USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 442 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= -0.362 K(o=-0.13,f=-0.85) USER MOD Set 1.2: A 66 TYR OH : rot 150:sc= 0.234 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 1.32 (180deg=1.21) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= 1.22 (180deg=0.938) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.032 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc=-0.00215 USER MOD Single : A 26 ASN : amide:sc= -0.721! X(o=-0.72!,f=-1.2) USER MOD Single : A 29 SER OG : rot -106:sc= 1.33 USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.023 (180deg=-0.265) USER MOD Single : A 33 THR OG1 : rot -35:sc= 0.179 USER MOD Single : A 36 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-0.81) USER MOD Single : A 38 MET CE :methyl -179:sc= -1.12 (180deg=-1.13) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.0108 (180deg=-0.174) USER MOD Single : A 46 SER OG : rot 180:sc= -0.048 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.565 USER MOD Single : A 54 SER OG : rot -96:sc= 1.47 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= -0.201 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -18.783 1.414 6.110 1.00 1.63 N ATOM 2 CA GLY A 7 -18.545 2.837 6.042 1.00 1.22 C ATOM 3 C GLY A 7 -17.126 3.190 6.411 1.00 1.06 C ATOM 4 O GLY A 7 -16.886 4.158 7.134 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.757 3.192 5.033 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.233 3.352 6.712 1.00 1.22 H new ATOM 8 N ALA A 8 -16.180 2.402 5.921 1.00 0.78 N ATOM 9 CA ALA A 8 -14.774 2.642 6.206 1.00 0.71 C ATOM 10 C ALA A 8 -14.134 3.384 5.046 1.00 0.62 C ATOM 11 O ALA A 8 -14.748 3.523 3.990 1.00 0.61 O ATOM 12 CB ALA A 8 -14.057 1.323 6.456 1.00 0.79 C ATOM 0 H ALA A 8 -16.360 1.593 5.326 1.00 0.78 H new ATOM 0 HA ALA A 8 -14.690 3.255 7.104 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.005 1.515 6.668 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.512 0.817 7.307 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.139 0.691 5.572 1.00 0.79 H new ATOM 18 N LYS A 9 -12.917 3.861 5.234 1.00 0.61 N ATOM 19 CA LYS A 9 -12.195 4.503 4.155 1.00 0.57 C ATOM 20 C LYS A 9 -10.957 3.685 3.853 1.00 0.52 C ATOM 21 O LYS A 9 -10.350 3.106 4.754 1.00 0.59 O ATOM 22 CB LYS A 9 -11.850 5.971 4.488 1.00 0.68 C ATOM 23 CG LYS A 9 -10.833 6.171 5.606 1.00 1.33 C ATOM 24 CD LYS A 9 -9.399 6.119 5.093 1.00 1.76 C ATOM 25 CE LYS A 9 -9.106 7.226 4.087 1.00 1.79 C ATOM 26 NZ LYS A 9 -7.745 7.095 3.504 1.00 2.42 N ATOM 0 H LYS A 9 -12.412 3.816 6.119 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.827 4.541 3.268 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.470 6.450 3.586 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -12.770 6.489 4.761 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -11.010 7.132 6.089 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.974 5.402 6.365 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -8.711 6.204 5.934 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -9.216 5.150 4.628 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -9.848 7.198 3.289 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -9.200 8.196 4.576 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -7.470 7.994 3.059 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -7.066 6.859 4.256 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -7.745 6.340 2.789 1.00 2.42 H new ATOM 40 N CYS A 10 -10.619 3.612 2.587 1.00 0.45 N ATOM 41 CA CYS A 10 -9.506 2.807 2.139 1.00 0.43 C ATOM 42 C CYS A 10 -8.190 3.412 2.601 1.00 0.55 C ATOM 43 O CYS A 10 -7.962 4.609 2.453 1.00 0.63 O ATOM 44 CB CYS A 10 -9.552 2.720 0.620 1.00 0.39 C ATOM 45 SG CYS A 10 -8.369 1.566 -0.142 1.00 0.42 S ATOM 0 H CYS A 10 -11.106 4.107 1.840 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.578 1.807 2.567 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.559 2.428 0.322 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.374 3.715 0.212 1.00 0.39 H new ATOM 50 N GLY A 11 -7.348 2.580 3.190 1.00 0.61 N ATOM 51 CA GLY A 11 -6.005 3.005 3.548 1.00 0.74 C ATOM 52 C GLY A 11 -5.162 3.346 2.329 1.00 0.76 C ATOM 53 O GLY A 11 -4.079 3.920 2.456 1.00 0.91 O ATOM 0 H GLY A 11 -7.568 1.613 3.429 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.064 3.876 4.201 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.515 2.214 4.116 1.00 0.74 H new ATOM 57 N ALA A 12 -5.658 2.983 1.148 1.00 0.67 N ATOM 58 CA ALA A 12 -4.990 3.322 -0.102 1.00 0.75 C ATOM 59 C ALA A 12 -5.746 4.435 -0.823 1.00 0.75 C ATOM 60 O ALA A 12 -5.155 5.430 -1.249 1.00 0.94 O ATOM 61 CB ALA A 12 -4.879 2.097 -0.995 1.00 0.74 C ATOM 0 H ALA A 12 -6.522 2.453 1.033 1.00 0.67 H new ATOM 0 HA ALA A 12 -3.985 3.675 0.129 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.378 2.368 -1.924 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.303 1.325 -0.484 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -5.876 1.718 -1.218 1.00 0.74 H new ATOM 67 N CYS A 13 -7.056 4.257 -0.961 1.00 0.60 N ATOM 68 CA CYS A 13 -7.902 5.249 -1.610 1.00 0.62 C ATOM 69 C CYS A 13 -8.258 6.382 -0.654 1.00 0.65 C ATOM 70 O CYS A 13 -7.842 6.413 0.501 1.00 0.77 O ATOM 71 CB CYS A 13 -9.214 4.613 -2.090 1.00 0.64 C ATOM 72 SG CYS A 13 -9.041 3.306 -3.339 1.00 0.57 S ATOM 0 H CYS A 13 -7.555 3.431 -0.630 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.337 5.641 -2.456 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -9.734 4.199 -1.226 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -9.850 5.399 -2.498 1.00 0.64 H new ATOM 77 N GLU A 14 -9.013 7.321 -1.175 1.00 0.67 N ATOM 78 CA GLU A 14 -9.714 8.299 -0.367 1.00 0.72 C ATOM 79 C GLU A 14 -11.194 7.943 -0.391 1.00 0.67 C ATOM 80 O GLU A 14 -12.051 8.664 0.123 1.00 0.79 O ATOM 81 CB GLU A 14 -9.469 9.706 -0.909 1.00 0.86 C ATOM 82 CG GLU A 14 -10.238 10.008 -2.180 1.00 1.40 C ATOM 83 CD GLU A 14 -9.831 9.146 -3.365 1.00 2.08 C ATOM 84 OE1 GLU A 14 -8.636 8.810 -3.473 1.00 2.73 O ATOM 85 OE2 GLU A 14 -10.699 8.805 -4.196 1.00 2.67 O ATOM 0 H GLU A 14 -9.161 7.431 -2.178 1.00 0.67 H new ATOM 0 HA GLU A 14 -9.351 8.285 0.661 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -9.745 10.434 -0.146 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -8.403 9.833 -1.100 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -11.302 9.869 -1.991 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -10.094 11.057 -2.440 1.00 1.40 H new ATOM 92 N LYS A 15 -11.464 6.793 -1.000 1.00 0.58 N ATOM 93 CA LYS A 15 -12.816 6.299 -1.195 1.00 0.57 C ATOM 94 C LYS A 15 -13.224 5.413 -0.026 1.00 0.51 C ATOM 95 O LYS A 15 -12.467 5.244 0.935 1.00 0.56 O ATOM 96 CB LYS A 15 -12.896 5.500 -2.501 1.00 0.59 C ATOM 97 CG LYS A 15 -12.125 6.133 -3.649 1.00 0.72 C ATOM 98 CD LYS A 15 -12.277 5.348 -4.942 1.00 1.27 C ATOM 99 CE LYS A 15 -11.256 5.786 -5.982 1.00 1.74 C ATOM 100 NZ LYS A 15 -11.308 7.250 -6.241 1.00 2.39 N ATOM 0 H LYS A 15 -10.743 6.176 -1.374 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.496 7.149 -1.251 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.512 4.495 -2.327 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -13.942 5.396 -2.790 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -12.476 7.154 -3.802 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.069 6.195 -3.385 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -12.158 4.284 -4.739 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.283 5.487 -5.337 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -10.256 5.514 -5.644 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -11.435 5.248 -6.913 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.895 7.452 -7.174 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -12.297 7.571 -6.223 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.768 7.752 -5.507 1.00 2.39 H new ATOM 114 N THR A 16 -14.409 4.837 -0.123 1.00 0.51 N ATOM 115 CA THR A 16 -14.959 4.036 0.952 1.00 0.52 C ATOM 116 C THR A 16 -14.756 2.541 0.732 1.00 0.44 C ATOM 117 O THR A 16 -14.818 2.047 -0.394 1.00 0.43 O ATOM 118 CB THR A 16 -16.457 4.319 1.124 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.008 4.804 -0.111 1.00 1.00 O ATOM 120 CG2 THR A 16 -16.702 5.332 2.232 1.00 1.09 C ATOM 0 H THR A 16 -15.012 4.911 -0.943 1.00 0.51 H new ATOM 0 HA THR A 16 -14.418 4.320 1.855 1.00 0.52 H new ATOM 0 HB THR A 16 -16.949 3.386 1.401 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.965 4.981 0.005 1.00 1.00 H new ATOM 0 HG21 THR A 16 -17.773 5.512 2.330 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.312 4.944 3.173 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.198 6.267 1.988 1.00 1.09 H new ATOM 128 N VAL A 17 -14.520 1.834 1.826 1.00 0.44 N ATOM 129 CA VAL A 17 -14.373 0.387 1.810 1.00 0.41 C ATOM 130 C VAL A 17 -15.608 -0.272 2.417 1.00 0.45 C ATOM 131 O VAL A 17 -16.153 0.210 3.421 1.00 0.53 O ATOM 132 CB VAL A 17 -13.108 -0.055 2.583 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.062 -1.565 2.755 1.00 0.46 C ATOM 134 CG2 VAL A 17 -11.857 0.414 1.871 1.00 0.45 C ATOM 0 H VAL A 17 -14.425 2.249 2.753 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.267 0.070 0.772 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.153 0.403 3.571 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.161 -1.842 3.302 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.940 -1.895 3.311 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.053 -2.043 1.775 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -10.978 0.093 2.430 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -11.826 -0.015 0.869 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -11.865 1.502 1.800 1.00 0.45 H new ATOM 144 N TYR A 18 -16.041 -1.368 1.798 1.00 0.47 N ATOM 145 CA TYR A 18 -17.235 -2.081 2.228 1.00 0.56 C ATOM 146 C TYR A 18 -16.894 -3.540 2.498 1.00 0.58 C ATOM 147 O TYR A 18 -15.776 -3.969 2.225 1.00 0.60 O ATOM 148 CB TYR A 18 -18.324 -2.009 1.149 1.00 0.66 C ATOM 149 CG TYR A 18 -18.973 -0.651 0.994 1.00 0.76 C ATOM 150 CD1 TYR A 18 -18.282 0.424 0.447 1.00 1.23 C ATOM 151 CD2 TYR A 18 -20.288 -0.446 1.394 1.00 1.28 C ATOM 152 CE1 TYR A 18 -18.882 1.659 0.301 1.00 1.37 C ATOM 153 CE2 TYR A 18 -20.894 0.784 1.250 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.186 1.835 0.707 1.00 1.14 C ATOM 155 OH TYR A 18 -20.791 3.064 0.569 1.00 1.36 O ATOM 0 H TYR A 18 -15.576 -1.782 0.990 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.607 -1.613 3.140 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -17.889 -2.300 0.193 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.097 -2.741 1.383 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -17.258 0.291 0.131 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -20.845 -1.265 1.825 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -18.332 2.483 -0.129 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -21.919 0.924 1.561 1.00 1.41 H new ATOM 0 HH TYR A 18 -21.711 3.015 0.903 1.00 1.36 H new ATOM 165 N HIS A 19 -17.866 -4.311 2.982 1.00 0.68 N ATOM 166 CA HIS A 19 -17.657 -5.744 3.221 1.00 0.77 C ATOM 167 C HIS A 19 -17.416 -6.471 1.896 1.00 0.74 C ATOM 168 O HIS A 19 -17.013 -7.634 1.870 1.00 0.84 O ATOM 169 CB HIS A 19 -18.848 -6.369 3.975 1.00 0.96 C ATOM 170 CG HIS A 19 -20.075 -6.620 3.139 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.585 -7.881 2.916 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.901 -5.768 2.489 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.671 -7.792 2.171 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.884 -6.519 1.898 1.00 2.37 N ATOM 0 H HIS A 19 -18.800 -3.974 3.216 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.774 -5.856 3.850 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.526 -7.314 4.411 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -19.119 -5.712 4.802 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.804 -4.693 2.444 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.281 -8.620 1.841 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.654 -6.153 1.338 1.00 2.37 H new ATOM 183 N ALA A 20 -17.674 -5.760 0.802 1.00 0.68 N ATOM 184 CA ALA A 20 -17.448 -6.274 -0.539 1.00 0.76 C ATOM 185 C ALA A 20 -15.996 -6.695 -0.729 1.00 0.67 C ATOM 186 O ALA A 20 -15.720 -7.793 -1.209 1.00 0.86 O ATOM 187 CB ALA A 20 -17.822 -5.220 -1.570 1.00 0.86 C ATOM 0 H ALA A 20 -18.046 -4.811 0.824 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.078 -7.153 -0.676 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.650 -5.614 -2.572 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -18.875 -4.960 -1.459 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.210 -4.331 -1.419 1.00 0.86 H new ATOM 193 N GLU A 21 -15.068 -5.830 -0.334 1.00 0.49 N ATOM 194 CA GLU A 21 -13.656 -6.116 -0.531 1.00 0.51 C ATOM 195 C GLU A 21 -12.800 -5.530 0.590 1.00 0.42 C ATOM 196 O GLU A 21 -11.752 -4.939 0.337 1.00 0.49 O ATOM 197 CB GLU A 21 -13.183 -5.593 -1.896 1.00 0.70 C ATOM 198 CG GLU A 21 -13.233 -4.082 -2.080 1.00 0.80 C ATOM 199 CD GLU A 21 -12.719 -3.669 -3.442 1.00 1.82 C ATOM 200 OE1 GLU A 21 -11.548 -3.968 -3.760 1.00 2.86 O ATOM 201 OE2 GLU A 21 -13.483 -3.026 -4.195 1.00 1.92 O ATOM 0 H GLU A 21 -15.266 -4.937 0.118 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.535 -7.199 -0.509 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.157 -5.926 -2.056 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -13.793 -6.055 -2.672 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.258 -3.734 -1.957 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.637 -3.601 -1.304 1.00 0.80 H new ATOM 208 N GLU A 22 -13.233 -5.711 1.829 1.00 0.38 N ATOM 209 CA GLU A 22 -12.485 -5.181 2.959 1.00 0.35 C ATOM 210 C GLU A 22 -11.491 -6.194 3.499 1.00 0.37 C ATOM 211 O GLU A 22 -11.864 -7.286 3.934 1.00 0.49 O ATOM 212 CB GLU A 22 -13.412 -4.740 4.092 1.00 0.43 C ATOM 213 CG GLU A 22 -12.650 -4.217 5.303 1.00 0.47 C ATOM 214 CD GLU A 22 -13.555 -3.805 6.443 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.294 -4.667 6.959 1.00 1.12 O ATOM 216 OE2 GLU A 22 -13.511 -2.622 6.846 1.00 1.28 O ATOM 0 H GLU A 22 -14.086 -6.213 2.076 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.941 -4.313 2.585 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.083 -3.963 3.726 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.035 -5.582 4.395 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.963 -4.988 5.653 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.044 -3.363 5.002 1.00 0.47 H new ATOM 223 N ILE A 23 -10.227 -5.827 3.450 1.00 0.33 N ATOM 224 CA ILE A 23 -9.192 -6.554 4.152 1.00 0.35 C ATOM 225 C ILE A 23 -8.635 -5.673 5.257 1.00 0.37 C ATOM 226 O ILE A 23 -8.124 -4.582 4.992 1.00 0.41 O ATOM 227 CB ILE A 23 -8.036 -6.991 3.217 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.489 -8.108 2.280 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.841 -7.460 4.037 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.617 -8.265 1.053 1.00 0.83 C ATOM 0 H ILE A 23 -9.890 -5.020 2.925 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.641 -7.459 4.560 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.742 -6.130 2.617 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.500 -9.049 2.830 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.514 -7.912 1.964 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.037 -7.764 3.367 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.495 -6.646 4.674 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.135 -8.306 4.658 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -8.001 -9.077 0.435 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.625 -7.338 0.480 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.596 -8.493 1.359 1.00 0.83 H new ATOM 242 N GLN A 24 -8.752 -6.131 6.489 1.00 0.42 N ATOM 243 CA GLN A 24 -8.197 -5.407 7.615 1.00 0.47 C ATOM 244 C GLN A 24 -6.808 -5.937 7.931 1.00 0.46 C ATOM 245 O GLN A 24 -6.653 -7.016 8.503 1.00 0.54 O ATOM 246 CB GLN A 24 -9.112 -5.516 8.835 1.00 0.60 C ATOM 247 CG GLN A 24 -10.422 -4.756 8.680 1.00 0.82 C ATOM 248 CD GLN A 24 -11.346 -4.931 9.868 1.00 1.11 C ATOM 249 OE1 GLN A 24 -12.181 -5.834 9.890 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.201 -4.077 10.866 1.00 1.59 N ATOM 0 H GLN A 24 -9.226 -7.000 6.735 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.119 -4.352 7.352 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -9.331 -6.567 9.023 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.584 -5.139 9.711 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.208 -3.696 8.545 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.930 -5.096 7.777 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -10.497 -3.342 10.810 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -11.794 -4.153 11.693 1.00 1.59 H new ATOM 259 N CYS A 25 -5.803 -5.182 7.526 1.00 0.44 N ATOM 260 CA CYS A 25 -4.424 -5.560 7.760 1.00 0.48 C ATOM 261 C CYS A 25 -3.796 -4.588 8.735 1.00 0.50 C ATOM 262 O CYS A 25 -3.924 -3.369 8.567 1.00 0.57 O ATOM 263 CB CYS A 25 -3.642 -5.573 6.447 1.00 0.57 C ATOM 264 SG CYS A 25 -1.953 -6.203 6.595 1.00 0.92 S ATOM 0 H CYS A 25 -5.919 -4.298 7.030 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.396 -6.564 8.182 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.182 -6.181 5.722 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.606 -4.559 6.049 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.376 -6.176 5.430 1.00 0.92 H new ATOM 270 N ASN A 26 -3.148 -5.136 9.764 1.00 0.57 N ATOM 271 CA ASN A 26 -2.526 -4.342 10.828 1.00 0.68 C ATOM 272 C ASN A 26 -3.590 -3.665 11.696 1.00 0.76 C ATOM 273 O ASN A 26 -3.705 -3.941 12.888 1.00 1.38 O ATOM 274 CB ASN A 26 -1.572 -3.295 10.238 1.00 0.83 C ATOM 275 CG ASN A 26 -0.912 -2.426 11.287 1.00 1.26 C ATOM 276 OD1 ASN A 26 -0.632 -2.867 12.402 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.661 -1.177 10.936 1.00 1.27 N ATOM 0 H ASN A 26 -3.039 -6.143 9.885 1.00 0.57 H new ATOM 0 HA ASN A 26 -1.949 -5.018 11.458 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.800 -3.802 9.659 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.124 -2.660 9.545 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.220 -0.540 11.599 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.909 -0.850 10.002 1.00 1.27 H new ATOM 284 N GLY A 27 -4.368 -2.783 11.083 1.00 0.68 N ATOM 285 CA GLY A 27 -5.445 -2.117 11.779 1.00 0.78 C ATOM 286 C GLY A 27 -6.147 -1.104 10.901 1.00 0.67 C ATOM 287 O GLY A 27 -6.713 -0.132 11.399 1.00 0.97 O ATOM 0 H GLY A 27 -4.268 -2.516 10.104 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.166 -2.858 12.125 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.051 -1.618 12.664 1.00 0.78 H new ATOM 291 N ARG A 28 -6.098 -1.316 9.588 1.00 0.62 N ATOM 292 CA ARG A 28 -6.730 -0.406 8.637 1.00 0.57 C ATOM 293 C ARG A 28 -7.521 -1.202 7.607 1.00 0.47 C ATOM 294 O ARG A 28 -7.168 -2.341 7.289 1.00 0.47 O ATOM 295 CB ARG A 28 -5.693 0.469 7.907 1.00 0.70 C ATOM 296 CG ARG A 28 -5.028 1.544 8.763 1.00 1.31 C ATOM 297 CD ARG A 28 -3.958 0.964 9.671 1.00 1.76 C ATOM 298 NE ARG A 28 -3.298 1.988 10.478 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.363 2.045 11.809 1.00 3.10 C ATOM 300 NH1 ARG A 28 -4.125 1.191 12.478 1.00 3.50 N ATOM 301 NH2 ARG A 28 -2.690 2.975 12.467 1.00 3.92 N ATOM 0 H ARG A 28 -5.626 -2.112 9.158 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.394 0.248 9.202 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.917 -0.179 7.500 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -6.181 0.952 7.061 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -4.584 2.300 8.116 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -5.784 2.046 9.367 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -4.408 0.220 10.329 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -3.214 0.446 9.066 1.00 1.76 H new ATOM 0 HE ARG A 28 -2.755 2.703 9.994 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -4.665 0.487 11.975 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -4.172 1.238 13.496 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -2.120 3.650 11.956 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -2.741 3.017 13.485 1.00 3.92 H new ATOM 315 N SER A 29 -8.589 -0.600 7.098 1.00 0.47 N ATOM 316 CA SER A 29 -9.399 -1.223 6.064 1.00 0.42 C ATOM 317 C SER A 29 -8.842 -0.908 4.678 1.00 0.38 C ATOM 318 O SER A 29 -8.691 0.257 4.306 1.00 0.47 O ATOM 319 CB SER A 29 -10.847 -0.740 6.158 1.00 0.49 C ATOM 320 OG SER A 29 -11.419 -1.063 7.414 1.00 0.72 O ATOM 0 H SER A 29 -8.913 0.323 7.387 1.00 0.47 H new ATOM 0 HA SER A 29 -9.371 -2.302 6.217 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.883 