USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 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= 1.68 K(o=2.3,f=-7.2!) USER MOD Set 1.2: A 24 THR OG1 : rot -45:sc= 0.606 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.62 K(o=2.8,f=-9.8!) USER MOD Set 2.2: A 16 THR OG1 : rot 98:sc= 1.19 USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= -0.506 (180deg=-0.558) USER MOD Single : A 10 MET CE :methyl 171:sc= -0.0235 (180deg=-0.323) USER MOD Single : A 13 SER OG : rot 180:sc= 0.893 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= -0.24 K(o=-0.24,f=-2.5) USER MOD Single : A 25 ASN : amide:sc= 0.392 K(o=0.39,f=-0.53) USER MOD Single : A 27 SER OG : rot 25:sc= 0.498 USER MOD Single : A 28 GLN : amide:sc= 0.281 K(o=0.28,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.168 -9.033 -4.739 1.00 0.00 N ATOM 73 CA GLY A 5 -5.855 -9.354 -5.306 1.00 0.00 C ATOM 74 C GLY A 5 -4.820 -8.285 -4.956 1.00 0.00 C ATOM 75 O GLY A 5 -3.657 -8.636 -4.770 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.522 -10.322 -4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.937 -9.443 -6.389 1.00 0.00 H new ATOM 79 N TRP A 6 -5.203 -7.003 -4.826 1.00 0.00 N ATOM 80 CA TRP A 6 -4.291 -6.007 -4.265 1.00 0.00 C ATOM 81 C TRP A 6 -4.114 -6.256 -2.755 1.00 0.00 C ATOM 82 O TRP A 6 -5.094 -6.249 -2.014 1.00 0.00 O ATOM 83 CB TRP A 6 -4.851 -4.620 -4.541 1.00 0.00 C ATOM 84 CG TRP A 6 -4.772 -4.182 -5.968 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.766 -4.205 -6.881 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.649 -3.536 -6.622 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.332 -3.617 -8.052 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.031 -3.177 -7.947 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.341 -3.228 -6.213 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.150 -2.532 -8.830 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.449 -2.604 -7.093 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.844 -2.246 -8.395 1.00 0.00 C ATOM 0 H TRP A 6 -6.118 -6.643 -5.097 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.308 -6.085 -4.730 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.894 -4.596 -4.226 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.315 -3.898 -3.924 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.750 -4.620 -6.720 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.904 -3.520 -8.891 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.021 -3.475 -5.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.470 -2.261 -9.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.441 -2.394 -6.767 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.147 -1.754 -9.057 1.00 0.00 H new ATOM 103 N GLU A 7 -2.870 -6.431 -2.289 1.00 0.00 N ATOM 104 CA GLU A 7 -2.545 -6.752 -0.889 1.00 0.00 C ATOM 105 C GLU A 7 -1.297 -5.972 -0.424 1.00 0.00 C ATOM 106 O GLU A 7 -0.394 -5.699 -1.215 1.00 0.00 O ATOM 107 CB GLU A 7 -2.347 -8.280 -0.775 1.00 0.00 C ATOM 108 CG GLU A 7 -2.829 -8.902 0.545 1.00 0.00 C ATOM 109 CD GLU A 7 -1.969 -8.510 1.746 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.910 -9.147 1.969 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.307 -7.511 2.425 1.00 0.00 O ATOM 0 H GLU A 7 -2.045 -6.352 -2.884 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.361 -6.449 -0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.873 -8.762 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.287 -8.504 -0.899 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.859 -8.596 0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.832 -9.988 0.448 1.00 0.00 H new ATOM 118 N LYS A 8 -1.253 -5.601 0.862 1.00 0.00 N ATOM 119 CA LYS A 8 -0.245 -4.747 1.508 1.00 0.00 C ATOM 120 C LYS A 8 1.176 -5.320 1.399 1.00 0.00 C ATOM 121 O LYS A 8 1.404 -6.501 1.652 1.00 0.00 O ATOM 122 CB LYS A 8 -0.711 -4.465 2.959 1.00 0.00 C ATOM 123 CG LYS A 8 0.359 -4.211 4.041 1.00 0.00 C ATOM 124 CD LYS A 8 0.491 -5.338 5.092 1.00 0.00 C ATOM 125 CE LYS A 8 0.864 -6.744 4.582 