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= 1.39 K(o=1.8,f=-6.9!) USER MOD Set 1.2: A 24 THR OG1 : rot -47:sc= 0.375 USER MOD Set 2.1: A 13 SER OG : rot -80:sc= 1.34 USER MOD Set 2.2: A 14 ASN : amide:sc= 3.56 K(o=6.2,f=-5!) USER MOD Set 2.3: A 16 THR OG1 : rot 99:sc= 1.27 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= 1.06 (180deg=0.0811) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.368 K(o=-0.37,f=-2.3) USER MOD Single : A 25 ASN : amide:sc= 0.38 K(o=0.38,f=-0.37) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.09 K(o=1.1,f=0.1) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.931 -9.220 -4.727 1.00 0.00 N ATOM 73 CA GLY A 5 -5.570 -9.419 -5.226 1.00 0.00 C ATOM 74 C GLY A 5 -4.620 -8.315 -4.772 1.00 0.00 C ATOM 75 O GLY A 5 -3.459 -8.616 -4.503 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.196 -10.382 -4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.586 -9.456 -6.315 1.00 0.00 H new ATOM 79 N TRP A 6 -5.072 -7.055 -4.647 1.00 0.00 N ATOM 80 CA TRP A 6 -4.251 -6.030 -4.009 1.00 0.00 C ATOM 81 C TRP A 6 -4.067 -6.290 -2.502 1.00 0.00 C ATOM 82 O TRP A 6 -5.041 -6.338 -1.753 1.00 0.00 O ATOM 83 CB TRP A 6 -4.879 -4.672 -4.279 1.00 0.00 C ATOM 84 CG TRP A 6 -4.791 -4.202 -5.696 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.787 -4.174 -6.607 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.663 -3.538 -6.322 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.345 -3.548 -7.755 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.033 -3.151 -7.640 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.369 -3.206 -5.887 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.145 -2.499 -8.506 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.476 -2.545 -6.740 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.854 -2.194 -8.048 1.00 0.00 C ATOM 0 H TRP A 6 -5.983 -6.733 -4.974 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.248 -6.056 -4.435 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.929 -4.711 -3.990 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.399 -3.933 -3.637 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.777 -4.579 -6.460 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.919 -3.399 -8.585 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.060 -3.463 -4.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.449 -2.236 -9.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.484 -2.302 -6.388 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.153 -1.691 -8.698 1.00 0.00 H new ATOM 103 N GLU A 7 -2.809 -6.384 -2.049 1.00 0.00 N ATOM 104 CA GLU A 7 -2.429 -6.636 -0.650 1.00 0.00 C ATOM 105 C GLU A 7 -1.212 -5.767 -0.261 1.00 0.00 C ATOM 106 O GLU A 7 -0.405 -5.391 -1.113 1.00 0.00 O ATOM 107 CB GLU A 7 -2.149 -8.146 -0.490 1.00 0.00 C ATOM 108 CG GLU A 7 -2.394 -8.718 0.917 1.00 0.00 C ATOM 109 CD GLU A 7 -1.355 -8.274 1.949 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.181 -8.703 1.838 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.697 -7.445 2.824 1.00 0.00 O ATOM 0 H GLU A 7 -2.002 -6.284 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.237 -6.358 0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.773 -8.691 -1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.112 -8.337 -0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.384 -8.413 1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.397 -9.807 0.862 1.00 0.00 H new ATOM 118 N LYS A 8 -1.097 -5.411 1.025 1.00 0.00 N ATOM 119 CA LYS A 8 -0.083 -4.509 1.592 1.00 0.00 C ATOM 120 C LYS A 8 1.335 -5.058 1.408 1.00 0.00 C ATOM 121 O LYS A 8 1.583 -6.241 1.654 1.00 0.00 O ATOM 122 CB LYS A 8 -0.459 -4.259 3.070 1.00 0.00 C ATOM 123 CG LYS A 8 0.653 -3.890 4.075 1.00 0.00 C ATOM 124 CD LYS A 8 0.719 -4.877 5.263 1.00 0.00 C ATOM 125 CE LYS A 8 1.342 -6.269 5.029 1.00 0.00 C ATOM 126 NZ LYS A 8 0.635 -7.127 4.043 1.00 0.00 N ATOM 0 H LYS A 8 -1.740 -5.761 1.735 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.075 -3.557 