USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 290 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 64 CYS SG : rot 32:sc= -1.97! USER MOD Set 1.2: A 67 CYS SG : rot 82:sc= 0.706 USER MOD Set 1.3: A 74 CYS SG : rot 158:sc= -1.67! USER MOD Set 1.4: A 81 CYS SG : rot -169:sc= 2.16 USER MOD Set 1.5: A 84 CYS SG : rot -46:sc= 1.2 USER MOD Set 1.6: A 93 CYS SG : rot -67:sc= 0.201 USER MOD Single : A 63 SER OG : rot 180:sc=-0.000155 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -159:sc= 0.168 (180deg=-0.596) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ -172:sc=-0.000918 (180deg=-0.0963) USER MOD Single : A 80 HIS : no HD1:sc= -0.403 X(o=-0.4,f=-0.5) USER MOD Single : A 82 GLN : amide:sc= -0.0202 X(o=-0.02,f=-0.053) USER MOD Single : A 83 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.014) USER MOD Single : A 85 THR OG1 : rot 66:sc= 0.682 USER MOD Single : A 86 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0696) USER MOD Single : A 87 THR OG1 : rot -13:sc= 0.0737 USER MOD Single : A 91 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-5.2!) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 62 6.419 -6.613 -2.826 1.00 0.00 N ATOM 34 CA LEU A 62 5.316 -6.075 -3.585 1.00 0.00 C ATOM 35 C LEU A 62 4.799 -4.753 -3.096 1.00 0.00 C ATOM 36 O LEU A 62 5.054 -4.293 -1.984 1.00 0.00 O ATOM 37 CB LEU A 62 4.127 -7.043 -3.801 1.00 0.00 C ATOM 38 CG LEU A 62 4.469 -8.272 -4.677 1.00 0.00 C ATOM 39 CD1 LEU A 62 3.323 -9.294 -4.634 1.00 0.00 C ATOM 40 CD2 LEU A 62 4.779 -7.891 -6.137 1.00 0.00 C ATOM 0 HA LEU A 62 5.789 -5.915 -4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.772 -7.389 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.306 -6.496 -4.264 1.00 0.00 H new ATOM 0 HG LEU A 62 5.373 -8.716 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.578 -10.153 -5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.167 -9.623 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.410 -8.833 -5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.012 -8.791 -6.706 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.912 -7.398 -6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.633 -7.214 -6.163 1.00 0.00 H new ATOM 52 N SER A 63 4.047 -4.103 -4.002 1.00 0.00 N ATOM 53 CA SER A 63 3.530 -2.786 -3.822 1.00 0.00 C ATOM 54 C SER A 63 2.516 -2.707 -4.911 1.00 0.00 C ATOM 55 O SER A 63 2.602 -3.471 -5.873 1.00 0.00 O ATOM 56 CB SER A 63 4.618 -1.705 -4.025 1.00 0.00 C ATOM 57 OG SER A 63 4.081 -0.395 -4.000 1.00 0.00 O ATOM 0 H SER A 63 3.789 -4.515 -4.899 1.00 0.00 H new ATOM 0 HA SER A 63 3.139 -2.612 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.373 -1.801 -3.245 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.120 -1.872 -4.978 1.00 0.00 H new ATOM 0 HG SER A 63 4.802 0.256 -4.130 1.00 0.00 H new ATOM 63 N CYS A 64 1.523 -1.794 -4.791 1.00 0.00 N ATOM 64 CA CYS A 64 0.483 -1.699 -5.768 1.00 0.00 C ATOM 65 C CYS A 64 0.933 -0.927 -6.978 1.00 0.00 C ATOM 66 O CYS A 64 2.076 -0.483 -7.078 1.00 0.00 O ATOM 67 CB CYS A 64 -0.775 -0.985 -5.252 1.00 0.00 C ATOM 68 SG CYS A 64 -1.375 -1.508 -3.650 1.00 0.00 S ATOM 0 H CYS A 64 1.446 -1.129 -4.021 1.00 0.00 H new ATOM 0 HA CYS A 64 0.248 -2.735 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.569 0.085 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.573 -1.127 -5.980 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.372 -1.876 -2.910 1.00 0.00 H new ATOM 73 N THR A 65 -0.008 -0.760 -7.933 1.00 0.00 N ATOM 74 CA THR A 65 0.243 -0.201 -9.231 1.00 0.00 C ATOM 75 C THR A 65 0.481 1.277 -9.171 1.00 0.00 C ATOM 76 O THR A 65 1.335 1.772 -9.903 1.00 0.00 O ATOM 77 CB THR A 65 -0.881 -0.462 -10.206 1.00 0.00 C ATOM 78 OG1 THR A 65 -2.128 -0.122 -9.616 1.00 0.00 O ATOM 79 CG2 THR A 65 -0.888 -1.949 -10.615 1.00 0.00 C ATOM 0 H THR A 65 -0.983 -1.026 -7.794 1.00 0.00 H new ATOM 0 HA THR A 65 1.143 -0.703 -9.585 1.00 0.00 H new ATOM 0 HB THR A 65 -0.727 0.153 -11.092 1.00 0.00 H new ATOM 0 HG1 THR A 65 -2.850 -0.293 -10.256 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.701 -2.129 -11.318 1.00 0.00 H new ATOM 0 HG22 THR A 65 0.062 -2.201 -11.087 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.030 -2.569 -9.730 1.00 0.00 H new ATOM 87 N ILE A 66 -0.252 2.020 -8.307 1.00 0.00 N ATOM 88 CA ILE A 66 0.002 3.429 -8.175 1.00 0.00 C ATOM 89 C ILE A 66 1.071 3.620 -7.159 1.00 