USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 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= 1.33 K(o=1.4,f=-6.3!) USER MOD Set 1.2: A 24 THR OG1 : rot -48:sc= 0.0759 USER MOD Set 2.1: A 14 ASN : amide:sc= 3.55 K(o=4.8,f=-7.2!) USER MOD Set 2.2: A 16 THR OG1 : rot 88:sc= 1.29 USER MOD Single : A 8 LYS NZ :NH3+ 135:sc= 1.77 (180deg=-1.53) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -26:sc= 1.09 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= -0.31 K(o=-0.31,f=-2.5) USER MOD Single : A 25 ASN : amide:sc= 0.774 K(o=0.77,f=-0.1) USER MOD Single : A 27 SER OG : rot -51:sc= 1.21 USER MOD Single : A 28 GLN : amide:sc= 1.23 X(o=1.2,f=1.4) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.428 -9.968 -4.992 1.00 0.00 N ATOM 73 CA GLY A 5 -4.970 -9.979 -5.082 1.00 0.00 C ATOM 74 C GLY A 5 -4.245 -8.892 -4.284 1.00 0.00 C ATOM 75 O GLY A 5 -3.034 -9.013 -4.117 1.00 0.00 O ATOM 0 HA2 GLY A 5 -4.611 -10.951 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.689 -9.882 -6.131 1.00 0.00 H new ATOM 79 N TRP A 6 -4.914 -7.834 -3.806 1.00 0.00 N ATOM 80 CA TRP A 6 -4.202 -6.753 -3.113 1.00 0.00 C ATOM 81 C TRP A 6 -3.683 -7.140 -1.725 1.00 0.00 C ATOM 82 O TRP A 6 -4.452 -7.536 -0.849 1.00 0.00 O ATOM 83 CB TRP A 6 -5.049 -5.490 -3.016 1.00 0.00 C ATOM 84 CG TRP A 6 -5.204 -4.776 -4.313 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.337 -4.719 -5.037 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.212 -4.007 -5.050 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.134 -3.938 -6.156 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.829 -3.495 -6.229 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.856 -3.691 -4.832 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.123 -2.717 -7.158 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.143 -2.902 -5.751 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.770 -2.425 -6.916 1.00 0.00 C ATOM 0 H TRP A 6 -5.923 -7.704 -3.883 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.328 -6.554 -3.733 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.036 -5.753 -2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.597 -4.814 -2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.264 -5.210 -4.781 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.856 -3.716 -6.842 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.358 -4.060 -3.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.612 -2.347 -8.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.108 -2.661 -5.561 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.211 -1.833 -7.626 1.00 0.00 H new ATOM 103 N GLU A 7 -2.380 -6.936 -1.515 1.00 0.00 N ATOM 104 CA GLU A 7 -1.681 -7.155 -0.251 1.00 0.00 C ATOM 105 C GLU A 7 -0.656 -6.026 -0.011 1.00 0.00 C ATOM 106 O GLU A 7 -0.098 -5.452 -0.950 1.00 0.00 O ATOM 107 CB GLU A 7 -1.027 -8.553 -0.286 1.00 0.00 C ATOM 108 CG GLU A 7 -1.064 -9.297 1.058 1.00 0.00 C ATOM 109 CD GLU A 7 -0.122 -8.686 2.094 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.093 -8.991 2.037 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.578 -7.852 2.911 1.00 0.00 O ATOM 0 H GLU A 7 -1.760 -6.600 -2.252 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.378 -7.127 0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.531 -9.159 -1.039 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.011 -8.449 -0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.082 -9.286 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.795 -10.341 0.899 1.00 