USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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 5 GLN : amide:sc= -0.0468 K(o=-0.047,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0392 USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0853 X(o=-0.085,f=-0.22) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 19 TYR OH : rot 27:sc= 0.139 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : B 1 PHE N :NH3+ -108:sc= 0.0647 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.024 K(o=-0.024,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.44 K(o=-2.4,f=-7.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.184 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc=-0.00817 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 3.117 2.735 -5.441 1.00 25.00 N ATOM 30 CA VAL A 3 3.891 2.475 -6.654 1.00 25.00 C ATOM 31 C VAL A 3 4.134 0.979 -6.858 1.00 25.00 C ATOM 32 O VAL A 3 4.126 0.507 -7.984 1.00 25.00 O ATOM 33 CB VAL A 3 5.226 3.296 -6.654 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.092 2.977 -5.423 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.018 3.060 -7.947 1.00 25.00 C ATOM 0 HA VAL A 3 3.302 2.814 -7.506 1.00 25.00 H new ATOM 0 HB VAL A 3 4.955 4.351 -6.603 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.008 3.566 -5.460 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.539 3.222 -4.516 1.00 25.00 H new ATOM 0 HG13 VAL A 3 6.343 1.916 -5.419 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.940 3.642 -7.921 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.260 2.001 -8.037 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.418 3.370 -8.803 1.00 25.00 H new ATOM 45 N GLU A 4 4.287 0.210 -5.788 1.00 25.00 N ATOM 46 CA GLU A 4 4.507 -1.228 -5.937 1.00 25.00 C ATOM 47 C GLU A 4 3.295 -1.904 -6.542 1.00 25.00 C ATOM 48 O GLU A 4 3.444 -2.771 -7.390 1.00 25.00 O ATOM 49 CB GLU A 4 4.814 -1.897 -4.599 1.00 25.00 C ATOM 50 CG GLU A 4 6.270 -1.799 -4.203 1.00 25.00 C ATOM 51 CD GLU A 4 6.653 -0.420 -3.744 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.931 0.292 -3.076 1.00 25.00 O ATOM 53 OE2 GLU A 4 7.824 -0.048 -4.147 1.00 25.00 O ATOM 0 H GLU A 4 4.264 0.546 -4.825 1.00 25.00 H new ATOM 0 HA GLU A 4 5.365 -1.341 -6.599 1.00 25.00 H new ATOM 0 HB2 GLU A 4 4.202 -1.439 -3.822 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.529 -2.948 -4.652 1.00 25.00 H new ATOM 0 HG2 GLU A 4 6.475 -2.513 -3.405 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.893 -2.082 -5.051 1.00 25.00 H new ATOM 61 N GLN A 5 2.105 -1.502 -6.117 1.00 25.00 N ATOM 62 CA GLN A 5 0.876 -2.116 -6.618 1.00 25.00 C ATOM 63 C GLN A 5 0.775 -1.928 -8.123 1.00 25.00 C ATOM 64 O GLN A 5 0.422 -2.842 -8.852 1.00 25.00 O ATOM 65 CB GLN A 5 -0.357 -1.496 -5.944 1.00 25.00 C ATOM 66 CG GLN A 5 -0.396 -1.630 -4.413 1.00 25.00 C ATOM 67 CD GLN A 5 -0.482 -3.075 -3.938 1.00 25.00 C ATOM 68 OE1 GLN A 5 -0.784 -3.977 -4.695 1.00 25.00 O ATOM 69 NE2 GLN A 5 -0.213 -3.288 -2.677 1.00 25.00 N ATOM 0 H GLN A 5 1.961 -0.760 -5.432 1.00 25.00 H new ATOM 0 HA GLN A 5 0.908 -3.180 -6.384 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.400 -0.438 -6.202 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.251 -1.962 -6.357 1.00 25.00 H new ATOM 0 HG2 GLN A 5 0.497 -1.169 -3.992 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.252 -1.076 -4.028 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.037 -2.507 -2.070 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -0.253 -4.235 -2.300 1.00 25.00 H new ATOM 78 N CYS A 6 1.131 -0.741 -8.587 1.00 25.00 N ATOM 79 CA CYS A 6 1.083 -0.444 -10.012 1.00 25.00 C ATOM 80 C CYS A 6 2.226 -1.092 -10.783 1.00 25.00 C ATOM 81 O CYS A 6 2.087 -1.406 -11.963 1.00 25.00 O ATOM 82 CB CYS A 6 1.108 1.066 -10.222 1.00 25.00 C ATOM 83 SG CYS A 6 -0.538 1.798 -9.952 1.00 25.00 S ATOM 0 H CYS A 6 1.455 0.030 -8.002 1.00 25.00 H new ATOM 0 HA CYS A 6 0.155 -0.863 -10.400 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.826 1.519 -9.539 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.446 1.289 -11.234 1.00 25.00 H new ATOM 88 N CYS A 7 3.356 -1.278 -10.121 1.00 25.00 N ATOM 89 CA CYS A 7 4.532 -1.849 -10.759 1.00 25.00 C ATOM 90 C CYS A 7 4.337 -3.344 -11.005 1.00 25.00 C ATOM 91 O CYS A 7 4.584 -3.839 -12.099 1.00 25.00 O ATOM 92 CB CYS A 7 5.757 -1.621 -9.861 1.00 25.00 C ATOM 93 SG CYS A 7 7.368 -1.897 -10.666 1.00 25.00 S ATOM 0 H CYS A 7 3.485 -1.041 -9.137 1.00 25.00 H new ATOM 0 HA CYS A 7 4.687 -1.361 -11.721 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.727 -0.598 -9.485 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.682 -2.281 -8.997 1.00 25.00 H new ATOM 98 N THR A 8 3.924 -4.061 -9.968 1.00 25.00 N ATOM 99 CA THR A 8 3.790 -5.517 -10.046 1.00 25.00 C ATOM 100 C THR A 8 2.425 -5.992 -10.553 1.00 25.00 C ATOM 101 O THR A 8 2.314 -7.095 -11.088 1.00 25.00 O ATOM 102 CB THR A 8 4.127 -6.173 -8.678 1.00 25.00 C ATOM 103 OG1 THR A 8 4.383 -7.566 -8.864 1.00 25.00 O ATOM 104 CG2 THR A 8 3.008 -6.025 -7.657 1.00 25.00 C ATOM 0 H THR A 8 3.675 -3.663 -9.063 1.00 25.00 H new ATOM 0 HA THR A 8 4.513 -5.842 -10.794 1.00 25.00 H new ATOM 0 HB THR A 8 5.005 -5.655 -8.292 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.597 -7.977 -8.001 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.302 -6.503 -6.723 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.816 -4.967 -7.479 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.103 -6.499 -8.038 1.00 25.00 H new ATOM 112 N SER A 9 1.389 -5.173 -10.402 1.00 25.00 N ATOM 113 CA SER A 9 0.041 -5.568 -10.805 1.00 25.00 C ATOM 114 C SER A 9 -0.629 -4.466 -11.614 1.00 25.00 C ATOM 115 O SER A 9 0.012 -3.502 -12.002 1.00 25.00 O ATOM 116 CB SER A 9 -0.801 -5.925 -9.574 1.00 25.00 C ATOM 117 OG SER A 9 -0.208 -6.996 -8.863 1.00 25.00 O ATOM 0 H SER A 9 1.455 -4.236 -10.005 1.00 25.00 H new ATOM 0 HA SER A 9 0.118 -6.451 -11.439 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.893 -5.055 -8.924 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.810 -6.200 -9.883 1.00 25.00 H new ATOM 0 HG SER A 9 -0.756 -7.211 -8.079 1.00 25.00 H new ATOM 123 N ILE A 10 -1.852 -4.708 -12.057 1.00 25.00 N ATOM 124 CA ILE A 10 -2.476 -3.837 -13.053 1.00 25.00 C ATOM 125 C ILE A 10 -2.818 -2.476 -12.464 1.00 25.00 C ATOM 126 O ILE A 10 -3.643 -2.350 -11.561 1.00 25.00 O ATOM 127 CB ILE A 10 -3.750 -4.492 -13.665 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.379 -5.785 -14.426 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.497 -3.496 -14.585 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.556 -5.581 -15.713 1.00 25.00 C ATOM 0 H ILE A 10 -2.431 -5.490 -11.750 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.748 -3.693 -13.851 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.425 -4.758 -12.851 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.816 -6.433 -13.754 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -4.298 -6.312 -14.682 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -5.383 -3.978 -15.000 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.796 -2.622 -14.007 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.839 -3.187 -15.397 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -2.349 -6.549 -16.170 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -3.120 -4.963 -16.412 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.616 -5.086 -15.469 1.00 25.00 H new ATOM 142 N CYS A 11 -2.188 -1.454 -13.020 1.00 25.00 N ATOM 143 CA CYS A 11 -2.436 -0.084 -12.621 1.00 25.00 C ATOM 144 C CYS A 11 -3.522 0.465 -13.540 1.00 25.00 C ATOM 145 O CYS A 11 -3.244 1.061 -14.581 1.00 25.00 O ATOM 146 CB CYS A 11 -1.151 0.719 -12.745 1.00 25.00 C ATOM 147 SG CYS A 11 -1.148 2.293 -11.826 1.00 25.00 S ATOM 0 H CYS A 11 -1.492 -1.554 -13.759 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.765 -0.022 -11.584 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.320 0.107 -12.394 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -0.969 0.929 -13.799 1.00 25.00 H new ATOM 152 N SER A 12 -4.765 0.177 -13.194 1.00 25.00 N ATOM 153 CA SER A 12 -5.902 0.605 -14.000 1.00 25.00 C ATOM 154 C SER A 12 -6.071 2.110 -13.856 1.00 25.00 C ATOM 155 O SER A 12 -5.481 2.724 -12.970 1.00 25.00 O ATOM 156 CB SER A 12 -7.165 -0.114 -13.530 1.00 25.00 C ATOM 157 OG SER A 12 -7.439 0.198 -12.173 1.00 25.00 O ATOM 0 H SER A 12 -5.016 -0.352 -12.359 1.00 25.00 H new ATOM 0 HA SER A 12 -5.729 0.358 -15.047 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.010 0.177 -14.154 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.041 -1.191 -13.644 1.00 25.00 H new ATOM 0 HG SER A 12 -8.152 -0.386 -11.841 1.00 25.00 H new ATOM 163 N LEU A 13 -6.910 2.708 -14.692 1.00 25.00 N ATOM 164 CA LEU A 13 -7.149 4.150 -14.623 1.00 25.00 C ATOM 165 C LEU A 13 -7.668 4.575 -13.245 1.00 25.00 C ATOM 166 O LEU A 13 -7.386 5.668 -12.790 1.00 25.00 O ATOM 167 CB LEU A 13 -8.115 4.589 -15.734 1.00 25.00 C ATOM 168 CG LEU A 13 -9.580 4.126 -15.628 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.459 5.231 -15.036 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.107 3.732 -17.003 1.00 25.00 C ATOM 0 H LEU A 13 -7.434 2.225 -15.421 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.194 4.652 -14.776 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -8.109 5.678 -15.774 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.718 4.233 -16.685 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.616 3.261 -14.966 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.489 4.881 -14.971 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.099 5.487 -14.040 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.415 6.113 -15.676 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.144 3.406 -16.916 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -10.051 4.590 -17.673 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.504 2.918 -17.404 1.00 25.00 H new ATOM 182 N TYR A 14 -8.378 3.688 -12.565 1.00 25.00 N ATOM 183 CA TYR A 14 -8.910 3.984 -11.237 1.00 25.00 C ATOM 184 C TYR A 14 -7.788 4.078 -10.209 1.00 25.00 C ATOM 185 O TYR A 14 -7.797 4.929 -9.336 1.00 25.00 O ATOM 186 CB TYR A 14 -9.886 2.884 -10.829 1.00 25.00 C ATOM 187 CG TYR A 14 -10.849 2.525 -11.937 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.952 3.349 -12.236 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.657 1.356 -12.702 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.845 3.015 -13.292 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.542 1.024 -13.762 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.626 1.858 -14.045 1.00 25.00 C ATOM 193 OH TYR A 14 -13.473 1.533 -15.072 1.00 25.00 O ATOM 0 H TYR A 14 -8.601 2.754 -12.909 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.423 4.945 -11.273 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.326 1.996 -10.537 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.449 3.208 -9.954 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.122 4.245 -11.657 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.825 