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= -1.88 X(o=-1.9,f=-2.3!) USER MOD Single : A 16 THR OG1 : rot 170:sc= -0.185 USER MOD Single : A 20 GLN : amide:sc= -0.329 K(o=-0.33,f=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.572 F(o=-1.7,f=-0.57) 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 -25:sc= 0.518 USER MOD Single : B 15 ASN : amide:sc= 0.291 K(o=0.29,f=-5.7!) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=-0.45) 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 18.943 1.882 -14.784 1.00 0.00 N ATOM 16 CA ALA A 13 19.164 1.857 -16.220 1.00 0.00 C ATOM 17 C ALA A 13 20.527 2.475 -16.533 1.00 0.00 C ATOM 18 O ALA A 13 21.118 3.146 -15.688 1.00 0.00 O ATOM 19 CB ALA A 13 18.017 2.584 -16.925 1.00 0.00 C ATOM 0 HA ALA A 13 19.176 0.831 -16.589 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.182 2.566 -18.002 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.075 2.087 -16.694 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.976 3.618 -16.582 1.00 0.00 H new ATOM 25 N LEU A 14 20.989 2.228 -17.750 1.00 0.00 N ATOM 26 CA LEU A 14 22.272 2.753 -18.186 1.00 0.00 C ATOM 27 C LEU A 14 22.042 3.975 -19.077 1.00 0.00 C ATOM 28 O LEU A 14 21.207 3.941 -19.980 1.00 0.00 O ATOM 29 CB LEU A 14 23.102 1.653 -18.851 1.00 0.00 C ATOM 30 CG LEU A 14 22.510 1.042 -20.122 1.00 0.00 C ATOM 31 CD1 LEU A 14 22.994 1.787 -21.366 1.00 0.00 C ATOM 32 CD2 LEU A 14 22.808 -0.457 -20.199 1.00 0.00 C ATOM 0 H LEU A 14 20.497 1.671 -18.449 1.00 0.00 H new ATOM 0 HA LEU A 14 22.858 3.089 -17.330 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.084 2.061 -19.091 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.257 0.854 -18.126 1.00 0.00 H new ATOM 0 HG LEU A 14 21.426 1.154 -20.082 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.558 1.332 -22.255 1.00 0.00 H new ATOM 0 HD12 LEU A 14 22.689 2.832 -21.306 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.081 1.729 -21.425 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.376 -0.867 -21.112 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.887 -0.614 -20.205 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.374 -0.959 -19.335 1.00 0.00 H new ATOM 43 N ASN A 15 22.798 5.025 -18.793 1.00 0.00 N ATOM 44 CA ASN A 15 22.688 6.255 -19.558 1.00 0.00 C ATOM 45 C ASN A 15 23.911 6.397 -20.467 1.00 0.00 C ATOM 46 O ASN A 15 24.937 6.934 -20.054 1.00 0.00 O ATOM 47 CB ASN A 15 22.642 7.475 -18.636 1.00 0.00 C ATOM 48 CG ASN A 15 23.834 7.484 -17.677 1.00 0.00 C ATOM 49 OD1 ASN A 15 24.870 8.071 -17.941 1.00 0.00 O ATOM 50 ND2 ASN A 15 23.629 6.804 -16.553 1.00 0.00 N ATOM 0 H ASN A 15 23.489 5.049 -18.043 1.00 0.00 H new ATOM 0 HA ASN A 15 21.768 6.208 -20.141 1.00 0.00 H new ATOM 0 HB2 ASN A 15 22.645 8.387 -19.233 1.00 0.00 H new ATOM 0 HB3 ASN A 15 21.713 7.470 -18.066 1.00 0.00 H new ATOM 0 HD21 ASN A 15 24.364 6.751 -15.848 1.00 0.00 H new ATOM 0 HD22 ASN A 15 22.737 6.335 -16.396 1.00 0.00 H new ATOM 56 N THR A 16 23.760 5.906 -21.688 1.00 0.00 N ATOM 57 CA THR A 16 24.840 5.971 -22.660 1.00 0.00 C ATOM 58 C THR A 16 24.371 6.685 -23.929 1.00 0.00 C ATOM 59 O THR A 16 23.228 6.522 -24.353 1.00 0.00 O ATOM 60 CB THR A 16 25.335 4.546 -22.912 1.00 0.00 C ATOM 61 OG1 THR A 16 24.149 3.813 -23.208 1.00 0.00 O ATOM 62 CG2 THR A 16 25.877 3.882 -21.645 1.00 0.00 C ATOM 0 H THR A 16 22.907 5.462 -22.027 1.00 0.00 H new ATOM 0 HA THR A 16 25.677 6.559 -22.284 1.00 0.00 H new ATOM 0 HB THR A 16 26.113 4.562 -23.675 1.00 0.00 H new ATOM 0 HG1 THR A 16 24.389 2.923 -23.540 1.00 0.00 H new ATOM 0 HG21 THR A 16 26.215 2.873 -21.879 1.00 0.00 H new ATOM 0 HG22 THR A 16 26.713 4.464 -21.258 1.00 0.00 H new ATOM 0 HG23 THR A 16 25.089 3.835 -20.893 1.00 0.00 H new ATOM 84 N ALA A 18 22.806 9.183 -25.449 1.00 0.00 N ATOM 85 CA ALA A 18 21.840 10.236 -25.179 1.00 0.00 C ATOM 86 C ALA A 18 20.470 9.609 -24.914 1.00 0.00 C ATOM 87 O ALA A 18 19.439 10.216 -25.203 1.00 0.00 O ATOM 88 CB ALA A 18 21.815 11.218 -26.352 1.00 0.00 C ATOM 0 HA ALA A 18 22.123 10.798 -24.289 1.00 0.00 H new ATOM 0 HB1 ALA A 18 21.091 12.008 -26.150 1.00 0.00 H new ATOM 0 HB2 ALA A 18 22.804 11.657 -26.480 1.00 0.00 H new ATOM 0 HB3 ALA A 18 21.532 10.690 -27.263 1.00 0.00 H new ATOM 94 N VAL A 19 20.502 8.402 -24.368 1.00 0.00 N ATOM 95 CA VAL A 19 19.275 7.687 -24.061 1.00 0.00 C ATOM 96 C VAL A 19 19.364 7.117 -22.644 1.00 0.00 C ATOM 97 O VAL A 19 20.426 6.667 -22.217 1.00 0.00 O ATOM 98 CB VAL A 19 19.015 6.615 -25.122 1.00 0.00 C ATOM 99 CG1 VAL A 19 18.447 7.235 -26.400 1.00 0.00 C ATOM 100 CG2 VAL A 19 20.286 5.817 -25.418 1.00 0.00 C ATOM 0 H VAL A 19 21.358 7.901 -24.130 1.00 0.00 H new ATOM 0 HA VAL A 19 18.421 8.364 -24.086 1.00 0.00 H new ATOM 0 HB VAL A 19 18.271 5.925 -24.725 1.00 0.00 H new ATOM 0 HG11 VAL A 19 18.271 6.452 -27.137 1.00 0.00 H new ATOM 0 HG12 VAL A 19 17.507 7.738 -26.174 1.00 0.00 H new ATOM 0 HG13 VAL A 19 19.158 7.958 -26.801 1.00 0.00 H new ATOM 0 HG21 VAL A 19 20.074 5.062 -26.175 1.00 0.00 H new ATOM 0 HG22 VAL A 19 21.061 6.490 -25.784 1.00 0.00 H new ATOM 0 HG23 VAL A 19 20.630 5.329 -24.506 1.00 0.00 H new ATOM 110 N GLN A 20 18.233 7.153 -21.955 1.00 0.00 N ATOM 111 CA GLN A 20 18.170 6.646 -20.595 1.00 0.00 C ATOM 112 C GLN A 20 16.823 5.965 -20.344 1.00 0.00 C ATOM 113 