USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 27 ASN : amide:sc= -2 X(o=-2.6,f=-3.1) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.627 X(o=-2.6,f=-2.5) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= 0.562 USER MOD Set 2.2: A 18 CYS SG : rot -36:sc= -0.858 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.19 K(o=-5.3,f=-6.2) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -3.78! C(o=-5.3!,f=-6.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0.00577 (180deg=0.00147) USER MOD Single : A 24 GLN : amide:sc= -0.077 K(o=-0.077,f=-0.6) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0294 (180deg=-0.248) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 32 GLN : amide:sc= -0.197 K(o=-0.2,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.520 -8.902 -3.368 1.00 0.00 N ATOM 88 CA GLU A 10 -9.124 -9.249 -3.612 1.00 0.00 C ATOM 89 C GLU A 10 -8.387 -8.095 -4.285 1.00 0.00 C ATOM 90 O GLU A 10 -8.999 -7.117 -4.713 1.00 0.00 O ATOM 91 CB GLU A 10 -9.033 -10.504 -4.482 1.00 0.00 C ATOM 92 CG GLU A 10 -9.089 -11.800 -3.690 1.00 0.00 C ATOM 93 CD GLU A 10 -10.466 -12.074 -3.117 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.436 -12.124 -3.903 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.575 -12.238 -1.884 1.00 0.00 O ATOM 0 HA GLU A 10 -8.651 -9.447 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.849 -10.494 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.103 -10.475 -5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.796 -12.629 -4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.363 -11.757 -2.878 1.00 0.00 H new ATOM 102 N LYS A 11 -7.066 -8.217 -4.374 1.00 0.00 N ATOM 103 CA LYS A 11 -6.243 -7.187 -4.995 1.00 0.00 C ATOM 104 C LYS A 11 -5.523 -7.733 -6.224 1.00 0.00 C ATOM 105 O LYS A 11 -4.612 -8.555 -6.126 1.00 0.00 O ATOM 106 CB LYS A 11 -5.222 -6.647 -3.991 1.00 0.00 C ATOM 107 CG LYS A 11 -5.840 -6.193 -2.680 1.00 0.00 C ATOM 108 CD LYS A 11 -4.837 -6.253 -1.540 1.00 0.00 C ATOM 109 CE LYS A 11 -5.374 -5.578 -0.288 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.283 -4.991 0.538 1.00 0.00 N ATOM 0 H LYS A 11 -6.543 -9.020 -4.023 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.898 -6.375 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.482 -7.421 -3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.690 -5.809 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.211 -5.174 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.698 -6.822 -2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.598 -7.293 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.909 -5.770 -1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.077 -4.794 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.929 -6.304 0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.691 -4.540 1.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.626 -5.742 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.769 -4.280 -0.020 1.00 0.00 H new ATOM 124 N PRO A 12 -5.938 -7.265 -7.411 1.00 0.00 N ATOM 125 CA PRO A 12 -5.345 -7.692 -8.682 1.00 0.00 C ATOM 126 C PRO A 12 -3.924 -7.168 -8.862 1.00 0.00 C ATOM 127 O PRO A 12 -3.077 -7.836 -9.457 1.00 0.00 O ATOM 128 CB PRO A 12 -6.277 -7.081 -9.731 1.00 0.00 C ATOM 129 CG PRO A 12 -6.893 -5.906 -9.053 1.00 0.00 C ATOM 130 CD PRO A 12 -7.019 -6.284 -7.603 1.00 0.00 C ATOM 0 HA PRO A 12 -5.259 -8.777 -8.749 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.726 -6.780 -10.622 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.035 -7.796 -10.051 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.273 -5.017 -9.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.868 -5.675 -9.