USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 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 Set 1.1: B 4 GLN : amide:sc= 0.676 K(o=1.4,f=-1.4) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.768 K(o=1.4,f=-4.5!) USER MOD Single : A 5 GLN : amide:sc=-0.00342 X(o=-0.0034,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00399 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 K(o=0,f=-1.8!) USER MOD Single : A 18 ASN : amide:sc= 0.546 K(o=0.55,f=0) USER MOD Single : A 19 TYR OH : rot 15:sc= 0.874 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : B 1 PHE N :NH3+ -95:sc= 0.0864 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0179 K(o=-0.018,f=-1.4!) USER MOD Single : B 5 HIS : no HD1:sc= -3.17! C(o=-3.2!,f=-6.7!) USER MOD Single : B 9 SER OG : rot 83:sc= 0.165 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.758 3.038 -5.489 1.00 25.00 N ATOM 30 CA VAL A 3 3.696 2.877 -6.599 1.00 25.00 C ATOM 31 C VAL A 3 4.049 1.403 -6.819 1.00 25.00 C ATOM 32 O VAL A 3 4.126 0.949 -7.952 1.00 25.00 O ATOM 33 CB VAL A 3 4.974 3.764 -6.396 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.649 3.493 -5.034 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.970 3.563 -7.544 1.00 25.00 C ATOM 0 HA VAL A 3 3.204 3.227 -7.507 1.00 25.00 H new ATOM 0 HB VAL A 3 4.649 4.804 -6.401 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.530 4.127 -4.932 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.947 3.715 -4.230 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.947 2.446 -4.977 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.847 4.189 -7.379 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.273 2.517 -7.583 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.499 3.840 -8.487 1.00 25.00 H new ATOM 45 N GLU A 4 4.198 0.635 -5.749 1.00 25.00 N ATOM 46 CA GLU A 4 4.528 -0.773 -5.876 1.00 25.00 C ATOM 47 C GLU A 4 3.361 -1.535 -6.485 1.00 25.00 C ATOM 48 O GLU A 4 3.554 -2.442 -7.282 1.00 25.00 O ATOM 49 CB GLU A 4 4.871 -1.352 -4.501 1.00 25.00 C ATOM 50 CG GLU A 4 5.443 -2.758 -4.561 1.00 25.00 C ATOM 51 CD GLU A 4 6.793 -2.797 -5.224 1.00 25.00 C ATOM 52 OE1 GLU A 4 7.583 -1.894 -5.166 1.00 25.00 O ATOM 53 OE2 GLU A 4 7.013 -3.886 -5.891 1.00 25.00 O ATOM 0 H GLU A 4 4.096 0.963 -4.789 1.00 25.00 H new ATOM 0 HA GLU A 4 5.392 -0.875 -6.532 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.590 -0.697 -4.009 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.972 -1.360 -3.884 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.525 -3.158 -3.550 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.755 -3.405 -5.105 1.00 25.00 H new ATOM 61 N GLN A 5 2.150 -1.150 -6.109 1.00 25.00 N ATOM 62 CA GLN A 5 0.946 -1.815 -6.600 1.00 25.00 C ATOM 63 C GLN A 5 0.828 -1.671 -8.117 1.00 25.00 C ATOM 64 O GLN A 5 0.525 -2.635 -8.808 1.00 25.00 O ATOM 65 CB GLN A 5 -0.292 -1.233 -5.905 1.00 25.00 C ATOM 66 CG GLN A 5 -0.343 -1.554 -4.401 1.00 25.00 C ATOM 67 CD GLN A 5 -1.110 -0.520 -3.596 1.00 25.00 C ATOM 68 OE1 GLN A 5 -0.612 -0.010 -2.593 1.00 25.00 O ATOM 69 NE2 GLN A 5 -2.303 -0.197 -4.025 1.00 25.00 N ATOM 0 H GLN A 5 1.972 -0.380 -5.465 1.00 25.00 H new ATOM 0 HA GLN A 5 1.014 -2.878 -6.367 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.303 -0.152 -6.041 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.189 -1.624 -6.385 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.805 -2.531 -4.260 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.674 -1.624 -4.016 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.682 -0.642 -4.861 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.854 0.500 -3.524 1.00 25.00 H new ATOM 78 N CYS A 6 1.115 -0.487 -8.640 1.00 25.00 N ATOM 79 CA CYS A 6 1.046 -0.270 -10.085 1.00 25.00 C ATOM 80 C CYS A 6 2.271 -0.826 -10.810 1.00 25.00 C ATOM 81 O CYS A 6 2.218 -1.114 -12.000 1.00 25.00 O ATOM 82 CB CYS A 6 0.899 1.222 -10.386 1.00 25.00 C ATOM 83 SG CYS A 6 -0.521 1.999 -9.543 1.00 25.00 S ATOM 0 H CYS A 6 1.395 0.330 -8.097 1.00 25.00 H new ATOM 0 HA CYS A 6 0.172 -0.808 -10.452 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.813 1.736 -10.089 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.792 1.358 -11.462 1.00 25.00 H new ATOM 88 N CYS A 7 3.368 -0.982 -10.085 1.00 25.00 N ATOM 89 CA CYS A 7 4.589 -1.525 -10.662 1.00 25.00 C ATOM 90 C CYS A 7 4.459 -3.033 -10.882 1.00 25.00 C ATOM 91 O CYS A 7 4.760 -3.538 -11.959 1.00 25.00 O ATOM 92 CB CYS A 7 5.778 -1.240 -9.733 1.00 25.00 C ATOM 93 SG CYS A 7 7.410 -1.617 -10.452 1.00 25.00 S ATOM 0 H CYS A 7 3.438 -0.741 -9.096 1.00 25.00 H new ATOM 0 HA CYS A 7 4.757 -1.045 -11.626 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.755 -0.188 -9.448 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.655 -1.821 -8.819 1.00 25.00 H new ATOM 98 N THR A 8 4.027 -3.751 -9.852 1.00 25.00 N ATOM 99 CA THR A 8 3.965 -5.214 -9.911 1.00 25.00 C ATOM 100 C THR A 8 2.646 -5.741 -10.475 1.00 25.00 C ATOM 101 O THR A 8 2.587 -6.864 -10.972 1.00 25.00 O ATOM 102 CB THR A 8 4.232 -5.846 -8.513 1.00 25.00 C ATOM 103 OG1 THR A 8 4.568 -7.225 -8.667 1.00 25.00 O ATOM 104 CG2 THR A 8 3.023 -5.756 -7.589 1.00 25.00 C ATOM 0 H THR A 8 3.715 -3.350 -8.968 1.00 25.00 H new ATOM 0 HA THR A 8 4.753 -5.515 -10.601 1.00 25.00 H new ATOM 0 HB THR A 8 5.051 -5.283 -8.065 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.737 -7.621 -7.787 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.264 -6.211 -6.629 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.758 -4.710 -7.438 