O GLN A 20 15.850 6.620 -19.977 1.00 0.00 O ATOM 114 CB GLN A 20 18.415 7.763 -19.580 1.00 0.00 C ATOM 115 CG GLN A 20 18.641 7.193 -18.179 1.00 0.00 C ATOM 116 CD GLN A 20 17.468 7.526 -17.254 1.00 0.00 C ATOM 117 OE1 GLN A 20 16.723 8.468 -17.470 1.00 0.00 O ATOM 118 NE2 GLN A 20 17.347 6.705 -16.216 1.00 0.00 N ATOM 0 H GLN A 20 17.353 7.525 -22.313 1.00 0.00 H new ATOM 0 HA GLN A 20 18.960 5.906 -20.469 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.283 8.349 -19.882 1.00 0.00 H new ATOM 0 HB3 GLN A 20 17.561 8.441 -19.567 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.766 6.112 -18.238 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.563 7.598 -17.762 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.006 5.936 -16.095 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.596 6.844 -15.541 1.00 0.00 H new ATOM 125 N LYS A 21 16.809 4.656 -20.555 1.00 0.00 N ATOM 126 CA LYS A 21 15.598 3.879 -20.357 1.00 0.00 C ATOM 127 C LYS A 21 15.930 2.619 -19.555 1.00 0.00 C ATOM 128 O LYS A 21 17.062 2.138 -19.588 1.00 0.00 O ATOM 129 CB LYS A 21 14.919 3.592 -21.698 1.00 0.00 C ATOM 130 CG LYS A 21 15.755 2.623 -22.539 1.00 0.00 C ATOM 131 CD LYS A 21 16.593 3.376 -23.573 1.00 0.00 C ATOM 132 CE LYS A 21 17.703 2.485 -24.133 1.00 0.00 C ATOM 133 NZ LYS A 21 17.354 2.017 -25.494 1.00 0.00 N ATOM 0 H LYS A 21 17.618 4.115 -20.861 1.00 0.00 H new ATOM 0 HA LYS A 21 14.873 4.447 -19.774 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.929 3.169 -21.526 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.777 4.524 -22.245 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.409 2.043 -21.888 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.098 1.915 -23.044 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.952 3.719 -24.385 1.00 0.00 H new ATOM 0 HD3 LYS A 21 17.030 4.263 -23.115 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.642 3.038 -24.162 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.857 1.629 -23.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.118 1.413 -25.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.469 1.472 -25.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.230 2.837 -26.122 1.00 0.00 H new ATOM 142 N TRP A 22 14.924 2.121 -18.852 1.00 0.00 N ATOM 143 CA TRP A 22 15.095 0.927 -18.043 1.00 0.00 C ATOM 144 C TRP A 22 14.056 -0.103 -18.492 1.00 0.00 C ATOM 145 O TRP A 22 12.860 0.182 -18.504 1.00 0.00 O ATOM 146 CB TRP A 22 15.002 1.257 -16.552 1.00 0.00 C ATOM 147 CG TRP A 22 13.620 1.737 -16.105 1.00 0.00 C ATOM 148 CD1 TRP A 22 12.983 2.863 -16.459 1.00 0.00 C ATOM 149 CD2 TRP A 22 12.724 1.057 -15.201 1.00 0.00 C ATOM 150 NE1 TRP A 22 11.748 2.957 -15.852 1.00 0.00 N ATOM 151 CE2 TRP A 22 11.585 1.824 -15.063 1.00 0.00 C ATOM 152 CE3 TRP A 22 12.870 -0.166 -14.523 1.00 0.00 C ATOM 153 CZ2 TRP A 22 10.505 1.455 -14.252 1.00 0.00 C ATOM 154 CZ3 TRP A 22 11.782 -0.521 -13.717 1.00 0.00 C ATOM 155 CH2 TRP A 22 10.629 0.240 -13.567 1.00 0.00 C ATOM 0 H TRP A 22 13.987 2.523 -18.826 1.00 0.00 H new ATOM 0 HA TRP A 22 16.089 0.504 -18.187 1.00 0.00 H new ATOM 0 HB2 TRP A 22 15.271 0.371 -15.977 1.00 0.00 H new ATOM 0 HB3 TRP A 22 15.737 2.026 -16.314 1.00 0.00 H new ATOM 0 HD1 TRP A 22 13.386 3.603 -17.134 1.00 0.00 H new ATOM 0 HE1 TRP A 22 11.078 3.718 -15.962 1.00 0.00 H new ATOM 0 HE3 TRP A 22 13.752 -0.783 -14.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.625 2.074 -14.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.843 -1.452 -13.173 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.832 -0.104 -12.925 1.00 0.00 H new ATOM 165 N HIS A 23 14.551 -1.279 -18.851 1.00 0.00 N ATOM 166 CA HIS A 23 13.681 -2.351 -19.300 1.00 0.00 C ATOM 167 C HIS A 23 13.778 -3.531 -18.331 1.00 0.00 C ATOM 168 O HIS A 23 14.746 -4.289 -18.365 1.00 0.00 O ATOM 169 CB HIS A 23 14.002 -2.743 -20.744 1.00 0.00 C ATOM 170 CG HIS A 23 13.116 -3.834 -21.297 1.00 0.00 C ATOM 171 ND1 HIS A 23 12.606 -4.952 -20.705 1.00 0.00 N flip ATOM 172 CD2 HIS A 23 12.662 -3.842 -22.603 1.00 0.00 C flip ATOM 173 CE1 HIS A 23 11.879 -5.608 -21.602 1.00 0.00 C flip ATOM 174 NE2 HIS A 23 11.913 -4.920 -22.780 1.00 0.00 N flip ATOM 0 H HIS A 23 15.544 -1.512 -18.840 1.00 0.00 H new ATOM 0 HA HIS A 23 12.646 -2.008 -19.299 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.912 -1.861 -21.377 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.040 -3.070 -20.798 1.00 0.00 H new ATOM 0 HD2 HIS A 23 12.881 -3.096 -23.352 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.349 -6.533 -21.428 1.00 0.00 H new ATOM 0 HE2 HIS A 23 11.444 -5.189 -23.645 1.00 0.00 H new ATOM 181 N PHE A 24 12.761 -3.649 -17.490 1.00 0.00 N ATOM 182 CA PHE A 24 12.720 -4.723 -16.512 1.00 0.00 C ATOM 183 C PHE A 24 11.451 -5.563 -16.674 1.00 0.00 C ATOM 184 O PHE A 24 10.356 -5.110 -16.345 1.00 0.00 O ATOM 185 CB PHE A 24 12.710 -4.069 -15.129 1.00 0.00 C ATOM 186 CG PHE A 24 12.813 -5.063 -13.970 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.625 -6.149 -14.075 1.00 0.00 C ATOM 188 CD2 PHE A 24 12.092 -4.861 -12.835 1.00 0.00 C ATOM 189 CE1 PHE A 24 13.721 -7.071 -12.999 1.00 0.00 C ATOM 190 CE2 PHE A 24 12.188 -5.783 -11.758 1.00 0.00 C ATOM 191 CZ PHE A 24 13.000 -6.869 -11.864 1.00 0.00 C ATOM 0 H PHE A 24 11.959 -3.019 -17.466 1.00 0.00 