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 Single : A 15 ASN : amide:sc=-0.00848 K(o=-0.0085,f=-1.2) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.57 X(o=-0.57,f=-0.68) 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 38:sc= 0.157 USER MOD Single : B 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 THR OG1 : rot -170:sc= -0.0786 USER MOD Single : B 20 GLN : amide:sc= -0.0661 K(o=-0.066,f=-1.5!) USER MOD Single : B 21 LYS NZ :NH3+ -155:sc= -1.31 (180deg=-3.09!) USER MOD Single : B 23 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.46) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 18.615 -1.082 -16.006 1.00 0.00 N ATOM 16 CA ALA A 13 17.720 -0.090 -15.434 1.00 0.00 C ATOM 17 C ALA A 13 18.542 1.084 -14.899 1.00 0.00 C ATOM 18 O ALA A 13 18.624 1.289 -13.689 1.00 0.00 O ATOM 19 CB ALA A 13 16.861 -0.743 -14.349 1.00 0.00 C ATOM 0 HA ALA A 13 17.044 0.301 -16.194 1.00 0.00 H new ATOM 0 HB1 ALA A 13 16.190 0.001 -13.920 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.275 -1.551 -14.786 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.506 -1.144 -13.567 1.00 0.00 H new ATOM 25 N LEU A 14 19.130 1.825 -15.828 1.00 0.00 N ATOM 26 CA LEU A 14 19.941 2.974 -15.465 1.00 0.00 C ATOM 27 C LEU A 14 19.403 4.219 -16.173 1.00 0.00 C ATOM 28 O LEU A 14 18.671 4.109 -17.156 1.00 0.00 O ATOM 29 CB LEU A 14 21.419 2.697 -15.748 1.00 0.00 C ATOM 30 CG LEU A 14 22.093 1.662 -14.844 1.00 0.00 C ATOM 31 CD1 LEU A 14 23.369 1.119 -15.489 1.00 0.00 C ATOM 32 CD2 LEU A 14 22.355 2.239 -13.452 1.00 0.00 C ATOM 0 H LEU A 14 19.060 1.651 -16.831 1.00 0.00 H new ATOM 0 HA LEU A 14 19.874 3.163 -14.394 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.514 2.364 -16.782 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.967 3.636 -15.663 1.00 0.00 H new ATOM 0 HG LEU A 14 21.412 0.820 -14.721 1.00 0.00 H new ATOM 0 HD11 LEU A 14 23.828 0.386 -14.826 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.123 0.645 -16.439 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.066 1.939 -15.662 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.834 1.484 -12.829 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.008 3.108 -13.535 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.410 2.537 -12.998 1.00 0.00 H new ATOM 43 N ASN A 15 19.785 5.373 -15.646 1.00 0.00 N ATOM 44 CA ASN A 15 19.350 6.636 -16.215 1.00 0.00 C ATOM 45 C ASN A 15 20.575 7.473 -16.586 1.00 0.00 C ATOM 46 O ASN A 15 21.119 8.191 -15.748 1.00 0.00 O ATOM 47 CB ASN A 15 18.517 7.436 -15.211 1.00 0.00 C ATOM 48 CG ASN A 15 17.274 6.655 -14.784 1.00 0.00 C ATOM 49 OD1 ASN A 15 16.828 5.734 -15.450 1.00 0.00 O ATOM 50 ND2 ASN A 15 16.741 7.070 -13.638 1.00 0.00 N ATOM 0 H ASN A 15 20.391 5.459 -14.830 1.00 0.00 H new ATOM 0 HA ASN A 15 18.743 6.418 -17.094 1.00 0.00 H new ATOM 0 HB2 ASN A 15 19.123 7.670 -14.335 1.00 0.00 H new ATOM 0 HB3 ASN A 15 18.219 8.386 -15.655 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.909 6.611 -13.267 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.164 7.847 -13.130 1.00 0.00 H new ATOM 56 N THR A 16 20.976 7.353 -17.843 1.00 0.00 N ATOM 57 CA THR A 16 22.128 8.089 -18.335 1.00 0.00 C ATOM 58 C THR A 16 21.755 8.889 -19.586 1.00 0.00 C ATOM 59 O THR A 16 20.987 8.417 -20.422 1.00 0.00 O ATOM 60 CB THR A 16 23.263 7.091 -18.568 1.00 0.00 C ATOM 61 OG1 THR A 16 23.873 6.953 -17.288 1.00 0.00 O ATOM 62 CG2 THR A 16 24.375 7.663 -19.451 1.00 0.00 C ATOM 0 H THR A 16 20.523 6.757 -18.536 1.00 0.00 H new ATOM 0 HA THR A 16 22.468 8.825 -17.606 1.00 0.00 H new ATOM 0 HB THR A 16 22.862 6.188 -19.029 1.00 0.00 H new ATOM 0 HG1 THR A 16 24.619 6.321 -17.348 1.00 0.00 H new ATOM 0 HG21 THR A 16 25.155 6.914 -19.584 1.00 0.00 H new ATOM 0 HG22 THR A 16 23.964 7.936 -20.423 1.00 0.00 H new ATOM 0 HG23 THR A 16 24.799 8.547 -18.975 1.00 0.00 H new ATOM 84 N ALA A 18 20.325 12.362 -21.744 1.00 0.00 N ATOM 85 CA ALA A 18 19.028 13.018 -21.785 1.00 0.00 C ATOM 86 C ALA A 18 17.926 11.957 -21.826 1.00 0.00 C ATOM 87 O ALA A 18 16.887 12.112 -21.188 1.00 0.00 O ATOM 88 CB ALA A 18 18.973 13.964 -22.985 1.00 0.00 C ATOM 0 HA ALA A 18 18.873 13.619 -20.889 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.001 14.456 -23.016 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.757 14.715 -22.892 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.122 13.396 -23.903 1.00 0.00 H new ATOM 94 N VAL A 19 18.192 10.904 -22.584 1.00 0.00 N ATOM 95 CA VAL A 19 17.235 9.818 -22.718 1.00 0.00 C ATOM 96 C VAL A 19 17.665 8.654 -21.822 1.00 0.00 C ATOM 97 O VAL A 19 18.838 8.286 -21.797 1.00 0.00 O ATOM 98 CB VAL A 19 17.096 9.421 -24.189 1.00 0.00 C ATOM 99 CG1 VAL A 19 16.260 8.148 -24.337 1.00 0.00 C ATOM 100 CG2 VAL A 19 16.501 10.566 -25.011 1.00 0.00 C ATOM 0 H VAL A 19 19.056 10.779 -23.112 1.00 0.00 H new ATOM 0 HA VAL A 19 16.246 10.136 -22.387 1.00 0.00 H new ATOM 0 HB VAL A 19 18.094 9.213 -24.576 1.00 0.00 H new ATOM 0 HG11 VAL A 19 16.177 7.888 -25.392 1.00 0.00 H new ATOM 0 HG12 VAL A 19 16.742 7.332 -23.799 1.00 0.00 H new ATOM 0 HG13 VAL A 19 15.265 8.316 -23.925 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.413 10.258 -26.053 1.00 0.00 H new ATOM 0 HG22 VAL A 19 15.514 10.819 -24.622 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.151 