0.704 -12.479 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.689 3.653 -13.511 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.378 0.131 -14.346 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.174 0.699 -15.491 1.00 25.00 H new ATOM 203 N GLN A 15 -6.793 3.213 -10.348 1.00 25.00 N ATOM 204 CA GLN A 15 -5.631 3.237 -9.463 1.00 25.00 C ATOM 205 C GLN A 15 -4.829 4.499 -9.733 1.00 25.00 C ATOM 206 O GLN A 15 -4.347 5.146 -8.818 1.00 25.00 O ATOM 207 CB GLN A 15 -4.753 2.008 -9.700 1.00 25.00 C ATOM 208 CG GLN A 15 -5.418 0.702 -9.304 1.00 25.00 C ATOM 209 CD GLN A 15 -5.671 0.625 -7.810 1.00 25.00 C ATOM 210 OE1 GLN A 15 -4.797 0.908 -7.008 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.868 0.264 -7.434 1.00 25.00 N ATOM 0 H GLN A 15 -6.765 2.486 -11.063 1.00 25.00 H new ATOM 0 HA GLN A 15 -5.970 3.226 -8.427 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.482 1.963 -10.755 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.826 2.120 -9.137 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.363 0.599 -9.838 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.787 -0.133 -9.609 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.575 0.034 -8.133 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.097 0.212 -6.441 1.00 25.00 H new ATOM 220 N LEU A 16 -4.726 4.859 -11.002 1.00 25.00 N ATOM 221 CA LEU A 16 -4.024 6.075 -11.408 1.00 25.00 C ATOM 222 C LEU A 16 -4.706 7.332 -10.859 1.00 25.00 C ATOM 223 O LEU A 16 -4.032 8.265 -10.457 1.00 25.00 O ATOM 224 CB LEU A 16 -3.916 6.138 -12.936 1.00 25.00 C ATOM 225 CG LEU A 16 -2.931 5.120 -13.539 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.128 4.991 -15.032 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.485 5.523 -13.272 1.00 25.00 C ATOM 0 H LEU A 16 -5.121 4.325 -11.776 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.020 6.040 -10.985 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.903 5.971 -13.366 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.607 7.142 -13.227 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.134 4.163 -13.059 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.419 4.266 -15.431 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.145 4.656 -15.237 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.962 5.959 -15.506 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.814 4.784 -13.710 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.291 6.499 -13.718 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.314 5.575 -12.197 1.00 25.00 H new ATOM 239 N GLU A 17 -6.031 7.347 -10.800 1.00 25.00 N ATOM 240 CA GLU A 17 -6.753 8.494 -10.232 1.00 25.00 C ATOM 241 C GLU A 17 -6.384 8.748 -8.766 1.00 25.00 C ATOM 242 O GLU A 17 -6.443 9.878 -8.312 1.00 25.00 O ATOM 243 CB GLU A 17 -8.271 8.293 -10.333 1.00 25.00 C ATOM 244 CG GLU A 17 -8.830 8.536 -11.725 1.00 25.00 C ATOM 245 CD GLU A 17 -10.326 8.423 -11.775 1.00 25.00 C ATOM 246 OE1 GLU A 17 -11.054 9.324 -12.069 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.768 7.247 -11.484 1.00 25.00 O ATOM 0 H GLU A 17 -6.629 6.590 -11.133 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.454 9.362 -10.819 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.515 7.276 -10.026 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.765 8.965 -9.631 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.533 9.529 -12.063 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.392 7.818 -12.419 1.00 25.00 H new ATOM 255 N ASN A 18 -5.957 7.719 -8.047 1.00 25.00 N ATOM 256 CA ASN A 18 -5.558 7.877 -6.639 1.00 25.00 C ATOM 257 C ASN A 18 -4.284 8.720 -6.491 1.00 25.00 C ATOM 258 O ASN A 18 -4.052 9.323 -5.454 1.00 25.00 O ATOM 259 CB ASN A 18 -5.356 6.518 -5.963 1.00 25.00 C ATOM 260 CG ASN A 18 -6.624 5.703 -5.905 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.705 6.228 -5.721 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.493 4.414 -6.051 1.00 25.00 N ATOM 0 H ASN A 18 -5.875 6.767 -8.405 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.374 8.403 -6.144 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.593 5.958 -6.504 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.981 6.672 -4.951 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.314 3.810 -6.012 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.569 4.009 -6.204 1.00 25.00 H new ATOM 269 N TYR A 19 -3.440 8.718 -7.516 1.00 25.00 N ATOM 270 CA TYR A 19 -2.198 9.506 -7.507 1.00 25.00 C ATOM 271 C TYR A 19 -2.519 10.983 -7.761 1.00 25.00 C ATOM 272 O TYR A 19 -1.675 11.864 -7.583 1.00 25.00 O ATOM 273 CB TYR A 19 -1.279 9.044 -8.632 1.00 25.00 C ATOM 274 CG TYR A 19 -0.626 7.701 -8.418 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.341 6.505 -8.622 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.724 7.617 -8.028 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.717 5.247 -8.447 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.349 6.361 -7.856 1.00 25.00 C ATOM 279 CZ TYR A 19 0.624 5.191 -8.079 1.00 25.00 C ATOM 280 OH TYR A 19 1.231 3.976 -7.926 1.00 25.00 O ATOM 0 H TYR A 19 -3.588 8.180 -8.370 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.718 9.373 -6.538 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.854 9.007 -9.557 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.498 9.792 -8.772 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.379 6.548 -8.916 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.288 8.522 -7.858 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.278 