USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 74 GLN : amide:sc= 0.518 K(o=1.8,f=-3.2) USER MOD Set 1.2: A 77 ASN : amide:sc= 0.726 K(o=1.8,f=-2.3) USER MOD Set 1.3: A 81 HIS : no HE2:sc= 0.511 K(o=1.8,f=-0.61!) USER MOD Set 2.1: A 62 CYS SG : rot -143:sc= -0.896 USER MOD Set 2.2: A 65 CYS SG : rot 180:sc= -0.151 USER MOD Set 2.3: A 78 HIS : no HD1:sc= -1.05 K(o=-2.7,f=-14!) USER MOD Set 2.4: A 82 HIS : no HE2:sc= -0.582 K(o=-2.7,f=-4.9) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -162:sc= -0.11 (180deg=-0.58) USER MOD Single : A 71 GLN : amide:sc= -2.92! C(o=-2.9!,f=-11!) USER MOD Single : A 72 SER OG : rot 87:sc= 0.594 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.211 -3.124 2.385 1.00 0.55 N ATOM 38 CA TYR A 60 5.957 -2.410 2.224 1.00 0.38 C ATOM 39 C TYR A 60 5.076 -3.051 1.163 1.00 0.31 C ATOM 40 O TYR A 60 5.137 -2.713 -0.017 1.00 0.36 O ATOM 41 CB TYR A 60 6.233 -0.944 1.903 1.00 0.57 C ATOM 42 CG TYR A 60 6.966 -0.246 3.019 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.330 0.004 4.222 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.292 0.139 2.880 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.990 0.625 5.261 1.00 1.14 C ATOM 46 CE2 TYR A 60 8.964 0.758 3.917 1.00 1.21 C ATOM 47 CZ TYR A 60 8.306 0.998 5.105 1.00 1.25 C ATOM 48 OH TYR A 60 8.969 1.607 6.143 1.00 1.48 O ATOM 0 HA TYR A 60 5.408 -2.466 3.164 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.821 -0.879 0.988 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.290 -0.431 1.713 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.299 -0.292 4.349 1.00 0.90 H new ATOM 0 HD2 TYR A 60 8.806 -0.048 1.949 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.478 0.818 6.192 1.00 1.14 H new ATOM 0 HE2 TYR A 60 9.997 1.052 3.798 1.00 1.21 H new ATOM 0 HH TYR A 60 9.890 1.805 5.872 1.00 1.48 H new ATOM 58 N VAL A 61 4.257 -3.992 1.601 1.00 0.28 N ATOM 59 CA VAL A 61 3.317 -4.656 0.731 1.00 0.24 C ATOM 60 C VAL A 61 1.927 -4.595 1.334 1.00 0.23 C ATOM 61 O VAL A 61 1.760 -4.731 2.546 1.00 0.32 O ATOM 62 CB VAL A 61 3.700 -6.133 0.508 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.780 -6.774 -0.510 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.144 -6.250 0.069 1.00 1.04 C ATOM 0 H VAL A 61 4.229 -4.313 2.569 1.00 0.28 H new ATOM 0 HA VAL A 61 3.336 -4.142 -0.230 1.00 0.24 H new ATOM 0 HB VAL A 61 3.587 -6.662 1.454 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.066 -7.816 -0.654 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.752 -6.726 -0.152 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.859 -6.242 -1.458 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.394 -7.300 -0.083 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.286 -5.704 -0.864 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.793 -5.830 0.837 1.00 1.04 H new ATOM 74 N CYS A 62 0.938 -4.371 0.492 1.00 0.19 N ATOM 75 CA CYS A 62 -0.441 -4.397 0.937 1.00 0.24 C ATOM 76 C CYS A 62 -0.835 -5.832 1.220 1.00 0.27 C ATOM 77 O CYS A 62 -1.121 -6.590 0.297 1.00 0.26 O ATOM 78 CB CYS A 62 -1.377 -3.814 -0.121 1.00 0.23 C ATOM 79 SG CYS A 62 -3.115 -3.800 0.337 1.00 0.38 S ATOM 0 H CYS A 62 1.062 -4.170 -0.500 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.529 -3.790 1.838 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.065 -2.793 -0.339 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.263 -4.386 -1.042 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.841 -4.067 -0.708 1.00 0.38 H new ATOM 84 N GLU A 63 -0.845 -6.204 2.493 1.00 0.42 N ATOM 85 CA GLU A 63 -1.219 -7.557 2.896 1.00 0.54 C ATOM 86 C GLU A 63 -2.644 -7.876 2.450 1.00 0.46 C ATOM 87 O GLU A 63 -3.053 -9.034 2.404 1.00 0.50 O ATOM 88 CB GLU A 63 -1.119 -7.712 4.416 1.00 0.80 C ATOM 89 CG GLU A 63 0.233 -7.328 4.995 1.00 1.71 C ATOM 90 CD GLU A 63 0.353 -7.690 6.461 1.00 2.18 C ATOM 91 OE1 GLU A 63 -0.096 -6.904 7.316 1.00 2.79 O ATOM 92 OE2 GLU A 63 0.897 -8.777 6.765 1.00 2.53 O ATOM 