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 62 CYS SG : rot -143:sc= -0.886 USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.176 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -2.85! C(o=-3.4!,f=-11!) USER MOD Set 1.4: A 82 HIS :FLIP no HE2:sc= 0.142 F(o=-4.7,f=-3.4) 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= -0.27 K(o=-0.27,f=-3.8!) USER MOD Single : A 72 SER OG : rot 180:sc= 0.0222 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0155 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.907 F(o=-1.4!,f=-0.91) USER MOD Single : A 77 ASN :FLIP amide:sc= -0.0098 F(o=-1,f=-0.0098) USER MOD Single : A 81 HIS : no HD1:sc= -0.0781 X(o=-0.078,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 6.800 -2.678 2.920 1.00 0.55 N ATOM 38 CA TYR A 60 5.431 -2.205 2.864 1.00 0.38 C ATOM 39 C TYR A 60 4.648 -2.925 1.777 1.00 0.31 C ATOM 40 O TYR A 60 4.780 -2.632 0.585 1.00 0.36 O ATOM 41 CB TYR A 60 5.401 -0.692 2.649 1.00 0.57 C ATOM 42 CG TYR A 60 5.646 0.091 3.920 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.890 0.089 4.539 1.00 1.01 C ATOM 44 CD2 TYR A 60 4.626 0.834 4.503 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.109 0.800 5.701 1.00 1.21 C ATOM 46 CE2 TYR A 60 4.839 1.548 5.665 1.00 1.14 C ATOM 47 CZ TYR A 60 6.083 1.528 6.259 1.00 1.25 C ATOM 48 OH TYR A 60 6.302 2.245 7.412 1.00 1.48 O ATOM 0 HA TYR A 60 4.952 -2.427 3.818 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.155 -0.421 1.911 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.433 -0.409 2.235 1.00 0.57 H new ATOM 0 HD1 TYR A 60 7.699 -0.479 4.103 1.00 1.01 H new ATOM 0 HD2 TYR A 60 3.651 0.853 4.039 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.081 0.785 6.171 1.00 1.21 H new ATOM 0 HE2 TYR A 60 4.036 2.119 6.106 1.00 1.14 H new ATOM 0 HH TYR A 60 5.477 2.704 7.674 1.00 1.48 H new ATOM 58 N VAL A 61 3.856 -3.895 2.206 1.00 0.28 N ATOM 59 CA VAL A 61 3.021 -4.661 1.311 1.00 0.24 C ATOM 60 C VAL A 61 1.563 -4.511 1.707 1.00 0.23 C ATOM 61 O VAL A 61 1.240 -4.430 2.891 1.00 0.32 O ATOM 62 CB VAL A 61 3.387 -6.158 1.344 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.609 -6.927 0.289 1.00 0.91 C ATOM 64 CG2 VAL A 61 4.875 -6.347 1.149 1.00 1.04 C ATOM 0 H VAL A 61 3.778 -4.169 3.185 1.00 0.28 H new ATOM 0 HA VAL A 61 3.183 -4.279 0.303 1.00 0.24 H new ATOM 0 HB VAL A 61 3.115 -6.552 2.323 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.883 -7.981 0.331 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.540 -6.823 0.477 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.844 -6.530 -0.698 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.113 -7.410 1.175 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.171 -5.933 0.185 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.414 -5.834 1.946 1.00 1.04 H new ATOM 74 N CYS A 62 0.699 -4.460 0.712 1.00 0.19 N ATOM 75 CA CYS A 62 -0.734 -4.452 0.941 1.00 0.24 C ATOM 76 C CYS A 62 -1.209 -5.871 1.175 1.00 0.27 C ATOM 77 O CYS A 62 -1.308 -6.646 0.235 1.00 0.26 O ATOM 78 CB CYS A 62 -1.457 -3.874 -0.276 1.00 0.23 C ATOM 79 SG CYS A 62 -3.258 -3.812 -0.156 1.00 0.38 S ATOM 0 H CYS A 62 0.967 -4.423 -0.271 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.953 -3.836 1.813 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.087 -2.864 -0.450 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.189 -4.466 -1.151 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.780 -4.084 -1.315 1.00 0.38 H new ATOM 84 N GLU A 63 -1.504 -6.219 2.413 1.00 0.42 N ATOM 85 CA GLU A 63 -2.009 -7.550 2.712 1.00 0.54 C ATOM 86 C GLU A 63 -3.372 -7.740 2.066 1.00 0.46 C ATOM 87 O GLU A 63 -3.822 -8.858 1.839 1.00 0.50 O ATOM 88 CB GLU A 63 -2.111 -7.757 4.221 1.00 0.80 C ATOM 89 CG GLU A 63 -2.473 -9.178 4.625 1.00 1.71 C ATOM 90 CD GLU A 63 -2.655 -9.330 6.121 1.00 2.18 C ATOM 91 OE1 GLU A 63 -1.641 -9.500 6.831 1.00 2.53 O ATOM 92 OE2 GLU A 63 -3.811 -9.283 6.593 1.00 2.79 O ATOM 0 H GLU A 63 -1.405 -5.607 3.223 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.315 -8.287 2.309 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.159 -7.491 4.680 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.860 -7.074 4.622 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -3.392 -9.472 4.119 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.691 -9.858 4.287 1.00 1.71 H new ATOM 99 N ARG A 64 -4.015 -6.622 1.755 1.00 0.40 N ATOM 100 CA ARG A 64 -5.356 -6.640 1.216 1.00 0.39 C ATOM 101 C ARG A 64 -5.388 -7.026 -0.262 1.00 0.32 C ATOM 102 O ARG A 64 -6.353 -7.644 -0.699 1.00 0.45 O ATOM 103 CB ARG A 64 -6.024 -5.288 1.444 1.00 0.50 C ATOM 104 CG ARG A 64 -5.951 -4.841 2.892 1.00 0.63 C ATOM 105 CD ARG A 64 -6.823 -3.633 3.174 1.00 0.82 C ATOM 106 NE ARG A 64 -6.540 -3.077 4.496 1.00 1.53 N ATOM 107 CZ ARG A 64 -7.290 -2.162 5.112 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.427 -1.749 4.568 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.908 -1.675 6.286 1.00 2.77 N ATOM 0 H ARG A 64 -3.621 -5.688 1.870 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.915 -7.411 1.747 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.547 -4.539 0.811 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -7.068 -5.346 1.137 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -6.257 -5.664 3.538 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.917 -4.605 3.144 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.653 -2.872 2.412 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.874 -3.917 3.113 1.00 0.82 H new ATOM 0 HE ARG A 64 -5.709 -3.413 4.983 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.733 -2.131 3.673 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.996 -1.049 5.045 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -6.042 -2.000 6.716 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -7.480 -0.975 6.758 1.00 2.77 H new ATOM 123 N CYS A 65 -4.367 -6.668 -1.055 1.00 0.22 N ATOM 124 CA CYS A 65 -4.368 -7.123 -2.446 1.00 0.22 C ATOM 125 C CYS A 65 -2.980 -7.565 -2.925 1.00 0.19 C ATOM 126 O CYS A 65 -2.764 -7.780 -4.116 1.00 0.34 O ATOM 127 CB CYS A 65 -4.955 -6.055 -3.374 1.00 0.30 C ATOM 128 SG CYS A 65 -3.858 -4.671 -3.723 1.00 0.37 S ATOM 0 H CYS A 65 -3.571 -6.095 -0.774 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.008 -8.004 -2.485 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.233 -6.526 -4.317 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.872 -5.670 -2.927 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.456 -3.833 -4.516 1.00 0.37 H new ATOM 133 N GLY A 66 -2.039 -7.681 -1.998 1.00 0.14 N ATOM 134 CA GLY A 66 -0.741 -8.269 -2.301 1.00 0.19 C ATOM 135 C GLY A 66 0.248 -7.303 -2.933 1.00 0.22 C ATOM 136 O GLY A 66 1.449 -7.566 -2.947 1.00 0.43 O ATOM 0 H