USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 439 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 52 HIS : no HD1:sc= 1.05 K(o=2.4,f=-7.4!) USER MOD Set 1.2: A 66 TYR OH : rot -63:sc= 1.32 USER MOD Set 2.1: A 37 CYS SG : rot 157:sc= 2.05 USER MOD Set 2.2: A 40 CYS SG : rot -41:sc= 1.86! USER MOD Set 2.3: A 58 CYS SG : rot -129:sc= -0.706! USER MOD Set 2.4: A 61 CYS SG : rot 135:sc= -2.52! USER MOD Set 3.1: A 10 CYS SG : rot 130:sc= 1.58 USER MOD Set 3.2: A 13 CYS SG : rot 130:sc= 1.47 USER MOD Set 3.3: A 15 LYS NZ :NH3+ 168:sc= 2.04 (180deg=0.442) USER MOD Set 3.4: A 31 HIS : no HD1:sc= -4.38! C(o=-0.54!,f=-4.5!) USER MOD Set 3.5: A 33 THR OG1 : rot -93:sc= 1.23 USER MOD Set 3.6: A 34 CYS SG : rot -165:sc= -2.49! USER MOD Set 4.1: A 16 THR OG1 : rot 111:sc= 1.38 USER MOD Set 4.2: A 18 TYR OH : rot 180:sc= 1.07 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.0076) USER MOD Single : A 24 GLN : amide:sc= 0.773 K(o=0.77,f=-0.63) USER MOD Single : A 25 CYS SG : rot -160:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.33) USER MOD Single : A 29 SER OG : rot -123:sc= 0.958 USER MOD Single : A 32 LYS NZ :NH3+ -113:sc= -0.0567 (180deg=-0.213) USER MOD Single : A 36 HIS : no HE2:sc= -0.565 X(o=-0.56,f=-0.69) USER MOD Single : A 38 MET CE :methyl -152:sc= -1.05 (180deg=-2.93!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00122 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -175:sc= 0.139 USER MOD Single : A 54 SER OG : rot 72:sc= 1.2 USER MOD Single : A 57 TYR OH : rot 180:sc= -0.0155 USER MOD Single : A 59 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0104) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 8 -16.284 1.682 6.279 1.00 0.78 N ATOM 9 CA ALA A 8 -15.009 2.343 6.512 1.00 0.71 C ATOM 10 C ALA A 8 -14.558 3.047 5.241 1.00 0.62 C ATOM 11 O ALA A 8 -15.320 3.139 4.279 1.00 0.61 O ATOM 12 CB ALA A 8 -13.970 1.327 6.962 1.00 0.79 C ATOM 0 HA ALA A 8 -15.125 3.086 7.301 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.019 1.831 7.134 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.301 0.852 7.886 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.844 0.569 6.189 1.00 0.79 H new ATOM 18 N LYS A 9 -13.332 3.544 5.231 1.00 0.61 N ATOM 19 CA LYS A 9 -12.787 4.166 4.042 1.00 0.57 C ATOM 20 C LYS A 9 -11.427 3.569 3.757 1.00 0.52 C ATOM 21 O LYS A 9 -10.698 3.183 4.675 1.00 0.59 O ATOM 22 CB LYS A 9 -12.688 5.691 4.177 1.00 0.68 C ATOM 23 CG LYS A 9 -11.756 6.171 5.279 1.00 1.33 C ATOM 24 CD LYS A 9 -11.431 7.650 5.119 1.00 1.76 C ATOM 25 CE LYS A 9 -10.603 7.906 3.867 1.00 1.79 C ATOM 26 NZ LYS A 9 -10.297 9.349 3.687 1.00 2.42 N ATOM 0 H LYS A 9 -12.700 3.528 6.031 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.465 3.970 3.211 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.350 6.105 3.227 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.685 6.091 4.362 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.219 6.001 6.251 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.835 5.589 5.259 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.356 8.224 5.068 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.886 8.001 5.995 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -9.672 7.343 3.927 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -11.142 7.538 2.994 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -9.732 9.479 2.824 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -11.185 9.884 3.604 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.760 9.695 4.507 1.00 2.42 H new ATOM 40 N CYS A 10 -11.103 3.493 2.487 1.00 0.45 N ATOM 41 CA CYS A 10 -9.897 2.840 2.031 1.00 0.43 C ATOM 42 C CYS A 10 -8.663 3.531 2.580 1.00 0.55 C ATOM 43 O CYS A 10 -8.605 4.754 2.657 1.00 0.63 O ATOM 44 CB CYS A 10 -9.886 2.864 0.513 1.00 0.39 C ATOM 45 SG CYS A 10 -8.681 1.761 -0.290 1.00 0.42 S ATOM 0 H CYS A 10 -11.672 3.885 1.736 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.882 1.811 2.390 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.883 2.602 0.157 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.689 3.885 0.186 1.00 0.39 H new ATOM 0 HG CYS A 10 -9.279 1.059 -1.206 1.00 0.42 H new ATOM 50 N GLY A 11 -7.706 2.727 3.013 1.00 0.61 N ATOM 51 CA GLY A 11 -6.409 3.250 3.396 1.00 0.74 C ATOM 52 C GLY A 11 -5.651 3.819 2.208 1.00 0.76 C ATOM 53 O GLY A 11 -4.638 4.501 2.377 1.00 0.91 O ATOM 0 H GLY A 11 -7.803 1.716 3.107 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.540 4.027 4.149 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.820 2.457 3.856 1.00 0.74 H new ATOM 57 N ALA A 12 -6.137 3.530 1.007 1.00 0.67 N ATOM 58 CA ALA A 12 -5.559 4.074 -0.211 1.00 0.75 C ATOM 59 C ALA A 12 -6.504 5.099 -0.828 1.00 0.75 C ATOM 60 O ALA A 12 -6.129 6.252 -1.044 1.00 0.94 O ATOM 61 CB ALA A 12 -5.262 2.960 -1.204 1.00 0.74 C ATOM 0 H ALA A 12 -6.937 2.916 0.852 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.621 4.569 0.039 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.830 3.386 -2.110 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.557 2.256 -0.761 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.186 2.439 -1.453 1.00 0.74 H new ATOM 67 N CYS A 13 -7.738 4.674 -1.085 1.00 0.60 N ATOM 68 CA CYS A 13 -8.739 5.542 -1.691 1.00 0.62 C ATOM 69 C CYS A 13 -9.253 6.579 -0.697 1.00 0.65 C ATOM 70 O CYS A 13 -9.053 6.475 0.511 1.00 0.77 O ATOM 71 CB CYS A 13 -9.951 4.735 -2.179 1.00 0.64 C ATOM 72 SG CYS A 13 -9.614 3.471 -3.446 1.00 0.57 S ATOM 0 H CYS A 13 -8.068 3.730 -0.882 1.00 0.60 H new ATOM 0 HA CYS A 13 -8.248 6.036 -2.529 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.406 4.245 -1.318 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.689 5.431 -2.577 1.00 0.64 H new ATOM 0 HG CYS A 13 -10.148 2.342 -3.085 1.00 0.57 H new ATOM 77 N GLU A 14 -9.928 7.573 -1.237 1.00 0.67 N ATOM 78 CA GLU A 14 -10.746 8.484 -0.456 1.00 0.72 C ATOM 79 C GLU A 14 -12.182 7.987 -0.525 1.00 0.67 C ATOM 80 O GLU A 14 -13.129 8.652 -0.096 1.00 0.79 O ATOM 81 CB GLU A 14 -10.641 9.919 -0.998 1.00 0.86 C ATOM 82 CG GLU A 14 -9.919 10.032 -2.340 1.00 1.40 C ATOM 83 CD GLU A 14 -10.660 9.378 -3.497 1.00 2.08 C ATOM 84 OE1 GLU A 14 -10.439 8.170 -3.746 1.00 2.73 O ATOM 85 OE2 GLU A 14 -11.448 10.071 -4.173 1.00 2.67 O ATOM 0 H GLU A 14 -9.926 7.775 -2.237 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.401 8.507 0.578 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.645 10.330 -1.103 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -10.120 10.535 -0.265 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -9.764 11.086 -2.570 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.933 9.577 -2.250 1.00 1.40 H new ATOM 92 N LYS A 15 -12.306 6.793 -1.093 1.00 0.58 N ATOM 93 CA LYS A 15 -13.578 6.126 -1.276 1.00 0.57 C ATOM 94 C LYS A 15 -13.852 5.216 -0.087 1.00 0.51 C ATOM 95 O LYS A 15 -12.967 4.952 0.735 1.00 0.56 O ATOM 96 CB LYS A 15 -13.538 5.290 -2.557 1.00 0.59 C ATOM 97 CG LYS A 15 -12.874 5.994 -3.729 1.00 0.72 C ATOM 98 CD LYS A 15 -12.613 5.033 -4.878 