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 :FLIP amide:sc= -0.132 F(o=-0.79,f=0.68) USER MOD Set 1.2: A 77 ASN : amide:sc= 0.814 K(o=0.68,f=-5.7!) USER MOD Set 2.1: A 62 CYS SG : rot -144:sc= -1.63 USER MOD Set 2.2: A 65 CYS SG : rot 180:sc= 1.32 USER MOD Set 2.3: A 78 HIS : no HD1:sc= -3.61! C(o=-4.4!,f=-13!) USER MOD Set 2.4: A 82 HIS : no HE2:sc= -0.475 K(o=-4.4,f=-7.1) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -172:sc= -0.0052 (180deg=-0.0731) USER MOD Single : A 71 GLN : amide:sc= -0.24 K(o=-0.24,f=-1.7!) USER MOD Single : A 72 SER OG : rot -92:sc= 1.03 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 81 HIS : no HD1:sc= -0.0611 X(o=-0.061,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.340 -2.450 1.957 1.00 0.55 N ATOM 38 CA TYR A 60 5.944 -2.364 2.346 1.00 0.38 C ATOM 39 C TYR A 60 5.046 -3.025 1.311 1.00 0.31 C ATOM 40 O TYR A 60 5.129 -2.737 0.115 1.00 0.36 O ATOM 41 CB TYR A 60 5.540 -0.906 2.570 1.00 0.57 C ATOM 42 CG TYR A 60 5.959 -0.365 3.917 1.00 0.78 C ATOM 43 CD1 TYR A 60 7.301 -0.249 4.251 1.00 1.01 C ATOM 44 CD2 TYR A 60 5.014 0.035 4.850 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.690 0.246 5.481 1.00 1.21 C ATOM 46 CE2 TYR A 60 5.393 0.533 6.081 1.00 1.14 C ATOM 47 CZ TYR A 60 6.728 0.625 6.396 1.00 1.25 C ATOM 48 OH TYR A 60 7.107 1.124 7.621 1.00 1.48 O ATOM 0 HA TYR A 60 5.818 -2.902 3.285 1.00 0.38 H new ATOM 0 HB2 TYR A 60 5.982 -0.290 1.787 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.458 -0.818 2.472 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.054 -0.551 3.538 1.00 1.01 H new ATOM 0 HD2 TYR A 60 3.964 -0.044 4.610 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.738 0.336 5.725 1.00 1.21 H new ATOM 0 HE2 TYR A 60 4.644 0.849 6.793 1.00 1.14 H new ATOM 0 HH TYR A 60 6.309 1.344 8.146 1.00 1.48 H new ATOM 58 N VAL A 61 4.210 -3.936 1.784 1.00 0.28 N ATOM 59 CA VAL A 61 3.288 -4.661 0.934 1.00 0.24 C ATOM 60 C VAL A 61 1.865 -4.491 1.438 1.00 0.23 C ATOM 61 O VAL A 61 1.615 -4.555 2.644 1.00 0.32 O ATOM 62 CB VAL A 61 3.633 -6.162 0.902 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.661 -6.920 0.019 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.053 -6.366 0.421 1.00 1.04 C ATOM 0 H VAL A 61 4.154 -4.191 2.770 1.00 0.28 H new ATOM 0 HA VAL A 61 3.374 -4.255 -0.074 1.00 0.24 H new ATOM 0 HB VAL A 61 3.548 -6.553 1.916 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.925 -7.978 0.012 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.649 -6.801 0.406 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.710 -6.527 -0.997 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.282 -7.432 0.404 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.159 -5.956 -0.583 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.742 -5.858 1.095 1.00 1.04 H new ATOM 74 N CYS A 62 0.942 -4.264 0.520 1.00 0.19 N ATOM 75 CA CYS A 62 -0.462 -4.150 0.875 1.00 0.24 C ATOM 76 C CYS A 62 -0.987 -5.487 1.362 1.00 0.27 C ATOM 77 O CYS A 62 -1.237 -6.389 0.566 1.00 0.26 O ATOM 78 CB CYS A 62 -1.304 -3.679 -0.314 1.00 0.23 C ATOM 79 SG CYS A 62 -3.074 -3.706 -0.006 1.00 0.38 S ATOM 0 H CYS A 62 1.139 -4.155 -0.475 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.542 -3.409 1.670 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.006 -2.664 -0.579 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.085 -4.310 -1.175 