USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 569 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: A 67 CYS SG : rot -36:sc= -3.84! USER MOD Set 1.2: A 72 MET CE :methyl -156:sc= -4.84! (180deg=-5.35!) USER MOD Set 2.1: A 54 ASN : amide:sc= -1.05 X(o=-1.1,f=-1.2) USER MOD Set 2.2: A 58 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 34 SER OG : rot 97:sc= -1.51! USER MOD Set 3.2: A 41 TYR OH : rot 30:sc= -1.78! USER MOD Set 4.1: A 18 HIS : no HE2:sc= -2.88! X(o=-5!,f=-5.3) USER MOD Set 4.2: A 28 LYS NZ :NH3+ -147:sc= -2.12! (180deg=-2.31) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -152:sc= -0.0763 (180deg=-0.608) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc=-0.00148 (180deg=-0.273) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 117:sc= -0.257 USER MOD Single : A 11 ASN : amide:sc= -4.9! C(o=-4.9!,f=-1.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -99:sc= -4.71! USER MOD Single : A 17 TYR OH : rot -64:sc= 1.02 USER MOD Single : A 19 TYR OH : rot 111:sc= -4.91! USER MOD Single : A 23 SER OG : rot 145:sc= -5.41! USER MOD Single : A 32 LYS NZ :NH3+ -133:sc= 0.546 (180deg=-0.0736) USER MOD Single : A 36 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.086) USER MOD Single : A 38 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.02) USER MOD Single : A 39 ASN : amide:sc= -14.3! C(o=-14!,f=-12!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.33! C(o=-1.3!,f=-1.1!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 165:sc=-0.00112 (180deg=-0.122) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0533 (180deg=-0.553) USER MOD Single : A 60 GLN : amide:sc= -1.66 K(o=-1.7,f=-2.6!) USER MOD Single : A 66 LYS NZ :NH3+ 165:sc= -1.88! (180deg=-2.02) USER MOD Single : A 68 TYR OH : rot 171:sc= -6.34! USER MOD Single : A 73 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 162:sc= -0.0118 (180deg=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.673 -20.403 -19.496 1.00 0.00 N ATOM 2 CA MET A 1 -11.800 -20.666 -18.569 1.00 0.00 C ATOM 3 C MET A 1 -12.464 -19.354 -18.167 1.00 0.00 C ATOM 4 O MET A 1 -12.564 -18.439 -18.959 1.00 0.00 O ATOM 5 CB MET A 1 -11.278 -21.365 -17.300 1.00 0.00 C ATOM 6 CG MET A 1 -10.440 -22.580 -17.704 1.00 0.00 C ATOM 7 SD MET A 1 -9.941 -23.720 -16.389 1.00 0.00 S ATOM 8 CE MET A 1 -11.489 -24.652 -16.300 1.00 0.00 C ATOM 0 H1 MET A 1 -10.535 -21.226 -20.117 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.887 -19.565 -20.074 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.805 -20.233 -18.948 1.00 0.00 H new ATOM 0 HA MET A 1 -12.525 -21.304 -19.074 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.677 -20.673 -16.710 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.113 -21.676 -16.672 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.003 -23.147 -18.446 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.538 -22.218 -18.197 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.405 -25.425 -15.536 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.306 -23.977 -16.045 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.690 -25.116 -17.265 1.00 0.00 H new ATOM 20 N LYS A 2 -12.908 -19.285 -16.941 1.00 0.00 N ATOM 21 CA LYS A 2 -13.567 -18.041 -16.474 1.00 0.00 C ATOM 22 C LYS A 2 -12.564 -16.889 -16.404 1.00 0.00 C ATOM 23 O LYS A 2 -12.879 -15.816 -15.931 1.00 0.00 O ATOM 24 CB LYS A 2 -14.142 -18.302 -15.063 1.00 0.00 C ATOM 25 CG LYS A 2 -15.251 -17.286 -14.768 1.00 0.00 C ATOM 26 CD LYS A 2 -15.904 -17.635 -13.429 1.00 0.00 C ATOM 27 CE LYS A 2 -17.073 -16.680 -13.178 1.00 0.00 C ATOM 28 NZ LYS A 2 -18.197 -16.975 -14.110 1.00 0.00 N ATOM 0 H LYS A 2 -12.842 -20.033 -16.250 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.357 -17.765 -17.172 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.537 -19.316 -15.001 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.352 -18.222 -14.316 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.838 -16.278 -14.734 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.995 -17.299 -15.564 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.257 -18.666 -13.440 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.174 -17.556 -12.623 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.413 -16.775 -12.147 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.743 -15.650 -13.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.069 -16.534 -13.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.976 -16.593 -15.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.332 -18.004 -14.176 1.00 0.00 H new ATOM 42 N GLU A 3 -11.374 -17.133 -16.884 1.00 0.00 N ATOM 43 CA GLU A 3 -10.345 -16.064 -16.853 1.00 0.00 C ATOM 44 C GLU A 3 -10.249 -15.454 -15.460 1.00 0.00 C ATOM 45 O GLU A 3 -11.006 -14.569 -15.112 1.00 0.00 O ATOM 46 CB GLU A 3 -10.753 -14.968 -17.848 1.00 0.00 C ATOM 47 CG GLU A 3 -10.778 -15.557 -19.260 1.00 0.00 C ATOM 48 CD GLU A 3 -11.168 -14.463 -20.257 1.00 0.00 C ATOM 49 OE1 GLU A 3 -12.306 -14.033 -20.171 1.00 0.00 O ATOM 50 OE2 GLU A 3 -10.305 -14.121 -21.048 1.00 0.00 O ATOM 0 H GLU A 3 -11.075 -18.019 -17.292 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.377 -16.489 -17.118 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.735 -14.571 -17.589 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.050 -14.136 -17.800 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.799 -15.965 -19.514 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.489 -16.381 -19.310 1.00 0.00 H new ATOM 57 N THR A 4 -9.315 -15.939 -14.686 1.00 0.00 N ATOM 58 CA THR A 4 -9.150 -15.401 -13.312 1.00 0.00 C ATOM 59 C THR A 4 -8.437 -14.059 -13.328 1.00 0.00 C ATOM 60 O THR A 4 -7.446 -13.889 -14.006 1.00 0.00 O ATOM 61 CB THR A 4 -8.296 -16.394 -12.503 1.00 0.00 C ATOM 62 OG1 THR A 4 -9.049 -17.587 -12.459 1.00 0.00 O ATOM 63 CG2 THR A 4 -8.178 -15.958 -11.029 1.00 0.00 C ATOM 0 H THR A 4 -8.665 -16.680 -14.947 1.00 0.00 H new ATOM 0 HA THR A 4 -10.137 -15.267 -12.868 1.00 0.00 H new ATOM 0 HB THR A 4 -7.307 -16.475 -12.954 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.555 -18.267 -11.955 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.569 -16.679 -10.484 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.710 -14.975 -10.977 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.171 -15.911 -10.583 1.00 0.00 H new ATOM 71 N ARG A 5 -8.969 -13.118 -12.588 1.00 0.00 N ATOM 72 CA ARG A 5 -8.340 -11.771 -12.534 1.00 0.00 C ATOM 73 C ARG A 5 -7.484 -11.699 -11.294 1.00 0.00 C ATOM 74 O ARG A 5 -7.470 -12.620 -10.502 1.00 0.00 O ATOM 75 CB ARG A 5 -9.442 -10.687 -12.477 1.00 0.00 C ATOM 76 CG ARG A 5 -10.573 -11.025 -13.505 1.00 0.00 C ATOM 77 CD ARG A 5 -11.658 -11.948 -12.883 1.00 0.00 C ATOM 78 NE ARG A 5 -11.962 -11.521 -11.483 1.00 0.00 N ATOM 79 CZ ARG A 5 -12.501 -12.377 -10.654 1.00 0.00 C ATOM 80 NH1 ARG A 5 -11.805 -13.418 -10.283 1.00 0.00 N ATOM 81 NH2 ARG A 5 -13.714 -12.160 -10.223 1.00 0.00 N ATOM 0 H ARG A 5 -9.810 -13.228 -12.022 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.728 -11.602 -13.420 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.858 -10.631 -11.471 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.015 -9.709 -12.701 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.036 -10.102 -13.853 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.138 -11.512 -14.378 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.565 -11.912 -13.486 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.312 -12.982 -12.888 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.751 -10.571 -11.177 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.859 -13.552 -10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.208 -14.097 -9.637 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.225 -11.334 -10.533 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.150 -12.817 -9.576 1.00 0.00 H new ATOM 95 N TYR A 6 -6.783 -10.624 -11.127 1.00 0.00 N ATOM 96 CA TYR A 6 -5.914 -10.508 -9.913 1.00 0.00 C ATOM 97 C TYR A 6 -5.702 -9.053 -9.528 1.00 0.00 C ATOM 98 O TYR A 6 -6.232 -8.162 -10.161 1.00 0.00 O ATOM 99 CB TYR A 6 -4.540 -11.152 -10.255 1.00 0.00 C ATOM 100 CG TYR A 6 -4.755 -12.347 -11.198 1.00 0.00 C ATOM 101 CD1 TYR A 6 -5.041 -13.600 -10.695 1.00 0.00 C ATOM 102 CD2 TYR A 6 -4.680 -12.180 -12.567 1.00 0.00 C ATOM 103 CE1 TYR A 6 -5.246 -14.666 -11.544 1.00 0.00 C ATOM 104 CE2 TYR A 6 -4.881 -13.248 -13.415 1.00 0.00 C ATOM 105 CZ TYR A 6 -5.165 -14.500 -12.910 1.00 0.00 C ATOM 106 OH TYR A 6 -5.356 -15.568 -13.761 1.00 0.00 O ATOM 0 H TYR A 6 -6.766 -9.826 -11.762 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.392 -11.011 -9.073 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.888 -10.416 -10.726 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.043 -11.480 -9.342 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.105 -13.746 -9.627 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.462 -11.205 -12.976 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.472 -15.640 -11.136 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.816 -13.103 -14.483 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.142 -15.402 -14.323 1.00 0.00 H new ATOM 116 N CYS A 7 -4.922 -8.825 -8.485 1.00 0.00 N ATOM 117 CA CYS A 7 -4.681 -7.426 -8.071 1.00 0.00 C ATOM 118 C CYS A 7 -4.225 -6.657 -9.265 1.00 0.00 C ATOM 119 O CYS A 7 -3.162 -6.906 -9.798 1.00 0.00 O ATOM 120 CB CYS A 7 -3.605 -7.378 -6.975 1.00 0.00 C ATOM 121 SG CYS A 7 -2.902 -5.787 -6.560 1.00 0.00 S ATOM 0 H CYS A 7 -4.459 -9.540 -7.924 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.598 -6.992 -7.