USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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: B 23 HIS : no HD1:sc= -2.74 X(o=-2.7,f=-2.5) USER MOD Set 1.2: B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: B 15 ASN : amide:sc= -0.224 K(o=-0.2,f=-3.7!) USER MOD Set 2.2: B 20 GLN : amide:sc= 0.0212 X(o=-0.2,f=-0.26) USER MOD Single : A 15 ASN : amide:sc= -1.56! C(o=-1.6!,f=-1.1!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.06 K(o=-1.1,f=-2.7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 THR OG1 : rot 41:sc= 0.0552 USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 20.637 -0.153 -20.086 1.00 0.00 N ATOM 16 CA ALA A 13 20.463 0.934 -19.137 1.00 0.00 C ATOM 17 C ALA A 13 20.729 2.267 -19.839 1.00 0.00 C ATOM 18 O ALA A 13 21.782 2.873 -19.649 1.00 0.00 O ATOM 19 CB ALA A 13 21.384 0.713 -17.935 1.00 0.00 C ATOM 0 HA ALA A 13 19.439 0.958 -18.764 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.254 1.528 -17.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.134 -0.233 -17.454 1.00 0.00 H new ATOM 0 HB3 ALA A 13 22.421 0.686 -18.271 1.00 0.00 H new ATOM 25 N LEU A 14 19.756 2.684 -20.635 1.00 0.00 N ATOM 26 CA LEU A 14 19.872 3.934 -21.367 1.00 0.00 C ATOM 27 C LEU A 14 19.160 5.042 -20.590 1.00 0.00 C ATOM 28 O LEU A 14 17.945 4.993 -20.403 1.00 0.00 O ATOM 29 CB LEU A 14 19.365 3.765 -22.801 1.00 0.00 C ATOM 30 CG LEU A 14 20.371 3.198 -23.806 1.00 0.00 C ATOM 31 CD1 LEU A 14 20.378 1.668 -23.769 1.00 0.00 C ATOM 32 CD2 LEU A 14 20.104 3.736 -25.212 1.00 0.00 C ATOM 0 H LEU A 14 18.884 2.179 -20.789 1.00 0.00 H new ATOM 0 HA LEU A 14 20.918 4.228 -21.456 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.493 3.112 -22.782 1.00 0.00 H new ATOM 0 HB3 LEU A 14 19.028 4.736 -23.163 1.00 0.00 H new ATOM 0 HG LEU A 14 21.368 3.532 -23.518 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.101 1.290 -24.492 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.653 1.329 -22.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.385 1.293 -24.019 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.833 3.317 -25.906 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.099 3.452 -25.526 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.189 4.823 -25.208 1.00 0.00 H new ATOM 43 N ASN A 15 19.946 6.018 -20.158 1.00 0.00 N ATOM 44 CA ASN A 15 19.406 7.136 -19.405 1.00 0.00 C ATOM 45 C ASN A 15 19.827 8.447 -20.073 1.00 0.00 C ATOM 46 O ASN A 15 21.015 8.760 -20.139 1.00 0.00 O ATOM 47 CB ASN A 15 19.939 7.144 -17.972 1.00 0.00 C ATOM 48 CG ASN A 15 21.434 7.466 -17.944 1.00 0.00 C ATOM 49 OD1 ASN A 15 22.282 6.622 -18.181 1.00 0.00 O ATOM 50 ND2 ASN A 15 21.709 8.732 -17.642 1.00 0.00 N ATOM 0 H ASN A 15 20.953 6.057 -20.316 1.00 0.00 H new ATOM 0 HA ASN A 15 18.321 7.036 -19.386 1.00 0.00 H new ATOM 0 HB2 ASN A 15 19.394 7.881 -17.382 1.00 0.00 H new ATOM 0 HB3 ASN A 15 19.764 6.172 -17.510 1.00 0.00 H new ATOM 0 HD21 ASN A 15 22.678 9.047 -17.598 1.00 0.00 H new ATOM 0 HD22 ASN A 15 20.951 9.388 -17.454 1.00 0.00 H new ATOM 56 N THR A 16 18.832 9.177 -20.554 1.00 0.00 N ATOM 57 CA THR A 16 19.084 10.446 -21.214 1.00 0.00 C ATOM 58 C THR A 16 18.470 11.596 -20.413 1.00 0.00 C ATOM 59 O THR A 16 17.285 11.892 -20.555 1.00 0.00 O ATOM 60 CB THR A 16 18.550 10.348 -22.644 1.00 0.00 C ATOM 61 OG1 THR A 16 19.425 9.419 -23.280 1.00 0.00 O ATOM 62 CG2 THR A 16 18.748 11.644 -23.434 1.00 0.00 C ATOM 0 H THR A 16 17.848 8.913 -20.500 1.00 0.00 H new ATOM 0 HA THR A 16 20.151 10.661 -21.264 1.00 0.00 H new ATOM 0 HB THR A 16 17.490 10.096 -22.618 1.00 0.00 H new ATOM 0 HG1 THR A 16 19.149 9.295 -24.212 1.00 0.00 H new ATOM 0 HG21 THR A 16 18.352 11.520 -24.442 1.00 0.00 H new ATOM 0 HG22 THR A 16 18.222 12.458 -22.935 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.811 11.878 -23.489 1.00 0.00 H new ATOM 84 N ALA A 18 16.724 12.960 -17.740 1.00 0.00 N ATOM 85 CA ALA A 18 15.796 12.531 -16.706 1.00 0.00 C ATOM 86 C ALA A 18 14.818 11.513 -17.296 1.00 0.00 C ATOM 87 O ALA A 18 13.662 11.445 -16.880 1.00 0.00 O ATOM 88 CB ALA A 18 15.085 13.753 -16.120 1.00 0.00 C ATOM 0 HA ALA A 18 16.328 12.042 -15.890 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.389 13.432 -15.345 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.822 14.430 -15.688 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.537 14.268 -16.909 1.00 0.00 H new ATOM 94 N VAL A 19 15.316 10.749 -18.256 1.00 0.00 N ATOM 95 CA VAL A 19 14.500 9.738 -18.907 1.00 0.00 C ATOM 96 C VAL A 19 15.232 8.394 -18.867 1.00 0.00 C ATOM 97 O VAL A 19 16.362 8.284 -19.339 1.00 0.00 O ATOM 98 CB VAL A 19 14.148 10.184 -20.328 1.00 0.00 C ATOM 99 CG1 VAL A 19 15.381 10.158 -21.233 1.00 0.00 C ATOM 100 CG2 VAL A 19 13.023 9.326 -20.909 1.00 0.00 C ATOM 0 H VAL A 19 16.275 10.809 -18.599 1.00 0.00 H new ATOM 0 HA VAL A 19 13.556 9.611 -18.377 1.00 0.00 H new ATOM 0 HB VAL A 19 13.792 11.213 -20.277 1.00 0.00 H new ATOM 0 HG11 VAL A 19 15.103 10.479 -22.237 1.00 0.00 H new ATOM 0 HG12 VAL A 19 16.140 10.831 -20.834 1.00 0.00 H new ATOM 0 HG13 VAL A 19 15.781 9.145 -21.274 1.00 0.00 H new ATOM 0 HG21 VAL A 19 12.792 9.664 -21.919 1.00 0.00 H new ATOM 0 HG22 VAL A 19 13.339 8.283 -20.938 1.00 0.00 H new ATOM 0 HG23 VAL A 19 12.135 9.419 -20.284 1.00 0.00 H new ATOM 110 N GLN A 20 14.556 