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.199 -3.459 3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.952 -5.158 3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.614 -3.878 3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.480 -2.882 4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.278 -4.394 6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.297 -5.026 5.628 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.372 -6.136 4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.380 -6.796 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.847 -8.126 4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.390 -6.970 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.953 -6.886 3.082 1.00 0.00 H new ATOM 140 N ARG A 9 2.290 -4.181 1.087 1.00 0.00 N ATOM 141 CA ARG A 9 3.736 -4.465 1.053 1.00 0.00 C ATOM 142 C ARG A 9 4.529 -3.298 1.650 1.00 0.00 C ATOM 143 O ARG A 9 3.962 -2.253 1.963 1.00 0.00 O ATOM 144 CB ARG A 9 4.186 -4.764 -0.391 1.00 0.00 C ATOM 145 CG ARG A 9 3.576 -6.029 -1.013 1.00 0.00 C ATOM 146 CD ARG A 9 3.933 -7.340 -0.296 1.00 0.00 C ATOM 147 NE ARG A 9 2.723 -8.129 0.000 1.00 0.00 N ATOM 148 CZ ARG A 9 2.305 -9.256 -0.558 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.960 -9.838 -1.538 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.206 -9.825 -0.134 1.00 0.00 N ATOM 0 H ARG A 9 2.074 -3.217 0.834 1.00 0.00 H new ATOM 0 HA ARG A 9 3.935 -5.348 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.932 -3.910 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.272 -4.858 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.491 -5.923 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.902 -6.099 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.610 -7.926 -0.918 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.463 -7.119 0.631 1.00 0.00 H new ATOM 0 HE ARG A 9 2.125 -7.755 0.737 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.821 -9.422 -1.894 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.607 -10.705 -1.943 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.672 -9.401 0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.883 -10.692 -0.562 1.00 0.00 H new ATOM 164 N MET A 10 5.843 -3.482 1.813 1.00 0.00 N ATOM 165 CA MET A 10 6.744 -2.491 2.401 1.00 0.00 C ATOM 166 C MET A 10 8.031 -2.361 1.578 1.00 0.00 C ATOM 167 O MET A 10 8.693 -3.349 1.259 1.00 0.00 O ATOM 168 CB MET A 10 7.036 -2.874 3.860 1.00 0.00 C ATOM 169 CG MET A 10 7.837 -1.781 4.572 1.00 0.00 C ATOM 170 SD MET A 10 8.311 -2.181 6.274 1.00 0.00 S ATOM 171 CE MET A 10 6.779 -1.755 7.143 1.00 0.00 C ATOM 0 H MET A 10 6.317 -4.341 1.534 1.00 0.00 H new ATOM 0 HA MET A 10 6.264 -1.513 2.388 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.098 -3.043 4.389 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.591 -3.812 3.888 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.739 -1.577 3.996 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.248 -0.864 4.579 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.901 -1.944 8.210 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.552 -0.701 6.985 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.961 -2.364 6.758 1.00 0.00 H new ATOM 181 N PHE A 11 8.387 -1.120 1.248 1.00 0.00 N ATOM 182 CA PHE A 11 9.594 -0.747 0.526 1.00 0.00 C ATOM 183 C PHE A 11 10.838 -0.932 1.414 1.00 0.00 C ATOM 184 O PHE A 11 11.252 -0.028 2.148 1.00 0.00 O ATOM 185 CB PHE A 11 9.422 0.697 0.028 1.00 0.00 C ATOM 186 CG PHE A 11 10.444 1.266 -0.943 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.525 0.511 -1.445 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.308 2.613 -1.335 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.468 1.107 -2.302 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.247 3.205 -2.197 1.00 0.00 C ATOM 191 CZ PHE A 11 12.331 2.453 -2.678 1.00 0.00 C ATOM 0 H PHE A 11 7.812 -0.313 1.490 1.00 0.00 H new ATOM 0 HA PHE A 11 9.748 -1.395 -0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.443 