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.034 -7.801 -6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.790 -8.035 -7.278 1.00 0.00 H new ATOM 126 N ALA A 8 -5.041 -5.746 -9.679 1.00 0.00 N ATOM 127 CA ALA A 8 -4.699 -4.934 -10.849 1.00 0.00 C ATOM 128 C ALA A 8 -3.200 -4.598 -10.922 1.00 0.00 C ATOM 129 O ALA A 8 -2.679 -4.435 -12.004 1.00 0.00 O ATOM 130 CB ALA A 8 -5.518 -3.619 -10.805 1.00 0.00 C ATOM 0 H ALA A 8 -5.940 -5.530 -9.248 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.941 -5.518 -11.737 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.270 -3.007 -11.672 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.583 -3.853 -10.818 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.278 -3.071 -9.894 1.00 0.00 H new ATOM 136 N VAL A 9 -2.500 -4.567 -9.781 1.00 0.00 N ATOM 137 CA VAL A 9 -1.029 -4.225 -9.879 1.00 0.00 C ATOM 138 C VAL A 9 -0.170 -4.517 -8.622 1.00 0.00 C ATOM 139 O VAL A 9 0.994 -4.841 -8.757 1.00 0.00 O ATOM 140 CB VAL A 9 -0.966 -2.662 -10.067 1.00 0.00 C ATOM 141 CG1 VAL A 9 0.446 -2.107 -9.673 1.00 0.00 C ATOM 142 CG2 VAL A 9 -1.282 -2.270 -11.541 1.00 0.00 C ATOM 0 H VAL A 9 -2.863 -4.752 -8.846 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.627 -4.840 -10.684 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.716 -2.221 -9.411 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.464 -1.026 -9.812 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.651 -2.342 -8.629 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.207 -2.566 -10.304 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.233 -1.186 -11.648 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.553 -2.734 -12.205 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.282 -2.615 -11.803 1.00 0.00 H new ATOM 152 N CYS A 10 -0.739 -4.411 -7.447 1.00 0.00 N ATOM 153 CA CYS A 10 0.109 -4.673 -6.184 1.00 0.00 C ATOM 154 C CYS A 10 -0.030 -6.039 -5.422 1.00 0.00 C ATOM 155 O CYS A 10 0.372 -6.101 -4.275 1.00 0.00 O ATOM 156 CB CYS A 10 -0.166 -3.483 -5.180 1.00 0.00 C ATOM 157 SG CYS A 10 -1.862 -2.829 -5.034 1.00 0.00 S ATOM 0 H CYS A 10 -1.715 -4.165 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 10 1.129 -4.739 -6.563 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.148 -3.809 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.483 -2.655 -5.464 1.00 0.00 H new ATOM 162 N ASN A 11 -0.560 -7.102 -5.999 1.00 0.00 N ATOM 163 CA ASN A 11 -0.625 -8.346 -5.166 1.00 0.00 C ATOM 164 C ASN A 11 -0.947 -9.599 -5.988 1.00 0.00 C ATOM 165 O ASN A 11 -0.063 -10.185 -6.580 1.00 0.00 O ATOM 166 CB ASN A 11 -1.667 -8.140 -4.032 1.00 0.00 C ATOM 167 CG ASN A 11 -2.091 -9.490 -3.425 1.00 0.00 C ATOM 168 OD1 ASN A 11 -1.382 -10.077 -2.632 1.00 0.00 O ATOM 169 ND2 ASN A 11 -3.238 -10.007 -3.771 1.00 0.00 N ATOM 0 H ASN A 11 -0.927 -7.161 -6.949 1.00 0.00 H new ATOM 0 HA ASN A 11 0.363 -8.517 -4.739 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.244 -7.504 -3.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.542 -7.623 -4.426 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.535 -10.899 -3.376 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.838 -9.519 -4.436 1.00 0.00 H new ATOM 176 N ASP A 12 -2.197 -9.966 -6.033 1.00 0.00 N ATOM 177 CA ASP A 12 -2.578 -11.185 -6.809 1.00 0.00 C ATOM 178 C ASP A 12 -4.086 -11.400 -6.765 1.00 0.00 C ATOM 179 O ASP A 12 -4.839 -10.458 -6.653 1.00 0.00 O ATOM 180 CB ASP A 12 -1.892 -12.429 -6.167 1.00 0.00 C ATOM 181 CG ASP A 12 -1.806 -13.551 -7.205 1.00 0.00 C ATOM 182 OD1 ASP A 12 -2.520 -13.437 -8.186 1.00 0.00 O ATOM 183 OD2 ASP A 12 -1.030 -14.459 -6.955 1.00 0.00 O ATOM 0 H ASP A 12 -2.967 -9.482 -5.572 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.261 -11.052 -7.843 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.894 -12.167 -5.814 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.459 -12.764 -5.299 1.00 0.00 H new ATOM 188 N TYR A 13 -4.494 -12.663 -6.821 1.00 0.00 N ATOM 189 CA TYR A 13 -5.957 -12.985 -6.786 1.00 0.00 C ATOM 190 C TYR A 13 -6.744 -11.981 -5.967 1.00 0.00 C ATOM 191 O TYR A 13 -6.749 -12.011 -4.752 1.00 0.00 O ATOM 192 CB TYR A 13 -6.161 -14.357 -6.173 1.00 0.00 C ATOM 193 CG TYR A 13 -5.338 -15.408 -6.935 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.813 -15.966 -8.115 1.00 0.00 C ATOM 195 CD2 TYR A 13 -4.130 -15.847 -6.430 1.00 0.00 C ATOM 196 CE1 TYR A 13 -5.091 -16.947 -8.764 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.410 -16.825 -7.085 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.885 -17.382 -8.255 1.00 0.00 C ATOM 199 OH TYR A 13 -3.161 -18.358 -8.908 1.00 0.00 O ATOM 0 H TYR A 13 -3.875 -13.471 -6.889 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.317 -12.954 -7.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.864 -14.342 -5.124 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.218 -14.622 -6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.753 -15.630 -8.527 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.746 -15.421 -5.515 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.473 -17.378 -9.678 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.466 -17.158 -6.678 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.337 -18.542 -8.411 1.00 0.00 H new ATOM 209 N ALA A 14 -7.387 -11.121 -6.663 1.00 0.00 N ATOM 210 CA ALA A 14 -8.196 -10.080 -6.012 1.00 0.00 C ATOM 211 C ALA A 14 -9.424 -10.676 -5.341 1.00 0.00 C ATOM 212 O ALA A 14 -10.043 -11.585 -5.859 1.00 0.00 O ATOM 213 CB ALA A 14 -8.627 -9.079 -7.103 1.00 0.00 C ATOM 0 H ALA A 14 -7.389 -11.090 -7.683 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.609 -9.587 -5.237 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.231 -8.290 -6.655 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.742 -8.641 -7.565 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.213 -9.598 -7.862 1.00 0.00 H new ATOM 219 N SER A 15 -9.751 -10.148 -4.197 1.00 0.00 N ATOM 220 CA SER A 15 -10.937 -10.666 -3.465 1.00 0.00 C ATOM 221 C SER A 15 -12.223 -10.446 -4.263 1.00 0.00 C ATOM 222 O SER A 15 -13.224 -11.084 -4.007 1.00 0.00 O ATOM 223 CB SER A 15 -11.044 -9.919 -2.120 1.00 0.00 C ATOM 224 OG SER A 15 -10.167 -10.632 -1.262 1.00 0.00 O ATOM 0 H SER A 15 -9.252 -9.385 -3.739 1.00 0.00 H new ATOM 0 HA SER A 15 -10.813 -11.738 -3.309 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.746 -8.875 -2.218 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.066 -9.924 -1.740 1.00 0.00 H new ATOM 0 HG SER A 15 -10.685 -11.251 -0.706 1.00 0.00 H new ATOM 230 N GLY A 16 -12.180 -9.547 -5.217 1.00 0.00 N ATOM 231 CA GLY A 16 -13.413 -9.288 -6.035 1.00 0.00 C ATOM 232 C GLY A 16 -13.449 -7.840 -6.538 1.00 0.00 C ATOM 233 O GLY A 16 -12.431 -7.186 -6.641 1.00 0.00 O ATOM 0 H GLY A 16 -11.362 -8.989 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.440 -9.972 -6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.300 -9.490 -5.435 1.00 0.00 H new ATOM 237 N TYR A 17 -14.641 -7.375 -6.841 1.00 0.00 N ATOM 238 CA TYR A 17 -14.804 -5.973 -7.344 1.00 0.00 C ATOM 239 C TYR A 17 -15.212 -5.028 -6.204 1.00 0.00 C ATOM 240 O TYR A 17 -16.199 -5.247 -5.531 1.00 0.00 O ATOM 241 CB TYR A 17 -15.931 -6.000 -8.444 1.00 0.00 C ATOM 242 CG TYR A 17 -15.426 -5.394 -9.776 1.00 0.00 C ATOM 243 CD1 TYR A 17 -14.225 -5.795 -10.338 1.00 0.00 C ATOM 244 CD2 TYR A 17 -16.192 -4.458 -10.447 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.804 -5.272 -11.546 1.00 0.00 C ATOM 246 CE2 TYR A 17 -15.770 -3.938 -11.651 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.575 -4.339 -12.211 1.00 0.00 C ATOM 248 OH TYR A 17 -14.155 -3.816 -13.416 1.00 0.00 O ATOM 0 H TYR A 17 -15.507 -7.907 -6.761 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.862 -5.609 -7.754 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -16.258 -7.027 -8.609 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.799 -5.442 -8.093 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.612 -6.523 -9.827 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -17.130 -4.132 -10.023 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.866 -5.595 -11.973 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -16.381 -3.209 -12.162 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.325 -3.312 -13.282 1.00 0.00 H new ATOM 258 N HIS A 18 -14.433 -3.987 -6.021 1.00 0.00 N ATOM 259 CA HIS A 18 -14.735 -2.996 -4.938 1.00 0.00 C ATOM 260 C HIS A 18 -14.545 -1.575 -5.465 1.00 0.00 C ATOM 261 O HIS A 18 -14.612 -0.626 -4.716 1.00 0.00 O ATOM 262 CB HIS A 18 -13.730 -3.222 -3.752 1.00 0.00 C ATOM 263 CG HIS A 18 -13.226 -4.669 -3.752 1.00 0.00 C ATOM 264 ND1 HIS A 18 -12.012 -5.019 -3.801 1.00 0.00 N ATOM 265 CD2 HIS A 18 -13.943 -5.846 -3.670 1.00 0.00 C ATOM 266 CE1 HIS A 18 -11.899 -6.281 -3.752 1.00 0.00 C ATOM 267 NE2 HIS A 18 -13.080 -6.898 -3.669 1.00 0.00 N ATOM 0 H HIS A 18 -13.601 -3.781 -6.575 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.764 -3.129 -4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.888 -2.536 -3.844 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.220 -3.000 -2.804 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -11.227 -4.371 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.019 -5.920 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.952 -6.800 -3.775 1.00 0.00 H new ATOM 275 N TYR A 19 -14.326 -1.470 -6.754 1.00 0.00 N ATOM 276 CA TYR A 19 -14.119 -0.134 -7.368 1.00 0.00 C ATOM 277 C TYR A 19 -13.741 -0.175 -8.855 1.00 0.00 C ATOM 278 O TYR A 19 -12.759 0.409 -9.269 1.00 0.00 O ATOM 279 CB TYR A 19 -13.031 0.657 -6.564 1.00 0.00 C ATOM 280 CG TYR A 19 -11.824 -0.222 -6.069 1.00 0.00 C ATOM 281 CD1 TYR A 19 -11.777 -1.620 -6.195 1.00 0.00 C ATOM 282 CD2 TYR A 19 -10.892 0.371 -5.249 1.00 0.00 C ATOM 283 CE1 TYR A 19 -10.855 -2.345 -5.478 1.00 0.00 C ATOM 284 CE2 TYR A 19 -9.998 -0.361 -4.559 1.00 0.00 C ATOM 285 CZ TYR A 19 -9.959 -1.709 -4.655 1.00 0.00 C ATOM 286 OH TYR A 19 -9.044 -2.414 -3.925 1.00 0.00 O ATOM 0 H TYR A 19 -14.283 -2.256 -7.402 1.00 0.00 H new ATOM 0 HA TYR A 19 -15.082 0.373 -7.317 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.646 1.461 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -13.503 1.124 -5.700 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -12.466 -2.126 -6.856 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -10.877 1.447 -5.157 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.835 -3.421 -5.563 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.294 0.141 -3.912 1.00 0.00 H new ATOM 0 HH TYR A 19 -8.145 -2.247 -4.278 1.00 0.00 H new ATOM 296 N GLY A 20 -14.526 -0.867 -9.626 1.00 0.00 N ATOM 297 CA GLY A 20 -14.239 -0.954 -11.086 1.00 0.00 C ATOM 298 C GLY A 20 -13.041 -1.832 -11.399 1.00 0.00 C ATOM 299 O GLY A 20 -12.596 -1.876 -12.527 1.00 0.00 O ATOM 0 H GLY A 20 -15.353 -1.376 -9.313 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.116 -1.346 -11.601 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.061 0.048 -11.477 1.00 0.00 H new ATOM 303 N VAL A 21 -12.529 -2.522 -10.420 1.00 0.00 N ATOM 304 CA VAL A 21 -11.345 -3.396 -10.720 1.00 0.00 C ATOM 305 C VAL A 21 -11.232 -4.569 -9.785 1.00 0.00 C ATOM 306 O VAL A 21 -11.472 -4.463 -8.598 1.00 0.00 O ATOM 307 CB VAL A 21 -10.000 -2.572 -10.584 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.785 -1.669 -11.823 1.00 0.00 C ATOM 309 CG2 VAL A 21 -10.000 -1.717 -9.268 1.00 0.00 C ATOM 0 H VAL A 21 -12.859 -2.526 -9.455 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.498 -3.758 -11.737 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.173 -3.279 -10.529 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.855 -1.111 -11.710 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.730 -2.287 -12.719 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.618 -0.972 -11.914 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.066 -1.160 -9.196 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.838 -1.020 -9.287 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.096 -2.377 -8.406 1.00 0.00 H new ATOM 319 N TRP A 22 -10.862 -5.677 -10.354 1.00 0.00 N ATOM 320 CA TRP A 22 -10.707 -6.891 -9.523 1.00 0.00 C ATOM 321 C TRP A 22 -9.436 -6.663 -8.783 1.00 0.00 C ATOM 322 O TRP A 22 -8.395 -7.163 -9.158 1.00 0.00 O ATOM 323 CB TRP A 22 -10.547 -8.138 -10.420 1.00 0.00 C ATOM 324 CG TRP A 22 -11.738 -8.257 -11.358 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.700 -7.929 -12.627 1.00 0.00 C ATOM 326 CD2 TRP A 22 -12.920 -8.688 -11.010 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.953 -8.178 -13.056 1.00 0.00 N ATOM 328 CE2 TRP A 22 -13.795 -8.670 -12.077 1.00 0.00 C ATOM 329 CE3 TRP A 22 -13.348 -9.121 -9.773 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -15.100 -9.088 -11.905 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -14.651 -9.539 -9.600 1.00 0.00 C ATOM 332 CH2 TRP A 22 -15.528 -9.523 -10.667 1.00 0.00 C ATOM 0 H TRP A 22 -10.663 -5.792 -11.348 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.566 -7.059 -8.873 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -9.625 -8.066 -10.997 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -10.468 -9.033 -9.803 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.863 -7.549 -13.194 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -13.253 -8.018 -14.018 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -12.662 -9.133 -8.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -15.786 -9.075 -12.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -14.985 -9.879 -8.631 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -16.548 -9.851 -10.533 1.00 0.00 H new ATOM 343 N SER A 23 -9.531 -5.882 -7.743 1.00 0.00 N ATOM 344 CA SER A 23 -8.329 -5.569 -6.935 1.00 0.00 C ATOM 345 C SER A 23 -8.215 -6.359 -5.647 1.00 0.00 C ATOM 346 O SER A 23 -9.135 -6.981 -5.177 1.00 0.00 O ATOM 347 CB SER A 23 -8.377 -4.050 -6.591 1.00 0.00 C ATOM 348 OG SER A 23 -9.428 -3.554 -7.385 1.00 0.00 O ATOM 0 H SER A 23 -10.395 -5.447 -7.420 1.00 0.00 H new ATOM 0 HA SER A 23 -7.459 -5.844 -7.531 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.567 -3.887 -5.530 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.433 -3.558 -6.825 1.00 0.00 H new ATOM 0 HG SER A 23 -9.895 -2.841 -6.901 1.00 0.00 H new ATOM 354 N CYS A 24 -7.053 -6.271 -5.127 1.00 0.00 N ATOM 355 CA CYS A 24 -6.685 -6.933 -3.885 1.00 0.00 C ATOM 356 C CYS A 24 -7.719 -6.781 -2.772 1.00 0.00 C ATOM 357 O CYS A 24 -8.802 -6.264 -2.955 1.00 0.00 O ATOM 358 CB CYS A 24 -5.425 -6.177 -3.476 1.00 0.00 C ATOM 359 SG CYS A 24 -5.343 -4.462 -4.083 1.00 0.00 S ATOM 0 H CYS A 24 -6.295 -5.730 -5.543 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.578 -8.008 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.359 -6.168 -2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.555 -6.721 -3.843 1.00 0.00 H new ATOM 364 N GLU A 25 -7.309 -7.253 -1.622 1.00 0.00 N ATOM 365 CA GLU A 25 -8.152 -7.201 -0.404 1.00 0.00 C ATOM 366 C GLU A 25 -7.383 -6.393 0.630 1.00 0.00 C ATOM 367 O GLU A 25 -7.918 -5.524 1.288 1.00 0.00 O ATOM 368 CB GLU A 25 -8.379 -8.665 0.132 1.00 0.00 C ATOM 369 CG GLU A 25 -7.644 -9.678 -0.760 1.00 0.00 C ATOM 370 CD GLU A 25 -7.779 -11.078 -0.154 1.00 0.00 C ATOM 371 OE1 GLU A 25 -8.763 -11.275 0.540 1.00 0.00 O ATOM 372 OE2 GLU A 25 -6.889 -11.871 -0.419 1.00 0.00 O ATOM 0 H GLU A 25 -6.396 -7.684 -1.480 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.122 -6.749 -0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.019 -8.744 1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.445 -8.892 0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.061 -9.663 -1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.592 -9.407 -0.847 1.00 0.00 H new ATOM 379 N GLY A 26 -6.120 -6.715 0.738 1.00 0.00 N ATOM 380 CA GLY A 26 -5.248 -6.004 1.708 1.00 0.00 C ATOM 381 C GLY A 26 -4.809 -4.663 1.118 1.00 0.00 C ATOM 382 O GLY A 26 -5.120 -3.625 1.664 1.00 0.00 O ATOM 0 H GLY A 26 -5.658 -7.442 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.784 -5.843 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.375 -6.613 1.941 1.00 0.00 H new ATOM 386 N CYS A 27 -4.086 -4.694 0.005 1.00 0.00 N ATOM 387 CA CYS A 27 -3.657 -3.396 -0.574 1.00 0.00 C ATOM 388 C CYS A 27 -4.903 -2.510 -0.765 1.00 0.00 C ATOM 389 O CYS A 27 -4.837 -1.305 -0.636 1.00 0.00 O ATOM 390 CB CYS A 27 -2.906 -3.612 -1.950 1.00 0.00 C ATOM 391 SG CYS A 27 -2.456 -5.296 -2.488 1.00 0.00 S ATOM 0 H CYS A 27 -3.793 -5.532 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.957 -2.907 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.530 -3.178 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.987 -3.027 -1.913 1.00 0.00 H new ATOM 396 N LYS A 28 -6.018 -3.137 -1.076 1.00 0.00 N ATOM 397 CA LYS A 28 -7.272 -2.351 -1.270 1.00 0.00 C ATOM 398 C LYS A 28 -7.489 -1.528 -0.019 1.00 0.00 C ATOM 399 O LYS A 28 -7.974 -0.414 -0.066 1.00 0.00 O ATOM 400 CB LYS A 28 -8.458 -3.353 -1.419 1.00 0.00 C ATOM 401 CG LYS A 28 -9.822 -2.581 -1.433 1.00 0.00 C ATOM 402 CD LYS A 28 -10.498 -2.669 -0.050 1.00 0.00 C ATOM 403 CE LYS A 28 -11.888 -2.035 -0.132 1.00 0.00 C ATOM 404 NZ LYS A 28 -12.827 -2.935 -0.857 1.00 0.00 N ATOM 0 H LYS A 28 -6.108 -4.145 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.207 -1.712 -2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.346 -3.925 -2.340 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.445 -4.068 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.655 -1.537 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.479 -3.002 -2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.577 -3.710 0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.894 -2.155 0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.265 -1.838 0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.827 -1.074 -0.