 1.343 1.00 0.00 O ATOM 168 CB MET A 10 5.737 -3.784 4.082 1.00 0.00 C ATOM 169 CG MET A 10 4.660 -3.980 5.162 1.00 0.00 C ATOM 170 SD MET A 10 3.371 -5.212 4.811 1.00 0.00 S ATOM 171 CE MET A 10 2.314 -4.964 6.261 1.00 0.00 C ATOM 0 H MET A 10 4.636 -4.996 2.122 1.00 0.00 H new ATOM 0 HA MET A 10 4.608 -2.236 3.110 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.160 -4.753 3.817 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.549 -3.183 4.491 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.156 -4.261 6.091 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.175 -3.020 5.338 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.464 -5.644 6.212 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.887 -5.163 7.167 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.955 -3.935 6.278 1.00 0.00 H new ATOM 181 N PHE A 11 6.487 -1.290 1.826 1.00 0.00 N ATOM 182 CA PHE A 11 7.624 -0.615 1.211 1.00 0.00 C ATOM 183 C PHE A 11 8.719 -0.414 2.268 1.00 0.00 C ATOM 184 O PHE A 11 8.498 0.265 3.275 1.00 0.00 O ATOM 185 CB PHE A 11 7.161 0.723 0.621 1.00 0.00 C ATOM 186 CG PHE A 11 8.210 1.429 -0.217 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.652 0.842 -1.419 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.723 2.678 0.180 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.613 1.495 -2.212 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.672 3.337 -0.622 1.00 0.00 C ATOM 191 CZ PHE A 11 10.121 2.743 -1.813 1.00 0.00 C ATOM 0 H PHE A 11 5.790 -0.639 2.187 1.00 0.00 H new ATOM 0 HA PHE A 11 8.035 -1.218 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.277 0.550 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 11 6.859 1.381 1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.252 -0.111 -1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.388 3.131 1.101 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.960 1.038 -3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.056 4.301 -0.322 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.857 3.246 -2.423 1.00 0.00 H new ATOM 201 N ALA A 12 9.894 -1.014 2.044 1.00 0.00 N ATOM 202 CA ALA A 12 10.984 -1.118 3.020 1.00 0.00 C ATOM 203 C ALA A 12 11.525 0.219 3.568 1.00 0.00 C ATOM 204 O ALA A 12 12.150 0.225 4.625 1.00 0.00 O ATOM 205 CB ALA A 12 12.110 -1.946 2.390 1.00 0.00 C ATOM 0 H ALA A 12 10.119 -1.454 1.152 1.00 0.00 H new ATOM 0 HA ALA A 12 10.566 -1.604 3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.934 -2.038 3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 12 11.735 -2.938 2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.463 -1.451 1.485 1.00 0.00 H new ATOM 211 N ASN A 13 11.259 1.351 2.903 1.00 0.00 N ATOM 212 CA ASN A 13 11.582 2.685 3.424 1.00 0.00 C ATOM 213 C ASN A 13 10.639 3.134 4.570 1.00 0.00 C ATOM 214 O ASN A 13 10.877 4.183 5.169 1.00 0.00 O ATOM 215 CB ASN A 13 11.571 3.682 2.247 1.00 0.00 C ATOM 216 CG ASN A 13 12.546 4.845 2.399 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.350 5.114 1.521 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.511 5.570 3.498 1.00 0.00 N ATOM 0 H ASN A 13 10.813 1.367 1.986 1.00 0.00 H new ATOM 0 HA ASN A 13 12.574 2.653 3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.806 3.144 1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.563 4.081 2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.154 6.353 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.841 5.348 4.234 1.00 0.00 H new ATOM 225 N GLY A 14 9.571 2.376 4.863 1.00 0.00 N ATOM 226 CA GLY A 14 8.587 2.679 5.903 1.00 0.00 