4.336 -8.598 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.384 6.308 -7.553 1.00 25.00 H new ATOM 0 HH TYR A 19 0.782 3.313 -8.491 1.00 25.00 H new ATOM 290 N CYS A 20 -3.719 11.241 -8.255 1.00 25.00 N ATOM 291 CA CYS A 20 -4.125 12.585 -8.632 1.00 25.00 C ATOM 292 C CYS A 20 -4.626 13.329 -7.395 1.00 25.00 C ATOM 293 O CYS A 20 -5.636 12.967 -6.801 1.00 25.00 O ATOM 294 CB CYS A 20 -5.234 12.508 -9.689 1.00 25.00 C ATOM 295 SG CYS A 20 -5.079 13.745 -11.011 1.00 25.00 S ATOM 0 H CYS A 20 -4.435 10.530 -8.405 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.274 13.123 -9.051 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.230 11.513 -10.134 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -6.199 12.634 -9.198 1.00 25.00 H new ATOM 300 N ASN A 21 -3.898 14.384 -6.996 1.00 25.00 N ATOM 301 CA ASN A 21 -4.210 15.240 -5.821 1.00 25.00 C ATOM 302 C ASN A 21 -4.131 14.531 -4.460 1.00 25.00 C ATOM 303 O ASN A 21 -3.448 14.959 -3.557 1.00 25.00 O ATOM 304 CB ASN A 21 -5.533 16.021 -5.994 1.00 25.00 C ATOM 305 CG ASN A 21 -5.936 16.691 -4.707 1.00 25.00 C ATOM 306 OD1 ASN A 21 -6.720 16.217 -3.929 1.00 25.00 O ATOM 307 ND2 ASN A 21 -5.399 17.878 -4.471 1.00 25.00 N ATOM 308 OXT ASN A 21 -4.831 13.438 -4.340 1.00 25.00 O ATOM 0 H ASN A 21 -3.054 14.679 -7.487 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.398 15.967 -5.799 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -5.418 16.770 -6.777 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.321 15.341 -6.317 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -5.650 18.393 -3.627 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -4.734 18.278 -5.133 1.00 25.00 H new ATOM 317 N PHE B 1 -8.665 3.390 -22.427 1.00 25.00 N ATOM 318 CA PHE B 1 -7.440 3.112 -21.624 1.00 25.00 C ATOM 319 C PHE B 1 -7.032 1.663 -21.789 1.00 25.00 C ATOM 320 O PHE B 1 -7.895 0.817 -21.956 1.00 25.00 O ATOM 321 CB PHE B 1 -7.717 3.412 -20.144 1.00 25.00 C ATOM 322 CG PHE B 1 -6.519 3.221 -19.254 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.545 4.233 -19.145 1.00 25.00 C ATOM 324 CD2 PHE B 1 -6.349 2.025 -18.525 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.406 4.054 -18.327 1.00 25.00 C ATOM 326 CE2 PHE B 1 -5.211 1.838 -17.703 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.237 2.851 -17.611 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.415 3.975 -23.250 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.078 2.493 -22.753 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.358 3.896 -21.839 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.628 3.749 -21.975 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.068 4.440 -20.050 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.524 2.767 -19.796 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.670 5.156 -19.692 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -7.093 1.245 -18.594 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.666 4.837 -18.251 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -5.090 0.920 -17.147 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.363 2.707 -16.994 1.00 25.00 H new ATOM 339 N VAL B 2 -5.736 1.368 -21.757 1.00 25.00 N ATOM 340 CA VAL B 2 -5.251 -0.009 -21.899 1.00 25.00 C ATOM 341 C VAL B 2 -4.550 -0.401 -20.608 1.00 25.00 C ATOM 342 O VAL B 2 -3.564 0.225 -20.217 1.00 25.00 O ATOM 343 CB VAL B 2 -4.256 -0.150 -23.093 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.771 -1.603 -23.235 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.926 0.302 -24.404 1.00 25.00 C ATOM 0 H VAL B 2 -4.999 2.062 -21.634 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.100 -0.662 -22.099 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.395 0.487 -22.890 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -3.079 -1.675 -24.074 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.265 -1.909 -22.319 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -4.625 -2.256 -23.412 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -4.220 0.198 -25.228 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.802 -0.317 -24.597 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.230 1.345 -24.316 1.00 25.00 H new ATOM 355 N ASN B 3 -5.072 -1.418 -19.935 1.00 25.00 N ATOM 356 CA ASN B 3 -4.476 -1.887 -18.693 1.00 25.00 C ATOM 357 C ASN B 3 -3.117 -2.477 -18.951 1.00 25.00 C ATOM 358 O ASN B 3 -2.944 -3.292 -19.848 1.00 25.00 O ATOM 359 CB ASN B 3 -5.307 -2.989 -18.059 1.00 25.00 C ATOM 360 CG ASN B 3 -6.548 -2.465 -17.380 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.548 -1.384 -16.808 1.00 25.00 O ATOM 362 ND2 ASN B 3 -7.612 -3.216 -17.447 1.00 25.00 N ATOM 0 H ASN B 3 -5.903 -1.932 -20.227 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.418 -1.022 -18.032 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -5.594 -3.709 -18.826 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.698 -3.524 -17.331 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.482 -2.907 -17.014 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.574 -4.112 -17.933 1.00 25.00 H new ATOM 369 N GLN B 4 -2.172 -2.118 -18.106 1.00 25.00 N ATOM 370 CA GLN B 4 -0.844 -2.666 -18.156 1.00 25.00 C ATOM 371 C GLN B 4 -0.268 -2.394 -16.787 1.00 25.00 C ATOM 372 O GLN B 4 -0.733 -1.508 -16.063 1.00 25.00 O ATOM 373 CB GLN B 4 -0.017 -1.979 -19.263 1.00 25.00 C ATOM 374 CG GLN B 4 0.109 -0.463 -19.102 1.00 25.00 C ATOM 375 CD GLN B 4 0.646 0.220 -20.345 1.00 25.00 C ATOM 376 OE1 GLN B 4 1.817 0.587 -20.422 1.00 