0 H GLU A 63 -0.598 -5.588 3.267 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.529 -8.252 2.417 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.889 -7.099 4.884 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.333 -8.748 4.679 1.00 0.80 H new ATOM 0 HG2 GLU A 63 1.022 -7.828 4.433 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.387 -6.256 4.874 1.00 1.71 H new ATOM 99 N ARG A 64 -3.390 -6.835 2.114 1.00 0.40 N ATOM 100 CA ARG A 64 -4.791 -6.974 1.817 1.00 0.39 C ATOM 101 C ARG A 64 -5.048 -7.306 0.349 1.00 0.32 C ATOM 102 O ARG A 64 -5.967 -8.068 0.059 1.00 0.45 O ATOM 103 CB ARG A 64 -5.522 -5.707 2.251 1.00 0.50 C ATOM 104 CG ARG A 64 -5.199 -5.337 3.691 1.00 0.63 C ATOM 105 CD ARG A 64 -6.186 -4.349 4.280 1.00 0.82 C ATOM 106 NE ARG A 64 -5.875 -4.076 5.679 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.739 -4.242 6.683 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.975 -4.671 6.448 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.352 -3.998 7.928 1.00 2.77 N ATOM 0 H ARG A 64 -3.037 -5.881 2.042 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.181 -7.822 2.380 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.245 -4.883 1.593 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.597 -5.852 2.145 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.190 -6.241 4.300 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.196 -4.912 3.736 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.162 -3.420 3.710 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.198 -4.747 4.199 1.00 0.82 H new ATOM 0 HE ARG A 64 -4.940 -3.737 5.904 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.271 -4.877 5.494 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.628 -4.795 7.222 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.399 -3.685 8.114 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -7.007 -4.123 8.700 1.00 2.77 H new ATOM 123 N CYS A 65 -4.262 -6.771 -0.596 1.00 0.22 N ATOM 124 CA CYS A 65 -4.497 -7.147 -1.994 1.00 0.22 C ATOM 125 C CYS A 65 -3.210 -7.588 -2.696 1.00 0.19 C ATOM 126 O CYS A 65 -3.209 -7.855 -3.898 1.00 0.34 O ATOM 127 CB CYS A 65 -5.175 -6.014 -2.765 1.00 0.30 C ATOM 128 SG CYS A 65 -4.102 -4.616 -3.114 1.00 0.37 S ATOM 0 H CYS A 65 -3.500 -6.113 -0.433 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.171 -8.004 -1.982 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.557 -6.408 -3.707 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.035 -5.664 -2.193 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.767 -3.712 -3.770 1.00 0.37 H new ATOM 133 N GLY A 66 -2.115 -7.651 -1.949 1.00 0.14 N ATOM 134 CA GLY A 66 -0.879 -8.205 -2.480 1.00 0.19 C ATOM 135 C GLY A 66 0.003 -7.184 -3.180 1.00 0.22 C ATOM 136 O GLY A 66 1.179 -7.448 -3.424 1.00 0.43 O ATOM 0 H GLY A 66 -2.058 -7.328 -0.983 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.316 -8.659 -1.664 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.122 -9.003 -3.182 1.00 0.19 H new ATOM 140 N LYS A 67 -0.548 -6.021 -3.506 1.00 0.18 N ATOM 141 CA LYS A 67 0.206 -5.005 -4.231 1.00 0.22 C ATOM 142 C LYS A 67 1.141 -4.255 -3.296 1.00 0.21 C ATOM 143 O LYS A 67 0.750 -3.857 -2.203 1.00 0.28 O ATOM 144 CB LYS A 67 -0.751 -4.050 -4.931 1.00 0.30 C ATOM 145 CG LYS A 67 -1.583 -4.745 -5.988 1.00 0.42 C ATOM 146 CD LYS A 67 -2.752 -3.896 -6.426 1.00 1.31 C ATOM 147 CE LYS A 67 -3.502 -4.548 -7.571 1.00 1.76 C ATOM 148 NZ LYS A 67 -2.606 -4.847 -8.723 1.00 2.07 N ATOM 0 H LYS A 67 -1.508 -5.759 -3.282 1.00 0.18 H new ATOM 0 HA LYS A 67 0.820 -5.496 -4.986 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.411 -3.595 -4.193 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.183 -3.242 -5.392 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.957 -4.975 -6.850 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.949 -5.694 -5.597 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.428 -3.742 -5.585 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.396 -2.913 -6.733 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.966 -5.471 -7.223 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -4.307 -3.891 -7.899 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -3.179 -5.000 -9.578 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -1.961 -4.046 -8.878 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -2.052 -5.703 -8.519 1.00 2.07 H new ATOM 162 N ARG A 68 2.384 -4.074 -3.720 1.00 0.30 N ATOM 163 CA ARG A 68 3.396 -3.497 -2.863 1.00 0.34 C ATOM 164 C ARG A 68 3.870 -2.133 -3.356 1.00 0.26 C ATOM 165 O ARG A 68 3.581 -1.719 -4.480 1.00 0.31 O ATOM 166 CB ARG A 68 4.578 -4.449 -2.751 1.00 0.56 C ATOM 167 CG ARG A 68 5.109 -4.909 -4.082 1.00 0.83 C ATOM 168 CD ARG A 68 6.418 -5.658 -3.926 1.00 0.81 C ATOM 169 NE ARG A 68 6.854 -6.283 -5.174 1.00 1.47 N ATOM 170 CZ ARG A 68 8.125 -6.378 -5.556 1.00 2.02 C ATOM 171 NH1 ARG A 68 9.082 -5.815 -4.832 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.432 -7.030 -6.668 1.00 2.91 N ATOM 0 H ARG A 68 2.711 -4.320 -4.654 1.00 0.30 H new ATOM 0 HA ARG A 68 2.945 -3.345 -1.883 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.379 -3.957 -2.200 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.278 -5.320 -2.168 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.375 -5.553 -4.565 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.256 -4.048 -4.734 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.188 -4.969 -3.579 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.306 -6.424 -3.159 1.00 0.81 H new ATOM 0 HE ARG A 68 6.139 -6.670 -5.790 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.845 -5.307 -3.980 1.00 2.22 H new ATOM 0 HH12 ARG A 68 10.056 -5.889 -5.127 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.695 -7.457 -7.229 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.405 -7.104 -6.963 1.00 2.91 H new ATOM 186 N PHE A 69 4.621 -1.466 -2.490 1.00 0.24 N ATOM 187 CA PHE A 69 5.140 -0.132 -2.722 1.00 0.23 C ATOM 188 C PHE A 69 6.479 0.001 -2.037 1.00 0.26 C ATOM 189 O PHE A 69 6.780 -0.703 -1.079 1.00 0.46 O ATOM 190 CB PHE A 69 4.169 0.921 -2.189 1.00 0.29 C ATOM 191 CG PHE A 69 3.125 1.324 -3.193 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.392 2.319 -4.123 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.885 0.709 -3.213 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.441 2.690 -5.053 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.929 1.079 -4.143 1.00 0.48 C ATOM 196 CZ PHE A 69 1.208 2.070 -5.062 1.00 0.52 C ATOM 0 H PHE A 69 4.891 -1.851 -1.585 1.00 0.24 H new ATOM 0 HA PHE A 69 5.259 0.027 -3.794 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.676 0.534 -1.297 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.731 1.804 -1.884 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.355 2.809 -4.119 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.661 -0.067 -2.496 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.662 3.465 -5.773 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.035 0.592 -4.149 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.462 2.360 -5.787 1.00 0.52 H new ATOM 206 N VAL A 70 7.294 0.876 -2.566 1.00 0.25 N ATOM 207 CA VAL A 70 8.576 1.166 -1.991 1.00 0.31 C ATOM 208 C VAL A 70 8.422 2.270 -0.961 1.00 0.27 C ATOM 209 O VAL A 70 9.106 2.289 0.064 1.00 0.33 O ATOM 210 CB VAL A 70 9.567 1.582 -3.098 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.595 2.564 -2.583 1.00 0.55 C ATOM 212 CG2 VAL A 70 10.246 0.362 -3.689 1.00 0.71 C ATOM 0 H VAL A 70 7.084 1.408 -3.411 1.00 0.25 H new ATOM 0 HA VAL A 70 8.971 0.277 -1.499 1.00 0.31 H new ATOM 0 HB VAL A 70 8.997 2.081 -3.882 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.276 2.835 -3.390 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.092 3.459 -2.217 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.159 2.107 -1.770 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.941 0.674 -4.468 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.791 -0.166 -2.906 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.494 -0.301 -4.118 1.00 0.71 H new ATOM 222 N GLN A 71 7.494 3.179 -1.229 1.00 0.22 N ATOM 223 CA GLN A 71 7.273 4.302 -0.398 1.00 0.22 C ATOM 224 C GLN A 71 6.249 3.950 0.663 1.00 0.21 C ATOM 225 O GLN A 71 5.155 3.472 0.353 1.00 0.20 O ATOM 226 CB GLN A 71 6.769 5.414 -1.302 1.00 0.29 C ATOM 227 CG GLN A 71 7.428 5.403 -2.682 1.00 0.48 C ATOM 228 CD GLN A 71 6.675 4.577 -3.720 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.866 3.369 -3.835 1.00 1.90 O ATOM 230 NE2 GLN A 71 5.835 5.227 -4.503 1.00 1.98 N ATOM 0 H GLN A 71 6.880 3.136 -2.042 1.00 0.22 H new ATOM 0 HA GLN A 71 8.181 4.616 0.117 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.690 5.319 -1.420 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.954 6.376 -0.824 1.00 0.29 H new ATOM 0 HG2 GLN A 71 7.514 6.429 -3.041 1.00 0.48 H new ATOM 0 HG3 GLN A 71 8.441 5.013 -2.587 1.00 0.48 H new ATOM 0 HE21 GLN A 71 5.698 6.231 -4.382 1.00 1.98 H new ATOM 0 HE22 GLN A 71 5.323 4.726 -5.229 1.00 1.98 H new ATOM 239 N SER A 72 6.608 4.198 1.913 1.00 0.28 N ATOM 240 CA SER A 72 5.744 3.875 3.034 1.00 0.34 C ATOM 241 C SER A 72 4.469 4.697 2.955 1.00 0.28 C ATOM 242 O SER A 72 3.375 4.209 3.257 1.00 0.33 O ATOM 243 CB SER A 72 6.465 4.135 4.360 1.00 0.46 C ATOM 244 OG SER A 72 5.710 3.639 5.453 1.00 1.52 O ATOM 0 H SER A 72 7.497 4.624 2.176 1.00 0.28 H new ATOM 0 HA SER A 72 5.487 2.817 2.987 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.446 3.659 4.345 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.632 5.205 4.484 1.00 0.46 H new ATOM 0 HG SER A 72 5.930 2.696 5.601 1.00 1.52 H new ATOM 250 N SER A 73 4.619 5.934 2.506 1.00 0.25 N ATOM 251 CA SER A 73 3.495 6.828 2.340 1.00 0.29 C ATOM 252 C SER A 73 2.570 6.308 1.245 1.00 0.24 C ATOM 253 O SER A 73 1.352 6.344 1.390 1.00 0.24 O ATOM 254 CB SER A 73 3.981 8.243 2.002 1.00 0.39 C ATOM 255 OG SER A 73 2.898 9.155 1.922 1.00 1.39 O ATOM 0 H SER A 73 5.519 6.340 2.249 1.00 0.25 H new ATOM 0 HA SER A 73 2.940 6.870 3.277 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.686 8.579 2.762 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.518 8.228 1.053 1.00 0.39 H new ATOM 0 HG SER A 73 3.238 10.049 1.707 1.00 1.39 H new ATOM 261 N GLN A 74 3.144 5.766 0.168 1.00 0.21 N ATOM 262 CA GLN A 74 2.344 5.352 -0.969 1.00 0.22 C ATOM 263 C GLN A 74 1.691 4.017 -0.681 1.00 0.17 C ATOM 264 O GLN A 74 0.671 3.673 -1.268 1.00 0.16 O ATOM 265 CB GLN A 74 3.195 5.287 -2.232 1.00 0.26 C ATOM 266 CG GLN A 74 3.800 6.630 -2.596 1.00 0.95 C ATOM 267 CD GLN A 74 2.760 7.710 -2.807 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.646 7.441 -3.258 1.00 2.23 O ATOM 269 NE2 GLN A 74 3.107 8.935 -2.451 1.00 1.85 N ATOM 0 H GLN A 74 4.147 5.608 0.067 1.00 0.21 H new ATOM 0 HA GLN A 74 1.560 6.090 -1.137 1.00 0.22 H new ATOM 0 HB2 GLN A 74 3.994 4.559 -2.091 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.583 4.932 -3.061 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.483 6.941 -1.806 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.392 6.521 -3.505 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.041 9.114 -2.082 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.441 9.702 -2.546 1.00 1.85 H new ATOM 278 N LEU A 75 2.289 3.275 0.233 1.00 0.19 N ATOM 279 CA LEU A 75 1.692 2.056 0.733 1.00 0.22 C ATOM 280 C LEU A 75 0.399 2.373 1.459 1.00 0.18 C ATOM 281 O LEU A 75 -0.661 1.817 1.160 1.00 0.20 O ATOM 282 CB LEU A 75 2.673 1.357 1.682 1.00 0.36 C ATOM 283 CG LEU A 75 2.063 0.264 2.547 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.540 -0.842 1.672 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.080 -0.271 3.533 1.00 1.87 C ATOM 0 H LEU A 75 3.195 3.500 0.645 1.00 0.19 H new ATOM 0 HA LEU A 75 1.470 1.393 -0.103 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.480 0.924 1.091 