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.517 -2.364 -1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.293 -3.533 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.328 -3.537 -0.173 1.00 0.00 H new ATOM 418 N ALA A 29 -7.116 -2.116 1.091 1.00 0.00 N ATOM 419 CA ALA A 29 -7.269 -1.425 2.383 1.00 0.00 C ATOM 420 C ALA A 29 -6.368 -0.200 2.406 1.00 0.00 C ATOM 421 O ALA A 29 -6.802 0.894 2.701 1.00 0.00 O ATOM 422 CB ALA A 29 -6.845 -2.406 3.504 1.00 0.00 C ATOM 0 H ALA A 29 -6.711 -3.051 1.145 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.302 -1.109 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.949 -1.918 4.473 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.481 -3.291 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.806 -2.701 3.356 1.00 0.00 H new ATOM 428 N PHE A 30 -5.121 -0.417 2.091 1.00 0.00 N ATOM 429 CA PHE A 30 -4.160 0.709 2.079 1.00 0.00 C ATOM 430 C PHE A 30 -4.707 1.816 1.220 1.00 0.00 C ATOM 431 O PHE A 30 -4.741 2.968 1.607 1.00 0.00 O ATOM 432 CB PHE A 30 -2.836 0.202 1.441 1.00 0.00 C ATOM 433 CG PHE A 30 -1.924 1.399 1.078 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.159 2.145 -0.078 1.00 0.00 C ATOM 435 CD2 PHE A 30 -0.885 1.771 1.912 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.371 3.241 -0.379 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.101 2.866 1.605 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.346 3.600 0.463 1.00 0.00 C ATOM 0 H PHE A 30 -4.731 -1.326 1.842 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.992 1.074 3.092 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.319 -0.460 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.055 -0.382 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.963 1.864 -0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.686 1.202 2.808 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.561 3.814 -1.275 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.708 3.149 2.262 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.268 4.457 0.230 1.00 0.00 H new ATOM 448 N PHE A 31 -5.123 1.433 0.066 1.00 0.00 N ATOM 449 CA PHE A 31 -5.681 2.415 -0.875 1.00 0.00 C ATOM 450 C PHE A 31 -6.772 3.244 -0.234 1.00 0.00 C ATOM 451 O PHE A 31 -6.723 4.450 -0.273 1.00 0.00 O ATOM 452 CB PHE A 31 -6.265 1.640 -2.069 1.00 0.00 C ATOM 453 CG PHE A 31 -6.831 2.625 -3.111 1.00 0.00 C ATOM 454 CD1 PHE A 31 -6.048 3.636 -3.637 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.153 2.534 -3.506 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.584 4.537 -4.521 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.684 3.418 -4.384 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.902 4.433 -4.903 1.00 0.00 C ATOM 0 H PHE A 31 -5.101 0.471 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.892 3.098 -1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.492 1.021 -2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -7.052 0.968 -1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.010 3.716 -3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.773 1.744 -3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.970 5.331 -4.919 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.719 3.330 -4.679 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.322 5.139 -5.603 1.00 0.00 H new ATOM 468 N LYS A 32 -7.731 2.592 0.357 1.00 0.00 N ATOM 469 CA LYS A 32 -8.832 3.354 1.003 1.00 0.00 C ATOM 470 C LYS A 32 -8.323 4.151 2.160 1.00 0.00 C ATOM 471 O LYS A 32 -8.743 5.269 2.381 1.00 0.00 O ATOM 472 CB LYS A 32 -9.901 2.360 1.505 1.00 0.00 C ATOM 473 CG LYS A 32 -10.460 1.546 0.316 1.00 0.00 C ATOM 474 CD LYS A 32 -11.587 2.339 -0.394 1.00 0.00 C ATOM 475 CE LYS A 32 -12.821 2.479 0.532 1.00 0.00 C ATOM 476 NZ LYS A 32 -14.074 2.464 -0.273 1.00 0.00 N ATOM 0 H LYS A 32 -7.801 1.576 0.421 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.260 4.040 0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.467 1.688 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.709 2.900 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.660 1.325 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.846 0.590 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.222 3.327 -0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.872 1.831 -1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.836 1.664 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.756 3.408 1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.693 3.241 0.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.841 2.584 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.563 1.556 -0.137 1.00 0.00 H new ATOM 490 N ARG A 33 -7.436 3.584 2.878 1.00 0.00 N ATOM 491 CA ARG A 33 -6.895 4.309 4.020 1.00 0.00 C ATOM 492 C ARG A 33 -6.160 5.539 3.524 1.00 0.00 C ATOM 493 O ARG A 33 -5.839 6.430 4.286 1.00 0.00 O ATOM 494 CB ARG A 33 -5.896 3.388 4.734 1.00 0.00 C ATOM 495 CG ARG A 33 -5.604 3.937 6.137 1.00 0.00 C ATOM 496 CD ARG A 33 -4.347 3.263 6.692 1.00 0.00 C ATOM 497 NE ARG A 33 -3.990 3.899 7.993 1.00 0.00 N ATOM 498 CZ ARG A 33 -3.711 5.175 8.027 1.00 0.00 C ATOM 499 NH1 ARG A 33 -2.510 5.566 7.700 1.00 0.00 N ATOM 500 NH2 ARG A 33 -4.643 6.014 8.386 1.00 0.00 N ATOM 0 H ARG A 33 -7.059 2.648 2.726 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.695 4.609 4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.302 2.379 4.804 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.972 3.321 4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.463 5.017 6.095 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.452 3.751 6.797 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.521 2.196 6.830 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.523 3.363 5.985 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.964 3.343 8.848 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.808 4.880 7.424 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.273 6.558 7.720 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.571 5.670 8.634 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.444 7.014 8.419 1.00 0.00 H new ATOM 514 N SER A 34 -5.915 5.568 2.223 1.00 0.00 N ATOM 515 CA SER A 34 -5.187 6.739 1.626 1.00 0.00 C ATOM 516 C SER A 34 -6.002 7.619 0.646 1.00 0.00 C ATOM 517 O SER A 34 -6.410 8.705 0.999 1.00 0.00 O ATOM 518 CB SER A 34 -4.002 6.180 0.825 1.00 0.00 C ATOM 519 OG SER A 34 -3.350 7.341 0.351 1.00 0.00 O ATOM 0 H SER A 34 -6.185 4.840 1.562 1.00 0.00 H new ATOM 0 HA SER A 34 -4.921 7.379 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.344 5.576 1.450 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.336 5.544 0.005 1.00 0.00 H new ATOM 0 HG SER A 34 -2.604 7.563 0.946 1.00 0.00 H new ATOM 525 N ILE A 35 -6.274 7.083 -0.543 1.00 0.00 N ATOM 526 CA ILE A 35 -7.052 7.864 -1.598 1.00 0.00 C ATOM 527 C ILE A 35 -6.675 9.347 -1.606 1.00 0.00 C ATOM 528 O ILE A 35 -5.842 9.792 -0.851 1.00 0.00 O ATOM 529 CB ILE A 35 -8.593 7.710 -1.432 1.00 0.00 C ATOM 530 CG1 ILE A 35 -8.932 6.305 -0.960 1.00 0.00 C ATOM 531 CG2 ILE A 35 -9.283 7.928 -2.832 1.00 0.00 C ATOM 532 CD1 ILE A 35 -8.655 5.301 -2.113 1.00 0.00 C ATOM 0 H ILE A 35 -5.993 6.145 -0.828 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.770 7.430 -2.557 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.943 8.441 -0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.334 6.048 -0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -9.978 6.252 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -10.363 7.822 -2.726 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.051 8.927 -3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.913 7.186 -3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.896 4.291 -1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.272 5.557 -2.974 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.603 5.350 -2.393 1.00 0.00 H new ATOM 544 N GLN A 36 -7.259 10.065 -2.529 1.00 0.00 N ATOM 545 CA GLN A 36 -6.976 11.510 -2.645 1.00 0.00 C ATOM 546 C GLN A 36 -5.512 11.723 -2.963 1.00 0.00 C ATOM 547 O GLN A 36 -4.655 11.006 -2.488 1.00 0.00 O ATOM 548 CB GLN A 36 -7.313 12.228 -1.337 1.00 0.00 C ATOM 549 CG GLN A 36 -8.727 11.839 -0.900 1.00 0.00 C ATOM 550 CD GLN A 36 -9.726 12.288 -1.968 1.00 0.00 C ATOM 551 OE1 GLN A 36 -9.915 13.466 -2.200 1.00 0.00 O ATOM 552 NE2 GLN A 36 -10.384 11.384 -2.639 1.00 0.00 N ATOM 0 H GLN A 36 -7.925 9.701 -3.210 1.00 0.00 H new ATOM 0 HA GLN A 36 -7.592 11.918 -3.447 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.593 11.958 -0.564 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.245 13.307 -1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.792 10.761 -0.755 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.966 12.304 0.056 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.229 10.394 -2.448 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.054 