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.698 -4.056 -1.091 1.00 0.38 H new ATOM 84 N GLU A 63 -1.155 -5.602 2.670 1.00 0.42 N ATOM 85 CA GLU A 63 -1.705 -6.805 3.279 1.00 0.54 C ATOM 86 C GLU A 63 -3.060 -7.158 2.671 1.00 0.46 C ATOM 87 O GLU A 63 -3.448 -8.324 2.622 1.00 0.50 O ATOM 88 CB GLU A 63 -1.859 -6.598 4.787 1.00 0.80 C ATOM 89 CG GLU A 63 -2.641 -5.341 5.139 1.00 1.71 C ATOM 90 CD GLU A 63 -2.925 -5.212 6.618 1.00 2.18 C ATOM 91 OE1 GLU A 63 -1.981 -4.928 7.385 1.00 2.53 O ATOM 92 OE2 GLU A 63 -4.089 -5.403 7.022 1.00 2.79 O ATOM 0 H GLU A 63 -0.916 -4.869 3.337 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.017 -7.628 3.088 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -2.362 -7.464 5.217 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -0.871 -6.544 5.243 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -2.081 -4.467 4.805 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -3.584 -5.343 4.593 1.00 1.71 H new ATOM 99 N ARG A 64 -3.764 -6.138 2.194 1.00 0.40 N ATOM 100 CA ARG A 64 -5.118 -6.299 1.713 1.00 0.39 C ATOM 101 C ARG A 64 -5.197 -6.894 0.305 1.00 0.32 C ATOM 102 O ARG A 64 -6.095 -7.688 0.041 1.00 0.45 O ATOM 103 CB ARG A 64 -5.842 -4.960 1.777 1.00 0.50 C ATOM 104 CG ARG A 64 -5.842 -4.364 3.169 1.00 0.63 C ATOM 105 CD ARG A 64 -6.771 -3.169 3.279 1.00 0.82 C ATOM 106 NE ARG A 64 -8.156 -3.497 2.942 1.00 1.53 N ATOM 107 CZ ARG A 64 -9.210 -2.799 3.368 1.00 1.79 C ATOM 108 NH1 ARG A 64 -9.054 -1.825 4.257 1.00 1.41 N ATOM 109 NH2 ARG A 64 -10.426 -3.107 2.938 1.00 2.77 N ATOM 0 H ARG A 64 -3.409 -5.184 2.133 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.609 -7.020 2.367 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.368 -4.262 1.087 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.871 -5.091 1.442 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -6.144 -5.125 3.889 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.829 -4.060 3.433 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.732 -2.776 4.295 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.418 -2.378 2.618 1.00 0.82 H new ATOM 0 HE ARG A 64 -8.326 -4.307 2.346 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.125 -1.607 4.617 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.863 -1.294 4.579 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -10.555 -3.877 2.282 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -11.232 -2.574 3.263 1.00 2.77 H new ATOM 123 N CYS A 65 -4.299 -6.536 -0.622 1.00 0.22 N ATOM 124 CA CYS A 65 -4.422 -7.117 -1.964 1.00 0.22 C ATOM 125 C CYS A 65 -3.090 -7.637 -2.517 1.00 0.19 C ATOM 126 O CYS A 65 -3.053 -8.239 -3.593 1.00 0.34 O ATOM 127 CB CYS A 65 -5.075 -6.122 -2.932 1.00 0.30 C ATOM 128 SG CYS A 65 -4.027 -4.744 -3.407 1.00 0.37 S ATOM 0 H CYS A 65 -3.524 -5.887 -0.483 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.072 -7.987 -1.869 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.379 -6.657 -3.832 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.982 -5.730 -2.472 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.674 -3.968 -4.225 1.00 0.37 H new ATOM 133 N GLY A 66 -2.005 -7.425 -1.785 1.00 0.14 N ATOM 134 CA GLY A 66 -0.730 -8.013 -2.166 1.00 0.19 C ATOM 135 C GLY A 66 0.181 -7.076 -2.943 1.00 0.22 C ATOM 136 O GLY A 66 1.354 -7.389 -3.153 1.00 0.43 O ATOM 0 H GLY A 66 -1.981 -6.859 -0.937 