H new ATOM 0 HA PHE A 24 13.579 -5.380 -16.645 1.00 0.00 H new ATOM 0 HB2 PHE A 24 13.540 -3.365 -15.065 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.792 -3.491 -15.018 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.197 -6.310 -14.977 1.00 0.00 H new ATOM 0 HD2 PHE A 24 11.446 -3.999 -12.752 1.00 0.00 H new ATOM 0 HE1 PHE A 24 14.367 -7.933 -13.082 1.00 0.00 H new ATOM 0 HE2 PHE A 24 11.617 -5.622 -10.856 1.00 0.00 H new ATOM 0 HZ PHE A 24 13.072 -7.571 -11.046 1.00 0.00 H new ATOM 200 N VAL A 25 11.641 -6.772 -17.182 1.00 0.00 N ATOM 201 CA VAL A 25 10.526 -7.679 -17.393 1.00 0.00 C ATOM 202 C VAL A 25 10.659 -8.872 -16.444 1.00 0.00 C ATOM 203 O VAL A 25 11.750 -9.413 -16.269 1.00 0.00 O ATOM 204 CB VAL A 25 10.457 -8.091 -18.864 1.00 0.00 C ATOM 205 CG1 VAL A 25 11.781 -8.705 -19.325 1.00 0.00 C ATOM 206 CG2 VAL A 25 9.291 -9.051 -19.110 1.00 0.00 C ATOM 0 H VAL A 25 12.551 -7.144 -17.454 1.00 0.00 H new ATOM 0 HA VAL A 25 9.582 -7.184 -17.164 1.00 0.00 H new ATOM 0 HB VAL A 25 10.282 -7.193 -19.456 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.704 -8.989 -20.375 1.00 0.00 H new ATOM 0 HG12 VAL A 25 12.582 -7.976 -19.204 1.00 0.00 H new ATOM 0 HG13 VAL A 25 12.001 -9.588 -18.725 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.264 -9.329 -20.164 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.422 -9.946 -18.502 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.355 -8.563 -18.840 1.00 0.00 H new ATOM 216 N LEU A 26 9.533 -9.248 -15.855 1.00 0.00 N ATOM 217 CA LEU A 26 9.510 -10.367 -14.928 1.00 0.00 C ATOM 218 C LEU A 26 8.443 -11.368 -15.371 1.00 0.00 C ATOM 219 O LEU A 26 7.353 -11.414 -14.802 1.00 0.00 O ATOM 220 CB LEU A 26 9.328 -9.869 -13.492 1.00 0.00 C ATOM 221 CG LEU A 26 10.349 -8.839 -13.006 1.00 0.00 C ATOM 222 CD1 LEU A 26 9.717 -7.450 -12.898 1.00 0.00 C ATOM 223 CD2 LEU A 26 10.989 -9.281 -11.688 1.00 0.00 C ATOM 0 H LEU A 26 8.630 -8.797 -16.002 1.00 0.00 H new ATOM 0 HA LEU A 26 10.465 -10.892 -14.940 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.332 -9.435 -13.402 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.362 -10.729 -12.823 1.00 0.00 H new ATOM 0 HG LEU A 26 11.147 -8.774 -13.746 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.464 -6.736 -12.550 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.348 -7.141 -13.876 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.888 -7.481 -12.191 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.711 -8.531 -11.365 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.216 -9.392 -10.928 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.497 -10.235 -11.832 1.00 0.00 H new ATOM 248 N GLY A 28 5.678 -12.217 -17.110 1.00 0.00 N ATOM 249 CA GLY A 28 4.548 -11.593 -17.778 1.00 0.00 C ATOM 250 C GLY A 28 4.500 -10.092 -17.486 1.00 0.00 C ATOM 251 O GLY A 28 3.938 -9.322 -18.264 1.00 0.00 O ATOM 0 HA2 GLY A 28 4.621 -11.756 -18.853 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.621 -12.061 -17.447 1.00 0.00 H new ATOM 255 N TYR A 29 5.097 -9.720 -16.364 1.00 0.00 N ATOM 256 CA TYR A 29 5.129 -8.324 -15.960 1.00 0.00 C ATOM 257 C TYR A 29 6.170 -7.544 -16.765 1.00 0.00 C ATOM 258 O TYR A 29 7.367 -7.635 -16.493 1.00 0.00 O ATOM 259 CB TYR A 29 5.536 -8.321 -14.484 1.00 0.00 C ATOM 260 CG TYR A 29 4.358 -8.215 -13.514 1.00 0.00 C ATOM 261 CD1 TYR A 29 3.865 -6.976 -13.161 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.789 -9.359 -12.993 1.00 0.00 C ATOM 263 CE1 TYR A 29 2.756 -6.875 -12.248 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.679 -9.258 -12.079 1.00 0.00 C ATOM 265 CZ TYR A 29 2.218 -8.021 -11.752 1.00 0.00 C ATOM 266 OH TYR A 29 1.171 -7.927 -10.890 1.00 0.00 O ATOM 0 H TYR A 29 5.563 -10.361 -15.721 1.00 0.00 H new ATOM 0 HA TYR A 29 4.160 -7.854 -16.128 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.090 -9.235 -14.269 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.215 -7.487 -14.307 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.311 -6.081 -13.570 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.175 -10.329 -13.270 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.361 -5.911 -11.964 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.224 -10.145 -11.663 1.00 0.00 H new ATOM 0 HH TYR A 29 0.889 -8.825 -10.618 1.00 0.00 H new ATOM 275 N LYS A 30 5.678 -6.794 -17.740 1.00 0.00 N ATOM 276 CA LYS A 30 6.550 -5.999 -18.587 1.00 0.00 C ATOM 277 C LYS A 30 6.265 -4.514 -18.353 1.00 0.00 C ATOM 278 O LYS A 30 5.192 -4.023 -18.697 1.00 0.00 O ATOM 279 CB LYS A 30 6.415 -6.428 -20.048 1.00 0.00 C ATOM 280 CG LYS A 30 7.322 -5.590 -20.952 1.00 0.00 C ATOM 281 CD LYS A 30 6.737 -5.478 -22.362 1.00 0.00 C ATOM 282 CE LYS A 30 6.984 -6.759 -23.161 1.00 0.00 C ATOM 283 NZ LYS A 30 5.939 -6.935 -24.194 1.00 0.00 N ATOM 0 H LYS A 30 4.685 -6.720 -17.962 1.00 0.00 H new ATOM 0 HA LYS A 30 7.594 -6.169 -18.325 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.672 -7.483 -20.146 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.378 -6.321 -20.368 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.447 -4.595 -20.526 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.312 -6.043 -21.000 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.666 -5.284 -22.301 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.186 -4.630 -22.