USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=21 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 37 CYS SG : rot 144:sc= 2.78 USER MOD Set 1.2: A 40 CYS SG : rot -47:sc= -2.99! USER MOD Set 1.3: A 58 CYS SG : rot -138:sc= -0.269! USER MOD Set 1.4: A 61 CYS SG : rot 133:sc= -0.161 USER MOD Set 2.1: A 16 THR OG1 : rot 157:sc= 0.623 USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.422 USER MOD Set 3.1: A 10 CYS SG : rot -164:sc= 0.883 USER MOD Set 3.2: A 13 CYS SG : rot 130:sc= -0.18 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -3.88! C(o=-4.1!,f=-9.2!) USER MOD Set 3.4: A 34 CYS SG : rot 125:sc= -0.95 USER MOD Single : A 9 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0538) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.0021) USER MOD Single : A 24 GLN : amide:sc= -0.464 K(o=-0.46,f=-3.6!) USER MOD Single : A 25 CYS SG : rot -56:sc= -0.295 USER MOD Single : A 26 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.0027) USER MOD Single : A 29 SER OG : rot -132:sc= 1.17 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 98:sc= 1.29 USER MOD Single : A 36 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.22) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0357 USER MOD Single : A 48 THR OG1 : rot 171:sc= 0.976 USER MOD Single : A 52 HIS : no HD1:sc= -0.725 K(o=-0.73,f=-1.7) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot -170:sc= 1.26 USER MOD Single : A 59 LYS NZ :NH3+ -167:sc= -0.0272 (180deg=-0.167) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 15:sc= 0.931 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 8 -15.619 2.235 5.789 1.00 0.78 N ATOM 9 CA ALA A 8 -14.578 3.225 6.017 1.00 0.71 C ATOM 10 C ALA A 8 -14.099 3.782 4.686 1.00 0.62 C ATOM 11 O ALA A 8 -14.782 3.649 3.669 1.00 0.61 O ATOM 12 CB ALA A 8 -13.420 2.596 6.778 1.00 0.79 C ATOM 0 HA ALA A 8 -14.983 4.042 6.615 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -12.645 3.344 6.944 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -13.776 2.222 7.738 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.009 1.770 6.197 1.00 0.79 H new ATOM 18 N LYS A 9 -12.928 4.396 4.688 1.00 0.61 N ATOM 19 CA LYS A 9 -12.330 4.884 3.468 1.00 0.57 C ATOM 20 C LYS A 9 -10.941 4.307 3.351 1.00 0.52 C ATOM 21 O LYS A 9 -10.246 4.124 4.349 1.00 0.59 O ATOM 22 CB LYS A 9 -12.289 6.417 3.404 1.00 0.68 C ATOM 23 CG LYS A 9 -11.630 7.086 4.597 1.00 1.33 C ATOM 24 CD LYS A 9 -11.314 8.549 4.308 1.00 1.76 C ATOM 25 CE LYS A 9 -12.537 9.332 3.841 1.00 1.79 C ATOM 26 NZ LYS A 9 -13.653 9.270 4.826 1.00 2.42 N ATOM 0 H LYS A 9 -12.374 4.566 5.528 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.947 4.562 2.629 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.759 6.715 2.499 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.309 6.790 3.313 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.288 7.018 5.464 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.712 6.557 4.852 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -10.911 9.014 5.207 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.538 8.605 3.545 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -12.259 10.373 3.675 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -12.877 8.936 2.884 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -14.424 9.896 4.517 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -14.005 8.294 4.891 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -13.310 9.577 5.759 1.00 2.42 H new ATOM 40 N CYS A 10 -10.573 3.999 2.132 1.00 0.45 N ATOM 41 CA CYS A 10 -9.338 3.313 1.843 1.00 0.43 C ATOM 42 C CYS A 10 -8.127 4.118 2.288 1.00 0.55 C ATOM 43 O CYS A 10 -8.082 5.337 2.160 1.00 0.63 O ATOM 44 CB CYS A 10 -9.289 3.063 0.346 1.00 0.39 C ATOM 45 SG CYS A 10 -7.983 1.944 -0.240 1.00 0.42 S ATOM 0 H CYS A 10 -11.127 4.219 1.305 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.307 2.373 2.394 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.252 2.658 0.035 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.169 4.022 -0.157 1.00 0.39 H new ATOM 0 HG CYS A 10 -7.846 2.073 -1.526 1.00 0.42 H new ATOM 50 N GLY A 11 -7.162 3.414 2.844 1.00 0.61 N ATOM 51 CA GLY A 11 -5.873 4.014 3.124 1.00 0.74 C ATOM 52 C GLY A 11 -5.055 4.244 1.862 1.00 0.76 C ATOM 53 O GLY A 11 -3.970 4.821 1.918 1.00 0.91 O ATOM 0 H GLY A 11 -7.244 2.433 3.109 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.021 4.965 3.636 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.315 3.370 3.803 1.00 0.74 H new ATOM 57 N ALA A 12 -5.578 3.792 0.725 1.00 0.67 N ATOM 58 CA ALA A 12 -4.910 3.983 -0.557 1.00 0.75 C ATOM 59 C ALA A 12 -5.764 4.823 -1.502 1.00 0.75 C ATOM 60 O ALA A 12 -5.250 5.448 -2.429 1.00 0.94 O ATOM 61 CB ALA A 12 -4.591 2.640 -1.198 1.00 0.74 C ATOM 0 H ALA A 12 -6.464 3.290 0.667 1.00 0.67 H new ATOM 0 HA ALA A 12 -3.978 4.517 -0.371 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.093 2.802 -2.154 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -3.936 2.069 -0.540 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -5.515 2.086 -1.360 1.00 0.74 H new ATOM 67 N CYS A 13 -7.073 4.812 -1.277 1.00 0.60 N ATOM 68 CA CYS A 13 -8.011 5.586 -2.086 1.00 0.62 C ATOM 69 C CYS A 13 -8.645 6.700 -1.259 1.00 0.65 C ATOM 70 O CYS A 13 -8.506 6.744 -0.041 1.00 0.77 O ATOM 71 CB CYS A 13 -9.153 4.692 -2.598 1.00 0.64 C ATOM 72 SG CYS A 13 -8.663 3.282 -3.636 1.00 0.57 S ATOM 0 H CYS A 13 -7.513 4.270 -0.533 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.447 6.002 -2.920 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -9.701 4.310 -1.737 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -9.845 5.312 -3.167 1.00 0.64 H new ATOM 0 HG CYS A 13 -9.231 2.199 -3.193 1.00 0.57 H new ATOM 77 N GLU A 14 -9.339 7.604 -1.934 1.00 0.67 N ATOM 78 CA GLU A 14 -10.327 8.443 -1.270 1.00 0.72 C ATOM 79 C GLU A 14 -11.686 7.775 -1.438 1.00 0.67 C ATOM 80 O GLU A 14 -12.729 8.305 -1.048 1.00 0.79 O ATOM 81 CB GLU A 14 -10.369 9.868 -1.836 1.00 0.86 C ATOM 82 CG GLU A 14 -9.215 10.766 -1.402 1.00 1.40 C ATOM 83 CD GLU A 14 -7.867 10.317 -1.926 1.00 2.08 C ATOM 84 OE1 GLU A 14 -7.670 10.329 -3.160 1.00 2.67 O ATOM 85 OE2 GLU A 14 -6.989 9.985 -1.104 1.00 2.73 O ATOM 0 H GLU A 14 -9.238 7.775 -2.934 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.056 8.539 -0.219 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.376 9.811 -2.924 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.307 10.335 -1.535 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -9.408 11.783 -1.744 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -9.180 10.798 -0.313 1.00 1.40 H new ATOM 92 N LYS A 15 -11.639 6.600 -2.051 1.00 0.58 N ATOM 93 CA LYS A 15 -12.810 5.776 -2.282 1.00 0.57 C ATOM 94 C LYS A 15 -13.166 5.020 -1.008 1.00 0.51 C ATOM 95 O LYS A 15 -12.329 4.845 -0.117 1.00 0.56 O ATOM 96 CB LYS A 15 -12.530 4.795 -3.423 1.00 0.59 C ATOM 97 CG LYS A 15 -12.050 5.474 -4.697 1.00 0.72 C ATOM 98 CD LYS A 15 -11.536 4.462 -5.712 