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.211 -8.342 -1.266 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.918 -8.901 -2.769 1.00 0.19 H new ATOM 140 N LYS A 67 -0.334 -5.931 -3.372 1.00 0.18 N ATOM 141 CA LYS A 67 0.470 -5.011 -4.177 1.00 0.22 C ATOM 142 C LYS A 67 1.475 -4.254 -3.317 1.00 0.21 C ATOM 143 O LYS A 67 1.177 -3.858 -2.191 1.00 0.28 O ATOM 144 CB LYS A 67 -0.409 -4.031 -4.953 1.00 0.30 C ATOM 145 CG LYS A 67 -1.285 -4.693 -6.006 1.00 0.42 C ATOM 146 CD LYS A 67 -0.499 -5.658 -6.879 1.00 1.31 C ATOM 147 CE LYS A 67 0.629 -4.965 -7.624 1.00 1.76 C ATOM 148 NZ LYS A 67 0.133 -3.932 -8.568 1.00 2.07 N ATOM 0 H LYS A 67 -1.286 -5.618 -3.183 1.00 0.18 H new ATOM 0 HA LYS A 67 1.022 -5.615 -4.897 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.045 -3.493 -4.250 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.228 -3.291 -5.437 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.098 -5.228 -5.516 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.740 -3.926 -6.633 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -0.088 -6.455 -6.259 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -1.172 -6.128 -7.596 1.00 1.31 H new ATOM 0 HE2 LYS A 67 1.305 -4.502 -6.905 1.00 1.76 H new ATOM 0 HE3 LYS A 67 1.208 -5.707 -8.173 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 0.923 -3.584 -9.148 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -0.594 -4.347 -9.186 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.278 -3.141 -8.032 1.00 2.07 H new ATOM 162 N ARG A 68 2.673 -4.074 -3.855 1.00 0.30 N ATOM 163 CA ARG A 68 3.772 -3.474 -3.125 1.00 0.34 C ATOM 164 C ARG A 68 4.029 -2.030 -3.514 1.00 0.26 C ATOM 165 O ARG A 68 3.642 -1.574 -4.590 1.00 0.31 O ATOM 166 CB ARG A 68 5.023 -4.278 -3.391 1.00 0.56 C ATOM 167 CG ARG A 68 4.869 -5.707 -2.977 1.00 0.83 C ATOM 168 CD ARG A 68 6.141 -6.491 -3.206 1.00 0.81 C ATOM 169 NE ARG A 68 5.957 -7.912 -2.928 1.00 1.47 N ATOM 170 CZ ARG A 68 6.830 -8.662 -2.258 1.00 2.02 C ATOM 171 NH1 ARG A 68 7.914 -8.114 -1.720 1.00 2.22 N ATOM 172 NH2 ARG A 68 6.597 -9.957 -2.104 1.00 2.91 N ATOM 0 H ARG A 68 2.907 -4.341 -4.811 1.00 0.30 H new ATOM 0 HA ARG A 68 3.502 -3.480 -2.069 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.264 -4.232 -4.453 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.861 -3.833 -2.854 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.596 -5.754 -1.923 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.053 -6.163 -3.538 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.468 -6.361 -4.238 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.932 -6.095 -2.569 1.00 0.81 H new ATOM 0 HE ARG A 68 5.106 -8.359 -3.269 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.082 -7.113 -1.819 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.578 -8.694 -1.208 1.00 2.22 H new ATOM 0 HH21 ARG A 68 5.753 -10.374 -2.497 1.00 2.91 H new ATOM 0 HH22 ARG A 68 7.261 -10.537 -1.592 1.00 2.91 H new ATOM 186 N PHE A 69 4.727 -1.342 -2.624 1.00 0.24 N ATOM 187 CA PHE A 69 5.147 0.038 -2.835 1.00 0.23 C ATOM 188 C PHE A 69 6.447 0.296 -2.114 1.00 0.26 C ATOM 189 O PHE A 69 6.675 -0.177 -1.001 1.00 0.46 O ATOM 190 CB PHE A 69 4.087 1.037 -2.379 1.00 0.29 C ATOM 191 CG PHE A 69 2.995 1.219 -3.390 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.168 2.054 -4.478 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.783 