USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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= 1.21 K(o=1.5,f=-6.3!) USER MOD Set 1.2: A 24 THR OG1 : rot -50:sc= 0.245 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0868) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= -0.188 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.38 K(o=2.3,f=-13!) USER MOD Set 3.2: A 16 THR OG1 : rot 64:sc= 0.878 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -21:sc= 1.27 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0.961 K(o=0.96,f=-3.3!) USER MOD Single : A 25 ASN : amide:sc= 0.384 X(o=0.38,f=0) USER MOD Single : A 27 SER OG : rot 25:sc= 0.0982 USER MOD Single : A 28 GLN : amide:sc= 1.14 X(o=1.1,f=0.85) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.813 -4.686 2.093 1.00 0.00 N ATOM 80 CA TRP A 6 -4.746 -3.686 1.940 1.00 0.00 C ATOM 81 C TRP A 6 -3.915 -3.471 3.203 1.00 0.00 C ATOM 82 O TRP A 6 -4.425 -3.434 4.319 1.00 0.00 O ATOM 83 CB TRP A 6 -5.271 -2.343 1.441 1.00 0.00 C ATOM 84 CG TRP A 6 -5.781 -2.333 0.045 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.075 -2.354 -0.321 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.012 -2.258 -1.184 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.166 -2.258 -1.695 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.918 -2.243 -2.282 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.637 -2.204 -1.472 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.475 -2.206 -3.610 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.182 -2.151 -2.799 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.094 -2.167 -3.867 1.00 0.00 C ATOM 0 HA TRP A 6 -4.088 -4.113 1.183 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.072 -2.017 2.104 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.471 -1.607 1.522 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.913 -2.434 0.355 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.044 -2.205 -2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.922 -2.203 -0.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.184 -2.207 -4.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.122 -2.097 -3.000 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.734 -2.149 -4.885 1.00 0.00 H new ATOM 103 N GLU A 7 -2.618 -3.247 2.991 1.00 0.00 N ATOM 104 CA GLU A 7 -1.642 -2.972 4.039 1.00 0.00 C ATOM 105 C GLU A 7 -0.525 -2.068 3.496 1.00 0.00 C ATOM 106 O GLU A 7 -0.168 -2.167 2.319 1.00 0.00 O ATOM 107 CB GLU A 7 -1.095 -4.327 4.494 1.00 0.00 C ATOM 108 CG GLU A 7 -0.342 -4.282 5.822 1.00 0.00 C ATOM 109 CD GLU A 7 0.031 -5.716 6.188 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.099 -6.159 5.697 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.799 -6.388 6.837 1.00 0.00 O ATOM 0 H GLU A 7 -2.208 -3.253 2.057 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.093 -2.445 4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.923 -5.030 4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.428 -4.715 3.724 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.552 -3.664 5.735 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.963 -3.837 6.600 1.00 0.00 H new ATOM 118 N LYS A 8 0.028 -1.182 4.338 1.00 0.00 N ATOM 119 CA LYS A 8 1.121 -0.288 3.928 1.00 0.00 C ATOM 120 C LYS A 8 2.386 -1.100 3.663 1.00 0.00 C ATOM 121 O LYS A 8 2.663 -2.100 4.332 1.00 0.00 O ATOM 122 CB LYS A 8 1.353 0.782 5.002 1.00 0.00 C ATOM 123 CG LYS A 8 2.249 1.950 4.545 1.00 0.00 C ATOM 124 CD LYS A 8 2.461 2.964 5.686 1.00 0.00 C ATOM 125 CE LYS A 8 1.192 3.762 6.037 1.00 0.00 C ATOM 126 NZ LYS A 8 0.949 4.850 5.065 1.00 0.00 N ATOM 0 H LYS A 8 -0.264 -1.066 5.308 1.00 0.00 H new ATOM 0 HA LYS A 8 0.849 0.220 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.388 1.180 5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.805 0.312 5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.213 1.565 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.793 2.449 