USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 62 CYS SG : rot -140:sc= 0.939 USER MOD Set 1.2: A 65 CYS SG : rot -111:sc= -1.51 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -4.73! C(o=-5.3!,f=-16!) USER MOD Set 1.4: A 82 HIS : no HE2:sc=-0.00148 K(o=-5.3,f=-8.1) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0528) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 72 SER OG : rot 180:sc= 0.0435 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.44! C(o=-1.4!,f=-5.9!) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.249 -2.411 1.900 1.00 0.55 N ATOM 38 CA TYR A 60 5.843 -2.261 2.226 1.00 0.38 C ATOM 39 C TYR A 60 4.961 -2.953 1.198 1.00 0.31 C ATOM 40 O TYR A 60 4.881 -2.530 0.046 1.00 0.36 O ATOM 41 CB TYR A 60 5.480 -0.780 2.351 1.00 0.57 C ATOM 42 CG TYR A 60 5.906 -0.178 3.670 1.00 0.78 C ATOM 43 CD1 TYR A 60 7.227 0.196 3.882 1.00 1.01 C ATOM 44 CD2 TYR A 60 4.987 0.036 4.692 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.622 0.766 5.074 1.00 1.21 C ATOM 46 CE2 TYR A 60 5.378 0.605 5.890 1.00 1.14 C ATOM 47 CZ TYR A 60 6.680 0.892 6.116 1.00 1.25 C ATOM 48 OH TYR A 60 7.092 1.548 7.262 1.00 1.48 O ATOM 0 HA TYR A 60 5.665 -2.742 3.188 1.00 0.38 H new ATOM 0 HB2 TYR A 60 5.948 -0.227 1.537 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.402 -0.665 2.236 1.00 0.57 H new ATOM 0 HD1 TYR A 60 7.956 0.038 3.101 1.00 1.01 H new ATOM 0 HD2 TYR A 60 3.954 -0.246 4.548 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.637 1.111 5.207 1.00 1.21 H new ATOM 0 HE2 TYR A 60 4.640 0.821 6.649 1.00 1.14 H new ATOM 0 HH TYR A 60 6.355 1.573 7.908 1.00 1.48 H new ATOM 58 N VAL A 61 4.317 -4.032 1.629 1.00 0.28 N ATOM 59 CA VAL A 61 3.417 -4.785 0.783 1.00 0.24 C ATOM 60 C VAL A 61 2.034 -4.826 1.402 1.00 0.23 C ATOM 61 O VAL A 61 1.885 -5.150 2.580 1.00 0.32 O ATOM 62 CB VAL A 61 3.902 -6.232 0.573 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.982 -6.971 -0.387 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.328 -6.244 0.063 1.00 1.04 C ATOM 0 H VAL A 61 4.408 -4.404 2.574 1.00 0.28 H new ATOM 0 HA VAL A 61 3.389 -4.282 -0.184 1.00 0.24 H new ATOM 0 HB VAL A 61 3.877 -6.747 1.533 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.341 -7.991 -0.522 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.972 -6.993 0.022 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.973 -6.459 -1.349 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.655 -7.274 -0.080 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.379 -5.712 -0.887 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.978 -5.755 0.788 1.00 1.04 H new ATOM 74 N CYS A 62 1.034 -4.495 0.610 1.00 0.19 N ATOM 75 CA CYS A 62 -0.342 -4.556 1.067 1.00 0.24 C ATOM 76 C CYS A 62 -0.750 -6.001 1.278 1.00 0.27 C ATOM 77 O CYS A 62 -0.923 -6.747 0.320 1.00 0.26 O ATOM 78 CB CYS A 62 -1.286 -3.899 0.058 1.00 0.23 C ATOM 79 SG CYS A 62 -3.034 -4.092 0.430 1.00 0.38 S ATOM 0 H CYS A 62 1.147 -4.181 -0.354 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.412 -4.013 2.009 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.055 -2.835 0.004 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.090 -4.318 -0.929 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.690 -4.310 -0.671 1.00 0.38 H new ATOM 84 N GLU A 63 -0.901 -6.393 2.531 1.00 0.42 N ATOM 85 CA GLU A 63 -1.318 -7.745 2.862 1.00 0.54 C ATOM 86 C GLU A 63 -2.717 -7.998 2.319 1.00 0.46 C ATOM 87 O GLU A 63 -3.104 -9.134 2.054 1.00 0.50 O ATOM 88 CB GLU A 63 -1.327 -7.976 4.383 1.00 0.80 C ATOM 89 CG GLU A 63 -0.313 -7.145 5.161 1.00 1.71 C ATOM 90 CD GLU A 63 -0.811 -5.743 5.453 1.00 2.18 C ATOM 91 OE1 GLU A 63 -0.583 -4.841 4.622 1.00 2.53 O ATOM 92 OE2 GLU A 63 -1.429 -5.537 6.515 1.00 2.79 O ATOM 0 H GLU A 63 -0.740 -5.792 3.339 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.603 -8.433 2.410 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -2.324 -7.757 4.764 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.137 -9.031 4.577 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -0.081 -7.647 6.100 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.615 -7.086 4.593 1.00 1.71 H new ATOM 99 N ARG A 64 -3.461 -6.916 2.141 1.00 0.40 N ATOM 100 CA ARG A 64 -4.866 -6.992 1.825 1.00 0.39 C ATOM 101 C ARG A 64 -5.146 -7.145 0.326 1.00 0.32 C ATOM 102 O ARG A 64 -6.202 -7.663 -0.038 1.00 0.45 O ATOM 103 CB ARG A 64 -5.575 -5.775 2.417 1.00 0.50 C ATOM 104 CG ARG A 64 -5.283 -5.629 3.902 1.00 0.63 C ATOM 105 CD ARG A 64 -6.234 -4.684 4.622 1.00 0.82 C ATOM 106 NE ARG A 64 -6.029 -4.765 6.068 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.574 -3.946 6.965 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.395 -2.973 6.591 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.286 -4.104 8.250 1.00 2.77 N ATOM 0 H ARG A 64 -3.101 -5.964 2.213 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.263 -7.901 2.276 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.255 -4.875 1.892 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.650 -5.868 2.264 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.336 -6.611 4.372 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.262 -5.269 4.029 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.070 -3.662 4.281 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.265 -4.939 4.379 1.00 0.82 H new ATOM 0 HE ARG A 64 -5.421 -5.507 6.416 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.617 -2.844 5.604 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -7.804 -2.354 7.291 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.652 -4.848 8.543 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -6.698 -3.482 8.945 1.00 2.77 H new ATOM 123 N CYS A 65 -4.243 -6.703 -0.560 1.00 0.22 N ATOM 124 CA CYS A 65 -4.442 -7.023 -1.979 1.00 0.22 C ATOM 125 C CYS A 65 -3.133 -7.380 -2.694 1.00 0.19 C ATOM 126 O CYS A 65 -3.076 -7.436 -3.921 1.00 0.34 O ATOM 127 CB CYS A 65 -5.195 -5.907 -2.718 1.00 0.30 C ATOM 128 SG CYS A 65 -4.245 -4.411 -3.048 1.00 0.37 S ATOM 0 H CYS A 65 -3.413 -6.154 -0.338 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.067 -7.915 -2.003 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.555 -6.304 -3.667 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.073 -5.636 -2.132 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.704 -3.436 -2.320 1.00 0.37 H new ATOM 133 N GLY A 66 -2.084 -7.604 -1.913 1.00 0.14 N ATOM 134 CA GLY A 66 -0.845 -8.166 -2.438 1.00 0.19 C ATOM 135 C GLY A 66 0.016 -7.190 -3.225 1.00 0.22 C ATOM 136 O GLY A 66 1.120 -7.539 -3.640 1.00 0.43 O ATOM 0 H GLY A 66 -2.066 -7.405 -0.913 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.259 -8.557 -1.606 