0.00 C ATOM 90 O ILE A 66 1.852 4.558 -7.265 1.00 0.00 O ATOM 91 CB ILE A 66 -1.127 4.318 -7.732 1.00 0.00 C ATOM 92 CG1 ILE A 66 -2.519 3.724 -8.010 1.00 0.00 C ATOM 93 CG2 ILE A 66 -0.910 5.696 -8.396 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.639 4.588 -7.421 1.00 0.00 C ATOM 0 H ILE A 66 -1.000 1.656 -7.716 1.00 0.00 H new ATOM 0 HA ILE A 66 0.242 3.729 -9.195 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.111 4.420 -6.647 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -2.664 3.627 -9.086 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -2.576 2.720 -7.589 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -1.711 6.373 -8.099 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.049 6.106 -8.078 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -0.914 5.582 -9.480 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.604 4.132 -7.641 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -3.511 4.664 -6.341 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -3.600 5.584 -7.862 1.00 0.00 H new ATOM 106 N CYS A 67 1.115 2.746 -6.131 1.00 0.00 N ATOM 107 CA CYS A 67 1.955 2.946 -4.983 1.00 0.00 C ATOM 108 C CYS A 67 3.406 2.695 -5.253 1.00 0.00 C ATOM 109 O CYS A 67 4.251 3.159 -4.490 1.00 0.00 O ATOM 110 CB CYS A 67 1.555 2.047 -3.811 1.00 0.00 C ATOM 111 SG CYS A 67 -0.030 2.570 -3.092 1.00 0.00 S ATOM 0 H CYS A 67 0.561 1.890 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 67 1.810 3.997 -4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.480 1.014 -4.151 1.00 0.00 H new ATOM 0 HB3 CYS A 67 2.331 2.075 -3.046 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.008 2.087 -3.800 1.00 0.00 H new ATOM 116 N ARG A 68 3.732 1.965 -6.342 1.00 0.00 N ATOM 117 CA ARG A 68 5.093 1.782 -6.762 1.00 0.00 C ATOM 118 C ARG A 68 5.563 3.028 -7.459 1.00 0.00 C ATOM 119 O ARG A 68 6.743 3.369 -7.384 1.00 0.00 O ATOM 120 CB ARG A 68 5.248 0.572 -7.711 1.00 0.00 C ATOM 121 CG ARG A 68 6.693 0.184 -8.075 1.00 0.00 C ATOM 122 CD ARG A 68 7.555 -0.206 -6.870 1.00 0.00 C ATOM 123 NE ARG A 68 8.902 -0.587 -7.381 1.00 0.00 N ATOM 124 CZ ARG A 68 9.898 -0.944 -6.518 1.00 0.00 C ATOM 125 NH1 ARG A 68 9.666 -0.976 -5.173 1.00 0.00 N ATOM 126 NH2 ARG A 68 11.135 -1.262 -7.003 1.00 0.00 N ATOM 0 H ARG A 68 3.046 1.498 -6.935 1.00 0.00 H new ATOM 0 HA ARG A 68 5.697 1.586 -5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.766 -0.290 -7.251 1.00 0.00 H new ATOM 0 HB3 ARG A 68 4.707 0.786 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 68 6.669 -0.650 -8.777 1.00 0.00 H new ATOM 0 HG3 ARG A 68 7.164 1.021 -8.590 1.00 0.00 H new ATOM 0 HD2 ARG A 68 7.633 0.626 -6.170 1.00 0.00 H new ATOM 0 HD3 ARG A 68 7.102 -1.037 -6.329 1.00 0.00 H new ATOM 0 HE ARG A 68 9.082 -0.581 -8.385 1.00 0.00 H new ATOM 0 HH11 ARG A 68 8.745 -0.733 -4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 68 10.414 -1.243 -4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 68 11.312 -1.232 -8.007 1.00 0.00 H new ATOM 0 HH22 ARG A 68 11.881 -1.529 -6.361 1.00 0.00 H new ATOM 140 N LYS A 69 4.644 3.733 -8.159 1.00 0.00 N ATOM 141 CA LYS A 69 4.963 4.935 -8.881 1.00 0.00 C ATOM 142 C LYS A 69 5.244 6.106 -7.985 1.00 0.00 C ATOM 143 O LYS A 69 6.175 6.865 -8.250 1.00 0.00 O ATOM 144 CB LYS A 69 3.945 5.342 -9.918 1.00 0.00 C ATOM 145 CG LYS A 69 3.643 4.259 -10.958 1.00 0.00 C ATOM 146 CD LYS A 69 2.478 4.633 -11.883 1.00 0.00 C ATOM 147 CE LYS A 69 2.171 3.551 -12.921 1.00 0.00 C ATOM 148 NZ LYS A 69 1.025 3.960 -13.761 1.00 0.00 N ATOM 0 H LYS A 69 3.663 3.463 -8.224 1.00 0.00 H new ATOM 0 HA LYS A 69 5.875 4.660 -9.411 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.018 5.615 -9.414 1.00 0.00 H new ATOM 0 HB3 LYS A 69 4.303 6.234 -10.432 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.535 4.079 -11.559 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.410 3.325 -10.446 1.00 0.00 H new ATOM 0 HD2 LYS A 69 1.587 4.816 -11.282 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.713 5.566 -12.396 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.047 3.378 -13.547 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.946 2.609 -12.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.826 3.218 -14.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 0.188 4.103 -13.