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.306 -7.556 4.154 1.00 0.00 N ATOM 0 H LYS A 8 -1.966 -5.909 1.523 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.170 -3.795 0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.368 -3.596 2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.315 -5.312 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.324 -4.072 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.124 -3.279 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.243 -5.033 5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.457 -5.414 5.625 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.553 -6.645 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.396 -7.277 5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.021 -8.481 3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.946 -7.695 4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.812 -7.061 3.392 1.00 0.00 H new ATOM 140 N ARG A 9 2.156 -4.470 1.093 1.00 0.00 N ATOM 141 CA ARG A 9 3.604 -4.734 1.092 1.00 0.00 C ATOM 142 C ARG A 9 4.337 -3.507 1.663 1.00 0.00 C ATOM 143 O ARG A 9 3.713 -2.478 1.918 1.00 0.00 O ATOM 144 CB ARG A 9 4.071 -5.065 -0.341 1.00 0.00 C ATOM 145 CG ARG A 9 3.440 -6.315 -0.984 1.00 0.00 C ATOM 146 CD ARG A 9 3.786 -7.638 -0.286 1.00 0.00 C ATOM 147 NE ARG A 9 3.080 -8.783 -0.905 1.00 0.00 N ATOM 148 CZ ARG A 9 1.968 -9.374 -0.469 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.305 -8.920 0.562 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.497 -10.445 -1.061 1.00 0.00 N ATOM 0 H ARG A 9 1.950 -3.509 0.819 1.00 0.00 H new ATOM 0 HA ARG A 9 3.835 -5.594 1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.859 -4.207 -0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.153 -5.194 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.357 -6.196 -0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.761 -6.374 -2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.862 -7.805 -0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.520 -7.574 0.769 1.00 0.00 H new ATOM 0 HE ARG A 9 3.490 -9.161 -1.759 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.636 -8.091 1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.457 -9.394 0.872 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.983 -10.837 -1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.645 -10.886 -0.715 1.00 0.00 H new ATOM 164 N MET A 10 5.651 -3.609 1.884 1.00 0.00 N ATOM 165 CA MET A 10 6.436 -2.591 2.594 1.00 0.00 C ATOM 166 C MET A 10 7.748 -2.297 1.857 1.00 0.00 C ATOM 167 O MET A 10 8.465 -3.212 1.452 1.00 0.00 O ATOM 168 CB MET A 10 6.660 -3.089 4.029 1.00 0.00 C ATOM 169 CG MET A 10 7.211 -2.025 4.978 1.00 0.00 C ATOM 170 SD MET A 10 7.384 -2.672 6.665 1.00 0.00 S ATOM 171 CE MET A 10 7.801 -1.170 7.582 1.00 0.00 C ATOM 0 H MET A 10 6.206 -4.407 1.573 1.00 0.00 H new ATOM 0 HA MET A 10 5.900 -1.643 2.628 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.715 -3.460 4.425 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.350 -3.933 4.006 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.180 -1.680 4.617 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.547 -1.161 4.984 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.780 -1.379 8.652 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.798 -0.835 7.297 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.076 -0.390 7.351 1.00 0.00 H new ATOM 181 N PHE A 11 8.033 -1.013 1.624 1.00 0.00 N ATOM 182 CA PHE A 11 9.133 -0.553 0.780 1.00 0.00 C ATOM 183 C PHE A 11 10.489 -0.658 1.493 1.00 0.00 C ATOM 184 O PHE A 11 10.836 0.163 2.350 1.00 0.00 O ATOM 185 CB PHE A 11 8.835 0.871 0.290 1.00 0.00 C ATOM 186 CG PHE A 11 9.705 1.333 -0.864 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.992 1.848 -0.624 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.220 1.260 -2.184 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.784 2.306 -1.693 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.012 1.714 -3.254 1.00 0.00 C ATOM 191 CZ PHE A 11 11.292 2.241 -3.008 