1.00 1.27 C ATOM 99 CE LYS A 15 -11.608 5.604 -5.866 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.302 5.908 -5.218 1.00 2.39 N ATOM 0 H LYS A 15 -11.511 6.258 -1.442 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.369 6.872 -1.353 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -13.007 4.360 -2.356 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.557 5.022 -2.836 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.510 6.810 -4.073 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.933 6.438 -3.403 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -12.241 4.087 -4.485 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.549 4.818 -5.393 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -11.453 4.893 -6.678 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.013 6.513 -6.311 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -9.588 6.100 -5.949 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -10.404 6.743 -4.606 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.001 5.094 -4.645 1.00 2.39 H new ATOM 114 N THR A 16 -15.070 4.722 -0.008 1.00 0.51 N ATOM 115 CA THR A 16 -15.484 3.872 1.087 1.00 0.52 C ATOM 116 C THR A 16 -15.123 2.407 0.856 1.00 0.44 C ATOM 117 O THR A 16 -15.145 1.915 -0.274 1.00 0.43 O ATOM 118 CB THR A 16 -16.996 3.982 1.292 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.621 4.397 0.068 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.325 4.965 2.404 1.00 1.09 C ATOM 0 H THR A 16 -15.799 4.898 -0.700 1.00 0.51 H new ATOM 0 HA THR A 16 -14.951 4.216 1.973 1.00 0.52 H new ATOM 0 HB THR A 16 -17.378 3.003 1.581 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.152 3.658 -0.295 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.406 5.024 2.529 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.870 4.627 3.335 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.935 5.950 2.146 1.00 1.09 H new ATOM 128 N VAL A 17 -14.791 1.719 1.937 1.00 0.44 N ATOM 129 CA VAL A 17 -14.551 0.286 1.904 1.00 0.41 C ATOM 130 C VAL A 17 -15.695 -0.430 2.597 1.00 0.45 C ATOM 131 O VAL A 17 -16.151 -0.002 3.660 1.00 0.53 O ATOM 132 CB VAL A 17 -13.218 -0.091 2.588 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.089 -1.597 2.769 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.047 0.430 1.787 1.00 0.45 C ATOM 0 H VAL A 17 -14.681 2.138 2.860 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.487 -0.020 0.860 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.214 0.372 3.575 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.139 -1.825 3.253 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.909 -1.961 3.389 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.126 -2.085 1.795 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.116 0.156 2.283 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.068 -0.005 0.788 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.112 1.515 1.712 1.00 0.45 H new ATOM 144 N TYR A 18 -16.166 -1.507 1.997 1.00 0.47 N ATOM 145 CA TYR A 18 -17.263 -2.255 2.575 1.00 0.56 C ATOM 146 C TYR A 18 -16.803 -3.661 2.848 1.00 0.58 C ATOM 147 O TYR A 18 -15.683 -4.023 2.488 1.00 0.60 O ATOM 148 CB TYR A 18 -18.475 -2.293 1.639 1.00 0.66 C ATOM 149 CG TYR A 18 -18.686 -1.002 0.883 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.389 0.049 1.455 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.161 -0.824 -0.393 1.00 1.28 C ATOM 152 CE1 TYR A 18 -19.563 1.240 0.779 1.00 1.37 C ATOM 153 CE2 TYR A 18 -18.336 0.363 -1.077 1.00 1.41 C ATOM 154 CZ TYR A 18 -19.035 1.393 -0.485 1.00 1.14 C ATOM 155 OH TYR A 18 -19.195 2.586 -1.153 1.00 1.36 O ATOM 0 H TYR A 18 -15.809 -1.880 1.117 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.566 -1.761 3.498 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.349 -3.107 0.926 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.369 -2.515 2.222 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -19.806 -0.067 2.444 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -17.607 -1.627 -0.856 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -20.111 2.049 1.239 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -17.928 0.483 -2.070 1.00 1.41 H new ATOM 0 HH TYR A 18 -18.763 2.530 -2.031 1.00 1.36 H new ATOM 165 N HIS A 19 -17.667 -4.462 3.433 1.00 0.68 N ATOM 166 CA HIS A 19 -17.351 -5.859 3.672 1.00 0.77 C ATOM 167 C HIS A 19 -17.145 -6.579 2.332 1.00 0.74 C ATOM 168 O HIS A 19 -16.519 -7.636 2.270 1.00 0.84 O ATOM 169 CB HIS A 19 -18.471 -6.506 4.496 1.00 0.96 C ATOM 170 CG HIS A 19 -18.308 -7.973 4.705 1.00 1.40 C ATOM 171 ND1 HIS A 19 -17.721 -8.520 5.824 1.00 2.25 N ATOM 172 CD2 HIS A 19 -18.671 -9.004 3.921 1.00 1.83 C ATOM 173 CE1 HIS A 19 -17.728 -9.837 5.716 1.00 2.69 C ATOM 174 NE2 HIS A 19 -18.300 -10.154 4.570 1.00 2.37 N ATOM 0 H HIS A 19 -18.592 -4.174 3.752 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.425 -5.940 4.241 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.521 -6.015 5.468 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.424 -6.325 3.998 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.162 -8.939 2.961 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -17.334 -10.534 6.441 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -18.443 -11.102 4.222 1.00 2.37 H new ATOM 183 N ALA A 20 -17.653 -5.963 1.263 1.00 0.68 N ATOM 184 CA ALA A 20 -17.525 -6.492 -0.093 1.00 0.76 C ATOM 185 C ALA A 20 -16.076 -6.833 -0.432 1.00 0.67 C ATOM 186 O ALA A 20 -15.787 -7.921 -0.928 1.00 0.86 O ATOM 187 CB ALA A 20 -18.064 -5.480 -1.094 1.00 0.86 C ATOM 0 H ALA A 20 -18.165 -5.082 1.315 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.106 -7.412 -0.148 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.966 -5.879 -2.104 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.115 -5.283 -0.882 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.497 -4.552 -1.014 1.00 0.86 H new ATOM 193 N GLU A 21 -15.168 -5.910 -0.152 1.00 0.49 N ATOM 194 CA GLU A 21 -13.759 -6.143 -0.420 1.00 0.51 C ATOM 195 C GLU A 21 -12.882 -5.550 0.679 1.00 0.42 C ATOM 196 O GLU A 21 -11.873 -4.903 0.406 1.00 0.49 O ATOM 197 CB GLU A 21 -13.365 -5.596 -1.797 1.00 0.70 C ATOM 198 CG GLU A 21 -13.464 -4.086 -1.970 1.00 0.80 C ATOM 199 CD GLU A 21 -13.029 -3.663 -3.358 1.00 1.82 C ATOM 200 OE1 GLU A 21 -11.829 -3.814 -3.681 1.00 2.86 O ATOM 201 OE2 GLU A 21 -13.882 -3.181 -4.138 1.00 1.92 O ATOM 0 H GLU A 21 -15.380 -5.000 0.257 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.595 -7.221 -0.428 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.339 -5.899 -2.006 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -13.997 -6.070 -2.548 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.490 -3.764 -1.794 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.842 -3.591 -1.225 1.00 0.80 H new ATOM 208 N GLU A 22 -13.263 -5.797 1.923 1.00 0.38 N ATOM 209 CA GLU A 22 -12.524 -5.266 3.058 1.00 0.35 C ATOM 210 C GLU A 22 -11.428 -6.218 3.512 1.00 0.37 C ATOM 211 O GLU A 22 -11.702 -7.337 3.960 1.00 0.49 O