GLY A 66 -2.150 -7.376 -1.031 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.309 -8.663 -1.381 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.886 -9.115 -2.973 1.00 0.19 H new ATOM 140 N LYS A 67 -0.241 -6.184 -3.445 1.00 0.18 N ATOM 141 CA LYS A 67 0.599 -5.258 -4.199 1.00 0.22 C ATOM 142 C LYS A 67 1.412 -4.345 -3.282 1.00 0.21 C ATOM 143 O LYS A 67 0.915 -3.857 -2.265 1.00 0.28 O ATOM 144 CB LYS A 67 -0.275 -4.462 -5.158 1.00 0.30 C ATOM 145 CG LYS A 67 -0.872 -5.342 -6.242 1.00 0.42 C ATOM 146 CD LYS A 67 -2.058 -4.690 -6.920 1.00 1.31 C ATOM 147 CE LYS A 67 -2.572 -5.549 -8.064 1.00 1.76 C ATOM 148 NZ LYS A 67 -3.746 -4.938 -8.736 1.00 2.07 N ATOM 0 H LYS A 67 -1.214 -5.893 -3.354 1.00 0.18 H new ATOM 0 HA LYS A 67 1.327 -5.831 -4.773 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.077 -3.977 -4.601 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.317 -3.671 -5.618 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.108 -5.567 -6.987 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.182 -6.292 -5.807 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -2.855 -4.531 -6.193 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -1.771 -3.709 -7.298 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -1.775 -5.698 -8.792 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -2.844 -6.534 -7.684 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -4.064 -5.556 -9.509 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -4.517 -4.819 -8.048 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -3.481 -4.009 -9.122 1.00 2.07 H new ATOM 162 N ARG A 68 2.679 -4.148 -3.644 1.00 0.30 N ATOM 163 CA ARG A 68 3.623 -3.414 -2.818 1.00 0.34 C ATOM 164 C ARG A 68 3.876 -1.990 -3.290 1.00 0.26 C ATOM 165 O ARG A 68 3.450 -1.575 -4.371 1.00 0.31 O ATOM 166 CB ARG A 68 4.953 -4.141 -2.822 1.00 0.56 C ATOM 167 CG ARG A 68 4.859 -5.539 -2.287 1.00 0.83 C ATOM 168 CD ARG A 68 6.223 -6.198 -2.224 1.00 0.81 C ATOM 169 NE ARG A 68 7.143 -5.480 -1.338 1.00 1.47 N ATOM 170 CZ ARG A 68 8.043 -6.074 -0.563 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.141 -7.396 -0.549 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.835 -5.339 0.207 1.00 2.91 N ATOM 0 H ARG A 68 3.075 -4.494 -4.518 1.00 0.30 H new ATOM 0 HA ARG A 68 3.178 -3.359 -1.824 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.340 -4.173 -3.840 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.671 -3.577 -2.226 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.415 -5.521 -1.292 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.197 -6.129 -2.920 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.113 -7.225 -1.876 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.649 -6.245 -3.226 1.00 0.81 H new ATOM 0 HE ARG A 68 7.089 -4.462 -1.315 1.00 1.47 H new ATOM 0 HH11 ARG A 68 7.524 -7.959 -1.134 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.833 -7.850 0.047 1.00 2.22 H new ATOM 0 HH21 ARG A 68 8.751 -4.322 0.202 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.528 -5.790 0.804 1.00 2.91 H new ATOM 186 N PHE A 69 4.608 -1.268 -2.452 1.00 0.24 N ATOM 187 CA PHE A 69 5.102 0.066 -2.759 1.00 0.23 C ATOM 188 C PHE A 69 6.446 0.267 -2.102 1.00 0.26 C ATOM 189 O PHE A 69 6.705 -0.217 -1.001 1.00 0.46 O ATOM 190 CB PHE A 69 4.140 1.159 -2.296 1.00 0.29 C ATOM 191 CG PHE A 69 3.083 1.496 -3.301 