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.898 -5.419 -6.950 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.996 -6.715 -7.383 1.00 0.00 H new ATOM 138 N TYR A 13 -3.670 -5.971 -8.346 1.00 0.00 N ATOM 139 CA TYR A 13 -2.351 -5.357 -8.453 1.00 0.00 C ATOM 140 C TYR A 13 -1.412 -5.895 -7.378 1.00 0.00 C ATOM 141 O TYR A 13 -1.715 -5.836 -6.186 1.00 0.00 O ATOM 142 CB TYR A 13 -2.463 -3.836 -8.335 1.00 0.00 C ATOM 143 CG TYR A 13 -3.581 -3.245 -9.163 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.858 -3.097 -8.636 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.360 -2.832 -10.471 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.883 -2.558 -9.390 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.378 -2.291 -11.231 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.638 -2.156 -10.686 1.00 0.00 C ATOM 149 OH TYR A 13 -6.656 -1.617 -11.439 1.00 0.00 O ATOM 0 H TYR A 13 -4.359 -5.406 -7.850 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 -5.609 -9.430 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.618 -3.572 -7.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.519 -3.386 -8.641 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.053 -3.408 -7.620 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.375 -2.936 -10.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.871 -2.452 -8.966 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.189 -1.975 -12.246 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.317 -1.385 -12.329 1.00 0.00 H new ATOM 159 N ARG A 14 -0.268 -6.418 -7.809 1.00 0.00 N ATOM 160 CA ARG A 14 0.717 -6.967 -6.884 1.00 0.00 C ATOM 161 C ARG A 14 2.105 -6.405 -7.173 1.00 0.00 C ATOM 162 O ARG A 14 2.643 -6.581 -8.267 1.00 0.00 O ATOM 163 CB ARG A 14 0.742 -8.494 -6.981 1.00 0.00 C ATOM 164 CG ARG A 14 1.127 -9.179 -5.680 1.00 0.00 C ATOM 165 CD ARG A 14 1.075 -10.694 -5.812 1.00 0.00 C ATOM 166 NE ARG A 14 2.133 -11.205 -6.679 1.00 0.00 N ATOM 167 CZ ARG A 14 2.026 -11.280 -8.001 1.00 0.00 C ATOM 168 NH1 ARG A 14 0.916 -10.880 -8.604 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.033 -11.757 -8.723 1.00 0.00 N ATOM 0 H ARG A 14 -0.001 -6.473 -8.792 1.00 0.00 H new ATOM 0 HA ARG A 14 0.431 -6.679 -5.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.242 -8.846 -7.290 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.446 -8.789 -7.760 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.132 -8.872 -5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.453 -8.858 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.165 -11.147 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.105 -10.990 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 14 3.001 -11.521 -6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.140 -10.513 -8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.837 -10.939 -9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.889 -12.066 -8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.950 -11.814 -9.738 1.00 0.00 H new ATOM 183 N CYS A 15 2.681 -5.728 -6.185 1.00 0.00 N ATOM 184 CA CYS A 15 4.007 -5.139 -6.332 1.00 0.00 C ATOM 185 C CYS A 15 4.984 -6.142 -6.939 1.00 0.00 C ATOM 186 O CYS A 15 4.833 -7.351 -6.770 1.00 0.00 O ATOM 187 CB CYS A 15 4.528 -4.660 -4.976 1.00 0.00 C ATOM 188 SG CYS A 15 6.310 -4.284 -4.955 1.00 0.00 S ATOM 0 H CYS A 15 2.250 -5.574 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 15 3.925 -4.285 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.976 -3.768 -4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.320 -5.425 -4.228 1.00 0.00 H new ATOM 0 HG CYS A 15 6.487 -3.037 -4.635 1.00 0.00 H new ATOM 193 N GLY A 16 5.985 -5.630 -7.648 1.00 0.00 N ATOM 194 CA GLY A 16 6.972 -6.494 -8.269 1.00 0.00 C ATOM 195 C GLY A 16 8.241 -6.609 -7.448 1.00 0.00 C ATOM 196 O GLY A 16 8.914 -7.639 -7.476 1.00 0.00 O ATOM 0 H GLY A 16 6.130 -4.632 -7.804 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.544 -7.486 -8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.217 -6.108 -9.259 1.00 0.00 H new ATOM 200 N GLU A 17 8.568 -5.549 -6.715 1.00 0.00 N ATOM 201 CA GLU A 17 9.766 -5.536 -5.884 1.00 0.00 C ATOM 202 C GLU A 17 9.683 -6.599 -4.792 1.00 0.00 C ATOM 203 O GLU A 17 10.437 -7.572 -4.797 1.00 0.00 O ATOM 204 CB GLU A 17 9.963 -4.156 -5.254 1.00 0.00 C ATOM 205 CG GLU A 17 11.419 -3.802 -5.004 1.00 0.00 C ATOM 206 CD GLU A 17 12.202 -3.614 -6.289 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.887 -2.668 -7.042 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.129 -4.411 -6.542 1.00 0.00 O ATOM 0 H GLU A 17 8.021 -4.689 -6.680 1.00 0.00 H new ATOM 0 HA GLU A 17 10.621 -5.761 -6.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.522 -3.402 -5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.421 -4.117 -4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.471 -2.887 -4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.884 -4.590 -4.411 1.00 0.00 H new ATOM 215 N CYS A 18 8.761 -6.404 -3.855 1.00 0.00 N ATOM 216 CA CYS A 18 8.577 -7.343 -2.755 1.00 0.00 C ATOM 217 C CYS A 18 7.501 -8.371 -3.091 1.00 0.00 C ATOM 218 O CYS A 18 7.671 -9.565 -2.846 1.00 0.00 O ATOM 219 CB CYS A 18 8.200 -6.594 -1.475 1.00 0.00 C ATOM 220 SG CYS A 18 6.640 -5.660 -1.592 1.00 0.00 S ATOM 0 H CYS A 18 8.129 -5.603 -3.836 1.00 0.00 H new ATOM 0 HA CYS A 18 9.519 -7.868 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.122 -7.310 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.005 -5.905 -1.219 1.00 0.00 H new ATOM 0 HG CYS A 18 6.518 -5.166 -2.788 1.00 0.00 H new ATOM 225 N GLY A 19 6.394 -7.899 -3.654 1.00 0.00 N ATOM 226 CA GLY A 19 5.307 -8.790 -4.015 1.00 0.00 C ATOM 227 C GLY A 19 4.015 -8.448 -3.300 1.00 0.00 C ATOM 228 O GLY A 19 3.093 -9.263 -3.243 1.00 0.00 O ATOM 0 H GLY A 19 6.230 -6.915 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.146 -8.744 -5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.589 -9.816 -3.779 1.00 0.00 H new ATOM 232 N LYS A 20 3.947 -7.241 -2.750 1.00 0.00 N ATOM 233 CA LYS A 20 2.759 -6.792 -2.033 1.00 0.00 C ATOM 234 C LYS A 20 1.546 -6.758 -2.958 1.00 0.00 C ATOM 235 O LYS A 20 1.624 -7.170 -4.115 1.00 0.00 O ATOM 236 CB LYS A 20 2.994 -5.404 -1.433 1.00 0.00 C ATOM 237 CG LYS A 20 3.509 -5.439 -0.004 1.00 0.00 C ATOM 238 CD LYS A 20 3.059 -4.218 0.781 1.00 0.00 C ATOM 239 CE LYS A 20 1.713 -4.451 1.449 1.00 0.00 C ATOM 240 NZ LYS A 20 1.257 -3.255 2.210 1.00 0.00 N ATOM 0 H LYS A 20 4.701 -6.555 -2.787 1.00 0.00 H new ATOM 0 HA LYS A 20 2.562 -7.500 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.708 -4.865 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.060 -4.843 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.152 -6.342 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.598 -5.488 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.805 -3.975 1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.991 -3.359 0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.971 -4.704 0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.785 -5.305 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.428 -3.505 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.023 -2.926 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.001 -2.497 1.545 1.00 0.00 H new ATOM 254 N ALA A 21 0.426 -6.264 -2.440 1.00 0.00 N ATOM 255 CA ALA A 21 -0.802 -6.173 -3.220 1.00 0.00 C ATOM 256 C ALA A 21 -1.661 -5.002 -2.757 1.00 0.00 C ATOM 257 O ALA A 21 -1.513 -4.515 -1.636 1.00 0.00 