11.667 -3.355 1.00 0.00 H new ATOM 561 N GLY A 37 -5.251 12.708 -3.750 1.00 0.00 N ATOM 562 CA GLY A 37 -3.839 12.991 -4.118 1.00 0.00 C ATOM 563 C GLY A 37 -3.132 13.685 -2.967 1.00 0.00 C ATOM 564 O GLY A 37 -2.222 13.145 -2.371 1.00 0.00 O ATOM 0 H GLY A 37 -5.946 13.333 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.325 12.062 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.805 13.619 -5.008 1.00 0.00 H new ATOM 568 N HIS A 38 -3.575 14.887 -2.696 1.00 0.00 N ATOM 569 CA HIS A 38 -2.972 15.695 -1.582 1.00 0.00 C ATOM 570 C HIS A 38 -2.544 14.805 -0.420 1.00 0.00 C ATOM 571 O HIS A 38 -3.358 14.380 0.377 1.00 0.00 O ATOM 572 CB HIS A 38 -4.034 16.684 -1.078 1.00 0.00 C ATOM 573 CG HIS A 38 -3.369 17.734 -0.185 1.00 0.00 C ATOM 574 ND1 HIS A 38 -3.194 18.930 -0.500 1.00 0.00 N ATOM 575 CD2 HIS A 38 -2.850 17.607 1.089 1.00 0.00 C ATOM 576 CE1 HIS A 38 -2.623 19.576 0.431 1.00 0.00 C ATOM 577 NE2 HIS A 38 -2.362 18.813 1.493 1.00 0.00 N ATOM 0 H HIS A 38 -4.332 15.349 -3.199 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.091 16.213 -1.960 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -4.526 17.168 -1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -4.806 16.153 -0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.834 16.698 1.671 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.376 20.626 0.370 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.915 19.066 2.374 1.00 0.00 H new ATOM 585 N ASN A 39 -1.271 14.548 -0.349 1.00 0.00 N ATOM 586 CA ASN A 39 -0.753 13.692 0.739 1.00 0.00 C ATOM 587 C ASN A 39 0.785 13.730 0.758 1.00 0.00 C ATOM 588 O ASN A 39 1.413 13.938 -0.260 1.00 0.00 O ATOM 589 CB ASN A 39 -1.240 12.272 0.462 1.00 0.00 C ATOM 590 CG ASN A 39 -0.580 11.742 -0.807 1.00 0.00 C ATOM 591 OD1 ASN A 39 0.099 12.458 -1.515 1.00 0.00 O ATOM 592 ND2 ASN A 39 -0.756 10.500 -1.137 1.00 0.00 N ATOM 0 H ASN A 39 -0.568 14.897 -1.001 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.107 14.042 1.709 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.002 11.624 1.306 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.324 12.264 0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.326 10.132 -1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.325 9.892 -0.548 1.00 0.00 H new ATOM 599 N ASP A 40 1.359 13.544 1.918 1.00 0.00 N ATOM 600 CA ASP A 40 2.857 13.570 2.020 1.00 0.00 C ATOM 601 C ASP A 40 3.452 12.254 1.639 1.00 0.00 C ATOM 602 O ASP A 40 4.561 11.916 1.999 1.00 0.00 O ATOM 603 CB ASP A 40 3.208 13.845 3.456 1.00 0.00 C ATOM 604 CG ASP A 40 4.719 14.046 3.586 1.00 0.00 C ATOM 605 OD1 ASP A 40 5.152 15.134 3.244 1.00 0.00 O ATOM 606 OD2 ASP A 40 5.356 13.100 4.021 1.00 0.00 O ATOM 0 H ASP A 40 0.865 13.376 2.794 1.00 0.00 H new ATOM 0 HA ASP A 40 3.247 14.333 1.346 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.681 14.733 3.806 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.886 13.015 4.085 1.00 0.00 H new ATOM 611 N TYR A 41 2.708 11.568 0.935 1.00 0.00 N ATOM 612 CA TYR A 41 3.139 10.226 0.463 1.00 0.00 C ATOM 613 C TYR A 41 4.461 10.315 -0.287 1.00 0.00 C ATOM 614 O TYR A 41 4.577 11.031 -1.260 1.00 0.00 O ATOM 615 CB TYR A 41 2.060 9.665 -0.495 1.00 0.00 C ATOM 616 CG TYR A 41 0.921 9.024 0.310 1.00 0.00 C ATOM 617 CD1 TYR A 41 0.469 9.600 1.476 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.312 7.877 -0.149 1.00 0.00 C ATOM 619 CE1 TYR A 41 -0.572 9.058 2.173 1.00 0.00 C ATOM 620 CE2 TYR A 41 -0.747 7.309 0.556 1.00 0.00 C ATOM 621 CZ TYR A 41 -1.193 7.906 1.731 1.00 0.00 C ATOM 622 OH TYR A 41 -2.232 7.361 2.448 1.00 0.00 O ATOM 0 H TYR A 41 1.776 11.852 0.631 1.00 0.00 H new ATOM 0 HA TYR A 41 3.268 9.574 1.327 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.667 10.466 -1.121 1.00 0.00 H new ATOM 0 HB3 TYR A 41 2.504 8.927 -1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.946 10.496 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.658 7.415 -1.062 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.914 9.535 3.080 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.220 6.409 0.192 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.715 8.073 2.917 1.00 0.00 H new ATOM 632 N MET A 42 5.433 9.578 0.180 1.00 0.00 N ATOM 633 CA MET A 42 6.759 9.600 -0.489 1.00 0.00 C ATOM 634 C MET A 42 7.510 8.297 -0.216 1.00 0.00 C ATOM 635 O MET A 42 7.454 7.754 0.870 1.00 0.00 O ATOM 636 CB MET A 42 7.581 10.811 0.071 1.00 0.00 C ATOM 637 CG MET A 42 7.664 11.920 -0.992 1.00 0.00 C ATOM 638 SD MET A 42 8.261 13.546 -0.458 1.00 0.00 S ATOM 639 CE MET A 42 6.649 14.257 -0.034 1.00 0.00 C ATOM 0 H MET A 42 5.364 8.965 0.992 1.00 0.00 H new ATOM 0 HA MET A 42 6.625 9.703 -1.566 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.109 11.196 0.975 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.583 10.485 0.349 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.314 11.570 -1.794 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.670 12.050 -1.421 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.784 15.277 0.325 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.011 14.265 -0.918 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.180 13.657 0.746 1.00 0.00 H new ATOM 649 N CYS A 43 8.192 7.830 -1.212 1.00 0.00 N ATOM 650 CA CYS A 43 8.957 6.570 -1.054 1.00 0.00 C ATOM 651 C CYS A 43 10.219 6.809 -0.188 1.00 0.00 C ATOM 652 O CYS A 43 10.750 7.902 -0.179 1.00 0.00 O ATOM 653 CB CYS A 43 9.392 6.119 -2.461 1.00 0.00 C ATOM 654 SG CYS A 43 8.081 5.809 -3.660 1.00 0.00 S ATOM 0 H CYS A 43 8.255 8.266 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 43 8.341 5.816 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 43 10.054 6.881 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 43 9.980 5.207 -2.358 1.00 0.00 H new ATOM 659 N PRO A 44 10.687 5.777 0.534 1.00 0.00 N ATOM 660 CA PRO A 44 11.881 5.929 1.378 1.00 0.00 C ATOM 661 C PRO A 44 13.140 6.293 0.555 1.00 0.00 C ATOM 662 O PRO A 44 14.248 6.134 1.026 1.00 0.00 O ATOM 663 CB PRO A 44 12.073 4.531 2.059 1.00 0.00 C ATOM 664 CG PRO A 44 11.002 3.569 1.445 1.00 0.00 C ATOM 665 CD PRO A 44 10.054 4.437 0.581 1.00 0.00 C ATOM 0 HA PRO A 44 11.749 6.740 2.094 1.00 0.00 H new ATOM 0 HB2 PRO A 44 13.079 4.151 1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.947 4.608 3.139 1.00 0.00 H new ATOM 0 HG2 PRO A 44 11.478 2.798 0.839 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.447 3.058 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.941 4.020 -0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.057 4.488 1.020 1.00 0.00 H new ATOM 673 N ALA A 45 12.951 6.775 -0.654 1.00 0.00 N ATOM 674 CA ALA A 45 14.126 7.140 -1.482 1.00 0.00 C ATOM 675 C ALA A 45 13.719 8.124 -2.485 1.00 0.00 C ATOM 676 O ALA A 45 14.505 8.944 -2.922 1.00 0.00 O ATOM 677 CB ALA A 45 14.642 5.888 -2.190 1.00 0.00 C ATOM 0 H ALA A 45 12.042 6.926 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 45 14.909 7.560 -0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 45 15.506 6.146 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 45 14.932 5.144 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.856 5.480 -2.826 1.00 0.00 H new ATOM 683 N THR A 46 12.503 8.031 -2.867 1.00 0.00 N ATOM 684 CA THR A 46 11.999 8.963 -3.852 1.00 0.00 C ATOM 685 C THR A 46 12.901 8.981 -5.088 1.00 0.00 C ATOM 686 O THR A 46 13.604 9.938 -5.340 1.00 0.00 O ATOM 687 CB THR A 46 11.979 10.355 -3.173 1.00 0.00 C ATOM 688 OG1 THR A 46 10.750 10.397 -2.473 1.00 0.00 O ATOM 689 CG2 THR A 46 11.871 11.510 -4.196 1.00 0.00 C ATOM 0 H THR A 46 11.833 7.339 -2.532 1.00 0.00 H new ATOM 0 HA THR A 46 11.002 8.676 -4.188 1.00 0.00 H new ATOM 0 HB THR A 46 12.886 10.475 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 46 10.666 11.257 -2.011 1.00 0.00 H new ATOM 0 HG21 THR A 46 11.861 12.464 -3.668 1.00 0.00 H new ATOM 0 HG22 THR A 46 12.725 11.478 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 46 10.950 11.403 -4.770 1.00 0.00 H new ATOM 697 N ASN A 47 12.871 7.907 -5.831 1.00 0.00 N ATOM 698 CA ASN A 47 13.721 7.836 -7.060 1.00 0.00 C ATOM 699 C ASN A 47 13.086 6.933 -8.114 1.00 0.00 C ATOM 700 O ASN A 47 13.752 6.107 -8.703 1.00 0.00 O ATOM 701 CB ASN A 47 15.086 7.247 -6.661 1.00 0.00 C ATOM 702 CG ASN A 47 15.992 7.180 -7.893 1.00 0.00 C ATOM 703 OD1 ASN A 47 16.341 8.186 -8.477 1.00 0.00 O ATOM 704 ND2 ASN A 47 16.393 6.013 -8.319 1.00 0.00 N ATOM 0 H ASN A 47 12.301 7.082 -5.645 1.00 0.00 H new ATOM 0 HA ASN A 47 13.826 8.836 -7.481 1.00 0.00 H new ATOM 0 HB2 ASN A 47 15.548 7.863 -5.889 1.00 0.00 H new ATOM 0 HB3 ASN A 47 14.955 6.251 -6.238 1.00 0.00 H new ATOM 0 HD21 ASN A 47 16.997 5.949 -9.139 1.00 0.00 H new ATOM 0 HD22 ASN A 47 16.103 5.165 -7.832 1.00 0.00 H new ATOM 711 N GLN A 48 11.809 7.116 -8.337 1.00 0.00 N ATOM 712 CA GLN A 48 11.112 6.277 -9.349 1.00 0.00 C ATOM 713 C GLN A 48 11.211 4.796 -8.985 1.00 0.00 C ATOM 714 O GLN A 48 12.282 4.290 -8.723 1.00 0.00 O ATOM 715 CB GLN A 48 11.785 6.508 -10.720 1.00 0.00 C ATOM 716 CG GLN A 48 10.818 6.094 -11.832 1.00 0.00 C ATOM 717 CD GLN A 48 11.434 6.440 -13.190 1.00 0.00 C ATOM 718 OE1 GLN A 48 12.179 7.390 -13.322 1.00 0.00 O ATOM 719 NE2 GLN A 48 11.149 5.696 -14.224 1.00 0.00 N ATOM 0 H GLN A 48 11.225 7.806 -7.864 1.00 0.00 H new ATOM 0 HA GLN A 48 10.059 6.555 -9.382 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.059 7.557 -10.832 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.706 5.929 -10.788 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.614 5.025 -11.774 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.864 6.607 -11.711 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.524 4.897 -14.120 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.551 5.914 -15.136 1.00 0.00 H new ATOM 728 N CYS A 49 10.096 4.126 -8.977 1.00 0.00 N ATOM 729 CA CYS A 49 10.132 2.688 -8.629 1.00 0.00 C ATOM 730 C CYS A 49 8.754 2.040 -8.816 1.00 0.00 C ATOM 731 O CYS A 49 7.745 2.592 -8.426 1.00 0.00 O ATOM 732 CB CYS A 49 10.575 2.574 -7.137 1.00 0.00 C ATOM 733 SG CYS A 49 10.332 4.038 -6.094 1.00 0.00 S ATOM 0 H CYS A 49 9.175 4.507 -9.193 1.00 0.00 H new ATOM 0 HA CYS A 49 10.830 2.167 -9.284 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.034 1.742 -6.685 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.634 2.315 -7.116 1.00 0.00 H new ATOM 738 N THR A 50 8.748 0.873 -9.417 1.00 0.00 N ATOM 739 CA THR A 50 7.457 0.153 -9.648 1.00 0.00 C ATOM 740 C THR A 50 7.250 -0.908 -8.576 1.00 0.00 C ATOM 741 O THR A 50 8.146 -1.671 -8.277 1.00 0.00 O ATOM 742 CB THR A 50 7.528 -0.537 -11.016 1.00 0.00 C ATOM 743 OG1 THR A 50 7.877 0.483 -11.931 1.00 0.00 O ATOM 744 CG2 THR A 50 6.134 -1.000 -11.468 1.00 0.00 C ATOM 0 H THR A 50 9.580 0.390 -9.756 1.00 0.00 H new ATOM 0 HA THR A 50 6.631 0.864 -9.612 1.00 0.00 H new ATOM 0 HB THR A 50 8.215 -1.382 -10.968 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.941 0.105 -12.833 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.210 -1.486 -12.441 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.731 -1.704 -10.740 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.471 -0.138 -11.544 1.00 0.00 H new ATOM 752 N ILE A 51 6.067 -0.942 -8.009 1.00 0.00 N ATOM 753 CA ILE A 51 5.788 -1.955 -6.948 1.00 0.00 C ATOM 754 C ILE A 51 5.271 -3.266 -7.561 1.00 0.00 C ATOM 755 O ILE A 51 5.094 -3.368 -8.759 1.00 0.00 O ATOM 756 CB ILE A 51 4.734 -1.340 -5.963 1.00 0.00 C ATOM 757 CG1 ILE A 51 5.032 -1.800 -4.530 1.00 0.00 C ATOM 758 CG2 ILE A 51 3.292 -1.796 -6.343 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.925 -1.318 -3.582 1.00 0.00 C ATOM 0 H ILE A 51 5.292 -0.318 -8.234 1.00 0.00 H new ATOM 0 HA ILE A 51 6.705 -2.198 -6.411 1.00 0.00 H new ATOM 0 HB ILE A 51 4.798 -0.254 -6.032 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.103 -2.887 -4.496 1.00 0.00 H new ATOM 0 HG13 ILE A 51 5.996 -1.407 -4.206 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.577 -1.358 -5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.061 -1.466 -7.356 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.229 -2.883 -6.292 1.00 0.00 H new ATOM 0 HD11 ILE A 51 4.145 -1.649 -2.567 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.874 -0.229 -3.605 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.968 -1.733 -3.899 1.00 0.00 H new ATOM 771 N ASP A 52 5.040 -4.239 -6.719 1.00 0.00 N ATOM 772 CA ASP A 52 4.537 -5.549 -7.223 1.00 0.00 C ATOM 773 C ASP A 52 3.762 -6.285 -6.134 1.00 0.00 C ATOM 774 O ASP A 52 2.565 -6.459 -6.232 1.00 0.00 O ATOM 775 CB ASP A 52 5.750 -6.403 -7.633 1.00 0.00 C ATOM 776 CG ASP A 52 6.845 -6.267 -6.575 1.00 0.00 C ATOM 777 OD1 ASP A 52 7.333 -5.157 -6.440 1.00 0.00 O ATOM 778 OD2 ASP A 52 7.132 -7.281 -5.959 1.00 0.00 O ATOM 0 H ASP A 52 5.177 -4.183 -5.710 1.00 0.00 H new ATOM 0 HA ASP A 52 3.872 -5.378 -8.069 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.456 -7.447 -7.736 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.125 -6.080 -8.604 1.00 0.00 H new ATOM 783 N LYS A 53 4.460 -6.710 -5.117 1.00 0.00 N ATOM 784 CA LYS A 53 3.777 -7.434 -4.017 1.00 0.00 C ATOM 785 C LYS A 53 4.721 -7.656 -2.842 1.00 0.00 C ATOM 786 O LYS A 53 5.818 -8.151 -3.008 1.00 0.00 O ATOM 787 CB LYS A 53 3.312 -8.805 -4.550 1.00 0.00 C ATOM 788 CG LYS A 53 4.541 -9.657 -4.914 1.00 0.00 C ATOM 789 CD LYS A 53 4.116 -10.779 -5.872 1.00 0.00 C ATOM 790 CE LYS A 53 5.222 -11.837 -5.935 1.00 0.00 C ATOM 791 NZ LYS A 53 5.201 -12.685 -4.711 1.00 0.00 N ATOM 0 H LYS A 53 5.466 -6.587 -5.003 1.00 0.00 H new ATOM 0 HA LYS A 53 2.930 -6.840 -3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.712 -9.316 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.677 -8.671 -5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 53 5.304 -9.034 -5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.984 -10.081 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.184 -11.230 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.929 -10.373 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.088 -12.460 -6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.193 -11.352 -6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.771 -13.540 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.597 -12.150 -3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.221 -12.957 -4.494 1.00 0.00 H new ATOM 805 N ASN A 54 4.283 -7.277 -1.672 1.00 0.00 N ATOM 806 CA ASN A 54 5.142 -7.460 -0.482 1.00 0.00 C ATOM 807 C ASN A 54 4.330 -7.261 0.807 1.00 0.00 C ATOM 808 O ASN A 54 3.873 -8.218 1.398 1.00 0.00 O ATOM 809 CB ASN A 54 6.304 -6.436 -0.558 1.00 0.00 C ATOM 810 CG ASN A 54 7.472 -6.928 0.299 1.00 0.00 C ATOM 811 OD1 ASN A 54 7.945 -6.237 1.180 1.00 0.00 O ATOM 812 ND2 ASN A 54 7.968 -8.114 0.073 1.00 0.00 N ATOM 0 H ASN A 54 3.373 -6.852 -1.495 1.00 0.00 H new ATOM 0 HA ASN A 54 5.542 -8.474 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.625 -6.310 -1.592 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.967 -5.460 -0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.748 -8.456 0.634 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.576 -8.699 -0.665 1.00 0.00 H new ATOM 819 N ARG A 55 4.156 -6.027 1.215 1.00 0.00 N ATOM 820 CA ARG A 55 3.382 -5.754 2.449 1.00 0.00 C ATOM 821 C ARG A 55 2.668 -4.423 2.320 1.00 0.00 C ATOM 822 O ARG A 55 1.642 -4.316 1.681 1.00 0.00 O ATOM 823 CB ARG A 55 4.373 -5.687 3.658 1.00 0.00 C ATOM 824 CG ARG A 55 4.814 -7.130 4.102 1.00 0.00 C ATOM 825 CD ARG A 55 6.242 -7.422 3.608 1.00 0.00 C ATOM 826 NE ARG A 55 6.690 -8.733 4.164 1.00 0.00 N ATOM 827 CZ ARG A 55 7.142 -8.793 5.388 1.00 0.00 C ATOM 828 NH1 ARG A 55 8.283 -8.224 5.666 1.00 0.00 N ATOM 829 NH2 ARG A 55 6.438 -9.420 6.290 1.00 0.00 N ATOM 0 H ARG A 55 4.520 -5.201 0.740 1.00 0.00 H new ATOM 0 HA ARG A 55 2.648 -6.544 2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.251 -5.103 3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.899 -5.174 4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.772 -7.213 5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.123 -7.870 3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.266 -7.447 2.519 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.919 -6.628 3.923 1.00 0.00 H new ATOM 0 HE ARG A 55 6.643 -9.576 3.592 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.805 -7.743 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.653 -8.260 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 55 5.551 -9.853 6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 55 6.775 -9.477 7.251 1.00 0.00 H new ATOM 843 N ARG A 56 3.248 -3.452 2.910 1.00 0.00 N ATOM 844 CA ARG A 56 2.668 -2.077 2.874 1.00 0.00 C ATOM 845 C ARG A 56 3.562 -1.100 3.635 1.00 0.00 C ATOM 846 O ARG A 56 3.096 -0.098 4.141 1.00 0.00 O ATOM 847 CB ARG A 56 1.281 -2.096 3.562 1.00 0.00 C ATOM 848 CG ARG A 56 1.441 -2.585 5.012 1.00 0.00 C ATOM 849 CD ARG A 56 0.079 -3.050 5.550 1.00 0.00 C ATOM 850 NE ARG A 56 -0.996 -2.205 4.960 1.00 0.00 N ATOM 851 CZ ARG A 56 -2.234 -2.614 5.014 1.00 0.00 C ATOM 852 NH1 ARG A 56 -2.540 -3.770 4.490 1.00 0.00 N ATOM 853 NH2 ARG A 56 -3.126 -1.856 5.592 1.00 0.00 N ATOM 0 H ARG A 56 4.120 -3.535 3.433 1.00 0.00 H new ATOM 0 HA ARG A 56 2.584 -1.761 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.842 -1.099 3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.601 -2.751 3.018 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.159 -3.404 5.054 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.836 -1.783 5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.086 -4.098 5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.060 -2.977 6.637 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.767 -1.315 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.817 -4.337 4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.502 -4.106 4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.851 -0.959 5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.098 -2.160 5.643 1.00 0.00 H new ATOM 867 N LYS A 57 4.841 -1.410 3.703 1.00 0.00 N ATOM 868 CA LYS A 57 5.789 -0.504 4.434 1.00 0.00 C ATOM 869 C LYS A 57 7.110 -0.371 3.684 1.00 0.00 C ATOM 870 O LYS A 57 8.126 -0.042 