0.768 -0.445 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.401 1.347 0.903 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.629 -0.528 -1.170 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.475 3.195 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.301 0.527 -2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.135 4.239 -2.490 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.057 2.908 -3.335 1.00 0.00 H new ATOM 201 N ARG A 12 11.447 -2.124 1.336 1.00 0.00 N ATOM 202 CA ARG A 12 12.758 -2.413 1.939 1.00 0.00 C ATOM 203 C ARG A 12 13.779 -1.320 1.586 1.00 0.00 C ATOM 204 O ARG A 12 13.738 -0.771 0.483 1.00 0.00 O ATOM 205 CB ARG A 12 13.231 -3.824 1.541 1.00 0.00 C ATOM 206 CG ARG A 12 13.459 -4.015 0.030 1.00 0.00 C ATOM 207 CD ARG A 12 13.881 -5.459 -0.273 1.00 0.00 C ATOM 208 NE ARG A 12 14.059 -5.687 -1.720 1.00 0.00 N ATOM 209 CZ ARG A 12 15.143 -5.455 -2.453 1.00 0.00 C ATOM 210 NH1 ARG A 12 16.237 -4.942 -1.938 1.00 0.00 N ATOM 211 NH2 ARG A 12 15.142 -5.738 -3.734 1.00 0.00 N ATOM 0 H ARG A 12 11.040 -2.922 0.848 1.00 0.00 H new ATOM 0 HA ARG A 12 12.661 -2.403 3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.160 -4.045 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.492 -4.551 1.880 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.546 -3.775 -0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.228 -3.325 -0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.813 -5.682 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.128 -6.146 0.113 1.00 0.00 H new ATOM 0 HE ARG A 12 13.254 -6.068 -2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.273 -4.708 -0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.051 -4.777 -2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.309 -6.136 -4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.974 -5.560 -4.296 1.00 0.00 H new ATOM 225 N SER A 13 14.691 -1.032 2.524 1.00 0.00 N ATOM 226 CA SER A 13 15.673 0.080 2.606 1.00 0.00 C ATOM 227 C SER A 13 15.147 1.332 3.324 1.00 0.00 C ATOM 228 O SER A 13 15.962 2.122 3.793 1.00 0.00 O ATOM 229 CB SER A 13 16.243 0.533 1.247 1.00 0.00 C ATOM 230 OG SER A 13 15.255 1.188 0.474 1.00 0.00 O ATOM 0 H SER A 13 14.775 -1.636 3.341 1.00 0.00 H new ATOM 0 HA SER A 13 16.470 -0.373 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.087 1.204 1.408 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.622 -0.331 0.702 1.00 0.00 H new ATOM 0 HG SER A 13 14.677 0.521 0.049 1.00 0.00 H new ATOM 236 N ASN A 14 13.823 1.519 3.440 1.00 0.00 N ATOM 237 CA ASN A 14 13.250 2.737 4.031 1.00 0.00 C ATOM 238 C ASN A 14 11.960 2.514 4.839 1.00 0.00 C ATOM 239 O ASN A 14 11.740 3.222 5.817 1.00 0.00 O ATOM 240 CB ASN A 14 13.043 3.773 2.914 1.00 0.00 C ATOM 241 CG ASN A 14 12.142 3.261 1.802 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.920 3.294 1.909 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.725 2.755 0.732 1.00 0.00 N ATOM 0 H ASN A 14 13.128 0.840 3.131 1.00 0.00 H new ATOM 0 HA ASN A 14 13.964 3.104 4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.610 4.679 3.339 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.011 4.048 2.495 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.158 2.380 -0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.743 2.738 0.665 1.00 0.00 H new ATOM 250 N GLY A 15 11.130 1.532 4.469 1.00 0.00 N ATOM 251 CA GLY A 15 9.942 1.141 5.230 1.00 0.00 C ATOM 252 C GLY A 15 8.625 1.716 4.700 1.00 0.00 C ATOM 253 O GLY A 15 7.597 1.552 5.355 1.00 0.00 O ATOM 0 H GLY A 15 11.268 0.981 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.872 0.053 5.235 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.070 1.457 6.265 1.00 0.00 H new ATOM 257 N THR A 16 8.626 2.376 3.533 1.00 0.00 N ATOM 258 CA THR A 16 7.412 2.944 2.928 1.00 0.00 C ATOM 259 C THR A 16 6.396 1.837 2.639 1.00 0.00 C ATOM 260 O THR A 16 6.645 0.981 1.790 1.00 0.00 O ATOM 261 CB THR A 16 7.712 3.709 1.627 1.00 0.00 C ATOM 262 OG1 THR A 16 8.747 4.647 