7.406 -18.299 1.00 0.00 N ATOM 111 CA GLN A 20 15.128 6.074 -18.191 1.00 0.00 C ATOM 112 C GLN A 20 14.309 5.077 -19.013 1.00 0.00 C ATOM 113 O GLN A 20 13.106 4.932 -18.801 1.00 0.00 O ATOM 114 CB GLN A 20 15.220 5.634 -16.729 1.00 0.00 C ATOM 115 CG GLN A 20 16.559 4.949 -16.445 1.00 0.00 C ATOM 116 CD GLN A 20 17.367 5.732 -15.409 1.00 0.00 C ATOM 117 OE1 GLN A 20 17.243 6.937 -15.268 1.00 0.00 O ATOM 118 NE2 GLN A 20 18.200 4.981 -14.693 1.00 0.00 N ATOM 0 H GLN A 20 13.618 7.501 -17.909 1.00 0.00 H new ATOM 0 HA GLN A 20 16.141 6.101 -18.592 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.105 6.500 -16.077 1.00 0.00 H new ATOM 0 HB3 GLN A 20 14.402 4.951 -16.499 1.00 0.00 H new ATOM 0 HG2 GLN A 20 16.384 3.936 -16.084 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.131 4.864 -17.369 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.255 3.977 -14.862 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.784 5.410 -13.975 1.00 0.00 H new ATOM 125 N LYS A 21 14.994 4.416 -19.934 1.00 0.00 N ATOM 126 CA LYS A 21 14.345 3.437 -20.789 1.00 0.00 C ATOM 127 C LYS A 21 14.934 2.052 -20.509 1.00 0.00 C ATOM 128 O LYS A 21 15.486 1.415 -21.404 1.00 0.00 O ATOM 129 CB LYS A 21 14.440 3.859 -22.257 1.00 0.00 C ATOM 130 CG LYS A 21 15.899 3.940 -22.710 1.00 0.00 C ATOM 131 CD LYS A 21 16.015 4.645 -24.063 1.00 0.00 C ATOM 132 CE LYS A 21 16.319 6.134 -23.881 1.00 0.00 C ATOM 133 NZ LYS A 21 16.743 6.737 -25.165 1.00 0.00 N ATOM 0 H LYS A 21 15.992 4.539 -20.107 1.00 0.00 H new ATOM 0 HA LYS A 21 13.280 3.383 -20.565 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.901 3.145 -22.880 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.959 4.828 -22.393 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.486 4.477 -21.965 1.00 0.00 H new ATOM 0 HG3 LYS A 21 16.317 2.936 -22.782 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.804 4.179 -24.654 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.086 4.525 -24.620 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.435 6.649 -23.505 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.104 6.263 -23.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.945 7.747 -25.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.599 6.257 -25.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.982 6.631 -25.866 1.00 0.00 H new ATOM 142 N TRP A 22 14.794 1.626 -19.262 1.00 0.00 N ATOM 143 CA TRP A 22 15.304 0.329 -18.853 1.00 0.00 C ATOM 144 C TRP A 22 14.160 -0.682 -18.950 1.00 0.00 C ATOM 145 O TRP A 22 13.066 -0.437 -18.442 1.00 0.00 O ATOM 146 CB TRP A 22 15.922 0.399 -17.455 1.00 0.00 C ATOM 147 CG TRP A 22 14.895 0.420 -16.321 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.981 1.362 -16.053 1.00 0.00 C ATOM 149 CD2 TRP A 22 14.714 -0.590 -15.307 1.00 0.00 C ATOM 150 NE1 TRP A 22 13.227 1.035 -14.945 1.00 0.00 N ATOM 151 CE2 TRP A 22 13.686 -0.190 -14.476 1.00 0.00 C ATOM 152 CE3 TRP A 22 15.396 -1.802 -15.097 1.00 0.00 C ATOM 153 CZ2 TRP A 22 13.249 -0.944 -13.380 1.00 0.00 C ATOM 154 CZ3 TRP A 22 14.946 -2.543 -13.998 1.00 0.00 C ATOM 155 CH2 TRP A 22 13.913 -2.155 -13.153 1.00 0.00 C ATOM 0 H TRP A 22 14.335 2.156 -18.522 1.00 0.00 H new ATOM 0 HA TRP A 22 16.110 0.007 -19.512 1.00 0.00 H new ATOM 0 HB2 TRP A 22 16.582 -0.457 -17.318 1.00 0.00 H new ATOM 0 HB3 TRP A 22 16.541 1.293 -17.387 1.00 0.00 H new ATOM 0 HD1 TRP A 22 13.851 2.264 -16.632 1.00 0.00 H new ATOM 0 HE1 TRP A 22 12.471 1.590 -14.544 1.00 0.00 H new ATOM 0 HE3 TRP A 22 16.203 -2.135 -15.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.443 -0.609 -12.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 15.436 -3.483 -13.792 1.00 0.00 H new ATOM 0 HH2 TRP A 22 13.624 -2.785 -12.325 1.00 0.00 H new ATOM 165 N HIS A 23 14.451 -1.796 -19.606 1.00 0.00 N ATOM 166 CA HIS A 23 13.460 -2.844 -19.776 1.00 0.00 C ATOM 167 C HIS A 23 13.790 -4.018 -18.852 1.00 0.00 C ATOM 168 O HIS A 23 14.797 -4.698 -19.041 1.00 0.00 O ATOM 169 CB HIS A 23 13.354 -3.259 -21.245 1.00 0.00 C ATOM 170 CG HIS A 23 12.870 -4.673 -21.452 1.00 0.00 C ATOM 171 ND1 HIS A 23 13.730 -5.748 -21.593 1.00 0.00 N ATOM 172 CD2 HIS A 23 11.605 -5.179 -21.537 1.00 0.00 C ATOM 173 CE1 HIS A 23 13.006 -6.846 -21.756 1.00 0.00 C ATOM 174 NE2 HIS A 23 11.689 -6.491 -21.723 1.00 0.00 N ATOM 0 H HIS A 23 15.359 -1.995 -20.026 1.00 0.00 H new ATOM 0 HA HIS A 23 12.477 -2.468 -19.492 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.676 -2.576 -21.756 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.332 -3.149 -21.714 1.00 0.00 H new ATOM 0 HD1 HIS A 23 14.749 -5.703 -21.575 1.00 0.00 H new ATOM 0 HD2 HIS A 23 10.691 -4.609 -21.465 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.391 -7.846 -21.891 1.00 0.00 H new ATOM 181 N PHE A 24 12.923 -4.219 -17.871 1.00 0.00 N ATOM 182 CA PHE A 24 13.109 -5.299 -16.917 1.00 0.00 C ATOM 183 C PHE A 24 11.812 -6.085 -16.718 1.00 0.00 C ATOM 184 O PHE A 24 10.859 -5.581 -16.127 1.00 0.00 O ATOM 185 CB PHE A 24 13.510 -4.655 -15.587 1.00 0.00 C ATOM 186 CG PHE A 24 13.820 -5.663 -14.477 1.00 0.00 C ATOM 187 CD1 PHE A 24 14.998 -6.343 -14.487 1.00 0.00 C ATOM 188 CD2 PHE A 24 12.918 -5.877 -13.482 1.00 0.00 C ATOM 189 CE1 PHE A 24 15.285 -7.277 -13.457 1.00 0.00 C ATOM 190 CE2 PHE A 24 13.206 -6.811 -12.452 1.00 0.00 C ATOM 191 CZ PHE A 24 14.384 -7.492 -12.462 1.00 0.00 C ATOM 0 H PHE A 24 12.089 -3.652 -17.716 1.00 0.00 H new ATOM 0 HA PHE A 24 13.869 -5.991 -17.281 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.386 -4.027 -15.749 1.00 0.00 H new ATOM 0 HB3 PHE A 24 12.705 -4.000 -15.255 1.00 0.00 H new ATOM 0 HD1 PHE A 24 15.714 -6.173 -15.277 1.00 0.00 H new ATOM 0 HD2 PHE A 24 11.983 -5.337 -13.475 1.00 0.00 H new ATOM 0 HE1 PHE A 24 16.220 -7.817 -13.464 1.00 0.00 H new ATOM 0 HE2 PHE A 24 12.490 -6.981 -11.661 1.00 0.00 H new ATOM 0 HZ PHE A 24 14.603 -8.203 -11.679 1.00 0.00 H new ATOM 200 N VAL A 25 11.818 -7.310 -17.224 1.00 0.00 N ATOM 201 CA VAL A 25 10.653 -8.172 -17.110 1.00 0.00 C ATOM 202 C VAL A 25 11.018 -9.409 -16.288 1.00 0.00 C ATOM 203 O VAL A 25 11.913 -10.166 -16.661 1.00 0.00 O ATOM 204 CB VAL A 25 10.119 -8.516 -18.502 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.899 -7.251 -19.334 1.00 0.00 C ATOM 206 CG2 VAL A 25 11.053 -9.491 -19.222 1.00 0.00 C ATOM 0 H VAL A 25 12.610 -7.726 -17.714 1.00 0.00 H new ATOM 0 HA VAL A 25 9.848 -7.658 -16.585 1.00 0.00 H new ATOM 0 HB VAL A 25 9.154 -9.007 -18.378 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.519 -7.524 -20.318 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.177 -6.607 -18.833 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.844 -6.719 -19.444 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.650 -9.719 -20.209 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.039 -9.039 -19.328 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.136 -10.411 -18.643 1.00 0.00 H new ATOM 216 N LEU A 26 10.307 -9.575 -15.181 1.00 0.00 N ATOM 217 CA LEU A 26 10.546 -10.708 -14.302 1.00 0.00 C ATOM 218 C LEU A 26 9.389 -11.701 -14.432 1.00 0.00 C ATOM 219 O LEU A 26 8.239 -11.358 -14.164 1.00 0.00 O ATOM 220 CB LEU A 26 10.788 -10.231 -12.869 1.00 0.00 C ATOM 221 CG LEU A 26 12.104 -10.678 -12.226 1.00 0.00 C ATOM 222 CD1 LEU A 26 12.428 -9.831 -10.994 1.00 0.00 C ATOM 223 CD2 LEU A 26 12.076 -12.173 -11.905 1.00 0.00 C ATOM 0 H LEU A 26 9.566 -8.945 -14.873 1.00 0.00 H new ATOM 0 HA LEU A 26 11.454 -11.235 -14.596 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.753 -9.142 -12.859 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.965 -10.582 -12.246 1.00 0.00 H new ATOM 0 HG LEU A 26 12.908 -10.519 -12.945 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.367 -10.169 -10.557 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.520 -8.785 -11.286 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.628 -9.935 -10.261 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.022 -12.465 -11.449 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.260 -12.381 -11.213 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.926 -12.740 -12.824 1.00 0.00 H new ATOM 248 N GLY A 28 6.758 -13.153 -16.094 1.00 0.00 N ATOM 249 CA GLY A 28 5.867 -12.869 -17.205 1.00 0.00 C ATOM 250 C GLY A 28 5.203 -11.501 -17.041 1.00 0.00 C ATOM 251 O GLY A 28 4.011 -11.349 -17.305 1.00 0.00 O ATOM 0 HA2 GLY A 28 6.426 -12.896 -18.140 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.102 -13.643 -17.269 1.00 0.00 H new ATOM 255 N TYR A 29 6.003 -10.540 -16.605 1.00 0.00 N ATOM 256 CA TYR A 29 5.509 -9.188 -16.401 1.00 0.00 C ATOM 257 C TYR A 29 6.339 -8.175 -17.192 1.00 0.00 C ATOM 258 O TYR A 29 7.553 -8.090 -17.015 1.00 0.00 O ATOM 259 CB TYR A 29 5.666 -8.903 -14.906 1.00 0.00 C ATOM 260 CG TYR A 29 4.454 -9.310 -14.064 1.00 0.00 C ATOM 261 CD1 TYR A 29 4.047 -10.628 -14.033 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.769 -8.358 -13.337 1.00 0.00 C ATOM 263 CE1 TYR A 29 2.908 -11.012 -13.240 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.628 -8.742 -12.545 1.00 0.00 C ATOM 265 CZ TYR A 29 2.254 -10.049 -12.537 1.00 0.00 C ATOM 266 OH TYR A 29 1.178 -10.411 -11.787 1.00 0.00 O ATOM 0 H TYR A 29 6.991 -10.670 -16.387 1.00 0.00 H new ATOM 0 HA TYR A 29 4.475 -9.102 -16.737 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.546 -9.430 -14.537 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.851 -7.838 -14.767 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.583 -11.372 -14.604 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.088 -7.326 -13.362 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.581 -12.041 -13.204 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.082 -8.008 -11.971 1.00 0.00 H new ATOM 0 HH TYR A 29 0.811 -9.621 -11.339 1.00 0.00 H new ATOM 275 N LYS A 30 5.651 -7.432 -18.046 1.00 0.00 N ATOM 276 CA LYS A 30 6.310 -6.429 -18.865 1.00 0.00 C ATOM 277 C LYS A 30 5.952 -5.036 -18.341 1.00 0.00 C ATOM 278 O LYS A 30 4.859 -4.533 -18.598 1.00 0.00 O ATOM 279 CB LYS A 30 5.971 -6.635 -20.343 1.00 0.00 C ATOM 280 CG LYS A 30 4.483 -6.392 -20.604 1.00 0.00 C ATOM 281 CD LYS A 30 4.074 -6.925 -21.977 1.00 0.00 C ATOM 282 CE LYS A 30 3.069 -8.071 -21.843 1.00 0.00 C ATOM 283 NZ LYS A 30 3.524 -9.253 -22.610 1.00 0.00 N ATOM 0 H LYS A 30 4.644 -7.504 -18.189 1.00 0.00 H new ATOM 0 HA LYS A 30 7.393 -6.530 -18.794 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.566 -5.957 -20.954 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.235 -7.649 -20.642 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.890 -6.879 -19.830 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.269 -5.325 -20.546 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.637 -6.120 -22.568 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.957 -7.272 -22.514 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.949 -8.336 -20.793 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.092 -7.750 -22.