1.00 1.27 C ATOM 99 CE LYS A 15 -10.931 5.156 -6.919 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.390 4.194 -7.916 1.00 2.39 N ATOM 0 H LYS A 15 -10.774 6.190 -2.405 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.652 6.409 -2.560 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -11.779 4.075 -3.098 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -13.438 4.232 -3.640 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -12.868 6.046 -5.135 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.258 6.183 -4.456 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -10.788 3.821 -5.244 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -12.354 3.816 -6.032 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -11.689 5.779 -7.394 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -10.132 5.821 -6.590 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -9.988 4.717 -8.720 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -9.647 3.616 -7.473 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -11.155 3.576 -8.253 1.00 2.39 H new ATOM 114 N THR A 16 -14.403 4.581 -0.925 1.00 0.51 N ATOM 115 CA THR A 16 -14.902 3.935 0.270 1.00 0.52 C ATOM 116 C THR A 16 -14.555 2.452 0.327 1.00 0.44 C ATOM 117 O THR A 16 -14.591 1.749 -0.682 1.00 0.43 O ATOM 118 CB THR A 16 -16.422 4.089 0.363 1.00 0.63 C ATOM 119 OG1 THR A 16 -16.978 4.269 -0.951 1.00 1.00 O ATOM 120 CG2 THR A 16 -16.805 5.261 1.252 1.00 1.09 C ATOM 0 H THR A 16 -15.087 4.661 -1.678 1.00 0.51 H new ATOM 0 HA THR A 16 -14.415 4.428 1.112 1.00 0.52 H new ATOM 0 HB THR A 16 -16.827 3.180 0.808 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.919 3.997 -0.948 1.00 1.00 H new ATOM 0 HG21 THR A 16 -17.891 5.344 1.297 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.411 5.100 2.256 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.388 6.181 0.841 1.00 1.09 H new ATOM 128 N VAL A 17 -14.228 1.987 1.520 1.00 0.44 N ATOM 129 CA VAL A 17 -13.978 0.576 1.758 1.00 0.41 C ATOM 130 C VAL A 17 -15.158 -0.037 2.491 1.00 0.45 C ATOM 131 O VAL A 17 -15.518 0.404 3.585 1.00 0.53 O ATOM 132 CB VAL A 17 -12.697 0.356 2.588 1.00 0.41 C ATOM 133 CG1 VAL A 17 -12.606 -1.077 3.087 1.00 0.46 C ATOM 134 CG2 VAL A 17 -11.474 0.694 1.770 1.00 0.45 C ATOM 0 H VAL A 17 -14.129 2.574 2.348 1.00 0.44 H new ATOM 0 HA VAL A 17 -13.844 0.095 0.789 1.00 0.41 H new ATOM 0 HB VAL A 17 -12.742 1.018 3.452 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -11.693 -1.202 3.669 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.469 -1.299 3.714 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -12.590 -1.758 2.236 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -10.579 0.533 2.371 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -11.439 0.055 0.888 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -11.521 1.738 1.460 1.00 0.45 H new ATOM 144 N TYR A 18 -15.770 -1.038 1.886 1.00 0.47 N ATOM 145 CA TYR A 18 -16.890 -1.720 2.506 1.00 0.56 C ATOM 146 C TYR A 18 -16.489 -3.138 2.848 1.00 0.58 C ATOM 147 O TYR A 18 -15.430 -3.597 2.421 1.00 0.60 O ATOM 148 CB TYR A 18 -18.107 -1.742 1.577 1.00 0.66 C ATOM 149 CG TYR A 18 -18.537 -0.378 1.088 1.00 0.76 C ATOM 150 CD1 TYR A 18 -18.684 0.688 1.968 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.798 -0.159 -0.259 1.00 1.28 C ATOM 152 CE1 TYR A 18 -19.075 1.933 1.517 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.191 1.083 -0.715 1.00 1.41 C ATOM 154 CZ TYR A 18 -19.327 2.125 0.175 1.00 1.14 C ATOM 155 OH TYR A 18 -19.720 3.366 -0.278 1.00 1.36 O ATOM 0 H TYR A 18 -15.511 -1.396 0.967 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.162 -1.180 3.413 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -17.881 -2.370 0.715 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -18.942 -2.208 2.101 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -18.489 0.540 3.020 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.692 -0.973 -0.960 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -19.183 2.753 2.212 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -19.391 1.237 -1.765 1.00 1.41 H new ATOM 0 HH TYR A 18 -19.856 3.332 -1.248 1.00 1.36 H new ATOM 165 N HIS A 19 -17.338 -3.838 3.594 1.00 0.68 N ATOM 166 CA HIS A 19 -17.106 -5.248 3.911 1.00 0.77 C ATOM 167 C HIS A 19 -16.994 -6.088 2.634 1.00 0.74 C ATOM 168 O HIS A 19 -16.539 -7.229 2.667 1.00 0.84 O ATOM 169 CB HIS A 19 -18.218 -5.792 4.829 1.00 0.96 C ATOM 170 CG HIS A 19 -19.595 -5.811 4.222 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.569 -6.704 4.609 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.167 -5.031 3.272 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.673 -6.476 3.922 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.455 -5.466 3.105 1.00 2.37 N ATOM 0 H HIS A 19 -18.195 -3.454 3.992 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.158 -5.321 4.444 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -17.956 -6.807 5.129 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.246 -5.189 5.736 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.694 -4.216 2.744 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.599 -7.025 4.014 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.134 -5.072 2.454 1.00 2.37 H new ATOM 183 N ALA A 20 -17.406 -5.495 1.515 1.00 0.68 N ATOM 184 CA ALA A 20 -17.295 -6.116 0.203 1.00 0.76 C ATOM 185 C ALA A 20 -15.862 -6.545 -0.084 1.00 0.67 C ATOM 186 O ALA A 20 -15.606 -7.690 -0.460 1.00 0.86 O ATOM 187 CB ALA A 20 -17.764 -5.133 -0.860 1.00 0.86 C ATOM 0 H ALA A 20 -17.828 -4.566 1.496 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.922 -7.007 0.187 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.682 -5.595 -1.844 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -18.803 -4.862 -0.672 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.143 -4.238 -0.827 1.00 0.86 H new ATOM 193 N GLU A 21 -14.927 -5.623 0.112 1.00 0.49 N ATOM 194 CA GLU A 21 -13.529 -5.897 -0.151 1.00 0.51 C ATOM 195 C GLU A 21 -12.645 -5.327 0.957 1.00 0.42 C ATOM 196 O GLU A 21 -11.596 -4.741 0.697 1.00 0.49 O ATOM 197 CB GLU A 21 -13.121 -5.339 -1.522 1.00 0.70 C ATOM 198 CG GLU A 21 -13.154 -3.823 -1.649 1.00 0.80 C ATOM 199 CD GLU A 21 -12.629 -3.367 -2.988 1.00 1.82 C ATOM 200 OE1 GLU A 21 -11.414 -3.515 -3.240 1.00 2.86 O ATOM 201 OE2 GLU A 21 -13.425 -2.840 -3.795 1.00 1.92 O ATOM 0 H GLU A 21 -15.117 -4.680 0.452 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.388 -6.978 -0.167 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.112 -5.683 -1.749 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -13.781 -5.764 -2.279 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.176 -3.468 -1.518 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.558 -3.377 -0.853 1.00 0.80 H new ATOM 208 N GLU A 22 -13.070 -5.511 2.197 1.00 0.38 N ATOM 209 CA GLU A 22 -12.321 -5.005 3.332 1.00 0.35 C ATOM 210 C GLU A 22 -11.348 -6.047 3.859 1.00 0.37 C ATOM 211 O GLU A 22 -11.751 -7.129 4.289 1.00 0.49 O ATOM 212 CB GLU A 22 -13.251 -4.582 4.467 1.00 0.43 C ATOM 213 CG GLU A 22 -12.494 -4.110 5.696 1.00 0.47 C ATOM 214 CD GLU A 22 -13.388 -3.844 6.885 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.776 -4.809 7.570 1.00 1.28 O ATOM 216 OE2 GLU A 22 -13.724 -2.666 7.124 1.00 1.12 O ATOM 0 H GLU A 22 -13.928 -6.006 2.441 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.765 -4.137 2.979 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -13.904 -3.782 4.118 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.891 -5.421 4.739 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.753 -4.862 5.969 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -11.948 -3.199 5.450 1.00 0.47 H new ATOM 223 N ILE A 23 -10.072 -5.720 3.808 1.00 0.33 N ATOM 224 CA ILE A 23 -9.057 -6.501 4.484 1.00 0.35 C ATOM 225 C ILE A 23 -8.484 -5.686 5.633 1.00 0.37 C ATOM 226 O ILE A 23 -7.989 -4.573 5.433 1.00 0.41 O ATOM 227 CB ILE A 23 -7.917 -6.930 3.532 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.400 -8.018 2.570 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.724 -7.439 4.330 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.577 -8.130 1.307 1.00 0.83 C ATOM 0 H ILE A 23 -9.712 -4.912 3.301 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.528 -7.410 4.857 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.611 -6.059 2.952 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.387 -8.978 3.087 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.436 -7.816 2.300 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.929 -7.737 3.646 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.360 -6.648 4.986 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.027 -8.297 4.930 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.982 -8.922 0.678 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.610 -7.184 0.766 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.544 -8.364 1.565 1.00 0.83 H new ATOM 242 N GLN A 24 -8.581 -6.221 6.837 1.00 0.42 N ATOM 243 CA GLN A 24 -8.056 -5.540 8.004 1.00 0.47 C ATOM 244 C GLN A 24 -6.565 -5.824 8.126 1.00 0.46 C ATOM 245 O GLN A 24 -6.162 -6.902 8.560 1.00 0.54 O ATOM 246 CB GLN A 24 -8.782 -5.990 9.281 1.00 0.60 C ATOM 247 CG GLN A 24 -10.305 -5.967 9.188 1.00 0.82 C ATOM 248 CD GLN A 24 -10.868 -7.142 8.402 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.276 -8.221 8.375 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.010 -6.950 7.761 1.00 1.59 N ATOM 0 H GLN A 24 -9.017 -7.122 7.031 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.219 -4.469 7.884 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.462 -7.002 9.528 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.472 -5.348 10.105 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.726 -5.974 10.194 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.621 -5.036 8.717 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.473 -6.042 7.805 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.427 -7.710 7.223 1.00 1.59 H new ATOM 259 N CYS A 25 -5.747 -4.863 7.734 1.00 0.44 N ATOM 260 CA CYS A 25 -4.306 -5.047 7.756 1.00 0.48 C ATOM 261 C CYS A 25 -3.693 -4.302 8.932 1.00 0.50 C ATOM 262 O CYS A 25 -3.657 -3.068 8.945 1.00 0.57 O ATOM 263 CB CYS A 25 -3.683 -4.582 6.437 1.00 0.57 C ATOM 264 SG CYS A 25 -1.916 -4.939 6.281 1.00 0.92 S ATOM 0 H CYS A 25 -6.054 -3.950 7.398 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.096 -6.110 7.876 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.212 -5.058 5.611 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.835 -3.507 6.336 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.278 -4.421 7.289 1.00 0.92 H new ATOM 270 N ASN A 26 -3.270 -5.072 9.934 1.00 0.57 N ATOM 271 CA ASN A 26 -2.585 -4.562 11.131 1.00 0.68 C ATOM 272 C ASN A 26 -3.538 -3.806 12.063 1.00 0.76 C ATOM 273 O ASN A 26 -3.533 -4.029 13.274 1.00 1.38 O ATOM 274 CB ASN A 26 -1.384 -3.681 10.752 1.00 0.83 C ATOM 275 CG ASN A 26 -0.520 -3.333 11.952 1.00 1.26 C ATOM 276 OD1 ASN A 26 0.366 -4.095 12.335 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.747 -2.168 12.532 1.00 1.27 N ATOM 0 H ASN A 26 -3.394 -6.084 9.941 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.216 -5.430 11.677 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.777 -4.198 10.009 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.743 -2.763 10.287 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.178 -1.874 13.326 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -1.491 -1.562 12.186 1.00 1.27 H new ATOM 284 N GLY A 27 -4.349 -2.919 11.506 1.00 0.68 N ATOM 285 CA GLY A 27 -5.322 -2.200 12.307 1.00 0.78 C ATOM 286 C GLY A 27 -6.110 -1.183 11.505 1.00 0.67 C ATOM 287 O GLY A 27 -6.596 -0.193 12.055 1.00 0.97 O ATOM 0 H GLY A 27 -4.352 -2.683 10.514 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.012 -2.913 12.758 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.809 -1.693 13.124 1.00 0.78 H new ATOM 291 N ARG A 28 -6.231 -1.411 10.202 1.00 0.62 N ATOM 292 CA ARG A 28 -6.968 -0.497 9.344 1.00 0.57 C ATOM 293 C ARG A 28 -7.590 -1.246 8.169 1.00 0.47 C ATOM 294 O ARG A 28 -7.041 -2.242 7.694 1.00 0.47 O ATOM 295 CB ARG A 28 -6.046 0.621 8.853 1.00 0.70 C ATOM 296 CG ARG A 28 -6.769 1.720 8.089 1.00 1.31 C ATOM 297 CD ARG A 28 -5.912 2.965 7.967 1.00 1.76 C ATOM 298 NE ARG A 28 -5.571 3.512 9.279 1.00 2.35 N ATOM 299 CZ ARG A 28 -4.618 4.418 9.483 1.00 3.10 C ATOM 300 NH1 ARG A 28 -3.918 4.894 8.465 1.00 3.50 N ATOM 301 NH2 ARG A 28 -4.363 4.849 10.708 1.00 3.92 N ATOM 0 H ARG A 28 -5.830 -2.216 9.721 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.777 -0.049 9.921 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.536 1.062 9.710 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.277 0.190 8.211 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -7.034 1.360 7.095 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -7.701 1.966 8.598 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -4.998 2.727 7.422 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -6.443 3.718 7.385 1.00 1.76 H new ATOM 0 HE ARG A 28 -6.096 3.179 10.088 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -4.108 4.566 7.518 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -3.189 5.588 8.628 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -4.897 4.487 11.498 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -3.632 5.543 10.862 1.00 3.92 H new ATOM 315 N SER A 29 -8.750 -0.771 7.736 1.00 0.47 N ATOM 316 CA SER A 29 -9.468 -1.354 6.612 1.00 0.42 C ATOM 317 C SER A 29 -8.860 -0.911 5.282 1.00 0.38 C ATOM 318 O SER A 29 -8.677 0.283 5.040 1.00 0.47 O ATOM 319 CB SER A 29 -10.939 -0.943 6.678 1.00 0.49 C ATOM 320 OG SER A 29 -11.516 -1.305 7.922 1.00 0.72 O ATOM 0 H SER A 29 -9.220 0.031 8.156 1.00 0.47 H new ATOM 0 HA SER A 29 -9.388 -2.439 6.674 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.026 0.134 6.533 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.489 -1.419 5.866 1.00 0.49 H new ATOM 0 HG SER A 29 -12.372 -1.756 7.767 1.00 0.72 H new ATOM 326 N PHE A 30 -8.529 -1.880 4.442 1.00 0.33 N ATOM 327 CA PHE A 30 -8.002 -1.603 3.110 1.00 0.34 C ATOM 328 C PHE A 30 -8.759 -2.410 2.062 1.00 0.33 C ATOM 329 O PHE A 30 -9.334 -3.452 2.372 1.00 0.39 O ATOM 330 CB PHE A 30 -6.508 -1.939 3.038 1.00 0.39 C ATOM 331 CG PHE A 30 -5.654 -1.118 3.964 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.402 0.215 3.690 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.115 -1.677 5.110 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.622 0.977 4.538 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.335 -0.919 5.964 1.00 1.04 C ATOM 336 CZ PHE A 30 -4.062 0.390 5.670 1.00 0.54 C ATOM 0 H PHE A 30 -8.616 -2.873 4.659 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.134 -0.540 2.908 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.371 -2.994 3.273 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.162 -1.793 2.015 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.820 0.665 2.802 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.305 -2.715 5.339 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.448 2.021 4.325 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.940 -1.361 6.866 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.414 0.966 6.314 1.00 0.54 H new ATOM 346 N HIS A 31 -8.768 -1.911 0.828 1.00 0.30 N ATOM 347 CA HIS A 31 -9.411 -2.611 -0.285 1.00 0.30 C ATOM 348 C HIS A 31 -8.701 -3.913 -0.608 1.00 0.32 C ATOM 349 O HIS A 31 -7.493 -4.032 -0.439 1.00 0.36 O ATOM 350 CB HIS A 31 -9.418 -1.751 -1.555 1.00 0.34 C ATOM 351 CG HIS A 31 -10.512 -0.743 -1.610 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.371 0.437 -2.300 1.00 0.37 N ATOM 353 CD2 HIS A 31 -11.739 -0.785 -1.045 1.00 0.52 C ATOM 354 CE1 HIS A 31 -11.518 1.089 -2.125 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.371 0.379 -1.377 1.00 0.53 N ATOM 0 H HIS A 31 -8.337 -1.023 0.572 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.433 -2.816 0.033 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -8.461 -1.235 -1.635 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -9.500 -2.406 -2.422 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.143 -1.587 -0.445 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -11.733 2.065 -2.534 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.315 0.655 -1.106 1.00 0.53 H new ATOM 363 N LYS A 32 -9.469 -4.877 -1.090 1.00 0.37 N ATOM 364 CA LYS A 32 -8.917 -6.079 -1.689 1.00 0.45 C ATOM 365 C LYS A 32 -8.172 -5.688 -2.959 1.00 0.49 C ATOM 366 O LYS A 32 -7.182 -6.308 -3.342 1.00 0.59 O ATOM 367 CB LYS A 32 -10.049 -7.063 -2.008 1.00 0.59 C ATOM 368 CG LYS A 32 -9.597 -8.353 -2.671 1.00 0.88 C ATOM 369 CD LYS A 32 -10.789 -9.237 -2.994 1.00 1.14 C ATOM 370 CE LYS A 32 -10.374 -10.515 -3.704 1.00 1.79 C ATOM 371 NZ LYS A 32 -11.547 -11.382 -3.997 1.00 2.38 N ATOM 0 H LYS A 32 -10.488 -4.848 -1.077 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.227 -6.565 -0.999 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.571 -7.309 -1.083 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.770 -6.568 -2.659 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -9.049 -8.125 -3.585 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -8.911 -8.885 -2.012 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.314 -9.488 -2.073 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.490 -8.686 -3.620 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -9.863 -10.266 -4.634 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -9.662 -11.061 -3.085 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -11.228 -12.245 -4.482 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -12.020 -11.639 -3.107 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -12.214 -10.869 -4.608 1.00 2.38 H new ATOM 385 N THR A 33 -8.658 -4.623 -3.588 1.00 0.49 N ATOM 386 CA THR A 33 -8.029 -4.060 -4.773 1.00 0.60 C ATOM 387 C THR A 33 -6.803 -3.223 -4.387 1.00 0.58 C ATOM 388 O THR A 33 -6.052 -2.758 -5.248 1.00 0.78 O ATOM 389 CB THR A 33 -9.034 -3.174 -5.540 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.317 -3.819 -5.585 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.563 -2.899 -6.962 1.00 1.25 C ATOM 0 H THR A 33 -9.498 -4.128 -3.289 1.00 0.49 H new ATOM 0 HA THR A 33 -7.710 -4.883 -5.413 1.00 0.60 H new ATOM 0 HB THR A 33 -9.110 -2.224 -5.012 1.00 0.69 H new ATOM 0 HG1 THR A 33 -10.889 -3.459 -4.875 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.294 -2.273 -7.473 1.00 1.25 H new ATOM 0 HG22 THR A 33 -7.602 -2.386 -6.934 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.455 -3.842 -7.498 1.00 1.25 H new ATOM 399 N CYS A 34 -6.593 -3.048 -3.089 1.00 0.46 N ATOM 400 CA CYS A 34 -5.508 -2.214 -2.596 1.00 0.49 C ATOM 401 C CYS A 34 -4.716 -2.914 -1.500 1.00 0.51 C ATOM 402 O CYS A 34 -3.951 -2.278 -0.783 1.00 0.63 O ATOM 403 CB CYS A 34 -6.069 -0.891 -2.074 1.00 0.45 C ATOM 404 SG CYS A 34 -6.987 0.042 -3.338 1.00 0.58 S ATOM 0 H CYS A 34 -7.162 -3.474 -2.358 1.00 0.46 H new ATOM 0 HA CYS A 34 -4.827 -2.021 -3.425 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -6.727 -1.091 -1.228 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.249 -0.277 -1.702 1.00 0.45 H new ATOM 0 HG CYS A 34 -8.179 0.313 -2.897 1.00 0.58 H new ATOM 409 N PHE A 35 -4.889 -4.223 -1.374 1.00 0.48 N ATOM 410 CA PHE A 35 -4.145 -4.969 -0.373 1.00 0.50 C ATOM 411 C PHE A 35 -2.734 -5.226 -0.863 1.00 0.56 C ATOM 412 O PHE A 35 -1.834 -5.556 -0.091 1.00 1.05 O ATOM 413 CB PHE A 35 -4.832 -6.287 -0.022 1.00 0.48 C ATOM 414 CG PHE A 35 -4.133 -6.994 1.096 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.120 -6.467 2.377 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.513 -8.208 0.866 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.493 -7.142 3.406 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.891 -8.889 1.889 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.798 -8.251 3.174 1.00 0.43 C ATOM 0 H PHE A 35 -5.527 -4.781 -1.942 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.109 -4.366 0.535 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.867 -6.094 0.260 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.856 -6.931 -0.901 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.604 -5.521 2.573 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.516 -8.628 -0.129 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.569 -6.763 4.414 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.484 -9.877 1.730 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.168 -8.670 3.945 1.00 0.43 H new ATOM 429 N HIS A 36 -2.544 -5.066 -2.152 1.00 0.44 N ATOM 430 CA HIS A 36 -1.222 -5.173 -2.720 1.00 0.42 C ATOM 431 C HIS A 36 -0.513 -3.832 -2.607 1.00 0.39 C ATOM 432 O HIS A 36 -1.156 -2.821 -2.344 1.00 0.52 O ATOM 433 CB HIS A 36 -1.256 -5.693 -4.163 1.00 0.60 C ATOM 434 CG HIS A 36 -2.256 -5.039 -5.058 