3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.805 2.434 6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.252 3.659 5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.333 3.091 6.056 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.291 4.182 7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.020 5.280 5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.690 5.573 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.965 4.463 4.100 1.00 0.00 H new ATOM 140 N ARG A 9 3.166 -0.671 2.674 1.00 0.00 N ATOM 141 CA ARG A 9 4.311 -1.449 2.190 1.00 0.00 C ATOM 142 C ARG A 9 5.477 -0.529 1.820 1.00 0.00 C ATOM 143 O ARG A 9 5.262 0.638 1.501 1.00 0.00 O ATOM 144 CB ARG A 9 3.796 -2.338 1.036 1.00 0.00 C ATOM 145 CG ARG A 9 4.644 -3.580 0.729 1.00 0.00 C ATOM 146 CD ARG A 9 4.734 -4.603 1.875 1.00 0.00 C ATOM 147 NE ARG A 9 3.526 -5.440 2.018 1.00 0.00 N ATOM 148 CZ ARG A 9 2.812 -5.631 3.124 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.780 -4.811 4.142 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.081 -6.705 3.276 1.00 0.00 N ATOM 0 H ARG A 9 3.028 0.215 2.188 1.00 0.00 H new ATOM 0 HA ARG A 9 4.723 -2.100 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.783 -2.661 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.733 -1.731 0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.231 -4.076 -0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.652 -3.258 0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.595 -5.249 1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.911 -4.073 2.811 1.00 0.00 H new ATOM 0 HE ARG A 9 3.205 -5.923 1.179 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.330 -3.952 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.205 -5.030 4.956 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.053 -7.411 2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.539 -6.837 4.130 1.00 0.00 H new ATOM 164 N MET A 10 6.711 -1.036 1.900 1.00 0.00 N ATOM 165 CA MET A 10 7.928 -0.235 1.739 1.00 0.00 C ATOM 166 C MET A 10 8.940 -0.941 0.832 1.00 0.00 C ATOM 167 O MET A 10 9.162 -2.147 0.940 1.00 0.00 O ATOM 168 CB MET A 10 8.537 0.077 3.116 1.00 0.00 C ATOM 169 CG MET A 10 9.616 1.166 3.032 1.00 0.00 C ATOM 170 SD MET A 10 10.655 1.339 4.507 1.00 0.00 S ATOM 171 CE MET A 10 9.470 2.094 5.651 1.00 0.00 C ATOM 0 H MET A 10 6.895 -2.023 2.080 1.00 0.00 H new ATOM 0 HA MET A 10 7.663 0.706 1.256 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.749 0.399 3.797 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.970 -0.831 3.536 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.259 0.953 2.178 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.130 2.122 2.835 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.953 2.268 6.613 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.124 3.043 5.242 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.620 1.426 5.787 1.00 0.00 H new ATOM 181 N PHE A 11 9.561 -0.173 -0.061 1.00 0.00 N ATOM 182 CA PHE A 11 10.552 -0.641 -1.012 1.00 0.00 C ATOM 183 C PHE A 11 11.976 -0.664 -0.450 1.00 0.00 C ATOM 184 O PHE A 11 12.681 0.352 -0.412 1.00 0.00 O ATOM 185 CB PHE A 11 10.480 0.236 -2.254 1.00 0.00 C ATOM 186 CG PHE A 11 9.216 0.037 -3.056 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.049 -1.161 -3.777 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.241 1.050 -3.134 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.951 -1.316 -4.636 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.186 0.924 -4.051 1.00 0.00 C ATOM 191 CZ PHE A 11 7.041 -0.260 -4.790 1.00 0.00 C ATOM 0 H PHE A 11 9.377 0.827 -0.140 1.00 0.00 H new ATOM 0 HA PHE A 11 10.318 -1.678 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.551 1.282 -1.956 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.341 0.026 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.767 -1.961 -3.669 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.305 1.917 -2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.807 -2.241 -5.174 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.487 1.736 -4.188 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.220 -0.359 -5.485 1.00 0.00 H new ATOM 201 N ARG A 12 12.418 -1.868 -0.062 1.00 0.00 N ATOM 202 CA ARG A 12 13.813 -2.159 0.293 1.00 0.00 C ATOM 203 C ARG A 12 14.764 -1.620 -0.787 1.00 0.00 C ATOM 204 O ARG A 12 14.427 -1.631 -1.975 1.00 0.00 O ATOM 205 CB ARG A 12 13.983 -3.675 0.549 1.00 0.00 C ATOM 206 CG ARG A 12 13.494 -4.627 -0.568 1.00 0.00 C ATOM 207 CD ARG A 12 14.490 -4.856 -1.717 1.00 0.00 C ATOM 208 NE ARG A 12 13.811 -5.308 -2.948 1.00 0.00 N ATOM 209 CZ ARG A 12 13.181 -4.548 -3.840 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.073 -3.249 -3.717 1.00 0.00 N ATOM 211 NH2 ARG A 12 12.628 -5.079 -4.902 1.00 0.00 N ATOM 0 H ARG A 12 11.806 -2.680 0.015 1.00 0.00 H new ATOM 0 HA ARG A 12 14.076 -1.647 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.040 -3.874 0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.452 -3.927 1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.252 -5.591 -0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.569 -4.228 -0.984 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.031 -3.932 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.229 -5.599 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 12 13.827 -6.311 -3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.482 -2.777 -2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.580 -2.709 -4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.677 -6.087 -5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.148 -4.485 -5.578 1.00 0.00 H new ATOM 225 N SER A 13 15.958 -1.177 -0.386 1.00 0.00 N ATOM 226 CA SER A 13 17.008 -0.546 -1.213 1.00 0.00 C ATOM 227 C SER A 13 16.754 0.899 -1.685 1.00 0.00 C ATOM 228 O SER A 13 17.703 1.515 -2.161 1.00 0.00 O ATOM 229 CB SER A 13 17.457 -1.440 -2.384 1.00 0.00 C ATOM 230 OG SER A 13 16.484 -1.464 -3.408 1.00 0.00 O ATOM 0 H SER A 13 16.243 -1.251 0.590 1.00 0.00 H new ATOM 0 HA SER A 13 17.828 -0.448 -0.501 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.402 -1.073 -2.784 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.636 -2.453 -2.024 1.00 0.00 H new ATOM 0 HG SER A 13 15.616 -1.196 -3.041 1.00 0.00 H new ATOM 236 N ASN A 14 15.546 1.477 -1.525 1.00 0.00 N ATOM 237 CA ASN A 14 15.355 2.922 -1.767 1.00 0.00 C ATOM 238 C ASN A 14 14.504 3.660 -0.710 1.00 0.00 C ATOM 239 O ASN A 14 14.641 4.874 -0.583 1.00 0.00 O ATOM 240 CB ASN A 14 14.912 3.183 -3.227 1.00 0.00 C ATOM 241 CG ASN A 14 13.447 2.917 -3.554 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.589 2.939 -2.676 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.145 2.726 -4.840 1.00 0.00 N ATOM 0 H ASN A 14 14.705 0.978 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 14 16.335 3.381 -1.635 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.132 4.223 -3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.525 2.567 -3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.174 2.592 -5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.885 2.714 -5.541 1.00 0.00 H new ATOM 249 N GLY A 15 13.665 2.958 0.063 1.00 0.00 N ATOM 250 CA GLY A 15 12.906 3.532 1.183 1.00 0.00 C ATOM 251 C GLY A 15 11.559 4.147 0.786 1.00 0.00 C ATOM 252 O GLY A 15 10.885 4.741 1.625 1.00 0.00 O ATOM 0 H GLY A 15 13.492 1.962 -0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.731 2.753 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.514 4.299 1.663 1.00 0.00 H new ATOM 256 N THR A 16 11.155 3.999 -0.481 1.00 0.00 N ATOM 257 CA THR A 16 9.830 4.396 -0.982 1.00 0.00 C ATOM 258 C THR A 16 8.739 3.602 -0.252 1.00 0.00 C ATOM 259 O THR A 16 8.986 2.518 0.269 1.00 0.00 O ATOM 260 CB THR A 16 9.761 4.184 -2.507 1.00 0.00 C ATOM 261 OG1 THR A 16 10.830 4.860 -3.112 1.00 0.00 O ATOM 262 CG2 THR A 16 8.458 4.613 -3.194 1.00 0.00 C ATOM 0 H THR A 16 11.750 3.592 -1.202 1.00 0.00 H new ATOM 0 HA