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.830 -10.021 -22.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.616 -9.001 -23.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.446 -9.569 -22.247 1.00 0.00 H new ATOM 292 N CYS A 31 6.895 -4.452 -17.617 1.00 0.00 N ATOM 293 CA CYS A 31 6.694 -3.126 -17.056 1.00 0.00 C ATOM 294 C CYS A 31 7.912 -2.268 -17.400 1.00 0.00 C ATOM 295 O CYS A 31 8.941 -2.348 -16.731 1.00 0.00 O ATOM 296 CB CYS A 31 6.444 -3.183 -15.546 1.00 0.00 C ATOM 297 SG CYS A 31 5.701 -1.670 -14.834 1.00 0.00 S ATOM 0 H CYS A 31 7.800 -4.872 -17.406 1.00 0.00 H new ATOM 0 HA CYS A 31 5.801 -2.677 -17.490 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.789 -4.028 -15.332 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.391 -3.378 -15.042 1.00 0.00 H new ATOM 301 N GLU A 32 7.755 -1.466 -18.443 1.00 0.00 N ATOM 302 CA GLU A 32 8.830 -0.594 -18.885 1.00 0.00 C ATOM 303 C GLU A 32 8.396 0.871 -18.793 1.00 0.00 C ATOM 304 O GLU A 32 7.241 1.198 -19.061 1.00 0.00 O ATOM 305 CB GLU A 32 9.273 -0.947 -20.306 1.00 0.00 C ATOM 306 CG GLU A 32 8.162 -0.657 -21.316 1.00 0.00 C ATOM 307 CD GLU A 32 7.382 -1.929 -21.652 1.00 0.00 C ATOM 308 OE1 GLU A 32 7.205 -2.797 -20.783 1.00 0.00 O ATOM 309 OE2 GLU A 32 6.950 -1.999 -22.866 1.00 0.00 O ATOM 0 H GLU A 32 6.900 -1.402 -18.995 1.00 0.00 H new ATOM 0 HA GLU A 32 9.686 -0.741 -18.226 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.163 -0.375 -20.566 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.547 -2.001 -20.354 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.484 0.094 -20.910 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.593 -0.239 -22.226 1.00 0.00 H new ATOM 315 N ILE A 33 9.347 1.713 -18.414 1.00 0.00 N ATOM 316 CA ILE A 33 9.077 3.135 -18.284 1.00 0.00 C ATOM 317 C ILE A 33 9.739 3.884 -19.443 1.00 0.00 C ATOM 318 O ILE A 33 10.965 3.962 -19.516 1.00 0.00 O ATOM 319 CB ILE A 33 9.504 3.637 -16.905 1.00 0.00 C ATOM 320 CG1 ILE A 33 8.753 2.897 -15.795 1.00 0.00 C ATOM 321 CG2 ILE A 33 9.335 5.155 -16.796 1.00 0.00 C ATOM 322 CD1 ILE A 33 7.255 3.202 -15.849 1.00 0.00 C ATOM 0 H ILE A 33 10.304 1.438 -18.193 1.00 0.00 H new ATOM 0 HA ILE A 33 8.006 3.327 -18.350 1.00 0.00 H new ATOM 0 HB ILE A 33 10.565 3.421 -16.777 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.913 1.824 -15.896 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.152 3.189 -14.824 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.646 5.485 -15.805 1.00 0.00 H new ATOM 0 HG22 ILE A 33 9.950 5.645 -17.551 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.289 5.417 -16.954 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.745 2.664 -15.050 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.097 4.273 -15.723 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.854 2.887 -16.812 1.00 0.00 H new ATOM 333 N LEU A 34 8.900 4.415 -20.320 1.00 0.00 N ATOM 334 CA LEU A 34 9.389 5.154 -21.472 1.00 0.00 C ATOM 335 C LEU A 34 8.835 6.579 -21.430 1.00 0.00 C ATOM 336 O LEU A 34 8.042 6.966 -22.288 1.00 0.00 O ATOM 337 CB LEU A 34 9.065 4.405 -22.765 1.00 0.00 C ATOM 338 CG LEU A 34 10.006 3.255 -23.129 1.00 0.00 C ATOM 339 CD1 LEU A 34 9.319 2.257 -24.063 1.00 0.00 C ATOM 340 CD2 LEU A 34 11.317 3.783 -23.719 1.00 0.00 C ATOM 0 H LEU A 34 7.884 4.348 -20.256 1.00 0.00 H new ATOM 0 HA LEU A 34 10.476 5.234 -21.441 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.053 4.009 -22.688 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.065 5.122 -23.586 1.00 0.00 H new ATOM 0 HG LEU A 34 10.257 2.719 -22.214 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.011 1.450 -24.306 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.438 1.844 -23.570 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.018 2.764 -24.979 1.00 0.00 H new ATOM 0 HD21 LEU A 34 11.967 2.945 -23.969 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.105 4.359 -24.620 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.813 4.422 -22.989 1.00 0.00 H new ATOM 351 N ALA A 35 9.273 7.321 -20.424 1.00 0.00 N ATOM 352 CA ALA A 35 8.830 8.696 -20.259 1.00 0.00 C ATOM 353 C ALA A 35 10.034 9.632 -20.377 1.00 0.00 C ATOM 354 O ALA A 35 10.626 10.018 -19.371 1.00 0.00 O ATOM 355 CB ALA A 35 8.106 8.842 -18.919 1.00 0.00 C ATOM 0 H ALA A 35 9.930 6.997 -19.715 1.00 0.00 H new ATOM 0 HA ALA A 35 8.123 8.968 -21.042 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.774 9.873 -18.795 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.242 8.177 -18.898 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.785 8.580 -18.108 1.00 0.00 H new ATOM 362 N THR B 12 -10.704 0.283 -19.158 1.00 0.00 N ATOM 363 CA THR B 12 -11.523 -0.686 -18.449 1.00 0.00 C ATOM 364 C THR B 12 -10.702 -1.932 -18.111 1.00 0.00 C ATOM 365 O THR B 12 -10.000 -2.469 -18.966 1.00 0.00 O ATOM 366 CB THR B 12 -12.752 -0.984 -19.309 1.00 0.00 C ATOM 367 OG1 THR B 12 -13.551 0.192 -19.194 1.00 0.00 O ATOM 368 CG2 THR B 12 -13.628 -2.088 -18.716 