1.00 0.00 C ATOM 0 H PHE A 11 7.491 -0.249 2.027 1.00 0.00 H new ATOM 0 HA PHE A 11 9.210 -1.207 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.790 0.926 -0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.961 1.562 1.123 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.374 1.892 0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.237 0.854 -2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.769 2.707 -1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.637 1.658 -4.265 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.897 2.596 -3.829 1.00 0.00 H new ATOM 201 N ARG A 12 11.275 -1.673 1.108 1.00 0.00 N ATOM 202 CA ARG A 12 12.665 -1.884 1.535 1.00 0.00 C ATOM 203 C ARG A 12 13.464 -0.569 1.478 1.00 0.00 C ATOM 204 O ARG A 12 13.447 0.134 0.467 1.00 0.00 O ATOM 205 CB ARG A 12 13.261 -3.012 0.664 1.00 0.00 C ATOM 206 CG ARG A 12 14.772 -3.291 0.851 1.00 0.00 C ATOM 207 CD ARG A 12 15.595 -3.031 -0.424 1.00 0.00 C ATOM 208 NE ARG A 12 15.430 -1.642 -0.885 1.00 0.00 N ATOM 209 CZ ARG A 12 14.935 -1.219 -2.039 1.00 0.00 C ATOM 210 NH1 ARG A 12 14.962 -1.951 -3.129 1.00 0.00 N ATOM 211 NH2 ARG A 12 14.367 -0.043 -2.086 1.00 0.00 N ATOM 0 H ARG A 12 10.948 -2.396 0.467 1.00 0.00 H new ATOM 0 HA ARG A 12 12.713 -2.197 2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.714 -3.932 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.085 -2.766 -0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.154 -2.665 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.909 -4.327 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.649 -3.230 -0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.282 -3.718 -1.210 1.00 0.00 H new ATOM 0 HE ARG A 12 15.734 -0.916 -0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.375 -2.883 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.570 -1.587 -3.997 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.311 0.530 -1.244 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.980 0.302 -2.964 1.00 0.00 H new ATOM 225 N SER A 13 14.154 -0.260 2.583 1.00 0.00 N ATOM 226 CA SER A 13 15.056 0.887 2.812 1.00 0.00 C ATOM 227 C SER A 13 14.376 2.144 3.379 1.00 0.00 C ATOM 228 O SER A 13 15.093 3.069 3.747 1.00 0.00 O ATOM 229 CB SER A 13 15.905 1.258 1.583 1.00 0.00 C ATOM 230 OG SER A 13 16.548 0.115 1.046 1.00 0.00 O ATOM 0 H SER A 13 14.094 -0.852 3.411 1.00 0.00 H new ATOM 0 HA SER A 13 15.722 0.512 3.589 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.271 1.714 0.823 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.651 2.001 1.863 1.00 0.00 H new ATOM 0 HG SER A 13 17.080 0.375 0.265 1.00 0.00 H new ATOM 236 N ASN A 14 13.038 2.195 3.490 1.00 0.00 N ATOM 237 CA ASN A 14 12.357 3.278 4.226 1.00 0.00 C ATOM 238 C ASN A 14 11.089 2.849 4.992 1.00 0.00 C ATOM 239 O ASN A 14 10.696 3.531 5.934 1.00 0.00 O ATOM 240 CB ASN A 14 12.098 4.476 3.292 1.00 0.00 C ATOM 241 CG ASN A 14 11.133 4.199 2.151 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.073 3.609 2.322 1.00 0.00 O ATOM 243 ND2 ASN A 14 11.453 4.636 0.950 1.00 0.00 N ATOM 0 H ASN A 14 12.408 1.504 3.083 1.00 0.00 H new ATOM 0 HA ASN A 14 13.044 3.583 5.016 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.709 5.303 3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.049 4.804 2.873 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.819 4.483 0.166 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.335 5.128 0.804 1.00 0.00 H new ATOM 250 N GLY A 15 10.467 1.721 4.629 1.00 0.00 N ATOM 251 CA GLY A 15 9.324 1.143 5.334 1.00 0.00 C ATOM 252 C GLY A 15 7.960 1.662 4.874 1.00 0.00 C ATOM 253 O GLY A 15 6.956 1.338 5.503 1.00 0.00 O ATOM 0 H GLY A 15 10.754 1.174 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.347 0.060 5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.433 1.343 6.400 1.00 0.00 H new ATOM 257 N THR A 16 7.903 2.444 3.789 1.00 0.00 N ATOM 258 CA THR A 16 6.645 2.934 3.211 1.00 0.00 C ATOM 259 C THR A 16 5.741 1.757 2.855 1.00 0.00 C ATOM 260 O THR A 16 6.091 0.952 1.993 1.00 0.00 O