USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 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 -142:sc= -6.16! USER MOD Set 1.2: A 65 CYS SG : rot 177:sc= 0.836 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -2.18 K(o=-8.4,f=-18!) USER MOD Set 1.4: A 82 HIS : no HE2:sc= -0.868 K(o=-8.4,f=-11) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.0458 K(o=-0.046,f=-1.1!) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 74 GLN : amide:sc= -0.399 X(o=-0.4,f=-0.14) USER MOD Single : A 77 ASN : amide:sc= -0.972 K(o=-0.97,f=0) USER MOD Single : A 81 HIS : no HD1:sc=-0.00625 X(o=-0.0062,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.297 -3.428 1.981 1.00 0.55 N ATOM 38 CA TYR A 60 6.040 -2.707 2.067 1.00 0.38 C ATOM 39 C TYR A 60 5.042 -3.272 1.075 1.00 0.31 C ATOM 40 O TYR A 60 5.047 -2.920 -0.105 1.00 0.36 O ATOM 41 CB TYR A 60 6.256 -1.216 1.808 1.00 0.57 C ATOM 42 CG TYR A 60 7.013 -0.509 2.904 1.00 0.78 C ATOM 43 CD1 TYR A 60 8.377 -0.703 3.052 1.00 1.01 C ATOM 44 CD2 TYR A 60 6.369 0.346 3.790 1.00 0.90 C ATOM 45 CE1 TYR A 60 9.081 -0.070 4.054 1.00 1.21 C ATOM 46 CE2 TYR A 60 7.068 0.985 4.792 1.00 1.14 C ATOM 47 CZ TYR A 60 8.389 0.811 4.917 1.00 1.25 C ATOM 48 OH TYR A 60 9.113 1.400 5.927 1.00 1.48 O ATOM 0 HA TYR A 60 5.642 -2.828 3.074 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.797 -1.095 0.870 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.286 -0.735 1.681 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.897 -1.361 2.371 1.00 1.01 H new ATOM 0 HD2 TYR A 60 5.306 0.512 3.692 1.00 0.90 H new ATOM 0 HE1 TYR A 60 10.140 -0.243 4.177 1.00 1.21 H new ATOM 0 HE2 TYR A 60 6.545 1.631 5.482 1.00 1.14 H new ATOM 0 HH TYR A 60 8.527 1.985 6.452 1.00 1.48 H new ATOM 58 N VAL A 61 4.201 -4.164 1.552 1.00 0.28 N ATOM 59 CA VAL A 61 3.207 -4.788 0.716 1.00 0.24 C ATOM 60 C VAL A 61 1.820 -4.556 1.292 1.00 0.23 C ATOM 61 O VAL A 61 1.624 -4.575 2.509 1.00 0.32 O ATOM 62 CB VAL A 61 3.467 -6.304 0.569 1.00 0.31 C ATOM 63 CG1 VAL A 61 3.521 -6.977 1.924 1.00 0.91 C ATOM 64 CG2 VAL A 61 2.407 -6.956 -0.300 1.00 1.04 C ATOM 0 H VAL A 61 4.189 -4.473 2.524 1.00 0.28 H new ATOM 0 HA VAL A 61 3.270 -4.335 -0.274 1.00 0.24 H new ATOM 0 HB VAL A 61 4.435 -6.429 0.083 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.705 -8.043 1.794 1.00 0.91 H new ATOM 0 HG12 VAL A 61 4.325 -6.540 2.516 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.572 -6.833 2.440 1.00 0.91 H new ATOM 0 HG21 VAL A 61 2.614 -8.023 -0.387 1.00 1.04 H new ATOM 0 HG22 VAL A 61 1.426 -6.812 0.153 1.00 1.04 H new ATOM 0 HG23 VAL A 61 2.419 -6.502 -1.291 1.00 1.04 H new ATOM 74 N CYS A 62 0.874 -4.296 0.416 1.00 0.19 N ATOM 75 CA CYS A 62 -0.513 -4.201 0.807 1.00 0.24 C ATOM 76 C CYS A 62 -1.017 -5.590 1.136 1.00 0.27 C ATOM 77 O CYS A 62 -1.417 -6.323 0.241 1.00 0.26 O ATOM 78 CB CYS A 62 -1.343 -3.629 -0.338 1.00 0.23 C ATOM 79 SG CYS A 62 -3.033 -3.204 0.081 1.00 0.38 S ATOM 0 H CYS A 62 1.043 -4.146 -0.579 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.603 -3.546 1.673 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.844 -2.737 -0.716 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.359 -4.354 -1.151 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.815 -3.505 -0.913 1.00 0.38 H new ATOM 84 N GLU A 63 -0.997 -5.956 2.407 1.00 0.42 N ATOM 85 CA