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.966 -6.717 -23.632 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.989 -7.618 -22.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.122 -7.809 -24.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.007 -6.996 -23.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.953 -6.123 -24.844 1.00 0.00 H new ATOM 292 N CYS A 31 7.246 -3.841 -17.769 1.00 0.00 N ATOM 293 CA CYS A 31 7.115 -2.423 -17.485 1.00 0.00 C ATOM 294 C CYS A 31 8.330 -1.700 -18.071 1.00 0.00 C ATOM 295 O CYS A 31 9.384 -1.639 -17.440 1.00 0.00 O ATOM 296 CB CYS A 31 6.962 -2.157 -15.986 1.00 0.00 C ATOM 297 SG CYS A 31 5.816 -0.795 -15.560 1.00 0.00 S ATOM 0 H CYS A 31 8.135 -4.252 -17.485 1.00 0.00 H new ATOM 0 HA CYS A 31 6.206 -2.040 -17.950 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.614 -3.070 -15.503 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.944 -1.931 -15.570 1.00 0.00 H new ATOM 301 N GLU A 32 8.141 -1.171 -19.272 1.00 0.00 N ATOM 302 CA GLU A 32 9.209 -0.456 -19.950 1.00 0.00 C ATOM 303 C GLU A 32 8.854 1.027 -20.080 1.00 0.00 C ATOM 304 O GLU A 32 7.800 1.372 -20.610 1.00 0.00 O ATOM 305 CB GLU A 32 9.499 -1.073 -21.319 1.00 0.00 C ATOM 306 CG GLU A 32 8.218 -1.200 -22.145 1.00 0.00 C ATOM 307 CD GLU A 32 8.484 -0.889 -23.620 1.00 0.00 C ATOM 308 OE1 GLU A 32 9.485 -1.356 -24.182 1.00 0.00 O ATOM 309 OE2 GLU A 32 7.605 -0.132 -24.184 1.00 0.00 O ATOM 0 H GLU A 32 7.265 -1.223 -19.792 1.00 0.00 H new ATOM 0 HA GLU A 32 10.116 -0.542 -19.351 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.221 -0.457 -21.854 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.952 -2.056 -21.190 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.817 -2.209 -22.049 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.461 -0.518 -21.757 1.00 0.00 H new ATOM 315 N ILE A 33 9.756 1.864 -19.589 1.00 0.00 N ATOM 316 CA ILE A 33 9.552 3.302 -19.644 1.00 0.00 C ATOM 317 C ILE A 33 10.804 3.968 -20.218 1.00 0.00 C ATOM 318 O ILE A 33 11.899 3.807 -19.682 1.00 0.00 O ATOM 319 CB ILE A 33 9.143 3.838 -18.271 1.00 0.00 C ATOM 320 CG1 ILE A 33 7.831 3.206 -17.804 1.00 0.00 C ATOM 321 CG2 ILE A 33 9.072 5.366 -18.279 1.00 0.00 C ATOM 322 CD1 ILE A 33 8.059 2.304 -16.589 1.00 0.00 C ATOM 0 H ILE A 33 10.630 1.574 -19.151 1.00 0.00 H new ATOM 0 HA ILE A 33 8.727 3.545 -20.313 1.00 0.00 H new ATOM 0 HB ILE A 33 9.911 3.554 -17.551 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.116 3.989 -17.551 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.394 2.625 -18.616 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.779 5.722 -17.291 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.049 5.774 -18.537 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.337 5.692 -19.015 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.110 1.867 -16.277 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.756 1.508 -16.852 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.473 2.893 -15.771 1.00 0.00 H new ATOM 333 N LEU A 34 10.600 4.704 -21.300 1.00 0.00 N ATOM 334 CA LEU A 34 11.700 5.396 -21.953 1.00 0.00 C ATOM 335 C LEU A 34 11.490 6.907 -21.831 1.00 0.00 C ATOM 336 O LEU A 34 10.366 7.393 -21.959 1.00 0.00 O ATOM 337 CB LEU A 34 11.858 4.912 -23.395 1.00 0.00 C ATOM 338 CG LEU A 34 10.809 5.414 -24.390 1.00 0.00 C ATOM 339 CD1 LEU A 34 11.463 6.212 -25.520 1.00 0.00 C ATOM 340 CD2 LEU A 34 9.959 4.258 -24.921 1.00 0.00 C ATOM 0 H LEU A 34 9.690 4.837 -21.742 1.00 0.00 H new ATOM 0 HA LEU A 34 12.643 5.163 -21.459 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.843 5.213 -23.753 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.838 3.822 -23.396 1.00 0.00 H new ATOM 0 HG LEU A 34 10.137 6.092 -23.865 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.696 6.557 -26.213 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.988 7.071 -25.102 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.172 5.577 -26.051 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.222 4.642 -25.626 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.601 3.536 -25.425 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.448 3.771 -24.091 1.00 0.00 H new ATOM 351 N ALA A 35 12.587 7.607 -21.584 1.00 0.00 N ATOM 352 CA ALA A 35 12.536 9.053 -21.444 1.00 0.00 C ATOM 353 C ALA A 35 13.554 9.688 -22.393 1.00 0.00 C ATOM 354 O ALA A 35 13.194 10.154 -23.473 1.00 0.00 O ATOM 355 CB ALA A 35 12.785 9.432 -19.982 1.00 0.00 C ATOM 0 H ALA A 35 13.516 7.200 -21.477 1.00 0.00 H new ATOM 0 HA ALA A 35 11.551 9.432 -21.716 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.747 10.516 -19.876 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.019 8.979 -19.353 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.767 9.071 -19.675 1.00 0.00 H new ATOM 362 N THR B 12 -7.546 0.438 -13.046 1.00 0.00 N ATOM 363 CA THR B 12 -8.774 -0.179 -13.519 1.00 0.00 C ATOM 364 C THR B 12 -8.524 -1.637 -13.905 1.00 0.00 C ATOM 365 O THR B 12 -7.381 -2.040 -14.121 1.00 0.00 O ATOM 366 CB THR B 12 -9.315 0.670 -14.671 1.00 0.00 C ATOM 367 OG1 THR B 12 -8.200 0.821 -15.545 1.00 0.00 O ATOM 368 CG2 THR B 12 -9.648 2.100 -14.240 1.00 0.00 C ATOM 0 HA THR B 12 -9.530 -0.209 -12.734 1.00 0.00 H new ATOM 0 HB THR B 12 -10.208 0.198 -15.081 1.00 0.00 H new ATOM 0 HG1 THR B 12 -7.369 0.720 -15.035 1.00 0.00 H new ATOM 0 HG21 THR B 12 -10.028 2.659 -15.095 1.00 0.00 H new ATOM 0 HG22 THR B 12 -10.405 2.077 -13.457 1.00 0.00 H new ATOM 0 HG23 THR B 12 -8.748 2.585 -13.861 1.00 0.00 H new ATOM 376 N ALA B 13 -9.612 -2.391 -13.980 1.00 0.00 N ATOM 377 CA ALA B 13 -9.524 -3.797 -14.336 1.00 0.00 C ATOM 378 C ALA B 13 -10.449 -4.076 -15.522 1.00 0.00 C ATOM 379 O ALA B 13 -11.651 -3.827 -15.449 1.00 0.00 O ATOM 380 CB ALA B 13 -9.866 -4.655 -13.116 1.00 0.00 C ATOM 0 H ALA B 13 -10.558 -2.055 -13.800 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.509 -4.053 -14.641 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -9.800 -5.710 -13.383 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -9.163 -4.440 -12.311 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -10.879 -4.428 -12.784 1.00 0.00 H new ATOM 386 N LEU B 14 -9.854 -4.592 -16.588 1.00 0.00 N ATOM 387 CA LEU B 14 -10.609 -4.907 -17.789 1.00 0.00 C ATOM 388 C LEU B 14 -10.719 -6.427 -17.931 1.00 0.00 C ATOM 389 O LEU B 14 -9.758 -7.149 -17.671 1.00 0.00 O ATOM 390 CB LEU B 14 -9.993 -4.218 -19.007 1.00 0.00 C ATOM 391 CG LEU B 14 -10.452 -2.783 -19.270 1.00 0.00 C ATOM 392 CD1 LEU B 14 -11.754 -2.763 -20.074 1.00 0.00 C ATOM 393 CD2 LEU B 14 -10.575 -1.998 -17.962 1.00 0.00 C ATOM 0 H LEU B 14 -8.857 -4.800 -16.645 1.00 0.00 H new ATOM 0 HA LEU B 14 -11.625 -4.518 -17.714 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -8.909 -4.216 -18.889 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -10.216 -4.817 -19.890 1.00 0.00 H new ATOM 0 HG LEU B 14 -9.692 -2.287 -19.874 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -12.059 -1.731 -20.247 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.598 -3.261 -21.031 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -12.534 -3.283 -19.517 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -10.903 -0.981 -18.177 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -11.303 -2.484 -17.313 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -9.607 -1.969 -17.463 1.00 0.00 H new ATOM 404 N ASN B 15 -11.898 -6.867 -18.345 1.00 0.00 N ATOM 405 CA ASN B 15 -12.145 -8.288 -18.526 1.00 0.00 C ATOM 406 C ASN B 15 -12.016 -8.638 -20.010 1.00 0.00 C ATOM 407 O ASN B 15 -12.519 -7.916 -20.868 1.00 0.00 O ATOM 408 CB ASN B 15 -13.558 -8.662 -18.073 1.00 0.00 C ATOM 409 CG ASN B 15 -14.612 -7.931 -18.905 1.00 0.00 C ATOM 410 OD1 ASN B 15 -14.443 -6.792 -19.308 1.00 0.00 O ATOM 411 ND2 ASN B 15 -15.709 -8.647 -19.140 1.00 0.00 N ATOM 0 H ASN B 15 -12.693 -6.265 -18.560 1.00 0.00 H new ATOM 0 HA ASN B 15 -11.417 -8.837 -17.928 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -13.700 -9.739 -18.165 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -13.684 -8.412 -17.019 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -16.472 -8.247 -19.687 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -15.787 -9.596 -18.773 1.00 0.00 H new ATOM 417 N THR B 16 -11.338 -9.747 -20.265 1.00 0.00 N ATOM 418 CA THR B 16 -11.136 -10.203 -21.629 1.00 0.00 C ATOM 419 C THR B 16 -11.368 -11.712 -21.729 1.00 0.00 C ATOM 420 O THR B 16 -10.424 -12.479 -21.915 1.00 0.00 O ATOM 421 CB THR B 16 -9.735 -9.774 -22.069 1.00 0.00 C ATOM 422 OG1 THR B 16 -9.693 -10.093 -23.457 1.00 0.00 O ATOM 423 CG2 THR B 16 -8.636 -10.643 -21.453 1.00 0.00 C ATOM 0 H THR B 16 -10.922 -10.343 -19.550 1.00 0.00 H new ATOM 0 HA THR B 16 -11.859 -9.750 -22.307 1.00 0.00 H new ATOM 0 HB THR B 16 -9.572 -8.732 -21.793 1.00 0.00 H new ATOM 0 HG1 THR B 16 -8.818 -9.846 -23.823 1.00 0.00 H new ATOM 0 HG21 THR B 16 -7.662 -10.296 -21.798 1.00 0.00 H new ATOM 0 HG22 THR B 16 -8.683 -10.572 -20.366 1.00 0.00 H new ATOM 0 HG23 THR B 16 -8.780 -11.680 -21.756 1.00 0.00 H new ATOM 445 N ALA B 18 -12.437 -15.545 -20.525 1.00 0.00 N ATOM 446 CA ALA B 18 -12.062 -16.371 -19.391 1.00 0.00 C ATOM 447 C ALA B 18 -10.984 -15.650 -18.576 1.00 0.00 C ATOM 448 O ALA B 18 -11.204 -15.310 -17.415 1.00 0.00 O ATOM 449 CB ALA B 18 -11.597 -17.741 -19.888 1.00 0.00 C ATOM 0 HA ALA B 18 -12.918 -16.535 -18.736 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -11.316 -18.361 -19.037 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -12.406 -18.223 -20.436 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -10.737 -17.617 -20.546 1.00 0.00 H new ATOM 455 N VAL B 19 -9.844 -15.440 -19.217 1.00 0.00 N ATOM 456 CA VAL B 19 -8.733 -14.767 -18.567 1.00 0.00 C ATOM 457 C VAL B 19 -9.035 -13.269 -18.473 1.00 0.00 C ATOM 458 O VAL B 19 -9.904 -12.762 -19.180 1.00 0.00 O ATOM 459 CB VAL B 19 -7.431 -15.069 -19.311 1.00 0.00 C ATOM 460 CG1 VAL B 19 -7.258 -16.574 -19.526 1.00 0.00 C ATOM 461 CG2 VAL B 19 -7.372 -14.314 -20.641 1.00 0.00 C ATOM 0 H VAL B 19 -9.666 -15.724 -20.180 1.00 0.00 H new ATOM 0 HA VAL B 19 -8.604 -15.137 -17.550 1.00 0.00 H new ATOM 0 HB VAL B 19 -6.603 -14.723 -18.692 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -6.325 -16.761 -20.057 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -7.233 -17.079 -18.560 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -8.093 -16.956 -20.114 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -6.436 -14.546 -21.150 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -8.211 -14.616 -21.268 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.427 -13.242 -20.453 1.00 0.00 H new ATOM 471 N GLN B 20 -8.300 -12.605 -17.593 1.00 0.00 N ATOM 472 CA GLN B 20 -8.478 -11.176 -17.396 1.00 0.00 C ATOM 473 C GLN B 20 -7.152 -10.443 -17.605 1.00 0.00 C ATOM 474 O GLN B 20 -6.087 -10.981 -17.305 1.00 0.00 O ATOM 475 CB GLN B 20 -9.055 -10.881 -16.011 1.00 0.00 C ATOM 476 CG GLN B 20 -10.231 -11.809 -15.698 1.00 0.00 C ATOM 477 CD GLN B 20 -10.682 -11.651 -14.245 1.00 0.00 C ATOM 478 OE1 GLN B 20 -10.215 -10.795 -13.512 1.00 0.00 O ATOM 479 NE2 GLN B 20 -11.613 -12.523 -13.869 1.00 0.00 N ATOM 0 H GLN B 20 -7.580 -13.030 -17.008 1.00 0.00 H new ATOM 0 HA GLN B 20 -9.192 -10.813 -18.135 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -8.279 -11.004 -15.256 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -9.384 -9.843 -15.964 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -11.062 -11.587 -16.367 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -9.942 -12.844 -15.882 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -11.962 -13.215 -14.533 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -11.979 -12.500 -12.917 1.00 0.00 H new ATOM 486 N LYS B 21 -7.259 -9.226 -18.118 1.00 0.00 N ATOM 487 CA LYS B 21 -6.081 -8.413 -18.370 1.00 0.00 C ATOM 488 C LYS B 21 -6.331 -6.991 -17.866 1.00 0.00 C ATOM 489 O LYS B 21 -7.363 -6.393 -18.169 1.00 0.00 O ATOM 490 CB LYS B 21 -5.689 -8.482 -19.848 1.00 0.00 C ATOM 491 CG LYS B 21 -6.633 -7.636 -20.705 1.00 0.00 C ATOM 492 CD LYS B 21 -6.337 -7.824 -22.194 1.00 0.00 C ATOM 493 CE LYS B 21 -6.654 -6.551 -22.981 1.00 0.00 C ATOM 494 NZ LYS B 21 -6.482 -6.782 -24.433 1.00 0.00 N ATOM 0 H LYS B 21 -8.144 -8.783 -18.366 1.00 0.00 H new ATOM 0 HA LYS B 21 -5.225 -8.801 -17.818 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -4.665 -8.130 -19.973 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -5.714 -9.518 -20.187 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -7.666 -7.915 -20.498 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -6.527 -6.584 -20.439 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -5.288 -8.088 -22.329 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -6.927 -8.653 -22.584 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -7.677 -6.235 -22.776 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -5.999 -5.743 -22.655 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -6.701 -5.908 -24.952 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -5.499 -7.062 -24.626 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -7.125 -7.539 -24.743 1.00 0.00 H new ATOM 503 N TRP B 22 -5.370 -6.490 -17.104 1.00 0.00 N ATOM 504 CA TRP B 22 -5.472 -5.148 -16.555 1.00 0.00 C ATOM 505 C TRP B 22 -4.208 -4.380 -16.945 1.00 0.00 C ATOM 506 O TRP B 22 -3.201 -4.435 -16.239 1.00 0.00 O ATOM 507 CB TRP B 22 -5.705 -5.191 -15.044 1.00 0.00 C ATOM 508 CG TRP B 22 -4.911 -6.282 -14.323 1.00 0.00 C ATOM 509 CD1 TRP B 22 -3.602 -6.296 -14.034 1.00 0.00 C ATOM 510 CD2 TRP B 22 -5.430 -7.525 -13.808 1.00 0.00 C ATOM 511 NE1 TRP B 22 -3.242 -7.453 -13.374 1.00 0.00 N ATOM 512 CE2 TRP B 22 -4.390 -8.224 -13.231 1.00 0.00 C ATOM 513 CE3 TRP B 22 -6.738 -8.043 -13.827 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -4.547 -9.479 -12.632 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -6.879 -9.299 -13.224 1.00 0.00 C ATOM 516 CH2 TRP B 22 -5.841 -10.015 -12.639 1.00 0.00 C ATOM 0 H TRP B 22 -4.517 -6.989 -16.854 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.336 -4.627 -16.967 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -5.442 -4.223 -14.618 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -6.767 -5.344 -14.855 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -2.915 -5.501 -14.286 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -2.306 -7.698 -13.051 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -7.568 -7.514 -14.272 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -3.715 -10.006 -12.188 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -7.864 -9.743 -13.213 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -6.031 -10.980 -12.192 1.00 0.00 H new ATOM 526 N HIS B 23 -4.300 -3.680 -18.066 1.00 0.00 N ATOM 527 CA HIS B 23 -3.175 -2.901 -18.557 1.00 0.00 C ATOM 528 C HIS B 23 -3.450 -1.412 -18.341 1.00 0.00 C ATOM 529 O HIS B 23 -4.509 -0.911 -18.716 1.00 0.00 O ATOM 530 CB HIS B 23 -2.875 -3.243 -20.017 1.00 0.00 C ATOM 531 CG HIS B 23 -3.879 -2.686 -20.998 1.00 0.00 C ATOM 532 ND1 HIS B 23 -5.174 -3.165 -21.098 1.00 0.00 N ATOM 533 CD2 HIS B 23 -3.765 -1.686 -21.919 1.00 0.00 C ATOM 534 CE1 HIS B 23 -5.802 -2.477 -22.041 1.00 0.00 C ATOM 535 NE2 HIS B 23 -4.927 -1.562 -22.549 1.00 0.00 N ATOM 0 H HIS B 23 -5.136 -3.636 -18.649 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.277 -3.155 -17.993 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -1.885 -2.865 -20.272 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -2.839 -4.327 -20.125 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -2.880 -1.096 -22.104 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -6.827 -2.616 -22.353 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -5.132 -0.893 -23.291 1.00 0.00 H new ATOM 542 N PHE B 24 -2.476 -0.746 -17.738 