1.817 1.00 0.00 O ATOM 263 CG2 THR A 16 6.480 4.469 1.129 1.00 0.00 C ATOM 0 H THR A 16 9.470 2.531 2.981 1.00 0.00 H new ATOM 0 HA THR A 16 7.000 3.652 3.648 1.00 0.00 H new ATOM 0 HB THR A 16 8.010 2.962 0.891 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.592 4.273 1.489 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.726 4.998 0.209 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.671 3.764 0.937 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.164 5.186 1.887 1.00 0.00 H new ATOM 271 N VAL A 17 5.246 1.846 3.320 1.00 0.00 N ATOM 272 CA VAL A 17 4.188 0.863 3.054 1.00 0.00 C ATOM 273 C VAL A 17 3.396 1.276 1.814 1.00 0.00 C ATOM 274 O VAL A 17 3.172 2.457 1.552 1.00 0.00 O ATOM 275 CB VAL A 17 3.278 0.663 4.283 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.971 -0.097 4.003 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.047 -0.144 5.337 1.00 0.00 C ATOM 0 H VAL A 17 5.023 2.518 4.055 1.00 0.00 H new ATOM 0 HA VAL A 17 4.651 -0.104 2.855 1.00 0.00 H new ATOM 0 HB VAL A 17 3.006 1.666 4.612 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.398 -0.188 4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.384 0.449 3.264 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.203 -1.091 3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.416 -0.293 6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.326 -1.112 4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.946 0.400 5.627 1.00 0.00 H new ATOM 287 N TYR A 18 3.001 0.266 1.043 1.00 0.00 N ATOM 288 CA TYR A 18 2.322 0.399 -0.244 1.00 0.00 C ATOM 289 C TYR A 18 1.434 -0.832 -0.486 1.00 0.00 C ATOM 290 O TYR A 18 1.313 -1.673 0.407 1.00 0.00 O ATOM 291 CB TYR A 18 3.378 0.637 -1.342 1.00 0.00 C ATOM 292 CG TYR A 18 4.177 -0.560 -1.820 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.291 -1.015 -1.089 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.845 -1.165 -3.047 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.053 -2.097 -1.575 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.589 -2.255 -3.530 1.00 0.00 C ATOM 297 CZ TYR A 18 5.697 -2.724 -2.790 1.00 0.00 C ATOM 298 OH TYR A 18 6.421 -3.783 -3.243 1.00 0.00 O ATOM 0 H TYR A 18 3.151 -0.707 1.308 1.00 0.00 H new ATOM 0 HA TYR A 18 1.654 1.260 -0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.873 1.070 -2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.081 1.385 -0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.561 -0.537 -0.159 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.012 -0.788 -3.622 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.910 -2.447 -1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.316 -2.731 -4.460 1.00 0.00 H new ATOM 0 HH TYR A 18 6.044 -4.098 -4.091 1.00 0.00 H new ATOM 308 N TYR A 19 0.804 -0.961 -1.658 1.00 0.00 N ATOM 309 CA TYR A 19 0.041 -2.158 -2.025 1.00 0.00 C ATOM 310 C TYR A 19 0.482 -2.759 -3.371 1.00 0.00 C ATOM 311 O TYR A 19 0.954 -2.087 -4.288 1.00 0.00 O ATOM 312 CB TYR A 19 -1.467 -1.856 -1.992 1.00 0.00 C ATOM 313 CG TYR A 19 -2.178 -2.217 -0.694 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.953 -1.503 0.498 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.112 -3.268 -0.686 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.639 -1.850 1.675 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.857 -3.577 0.464 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.618 -2.865 1.656 1.00 0.00 C ATOM 319 OH TYR A 19 -4.360 -3.116 2.765 1.00 0.00 O ATOM 0 H TYR A 19 0.809 -0.239 -2.378 1.00 0.00 H new ATOM 0 HA TYR A 19 0.255 -2.925 -1.281 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.611 -0.792 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.946 -2.394 -2.810 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.249 -0.684 0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.260 -3.850 -1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.415 -1.337 2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.607 -4.354 0.435 