O ATOM 258 CB ALA A 21 -1.585 -7.474 -3.125 1.00 0.00 C ATOM 0 H ALA A 21 0.344 -5.921 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.530 -6.000 -4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.500 -7.392 -3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.978 -8.293 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.839 -7.671 -2.083 1.00 0.00 H new ATOM 264 N PHE A 22 -2.558 -4.552 -3.628 1.00 0.00 N ATOM 265 CA PHE A 22 -3.440 -3.435 -3.309 1.00 0.00 C ATOM 266 C PHE A 22 -4.668 -3.436 -4.215 1.00 0.00 C ATOM 267 O PHE A 22 -4.572 -3.725 -5.408 1.00 0.00 O ATOM 268 CB PHE A 22 -2.690 -2.109 -3.449 1.00 0.00 C ATOM 269 CG PHE A 22 -1.435 -2.040 -2.626 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.256 -2.600 -3.090 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.436 -1.417 -1.389 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.901 -2.538 -2.336 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.282 -1.352 -0.630 1.00 0.00 C ATOM 274 CZ PHE A 22 0.887 -1.914 -1.104 1.00 0.00 C ATOM 0 H PHE A 22 -2.693 -4.943 -4.560 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.771 -3.549 -2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.436 -1.953 -4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.352 -1.294 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.241 -3.091 -4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.348 -0.977 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.814 -2.977 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 -0.862 0.332 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.789 -1.866 -0.512 1.00 0.00 H new ATOM 284 N ALA A 23 -5.821 -3.110 -3.640 1.00 0.00 N ATOM 285 CA ALA A 23 -7.067 -3.072 -4.395 1.00 0.00 C ATOM 286 C ALA A 23 -7.029 -1.984 -5.463 1.00 0.00 C ATOM 287 O ALA A 23 -7.535 -2.171 -6.569 1.00 0.00 O ATOM 288 CB ALA A 23 -8.245 -2.852 -3.457 1.00 0.00 C ATOM 0 H ALA A 23 -5.918 -2.868 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.189 -4.032 -4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.169 -2.826 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.291 -3.666 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.119 -1.906 -2.930 1.00 0.00 H new ATOM 294 N GLN A 24 -6.426 -0.849 -5.123 1.00 0.00 N ATOM 295 CA GLN A 24 -6.324 0.269 -6.054 1.00 0.00 C ATOM 296 C GLN A 24 -4.865 0.620 -6.324 1.00 0.00 C ATOM 297 O GLN A 24 -4.017 0.522 -5.437 1.00 0.00 O ATOM 298 CB GLN A 24 -7.061 1.490 -5.501 1.00 0.00 C ATOM 299 CG GLN A 24 -8.570 1.416 -5.668 1.00 0.00 C ATOM 300 CD GLN A 24 -9.257 0.758 -4.487 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.921 1.022 -3.332 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.225 -0.105 -4.771 1.00 0.00 N ATOM 0 H GLN A 24 -6.001 -0.680 -4.211 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.787 -0.030 -6.994 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.826 1.597 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.692 2.385 -6.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.967 2.423 -5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.804 0.860 -6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.471 -0.294 -5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.723 -0.579 -4.017 1.00 0.00 H new ATOM 311 N LYS A 25 -4.578 1.030 -7.555 1.00 0.00 N ATOM 312 CA LYS A 25 -3.222 1.398 -7.944 1.00 0.00 C ATOM 313 C LYS A 25 -2.681 2.507 -7.047 1.00 0.00 C ATOM 314 O LYS A 25 -1.609 2.373 -6.456 1.00 0.00 O ATOM 315 CB LYS A 25 -3.193 1.850 -9.406 1.00 0.00 C ATOM 316 CG LYS A 25 -2.932 0.720 -10.386 1.00 0.00 C ATOM 317 CD LYS A 25 -1.527 0.162 -10.234 1.00 0.00 C ATOM 318 CE LYS A 25 -0.474 1.244 -10.414 