4.265 1.00 0.00 O ATOM 871 CB LYS A 57 6.064 -1.109 5.820 1.00 0.00 C ATOM 872 CG LYS A 57 6.766 -2.460 5.655 1.00 0.00 C ATOM 873 CD LYS A 57 6.742 -3.204 6.994 1.00 0.00 C ATOM 874 CE LYS A 57 7.734 -4.369 6.942 1.00 0.00 C ATOM 875 NZ LYS A 57 9.134 -3.860 6.900 1.00 0.00 N ATOM 0 H LYS A 57 5.263 -2.241 3.289 1.00 0.00 H new ATOM 0 HA LYS A 57 5.339 0.485 4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.686 -0.433 6.407 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.129 -1.237 6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.267 -3.052 4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.794 -2.312 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.003 -2.525 7.806 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.738 -3.575 7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.599 -5.009 7.814 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.537 -4.983 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.778 -4.582 7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.397 -3.647 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.206 -2.995 7.473 1.00 0.00 H new ATOM 889 N SER A 58 7.069 -0.629 2.398 1.00 0.00 N ATOM 890 CA SER A 58 8.314 -0.526 1.562 1.00 0.00 C ATOM 891 C SER A 58 8.201 0.649 0.603 1.00 0.00 C ATOM 892 O SER A 58 9.042 1.525 0.578 1.00 0.00 O ATOM 893 CB SER A 58 8.447 -1.819 0.740 1.00 0.00 C ATOM 894 OG SER A 58 8.595 -2.838 1.718 1.00 0.00 O ATOM 0 H SER A 58 6.230 -0.906 1.889 1.00 0.00 H new ATOM 0 HA SER A 58 9.180 -0.381 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.568 -1.988 0.118 1.00 0.00 H new ATOM 0 HB3 SER A 58 9.307 -1.780 0.072 1.00 0.00 H new ATOM 0 HG SER A 58 8.685 -3.707 1.274 1.00 0.00 H new ATOM 900 N CYS A 59 7.149 0.640 -0.174 1.00 0.00 N ATOM 901 CA CYS A 59 6.918 1.737 -1.161 1.00 0.00 C ATOM 902 C CYS A 59 5.449 2.158 -1.063 1.00 0.00 C ATOM 903 O CYS A 59 4.716 2.198 -2.031 1.00 0.00 O ATOM 904 CB CYS A 59 7.281 1.178 -2.584 1.00 0.00 C ATOM 905 SG CYS A 59 8.628 2.011 -3.495 1.00 0.00 S ATOM 0 H CYS A 59 6.434 -0.087 -0.167 1.00 0.00 H new ATOM 0 HA CYS A 59 7.535 2.614 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.548 0.127 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.383 1.217 -3.200 1.00 0.00 H new ATOM 910 N GLN A 60 5.073 2.469 0.145 1.00 0.00 N ATOM 911 CA GLN A 60 3.685 2.896 0.432 1.00 0.00 C ATOM 912 C GLN A 60 3.177 3.950 -0.540 1.00 0.00 C ATOM 913 O GLN A 60 2.081 3.843 -1.033 1.00 0.00 O ATOM 914 CB GLN A 60 3.661 3.488 1.864 1.00 0.00 C ATOM 915 CG GLN A 60 3.583 2.347 2.881 1.00 0.00 C ATOM 916 CD GLN A 60 3.644 2.926 4.296 1.00 0.00 C ATOM 917 OE1 GLN A 60 3.941 2.234 5.249 1.00 0.00 O ATOM 918 NE2 GLN A 60 3.369 4.189 4.475 1.00 0.00 N ATOM 0 H GLN A 60 5.686 2.443 0.960 1.00 0.00 H new ATOM 0 HA GLN A 60 3.035 2.027 0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.556 4.085 2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.806 4.154 1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.659 1.786 2.745 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.406 1.649 2.725 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.119 4.774 3.678 1.00 0.00 H new ATOM 0 HE22 GLN A 60 3.404 4.591 5.412 1.00 0.00 H new ATOM 927 N ALA A 61 3.963 4.939 -0.817 1.00 0.00 N ATOM 928 CA ALA A 61 3.461 5.972 -1.762 1.00 0.00 C ATOM 929 C ALA A 61 3.305 5.427 -3.165 1.00 0.00 C ATOM 930 O ALA A 61 2.347 5.741 -3.843 1.00 0.00 O ATOM 931 CB ALA A 61 4.397 7.174 -1.766 1.00 0.00 C ATOM 0 H ALA A 61 4.903 5.081 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 61 2.473 6.281 -1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.021 7.925 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.447 7.599 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.393 6.858 -2.076 1.00 0.00 H new ATOM 937 N CYS A 62 4.228 4.630 -3.592 1.00 0.00 N ATOM 938 CA CYS A 62 4.104 4.077 -4.954 1.00 0.00 C ATOM 939 C CYS A 62 2.847 3.238 -5.008 1.00 0.00 C ATOM 940 O CYS A 62 2.240 3.102 -6.039 1.00 0.00 O ATOM 941 CB CYS A 62 5.347 3.190 -5.240 1.00 0.00 C ATOM 942 SG CYS A 62 6.626 3.846 -6.311 1.00 0.00 S ATOM 0 H CYS A 62 5.052 4.340 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 62 4.048 4.871 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.808 2.944 -4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.996 2.254 -5.675 1.00 0.00 H new ATOM 947 N ARG A 63 2.487 2.673 -3.885 1.00 0.00 N ATOM 948 CA ARG A 63 1.274 1.850 -3.872 1.00 0.00 C ATOM 949 C ARG A 63 0.106 2.716 -4.234 1.00 0.00 C ATOM 950 O ARG A 63 -0.679 2.375 -5.087 1.00 0.00 O ATOM 951 CB ARG A 63 1.061 1.277 -2.456 1.00 0.00 C ATOM 952 CG ARG A 63 -0.070 0.224 -2.483 1.00 0.00 C ATOM 953 CD ARG A 63 0.501 -1.141 -2.881 1.00 0.00 C ATOM 954 NE ARG A 63 1.496 -1.571 -1.843 1.00 0.00 N ATOM 955 CZ ARG A 63 1.589 -2.837 -1.515 1.00 0.00 C ATOM 956 NH1 ARG A 63 0.515 -3.468 -1.122 1.00 0.00 N ATOM 957 NH2 ARG A 63 2.753 -3.423 -1.590 1.00 0.00 N ATOM 0 H ARG A 63 2.981 2.752 -2.996 1.00 0.00 H new ATOM 0 HA ARG A 63 1.370 1.031 -4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 63 1.984 0.824 -2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.807 2.079 -1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.542 0.159 -1.503 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.843 0.525 -3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.300 -1.876 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.979 -1.080 -3.859 1.00 0.00 H new ATOM 0 HE ARG A 63 2.098 -0.881 -1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.377 -2.976 -1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.568 -4.453 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.570 -2.897 -1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.846 -4.407 -1.339 1.00 0.00 H new ATOM 971 N LEU A 64 0.005 3.835 -3.570 1.00 0.00 N ATOM 972 CA LEU A 64 -1.111 4.740 -3.869 1.00 0.00 C ATOM 973 C LEU A 64 -1.083 5.093 -5.332 1.00 0.00 C ATOM 974 O LEU A 64 -1.990 4.789 -6.073 1.00 0.00 O ATOM 975 CB LEU A 64 -0.922 6.042 -3.085 1.00 0.00 C ATOM 976 CG LEU A 64 -2.108 6.997 -3.360 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.450 6.317 -2.941 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.894 8.269 -2.523 1.00 0.00 C ATOM 0 H LEU A 64 0.647 4.149 -2.842 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.049 4.253 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.855 5.828 -2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.015 6.518 -3.374 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.158 7.239 -4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.279 6.996 -3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.588 5.400 -3.514 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.421 6.079 -1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.717 8.962 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.858 8.007 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.955 8.741 -2.812 1.00 0.00 H new ATOM 990 N ARG A 65 -0.021 5.748 -5.720 1.00 0.00 N ATOM 991 CA ARG A 65 0.123 6.150 -7.130 1.00 0.00 C ATOM 992 C ARG A 65 -0.149 4.965 -8.029 1.00 0.00 C ATOM 993 O ARG A 65 -0.827 5.084 -9.029 1.00 0.00 O ATOM 994 CB ARG A 65 1.581 6.641 -7.330 1.00 0.00 C ATOM 995 CG ARG A 65 1.807 7.062 -8.798 1.00 0.00 C ATOM 996 CD ARG A 65 0.902 8.263 -9.144 1.00 0.00 C ATOM 997 NE ARG A 65 -0.419 7.758 -9.609 1.00 0.00 N ATOM 998 CZ ARG A 65 -1.311 8.606 -10.044 1.00 0.00 C ATOM 999 NH1 ARG A 65 -1.508 9.709 -9.378 1.00 0.00 N ATOM 1000 NH2 ARG A 65 -1.974 8.321 -11.131 1.00 0.00 N ATOM 0 H ARG A 65 0.751 6.018 -5.111 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.584 6.941 -7.380 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.783 7.483 -6.668 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.279 5.849 -7.060 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.853 7.327 -8.953 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.588 6.227 -9.463 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.774 8.902 -8.270 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.366 8.873 -9.919 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.625 6.759 -9.588 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -0.969 9.897 -8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -2.201 10.384 -9.702 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -1.791 7.448 -11.626 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -2.675 8.971 -11.486 1.00 0.00 H new ATOM 1014 N LYS A 66 0.382 3.839 -7.661 1.00 0.00 N ATOM 1015 CA LYS A 66 0.151 2.655 -8.489 1.00 0.00 C ATOM 1016 C LYS A 66 -1.303 2.321 -8.424 1.00 0.00 C ATOM 1017 O LYS A 66 -1.861 1.810 -9.362 1.00 0.00 O ATOM 1018 CB LYS A 66 0.977 1.463 -7.940 1.00 0.00 C ATOM 1019 CG LYS A 66 2.502 1.657 -8.269 1.00 0.00 C ATOM 1020 CD LYS A 66 2.925 0.740 -9.440 1.00 0.00 C ATOM 1021 CE LYS A 66 2.282 1.231 -10.740 1.00 0.00 C ATOM 1022 NZ LYS A 66 2.531 2.688 -10.931 1.00 0.00 N ATOM 0 H LYS A 66 0.958 3.697 -6.831 1.00 0.00 H new ATOM 0 HA LYS A 66 0.453 2.851 -9.518 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.838 1.382 -6.862 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.619 0.531 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.695 2.698 -8.527 1.00 0.00 H new ATOM 0 HG3 LYS A 66 3.102 1.431 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 66 4.011 0.738 -9.539 1.00 0.00 H new ATOM 0 HD3 LYS A 66 2.621 -0.287 -9.238 1.00 0.00 H new ATOM 0 HE2 LYS A 66 2.686 0.674 -11.585 1.00 0.00 H new ATOM 0 HE3 LYS A 66 1.209 1.040 -10.