GLU A 63 -1.444 -7.281 2.823 1.00 0.54 C ATOM 86 C GLU A 63 -2.919 -7.486 2.495 1.00 0.46 C ATOM 87 O GLU A 63 -3.448 -8.591 2.612 1.00 0.50 O ATOM 88 CB GLU A 63 -1.213 -7.474 4.318 1.00 0.80 C ATOM 89 CG GLU A 63 0.251 -7.454 4.719 1.00 1.71 C ATOM 90 CD GLU A 63 0.435 -7.659 6.204 1.00 2.18 C ATOM 91 OE1 GLU A 63 0.341 -8.819 6.662 1.00 2.79 O ATOM 92 OE2 GLU A 63 0.654 -6.663 6.925 1.00 2.53 O ATOM 0 H GLU A 63 -0.677 -5.358 3.169 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.862 -8.021 2.274 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.740 -6.690 4.862 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.651 -8.424 4.624 1.00 0.80 H new ATOM 0 HG2 GLU A 63 0.786 -8.234 4.177 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.694 -6.502 4.427 1.00 1.71 H new ATOM 99 N ARG A 64 -3.582 -6.408 2.103 1.00 0.40 N ATOM 100 CA ARG A 64 -4.964 -6.466 1.703 1.00 0.39 C ATOM 101 C ARG A 64 -5.135 -6.936 0.256 1.00 0.32 C ATOM 102 O ARG A 64 -6.108 -7.629 -0.036 1.00 0.45 O ATOM 103 CB ARG A 64 -5.617 -5.107 1.912 1.00 0.50 C ATOM 104 CG ARG A 64 -5.477 -4.607 3.335 1.00 0.63 C ATOM 105 CD ARG A 64 -6.332 -3.379 3.600 1.00 0.82 C ATOM 106 NE ARG A 64 -7.769 -3.645 3.500 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.701 -2.925 4.133 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.343 -1.976 4.991 1.00 1.41 N ATOM 109 NH2 ARG A 64 -9.988 -3.179 3.942 1.00 2.77 N ATOM 0 H ARG A 64 -3.171 -5.476 2.056 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.460 -7.207 2.330 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.169 -4.384 1.231 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.675 -5.173 1.656 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.760 -5.401 4.026 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.432 -4.369 3.533 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.108 -2.996 4.596 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.063 -2.597 2.890 1.00 0.82 H new ATOM 0 HE ARG A 64 -8.076 -4.422 2.915 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.355 -1.795 5.168 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.056 -1.428 5.472 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -10.272 -3.927 3.309 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -10.694 -2.626 4.428 1.00 2.77 H new ATOM 123 N CYS A 65 -4.227 -6.584 -0.668 1.00 0.22 N ATOM 124 CA CYS A 65 -4.399 -7.064 -2.047 1.00 0.22 C ATOM 125 C CYS A 65 -3.129 -7.709 -2.620 1.00 0.19 C ATOM 126 O CYS A 65 -3.140 -8.224 -3.736 1.00 0.34 O ATOM 127 CB CYS A 65 -4.887 -5.935 -2.955 1.00 0.30 C ATOM 128 SG CYS A 65 -3.677 -4.635 -3.221 1.00 0.37 S ATOM 0 H CYS A 65 -3.408 -6.000 -0.500 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.157 -7.846 -2.012 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.171 -6.356 -3.920 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.786 -5.497 -2.521 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.157 -3.759 -4.052 1.00 0.37 H new ATOM 133 N GLY A 66 -2.039 -7.683 -1.865 1.00 0.14 N ATOM 134 CA GLY A 66 -0.825 -8.365 -2.286 1.00 0.19 C ATOM 135 C GLY A 66 0.132 -7.483 -3.072 1.00 0.22 C ATOM 136 O GLY A 66 1.262 -7.886 -3.347 1.00 0.43 O ATOM 0 H GLY A 66 -1.971 -7.202 -0.968 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.311 -8.749 -1.405 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.096 -9.226 -2.897 1.00 0.19 H new ATOM 140 N LYS A 67 -0.303 -6.284 -3.438 1.00 0.18 N ATOM 141 CA LYS A 67 0.517 -5.392 -4.257 1.00 0.22 C ATOM 142 C LYS A 67 1.422 -4.512 -3.389 1.00 0.21 C ATOM 143 O LYS A 67 0.967 -3.901 -2.422 1.00 0.28 O ATOM 144 CB LYS A 67 -0.397 -4.549 -5.142 1.00 0.30 C ATOM 145 CG LYS A 67 -1.336 -5.409 -5.970 1.00 0.42 C ATOM 146 CD LYS A 67 -2.469 -4.604 -6.577 1.00 1.31 C ATOM 147 CE LYS A 67 -1.993 -3.707 -7.706 1.00 1.76 C ATOM 148 NZ LYS A 67 -3.132 -3.153 -8.484 1.00 2.07 N ATOM 0 H LYS A 67 -1.215 -5.905 -3.183 1.00 0.18 H new ATOM 0 HA LYS A 67 1.174 -5.989 -4.889 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -0.980 -3.871 -4.519 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.209 -3.931 -5.805 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.772 -5.896 -6.766 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.750 -6.199 -5.343 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.235 -5.283 -6.953 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.935 -3.995 -5.803 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -1.400 -2.889 -7.296 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.340 -4.273 -8.370 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -2.769 -2.546 -9.246 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -3.683 -3.933 -8.896 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -3.742 -2.592 -7.855 1.00 2.07 H new ATOM 162 N ARG A 68 2.709 -4.482 -3.729 1.00 0.30 N ATOM 163 CA ARG A 68 3.705 -3.765 -2.950 1.00 0.34 C ATOM 164 C ARG A 68 3.921 -2.329 -3.407 1.00 0.26 C ATOM 165 O ARG A 68 3.572 -1.944 -4.525 1.00 0.31 O ATOM 166 CB ARG A 68 5.024 -4.511 -3.031 1.00 0.56 C ATOM 167 CG ARG A 68 4.944 -5.886 -2.431 1.00 0.83 C ATOM 168 CD ARG A 68 6.290 -6.580 -2.423 1.00 0.81 C ATOM 169 NE ARG A 68 6.873 -6.692 -3.760 1.00 1.47 N ATOM 170 CZ ARG A 68 7.441 -7.802 -4.232 1.00 2.02 C ATOM 171 NH1 ARG A 68 7.387 -8.929 -3.534 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.029 -7.792 -5.420 1.00 2.91 N ATOM 0 H ARG A 68 3.086 -4.954 -4.551 1.00 0.30 H new ATOM 0 HA ARG A 68 3.330 -3.717 -1.928 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.330 -4.590 -4.074 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.795 -3.937 -2.516 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.566 -5.815 -1.411 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.230 -6.486 -2.994 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.974 -6.030 -1.777 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.179 -7.576 -1.995 1.00 0.81 H new ATOM 0 HE ARG A 68 6.843 -5.873 -4.367 1.00 1.47 H new ATOM 0 HH11 ARG A 68 6.910 -8.948 -2.633 1.00 2.22 H new ATOM 0 HH12 ARG A 68 7.823 -9.776 -3.899 1.00 2.22 H new ATOM 0 HH21 ARG A 68 8.047 -6.935 -5.973 1.00 2.91 H new ATOM 0 HH22 ARG A 68 8.464 -8.641 -5.781 1.00 2.91 H new ATOM 186 N PHE A 69 4.548 -1.571 -2.516 1.00 0.24 N ATOM 187 CA PHE A 69 4.918 -0.182 -2.738 1.00 0.23 C ATOM 188 C PHE A 69 6.254 0.078 -2.083 1.00 0.26 C ATOM 189 O PHE A 69 6.600 -0.523 -1.073 1.00 0.46 O ATOM 190 CB PHE A 69 3.858 0.775 -2.186 1.00 0.29 C ATOM 191 CG PHE A 69 2.775 1.086 -3.180 1.00 0.32 C ATOM 192 CD1 PHE A 69 1.746 0.188 -3.397 1.00 0.40 C ATOM 193 CD2 PHE A 69 2.773 2.280 -3.877 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.736 0.470 -4.291 