ATOM 261 CB THR A 16 6.875 3.794 1.955 1.00 0.00 C ATOM 262 OG1 THR A 16 7.803 4.817 2.219 1.00 0.00 O ATOM 263 CG2 THR A 16 5.573 4.452 1.490 1.00 0.00 C ATOM 0 H THR A 16 8.733 2.756 3.284 1.00 0.00 H new ATOM 0 HA THR A 16 6.169 3.562 3.965 1.00 0.00 H new ATOM 0 HB THR A 16 7.252 3.129 1.178 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.690 4.542 1.907 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.766 5.053 0.601 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.840 3.681 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.185 5.091 2.283 1.00 0.00 H new ATOM 271 N VAL A 17 4.579 1.646 3.503 1.00 0.00 N ATOM 272 CA VAL A 17 3.621 0.587 3.168 1.00 0.00 C ATOM 273 C VAL A 17 2.838 0.994 1.918 1.00 0.00 C ATOM 274 O VAL A 17 2.415 2.144 1.762 1.00 0.00 O ATOM 275 CB VAL A 17 2.701 0.255 4.357 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.500 -0.631 3.992 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.508 -0.474 5.438 1.00 0.00 C ATOM 0 H VAL A 17 4.280 2.268 4.254 1.00 0.00 H new ATOM 0 HA VAL A 17 4.164 -0.332 2.949 1.00 0.00 H new ATOM 0 HB VAL A 17 2.310 1.211 4.705 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.902 -0.819 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.888 -0.125 3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.856 -1.579 3.588 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.858 -0.710 6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.917 -1.397 5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.323 0.165 5.777 1.00 0.00 H new ATOM 287 N TYR A 18 2.660 0.013 1.038 1.00 0.00 N ATOM 288 CA TYR A 18 2.070 0.122 -0.297 1.00 0.00 C ATOM 289 C TYR A 18 1.259 -1.151 -0.587 1.00 0.00 C ATOM 290 O TYR A 18 1.189 -2.021 0.279 1.00 0.00 O ATOM 291 CB TYR A 18 3.187 0.378 -1.328 1.00 0.00 C ATOM 292 CG TYR A 18 4.080 -0.797 -1.687 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.222 -1.090 -0.915 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.802 -1.556 -2.842 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.079 -2.141 -1.295 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.645 -2.617 -3.217 1.00 0.00 C ATOM 297 CZ TYR A 18 5.789 -2.909 -2.445 1.00 0.00 C ATOM 298 OH TYR A 18 6.599 -3.941 -2.801 1.00 0.00 O ATOM 0 H TYR A 18 2.942 -0.944 1.251 1.00 0.00 H new ATOM 0 HA TYR A 18 1.383 0.966 -0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.724 0.743 -2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.820 1.180 -0.949 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.440 -0.508 -0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.936 -1.321 -3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.958 -2.360 -0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.417 -3.206 -4.093 1.00 0.00 H new ATOM 0 HH TYR A 18 6.253 -4.363 -3.615 1.00 0.00 H new ATOM 308 N TYR A 19 0.632 -1.287 -1.758 1.00 0.00 N ATOM 309 CA TYR A 19 -0.086 -2.505 -2.146 1.00 0.00 C ATOM 310 C TYR A 19 0.422 -3.076 -3.477 1.00 0.00 C ATOM 311 O TYR A 19 0.861 -2.371 -4.388 1.00 0.00 O ATOM 312 CB TYR A 19 -1.608 -2.268 -2.174 1.00 0.00 C ATOM 313 CG TYR A 19 -2.342 -2.467 -0.851 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.995 -1.723 0.292 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.418 -3.372 -0.768 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.720 -1.865 1.488 1.00 0.00 C ATOM 317 CE2 TYR A 19 -4.153 -3.521 0.423 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.814 -2.751 1.555 1.00 0.00 C ATOM 319 OH TYR A 19 -4.566 -2.820 2.684 1.00 0.00 O ATOM 0 H TYR A 19 0.608 -0.554 -2.466 1.00 0.00 H new ATOM 0 HA TYR A 19 0.119 -3.257 -1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.791 -1.250 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.046 -2.938 -2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.163 -1.036 0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.684 -3.962 -1.633 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.437 -1.293 2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.973 -4.222 0.470 