11.438 -24.944 1.00 0.00 H new ATOM 110 N GLN A 20 16.690 8.106 -21.111 1.00 0.00 N ATOM 111 CA GLN A 20 16.952 6.991 -20.217 1.00 0.00 C ATOM 112 C GLN A 20 16.192 5.746 -20.684 1.00 0.00 C ATOM 113 O GLN A 20 15.147 5.856 -21.321 1.00 0.00 O ATOM 114 CB GLN A 20 16.588 7.346 -18.775 1.00 0.00 C ATOM 115 CG GLN A 20 17.117 8.733 -18.402 1.00 0.00 C ATOM 116 CD GLN A 20 15.990 9.627 -17.878 1.00 0.00 C ATOM 117 OE1 GLN A 20 15.353 9.344 -16.877 1.00 0.00 O ATOM 118 NE2 GLN A 20 15.783 10.718 -18.609 1.00 0.00 N ATOM 0 H GLN A 20 15.718 8.413 -21.136 1.00 0.00 H new ATOM 0 HA GLN A 20 18.020 6.773 -20.244 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.505 7.321 -18.653 1.00 0.00 H new ATOM 0 HB3 GLN A 20 17.003 6.600 -18.097 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.893 8.638 -17.643 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.578 9.197 -19.274 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.354 10.894 -19.436 1.00 0.00 H new ATOM 0 HE22 GLN A 20 15.054 11.379 -18.343 1.00 0.00 H new ATOM 125 N LYS A 21 16.750 4.592 -20.349 1.00 0.00 N ATOM 126 CA LYS A 21 16.138 3.329 -20.725 1.00 0.00 C ATOM 127 C LYS A 21 15.869 2.503 -19.465 1.00 0.00 C ATOM 128 O LYS A 21 16.798 1.986 -18.848 1.00 0.00 O ATOM 129 CB LYS A 21 16.998 2.606 -21.762 1.00 0.00 C ATOM 130 CG LYS A 21 16.974 3.342 -23.104 1.00 0.00 C ATOM 131 CD LYS A 21 17.251 2.381 -24.261 1.00 0.00 C ATOM 132 CE LYS A 21 18.146 3.035 -25.316 1.00 0.00 C ATOM 133 NZ LYS A 21 18.921 2.008 -26.048 1.00 0.00 N ATOM 0 H LYS A 21 17.619 4.505 -19.822 1.00 0.00 H new ATOM 0 HA LYS A 21 15.175 3.500 -21.206 1.00 0.00 H new ATOM 0 HB2 LYS A 21 18.024 2.533 -21.402 1.00 0.00 H new ATOM 0 HB3 LYS A 21 16.634 1.587 -21.895 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.003 3.817 -23.245 1.00 0.00 H new ATOM 0 HG3 LYS A 21 17.720 4.137 -23.100 1.00 0.00 H new ATOM 0 HD2 LYS A 21 17.730 1.478 -23.882 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.310 2.075 -24.717 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.536 3.606 -26.016 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.826 3.740 -24.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.523 2.469 -26.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 19.518 1.481 -25.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.268 1.351 -26.520 1.00 0.00 H new ATOM 142 N TRP A 22 14.593 2.404 -19.123 1.00 0.00 N ATOM 143 CA TRP A 22 14.189 1.648 -17.949 1.00 0.00 C ATOM 144 C TRP A 22 13.354 0.456 -18.418 1.00 0.00 C ATOM 145 O TRP A 22 12.181 0.609 -18.758 1.00 0.00 O ATOM 146 CB TRP A 22 13.448 2.542 -16.951 1.00 0.00 C ATOM 147 CG TRP A 22 12.554 1.775 -15.976 1.00 0.00 C ATOM 148 CD1 TRP A 22 11.343 1.249 -16.205 1.00 0.00 C ATOM 149 CD2 TRP A 22 12.850 1.467 -14.597 1.00 0.00 C ATOM 150 NE1 TRP A 22 10.839 0.627 -15.081 1.00 0.00 N ATOM 151 CE2 TRP A 22 11.785 0.764 -14.072 1.00 0.00 C ATOM 152 CE3 TRP A 22 13.982 1.772 -13.820 1.00 0.00 C ATOM 153 CZ2 TRP A 22 11.746 0.308 -12.749 1.00 0.00 C ATOM 154 CZ3 TRP A 22 13.926 1.309 -12.500 1.00 0.00 C ATOM 155 CH2 TRP A 22 12.862 0.600 -11.956 1.00 0.00 C ATOM 0 H TRP A 22 13.825 2.835 -19.638 1.00 0.00 H new ATOM 0 HA TRP A 22 15.061 1.272 -17.413 1.00 0.00 H new ATOM 0 HB2 TRP A 22 14.178 3.118 -16.383 1.00 0.00 H new ATOM 0 HB3 TRP A 22 12.838 3.257 -17.503 1.00 0.00 H new ATOM 0 HD1 TRP A 22 10.826 1.305 -17.151 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.939 0.154 -15.005 1.00 0.00 H new ATOM 0 HE3 TRP A 22 14.827 2.320 -14.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 10.900 -0.240 -12.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 14.770 1.518 -11.859 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.896 0.276 -10.926 1.00 0.00 H new ATOM 165 N HIS A 23 13.990 -0.707 -18.422 1.00 0.00 N ATOM 166 CA HIS A 23 13.321 -1.925 -18.844 1.00 0.00 C ATOM 167 C HIS A 23 13.474 -2.995 -17.762 1.00 0.00 C ATOM 168 O HIS A 23 14.553 -3.560 -17.589 1.00 0.00 O ATOM 169 CB HIS A 23 13.837 -2.385 -20.208 1.00 0.00 C ATOM 170 CG HIS A 23 15.245 -2.933 -20.180 1.00 0.00 C ATOM 171 ND1 HIS A 23 16.355 -2.136 -19.960 1.00 0.00 N ATOM 172 CD2 HIS A 23 15.709 -4.204 -20.346 1.00 0.00 C ATOM 173 CE1 HIS A 23 17.433 -2.904 -19.994 1.00 0.00 C ATOM 174 NE2 HIS A 23 17.031 -4.186 -20.234 1.00 0.00 N ATOM 0 H HIS A 23 14.962 -0.831 -18.139 1.00 0.00 H new ATOM 0 HA HIS A 23 12.255 -1.733 -18.970 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.168 -3.151 -20.599 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.799 -1.545 -20.902 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.103 -5.078 -20.536 1.00 0.00 H new ATOM 0 HE1 HIS A 23 18.452 -2.574 -19.856 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.645 -4.996 -20.314 1.00 0.00 H new ATOM 181 N PHE A 24 12.376 -3.243 -17.060 1.00 0.00 N ATOM 182 CA PHE A 24 12.375 -4.236 -15.999 1.00 0.00 C ATOM 183 C PHE A 24 11.243 -5.246 -16.195 1.00 0.00 C ATOM 184 O PHE A 24 10.161 -5.087 -15.631 1.00 0.00 O ATOM 185 CB PHE A 24 12.151 -3.485 -14.684 1.00 0.00 C ATOM 186 CG PHE A 24 11.998 -4.397 -13.465 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.102 -4.890 -12.843 1.00 0.00 C ATOM 188 CD2 PHE A 24 10.758 -4.713 -13.005 1.00 0.00 C ATOM 189 CE1 PHE A 24 12.959 -5.736 -11.711 1.00 0.00 C ATOM 190 CE2 