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.345 2.393 -4.322 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.834 0.914 -3.231 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.380 2.703 -5.257 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.865 1.221 -4.163 1.00 0.48 C ATOM 196 CZ PHE A 69 1.138 2.116 -5.180 1.00 0.52 C ATOM 0 H PHE A 69 4.879 -1.599 -1.526 1.00 0.24 H new ATOM 0 HA PHE A 69 5.192 0.144 -3.843 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.660 0.840 -1.371 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.710 2.059 -2.066 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.318 2.856 -4.387 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.613 0.212 -2.440 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.599 3.405 -6.048 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.110 0.761 -4.098 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.380 2.354 -5.911 1.00 0.52 H new ATOM 206 N VAL A 70 7.294 0.970 -2.810 1.00 0.25 N ATOM 207 CA VAL A 70 8.614 1.287 -2.354 1.00 0.31 C ATOM 208 C VAL A 70 8.543 2.384 -1.298 1.00 0.27 C ATOM 209 O VAL A 70 9.338 2.417 -0.361 1.00 0.33 O ATOM 210 CB VAL A 70 9.472 1.733 -3.553 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.665 2.538 -3.103 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.911 0.527 -4.370 1.00 0.71 C ATOM 0 H VAL A 70 7.078 1.342 -3.735 1.00 0.25 H new ATOM 0 HA VAL A 70 9.073 0.407 -1.903 1.00 0.31 H new ATOM 0 HB VAL A 70 8.860 2.376 -4.186 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.250 2.838 -3.972 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.325 3.426 -2.571 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.283 1.933 -2.440 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.516 0.860 -5.213 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.499 -0.143 -3.743 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.032 -0.001 -4.740 1.00 0.71 H new ATOM 222 N GLN A 71 7.571 3.274 -1.448 1.00 0.22 N ATOM 223 CA GLN A 71 7.395 4.359 -0.545 1.00 0.22 C ATOM 224 C GLN A 71 6.348 4.011 0.493 1.00 0.21 C ATOM 225 O GLN A 71 5.242 3.578 0.157 1.00 0.20 O ATOM 226 CB GLN A 71 6.956 5.539 -1.372 1.00 0.29 C ATOM 227 CG GLN A 71 7.933 5.867 -2.479 1.00 0.48 C ATOM 228 CD GLN A 71 9.164 6.608 -1.988 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.604 6.432 -0.849 1.00 1.90 O ATOM 230 NE2 GLN A 71 9.735 7.440 -2.843 1.00 1.98 N ATOM 0 H GLN A 71 6.891 3.247 -2.207 1.00 0.22 H new ATOM 0 HA GLN A 71 8.317 4.584 -0.010 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.978 5.331 -1.805 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.840 6.409 -0.725 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.243 4.943 -2.967 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.429 6.472 -3.233 1.00 0.48 H new ATOM 0 HE21 GLN A 71 9.343 7.560 -3.777 1.00 1.98 H new ATOM 0 HE22 GLN A 71 10.567 7.962 -2.568 1.00 1.98 H new ATOM 239 N SER A 72 6.709 4.208 1.751 1.00 0.28 N ATOM 240 CA SER A 72 5.811 3.962 2.865 1.00 0.34 C ATOM 241 C SER A 72 4.524 4.753 2.695 1.00 0.28 C ATOM 242 O SER A 72 3.424 4.233 2.890 1.00 0.33 O ATOM 243 CB SER A 72 6.512 4.344 4.170 1.00 0.46 C ATOM 244 OG SER A 72 7.213 5.572 4.030 1.00 1.52 O ATOM 0 H SER A 72 7.632 4.543 2.027 1.00 0.28 H new ATOM 0 HA SER A 72 5.552 2.904 2.894 1.00 0.34 H new ATOM 0 HB2 SER A 72 5.777 4.430 4.970 1.00 0.46 