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.488 -5.589 -5.323 1.00 0.83 N ATOM 436 CD2 HIS A 36 -2.191 -3.898 -5.783 1.00 0.88 C ATOM 437 CE1 HIS A 36 -4.139 -4.823 -6.173 1.00 1.11 C ATOM 438 NE2 HIS A 36 -3.374 -3.786 -6.468 1.00 1.15 N ATOM 0 H HIS A 36 -3.284 -4.862 -2.823 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.656 -5.912 -2.154 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.265 -5.566 -4.600 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.460 -6.764 -4.140 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -1.363 -3.206 -5.816 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -5.129 -5.010 -6.563 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -3.623 -3.026 -7.102 1.00 1.15 H new ATOM 447 N CYS A 37 0.790 -3.840 -2.846 1.00 0.34 N ATOM 448 CA CYS A 37 1.686 -2.762 -2.428 1.00 0.37 C ATOM 449 C CYS A 37 1.132 -1.367 -2.706 1.00 0.45 C ATOM 450 O CYS A 37 0.642 -1.073 -3.799 1.00 0.49 O ATOM 451 CB CYS A 37 3.036 -2.932 -3.114 1.00 0.37 C ATOM 452 SG CYS A 37 4.342 -1.834 -2.490 1.00 0.76 S ATOM 0 H CYS A 37 1.262 -4.598 -3.339 1.00 0.34 H new ATOM 0 HA CYS A 37 1.792 -2.839 -1.346 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.361 -3.966 -2.997 1.00 0.37 H new ATOM 0 HB3 CYS A 37 2.911 -2.756 -4.182 1.00 0.37 H new ATOM 0 HG CYS A 37 5.480 -2.462 -2.505 1.00 0.76 H new ATOM 457 N MET A 38 1.223 -0.517 -1.694 1.00 0.50 N ATOM 458 CA MET A 38 0.767 0.861 -1.794 1.00 0.59 C ATOM 459 C MET A 38 1.725 1.684 -2.646 1.00 0.62 C ATOM 460 O MET A 38 1.368 2.751 -3.141 1.00 0.75 O ATOM 461 CB MET A 38 0.667 1.488 -0.403 1.00 0.71 C ATOM 462 CG MET A 38 -0.265 0.753 0.542 1.00 0.68 C ATOM 463 SD MET A 38 -1.985 0.803 0.009 1.00 1.22 S ATOM 464 CE MET A 38 -2.747 -0.213 1.270 1.00 0.92 C ATOM 0 H MET A 38 1.613 -0.762 -0.784 1.00 0.50 H new ATOM 0 HA MET A 38 -0.216 0.857 -2.264 1.00 0.59 H new ATOM 0 HB2 MET A 38 1.662 1.524 0.040 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.326 2.518 -0.504 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.055 -0.286 0.625 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.185 1.191 1.537 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.819 -0.282 1.083 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.309 -1.211 1.247 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.578 0.235 2.249 1.00 0.92 H new ATOM 474 N ALA A 39 2.947 1.185 -2.810 1.00 0.58 N ATOM 475 CA ALA A 39 3.983 1.933 -3.505 1.00 0.68 C ATOM 476 C ALA A 39 4.108 1.512 -4.963 1.00 0.70 C ATOM 477 O ALA A 39 4.054 2.354 -5.863 1.00 0.91 O ATOM 478 CB ALA A 39 5.315 1.777 -2.786 1.00 0.69 C ATOM 0 H ALA A 39 3.241 0.269 -2.471 1.00 0.58 H new ATOM 0 HA ALA A 39 3.694 2.984 -3.497 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.083 2.341 -3.316 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.225 2.154 -1.767 1.00 0.69 H new ATOM 0 HB3 ALA A 39 5.593 0.723 -2.759 1.00 0.69 H new ATOM 484 N CYS A 40 4.276 0.218 -5.210 1.00 0.62 N ATOM 485 CA CYS A 40 4.491 -0.253 -6.574 1.00 0.68 C ATOM 486 C CYS A 40 3.335 -1.135 -7.047 1.00 0.75 C ATOM 487 O CYS A 40 3.344 -1.639 -8.174 1.00 1.38 O ATOM 488 CB CYS A 40 5.817 -1.012 -6.671 1.00 0.67 C ATOM 489 SG CYS A 40 5.838 -2.611 -5.798 1.00 0.71 S ATOM 0 H CYS A 40 4.268 -0.513 -4.498 1.00 0.62 H new ATOM 0 HA CYS A 40 4.534 0.618 -7.227 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.047 -1.184 -7.723 1.00 0.67 H new ATOM 0 HB3 CYS A 40 6.611 -0.383 -6.270 1.00 0.67 H new ATOM 0 HG CYS A 40 5.333 -2.463 -4.609 1.00 0.71 H new ATOM 494 N ARG A 41 2.350 -1.312 -6.168 1.00 0.60 N ATOM 495 CA ARG A 41 1.175 -2.140 -6.445 1.00 0.61 C ATOM 496 C ARG A 41 1.565 -3.600 -6.685 1.00 0.53 C ATOM 497 O ARG A 41 0.818 -4.361 -7.309 1.00 0.68 O ATOM 498 CB ARG A 41 0.368 -1.586 -7.627 1.00 0.78 C ATOM 499 CG ARG A 41 -0.305 -0.247 -7.343 1.00 1.14 C ATOM 500 CD ARG A 41 -1.340 -0.356 -6.226 1.00 1.17 C ATOM 501 NE ARG A 41 -2.042 0.908 -5.999 1.00 1.62 N ATOM 502 CZ ARG A 41 -3.095 1.053 -5.192 1.00 1.99 C ATOM 503 NH1 ARG A 41 -3.550 0.026 -4.486 1.00 2.00 N ATOM 504 NH2 ARG A 41 -3.685 2.234 -5.082 1.00 2.78 N ATOM 0 H ARG A 41 2.343 -0.885 -5.242 1.00 0.60 H new ATOM 0 HA ARG A 41 0.538 -2.107 -5.561 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.030 -1.474 -8.485 1.00 0.78 H new ATOM 0 HB3 ARG A 41 -0.395 -2.313 -7.906 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.451 0.488 -7.067 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.787 0.117 -8.250 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -2.063 -1.132 -6.477 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -0.847 -0.667 -5.305 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.703 1.735 -6.491 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -3.094 -0.884 -4.557 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -4.355 0.146 -3.872 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -3.334 3.031 -5.614 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -4.490 2.347 -4.466 1.00 2.78 H new ATOM 518 N LYS A 42 2.742 -3.971 -6.185 1.00 0.43 N ATOM 519 CA LYS A 42 3.196 -5.361 -6.177 1.00 0.42 C ATOM 520 C LYS A 42 2.139 -6.248 -5.536 1.00 0.36 C ATOM 521 O LYS A 42 1.597 -5.901 -4.494 1.00 0.35 O ATOM 522 CB LYS A 42 4.494 -5.473 -5.374 1.00 0.46 C ATOM 523 CG LYS A 42 5.081 -6.871 -5.323 1.00 0.51 C ATOM 524 CD LYS A 42 5.732 -7.248 -6.639 1.00 1.00 C ATOM 525 CE LYS A 42 6.429 -8.591 -6.550 1.00 1.15 C ATOM 526 NZ LYS A 42 7.290 -8.834 -7.732 1.00 1.80 N ATOM 0 H LYS A 42 3.408 -3.317 -5.774 1.00 0.43 H new ATOM 0 HA LYS A 42 3.368 -5.683 -7.204 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.233 -4.797 -5.805 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.307 -5.133 -4.355 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.818 -6.928 -4.522 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.295 -7.588 -5.086 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.976 -7.281 -7.424 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.453 -6.481 -6.922 1.00 1.00 H new ATOM 0 HE2 LYS A 42 7.034 -8.629 -5.644 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.685 -9.384 -6.471 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 7.752 -9.761 -7.640 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.708 -8.821 -8.594 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 8.014 -8.090 -7.793 1.00 1.80 H new ATOM 540 N ALA A 43 1.842 -7.377 -6.158 1.00 0.41 N ATOM 541 CA ALA A 43 0.851 -8.300 -5.619 1.00 0.42 C ATOM 542 C ALA A 43 1.326 -8.900 -4.298 1.00 0.39 C ATOM 543 O ALA A 43 2.234 -9.733 -4.272 1.00 0.54 O ATOM 544 CB ALA A 43 0.545 -9.400 -6.627 1.00 0.53 C ATOM 0 H ALA A 43 2.270 -7.678 -7.034 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.065 -7.741 -5.426 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.197 -10.081 -6.209 1.00 0.53 H new ATOM 0 HB2 ALA A 43 0.155 -8.956 -7.543 1.00 0.53 H new ATOM 0 HB3 ALA A 43 1.458 -9.952 -6.852 1.00 0.53 H new ATOM 550 N LEU A 44 0.724 -8.450 -3.201 1.00 