0.339 6.007 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.436 -1.193 5.361 1.00 0.49 H new ATOM 0 HG SER A 29 -12.051 -1.804 7.305 1.00 0.72 H new ATOM 326 N PHE A 30 -8.521 -1.950 3.931 1.00 0.33 N ATOM 327 CA PHE A 30 -8.028 -1.797 2.569 1.00 0.34 C ATOM 328 C PHE A 30 -8.923 -2.562 1.608 1.00 0.33 C ATOM 329 O PHE A 30 -9.475 -3.601 1.967 1.00 0.39 O ATOM 330 CB PHE A 30 -6.597 -2.333 2.452 1.00 0.39 C ATOM 331 CG PHE A 30 -5.637 -1.759 3.454 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.177 -0.460 3.332 1.00 1.02 C ATOM 333 CD2 PHE A 30 -5.195 -2.527 4.518 1.00 1.16 C ATOM 334 CE1 PHE A 30 -4.295 0.065 4.256 1.00 1.04 C ATOM 335 CE2 PHE A 30 -4.311 -2.008 5.442 1.00 1.20 C ATOM 336 CZ PHE A 30 -3.861 -0.710 5.311 1.00 0.54 C ATOM 0 H PHE A 30 -8.593 -2.918 4.245 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.035 -0.736 2.318 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.617 -3.417 2.566 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.225 -2.125 1.449 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.511 0.150 2.506 1.00 1.02 H new ATOM 0 HD2 PHE A 30 -5.546 -3.543 4.626 1.00 1.16 H new ATOM 0 HE1 PHE A 30 -3.945 1.082 4.152 1.00 1.04 H new ATOM 0 HE2 PHE A 30 -3.972 -2.617 6.267 1.00 1.20 H new ATOM 0 HZ PHE A 30 -3.170 -0.302 6.034 1.00 0.54 H new ATOM 346 N HIS A 31 -9.088 -2.037 0.400 1.00 0.30 N ATOM 347 CA HIS A 31 -9.762 -2.787 -0.653 1.00 0.30 C ATOM 348 C HIS A 31 -8.926 -4.005 -1.016 1.00 0.32 C ATOM 349 O HIS A 31 -7.714 -4.000 -0.829 1.00 0.36 O ATOM 350 CB HIS A 31 -9.977 -1.931 -1.907 1.00 0.34 C ATOM 351 CG HIS A 31 -11.037 -0.884 -1.768 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.874 0.379 -2.282 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.244 -0.960 -1.154 1.00 0.52 C ATOM 354 CE1 HIS A 31 -11.979 1.043 -1.963 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.837 0.268 -1.281 1.00 0.53 N ATOM 0 H HIS A 31 -8.769 -1.107 0.127 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.739 -3.092 -0.278 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.036 -1.446 -2.166 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.237 -2.586 -2.739 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.659 -1.825 -0.659 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.164 2.076 -2.220 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.753 0.541 -0.926 1.00 0.53 H new ATOM 363 N LYS A 32 -9.559 -5.040 -1.539 1.00 0.37 N ATOM 364 CA LYS A 32 -8.830 -6.230 -1.953 1.00 0.45 C ATOM 365 C LYS A 32 -7.931 -5.890 -3.140 1.00 0.49 C ATOM 366 O LYS A 32 -6.875 -6.492 -3.335 1.00 0.59 O ATOM 367 CB LYS A 32 -9.792 -7.369 -2.300 1.00 0.59 C ATOM 368 CG LYS A 32 -9.112 -8.729 -2.402 1.00 0.88 C ATOM 369 CD LYS A 32 -10.122 -9.846 -2.600 1.00 1.14 C ATOM 370 CE LYS A 32 -9.461 -11.217 -2.569 1.00 1.79 C ATOM 371 NZ LYS A 32 -8.835 -11.513 -1.252 1.00 2.38 N ATOM 0 H LYS A 32 -10.567 -5.083 -1.687 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.208 -6.571 -1.125 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.573 -7.418 -1.541 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.282 -7.144 -3.248 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.408 -8.723 -3.234 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -8.534 -8.916 -1.497 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.882 -9.791 -1.821 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -10.632 -9.710 -3.553 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -10.204 -11.981 -2.795 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -8.702 -11.270 -3.349 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -8.641 -12.532 -1.181 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -7.944 -10.984 -1.165 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -9.482 -11.230 -0.489 1.00 2.38 H new ATOM 385 N THR A 33 -8.358 -4.897 -3.911 1.00 0.49 N ATOM 386 CA THR A 33 -7.582 -4.398 -5.037 1.00 0.60 C ATOM 387 C THR A 33 -6.533 -3.396 -4.562 1.00 0.58 C ATOM 388 O THR A 33 -5.666 -2.965 -5.320 1.00 0.78 O ATOM 389 CB THR A 33 -8.501 -3.727 -6.077 1.00 0.69 C ATOM 390 OG1 THR A 33 -7.772 -3.431 -7.275 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.118 -2.446 -5.532 1.00 1.25 C ATOM 0 H THR A 33 -9.248 -4.418 -3.773 1.00 0.49 H new ATOM 0 HA THR A 33 -7.081 -5.247 -5.502 1.00 0.60 H new ATOM 0 HB THR A 33 -9.303 -4.429 -6.303 1.00 0.69 H new ATOM 0 HG1 THR A 33 -6.853 -3.181 -7.045 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.760 -2.000 -6.291 1.00 1.25 H new ATOM 0 HG22 THR A 33 -9.710 -2.676 -4.646 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.327 -1.745 -5.268 1.00 1.25 H new ATOM 399 N CYS A 34 -6.623 -3.027 -3.301 1.00 0.46 N ATOM 400 CA CYS A 34 -5.688 -2.078 -2.720 1.00 0.49 C ATOM 401 C CYS A 34 -4.851 -2.725 -1.628 1.00 0.51 C ATOM 402 O CYS A 34 -4.060 -2.060 -0.969 1.00 0.63 O ATOM 403 CB CYS A 34 -6.447 -0.889 -2.157 1.00 0.45 C ATOM 404 SG CYS A 34 -7.514 -0.087 -3.382 1.00 0.58 S ATOM 0 H CYS A 34 -7.335 -3.369 -2.655 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.012 -1.741 -3.506 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.055 -1.219 -1.314 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.735 -0.160 -1.771 1.00 0.45 H new ATOM 409 N PHE A 35 -5.031 -4.021 -1.445 1.00 0.48 N ATOM 410 CA PHE A 35 -4.278 -4.743 -0.436 1.00 0.50 C ATOM 411 C PHE A 35 -2.855 -4.979 -0.908 1.00 0.56 C ATOM 412 O PHE A 35 -1.978 -5.362 -0.138 1.00 1.05 O ATOM 413 CB PHE A 35 -4.952 -6.070 -0.100 1.00 0.48 C ATOM 414 CG PHE A 35 -4.244 -6.812 0.994 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.175 -6.272 2.267 1.00 0.91 C ATOM 416 CD2 PHE A 35 -3.637 -8.031 0.751 1.00 1.09 C ATOM 417 CE1 PHE A 35 -3.513 -6.933 3.278 1.00 0.93 C ATOM 418 CE2 PHE A 35 -2.974 -8.698 1.762 1.00 1.08 C ATOM 419 CZ PHE A 35 -2.914 -8.148 3.026 1.00 0.43 C ATOM 0 H PHE A 35 -5.687 -4.592 -1.978 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.252 -4.136 0.469 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.983 -5.884 0.200 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.987 -6.693 -0.994 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.646 -5.321 2.470 1.00 0.91 H new ATOM 0 HD2 PHE A 35 -3.682 -8.464 -0.237 1.00 1.09 H new ATOM 0 HE1 PHE A 35 -3.464 -6.500 4.266 1.00 0.93 H new ATOM 0 HE2 PHE A 35 -2.503 -9.649 1.564 1.00 1.08 H new ATOM 0 HZ PHE A 35 -2.397 -8.670 3.818 1.00 0.43 H new ATOM 429 N HIS A 36 -2.624 -4.743 -2.180 1.00 0.44 N ATOM 430 CA HIS A 36 -1.294 -4.897 -2.706 1.00 0.42 C ATOM 431 C HIS A 36 -0.526 -3.581 -2.643 1.00 0.39 C ATOM 432 O HIS A 36 -1.114 -2.530 -2.411 1.00 0.52 O ATOM 433 CB HIS A 36 -1.283 -5.537 -4.101 1.00 0.60 C ATOM 434 CG HIS A 36 -2.259 -5.002 -5.100 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.399 -5.689 -5.454 1.00 0.83 N ATOM 436 CD2 HIS A 36 -2.224 -3.906 -5.890 1.00 0.88 C ATOM 437 CE1 HIS