ATOM 212 CB GLU A 22 -13.454 -4.989 4.237 1.00 0.43 C ATOM 213 CG GLU A 22 -12.717 -4.494 5.471 1.00 0.47 C ATOM 214 CD GLU A 22 -13.601 -4.420 6.694 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.093 -5.481 7.138 1.00 1.28 O ATOM 216 OE2 GLU A 22 -13.791 -3.309 7.228 1.00 1.12 O ATOM 0 H GLU A 22 -14.077 -6.360 2.172 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.068 -4.334 2.724 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.195 -4.247 3.941 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.997 -5.901 4.486 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.876 -5.157 5.676 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.302 -3.507 5.269 1.00 0.47 H new ATOM 223 N ILE A 23 -10.192 -5.777 3.383 1.00 0.33 N ATOM 224 CA ILE A 23 -9.084 -6.435 4.042 1.00 0.35 C ATOM 225 C ILE A 23 -8.602 -5.549 5.177 1.00 0.37 C ATOM 226 O ILE A 23 -8.201 -4.404 4.959 1.00 0.41 O ATOM 227 CB ILE A 23 -7.913 -6.731 3.076 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.309 -7.809 2.065 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.684 -7.175 3.855 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.384 -7.895 0.872 1.00 0.83 C ATOM 0 H ILE A 23 -9.931 -4.963 2.826 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.435 -7.396 4.419 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.676 -5.815 2.535 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.329 -8.776 2.568 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.322 -7.611 1.714 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.868 -7.380 3.162 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.385 -6.385 4.544 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.917 -8.079 4.418 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.729 -8.681 0.200 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.382 -6.941 0.344 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.374 -8.125 1.211 1.00 0.83 H new ATOM 242 N GLN A 24 -8.672 -6.064 6.390 1.00 0.42 N ATOM 243 CA GLN A 24 -8.253 -5.306 7.552 1.00 0.47 C ATOM 244 C GLN A 24 -6.793 -5.591 7.867 1.00 0.46 C ATOM 245 O GLN A 24 -6.458 -6.634 8.429 1.00 0.54 O ATOM 246 CB GLN A 24 -9.131 -5.650 8.757 1.00 0.60 C ATOM 247 CG GLN A 24 -10.591 -5.267 8.580 1.00 0.82 C ATOM 248 CD GLN A 24 -11.440 -5.667 9.772 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.951 -5.736 10.899 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.719 -5.918 9.539 1.00 1.59 N ATOM 0 H GLN A 24 -9.015 -7.003 6.595 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.363 -4.244 7.333 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -9.066 -6.721 8.948 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.737 -5.145 9.639 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.666 -4.190 8.428 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.983 -5.743 7.681 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -13.087 -5.850 8.590 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -13.336 -6.179 10.308 1.00 1.59 H new ATOM 259 N CYS A 25 -5.929 -4.660 7.499 1.00 0.44 N ATOM 260 CA CYS A 25 -4.508 -4.790 7.761 1.00 0.48 C ATOM 261 C CYS A 25 -4.106 -3.816 8.857 1.00 0.50 C ATOM 262 O CYS A 25 -4.376 -2.614 8.751 1.00 0.57 O ATOM 263 CB CYS A 25 -3.703 -4.524 6.485 1.00 0.57 C ATOM 264 SG CYS A 25 -1.922 -4.779 6.658 1.00 0.92 S ATOM 0 H CYS A 25 -6.190 -3.801 7.015 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.295 -5.807 8.090 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.075 -5.174 5.693 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.881 -3.497 6.165 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.299 -4.148 5.708 1.00 0.92 H new ATOM 270 N ASN A 26 -3.489 -4.350 9.914 1.00 0.57 N ATOM 271 CA ASN A 26 -3.072 -3.564 11.077 1.00 0.68 C ATOM 272 C ASN A 26 -4.290 -3.032 11.829 1.00 0.76 C ATOM 273 O ASN A 26 -4.667 -3.563 12.874 1.00 1.38 O ATOM 274 CB ASN A 26 -2.151 -2.405 10.665 1.00 0.83 C ATOM 275 CG ASN A 26 -1.670 -1.586 11.847 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.444 -2.107 12.940 1.00 2.06 O ATOM 277 ND2 ASN A 26 -1.503 -0.294 11.634 1.00 1.27 N ATOM 0 H ASN A 26 -3.264 -5.342 9.987 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.510 -4.222 11.740 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -1.289 -2.805 10.131 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.682 -1.754 9.970 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -1.176 0.309 12.389 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -1.701 0.101 10.715 1.00 1.27 H new ATOM 284 N GLY A 27 -4.916 -2.008 11.273 1.00 0.68 N ATOM 285 CA GLY A 27 -6.096 -1.430 11.873 1.00 0.78 C ATOM 286 C GLY A 27 -6.854 -0.561 10.892 1.00 0.67 C ATOM 287 O GLY A 27 -7.625 0.307 11.291 1.00 0.97 O ATOM 0 H GLY A 27 -4.622 -1.562 10.404 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.748 -2.226 12.234 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.809 -0.835 12.740 1.00 0.78 H new ATOM 291 N ARG A 28 -6.631 -0.800 9.607 1.00 0.62 N ATOM 292 CA ARG A 28 -7.254 -0.007 8.561 1.00 0.57 C ATOM 293 C ARG A 28 -7.874 -0.923 7.515 1.00 0.47 C ATOM 294 O ARG A 28 -7.307 -1.963 7.173 1.00 0.47 O ATOM 295 CB ARG A 28 -6.210 0.908 7.910 1.00 0.70 C ATOM 296 CG ARG A 28 -6.742 1.772 6.776 1.00 1.31 C ATOM 297 CD ARG A 28 -7.708 2.840 7.267 1.00 1.76 C ATOM 298 NE ARG A 28 -8.109 3.743 6.186 1.00 2.35 N ATOM 299 CZ ARG A 28 -7.844 5.051 6.172 1.00 3.10 C ATOM 300 NH1 ARG A 28 -7.278 5.627 7.218 1.00 3.50 N ATOM 301 NH2 ARG A 28 -8.152 5.790 5.109 1.00 3.92 N ATOM 0 H ARG A 28 -6.020 -1.541 9.265 1.00 0.62 H new ATOM 0 HA ARG A 28 -8.039 0.609 8.999 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.788 1.558 8.676 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.395 0.293 7.529 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -5.907 2.249 6.263 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -7.245 1.139 6.045 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -8.592 2.364 7.691 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -7.240 3.414 8.067 1.00 1.76 H new ATOM 0 HE ARG A 28 -8.621 3.349 5.397 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -7.042 5.072 8.040 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -7.077 6.627 7.203 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -8.594 5.357 4.298 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -7.946 6.789 5.106 1.00 3.92 H new ATOM 315 N SER A 29 -9.044 -0.544 7.031 1.00 0.47 N ATOM 316 CA SER A 29 -9.722 -1.298 5.991 1.00 0.42 C ATOM 317 C SER A 29 -9.206 -0.896 4.610 1.00 0.38 C ATOM 318 O SER A 29 -9.250 0.278 4.231 1.00 0.47 O ATOM 319 CB SER A 29 -11.231 -1.071 6.084 1.00 0.49 C ATOM 320 OG SER A 29 -11.713 -1.379 7.383 1.00 0.72 O ATOM 0 H SER A 29 -9.547 0.287 7.344 1.00 0.47 H new ATOM 0 HA SER A 29 -9.514 -2.358 6.136 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.462 -0.033 5.843 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.742 -1.690 5.347 1.00 0.49 H new ATOM 0 HG SER A 29 -12.419 -2.056 7.318 1.00 