PHE A 24 10.616 -5.560 -11.873 1.00 0.00 C ATOM 191 CZ PHE A 24 11.719 -6.054 -11.250 1.00 0.00 C ATOM 0 H PHE A 24 11.482 -2.773 -17.206 1.00 0.00 H new ATOM 0 HA PHE A 24 13.318 -4.783 -16.000 1.00 0.00 H new ATOM 0 HB2 PHE A 24 12.989 -2.809 -14.516 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.258 -2.868 -14.778 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.086 -4.639 -13.209 1.00 0.00 H new ATOM 0 HD2 PHE A 24 9.882 -4.321 -13.500 1.00 0.00 H new ATOM 0 HE1 PHE A 24 13.835 -6.127 -11.216 1.00 0.00 H new ATOM 0 HE2 PHE A 24 9.631 -5.812 -11.507 1.00 0.00 H new ATOM 0 HZ PHE A 24 11.611 -6.698 -10.390 1.00 0.00 H new ATOM 200 N VAL A 25 11.531 -6.260 -16.996 1.00 0.00 N ATOM 201 CA VAL A 25 10.550 -7.297 -17.273 1.00 0.00 C ATOM 202 C VAL A 25 11.154 -8.665 -16.951 1.00 0.00 C ATOM 203 O VAL A 25 12.026 -9.148 -17.671 1.00 0.00 O ATOM 204 CB VAL A 25 10.064 -7.183 -18.720 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.572 -5.767 -19.025 1.00 0.00 C ATOM 206 CG2 VAL A 25 11.160 -7.607 -19.701 1.00 0.00 C ATOM 0 H VAL A 25 12.429 -6.387 -17.463 1.00 0.00 H new ATOM 0 HA VAL A 25 9.673 -7.173 -16.638 1.00 0.00 H new ATOM 0 HB VAL A 25 9.221 -7.863 -18.844 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.233 -5.715 -20.060 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.746 -5.518 -18.359 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.386 -5.058 -18.874 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.789 -7.517 -20.722 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.031 -6.964 -19.573 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.441 -8.642 -19.507 1.00 0.00 H new ATOM 216 N LEU A 26 10.666 -9.250 -15.867 1.00 0.00 N ATOM 217 CA LEU A 26 11.147 -10.553 -15.439 1.00 0.00 C ATOM 218 C LEU A 26 10.007 -11.316 -14.763 1.00 0.00 C ATOM 219 O LEU A 26 10.163 -11.810 -13.647 1.00 0.00 O ATOM 220 CB LEU A 26 12.393 -10.403 -14.563 1.00 0.00 C ATOM 221 CG LEU A 26 12.283 -9.412 -13.403 1.00 0.00 C ATOM 222 CD1 LEU A 26 11.541 -10.036 -12.218 1.00 0.00 C ATOM 223 CD2 LEU A 26 13.659 -8.881 -13.003 1.00 0.00 C ATOM 0 H LEU A 26 9.943 -8.846 -15.272 1.00 0.00 H new ATOM 0 HA LEU A 26 11.460 -11.145 -16.299 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.646 -11.382 -14.156 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.224 -10.097 -15.198 1.00 0.00 H new ATOM 0 HG LEU A 26 11.695 -8.558 -13.738 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.476 -9.311 -11.407 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.537 -10.324 -12.528 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.081 -10.918 -11.874 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.552 -8.179 -12.176 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.294 -9.711 -12.694 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.114 -8.374 -13.853 1.00 0.00 H new ATOM 248 N GLY A 28 5.754 -11.623 -13.607 1.00 0.00 N ATOM 249 CA GLY A 28 4.974 -10.927 -12.599 1.00 0.00 C ATOM 250 C GLY A 28 4.511 -9.561 -13.111 1.00 0.00 C ATOM 251 O GLY A 28 3.804 -8.838 -12.410 1.00 0.00 O ATOM 0 HA2 GLY A 28 4.108 -11.529 -12.324 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.572 -10.798 -11.697 1.00 0.00 H new ATOM 255 N TYR A 29 4.930 -9.248 -14.329 1.00 0.00 N ATOM 256 CA TYR A 29 4.567 -7.981 -14.942 1.00 0.00 C ATOM 257 C TYR A 29 5.403 -7.721 -16.197 1.00 0.00 C ATOM 258 O TYR A 29 6.384 -8.419 -16.449 1.00 0.00 O ATOM 259 CB TYR A 29 4.881 -6.904 -13.902 1.00 0.00 C ATOM 260 CG TYR A 29 3.640 -6.244 -13.296 1.00 0.00 C ATOM 261 CD1 TYR A 29 2.772 -5.535 -14.102 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.389 -6.357 -11.944 1.00 0.00 C ATOM 263 CE1 TYR A 29 1.606 -4.914 -13.532 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.221 -5.737 -11.374 1.00 0.00 C ATOM 265 CZ TYR A 29 1.387 -5.045 -12.197 1.00 0.00 C ATOM 266 OH TYR A 29 0.285 -4.458 -11.657 1.00 0.00 O ATOM 0 H TYR A 29 5.517 -9.849 -14.907 1.00 0.00 H new ATOM 0 HA TYR A 29 3.518 -7.983 -15.237 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.472 -7.348 -13.101 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.499 -6.135 -14.365 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.968 -5.446 -15.160 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.069 -6.911 -11.313 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.920 -4.356 -14.152 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.012 -5.819 -10.318 1.00 0.00 H new ATOM 0 HH TYR A 29 0.258 -4.637 -10.694 1.00 0.00 H new ATOM 275 N LYS A 30 4.984 -6.715 -16.949 1.00 0.00 N ATOM 276 CA LYS A 30 5.681 -6.354 -18.173 1.00 0.00 C ATOM 277 C LYS A 30 5.593 -4.841 -18.376 1.00 0.00 C ATOM 278 O LYS A 30 4.626 -4.343 -18.953 1.00 0.00 O ATOM 279 CB LYS A 30 5.148 -7.166 -19.354 1.00 0.00 C ATOM 280 CG LYS A 30 6.116 -8.290 -19.728 1.00 0.00 C ATOM 281 CD LYS A 30 5.362 -9.495 -20.296 1.00 0.00 C ATOM 282 CE LYS A 30 5.159 -9.351 -21.805 1.00 0.00 C ATOM 283 NZ LYS A 30 4.268 -10.420 -22.312 1.00 0.00 N ATOM 0 H LYS A 30 4.171 -6.138 -16.735 1.00 0.00 H new ATOM 0 HA LYS A 30 6.739 -6.605 -18.097 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.176 -7.588 -19.100 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.997 -6.511 -20.212 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.835 -7.927 -20.463 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.684 -8.593 -18.849 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.918 -10.409 -20.086 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.395 -9.589 -19.802 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.729 -8.375 -22.029 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.122 -9.400 -22.