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.181 -6.282 -8.039 1.00 25.00 H new ATOM 112 N SER A 9 1.595 -4.932 -10.425 1.00 25.00 N ATOM 113 CA SER A 9 0.288 -5.339 -10.932 1.00 25.00 C ATOM 114 C SER A 9 -0.293 -4.202 -11.756 1.00 25.00 C ATOM 115 O SER A 9 0.433 -3.293 -12.116 1.00 25.00 O ATOM 116 CB SER A 9 -0.649 -5.723 -9.782 1.00 25.00 C ATOM 117 OG SER A 9 -0.106 -6.798 -9.038 1.00 25.00 O ATOM 0 H SER A 9 1.621 -3.989 -10.038 1.00 25.00 H new ATOM 0 HA SER A 9 0.400 -6.221 -11.563 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.805 -4.864 -9.130 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.625 -6.004 -10.178 1.00 25.00 H new ATOM 0 HG SER A 9 -0.715 -7.030 -8.306 1.00 25.00 H new ATOM 123 N ILE A 10 -1.531 -4.324 -12.204 1.00 25.00 N ATOM 124 CA ILE A 10 -2.070 -3.380 -13.180 1.00 25.00 C ATOM 125 C ILE A 10 -3.075 -2.433 -12.548 1.00 25.00 C ATOM 126 O ILE A 10 -4.203 -2.810 -12.244 1.00 25.00 O ATOM 127 CB ILE A 10 -2.692 -4.117 -14.393 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.605 -5.028 -14.999 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.212 -3.095 -15.429 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.957 -5.770 -16.250 1.00 25.00 C ATOM 0 H ILE A 10 -2.179 -5.057 -11.914 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.235 -2.781 -13.543 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.544 -4.722 -14.082 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -0.727 -4.416 -15.204 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -1.315 -5.758 -14.243 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.647 -3.625 -16.276 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.971 -2.464 -14.968 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.385 -2.474 -15.775 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.105 -6.371 -16.568 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.810 -6.421 -16.059 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -2.212 -5.059 -17.035 1.00 25.00 H new ATOM 142 N CYS A 11 -2.657 -1.188 -12.382 1.00 25.00 N ATOM 143 CA CYS A 11 -3.555 -0.145 -11.919 1.00 25.00 C ATOM 144 C CYS A 11 -4.365 0.334 -13.111 1.00 25.00 C ATOM 145 O CYS A 11 -3.811 0.837 -14.091 1.00 25.00 O ATOM 146 CB CYS A 11 -2.772 1.029 -11.335 1.00 25.00 C ATOM 147 SG CYS A 11 -2.031 0.654 -9.718 1.00 25.00 S ATOM 0 H CYS A 11 -1.702 -0.877 -12.561 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.203 -0.542 -11.137 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.984 1.316 -12.032 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.436 1.887 -11.234 1.00 25.00 H new ATOM 152 N SER A 12 -5.675 0.189 -13.022 1.00 25.00 N ATOM 153 CA SER A 12 -6.568 0.706 -14.047 1.00 25.00 C ATOM 154 C SER A 12 -6.602 2.219 -13.880 1.00 25.00 C ATOM 155 O SER A 12 -6.138 2.741 -12.864 1.00 25.00 O ATOM 156 CB SER A 12 -7.965 0.117 -13.860 1.00 25.00 C ATOM 157 OG SER A 12 -8.456 0.421 -12.564 1.00 25.00 O ATOM 0 H SER A 12 -6.146 -0.283 -12.250 1.00 25.00 H new ATOM 0 HA SER A 12 -6.224 0.437 -15.046 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.641 0.518 -14.616 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.934 -0.963 -14.001 1.00 25.00 H new ATOM 0 HG SER A 12 -9.276 -0.089 -12.397 1.00 25.00 H new ATOM 163 N LEU A 13 -7.169 2.930 -14.844 1.00 25.00 N ATOM 164 CA LEU A 13 -7.229 4.393 -14.771 1.00 25.00 C ATOM 165 C LEU A 13 -7.918 4.876 -13.489 1.00 25.00 C ATOM 166 O LEU A 13 -7.534 5.882 -12.923 1.00 25.00 O ATOM 167 CB LEU A 13 -7.919 4.967 -16.019 1.00 25.00 C ATOM 168 CG LEU A 13 -9.432 4.728 -16.184 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.224 5.951 -15.726 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.755 4.418 -17.640 1.00 25.00 C ATOM 0 H LEU A 13 -7.592 2.528 -15.681 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.204 4.763 -14.740 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.748 6.043 -16.030 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.419 4.556 -16.896 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.716 3.878 -15.564 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.290 5.762 -15.851 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.011 6.150 -14.676 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -9.937 6.816 -16.324 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.827 4.250 -17.747 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.455 5.258 -18.266 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.215 3.523 -17.950 1.00 25.00 H new ATOM 182 N TYR A 14 -8.882 4.114 -12.999 1.00 25.00 N ATOM 183 CA TYR A 14 -9.606 4.471 -11.784 1.00 25.00 C ATOM 184 C TYR A 14 -8.687 4.482 -10.564 1.00 25.00 C ATOM 185 O TYR A 14 -8.786 5.339 -9.698 1.00 25.00 O ATOM 186 CB TYR A 14 -10.736 3.469 -11.578 1.00 25.00 C ATOM 187 CG TYR A 14 -11.500 3.196 -12.855 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.369 4.165 -13.402 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.346 1.972 -13.537 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.065 3.912 -14.617 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.038 1.719 -14.752 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.886 2.694 -15.282 1.00 25.00 C ATOM 193 OH TYR A 14 -13.543 2.447 -16.459 1.00 25.00 O ATOM 0 H TYR A 14 -9.185 3.238 -13.425 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.007 5.478 -11.898 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.325 2.534 -11.196 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.422 3.849 -10.821 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.507 