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.122 2.107 2.333 1.00 0.36 H new ATOM 0 HG LEU A 75 1.235 0.687 3.117 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.104 -1.623 2.295 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.778 -0.445 1.001 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.358 -1.260 1.086 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.622 -1.051 4.141 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.930 -0.686 2.990 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.422 0.538 4.178 1.00 1.87 H new ATOM 297 N ALA A 76 0.503 3.269 2.418 1.00 0.21 N ATOM 298 CA ALA A 76 -0.663 3.778 3.111 1.00 0.23 C ATOM 299 C ALA A 76 -1.597 4.453 2.125 1.00 0.15 C ATOM 300 O ALA A 76 -2.802 4.291 2.219 1.00 0.19 O ATOM 301 CB ALA A 76 -0.255 4.734 4.225 1.00 0.34 C ATOM 0 H ALA A 76 1.388 3.662 2.737 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.192 2.943 3.571 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.146 5.104 4.732 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.378 4.210 4.941 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.296 5.573 3.801 1.00 0.34 H new ATOM 307 N ASN A 77 -1.039 5.185 1.164 1.00 0.14 N ATOM 308 CA ASN A 77 -1.854 5.798 0.115 1.00 0.16 C ATOM 309 C ASN A 77 -2.660 4.719 -0.601 1.00 0.15 C ATOM 310 O ASN A 77 -3.869 4.861 -0.812 1.00 0.21 O ATOM 311 CB ASN A 77 -0.972 6.557 -0.884 1.00 0.23 C ATOM 312 CG ASN A 77 -1.772 7.242 -1.981 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.914 7.657 -1.777 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.171 7.380 -3.153 1.00 1.33 N ATOM 0 H ASN A 77 -0.038 5.368 1.088 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.538 6.513 0.572 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.386 7.304 -0.349 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.265 5.862 -1.337 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -1.655 7.842 -3.923 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.224 7.024 -3.286 1.00 1.33 H new ATOM 321 N HIS A 78 -1.988 3.619 -0.924 1.00 0.13 N ATOM 322 CA HIS A 78 -2.617 2.491 -1.585 1.00 0.15 C ATOM 323 C HIS A 78 -3.786 1.953 -0.757 1.00 0.15 C ATOM 324 O HIS A 78 -4.910 1.829 -1.247 1.00 0.22 O ATOM 325 CB HIS A 78 -1.559 1.403 -1.806 1.00 0.20 C ATOM 326 CG HIS A 78 -2.086 0.098 -2.304 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.452 -0.141 -3.608 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.301 -1.055 -1.633 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.868 -1.408 -3.691 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.799 -2.014 -2.511 1.00 0.38 N ATOM 0 H HIS A 78 -0.994 3.489 -0.734 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.022 2.810 -2.545 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.822 1.775 -2.518 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.036 1.231 -0.865 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.116 -1.209 -0.580 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -3.215 -1.878 -4.599 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -3.056 -2.977 -2.294 1.00 0.38 H new ATOM 338 N ILE A 79 -3.513 1.656 0.502 1.00 0.18 N ATOM 339 CA ILE A 79 -4.485 1.029 1.380 1.00 0.26 C ATOM 340 C ILE A 79 -5.542 2.025 1.872 1.00 0.27 C ATOM 341 O ILE A 79 -6.648 1.632 2.239 1.00 0.34 O ATOM 342 CB ILE A 79 -3.756 0.360 2.552 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.790 -0.673 1.979 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.739 -0.289 3.514 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.057 -1.473 3.016 1.00 0.70 C ATOM 0 H ILE A 79 -2.613 1.843 0.943 1.00 0.18 H new ATOM 0 HA ILE A 79 -5.022 0.268 0.814 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.207 1.110 3.122 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.345 -1.355 1.336 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.062 -0.162 1.349 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.192 -0.755 4.334 