THR A 16 9.664 5.455 -0.784 1.00 0.00 H new ATOM 0 HB THR A 16 9.812 3.103 -2.639 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.677 4.470 -2.810 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.528 4.415 -4.264 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.624 4.050 -2.775 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.295 5.678 -3.032 1.00 0.00 H new ATOM 270 N VAL A 17 7.506 4.103 -0.262 1.00 0.00 N ATOM 271 CA VAL A 17 6.350 3.534 0.442 1.00 0.00 C ATOM 272 C VAL A 17 5.162 3.523 -0.512 1.00 0.00 C ATOM 273 O VAL A 17 4.991 4.438 -1.317 1.00 0.00 O ATOM 274 CB VAL A 17 6.023 4.314 1.738 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.627 4.039 2.327 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.027 3.950 2.836 1.00 0.00 C ATOM 0 H VAL A 17 7.271 4.950 -0.780 1.00 0.00 H new ATOM 0 HA VAL A 17 6.585 2.515 0.751 1.00 0.00 H new ATOM 0 HB VAL A 17 6.068 5.361 1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.491 4.631 3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.864 4.311 1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.536 2.980 2.569 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.789 4.504 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.973 2.880 3.038 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.034 4.207 2.508 1.00 0.00 H new ATOM 286 N TYR A 18 4.341 2.487 -0.381 1.00 0.00 N ATOM 287 CA TYR A 18 3.186 2.156 -1.205 1.00 0.00 C ATOM 288 C TYR A 18 2.195 1.331 -0.370 1.00 0.00 C ATOM 289 O TYR A 18 2.310 1.278 0.859 1.00 0.00 O ATOM 290 CB TYR A 18 3.668 1.455 -2.490 1.00 0.00 C ATOM 291 CG TYR A 18 4.219 0.045 -2.366 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.444 -0.186 -1.709 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.555 -1.021 -3.009 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.021 -1.468 -1.714 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.127 -2.308 -3.012 1.00 0.00 C ATOM 296 CZ TYR A 18 5.370 -2.530 -2.377 1.00 0.00 C ATOM 297 OH TYR A 18 5.939 -3.766 -2.396 1.00 0.00 O ATOM 0 H TYR A 18 4.478 1.803 0.363 1.00 0.00 H new ATOM 0 HA TYR A 18 2.649 3.048 -1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.832 1.427 -3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.441 2.078 -2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.942 0.626 -1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.608 -0.850 -3.499 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.961 -1.640 -1.211 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.616 -3.125 -3.499 1.00 0.00 H new ATOM 0 HH TYR A 18 5.363 -4.384 -2.892 1.00 0.00 H new ATOM 307 N TYR A 19 1.211 0.706 -1.012 1.00 0.00 N ATOM 308 CA TYR A 19 0.261 -0.193 -0.368 1.00 0.00 C ATOM 309 C TYR A 19 0.135 -1.480 -1.173 1.00 0.00 C ATOM 310 O TYR A 19 0.302 -1.492 -2.393 1.00 0.00 O ATOM 311 CB TYR A 19 -1.096 0.503 -0.198 1.00 0.00 C ATOM 312 CG TYR A 19 -1.281 1.137 1.164 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.692 2.380 1.449 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.032 0.475 2.153 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.916 3.002 2.691 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.203 1.061 3.419 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.663 2.335 3.688 1.00 0.00 C ATOM 318 OH TYR A 19 -1.806 2.875 4.928 1.00 0.00 O ATOM 0 H TYR A 19 1.050 0.813 -2.013 1.00 0.00 H new ATOM 0 HA TYR A 19 0.626 -0.453 0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.201 1.270 -0.965 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.892 -0.223 -0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.065 2.860 0.712 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.478 -0.485 1.939 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.518 3.988 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.749 0.534 4.187 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.352 2.280 5.483 1.00 0.00 H new ATOM 328 N PHE A 20 -0.183 -2.560 -0.463 1.00 0.00 