5.108 -12.893 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.692 1.215 -13.130 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.730 4.659 -15.025 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.909 0.777 -15.264 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.304 1.555 -16.786 1.00 25.00 H new ATOM 203 N GLN A 15 -7.760 3.540 -10.525 1.00 25.00 N ATOM 204 CA GLN A 15 -6.781 3.472 -9.441 1.00 25.00 C ATOM 205 C GLN A 15 -5.758 4.592 -9.591 1.00 25.00 C ATOM 206 O GLN A 15 -5.327 5.190 -8.611 1.00 25.00 O ATOM 207 CB GLN A 15 -6.072 2.129 -9.462 1.00 25.00 C ATOM 208 CG GLN A 15 -7.026 0.972 -9.255 1.00 25.00 C ATOM 209 CD GLN A 15 -6.417 -0.107 -8.410 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.405 -0.686 -8.759 1.00 25.00 O ATOM 211 NE2 GLN A 15 -7.013 -0.360 -7.279 1.00 25.00 N ATOM 0 H GLN A 15 -7.661 2.809 -11.229 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.302 3.587 -8.491 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.558 2.007 -10.415 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.309 2.111 -8.684 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.939 1.334 -8.781 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.312 0.559 -10.222 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.860 0.148 -7.024 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.633 -1.066 -6.649 1.00 25.00 H new ATOM 220 N LEU A 16 -5.396 4.884 -10.829 1.00 25.00 N ATOM 221 CA LEU A 16 -4.433 5.939 -11.137 1.00 25.00 C ATOM 222 C LEU A 16 -4.942 7.321 -10.717 1.00 25.00 C ATOM 223 O LEU A 16 -4.154 8.164 -10.318 1.00 25.00 O ATOM 224 CB LEU A 16 -4.067 5.916 -12.622 1.00 25.00 C ATOM 225 CG LEU A 16 -3.244 4.692 -13.065 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.139 4.656 -14.580 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.838 4.704 -12.456 1.00 25.00 C ATOM 0 H LEU A 16 -5.758 4.400 -11.651 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.533 5.741 -10.555 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.985 5.951 -13.209 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.504 6.819 -12.857 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.761 3.801 -12.708 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.555 3.787 -14.884 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.137 4.592 -15.012 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.649 5.564 -14.932 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.288 3.825 -12.792 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.312 5.604 -12.773 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.912 4.692 -11.369 1.00 25.00 H new ATOM 239 N GLU A 17 -6.249 7.546 -10.774 1.00 25.00 N ATOM 240 CA GLU A 17 -6.830 8.828 -10.340 1.00 25.00 C ATOM 241 C GLU A 17 -6.444 9.208 -8.900 1.00 25.00 C ATOM 242 O GLU A 17 -6.383 10.384 -8.570 1.00 25.00 O ATOM 243 CB GLU A 17 -8.361 8.782 -10.436 1.00 25.00 C ATOM 244 CG GLU A 17 -8.902 8.830 -11.860 1.00 25.00 C ATOM 245 CD GLU A 17 -10.388 8.624 -11.920 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.914 7.695 -12.474 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.059 9.533 -11.309 1.00 25.00 O ATOM 0 H GLU A 17 -6.930 6.867 -11.113 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.422 9.585 -11.010 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.716 7.870 -9.955 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.774 9.620 -9.875 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.654 9.793 -12.307 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.408 8.064 -12.458 1.00 25.00 H new ATOM 255 N ASN A 18 -6.132 8.226 -8.062 1.00 25.00 N ATOM 256 CA ASN A 18 -5.715 8.492 -6.675 1.00 25.00 C ATOM 257 C ASN A 18 -4.433 9.332 -6.587 1.00 25.00 C ATOM 258 O ASN A 18 -4.240 10.075 -5.629 1.00 25.00 O ATOM 259 CB ASN A 18 -5.519 7.182 -5.909 1.00 25.00 C ATOM 260 CG ASN A 18 -6.822 6.519 -5.563 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.504 6.926 -4.644 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.174 5.501 -6.294 1.00 25.00 N ATOM 0 H ASN A 18 -6.157 7.237 -8.311 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.519 9.071 -6.221 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.916 6.500 -6.509 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.961 7.380 -4.994 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.050 5.015 -6.103 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.574 5.189 -7.057 1.00 25.00 H new ATOM 269 N TYR A 19 -3.557 9.204 -7.577 1.00 25.00 N ATOM 270 CA TYR A 19 -2.292 9.958 -7.618 1.00 25.00 C ATOM 271 C TYR A 19 -2.554 11.458 -7.791 1.00 25.00 C ATOM 272 O TYR A 19 -1.684 12.286 -7.545 1.00 25.00 O ATOM 273 CB TYR A 19 -1.453 9.479 -8.802 1.00 25.00 C ATOM 274 CG TYR A 19 -0.774 8.140 -8.605 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.472 6.930 -8.802 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.589 8.079 -8.257 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.816 5.684 -8.668 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.249 6.835 -8.123 1.00 25.00 C ATOM 279 CZ TYR A 19 0.539 5.651 -8.337 1.00 25.00 C ATOM 280 OH TYR A 19 1.186 4.453 -8.219 1.00 25.00 O ATOM 0 H TYR A 19 -3.694 8.581 -8.373 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.767 9.790 -6.678 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -2.094 9.418 -9.681 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.690 10.228 -9.014 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.521 6.955 -9.058 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.138 