0.72 H new ATOM 326 N PHE A 30 -8.689 -1.867 3.881 1.00 0.33 N ATOM 327 CA PHE A 30 -8.221 -1.646 2.524 1.00 0.34 C ATOM 328 C PHE A 30 -9.084 -2.429 1.552 1.00 0.33 C ATOM 329 O PHE A 30 -9.599 -3.493 1.895 1.00 0.39 O ATOM 330 CB PHE A 30 -6.766 -2.100 2.378 1.00 0.39 C ATOM 331 CG PHE A 30 -5.797 -1.362 3.256 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.237 -0.167 2.836 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.433 -1.870 4.492 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.335 0.509 3.635 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.532 -1.200 5.293 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.982 -0.010 4.864 1.00 0.54 C ATOM 0 H PHE A 30 -8.582 -2.827 4.210 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.287 -0.580 2.305 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.705 -3.164 2.605 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.462 -1.978 1.338 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.508 0.241 1.873 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.860 -2.802 4.833 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -3.907 1.442 3.298 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -4.257 -1.607 6.255 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.276 0.515 5.490 1.00 0.54 H new ATOM 346 N HIS A 31 -9.261 -1.899 0.353 1.00 0.30 N ATOM 347 CA HIS A 31 -9.919 -2.652 -0.705 1.00 0.30 C ATOM 348 C HIS A 31 -9.039 -3.823 -1.102 1.00 0.32 C ATOM 349 O HIS A 31 -7.816 -3.716 -1.069 1.00 0.36 O ATOM 350 CB HIS A 31 -10.171 -1.783 -1.939 1.00 0.34 C ATOM 351 CG HIS A 31 -11.286 -0.801 -1.790 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.204 0.460 -2.328 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.471 -0.935 -1.149 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.335 1.068 -1.993 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.131 0.258 -1.286 1.00 0.53 N ATOM 0 H HIS A 31 -8.962 -0.960 0.088 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.880 -3.000 -0.327 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.256 -1.241 -2.178 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.387 -2.433 -2.787 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.827 -1.813 -0.630 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.581 2.086 -2.257 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -14.055 0.485 -0.918 1.00 0.53 H new ATOM 363 N LYS A 32 -9.651 -4.937 -1.474 1.00 0.37 N ATOM 364 CA LYS A 32 -8.898 -6.067 -2.003 1.00 0.45 C ATOM 365 C LYS A 32 -8.144 -5.635 -3.255 1.00 0.49 C ATOM 366 O LYS A 32 -7.080 -6.160 -3.571 1.00 0.59 O ATOM 367 CB LYS A 32 -9.829 -7.249 -2.300 1.00 0.59 C ATOM 368 CG LYS A 32 -9.143 -8.414 -3.004 1.00 0.88 C ATOM 369 CD LYS A 32 -10.025 -9.653 -3.032 1.00 1.14 C ATOM 370 CE LYS A 32 -10.085 -10.324 -1.668 1.00 1.79 C ATOM 371 NZ LYS A 32 -8.785 -10.948 -1.299 1.00 2.38 N ATOM 0 H LYS A 32 -10.659 -5.084 -1.421 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.177 -6.397 -1.255 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.258 -7.605 -1.363 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.657 -6.901 -2.918 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.890 -8.125 -4.024 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -8.207 -8.645 -2.496 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.031 -9.378 -3.348 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -9.641 -10.358 -3.769 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -10.362 -9.588 -0.913 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -10.865 -11.085 -1.672 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -8.892 -11.982 -1.272 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -8.065 -10.693 -2.004 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -8.489 -10.606 -0.363 1.00 2.38 H new ATOM 385 N THR A 33 -8.694 -4.645 -3.942 1.00 0.49 N ATOM 386 CA THR A 33 -8.067 -4.089 -5.124 1.00 0.60 C ATOM 387 C THR A 33 -6.999 -3.050 -4.770 1.00 0.58 C ATOM 388 O THR A 33 -6.296 -2.554 -5.648 1.00 0.78 O ATOM 389 CB THR A 33 -9.115 -3.442 -6.042 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.060 -2.688 -5.265 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.843 -4.493 -6.865 1.00 1.25 C ATOM 0 H THR A 33 -9.582 -4.209 -3.695 1.00 0.49 H new ATOM 0 HA THR A 33 -7.584 -4.917 -5.643 1.00 0.60 H new ATOM 0 HB THR A 33 -8.596 -2.770 -6.725 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.831 -3.253 -5.049 1.00 1.32 H new ATOM 0 HG21 THR A 33 -10.579 -4.008 -7.506 1.00 1.25 H new ATOM 0 HG22 THR A 33 -9.125 -5.034 -7.482 1.00 1.25 H new ATOM 0 HG23 THR A 33 -10.347 -5.192 -6.198 1.00 1.25 H new ATOM 399 N CYS A 34 -6.874 -2.728 -3.489 1.00 0.46 N ATOM 400 CA CYS A 34 -5.911 -1.724 -3.043 1.00 0.49 C ATOM 401 C CYS A 34 -4.982 -2.279 -1.965 1.00 0.51 C ATOM 402 O CYS A 34 -4.216 -1.538 -1.359 1.00 0.63 O ATOM 403 CB CYS A 34 -6.649 -0.506 -2.492 1.00 0.45 C ATOM 404 SG CYS A 34 -7.914 0.157 -3.615 1.00 0.58 S ATOM 0 H CYS A 34 -7.426 -3.146 -2.740 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.307 -1.438 -3.904 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.121 -0.776 -1.547 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.924 0.278 -2.274 1.00 0.45 H new ATOM 0 HG CYS A 34 -8.262 1.347 -3.223 1.00 0.58 H new ATOM 409 N PHE A 35 -5.047 -3.583 -1.738 1.00 0.48 N ATOM 410 CA PHE A 35 -4.278 -4.208 -0.666 1.00 0.50 C ATOM 411 C PHE A 35 -2.836 -4.473 -1.094 1.00 0.56 C ATOM 412 O PHE A 35 -1.991 -4.859 -0.286 1.00 1.05 O ATOM 413 CB PHE A 35 -4.949 -5.514 -0.227 1.00 0.48 C ATOM 414 CG PHE A 35 -4.222 -6.219 0.886 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.108 -5.632 2.136 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.639 -7.460 0.676 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.431 -6.269 3.156 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.959 -8.100 1.695 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.857 -7.503 2.936 1.00 0.43 C ATOM 0 H PHE A 35 -5.622 -4.229 -2.279 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.254 -3.517 0.176 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.968 -5.299 0.095 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.020 -6.183 -1.085 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.554 -4.665 2.314 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.717 -7.931 -0.293 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.351 -5.801 4.126 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.508 -9.066 1.521 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.328 -8.003 3.734 1.00 0.43 H new ATOM 429 N HIS A 36 -2.547 -4.256 -2.361 1.00 0.44 N ATOM 430 CA HIS A 36 -1.215 -4.528 -2.871 1.00 0.42 C ATOM 431 C HIS A 36 -0.287 -3.340 -2.641 1.00 0.39 C ATOM 432 O HIS A 36 -0.729 -2.281 -2.199 1.00 0.52 O ATOM 433 CB HIS A 36 -1.264 -4.944 -4.343 1.00 0.60 C ATOM 434 CG HIS A 36 -1.953 -3.985 -5.256 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.253 -4.158 -5.661 