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.090 -9.012 -3.080 1.00 0.19 H new ATOM 140 N LYS A 67 -0.468 -5.977 -3.437 1.00 0.18 N ATOM 141 CA LYS A 67 0.286 -4.989 -4.197 1.00 0.22 C ATOM 142 C LYS A 67 1.187 -4.184 -3.265 1.00 0.21 C ATOM 143 O LYS A 67 0.766 -3.791 -2.178 1.00 0.28 O ATOM 144 CB LYS A 67 -0.679 -4.084 -4.951 1.00 0.30 C ATOM 145 CG LYS A 67 -1.526 -4.836 -5.966 1.00 0.42 C ATOM 146 CD LYS A 67 -2.764 -4.052 -6.349 1.00 1.31 C ATOM 147 CE LYS A 67 -3.546 -4.744 -7.457 1.00 1.76 C ATOM 148 NZ LYS A 67 -4.059 -6.080 -7.043 1.00 2.07 N ATOM 0 H LYS A 67 -1.373 -5.653 -3.097 1.00 0.18 H new ATOM 0 HA LYS A 67 0.924 -5.494 -4.922 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.334 -3.585 -4.237 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.114 -3.305 -5.463 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.932 -5.038 -6.858 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.819 -5.801 -5.553 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.403 -3.929 -5.474 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.476 -3.053 -6.676 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -4.383 -4.113 -7.755 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -2.906 -4.859 -8.332 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -4.668 -6.466 -7.793 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -3.259 -6.724 -6.881 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -4.609 -5.984 -6.166 1.00 2.07 H new ATOM 162 N ARG A 68 2.424 -3.953 -3.680 1.00 0.30 N ATOM 163 CA ARG A 68 3.406 -3.327 -2.819 1.00 0.34 C ATOM 164 C ARG A 68 3.968 -2.032 -3.399 1.00 0.26 C ATOM 165 O ARG A 68 3.775 -1.720 -4.573 1.00 0.31 O ATOM 166 CB ARG A 68 4.526 -4.311 -2.547 1.00 0.56 C ATOM 167 CG ARG A 68 5.105 -4.923 -3.793 1.00 0.83 C ATOM 168 CD ARG A 68 6.209 -5.913 -3.464 1.00 0.81 C ATOM 169 NE ARG A 68 6.656 -6.648 -4.642 1.00 1.47 N ATOM 170 CZ ARG A 68 6.972 -7.943 -4.634 1.00 2.02 C ATOM 171 NH1 ARG A 68 6.874 -8.645 -3.512 1.00 2.22 N ATOM 172 NH2 ARG A 68 7.380 -8.533 -5.749 1.00 2.91 N ATOM 0 H ARG A 68 2.768 -4.192 -4.610 1.00 0.30 H new ATOM 0 HA ARG A 68 2.905 -3.055 -1.890 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.320 -3.803 -1.999 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.152 -5.106 -1.902 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.317 -5.427 -4.352 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.499 -4.137 -4.437 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.054 -5.381 -3.027 1.00 0.81 H new ATOM 0 HD3 ARG A 68 5.852 -6.617 -2.712 1.00 0.81 H new ATOM 0 HE ARG A 68 6.731 -6.141 -5.524 1.00 1.47 H new ATOM 0 HH11 ARG A 68 6.556 -8.194 -2.654 1.00 2.22 H new ATOM 0 HH12 ARG A 68 7.116 -9.636 -3.508 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.452 -7.996 -6.613 1.00 2.91 H new ATOM 0 HH22 ARG A 68 7.622 -9.524 -5.743 1.00 2.91 H new ATOM 186 N PHE A 69 4.684 -1.297 -2.548 1.00 0.24 N ATOM 187 CA PHE A 69 5.231 0.008 -2.878 1.00 0.23 C ATOM 188 C PHE A 69 6.521 0.225 -2.115 1.00 0.26 C ATOM 189 O PHE A 69 6.718 -0.305 -1.020 1.00 0.46 O ATOM 190 CB PHE A 69 4.227 1.119 -2.540 1.00 0.29 C ATOM 191 CG PHE A 69 3.108 1.243 -3.539 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.293 1.956 -4.709 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.883 0.636 -3.315 