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 14 ASN : amide:sc= 0.222 K(o=0.26,f=-12!) USER MOD Set 1.2: A 16 THR OG1 : rot 81:sc= 0.0344 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 146:sc= 0.505 (180deg=-0.886) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0.443 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -25:sc= 1.06 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.64 K(o=0.64,f=-8!) USER MOD Single : A 22 HIS : no HD1:sc= 0.977 K(o=0.98,f=-3.6!) USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00493 USER MOD Single : A 25 ASN : amide:sc= 0.404 X(o=0.4,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.12 K(o=1.1,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.897 -4.179 1.508 1.00 0.00 N ATOM 80 CA TRP A 6 -4.760 -3.276 1.302 1.00 0.00 C ATOM 81 C TRP A 6 -4.068 -2.889 2.615 1.00 0.00 C ATOM 82 O TRP A 6 -4.715 -2.544 3.602 1.00 0.00 O ATOM 83 CB TRP A 6 -5.204 -2.015 0.592 1.00 0.00 C ATOM 84 CG TRP A 6 -5.656 -2.171 -0.818 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.911 -1.982 -1.267 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.825 -2.256 -2.004 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.919 -2.015 -2.646 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.657 -2.198 -3.158 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.438 -2.306 -2.209 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.145 -2.260 -4.461 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.914 -2.346 -3.506 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.755 -2.353 -4.632 1.00 0.00 C ATOM 0 HA TRP A 6 -4.043 -3.822 0.689 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.018 -1.570 1.164 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.377 -1.305 0.609 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.779 -1.828 -0.643 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.759 -1.916 -3.216 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.770 -2.314 -1.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.806 -2.237 -5.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.843 -2.372 -3.644 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.334 -2.430 -5.624 1.00 0.00 H new ATOM 103 N GLU A 7 -2.734 -2.883 2.581 1.00 0.00 N ATOM 104 CA GLU A 7 -1.856 -2.632 3.727 1.00 0.00 C ATOM 105 C GLU A 7 -0.579 -1.890 3.279 1.00 0.00 C ATOM 106 O GLU A 7 -0.060 -2.165 2.194 1.00 0.00 O ATOM 107 CB GLU A 7 -1.530 -4.002 4.335 1.00 0.00 C ATOM 108 CG GLU A 7 -1.032 -3.946 5.779 1.00 0.00 C ATOM 109 CD GLU A 7 -0.774 -5.376 6.264 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.322 -5.902 5.936 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.696 -5.953 6.879 1.00 0.00 O ATOM 0 H GLU A 7 -2.215 -3.060 1.721 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.338 -1.993 4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.423 -4.626 4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.773 -4.489 3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.118 -3.355 5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.771 -3.458 6.415 1.00 0.00 H new ATOM 118 N LYS A 8 -0.071 -0.938 4.084 1.00 0.00 N ATOM 119 CA LYS A 8 1.079 -0.097 3.699 1.00 0.00 C ATOM 120 C LYS A 8 2.360 -0.923 3.571 1.00 0.00 C ATOM 121 O LYS A 8 2.645 -1.793 4.394 1.00 0.00 O ATOM 122 CB LYS A 8 1.271 1.057 4.693 1.00 0.00 C ATOM 123 CG LYS A 8 2.316 2.082 4.211 1.00 0.00 C ATOM 124 CD LYS A 8 2.560 3.242 5.193 1.00 0.00 C ATOM 125 CE LYS A 8 1.546 4.386 5.058 1.00 0.00 C ATOM 126 NZ LYS A 8 0.260 4.112 5.737 1.00 0.00 N ATOM 0 H LYS A 8 -0.442 -0.731 5.011 1.00 0.00 H new ATOM 0 HA LYS A 8 0.861 0.328 2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.317 1.561 4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.580 0.654 5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.260 1.566 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.992 2.492 3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.527 2.857 6.212 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.563 3.637 5.034 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.980 5.297 5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.358 4.573 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.128 4.999 6.