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.280 -3.480 2.561 1.00 0.00 H new ATOM 329 N PHE A 20 0.308 -4.398 -3.577 1.00 0.00 N ATOM 330 CA PHE A 20 0.778 -5.246 -4.663 1.00 0.00 C ATOM 331 C PHE A 20 -0.365 -6.151 -5.106 1.00 0.00 C ATOM 332 O PHE A 20 -0.943 -6.871 -4.289 1.00 0.00 O ATOM 333 CB PHE A 20 1.961 -6.071 -4.150 1.00 0.00 C ATOM 334 CG PHE A 20 2.505 -7.110 -5.111 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.387 -6.721 -6.136 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.169 -8.472 -4.956 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.957 -7.688 -6.981 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.749 -9.439 -5.798 1.00 0.00 C ATOM 339 CZ PHE A 20 3.647 -9.048 -6.805 1.00 0.00 C ATOM 0 H PHE A 20 -0.150 -4.942 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 20 1.102 -4.651 -5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.769 -5.388 -3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.658 -6.575 -3.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.626 -5.677 -6.273 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.467 -8.772 -4.192 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.634 -7.386 -7.767 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.503 -10.483 -5.670 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.099 -9.792 -7.444 1.00 0.00 H new ATOM 349 N ASN A 21 -0.713 -6.100 -6.388 1.00 0.00 N ATOM 350 CA ASN A 21 -1.692 -6.997 -6.974 1.00 0.00 C ATOM 351 C ASN A 21 -1.081 -8.389 -7.160 1.00 0.00 C ATOM 352 O ASN A 21 -0.420 -8.659 -8.161 1.00 0.00 O ATOM 353 CB ASN A 21 -2.222 -6.409 -8.279 1.00 0.00 C ATOM 354 CG ASN A 21 -3.390 -7.239 -8.762 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.189 -8.264 -9.397 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.611 -6.854 -8.450 1.00 0.00 N ATOM 0 H ASN A 21 -0.319 -5.431 -7.049 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.543 -7.108 -6.303 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.534 -5.376 -8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.434 -6.396 -9.032 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.412 -7.415 -8.739 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.755 -5.995 -7.919 1.00 0.00 H new ATOM 363 N HIS A 22 -1.334 -9.291 -6.211 1.00 0.00 N ATOM 364 CA HIS A 22 -0.763 -10.638 -6.198 1.00 0.00 C ATOM 365 C HIS A 22 -1.307 -11.569 -7.305 1.00 0.00 C ATOM 366 O HIS A 22 -0.973 -12.754 -7.327 1.00 0.00 O ATOM 367 CB HIS A 22 -0.917 -11.227 -4.783 1.00 0.00 C ATOM 368 CG HIS A 22 -2.256 -11.872 -4.499 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.727 -13.023 -5.090 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.205 -11.449 -3.609 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.941 -13.283 -4.576 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.274 -12.349 -3.671 1.00 0.00 N ATOM 0 H HIS A 22 -1.949 -9.104 -5.419 1.00 0.00 H new ATOM 0 HA HIS A 22 0.296 -10.557 -6.441 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.134 -11.969 -4.628 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.752 -10.432 -4.055 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.241 -13.579 -5.793 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.140 -10.578 -2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.561 -14.124 -4.852 1.00 0.00 H new ATOM 380 N ILE A 23 -2.174 -11.058 -8.192 1.00 0.00 N ATOM 381 CA ILE A 23 -2.793 -11.796 -9.299 1.00 0.00 C ATOM 382 C ILE A 23 -2.143 -11.399 -10.642 1.00 0.00 C ATOM 383 O ILE A 23 -2.114 -12.199 -11.574 1.00 0.00 O ATOM 384 CB ILE A 23 -4.328 -11.564 -9.251 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.903 -11.975 -7.869 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.052 -12.332 -10.367 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.425 -11.835 -7.717 1.00 0.00 C ATOM 0 H ILE A 23 -2.473 -10.084 -8.155 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.622 -12.868 -9.199 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.499 -10.499 -9.406 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.630 -13.012 -7.676 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.422 -11.370 -7.100 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.124 -12.145 -10.301 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.684 -11.997 -11.337 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.862 -13.400 -10.256 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.721 -12.148 -6.716 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.712 -10.795 -7.