0.571 -3.232 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.150 2.238 -5.390 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.764 0.749 -4.143 1.00 0.48 C ATOM 196 CZ PHE A 69 1.008 1.530 -5.298 1.00 0.52 C ATOM 0 H PHE A 69 5.021 -1.727 -1.727 1.00 0.24 H new ATOM 0 HA PHE A 69 5.288 0.179 -3.907 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.654 0.697 -1.438 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.560 1.999 -2.183 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.109 2.567 -4.615 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.633 -0.082 -2.385 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.270 2.958 -6.186 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.204 0.300 -3.978 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.284 1.558 -6.099 1.00 0.52 H new ATOM 206 N VAL A 70 7.298 1.030 -2.792 1.00 0.25 N ATOM 207 CA VAL A 70 8.611 1.349 -2.321 1.00 0.31 C ATOM 208 C VAL A 70 8.540 2.373 -1.200 1.00 0.27 C ATOM 209 O VAL A 70 9.382 2.388 -0.305 1.00 0.33 O ATOM 210 CB VAL A 70 9.447 1.898 -3.489 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.826 2.276 -3.024 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.518 0.885 -4.620 1.00 0.71 C ATOM 0 H VAL A 70 7.085 1.428 -3.707 1.00 0.25 H new ATOM 0 HA VAL A 70 9.081 0.447 -1.929 1.00 0.31 H new ATOM 0 HB VAL A 70 8.958 2.796 -3.867 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.401 2.662 -3.866 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.752 3.043 -2.253 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.326 1.398 -2.616 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.114 1.293 -5.437 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.980 -0.033 -4.257 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.512 0.668 -4.978 1.00 0.71 H new ATOM 222 N GLN A 71 7.528 3.229 -1.250 1.00 0.22 N ATOM 223 CA GLN A 71 7.335 4.223 -0.247 1.00 0.22 C ATOM 224 C GLN A 71 6.240 3.790 0.713 1.00 0.21 C ATOM 225 O GLN A 71 5.141 3.414 0.295 1.00 0.20 O ATOM 226 CB GLN A 71 6.956 5.524 -0.924 1.00 0.29 C ATOM 227 CG GLN A 71 8.048 6.086 -1.815 1.00 0.48 C ATOM 228 CD GLN A 71 8.097 7.603 -1.787 1.00 1.22 C ATOM 229 OE1 GLN A 71 7.758 8.227 -0.782 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.517 8.208 -2.886 1.00 1.98 N ATOM 0 H GLN A 71 6.829 3.240 -1.992 1.00 0.22 H new ATOM 0 HA GLN A 71 8.254 4.359 0.323 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.058 5.365 -1.521 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.706 6.261 -0.161 1.00 0.29 H new ATOM 0 HG2 GLN A 71 9.012 5.689 -1.498 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.886 5.750 -2.839 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.790 7.656 -3.699 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.568 9.226 -2.920 1.00 1.98 H new ATOM 239 N SER A 72 6.556 3.857 2.001 1.00 0.28 N ATOM 240 CA SER A 72 5.617 3.507 3.055 1.00 0.34 C ATOM 241 C SER A 72 4.338 4.322 2.917 1.00 0.28 C ATOM 242 O SER A 72 3.233 3.804 3.068 1.00 0.33 O ATOM 243 CB SER A 72 6.260 3.775 4.416 1.00 0.46 C ATOM 244 OG SER A 72 7.594 3.294 4.448 1.00 1.52 O ATOM 0 H SER A 72 7.470 4.155 2.342 1.00 0.28 H new ATOM 0 HA SER A 72 5.365 2.450 2.972 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.250 4.845 4.623 1.00 0.46 H new ATOM 0 HB3 SER A 72 5.676 3.293 5.200 1.00 0.46 H new ATOM 0 HG SER