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.988 -3.845 2.580 1.00 0.00 H new ATOM 329 N PHE A 20 0.285 -4.072 -3.472 1.00 0.00 N ATOM 330 CA PHE A 20 0.762 -4.947 -4.538 1.00 0.00 C ATOM 331 C PHE A 20 -0.345 -5.917 -4.939 1.00 0.00 C ATOM 332 O PHE A 20 -0.879 -6.640 -4.097 1.00 0.00 O ATOM 333 CB PHE A 20 1.974 -5.719 -4.015 1.00 0.00 C ATOM 334 CG PHE A 20 2.557 -6.768 -4.943 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.436 -6.375 -5.967 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.273 -8.136 -4.754 1.00 0.00 C ATOM 337 CE1 PHE A 20 4.042 -7.338 -6.792 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.895 -9.101 -5.569 1.00 0.00 C ATOM 339 CZ PHE A 20 3.777 -8.703 -6.589 1.00 0.00 C ATOM 0 H PHE A 20 -0.245 -4.584 -2.767 1.00 0.00 H new ATOM 0 HA PHE A 20 1.043 -4.362 -5.414 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.759 -5.001 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.692 -6.207 -3.082 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.647 -5.327 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.579 -8.443 -3.985 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.711 -7.029 -7.582 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.694 -10.150 -5.410 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.250 -9.445 -7.215 1.00 0.00 H new ATOM 349 N ASN A 21 -0.699 -5.930 -6.221 1.00 0.00 N ATOM 350 CA ASN A 21 -1.637 -6.886 -6.774 1.00 0.00 C ATOM 351 C ASN A 21 -0.953 -8.246 -6.952 1.00 0.00 C ATOM 352 O ASN A 21 -0.285 -8.493 -7.956 1.00 0.00 O ATOM 353 CB ASN A 21 -2.213 -6.352 -8.082 1.00 0.00 C ATOM 354 CG ASN A 21 -3.352 -7.245 -8.526 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.114 -8.266 -9.155 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.582 -6.919 -8.183 1.00 0.00 N ATOM 0 H ASN A 21 -0.336 -5.268 -6.907 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.470 -7.028 -6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.568 -5.330 -7.947 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.439 -6.322 -8.849 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.361 -7.524 -8.442 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.755 -6.062 -7.658 1.00 0.00 H new ATOM 363 N HIS A 22 -1.147 -9.150 -5.993 1.00 0.00 N ATOM 364 CA HIS A 22 -0.500 -10.462 -5.968 1.00 0.00 C ATOM 365 C HIS A 22 -0.993 -11.435 -7.062 1.00 0.00 C ATOM 366 O HIS A 22 -0.592 -12.599 -7.067 1.00 0.00 O ATOM 367 CB HIS A 22 -0.608 -11.043 -4.546 1.00 0.00 C ATOM 368 CG HIS A 22 -1.912 -11.745 -4.240 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.343 -12.917 -4.821 1.00 0.00 N ATOM 370 CD2 HIS A 22 -2.865 -11.358 -3.337 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.539 -13.223 -4.290 1.00 0.00 C ATOM 372 NE2 HIS A 22 -3.897 -12.301 -3.383 1.00 0.00 N ATOM 0 H HIS A 22 -1.767 -8.990 -5.199 1.00 0.00 H new ATOM 0 HA HIS A 22 0.552 -10.322 -6.219 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.210 -11.747 -4.394 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.471 -10.235 -3.828 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.844 -13.456 -5.528 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.827 -10.484 -2.704 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.128 -14.088 -4.556 1.00 0.00 H new ATOM 380 N ILE A 23 -1.884 -10.987 -7.960 1.00 0.00 N ATOM 381 CA ILE A 23 -2.431 -11.772 -9.073 1.00 0.00 C ATOM 382 C ILE A 23 -1.796 -11.330 -10.409 1.00 0.00 C ATOM 383 O ILE A 23 -1.680 -12.133 -11.331 1.00 0.00 O ATOM 384 CB ILE A 23 -3.979 -11.661 -9.055 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.544 -12.128 -7.687 1.00 0.00 C ATOM 386 CG2 ILE A 23 -4.618 -12.472 -10.196 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.071 -12.059 -7.549 1.00 0.00 C ATOM 0 H ILE A 23 -2.254 -10.037 -7.929 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.179 -12.826 -8.960 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.233 -10.612 -9.205 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.226 -13.156 -7.513 