25.00 O ATOM 377 NE2 GLN B 4 -0.215 0.424 -21.308 1.00 25.00 N ATOM 0 H GLN B 4 -2.311 -1.433 -17.363 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.837 -3.730 -18.393 1.00 25.00 H new ATOM 0 HB2 GLN B 4 0.982 -2.416 -19.279 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -0.474 -2.194 -20.229 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.868 -0.046 -18.858 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.767 -0.246 -18.261 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -1.178 0.105 -21.207 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.077 0.903 -22.160 1.00 25.00 H new ATOM 386 N HIS B 5 0.744 -3.151 -16.441 1.00 25.00 N ATOM 387 CA HIS B 5 1.554 -2.850 -15.266 1.00 25.00 C ATOM 388 C HIS B 5 2.311 -1.564 -15.607 1.00 25.00 C ATOM 389 O HIS B 5 2.715 -1.380 -16.754 1.00 25.00 O ATOM 390 CB HIS B 5 2.523 -3.995 -14.975 1.00 25.00 C ATOM 391 CG HIS B 5 1.842 -5.315 -14.781 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.779 -5.499 -13.920 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.052 -6.534 -15.323 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.400 -6.772 -13.960 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.160 -7.410 -14.798 1.00 25.00 N ATOM 0 H HIS B 5 1.034 -3.985 -16.952 1.00 25.00 H new ATOM 0 HA HIS B 5 0.942 -2.727 -14.372 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.233 -4.078 -15.798 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.098 -3.756 -14.080 1.00 25.00 H new ATOM 0 HD2 HIS B 5 2.808 -6.773 -16.056 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.408 -7.205 -13.389 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.097 -8.403 -15.023 1.00 25.00 H new ATOM 404 N LEU B 6 2.458 -0.664 -14.649 1.00 25.00 N ATOM 405 CA LEU B 6 3.079 0.639 -14.893 1.00 25.00 C ATOM 406 C LEU B 6 4.096 0.945 -13.813 1.00 25.00 C ATOM 407 O LEU B 6 3.762 1.025 -12.637 1.00 25.00 O ATOM 408 CB LEU B 6 2.016 1.740 -14.901 1.00 25.00 C ATOM 409 CG LEU B 6 1.079 1.790 -16.117 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.037 2.774 -15.869 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.844 2.203 -17.375 1.00 25.00 C ATOM 0 H LEU B 6 2.155 -0.808 -13.686 1.00 25.00 H new ATOM 0 HA LEU B 6 3.575 0.604 -15.863 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.405 1.628 -14.006 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.523 2.702 -14.823 1.00 25.00 H new ATOM 0 HG LEU B 6 0.664 0.793 -16.266 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.696 2.803 -16.737 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.605 2.466 -14.991 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.383 3.765 -15.700 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.160 2.232 -18.224 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.281 3.191 -17.227 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.637 1.481 -17.572 1.00 25.00 H new ATOM 423 N CYS B 7 5.344 1.117 -14.216 1.00 25.00 N ATOM 424 CA CYS B 7 6.423 1.360 -13.271 1.00 25.00 C ATOM 425 C CYS B 7 7.393 2.362 -13.880 1.00 25.00 C ATOM 426 O CYS B 7 7.443 2.506 -15.103 1.00 25.00 O ATOM 427 CB CYS B 7 7.134 0.037 -12.977 1.00 25.00 C ATOM 428 SG CYS B 7 7.896 -0.050 -11.328 1.00 25.00 S ATOM 0 H CYS B 7 5.636 1.093 -15.193 1.00 25.00 H new ATOM 0 HA CYS B 7 6.031 1.766 -12.338 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.417 -0.778 -13.077 1.00 25.00 H new ATOM 0 HB3 CYS B 7 7.905 -0.123 -13.730 1.00 25.00 H new ATOM 433 N GLY B 8 8.148 3.059 -13.044 1.00 25.00 N ATOM 434 CA GLY B 8 9.102 4.036 -13.545 1.00 25.00 C ATOM 435 C GLY B 8 8.421 5.140 -14.329 1.00 25.00 C ATOM 436 O GLY B 8 7.302 5.545 -14.015 1.00 25.00 O ATOM 0 H GLY B 8 8.120 2.968 -12.028 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.651 4.470 -12.709 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.833 3.537 -14.181 1.00 25.00 H new ATOM 440 N SER B 9 9.074 5.598 -15.387 1.00 25.00 N ATOM 441 CA SER B 9 8.538 6.654 -16.240 1.00 25.00 C ATOM 442 C SER B 9 7.191 6.300 -16.871 1.00 25.00 C ATOM 443 O SER B 9 6.386 7.180 -17.130 1.00 25.00 O ATOM 444 CB SER B 9 9.548 6.943 -17.344 1.00 25.00 C ATOM 445 OG SER B 9 10.830 6.486 -16.939 1.00 25.00 O ATOM 0 H SER B 9 9.987 5.251 -15.680 1.00 25.00 H new ATOM 0 HA SER B 9 8.368 7.527 -15.610 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.247 6.447 -18.267 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.580 8.012 -17.553 1.00 25.00 H new ATOM 0 HG SER B 9 11.481 6.669 -17.648 1.00 25.00 H new ATOM 451 N HIS B 10 6.929 5.014 -17.087 1.00 25.00 N ATOM 452 CA HIS B 10 5.653 4.590 -17.679 1.00 25.00 C ATOM 453 C HIS B 10 4.481 5.012 -16.802 1.00 25.00 C ATOM 454 O HIS B 10 3.430 5.387 -17.305 1.00 25.00 O ATOM 455 CB HIS B 10 5.624 3.068 -17.862 1.00 25.00 C ATOM 456 CG HIS B 10 5.660 2.636 -19.294 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.519 2.303 -20.038 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.696 2.450 -20.150 1.00 25.00 C ATOM 459 CE1 HIS B 10 4.897 1.955 -21.261 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.199 2.039 -21.349 1.00 25.00 N ATOM 0 H HIS B 10 7.570 4.252 -16.866 1.00 25.00 H new ATOM 0 HA HIS B 10 5.562 5.073 -18.652 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.474 2.631 -17.338 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.723 2.671 -17.394 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.740 2.602 -19.919 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.234 1.651 -22.058 1.00 25.00 H new ATOM 0 HE2 HIS B 10 6.752 1.831 -22.180 1.00 25.00 H new ATOM 469 N LEU B 11 4.672 4.965 -15.491 1.00 25.00 N ATOM 470 CA LEU B 11 3.621 5.347 -14.550 1.00 25.00 C ATOM 471 C LEU B 11 3.332 6.836 -14.681 1.00 25.00 C ATOM 472 O LEU B 11 2.184 7.254 -14.742 1.00 25.00 O ATOM 473 CB LEU B 11 4.070 5.017 -13.118 1.00 25.00 C ATOM 474 CG LEU B 11 3.061 5.277 -11.987 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.842 4.386 -12.116 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.743 5.019 -10.647 1.00 25.00 C ATOM 0 H LEU B 11 5.543 4.667 -15.052 1.00 25.00 H new ATOM 0 HA LEU B 11 2.711 4.791 -14.774 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.349 3.964 -13.086 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.971 5.592 -12.906 1.00 25.00 H new ATOM 0 HG LEU B 11 2.727 6.313 -12.052 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.150 4.596 -11.301 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.349 4.579 -13.069 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.149 3.341 -12.071 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.036 5.201 -9.838 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.084 3.985 -10.606 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.597 5.687 -10.539 1.00 25.00 H new ATOM 488 N VAL B 12 4.391 7.624 -14.765 1.00 25.00 N ATOM 489 CA VAL B 12 4.277 9.077 -14.877 1.00 25.00 C ATOM 490 C VAL B 12 3.599 9.467 -16.193 1.00 25.00 C ATOM 491 O VAL B 12 2.725 10.324 -16.225 1.00 25.00 O ATOM 492 CB VAL B 12 5.695 9.725 -14.796 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.612 11.243 -14.876 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.394 9.304 -13.489 1.00 25.00 C ATOM 0 H VAL B 12 5.352 7.281 -14.758 1.00 25.00 H new ATOM 0 HA VAL B 12 3.664 9.442 -14.053 1.00 25.00 H new ATOM 0 HB VAL B 12 6.277 9.372 -15.647 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.615 11.666 -14.817 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.151 11.533 -15.820 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.011 11.619 -14.048 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.382 9.761 -13.442 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.800 9.634 -12.636 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.494 8.219 -13.463 1.00 25.00 H new ATOM 504 N GLU B 13 3.974 8.796 -17.272 1.00 25.00 N ATOM 505 CA GLU B 13 3.404 9.075 -18.590 1.00 25.00 C ATOM 506 C GLU B 13 1.906 8.779 -18.616 1.00 25.00 C ATOM 507 O GLU B 13 1.139 9.464 -19.283 1.00 25.00 O ATOM 508 CB GLU B 13 4.108 8.221 -19.647 1.00 25.00 C ATOM 509 CG GLU B 13 5.539 8.673 -19.938 1.00 25.00 C ATOM 510 CD GLU B 13 6.288 7.695 -20.801 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.271 6.499 -20.640 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.976 8.255 -21.731 1.00 25.00 O ATOM 0 H GLU B 13 4.672 8.052 -17.265 1.00 25.00 H new ATOM 0 HA GLU B 13 3.551 10.133 -18.807 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.123 7.183 -19.314 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.530 8.251 -20.571 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.516 9.645 -20.431 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.073 8.806 -18.997 1.00 25.00 H new ATOM 520 N ALA B 14 1.491 7.764 -17.875 1.00 25.00 N ATOM 521 CA ALA B 14 0.090 7.380 -17.838 1.00 25.00 C ATOM 522 C ALA B 14 -0.716 8.367 -17.002 1.00 25.00 C ATOM 523 O ALA B 14 -1.881 8.623 -17.287 1.00 25.00 O ATOM 524 CB ALA B 14 -0.036 5.990 -17.269 1.00 25.00 C ATOM 0 H ALA B 14 2.103 7.193 -17.292 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.306 7.392 -18.853 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.087 5.702 -17.241 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.516 5.289 -17.895 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.372 5.972 -16.258 1.00 25.00 H new ATOM 530 N LEU B 15 -0.097 8.924 -15.974 1.00 25.00 N ATOM 531 CA LEU B 15 -0.781 9.873 -15.104 1.00 25.00 C ATOM 532 C LEU B 15 -1.155 11.149 -15.845 1.00 25.00 C ATOM 533 O LEU B 15 -2.208 11.721 -15.580 1.00 25.00 O ATOM 534 CB LEU B 15 0.082 10.202 -13.881 1.00 25.00 C ATOM 535 CG LEU B 15 0.099 9.123 -12.789 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.154 9.422 -11.729 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.263 9.020 -12.141 1.00 25.00 C ATOM 0 H LEU B 15 0.873 8.738 -15.720 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.705 9.401 -14.769 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.105 10.377 -14.214 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.275 11.134 -13.444 1.00 25.00 H new ATOM 0 HG LEU B 15 0.351 8.173 -13.261 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.140 8.639 -10.971 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.139 9.458 -12.195 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.939 10.383 -11.262 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.241 8.252 -11.368 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.526 9.978 -11.693 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.005 8.755 -12.894 1.00 25.00 H new ATOM 549 N TYR B 16 -0.363 11.541 -16.833 1.00 25.00 N ATOM 550 CA TYR B 16 -0.711 12.706 -17.657 1.00 25.00 C ATOM 551 C TYR B 16 -2.024 12.470 -18.389 1.00 25.00 C ATOM 552 O TYR B 16 -2.806 13.387 -18.572 1.00 25.00 O ATOM 553 CB TYR B 16 0.377 13.004 -18.695 1.00 25.00 C ATOM 554 CG TYR B 16 1.587 13.709 -18.130 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.532 15.083 -17.802 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.800 13.023 -17.932 