1.00 0.00 C ATOM 0 HA THR B 12 -11.865 -0.291 -17.492 1.00 0.00 H new ATOM 0 HB THR B 12 -12.432 -1.273 -20.310 1.00 0.00 H new ATOM 0 HG1 THR B 12 -12.975 0.984 -19.234 1.00 0.00 H new ATOM 0 HG21 THR B 12 -14.486 -2.260 -19.366 1.00 0.00 H new ATOM 0 HG22 THR B 12 -13.048 -3.007 -18.631 1.00 0.00 H new ATOM 0 HG23 THR B 12 -13.975 -1.786 -17.728 1.00 0.00 H new ATOM 376 N ALA B 13 -10.817 -2.355 -16.860 1.00 0.00 N ATOM 377 CA ALA B 13 -10.095 -3.528 -16.398 1.00 0.00 C ATOM 378 C ALA B 13 -11.097 -4.603 -15.972 1.00 0.00 C ATOM 379 O ALA B 13 -12.093 -4.303 -15.315 1.00 0.00 O ATOM 380 CB ALA B 13 -9.149 -3.130 -15.263 1.00 0.00 C ATOM 0 H ALA B 13 -11.399 -1.906 -16.153 1.00 0.00 H new ATOM 0 HA ALA B 13 -9.486 -3.945 -17.200 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -8.607 -4.010 -14.916 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -8.439 -2.386 -15.625 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.726 -2.711 -14.439 1.00 0.00 H new ATOM 386 N LEU B 14 -10.798 -5.833 -16.363 1.00 0.00 N ATOM 387 CA LEU B 14 -11.659 -6.955 -16.029 1.00 0.00 C ATOM 388 C LEU B 14 -10.890 -7.938 -15.146 1.00 0.00 C ATOM 389 O LEU B 14 -9.794 -8.369 -15.500 1.00 0.00 O ATOM 390 CB LEU B 14 -12.232 -7.586 -17.300 1.00 0.00 C ATOM 391 CG LEU B 14 -13.089 -8.838 -17.098 1.00 0.00 C ATOM 392 CD1 LEU B 14 -14.404 -8.495 -16.396 1.00 0.00 C ATOM 393 CD2 LEU B 14 -13.321 -9.563 -18.426 1.00 0.00 C ATOM 0 H LEU B 14 -9.971 -6.077 -16.908 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.520 -6.617 -15.452 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -12.834 -6.837 -17.815 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.404 -7.839 -17.962 1.00 0.00 H new ATOM 0 HG LEU B 14 -12.545 -9.523 -16.447 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -14.994 -9.402 -16.265 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -14.192 -8.056 -15.421 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -14.964 -7.782 -17.001 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -13.933 -10.449 -18.255 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -13.834 -8.897 -19.120 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -12.362 -9.861 -18.850 1.00 0.00 H new ATOM 404 N ASN B 15 -11.494 -8.266 -14.013 1.00 0.00 N ATOM 405 CA ASN B 15 -10.880 -9.191 -13.077 1.00 0.00 C ATOM 406 C ASN B 15 -11.807 -10.390 -12.868 1.00 0.00 C ATOM 407 O ASN B 15 -12.737 -10.328 -12.065 1.00 0.00 O ATOM 408 CB ASN B 15 -10.650 -8.529 -11.717 1.00 0.00 C ATOM 409 CG ASN B 15 -10.191 -9.552 -10.678 1.00 0.00 C ATOM 410 OD1 ASN B 15 -9.062 -10.015 -10.681 1.00 0.00 O ATOM 411 ND2 ASN B 15 -11.127 -9.880 -9.792 1.00 0.00 N ATOM 0 H ASN B 15 -12.403 -7.907 -13.722 1.00 0.00 H new ATOM 0 HA ASN B 15 -9.922 -9.503 -13.493 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -9.901 -7.743 -11.814 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -11.571 -8.052 -11.381 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -10.919 -10.557 -9.058 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -12.052 -9.454 -9.847 1.00 0.00 H new ATOM 417 N THR B 16 -11.521 -11.453 -13.605 1.00 0.00 N ATOM 418 CA THR B 16 -12.318 -12.665 -13.511 1.00 0.00 C ATOM 419 C THR B 16 -11.471 -13.821 -12.978 1.00 0.00 C ATOM 420 O THR B 16 -10.780 -14.493 -13.743 1.00 0.00 O ATOM 421 CB THR B 16 -12.925 -12.940 -14.889 1.00 0.00 C ATOM 422 OG1 THR B 16 -13.456 -14.258 -14.776 1.00 0.00 O ATOM 423 CG2 THR B 16 -11.862 -13.059 -15.983 1.00 0.00 C ATOM 0 H THR B 16 -10.749 -11.501 -14.270 1.00 0.00 H new ATOM 0 HA THR B 16 -13.134 -12.547 -12.798 1.00 0.00 H new ATOM 0 HB THR B 16 -13.622 -12.142 -15.145 1.00 0.00 H new ATOM 0 HG1 THR B 16 -13.871 -14.517 -15.625 1.00 0.00 H new ATOM 0 HG21 THR B 16 -12.345 -13.254 -16.940 1.00 0.00 H new ATOM 0 HG22 THR B 16 -11.297 -12.129 -16.044 1.00 0.00 H new ATOM 0 HG23 THR B 16 -11.185 -13.879 -15.745 1.00 0.00 H new ATOM 445 N ALA B 18 -8.483 -15.608 -11.401 1.00 0.00 N ATOM 446 CA ALA B 18 -7.047 -15.392 -11.368 1.00 0.00 C ATOM 447 C ALA B 18 -6.581 -14.877 -12.731 1.00 0.00 C ATOM 448 O ALA B 18 -5.458 -15.152 -13.152 1.00 0.00 O ATOM 449 CB ALA B 18 -6.344 -16.690 -10.965 1.00 0.00 C ATOM 0 HA ALA B 18 -6.790 -14.637 -10.625 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -5.266 -16.528 -10.940 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -6.687 -16.998 -9.977 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -6.577 -17.470 -11.690 1.00 0.00 H new ATOM 455 N VAL B 19 -7.467 -14.139 -13.384 1.00 0.00 N ATOM 456 CA VAL B 19 -7.161 -13.584 -14.691 1.00 0.00 C ATOM 457 C VAL B 19 -7.258 -12.057 -14.627 1.00 0.00 C ATOM 458 O VAL B 19 -8.355 -11.501 -14.613 1.00 0.00 O ATOM 459 CB VAL B 19 -8.080 -14.196 -15.749 1.00 0.00 C ATOM 460 CG1 VAL B 19 -7.947 -13.461 -17.084 1.00 0.00 C ATOM 461 CG2 VAL B 19 -7.802 -15.692 -15.916 1.00 0.00 C ATOM 0 H VAL B 19 -8.397 -13.913 -13.032 1.00 0.00 H new ATOM 0 HA VAL B 19 -6.141 -13.834 -14.982 1.00 0.00 H new ATOM 0 HB VAL B 19 -9.108 -14.082 -15.406 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -8.611 -13.917 -17.818 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -8.217 -12.413 -16.951 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -6.917 -13.528 -17.435 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -8.469 -16.104 -16.674 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -6.767 -15.837 -16.225 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.972 -16.202 -14.968 1.00 0.00 H new ATOM 471 N GLN B 20 -6.095 -11.424 -14.589 1.00 0.00 N ATOM 472 CA GLN B 20 -6.035 -9.974 -14.527 1.00 0.00 C ATOM 473 C GLN B 20 -5.314 -9.419 -15.757 1.00 0.00 C ATOM 474 O GLN B 20 -4.094 -9.530 -15.868 1.00 0.00 O ATOM 475 CB GLN B 20 -5.357 -9.507 -13.236 1.00 0.00 C ATOM 476 CG GLN B 20 -6.369 -9.395 -12.095 1.00 0.00 C ATOM 477 CD GLN B 20 -5.665 -9.402 -10.737 1.00 0.00 C ATOM 478 OE1 GLN B 20 -4.709 -8.681 -10.500 1.00 0.00 O ATOM 479 NE2 GLN B 20 -6.190 -10.252 -9.859 1.00 0.00 N ATOM 0 H GLN B 20 -5.187 -11.889 -14.600 1.00 0.00 H new ATOM 0 HA GLN B 20 -7.054 -9.588 -14.523 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -4.569 -10.208 -12.961 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -4.880 -8.541 -13.400 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -6.946 -8.477 -12.205 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -7.075 -10.224 -12.147 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -6.991 -10.827 -10.122 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -5.792 -10.329 -8.923 1.00 0.00 H new ATOM 486 N LYS B 21 -6.098 -8.833 -16.649 1.00 0.00 N ATOM 487 CA LYS B 21 -5.549 -8.260 -17.867 1.00 0.00 C ATOM 488 C LYS B 21 -5.848 -6.760 -17.900 1.00 0.00 C ATOM 489 O LYS B 21 -6.754 -6.319 -18.605 1.00 0.00 O ATOM 490 CB LYS B 21 -6.063 -9.017 -19.094 1.00 0.00 C ATOM 491 CG LYS B 21 -5.124 -10.166 -19.463 1.00 0.00 C ATOM 492 CD LYS B 21 -5.751 -11.066 -20.530 1.00 0.00 C ATOM 493 CE LYS B 21 -5.005 -12.397 -20.633 1.00 0.00 C ATOM 494 NZ LYS B 21 -5.820 -13.393 -21.364 1.00 0.00 N ATOM 0 H LYS B 21 -7.109 -8.742 -16.553 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.465 -8.369 -17.884 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -7.060 -9.408 -18.893 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -6.153 -8.332 -19.937 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -4.179 -9.765 -19.830 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -4.897 -10.754 -18.574 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -6.797 -11.250 -20.287 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -5.732 -10.559 -21.495 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -4.055 -12.249 -21.146 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -4.774 -12.769 -19.635 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -5.299 -14.291 -21.425 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -6.716 -13.546 -20.859 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -6.019 -13.043 -22.323 1.00 0.00 H new ATOM 503 N TRP B 22 -5.067 -6.018 -17.128 1.00 0.00 N ATOM 504 CA TRP B 22 -5.236 -4.576 -17.060 1.00 0.00 C ATOM 505 C TRP B 22 -3.966 -3.924 -17.610 1.00 0.00 C ATOM 506 O TRP B 22 -2.858 -4.353 -17.293 1.00 0.00 O ATOM 507 CB TRP B 22 -5.569 -4.130 -15.635 1.00 0.00 C ATOM 508 CG TRP B 22 -4.381 -4.192 -14.671 1.00 0.00 C ATOM 509 CD1 TRP B 22 -3.780 -5.281 -14.172 1.00 0.00 C ATOM 510 CD2 TRP B 22 -3.672 -3.069 -14.107 1.00 0.00 C ATOM 511 NE1 TRP B 22 -2.740 -4.943 -13.331 1.00 0.00 N ATOM 512 CE2 TRP B 22 -2.672 -3.555 -13.290 1.00 0.00 C ATOM 513 CE3 TRP B 22 -3.869 -1.688 -14.281 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -1.791 -2.728 -12.583 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -2.980 -0.875 -13.568 1.00 0.00 C ATOM 516 CH2 TRP B 22 -1.968 -1.349 -12.742 1.00 0.00 C ATOM 0 H TRP B 22 -4.316 -6.388 -16.545 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.082 -4.258 -17.669 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -5.948 -3.108 -15.664 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -6.372 -4.757 -15.247 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -4.073 -6.295 -14.400 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -2.133 -5.592 -12.831 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -4.645 -1.286 -14.915 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -1.016 -3.133 -11.949 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -3.088 0.195 -13.667 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -1.321 -0.656 -12.225 1.00 0.00 H new ATOM 526 N HIS B 23 -4.170 -2.900 -18.424 1.00 0.00 N ATOM 527 CA HIS B 23 -3.054 -2.184 -19.021 1.00 0.00 C ATOM 528 C HIS B 23 -3.079 -0.724 -18.565 1.00 0.00 C ATOM 529 O HIS B 23 -4.129 -0.085 -18.575 1.00 0.00 O ATOM 530 CB HIS B 23 -3.068 -2.332 -20.544 1.00 0.00 C ATOM 531 CG HIS B 23 -1.846 -1.764 -21.226 1.00 0.00 C ATOM 532 ND1 HIS B 23 -1.833 -1.403 -22.562 1.00 0.00 N ATOM 533 CD2 HIS B 23 -0.598 -1.497 -20.742 1.00 0.00 C ATOM 534 CE1 HIS B 23 -0.626 -0.943 -22.859 1.00 0.00 C ATOM 535 NE2 HIS B 23 0.137 -1.001 -21.731 1.00 0.00 N ATOM 0 H HIS B 23 -5.091 -2.548 -18.685 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.113 -2.617 -18.681 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -3.154 -3.389 -20.796 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -3.955 -1.837 -20.939 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -0.265 -1.661 -19.728 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -0.303 -0.585 -23.826 1.00 0.00 H new ATOM 0 HE2 HIS B 23 1.112 -0.711 -21.658 1.00 0.00 H new ATOM 542 N PHE B 24 -1.908 -0.239 -18.179 1.00 0.00 N ATOM 543 CA PHE B 24 -1.781 1.135 -17.722 1.00 0.00 C ATOM 544 C PHE B 24 -0.800 1.916 -18.597 1.00 0.00 C ATOM 545 O PHE B 24 0.395 1.960 -18.310 1.00 0.00 O ATOM 546 CB PHE B 24 -1.239 1.081 -16.291 1.00 0.00 C ATOM 547 CG PHE B 24 -1.145 2.448 -15.611 1.00 0.00 C ATOM 548 CD1 PHE B 24 -0.013 3.192 -15.733 1.00 0.00 C ATOM 549 CD2 PHE B 24 -2.193 2.919 -14.883 1.00 0.00 C ATOM 550 CE1 PHE B 24 0.075 4.461 -15.101 1.00 0.00 C ATOM 551 CE2 PHE B 24 -2.105 4.188 -14.251 1.00 0.00 C ATOM 552 CZ PHE B 24 -0.973 4.932 -14.373 1.00 0.00 C ATOM 0 H PHE B 24 -1.039 -0.773 -18.173 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.748 1.635 -17.773 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.881 0.433 -15.694 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.249 0.624 -16.305 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.819 2.818 -16.311 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.092 2.328 -14.786 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.974 5.052 -15.198 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.937 4.562 -13.673 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.906 5.897 -13.892 1.00 0.00 H new ATOM 561 N VAL B 25 -1.341 2.513 -19.649 1.00 0.00 N ATOM 562 CA VAL B 25 -0.528 3.291 -20.569 1.00 0.00 C ATOM 563 C VAL B 25 -1.047 4.729 -20.610 1.00 0.00 C ATOM 564 O VAL B 25 -1.563 5.178 -21.633 1.00 0.00 O ATOM 565 CB VAL B 25 -0.509 2.622 -21.945 1.00 0.00 C ATOM 566 CG1 VAL B 25 -1.910 2.590 -22.557 1.00 0.00 C ATOM 567 CG2 VAL B 25 0.482 3.318 -22.879 1.00 0.00 C ATOM 0 H VAL B 25 -2.333 2.474 -19.885 1.00 0.00 H new ATOM 0 HA VAL B 25 0.506 3.329 -20.227 1.00 0.00 H new ATOM 0 HB VAL B 25 -0.177 1.592 -21.813 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -1.869 2.110 -23.535 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -2.579 2.029 -21.905 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -2.282 3.609 -22.669 1.00 0.00 H new ATOM 0 HG21 VAL B 25 0.476 2.823 -23.850 1.00 0.00 H new ATOM 0 HG22 VAL B 25 0.194 4.362 -23.002 1.00 0.00 H new ATOM 0 HG23 VAL B 25 1.483 3.266 -22.451 1.00 0.00 H new ATOM 577 N LEU B 26 -0.894 5.413 -19.486 1.00 0.00 N ATOM 578 CA LEU B 26 -1.340 6.791 -19.381 1.00 0.00 C ATOM 579 C LEU B 26 -0.128 7.701 -19.169 1.00 0.00 C ATOM 580 O LEU B 26 0.875 7.281 -18.593 1.00 0.00 O ATOM 581 CB LEU B 26 -2.409 6.928 -18.295 1.00 0.00 C ATOM 582 CG LEU B 26 -1.894 7.078 -16.862 1.00 0.00 C ATOM 583 CD1 LEU B 26 -1.381 8.498 -16.612 1.00 0.00 C ATOM 584 CD2 LEU B 26 -2.965 6.669 -15.849 1.00 0.00 C ATOM 0 H LEU B 26 -0.467 5.038 -18.639 1.00 0.00 H new ATOM 0 HA LEU B 26 -1.818 7.107 -20.308 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -3.028 7.794 -18.530 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -3.056 6.052 -18.338 1.00 0.00 H new ATOM 0 HG LEU B 26 -1.050 6.401 -16.728 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -1.020 8.579 -15.587 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -0.566 8.717 -17.302 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -2.191 9.210 -16.769 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -2.573 6.785 -14.838 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -3.843 7.302 -15.973 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -3.242 5.628 -16.013 1.00 0.00 H new ATOM 609 N GLY B 28 2.853 8.786 -20.073 1.00 0.00 N ATOM 610 CA GLY B 28 3.987 8.412 -20.903 1.00 0.00 C ATOM 611 C GLY B 28 4.688 7.171 -20.346 1.00 0.00 C ATOM 612 O GLY B 28 5.901 7.179 -20.140 1.00 0.00 O ATOM 0 HA2 GLY B 28 3.649 8.217 -21.921 1.00 0.00 H new ATOM 0 HA3 GLY B 28 4.693 9.241 -20.955 1.00 0.00 H new ATOM 616 N TYR B 29 3.895 6.135 -20.117 1.00 0.00 N ATOM 617 CA TYR B 29 4.424 4.890 -19.588 1.00 0.00 C ATOM 618 C TYR B 29 3.830 3.685 -20.322 1.00 0.00 C ATOM 619 O TYR B 29 2.647 3.681 -20.658 1.00 0.00 O ATOM 620 CB TYR B 29 3.996 4.839 -18.121 1.00 0.00 C ATOM 621 CG TYR B 29 4.717 5.851 -17.227 1.00 0.00 C ATOM 622 CD1 TYR B 29 6.090 5.970 -17.287 1.00 0.00 C ATOM 623 CD2 TYR B 29 3.993 6.645 -16.360 1.00 0.00 C ATOM 624 CE1 TYR B 29 6.769 6.922 -16.447 1.00 0.00 C ATOM 625 CE2 TYR B 29 4.671 7.596 -15.519 1.00 0.00 C ATOM 626 CZ TYR B 29 6.025 7.688 -15.604 1.00 0.00 C ATOM 627 OH TYR B 29 6.666 8.587 -14.810 1.00 0.00 O ATOM 0 H TYR B 29 2.889 6.132 -20.288 1.00 0.00 H new ATOM 0 HA TYR B 29 5.507 4.852 -19.709 1.00 0.00 H new ATOM 0 HB2 TYR B 29 2.922 5.016 -18.060 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.176 3.836 -17.735 1.00 0.00 H new ATOM 0 HD1 TYR B 29 6.656 5.348 -17.965 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.918 6.552 -16.313 1.00 0.00 H new ATOM 0 HE1 TYR B 29 7.843 7.026 -16.485 1.00 0.00 H new ATOM 0 HE2 TYR B 29 4.117 8.222 -14.836 1.00 0.00 H new ATOM 0 HH TYR B 29 6.010 9.065 -14.261 1.00 0.00 H new ATOM 636 N LYS B 30 4.679 2.693 -20.548 1.00 0.00 N ATOM 637 CA LYS B 30 4.253 1.486 -21.237 1.00 0.00 C ATOM 638 C LYS B 30 4.454 0.281 -20.315 1.00 0.00 C ATOM 639 O LYS B 30 5.396 -0.488 -20.492 1.00 0.00 O ATOM 640 CB LYS B 30 4.967 1.357 -22.584 1.00 0.00 C ATOM 641 CG LYS B 30 4.050 1.781 -23.733 1.00 0.00 C ATOM 642 CD LYS B 30 3.093 0.651 -24.117 1.00 0.00 C ATOM 643 CE LYS B 30 2.889 0.597 -25.632 