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.513 -2.869 -5.876 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.585 -3.196 -6.491 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.551 -2.393 -6.644 1.00 1.15 N ATOM 0 H HIS A 36 -3.207 -3.896 -3.051 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.802 -5.369 -2.314 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.243 -5.087 -4.697 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.764 -5.910 -4.414 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -3.866 -4.917 -5.363 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.530 -2.432 -5.786 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.547 -3.082 -6.969 1.00 1.11 H new ATOM 447 N CYS A 37 0.990 -3.526 -2.955 1.00 0.34 N ATOM 448 CA CYS A 37 2.040 -2.601 -2.548 1.00 0.37 C ATOM 449 C CYS A 37 1.735 -1.158 -2.929 1.00 0.45 C ATOM 450 O CYS A 37 1.413 -0.845 -4.082 1.00 0.49 O ATOM 451 CB CYS A 37 3.370 -3.031 -3.152 1.00 0.37 C ATOM 452 SG CYS A 37 4.822 -2.205 -2.430 1.00 0.76 S ATOM 0 H CYS A 37 1.326 -4.321 -3.498 1.00 0.34 H new ATOM 0 HA CYS A 37 2.096 -2.636 -1.460 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.481 -4.108 -3.028 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.350 -2.834 -4.224 1.00 0.37 H new ATOM 0 HG CYS A 37 5.879 -2.937 -2.623 1.00 0.76 H new ATOM 457 N MET A 38 1.823 -0.297 -1.926 1.00 0.50 N ATOM 458 CA MET A 38 1.624 1.133 -2.092 1.00 0.59 C ATOM 459 C MET A 38 2.824 1.782 -2.768 1.00 0.62 C ATOM 460 O MET A 38 2.701 2.850 -3.368 1.00 0.75 O ATOM 461 CB MET A 38 1.387 1.790 -0.731 1.00 0.71 C ATOM 462 CG MET A 38 0.159 1.268 -0.005 1.00 0.68 C ATOM 463 SD MET A 38 -1.370 1.648 -0.875 1.00 1.22 S ATOM 464 CE MET A 38 -2.557 0.826 0.181 1.00 0.92 C ATOM 0 H MET A 38 2.036 -0.574 -0.968 1.00 0.50 H new ATOM 0 HA MET A 38 0.750 1.278 -2.727 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.264 1.631 -0.103 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.285 2.866 -0.870 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.245 0.188 0.117 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.121 1.700 0.995 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.423 0.527 -0.409 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.098 -0.057 0.625 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.874 1.507 0.971 1.00 0.92 H new ATOM 474 N ALA A 39 3.984 1.145 -2.663 1.00 0.58 N ATOM 475 CA ALA A 39 5.220 1.742 -3.157 1.00 0.68 C ATOM 476 C ALA A 39 5.447 1.453 -4.637 1.00 0.70 C ATOM 477 O ALA A 39 5.686 2.378 -5.417 1.00 0.91 O ATOM 478 CB ALA A 39 6.400 1.278 -2.328 1.00 0.69 C ATOM 0 H ALA A 39 4.095 0.222 -2.244 1.00 0.58 H new ATOM 0 HA ALA A 39 5.124 2.823 -3.056 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.314 1.733 -2.710 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.254 1.574 -1.289 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.482 0.193 -2.388 1.00 0.69 H new ATOM 484 N CYS A 40 5.387 0.182 -5.032 1.00 0.62 N ATOM 485 CA CYS A 40 5.484 -0.152 -6.446 1.00 0.68 C ATOM 486 C CYS A 40 4.092 -0.427 -6.995 1.00 0.75 C ATOM 487 O CYS A 40 3.434 0.483 -7.494 1.00 1.38 O ATOM 488 CB CYS A 40 6.439 -1.340 -6.703 1.00 0.67 C ATOM 489 SG CYS A 40 6.008 -2.909 -5.866 1.00 0.71 S ATOM 0 H CYS A 40 5.274 -0.615 -4.406 1.00 0.62 H new ATOM 0 HA CYS A 40 5.915 0.700 -6.972 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.479 -1.523 -7.777 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.442 -1.048 -6.392 1.00 0.67 H new ATOM 0 HG CYS A 40 5.614 -2.659 -4.653 1.00 0.71 H new ATOM 494 N ARG A 41 3.659 -1.675 -6.875 1.00 0.60 N ATOM 495 CA ARG A 41 2.288 -2.070 -7.185 1.00 0.61 C ATOM 496 C ARG A 41 2.117 -3.588 -7.079 1.00 0.53 C ATOM 497 O ARG A 41 1.058 -4.120 -7.416 1.00 0.68 O ATOM 498 CB ARG A 41 1.875 -1.605 -8.585 1.00 0.78 C ATOM 499 CG ARG A 41 0.381 -1.348 -8.716 1.00 1.14 C ATOM 500 CD ARG A 41 -0.096 -0.309 -7.708 1.00 1.17 C ATOM 501 NE ARG A 41 0.462 1.016 -7.963 1.00 1.62 N ATOM 502 CZ ARG A 41 0.722 1.918 -7.017 1.00 1.99 C ATOM 503 NH1 ARG A 41 0.570 1.615 -5.730 1.00 2.00 N ATOM 504 NH2 ARG A 41 1.165 3.117 -7.355 1.00 2.78 N ATOM 0 H ARG A 41 4.249 -2.445 -6.559 1.00 0.60 H new ATOM 0 HA ARG A 41 1.642 -1.587 -6.452 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.417 -0.692 -8.832 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.172 -2.359 -9.314 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.156 -1.006 -9.726 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.164 -2.280 -8.566 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.184 -0.253 -7.737 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.180 -0.629 -6.703 1.00 1.17 H new ATOM 0 HE ARG A 41 0.667 1.268 -8.930 1.00 1.62 H new ATOM 0 HH11 ARG A 41 0.252 0.685 -5.459 1.00 2.00 H new ATOM 0 HH12 ARG A 41 0.772 2.313 -5.014 1.00 2.00 H new ATOM 0 HH21 ARG A 41 1.307 3.350 -8.338 1.00 2.78 H new ATOM 0 HH22 ARG A 41 1.365 3.809 -6.633 1.00 2.78 H new ATOM 518 N LYS A 42 3.151 -4.276 -6.588 1.00 0.43 N ATOM 519 CA LYS A 42 3.137 -5.732 -6.489 1.00 0.42 C ATOM 520 C LYS A 42 1.973 -6.223 -5.631 1.00 0.36 C ATOM 521 O LYS A 42 1.669 -5.639 -4.591 1.00 0.35 O ATOM 522 CB LYS A 42 4.459 -6.235 -5.899 1.00 0.46 C ATOM 523 CG LYS A 42 4.514 -7.747 -5.750 1.00 0.51 C ATOM 524 CD LYS A 42 5.856 -8.225 -5.222 1.00 1.00 C ATOM 525 CE LYS A 42 5.884 -9.739 -5.104 1.00 1.15 C ATOM 526 NZ LYS A 42 7.225 -10.252 -4.732 1.00 1.80 N ATOM 0 H LYS A 42 4.011 -3.843 -6.252 1.00 0.43 H new ATOM 0 HA LYS A 42 3.011 -6.130 -7.496 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.281 -5.910 -6.537 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.612 -5.775 -4.923 1.00 0.46 H new ATOM 0 HG2 LYS A 42 3.723 -8.072 -5.074 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.319 -8.213 -6.716 1.00 0.51 H new ATOM 0 HD2 LYS A 42 6.652 -7.893 -5.888 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.048 -7.777 -4.247 1.00 1.00 H new ATOM 0 HE2 LYS A 42 5.156 -10.056 -4.357 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.579 -10.180 -6.053 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 7.193 -11.289 -4.664 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 7.917 -9.974 -5.457 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.507 -9.853 -3.814 1.00 1.80 H new ATOM 540 N ALA A 43 1.325 -7.295 -6.077 1.00 0.41 N ATOM 541 CA ALA A 43 0.220 -7.895 -5.340 1.00 0.42 C ATOM 542 C ALA A 43 0.735 -8.666 -4.126 1.00 0.39 C ATOM 543 O ALA A 43 1.500 -9.624 -4.269 1.00 0.54 O ATOM 544 CB ALA A 43 -0.588 -8.813 -6.248 1.00 0.53 C ATOM 0 H ALA A 43 1.549 -7.768 -6.952 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.430 -7.094 -4.987 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.409 -9.253 -5.682 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.989 -8.238 -7.083 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.056 -9.606 -6.630 1.00 0.53 H new ATOM 550 N LEU A 44 0.316 -8.244 -2.937 1.00 0.35 N ATOM 551 CA LEU A 44 0.771 -8.863 -1.695 1.00 0.34 C ATOM 552 C LEU A 44 -0.161 -9.977 -1.239 1.00 0.41 C ATOM 553 O LEU A 44 -1.352 -9.979 -1.549 1.00 0.47 O ATOM 554 CB LEU A 44 0.884 -7.823 -0.574 1.00 0.31 C ATOM 555 CG LEU A 44 2.208 -7.057 -0.500 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.378 -8.020 -0.468 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.352 -6.103 -1.666 1.00 0.27 C ATOM 0 H LEU A 44 -0.340 -7.474 -2.806 1.00 0.35 H new ATOM 0 HA LEU A 44 1.752 -9.290 -1.903 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.076 -7.101 -0.692 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.725 -8.327 0.379 1.00 0.31 H new ATOM 0 HG LEU A 44 2.205 -6.474 0.421 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.310 -7.458 -0.415 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.294 -8.666 0.406 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.372 -8.630 -1.372 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.301 -5.573 -1.587 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.326 -6.664 -2.600 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.533 -5.384 -1.651 1.00 0.27 H new ATOM 569 N ASP A 45 0.407 -10.922 -0.508 1.00 0.47 N ATOM 570 CA ASP A 45 -0.346 -12.002 0.108 1.00 0.57 C ATOM 571 C ASP A 45 -0.233 -11.880 1.626 1.00 0.55 C ATOM 572 O ASP A 45 0.631 -11.151 2.112 1.00 0.54 O ATOM 573 CB ASP A 45 0.189 -13.357 -0.376 1.00 0.71 C ATOM 574 CG ASP A 45 -0.473 -14.539 0.304 1.00 1.35 C ATOM 575 OD1 ASP A 45 -1.634 -14.856 -0.032 1.00 1.65 O ATOM 576 OD2 ASP A 45 0.165 -15.148 1.189 1.00 2.17 O ATOM 0 H ASP A 45 1.410 -10.962 -0.324 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.396 -11.935 -0.177 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.040 -13.435 -1.453 1.00 0.71 H new ATOM 0 HB3 ASP A 45 1.264 -13.400 -0.199 1.00 0.71 H new ATOM 581 N SER A 46 -1.081 -12.597 2.359 1.00 0.66 N ATOM 582 CA SER A 46 -1.161 -12.493 3.818 1.00 0.71 C ATOM 583 C SER A 46 0.215 -12.487 4.500 1.00 0.65 C ATOM 584 O SER A 46 0.474 -11.674 5.387 1.00 0.73 O ATOM 585 CB SER A 46 -1.986 -13.659 4.364 1.00 0.90 C ATOM 586 OG SER A 46 -3.228 -13.770 3.689 1.00 1.58 O ATOM 0 H SER A 46 -1.735 -13.269 1.959 1.00 0.66 H new ATOM 0 HA SER A 46 -1.635 -11.537 4.042 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.425 -14.587 4.254 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.160 -13.516 5.430 1.00 0.90 H new ATOM 0 HG SER A 46 -3.734 -14.524 4.057 1.00 1.58 H new ATOM 592 N THR A 47 1.099 -13.377 4.074 1.00 0.63 N ATOM 593 CA THR A 47 2.371 -13.553 4.757 1.00 0.71 C ATOM 594 C THR A 47 3.514 -12.813 4.048 1.00 0.63 C ATOM 595 O THR A 47 4.624 -12.713 4.575 1.00 0.85 O ATOM 596 CB THR A 47 2.709 -15.053 4.875 1.00 0.89 C ATOM 597 OG1 THR A 47 1.542 -15.777 5.293 1.00 1.60 O ATOM 598 CG2 THR A 47 3.823 -15.287 5.883 1.00 1.71 C ATOM 0 H THR A 47 0.961 -13.984 3.266 1.00 0.63 H new ATOM 0 HA THR A 47 2.267 -13.122 5.753 1.00 0.71 H new ATOM 0 HB THR A 47 3.042 -15.403 3.898 1.00 0.89 H new ATOM 0 HG1 THR A 47 1.757 -16.730 5.366 1.00 1.60 H new ATOM 0 HG21 THR A 47 4.040 -16.353 5.945 1.00 1.71 H new ATOM 0 HG22 THR A 47 4.719 -14.753 5.566 1.00 1.71 H new ATOM 0 HG23 THR A 47 3.510 -14.923 6.862 1.00 1.71 H new ATOM 606 N THR A 48 3.250 -12.269 2.870 1.00 0.46 N ATOM 607 CA THR A 48 4.307 -11.631 2.102 1.00 0.43 C ATOM 608 C THR A 48 4.289 -10.108 2.251 1.00 0.33 C ATOM 609 O THR A 48 5.294 -9.447 1.986 1.00 0.36 O ATOM 610 CB THR A 48 4.251 -12.026 0.612 1.00 0.50 C ATOM 611 OG1 THR A 48 2.921 -11.878 0.110 1.00 0.51 O ATOM 612 CG2 THR A 48 4.717 -13.463 0.419 1.00 0.66 C ATOM 0 H THR A 48 2.329 -12.256 2.431 1.00 0.46 H new ATOM 0 HA THR A 48 5.248 -11.995 2.515 1.00 0.43 H new ATOM 0 HB THR A 48 4.918 -11.364 0.059 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.881 -12.205 -0.813 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.670 -13.722 -0.639 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.744 -13.563 0.772 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.072 -14.134 0.986 1.00 0.66 H new ATOM 620 N VAL A 49 3.158 -9.557 2.684 1.00 0.33 N ATOM 621 CA VAL A 49 3.059 -8.117 2.921 1.00 0.30 C ATOM 622 C VAL A 49 3.841 -7.713 4.164 1.00 0.30 C ATOM 623 O VAL A 49 3.740 -8.350 5.213 1.00 0.36 O ATOM 624 CB VAL A 49 1.589 -7.644 3.047 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.779 -8.586 3.922 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.524 -6.231 3.601 1.00 0.51 C ATOM 0 H VAL A 49 2.303 -10.079 2.877 1.00 0.33 H new ATOM 0 HA VAL A 49 3.494 -7.627 2.050 1.00 0.30 H new ATOM 0 HB VAL A 49 1.155 -7.650 2.047 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.248 -8.226 3.990 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.785 -9.584 3.485 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.217 -8.624 4.919 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.483 -5.919 3.681 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.987 -6.205 4.587 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.055 -5.553 2.933 1.00 0.51 H new ATOM 636 N ALA A 50 4.634 -6.663 4.031 1.00 0.29 N ATOM 637 CA ALA A 50 5.392 -6.134 5.148 1.00 0.34 C ATOM 638 C ALA A 50 4.777 -4.828 5.625 1.00 0.34 C ATOM 639 O ALA A 50 4.851 -3.804 4.941 1.00 0.36 O ATOM 640 CB ALA A 50 6.841 -5.930 4.742 1.00 0.38 C ATOM 0 H ALA A 50 4.769 -6.159 3.155 1.00 0.29 H new ATOM 0 HA ALA A 50 5.361 -6.848 5.971 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.403 -5.532 5.587 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.271 -6.884 4.437 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.890 -5.227 3.910 1.00 0.38 H new ATOM 646 N ALA A 51 4.150 -4.875 6.787 1.00 0.39 N ATOM 647 CA ALA A 51 3.530 -3.700 7.366 1.00 0.42 C ATOM 648 C ALA A 51 4.317 -3.207 8.575 1.00 0.48 C ATOM 649 O ALA A 51 4.732 -3.994 9.430 1.00 0.68 O ATOM 650 CB ALA A 51 2.090 -4.000 7.750 1.00 0.54 C ATOM 0 H ALA A 51 4.057 -5.721 7.350 1.00 0.39 H new ATOM 0 HA ALA A 51 3.534 -2.907 6.618 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.636 -3.109 8.184 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.531 -4.297 6.863 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.069 -4.810 8.480 1.00 0.54 H new ATOM 656 N HIS A 52 4.530 -1.903 8.628 1.00 0.56 N ATOM 657 CA HIS A 52 5.233 -1.283 9.738 1.00 0.64 C ATOM 658 C HIS A 52 4.543 0.015 10.133 1.00 0.68 C ATOM 659 O HIS A 52 4.442 0.938 9.324 1.00 0.71 O ATOM 660 CB HIS A 52 6.698 -1.015 9.369 1.00 0.74 C ATOM 661 CG HIS A 52 7.529 -0.506 10.516 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.418 0.542 10.405 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.613 -0.930 11.801 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.010 0.738 11.569 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.537 -0.142 12.433 1.00 1.32 N ATOM 0 H HIS A 52 4.223 -1.249 7.908 1.00 0.56 H new ATOM 0 HA HIS A 52 5.213 -1.967 10.586 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.142 -1.936 8.991 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.732 -0.288 8.557 1.00 0.74 H new ATOM 0 HD2 HIS A 52 7.054 -1.740 12.245 1.00 1.28 H