0.00 H new ATOM 118 N LYS A 8 -0.421 -5.698 1.262 1.00 0.00 N ATOM 119 CA LYS A 8 0.526 -4.690 1.749 1.00 0.00 C ATOM 120 C LYS A 8 1.973 -5.107 1.453 1.00 0.00 C ATOM 121 O LYS A 8 2.344 -6.271 1.641 1.00 0.00 O ATOM 122 CB LYS A 8 0.224 -4.480 3.251 1.00 0.00 C ATOM 123 CG LYS A 8 1.335 -3.922 4.156 1.00 0.00 C ATOM 124 CD LYS A 8 2.460 -4.878 4.611 1.00 0.00 C ATOM 125 CE LYS A 8 2.028 -6.242 5.182 1.00 0.00 C ATOM 126 NZ LYS A 8 1.711 -7.245 4.135 1.00 0.00 N ATOM 0 H LYS A 8 -0.916 -6.156 2.027 1.00 0.00 H new ATOM 0 HA LYS A 8 0.408 -3.737 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.632 -3.809 3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.087 -5.440 3.663 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.800 -3.086 3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.862 -3.516 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.116 -5.059 3.760 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.054 -4.366 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.824 -6.630 5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.153 -6.101 5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.150 -8.155 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.680 -7.364 4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.081 -6.919 3.219 1.00 0.00 H new ATOM 140 N ARG A 9 2.821 -4.145 1.080 1.00 0.00 N ATOM 141 CA ARG A 9 4.270 -4.330 0.876 1.00 0.00 C ATOM 142 C ARG A 9 5.067 -3.174 1.491 1.00 0.00 C ATOM 143 O ARG A 9 4.498 -2.148 1.856 1.00 0.00 O ATOM 144 CB ARG A 9 4.575 -4.498 -0.628 1.00 0.00 C ATOM 145 CG ARG A 9 4.022 -5.788 -1.249 1.00 0.00 C ATOM 146 CD ARG A 9 4.610 -7.078 -0.657 1.00 0.00 C ATOM 147 NE ARG A 9 3.556 -8.005 -0.203 1.00 0.00 N ATOM 148 CZ ARG A 9 3.273 -9.216 -0.668 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.859 -9.715 -1.732 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.385 -9.963 -0.063 1.00 0.00 N ATOM 0 H ARG A 9 2.515 -3.188 0.905 1.00 0.00 H new ATOM 0 HA ARG A 9 4.583 -5.240 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.163 -3.645 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.655 -4.475 -0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.940 -5.804 -1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.216 -5.773 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.230 -7.571 -1.406 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.260 -6.829 0.181 1.00 0.00 H new ATOM 0 HE ARG A 9 2.971 -7.674 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.559 -9.168 -2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.614 -10.650 -2.058 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.908 -9.615 0.769 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.170 -10.893 -0.423 1.00 0.00 H new ATOM 164 N MET A 10 6.384 -3.351 1.636 1.00 0.00 N ATOM 165 CA MET A 10 7.262 -2.387 2.303 1.00 0.00 C ATOM 166 C MET A 10 8.550 -2.159 1.506 1.00 0.00 C ATOM 167 O MET A 10 9.233 -3.101 1.108 1.00 0.00 O ATOM 168 CB MET A 10 7.549 -2.868 3.733 1.00 0.00 C ATOM 169 CG MET A 10 8.322 -1.814 4.532 1.00 0.00 C ATOM 170 SD MET A 10 8.739 -2.313 6.223 1.00 0.00 S ATOM 171 CE MET A 10 7.172 -1.953 7.057 1.00 0.00 C ATOM 0 H MET A 10 6.874 -4.176 1.290 1.00 0.00 H new ATOM 0 HA MET A 10 6.759 -1.421 2.355 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.610 -3.093 4.238 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.123 -3.794 3.699 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.242 -1.575 3.999 