A 72 7.603 2.378 4.796 1.00 1.52 H new ATOM 250 N SER A 73 4.505 5.596 2.591 1.00 0.25 N ATOM 251 CA SER A 73 3.386 6.503 2.437 1.00 0.29 C ATOM 252 C SER A 73 2.514 6.109 1.250 1.00 0.24 C ATOM 253 O SER A 73 1.297 6.219 1.314 1.00 0.24 O ATOM 254 CB SER A 73 3.905 7.932 2.282 1.00 0.39 C ATOM 255 OG SER A 73 4.992 7.980 1.371 1.00 1.39 O ATOM 0 H SER A 73 5.416 6.024 2.427 1.00 0.25 H new ATOM 0 HA SER A 73 2.763 6.445 3.329 1.00 0.29 H new ATOM 0 HB2 SER A 73 3.101 8.579 1.930 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.221 8.316 3.252 1.00 0.39 H new ATOM 0 HG SER A 73 5.307 8.904 1.286 1.00 1.39 H new ATOM 261 N GLN A 74 3.134 5.607 0.186 1.00 0.21 N ATOM 262 CA GLN A 74 2.404 5.267 -1.023 1.00 0.22 C ATOM 263 C GLN A 74 1.653 3.964 -0.823 1.00 0.17 C ATOM 264 O GLN A 74 0.573 3.770 -1.369 1.00 0.16 O ATOM 265 CB GLN A 74 3.351 5.168 -2.222 1.00 0.26 C ATOM 266 CG GLN A 74 4.081 6.468 -2.522 1.00 0.95 C ATOM 267 CD GLN A 74 3.138 7.622 -2.811 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.007 7.328 -3.434 1.00 2.23 O flip ATOM 269 NE2 GLN A 74 3.435 8.774 -2.499 1.00 1.85 N flip ATOM 0 H GLN A 74 4.137 5.428 0.140 1.00 0.21 H new ATOM 0 HA GLN A 74 1.685 6.059 -1.231 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.084 4.383 -2.033 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.782 4.868 -3.102 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.715 6.727 -1.674 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.739 6.320 -3.378 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.316 8.962 -2.020 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.801 9.542 -2.720 1.00 1.85 H new ATOM 278 N LEU A 75 2.225 3.084 -0.013 1.00 0.19 N ATOM 279 CA LEU A 75 1.571 1.841 0.339 1.00 0.22 C ATOM 280 C LEU A 75 0.380 2.155 1.234 1.00 0.18 C ATOM 281 O LEU A 75 -0.700 1.579 1.087 1.00 0.20 O ATOM 282 CB LEU A 75 2.575 0.911 1.045 1.00 0.36 C ATOM 283 CG LEU A 75 2.225 -0.583 1.079 1.00 0.75 C ATOM 284 CD1 LEU A 75 0.952 -0.828 1.859 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.096 -1.135 -0.330 1.00 1.87 C ATOM 0 H LEU A 75 3.143 3.213 0.412 1.00 0.19 H new ATOM 0 HA LEU A 75 1.214 1.329 -0.554 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.543 1.023 0.557 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.694 1.256 2.072 1.00 0.36 H new ATOM 0 HG LEU A 75 3.038 -1.104 1.585 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.729 -1.895 1.866 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.080 -0.477 2.883 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.129 -0.289 1.391 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.848 -2.195 -0.284 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.308 -0.600 -0.860 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.040 -1.006 -0.859 1.00 1.87 H new ATOM 297 N ALA A 76 0.577 3.091 2.147 1.00 0.21 N ATOM 298 CA ALA A 76 -0.503 3.546 2.998 1.00 0.23 C ATOM 299 C ALA A 76 -1.544 4.276 2.171 1.00 0.15 C ATOM 300 O ALA A 76 -2.734 4.113 2.404 1.00 0.19 O ATOM 301 CB ALA A 76 0.028 4.431 4.113 1.00 0.34 C ATOM 0 H ALA A 76 1.473 3.548 2.316 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.976 2.679 3.459 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.800 4.762 4.740 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.739 3.868 4.717 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.526 