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.412 3.704 5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.415 3.440 6.515 1.00 0.00 H new ATOM 140 N ARG A 9 3.154 -0.635 2.542 1.00 0.00 N ATOM 141 CA ARG A 9 4.310 -1.431 2.115 1.00 0.00 C ATOM 142 C ARG A 9 5.475 -0.501 1.736 1.00 0.00 C ATOM 143 O ARG A 9 5.253 0.656 1.385 1.00 0.00 O ATOM 144 CB ARG A 9 3.824 -2.338 0.956 1.00 0.00 C ATOM 145 CG ARG A 9 4.465 -3.737 0.891 1.00 0.00 C ATOM 146 CD ARG A 9 3.838 -4.832 1.790 1.00 0.00 C ATOM 147 NE ARG A 9 3.336 -4.342 3.087 1.00 0.00 N ATOM 148 CZ ARG A 9 2.578 -4.963 3.981 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.085 -6.168 3.862 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.253 -4.341 5.074 1.00 0.00 N ATOM 0 H ARG A 9 3.007 0.189 1.959 1.00 0.00 H new ATOM 0 HA ARG A 9 4.699 -2.067 2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.744 -2.457 1.040 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.016 -1.826 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.426 -4.082 -0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.518 -3.641 1.155 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.016 -5.301 1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.583 -5.606 1.972 1.00 0.00 H new ATOM 0 HE ARG A 9 3.611 -3.391 3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.275 -6.716 3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.511 -6.560 4.608 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.580 -3.388 5.235 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.671 -4.805 5.771 1.00 0.00 H new ATOM 164 N MET A 10 6.715 -0.993 1.834 1.00 0.00 N ATOM 165 CA MET A 10 7.928 -0.181 1.668 1.00 0.00 C ATOM 166 C MET A 10 8.944 -0.883 0.764 1.00 0.00 C ATOM 167 O MET A 10 9.186 -2.085 0.891 1.00 0.00 O ATOM 168 CB MET A 10 8.553 0.118 3.041 1.00 0.00 C ATOM 169 CG MET A 10 9.645 1.199 2.970 1.00 0.00 C ATOM 170 SD MET A 10 10.857 1.140 4.315 1.00 0.00 S ATOM 171 CE MET A 10 11.921 -0.192 3.700 1.00 0.00 C ATOM 0 H MET A 10 6.908 -1.975 2.033 1.00 0.00 H new ATOM 0 HA MET A 10 7.647 0.758 1.191 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.772 0.440 3.729 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.980 -0.798 3.449 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.171 1.103 2.020 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.168 2.179 2.972 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.731 -0.367 4.408 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.334 -1.104 3.587 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.339 0.093 2.734 1.00 0.00 H new ATOM 181 N PHE A 11 9.556 -0.115 -0.135 1.00 0.00 N ATOM 182 CA PHE A 11 10.621 -0.563 -1.017 1.00 0.00 C ATOM 183 C PHE A 11 11.991 -0.547 -0.326 1.00 0.00 C ATOM 184 O PHE A 11 12.636 0.497 -0.173 1.00 0.00 O ATOM 185 CB PHE A 11 10.605 0.314 -2.261 1.00 0.00 C ATOM 186 CG PHE A 11 9.373 0.108 -3.112 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.209 -1.102 -3.815 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.406 1.124 -3.223 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.108 -1.273 -4.669 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.341 0.976 -4.125 1.00 0.00 C ATOM 191 CZ PHE A 11 7.190 -0.224 -4.838 1.00 0.00 C ATOM 0 H PHE A 11 9.314 0.866 -0.271 1.00 0.00 H new ATOM 0 HA PHE A 11 10.447 -1.602 -1.296 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.663 1.361 -1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.492 0.104 -2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.930 -1.897 -3.697 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.483 2.014 -2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.968 -2.207 -5.193 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.639 1.784 -4.270 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.362 -0.341 -5.521 1.00 0.00 H new ATOM 201 N ARG A 12 12.447 -1.738 0.082 1.00 0.00 N ATOM 202 CA ARG A 12 13.820 -1.943 0.559 1.00 0.00 C ATOM 203 C ARG A 12 14.830 -1.442 -0.489 1.00 0.00 C ATOM 204 O ARG A 12 14.547 -1.409 -1.684 1.00 0.00 O ATOM 205 CB ARG A 12 14.052 -3.426 0.901 1.00 0.00 C ATOM 206 CG ARG A 12 13.173 -3.917 2.063 1.00 0.00 C ATOM 207 CD ARG A 12 13.514 -5.371 2.423 1.00 0.00 C ATOM 208 NE ARG A 12 12.704 -5.864 3.554 1.00 0.00 N ATOM 209 CZ ARG A 12 11.532 -6.491 3.505 1.00 0.00 C ATOM 210 NH1 ARG A 12 10.914 -6.726 2.370 1.00 0.00 N ATOM 211 NH2 ARG A 12 10.953 -6.896 4.611 1.00 0.00 N ATOM 0 H ARG A 12 11.877 -2.584 0.091 1.00 0.00 H new ATOM 0 HA ARG A 12 13.969 -1.364 1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.851 -4.033 0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.101 -3.575 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.321 -3.277 2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.121 -3.842 1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.349 -6.008 1.554 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.572 -5.444 2.676 1.00 0.00 H new ATOM 0 HE ARG A 12 13.089 -5.705 4.485 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.332 -6.425 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.016 -7.210 2.369 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.402 -6.730 5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.054 -7.376 4.570 1.00 0.00 H new ATOM 225 N SER A 13 16.011 -1.037 -0.022 1.00 0.00 N ATOM 226 CA SER A 13 17.079 -0.399 -0.808 1.00 0.00 C ATOM 227 C SER A 13 16.776 0.996 -1.397 1.00 0.00 C ATOM 228 O SER A 13 17.702 1.566 -1.978 1.00 0.00 O ATOM 229 CB SER A 13 17.626 -1.348 -1.886 1.00 0.00 C ATOM 230 OG SER A 13 18.813 -0.797 -2.417 1.00 0.00 O ATOM 0 H SER A 13 16.266 -1.148 0.959 1.00 0.00 H new ATOM 0 HA SER A 13 17.848 -0.198 -0.062 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.824 -2.331 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.888 -1.487 -2.676 1.00 0.00 H new ATOM 0 HG SER A 13 18.806 0.175 -2.294 1.00 0.00 H new ATOM 236 N ASN A 14 15.563 1.566 -1.270 1.00 0.00 N ATOM 237 CA ASN A 14 15.345 2.981 -1.632 1.00 0.00 C ATOM 238 C ASN A 14 14.443 3.770 -0.660 1.00 0.00 C ATOM 239 O ASN A 14 14.499 4.997 -0.656 1.00 0.00 O ATOM 240 CB ASN A 14 14.936 3.122 -3.116 1.00 0.00 C ATOM 241 CG ASN A 14 13.475 2.839 -3.452 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.628 2.758 -2.570 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.189 2.738 -4.750 1.00 0.00 N ATOM 0 H ASN A 14 14.734 1.081 -0.927 1.00 0.00 H new ATOM 0 HA ASN A 14 16.312 3.471 -1.515 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.169 4.137 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.558 2.449 -3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.226 2.586 -5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.933 2.813 -5.444 1.00 0.00 H new ATOM 249 N GLY A 15 13.637 3.096 0.172 1.00 0.00 N ATOM 250 CA GLY A 15 12.831 3.724 1.224 1.00 0.00 C ATOM 251 C GLY A 15 11.515 4.333 0.731 1.00 0.00 C ATOM 252 O GLY A 15 10.821 4.982 1.508 1.00 0.00 O ATOM 0 H GLY A 15 13.526 2.083 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.609 2.980 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.423 4.505 1.701 1.00 0.00 H new ATOM 256 N THR A 16 11.158 4.129 -0.544 1.00 0.00 N ATOM 257 CA THR A 16 9.840 4.508 -1.075 1.00 0.00 C ATOM 258 C THR A 16 8.740 3.670 -0.410 1.00 0.00 C ATOM 259 O THR A 16 8.993 2.596 0.132 1.00 0.00 O ATOM 260 CB THR A 16 9.850 4.373 -2.607 1.00 0.00 C ATOM 261 OG1 THR A 16 10.839 5.247 -3.093 1.00 0.00 O ATOM 262 CG2 THR A 16 8.539 4.711 -3.327 1.00 0.00 C ATOM 0 H THR A 16 11.772 3.698 -1.235 1.00 0.00 H new ATOM 0 HA THR A 16 9.623 5.550 -0.839 1.00 0.00 H new ATOM 0 HB THR