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.678 2.011 -11.674 1.00 0.00 N ATOM 0 H LYS A 25 -5.268 1.116 -8.301 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.587 0.520 -7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.145 2.320 -9.651 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.422 2.611 -9.527 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.660 -0.076 -10.227 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.073 1.081 -11.405 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.419 -0.291 -9.249 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.367 -0.628 -10.968 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.505 1.926 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.517 0.789 -10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.181 2.556 -11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.877 1.352 -12.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.481 2.662 -11.558 1.00 0.00 H new ATOM 333 N ALA A 26 -3.429 3.600 -6.949 1.00 0.00 N ATOM 334 CA ALA A 26 -3.026 4.730 -6.121 1.00 0.00 C ATOM 335 C ALA A 26 -2.423 4.257 -4.802 1.00 0.00 C ATOM 336 O ALA A 26 -1.510 4.884 -4.266 1.00 0.00 O ATOM 337 CB ALA A 26 -4.213 5.646 -5.862 1.00 0.00 C ATOM 0 H ALA A 26 -4.318 3.727 -7.433 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.261 5.289 -6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.897 6.485 -5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.598 6.020 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.996 5.090 -5.347 1.00 0.00 H new ATOM 343 N ASN A 27 -2.940 3.148 -4.285 1.00 0.00 N ATOM 344 CA ASN A 27 -2.453 2.592 -3.027 1.00 0.00 C ATOM 345 C ASN A 27 -1.124 1.871 -3.230 1.00 0.00 C ATOM 346 O ASN A 27 -0.253 1.895 -2.359 1.00 0.00 O ATOM 347 CB ASN A 27 -3.485 1.627 -2.439 1.00 0.00 C ATOM 348 CG ASN A 27 -3.157 1.230 -1.013 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.128 1.627 -0.467 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.034 0.441 -0.402 1.00 0.00 N ATOM 0 H ASN A 27 -3.696 2.616 -4.717 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.297 3.415 -2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.470 2.092 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.537 0.732 -3.060 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.867 0.140 0.558 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.874 0.136 -0.893 1.00 0.00 H new ATOM 357 N LEU A 28 -0.974 1.231 -4.385 1.00 0.00 N ATOM 358 CA LEU A 28 0.250 0.504 -4.703 1.00 0.00 C ATOM 359 C LEU A 28 1.360 1.463 -5.121 1.00 0.00 C ATOM 360 O LEU A 28 2.452 1.453 -4.551 1.00 0.00 O ATOM 361 CB LEU A 28 -0.011 -0.509 -5.819 1.00 0.00 C ATOM 362 CG LEU A 28 1.212 -0.954 -6.621 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.129 -1.813 -5.764 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.784 -1.711 -7.870 1.00 0.00 C ATOM 0 H LEU A 28 -1.684 1.201 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 28 0.572 -0.026 -3.807 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.473 -1.393 -5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.737 -0.080 -6.510 1.00 0.00 H new ATOM 0 HG LEU A 28 1.763 -0.066 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.994 -2.120 -6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.463 -1.239 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.588 -2.697 -5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.667 -2.020 -8.