A 36 -4.016 -5.046 -6.422 1.00 1.11 C ATOM 438 NE2 HIS A 36 -3.327 -3.960 -6.705 1.00 1.15 N ATOM 0 H HIS A 36 -3.329 -4.449 -2.856 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.766 -5.603 -2.065 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.281 -5.430 -4.515 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.467 -6.605 -3.985 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -1.470 -3.133 -5.882 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.932 -5.356 -6.903 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -3.573 -3.270 -7.415 1.00 1.15 H new ATOM 447 N CYS A 37 0.774 -3.664 -2.879 1.00 0.34 N ATOM 448 CA CYS A 37 1.736 -2.641 -2.477 1.00 0.37 C ATOM 449 C CYS A 37 1.290 -1.207 -2.766 1.00 0.45 C ATOM 450 O CYS A 37 0.841 -0.872 -3.871 1.00 0.49 O ATOM 451 CB CYS A 37 3.063 -2.922 -3.159 1.00 0.37 C ATOM 452 SG CYS A 37 4.459 -1.918 -2.564 1.00 0.76 S ATOM 0 H CYS A 37 1.200 -4.455 -3.362 1.00 0.34 H new ATOM 0 HA CYS A 37 1.826 -2.703 -1.393 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.308 -3.975 -3.024 1.00 0.37 H new ATOM 0 HB3 CYS A 37 2.946 -2.757 -4.230 1.00 0.37 H new ATOM 457 N MET A 38 1.403 -0.379 -1.734 1.00 0.50 N ATOM 458 CA MET A 38 1.135 1.051 -1.835 1.00 0.59 C ATOM 459 C MET A 38 2.276 1.770 -2.545 1.00 0.62 C ATOM 460 O MET A 38 2.084 2.841 -3.122 1.00 0.75 O ATOM 461 CB MET A 38 0.954 1.658 -0.441 1.00 0.71 C ATOM 462 CG MET A 38 -0.063 0.933 0.423 1.00 0.68 C ATOM 463 SD MET A 38 -1.703 0.879 -0.313 1.00 1.22 S ATOM 464 CE MET A 38 -2.580 -0.090 0.914 1.00 0.92 C ATOM 0 H MET A 38 1.684 -0.681 -0.801 1.00 0.50 H new ATOM 0 HA MET A 38 0.219 1.177 -2.413 1.00 0.59 H new ATOM 0 HB2 MET A 38 1.916 1.658 0.071 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.649 2.699 -0.546 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.282 -0.085 0.603 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.123 1.425 1.394 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.613 -0.230 0.596 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.099 -1.062 1.022 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.562 0.432 1.871 1.00 0.92 H new ATOM 474 N ALA A 39 3.469 1.183 -2.492 1.00 0.58 N ATOM 475 CA ALA A 39 4.661 1.843 -3.006 1.00 0.68 C ATOM 476 C ALA A 39 4.810 1.618 -4.501 1.00 0.70 C ATOM 477 O ALA A 39 5.077 2.559 -5.248 1.00 0.91 O ATOM 478 CB ALA A 39 5.900 1.373 -2.271 1.00 0.69 C ATOM 0 H ALA A 39 3.633 0.256 -2.100 1.00 0.58 H new ATOM 0 HA ALA A 39 4.547 2.913 -2.834 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.776 1.881 -2.674 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.803 1.603 -1.210 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.013 0.297 -2.400 1.00 0.69 H new ATOM 484 N CYS A 40 4.653 0.377 -4.944 1.00 0.62 N ATOM 485 CA CYS A 40 4.636 0.103 -6.364 1.00 0.68 C ATOM 486 C CYS A 40 3.234 -0.338 -6.767 1.00 0.75 C ATOM 487 O CYS A 40 2.382 0.498 -7.078 1.00 1.38 O ATOM 488 CB CYS A 40 5.718 -0.928 -6.769 1.00 0.67 C ATOM 489 SG CYS A 40 5.591 -2.585 -5.995 1.00 0.71 S ATOM 0 H CYS A 40 4.538 -0.441 -4.346 1.00 0.62 H new ATOM 0 HA CYS A 40 4.885 1.015 -6.907 1.00 0.68 H new ATOM 0 HB2 CYS A 40 5.684 -1.052 -7.851 1.00 0.67 H new ATOM 0 HB3 CYS A 40 6.696 -0.511 -6.527 1.00 0.67 H new ATOM 494 N ARG A 41 3.004 -1.644 -6.713 1.00 0.60 N ATOM 495 CA ARG A 41 1.668 -2.228 -6.843 1.00 0.61 C ATOM 496 C ARG A 41 1.758 -3.754 -6.877 1.00 0.53 C ATOM 497 O ARG A 41 0.819 -4.429 -7.313 1.00 0.68 O ATOM 498 CB ARG A 41 0.944 -1.720 -8.095 1.00 0.78 C ATOM 499 CG ARG A 41 -0.558 -1.552 -7.897 1.00 1.14 C ATOM 500 CD ARG A 41 -0.865 -0.597 -6.747 1.00 1.17 C ATOM 501 NE ARG A 41 -2.306 -0.470 -6.493 1.00 1.62 N ATOM 502 CZ ARG A 41 -2.841 -0.299 -5.278 1.00 1.99 C ATOM 503 NH1 ARG A 41 -2.065 -0.277 -4.196 1.00 2.00 N ATOM 504 NH2 ARG A 41 -4.158 -0.166 -5.151 1.00 2.78 N ATOM 0 H ARG A 41 3.742 -2.335 -6.577 1.00 0.60 H new ATOM 0 HA ARG A 41 1.089 -1.918 -5.973 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.374 -0.763 -8.391 1.00 0.78 H new ATOM 0 HB3 ARG A 41 1.120 -2.416 -8.915 1.00 0.78 H new ATOM 0 HG2 ARG A 41 -1.008 -1.174 -8.815 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -1.011 -2.523 -7.696 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -0.369 -0.951 -5.843 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -0.451 0.385 -6.974 1.00 1.17 H new ATOM 0 HE ARG A 41 -2.938 -0.515 -7.292 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -1.056 -0.391 -4.290 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -2.480 -0.146 -3.273 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -4.755 -0.195 -5.977 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -4.571 -0.035 -4.227 1.00 2.78 H new ATOM 518 N LYS A 42 2.892 -4.288 -6.416 1.00 0.43 N ATOM 519 CA LYS A 42 3.115 -5.731 -6.353 1.00 0.42 C ATOM 520 C LYS A 42 2.015 -6.411 -5.545 1.00 0.36 C ATOM 521 O LYS A 42 1.581 -5.890 -4.520 1.00 0.35 O ATOM 522 CB LYS A 42 4.481 -6.012 -5.716 1.00 0.46 C ATOM 523 CG LYS A 42 4.825 -7.488 -5.607 1.00 0.51 C ATOM 524 CD LYS A 42 6.149 -7.696 -4.892 1.00 1.00 C ATOM 525 CE LYS A 42 6.570 -9.153 -4.900 1.00 1.15 C ATOM 526 NZ LYS A 42 6.908 -9.623 -6.270 1.00 1.80 N ATOM 0 H LYS A 42 3.678 -3.733 -6.077 1.00 0.43 H new ATOM 0 HA LYS A 42 3.096 -6.133 -7.366 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.252 -5.513 -6.302 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.502 -5.571 -4.720 1.00 0.46 H new ATOM 0 HG2 LYS A 42 4.033 -8.009 -5.069 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.875 -7.926 -6.604 1.00 0.51 H new ATOM 0 HD2 LYS A 42 6.920 -7.092 -5.371 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.065 -7.347 -3.863 1.00 1.00 H new ATOM 0 HE2 LYS A 42 7.433 -9.286 -4.247 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.766 -9.766 -4.494 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 7.395 -10.540 -6.212 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.035 -9.729 -6.826 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.530 -8.929 -6.732 1.00 1.80 H new ATOM 540 N ALA A 43 1.560 -7.564 -6.017 1.00 0.41 N ATOM 541 CA ALA A 43 0.463 -8.275 -5.377 1.00 0.42 C ATOM 542 C ALA A 43 0.895 -8.941 -4.075 1.00 0.39 C ATOM 543 O ALA A 43 1.543 -9.991 -4.085 1.00 0.54 O ATOM 544 CB ALA A 43 -0.131 -9.304 -6.324 1.00 0.53 C ATOM 0 H ALA A 43 1.936 -8.028 -6.844 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.300 -7.537 -5.130 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.950 -9.825 -5.828 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.507 -8.803 -7.216 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.637 -10.023 -6.609 1.00 0.53 H new ATOM 550 N LEU A 44 0.539 -8.323 -2.957 1.00 0.35 N ATOM 551 CA LEU A 44 0.813 -8.894 -1.641 1.00 0.34 C ATOM 552 C LEU A 44 -0.259 -9.899 -1.258 1.00 0.41 C ATOM 553 O LEU A 44 -1.415 -9.781 -1.678 1.00 0.47 O ATOM 554 CB LEU A 44 0.867 -7.814 -0.556 1.00 0.31 C ATOM 555 CG LEU A 44 2.181 -7.047 -0.433 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.359 -8.000 -0.323 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.369 -6.108 -1.600 1.00 0.27 C ATOM 0 H LEU A 44 0.058 -7.424 -2.933 1.00 0.35 H new ATOM 0 HA LEU A 44 1.784 -9.385 -1.708 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.068 -7.097 -0.746 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.653 -8.282 0.405 1.00 0.31 H new ATOM 0 HG LEU A 44 2.135 -6.454 0.480 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.283 -7.428 -0.237 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.237 -8.629 0.559 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.403 -8.628 -1.213 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.312 -5.573 -1.489 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.383 -6.679 -2.528 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.547 -5.392 -1.627 1.00 0.27 H new ATOM 569 N ASP A 45 0.132 -10.883 -0.469 1.00 0.47 N ATOM 570 CA ASP A 45 -0.820 -11.806 0.117 1.00 0.57 C ATOM 571 C ASP A 45 -0.788 -11.633 1.636 1.00 0.55 C ATOM 572 O ASP A 45 -0.149 -10.709 2.142 1.00 0.54 O ATOM 573 CB ASP A 45 -0.497 -13.255 -0.285 1.00 0.71 C ATOM 574 CG ASP A 45 -1.682 -14.191 -0.120 1.00 1.35 C ATOM 575 OD1 ASP A 45 -1.872 -14.737 0.989 1.00 2.17 O ATOM 576 OD2 ASP A 45 -2.429 -14.383 -1.101 1.00 1.65 O ATOM 0 H ASP A 45 1.104 -11.063 -0.219 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.822 -11.589 -0.253 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -0.167 -13.274 -1.324 1.00 0.71 H new ATOM 0 HB3 ASP A 45 0.334 -13.618 0.320 1.00 0.71 H new ATOM 581 N SER A 46 -1.446 -12.526 2.352 1.00 0.66 N ATOM 582 CA SER A 46 -1.636 -12.399 3.790 1.00 0.71 C ATOM 583 C SER A 46 -0.312 -12.295 4.562 1.00 0.65 C ATOM 584 O SER A 46 -0.131 -11.383 5.369 1.00 0.73 O ATOM 585 CB SER A 46 -2.460 -13.589 4.285 1.00 0.90 C ATOM 586 OG SER A 46 -1.999 -14.802 3.707 1.00 1.58 O ATOM 0 H SER A 46 -1.867 -13.365 1.953 1.00 0.66 H new ATOM 0 HA SER A 46 -2.167 -11.466 3.979 1.00 0.71 H new ATOM 0 HB2 SER A 46 -2.397 -13.653 5.371 1.00 0.90 H new ATOM 0 HB3 SER A 46 -3.510 -13.438 4.034 1.00 0.90 H new ATOM 0 HG SER A 46 -2.540 -15.549 4.039 1.00 1.58 H new ATOM 592 N THR A 47 0.614 -13.212 4.310 1.00 0.63 N ATOM 593 CA THR A 47 1.841 -13.285 5.095 1.00 0.71 C ATOM 594 C THR A 47 3.050 -12.678 4.374 1.00 0.63 C ATOM 595 O THR A 47 4.177 -12.751 4.869 1.00 0.85 O ATOM 596 CB THR A 47 2.154 -14.745 5.470 1.00 0.89 C ATOM 597 OG1 THR A 47 2.059 -15.573 4.303 1.00 1.60 O ATOM 598 CG2 THR A 47 1.192 -15.251 6.536 1.00 1.71 C ATOM 0 H THR A 47 0.540 -13.912 3.572 1.00 0.63 H new ATOM 0 HA THR A 47 1.664 -12.695 5.994 1.00 0.71 H new ATOM 0 HB THR A 47 3.167 -14.788 5.871 1.00 0.89 H new ATOM 0 HG1 THR A 47 2.260 -16.501 4.543 1.00 1.60 H new ATOM 0 HG21 THR A 47 1.434 -16.285 6.784 1.00 1.71 H new ATOM 0 HG22 THR A 47 1.282 -14.633 7.430 1.00 1.71 H new ATOM 0 HG23 THR A 47 0.171 -15.198 6.159 1.00 1.71 H new ATOM 606 N THR A 48 2.822 -12.081 3.212 1.00 0.46 N ATOM 607 CA THR A 48 3.915 -11.519 2.429 1.00 0.43 C ATOM 608 C THR A 48 3.976 -9.997 2.535 1.00 0.33 C ATOM 609 O THR A 48 5.003 -9.391 2.228 1.00 0.36 O ATOM 610 CB THR A 48 3.806 -11.939 0.954 1.00 0.50 C ATOM 611 OG1 THR A 48 2.440 -12.235 0.631 1.00 0.51 O ATOM 612 CG2 THR A 48 4.681 -13.154 0.669 1.00 0.66 C ATOM 0 H THR A 48 1.898 -11.974 2.793 1.00 0.46 H new ATOM 0 HA THR A 48 4.839 -11.919 2.846 1.00 0.43 H new ATOM 0 HB THR A 48 4.154 -11.112 0.335 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.377 -12.500 -0.310 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.587 -13.432 -0.381 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.721 -12.913 0.889 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.362 -13.987 1.295 1.00 0.66 H new ATOM 620 N VAL A 49 2.887 -9.382 2.974 1.00 0.33 N ATOM 621 CA VAL A 49 2.848 -7.934 3.142 1.00 0.30 C ATOM 622 C VAL A 49 3.769 -7.482 4.268 1.00 0.30 C ATOM 623 O VAL A 49 3.775 -8.057 5.358 1.00 0.36 O ATOM 624 CB VAL A 49 1.409 -7.420 3.400 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.620 -8.404 4.250 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.432 -6.060 4.076 1.00 0.51 C ATOM 0 H VAL A 49 2.020 -9.860 3.220 1.00 0.33 H new ATOM 0 HA VAL A 49 3.200 -7.502 2.205 1.00 0.30 H new ATOM 0 HB VAL A 49 0.918 -7.324 2.432 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.386 -8.017 4.415 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.560 -9.363 3.735 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.119 -8.538 5.210 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.410 -5.721 4.246 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.953 -6.137 5.031 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.950 -5.345 3.437 1.00 0.51 H new ATOM 636 N ALA A 50 4.557 -6.453 3.991 1.00 0.29 N ATOM 637 CA ALA A 50 5.416 -5.864 4.991 1.00 0.34 C ATOM 638 C ALA A 50 4.796 -4.578 5.518 1.00 0.34 C ATOM 639 O ALA A 50 4.746 -3.567 4.813 1.00 0.36 O ATOM 640 CB ALA A 50 6.797 -5.599 4.414 1.00 0.38 C ATOM 0 H ALA A 50 4.614 -6.011 3.074 1.00 0.29 H new ATOM 0 HA ALA A 50 5.523 -6.563 5.821 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.432 -5.155 5.180 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.237 -6.538 4.077 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.713 -4.914 3.570 1.00 0.38 H new ATOM 646 N ALA A 51 4.310 -4.625 6.747 1.00 0.39 N ATOM 647 CA ALA A 51 3.666 -3.476 7.357 1.00 0.42 C ATOM 648 C ALA A 51 4.578 -2.818 8.382 1.00 0.48 C ATOM 649 O ALA A 51 5.207 -3.495 9.195 1.00 0.68 O ATOM 650 CB ALA A 51 2.357 -3.891 8.007 1.00 0.54 C ATOM 0 H ALA A 51 4.350 -5.451 7.344 1.00 0.39 H new ATOM 0 HA ALA A 51 3.457 -2.748 6.573 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.884 -3.020 8.461 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.693 -4.312 7.252 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.553 -4.639 8.775 1.00 0.54 H new ATOM 656 N HIS A 52 4.649 -1.498 8.331 1.00 0.56 N ATOM 657 CA HIS A 52 5.423 -0.729 9.292 1.00 0.64 C ATOM 658 C HIS A 52 4.521 0.251 10.018 1.00 0.68 C ATOM 659 O HIS A 52 4.176 1.301 9.470 1.00 0.71 O ATOM 660 CB HIS A 52 6.564 0.032 8.608 1.00 0.74 C ATOM 661 CG HIS A 52 7.332 0.933 9.538 1.00 0.93 C ATOM 662 ND1 HIS A 52 7.343 2.307 9.418 1.00 1.45 N ATOM 663 CD2 HIS A 52 8.109 0.648 10.611 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.095 2.826 10.373 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.573 1.842 11.112 1.00 1.32 N ATOM 0 H HIS A 52 4.175 -0.932 7.627 1.00 0.56 H new ATOM 0 HA HIS A 52 5.858 -1.427 10.007 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.252 -0.686 8.162 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.154 0.629 7.794 1.00 0.74 H new ATOM 0 HD2 HIS A 52 8.324 -0.336 11.001 1.00 1.28 H new ATOM 0 HE1 HIS A 52 8.286 3.878 10.524 1.00 1.49 H