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.278 2.064 -5.642 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.863 0.743 -4.242 1.00 0.48 C ATOM 196 CZ PHE A 69 1.062 1.457 -5.408 1.00 0.52 C ATOM 0 H PHE A 69 4.900 -1.600 -1.598 1.00 0.24 H new ATOM 0 HA PHE A 69 5.432 0.043 -3.949 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.803 0.927 -1.554 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.756 2.070 -2.480 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.243 2.435 -4.897 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.723 0.074 -2.407 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.437 2.623 -6.552 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.089 0.269 -4.055 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.267 1.540 -6.134 1.00 0.52 H new ATOM 206 N VAL A 70 7.403 0.989 -2.725 1.00 0.25 N ATOM 207 CA VAL A 70 8.685 1.325 -2.133 1.00 0.31 C ATOM 208 C VAL A 70 8.468 2.274 -0.976 1.00 0.27 C ATOM 209 O VAL A 70 9.192 2.250 0.020 1.00 0.33 O ATOM 210 CB VAL A 70 9.620 2.027 -3.138 1.00 0.42 C ATOM 211 CG1 VAL A 70 11.064 1.891 -2.703 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.425 1.503 -4.548 1.00 0.71 C ATOM 0 H VAL A 70 7.252 1.397 -3.648 1.00 0.25 H new ATOM 0 HA VAL A 70 9.146 0.391 -1.810 1.00 0.31 H new ATOM 0 HB VAL A 70 9.360 3.086 -3.149 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.710 2.392 -3.424 1.00 0.55 H new ATOM 0 HG12 VAL A 70 11.193 2.347 -1.722 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.330 0.835 -2.650 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.102 2.023 -5.226 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.638 0.434 -4.572 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.395 1.675 -4.861 1.00 0.71 H new ATOM 222 N GLN A 71 7.455 3.112 -1.122 1.00 0.22 N ATOM 223 CA GLN A 71 7.206 4.173 -0.208 1.00 0.22 C ATOM 224 C GLN A 71 6.137 3.760 0.788 1.00 0.21 C ATOM 225 O GLN A 71 5.062 3.298 0.401 1.00 0.20 O ATOM 226 CB GLN A 71 6.737 5.368 -1.020 1.00 0.29 C ATOM 227 CG GLN A 71 7.407 5.477 -2.387 1.00 0.48 C ATOM 228 CD GLN A 71 6.965 6.703 -3.156 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.624 7.728 -2.569 1.00 1.90 O ATOM 230 NE2 GLN A 71 6.969 6.609 -4.476 1.00 1.98 N ATOM 0 H GLN A 71 6.786 3.060 -1.891 1.00 0.22 H new ATOM 0 HA GLN A 71 8.107 4.422 0.353 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.658 5.303 -1.158 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.932 6.280 -0.455 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.489 5.505 -2.256 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.180 4.585 -2.971 1.00 0.48 H new ATOM 0 HE21 GLN A 71 7.259 5.740 -4.925 1.00 1.98 H new ATOM 0 HE22 GLN A 71 6.682 7.405 -5.045 1.00 1.98 H new ATOM 239 N SER A 72 6.439 3.934 2.066 1.00 0.28 N ATOM 240 CA SER A 72 5.483 3.674 3.126 1.00 0.34 C ATOM 241 C SER A 72 4.238 4.519 2.921 1.00 0.28 C ATOM 242 O SER A 72 3.112 4.047 3.074 1.00 0.33 O ATOM 243 CB SER A 72 6.131 3.984 4.473 1.00 0.46 C ATOM 244 OG SER A 72 7.028 5.079 4.351 1.00 1.52 O ATOM 0 H SER A 72 7.349 4.258 2.394 1.00 0.28 H new ATOM 0 HA SER A 72 5.188 2.625 3.107 1.00 0.34 H new ATOM 0 HB2 SER A 72 5.361 4.216 5.209 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.666 3.107 4.837 1.00 0.46 H new ATOM 0 HG SER A 72 7.435 5.267 5.223 1.00 1.52 H new ATOM 250 N SER A 73 