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 1.254 4.848 -14.252 1.00 0.00 H new ATOM 162 N ARG A 70 4.441 6.277 -6.907 1.00 0.00 N ATOM 163 CA ARG A 70 4.620 7.352 -5.972 1.00 0.00 C ATOM 164 C ARG A 70 5.739 7.020 -5.039 1.00 0.00 C ATOM 165 O ARG A 70 6.457 7.915 -4.596 1.00 0.00 O ATOM 166 CB ARG A 70 3.381 7.591 -5.091 1.00 0.00 C ATOM 167 CG ARG A 70 2.066 7.673 -5.878 1.00 0.00 C ATOM 168 CD ARG A 70 1.987 8.820 -6.888 1.00 0.00 C ATOM 169 NE ARG A 70 0.687 8.696 -7.604 1.00 0.00 N ATOM 170 CZ ARG A 70 0.419 9.459 -8.704 1.00 0.00 C ATOM 171 NH1 ARG A 70 1.324 10.381 -9.143 1.00 0.00 N ATOM 172 NH2 ARG A 70 -0.761 9.294 -9.370 1.00 0.00 N ATOM 0 H ARG A 70 3.659 5.660 -6.685 1.00 0.00 H new ATOM 0 HA ARG A 70 4.818 8.243 -6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.306 6.786 -4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.517 8.517 -4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.918 6.732 -6.407 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.243 7.774 -5.171 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.056 9.783 -6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.818 8.770 -7.591 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.012 8.033 -7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.208 10.504 -8.649 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.117 10.947 -9.966 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -1.438 8.603 -9.045 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -0.966 9.861 -10.192 1.00 0.00 H new ATOM 186 N LYS A 71 5.877 5.709 -4.734 1.00 0.00 N ATOM 187 CA LYS A 71 6.850 5.138 -3.846 1.00 0.00 C ATOM 188 C LYS A 71 6.457 5.481 -2.447 1.00 0.00 C ATOM 189 O LYS A 71 7.220 6.068 -1.679 1.00 0.00 O ATOM 190 CB LYS A 71 8.326 5.498 -4.153 1.00 0.00 C ATOM 191 CG LYS A 71 9.368 4.528 -3.558 1.00 0.00 C ATOM 192 CD LYS A 71 9.409 3.118 -4.179 1.00 0.00 C ATOM 193 CE LYS A 71 10.317 2.990 -5.413 1.00 0.00 C ATOM 194 NZ LYS A 71 9.759 3.685 -6.592 1.00 0.00 N ATOM 0 H LYS A 71 5.264 5.001 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 71 6.836 4.059 -3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.459 5.533 -5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.527 6.500 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 71 10.355 4.978 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.174 4.428 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 71 9.746 2.411 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 71 8.396 2.828 -4.458 1.00 0.00 H new ATOM 0 HE2 LYS A 71 11.300 3.401 -5.183 1.00 0.00 H new ATOM 0 HE3 LYS A 71 10.460 1.935 -5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 10.184 3.296 -7.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 8.729 3.547 -6.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 9.971 4.701 -6.528 1.00 0.00 H new ATOM 208 N VAL A 72 5.219 5.081 -2.098 1.00 0.00 N ATOM 209 CA VAL A 72 4.717 5.127 -0.768 1.00 0.00 C ATOM 210 C VAL A 72 4.802 3.711 -0.305 1.00 0.00 C ATOM 211 O VAL A 72 4.992 2.805 -1.119 1.00 0.00 O ATOM 212 CB VAL A 72 3.292 5.630 -0.691 1.00 0.00 C ATOM 213 CG1 VAL A 72 3.313 7.160 -0.873 1.00 0.00 C ATOM 214 CG2 VAL A 72 2.377 4.939 -1.722 1.00 0.00 C ATOM 0 H VAL A 72 4.547 4.713 -2.771 1.00 0.00 H new ATOM 0 HA VAL A 72 5.287 5.823 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 72 2.871 5.383 0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.295 7.547 -0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 72 3.913 7.612 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.745 7.405 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.364 5.331 -1.630 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.751 5.132 -2.727 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.368 3.865 -1.538 1.00 0.00 H new ATOM 224 N LYS A 73 4.672 3.498 1.020 1.00 0.00 N ATOM 225 CA LYS A 73 4.809 2.190 1.591 1.00 0.00 C ATOM 226 C LYS A 73 3.521 1.447 1.423 1.00 0.00 C ATOM 227 O LYS A 73 2.543 1.696 2.129 1.00 0.00 O ATOM 228 CB LYS A 73 5.196 2.243 3.087 1.00 0.00 C ATOM 229 CG LYS A 73 5.428 0.880 3.767 1.00 0.00 C ATOM 230 CD LYS A 73 6.519 0.022 3.114 1.00 0.00 C ATOM 231 CE LYS A 73 6.771 -1.276 3.880 1.00 0.00 C ATOM 232 NZ LYS A 73 7.742 -2.112 3.146 1.00 0.00 N ATOM 0 H LYS A 73 4.471 4.234 1.697 1.00 0.00 H new ATOM 0 HA LYS A 73 5.616 1.676 1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 73 6.104 2.837 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 73 4.409 2.769 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 73 5.692 1.049 4.811 1.00 0.00 H new ATOM 0 HG3 LYS A 73 4.492 0.321 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 73 6.229 -0.213 2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 73 7.445 0.595 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 73 7.151 -1.052 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 73 5.835 -1.819 4.