5.299 3.682 1.00 0.34 H new ATOM 307 N ASN A 77 -1.102 5.062 1.190 1.00 0.14 N ATOM 308 CA ASN A 77 -2.041 5.706 0.273 1.00 0.16 C ATOM 309 C ASN A 77 -2.836 4.645 -0.464 1.00 0.15 C ATOM 310 O ASN A 77 -4.051 4.752 -0.621 1.00 0.21 O ATOM 311 CB ASN A 77 -1.321 6.603 -0.739 1.00 0.23 C ATOM 312 CG ASN A 77 -0.745 7.859 -0.118 1.00 0.57 C ATOM 313 OD1 ASN A 77 -1.237 8.353 0.897 1.00 1.32 O ATOM 314 ND2 ASN A 77 0.292 8.395 -0.736 1.00 1.33 N ATOM 0 H ASN A 77 -0.119 5.266 1.011 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.708 6.335 0.862 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.517 6.037 -1.210 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -2.019 6.883 -1.528 1.00 0.23 H new ATOM 0 HD21 ASN A 77 0.715 9.250 -0.375 1.00 1.33 H new ATOM 0 HD22 ASN A 77 0.670 7.954 -1.575 1.00 1.33 H new ATOM 321 N HIS A 78 -2.129 3.607 -0.888 1.00 0.13 N ATOM 322 CA HIS A 78 -2.719 2.471 -1.575 1.00 0.15 C ATOM 323 C HIS A 78 -3.860 1.865 -0.759 1.00 0.15 C ATOM 324 O HIS A 78 -4.973 1.689 -1.252 1.00 0.22 O ATOM 325 CB HIS A 78 -1.617 1.438 -1.804 1.00 0.20 C ATOM 326 CG HIS A 78 -2.063 0.159 -2.422 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.129 -0.068 -3.777 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.413 -1.001 -1.827 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.500 -1.335 -3.961 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.689 -1.953 -2.799 1.00 0.38 N ATOM 0 H HIS A 78 -1.120 3.531 -0.763 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.142 2.794 -2.526 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.852 1.882 -2.440 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.146 1.215 -0.847 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.470 -1.163 -0.761 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.630 -1.799 -4.928 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.976 -2.921 -2.653 1.00 0.38 H new ATOM 338 N ILE A 79 -3.572 1.551 0.491 1.00 0.18 N ATOM 339 CA ILE A 79 -4.539 0.916 1.363 1.00 0.26 C ATOM 340 C ILE A 79 -5.592 1.904 1.872 1.00 0.27 C ATOM 341 O ILE A 79 -6.744 1.533 2.094 1.00 0.34 O ATOM 342 CB ILE A 79 -3.816 0.237 2.527 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.979 -0.903 1.963 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.796 -0.261 3.577 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.264 -1.697 3.010 1.00 0.70 C ATOM 0 H ILE A 79 -2.667 1.728 0.927 1.00 0.18 H new ATOM 0 HA ILE A 79 -5.072 0.162 0.784 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.170 0.957 3.029 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.626 -1.569 1.392 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.247 -0.495 1.266 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.248 -0.738 4.389 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.367 0.580 3.970 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.477 -0.983 3.126 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.688 -2.491 2.535 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.591 -1.044 3.566 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.991 -2.135 3.694 1.00 0.70 H new ATOM 357 N ARG A 80 -5.211 3.161 2.053 1.00 0.28 N ATOM 358 CA ARG A 80 -6.163 4.191 2.395 1.00 0.38 C ATOM 359 C ARG A 80 -7.117 4.473 1.237 1.00 0.43 C ATOM 360 O ARG A 80 -8.128 5.152 1.406 1.00 0.58 O ATOM 361 CB ARG A 80 -5.420 5.446 2.804 