C ATOM 227 C GLY A 14 7.284 3.215 5.314 1.00 0.00 C ATOM 228 O GLY A 14 6.944 4.384 5.492 1.00 0.00 O ATOM 0 H GLY A 14 9.366 1.510 4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.381 1.778 6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.003 3.413 6.593 1.00 0.00 H new ATOM 232 N THR A 15 6.557 2.385 4.557 1.00 0.00 N ATOM 233 CA THR A 15 5.253 2.734 3.962 1.00 0.00 C ATOM 234 C THR A 15 4.487 1.455 3.594 1.00 0.00 C ATOM 235 O THR A 15 5.076 0.377 3.539 1.00 0.00 O ATOM 236 CB THR A 15 5.510 3.675 2.759 1.00 0.00 C ATOM 237 OG1 THR A 15 5.684 4.971 3.281 1.00 0.00 O ATOM 238 CG2 THR A 15 4.435 3.786 1.675 1.00 0.00 C ATOM 0 H THR A 15 6.859 1.436 4.335 1.00 0.00 H new ATOM 0 HA THR A 15 4.617 3.267 4.669 1.00 0.00 H new ATOM 0 HB THR A 15 6.367 3.231 2.253 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.837 4.917 4.247 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.766 4.482 0.905 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.265 2.806 1.229 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.508 4.149 2.118 1.00 0.00 H new ATOM 246 N VAL A 16 3.181 1.562 3.326 1.00 0.00 N ATOM 247 CA VAL A 16 2.365 0.482 2.757 1.00 0.00 C ATOM 248 C VAL A 16 1.815 0.927 1.408 1.00 0.00 C ATOM 249 O VAL A 16 1.361 2.060 1.247 1.00 0.00 O ATOM 250 CB VAL A 16 1.265 0.008 3.733 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.070 -0.692 3.064 1.00 0.00 C ATOM 252 CG2 VAL A 16 1.889 -1.001 4.703 1.00 0.00 C ATOM 0 H VAL A 16 2.652 2.416 3.501 1.00 0.00 H new ATOM 0 HA VAL A 16 2.993 -0.394 2.595 1.00 0.00 H new ATOM 0 HB VAL A 16 0.884 0.907 4.216 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.651 -0.989 3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.406 -0.008 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.419 -1.576 2.530 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.130 -1.350 5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.283 -1.849 4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.698 -0.523 5.255 1.00 0.00 H new ATOM 262 N TYR A 17 1.877 0.005 0.451 1.00 0.00 N ATOM 263 CA TYR A 17 1.446 0.159 -0.933 1.00 0.00 C ATOM 264 C TYR A 17 0.636 -1.069 -1.367 1.00 0.00 C ATOM 265 O TYR A 17 0.446 -2.004 -0.590 1.00 0.00 O ATOM 266 CB TYR A 17 2.680 0.391 -1.821 1.00 0.00 C ATOM 267 CG TYR A 17 3.495 -0.847 -2.178 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.472 -1.332 -1.290 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.296 -1.497 -3.414 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.287 -2.422 -1.648 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.102 -2.589 -3.779 1.00 0.00 C ATOM 272 CZ TYR A 17 5.112 -3.044 -2.905 1.00 0.00 C ATOM 273 OH TYR A 17 5.897 -4.093 -3.268 1.00 0.00 O ATOM 0 H TYR A 17 2.253 -0.926 0.634 1.00 0.00 H new ATOM 0 HA TYR A 17 0.792 1.025 -1.035 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.352 0.864 -2.747 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.337 1.100 -1.317 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.598 -0.864 -0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.521 -1.154 -4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.043 -2.782 -0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.948 -3.080 -4.729 1.00 0.00 H new ATOM 0 HH TYR A 17 6.168 -4.591 -2.469 1.00 0.00 H new ATOM 283 N TYR A 18 0.168 -1.078 -2.614 1.00 0.00 N ATOM 284 CA TYR A 18 -0.622 -2.160 -3.185 1.00 0.00 C ATOM 285 C TYR A 18 0.134 -2.853 -4.311 1.00 0.00 C ATOM 286 O TYR A 18 0.545 -2.240 -5.293 1.00 0.00 O ATOM 287 CB TYR A 18 -2.016 -1.645 -3.566 1.00 0.00 C ATOM 288 CG TYR A 18 -2.869 -1.575 -2.319 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.598 -0.594 -1.347 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.784 -2.606 -2.040 1.00 0.00 C ATOM 291 CE1 TYR A 18 -3.153 -0.715 -0.065 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.439 -2.656 -0.798 1.00 0.00 C ATOM 293 CZ TYR A 18 -4.103 -1.722 0.203 1.00 0.00 C ATOM 294 OH TYR A 18 -4.698 -1.788 1.420 1.00 0.00 O ATOM 0 H TYR A 18 0.333 -0.313 -3.268 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.785 -2.939 -2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.941 -0.660 -4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.475 -2.307 -4.300 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.966 0.248 -1.587 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.984 -3.363 -2.784 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.852 -0.036 0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.195 -3.405 -0.611 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.327 -2.539 1.436 1.00 0.00 H new ATOM 304 N PHE A 19 0.332 -4.155 -4.135 1.00 0.00 N ATOM 305 CA PHE A 19 1.115 -5.027 -4.996 1.00 0.00 C ATOM 306 C PHE A 19 0.162 -5.969 -5.727 1.00 0.00 C ATOM 307 O PHE A 19 -0.637 -6.659 -5.094 1.00 0.00 O ATOM 308 CB PHE A 19 2.094 -5.784 -4.093 1.00 0.00 C ATOM 309 CG PHE A 19 2.884 -6.897 -4.750 1.00 0.00 C ATOM 310 CD1 PHE A 19 2.351 -8.199 -4.835 1.00 0.00 C ATOM 311 CD2 PHE A 19 4.180 -6.641 -5.234 1.00 0.00 C ATOM 312 CE1 PHE A 19 3.113 -9.237 -5.402 1.00 0.00 C ATOM 313 CE2 PHE A 19 4.935 -7.677 -5.807 1.00 0.00 C ATOM 314 CZ PHE A 19 4.397 -8.971 -5.907 1.00 0.00 C ATOM 0 H PHE A 19 -0.073 -4.655 -3.344 1.00 0.00 H new ATOM 0 HA PHE A 19 1.678 -4.477 -5.751 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.798 -5.066 -3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.534 -6.207 -3.259 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.357 -8.400 -4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.595 -5.646 -5.165 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.711 -10.238 -5.449 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.932 -7.479 -6.172 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.970 -9.760 -6.371 1.00 0.00 H new ATOM 324 N ASN A 20 0.217 -5.978 -7.059 1.00 0.00 N ATOM 325 CA ASN A 20 -0.580 -6.893 -7.860 1.00 0.00 C ATOM 326 C ASN A 20 0.051 -8.290 -7.864 1.00 0.00 C ATOM 327 O ASN A 20 0.977 -8.560 -8.631 1.00 0.00 O ATOM 328 CB ASN A 20 -0.762 -6.333 -9.269 1.00 0.00 C ATOM 329 CG ASN A 20 -1.718 -7.212 -10.050 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.294 -8.173 -10.679 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.009 -6.952 -9.995 1.00 0.00 N ATOM 0 H ASN A 20 0.812 -5.355 -7.605 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.572 -6.993 -7.418 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.148 -5.315 -9.219 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.201 -6.284 -9.778 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.672 -7.556 -10.481 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.345 -6.147 -9.466 1.00 0.00 H new ATOM 338 N HIS A 21 -0.461 -9.203 -7.034 1.00 0.00 N ATOM 339 CA HIS A 21 0.082 -10.559 -6.920 1.00 0.00 C ATOM 340 C HIS A 21 -0.208 -11.477 -8.128 1.00 0.00 C ATOM 341 O HIS A 21 0.111 -12.661 -8.074 1.00 0.00 O ATOM 342 CB HIS A 21 -0.268 -11.160 -5.546 1.00 0.00 C ATOM 343 CG HIS A 21 -1.729 -11.262 -5.181 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.237 -11.084 -3.913 