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.730 -0.900 4.572 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.256 -2.205 8.114 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.940 -0.893 6.954 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.375 -2.544 6.606 1.00 0.00 H new ATOM 181 N PHE A 11 8.878 -0.887 1.277 1.00 0.00 N ATOM 182 CA PHE A 11 10.057 -0.435 0.551 1.00 0.00 C ATOM 183 C PHE A 11 11.322 -0.672 1.392 1.00 0.00 C ATOM 184 O PHE A 11 11.712 0.151 2.225 1.00 0.00 O ATOM 185 CB PHE A 11 9.846 1.036 0.165 1.00 0.00 C ATOM 186 CG PHE A 11 10.807 1.677 -0.825 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.839 0.957 -1.465 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.641 3.046 -1.114 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.694 1.605 -2.374 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.503 3.695 -2.014 1.00 0.00 C ATOM 191 CZ PHE A 11 12.531 2.975 -2.645 1.00 0.00 C ATOM 0 H PHE A 11 8.302 -0.113 1.608 1.00 0.00 H new ATOM 0 HA PHE A 11 10.200 -1.005 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.840 1.129 -0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.874 1.625 1.081 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.972 -0.094 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.845 3.601 -0.640 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.478 1.049 -2.866 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.375 4.747 -2.221 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.195 3.473 -3.337 1.00 0.00 H new ATOM 201 N ARG A 12 11.953 -1.834 1.182 1.00 0.00 N ATOM 202 CA ARG A 12 13.202 -2.239 1.843 1.00 0.00 C ATOM 203 C ARG A 12 14.276 -1.137 1.826 1.00 0.00 C ATOM 204 O ARG A 12 14.336 -0.318 0.903 1.00 0.00 O ATOM 205 CB ARG A 12 13.677 -3.625 1.331 1.00 0.00 C ATOM 206 CG ARG A 12 13.554 -3.978 -0.174 1.00 0.00 C ATOM 207 CD ARG A 12 14.699 -3.518 -1.088 1.00 0.00 C ATOM 208 NE ARG A 12 14.810 -2.057 -1.129 1.00 0.00 N ATOM 209 CZ ARG A 12 15.633 -1.297 -1.830 1.00 0.00 C ATOM 210 NH1 ARG A 12 16.378 -1.767 -2.801 1.00 0.00 N ATOM 211 NH2 ARG A 12 15.706 -0.027 -1.517 1.00 0.00 N ATOM 0 H ARG A 12 11.601 -2.537 0.532 1.00 0.00 H new ATOM 0 HA ARG A 12 12.995 -2.371 2.905 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.727 -3.729 1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.126 -4.383 1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.462 -5.060 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.626 -3.548 -0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.638 -3.944 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.534 -3.898 -2.096 1.00 0.00 H new ATOM 0 HE ARG A 12 14.157 -1.553 -0.529 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.336 -2.757 -3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.999 -1.142 -3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.139 0.344 -0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.330 0.591 -2.036 1.00 0.00 H new ATOM 225 N SER A 13 15.129 -1.131 2.853 1.00 0.00 N ATOM 226 CA SER A 13 16.133 -0.097 3.154 1.00 0.00 C ATOM 227 C SER A 13 15.585 1.285 3.569 1.00 0.00 C ATOM 228 O SER A 13 16.402 2.176 3.812 1.00 0.00 O ATOM 229 CB SER A 13 17.176 0.020 2.030 1.00 0.00 C ATOM 230 OG SER A 13 18.242 0.833 2.467 1.00 0.00 O ATOM 0 H SER A 13 15.142 -1.887 3.537 1.00 0.00 H new ATOM 0 HA SER A 13 16.620 -0.462 4.058 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.546 -0.968 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.719 0.448 1.137 1.00 0.00 H new