1.00 0.47 C ATOM 362 CG ARG A 80 -4.874 5.379 4.220 1.00 0.74 C ATOM 363 CD ARG A 80 -4.295 6.708 4.661 1.00 1.32 C ATOM 364 NE ARG A 80 -3.162 7.118 3.836 1.00 2.27 N ATOM 365 CZ ARG A 80 -1.946 7.363 4.317 1.00 3.19 C ATOM 366 NH1 ARG A 80 -1.718 7.305 5.623 1.00 3.47 N ATOM 367 NH2 ARG A 80 -0.960 7.690 3.495 1.00 4.21 N ATOM 0 H ARG A 80 -4.248 3.485 1.967 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.769 3.845 3.232 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.596 5.616 2.111 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.090 6.302 2.719 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.670 5.084 4.903 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.104 4.610 4.277 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -5.070 7.473 4.616 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -3.978 6.637 5.701 1.00 1.32 H new ATOM 0 HE ARG A 80 -3.312 7.223 2.832 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -2.477 7.072 6.263 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -0.784 7.494 5.986 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -1.133 7.754 2.492 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -0.028 7.878 3.865 1.00 4.21 H new ATOM 381 N HIS A 81 -6.793 3.951 0.059 1.00 0.41 N ATOM 382 CA HIS A 81 -7.692 4.035 -1.087 1.00 0.53 C ATOM 383 C HIS A 81 -8.519 2.762 -1.220 1.00 0.51 C ATOM 384 O HIS A 81 -9.304 2.620 -2.155 1.00 0.64 O ATOM 385 CB HIS A 81 -6.916 4.283 -2.384 1.00 0.65 C ATOM 386 CG HIS A 81 -6.421 5.686 -2.535 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.180 5.991 -3.045 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.012 6.871 -2.254 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.026 7.301 -3.068 1.00 2.90 C ATOM 390 NE2 HIS A 81 -6.126 7.859 -2.595 1.00 2.72 N ATOM 0 H HIS A 81 -5.916 3.466 -0.128 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.361 4.878 -0.916 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.066 3.602 -2.423 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.557 4.041 -3.232 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -7.999 7.012 -1.838 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -4.149 7.828 -3.415 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -6.289 8.861 -2.499 1.00 2.72 H new ATOM 399 N HIS A 82 -8.340 1.837 -0.282 1.00 0.45 N ATOM 400 CA HIS A 82 -9.099 0.591 -0.280 1.00 0.51 C ATOM 401 C HIS A 82 -10.488 0.808 0.307 1.00 0.76 C ATOM 402 O HIS A 82 -10.791 0.343 1.409 1.00 0.92 O ATOM 403 CB HIS A 82 -8.367 -0.506 0.505 1.00 0.46 C ATOM 404 CG HIS A 82 -7.636 -1.499 -0.344 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.139 -2.090 -1.489 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.406 -2.018 -0.167 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.202 -2.937 -1.955 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.136 -2.922 -1.179 1.00 0.61 N ATOM 0 H HIS A 82 -7.676 1.927 0.487 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.198 0.265 -1.315 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.656 -0.035 1.184 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.092 -1.038 1.121 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.054 -1.916 -1.905 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.734 -1.767 0.640 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.309 -3.545 -2.842 1.00 0.51 H new