new ATOM 0 HE2 HIS A 52 9.185 1.949 11.921 1.00 1.32 H new ATOM 674 N GLU A 53 4.134 -0.119 11.238 1.00 0.82 N ATOM 675 CA GLU A 53 3.340 0.731 12.128 1.00 0.97 C ATOM 676 C GLU A 53 1.904 0.896 11.623 1.00 0.94 C ATOM 677 O GLU A 53 0.948 0.579 12.331 1.00 1.26 O ATOM 678 CB GLU A 53 4.002 2.101 12.302 1.00 1.10 C ATOM 679 CG GLU A 53 5.455 2.033 12.747 1.00 1.47 C ATOM 680 CD GLU A 53 5.651 1.276 14.043 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.253 1.795 15.106 1.00 2.36 O ATOM 682 OE2 GLU A 53 6.196 0.152 14.006 1.00 2.26 O ATOM 0 H GLU A 53 4.365 -1.027 11.642 1.00 0.82 H new ATOM 0 HA GLU A 53 3.297 0.235 13.097 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.947 2.643 11.358 1.00 1.10 H new ATOM 0 HB3 GLU A 53 3.435 2.677 13.033 1.00 1.10 H new ATOM 0 HG2 GLU A 53 6.045 1.557 11.964 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.839 3.046 12.865 1.00 1.47 H new ATOM 689 N SER A 54 1.763 1.382 10.399 1.00 0.83 N ATOM 690 CA SER A 54 0.457 1.603 9.801 1.00 0.94 C ATOM 691 C SER A 54 0.464 1.237 8.316 1.00 0.85 C ATOM 692 O SER A 54 -0.506 0.671 7.806 1.00 1.06 O ATOM 693 CB SER A 54 0.033 3.068 9.980 1.00 1.17 C ATOM 694 OG SER A 54 -1.169 3.352 9.282 1.00 1.85 O ATOM 0 H SER A 54 2.546 1.633 9.796 1.00 0.83 H new ATOM 0 HA SER A 54 -0.261 0.959 10.308 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.102 3.281 11.040 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.826 3.724 9.621 1.00 1.17 H new ATOM 0 HG SER A 54 -0.956 3.735 8.405 1.00 1.85 H new ATOM 700 N GLU A 55 1.568 1.535 7.638 1.00 0.70 N ATOM 701 CA GLU A 55 1.625 1.414 6.185 1.00 0.72 C ATOM 702 C GLU A 55 2.065 0.020 5.750 1.00 0.62 C ATOM 703 O GLU A 55 2.899 -0.609 6.398 1.00 0.87 O ATOM 704 CB GLU A 55 2.571 2.470 5.609 1.00 0.88 C ATOM 705 CG GLU A 55 2.254 3.888 6.062 1.00 1.09 C ATOM 706 CD GLU A 55 0.797 4.255 5.861 1.00 1.79 C ATOM 707 OE1 GLU A 55 0.365 4.386 4.697 1.00 2.50 O ATOM 708 OE2 GLU A 55 0.076 4.409 6.873 1.00 2.34 O ATOM 0 H GLU A 55 2.433 1.861 8.070 1.00 0.70 H new ATOM 0 HA GLU A 55 0.619 1.577 5.798 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.593 2.226 5.898 1.00 0.88 H new ATOM 0 HB3 GLU A 55 2.529 2.428 4.521 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.509 3.994 7.117 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.880 4.590 5.511 1.00 1.09 H new ATOM 715 N ILE A 56 1.502 -0.442 4.640 1.00 0.51 N ATOM 716 CA ILE A 56 1.780 -1.776 4.109 1.00 0.40 C ATOM 717 C ILE A 56 2.458 -1.675 2.742 1.00 0.36 C ATOM 718 O ILE A 56 2.046 -0.881 1.893 1.00 0.42 O ATOM 719 CB ILE A 56 0.470 -2.616 4.006 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.327 -3.285 2.630 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.749 -1.753 4.300 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.961 -4.060 2.465 1.00 0.51 C ATOM 0 H ILE A 56 0.840 0.096 4.081 1.00 0.51 H new ATOM 0 HA ILE A 56 2.456 -2.283 4.797 1.00 0.40 H new ATOM 0 HB ILE A 56 0.533 -3.405 4.755 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.383 -2.520 1.856 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.169 -3.959 2.473 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.651 -2.359 4.222 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.671 -1.345 5.308 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.798 -0.936 3.581 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.993 -4.505 1.470 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.010 -4.848 3.217 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.809 -3.387 2.589 1.00 0.51 H new ATOM 734 N TYR A 57 3.516 -2.453 2.544 1.00 0.30 N ATOM 735 CA TYR A 57 4.228 -2.466 1.270 1.00 0.31 C ATOM 736 C TYR A 57 4.681 -3.873 0.923 1.00 0.25 C ATOM 737 O TYR A 57 4.596 -4.782 1.750 1.00 0.25 O ATOM 738 CB TYR A 57 5.463 -1.549 1.316 1.00 0.39 C ATOM 739 CG TYR A 57 5.168 -0.123 1.722 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.701 0.797 0.795 1.00 1.12 C ATOM 741 CD2 TYR A 57 5.352 0.300 3.032 1.00 1.06 C ATOM 742 CE1 TYR A 57 4.412 2.099 1.162 1.00 1.17 C ATOM 743 CE2 TYR A 57 5.074 1.599 3.407 1.00 1.11 C ATOM 744 CZ TYR A 57 4.604 2.497 2.468 1.00 0.63 C ATOM 745 OH TYR A 57 4.314 3.793 2.838 1.00 0.76 O ATOM 0 H TYR A 57 3.900 -3.083 3.248 1.00 0.30 H new ATOM 0 HA TYR A 57 3.537 -2.103 0.510 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.187 -1.970 2.014 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.933 -1.544 0.333 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.561 0.491 -0.231 1.00 1.12 H new ATOM 0 HD2 TYR A 57 5.719 -0.399 3.769 1.00 1.06 H new ATOM 0 HE1 TYR A 57 4.038 2.800 0.430 1.00 1.17 H new ATOM 0 HE2 TYR A 57 5.223 1.912 4.430 1.00 1.11 H new ATOM 0 HH TYR A 57 4.503 3.911 3.792 1.00 0.76 H new ATOM 755 N CYS A 58 5.151 -4.049 -0.305 1.00 0.26 N ATOM 756 CA CYS A 58 5.757 -5.301 -0.702 1.00 0.27 C ATOM 757 C CYS A 58 7.188 -5.336 -0.184 1.00 0.28 C ATOM 758 O CYS A 58 7.796 -4.291 0.079 1.00 0.35 O ATOM 759 CB CYS A 58 5.718 -5.464 -2.228 1.00 0.46 C ATOM 760 SG CYS A 58 7.009 -4.552 -3.135 1.00 0.91 S ATOM 0 H CYS A 58 5.122 -3.340 -1.037 1.00 0.26 H new ATOM 0 HA CYS A 58 5.197 -6.132 -0.274 1.00 0.27 H new ATOM 0 HB2 CYS A 58 5.807 -6.524 -2.467 1.00 0.46 H new ATOM 0 HB3 CYS A 58 4.743 -5.137 -2.588 1.00 0.46 H new ATOM 765 N LYS A 59 7.714 -6.545 -0.027 1.00 0.34 N ATOM 766 CA LYS A 59 9.005 -6.748 0.616 1.00 0.41 C ATOM 767 C LYS A 59 10.156 -6.061 -0.123 1.00 0.41 C ATOM 768 O LYS A 59 11.185 -5.773 0.487 1.00 0.48 O ATOM 769 CB LYS A 59 9.290 -8.245 0.787 1.00 0.55 C ATOM 770 CG LYS A 59 8.334 -8.930 1.755 1.00 0.64 C ATOM 771 CD LYS A 59 8.775 -10.347 2.104 1.00 0.87 C ATOM 772 CE LYS A 59 8.653 -11.294 0.920 1.00 1.30 C ATOM 773 NZ LYS A 59 9.100 -12.671 1.264 1.00 1.96 N ATOM 0 H LYS A 59 7.262 -7.405 -0.339 1.00 0.34 H new ATOM 0 HA LYS A 59 8.943 -6.279 1.598 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.225 -8.734 -0.185 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.312 -8.376 1.142 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.262 -8.340 2.668 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.337 -8.961 1.316 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.809 -10.330 2.448 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.170 -10.721 2.930 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.617 -11.322 0.583 1.00 1.30 H new ATOM 0 HE3 LYS A 59 9.249 -10.916 0.089 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 9.002 -13.286 0.431 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 10.096 -12.648 1.562 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.515 -13.042 2.040 1.00 1.96 H new ATOM 787 N VAL A 60 10.000 -5.792 -1.420 1.00 0.44 N ATOM 788 CA VAL A 60 11.074 -5.139 -2.166 1.00 0.52 C ATOM 789 C VAL A 60 11.071 -3.626 -1.931 1.00 0.48 C ATOM 790 O VAL A 60 12.135 -3.026 -1.788 1.00 0.52 O ATOM 791 CB VAL A 60 11.061 -5.461 -3.683 