1.00 0.48 C ATOM 195 CE2 PHE A 69 1.760 2.573 -4.768 1.00 0.53 C ATOM 196 CZ PHE A 69 0.809 1.657 -5.054 1.00 0.52 C ATOM 0 H PHE A 69 4.820 -1.916 -1.595 1.00 0.24 H new ATOM 0 HA PHE A 69 4.989 -0.003 -3.811 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.410 0.337 -1.294 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.339 1.703 -1.878 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.734 -0.748 -2.858 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.572 2.990 -3.723 1.00 0.43 H new ATOM 0 HE1 PHE A 69 -0.098 -0.206 -4.407 1.00 0.48 H new ATOM 0 HE2 PHE A 69 1.727 3.543 -5.241 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.110 1.831 -5.859 1.00 0.52 H new ATOM 206 N VAL A 70 7.008 0.955 -2.695 1.00 0.25 N ATOM 207 CA VAL A 70 8.330 1.275 -2.251 1.00 0.31 C ATOM 208 C VAL A 70 8.277 2.331 -1.156 1.00 0.27 C ATOM 209 O VAL A 70 9.099 2.332 -0.236 1.00 0.33 O ATOM 210 CB VAL A 70 9.164 1.774 -3.447 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.483 2.325 -2.983 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.372 0.654 -4.458 1.00 0.71 C ATOM 0 H VAL A 70 6.713 1.470 -3.525 1.00 0.25 H new ATOM 0 HA VAL A 70 8.800 0.382 -1.838 1.00 0.31 H new ATOM 0 HB VAL A 70 8.615 2.578 -3.936 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.055 2.671 -3.843 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.310 3.159 -2.303 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.042 1.545 -2.466 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.963 1.025 -5.295 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.898 -0.173 -3.981 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.405 0.308 -4.822 1.00 0.71 H new ATOM 222 N GLN A 71 7.292 3.216 -1.242 1.00 0.22 N ATOM 223 CA GLN A 71 7.173 4.300 -0.317 1.00 0.22 C ATOM 224 C GLN A 71 6.177 3.952 0.774 1.00 0.21 C ATOM 225 O GLN A 71 5.073 3.493 0.488 1.00 0.20 O ATOM 226 CB GLN A 71 6.707 5.523 -1.079 1.00 0.29 C ATOM 227 CG GLN A 71 7.558 5.846 -2.295 1.00 0.48 C ATOM 228 CD GLN A 71 7.317 7.246 -2.818 1.00 1.22 C ATOM 229 OE1 GLN A 71 7.017 8.164 -2.053 1.00 1.90 O ATOM 230 NE2 GLN A 71 7.429 7.421 -4.126 1.00 1.98 N ATOM 0 H GLN A 71 6.564 3.190 -1.956 1.00 0.22 H new ATOM 0 HA GLN A 71 8.136 4.497 0.154 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.676 5.370 -1.398 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.709 6.381 -0.407 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.611 5.735 -2.037 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.345 5.125 -3.085 1.00 0.48 H new ATOM 0 HE21 GLN A 71 7.679 6.635 -4.726 1.00 1.98 H new ATOM 0 HE22 GLN A 71 7.265 8.342 -4.533 1.00 1.98 H new ATOM 239 N SER A 72 6.572 4.178 2.020 1.00 0.28 N ATOM 240 CA SER A 72 5.692 3.952 3.158 1.00 0.34 C ATOM 241 C SER A 72 4.431 4.795 3.009 1.00 0.28 C ATOM 242 O SER A 72 3.314 4.322 3.242 1.00 0.33 O ATOM 243 CB SER A 72 6.417 4.306 4.462 1.00 0.46 C ATOM 244 OG SER A 72 5.604 4.056 5.595 1.00 1.52 O ATOM 0 H SER A 72 7.501 4.519 2.268 1.00 0.28 H new ATOM 0 HA SER A 72 5.412 2.899 3.190 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.336 3.725 4.537 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.705 5.357 4.445 1.00 0.46 H new ATOM 0 HG SER A 72 6.096 4.291 6.409 1.00 1.52 H new ATOM 250 N SER A 73 4.626 6.037 2.586 1.00 0.25 N ATOM 251 CA SER A 73 3.529 6.960 