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.140 -10.308 -23.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.693 -11.349 -22.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.344 -10.355 -21.839 1.00 0.00 H new ATOM 292 N CYS A 31 6.614 -4.149 -17.892 1.00 0.00 N ATOM 293 CA CYS A 31 6.664 -2.702 -18.015 1.00 0.00 C ATOM 294 C CYS A 31 8.021 -2.317 -18.606 1.00 0.00 C ATOM 295 O CYS A 31 9.062 -2.757 -18.120 1.00 0.00 O ATOM 296 CB CYS A 31 6.409 -2.012 -16.673 1.00 0.00 C ATOM 297 SG CYS A 31 5.700 -0.329 -16.798 1.00 0.00 S ATOM 0 H CYS A 31 7.414 -4.564 -17.414 1.00 0.00 H new ATOM 0 HA CYS A 31 5.870 -2.363 -18.680 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.734 -2.633 -16.084 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.350 -1.955 -16.125 1.00 0.00 H new ATOM 301 N GLU A 32 7.967 -1.497 -19.646 1.00 0.00 N ATOM 302 CA GLU A 32 9.180 -1.047 -20.309 1.00 0.00 C ATOM 303 C GLU A 32 8.984 0.362 -20.871 1.00 0.00 C ATOM 304 O GLU A 32 8.245 0.552 -21.836 1.00 0.00 O ATOM 305 CB GLU A 32 9.598 -2.025 -21.408 1.00 0.00 C ATOM 306 CG GLU A 32 8.375 -2.612 -22.115 1.00 0.00 C ATOM 307 CD GLU A 32 8.583 -2.653 -23.630 1.00 0.00 C ATOM 308 OE1 GLU A 32 9.678 -2.328 -24.114 1.00 0.00 O ATOM 309 OE2 GLU A 32 7.558 -3.039 -24.311 1.00 0.00 O ATOM 0 H GLU A 32 7.102 -1.133 -20.046 1.00 0.00 H new ATOM 0 HA GLU A 32 9.984 -1.015 -19.574 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.231 -1.513 -22.133 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.194 -2.829 -20.976 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.184 -3.619 -21.743 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.494 -2.014 -21.882 1.00 0.00 H new ATOM 315 N ILE A 33 9.661 1.314 -20.247 1.00 0.00 N ATOM 316 CA ILE A 33 9.572 2.700 -20.673 1.00 0.00 C ATOM 317 C ILE A 33 10.772 3.034 -21.561 1.00 0.00 C ATOM 318 O ILE A 33 11.900 2.648 -21.258 1.00 0.00 O ATOM 319 CB ILE A 33 9.426 3.624 -19.463 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.229 5.077 -19.904 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.613 3.472 -18.509 1.00 0.00 C ATOM 322 CD1 ILE A 33 9.225 6.020 -18.699 1.00 0.00 C ATOM 0 H ILE A 33 10.275 1.153 -19.448 1.00 0.00 H new ATOM 0 HA ILE A 33 8.677 2.857 -21.274 1.00 0.00 H new ATOM 0 HB ILE A 33 8.532 3.328 -18.914 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.025 5.363 -20.592 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.289 5.172 -20.447 1.00 0.00 H new ATOM 0 HG21 ILE A 33 10.483 4.140 -17.658 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.667 2.442 -18.157 1.00 0.00 H new ATOM 0 HG23 ILE A 33 11.535 3.725 -19.032 1.00 0.00 H new ATOM 0 HD11 ILE A 33 9.084 7.046 -19.040 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.413 5.746 -18.025 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.176 5.941 -18.172 1.00 0.00 H new ATOM 333 N LEU A 34 10.488 3.749 -22.641 1.00 0.00 N ATOM 334 CA LEU A 34 11.530 4.138 -23.576 1.00 0.00 C ATOM 335 C LEU A 34 11.552 5.663 -23.700 1.00 0.00 C ATOM 336 O LEU A 34 11.237 6.207 -24.757 1.00 0.00 O ATOM 337 CB LEU A 34 11.351 3.414 -24.911 1.00 0.00 C ATOM 338 CG LEU A 34 12.517 2.528 -25.355 1.00 0.00 C ATOM 339 CD1 LEU A 34 13.773 3.363 -25.611 1.00 0.00 C ATOM 340 CD2 LEU A 34 12.769 1.407 -24.345 1.00 0.00 C ATOM 0 H LEU A 34 9.552 4.069 -22.889 1.00 0.00 H new ATOM 0 HA LEU A 34 12.509 3.833 -23.205 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.455 2.797 -24.850 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.172 4.160 -25.685 1.00 0.00 H new ATOM 0 HG LEU A 34 12.247 2.055 -26.299 1.00 0.00 H new ATOM 0 HD11 LEU A 34 14.587 2.709 -25.925 1.00 0.00 H new ATOM 0 HD12 LEU A 34 13.571 4.093 -26.395 1.00 0.00 H new ATOM 0 HD13 LEU A 34 14.058 3.882 -24.696 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.603 0.792 -24.684 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.009 1.840 -23.374 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.875 0.790 -24.256 1.00 0.00 H new ATOM 351 N ALA A 35 11.927 6.310 -22.607 1.00 0.00 N ATOM 352 CA ALA A 35 11.994 7.761 -22.581 1.00 0.00 C ATOM 353 C ALA A 35 13.398 8.195 -22.154 1.00 0.00 C ATOM 354 O ALA A 35 13.732 9.377 -22.219 1.00 0.00 O ATOM 355 CB ALA A 35 10.907 8.306 -21.652 1.00 0.00 C ATOM 0 H ALA A 35 12.188 5.856 -21.732 1.00 0.00 H new ATOM 0 HA ALA A 35 11.810 8.172 -23.574 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.957 9.395 -21.632 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.928 7.994 -22.016 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.061 7.918 -20.645 1.00 0.00 H new ATOM 362 N THR B 12 -7.643 -1.101 -20.637 1.00 0.00 N ATOM 363 CA THR B 12 -8.643 -2.154 -20.699 1.00 0.00 C ATOM 364 C THR B 12 -8.461 -3.132 -19.537 1.00 0.00 C ATOM 365 O THR B 12 -7.515 -3.918 -19.525 1.00 0.00 O ATOM 366 CB THR B 12 -8.544 -2.819 -22.074 1.00 0.00 C ATOM 367 OG1 THR B 12 -8.947 -1.799 -22.983 1.00 