new ATOM 0 HE1 HIS A 52 9.755 1.491 11.779 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.815 -0.221 13.411 1.00 1.32 H new ATOM 674 N GLU A 53 4.059 0.059 11.372 1.00 0.82 N ATOM 675 CA GLU A 53 3.381 1.229 11.929 1.00 0.97 C ATOM 676 C GLU A 53 2.052 1.484 11.225 1.00 0.94 C ATOM 677 O GLU A 53 1.003 1.066 11.711 1.00 1.26 O ATOM 678 CB GLU A 53 4.276 2.474 11.869 1.00 1.10 C ATOM 679 CG GLU A 53 5.577 2.323 12.642 1.00 1.47 C ATOM 680 CD GLU A 53 5.351 1.969 14.096 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.227 0.763 14.408 1.00 2.36 O ATOM 682 OE2 GLU A 53 5.294 2.889 14.935 1.00 2.26 O ATOM 0 H GLU A 53 4.126 -0.723 12.024 1.00 0.82 H new ATOM 0 HA GLU A 53 3.172 1.017 12.978 1.00 0.97 H new ATOM 0 HB2 GLU A 53 4.505 2.697 10.827 1.00 1.10 H new ATOM 0 HB3 GLU A 53 3.725 3.327 12.264 1.00 1.10 H new ATOM 0 HG2 GLU A 53 6.186 1.550 12.174 1.00 1.47 H new ATOM 0 HG3 GLU A 53 6.142 3.253 12.582 1.00 1.47 H new ATOM 689 N SER A 54 2.101 2.151 10.081 1.00 0.83 N ATOM 690 CA SER A 54 0.897 2.448 9.316 1.00 0.94 C ATOM 691 C SER A 54 1.117 2.188 7.827 1.00 0.85 C ATOM 692 O SER A 54 0.229 2.424 7.004 1.00 1.06 O ATOM 693 CB SER A 54 0.484 3.904 9.545 1.00 1.17 C ATOM 694 OG SER A 54 1.572 4.790 9.318 1.00 1.85 O ATOM 0 H SER A 54 2.963 2.498 9.661 1.00 0.83 H new ATOM 0 HA SER A 54 0.098 1.790 9.658 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.341 4.159 8.880 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.120 4.025 10.565 1.00 1.17 H new ATOM 0 HG SER A 54 1.764 4.832 8.358 1.00 1.85 H new ATOM 700 N GLU A 55 2.300 1.695 7.482 1.00 0.70 N ATOM 701 CA GLU A 55 2.664 1.517 6.086 1.00 0.72 C ATOM 702 C GLU A 55 2.718 0.040 5.718 1.00 0.62 C ATOM 703 O GLU A 55 3.174 -0.786 6.506 1.00 0.87 O ATOM 704 CB GLU A 55 4.017 2.169 5.804 1.00 0.88 C ATOM 705 CG GLU A 55 4.119 3.613 6.278 1.00 1.09 C ATOM 706 CD GLU A 55 2.943 4.464 5.843 1.00 1.79 C ATOM 707 OE1 GLU A 55 2.647 4.516 4.628 1.00 2.34 O ATOM 708 OE2 GLU A 55 2.311 5.094 6.719 1.00 2.50 O ATOM 0 H GLU A 55 3.019 1.413 8.148 1.00 0.70 H new ATOM 0 HA GLU A 55 1.899 1.997 5.476 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.799 1.583 6.287 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.209 2.135 4.732 1.00 0.88 H new ATOM 0 HG2 GLU A 55 4.189 3.628 7.366 1.00 1.09 H new ATOM 0 HG3 GLU A 55 5.040 4.052 5.893 1.00 1.09 H new ATOM 715 N ILE A 56 2.251 -0.275 4.516 1.00 0.51 N ATOM 716 CA ILE A 56 2.255 -1.646 4.006 1.00 0.40 C ATOM 717 C ILE A 56 2.849 -1.678 2.599 1.00 0.36 C ATOM 718 O ILE A 56 2.415 -0.935 1.716 1.00 0.42 O ATOM 719 CB ILE A 56 0.821 -2.258 4.007 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.561 -3.103 2.752 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.230 -1.168 4.143 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.838 -3.676 2.679 1.00 0.51 C ATOM 0 H ILE A 56 1.860 0.408 3.867 1.00 0.51 H new ATOM 0 HA ILE A 56 2.873 -2.253 4.668 1.00 0.40 H new ATOM 0 HB ILE A 56 0.751 -2.920 4.870 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.738 -2.489 1.869 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.281 -3.921 2.721 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.223 -1.618 4.141 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.077 -0.630 5.078 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.145 -0.474 3.307 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.945 -4.260 1.765 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.014 -4.318 3.542 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.564 -2.863 2.677 1.00 0.51 H new ATOM 734 N TYR A 57 3.861 -2.519 2.404 1.00 0.30 N ATOM 735 CA TYR A 57 4.511 -2.644 1.104 1.00 0.31 C ATOM 736 C TYR A 57 4.937 -4.081 0.858 1.00 0.25 C ATOM 737 O TYR A 57 4.799 -4.940 1.733 1.00 0.25 O ATOM 738 CB TYR A 57 5.767 -1.764 1.003 1.00 0.39 C ATOM 739 CG TYR A 57 5.619 -0.353 1.522 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.948 0.615 0.790 1.00 1.06 C ATOM 741 CD2 TYR A 57 6.172 0.009 2.740 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.827 1.907 1.264 1.00 1.11 C ATOM 743 CE2 TYR A 57 6.057 1.296 3.219 1.00 1.17 C ATOM 744 CZ TYR A 57 5.387 2.242 2.477 1.00 0.63 C ATOM 745 OH TYR A 57 5.277 3.527 2.956 1.00 0.76 O ATOM 0 H TYR A 57 4.248 -3.123 3.129 1.00 0.30 H new ATOM 0 HA TYR A 57 3.781 -2.322 0.361 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.575 -2.250 1.550 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.073 -1.717 -0.042 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.514 0.355 -0.164 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.702 -0.730 3.323 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.296 2.650 0.687 1.00 1.11 H new ATOM 0 HE2 TYR A 57 6.491 1.561 4.172 1.00 1.17 H new ATOM 0 HH TYR A 57 5.727 3.592 3.824 1.00 0.76 H new ATOM 755 N CYS A 58 5.444 -4.336 -0.342 1.00 0.26 N ATOM 756 CA CYS A 58 6.063 -5.609 -0.647 1.00 0.27 C ATOM 757 C CYS A 58 7.444 -5.663 0.007 1.00 0.28 C ATOM 758 O CYS A 58 7.962 -4.641 0.466 1.00 0.35 O ATOM 759 CB CYS A 58 6.176 -5.808 -2.166 1.00 0.46 C ATOM 760 SG CYS A 58 7.484 -4.818 -2.967 1.00 0.91 S ATOM 0 H CYS A 58 5.436 -3.673 -1.117 1.00 0.26 H new ATOM 0 HA CYS A 58 5.444 -6.414 -0.252 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.362 -6.863 -2.368 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.219 -5.559 -2.624 1.00 0.46 H new ATOM 0 HG CYS A 58 6.983 -4.176 -3.981 1.00 0.91 H new ATOM 765 N LYS A 59 8.045 -6.845 0.036 1.00 0.34 N ATOM 766 CA LYS A 59 9.348 -7.019 0.673 1.00 0.41 C ATOM 767 C LYS A 59 10.450 -6.340 -0.135 1.00 0.41 C ATOM 768 O LYS A 59 11.563 -6.153 0.353 1.00 0.48 O ATOM 769 CB LYS A 59 9.668 -8.506 0.849 1.00 0.55 C ATOM 770 CG LYS A 59 8.653 -9.252 1.700 1.00 0.64 C ATOM 771 CD LYS A 59 9.053 -10.705 1.903 1.00 0.87 C ATOM 772 CE LYS A 59 7.961 -11.495 2.607 1.00 1.30 C ATOM 773 NZ LYS A 59 7.713 -11.013 3.995 1.00 1.96 N ATOM 0 H LYS A 59 7.655 -7.695 -0.371 1.00 0.34 H new ATOM 0 HA LYS A 59 9.303 -6.549 1.655 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.721 -8.976 -0.133 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.654 -8.605 1.304 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.559 -8.761 2.669 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.674 -9.207 1.223 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.268 -11.162 0.937 1.00 0.87 H new ATOM 0 HD3 LYS A 59 9.971 -10.751 2.489 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.038 -11.425 2.031 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.240 -12.548 2.636 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 6.985 -11.605 4.443 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 8.594 -11.071 4.545 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 7.387 -10.026 3.967 1.00 1.96 H new ATOM 787 N VAL A 60 10.129 -5.958 -1.366 1.00 0.44 N ATOM 788 CA VAL A 60 11.093 -5.294 -2.233 1.00 0.52 C ATOM 789 C VAL A 60 11.220 -3.823 -1.854 1.00 0.48 C ATOM 790 O VAL A 60 12.320 -3.322 -1.633 1.00 0.52 O ATOM 791 CB VAL A 60 10.702 -5.414 -3.724 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.748 -4.758 -4.619 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.509 -6.874 -4.107 1.00 0.78 C ATOM 0 H VAL A 60 9.209 -6.097 -1.785 1.00 0.44 H new ATOM 0 HA VAL A 60 12.053 -5.792 -2.094 1.00 0.52 H new ATOM 0 HB VAL A 60 9.758 -4.889 -3.870 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.448 -4.857 -5.662 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.833 -3.702 -4.365 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.711 -5.246 -4.471 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.234 -6.941 -5.160 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.437 -7.420 -3.939 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.717 -7.309 -3.497 1.00 0.78 H new ATOM 803 N CYS A 61 10.087 -3.137 -1.759 1.00 0.44 N ATOM 804 CA CYS A 61 10.083 -1.733 -1.371 1.00 0.46 C ATOM 805 C CYS A 61 10.418 -1.584 0.106 1.00 0.43 C ATOM 806 O CYS A 61 11.029 -0.597 0.518 1.00 0.49 O ATOM 807 CB CYS A 61 8.735 -1.097 -1.677 1.00 0.49 C ATOM 808 SG CYS A 61 8.274 -1.191 -3.434 1.00 0.64 S ATOM 0 H CYS A 61 9.164 -3.529 -1.945 1.00 0.44 H new ATOM 0 HA CYS A 61 10.848 -1.216 -1.951 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.966 -1.588 -1.081 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.757 -0.051 -1.370 1.00 0.49 H new ATOM 0 HG CYS A 61 7.035 -1.570 -3.538 1.00 0.64 H new ATOM 813 N TYR A 62 10.014 -2.567 0.901 1.00 0.38 N ATOM 814 CA TYR A 62 10.384 -2.606 2.306 1.00 0.42 C ATOM 815 C TYR A 62 11.901 -2.718 2.426 1.00 0.48 C ATOM 816 O TYR A 62 12.524 -2.034 3.237 1.00 0.55 O ATOM 817 CB TYR A 62 9.701 -3.787 3.006 1.00 0.46 C ATOM 818 CG TYR A 62 9.817 -3.762 4.517 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.864 -3.111 5.291 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.870 -4.393 5.167 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.956 -3.091 6.671 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.969 -4.381 6.547 1.00 0.77 C ATOM 823 CZ TYR A 62 10.010 -3.726 7.294 1.00 0.80 C ATOM 824 OH TYR A 62 10.101 -3.715 8.670 1.00 0.94 O ATOM 0 H TYR A 62 9.431 -3.346 0.595 1.00 0.38 H new ATOM 0 HA TYR A 62 10.053 -1.688 2.791 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.646 -3.796 2.733 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.134 -4.716 2.634 1.00 0.46 H new ATOM 0 HD1 TYR A 62 8.037 -2.612 4.807 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.624 -4.902 4.585 1.00 0.65 H new ATOM 0 HE1 TYR A 62 8.206 -2.581 7.258 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.791 -4.881 7.037 1.00 0.77 H new ATOM 0 HH TYR A 62 10.901 -4.208 8.949 1.00 0.94 H new ATOM 834 N GLY A 63 12.489 -3.564 1.586 1.00 0.51 N ATOM 835 CA GLY A 63 13.930 -3.716 1.558 1.00 0.62 C ATOM 836 C GLY A 63 14.618 -2.580 0.821 1.00 0.64 C ATOM 837 O GLY A 63 15.845 -2.505 0.787 1.00 0.80 O ATOM 0 H GLY A 63 11.987 -4.151 0.920 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.307 -3.764 2.579 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.184 -4.662 1.080 1.00 0.62 H new ATOM 841 N ARG A 64 13.820 -1.716 0.209 1.00 0.60 N ATOM 842 CA ARG A 64 14.331 -0.510 -0.421 1.00 0.68 C ATOM 843 C ARG A 64 14.413 0.614 0.605 1.00 0.71 C ATOM 844 O ARG A 64 15.473 1.192 0.824 1.00 0.84 O ATOM 845 CB ARG A 64 13.424 -0.085 -1.581 1.00 0.73 C ATOM 846 CG ARG A 64 13.895 1.173 -2.298 1.00 1.17 C ATOM 847 CD ARG A 64 12.843 1.694 -3.266 1.00 1.29 C ATOM 848 NE ARG A 64 12.547 0.737 -4.332 1.00 1.76 N ATOM 849 CZ ARG A 64 11.308 0.423 -4.727 1.00 2.22 C ATOM 850 NH1 ARG A 64 10.258 0.978 -4.131 1.00 2.24 N ATOM 851 NH2 ARG A 64 11.119 -0.441 -5.724 1.00 3.11 N ATOM 0 H ARG A 64 12.809 -1.831 0.136 1.00 0.60 H new ATOM 0 HA ARG A 64 15.327 -0.717 -0.813 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.363 -0.901 -2.301 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.416 0.080 -1.201 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.129 1.944 -1.564 1.00 1.17 H new ATOM 0 HG3 ARG A 64 14.816 0.960 -2.841 1.00 1.17 H new ATOM 0 HD2 ARG A 64 11.928 1.919 -2.718 1.00 1.29 H new ATOM 0 HD3 ARG A 64 13.189 2.629 -3.706 1.00 1.29 H new ATOM 0 HE ARG A 64 13.331 0.283 -4.801 1.00 1.76 H new ATOM 0 HH11 ARG A 64 10.396 1.644 -3.371 1.00 2.24 H new ATOM 0 HH12 ARG A 64 9.314 0.738 -4.433 1.00 2.24 H new ATOM 0 HH21 ARG A 64 11.921 -0.866 -6.189 1.00 3.11 H new ATOM 0 HH22 ARG A 64 10.172 -0.677 -6.022 1.00 3.11 H new ATOM 865 N ARG A 65 13.283 0.902 1.243 1.00 0.67 N ATOM 866 CA ARG A 65 13.207 1.984 2.217 1.00 0.77 C ATOM 867 C ARG A 65 13.972 1.635 3.489 1.00 0.83 C ATOM 868 O ARG A 65 14.717 2.455 4.017 1.00 0.97 O ATOM 869 CB ARG A 65 11.750 2.299 2.559 1.00 0.84 C ATOM 870 CG ARG A 65 11.599 3.408 3.586 1.00 1.33 C ATOM 871 CD ARG A 65 10.143 3.661 3.932 1.00 1.31 C ATOM 872 NE ARG A 65 10.009 4.683 4.963 1.00 1.86 N ATOM 873 CZ ARG A 65 8.878 4.946 5.615 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.748 4.337 5.274 1.00 1.79 N ATOM 875 NH2 ARG A 65 8.878 5.846 6.587 1.00 2.98 N ATOM 0 H ARG A 65 12.406 0.400 1.102 1.00 0.67 H new ATOM 0 HA ARG A 65 13.666 2.865 1.768 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.224 2.583 1.648 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.269 1.396 2.936 1.00 0.84 H new ATOM 0 HG2 ARG A 65 12.147 3.143 4.490 1.00 1.33 H new ATOM 0 HG3 ARG A 65 12.045 4.324 3.200 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.604 3.972 3.037 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.683 2.734 4.275 1.00 1.31 H new ATOM 0 HE ARG A 65 10.835 5.232 5.200 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.743 3.663 4.508 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.885 4.543 5.778 1.00 1.79 H new ATOM 0 HH21 ARG A 65 9.741 6.332 6.832 1.00 2.98 H new ATOM 0 HH22 ARG A 65 8.015 6.053 7.091 1.00 2.98 H new ATOM 889 N TYR A 66 13.781 0.418 3.976 1.00 0.82 N ATOM 890 CA TYR A 66 14.464 -0.032 5.180 1.00 0.96 C ATOM 891 C TYR A 66 15.673 -0.877 4.803 1.00 1.07 C ATOM 892 O TYR A 66 16.120 -1.731 5.571 1.00 1.35 O ATOM 893 CB TYR A 66 13.518 -0.845 6.072 1.00 1.04 C ATOM 894 CG TYR A 66 12.370 -0.048 6.652 1.00 1.07 C ATOM 895 CD1 TYR A 66 12.567 0.788 7.742 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.089 -0.143 6.121 1.00 1.43 C ATOM 897 CE1 TYR A 66 11.521 1.505 8.288 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.039 0.576 6.660 1.00 1.50 C ATOM 899 CZ TYR A 66 10.261 1.397 7.742 1.00 1.32 C ATOM 900 OH TYR A 66 9.214 2.107 8.289 1.00 1.50 O ATOM 0 H TYR A 66 13.160 -0.274 3.557 1.00 0.82 H new ATOM 0 HA TYR A 66 14.794 0.845 5.737 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.113 -1.674 5.491 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.093 -1.280 6.890 1.00 1.04 H new ATOM 0 HD1 TYR A 66 13.554 0.879 8.170 1.00 1.59 H new ATOM 0 HD2 TYR A 66 10.911 -0.789 5.274 1.00 1.43 H new ATOM 0 HE1 TYR A 66 11.690 2.148 9.139 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.050 0.494 6.234 1.00 1.50 H new ATOM 0 HH TYR A 66 9.063 1.809 9.210 1.00 1.50 H new