2.357 1.00 0.29 C ATOM 252 C SER A 73 2.582 6.414 1.291 1.00 0.24 C ATOM 253 O SER A 73 1.371 6.383 1.484 1.00 0.24 O ATOM 254 CB SER A 73 4.081 8.319 1.923 1.00 0.39 C ATOM 255 OG SER A 73 5.210 8.673 2.703 1.00 1.39 O ATOM 0 H SER A 73 5.547 6.430 2.393 1.00 0.25 H new ATOM 0 HA SER A 73 2.970 7.078 3.285 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.357 8.285 0.869 1.00 0.39 H new ATOM 0 HB3 SER A 73 3.308 9.081 2.026 1.00 0.39 H new ATOM 0 HG SER A 73 5.550 9.544 2.410 1.00 1.39 H new ATOM 261 N GLN A 74 3.148 5.922 0.189 1.00 0.21 N ATOM 262 CA GLN A 74 2.353 5.492 -0.949 1.00 0.22 C ATOM 263 C GLN A 74 1.700 4.157 -0.659 1.00 0.17 C ATOM 264 O GLN A 74 0.660 3.837 -1.223 1.00 0.16 O ATOM 265 CB GLN A 74 3.211 5.410 -2.212 1.00 0.26 C ATOM 266 CG GLN A 74 3.690 6.765 -2.708 1.00 0.95 C ATOM 267 CD GLN A 74 2.550 7.676 -3.121 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.122 7.671 -4.275 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.059 8.478 -2.191 1.00 1.85 N ATOM 0 H GLN A 74 4.155 5.813 0.065 1.00 0.21 H new ATOM 0 HA GLN A 74 1.571 6.231 -1.121 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.076 4.778 -2.013 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.636 4.925 -3.001 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.270 7.250 -1.923 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.359 6.621 -3.556 1.00 0.95 H new ATOM 0 HE21 GLN A 74 2.439 8.454 -1.245 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.300 9.120 -2.420 1.00 1.85 H new ATOM 278 N LEU A 75 2.313 3.388 0.226 1.00 0.19 N ATOM 279 CA LEU A 75 1.716 2.154 0.701 1.00 0.22 C ATOM 280 C LEU A 75 0.429 2.452 1.439 1.00 0.18 C ATOM 281 O LEU A 75 -0.636 1.937 1.100 1.00 0.20 O ATOM 282 CB LEU A 75 2.684 1.424 1.633 1.00 0.36 C ATOM 283 CG LEU A 75 2.060 0.267 2.408 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.578 -0.781 1.441 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.042 -0.329 3.403 1.00 1.87 C ATOM 0 H LEU A 75 3.226 3.599 0.630 1.00 0.19 H new ATOM 0 HA LEU A 75 1.500 1.518 -0.157 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.518 1.043 1.044 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.096 2.141 2.343 1.00 0.36 H new ATOM 0 HG LEU A 75 1.213 0.648 2.979 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.132 -1.608 1.993 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.833 -0.346 0.775 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.419 -1.149 0.854 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.565 -1.150 3.938 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.917 -0.702 2.871 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.349 0.437 4.115 1.00 1.87 H new ATOM 297 N ALA A 76 0.547 3.276 2.460 1.00 0.21 N ATOM 298 CA ALA A 76 -0.613 3.748 3.196 1.00 0.23 C ATOM 299 C ALA A 76 -1.573 4.446 2.254 1.00 0.15 C ATOM 300 O ALA A 76 -2.781 4.278 2.367 1.00 0.19 O ATOM 301 CB ALA A 76 -0.193 4.677 4.324 1.00 0.34 C ATOM 0 H ALA A 76 1.438 3.635 2.802 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.120 2.891 3.640 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.077 5.019 4.862 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.465 4.143 5.009 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.335 5.536 3.910 1.00 0.34 H new ATOM 307 N ASN A 77 -1.028 5.204 1.303 1.00 0.14 N ATOM 