0.35 N ATOM 551 CA LEU A 44 1.042 -8.978 -1.882 1.00 0.34 C ATOM 552 C LEU A 44 0.101 -10.105 -1.512 1.00 0.41 C ATOM 553 O LEU A 44 -1.105 -10.025 -1.744 1.00 0.47 O ATOM 554 CB LEU A 44 0.958 -7.904 -0.791 1.00 0.31 C ATOM 555 CG LEU A 44 2.245 -7.125 -0.509 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.424 -8.068 -0.346 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.530 -6.129 -1.603 1.00 0.27 C ATOM 0 H LEU A 44 0.012 -7.719 -3.202 1.00 0.35 H new ATOM 0 HA LEU A 44 2.067 -9.343 -1.939 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.181 -7.192 -1.070 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.636 -8.381 0.135 1.00 0.31 H new ATOM 0 HG LEU A 44 2.100 -6.580 0.424 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.327 -7.491 -0.146 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.235 -8.746 0.486 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.557 -8.645 -1.261 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.450 -5.591 -1.375 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.642 -6.653 -2.552 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.704 -5.421 -1.675 1.00 0.27 H new ATOM 569 N ASP A 45 0.668 -11.144 -0.935 1.00 0.47 N ATOM 570 CA ASP A 45 -0.105 -12.237 -0.389 1.00 0.57 C ATOM 571 C ASP A 45 -0.044 -12.139 1.132 1.00 0.55 C ATOM 572 O ASP A 45 0.683 -11.292 1.657 1.00 0.54 O ATOM 573 CB ASP A 45 0.452 -13.579 -0.878 1.00 0.71 C ATOM 574 CG ASP A 45 -0.460 -14.746 -0.561 1.00 1.35 C ATOM 575 OD1 ASP A 45 -1.379 -15.022 -1.358 1.00 1.65 O ATOM 576 OD2 ASP A 45 -0.267 -15.386 0.492 1.00 2.17 O ATOM 0 H ASP A 45 1.677 -11.253 -0.832 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.141 -12.176 -0.721 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.610 -13.530 -1.955 1.00 0.71 H new ATOM 0 HB3 ASP A 45 1.426 -13.751 -0.420 1.00 0.71 H new ATOM 581 N SER A 46 -0.776 -12.983 1.839 1.00 0.66 N ATOM 582 CA SER A 46 -0.825 -12.917 3.294 1.00 0.71 C ATOM 583 C SER A 46 0.572 -13.053 3.906 1.00 0.65 C ATOM 584 O SER A 46 0.894 -12.404 4.902 1.00 0.73 O ATOM 585 CB SER A 46 -1.738 -14.021 3.822 1.00 0.90 C ATOM 586 OG SER A 46 -3.013 -13.955 3.204 1.00 1.58 O ATOM 0 H SER A 46 -1.346 -13.724 1.431 1.00 0.66 H new ATOM 0 HA SER A 46 -1.220 -11.943 3.581 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.286 -14.995 3.633 1.00 0.90 H new ATOM 0 HB3 SER A 46 -1.846 -13.925 4.902 1.00 0.90 H new ATOM 0 HG SER A 46 -3.583 -14.671 3.554 1.00 1.58 H new ATOM 592 N THR A 47 1.405 -13.871 3.283 1.00 0.63 N ATOM 593 CA THR A 47 2.716 -14.189 3.827 1.00 0.71 C ATOM 594 C THR A 47 3.779 -13.139 3.485 1.00 0.63 C ATOM 595 O THR A 47 4.818 -13.066 4.144 1.00 0.85 O ATOM 596 CB THR A 47 3.188 -15.555 3.302 1.00 0.89 C ATOM 597 OG1 THR A 47 2.978 -15.624 1.882 1.00 1.60 O ATOM 598 CG2 THR A 47 2.447 -16.691 3.989 1.00 1.71 C ATOM 0 H THR A 47 1.195 -14.329 2.396 1.00 0.63 H new ATOM 0 HA THR A 47 2.601 -14.207 4.911 1.00 0.71 H new ATOM 0 HB THR A 47 4.250 -15.660 3.522 1.00 0.89 H new ATOM 0 HG1 THR A 47 3.281 -16.494 1.548 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.801 -17.645 3.598 1.00 1.71 H new ATOM 0 HG22 THR A 47 2.630 -16.648 5.063 1.00 1.71 H new ATOM 0 HG23 THR A 47 1.378 -16.595 3.799 1.00 1.71 H new ATOM 606 N THR A 48 3.530 -12.328 2.465 1.00 0.46 N ATOM 607 CA THR A 48 4.576 -11.459 1.938 1.00 0.43 C ATOM 608 C THR A 48 4.438 -10.004 2.383 1.00 0.33 C ATOM 609 O THR A 48 5.432 -9.278 2.439 1.00 0.36 O ATOM 610 CB THR A 48 4.612 -11.513 0.399 1.00 0.50 C ATOM 611 OG1 THR A 48 3.311 -11.229 -0.131 1.00 0.51 O ATOM 612 CG2 THR A 48 5.075 -12.879 -0.084 1.00 0.66 C ATOM 0 H THR A 48 2.629 -12.253 1.992 1.00 0.46 H new ATOM 0 HA THR A 48 5.510 -11.842 2.350 1.00 0.43 H new ATOM 0 HB THR A 48 5.320 -10.762 0.047 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.370 -11.122 -1.103 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.092 -12.893 -1.174 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.076 -13.080 0.297 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.389 -13.645 0.278 1.00 0.66 H new ATOM 620 N VAL A 49 3.219 -9.572 2.698 1.00 0.33 N ATOM 621 CA VAL A 49 2.975 -8.162 3.006 1.00 0.30 C ATOM 622 C VAL A 49 3.712 -7.711 4.263 1.00 0.30 C ATOM 623 O VAL A 49 3.626 -8.341 5.320 1.00 0.36 O ATOM 624 CB VAL A 49 1.466 -7.837 3.129 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.732 -8.898 3.934 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.256 -6.470 3.762 1.00 0.51 C ATOM 0 H VAL A 49 2.393 -10.168 2.747 1.00 0.33 H new ATOM 0 HA VAL A 49 3.372 -7.603 2.159 1.00 0.30 H new ATOM 0 HB VAL A 49 1.054 -7.827 2.120 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.324 -8.638 4.000 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.838 -9.865 3.443 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.156 -8.952 4.937 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.188 -6.264 3.838 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.699 -6.458 4.758 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.730 -5.707 3.145 1.00 0.51 H new ATOM 636 N ALA A 50 4.459 -6.625 4.115 1.00 0.29 N ATOM 637 CA ALA A 50 5.153 -6.007 5.227 1.00 0.34 C ATOM 638 C ALA A 50 4.372 -4.801 5.718 1.00 0.34 C ATOM 639 O ALA A 50 4.303 -3.772 5.043 1.00 0.36 O ATOM 640 CB ALA A 50 6.557 -5.592 4.815 1.00 0.38 C ATOM 0 H ALA A 50 4.598 -6.152 3.222 1.00 0.29 H new ATOM 0 HA ALA A 50 5.232 -6.733 6.037 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.063 -5.130 5.662 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.116 -6.470 4.493 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.499 -4.878 3.994 1.00 0.38 H new ATOM 646 N ALA A 51 3.773 -4.936 6.884 1.00 0.39 N ATOM 647 CA ALA A 51 3.005 -3.858 7.469 1.00 0.42 C ATOM 648 C ALA A 51 3.763 -3.223 8.625 1.00 0.48 C ATOM 649 O ALA A 51 4.482 -3.901 9.362 1.00 0.68 O ATOM 650 CB ALA A 51 1.650 -4.366 7.932 1.00 0.54 C ATOM 0 H ALA A 51 3.804 -5.786 7.447 1.00 0.39 H new ATOM 0 HA ALA A 51 2.847 -3.095 6.707 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.084 -3.544 8.370 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.103 -4.771 7.081 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.790 -5.148 8.678 1.00 0.54 H new ATOM 656 N HIS A 52 3.605 -1.920 8.764 1.00 0.56 N ATOM 657 CA HIS A 52 4.244 -1.173 9.832 1.00 0.64 C ATOM 658 C HIS A 52 3.278 -0.129 10.388 1.00 0.68 C ATOM 659 O HIS A 52 3.194 0.989 9.869 1.00 0.71 O ATOM 660 CB HIS A 52 5.535 -0.506 9.331 1.00 0.74 C ATOM 661 CG HIS A 52 6.257 0.289 10.381 1.00 0.93 C ATOM 662 ND1 HIS A 52 7.316 -0.202 11.108 1.00 1.45 N ATOM 663 CD2 HIS A 52 6.061 1.555 10.821 1.00 1.28 C ATOM 664 CE1 HIS A 52 7.735 0.722 11.951 1.00 1.49 C ATOM 665 NE2 HIS A 52 6.989 1.803 11.802 1.00 1.32 N ATOM 0 H HIS A 52 3.032 -1.350 8.142 1.00 0.56 H new ATOM 0 HA HIS A 52 4.511 -1.864 10.632 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.205 -1.276 8.948 1.00 0.74 H new ATOM 0 HB3 HIS A 52 5.292 0.150 8.495 1.00 0.74 H new