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.924 -12.463 -8.456 1.00 0.00 H new ATOM 399 N THR A 24 -1.579 -10.185 -10.729 1.00 0.00 N ATOM 400 CA THR A 24 -0.944 -9.617 -11.937 1.00 0.00 C ATOM 401 C THR A 24 0.535 -9.253 -11.766 1.00 0.00 C ATOM 402 O THR A 24 1.265 -9.248 -12.755 1.00 0.00 O ATOM 403 CB THR A 24 -1.672 -8.342 -12.390 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.633 -7.398 -11.348 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.141 -8.564 -12.749 1.00 0.00 C ATOM 0 H THR A 24 -1.549 -9.546 -9.935 1.00 0.00 H new ATOM 0 HA THR A 24 -1.016 -10.414 -12.677 1.00 0.00 H new ATOM 0 HB THR A 24 -1.157 -8.001 -13.288 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.848 -7.838 -10.499 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.587 -7.619 -13.059 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.211 -9.283 -13.565 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.674 -8.948 -11.879 1.00 0.00 H new ATOM 413 N ASN A 25 0.968 -8.961 -10.530 1.00 0.00 N ATOM 414 CA ASN A 25 2.250 -8.394 -10.086 1.00 0.00 C ATOM 415 C ASN A 25 2.299 -6.849 -10.140 1.00 0.00 C ATOM 416 O ASN A 25 3.367 -6.274 -9.929 1.00 0.00 O ATOM 417 CB ASN A 25 3.479 -9.046 -10.754 1.00 0.00 C ATOM 418 CG ASN A 25 3.492 -10.564 -10.663 1.00 0.00 C ATOM 419 OD1 ASN A 25 3.969 -11.147 -9.703 1.00 0.00 O ATOM 420 ND2 ASN A 25 2.971 -11.233 -11.670 1.00 0.00 N ATOM 0 H ASN A 25 0.361 -9.136 -9.729 1.00 0.00 H new ATOM 0 HA ASN A 25 2.310 -8.656 -9.030 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.508 -8.754 -11.804 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.384 -8.655 -10.289 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.962 -12.253 -11.655 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.576 -10.731 -12.466 1.00 0.00 H new ATOM 427 N ALA A 26 1.180 -6.159 -10.419 1.00 0.00 N ATOM 428 CA ALA A 26 1.145 -4.690 -10.383 1.00 0.00 C ATOM 429 C ALA A 26 1.390 -4.119 -8.965 1.00 0.00 C ATOM 430 O ALA A 26 1.166 -4.796 -7.963 1.00 0.00 O ATOM 431 CB ALA A 26 -0.192 -4.212 -10.963 1.00 0.00 C ATOM 0 H ALA A 26 0.292 -6.594 -10.671 1.00 0.00 H new ATOM 0 HA ALA A 26 1.965 -4.311 -10.993 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.229 -3.123 -10.941 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.287 -4.558 -11.992 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.012 -4.615 -10.368 1.00 0.00 H new ATOM 437 N SER A 27 1.811 -2.850 -8.874 1.00 0.00 N ATOM 438 CA SER A 27 2.264 -2.199 -7.632 1.00 0.00 C ATOM 439 C SER A 27 1.784 -0.745 -7.545 1.00 0.00 C ATOM 440 O SER A 27 2.008 0.013 -8.491 1.00 0.00 O ATOM 441 CB SER A 27 3.797 -2.213 -7.594 1.00 0.00 C ATOM 442 OG SER A 27 4.309 -1.464 -8.681 1.00 0.00 O ATOM 0 H SER A 27 1.848 -2.229 -9.683 1.00 0.00 H new ATOM 0 HA SER A 27 1.844 -2.749 -6.790 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.151 -1.793 -6.652 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.162 -3.239 -7.643 1.00 0.00 H new ATOM 0 HG SER A 27 3.646 -0.799 -8.961 1.00 0.00 H new ATOM 448 N GLN A 28 1.183 -0.345 -6.418 1.00 0.00 N ATOM 449 CA GLN A 28 0.624 0.995 -6.198 1.00 0.00 C ATOM 450 C GLN A 28 0.808 1.414 -4.726 1.00 0.00 C ATOM 451 O GLN A 28 0.755 0.575 -3.832 1.00 0.00 O ATOM 452 CB GLN A 28 -0.857 0.956 -6.633 1.00 0.00 C ATOM 453 CG GLN A 28 -1.661 2.252 -6.447 1.00 0.00 C ATOM 454 CD GLN A 28 -0.976 3.493 -7.001 1.00 0.00 C ATOM 455 OE1 GLN A 28 -0.378 4.264 -6.261 1.00 0.00 O ATOM 456 NE2 GLN A 28 -1.012 3.716 -8.300 1.00 0.00 N ATOM 0 H GLN A 28 1.069 -0.960 -5.613 1.00 0.00 H new ATOM 0 HA GLN A 28 1.143 1.748 -6.790 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.896 0.679 -7.686 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.355 0.163 -6.076 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.631 2.138 -6.932 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.852 2.399 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.511 3.072 -8.914 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.541 4.532 -8.691 1.00 0.00 H new ATOM 465 N PHE A 29 1.035 2.706 -4.465 1.00 0.00 N ATOM 466 CA PHE A 29 1.182 3.250 -3.108 1.00 0.00 C ATOM 467 C PHE A 29 -0.176 3.502 -2.441 1.00 0.00 C ATOM 468 O PHE A 29 -0.299 3.292 -1.232 1.00 0.00 O ATOM 469 CB PHE A 29 2.067 4.507 -3.133 1.00 0.00 C ATOM 470 CG PHE A 29 3.570 4.256 -3.027 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.180 3.121 -3.605 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.374 5.179 -2.326 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.562 2.902 -3.463 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.759 4.966 -2.196 1.00 0.00 C ATOM 475 CZ PHE A 29 6.352 3.823 -2.757 1.00 0.00 C ATOM 0 H PHE A 29 1.123 3.412 -5.196 1.00 0.00 H new ATOM 0 HA PHE A 29 1.682 2.503 -2.492 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.871 5.049 -4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.766 5.158 -2.312 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.580 2.415 -4.161 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.923 6.056 -1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.016 2.024 -3.898 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.367 5.683 -1.664 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.413 3.653 -2.646 1.00 0.00 H new ATOM 485 N GLU A 30 -1.196 3.912 -3.210 1.00 0.00 N ATOM 486 CA GLU A 30 -2.566 3.955 -2.687 1.00 0.00 C ATOM 487 C GLU A 30 -3.106 2.529 -2.516 1.00 0.00 C ATOM 488 O GLU A 30 -2.946 1.643 -3.355 1.00 0.00 O ATOM 489 CB GLU A 30 -3.508 4.807 -3.548 1.00 0.00 C ATOM 490 CG GLU A 30 -4.337 5.822 -2.736 1.00 0.00 C ATOM 491 CD GLU A 30 -5.334 5.176 -1.766 1.00 0.00 C ATOM 492 OE1 GLU A 30 -4.901 4.656 -0.713 1.00 0.00 O ATOM 493 OE2 GLU A 30 -6.552 5.172 -2.050 1.00 0.00 O ATOM 0 H GLU A 30 -1.100 4.213 -4.180 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.527 4.443 -1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.920 5.344 -4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.186 4.148 -4.091 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.658 6.462 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.882 6.466 -3.426 1.00 0.00 H new ATOM 500 N ARG A 31 -3.708 2.321 -1.357 1.00 0.00 N ATOM 501 CA ARG A 31 -4.167 1.043 -0.826 1.00 0.00 C ATOM 502 C ARG A 31 -5.608 0.766 -1.242 1.00 0.00 C ATOM 503 O ARG A 31 -6.480 1.500 -0.777 1.00 0.00 O ATOM 504 CB ARG A 31 -4.040 1.086 0.699 1.00 0.00 C ATOM 505 CG ARG A 31 -2.594 1.363 1.146 1.00 0.00 C ATOM 506 CD ARG A 31 -2.384 2.805 1.569 1.00 0.00 C ATOM 507 NE ARG A 31 -1.016 2.985 2.070 1.00 0.00 N ATOM 508 CZ ARG A 31 -0.619 2.807 3.323 1.00 0.00 C ATOM 509 NH1 ARG A 31 -1.420 2.415 4.289 1.00 0.00 N ATOM 510 NH2 ARG A 31 0.639 2.997 3.631 1.00 0.00 N ATOM 0 H ARG A 31 -3.903 3.091 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.556 0.235 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.697 1.859 1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.374 0.137 1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.341 0.703 1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.912 1.124 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.562 3.470 0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.102 3.074 2.343 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.308 3.272 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.404 2.231 4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.058 2.295 5.235 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.303 3.279 2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.955 2.863 4.592 1.00 0.00 H new