4.457 5.769 2.540 1.00 0.25 N ATOM 251 CA SER A 73 3.377 6.695 2.282 1.00 0.29 C ATOM 252 C SER A 73 2.521 6.222 1.108 1.00 0.24 C ATOM 253 O SER A 73 1.299 6.285 1.165 1.00 0.24 O ATOM 254 CB SER A 73 3.956 8.078 1.998 1.00 0.39 C ATOM 255 OG SER A 73 4.890 8.444 3.005 1.00 1.39 O ATOM 0 H SER A 73 5.387 6.164 2.403 1.00 0.25 H new ATOM 0 HA SER A 73 2.735 6.745 3.162 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.444 8.081 1.023 1.00 0.39 H new ATOM 0 HB3 SER A 73 3.152 8.813 1.955 1.00 0.39 H new ATOM 0 HG SER A 73 5.253 9.332 2.807 1.00 1.39 H new ATOM 261 N GLN A 74 3.163 5.692 0.069 1.00 0.21 N ATOM 262 CA GLN A 74 2.450 5.301 -1.135 1.00 0.22 C ATOM 263 C GLN A 74 1.675 4.026 -0.866 1.00 0.17 C ATOM 264 O GLN A 74 0.590 3.828 -1.397 1.00 0.16 O ATOM 265 CB GLN A 74 3.412 5.090 -2.309 1.00 0.26 C ATOM 266 CG GLN A 74 2.708 4.925 -3.648 1.00 0.95 C ATOM 267 CD GLN A 74 2.017 6.187 -4.134 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.581 7.025 -3.344 1.00 2.23 O ATOM 269 NE2 GLN A 74 1.906 6.326 -5.447 1.00 1.85 N ATOM 0 H GLN A 74 4.169 5.526 0.040 1.00 0.21 H new ATOM 0 HA GLN A 74 1.763 6.103 -1.406 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.093 5.939 -2.368 1.00 0.26 H new ATOM 0 HB3 GLN A 74 4.020 4.206 -2.116 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.436 4.610 -4.395 1.00 0.95 H new ATOM 0 HG3 GLN A 74 1.971 4.127 -3.565 1.00 0.95 H new ATOM 0 HE21 GLN A 74 2.280 5.610 -6.069 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.446 7.149 -5.836 1.00 1.85 H new ATOM 278 N LEU A 75 2.232 3.172 -0.016 1.00 0.19 N ATOM 279 CA LEU A 75 1.583 1.927 0.335 1.00 0.22 C ATOM 280 C LEU A 75 0.378 2.224 1.216 1.00 0.18 C ATOM 281 O LEU A 75 -0.676 1.623 1.057 1.00 0.20 O ATOM 282 CB LEU A 75 2.577 0.994 1.043 1.00 0.36 C ATOM 283 CG LEU A 75 2.222 -0.502 1.039 1.00 0.75 C ATOM 284 CD1 LEU A 75 0.976 -0.771 1.848 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.035 -1.008 -0.379 1.00 1.87 C ATOM 0 H LEU A 75 3.132 3.324 0.440 1.00 0.19 H new ATOM 0 HA LEU A 75 1.239 1.420 -0.567 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.554 1.116 0.576 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.676 1.320 2.078 1.00 0.36 H new ATOM 0 HG LEU A 75 3.054 -1.037 1.498 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.751 -1.837 1.826 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.136 -0.455 2.879 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.140 -0.215 1.424 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.785 -2.069 -0.357 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.228 -0.455 -0.859 1.00 1.87 H new ATOM 0 HD23 LEU A 75 2.958 -0.865 -0.941 1.00 1.87 H new ATOM 297 N ALA A 76 0.520 3.169 2.127 1.00 0.21 N ATOM 298 CA ALA A 76 -0.596 3.544 2.978 1.00 0.23 C ATOM 299 C ALA A 76 -1.569 4.418 2.209 1.00 0.15 C ATOM 300 O ALA A 76 -2.745 4.492 2.555 1.00 0.19 O ATOM 301 CB ALA A 76 -0.115 4.246 4.239 1.00 0.34 C ATOM 0 H ALA A 76 1.383 3.685 2.296 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.113 2.635 3.286 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.973 4.514 4.856 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.540 3.579 4.799 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.433 5.148 3.967 1.00 0.34 H new ATOM 307 N ASN A 77 -1.080 5.080 1.165 1.00 0.14 N ATOM 308 CA ASN A 