A 16 10.030 3.318 -2.813 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.719 4.825 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.669 4.579 -4.401 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.748 4.049 -2.973 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.266 5.746 -3.119 1.00 0.00 H new ATOM 270 N VAL A 17 7.497 4.142 -0.482 1.00 0.00 N ATOM 271 CA VAL A 17 6.325 3.583 0.199 1.00 0.00 C ATOM 272 C VAL A 17 5.167 3.504 -0.787 1.00 0.00 C ATOM 273 O VAL A 17 5.041 4.321 -1.698 1.00 0.00 O ATOM 274 CB VAL A 17 5.970 4.408 1.459 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.550 4.180 2.007 1.00 0.00 C ATOM 276 CG2 VAL A 17 6.937 4.057 2.596 1.00 0.00 C ATOM 0 H VAL A 17 7.266 4.963 -1.042 1.00 0.00 H new ATOM 0 HA VAL A 17 6.548 2.574 0.547 1.00 0.00 H new ATOM 0 HB VAL A 17 6.041 5.447 1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.396 4.802 2.889 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.818 4.446 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.428 3.131 2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.684 4.640 3.482 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.858 2.994 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.958 4.287 2.290 1.00 0.00 H new ATOM 286 N TYR A 18 4.343 2.481 -0.586 1.00 0.00 N ATOM 287 CA TYR A 18 3.201 2.111 -1.408 1.00 0.00 C ATOM 288 C TYR A 18 2.217 1.294 -0.557 1.00 0.00 C ATOM 289 O TYR A 18 2.327 1.267 0.672 1.00 0.00 O ATOM 290 CB TYR A 18 3.702 1.373 -2.666 1.00 0.00 C ATOM 291 CG TYR A 18 4.313 -0.005 -2.483 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.549 -0.167 -1.825 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.681 -1.120 -3.070 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.160 -1.431 -1.760 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.279 -2.393 -2.988 1.00 0.00 C ATOM 296 CZ TYR A 18 5.526 -2.547 -2.347 1.00 0.00 C ATOM 297 OH TYR A 18 6.118 -3.771 -2.302 1.00 0.00 O ATOM 0 H TYR A 18 4.464 1.850 0.206 1.00 0.00 H new ATOM 0 HA TYR A 18 2.657 2.988 -1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.863 1.278 -3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.444 2.006 -3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.029 0.685 -1.368 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.738 -0.998 -3.583 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.111 -1.548 -1.263 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.782 -3.251 -3.416 1.00 0.00 H new ATOM 0 HH TYR A 18 5.547 -4.428 -2.752 1.00 0.00 H new ATOM 307 N TYR A 19 1.246 0.634 -1.186 1.00 0.00 N ATOM 308 CA TYR A 19 0.302 -0.259 -0.533 1.00 0.00 C ATOM 309 C TYR A 19 0.228 -1.567 -1.310 1.00 0.00 C ATOM 310 O TYR A 19 0.414 -1.612 -2.528 1.00 0.00 O ATOM 311 CB TYR A 19 -1.077 0.409 -0.420 1.00 0.00 C ATOM 312 CG TYR A 19 -1.334 1.071 0.920 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.693 2.275 1.250 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.229 0.482 1.834 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.973 2.905 2.478 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.533 1.117 3.049 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.916 2.344 3.364 1.00 0.00 C ATOM 318 OH TYR A 19 -2.216 2.971 4.530 1.00 0.00 O ATOM 0 H TYR A 19 1.094 0.711 -2.192 1.00 0.00 H new ATOM 0 HA TYR A 19 0.642 -0.476 0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.173 1.157 -1.207 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.848 -0.341 -0.597 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.014 2.718 0.564 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.686 -0.468 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.464 3.820 2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.234 0.668 3.737 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.885 2.449 5.020 1.00 0.00 H new ATOM 328 N PHE A 20 -0.072 -2.634 -0.577 1.00 0.00 N ATOM 329 CA PHE A 20 -0.118 -3.998 -1.071 1.00 0.00 C ATOM 