ATOM 0 HG SER A 13 17.921 1.451 3.157 1.00 0.00 H new ATOM 236 N ASN A 14 14.261 1.493 3.662 1.00 0.00 N ATOM 237 CA ASN A 14 13.691 2.712 4.262 1.00 0.00 C ATOM 238 C ASN A 14 12.393 2.470 5.058 1.00 0.00 C ATOM 239 O ASN A 14 12.164 3.159 6.048 1.00 0.00 O ATOM 240 CB ASN A 14 13.521 3.812 3.200 1.00 0.00 C ATOM 241 CG ASN A 14 12.539 3.454 2.097 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.331 3.413 2.301 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.040 3.208 0.904 1.00 0.00 N ATOM 0 H ASN A 14 13.562 0.830 3.328 1.00 0.00 H new ATOM 0 HA ASN A 14 14.412 3.056 5.003 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.186 4.727 3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.492 4.026 2.754 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.420 2.978 0.128 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.048 3.248 0.756 1.00 0.00 H new ATOM 250 N GLY A 15 11.574 1.485 4.670 1.00 0.00 N ATOM 251 CA GLY A 15 10.392 1.053 5.422 1.00 0.00 C ATOM 252 C GLY A 15 9.069 1.651 4.934 1.00 0.00 C ATOM 253 O GLY A 15 8.039 1.426 5.568 1.00 0.00 O ATOM 0 H GLY A 15 11.718 0.957 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.324 -0.034 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.529 1.316 6.471 1.00 0.00 H new ATOM 257 N THR A 16 9.068 2.398 3.823 1.00 0.00 N ATOM 258 CA THR A 16 7.853 3.018 3.276 1.00 0.00 C ATOM 259 C THR A 16 6.855 1.946 2.845 1.00 0.00 C ATOM 260 O THR A 16 7.131 1.175 1.928 1.00 0.00 O ATOM 261 CB THR A 16 8.151 3.932 2.076 1.00 0.00 C ATOM 262 OG1 THR A 16 9.192 4.836 2.367 1.00 0.00 O ATOM 263 CG2 THR A 16 6.909 4.742 1.701 1.00 0.00 C ATOM 0 H THR A 16 9.908 2.590 3.278 1.00 0.00 H new ATOM 0 HA THR A 16 7.430 3.629 4.073 1.00 0.00 H new ATOM 0 HB THR A 16 8.449 3.288 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.055 4.419 2.161 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.137 5.384 0.850 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.098 4.063 1.437 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.606 5.357 2.548 1.00 0.00 H new ATOM 271 N VAL A 17 5.680 1.898 3.478 1.00 0.00 N ATOM 272 CA VAL A 17 4.659 0.909 3.114 1.00 0.00 C ATOM 273 C VAL A 17 3.902 1.358 1.865 1.00 0.00 C ATOM 274 O VAL A 17 3.571 2.533 1.710 1.00 0.00 O ATOM 275 CB VAL A 17 3.695 0.648 4.288 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.433 -0.140 3.907 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.426 -0.152 5.373 1.00 0.00 C ATOM 0 H VAL A 17 5.413 2.525 4.237 1.00 0.00 H new ATOM 0 HA VAL A 17 5.160 -0.032 2.887 1.00 0.00 H new ATOM 0 HB VAL A 17 3.376 1.632 4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.810 -0.279 4.791 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.873 0.412 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.718 -1.113 3.507 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.748 -0.339 6.206 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.764 -1.102 4.959 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.287 0.416 5.726 1.00 0.00 H new ATOM 287 N TYR A 18 3.596 0.383 1.009 1.00 0.00 N ATOM 288 CA TYR A 18 2.833 0.472 -0.238 1.00 0.00 C ATOM 289 C TYR A 18 1.975 -0.799 -0.412 1.00 0.00 C ATOM 290 O TYR A 18 1.863 -1.592 0.523 1.00 0.00 O ATOM 291 CB TYR A 18 3.800 0.732 -1.409 1.00 0.00 C ATOM 292 CG TYR A 18 4.737 -0.399 -1.799 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.957 -0.578 -1.115 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.427 -1.223 -2.902 