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.413 0.469 3.912 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.317 -1.048 2.987 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.392 -2.183 2.525 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.471 -0.803 3.645 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.775 -2.015 3.632 1.00 0.70 H new ATOM 357 N ARG A 80 -5.221 3.315 1.865 1.00 0.28 N ATOM 358 CA ARG A 80 -6.196 4.342 2.164 1.00 0.38 C ATOM 359 C ARG A 80 -7.324 4.354 1.138 1.00 0.43 C ATOM 360 O ARG A 80 -8.393 4.911 1.382 1.00 0.58 O ATOM 361 CB ARG A 80 -5.499 5.689 2.190 1.00 0.47 C ATOM 362 CG ARG A 80 -4.864 6.039 3.527 1.00 0.74 C ATOM 363 CD ARG A 80 -5.907 6.354 4.589 1.00 1.32 C ATOM 364 NE ARG A 80 -6.509 5.149 5.162 1.00 2.27 N ATOM 365 CZ ARG A 80 -7.802 5.031 5.463 1.00 3.19 C ATOM 366 NH1 ARG A 80 -8.656 5.992 5.138 1.00 3.47 N ATOM 367 NH2 ARG A 80 -8.248 3.935 6.066 1.00 4.21 N ATOM 0 H ARG A 80 -4.288 3.669 1.654 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.640 4.132 3.137 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.727 5.701 1.420 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.220 6.463 1.930 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.245 5.207 3.863 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.204 6.897 3.401 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -5.445 6.938 5.385 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.690 6.974 4.152 1.00 1.32 H new ATOM 0 HE ARG A 80 -5.901 4.350 5.342 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.324 6.827 4.655 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -9.644 5.896 5.371 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -7.601 3.182 6.299 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -9.238 3.846 6.296 1.00 4.21 H new ATOM 381 N HIS A 81 -7.080 3.739 -0.011 1.00 0.41 N ATOM 382 CA HIS A 81 -8.099 3.624 -1.049 1.00 0.53 C ATOM 383 C HIS A 81 -8.757 2.253 -1.001 1.00 0.51 C ATOM 384 O HIS A 81 -9.376 1.810 -1.966 1.00 0.64 O ATOM 385 CB HIS A 81 -7.498 3.879 -2.435 1.00 0.65 C ATOM 386 CG HIS A 81 -7.137 5.314 -2.672 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.845 5.790 -2.600 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.910 6.383 -2.985 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.841 7.084 -2.855 1.00 2.90 C ATOM 390 NE2 HIS A 81 -7.079 7.470 -3.091 1.00 2.72 N ATOM 0 H HIS A 81 -6.185 3.311 -0.249 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.860 4.382 -0.862 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.607 3.263 -2.555 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -8.210 3.561 -3.196 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -5.021 5.229 -2.383 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -8.981 6.380 -3.125 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -4.969 7.721 -2.868 1.00 2.90 H new ATOM 399 N HIS A 82 -8.614 1.584 0.134 1.00 0.45 N ATOM 400 CA HIS A 82 -9.263 0.304 0.356 1.00 0.51 C ATOM 401 C HIS A 82 -10.538 0.486 1.161 1.00 0.76 C ATOM 402 O HIS A 82 -10.575 0.207 2.358 1.00 0.92 O ATOM 403 CB HIS A 82 -8.326 -0.670 1.074 1.00 0.46 C ATOM 404 CG HIS A 82 -7.660 -1.645 0.166 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.125 -2.001 -1.082 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.507 -2.315 0.341 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.239 -2.858 -1.612 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.236 -3.075 -0.785 1.00 0.61 N ATOM 0 H HIS A 82 -8.050 1.911 0.919 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.516 -0.116 -0.618 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.562 -0.101 1.603 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.894 -1.218 1.826 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.985 -1.673 -1.522 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.887 -2.268 1.224 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.335 -3.310 -2.588 1.00 0.51 H new