330 C PHE A 20 -1.394 -4.659 -0.574 1.00 0.00 C ATOM 331 O PHE A 20 -1.689 -4.603 0.619 1.00 0.00 O ATOM 332 CB PHE A 20 1.119 -4.722 -0.553 1.00 0.00 C ATOM 333 CG PHE A 20 1.294 -6.121 -1.102 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.672 -7.217 -0.474 1.00 0.00 C ATOM 335 CD2 PHE A 20 2.063 -6.321 -2.263 1.00 0.00 C ATOM 336 CE1 PHE A 20 0.784 -8.501 -1.034 1.00 0.00 C ATOM 337 CE2 PHE A 20 2.148 -7.602 -2.839 1.00 0.00 C ATOM 338 CZ PHE A 20 1.495 -8.689 -2.231 1.00 0.00 C ATOM 0 H PHE A 20 -0.298 -2.565 0.415 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.123 -4.030 -2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.002 -4.133 -0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.067 -4.774 0.534 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.110 -7.071 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.588 -5.491 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.323 -9.345 -0.543 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.714 -7.750 -3.747 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.540 -9.668 -2.684 1.00 0.00 H new ATOM 348 N ASN A 21 -2.164 -5.252 -1.484 1.00 0.00 N ATOM 349 CA ASN A 21 -3.369 -5.973 -1.124 1.00 0.00 C ATOM 350 C ASN A 21 -3.014 -7.430 -0.850 1.00 0.00 C ATOM 351 O ASN A 21 -2.915 -8.219 -1.782 1.00 0.00 O ATOM 352 CB ASN A 21 -4.447 -5.804 -2.197 1.00 0.00 C ATOM 353 CG ASN A 21 -5.795 -6.237 -1.645 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.960 -7.365 -1.208 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.772 -5.354 -1.578 1.00 0.00 N ATOM 0 H ASN A 21 -1.966 -5.243 -2.485 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.796 -5.560 -0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.493 -4.764 -2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.195 -6.399 -3.075 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.666 -5.613 -1.161 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.634 -4.412 -1.943 1.00 0.00 H new ATOM 362 N HIS A 22 -2.811 -7.808 0.414 1.00 0.00 N ATOM 363 CA HIS A 22 -2.445 -9.194 0.740 1.00 0.00 C ATOM 364 C HIS A 22 -3.606 -10.195 0.634 1.00 0.00 C ATOM 365 O HIS A 22 -3.388 -11.393 0.793 1.00 0.00 O ATOM 366 CB HIS A 22 -1.724 -9.256 2.088 1.00 0.00 C ATOM 367 CG HIS A 22 -2.482 -8.702 3.264 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.492 -9.355 3.970 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.144 -7.555 3.917 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.718 -8.598 5.054 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.909 -7.523 5.059 1.00 0.00 N ATOM 0 H HIS A 22 -2.891 -7.187 1.219 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.748 -9.522 -0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.475 -10.296 2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.782 -8.715 2.000 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.420 -6.818 3.601 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.449 -8.821 5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.870 -6.808 5.785 1.00 0.00 H new ATOM 379 N ILE A 23 -4.810 -9.723 0.295 1.00 0.00 N ATOM 380 CA ILE A 23 -5.977 -10.558 -0.002 1.00 0.00 C ATOM 381 C ILE A 23 -6.085 -10.865 -1.510 1.00 0.00 C ATOM 382 O ILE A 23 -6.488 -11.971 -1.863 1.00 0.00 O ATOM 383 CB ILE A 23 -7.220 -9.881 0.625 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.186 -10.115 2.157 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.547 -10.336 0.011 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.378 -9.549 2.943 1.00 0.00 C ATOM 0 H ILE A 23 -5.004 -8.725 0.218 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.883 -11.546 0.450 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.170 -8.815 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.129 -11.188 2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.271 -9.675 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.371 -9.818 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.554 -10.103 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.661 -11.411 0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.252 -9.769 4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.429 -8.470 2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.300 -10.006 2.585 1.00 0.00 H new ATOM 398 N THR A 24 -5.692 -9.941 -2.405 1.00 0.00 N ATOM 399 CA THR A 24 -5.701 -10.166 -3.870 1.00 0.00 C ATOM 400 C THR A 24 -4.320 -10.390 -4.498 1.00 0.00 C ATOM 401 O THR A 24 -4.237 -10.993 -5.567 1.00 0.00 O ATOM 402 CB THR A 24 -6.371 -9.009 -4.627 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.588 -7.839 -4.562 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.775 -8.677 -4.118 1.00 0.00 C ATOM 0 H THR A 24 -5.358 -9.015 -2.137 1.00 0.00 H new ATOM 0 HA THR A 24 -6.273 -11.088 -3.975 1.00 0.00 H new ATOM 0 HB THR A 24 -6.458 -9.356 -5.656 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.035 -7.118 -5.053 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.187 -7.851 -4.698 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.417 -9.551 -4.225 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.723 -8.392 -3.067 1.00 0.00 H new ATOM 412 N ASN A 25 -3.254 -9.939 -3.826 1.00 0.00 N ATOM 413 CA ASN A 25 -1.827 -9.861 -4.197 1.00 0.00 C ATOM 414 C ASN A 25 -1.450 -8.591 -4.996 1.00 0.00 C ATOM 415 O ASN A 25 -0.319 -8.490 -5.470 1.00 0.00 O ATOM 416 CB ASN A 25 -1.310 -11.145 -4.880 1.00 0.00 C ATOM 417 CG ASN A 25 -1.595 -12.417 -4.096 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.820 -12.839 -3.254 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.712 -13.059 -4.370 1.00 0.00 N ATOM 0 H ASN A 25 -3.385 -9.571 -2.884 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.305 -9.775 -3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.765 -11.228 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.234 -11.056 -5.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.939 -13.922 -3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.350 -12.693 -5.077 1.00 0.00 H new ATOM 426 N ALA A 26 -2.367 -7.628 -5.170 1.00 0.00 N ATOM 427 CA ALA A 26 -2.076 -6.384 -5.893 1.00 0.00 C ATOM 428 C ALA A 26 -1.095 -5.445 -5.151 1.00 0.00 C ATOM 429 O ALA A 26 -0.901 -5.550 -3.941 1.00 0.00 O ATOM 430 CB ALA A 26 -3.405 -5.667 -6.166 1.00 0.00 C ATOM 0 H ALA A 26 -3.322 -7.689 -4.817 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.572 -6.649 -6.823 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.214 -4.738 -6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.048 -6.309 -6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.899 -5.444 -5.220 1.00 0.00 H new ATOM 436 N SER A 27 -0.548 -4.454 -5.867 1.00 0.00 N ATOM 437 CA SER A 27 0.238 -3.335 -5.322 1.00 0.00 C ATOM 438 C SER A 27 -0.113 -2.040 -6.048 1.00 0.00 C ATOM 439 O SER A 27 -0.229 -2.043 -7.272 1.00 0.00 O ATOM 440 CB SER A 27 1.743 -3.555 -5.465 1.00 0.00 C ATOM 441 OG SER A 27 2.079 -3.945 -6.783 1.00 0.00 O ATOM 0 H SER A 27 -0.644 -4.406 -6.881 1.00 0.00 H new ATOM 0 HA SER A 27 -0.011 -3.273 -4.263 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.273 -2.638 -5.208 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.070 -4.321 -4.762 1.00 0.00 H new ATOM 0 HG SER A 27 3.048 -4.078 -6.848 1.00 0.00 H new ATOM 447 N GLN A 28 -0.227 -0.945 -5.296 1.00 0.00 N ATOM 448 CA GLN A 28 -0.599 0.385 -5.784 1.00 0.00 C ATOM 449 C GLN A 28 0.076 1.435 -4.890 1.00 0.00 C ATOM 450 O GLN A 28 0.303 1.158 -3.714 1.00 0.00 O ATOM 451 CB GLN A 28 -2.135 0.459 -5.752 1.00 0.00 C ATOM 452 CG GLN A 28 -2.724 1.734 -6.353 1.00 0.00 C ATOM 453 CD GLN A 28 -4.230 1.634 -6.608 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.914 0.705 -6.197 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.794 2.580 -7.328 1.00 0.00 N ATOM 0 H GLN A 28 -0.056 -0.960 -4.291 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.267 0.577 -6.804 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.538 -0.400 -6.289 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.468 0.373 -4.718 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.530 2.570 -5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.216 1.955 -7.292 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.234 3.359 -7.676 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.791 2.535 -7.538 1.00 0.00 H new ATOM 464 N PHE A 29 0.465 2.603 -5.418 1.00 0.00 N ATOM 465 CA PHE A 29 1.210 3.590 -4.614 1.00 0.00 C ATOM 466 C PHE A 29 0.245 4.553 -3.908 1.00 0.00 C ATOM 467 O PHE A 29 0.511 5.011 -2.797 1.00 0.00 O ATOM 468 CB PHE A 29 2.257 4.315 -5.472 1.00 0.00 C ATOM 469 CG PHE A 29 3.493 3.526 -5.915 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.508 2.116 -6.045 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.661 4.245 -6.250 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.633 1.463 -6.575 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.799 3.586 -6.749 1.00 0.00 C ATOM 474 CZ PHE A 29 5.777 2.194 -6.931 1.00 0.00 C ATOM 0 H PHE A 29 0.282 2.888 -6.380 1.00 0.00 H new ATOM 0 HA PHE A 29 1.759 3.067 -3.831 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.757 4.684 -6.368 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.599 5.187 -4.915 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.649 1.539 -5.735 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.681 5.317 -6.121 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.618 0.392 -6.709 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.688 4.150 -6.992 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.637 1.688 -7.343 1.00 0.00 H new ATOM 484 N GLU A 30 -0.899 4.810 -4.542 1.00 0.00 N ATOM 485 CA GLU A 30 -2.054 5.510 -4.002 1.00 0.00 C ATOM 486 C GLU A 30 -2.587 4.706 -2.804 1.00 0.00 C ATOM 487 O GLU A 30 -2.868 3.513 -2.910 1.00 0.00 O ATOM 488 CB GLU A 30 -3.135 5.698 -5.081 1.00 0.00 C ATOM 489 CG GLU A 30 -2.612 6.132 -6.467 1.00 0.00 C ATOM 490 CD GLU A 30 -2.239 4.931 -7.353 1.00 0.00 C ATOM 491 OE1 GLU A 30 -1.119 4.387 -7.192 1.00 0.00 O ATOM 492 OE2 GLU A 30 -3.119 4.501 -8.131 1.00 0.00 O ATOM 0 H GLU A 30 -1.048 4.514 -5.507 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.766 6.507 -3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.680 4.761 -5.193 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.850 6.443 -4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.373 6.729 -6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.739 6.772 -6.339 1.00 0.00 H new ATOM 499 N ARG A 31 -2.698 5.368 -1.650 1.00 0.00 N ATOM 500 CA ARG A 31 -2.970 4.751 -0.346 1.00 0.00 C ATOM 501 C ARG A 31 -4.471 4.648 -0.026 1.00 0.00 C ATOM 502 O ARG A 31 -5.091 5.687 0.201 1.00 0.00 O ATOM 503 CB ARG A 31 -2.229 5.571 0.725 1.00 0.00 C ATOM 504 CG ARG A 31 -0.701 5.629 0.484 1.00 0.00 C ATOM 505 CD ARG A 31 -0.153 7.029 0.239 1.00 0.00 C ATOM 506 NE ARG A 31 -0.406 7.882 1.408 1.00 0.00 N ATOM 507 CZ ARG A 31 -0.204 9.174 1.584 1.00 0.00 C ATOM 508 NH1 ARG A 31 0.336 9.944 0.669 1.00 0.00 N ATOM 509 NH2 ARG A 31 -0.567 9.683 2.732 1.00 0.00 N ATOM 0 H ARG A 31 -2.598 6.382 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.611 3.722 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.629 6.585 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.421 5.137 1.706 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.193 5.200 1.348 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.457 5.002 -0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.918 6.979 0.040 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.621 7.462 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.802 7.397 2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.621 9.549 -0.227 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.471 10.938 0.854 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.986 9.086 3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.431 10.677 2.915 1.00 0.00 H new