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.857 -1.577 -1.534 1.00 0.00 C ATOM 296 CE2 TYR A 18 5.323 -2.226 -3.316 1.00 0.00 C ATOM 297 CZ TYR A 18 6.543 -2.403 -2.632 1.00 0.00 C ATOM 298 OH TYR A 18 7.421 -3.364 -3.027 1.00 0.00 O ATOM 0 H TYR A 18 3.902 -0.574 1.185 1.00 0.00 H new ATOM 0 HA TYR A 18 2.138 1.311 -0.213 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.207 0.997 -2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.407 1.603 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.201 0.050 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.496 -1.083 -3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.793 -1.711 -1.011 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.077 -2.859 -4.156 1.00 0.00 H new ATOM 0 HH TYR A 18 7.054 -3.846 -3.797 1.00 0.00 H new ATOM 308 N TYR A 19 1.341 -1.005 -1.571 1.00 0.00 N ATOM 309 CA TYR A 19 0.551 -2.208 -1.863 1.00 0.00 C ATOM 310 C TYR A 19 0.900 -2.831 -3.221 1.00 0.00 C ATOM 311 O TYR A 19 1.379 -2.174 -4.152 1.00 0.00 O ATOM 312 CB TYR A 19 -0.951 -1.889 -1.774 1.00 0.00 C ATOM 313 CG TYR A 19 -1.563 -2.111 -0.402 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.317 -1.198 0.640 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.383 -3.232 -0.165 1.00 0.00 C ATOM 316 CE1 TYR A 19 -1.942 -1.361 1.890 1.00 0.00 C ATOM 317 CE2 TYR A 19 -2.990 -3.417 1.090 1.00 0.00 C ATOM 318 CZ TYR A 19 -2.789 -2.466 2.114 1.00 0.00 C ATOM 319 OH TYR A 19 -3.383 -2.621 3.327 1.00 0.00 O ATOM 0 H TYR A 19 1.361 -0.336 -2.341 1.00 0.00 H new ATOM 0 HA TYR A 19 0.804 -2.953 -1.109 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.106 -0.850 -2.063 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.484 -2.504 -2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.645 -0.368 0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.546 -3.954 -0.952 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.773 -0.641 2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.608 -4.284 1.270 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.936 -3.430 3.320 1.00 0.00 H new ATOM 329 N PHE A 20 0.616 -4.129 -3.331 1.00 0.00 N ATOM 330 CA PHE A 20 0.899 -4.980 -4.483 1.00 0.00 C ATOM 331 C PHE A 20 -0.287 -5.895 -4.765 1.00 0.00 C ATOM 332 O PHE A 20 -0.903 -6.420 -3.839 1.00 0.00 O ATOM 333 CB PHE A 20 2.152 -5.795 -4.169 1.00 0.00 C ATOM 334 CG PHE A 20 2.576 -6.801 -5.222 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.291 -6.350 -6.344 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.309 -8.180 -5.069 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.735 -7.262 -7.315 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.781 -9.093 -6.029 1.00 0.00 C ATOM 339 CZ PHE A 20 3.485 -8.636 -7.155 1.00 0.00 C ATOM 0 H PHE A 20 0.158 -4.641 -2.577 1.00 0.00 H new ATOM 0 HA PHE A 20 1.066 -4.374 -5.374 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.978 -5.104 -4.003 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.989 -6.327 -3.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.500 -5.297 -6.460 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.745 -8.532 -4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.269 -6.908 -8.185 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.601 -10.150 -5.900 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.834 -9.339 -7.897 1.00 0.00 H new ATOM 349 N ASN A 21 -0.599 -6.099 -6.043 1.00 0.00 N ATOM 350 CA ASN A 21 -1.653 -6.989 -6.486 1.00 0.00 C ATOM 351 C ASN A 21 -1.052 -8.324 -6.942 1.00 0.00 C ATOM 352 O ASN A 