77 -1.969 5.757 0.228 1.00 0.16 C ATOM 309 C ASN A 77 -2.736 4.700 -0.558 1.00 0.15 C ATOM 310 O ASN A 77 -3.915 4.857 -0.869 1.00 0.21 O ATOM 311 CB ASN A 77 -1.176 6.665 -0.718 1.00 0.23 C ATOM 312 CG ASN A 77 -2.062 7.394 -1.707 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.314 6.908 -2.809 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.541 8.563 -1.321 1.00 1.33 N ATOM 0 H ASN A 77 -0.087 5.162 0.948 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.667 6.389 0.777 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.617 7.394 -0.132 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.446 6.066 -1.263 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.144 9.098 -1.945 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.308 8.930 -0.398 1.00 1.33 H new ATOM 321 N HIS A 78 -2.040 3.611 -0.853 1.00 0.13 N ATOM 322 CA HIS A 78 -2.631 2.423 -1.443 1.00 0.15 C ATOM 323 C HIS A 78 -3.686 1.829 -0.508 1.00 0.15 C ATOM 324 O HIS A 78 -4.732 1.357 -0.952 1.00 0.22 O ATOM 325 CB HIS A 78 -1.511 1.409 -1.715 1.00 0.20 C ATOM 326 CG HIS A 78 -1.967 0.046 -2.105 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.084 -0.392 -3.403 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.302 -0.996 -1.321 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.475 -1.664 -3.371 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.625 -2.085 -2.122 1.00 0.38 N ATOM 0 H HIS A 78 -1.037 3.529 -0.686 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.128 2.680 -2.378 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.873 1.801 -2.507 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.894 1.326 -0.820 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.317 -0.987 -0.241 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.647 -2.273 -4.246 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.916 -3.013 -1.814 1.00 0.38 H new ATOM 338 N ILE A 79 -3.395 1.841 0.790 1.00 0.18 N ATOM 339 CA ILE A 79 -4.329 1.358 1.792 1.00 0.26 C ATOM 340 C ILE A 79 -5.504 2.317 1.927 1.00 0.27 C ATOM 341 O ILE A 79 -6.646 1.900 2.091 1.00 0.34 O ATOM 342 CB ILE A 79 -3.645 1.196 3.163 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.439 0.276 3.041 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.625 0.642 4.175 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.782 -1.084 2.497 1.00 0.70 C ATOM 0 H ILE A 79 -2.513 2.183 1.170 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.688 0.383 1.464 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.307 2.175 3.504 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -1.698 0.743 2.392 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.977 0.162 4.022 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.129 0.532 5.139 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.468 1.325 4.276 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -4.984 -0.331 3.839 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.878 -1.690 2.435 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -3.500 -1.570 3.158 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.217 -0.979 1.503 1.00 0.70 H new ATOM 357 N ARG A 80 -5.220 3.607 1.866 1.00 0.28 N ATOM 358 CA ARG A 80 -6.251 4.615 1.838 1.00 0.38 C ATOM 359 C ARG A 80 -7.109 4.502 0.583 1.00 0.43 C ATOM 360 O ARG A 80 -8.242 4.980 0.547 1.00 0.58 O ATOM 361 CB ARG A 