ATOM 0 HD2 HIS A 52 5.310 2.245 10.465 1.00 1.28 H new ATOM 0 HE1 HIS A 52 8.553 0.613 12.648 1.00 1.49 H new ATOM 0 HE2 HIS A 52 7.086 2.673 12.326 1.00 1.32 H new ATOM 674 N GLU A 53 2.545 -0.522 11.427 1.00 0.82 N ATOM 675 CA GLU A 53 1.622 0.360 12.152 1.00 0.97 C ATOM 676 C GLU A 53 0.440 0.826 11.288 1.00 0.94 C ATOM 677 O GLU A 53 -0.699 0.424 11.521 1.00 1.26 O ATOM 678 CB GLU A 53 2.384 1.548 12.750 1.00 1.10 C ATOM 679 CG GLU A 53 3.419 1.123 13.783 1.00 1.47 C ATOM 680 CD GLU A 53 4.234 2.278 14.330 1.00 1.74 C ATOM 681 OE1 GLU A 53 3.753 2.970 15.249 1.00 2.26 O ATOM 682 OE2 GLU A 53 5.377 2.479 13.861 1.00 2.36 O ATOM 0 H GLU A 53 2.573 -1.472 11.797 1.00 0.82 H new ATOM 0 HA GLU A 53 1.187 -0.222 12.964 1.00 0.97 H new ATOM 0 HB2 GLU A 53 2.880 2.096 11.949 1.00 1.10 H new ATOM 0 HB3 GLU A 53 1.674 2.233 13.214 1.00 1.10 H new ATOM 0 HG2 GLU A 53 2.913 0.622 14.608 1.00 1.47 H new ATOM 0 HG3 GLU A 53 4.093 0.394 13.333 1.00 1.47 H new ATOM 689 N SER A 54 0.696 1.670 10.302 1.00 0.83 N ATOM 690 CA SER A 54 -0.372 2.172 9.446 1.00 0.94 C ATOM 691 C SER A 54 0.011 2.075 7.971 1.00 0.85 C ATOM 692 O SER A 54 -0.702 2.568 7.097 1.00 1.06 O ATOM 693 CB SER A 54 -0.705 3.615 9.825 1.00 1.17 C ATOM 694 OG SER A 54 -1.067 3.709 11.195 1.00 1.85 O ATOM 0 H SER A 54 1.626 2.021 10.074 1.00 0.83 H new ATOM 0 HA SER A 54 -1.256 1.553 9.597 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.155 4.255 9.627 1.00 1.17 H new ATOM 0 HB3 SER A 54 -1.523 3.979 9.203 1.00 1.17 H new ATOM 0 HG SER A 54 -1.274 4.641 11.415 1.00 1.85 H new ATOM 700 N GLU A 55 1.131 1.422 7.696 1.00 0.70 N ATOM 701 CA GLU A 55 1.604 1.263 6.328 1.00 0.72 C ATOM 702 C GLU A 55 1.682 -0.215 5.956 1.00 0.62 C ATOM 703 O GLU A 55 1.860 -1.065 6.821 1.00 0.87 O ATOM 704 CB GLU A 55 2.981 1.911 6.161 1.00 0.88 C ATOM 705 CG GLU A 55 2.995 3.410 6.416 1.00 1.09 C ATOM 706 CD GLU A 55 4.359 4.025 6.169 1.00 1.79 C ATOM 707 OE1 GLU A 55 5.192 4.041 7.105 1.00 2.50 O ATOM 708 OE2 GLU A 55 4.605 4.506 5.044 1.00 2.34 O ATOM 0 H GLU A 55 1.729 0.994 8.402 1.00 0.70 H new ATOM 0 HA GLU A 55 0.895 1.757 5.663 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.682 1.430 6.843 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.340 1.722 5.149 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.260 3.892 5.772 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.693 3.604 7.445 1.00 1.09 H new ATOM 715 N ILE A 56 1.533 -0.509 4.669 1.00 0.51 N ATOM 716 CA ILE A 56 1.652 -1.874 4.152 1.00 0.40 C ATOM 717 C ILE A 56 2.278 -1.833 2.762 1.00 0.36 C ATOM 718 O ILE A 56 1.817 -1.095 1.889 1.00 0.42 O ATOM 719 CB ILE A 56 0.278 -2.614 4.114 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.109 -3.418 2.820 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.875 -1.640 4.285 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.227 -4.117 2.711 1.00 0.51 C ATOM 0 H ILE A 56 1.327 0.188 3.953 1.00 0.51 H new ATOM 0 HA ILE A 56 2.293 -2.438 4.830 1.00 0.40 H new ATOM 0 HB ILE A 56 0.265 -3.313 4.951 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.230 -2.749 1.968 1.00 0.42 H new ATOM 0 HG13 ILE A 56 0.904 -4.161 2.757 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.819 -2.184 4.254 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.781 -1.130 5.244 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.853 -0.906 3.480 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.275 -4.666 1.770 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.343 -4.812 3.543 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -2.028 -3.378 2.741 1.00 0.51 H new ATOM 734 N TYR A 57 3.350 -2.590 2.569 1.00 0.30 N ATOM 735 CA TYR A 57 4.048 -2.605 1.289 1.00 0.31 C ATOM 736 C TYR A 57 4.580 -3.989 0.979 1.00 0.25 C ATOM 737 O TYR A 57 4.479 -4.907 1.798 1.00 0.25 O ATOM 738 CB TYR A 57 5.224 -1.616 1.272 1.00 0.39 C ATOM 739 CG TYR A 57 4.848 -0.195 1.621 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.368 0.677 0.653 1.00 1.06 C ATOM 741 CD2 TYR A 57 4.967 0.268 2.921 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.015 1.973 0.974 1.00 1.11 C ATOM 743 CE2 TYR A 57 4.616 1.557 3.253 1.00 1.17 C ATOM 744 CZ TYR A 57 4.137 2.409 2.277 1.00 0.63 C ATOM 745 OH TYR A 57 3.781 3.699 2.605 1.00 0.76 O ATOM 0 H TYR A 57 3.755 -3.200 3.279 1.00 0.30 H new ATOM 0 HA TYR A 57 3.320 -2.309 0.533 1.00 0.31 H new ATOM 0 HB2 TYR A 57 5.983 -1.961 1.974 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.678 -1.626 0.281 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.269 0.336 -0.367 1.00 1.06 H new ATOM 0 HD2 TYR A 57 5.342 -0.394 3.688 1.00 1.12 H new ATOM 0 HE1 TYR A 57 3.646 2.641 0.210 1.00 1.11 H new ATOM 0 HE2 TYR A 57 4.715 1.901 4.272 1.00 1.17 H new ATOM 0 HH TYR A 57 4.074 3.897 3.519 1.00 0.76 H new ATOM 755 N CYS A 58 5.138 -4.127 -0.215 1.00 0.26 N ATOM 756 CA CYS A 58 5.801 -5.349 -0.613 1.00 0.27 C ATOM 757 C CYS A 58 7.151 -5.456 0.089 1.00 0.28 C ATOM 758 O CYS A 58 7.546 -4.555 0.834 1.00 0.35 O ATOM 759 CB CYS A 58 5.997 -5.366 -2.131 1.00 0.46 C ATOM 760 SG CYS A 58 7.255 -4.189 -2.728 1.00 0.91 S ATOM 0 H CYS A 58 5.141 -3.397 -0.927 1.00 0.26 H new ATOM 0 HA CYS A 58 5.183 -6.200 -0.327 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.280 -6.372 -2.439 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.046 -5.141 -2.613 1.00 0.46 H new ATOM 0 HG CYS A 58 6.823 -3.601 -3.804 1.00 0.91 H new ATOM 765 N LYS A 59 7.868 -6.537 -0.159 1.00 0.34 N ATOM 766 CA LYS A 59 9.188 -6.705 0.428 1.00 0.41 C ATOM 767 C LYS A 59 10.222 -5.880 -0.332 1.00 0.41 C ATOM 768 O LYS A 59 11.324 -5.642 0.163 1.00 0.48 O ATOM 769 CB LYS A 59 9.593 -8.178 0.438 1.00 0.55 C ATOM 770 CG LYS A 59 8.769 -9.031 1.388 1.00 0.64 C ATOM 771 CD LYS A 59 9.255 -10.471 1.400 1.00 0.87 C ATOM 772 CE LYS A 59 8.504 -11.316 2.417 1.00 1.30 C ATOM 773 NZ LYS A 59 8.740 -10.866 3.816 1.00 1.96 N ATOM 0 H LYS A 59 7.564 -7.306 -0.757 1.00 0.34 H new ATOM 0 HA LYS A 59 9.147 -6.351 1.458 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.498 -8.579 -0.571 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.645 -8.255 0.714 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.827 -8.617 2.395 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.721 -9.001 1.091 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.132 -10.904 0.407 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.321 -10.492 1.627 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.436 -11.276 2.201 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.810 -12.357 2.317 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.395 -11.591 4.477 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.758 -10.718 3.966 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.232 -9.974 3.984 1.00 1.96 H new ATOM 787 N VAL A 60 9.850 -5.427 -1.523 1.00 0.44 N ATOM 788 CA VAL A 60 10.758 -4.664 -2.367 1.00 0.52 C ATOM 789 C VAL A 60 10.828 -3.211 -1.905 1.00 0.48 C ATOM 790 O VAL A 60 11.909 -2.688 -1.646 1.00 