8.994 -8.090 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.361 4.764 -8.821 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.295 6.801 -7.857 1.00 25.00 H new ATOM 0 HH TYR A 19 0.643 3.746 -8.626 1.00 25.00 H new ATOM 290 N CYS A 20 -3.761 11.793 -8.220 1.00 25.00 N ATOM 291 CA CYS A 20 -4.173 13.172 -8.425 1.00 25.00 C ATOM 292 C CYS A 20 -5.590 13.345 -7.884 1.00 25.00 C ATOM 293 O CYS A 20 -6.461 13.962 -8.502 1.00 25.00 O ATOM 294 CB CYS A 20 -4.109 13.492 -9.910 1.00 25.00 C ATOM 295 SG CYS A 20 -4.861 12.210 -10.963 1.00 25.00 S ATOM 0 H CYS A 20 -4.487 11.110 -8.437 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.511 13.858 -7.896 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -4.613 14.441 -10.091 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -3.067 13.624 -10.200 1.00 25.00 H new ATOM 300 N ASN A 21 -5.811 12.773 -6.694 1.00 25.00 N ATOM 301 CA ASN A 21 -7.125 12.822 -6.026 1.00 25.00 C ATOM 302 C ASN A 21 -7.571 14.250 -5.714 1.00 25.00 C ATOM 303 O ASN A 21 -8.676 14.677 -5.955 1.00 25.00 O ATOM 304 CB ASN A 21 -7.140 11.966 -4.744 1.00 25.00 C ATOM 305 CG ASN A 21 -8.547 11.848 -4.229 1.00 25.00 C ATOM 306 OD1 ASN A 21 -9.465 11.455 -4.897 1.00 25.00 O ATOM 307 ND2 ASN A 21 -8.737 12.197 -2.965 1.00 25.00 N ATOM 308 OXT ASN A 21 -6.645 14.982 -5.159 1.00 25.00 O ATOM 0 H ASN A 21 -5.096 12.268 -6.169 1.00 25.00 H new ATOM 0 HA ASN A 21 -7.840 12.402 -6.733 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.735 10.976 -4.952 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.502 12.419 -3.985 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -9.668 12.133 -2.553 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -7.953 12.530 -2.404 1.00 25.00 H new ATOM 317 N PHE B 1 -8.541 2.357 -22.662 1.00 25.00 N ATOM 318 CA PHE B 1 -7.302 2.156 -21.858 1.00 25.00 C ATOM 319 C PHE B 1 -6.678 0.821 -22.202 1.00 25.00 C ATOM 320 O PHE B 1 -7.395 -0.076 -22.614 1.00 25.00 O ATOM 321 CB PHE B 1 -7.648 2.212 -20.364 1.00 25.00 C ATOM 322 CG PHE B 1 -6.457 2.441 -19.470 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.957 3.744 -19.274 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.833 1.363 -18.809 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.837 3.972 -18.435 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.711 1.580 -17.967 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.211 2.888 -17.787 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.316 2.907 -23.516 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.929 1.433 -22.938 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.244 2.872 -22.094 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.586 2.945 -22.088 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.373 3.009 -20.199 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.131 1.278 -20.078 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.432 4.578 -19.768 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.213 0.361 -18.945 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.464 4.975 -18.293 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.241 0.747 -17.465 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.352 3.057 -17.155 1.00 25.00 H new ATOM 339 N VAL B 2 -5.366 0.683 -22.062 1.00 25.00 N ATOM 340 CA VAL B 2 -4.684 -0.579 -22.365 1.00 25.00 C ATOM 341 C VAL B 2 -3.996 -1.039 -21.092 1.00 25.00 C ATOM 342 O VAL B 2 -3.244 -0.279 -20.484 1.00 25.00 O ATOM 343 CB VAL B 2 -3.628 -0.409 -23.502 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.922 -1.743 -23.803 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.302 0.118 -24.783 1.00 25.00 C ATOM 0 H VAL B 2 -4.748 1.428 -21.740 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.413 -1.311 -22.713 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.883 0.311 -23.162 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.192 -1.597 -24.599 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.415 -2.097 -22.905 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.659 -2.482 -24.118 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.554 0.232 -25.567 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.065 -0.588 -25.109 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.764 1.084 -24.580 1.00 25.00 H new ATOM 355 N ASN B 3 -4.286 -2.259 -20.664 1.00 25.00 N ATOM 356 CA ASN B 3 -3.704 -2.783 -19.435 1.00 25.00 C ATOM 357 C ASN B 3 -2.232 -3.061 -19.617 1.00 25.00 C ATOM 358 O ASN B 3 -1.833 -3.748 -20.550 1.00 25.00 O ATOM 359 CB ASN B 3 -4.365 -4.092 -19.021 1.00 25.00 C ATOM 360 CG ASN B 3 -5.748 -3.889 -18.457 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.061 -2.835 -17.926 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.582 -4.883 -18.576 1.00 25.00 N ATOM 0 H ASN B 3 -4.916 -2.901 -21.145 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.862 -2.025 -18.668 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.422 -4.755 -19.884 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.743 -4.590 -18.277 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.534 -4.796 -18.219 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.283 -5.748 -19.026 1.00 25.00 H new ATOM 369 N GLN B 4 -1.435 -2.562 -18.691 1.00 25.00 N ATOM 370 CA GLN B 4 -0.014 -2.821 -18.667 1.00 25.00 C ATOM 371 C GLN B 4 0.423 -2.525 -17.247 1.00 25.00 C ATOM 372 O GLN B 4 -0.162 -1.675 -16.581 1.00 25.00 O ATOM 373 CB GLN B 4 0.725 -1.913 -19.669 1.00 25.00 C ATOM 374 CG GLN B 4 0.507 -0.415 -19.434 1.00 25.00 C ATOM 375 CD GLN B 4 1.109 0.437 -20.524 