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.077 -6.966 -3.907 1.00 0.85 C ATOM 793 CG2 VAL A 60 9.877 -4.829 -4.395 1.00 0.78 C ATOM 0 H VAL A 60 9.164 -6.009 -1.963 1.00 0.44 H new ATOM 0 HA VAL A 60 12.002 -5.555 -1.774 1.00 0.52 H new ATOM 0 HB VAL A 60 11.964 -5.027 -4.113 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.068 -7.175 -4.977 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.977 -7.390 -3.462 1.00 0.85 H new ATOM 0 HG13 VAL A 60 10.198 -7.412 -3.443 1.00 0.85 H new ATOM 0 HG21 VAL A 60 9.912 -5.083 -5.454 1.00 0.78 H new ATOM 0 HG22 VAL A 60 8.950 -5.204 -3.962 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.919 -3.746 -4.280 1.00 0.78 H new ATOM 803 N CYS A 61 9.888 -3.010 -1.861 1.00 0.44 N ATOM 804 CA CYS A 61 9.805 -1.588 -1.538 1.00 0.46 C ATOM 805 C CYS A 61 10.180 -1.353 -0.088 1.00 0.43 C ATOM 806 O CYS A 61 10.805 -0.350 0.248 1.00 0.49 O ATOM 807 CB CYS A 61 8.409 -1.030 -1.796 1.00 0.49 C ATOM 808 SG CYS A 61 7.918 -1.006 -3.546 1.00 0.64 S ATOM 0 H CYS A 61 8.990 -3.466 -2.021 1.00 0.44 H new ATOM 0 HA CYS A 61 10.507 -1.067 -2.189 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.685 -1.623 -1.237 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.359 -0.014 -1.404 1.00 0.49 H new ATOM 813 N TYR A 62 9.799 -2.284 0.769 1.00 0.38 N ATOM 814 CA TYR A 62 10.100 -2.180 2.185 1.00 0.42 C ATOM 815 C TYR A 62 11.606 -2.218 2.405 1.00 0.48 C ATOM 816 O TYR A 62 12.165 -1.363 3.089 1.00 0.55 O ATOM 817 CB TYR A 62 9.415 -3.308 2.955 1.00 0.46 C ATOM 818 CG TYR A 62 9.288 -3.045 4.440 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.305 -2.201 4.942 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.163 -3.641 5.339 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.199 -1.960 6.301 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.064 -3.404 6.695 1.00 0.77 C ATOM 823 CZ TYR A 62 9.029 -2.559 7.167 1.00 0.80 C ATOM 824 OH TYR A 62 8.988 -2.326 8.525 1.00 0.94 O ATOM 0 H TYR A 62 9.280 -3.122 0.508 1.00 0.38 H new ATOM 0 HA TYR A 62 9.720 -1.229 2.558 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.421 -3.469 2.538 1.00 0.46 H new ATOM 0 HB3 TYR A 62 9.976 -4.230 2.806 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.613 -1.726 4.262 1.00 0.60 H new ATOM 0 HD2 TYR A 62 10.934 -4.301 4.971 1.00 0.65 H new ATOM 0 HE1 TYR A 62 7.441 -1.283 6.667 1.00 0.73 H new ATOM 0 HE2 TYR A 62 10.763 -3.855 7.384 1.00 0.77 H new ATOM 0 HH TYR A 62 9.676 -2.864 8.970 1.00 0.94 H new ATOM 834 N GLY A 63 12.262 -3.193 1.788 1.00 0.51 N ATOM 835 CA GLY A 63 13.694 -3.338 1.946 1.00 0.62 C ATOM 836 C GLY A 63 14.484 -2.284 1.187 1.00 0.64 C ATOM 837 O GLY A 63 15.670 -2.089 1.444 1.00 0.80 O ATOM 0 H GLY A 63 11.826 -3.886 1.180 1.00 0.51 H new ATOM 0 HA2 GLY A 63 13.945 -3.280 3.005 1.00 0.62 H new ATOM 0 HA3 GLY A 63 13.994 -4.328 1.601 1.00 0.62 H new ATOM 841 N ARG A 64 13.829 -1.619 0.243 1.00 0.60 N ATOM 842 CA ARG A 64 14.468 -0.566 -0.539 1.00 0.68 C ATOM 843 C ARG A 64 14.344 0.780 0.171 1.00 0.71 C ATOM 844 O ARG A 64 15.332 1.482 0.384 1.00 0.84 O ATOM 845 CB ARG A 64 13.814 -0.490 -1.923 1.00 0.73 C ATOM 846 CG ARG A 64 14.492 0.461 -2.897 1.00 1.17 C ATOM 847 CD ARG A 64 13.764 0.480 -4.234 1.00 1.29 C ATOM 848 NE ARG A 64 13.644 -0.861 -4.807 1.00 1.76 N ATOM 849 CZ ARG A 64 12.793 -1.192 -5.780 1.00 2.22 C ATOM 850 NH1 ARG A 64 12.053 -0.259 -6.372 1.00 2.24 N ATOM 851 NH2 ARG A 64 12.706 -2.455 -6.179 1.00 3.11 N ATOM 0 H ARG A 64 12.853 -1.790 -0.000 1.00 0.60 H new ATOM 0 HA ARG A 64 15.527 -0.800 -0.649 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.804 -1.489 -2.360 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.775 -0.184 -1.802 1.00 0.73 H new ATOM 0 HG2 ARG A 64 14.513 1.466 -2.475 1.00 1.17 H new ATOM 0 HG3 ARG A 64 15.528 0.157 -3.047 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.771 0.908 -4.101 1.00 1.29 H new ATOM 0 HD3 ARG A 64 14.299 1.126 -4.930 1.00 1.29 H new ATOM 0 HE ARG A 64 14.252 -1.592 -4.438 1.00 1.76 H new ATOM 0 HH11 ARG A 64 12.134 0.716 -6.083 1.00 2.24 H new ATOM 0 HH12 ARG A 64 11.404 -0.518 -7.115 1.00 2.24 H new ATOM 0 HH21 ARG A 64 13.289 -3.169 -5.742 1.00 3.11 H new ATOM 0 HH22 ARG A 64 12.056 -2.711 -6.923 1.00 3.11 H new ATOM 865 N ARG A 65 13.123 1.116 0.552 1.00 0.67 N ATOM 866 CA ARG A 65 12.816 2.410 1.149 1.00 0.77 C ATOM 867 C ARG A 65 13.310 2.498 2.591 1.00 0.83 C ATOM 868 O ARG A 65 13.790 3.545 3.024 1.00 0.97 O ATOM 869 CB ARG A 65 11.304 2.644 1.084 1.00 0.84 C ATOM 870 CG ARG A 65 10.825 3.915 1.768 1.00 1.33 C ATOM 871 CD ARG A 65 9.336 4.112 1.546 1.00 1.31 C ATOM 872 NE ARG A 65 8.791 5.223 2.321 1.00 1.86 N ATOM 873 CZ ARG A 65 7.553 5.688 2.161 1.00 2.08 C ATOM 874 NH1 ARG A 65 6.788 5.221 1.177 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.091 6.634 2.968 1.00 2.98 N ATOM 0 H ARG A 65 12.315 0.501 0.457 1.00 0.67 H new ATOM 0 HA ARG A 65 13.335 3.185 0.585 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.000 2.675 0.038 1.00 0.84 H new ATOM 0 HB3 ARG A 65 10.799 1.791 1.538 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.035 3.861 2.836 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.373 4.773 1.378 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.151 4.289 0.486 1.00 1.31 H new ATOM 0 HD3 ARG A 65 8.809 3.196 1.813 1.00 1.31 H new ATOM 0 HE ARG A 65 9.388 5.665 3.020 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.150 4.507 0.545 1.00 1.79 H new ATOM 0 HH12 ARG A 65 5.840 5.577 1.055 1.00 1.79 H new ATOM 0 HH21 ARG A 65 7.684 7.005 3.711 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.143 6.990 2.846 1.00 2.98 H new ATOM 889 N TYR A 66 13.212 1.402 3.330 1.00 0.82 N ATOM 890 CA TYR A 66 13.575 1.414 4.744 1.00 0.96 C ATOM 891 C TYR A 66 15.034 1.023 4.960 1.00 1.07 C ATOM 892 O TYR A 66 15.439 0.697 6.075 1.00 1.35 O ATOM 893 CB TYR A 66 12.649 0.494 5.544 1.00 1.04 C ATOM 894 CG TYR A 66 11.255 1.054 5.712 1.00 1.07 C ATOM 895 CD1 TYR A 66 10.295 0.918 4.713 1.00 1.59 C ATOM 896 CD2 TYR A 66 10.900 1.727 6.871 1.00 1.43 C ATOM 897 CE1 TYR A 66 9.025 1.440 4.870 1.00 1.71 C ATOM 898 CE2 TYR A 66 9.634 2.249 7.035 1.00 1.50 C ATOM 899 CZ TYR A 66 8.701 2.103 6.033 1.00 1.32 C ATOM 900 OH TYR A 66 7.440 2.625 6.197 1.00 1.50 O ATOM 0 H TYR A 66 12.888 0.500 2.980 1.00 0.82 H new ATOM 0 HA TYR A 66 13.454 2.436 5.103 1.00 0.96 H new ATOM 0 HB2 TYR A 66 12.588 -0.473 5.044 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.084 0.317 6.528 1.00 1.04 H new ATOM 0 HD1 TYR A 66 10.547 0.397 3.801 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.628 1.845 7.660 1.00 1.43 H new ATOM 0 HE1 TYR A 66 8.291 1.329 4.086 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.376 2.770 7.945 1.00 1.50 H new ATOM 0 HH TYR A 66 7.205 2.621 7.149 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.255 -2.507 -3.809 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.046 1.248 -2.308 1.00 0.42 ZN