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 7.909 -2.993 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 7.364 -2.338 2.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 8.638 -1.595 3.044 1.00 0.00 H new ATOM 246 N CYS A 74 3.526 0.491 0.470 1.00 0.00 N ATOM 247 CA CYS A 74 2.446 -0.412 0.250 1.00 0.00 C ATOM 248 C CYS A 74 3.025 -1.764 0.508 1.00 0.00 C ATOM 249 O CYS A 74 4.226 -1.876 0.750 1.00 0.00 O ATOM 250 CB CYS A 74 1.964 -0.303 -1.194 1.00 0.00 C ATOM 251 SG CYS A 74 0.403 -1.151 -1.486 1.00 0.00 S ATOM 0 H CYS A 74 4.311 0.347 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 74 1.588 -0.205 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.853 0.749 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 74 2.724 -0.717 -1.856 1.00 0.00 H new ATOM 0 HG CYS A 74 -0.168 -0.657 -2.545 1.00 0.00 H new ATOM 256 N ASP A 75 2.189 -2.827 0.489 1.00 0.00 N ATOM 257 CA ASP A 75 2.634 -4.111 0.929 1.00 0.00 C ATOM 258 C ASP A 75 1.871 -5.126 0.160 1.00 0.00 C ATOM 259 O ASP A 75 2.370 -5.661 -0.830 1.00 0.00 O ATOM 260 CB ASP A 75 2.373 -4.389 2.428 1.00 0.00 C ATOM 261 CG ASP A 75 3.443 -3.715 3.280 1.00 0.00 C ATOM 262 OD1 ASP A 75 4.632 -4.112 3.155 1.00 0.00 O ATOM 263 OD2 ASP A 75 3.083 -2.800 4.066 1.00 0.00 O ATOM 0 H ASP A 75 1.220 -2.794 0.173 1.00 0.00 H new ATOM 0 HA ASP A 75 3.712 -4.149 0.774 1.00 0.00 H new ATOM 0 HB2 ASP A 75 1.387 -4.018 2.708 1.00 0.00 H new ATOM 0 HB3 ASP A 75 2.374 -5.463 2.612 1.00 0.00 H new ATOM 268 N LYS A 76 0.645 -5.431 0.633 1.00 0.00 N ATOM 269 CA LYS A 76 -0.088 -6.595 0.243 1.00 0.00 C ATOM 270 C LYS A 76 -1.260 -6.784 1.162 1.00 0.00 C ATOM 271 O LYS A 76 -2.163 -7.537 0.798 1.00 0.00 O ATOM 272 CB LYS A 76 0.666 -7.956 0.285 1.00 0.00 C ATOM 273 CG LYS A 76 0.158 -9.000 -0.728 1.00 0.00 C ATOM 274 CD LYS A 76 0.454 -8.625 -2.185 1.00 0.00 C ATOM 275 CE LYS A 76 -0.134 -9.617 -3.193 1.00 0.00 C ATOM 276 NZ LYS A 76 0.440 -10.966 -2.999 1.00 0.00 N ATOM 0 H LYS A 76 0.151 -4.847 1.308 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.335 -6.383 -0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.725 -7.776 0.101 1.00 0.00 H new ATOM 0 HB3 LYS A 76 0.583 -8.372 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 76 0.617 -9.964 -0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.918 -9.124 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.054 -7.631 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.533 -8.569 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -1.217 -9.658 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.068 -9.274 -4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.133 -11.589 -3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.478 -10.904 -2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.113 -11.355 -2.092 1.00 0.00 H new ATOM 290 N LEU A 77 -1.243 -6.132 2.363 1.00 0.00 N ATOM 291 CA LEU A 77 -2.164 -6.308 3.464 1.00 0.00 C ATOM 292 C LEU A 77 -3.604 -6.333 3.044 1.00 0.00 C ATOM 293 O LEU A 77 -4.037 -5.536 2.215 1.00 0.00 O ATOM 294 CB LEU A 77 -1.936 -5.257 4.579 1.00 0.00 C ATOM 295 CG LEU A 77 -2.185 -3.784 4.223 1.00 0.00 C ATOM 296 CD1 LEU A 77 -3.508 -3.322 4.866 1.00 0.00 C ATOM 297 CD2 LEU A 77 -0.974 -2.933 4.643 1.00 0.00 C ATOM 0 H LEU A 77 -0.531 -5.432 2.573 1.00 0.00 H new ATOM 0 HA LEU A 77 -1.942 -7.295 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -2.580 -5.514 5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -0.907 -5.351 4.925 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.292 -3.660 3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.689 -2.277 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -4.329 -3.932 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -3.443 -3.430 5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.157 -1.889 4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.822 -3.022 5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -0.084 -3.284 4.120 1.00 0.00 H new ATOM 