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.251 0.881 -20.433 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.342 0.692 -21.551 1.00 25.00 N ATOM 0 H GLN B 4 -1.760 -1.963 -17.932 1.00 25.00 H new ATOM 0 HA GLN B 4 0.215 -3.847 -18.955 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.793 -2.126 -19.617 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.399 -2.163 -20.679 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.562 -0.213 -19.369 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.943 -0.134 -18.476 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.601 0.306 -21.592 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.686 1.277 -22.312 1.00 25.00 H new ATOM 386 N HIS B 5 1.453 -3.207 -16.788 1.00 25.00 N ATOM 387 CA HIS B 5 2.090 -2.842 -15.520 1.00 25.00 C ATOM 388 C HIS B 5 2.743 -1.479 -15.746 1.00 25.00 C ATOM 389 O HIS B 5 3.236 -1.203 -16.842 1.00 25.00 O ATOM 390 CB HIS B 5 3.121 -3.891 -15.099 1.00 25.00 C ATOM 391 CG HIS B 5 2.512 -5.219 -14.774 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.492 -5.378 -13.861 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.751 -6.469 -15.230 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.147 -6.662 -13.818 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.902 -7.330 -14.626 1.00 25.00 N ATOM 0 H HIS B 5 1.869 -4.009 -17.261 1.00 25.00 H new ATOM 0 HA HIS B 5 1.360 -2.795 -14.712 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.848 -4.019 -15.901 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.667 -3.526 -14.229 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.500 -6.737 -15.960 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.361 -7.079 -13.206 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.864 -8.337 -14.782 1.00 25.00 H new ATOM 404 N LEU B 6 2.697 -0.614 -14.745 1.00 25.00 N ATOM 405 CA LEU B 6 3.171 0.761 -14.884 1.00 25.00 C ATOM 406 C LEU B 6 4.199 1.083 -13.818 1.00 25.00 C ATOM 407 O LEU B 6 3.866 1.302 -12.658 1.00 25.00 O ATOM 408 CB LEU B 6 1.989 1.724 -14.757 1.00 25.00 C ATOM 409 CG LEU B 6 0.977 1.701 -15.910 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.263 2.466 -15.506 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.573 2.307 -17.182 1.00 25.00 C ATOM 0 H LEU B 6 2.334 -0.839 -13.819 1.00 25.00 H new ATOM 0 HA LEU B 6 3.636 0.871 -15.864 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.460 1.499 -13.831 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.380 2.737 -14.663 1.00 25.00 H new ATOM 0 HG LEU B 6 0.718 0.664 -16.122 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.983 2.450 -16.324 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.706 2.002 -14.625 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.004 3.498 -15.277 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.832 2.277 -17.981 1.00 25.00 H new ATOM 0 HD22 LEU B 6 1.860 3.341 -16.992 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.452 1.735 -17.480 1.00 25.00 H new ATOM 423 N CYS B 7 5.454 1.140 -14.227 1.00 25.00 N ATOM 424 CA CYS B 7 6.546 1.419 -13.309 1.00 25.00 C ATOM 425 C CYS B 7 7.512 2.367 -14.004 1.00 25.00 C ATOM 426 O CYS B 7 7.520 2.451 -15.235 1.00 25.00 O ATOM 427 CB CYS B 7 7.243 0.112 -12.931 1.00 25.00 C ATOM 428 SG CYS B 7 8.001 0.144 -11.277 1.00 25.00 S ATOM 0 H CYS B 7 5.744 0.996 -15.194 1.00 25.00 H new ATOM 0 HA CYS B 7 6.176 1.880 -12.393 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.519 -0.702 -12.974 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.013 -0.107 -13.671 1.00 25.00 H new ATOM 433 N GLY B 8 8.307 3.091 -13.232 1.00 25.00 N ATOM 434 CA GLY B 8 9.242 4.035 -13.816 1.00 25.00 C ATOM 435 C GLY B 8 8.514 5.119 -14.587 1.00 25.00 C ATOM 436 O GLY B 8 7.415 5.536 -14.212 1.00 25.00 O ATOM 0 H GLY B 8 8.323 3.044 -12.213 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.846 4.487 -13.029 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.927 3.509 -14.481 1.00 25.00 H new ATOM 440 N SER B 9 9.100 5.547 -15.694 1.00 25.00 N ATOM 441 CA SER B 9 8.519 6.590 -16.530 1.00 25.00 C ATOM 442 C SER B 9 7.135 6.237 -17.071 1.00 25.00 C ATOM 443 O SER B 9 6.321 7.120 -17.282 1.00 25.00 O ATOM 444 CB SER B 9 9.462 6.857 -17.696 1.00 25.00 C ATOM 445 OG SER B 9 10.650 6.097 -17.526 1.00 25.00 O ATOM 0 H SER B 9 9.989 5.184 -16.039 1.00 25.00 H new ATOM 0 HA SER B 9 8.391 7.474 -15.905 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.979 6.592 -18.637 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.701 7.919 -17.749 1.00 25.00 H new ATOM 0 HG SER B 9 10.505 5.185 -17.854 1.00 25.00 H new ATOM 451 N HIS B 10 6.846 4.952 -17.261 1.00 25.00 N ATOM 452 CA HIS B 10 5.531 4.547 -17.777 1.00 25.00 C ATOM 453 C HIS B 10 4.414 4.994 -16.848 1.00 25.00 C ATOM 454 O HIS B 10 3.355 5.395 -17.308 1.00 25.00 O ATOM 455 CB HIS B 10 5.446 3.029 -17.960 1.00 25.00 C ATOM 456 CG HIS B 10 5.792 2.569 -19.341 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.875 1.962 -20.207 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.952 2.616 -20.048 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.487 1.685 -21.350 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.733 2.073 -21.276 1.00 25.00 N ATOM 0 H HIS B 10 7.488 4.182 -17.071 1.00 25.00 H new ATOM 0 HA HIS B 10 5.411 5.032 -18.746 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.117 2.548 -17.248 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.435 2.699 -17.719 1.00 25.00 H new ATOM 0 HD1 HIS B 10 3.897 1.765 -19.994 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.890 