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.097 -11.519 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.702 -12.371 -10.152 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.258 -12.098 -11.154 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.347 -13.523 -10.091 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.363 -12.407 -6.558 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.402 -11.030 -7.685 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.534 -12.692 -8.306 1.00 0.00 H new ATOM 399 N THR A 24 -1.345 -10.070 -10.502 1.00 0.00 N ATOM 400 CA THR A 24 -0.773 -9.458 -11.719 1.00 0.00 C ATOM 401 C THR A 24 0.669 -8.959 -11.570 1.00 0.00 C ATOM 402 O THR A 24 1.372 -8.870 -12.575 1.00 0.00 O ATOM 403 CB THR A 24 -1.624 -8.265 -12.181 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.657 -7.304 -11.155 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.073 -8.623 -12.507 1.00 0.00 C ATOM 0 H THR A 24 -1.367 -9.427 -9.711 1.00 0.00 H new ATOM 0 HA THR A 24 -0.772 -10.267 -12.449 1.00 0.00 H new ATOM 0 HB THR A 24 -1.156 -7.899 -13.095 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.855 -7.743 -10.302 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.606 -7.727 -12.825 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.094 -9.362 -13.308 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.554 -9.036 -11.620 1.00 0.00 H new ATOM 413 N ASN A 25 1.105 -8.646 -10.340 1.00 0.00 N ATOM 414 CA ASN A 25 2.344 -7.966 -9.927 1.00 0.00 C ATOM 415 C ASN A 25 2.254 -6.424 -9.997 1.00 0.00 C ATOM 416 O ASN A 25 3.242 -5.743 -9.708 1.00 0.00 O ATOM 417 CB ASN A 25 3.610 -8.503 -10.624 1.00 0.00 C ATOM 418 CG ASN A 25 3.757 -10.014 -10.547 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.311 -10.559 -9.605 1.00 0.00 O ATOM 420 ND2 ASN A 25 3.269 -10.720 -11.545 1.00 0.00 N ATOM 0 H ASN A 25 0.540 -8.888 -9.526 1.00 0.00 H new ATOM 0 HA ASN A 25 2.450 -8.220 -8.872 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.593 -8.202 -11.671 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.487 -8.038 -10.173 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.351 -11.737 -11.538 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.809 -10.250 -12.325 1.00 0.00 H new ATOM 427 N ALA A 26 1.089 -5.851 -10.352 1.00 0.00 N ATOM 428 CA ALA A 26 0.906 -4.397 -10.332 1.00 0.00 C ATOM 429 C ALA A 26 1.180 -3.818 -8.928 1.00 0.00 C ATOM 430 O ALA A 26 0.962 -4.483 -7.916 1.00 0.00 O ATOM 431 CB ALA A 26 -0.501 -4.052 -10.835 1.00 0.00 C ATOM 0 H ALA A 26 0.267 -6.374 -10.654 1.00 0.00 H new ATOM 0 HA ALA A 26 1.631 -3.935 -11.002 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.638 -2.971 -10.820 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.623 -4.419 -11.854 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.243 -4.520 -10.189 1.00 0.00 H new ATOM 437 N SER A 27 1.677 -2.578 -8.863 1.00 0.00 N ATOM 438 CA SER A 27 2.176 -1.950 -7.633 1.00 0.00 C ATOM 439 C SER A 27 1.717 -0.491 -7.567 1.00 0.00 C ATOM 440 O SER A 27 1.933 0.254 -8.520 1.00 0.00 O ATOM 441 CB SER A 27 3.708 -2.015 -7.607 1.00 0.00 C ATOM 442 OG SER A 27 4.157 -3.356 -7.538 1.00 0.00 O ATOM 0 H SER A 27 1.745 -1.970 -9.679 1.00 0.00 H new ATOM 0 HA SER A 27 1.778 -2.485 -6.771 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.111 -1.538 -8.500 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.085 -1.457 -6.750 1.00 0.00 H new ATOM 0 HG SER A 27 5.137 -3.373 -7.524 1.00 0.00 H new ATOM 448 N GLN A 28 1.082 -0.094 -6.457 1.00 0.00 N ATOM 449 CA GLN A 28 0.549 1.254 -6.218 1.00 0.00 C ATOM 450 C GLN A 28 0.780 1.644 -4.750 1.00 0.00 C ATOM 451 O GLN A 28 0.971 0.779 -3.892 1.00 0.00 O ATOM 452 CB GLN A 28 -0.953 1.300 -6.587 1.00 0.00 C ATOM 453 CG GLN A 28 -1.169 1.531 -8.094 1.00 0.00 C ATOM 454 CD GLN A 28 -2.636 1.463 -8.518 1.00 0.00 C ATOM 455 OE1 GLN A 28 -3.100 0.484 -9.082 1.00 0.00 O ATOM 456 NE2 GLN A 28 -3.421 2.497 -8.305 1.00 0.00 N ATOM 0 H GLN A 28 0.919 -0.725 -5.672 1.00 0.00 H