309 N ARG A 78 -4.353 -7.313 3.593 1.00 0.00 N ATOM 310 CA ARG A 78 -5.640 -7.671 3.067 1.00 0.00 C ATOM 311 C ARG A 78 -6.698 -6.710 3.546 1.00 0.00 C ATOM 312 O ARG A 78 -6.536 -6.155 4.633 1.00 0.00 O ATOM 313 CB ARG A 78 -6.085 -9.087 3.490 1.00 0.00 C ATOM 314 CG ARG A 78 -5.133 -10.207 3.038 1.00 0.00 C ATOM 315 CD ARG A 78 -4.920 -10.266 1.519 1.00 0.00 C ATOM 316 NE ARG A 78 -4.173 -11.515 1.175 1.00 0.00 N ATOM 317 CZ ARG A 78 -2.810 -11.598 1.241 1.00 0.00 C ATOM 318 NH1 ARG A 78 -2.062 -10.547 1.684 1.00 0.00 N ATOM 319 NH2 ARG A 78 -2.188 -12.753 0.857 1.00 0.00 N ATOM 0 H ARG A 78 -4.065 -7.859 4.405 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.534 -7.636 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -6.176 -9.118 4.576 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -7.077 -9.281 3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -4.168 -10.069 3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -5.527 -11.165 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -5.881 -10.249 1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -4.363 -9.391 1.184 1.00 0.00 H new ATOM 0 HE ARG A 78 -4.701 -12.336 0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -2.519 -9.682 1.973 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -1.046 -10.626 1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -2.740 -13.544 0.525 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -1.172 -12.824 0.903 1.00 0.00 H new ATOM 333 N PRO A 79 -7.803 -6.489 2.848 1.00 0.00 N ATOM 334 CA PRO A 79 -8.062 -6.863 1.480 1.00 0.00 C ATOM 335 C PRO A 79 -7.258 -5.926 0.619 1.00 0.00 C ATOM 336 O PRO A 79 -6.359 -6.397 -0.077 1.00 0.00 O ATOM 337 CB PRO A 79 -9.574 -6.672 1.304 1.00 0.00 C ATOM 338 CG PRO A 79 -10.008 -5.701 2.412 1.00 0.00 C ATOM 339 CD PRO A 79 -8.954 -5.902 3.504 1.00 0.00 C ATOM 0 HA PRO A 79 -7.786 -7.884 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.804 -6.268 0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -10.100 -7.623 1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -10.025 -4.671 2.057 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -11.010 -5.930 2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -8.693 -4.953 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.329 -6.555 4.292 1.00 0.00 H new ATOM 347 N HIS A 80 -7.566 -4.614 0.650 1.00 0.00 N ATOM 348 CA HIS A 80 -6.847 -3.621 -0.072 1.00 0.00 C ATOM 349 C HIS A 80 -5.863 -3.071 0.898 1.00 0.00 C ATOM 350 O HIS A 80 -5.954 -3.340 2.096 1.00 0.00 O ATOM 351 CB HIS A 80 -7.767 -2.487 -0.525 1.00 0.00 C ATOM 352 CG HIS A 80 -9.184 -2.903 -0.755 1.00 0.00 C ATOM 353 ND1 HIS A 80 -9.624 -3.903 -1.598 1.00 0.00 N ATOM 354 CD2 HIS A 80 -10.301 -2.328 -0.247 1.00 0.00 C ATOM 355 CE1 HIS A 80 -10.980 -3.886 -1.543 1.00 0.00 C ATOM 356 NE2 HIS A 80 -11.437 -2.945 -0.738 1.00 0.00 N ATOM 0 H HIS A 80 -8.341 -4.238 1.197 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.387 -4.048 -0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -7.749 -1.698 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -7.372 -2.059 -1.446 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -10.304 -1.500 0.447 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -11.613 -4.565 -2.095 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -12.410 -2.723 -0.526 1.00 0.00 H new ATOM 364 N CYS A 81 -4.891 -2.286 0.391 1.00 0.00 N ATOM 365 CA CYS A 81 -3.773 -1.870 1.192 1.00 0.00 C ATOM 366 C CYS A 81 -4.154 -0.719 2.057 1.00 0.00 C ATOM 367 O CYS A 81 -5.240 -0.163 1.920 1.00 0.00 O ATOM 368 CB CYS A 81 -2.536 -1.429 0.386 1.00 0.00 C ATOM 369 SG CYS A 81 -2.743 0.240 -0.298 1.00 0.00 S ATOM 0 H CYS A 81 -4.877 -1.940 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.507 -2.756 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -1.655 -1.453 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -2.359 -2.136 -0.425 1.00 0.00 H new ATOM 0 HG CYS A 81 -1.792 0.480 -1.151 1.00 0.00 H new ATOM 374 N GLN A 82 -3.233 -0.342 2.970 1.00 0.00 N ATOM 375 CA GLN A 82 -3.412 0.739 3.911 1.00 0.00 C ATOM 376 C GLN A 82 -3.748 2.084 3.320 1.00 0.00 C ATOM 377 O GLN A 82 -4.465 2.861 3.946 1.00 0.00 O ATOM 378 CB GLN A 82 -2.186 0.932 4.794 1.00 0.00 C ATOM 379 CG GLN A 82 -2.171 0.019 6.024 1.00 0.00 C ATOM 380 CD GLN A 82 -3.166 0.511 7.074 1.00 0.00 C ATOM 381 OE1 GLN A 82 -3.090 1.642 7.564 1.00 0.00 O