3.017 -19.694 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.029 1.213 -22.207 1.00 25.00 H new ATOM 469 N LEU B 11 4.655 4.944 -15.546 1.00 25.00 N ATOM 470 CA LEU B 11 3.644 5.360 -14.577 1.00 25.00 C ATOM 471 C LEU B 11 3.382 6.854 -14.709 1.00 25.00 C ATOM 472 O LEU B 11 2.242 7.293 -14.725 1.00 25.00 O ATOM 473 CB LEU B 11 4.118 5.032 -13.155 1.00 25.00 C ATOM 474 CG LEU B 11 3.154 5.376 -12.005 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.841 4.609 -12.109 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.833 5.052 -10.678 1.00 25.00 C ATOM 0 H LEU B 11 5.532 4.623 -15.136 1.00 25.00 H new ATOM 0 HA LEU B 11 2.718 4.821 -14.775 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.336 3.965 -13.107 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.057 5.558 -12.980 1.00 25.00 H new ATOM 0 HG LEU B 11 2.917 6.438 -12.067 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.192 4.883 -11.277 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.349 4.856 -13.050 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.041 3.538 -12.075 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.159 5.292 -9.856 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.081 3.991 -10.646 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.745 5.641 -10.583 1.00 25.00 H new ATOM 488 N VAL B 12 4.450 7.622 -14.842 1.00 25.00 N ATOM 489 CA VAL B 12 4.350 9.076 -14.956 1.00 25.00 C ATOM 490 C VAL B 12 3.633 9.463 -16.252 1.00 25.00 C ATOM 491 O VAL B 12 2.753 10.315 -16.259 1.00 25.00 O ATOM 492 CB VAL B 12 5.772 9.708 -14.924 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.705 11.226 -14.997 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.514 9.277 -13.644 1.00 25.00 C ATOM 0 H VAL B 12 5.405 7.264 -14.874 1.00 25.00 H new ATOM 0 HA VAL B 12 3.771 9.454 -14.113 1.00 25.00 H new ATOM 0 HB VAL B 12 6.318 9.350 -15.797 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.715 11.636 -14.972 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.214 11.524 -15.923 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.138 11.606 -14.147 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.508 9.725 -13.631 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.955 9.610 -12.770 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.605 8.191 -13.624 1.00 25.00 H new ATOM 504 N GLU B 13 3.987 8.799 -17.343 1.00 25.00 N ATOM 505 CA GLU B 13 3.379 9.072 -18.644 1.00 25.00 C ATOM 506 C GLU B 13 1.889 8.749 -18.622 1.00 25.00 C ATOM 507 O GLU B 13 1.082 9.442 -19.234 1.00 25.00 O ATOM 508 CB GLU B 13 4.069 8.231 -19.725 1.00 25.00 C ATOM 509 CG GLU B 13 5.492 8.689 -20.040 1.00 25.00 C ATOM 510 CD GLU B 13 6.234 7.706 -20.899 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.519 6.584 -20.552 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.555 8.175 -22.052 1.00 25.00 O ATOM 0 H GLU B 13 4.694 8.064 -17.356 1.00 25.00 H new ATOM 0 HA GLU B 13 3.504 10.132 -18.867 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.094 7.190 -19.403 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.474 8.268 -20.637 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.456 9.654 -20.545 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.038 8.837 -19.108 1.00 25.00 H new ATOM 520 N ALA B 14 1.525 7.701 -17.901 1.00 25.00 N ATOM 521 CA ALA B 14 0.128 7.288 -17.815 1.00 25.00 C ATOM 522 C ALA B 14 -0.674 8.307 -17.010 1.00 25.00 C ATOM 523 O ALA B 14 -1.828 8.587 -17.320 1.00 25.00 O ATOM 524 CB ALA B 14 0.035 5.913 -17.167 1.00 25.00 C ATOM 0 H ALA B 14 2.172 7.121 -17.368 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.289 7.234 -18.821 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.010 5.610 -17.105 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.588 5.190 -17.767 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.461 5.954 -16.164 1.00 25.00 H new ATOM 530 N LEU B 15 -0.065 8.848 -15.968 1.00 25.00 N ATOM 531 CA LEU B 15 -0.747 9.797 -15.100 1.00 25.00 C ATOM 532 C LEU B 15 -1.109 11.091 -15.812 1.00 25.00 C ATOM 533 O LEU B 15 -2.146 11.669 -15.517 1.00 25.00 O ATOM 534 CB LEU B 15 0.105 10.097 -13.863 1.00 25.00 C ATOM 535 CG LEU B 15 0.106 9.010 -12.777 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.105 9.343 -11.680 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.278 8.852 -12.200 1.00 25.00 C ATOM 0 H LEU B 15 0.899 8.648 -15.702 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.682 9.328 -14.795 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.133 10.265 -14.184 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.247 11.028 -13.419 1.00 25.00 H new ATOM 0 HG LEU B 15 0.406 8.067 -13.233 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.088 8.560 -10.922 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.105 9.413 -12.108 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.839 10.296 -11.222 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.266 8.079 -11.431 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.599 9.796 -11.760 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.971 8.566 -12.991 1.00 25.00 H new ATOM 549 N TYR B 16 -0.324 11.504 -16.799 1.00 25.00 N ATOM 550 CA TYR B 16 -0.672 12.701 -17.572 1.00 25.00 C ATOM 551 C TYR B 16 -2.018 12.513 -18.261 1.00 25.00 C ATOM 552 O TYR B 16 -2.823 13.434 -18.337 1.00 25.00 O ATOM 553 CB TYR B 16 0.382 13.005 -18.643 1.00 25.00 C ATOM 554 CG TYR B 16 1.601 13.726 -18.116 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.545 15.102 -17.807 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.821 