new ATOM 0 HA GLN A 28 1.069 1.975 -6.848 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.428 0.364 -6.292 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.440 2.096 -6.024 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.766 2.507 -8.365 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.603 0.786 -8.652 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.056 3.326 -7.836 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.394 2.470 -8.609 1.00 0.00 H new ATOM 465 N PHE A 29 0.747 2.941 -4.434 1.00 0.00 N ATOM 466 CA PHE A 29 0.818 3.401 -3.040 1.00 0.00 C ATOM 467 C PHE A 29 -0.576 3.469 -2.411 1.00 0.00 C ATOM 468 O PHE A 29 -0.725 3.353 -1.196 1.00 0.00 O ATOM 469 CB PHE A 29 1.546 4.747 -2.981 1.00 0.00 C ATOM 470 CG PHE A 29 2.968 4.678 -3.511 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.925 3.877 -2.858 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.331 5.380 -4.677 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.234 3.781 -3.360 1.00 0.00 C ATOM 474 CE2 PHE A 29 4.642 5.287 -5.179 1.00 0.00 C ATOM 475 CZ PHE A 29 5.593 4.488 -4.520 1.00 0.00 C ATOM 0 H PHE A 29 0.672 3.691 -5.121 1.00 0.00 H new ATOM 0 HA PHE A 29 1.388 2.682 -2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.985 5.483 -3.557 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.566 5.098 -1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.651 3.333 -1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.601 5.991 -5.187 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.963 3.165 -2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.918 5.830 -6.071 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.599 4.418 -4.905 1.00 0.00 H new ATOM 485 N GLU A 30 -1.598 3.609 -3.255 1.00 0.00 N ATOM 486 CA GLU A 30 -2.998 3.623 -2.882 1.00 0.00 C ATOM 487 C GLU A 30 -3.411 2.221 -2.404 1.00 0.00 C ATOM 488 O GLU A 30 -3.179 1.214 -3.070 1.00 0.00 O ATOM 489 CB GLU A 30 -3.840 4.066 -4.094 1.00 0.00 C ATOM 490 CG GLU A 30 -3.298 5.298 -4.854 1.00 0.00 C ATOM 491 CD GLU A 30 -2.292 4.925 -5.961 1.00 0.00 C ATOM 492 OE1 GLU A 30 -1.094 4.715 -5.649 1.00 0.00 O ATOM 493 OE2 GLU A 30 -2.740 4.778 -7.118 1.00 0.00 O ATOM 0 H GLU A 30 -1.458 3.720 -4.259 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.166 4.327 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.912 3.231 -4.791 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.852 4.285 -3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.133 5.842 -5.297 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.818 5.973 -4.146 1.00 0.00 H new ATOM 500 N ARG A 31 -4.033 2.191 -1.227 1.00 0.00 N ATOM 501 CA ARG A 31 -4.398 1.023 -0.419 1.00 0.00 C ATOM 502 C ARG A 31 -5.812 0.479 -0.734 1.00 0.00 C ATOM 503 O ARG A 31 -6.767 1.053 -0.213 1.00 0.00 O ATOM 504 CB ARG A 31 -4.124 1.479 1.035 1.00 0.00 C ATOM 505 CG ARG A 31 -4.643 0.576 2.159 1.00 0.00 C ATOM 506 CD ARG A 31 -5.757 1.191 3.039 1.00 0.00 C ATOM 507 NE ARG A 31 -6.749 1.991 2.286 1.00 0.00 N ATOM 508 CZ ARG A 31 -7.183 3.225 2.500 1.00 0.00 C ATOM 509 NH1 ARG A 31 -6.816 3.926 3.548 1.00 0.00 N ATOM 510 NH2 ARG A 31 -8.007 3.785 1.646 1.00 0.00 N ATOM 0 H ARG A 31 -4.321 3.058 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.810 0.132 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.046 1.587 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.561 2.469 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.019 -0.347 1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.805 0.304 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.276 0.388 3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.298 1.823 3.799 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.161 1.521 1.480 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.175 3.523 4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.172 4.873 3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.312 3.271 0.820 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.342 4.734 1.809 1.00 0.00 H new