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.775 -11.591 -6.003 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.567 -11.274 -3.981 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.941 -11.584 -5.232 1.00 0.00 N ATOM 0 H HIS A 21 -1.260 -9.024 -6.425 1.00 0.00 H new ATOM 0 HA HIS A 21 1.168 -10.477 -6.965 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.161 -12.161 -5.498 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.229 -10.563 -4.781 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.703 -10.851 -3.076 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.710 -11.815 -7.057 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.242 -11.189 -3.142 1.00 0.00 H new ATOM 355 N ILE A 22 -0.771 -10.942 -9.224 1.00 0.00 N ATOM 356 CA ILE A 22 -0.907 -11.638 -10.513 1.00 0.00 C ATOM 357 C ILE A 22 0.225 -11.216 -11.482 1.00 0.00 C ATOM 358 O ILE A 22 0.532 -11.948 -12.419 1.00 0.00 O ATOM 359 CB ILE A 22 -2.327 -11.398 -11.107 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.435 -11.696 -10.061 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.553 -12.246 -12.375 1.00 0.00 C ATOM 362 CD1 ILE A 22 -4.875 -11.470 -10.543 1.00 0.00 C ATOM 0 H ILE A 22 -1.151 -9.996 -9.238 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.802 -12.712 -10.357 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.387 -10.345 -11.381 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.337 -12.732 -9.738 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.261 -11.071 -9.185 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.553 -12.057 -12.766 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.812 -11.979 -13.128 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.454 -13.303 -12.128 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.570 -11.707 -9.737 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.001 -10.428 -10.836 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.078 -12.115 -11.398 1.00 0.00 H new ATOM 374 N THR A 23 0.877 -10.061 -11.255 1.00 0.00 N ATOM 375 CA THR A 23 1.819 -9.443 -12.214 1.00 0.00 C ATOM 376 C THR A 23 3.085 -8.826 -11.609 1.00 0.00 C ATOM 377 O THR A 23 3.966 -8.434 -12.371 1.00 0.00 O ATOM 378 CB THR A 23 1.128 -8.312 -12.995 1.00 0.00 C ATOM 379 OG1 THR A 23 0.717 -7.321 -12.081 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.084 -8.763 -13.812 1.00 0.00 C ATOM 0 H THR A 23 0.766 -9.524 -10.395 1.00 0.00 H new ATOM 0 HA THR A 23 2.122 -10.283 -12.839 1.00 0.00 H new ATOM 0 HB THR A 23 1.859 -7.936 -13.711 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.252 -7.743 -11.329 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.512 -7.906 -14.331 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.227 -9.511 -14.541 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.832 -9.194 -13.146 1.00 0.00 H new ATOM 388 N ASN A 24 3.186 -8.697 -10.278 1.00 0.00 N ATOM 389 CA ASN A 24 4.232 -7.941 -9.577 1.00 0.00 C ATOM 390 C ASN A 24 4.162 -6.409 -9.833 1.00 0.00 C ATOM 391 O ASN A 24 5.097 -5.691 -9.472 1.00 0.00 O ATOM 392 CB ASN A 24 5.608 -8.596 -9.861 1.00 0.00 C ATOM 393 CG ASN A 24 6.654 -8.416 -8.768 1.00 0.00 C ATOM 394 OD1 ASN A 24 7.067 -9.363 -8.118 1.00 0.00 O ATOM 395 ND2 ASN A 24 7.114 -7.208 -8.530 1.00 0.00 N ATOM 0 H ASN A 24 2.519 -9.131 -9.640 1.00 0.00 H new ATOM 0 HA ASN A 24 4.062 -8.004 -8.502 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.457 -9.663 -10.024 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.003 -8.184 -10.790 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.815 -7.063 -7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.770 -6.415 -9.072 1.00 0.00 H new ATOM 402 N ALA A 25 3.084 -5.878 -10.438 1.00 0.00 N ATOM 403 CA ALA A 25 2.898 -4.425 -10.550 1.00 0.00 C ATOM 404 C ALA A 25 2.656 -3.745 -9.179 1.00 0.00 C ATOM 405 O ALA A 25 2.232 -4.393 -8.219 1.00 0.00 O ATOM 406 CB ALA A 25 1.755 -4.145 -11.533 1.00 0.00 C ATOM 0 H ALA A 25 2.335 -6.431 -10.853 1.00 0.00 H new ATOM 0 HA ALA A 25 3.821 -3.987 -10.931 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.608 -3.069 -11.624 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.005 -4.561 -12.509 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.838 -4.606 -11.166 1.00 0.00 H new ATOM 412 N SER A 26 2.885 -2.425 -9.096 1.00 0.00 N ATOM 413 CA SER A 26 2.868 -1.647 -7.843 1.00 0.00 C ATOM 414 C SER A 26 2.068 -0.341 -7.946 1.00 0.00 C ATOM 415 O SER A 26 2.351 0.488 -8.813 1.00 0.00 O ATOM 416 CB SER A 26 4.298 -1.297 -7.426 1.00 0.00 C ATOM 417 OG SER A 26 4.889 -0.461 -8.405 1.00 0.00 O ATOM 0 H SER A 26 3.092 -1.854 -9.916 1.00 0.00 H new ATOM 0 HA SER A 26 2.380 -2.281 -7.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.292 -0.794 -6.459 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.886 -2.207 -7.308 1.00 0.00 H new ATOM 0 HG SER A 26 4.191 0.060 -8.854 1.00 0.00 H new ATOM 423 N GLN A 27 1.141 -0.136 -7.006 1.00 0.00 N ATOM 424 CA GLN A 27 0.262 1.021 -6.856 1.00 0.00 C ATOM 425 C GLN A 27 0.515 1.638 -5.473 1.00 0.00 C ATOM 426 O GLN A 27 0.282 0.989 -4.456 1.00 0.00 O ATOM 427 CB GLN A 27 -1.205 0.547 -7.014 1.00 0.00 C ATOM 428 CG GLN A 27 -2.250 1.620 -6.658 1.00 0.00 C ATOM 429 CD GLN A 27 -3.698 1.125 -6.726 1.00 0.00 C ATOM 430 OE1 GLN A 27 -4.196 0.717 -7.770 1.00 0.00 O ATOM 431 NE2 GLN A 27 -4.456 1.232 -5.647 1.00 0.00 N ATOM 0 H GLN A 27 0.975 -0.829 -6.276 1.00 0.00 H new ATOM 0 HA GLN A 27 0.458 1.779 -7.614 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.364 0.227 -8.044 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.365 -0.326 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.049 1.988 -5.652 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.133 2.465 -7.336 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.054 1.570 -4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.443 0.976 -5.689 1.00 0.00 H new ATOM 440 N PHE A 28 0.940 2.903 -5.420 1.00 0.00 N ATOM 441 CA PHE A 28 1.087 3.631 -4.149 1.00 0.00 C ATOM 442 C PHE A 28 -0.194 4.361 -3.715 1.00 0.00 C ATOM 443 O PHE A 28 -0.268 4.856 -2.592 1.00 0.00 O ATOM 444 CB PHE A 28 2.316 4.545 -4.217 1.00 0.00 C ATOM 445 CG PHE A 28 3.612 3.763 -4.092 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.102 3.431 -2.814 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.302 3.322 -5.238 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.287 2.687 -2.680 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.480 2.565 -5.104 1.00 0.00 C ATOM 450 CZ PHE A 28 5.976 2.253 -3.825 1.00 0.00 C ATOM 0 H PHE A 28 1.190 3.449 -6.244 1.00 0.00 H new ATOM 0 HA PHE A 28 1.254 2.901 -3.357 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.311 5.090 -5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.261 5.287 -3.420 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.565 3.750 -1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.926 3.565 -6.221 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.668 2.449 -1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.004 2.223 -5.984 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.886 1.680 -3.723 1.00 0.00 H new