308 CA ASN A 77 -1.850 5.847 0.287 1.00 0.16 C ATOM 309 C ASN A 77 -2.666 4.791 -0.450 1.00 0.15 C ATOM 310 O ASN A 77 -3.881 4.921 -0.613 1.00 0.21 O ATOM 311 CB ASN A 77 -0.970 6.615 -0.703 1.00 0.23 C ATOM 312 CG ASN A 77 -1.769 7.434 -1.696 1.00 0.57 C ATOM 313 OD1 ASN A 77 -1.378 7.569 -2.857 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.871 8.014 -1.244 1.00 1.33 N ATOM 0 H ASN A 77 -0.028 5.385 1.218 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.525 6.554 0.770 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.302 7.276 -0.150 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.342 5.909 -1.246 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.431 8.598 -1.865 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -3.159 7.876 -0.275 1.00 1.33 H new ATOM 321 N HIS A 78 -1.984 3.720 -0.838 1.00 0.13 N ATOM 322 CA HIS A 78 -2.592 2.622 -1.566 1.00 0.15 C ATOM 323 C HIS A 78 -3.714 1.984 -0.748 1.00 0.15 C ATOM 324 O HIS A 78 -4.842 1.848 -1.215 1.00 0.22 O ATOM 325 CB HIS A 78 -1.502 1.594 -1.895 1.00 0.20 C ATOM 326 CG HIS A 78 -1.993 0.326 -2.507 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.321 0.179 -3.834 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.184 -0.882 -1.934 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.696 -1.091 -4.026 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.635 -1.786 -2.895 1.00 0.38 N ATOM 0 H HIS A 78 -0.989 3.592 -0.654 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.036 2.994 -2.490 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.784 2.053 -2.575 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.964 1.352 -0.979 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.014 -1.112 -0.893 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -3.008 -1.498 -4.976 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.868 -2.770 -2.759 1.00 0.38 H new ATOM 338 N ILE A 79 -3.403 1.618 0.482 1.00 0.18 N ATOM 339 CA ILE A 79 -4.344 0.928 1.344 1.00 0.26 C ATOM 340 C ILE A 79 -5.464 1.850 1.813 1.00 0.27 C ATOM 341 O ILE A 79 -6.578 1.396 2.067 1.00 0.34 O ATOM 342 CB ILE A 79 -3.595 0.320 2.531 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.516 -0.611 1.983 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.543 -0.421 3.457 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.865 -1.478 3.020 1.00 0.70 C ATOM 0 H ILE A 79 -2.493 1.790 0.910 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.816 0.129 0.772 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.135 1.111 3.124 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.958 -1.249 1.218 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.749 -0.011 1.494 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.982 -0.842 4.291 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.294 0.271 3.838 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.034 -1.224 2.908 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.112 -2.108 2.547 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.391 -0.850 3.774 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.619 -2.107 3.493 1.00 0.70 H new ATOM 357 N ARG A 80 -5.194 3.148 1.902 1.00 0.28 N ATOM 358 CA ARG A 80 -6.237 4.104 2.192 1.00 0.38 C ATOM 359 C ARG A 80 -7.294 4.117 1.088 1.00 0.43 C ATOM 360 O ARG A 80 -8.426 4.541 1.305 1.00 0.58 O ATOM 361 CB ARG A 80 -5.644 5.483 2.371 1.00 0.47 C ATOM 362 CG ARG A 80 -5.056 5.703 3.749 1.00 0.74 C ATOM 363 CD ARG A 80 -5.275 7.124 4.222 1.00 1.32 C ATOM 364 NE ARG A 80 -6.690 7.404 4.473 1.00 2.27 N ATOM 365 CZ ARG A 80 -7.140 8.508 5.071 1.00 3.19 C ATOM 366 NH1 ARG A 80 -6.293 9.472 5.428 1.00 3.47 N ATOM 367 NH2 ARG A 80 -8.440 8.646 5.306 1.00 4.21 N ATOM 0 H ARG A 80 -4.266 3.553 1.777 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.725 3.806 3.120 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.867 5.638 1.622 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.416 6.230 2.189 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.511 5.009 4.455 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -3.988 5.485 3.730 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -4.704 7.295 5.134 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -4.895 7.819 3.473 1.00 1.32 H new ATOM 0 HE ARG A 80 -7.375 6.711 4.171 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -5.295 9.368 5.244 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -6.642 10.314 5.885 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -9.089 7.910 5.029 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -8.789 9.488 5.763 1.00 4.21 H new ATOM 381 N HIS A 81 -6.919 3.630 -0.092 1.00 0.41 N ATOM 382 CA HIS A 81 -7.851 3.535 -1.210 1.00 0.53 C ATOM 383 C HIS A 81 -8.623 2.221 -1.154 1.00 0.51 C ATOM 384 O HIS A 81 -9.423 1.917 -2.036 1.00 0.64 O ATOM 385 CB HIS A 81 -7.119 3.661 -2.552 1.00 0.65 C ATOM 386 CG HIS A 81 -6.510 5.010 -2.785 1.00 1.29 C ATOM 387 ND1 HIS A 81 -7.135 6.187 -2.434 1.00 2.21 N ATOM 388 CD2 HIS A 81 -5.323 5.366 -3.334 1.00 1.98 C ATOM 389 CE1 HIS A 81 -6.362 7.206 -2.757 1.00 2.90 C ATOM 390 NE2 HIS A 81 -5.258 6.737 -3.304 1.00 2.72 N ATOM 0 H HIS A 81 -5.978 3.296 -0.298 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.557 4.362 -1.127 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.335 2.906 -2.600 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.819 3.445 -3.359 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -4.570 4.697 -3.722 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -6.594 8.249 -2.600 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -4.481 7.301 -3.649 1.00 2.72 H new ATOM 399 N HIS A 82 -8.379 1.440 -0.109 1.00 0.45 N ATOM 400 CA HIS A 82 -9.126 0.210 0.116 1.00 0.51 C ATOM 401 C HIS A 82 -10.364 0.492 0.954 1.00 0.76 C ATOM 402 O HIS A 82 -11.017 -0.421 1.460 1.00 0.92 O ATOM 403 CB HIS A 82 -8.244 -0.848 0.792 1.00 0.46 C ATOM 404 CG HIS A 82 -7.568 -1.764 -0.168 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.033 -2.062 -1.431 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.394 -2.399 -0.045 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.119 -2.848 -2.022 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.099 -3.074 -1.217 1.00 0.61 N ATOM 0 H HIS A 82 -7.669 1.637 0.596 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.442 -0.183 -0.850 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.488 -0.346 1.396 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.857 -1.438 1.474 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.911 -1.744 -1.841 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.771 -2.386 0.837 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.207 -3.243 -3.023 1.00 0.51 H new