H new ATOM 0 HB3 SER A 72 7.207 3.555 4.458 1.00 0.46 H new ATOM 0 HG SER A 72 7.652 5.797 4.877 1.00 1.52 H new ATOM 250 N SER A 73 4.680 6.009 2.298 1.00 0.25 N ATOM 251 CA SER A 73 3.560 6.900 2.081 1.00 0.29 C ATOM 252 C SER A 73 2.614 6.343 1.017 1.00 0.24 C ATOM 253 O SER A 73 1.397 6.347 1.197 1.00 0.24 O ATOM 254 CB SER A 73 4.083 8.277 1.663 1.00 0.39 C ATOM 255 OG SER A 73 5.169 8.672 2.487 1.00 1.39 O ATOM 0 H SER A 73 5.590 6.434 2.119 1.00 0.25 H new ATOM 0 HA SER A 73 2.997 6.991 3.010 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.402 8.250 0.621 1.00 0.39 H new ATOM 0 HB3 SER A 73 3.281 9.012 1.732 1.00 0.39 H new ATOM 0 HG SER A 73 5.491 9.553 2.204 1.00 1.39 H new ATOM 261 N GLN A 74 3.177 5.804 -0.063 1.00 0.21 N ATOM 262 CA GLN A 74 2.373 5.386 -1.197 1.00 0.22 C ATOM 263 C GLN A 74 1.652 4.093 -0.877 1.00 0.17 C ATOM 264 O GLN A 74 0.538 3.872 -1.336 1.00 0.16 O ATOM 265 CB GLN A 74 3.232 5.213 -2.452 1.00 0.26 C ATOM 266 CG GLN A 74 3.889 6.499 -2.932 1.00 0.95 C ATOM 267 CD GLN A 74 4.498 6.370 -4.317 1.00 1.40 C ATOM 268 OE1 GLN A 74 3.884 5.557 -5.161 1.00 2.23 O flip ATOM 269 NE2 GLN A 74 5.503 7.008 -4.631 1.00 1.85 N flip ATOM 0 H GLN A 74 4.179 5.650 -0.171 1.00 0.21 H new ATOM 0 HA GLN A 74 1.638 6.166 -1.395 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.007 4.474 -2.251 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.611 4.813 -3.253 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.148 7.299 -2.939 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.666 6.790 -2.225 1.00 0.95 H new ATOM 0 HE21 GLN A 74 5.948 7.625 -3.952 1.00 1.85 H new ATOM 0 HE22 GLN A 74 5.890 6.920 -5.570 1.00 1.85 H new ATOM 278 N LEU A 75 2.283 3.247 -0.074 1.00 0.19 N ATOM 279 CA LEU A 75 1.673 1.992 0.316 1.00 0.22 C ATOM 280 C LEU A 75 0.536 2.274 1.290 1.00 0.18 C ATOM 281 O LEU A 75 -0.534 1.669 1.205 1.00 0.20 O ATOM 282 CB LEU A 75 2.730 1.063 0.933 1.00 0.36 C ATOM 283 CG LEU A 75 2.376 -0.430 0.975 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.232 -0.684 1.920 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.024 -0.946 -0.409 1.00 1.87 C ATOM 0 H LEU A 75 3.211 3.409 0.316 1.00 0.19 H new ATOM 0 HA LEU A 75 1.262 1.486 -0.558 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.658 1.180 0.373 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.928 1.397 1.951 1.00 0.36 H new ATOM 0 HG LEU A 75 3.255 -0.966 1.334 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.000 -1.749 1.932 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.510 -0.362 2.923 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.356 -0.126 1.590 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.777 -2.006 -0.350 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.167 -0.395 -0.796 1.00 1.87 H new ATOM 0 HD23 LEU A 75 2.875 -0.808 -1.076 1.00 1.87 H new ATOM 297 N ALA A 76 0.757 3.214 2.196 1.00 0.21 N ATOM 298 CA ALA A 76 -0.294 3.620 3.115 1.00 0.23 C ATOM 299 C ALA A 76 -1.399 4.315 2.352 1.00 0.15 C ATOM 300 O ALA A 76 -2.575 4.143 2.664 1.00 0.19 O ATOM 301 CB ALA A 76 0.255 4.519 4.215 1.00 0.34 C ATOM 0 H ALA A 76 1.643 3.705 2.314 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.701 2.730 3.594 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.553 4.807 4.887 1.00 0.34 H new ATOM 0 HB2 ALA A 76 1.020 3.982 4.776 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.692 