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.668 15.750 -17.271 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.939 13.691 -17.412 1.00 25.00 C ATOM 559 CZ TYR B 16 3.859 15.045 -17.081 1.00 25.00 C ATOM 560 OH TYR B 16 4.963 15.678 -16.570 1.00 25.00 O ATOM 0 H TYR B 16 0.512 11.083 -17.086 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.806 13.557 -16.983 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.695 12.067 -19.152 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.050 13.617 -19.489 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.615 15.632 -17.957 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.865 11.974 -18.179 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.611 16.798 -17.015 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.865 13.153 -17.273 1.00 25.00 H new ATOM 0 HH TYR B 16 5.704 15.040 -16.503 1.00 25.00 H new ATOM 570 N LEU B 17 -2.275 11.238 -18.803 1.00 25.00 N ATOM 571 CA LEU B 17 -3.506 10.924 -19.519 1.00 25.00 C ATOM 572 C LEU B 17 -4.726 10.952 -18.609 1.00 25.00 C ATOM 573 O LEU B 17 -5.795 11.401 -18.998 1.00 25.00 O ATOM 574 CB LEU B 17 -3.430 9.525 -20.127 1.00 25.00 C ATOM 575 CG LEU B 17 -2.273 9.218 -21.089 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.275 7.718 -21.406 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.379 10.028 -22.380 1.00 25.00 C ATOM 0 H LEU B 17 -1.651 10.444 -18.659 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.609 11.687 -20.291 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.382 8.807 -19.308 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.364 9.341 -20.658 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.337 9.500 -20.606 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.457 7.489 -22.089 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.147 7.151 -20.484 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.222 7.446 -21.871 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.542 9.782 -23.034 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.315 9.789 -22.884 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.355 11.092 -22.145 1.00 25.00 H new ATOM 589 N VAL B 18 -4.574 10.391 -17.418 1.00 25.00 N ATOM 590 CA VAL B 18 -5.705 10.211 -16.505 1.00 25.00 C ATOM 591 C VAL B 18 -6.053 11.512 -15.794 1.00 25.00 C ATOM 592 O VAL B 18 -7.223 11.870 -15.658 1.00 25.00 O ATOM 593 CB VAL B 18 -5.388 9.087 -15.477 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.552 8.875 -14.504 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.100 7.776 -16.228 1.00 25.00 C ATOM 0 H VAL B 18 -3.682 10.052 -17.057 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.575 9.915 -17.092 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.515 9.389 -14.899 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.298 8.083 -13.799 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.743 9.799 -13.958 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.445 8.592 -15.061 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.878 6.987 -15.510 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.973 7.495 -16.817 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.245 7.916 -16.890 1.00 25.00 H new ATOM 605 N CYS B 19 -5.039 12.246 -15.370 1.00 25.00 N ATOM 606 CA CYS B 19 -5.268 13.530 -14.725 1.00 25.00 C ATOM 607 C CYS B 19 -5.522 14.611 -15.769 1.00 25.00 C ATOM 608 O CYS B 19 -6.113 15.656 -15.460 1.00 25.00 O ATOM 609 CB CYS B 19 -4.071 13.901 -13.860 1.00 25.00 C ATOM 610 SG CYS B 19 -3.919 12.822 -12.400 1.00 25.00 S ATOM 0 H CYS B 19 -4.058 11.980 -15.459 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.150 13.450 -14.089 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.160 13.835 -14.455 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.166 14.937 -13.536 1.00 25.00 H new ATOM 615 N GLY B 20 -5.108 14.373 -17.003 1.00 25.00 N ATOM 616 CA GLY B 20 -5.293 15.371 -18.038 1.00 25.00 C ATOM 617 C GLY B 20 -4.569 16.658 -17.690 1.00 25.00 C ATOM 618 O GLY B 20 -3.508 16.659 -17.065 1.00 25.00 O ATOM 0 H GLY B 20 -4.650 13.514 -17.307 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.922 14.987 -18.988 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.356 15.572 -18.168 1.00 25.00 H new ATOM 622 N GLU B 21 -5.175 17.771 -18.072 1.00 25.00 N ATOM 623 CA GLU B 21 -4.597 19.095 -17.857 1.00 25.00 C ATOM 624 C GLU B 21 -4.444 19.499 -16.377 1.00 25.00 C ATOM 625 O GLU B 21 -3.693 20.417 -16.070 1.00 25.00 O ATOM 626 CB GLU B 21 -5.478 20.126 -18.579 1.00 25.00 C ATOM 627 CG GLU B 21 -4.806 21.477 -18.844 1.00 25.00 C ATOM 628 CD GLU B 21 -5.711 22.439 -19.559 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.809 22.153 -19.944 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.194 23.616 -19.711 1.00 25.00 O ATOM 0 H GLU B 21 -6.081 17.786 -18.540 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.583 19.064 -18.256 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.800 19.704 -19.531 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -6.376 20.294 -17.985 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.492 21.915 -17.897 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -3.905 21.321 -19.438 1.00 25.00 H new ATOM 638 N ARG B 22 -5.149 18.841 -15.458 1.00 25.00 N ATOM 639 CA ARG B 22 -5.100 19.250 -14.048 1.00 25.00 C ATOM 640 C ARG B 22 -3.755 18.946 -13.376 1.00 25.00 C ATOM 641 O ARG B 22 -3.436 19.516 -12.337 1.00 25.00 O ATOM 642 CB ARG B 22 -6.268 18.629 -13.272 1.00 25.00 C ATOM 643 CG ARG B 22 -5.922 17.399 -12.448 1.00 25.00 