ATOM 382 NE2 GLN A 82 -4.125 -0.403 7.423 1.00 0.00 N ATOM 0 H GLN A 82 -2.328 -0.805 3.060 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.279 0.406 4.481 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -1.289 0.747 4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -2.143 1.971 5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -2.420 -1.000 5.729 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -1.168 -0.008 6.451 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -4.137 -1.323 6.983 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -4.827 -0.163 8.123 1.00 0.00 H new ATOM 391 N GLN A 83 -3.230 2.389 2.114 1.00 0.00 N ATOM 392 CA GLN A 83 -3.485 3.617 1.425 1.00 0.00 C ATOM 393 C GLN A 83 -4.858 3.603 0.801 1.00 0.00 C ATOM 394 O GLN A 83 -5.678 4.486 1.068 1.00 0.00 O ATOM 395 CB GLN A 83 -2.451 3.866 0.308 1.00 0.00 C ATOM 396 CG GLN A 83 -0.984 3.689 0.739 1.00 0.00 C ATOM 397 CD GLN A 83 -0.646 4.674 1.858 1.00 0.00 C ATOM 398 OE1 GLN A 83 -0.456 4.283 3.015 1.00 0.00 O ATOM 399 NE2 GLN A 83 -0.560 5.985 1.480 1.00 0.00 N ATOM 0 H GLN A 83 -2.613 1.759 1.602 1.00 0.00 H new ATOM 0 HA GLN A 83 -3.415 4.414 2.166 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.658 3.185 -0.518 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.584 4.879 -0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.817 2.667 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.324 3.853 -0.113 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -0.728 6.248 0.509 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.328 6.700 2.169 1.00 0.00 H new ATOM 408 N CYS A 84 -5.141 2.604 -0.071 1.00 0.00 N ATOM 409 CA CYS A 84 -6.328 2.599 -0.840 1.00 0.00 C ATOM 410 C CYS A 84 -7.559 2.110 -0.170 1.00 0.00 C ATOM 411 O CYS A 84 -8.634 2.273 -0.742 1.00 0.00 O ATOM 412 CB CYS A 84 -6.219 1.765 -2.117 1.00 0.00 C ATOM 413 SG CYS A 84 -5.499 0.094 -1.963 1.00 0.00 S ATOM 0 H CYS A 84 -4.533 1.801 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.428 3.667 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -7.218 1.665 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -5.622 2.325 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 84 -4.421 0.151 -1.238 1.00 0.00 H new ATOM 418 N THR A 85 -7.486 1.533 1.046 1.00 0.00 N ATOM 419 CA THR A 85 -8.730 1.257 1.702 1.00 0.00 C ATOM 420 C THR A 85 -9.227 2.592 2.199 1.00 0.00 C ATOM 421 O THR A 85 -10.427 2.865 2.189 1.00 0.00 O ATOM 422 CB THR A 85 -8.646 0.337 2.906 1.00 0.00 C ATOM 423 OG1 THR A 85 -7.984 -0.865 2.562 1.00 0.00 O ATOM 424 CG2 THR A 85 -10.051 -0.031 3.421 1.00 0.00 C ATOM 0 H THR A 85 -6.635 1.274 1.545 1.00 0.00 H new ATOM 0 HA THR A 85 -9.372 0.748 0.983 1.00 0.00 H new ATOM 0 HB THR A 85 -8.095 0.869 3.681 1.00 0.00 H new ATOM 0 HG1 THR A 85 -7.050 -0.671 2.336 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.961 -0.691 4.284 1.00 0.00 H new ATOM 0 HG22 THR A 85 -10.581 0.876 3.712 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.606 -0.539 2.632 1.00 0.00 H new ATOM 432 N LYS A 86 -8.276 3.445 2.648 1.00 0.00 N ATOM 433 CA LYS A 86 -8.546 4.707 3.251 1.00 0.00 C ATOM 434 C LYS A 86 -9.017 5.780 2.315 1.00 0.00 C ATOM 435 O LYS A 86 -9.919 6.515 2.717 1.00 0.00 O ATOM 436 CB LYS A 86 -7.378 5.236 4.065 1.00 0.00 C ATOM 437 CG LYS A 86 -7.112 4.409 5.328 1.00 0.00 C ATOM 438 CD LYS A 86 -5.952 4.963 6.165 1.00 0.00 C ATOM 439 CE LYS A 86 -5.622 4.098 7.384 1.00 0.00 C ATOM 440 NZ LYS A 86 -6.766 4.059 8.323 1.00 0.00 N ATOM 0 H LYS A 86 -7.279 3.238 2.584 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.381 4.477 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -6.482 5.242 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -7.577 6.270 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -8.015 4.384 5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.891 3.380 5.044 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -5.066 5.046 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -6.202 5.970 6.499 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -5.375 3.086 7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -4.743 4.495 7.