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.210 -2.592 -7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.168 -1.064 -8.494 1.00 0.00 H new ATOM 376 N THR A 29 1.074 2.293 -6.119 1.00 0.00 N ATOM 377 CA THR A 29 2.047 3.259 -6.613 1.00 0.00 C ATOM 378 C THR A 29 2.752 3.967 -5.462 1.00 0.00 C ATOM 379 O THR A 29 3.963 4.184 -5.504 1.00 0.00 O ATOM 380 CB THR A 29 1.382 4.313 -7.518 1.00 0.00 C ATOM 381 OG1 THR A 29 0.899 3.696 -8.717 1.00 0.00 O ATOM 382 CG2 THR A 29 2.364 5.420 -7.872 1.00 0.00 C ATOM 0 H THR A 29 0.176 2.315 -6.601 1.00 0.00 H new ATOM 0 HA THR A 29 2.779 2.700 -7.196 1.00 0.00 H new ATOM 0 HB THR A 29 0.546 4.751 -6.973 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.476 4.373 -9.286 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.872 6.152 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.707 5.908 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.218 4.994 -8.399 1.00 0.00 H new ATOM 390 N GLN A 30 1.987 4.322 -4.434 1.00 0.00 N ATOM 391 CA GLN A 30 2.541 5.005 -3.271 1.00 0.00 C ATOM 392 C GLN A 30 3.424 4.065 -2.457 1.00 0.00 C ATOM 393 O GLN A 30 4.378 4.499 -1.810 1.00 0.00 O ATOM 394 CB GLN A 30 1.416 5.555 -2.393 1.00 0.00 C ATOM 395 CG GLN A 30 0.688 4.484 -1.595 1.00 0.00 C ATOM 396 CD GLN A 30 0.104 5.016 -0.302 1.00 0.00 C ATOM 397 OE1 GLN A 30 0.766 5.743 0.440 1.00 0.00 O ATOM 398 NE2 GLN A 30 -1.144 4.657 -0.023 1.00 0.00 N ATOM 0 H GLN A 30 0.983 4.148 -4.383 1.00 0.00 H new ATOM 0 HA GLN A 30 3.154 5.834 -3.625 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.831 6.291 -1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.697 6.078 -3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.112 4.063 -2.204 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.379 3.671 -1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.657 4.053 -0.666 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.590 4.985 0.834 1.00 0.00 H new ATOM 407 N HIS A 31 3.101 2.777 -2.494 1.00 0.00 N ATOM 408 CA HIS A 31 3.865 1.775 -1.759 1.00 0.00 C ATOM 409 C HIS A 31 5.252 1.596 -2.369 1.00 0.00 C ATOM 410 O HIS A 31 6.246 1.487 -1.651 1.00 0.00 O ATOM 411 CB HIS A 31 3.122 0.439 -1.753 1.00 0.00 C ATOM 412 CG HIS A 31 4.030 -0.751 -1.713 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.425 -1.358 -0.539 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.620 -1.449 -2.712 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.220 -2.376 -0.818 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.354 -2.453 -2.129 1.00 0.00 N ATOM 0 H HIS A 31 2.315 2.402 -3.025 1.00 0.00 H new ATOM 0 HA HIS A 31 3.980 2.122 -0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.456 0.407 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.495 0.377 -2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.530 -1.253 -3.770 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.682 -3.033 -0.096 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.912 -3.146 -2.628 1.00 0.00 H new ATOM 424 N GLN A 32 5.311 1.566 -3.696 1.00 0.00 N ATOM 425 CA GLN A 32 6.576 1.398 -4.401 1.00 0.00 C ATOM 426 C GLN A 32 7.584 2.459 -3.971 1.00 0.00 C ATOM 427 O GLN A 32 8.790 2.292 -4.150 1.00 0.00 O ATOM 428 CB GLN A 32 6.355 1.471 -5.913 1.00 0.00 C ATOM 429 CG GLN A 32 5.211 0.599 -6.404 1.00 0.00 C ATOM 430 CD GLN A 32 5.322 0.266 -7.879 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.301 0.621 -8.535 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.315 -0.419 -8.408 1.00 0.00 N ATOM 0 H GLN A 32 4.498 1.656 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 32 6.977 0.417 -4.146 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.158 2.506 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.272 1.172 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.191 -0.326 -5.827 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.266 1.110 -6.221 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.523 -0.693 -7.826 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.333 -0.672 -9.396 1.00 0.00 H new ATOM 441 N ARG A 33 7.080 3.550 -3.403 1.00 0.00 N ATOM 442 CA ARG A 33 7.936 4.639 -2.949 1.00 0.00 C ATOM 443 C ARG A 33 8.868 4.170 -1.835 1.00 0.00 C ATOM 444 O ARG A 33 9.879 4.811 -1.546 1.00 0.00 O ATOM 445 CB ARG A 33 7.087 5.813 -2.457 1.00 0.00 C ATOM 446 CG ARG A 33 5.984 6.213 -3.423 1.00 0.00 C ATOM 447 CD ARG A 33 6.552 6.781 -4.714 1.00 0.00 C ATOM 448 NE ARG A 33 7.040 8.147 -4.542 1.00 0.00 N ATOM 449 CZ ARG A 33 7.193 9.004 -5.545 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.897 8.639 -6.785 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.642 10.230 -5.309 1.00 0.00 N ATOM 0 H ARG A 33 6.084 3.703 -3.246 1.00 0.00 H new ATOM 0 HA ARG A 33 8.542 4.967 -3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.641 5.551 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.735 6.672 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.364 5.345 -3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.337 6.953 -2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.367 6.146 -5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.783 6.765 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 33 7.276 8.460 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.551 7.698 -6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.016 9.300 -7.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.870 10.515 -4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.759 10.887 -6.080 1.00 0.00 H new ATOM 465 N ILE A 34 8.520 3.048 -1.213 1.00 0.00 N ATOM 466 CA ILE A 34 9.325 2.494 -0.132 1.00 0.00 C ATOM 467 C ILE A 34 10.615 1.879 -0.666 1.00 0.00 C ATOM 468 O ILE A 34 11.659 1.938 -0.017 1.00 0.00 O ATOM 469 CB ILE A 34 8.548 1.423 0.657 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.528 0.103 -0.117 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.131 1.899 0.940 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.873 -1.031 0.641 1.00 0.00 C ATOM 0 H ILE A 34 7.686 2.506 -1.439 1.00 0.00 H new ATOM 0 HA ILE A 34 9.568 3.321 0.535 1.00 0.00 H new ATOM 0 HB ILE A 34 9.052 1.256 1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.001 0.252 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.551 -0.179 -0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.594 1.132 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.166 2.817 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.616 2.090 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.894 -1.935 0.033 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.413 -1.207 1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.839 -0.769 0.866 1.00 0.00 H new ATOM 484 N HIS A 35 10.535 1.290 -1.855 1.00 0.00 N ATOM 485 CA HIS A 35 11.696 0.666 -2.479 1.00 0.00 C ATOM 486 C HIS A 35 12.588 1.715 -3.137 1.00 0.00 C ATOM 487 O HIS A 35 13.797 1.753 -2.902 1.00 0.00 O ATOM 488 CB HIS A 35 11.252 -0.365 -3.517 1.00 0.00 C ATOM 489 CG HIS A 35 10.296 -1.384 -2.977 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.612 -2.240 -1.943 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.024 -1.680 -3.333 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.577 -3.020 -1.687 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.600 -2.700 -2.517 1.00 0.00 N ATOM 0 H HIS A 35 9.678 1.232 -2.405 1.00 0.00 H new ATOM 0 HA HIS A 35 12.269 0.163 -1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.784 0.153 -4.354 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.131 -0.876 -3.909 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.506 -2.267 -1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.450 -1.203 -4.113 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.536 -3.788 -0.929 1.00 0.00 H new