1.00 0.00 N ATOM 543 CA PHE B 24 -2.600 0.677 -17.467 1.00 0.00 C ATOM 544 C PHE B 24 -1.415 1.450 -18.051 1.00 0.00 C ATOM 545 O PHE B 24 -0.336 1.479 -17.459 1.00 0.00 O ATOM 546 CB PHE B 24 -2.604 0.844 -15.946 1.00 0.00 C ATOM 547 CG PHE B 24 -2.827 2.284 -15.480 1.00 0.00 C ATOM 548 CD1 PHE B 24 -4.003 2.912 -15.750 1.00 0.00 C ATOM 549 CD2 PHE B 24 -1.851 2.935 -14.793 1.00 0.00 C ATOM 550 CE1 PHE B 24 -4.211 4.248 -15.317 1.00 0.00 C ATOM 551 CE2 PHE B 24 -2.058 4.272 -14.359 1.00 0.00 C ATOM 552 CZ PHE B 24 -3.234 4.899 -14.631 1.00 0.00 C ATOM 0 H PHE B 24 -1.598 -1.165 -17.430 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.512 1.065 -17.921 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.384 0.211 -15.523 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.654 0.487 -15.549 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.779 2.394 -16.294 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.918 2.436 -14.577 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.144 4.747 -15.532 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.283 4.790 -13.814 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.392 5.915 -14.302 1.00 0.00 H new ATOM 561 N VAL B 25 -1.655 2.058 -19.203 1.00 0.00 N ATOM 562 CA VAL B 25 -0.622 2.830 -19.871 1.00 0.00 C ATOM 563 C VAL B 25 -0.854 4.320 -19.611 1.00 0.00 C ATOM 564 O VAL B 25 -1.990 4.790 -19.650 1.00 0.00 O ATOM 565 CB VAL B 25 -0.590 2.481 -21.361 1.00 0.00 C ATOM 566 CG1 VAL B 25 -0.377 0.980 -21.569 1.00 0.00 C ATOM 567 CG2 VAL B 25 -1.865 2.955 -22.062 1.00 0.00 C ATOM 0 H VAL B 25 -2.550 2.032 -19.691 1.00 0.00 H new ATOM 0 HA VAL B 25 0.360 2.580 -19.470 1.00 0.00 H new ATOM 0 HB VAL B 25 0.255 3.004 -21.809 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -0.358 0.760 -22.636 1.00 0.00 H new ATOM 0 HG12 VAL B 25 0.570 0.681 -21.120 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -1.191 0.428 -21.099 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -1.817 2.695 -23.119 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -2.731 2.472 -21.608 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -1.957 4.036 -21.958 1.00 0.00 H new ATOM 577 N LEU B 26 0.241 5.019 -19.351 1.00 0.00 N ATOM 578 CA LEU B 26 0.170 6.446 -19.084 1.00 0.00 C ATOM 579 C LEU B 26 1.107 7.186 -20.040 1.00 0.00 C ATOM 580 O LEU B 26 2.035 7.866 -19.603 1.00 0.00 O ATOM 581 CB LEU B 26 0.450 6.729 -17.607 1.00 0.00 C ATOM 582 CG LEU B 26 -0.778 6.830 -16.699 1.00 0.00 C ATOM 583 CD1 LEU B 26 -0.375 6.768 -15.224 1.00 0.00 C ATOM 584 CD2 LEU B 26 -1.594 8.084 -17.018 1.00 0.00 C ATOM 0 H LEU B 26 1.181 4.625 -19.319 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.837 6.819 -19.271 1.00 0.00 H new ATOM 0 HB2 LEU B 26 1.097 5.941 -17.223 1.00 0.00 H new ATOM 0 HB3 LEU B 26 1.008 7.663 -17.536 1.00 0.00 H new ATOM 0 HG LEU B 26 -1.419 5.971 -16.894 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -1.266 6.842 -14.600 1.00 0.00 H new ATOM 0 HD12 LEU B 26 0.131 5.823 -15.024 1.00 0.00 H new ATOM 0 HD13 LEU B 26 0.298 7.595 -14.996 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -2.461 8.132 -16.359 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -0.975 8.969 -16.868 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -1.928 8.047 -18.055 1.00 0.00 H new ATOM 609 N GLY B 28 3.994 7.529 -21.912 1.00 0.00 N ATOM 610 CA GLY B 28 5.330 6.963 -21.981 1.00 0.00 C ATOM 611 C GLY B 28 5.422 5.673 -21.163 1.00 0.00 C ATOM 612 O GLY B 28 6.131 4.743 -21.543 1.00 0.00 O ATOM 0 HA2 GLY B 28 5.589 6.758 -23.020 1.00 0.00 H new ATOM 0 HA3 GLY B 28 6.055 7.687 -21.608 1.00 0.00 H new ATOM 616 N TYR B 29 4.695 5.659 -20.055 1.00 0.00 N ATOM 617 CA TYR B 29 4.685 4.499 -19.181 1.00 0.00 C ATOM 618 C TYR B 29 3.804 3.387 -19.755 1.00 0.00 C ATOM 619 O TYR B 29 2.580 3.511 -19.777 1.00 0.00 O ATOM 620 CB TYR B 29 4.088 4.975 -17.855 1.00 0.00 C ATOM 621 CG TYR B 29 5.131 5.392 -16.817 1.00 0.00 C ATOM 622 CD1 TYR B 29 5.902 6.517 -17.027 1.00 0.00 C ATOM 623 CD2 TYR B 29 5.300 4.644 -15.670 1.00 0.00 C ATOM 624 CE1 TYR B 29 6.883 6.910 -16.049 1.00 0.00 C ATOM 625 CE2 TYR B 29 6.281 5.036 -14.692 1.00 0.00 C ATOM 626 CZ TYR B 29 7.025 6.150 -14.930 1.00 0.00 C ATOM 627 OH TYR B 29 7.951 6.521 -14.006 1.00 0.00 O ATOM 0 H TYR B 29 4.109 6.433 -19.743 1.00 0.00 H new ATOM 0 HA TYR B 29 5.691 4.097 -19.065 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.426 5.819 -18.049 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.474 4.177 -17.438 1.00 0.00 H new ATOM 0 HD1 TYR B 29 5.770 7.103 -17.925 1.00 0.00 H new ATOM 0 HD2 TYR B 29 4.696 3.764 -15.506 1.00 0.00 H new ATOM 0 HE1 TYR B 29 7.492 7.789 -16.201 1.00 0.00 H new ATOM 0 HE2 TYR B 29 6.423 4.459 -13.790 1.00 0.00 H new ATOM 0 HH TYR B 29 7.941 5.886 -13.259 1.00 0.00 H new ATOM 636 N LYS B 30 4.460 2.328 -20.204 1.00 0.00 N ATOM 637 CA LYS B 30 3.752 1.196 -20.775 1.00 0.00 C ATOM 638 C LYS B 30 3.891 -0.011 -19.845 1.00 0.00 C ATOM 639 O LYS B 30 4.840 -0.785 -19.965 1.00 0.00 O ATOM 640 CB LYS B 30 4.231 0.930 -22.204 1.00 0.00 C ATOM 641 CG LYS B 30 3.358 1.667 -23.222 1.00 0.00 C ATOM 642 CD LYS B 30 3.044 0.773 -24.424 1.00 0.00 C ATOM 643 CE LYS B 30 3.378 1.484 -25.736 1.00 0.00 C ATOM 644 NZ LYS B 30 2.173 2.138 -26.294 1.00 0.00 N ATOM 0 H LYS