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -6.483 3.568 9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -7.060 5.030 8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -7.560 3.552 7.882 1.00 0.00 H new ATOM 454 N THR A 87 -8.459 5.931 1.073 1.00 0.00 N ATOM 455 CA THR A 87 -8.963 6.978 0.227 1.00 0.00 C ATOM 456 C THR A 87 -10.011 6.345 -0.639 1.00 0.00 C ATOM 457 O THR A 87 -10.880 7.034 -1.172 1.00 0.00 O ATOM 458 CB THR A 87 -7.900 7.748 -0.532 1.00 0.00 C ATOM 459 OG1 THR A 87 -8.492 8.667 -1.439 1.00 0.00 O ATOM 460 CG2 THR A 87 -6.954 6.808 -1.290 1.00 0.00 C ATOM 0 H THR A 87 -7.707 5.362 0.684 1.00 0.00 H new ATOM 0 HA THR A 87 -9.399 7.773 0.832 1.00 0.00 H new ATOM 0 HB THR A 87 -7.316 8.300 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 87 -9.445 8.462 -1.537 1.00 0.00 H new ATOM 0 HG21 THR A 87 -6.206 7.396 -1.822 1.00 0.00 H new ATOM 0 HG22 THR A 87 -6.458 6.143 -0.583 1.00 0.00 H new ATOM 0 HG23 THR A 87 -7.525 6.216 -2.005 1.00 0.00 H new ATOM 468 N GLY A 88 -9.975 4.996 -0.755 1.00 0.00 N ATOM 469 CA GLY A 88 -11.033 4.272 -1.384 1.00 0.00 C ATOM 470 C GLY A 88 -10.653 4.117 -2.808 1.00 0.00 C ATOM 471 O GLY A 88 -11.510 4.214 -3.684 1.00 0.00 O ATOM 0 H GLY A 88 -9.211 4.414 -0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -11.171 3.299 -0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -11.978 4.808 -1.291 1.00 0.00 H new ATOM 475 N VAL A 89 -9.339 3.873 -3.052 1.00 0.00 N ATOM 476 CA VAL A 89 -8.820 3.716 -4.380 1.00 0.00 C ATOM 477 C VAL A 89 -8.433 2.361 -4.619 1.00 0.00 C ATOM 478 O VAL A 89 -7.415 2.137 -5.250 1.00 0.00 O ATOM 479 CB VAL A 89 -7.669 4.571 -4.837 1.00 0.00 C ATOM 480 CG1 VAL A 89 -8.328 5.903 -4.827 1.00 0.00 C ATOM 481 CG2 VAL A 89 -6.458 4.607 -3.927 1.00 0.00 C ATOM 0 H VAL A 89 -8.636 3.785 -2.318 1.00 0.00 H new ATOM 0 HA VAL A 89 -9.677 4.060 -4.959 1.00 0.00 H new ATOM 0 HB VAL A 89 -7.248 4.209 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -7.614 6.664 -5.142 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -9.176 5.895 -5.512 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -8.678 6.128 -3.820 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -5.696 5.255 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -6.749 4.993 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -6.057 3.600 -3.815 1.00 0.00 H new ATOM 491 N ALA A 90 -9.213 1.392 -4.127 1.00 0.00 N ATOM 492 CA ALA A 90 -8.741 0.063 -4.245 1.00 0.00 C ATOM 493 C ALA A 90 -8.962 -0.365 -5.672 1.00 0.00 C ATOM 494 O ALA A 90 -8.230 -1.194 -6.209 1.00 0.00 O ATOM 495 CB ALA A 90 -9.424 -0.908 -3.323 1.00 0.00 C ATOM 0 H ALA A 90 -10.118 1.517 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 90 -7.688 0.053 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -9.009 -1.905 -3.472 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -9.267 -0.600 -2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -10.492 -0.924 -3.538 1.00 0.00 H new ATOM 501 N HIS A 91 -9.961 0.295 -6.315 1.00 0.00 N ATOM 502 CA HIS A 91 -10.292 0.210 -7.701 1.00 0.00 C ATOM 503 C HIS A 91 -9.143 0.678 -8.505 1.00 0.00 C ATOM 504 O HIS A 91 -8.804 0.029 -9.495 1.00 0.00 O ATOM 505 CB HIS A 91 -11.513 1.057 -8.146 1.00 0.00 C ATOM 506 CG HIS A 91 -11.541 2.523 -7.807 1.00 0.00 C ATOM 507 ND1 HIS A 91 -11.185 3.027 -6.587 1.00 0.00 N ATOM 508 CD2 HIS A 91 -11.846 3.608 -8.572 1.00 0.00 C ATOM 509 CE1 HIS A 91 -11.228 4.380 -6.675 1.00 0.00 C ATOM 510 NE2 HIS A 91 -11.645 4.782 -7.859 1.00 0.00 N ATOM 0 H HIS A 91 -10.578 0.935 -5.815 1.00 0.00 H new ATOM 0 HA HIS A 91 -10.544 -0.838 -7.860 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -11.600 0.967 -9.229 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -12.405 0.602 -7.716 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -12.196 3.561 -9.593 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -10.954 5.048 -5.872 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -11.788 5.740 -8.179 1.00 0.00 H new ATOM 518 N LEU A 92 -8.502 1.808 -8.102 1.00 0.00 N ATOM 519 CA LEU A 92 -7.376 2.254 -8.868 1.00 0.00 C ATOM 520 C LEU A 92 -6.089 1.615 -8.505 1.00 0.00 C ATOM 521 O LEU A 92 -5.063 1.879 -9.129 1.00 0.00 O ATOM 522 CB LEU A 92 -7.151 3.762 -8.753 1.00 0.00 C ATOM 523 CG LEU A 92 -8.402 4.604 -9.038 1.00 0.00 C ATOM 524 CD1 LEU A 92 -8.066 6.103 -9.104 1.00 0.00 C ATOM 525 CD2 LEU A 92 -9.112 4.108 -10.308 1.00 0.00 C ATOM 0 H LEU A 92 -8.750 2.378 -7.293 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.649 1.964 -9.883 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -6.793 3.990 -7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -6.363 