21 -0.553 -8.455 -8.057 1.00 0.00 O ATOM 353 CB ASN A 21 -2.475 -6.322 -7.587 1.00 0.00 C ATOM 354 CG ASN A 21 -3.681 -7.189 -7.874 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.579 -8.166 -8.608 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.806 -6.896 -7.257 1.00 0.00 N ATOM 0 H ASN A 21 -0.112 -5.637 -6.811 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.329 -7.199 -5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.789 -5.326 -7.275 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.873 -6.199 -8.488 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.626 -7.489 -7.383 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.858 -6.076 -6.653 1.00 0.00 H new ATOM 363 N HIS A 22 -1.124 -9.332 -6.078 1.00 0.00 N ATOM 364 CA HIS A 22 -0.483 -10.628 -6.273 1.00 0.00 C ATOM 365 C HIS A 22 -1.165 -11.531 -7.327 1.00 0.00 C ATOM 366 O HIS A 22 -0.752 -12.680 -7.494 1.00 0.00 O ATOM 367 CB HIS A 22 -0.312 -11.285 -4.888 1.00 0.00 C ATOM 368 CG HIS A 22 -1.495 -12.096 -4.406 1.00 0.00 C ATOM 369 ND1 HIS A 22 -1.967 -13.244 -5.000 1.00 0.00 N ATOM 370 CD2 HIS A 22 -2.281 -11.841 -3.314 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.029 -13.666 -4.292 1.00 0.00 C ATOM 372 NE2 HIS A 22 -3.261 -12.840 -3.261 1.00 0.00 N ATOM 0 H HIS A 22 -1.642 -9.269 -5.202 1.00 0.00 H new ATOM 0 HA HIS A 22 0.499 -10.473 -6.720 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.564 -11.933 -4.917 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.106 -10.504 -4.157 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.580 -13.694 -5.829 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.166 -11.020 -2.621 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.613 -14.545 -4.521 1.00 0.00 H new ATOM 380 N ILE A 23 -2.208 -11.044 -8.019 1.00 0.00 N ATOM 381 CA ILE A 23 -2.877 -11.748 -9.127 1.00 0.00 C ATOM 382 C ILE A 23 -2.488 -11.135 -10.484 1.00 0.00 C ATOM 383 O ILE A 23 -2.390 -11.851 -11.476 1.00 0.00 O ATOM 384 CB ILE A 23 -4.409 -11.777 -8.886 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.712 -12.633 -7.631 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.178 -12.316 -10.108 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.195 -12.718 -7.252 1.00 0.00 C ATOM 0 H ILE A 23 -2.618 -10.132 -7.820 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.538 -12.783 -9.158 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.748 -10.754 -8.726 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.336 -13.642 -7.798 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.159 -12.222 -6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.247 -12.318 -9.893 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.982 -11.679 -10.971 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.850 -13.332 -10.325 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.308 -13.338 -6.362 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.576 -11.717 -7.048 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.756 -13.160 -8.075 1.00 0.00 H new ATOM 399 N THR A 24 -2.231 -9.822 -10.525 1.00 0.00 N ATOM 400 CA THR A 24 -1.895 -9.071 -11.752 1.00 0.00 C ATOM 401 C THR A 24 -0.439 -8.610 -11.822 1.00 0.00 C ATOM 402 O THR A 24 0.017 -8.187 -12.881 1.00 0.00 O ATOM 403 CB THR A 24 -2.760 -7.810 -11.869 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.541 -6.996 -10.745 1.00 0.00 O ATOM 405 CG2 THR A 24 -4.260 -8.092 -11.951 1.00 0.00 C ATOM 0 H THR A 24 -2.250 -9.235 -9.691 1.00 0.00 H new ATOM 0 HA THR A 24 -2.079 -9.776 -12.563 1.00 0.00 H new ATOM 0 HB THR A 24 -2.464 -7.326 -12.800 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.592 -7.540 -9.932 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.803 -7.151 -12.032 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.467 -8.707 -12.827 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.581 -8.620 -11.053 1.00 0.00 H new ATOM 413 N ASN A 25 0.276 -8.660 -10.692 1.00 0.00 N ATOM 414 CA ASN A 25 1.603 -8.085 -10.473 1.00 0.00 C ATOM 415 C ASN A 25 1.611 -6.536 -10.538 1.00 0.00 C ATOM 416 O ASN A 25 2.682 -5.935 -10.644 1.00 0.00 O ATOM 417 CB ASN A 25 2.633 -8.801 -11.375 1.00 0.00 C ATOM 418 CG ASN A 25 4.041 -8.848 -10.797 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.551 -9.896 -10.436 1.00 0.00 O ATOM 420 ND2 ASN A 25 4.709 -7.721 -10.684 1.00 0.00 N ATOM 0 H ASN A 25 -0.079 -9.131 -9.860 1.00 0.00 H new ATOM 0 HA ASN A 25 1.915 -8.274 -9.446 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.293 -9.820 -11.558 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.665 -8.298 -12.341 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.652 -7.724 -10.295 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.284 -6.844 -10.985 1.00 0.00 H new ATOM 427 N ALA A 26 0.445 -5.870 -10.473 1.00 0.00 N ATOM 428 CA ALA A 26 0.400 -4.416 -10.311 1.00 0.00 C ATOM 429 C ALA A 26 0.888 -3.997 -8.910 1.00 0.00 C ATOM 430 O ALA A 26 0.912 -4.805 -7.981 1.00 0.00 O ATOM 431 CB ALA A 26 -1.032 -3.927 -10.564 1.00 0.00 C ATOM 0 H ALA A 26 -0.470 -6.317 -10.530 1.00 0.00 H new ATOM 0 HA ALA A 26 1.071 -3.955 -11.036 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.073 -2.844 -10.445 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.333 -4.192 -11.577 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.708 -4.396 -9.850 1.00 0.00 H new ATOM 437 N SER A 27 1.223 -2.717 -8.728 1.00 0.00 N ATOM 438 CA SER A 27 1.498 -2.132 -7.411 1.00 0.00 C ATOM 439 C SER A 27 1.011 -0.682 -7.369 1.00 0.00 C ATOM 440 O SER A 27 0.948 -0.026 -8.407 1.00 0.00 O ATOM 441 CB SER A 27 2.997 -2.202 -7.089 1.00 0.00 C ATOM 442 OG SER A 27 3.197 -2.802 -5.826 1.00 0.00 O ATOM 0 H SER A 27 1.312 -2.051 -9.496 1.00 0.00 H new ATOM 0 HA SER A 27 0.960 -2.707 -6.657 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.515 -2.775 -7.858 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.425 -1.200 -7.095 1.00 0.00 H new ATOM 0 HG SER A 27 2.633 -2.357 -5.160 1.00 0.00 H new ATOM 448 N GLN A 28 0.709 -0.183 -6.168 1.00 0.00 N ATOM 449 CA GLN A 28 0.295 1.198 -5.909 1.00 0.00 C ATOM 450 C GLN A 28 0.837 1.643 -4.547 1.00 0.00 C ATOM 451 O GLN A 28 1.046 0.816 -3.659 1.00 0.00 O ATOM 452 CB GLN A 28 -1.246 1.294 -5.913 1.00 0.00 C ATOM 453 CG GLN A 28 -1.840 1.330 -7.327 1.00 0.00 C ATOM 454 CD GLN A 28 -3.361 1.447 -7.310 1.00 0.00 C ATOM 455 OE1 GLN A 28 -4.084 0.462 -7.315 1.00 0.00 O ATOM 456 NE2 GLN A 28 -3.905 2.645 -7.312 1.00 0.00 N ATOM 0 H GLN A 28 0.747 -0.749 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 28 0.693 1.847 -6.689 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.659 0.442 -5.373 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.550 2.191 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.419 2.173 -7.875 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.553 0.425 -7.863 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.312 3.475 -7.308 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.920 2.744 -7.318 1.00 0.00 H new ATOM 465 N PHE A 29 