0.00 O ATOM 368 CG2 THR B 12 -9.587 -3.923 -22.267 1.00 0.00 C ATOM 0 HA THR B 12 -9.650 -1.751 -20.588 1.00 0.00 H new ATOM 0 HB THR B 12 -7.545 -3.236 -22.204 1.00 0.00 H new ATOM 0 HG1 THR B 12 -8.607 -0.933 -22.675 1.00 0.00 H new ATOM 0 HG21 THR B 12 -9.473 -4.362 -23.258 1.00 0.00 H new ATOM 0 HG22 THR B 12 -9.445 -4.694 -21.510 1.00 0.00 H new ATOM 0 HG23 THR B 12 -10.587 -3.500 -22.170 1.00 0.00 H new ATOM 376 N ALA B 13 -9.382 -3.050 -18.587 1.00 0.00 N ATOM 377 CA ALA B 13 -9.334 -3.919 -17.424 1.00 0.00 C ATOM 378 C ALA B 13 -10.612 -4.758 -17.366 1.00 0.00 C ATOM 379 O ALA B 13 -11.586 -4.370 -16.724 1.00 0.00 O ATOM 380 CB ALA B 13 -9.136 -3.073 -16.163 1.00 0.00 C ATOM 0 H ALA B 13 -10.165 -2.396 -18.599 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.491 -4.606 -17.493 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -9.100 -3.724 -15.290 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -8.201 -2.518 -16.240 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.966 -2.374 -16.060 1.00 0.00 H new ATOM 386 N LEU B 14 -10.566 -5.895 -18.047 1.00 0.00 N ATOM 387 CA LEU B 14 -11.708 -6.792 -18.082 1.00 0.00 C ATOM 388 C LEU B 14 -11.317 -8.131 -17.452 1.00 0.00 C ATOM 389 O LEU B 14 -10.269 -8.689 -17.770 1.00 0.00 O ATOM 390 CB LEU B 14 -12.247 -6.918 -19.508 1.00 0.00 C ATOM 391 CG LEU B 14 -13.172 -8.108 -19.773 1.00 0.00 C ATOM 392 CD1 LEU B 14 -14.455 -7.659 -20.474 1.00 0.00 C ATOM 393 CD2 LEU B 14 -12.444 -9.204 -20.554 1.00 0.00 C ATOM 0 H LEU B 14 -9.756 -6.214 -18.578 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.529 -6.387 -17.490 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -12.786 -6.003 -19.754 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.400 -6.983 -20.191 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.463 -8.536 -18.814 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -15.095 -8.524 -20.651 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -14.981 -6.941 -19.845 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -14.205 -7.192 -21.427 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -13.123 -10.038 -20.729 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -12.105 -8.805 -21.510 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -11.585 -9.550 -19.980 1.00 0.00 H new ATOM 404 N ASN B 15 -12.182 -8.608 -16.569 1.00 0.00 N ATOM 405 CA ASN B 15 -11.942 -9.871 -15.892 1.00 0.00 C ATOM 406 C ASN B 15 -13.050 -10.860 -16.257 1.00 0.00 C ATOM 407 O ASN B 15 -14.126 -10.841 -15.661 1.00 0.00 O ATOM 408 CB ASN B 15 -11.951 -9.691 -14.373 1.00 0.00 C ATOM 409 CG ASN B 15 -11.300 -10.887 -13.675 1.00 0.00 C ATOM 410 OD1 ASN B 15 -11.954 -11.833 -13.269 1.00 0.00 O ATOM 411 ND2 ASN B 15 -9.978 -10.791 -13.559 1.00 0.00 N ATOM 0 H ASN B 15 -13.051 -8.142 -16.307 1.00 0.00 H new ATOM 0 HA ASN B 15 -10.966 -10.242 -16.206 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.419 -8.777 -14.108 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -12.977 -9.575 -14.023 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -9.450 -11.538 -13.108 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -9.492 -9.970 -13.921 1.00 0.00 H new ATOM 417 N THR B 16 -12.749 -11.701 -17.235 1.00 0.00 N ATOM 418 CA THR B 16 -13.706 -12.697 -17.688 1.00 0.00 C ATOM 419 C THR B 16 -13.211 -14.104 -17.351 1.00 0.00 C ATOM 420 O THR B 16 -12.713 -14.816 -18.222 1.00 0.00 O ATOM 421 CB THR B 16 -13.945 -12.478 -19.183 1.00 0.00 C ATOM 422 OG1 THR B 16 -14.683 -11.261 -19.243 1.00 0.00 O ATOM 423 CG2 THR B 16 -14.892 -13.518 -19.784 1.00 0.00 C ATOM 0 H THR B 16 -11.856 -11.714 -17.727 1.00 0.00 H new ATOM 0 HA THR B 16 -14.661 -12.591 -17.173 1.00 0.00 H new ATOM 0 HB THR B 16 -12.991 -12.508 -19.710 1.00 0.00 H new ATOM 0 HG1 THR B 16 -15.016 -11.125 -20.155 1.00 0.00 H new ATOM 0 HG21 THR B 16 -15.027 -13.316 -20.847 1.00 0.00 H new ATOM 0 HG22 THR B 16 -14.468 -14.514 -19.655 1.00 0.00 H new ATOM 0 HG23 THR B 16 -15.857 -13.466 -19.279 1.00 0.00 H new ATOM 445 N ALA B 18 -10.824 -16.683 -16.299 1.00 0.00 N ATOM 446 CA ALA B 18 -9.380 -16.850 -16.288 1.00 0.00 C ATOM 447 C ALA B 18 -8.753 -15.886 -17.297 1.00 0.00 C ATOM 448 O ALA B 18 -7.650 -16.126 -17.788 1.00 0.00 O ATOM 449 CB ALA B 18 -9.032 -18.310 -16.582 1.00 0.00 C ATOM 0 HA ALA B 18 -8.973 -16.610 -15.306 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -7.949 -18.435 -16.574 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -9.477 -18.951 -15.821 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -9.422 -18.587 -17.562 1.00 0.00 H new ATOM 455 N VAL B 19 -9.481 -14.815 -17.577 1.00 0.00 N ATOM 456 CA VAL B 19 -9.010 -13.815 -18.519 1.00 0.00 C ATOM 457 C VAL B 19 -8.637 -12.541 -17.759 1.00 0.00 C ATOM 458 O VAL B 19 -9.512 -11.786 -17.336 1.00 0.00 O ATOM 459 CB VAL B 19 -10.065 -13.577 -19.602 1.00 0.00 C ATOM 460 CG1 VAL B 19 -9.683 -12.388 -20.487 1.00 0.00 C ATOM 461 CG2 VAL B 19 -10.282 -14.837 -20.441 1.00 0.00 C ATOM 0 H VAL B 19 -10.394 -14.618 -17.167 1.00 0.00 H new ATOM 0 HA VAL B 19 -8.113 -14.165 -19.029 1.00 0.00 H new ATOM 0 HB VAL B 19 -11.006 -13.338 -19.107 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -10.449 -12.240 -21.248 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -9.602 -11.490 -19.875 