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.318 2.950 -11.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.921 3.232 -10.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 3.528 2.900 -10.724 1.00 0.00 H new ATOM 1036 N CYS A 67 -1.919 2.622 -7.301 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.343 2.318 -7.192 1.00 0.00 C ATOM 1038 C CYS A 67 -4.095 3.257 -8.099 1.00 0.00 C ATOM 1039 O CYS A 67 -5.022 2.883 -8.732 1.00 0.00 O ATOM 1040 CB CYS A 67 -3.788 2.485 -5.721 1.00 0.00 C ATOM 1041 SG CYS A 67 -4.363 0.992 -4.891 1.00 0.00 S ATOM 0 H CYS A 67 -1.490 3.055 -6.484 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.549 1.291 -7.493 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.951 2.892 -5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.587 3.226 -5.686 1.00 0.00 H new ATOM 0 HG CYS A 67 -5.016 0.250 -5.735 1.00 0.00 H new ATOM 1047 N TYR A 68 -3.681 4.477 -8.139 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.394 5.409 -9.021 1.00 0.00 C ATOM 1049 C TYR A 68 -4.093 5.013 -10.457 1.00 0.00 C ATOM 1050 O TYR A 68 -4.877 5.254 -11.352 1.00 0.00 O ATOM 1051 CB TYR A 68 -3.876 6.841 -8.775 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.299 7.404 -7.375 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -5.565 7.160 -6.813 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.437 8.262 -6.697 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -5.935 7.765 -5.629 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -3.829 8.871 -5.524 1.00 0.00 C ATOM 1057 CZ TYR A 68 -5.068 8.626 -4.984 1.00 0.00 C ATOM 1058 OH TYR A 68 -5.434 9.233 -3.827 1.00 0.00 O ATOM 0 H TYR A 68 -2.898 4.862 -7.612 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.466 5.374 -8.827 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.789 6.848 -8.852 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.255 7.499 -9.557 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.253 6.494 -7.312 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.451 8.452 -7.094 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.908 7.564 -5.204 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.154 9.549 -5.023 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.659 9.691 -3.438 1.00 0.00 H new ATOM 1068 N GLU A 69 -2.945 4.407 -10.646 1.00 0.00 N ATOM 1069 CA GLU A 69 -2.563 3.979 -12.011 1.00 0.00 C ATOM 1070 C GLU A 69 -3.526 2.931 -12.505 1.00 0.00 C ATOM 1071 O GLU A 69 -3.832 2.839 -13.678 1.00 0.00 O ATOM 1072 CB GLU A 69 -1.147 3.390 -11.948 1.00 0.00 C ATOM 1073 CG GLU A 69 -0.563 3.324 -13.360 1.00 0.00 C ATOM 1074 CD GLU A 69 -0.207 4.737 -13.827 1.00 0.00 C ATOM 1075 OE1 GLU A 69 0.825 5.211 -13.381 1.00 0.00 O ATOM 1076 OE2 GLU A 69 -0.987 5.263 -14.604 1.00 0.00 O ATOM 0 H GLU A 69 -2.266 4.195 -9.914 1.00 0.00 H new ATOM 0 HA GLU A 69 -2.590 4.828 -12.694 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -0.513 4.005 -11.308 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.175 2.394 -11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 69 0.324 2.691 -13.370 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.283 2.874 -14.043 1.00 0.00 H new ATOM 1083 N VAL A 70 -3.975 2.171 -11.591 1.00 0.00 N ATOM 1084 CA VAL A 70 -4.946 1.080 -11.918 1.00 0.00 C ATOM 1085 C VAL A 70 -6.182 1.676 -12.532 1.00 0.00 C ATOM 1086 O VAL A 70 -6.826 1.092 -13.381 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.392 0.403 -10.587 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.615 -0.511 -10.818 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.277 -0.412 -9.972 1.00 0.00 C ATOM 0 H VAL A 70 -3.721 2.240 -10.605 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.475 0.371 -12.599 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.659 1.206 -9.899 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.908 -0.972 -9.875 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.444 0.081 -11.205 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.358 -1.288 -11.538 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.628 -0.868 -9.046 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.971 -1.193 -10.668 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.427 0.237 -9.758 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.475 2.829 -12.075 1.00 0.00 N ATOM 1100 CA GLY A 71 -7.676 3.556 -12.571 1.00 0.00 C ATOM 1101 C GLY A 71 -8.864 3.092 -11.721 1.00 0.00 C ATOM 1102 O GLY A 71 -9.858 2.614 -12.232 1.00 0.00 O ATOM 0 H GLY A 71 -5.935 3.324 -11.365 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.537 4.634 -12.484 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.849 3.341 -13.625 1.00 0.00 H new ATOM 1106 N MET A 72 -8.718 3.254 -10.418 1.00 0.00 N ATOM 1107 CA MET A 72 -9.810 2.832 -9.465 1.00 0.00 C ATOM 1108 C MET A 72 -10.535 4.053 -8.899 1.00 0.00 C ATOM 1109 O MET A 72 -10.542 5.120 -9.477 1.00 0.00 O ATOM 1110 CB MET A 72 -9.174 2.040 -8.207 1.00 0.00 C ATOM 1111 CG MET A 72 -7.675 1.756 -8.409 1.00 0.00 C ATOM 1112 SD MET A 72 -6.630 1.691 -6.949 1.00 0.00 S ATOM 1113 CE MET A 72 -7.538 0.364 -6.221 1.00 0.00 C ATOM 0 H MET A 72 -7.893 3.659 -9.975 1.00 0.00 H new ATOM 0 HA MET A 72 -10.501 2.199 -10.021 1.00 0.00 H new ATOM 0 HB2 MET A 72 -9.314 2.627 -7.299 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.706 1.100 -8.063 1.00 0.00 H new ATOM 0 HG2 MET A 72 -7.582 0.803 -8.930 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.275 2.523 -9.073 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.397 0.377 -5.140 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.597 0.479 -6.450 1.00 0.00 H new ATOM 0 HE3 MET A 72 -7.181 -0.584 -6.622 1.00 0.00 H new ATOM 1123 N MET A 73 -11.110 3.831 -7.758 1.00 0.00 N ATOM 1124 CA MET A 73 -11.848 4.869 -7.047 1.00 0.00 C ATOM 1125 C MET A 73 -12.516 4.246 -5.860 1.00 0.00 C ATOM 1126 O MET A 73 -13.344 3.379 -6.002 1.00 0.00 O ATOM 1127 CB MET A 73 -12.918 5.507 -7.954 1.00 0.00 C ATOM 1128 CG MET A 73 -13.712 4.409 -8.739 1.00 0.00 C ATOM 1129 SD MET A 73 -13.614 4.459 -10.547 1.00 0.00 S ATOM 1130 CE MET A 73 -15.016 5.571 -10.824 1.00 0.00 C ATOM 0 H MET A 73 -11.090 2.930 -7.280 1.00 0.00 H new ATOM 0 HA MET A 73 -11.154 5.650 -6.737 1.00 0.00 H new ATOM 0 HB2 MET A 73 -13.607 6.098 -7.350 1.00 0.00 H new ATOM 0 HB3 MET A 73 -12.443 6.191 -8.657 1.00 0.00 H new ATOM 0 HG2 MET A 73 -13.358 3.433 -8.407 1.00 0.00 H new ATOM 0 HG3 MET A 73 -14.762 4.481 -8.454 1.00 0.00 H new ATOM 0 HE1 MET A 73 -15.139 5.742 -11.893 1.00 0.00 H new ATOM 0 HE2 MET A 73 -15.923 5.120 -10.422 1.00 0.00 H new ATOM 0 HE3 MET A 73 -14.831 6.522 -10.324 1.00 0.00 H new ATOM 1140 N LYS A 74 -12.139 4.713 -4.714 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.715 4.184 -3.449 1.00 0.00 C ATOM 1142 C LYS A 74 -14.175 3.751 -3.617 1.00 0.00 C ATOM 1143 O LYS A 74 -14.584 2.719 -3.125 1.00 0.00 O ATOM 1144 CB LYS A 74 -12.646 5.300 -2.385 1.00 0.00 C ATOM 1145 CG LYS A 74 -13.019 6.649 -3.022 1.00 0.00 C ATOM 1146 CD LYS A 74 -13.001 7.735 -1.943 1.00 0.00 C ATOM 1147 CE LYS A 74 -13.010 9.111 -2.614 1.00 0.00 C ATOM 1148 NZ LYS A 74 -14.000 9.141 -3.727 1.00 0.00 N ATOM 0 H LYS A 74 -11.445 5.451 -4.593 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.141 3.307 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -13.326 5.075 -1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.642 5.352 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -12.315 6.897 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -14.007 6.589 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -13.867 7.630 -1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -12.115 7.628 -1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -13.255 9.879 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -12.016 9.342 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -14.220 10.128 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -13.602 8.660 -4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -14.871 8.655 -3.430 1.00 0.00 H new ATOM 1162 N GLY A 75 -14.921 4.554 -4.311 1.00 0.00 N ATOM 1163 CA GLY A 75 -16.355 4.219 -4.529 1.00 0.00 C ATOM 1164 C GLY A 75 -17.102 5.425 -5.102 1.00 0.00 C ATOM 1165 O GLY A 75 -18.320 5.348 -5.122 1.00 0.00 O ATOM 1166 OXT GLY A 75 -16.414 6.356 -5.488 1.00 0.00 O ATOM 0 H GLY A 75 -14.605 5.425 -4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.438 3.373 -5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.811 3.914 -3.587 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -3.137 -4.668 -4.582 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.402 3.872 -4.855 1.00 0.00 ZN