1.065 2.947 -4.372 1.00 0.00 N ATOM 466 CA PHE A 29 1.365 3.524 -3.053 1.00 0.00 C ATOM 467 C PHE A 29 0.058 3.946 -2.367 1.00 0.00 C ATOM 468 O PHE A 29 -0.004 4.073 -1.145 1.00 0.00 O ATOM 469 CB PHE A 29 2.410 4.643 -3.172 1.00 0.00 C ATOM 470 CG PHE A 29 3.841 4.123 -3.100 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.302 3.155 -4.016 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.706 4.569 -2.080 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.605 2.635 -3.911 1.00 0.00 C ATOM 474 CE2 PHE A 29 6.012 4.056 -1.980 1.00 0.00 C ATOM 475 CZ PHE A 29 6.461 3.086 -2.892 1.00 0.00 C ATOM 0 H PHE A 29 1.048 3.629 -5.130 1.00 0.00 H new ATOM 0 HA PHE A 29 1.824 2.776 -2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.266 5.170 -4.116 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.251 5.369 -2.375 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.650 2.810 -4.804 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.364 5.309 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.947 1.889 -4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.671 4.409 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.462 2.688 -2.810 1.00 0.00 H new ATOM 485 N GLU A 30 -1.003 4.121 -3.148 1.00 0.00 N ATOM 486 CA GLU A 30 -2.383 4.305 -2.736 1.00 0.00 C ATOM 487 C GLU A 30 -2.891 2.953 -2.197 1.00 0.00 C ATOM 488 O GLU A 30 -2.722 1.921 -2.849 1.00 0.00 O ATOM 489 CB GLU A 30 -3.233 4.767 -3.940 1.00 0.00 C ATOM 490 CG GLU A 30 -2.555 5.771 -4.901 1.00 0.00 C ATOM 491 CD GLU A 30 -1.737 5.061 -5.997 1.00 0.00 C ATOM 492 OE1 GLU A 30 -0.557 4.717 -5.740 1.00 0.00 O ATOM 493 OE2 GLU A 30 -2.329 4.781 -7.062 1.00 0.00 O ATOM 0 H GLU A 30 -0.909 4.139 -4.163 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.460 5.069 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.525 3.887 -4.513 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.149 5.219 -3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.316 6.398 -5.366 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.901 6.432 -4.332 1.00 0.00 H new ATOM 500 N ARG A 31 -3.498 2.930 -1.003 1.00 0.00 N ATOM 501 CA ARG A 31 -4.069 1.690 -0.454 1.00 0.00 C ATOM 502 C ARG A 31 -5.473 1.477 -1.047 1.00 0.00 C ATOM 503 O ARG A 31 -6.252 2.433 -1.047 1.00 0.00 O ATOM 504 CB ARG A 31 -4.130 1.716 1.086 1.00 0.00 C ATOM 505 CG ARG A 31 -2.761 1.896 1.761 1.00 0.00 C ATOM 506 CD ARG A 31 -2.340 3.353 1.998 1.00 0.00 C ATOM 507 NE ARG A 31 -1.019 3.637 1.414 1.00 0.00 N ATOM 508 CZ ARG A 31 0.183 3.457 1.944 1.00 0.00 C ATOM 509 NH1 ARG A 31 0.379 3.023 3.164 1.00 0.00 N ATOM 510 NH2 ARG A 31 1.225 3.707 1.202 1.00 0.00 N ATOM 0 H ARG A 31 -3.607 3.747 -0.402 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.420 0.860 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.788 2.526 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.578 0.787 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.775 1.377 2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.003 1.410 1.146 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.082 4.022 1.563 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.316 3.556 3.069 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.030 4.026 0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.418 2.804 3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.329 2.904 3.517 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.102 4.031 0.243 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.163 3.578 1.581 1.00 0.00 H new