4.055 -9.446 1.00 0.00 H new ATOM 0 HG LEU A 92 -9.097 4.478 -8.208 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -8.974 6.671 -9.307 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.643 6.423 -8.152 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.342 6.279 -9.900 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.996 4.718 -10.492 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -8.434 4.186 -11.158 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.410 3.068 -10.176 1.00 0.00 H new ATOM 537 N CYS A 93 -6.131 0.786 -7.463 1.00 0.00 N ATOM 538 CA CYS A 93 -4.892 0.440 -6.791 1.00 0.00 C ATOM 539 C CYS A 93 -4.885 -1.002 -6.393 1.00 0.00 C ATOM 540 O CYS A 93 -5.309 -1.371 -5.300 1.00 0.00 O ATOM 541 CB CYS A 93 -4.643 1.353 -5.570 1.00 0.00 C ATOM 542 SG CYS A 93 -2.978 1.348 -4.880 1.00 0.00 S ATOM 0 H CYS A 93 -6.975 0.359 -7.082 1.00 0.00 H new ATOM 0 HA CYS A 93 -4.076 0.600 -7.495 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -4.890 2.376 -5.854 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -5.339 1.064 -4.782 1.00 0.00 H new ATOM 0 HG CYS A 93 -2.729 0.185 -4.356 1.00 0.00 H new ATOM 547 N HIS A 94 -4.382 -1.846 -7.318 1.00 0.00 N ATOM 548 CA HIS A 94 -4.346 -3.273 -7.167 1.00 0.00 C ATOM 549 C HIS A 94 -2.915 -3.681 -7.137 1.00 0.00 C ATOM 550 O HIS A 94 -2.067 -2.948 -7.633 1.00 0.00 O ATOM 551 CB HIS A 94 -4.957 -3.984 -8.384 1.00 0.00 C ATOM 552 CG HIS A 94 -6.452 -3.879 -8.413 1.00 0.00 C ATOM 553 ND1 HIS A 94 -7.145 -2.793 -8.902 1.00 0.00 N ATOM 554 CD2 HIS A 94 -7.395 -4.739 -7.942 1.00 0.00 C ATOM 555 CE1 HIS A 94 -8.462 -3.052 -8.708 1.00 0.00 C ATOM 556 NE2 HIS A 94 -8.663 -4.218 -8.125 1.00 0.00 N ATOM 0 H HIS A 94 -3.987 -1.524 -8.201 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.899 -3.537 -6.266 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -4.547 -3.553 -9.297 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -4.669 -5.035 -8.370 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -7.183 -5.696 -7.488 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -9.256 -2.380 -8.998 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -9.555 -4.641 -7.867 1.00 0.00 H new ATOM 564 N TYR A 95 -2.613 -4.879 -6.584 1.00 0.00 N ATOM 565 CA TYR A 95 -1.275 -5.415 -6.637 1.00 0.00 C ATOM 566 C TYR A 95 -1.115 -6.090 -7.959 1.00 0.00 C ATOM 567 O TYR A 95 -2.096 -6.377 -8.647 1.00 0.00 O ATOM 568 CB TYR A 95 -0.955 -6.481 -5.573 1.00 0.00 C ATOM 569 CG TYR A 95 -1.515 -6.046 -4.267 1.00 0.00 C ATOM 570 CD1 TYR A 95 -0.996 -4.974 -3.564 1.00 0.00 C ATOM 571 CD2 TYR A 95 -2.607 -6.726 -3.758 1.00 0.00 C ATOM 572 CE1 TYR A 95 -1.637 -4.527 -2.432 1.00 0.00 C ATOM 573 CE2 TYR A 95 -3.202 -6.320 -2.582 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.732 -5.199 -1.936 1.00 0.00 C ATOM 575 OH TYR A 95 -3.370 -4.761 -0.764 1.00 0.00 O ATOM 0 H TYR A 95 -3.289 -5.473 -6.104 1.00 0.00 H new ATOM 0 HA TYR A 95 -0.606 -4.572 -6.465 1.00 0.00 H new ATOM 0 HB2 TYR A 95 -1.380 -7.442 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 95 0.123 -6.621 -5.492 1.00 0.00 H new ATOM 0 HD1 TYR A 95 -0.092 -4.490 -3.902 1.00 0.00 H new ATOM 0 HD2 TYR A 95 -2.997 -7.583 -4.287 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -1.279 -3.642 -1.928 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -4.031 -6.877 -2.171 1.00 0.00 H new ATOM 0 HH TYR A 95 -4.124 -5.353 -0.561 1.00 0.00 H new ATOM 585 N MET A 96 0.148 -6.368 -8.333 1.00 0.00 N ATOM 586 CA MET A 96 0.460 -7.008 -9.571 1.00 0.00 C ATOM 587 C MET A 96 0.272 -8.486 -9.429 1.00 0.00 C ATOM 588 O MET A 96 1.108 -9.178 -8.850 1.00 0.00 O ATOM 589 CB MET A 96 1.879 -6.702 -10.017 1.00 0.00 C ATOM 590 CG MET A 96 2.099 -5.213 -10.328 1.00 0.00 C ATOM 591 SD MET A 96 3.805 -4.814 -10.799 1.00 0.00 S ATOM 592 CE MET A 96 3.480 -3.036 -10.978 1.00 0.00 C ATOM 0 H MET A 96 0.965 -6.144 -7.765 1.00 0.00 H new ATOM 0 HA MET A 96 -0.215 -6.622 -10.335 1.00 0.00 H new ATOM 0 HB2 MET A 96 2.575 -7.012 -9.237 1.00 0.00 H new ATOM 0 HB3 MET A 96 2.111 -7.292 -10.904 1.00 0.00 H new ATOM 0 HG2 MET A 96 1.429 -4.916 -11.135 1.00 0.00 H new ATOM 0 HG3 MET A 96 1.825 -4.623 -9.453 1.00 0.00 H new ATOM 0 HE1 MET A 96 4.397 -2.526 -11.274 1.00 0.00 H new ATOM 0 HE2 MET A 96 2.716 -2.881 -11.740 1.00 0.00 H new ATOM 0 HE3 MET A 96 3.131 -2.632 -10.027 1.00 0.00 H new