1.00 0.00 C ATOM 644 NZ LYS B 30 1.754 -0.289 -25.971 1.00 0.00 N ATOM 0 H LYS B 30 5.659 2.700 -20.266 1.00 0.00 H new ATOM 0 HA LYS B 30 3.190 1.535 -21.471 1.00 0.00 H new ATOM 0 HB2 LYS B 30 5.865 1.974 -22.584 1.00 0.00 H new ATOM 0 HB3 LYS B 30 5.289 0.326 -22.732 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.479 2.662 -23.441 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.651 2.063 -24.598 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.490 -0.302 -23.766 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.133 0.799 -23.622 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.702 1.600 -26.016 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.797 0.235 -26.114 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.630 -0.314 -27.003 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.947 -1.249 -25.622 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 0.886 0.073 -25.526 1.00 0.00 H new ATOM 653 N CYS B 31 3.553 0.157 -19.351 1.00 0.00 N ATOM 654 CA CYS B 31 3.620 -0.941 -18.402 1.00 0.00 C ATOM 655 C CYS B 31 2.345 -1.774 -18.539 1.00 0.00 C ATOM 656 O CYS B 31 1.261 -1.321 -18.174 1.00 0.00 O ATOM 657 CB CYS B 31 3.824 -0.440 -16.971 1.00 0.00 C ATOM 658 SG CYS B 31 3.784 -1.745 -15.688 1.00 0.00 S ATOM 0 H CYS B 31 2.773 0.799 -19.207 1.00 0.00 H new ATOM 0 HA CYS B 31 4.485 -1.565 -18.625 1.00 0.00 H new ATOM 0 HB2 CYS B 31 4.783 0.076 -16.915 1.00 0.00 H new ATOM 0 HB3 CYS B 31 3.052 0.296 -16.745 1.00 0.00 H new ATOM 662 N GLU B 32 2.514 -2.976 -19.069 1.00 0.00 N ATOM 663 CA GLU B 32 1.389 -3.876 -19.259 1.00 0.00 C ATOM 664 C GLU B 32 1.601 -5.166 -18.464 1.00 0.00 C ATOM 665 O GLU B 32 2.721 -5.667 -18.374 1.00 0.00 O ATOM 666 CB GLU B 32 1.172 -4.177 -20.744 1.00 0.00 C ATOM 667 CG GLU B 32 -0.119 -4.968 -20.960 1.00 0.00 C ATOM 668 CD GLU B 32 -0.017 -5.855 -22.202 1.00 0.00 C ATOM 669 OE1 GLU B 32 -0.070 -7.089 -22.090 1.00 0.00 O ATOM 670 OE2 GLU B 32 0.121 -5.219 -23.317 1.00 0.00 O ATOM 0 H GLU B 32 3.414 -3.348 -19.373 1.00 0.00 H new ATOM 0 HA GLU B 32 0.490 -3.386 -18.886 1.00 0.00 H new ATOM 0 HB2 GLU B 32 1.129 -3.244 -21.305 1.00 0.00 H new ATOM 0 HB3 GLU B 32 2.019 -4.743 -21.131 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.323 -5.584 -20.084 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -0.958 -4.280 -21.068 1.00 0.00 H new ATOM 676 N ILE B 33 0.508 -5.668 -17.908 1.00 0.00 N ATOM 677 CA ILE B 33 0.560 -6.890 -17.124 1.00 0.00 C ATOM 678 C ILE B 33 -0.319 -7.953 -17.786 1.00 0.00 C ATOM 679 O ILE B 33 -1.472 -7.689 -18.121 1.00 0.00 O ATOM 680 CB ILE B 33 0.191 -6.607 -15.667 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.138 -5.575 -15.051 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.144 -7.901 -14.852 1.00 0.00 C ATOM 683 CD1 ILE B 33 2.567 -6.118 -14.979 1.00 0.00 C ATOM 0 H ILE B 33 -0.419 -5.250 -17.985 1.00 0.00 H new ATOM 0 HA ILE B 33 1.576 -7.285 -17.101 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.810 -6.177 -15.646 1.00 0.00 H new ATOM 0 HG12 ILE B 33 1.122 -4.661 -15.645 1.00 0.00 H new ATOM 0 HG13 ILE B 33 0.794 -5.312 -14.051 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -0.121 -7.671 -13.820 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.602 -8.572 -15.277 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.121 -8.383 -14.877 1.00 0.00 H new ATOM 0 HD11 ILE B 33 3.220 -5.365 -14.537 1.00 0.00 H new ATOM 0 HD12 ILE B 33 2.584 -7.018 -14.365 1.00 0.00 H new ATOM 0 HD13 ILE B 33 2.916 -6.357 -15.983 1.00 0.00 H new ATOM 694 N LEU B 34 0.261 -9.133 -17.955 1.00 0.00 N ATOM 695 CA LEU B 34 -0.454 -10.237 -18.572 1.00 0.00 C ATOM 696 C LEU B 34 -0.535 -11.402 -17.582 1.00 0.00 C ATOM 697 O LEU B 34 0.211 -12.372 -17.699 1.00 0.00 O ATOM 698 CB LEU B 34 0.185 -10.609 -19.910 1.00 0.00 C ATOM 699 CG LEU B 34 -0.275 -11.931 -20.529 1.00 0.00 C ATOM 700 CD1 LEU B 34 -1.226 -11.687 -21.702 1.00 0.00 C ATOM 701 CD2 LEU B 34 0.923 -12.794 -20.931 1.00 0.00 C ATOM 0 H LEU B 34 1.218 -9.348 -17.675 1.00 0.00 H new ATOM 0 HA LEU B 34 -1.478 -9.945 -18.806 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -0.017 -9.808 -20.621 1.00 0.00 H new ATOM 0 HB3 LEU B 34 1.266 -10.651 -19.775 1.00 0.00 H new ATOM 0 HG LEU B 34 -0.833 -12.486 -19.774 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -1.537 -12.643 -22.123 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -2.103 -11.142 -21.352 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -0.717 -11.102 -22.468 1.00 0.00 H new ATOM 0 HD21 LEU B 34 0.569 -13.728 -21.368 1.00 0.00 H new ATOM 0 HD22 LEU B 34 1.529 -12.258 -21.662 1.00 0.00 H new ATOM 0 HD23 LEU B 34 1.526 -13.012 -20.050 1.00 0.00 H new ATOM 712 N ALA B 35 -1.448 -11.267 -16.632 1.00 0.00 N ATOM 713 CA ALA B 35 -1.636 -12.296 -15.624 1.00 0.00 C ATOM 714 C ALA B 35 -3.059 -12.849 -15.724 1.00 0.00 C ATOM 715 O ALA B 35 -3.650 -12.860 -16.803 1.00 0.00 O ATOM 716 CB ALA B 35 -1.332 -11.717 -14.240 1.00 0.00 C ATOM 0 H ALA B 35 -2.066 -10.461 -16.539 1.00 0.00 H new ATOM 0 HA ALA B 35 -0.948 -13.125 -15.790 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -1.473 -12.489 -13.484 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -0.301 -11.365 -14.211 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -2.005 -10.884 -14.038 1.00 0.00 H new