5.413 3.770 1.00 0.34 H new ATOM 307 N ASN A 77 -1.024 5.080 1.330 1.00 0.14 N ATOM 308 CA ASN A 77 -2.021 5.692 0.460 1.00 0.16 C ATOM 309 C ASN A 77 -2.809 4.597 -0.249 1.00 0.15 C ATOM 310 O ASN A 77 -4.033 4.656 -0.364 1.00 0.21 O ATOM 311 CB ASN A 77 -1.353 6.609 -0.569 1.00 0.23 C ATOM 312 CG ASN A 77 -2.358 7.325 -1.453 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.506 7.667 -0.895 1.00 1.32 O flip ATOM 314 ND2 ASN A 77 -2.091 7.590 -2.625 1.00 1.33 N flip ATOM 0 H ASN A 77 -0.055 5.288 1.088 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.696 6.297 1.065 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.741 7.347 -0.050 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.681 6.020 -1.193 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -1.193 7.309 -3.020 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.767 8.091 -3.201 1.00 1.33 H new ATOM 321 N HIS A 78 -2.076 3.586 -0.685 1.00 0.13 N ATOM 322 CA HIS A 78 -2.629 2.417 -1.353 1.00 0.15 C ATOM 323 C HIS A 78 -3.681 1.727 -0.490 1.00 0.15 C ATOM 324 O HIS A 78 -4.752 1.361 -0.968 1.00 0.22 O ATOM 325 CB HIS A 78 -1.479 1.451 -1.639 1.00 0.20 C ATOM 326 CG HIS A 78 -1.867 0.181 -2.318 1.00 0.26 C ATOM 327 ND1 HIS A 78 -1.811 -0.015 -3.679 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.268 -0.994 -1.785 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.164 -1.277 -3.927 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.453 -1.920 -2.805 1.00 0.38 N ATOM 0 H HIS A 78 -1.062 3.553 -0.583 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.117 2.727 -2.277 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.741 1.963 -2.257 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.990 1.205 -0.696 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.421 -1.184 -0.733 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.208 -1.717 -4.912 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.749 -2.891 -2.710 1.00 0.38 H new ATOM 338 N ILE A 79 -3.359 1.522 0.774 1.00 0.18 N ATOM 339 CA ILE A 79 -4.253 0.832 1.678 1.00 0.26 C ATOM 340 C ILE A 79 -5.351 1.748 2.214 1.00 0.27 C ATOM 341 O ILE A 79 -6.461 1.294 2.479 1.00 0.34 O ATOM 342 CB ILE A 79 -3.452 0.157 2.796 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.619 -0.953 2.160 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.364 -0.396 3.877 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.766 -1.717 3.125 1.00 0.70 C ATOM 0 H ILE A 79 -2.482 1.826 1.196 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.770 0.052 1.119 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.805 0.886 3.283 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.289 -1.650 1.656 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.978 -0.516 1.394 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.763 -0.868 4.654 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -4.947 0.416 4.312 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.038 -1.134 3.442 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.209 -2.485 2.589 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.068 -1.036 3.612 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.399 -2.187 3.877 1.00 0.70 H new ATOM 357 N ARG A 80 -5.066 3.041 2.349 1.00 0.28 N ATOM 358 CA ARG A 80 -6.114 4.008 2.584 1.00 0.38 C ATOM 359 C ARG A 80 -7.108 4.013 1.427 1.00 0.43 C ATOM 360 O