80 -5.594 5.975 1.928 1.00 0.47 C ATOM 362 CG ARG A 80 -5.240 6.359 3.348 1.00 0.74 C ATOM 363 CD ARG A 80 -6.494 6.504 4.196 1.00 1.32 C ATOM 364 NE ARG A 80 -6.198 6.730 5.608 1.00 2.27 N ATOM 365 CZ ARG A 80 -7.080 6.522 6.584 1.00 3.19 C ATOM 366 NH1 ARG A 80 -8.295 6.064 6.295 1.00 3.47 N ATOM 367 NH2 ARG A 80 -6.755 6.770 7.844 1.00 4.21 N ATOM 0 H ARG A 80 -4.270 3.978 1.835 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.920 4.472 2.687 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.690 5.978 1.319 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.264 6.726 1.509 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.587 5.602 3.782 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.685 7.297 3.348 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -7.090 7.334 3.817 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -7.101 5.604 4.096 1.00 1.32 H new ATOM 0 HE ARG A 80 -5.268 7.064 5.860 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.551 5.872 5.326 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -8.971 5.904 7.042 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -5.825 7.122 8.071 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -7.435 6.609 8.587 1.00 4.21 H new ATOM 381 N HIS A 81 -6.569 3.853 -0.437 1.00 0.41 N ATOM 382 CA HIS A 81 -7.317 3.587 -1.659 1.00 0.53 C ATOM 383 C HIS A 81 -8.293 2.426 -1.423 1.00 0.51 C ATOM 384 O HIS A 81 -9.130 2.114 -2.268 1.00 0.64 O ATOM 385 CB HIS A 81 -6.347 3.265 -2.803 1.00 0.65 C ATOM 386 CG HIS A 81 -6.926 3.433 -4.172 1.00 1.29 C ATOM 387 ND1 HIS A 81 -6.930 2.429 -5.114 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.486 4.510 -4.770 1.00 1.98 C ATOM 389 CE1 HIS A 81 -7.465 2.881 -6.231 1.00 2.90 C ATOM 390 NE2 HIS A 81 -7.812 4.139 -6.049 1.00 2.72 N ATOM 0 H HIS A 81 -5.612 3.499 -0.444 1.00 0.41 H new ATOM 0 HA HIS A 81 -7.892 4.471 -1.937 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -5.471 3.907 -2.711 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.002 2.237 -2.692 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -7.646 5.480 -4.323 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -7.597 2.315 -7.142 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -8.252 4.739 -6.746 1.00 2.72 H new ATOM 399 N HIS A 82 -8.172 1.800 -0.253 1.00 0.45 N ATOM 400 CA HIS A 82 -9.067 0.721 0.167 1.00 0.51 C ATOM 401 C HIS A 82 -10.239 1.270 0.969 1.00 0.76 C ATOM 402 O HIS A 82 -11.032 0.509 1.533 1.00 0.92 O ATOM 403 CB HIS A 82 -8.312 -0.298 1.026 1.00 0.46 C ATOM 404 CG HIS A 82 -7.590 -1.352 0.260 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.097 -1.999 -0.848 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.370 -1.886 0.486 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.181 -2.895 -1.249 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.117 -2.863 -0.465 1.00 0.61 N ATOM 0 H HIS A 82 -7.450 2.026 0.431 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.443 0.235 -0.733 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.593 0.235 1.648 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.021 -0.780 1.699 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.003 -1.828 -1.284 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.698 -1.598 1.281 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.298 -3.553 -2.097 1.00 0.51 H new