N ATOM 329 CA PHE A 20 -0.218 -3.919 -0.978 1.00 0.00 C ATOM 330 C PHE A 20 -1.453 -4.644 -0.454 1.00 0.00 C ATOM 331 O PHE A 20 -1.697 -4.653 0.750 1.00 0.00 O ATOM 332 CB PHE A 20 1.069 -4.612 -0.534 1.00 0.00 C ATOM 333 CG PHE A 20 1.275 -5.989 -1.129 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.946 -6.122 -2.359 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.789 -7.134 -0.469 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.107 -7.390 -2.942 1.00 0.00 C ATOM 337 CE2 PHE A 20 0.973 -8.405 -1.042 1.00 0.00 C ATOM 338 CZ PHE A 20 1.621 -8.533 -2.283 1.00 0.00 C ATOM 0 H PHE A 20 -0.432 -2.506 0.525 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.280 -3.925 -2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.917 -3.983 -0.803 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.066 -4.696 0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.338 -5.247 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.276 -7.036 0.476 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.604 -7.487 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.616 -9.285 -0.528 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.745 -9.508 -2.730 1.00 0.00 H new ATOM 348 N ASN A 21 -2.239 -5.231 -1.354 1.00 0.00 N ATOM 349 CA ASN A 21 -3.408 -6.016 -0.999 1.00 0.00 C ATOM 350 C ASN A 21 -3.008 -7.484 -0.831 1.00 0.00 C ATOM 351 O ASN A 21 -2.963 -8.224 -1.811 1.00 0.00 O ATOM 352 CB ASN A 21 -4.507 -5.830 -2.050 1.00 0.00 C ATOM 353 CG ASN A 21 -5.794 -6.472 -1.566 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.920 -7.690 -1.601 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.738 -5.692 -1.078 1.00 0.00 N ATOM 0 H ASN A 21 -2.076 -5.171 -2.359 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.813 -5.672 -0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.668 -4.768 -2.238 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.199 -6.278 -2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.600 -6.100 -0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.606 -4.681 -1.061 1.00 0.00 H new ATOM 362 N HIS A 22 -2.726 -7.936 0.393 1.00 0.00 N ATOM 363 CA HIS A 22 -2.278 -9.319 0.616 1.00 0.00 C ATOM 364 C HIS A 22 -3.378 -10.391 0.515 1.00 0.00 C ATOM 365 O HIS A 22 -3.078 -11.573 0.674 1.00 0.00 O ATOM 366 CB HIS A 22 -1.441 -9.421 1.896 1.00 0.00 C ATOM 367 CG HIS A 22 -2.067 -8.911 3.166 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.005 -9.586 3.947 1.00 0.00 N ATOM 369 CD2 HIS A 22 -1.617 -7.821 3.847 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.078 -8.894 5.096 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.240 -7.842 5.072 1.00 0.00 N ATOM 0 H HIS A 22 -2.798 -7.373 1.240 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.632 -9.561 -0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.177 -10.468 2.045 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.510 -8.878 1.736 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.910 -7.085 3.494 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.721 -9.148 5.926 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.093 -7.176 5.830 1.00 0.00 H new ATOM 379 N ILE A 23 -4.619 -10.015 0.172 1.00 0.00 N ATOM 380 CA ILE A 23 -5.687 -10.972 -0.158 1.00 0.00 C ATOM 381 C ILE A 23 -5.718 -11.283 -1.666 1.00 0.00 C ATOM 382 O ILE A 23 -6.075 -12.392 -2.057 1.00 0.00 O ATOM 383 CB ILE A 23 -7.022 -10.425 0.402 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.040 -10.679 1.930 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.266 -11.012 -0.275 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.314 -10.230 2.659 1.00 0.00 C ATOM 0 H ILE A 23 -4.911 -9.039 0.115 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.498 -11.936 0.315 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.069 -9.358 0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.899 -11.746 2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.187 -10.167 2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.161 -10.580 0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.244 -10.781 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.278 -12.093 -0.139 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.223 -10.453 3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.451 -9.157 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.174 -10.760 2.249 1.00 0.00 H new ATOM 398 N THR A 24 -5.313 -10.328 -2.512 1.00 0.00 N ATOM 399 CA THR A 24 -5.314 -10.449 -3.985 1.00 0.00 C ATOM 400 C THR A 24 -3.912 -10.488 -4.603 1.00 0.00 C ATOM 401 O THR A 24 -3.752 -11.026 -5.698 1.00 0.00 O ATOM 402 CB THR A 24 -6.078 -9.281 -4.625 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.484 -8.069 -4.233 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.549 -9.212 -4.213 1.00 0.00 C ATOM 0 H THR A 24 -4.966 -9.425 -2.189 1.00 0.00 H new ATOM 0 HA THR A 24 -5.801 -11.402 -4.191 1.00 0.00 H new ATOM 0 HB THR A 24 -6.031 -9.445 -5.702 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.368 -8.061 -3.260 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.025 -8.363 -4.703 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.053 -10.132 -4.510 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.619 -9.092 -3.132 1.00 0.00 H new ATOM 412 N ASN A 25 -2.912 -9.952 -3.891 1.00 0.00 N ATOM 413 CA ASN A 25 -1.515 -9.662 -4.261 1.00 0.00 C ATOM 414 C ASN A 25 -1.332 -8.323 -5.008 1.00 0.00 C ATOM 415 O ASN A 25 -0.240 -8.062 -5.514 1.00 0.00 O ATOM 416 CB ASN A 25 -0.834 -10.831 -5.003 1.00 0.00 C ATOM 417 CG ASN A 25 -0.935 -12.159 -4.273 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.108 -12.499 -3.442 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.955 -12.937 -4.573 1.00 0.00 N ATOM 0 H ASN A 25 -3.082 -9.677 -2.924 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.997 -9.546 -3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.284 -10.934 -5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.218 -10.589 -5.156 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.063 -13.839 -4.108 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.637 -12.638 -5.270 1.00 0.00 H new ATOM 426 N ALA A 26 -2.368 -7.476 -5.110 1.00 0.00 N ATOM 427 CA ALA A 26 -2.251 -6.187 -5.799 1.00 0.00 C ATOM 428 C ALA A 26 -1.320 -5.198 -5.067 1.00 0.00 C ATOM 429 O ALA A 26 -1.069 -5.326 -3.870 1.00 0.00 O ATOM 430 CB ALA A 26 -3.653 -5.588 -5.976 1.00 0.00 C ATOM 0 H ALA A 26 -3.294 -7.663 -4.724 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.793 -6.366 -6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.577 -4.629 -6.488 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.267 -6.267 -6.568 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.112 -5.442 -4.998 1.00 0.00 H new ATOM 436 N SER A 27 -0.874 -4.151 -5.768 1.00 0.00 N ATOM 437 CA SER A 27 -0.098 -3.033 -5.213 1.00 0.00 C ATOM 438 C SER A 27 -0.531 -1.720 -5.855 1.00 0.00 C ATOM 439 O SER A 27 -0.663 -1.663 -7.078 1.00 0.00 O ATOM 440 CB SER A 27 1.399 -3.203 -5.469 1.00 0.00 C ATOM 441 OG SER A 27 1.654 -3.438 -6.840 1.00 0.00 O ATOM 0 H SER A 27 -1.047 -4.053 -6.768 1.00 0.00 H new ATOM 0 HA SER A 27 -0.284 -3.021 -4.139 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.931 -2.309 -5.144 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.781 -4.034 -4.876 1.00 0.00 H new ATOM 0 HG SER A 27 0.928 -3.059 -7.378 1.00 0.00 H new ATOM 447 N GLN A 28 -0.652 -0.667 -5.046 1.00 0.00 N ATOM 448 CA GLN A 28 -0.895 0.706 -5.492 1.00 0.00 C ATOM 449 C GLN A 28 0.042 1.630 -4.718 1.00 0.00 C ATOM 450 O GLN A 28 0.388 1.341 -3.573 1.00 0.00 O ATOM 451 CB GLN A 28 -2.373 1.084 -5.276 1.00 0.00 C ATOM 452 CG GLN A 28 -3.258 0.556 -6.416 1.00 0.00 C ATOM 453 CD GLN A 28 -4.733 0.883 -6.207 1.00 0.00 C ATOM 454 OE1 GLN A 28 -5.513 0.071 -5.732 1.00 0.00 O ATOM 455 NE2 GLN A 28 -5.175 2.069 -6.567 1.00 0.00 N ATOM 0 H GLN A 28 -0.582 -0.748 -4.032 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.694 0.804 -6.559 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.719 0.677 -4.326 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.468 2.168 -5.212 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.924 0.986 -7.360 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.136 -0.524 -6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.532 2.754 -6.964 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.161 2.303 -6.449 1.00 0.00 H new ATOM 464 N PHE A 29 0.476 2.734 -5.333 1.00 0.00 N ATOM 465 CA PHE A 29 1.270 3.752 -4.634 1.00 0.00 C ATOM 466 C PHE A 29 0.335 4.785 -3.993 1.00 0.00 C ATOM 467 O PHE A 29 0.719 5.479 -3.055 1.00 0.00 O ATOM 468 CB PHE A 29 2.305 4.388 -5.572 1.00 0.00 C ATOM 469 CG PHE A 29 3.517 3.541 -5.965 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.471 2.129 -6.038 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.714 4.200 -6.321 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.562 1.411 -6.554 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.821 3.475 -6.798 1.00 0.00 C ATOM 474 CZ PHE A 29 5.736 2.081 -6.938 1.00 0.00 C ATOM 0 H PHE A 29 0.292 2.947 -6.313 1.00 0.00 H new ATOM 0 HA PHE A 29 1.840 3.280 -3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.792 4.686 -6.486 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.671 5.300 -5.100 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.593 1.601 -5.696 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.780 5.274 -6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.498 0.338 -6.656 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.735 3.990 -7.056 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.570 1.525 -7.340 1.00 0.00 H new ATOM 484 N GLU A 30 -0.902 4.864 -4.472 1.00 0.00 N ATOM 485 CA GLU A 30 -2.017 5.598 -3.900 1.00 0.00 C ATOM 486 C GLU A 30 -2.422 4.891 -2.595 1.00 0.00 C ATOM 487 O GLU A 30 -2.675 3.685 -2.585 1.00 0.00 O ATOM 488 CB GLU A 30 -3.199 5.635 -4.892 1.00 0.00 C ATOM 489 CG GLU A 30 -2.827 5.801 -6.382 1.00 0.00 C ATOM 490 CD GLU A 30 -2.526 4.452 -7.062 1.00 0.00 C ATOM 491 OE1 GLU A 30 -1.366 3.981 -6.976 1.00 0.00 O ATOM 492 OE2 GLU A 30 -3.483 3.852 -7.597 1.00 0.00 O ATOM 0 H GLU A 30 -1.167 4.382 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.731 6.629 -3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.770 4.713 -4.781 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.859 6.455 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.645 6.295 -6.906 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.956 6.451 -6.467 1.00 0.00 H new ATOM 499 N ARG A 31 -2.454 5.621 -1.474 1.00 0.00 N ATOM 500 CA ARG A 31 -2.834 5.041 -0.180 1.00 0.00 C ATOM 501 C ARG A 31 -4.367 4.915 -0.111 1.00 0.00 C ATOM 502 O ARG A 31 -5.019 5.951 -0.241 1.00 0.00 O ATOM 503 CB ARG A 31 -2.312 5.891 0.991 1.00 0.00 C ATOM 504 CG ARG A 31 -0.779 5.987 1.085 1.00 0.00 C ATOM 505 CD ARG A 31 -0.151 7.182 0.362 1.00 0.00 C ATOM 506 NE ARG A 31 0.853 6.747 -0.622 1.00 0.00 N ATOM 507 CZ ARG A 31 2.154 6.545 -0.471 1.00 0.00 C ATOM 508 NH1 ARG A 31 2.807 6.832 0.629 1.00 0.00 N ATOM 509 NH2 ARG A 31 2.810 6.014 -1.468 1.00 0.00 N ATOM 0 H ARG A 31 -2.222 6.613 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.381 4.053 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.720 6.898 0.901 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.694 5.474 1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.498 6.032 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.349 5.071 0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.930 7.756 -0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.315 7.846 1.090 1.00 0.00 H new ATOM 0 HE ARG A 31 0.494 6.575 -1.561 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.312 7.233 1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.810 6.654 0.688 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.320 5.769 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.812 5.845 -1.386 1.00 0.00 H new