ARG A 80 -8.272 4.376 1.586 1.00 0.58 O ATOM 361 CB ARG A 80 -5.492 5.377 2.745 1.00 0.47 C ATOM 362 CG ARG A 80 -5.104 5.702 4.173 1.00 0.74 C ATOM 363 CD ARG A 80 -6.327 5.774 5.084 1.00 1.32 C ATOM 364 NE ARG A 80 -7.371 6.660 4.555 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.681 6.460 4.739 1.00 3.19 C ATOM 366 NH1 ARG A 80 -9.102 5.464 5.507 1.00 3.47 N ATOM 367 NH2 ARG A 80 -9.564 7.278 4.181 1.00 4.21 N ATOM 0 H ARG A 80 -4.125 3.432 2.299 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.654 3.741 3.492 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.606 5.441 2.113 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.194 6.130 2.387 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.416 4.943 4.546 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.573 6.654 4.199 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.737 4.773 5.216 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.022 6.126 6.070 1.00 1.32 H new ATOM 0 HE ARG A 80 -7.081 7.476 4.016 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.426 4.848 5.959 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -10.101 5.314 5.645 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -9.245 8.061 3.611 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -10.562 7.124 4.322 1.00 4.21 H new ATOM 381 N HIS A 81 -6.628 3.595 0.262 1.00 0.41 N ATOM 382 CA HIS A 81 -7.455 3.468 -0.928 1.00 0.53 C ATOM 383 C HIS A 81 -8.317 2.204 -0.827 1.00 0.51 C ATOM 384 O HIS A 81 -9.191 1.958 -1.655 1.00 0.64 O ATOM 385 CB HIS A 81 -6.545 3.411 -2.161 1.00 0.65 C ATOM 386 CG HIS A 81 -7.201 3.746 -3.463 1.00 1.29 C ATOM 387 ND1 HIS A 81 -6.490 3.883 -4.631 1.00 2.21 N ATOM 388 CD2 HIS A 81 -8.495 3.975 -3.784 1.00 1.98 C ATOM 389 CE1 HIS A 81 -7.315 4.183 -5.613 1.00 2.90 C ATOM 390 NE2 HIS A 81 -8.541 4.243 -5.129 1.00 2.72 N ATOM 0 H HIS A 81 -5.652 3.335 0.117 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.120 4.327 -1.017 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -5.711 4.096 -2.007 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.124 2.408 -2.234 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -9.336 3.951 -3.107 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -7.035 4.352 -6.642 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -9.383 4.454 -5.665 1.00 2.72 H new ATOM 399 N HIS A 82 -8.059 1.403 0.203 1.00 0.45 N ATOM 400 CA HIS A 82 -8.834 0.196 0.462 1.00 0.51 C ATOM 401 C HIS A 82 -9.900 0.455 1.512 1.00 0.76 C ATOM 402 O HIS A 82 -10.767 -0.384 1.754 1.00 0.92 O ATOM 403 CB HIS A 82 -7.931 -0.948 0.932 1.00 0.46 C ATOM 404 CG HIS A 82 -7.316 -1.741 -0.174 1.00 0.37 C ATOM 405 ND1 HIS A 82 -6.290 -1.436 -0.999 1.00 0.71 N flip ATOM 406 CD2 HIS A 82 -7.700 -3.021 -0.503 1.00 0.71 C flip ATOM 407 CE1 HIS A 82 -6.025 -2.520 -1.829 1.00 0.51 C flip ATOM 408 NE2 HIS A 82 -6.900 -3.447 -1.494 1.00 0.61 N flip ATOM 0 H HIS A 82 -7.312 1.571 0.877 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.312 -0.091 -0.474 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.136 -0.536 1.553 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.513 -1.619 1.564 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -5.788 -0.548 -1.011 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -8.501 -3.582 -0.046 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -5.261 -2.588 -2.590 1.00 0.51 H new