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -8.726 -12.586 -20.969 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -11.036 -14.641 -21.203 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -9.345 -15.120 -20.922 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -10.619 -15.649 -19.797 1.00 0.00 H new ATOM 471 N GLN B 20 -7.336 -12.340 -17.607 1.00 0.00 N ATOM 472 CA GLN B 20 -6.835 -11.170 -16.905 1.00 0.00 C ATOM 473 C GLN B 20 -6.096 -10.246 -17.874 1.00 0.00 C ATOM 474 O GLN B 20 -5.017 -10.583 -18.359 1.00 0.00 O ATOM 475 CB GLN B 20 -5.935 -11.575 -15.737 1.00 0.00 C ATOM 476 CG GLN B 20 -6.268 -10.768 -14.481 1.00 0.00 C ATOM 477 CD GLN B 20 -5.654 -11.412 -13.236 1.00 0.00 C ATOM 478 OE1 GLN B 20 -5.331 -12.588 -13.209 1.00 0.00 O ATOM 479 NE2 GLN B 20 -5.513 -10.578 -12.210 1.00 0.00 N ATOM 0 H GLN B 20 -6.613 -12.968 -17.958 1.00 0.00 H new ATOM 0 HA GLN B 20 -7.685 -10.626 -16.493 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -6.056 -12.639 -15.532 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -4.891 -11.419 -16.007 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -5.895 -9.750 -14.589 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -7.350 -10.701 -14.364 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -5.804 -9.605 -12.300 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -5.113 -10.912 -11.333 1.00 0.00 H new ATOM 486 N LYS B 21 -6.705 -9.097 -18.127 1.00 0.00 N ATOM 487 CA LYS B 21 -6.118 -8.121 -19.029 1.00 0.00 C ATOM 488 C LYS B 21 -5.950 -6.789 -18.294 1.00 0.00 C ATOM 489 O LYS B 21 -6.933 -6.117 -17.988 1.00 0.00 O ATOM 490 CB LYS B 21 -6.941 -8.014 -20.314 1.00 0.00 C ATOM 491 CG LYS B 21 -6.383 -6.929 -21.236 1.00 0.00 C ATOM 492 CD LYS B 21 -5.131 -7.419 -21.966 1.00 0.00 C ATOM 493 CE LYS B 21 -5.052 -6.828 -23.375 1.00 0.00 C ATOM 494 NZ LYS B 21 -3.647 -6.785 -23.840 1.00 0.00 N ATOM 0 H LYS B 21 -7.600 -8.820 -17.723 1.00 0.00 H new ATOM 0 HA LYS B 21 -5.124 -8.442 -19.341 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -6.938 -8.973 -20.832 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -7.978 -7.788 -20.067 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -7.142 -6.639 -21.963 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -6.144 -6.040 -20.653 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -4.243 -7.139 -21.400 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -5.142 -8.507 -22.024 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -5.650 -7.427 -24.061 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -5.474 -5.823 -23.379 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -3.541 -6.039 -24.557 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -3.021 -6.583 -23.035 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -3.391 -7.703 -24.256 1.00 0.00 H new ATOM 503 N TRP B 22 -4.697 -6.449 -18.032 1.00 0.00 N ATOM 504 CA TRP B 22 -4.387 -5.210 -17.339 1.00 0.00 C ATOM 505 C TRP B 22 -3.578 -4.326 -18.289 1.00 0.00 C ATOM 506 O TRP B 22 -2.358 -4.458 -18.379 1.00 0.00 O ATOM 507 CB TRP B 22 -3.666 -5.486 -16.018 1.00 0.00 C ATOM 508 CG TRP B 22 -2.819 -4.314 -15.515 1.00 0.00 C ATOM 509 CD1 TRP B 22 -1.494 -4.149 -15.620 1.00 0.00 C ATOM 510 CD2 TRP B 22 -3.298 -3.144 -14.819 1.00 0.00 C ATOM 511 NE1 TRP B 22 -1.084 -2.963 -15.045 1.00 0.00 N ATOM 512 CE2 TRP B 22 -2.217 -2.333 -14.543 1.00 0.00 C ATOM 513 CE3 TRP B 22 -4.602 -2.783 -14.436 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -2.328 -1.109 -13.872 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -4.695 -1.557 -13.767 1.00 0.00 C ATOM 516 CH2 TRP B 22 -3.618 -0.729 -13.481 1.00 0.00 C ATOM 0 H TRP B 22 -3.884 -7.010 -18.287 1.00 0.00 H new ATOM 0 HA TRP B 22 -5.301 -4.682 -17.066 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -4.405 -5.739 -15.258 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -3.024 -6.358 -16.141 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -0.830 -4.855 -16.095 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -0.127 -2.614 -14.997 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -5.463 -3.402 -14.642 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -1.466 -0.492 -13.667 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -5.675 -1.232 -13.451 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -3.774 0.204 -12.959 1.00 0.00 H new ATOM 526 N HIS B 23 -4.289 -3.443 -18.976 1.00 0.00 N ATOM 527 CA HIS B 23 -3.651 -2.537 -19.916 1.00 0.00 C ATOM 528 C HIS B 23 -3.855 -1.092 -19.455 1.00 0.00 C ATOM 529 O HIS B 23 -4.882 -0.482 -19.750 1.00 0.00 O ATOM 530 CB HIS B 23 -4.160 -2.784 -21.337 1.00 0.00 C ATOM 531 CG HIS B 23 -3.361 -2.077 -22.406 1.00 0.00 C ATOM 532 ND1 HIS B 23 -2.636 -2.754 -23.371 1.00 0.00 N ATOM 533 CD2 HIS B 23 -3.182 -0.748 -22.653 1.00 0.00 C ATOM 534 CE1 HIS B 23 -2.050 -1.863 -24.157 1.00 0.00 C ATOM 535 NE2 HIS B 23 -2.389 -0.620 -23.710 1.00 0.00 N ATOM 0 H HIS B 23 -5.301 -3.336 -18.900 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.578 -2.726 -19.939 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -4.146 -3.856 -21.536 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -5.199 -2.461 -21.401 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -3.613 0.063 -22.085 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -1.415 -2.082 -25.003 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -2.084 0.263 -24.120 1.00 0.00 H new ATOM 542 N PHE B 24 -2.861 -0.586 -18.740 1.00 0.00 N ATOM 543 CA PHE B 24 -2.919 0.775 -18.236 1.00 0.00 C ATOM 544 C PHE B 24 -1.670 1.562 -18.639 1.00 0.00 C ATOM 545 O PHE B 24 -0.560 1.032 -18.607 1.00 0.00 O ATOM 546 CB PHE B 24 -2.980 0.685 -16.710 1.00 0.00 C ATOM 547 CG PHE B 24 -2.879 2.038 -16.002 1.00 0.00 C ATOM 548 CD1 PHE B 24 -3.958 2.865 -15.960 1.00 0.00 C ATOM 549 CD2 PHE B 24 -1.711 2.414 -15.416 1.00 0.00 C ATOM 550 CE1 PHE B 24 -3.865 4.120 -15.303 1.00 0.00 C ATOM 551 CE2 PHE B 24 -1.618 3.669 -14.759 1.00 0.00 C ATOM 552 CZ PHE B 24 -2.697 4.496 -14.717 1.00 0.00 C ATOM 0 H PHE B 24 -2.011 -1.095 -18.498 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.788 1.288 -18.648 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.915 0.205 -16.422 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.171 0.043 -16.362 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.885 2.567 -16.426 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.854 1.758 -15.450 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.722 4.776 -15.269 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.691 3.967 -14.293 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.626 5.451 -14.218 1.00 0.00 H new ATOM 561 N VAL B 25 -1.893 2.814 -19.011 1.00 0.00 N ATOM 562 CA VAL B 25 -0.799 3.679 -19.419 1.00 0.00 C ATOM 563 C VAL B 25 -0.702 4.863 -18.455 1.00 0.00 C ATOM 564 O VAL B 25 -1.699 5.534 -18.189 1.00 0.00 O ATOM 565 CB VAL B 25 -0.988 4.109 -20.876 1.00 0.00 C ATOM 566 CG1 VAL B 25 -2.233 4.984 -21.031 1.00 0.00 C ATOM 567 CG2 VAL B 25 0.256 4.827 -21.401 1.00 0.00 C ATOM 0 H VAL B 25 -2.815 3.250 -19.038 1.00 0.00 H new ATOM 0 HA VAL B 25 0.149 3.143 -19.371 1.00 0.00 H new ATOM 0 HB VAL B 25 -1.133 3.210 -21.475 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -2.345 5.276 -22.075 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -3.113 4.424 -20.715 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -2.130 5.876 -20.414 1.00 0.00 H new ATOM 0 HG21 VAL B 25 0.095 5.122 -22.438 1.00 0.00 H new ATOM 0 HG22 VAL B 25 0.446 5.714 -20.797 1.00 0.00 H new ATOM 0 HG23 VAL B 25 1.114 4.158 -21.343 1.00 0.00 H new ATOM 577 N LEU B 26 0.505 5.083 -17.956 1.00 0.00 N ATOM 578 CA LEU B 26 0.744 6.174 -17.027 1.00 0.00 C ATOM 579 C LEU B 26 1.841 7.082 -17.584 1.00 0.00 C ATOM 580 O LEU B 26 2.998 6.987 -17.177 1.00 0.00 O ATOM 581 CB LEU B 26 1.047 5.630 -15.630 1.00 0.00 C ATOM 582 CG LEU B 26 0.392 6.373 -14.463 1.00 0.00 C ATOM 583 CD1 LEU B 26 0.838 5.790 -13.121 1.00 0.00 C ATOM 584 CD2 LEU B 26 0.657 7.877 -14.553 1.00 0.00 C ATOM 0 H LEU B 26 1.329 4.524 -18.178 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.152 6.786 -16.919 1.00 0.00 H new ATOM 0 HB2 LEU B 26 0.733 4.587 -15.592 1.00 0.00 H new ATOM 0 HB3 LEU B 26 2.127 5.644 -15.483 1.00 0.00 H new ATOM 0 HG LEU B 26 -0.687 6.232 -14.531 1.00 0.00 H new ATOM 0 HD11 LEU B 26 0.358 6.336 -12.309 1.00 0.00 H new ATOM 0 HD12 LEU B 26 0.554 4.739 -13.069 1.00 0.00 H new ATOM 0 HD13 LEU B 26 1.920 5.879 -13.027 1.00 0.00 H new ATOM 0 HD21 LEU B 26 0.181 8.381 -13.712 1.00 0.00 H new ATOM 0 HD22 LEU B 26 1.731 8.060 -14.524 1.00 0.00 H new ATOM 0 HD23 LEU B 26 0.248 8.263 -15.487 1.00 0.00 H new ATOM 609 N GLY B 28 4.527 8.040 -19.792 1.00 0.00 N ATOM 610 CA GLY B 28 5.493 7.378 -20.652 1.00 0.00 C ATOM 611 C GLY B 28 5.699 5.922 -20.226 1.00 0.00 C ATOM 612 O GLY B 28 6.167 5.101 -21.013 1.00 0.00 O ATOM 0 HA2 GLY B 28 5.149 7.413 -21.686 1.00 0.00 H new ATOM 0 HA3 GLY B 28 6.444 7.910 -20.614 1.00 0.00 H new ATOM 616 N TYR B 29 5.338 5.647 -18.981 1.00 0.00 N ATOM 617 CA TYR B 29 5.477 4.306 -18.440 1.00 0.00 C ATOM 618 C TYR B 29 4.289 3.428 -18.838 1.00 0.00 C ATOM 619 O TYR B 29 3.149 3.722 -18.480 1.00 0.00 O ATOM 620 CB TYR B 29 5.494 4.464 -16.919 1.00 0.00 C ATOM 621 CG TYR B 29 6.897 4.552 -16.318 1.00 0.00 C ATOM 622 CD1 TYR B 29 7.578 3.399 -15.981 1.00 0.00 C ATOM 623 CD2 TYR B 29 7.483 5.784 -16.112 1.00 0.00 C ATOM 624 CE1 TYR B 29 8.900 3.483 -15.416 1.00 0.00 C ATOM 625 CE2 TYR B 29 8.805 5.868 -15.545 1.00 0.00 C ATOM 626 CZ TYR B 29 9.448 4.713 -15.225 1.00 0.00 C ATOM 627 OH TYR B 29 10.696 4.791 -14.691 1.00 0.00 O ATOM 0 H TYR B 29 4.949 6.331 -18.331 1.00 0.00 H new ATOM 0 HA TYR B 29 6.381 3.831 -18.820 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.938 5.363 -16.651 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.970 3.620 -16.471 1.00 0.00 H new ATOM 0 HD1 TYR B 29 7.119 2.434 -16.141 1.00 0.00 H new ATOM 0 HD2 TYR B 29 6.951 6.686 -16.376 1.00 0.00 H new ATOM 0 HE1 TYR B 29 9.444 2.589 -15.150 1.00 0.00 H new ATOM 0 HE2 TYR B 29 9.275 6.826 -15.378 1.00 0.00 H new ATOM 0 HH TYR B 29 10.960 5.731 -14.613 1.00 0.00 H new ATOM 636 N LYS B 30 4.594 2.369 -19.572 1.00 0.00 N ATOM 637 CA LYS B 30 3.565 1.447 -20.022 1.00 0.00 C ATOM 638 C LYS B 30 3.728 0.113 -19.291 1.00 0.00 C ATOM 639 O LYS B 30 4.669 -0.633 -19.556 1.00 0.00 O ATOM 640 CB LYS B 30 3.588 1.321 -21.546 1.00 0.00 C ATOM 641 CG LYS B 30 3.307 2.669 -22.212 1.00 0.00 C ATOM 642 CD LYS B 30 4.226 2.888 -23.416 1.00 0.00 C ATOM 643 CE LYS B 30 3.552 3.773 -24.467 1.00 0.00 C ATOM 644 NZ LYS B 30 4.331 5.013 -24.677 