0.52 O ATOM 791 CB VAL A 60 10.339 -4.717 -3.852 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.335 -3.962 -4.722 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.199 -6.159 -4.320 1.00 0.78 C ATOM 0 H VAL A 60 8.925 -5.576 -1.926 1.00 0.44 H new ATOM 0 HA VAL A 60 11.743 -5.121 -2.275 1.00 0.52 H new ATOM 0 HB VAL A 60 9.368 -4.231 -3.949 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.020 -4.013 -5.764 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.377 -2.920 -4.406 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.322 -4.412 -4.619 1.00 0.85 H new ATOM 0 HG21 VAL A 60 9.903 -6.174 -5.369 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.153 -6.673 -4.205 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.440 -6.664 -3.722 1.00 0.78 H new ATOM 803 N CYS A 61 9.672 -2.565 -1.777 1.00 0.44 N ATOM 804 CA CYS A 61 9.629 -1.174 -1.335 1.00 0.46 C ATOM 805 C CYS A 61 10.023 -1.059 0.134 1.00 0.43 C ATOM 806 O CYS A 61 10.726 -0.125 0.528 1.00 0.49 O ATOM 807 CB CYS A 61 8.250 -0.569 -1.565 1.00 0.49 C ATOM 808 SG CYS A 61 7.728 -0.585 -3.308 1.00 0.64 S ATOM 0 H CYS A 61 8.760 -2.978 -1.971 1.00 0.44 H new ATOM 0 HA CYS A 61 10.350 -0.613 -1.930 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.519 -1.117 -0.971 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.249 0.459 -1.204 1.00 0.49 H new ATOM 0 HG CYS A 61 6.507 -1.025 -3.391 1.00 0.64 H new ATOM 813 N TYR A 62 9.589 -2.016 0.943 1.00 0.38 N ATOM 814 CA TYR A 62 9.976 -2.050 2.343 1.00 0.42 C ATOM 815 C TYR A 62 11.476 -2.332 2.441 1.00 0.48 C ATOM 816 O TYR A 62 12.158 -1.857 3.350 1.00 0.55 O ATOM 817 CB TYR A 62 9.170 -3.120 3.089 1.00 0.46 C ATOM 818 CG TYR A 62 9.188 -2.979 4.597 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.206 -3.550 5.355 1.00 0.65 C ATOM 820 CD2 TYR A 62 8.191 -2.278 5.265 1.00 0.60 C ATOM 821 CE1 TYR A 62 10.225 -3.425 6.731 1.00 0.77 C ATOM 822 CE2 TYR A 62 8.206 -2.149 6.640 1.00 0.73 C ATOM 823 CZ TYR A 62 9.220 -2.713 7.368 1.00 0.80 C ATOM 824 OH TYR A 62 9.238 -2.600 8.740 1.00 0.94 O ATOM 0 H TYR A 62 8.972 -2.775 0.654 1.00 0.38 H new ATOM 0 HA TYR A 62 9.764 -1.086 2.806 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.136 -3.084 2.745 1.00 0.46 H new ATOM 0 HB3 TYR A 62 9.560 -4.102 2.823 1.00 0.46 H new ATOM 0 HD1 TYR A 62 10.993 -4.099 4.860 1.00 0.65 H new ATOM 0 HD2 TYR A 62 7.390 -1.826 4.699 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.018 -3.879 7.307 1.00 0.77 H new ATOM 0 HE2 TYR A 62 7.419 -1.604 7.141 1.00 0.73 H new ATOM 0 HH TYR A 62 8.468 -2.071 9.035 1.00 0.94 H new ATOM 834 N GLY A 63 11.983 -3.072 1.459 1.00 0.51 N ATOM 835 CA GLY A 63 13.383 -3.435 1.433 1.00 0.62 C ATOM 836 C GLY A 63 14.282 -2.331 0.903 1.00 0.64 C ATOM 837 O GLY A 63 15.471 -2.310 1.200 1.00 0.80 O ATOM 0 H GLY A 63 11.439 -3.429 0.673 1.00 0.51 H new ATOM 0 HA2 GLY A 63 13.701 -3.700 2.441 1.00 0.62 H new ATOM 0 HA3 GLY A 63 13.509 -4.324 0.815 1.00 0.62 H new ATOM 841 N ARG A 64 13.735 -1.423 0.098 1.00 0.60 N ATOM 842 CA ARG A 64 14.528 -0.308 -0.413 1.00 0.68 C ATOM 843 C ARG A 64 14.464 0.895 0.526 1.00 0.71 C ATOM 844 O ARG A 64 15.480 1.547 0.774 1.00 0.84 O ATOM 845 CB ARG A 64 14.110 0.085 -1.840 1.00 0.73 C ATOM 846 CG ARG A 64 12.628 0.377 -2.021 1.00 1.17 C ATOM 847 CD ARG A 64 12.315 0.749 -3.460 1.00 1.29 C ATOM 848 NE ARG A 64 10.878 0.795 -3.735 1.00 1.76 N ATOM 849 CZ ARG A 64 10.326 1.566 -4.669 1.00 2.22 C ATOM 850 NH1 ARG A 64 11.059 2.461 -5.319 1.00 2.24 N ATOM 851 NH2 ARG A 64 9.030 1.464 -4.929 1.00 3.11 N ATOM 0 H ARG A 64 12.763 -1.435 -0.210 1.00 0.60 H new ATOM 0 HA ARG A 64 15.563 -0.646 -0.457 1.00 0.68 H new ATOM 0 HB2 ARG A 64 14.677 0.967 -2.138 1.00 0.73 H new ATOM 0 HB3 ARG A 64 14.391 -0.720 -2.519 1.00 0.73 H new ATOM 0 HG2 ARG A 64 12.044 -0.497 -1.733 1.00 1.17 H new ATOM 0 HG3 ARG A 64 12.331 1.191 -1.359 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.754 1.722 -3.683 1.00 1.29 H new ATOM 0 HD3 ARG A 64 12.785 0.027 -4.128 1.00 1.29 H new ATOM 0 HE ARG A 64 10.264 0.201 -3.178 1.00 1.76 H new ATOM 0 HH11 ARG A 64 12.051 2.561 -5.104 1.00 2.24 H new ATOM 0 HH12 ARG A 64 10.630 3.049 -6.034 1.00 2.24 H new ATOM 0 HH21 ARG A 64 8.458 0.795 -4.414 1.00 3.11 H new ATOM 0 HH22 ARG A 64 8.605 2.054 -5.644 1.00 3.11 H new ATOM 865 N ARG A 65 13.280 1.172 1.065 1.00 0.67 N ATOM 866 CA ARG A 65 13.110 2.269 2.012 1.00 0.77 C ATOM 867 C ARG A 65 13.919 2.007 3.283 1.00 0.83 C ATOM 868 O ARG A 65 14.532 2.918 3.841 1.00 0.97 O ATOM 869 CB ARG A 65 11.625 2.460 2.339 1.00 0.84 C ATOM 870 CG ARG A 65 11.357 3.439 3.473 1.00 1.33 C ATOM 871 CD ARG A 65 9.876 3.759 3.588 1.00 1.31 C ATOM 872 NE ARG A 65 9.423 3.788 4.978 1.00 1.86 N ATOM 873 CZ ARG A 65 8.153 3.962 5.337 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.239 4.300 4.431 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.805 3.849 6.611 1.00 2.98 N ATOM 0 H ARG A 65 12.426 0.653 0.862 1.00 0.67 H new ATOM 0 HA ARG A 65 13.482 3.187 1.557 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.109 2.808 1.444 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.194 1.493 2.599 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.714 3.017 4.412 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.918 4.358 3.303 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.678 4.725 3.123 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.301 3.015 3.036 1.00 1.31 H new ATOM 0 HE ARG A 65 10.119 3.668 5.714 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.510 4.427 3.456 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.267 4.432 4.712 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.510 3.629 7.315 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.832 3.982 6.888 1.00 2.98 H new ATOM 889 N TYR A 66 13.922 0.757 3.727 1.00 0.82 N ATOM 890 CA TYR A 66 14.724 0.349 4.873 1.00 0.96 C ATOM 891 C TYR A 66 15.877 -0.534 4.418 1.00 1.07 C ATOM 892 O TYR A 66 16.183 -1.548 5.041 1.00 1.35 O ATOM 893 CB TYR A 66 13.873 -0.410 5.894 1.00 1.04 C ATOM 894 CG TYR A 66 12.757 0.405 6.509 1.00 1.07 C ATOM 895 CD1 TYR A 66 13.035 1.462 7.368 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.427 0.104 6.250 1.00 1.43 C ATOM 897 CE1 TYR A 66 12.019 2.196 7.947 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.405 0.836 6.823 1.00 1.50 C ATOM 899 CZ TYR A 66 10.707 1.879 7.670 1.00 1.32 C ATOM 900 OH TYR A 66 9.691 2.600 8.253 1.00 1.50 O ATOM 0 H TYR A 66 13.375 0.005 3.308 1.00 0.82 H new ATOM 0 HA TYR A 66 15.118 1.249 5.346 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.442 -1.286 5.409 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.522 -0.774 6.691 1.00 1.04 H new ATOM 0 HD1 TYR A 66 14.063 1.713 7.586 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.187 -0.716 5.590 1.00 1.43 H new ATOM 0 HE1 TYR A 66 12.251 3.014 8.613 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.375 0.592 6.608 1.00 1.50 H new ATOM 0 HH TYR A 66 10.053 3.428 8.632 1.00 1.50 H new