C ATOM 644 CD ARG B 22 -7.174 16.675 -12.029 1.00 25.00 C ATOM 645 NE ARG B 22 -7.673 15.840 -13.128 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.662 14.960 -13.044 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.332 14.762 -11.937 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.975 14.259 -14.097 1.00 25.00 N ATOM 0 H ARG B 22 -5.749 18.040 -15.653 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.201 20.335 -14.029 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.684 19.386 -12.607 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -7.052 18.362 -13.981 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.286 16.731 -13.030 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.353 17.693 -11.566 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -6.969 16.055 -11.157 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.937 17.395 -11.735 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.220 15.946 -14.036 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.100 15.294 -11.098 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.086 14.076 -11.913 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.462 14.391 -14.969 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.733 13.578 -14.050 1.00 25.00 H new ATOM 662 N GLY B 23 -2.968 18.068 -13.982 1.00 25.00 N ATOM 663 CA GLY B 23 -1.667 17.724 -13.431 1.00 25.00 C ATOM 664 C GLY B 23 -1.749 16.744 -12.272 1.00 25.00 C ATOM 665 O GLY B 23 -2.828 16.303 -11.888 1.00 25.00 O ATOM 0 H GLY B 23 -3.206 17.585 -14.848 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.048 17.295 -14.219 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.170 18.634 -13.095 1.00 25.00 H new ATOM 669 N PHE B 24 -0.591 16.377 -11.743 1.00 25.00 N ATOM 670 CA PHE B 24 -0.477 15.400 -10.661 1.00 25.00 C ATOM 671 C PHE B 24 0.917 15.575 -10.085 1.00 25.00 C ATOM 672 O PHE B 24 1.703 16.362 -10.611 1.00 25.00 O ATOM 673 CB PHE B 24 -0.625 13.975 -11.203 1.00 25.00 C ATOM 674 CG PHE B 24 0.411 13.612 -12.223 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.207 13.913 -13.578 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.604 12.978 -11.836 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.185 13.598 -14.538 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.592 12.657 -12.788 1.00 25.00 C ATOM 679 CZ PHE B 24 2.382 12.975 -14.146 1.00 25.00 C ATOM 0 H PHE B 24 0.306 16.750 -12.053 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.255 15.554 -9.913 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.568 13.271 -10.373 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.614 13.865 -11.647 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.711 14.392 -13.887 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.765 12.734 -10.796 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.016 13.835 -15.578 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.505 12.170 -12.479 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.138 12.741 -14.881 1.00 25.00 H new ATOM 689 N PHE B 25 1.248 14.798 -9.065 1.00 25.00 N ATOM 690 CA PHE B 25 2.595 14.782 -8.512 1.00 25.00 C ATOM 691 C PHE B 25 2.969 13.328 -8.266 1.00 25.00 C ATOM 692 O PHE B 25 2.120 12.442 -8.322 1.00 25.00 O ATOM 693 CB PHE B 25 2.663 15.592 -7.211 1.00 25.00 C ATOM 694 CG PHE B 25 1.711 15.113 -6.146 1.00 25.00 C ATOM 695 CD1 PHE B 25 2.069 14.059 -5.281 1.00 25.00 C ATOM 696 CD2 PHE B 25 0.453 15.725 -5.994 1.00 25.00 C ATOM 697 CE1 PHE B 25 1.173 13.611 -4.280 1.00 25.00 C ATOM 698 CE2 PHE B 25 -0.443 15.292 -4.991 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.085 14.230 -4.137 1.00 25.00 C ATOM 0 H PHE B 25 0.597 14.165 -8.600 1.00 25.00 H new ATOM 0 HA PHE B 25 3.296 15.242 -9.208 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.680 15.551 -6.821 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.449 16.637 -7.433 1.00 25.00 H new ATOM 0 HD1 PHE B 25 3.036 13.589 -5.383 1.00 25.00 H new ATOM 0 HD2 PHE B 25 0.169 16.534 -6.651 1.00 25.00 H new ATOM 0 HE1 PHE B 25 1.453 12.797 -3.628 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -1.402 15.775 -4.879 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.772 13.892 -3.376 1.00 25.00 H new ATOM 709 N TYR B 26 4.238 13.088 -7.985 1.00 25.00 N ATOM 710 CA TYR B 26 4.733 11.755 -7.680 1.00 25.00 C ATOM 711 C TYR B 26 5.779 11.957 -6.597 1.00 25.00 C ATOM 712 O TYR B 26 6.391 13.017 -6.541 1.00 25.00 O ATOM 713 CB TYR B 26 5.347 11.107 -8.926 1.00 25.00 C ATOM 714 CG TYR B 26 5.963 9.762 -8.629 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.154 8.638 -8.368 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.364 9.606 -8.580 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.733 7.384 -8.050 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.945 8.354 -8.263 1.00 25.00 C ATOM 719 CZ TYR B 26 7.125 7.257 -7.994 1.00 25.00 C ATOM 720 OH TYR B 26 7.698 6.054 -7.678 1.00 25.00 O ATOM 0 H TYR B 26 4.956 13.812 -7.962 1.00 25.00 H new ATOM 0 HA TYR B 26 3.936 11.088 -7.350 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.577 10.991 -9.689 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.108 11.769 -9.339 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.079 8.733 -8.411 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.002 10.452 -8.787 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.102 6.530 -7.852 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.019 8.248 -8.229 1.00 25.00 H new ATOM 0 HH TYR B 26 8.674 6.144 -7.686 1.00 25.00 H new