13.050 -17.931 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.687 15.786 -17.312 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.969 13.733 -17.447 1.00 25.00 C ATOM 559 CZ TYR B 16 3.888 15.092 -17.137 1.00 25.00 C ATOM 560 OH TYR B 16 4.995 15.743 -16.658 1.00 25.00 O ATOM 0 H TYR B 16 0.541 11.043 -17.083 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.719 13.534 -16.871 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.697 12.069 -19.105 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.075 13.609 -19.427 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.621 15.642 -17.949 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.886 11.997 -18.160 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.628 16.837 -17.072 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.901 13.203 -17.319 1.00 25.00 H new ATOM 0 HH TYR B 16 5.743 15.113 -16.596 1.00 25.00 H new ATOM 570 N LEU B 17 -2.267 11.312 -18.757 1.00 25.00 N ATOM 571 CA LEU B 17 -3.518 11.026 -19.449 1.00 25.00 C ATOM 572 C LEU B 17 -4.704 10.963 -18.501 1.00 25.00 C ATOM 573 O LEU B 17 -5.782 11.454 -18.805 1.00 25.00 O ATOM 574 CB LEU B 17 -3.431 9.678 -20.157 1.00 25.00 C ATOM 575 CG LEU B 17 -2.316 9.488 -21.197 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.269 8.015 -21.615 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.528 10.375 -22.424 1.00 25.00 C ATOM 0 H LEU B 17 -1.625 10.522 -18.695 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.668 11.841 -20.158 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.315 8.906 -19.396 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.385 9.497 -20.652 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.369 9.781 -20.744 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.480 7.871 -22.353 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.066 7.395 -20.742 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.228 7.729 -22.048 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.719 10.211 -23.136 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.480 10.126 -22.893 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.537 11.421 -22.119 1.00 25.00 H new ATOM 589 N VAL B 18 -4.516 10.286 -17.379 1.00 25.00 N ATOM 590 CA VAL B 18 -5.617 10.016 -16.451 1.00 25.00 C ATOM 591 C VAL B 18 -5.991 11.252 -15.652 1.00 25.00 C ATOM 592 O VAL B 18 -7.167 11.534 -15.429 1.00 25.00 O ATOM 593 CB VAL B 18 -5.232 8.865 -15.478 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.341 8.612 -14.461 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.961 7.585 -16.272 1.00 25.00 C ATOM 0 H VAL B 18 -3.614 9.911 -17.084 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.481 9.720 -17.046 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.332 9.161 -14.939 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.045 7.803 -13.794 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.514 9.517 -13.879 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.257 8.335 -14.983 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.692 6.782 -15.586 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.857 7.304 -16.826 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.141 7.756 -16.970 1.00 25.00 H new ATOM 605 N CYS B 19 -4.992 12.000 -15.221 1.00 25.00 N ATOM 606 CA CYS B 19 -5.238 13.192 -14.428 1.00 25.00 C ATOM 607 C CYS B 19 -5.576 14.375 -15.323 1.00 25.00 C ATOM 608 O CYS B 19 -6.123 15.386 -14.855 1.00 25.00 O ATOM 609 CB CYS B 19 -4.011 13.491 -13.578 1.00 25.00 C ATOM 610 SG CYS B 19 -3.569 12.077 -12.518 1.00 25.00 S ATOM 0 H CYS B 19 -4.008 11.806 -15.405 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.093 13.018 -13.775 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.170 13.738 -14.226 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.202 14.366 -12.957 1.00 25.00 H new ATOM 615 N GLY B 20 -5.282 14.245 -16.611 1.00 25.00 N ATOM 616 CA GLY B 20 -5.574 15.308 -17.552 1.00 25.00 C ATOM 617 C GLY B 20 -4.709 16.531 -17.318 1.00 25.00 C ATOM 618 O GLY B 20 -3.650 16.469 -16.693 1.00 25.00 O ATOM 0 H GLY B 20 -4.845 13.419 -17.021 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -5.420 14.945 -18.568 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.625 15.586 -17.469 1.00 25.00 H new ATOM 622 N GLU B 21 -5.189 17.670 -17.794 1.00 25.00 N ATOM 623 CA GLU B 21 -4.467 18.942 -17.673 1.00 25.00 C ATOM 624 C GLU B 21 -4.352 19.450 -16.230 1.00 25.00 C ATOM 625 O GLU B 21 -3.663 20.428 -15.978 1.00 25.00 O ATOM 626 CB GLU B 21 -5.158 20.010 -18.526 1.00 25.00 C ATOM 627 CG GLU B 21 -5.118 19.717 -20.025 1.00 25.00 C ATOM 628 CD GLU B 21 -5.728 20.821 -20.840 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.748 21.372 -20.545 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.049 21.115 -21.904 1.00 25.00 O ATOM 0 H GLU B 21 -6.086 17.746 -18.274 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.453 18.753 -18.025 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.197 20.099 -18.210 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.684 20.974 -18.340 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.084 19.568 -20.336 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.648 18.786 -20.225 1.00 25.00 H new ATOM 638 N ARG B 22 -5.008 18.780 -15.286 1.00 25.00 N ATOM 639 CA ARG B 22 -4.916 19.166 -13.872 1.00 25.00 C ATOM 640 C ARG B 22 -3.514 18.929 -13.329 1.00 25.00 C ATOM 641 O ARG B 22 -3.107 19.550 -12.355 1.00 25.00 O ATOM 642 CB ARG B 22 -5.872 18.347 -13.021 1.00 25.00 C ATOM 643 CG ARG B 22 -7.344 18.516 -13.372 1.00 25.00 C ATOM 644 CD ARG B 22 -8.180 17.758 -12.362 1.00 25.00 C ATOM 645 NE ARG B 22 -7.755 16.353 -12.325 1.00 25.00 N ATOM 646 CZ ARG B 22 -7.775 15.567 -11.253 1.00 25.00 C ATOM 647 NH1 ARG B 22 -8.204 15.971 -10.084 1.00 25.00 N ATOM 648 NH2 ARG B 22 -7.340 14.351 -11.358 1.00 25.00 N ATOM 0 H ARG B 22 -5.605 17.973 -15.467 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.170 20.225 -13.821 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.609 17.293 -13.116 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.729 18.618 -11.975 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.614 19.572 -13.368 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.537 18.142 -14.377 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.071 18.207 -11.375 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.235 17.822 -12.627 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.415 15.945 -13.196 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -8.542 16.926 -9.967 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -8.200 15.331 -9.290 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -6.989 14.010 -12.253 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -7.348 13.734 -10.545 1.00 25.00 H new ATOM 662 N GLY B 23 -2.807 17.988 -13.934 1.00 25.00 N ATOM 663 CA GLY B 23 -1.501 17.604 -13.435 1.00 25.00 C ATOM 664 C GLY B 23 -1.637 16.608 -12.299 1.00 25.00 C ATOM 665 O GLY B 23 -2.738 16.163 -11.972 1.00 25.00 O ATOM 0 H GLY B 23 -3.114 17.481 -14.764 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.912 17.167 -14.241 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -0.963 18.487 -13.090 1.00 25.00 H new ATOM 669 N PHE B 24 -0.506 16.227 -11.724 1.00 25.00 N ATOM 670 CA PHE B 24 -0.448 15.231 -10.659 1.00 25.00 C ATOM 671 C PHE B 24 0.909 15.404 -10.004 1.00 25.00 C ATOM 672 O PHE B 24 1.703 16.231 -10.451 1.00 25.00 O ATOM 673 CB PHE B 24 -0.574 13.817 -11.236 1.00 25.00 C ATOM 674 CG PHE B 24 0.488 13.479 -12.232 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.318 13.811 -13.585 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.661 12.822 -11.832 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.312 13.503 -14.527 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.659 12.495 -12.769 1.00 25.00 C ATOM 679 CZ PHE B 24 2.484 12.845 -14.125 1.00 25.00 C ATOM 0 H PHE B 24 0.406 16.602 -11.984 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.263 15.364 -9.948 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.537 13.096 -10.419 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.550 13.713 -11.709 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.586 14.308 -13.904 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.800 12.564 -10.793 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.174 13.773 -15.564 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.553 11.979 -12.452 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.249 12.607 -14.850 1.00 25.00 H new ATOM 689 N PHE B 25 1.204 14.594 -9.000 1.00 25.00 N ATOM 690 CA PHE B 25 2.508 14.616 -8.355 1.00 25.00 C ATOM 691 C PHE B 25 2.989 13.180 -8.219 1.00 25.00 C ATOM 692 O PHE B 25 2.218 12.238 -8.399 1.00 25.00 O ATOM 693 CB PHE B 25 2.428 15.288 -6.977 1.00 25.00 C ATOM 694 CG PHE B 25 1.708 14.465 -5.940 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.303 14.475 -5.861 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.439 13.671 -5.028 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.374 13.691 -4.893 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.772 12.885 -4.058 1.00 25.00 C ATOM 699 CZ PHE B 25 0.363 12.895 -3.992 1.00 25.00 C ATOM 0 H PHE B 25 0.555 13.910 -8.612 1.00 25.00 H new ATOM 0 HA PHE B 25 3.208 15.194 -8.958 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.439 15.496 -6.625 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.923 16.248 -7.080 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.266 15.087 -6.545 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.518 13.664 -5.071 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.453 13.703 -4.846 1.00 25.00 H new ATOM 0 HE2 PHE B 25 2.341 12.278 -3.369 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.149 12.295 -3.254 1.00 25.00 H new ATOM 709 N TYR B 26 4.257 13.015 -7.888 1.00 25.00 N ATOM 710 CA TYR B 26 4.835 11.698 -7.681 1.00 25.00 C ATOM 711 C TYR B 26 5.588 11.753 -6.365 1.00 25.00 C ATOM 712 O TYR B 26 6.080 12.806 -5.979 1.00 25.00 O ATOM 713 CB TYR B 26 5.769 11.333 -8.835 1.00 25.00 C ATOM 714 CG TYR B 26 6.435 9.988 -8.645 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.692 8.793 -8.759 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.806 9.901 -8.330 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.311 7.531 -8.551 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.428 8.641 -8.135 1.00 25.00 C ATOM 719 CZ TYR B 26 7.673 7.471 -8.242 1.00 25.00 C ATOM 720 OH TYR B 26 8.279 6.257 -8.051 1.00 25.00 O ATOM 0 H TYR B 26 4.913 13.785 -7.756 1.00 25.00 H new ATOM 0 HA TYR B 26 4.062 10.931 -7.648 1.00 25.00 H new ATOM 0 HB2 TYR B 26 5.203 11.325 -9.766 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.535 12.102 -8.934 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.642 8.839 -9.007 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.390 10.805 -8.236 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.732 6.623 -8.631 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.482 8.587 -7.905 1.00 25.00 H new ATOM 0 HH TYR B 26 9.227 6.394 -7.845 1.00 25.00 H new