B 30 5.475 2.230 -20.184 1.00 0.00 H new ATOM 0 HA LYS B 30 2.687 1.415 -20.855 1.00 0.00 H new ATOM 0 HB2 LYS B 30 5.268 1.250 -22.309 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.206 -0.141 -22.406 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.429 1.984 -22.748 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.869 2.569 -23.559 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.615 -0.153 -24.352 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.989 0.499 -24.413 1.00 0.00 H new ATOM 0 HE2 LYS B 30 4.156 2.228 -25.565 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.775 0.767 -26.454 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.418 2.616 -27.185 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.442 1.421 -26.476 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.811 2.837 -25.614 1.00 0.00 H new ATOM 653 N CYS B 31 2.933 -0.133 -18.939 1.00 0.00 N ATOM 654 CA CYS B 31 2.938 -1.232 -17.988 1.00 0.00 C ATOM 655 C CYS B 31 1.732 -2.126 -18.282 1.00 0.00 C ATOM 656 O CYS B 31 0.606 -1.799 -17.908 1.00 0.00 O ATOM 657 CB CYS B 31 2.937 -0.730 -16.543 1.00 0.00 C ATOM 658 SG CYS B 31 3.991 -1.692 -15.396 1.00 0.00 S ATOM 0 H CYS B 31 2.148 0.511 -18.843 1.00 0.00 H new ATOM 0 HA CYS B 31 3.855 -1.810 -18.101 1.00 0.00 H new ATOM 0 HB2 CYS B 31 3.268 0.309 -16.534 1.00 0.00 H new ATOM 0 HB3 CYS B 31 1.913 -0.742 -16.170 1.00 0.00 H new ATOM 662 N GLU B 32 2.007 -3.237 -18.950 1.00 0.00 N ATOM 663 CA GLU B 32 0.958 -4.180 -19.299 1.00 0.00 C ATOM 664 C GLU B 32 1.321 -5.582 -18.806 1.00 0.00 C ATOM 665 O GLU B 32 2.459 -6.023 -18.959 1.00 0.00 O ATOM 666 CB GLU B 32 0.699 -4.179 -20.806 1.00 0.00 C ATOM 667 CG GLU B 32 2.001 -4.360 -21.588 1.00 0.00 C ATOM 668 CD GLU B 32 1.853 -5.443 -22.659 1.00 0.00 C ATOM 669 OE1 GLU B 32 0.927 -6.265 -22.584 1.00 0.00 O ATOM 670 OE2 GLU B 32 2.740 -5.409 -23.594 1.00 0.00 O ATOM 0 H GLU B 32 2.941 -3.505 -19.259 1.00 0.00 H new ATOM 0 HA GLU B 32 0.037 -3.869 -18.806 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.005 -4.980 -21.059 1.00 0.00 H new ATOM 0 HB3 GLU B 32 0.224 -3.242 -21.096 1.00 0.00 H new ATOM 0 HG2 GLU B 32 2.282 -3.417 -22.056 1.00 0.00 H new ATOM 0 HG3 GLU B 32 2.806 -4.628 -20.904 1.00 0.00 H new ATOM 676 N ILE B 33 0.332 -6.245 -18.225 1.00 0.00 N ATOM 677 CA ILE B 33 0.532 -7.588 -17.709 1.00 0.00 C ATOM 678 C ILE B 33 -0.620 -8.484 -18.167 1.00 0.00 C ATOM 679 O ILE B 33 -1.744 -8.014 -18.340 1.00 0.00 O ATOM 680 CB ILE B 33 0.721 -7.557 -16.190 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.964 -6.752 -15.809 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.756 -8.973 -15.613 1.00 0.00 C ATOM 683 CD1 ILE B 33 1.579 -5.389 -15.228 1.00 0.00 C ATOM 0 H ILE B 33 -0.611 -5.877 -18.100 1.00 0.00 H new ATOM 0 HA ILE B 33 1.449 -8.017 -18.112 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.138 -7.051 -15.749 1.00 0.00 H new ATOM 0 HG12 ILE B 33 2.553 -7.309 -15.080 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.594 -6.612 -16.687 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.891 -8.922 -14.533 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.182 -9.481 -15.838 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.584 -9.526 -16.057 1.00 0.00 H new ATOM 0 HD11 ILE B 33 2.482 -4.837 -14.966 1.00 0.00 H new ATOM 0 HD12 ILE B 33 1.011 -4.825 -15.968 1.00 0.00 H new ATOM 0 HD13 ILE B 33 0.969 -5.533 -14.336 1.00 0.00 H new ATOM 694 N LEU B 34 -0.302 -9.756 -18.350 1.00 0.00 N ATOM 695 CA LEU B 34 -1.297 -10.721 -18.784 1.00 0.00 C ATOM 696 C LEU B 34 -1.450 -11.806 -17.717 1.00 0.00 C ATOM 697 O LEU B 34 -0.465 -12.402 -17.286 1.00 0.00 O ATOM 698 CB LEU B 34 -0.946 -11.268 -20.169 1.00 0.00 C ATOM 699 CG LEU B 34 -2.091 -11.316 -21.183 1.00 0.00 C ATOM 700 CD1 LEU B 34 -1.879 -10.292 -22.300 1.00 0.00 C ATOM 701 CD2 LEU B 34 -2.279 -12.731 -21.731 1.00 0.00 C ATOM 0 H LEU B 34 0.631 -10.141 -18.206 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.269 -10.240 -18.893 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -0.144 -10.659 -20.586 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -0.551 -12.277 -20.050 1.00 0.00 H new ATOM 0 HG LEU B 34 -3.013 -11.045 -20.669 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -2.707 -10.348 -23.007 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -1.834 -9.291 -21.872 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -0.945 -10.507 -22.818 1.00 0.00 H new ATOM 0 HD21 LEU B 34 -3.099 -12.737 -22.449 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -1.362 -13.055 -22.224 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -2.510 -13.411 -20.911 1.00 0.00 H new ATOM 712 N ALA B 35 -2.695 -12.031 -17.320 1.00 0.00 N ATOM 713 CA ALA B 35 -2.989 -13.033 -16.310 1.00 0.00 C ATOM 714 C ALA B 35 -3.921 -14.091 -16.905 1.00 0.00 C ATOM 715 O ALA B 35 -3.464 -15.126 -17.386 1.00 0.00 O ATOM 716 CB ALA B 35 -3.589 -12.355 -15.077 1.00 0.00 C ATOM 0 H ALA B 35 -3.511 -11.536 -17.680 1.00 0.00 H new ATOM 0 HA ALA B 35 -2.076 -13.537 -15.992 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.810 -13.107 -14.319 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -2.877 -11.634 -14.676 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -4.509 -11.841 -15.356 1.00 0.00 H new