1.00 0.00 N ATOM 0 H LYS B 30 5.540 2.128 -19.867 1.00 0.00 H new ATOM 0 HA LYS B 30 2.575 1.829 -19.773 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.560 0.947 -21.869 1.00 0.00 H new ATOM 0 HB3 LYS B 30 2.844 0.591 -21.865 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.266 2.710 -22.532 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.450 3.473 -21.490 1.00 0.00 H new ATOM 0 HD2 LYS B 30 5.157 3.351 -23.088 1.00 0.00 H new ATOM 0 HD3 LYS B 30 4.487 1.927 -23.858 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.464 3.228 -25.407 1.00 0.00 H new ATOM 0 HE3 LYS B 30 2.540 4.022 -24.147 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.860 5.602 -25.393 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 4.394 5.539 -23.782 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 5.288 4.771 -25.004 1.00 0.00 H new ATOM 653 N CYS B 31 2.796 -0.147 -18.386 1.00 0.00 N ATOM 654 CA CYS B 31 2.823 -1.379 -17.616 1.00 0.00 C ATOM 655 C CYS B 31 1.656 -2.257 -18.070 1.00 0.00 C ATOM 656 O CYS B 31 0.501 -1.966 -17.763 1.00 0.00 O ATOM 657 CB CYS B 31 2.781 -1.106 -16.111 1.00 0.00 C ATOM 658 SG CYS B 31 4.222 -0.187 -15.456 1.00 0.00 S ATOM 0 H CYS B 31 2.017 0.475 -18.169 1.00 0.00 H new ATOM 0 HA CYS B 31 3.761 -1.903 -17.798 1.00 0.00 H new ATOM 0 HB2 CYS B 31 1.875 -0.544 -15.883 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.706 -2.058 -15.585 1.00 0.00 H new ATOM 662 N GLU B 32 1.997 -3.312 -18.794 1.00 0.00 N ATOM 663 CA GLU B 32 0.992 -4.234 -19.294 1.00 0.00 C ATOM 664 C GLU B 32 1.367 -5.674 -18.938 1.00 0.00 C ATOM 665 O GLU B 32 2.380 -6.189 -19.409 1.00 0.00 O ATOM 666 CB GLU B 32 0.802 -4.074 -20.804 1.00 0.00 C ATOM 667 CG GLU B 32 -0.484 -4.757 -21.271 1.00 0.00 C ATOM 668 CD GLU B 32 -0.434 -5.054 -22.772 1.00 0.00 C ATOM 669 OE1 GLU B 32 0.390 -4.470 -23.491 1.00 0.00 O ATOM 670 OE2 GLU B 32 -1.290 -5.926 -23.184 1.00 0.00 O ATOM 0 H GLU B 32 2.956 -3.549 -19.047 1.00 0.00 H new ATOM 0 HA GLU B 32 0.042 -3.998 -18.815 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.769 -3.015 -21.060 1.00 0.00 H new ATOM 0 HB3 GLU B 32 1.656 -4.502 -21.329 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.629 -5.685 -20.718 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -1.340 -4.118 -21.051 1.00 0.00 H new ATOM 676 N ILE B 33 0.531 -6.283 -18.110 1.00 0.00 N ATOM 677 CA ILE B 33 0.763 -7.653 -17.686 1.00 0.00 C ATOM 678 C ILE B 33 -0.412 -8.526 -18.131 1.00 0.00 C ATOM 679 O ILE B 33 -1.568 -8.203 -17.859 1.00 0.00 O ATOM 680 CB ILE B 33 1.037 -7.709 -16.182 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.409 -9.127 -15.745 1.00 0.00 C ATOM 682 CG2 ILE B 33 -0.150 -7.158 -15.388 1.00 0.00 C ATOM 683 CD1 ILE B 33 1.545 -9.214 -14.223 1.00 0.00 C ATOM 0 H ILE B 33 -0.308 -5.853 -17.721 1.00 0.00 H new ATOM 0 HA ILE B 33 1.657 -8.054 -18.164 1.00 0.00 H new ATOM 0 HB ILE B 33 1.894 -7.070 -15.967 1.00 0.00 H new ATOM 0 HG12 ILE B 33 0.647 -9.828 -16.086 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.347 -9.422 -16.215 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.070 -7.209 -14.322 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.328 -6.121 -15.672 1.00 0.00 H new ATOM 0 HG23 ILE B 33 -1.039 -7.751 -15.604 1.00 0.00 H new ATOM 0 HD11 ILE B 33 1.810 -10.232 -13.939 1.00 0.00 H new ATOM 0 HD12 ILE B 33 2.324 -8.529 -13.888 1.00 0.00 H new ATOM 0 HD13 ILE B 33 0.598 -8.942 -13.757 1.00 0.00 H new ATOM 694 N LEU B 34 -0.077 -9.615 -18.807 1.00 0.00 N ATOM 695 CA LEU B 34 -1.091 -10.536 -19.291 1.00 0.00 C ATOM 696 C LEU B 34 -0.954 -11.871 -18.556 1.00 0.00 C ATOM 697 O LEU B 34 0.156 -12.307 -18.254 1.00 0.00 O ATOM 698 CB LEU B 34 -1.015 -10.663 -20.815 1.00 0.00 C ATOM 699 CG LEU B 34 -2.057 -9.871 -21.606 1.00 0.00 C ATOM 700 CD1 LEU B 34 -1.391 -9.017 -22.688 1.00 0.00 C ATOM 701 CD2 LEU B 34 -3.127 -10.798 -22.186 1.00 0.00 C ATOM 0 H LEU B 34 0.882 -9.880 -19.031 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.088 -10.153 -19.074 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -0.024 -10.344 -21.137 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -1.112 -11.716 -21.077 1.00 0.00 H new ATOM 0 HG LEU B 34 -2.560 -9.189 -20.920 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -2.154 -8.464 -23.236 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -0.698 -8.316 -22.223 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -0.846 -9.662 -23.377 1.00 0.00 H new ATOM 0 HD21 LEU B 34 -3.855 -10.209 -22.744 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -2.659 -11.522 -22.853 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -3.631 -11.325 -21.375 1.00 0.00 H new ATOM 712 N ALA B 35 -2.099 -12.482 -18.288 1.00 0.00 N ATOM 713 CA ALA B 35 -2.121 -13.758 -17.593 1.00 0.00 C ATOM 714 C ALA B 35 -2.687 -14.831 -18.525 1.00 0.00 C ATOM 715 O ALA B 35 -3.903 -14.955 -18.667 1.00 0.00 O ATOM 716 CB ALA B 35 -2.929 -13.622 -16.301 1.00 0.00 C ATOM 0 H ALA B 35 -3.018 -12.117 -18.540 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.112 -14.062 -17.315 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -2.946 -14.579 -15.780 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -2.469 -12.869 -15.662 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -3.949 -13.321 -16.540 1.00 0.00 H new