USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.157 F(o=-2,f=-0.16) USER MOD Single : B 17 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.26) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.67 F(o=-6.9!,f=-5.7) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.840 -9.254 -1.326 1.00 0.61 N ATOM 81 CA ARG B 7 1.482 -8.859 -0.892 1.00 0.80 C ATOM 82 C ARG B 7 1.170 -7.458 -1.426 1.00 0.65 C ATOM 83 O ARG B 7 0.044 -7.140 -1.750 1.00 0.56 O ATOM 84 CB ARG B 7 1.545 -8.877 0.637 1.00 1.16 C ATOM 85 CG ARG B 7 0.361 -8.106 1.236 1.00 1.10 C ATOM 86 CD ARG B 7 0.706 -7.660 2.660 1.00 0.92 C ATOM 87 NE ARG B 7 0.511 -6.182 2.653 1.00 0.41 N ATOM 88 CZ ARG B 7 1.390 -5.389 2.097 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.464 -5.874 1.534 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.190 -4.100 2.107 1.00 1.08 N ATOM 0 HA ARG B 7 0.698 -9.519 -1.263 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.534 -9.907 0.995 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.482 -8.433 0.973 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.129 -7.238 0.618 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.528 -8.736 1.247 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.059 -8.141 3.393 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.732 -7.923 2.919 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.321 -5.783 3.088 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.624 -6.881 1.525 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.142 -5.246 1.104 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.353 -3.717 2.546 1.00 1.08 H new ATOM 0 HH22 ARG B 7 1.871 -3.475 1.676 1.00 1.08 H new ATOM 104 N ARG B 8 2.174 -6.627 -1.533 1.00 0.68 N ATOM 105 CA ARG B 8 1.955 -5.248 -2.066 1.00 0.67 C ATOM 106 C ARG B 8 1.300 -5.346 -3.428 1.00 0.48 C ATOM 107 O ARG B 8 0.398 -4.598 -3.750 1.00 0.50 O ATOM 108 CB ARG B 8 3.350 -4.633 -2.174 1.00 0.77 C ATOM 109 CG ARG B 8 3.258 -3.110 -2.059 1.00 0.73 C ATOM 110 CD ARG B 8 3.038 -2.710 -0.596 1.00 0.73 C ATOM 111 NE ARG B 8 4.165 -3.334 0.159 1.00 0.85 N ATOM 112 CZ ARG B 8 5.380 -2.849 0.072 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.633 -1.808 -0.678 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.349 -3.412 0.741 1.00 1.16 N ATOM 0 H ARG B 8 3.137 -6.843 -1.274 1.00 0.68 H new ATOM 0 HA ARG B 8 1.307 -4.643 -1.432 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.993 -5.028 -1.387 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.805 -4.908 -3.125 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.172 -2.652 -2.437 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.438 -2.739 -2.674 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.040 -1.626 -0.480 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.075 -3.068 -0.231 1.00 0.73 H new ATOM 0 HE ARG B 8 3.988 -4.147 0.749 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.881 -1.363 -1.204 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.583 -1.441 -0.737 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.159 -4.225 1.327 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.296 -3.039 0.677 1.00 1.16 H new ATOM 128 N GLU B 9 1.706 -6.295 -4.216 1.00 0.38 N ATOM 129 CA GLU B 9 1.047 -6.462 -5.535 1.00 0.34 C ATOM 130 C GLU B 9 -0.414 -6.789 -5.265 1.00 0.31 C ATOM 131 O GLU B 9 -1.306 -6.385 -5.985 1.00 0.34 O ATOM 132 CB GLU B 9 1.768 -7.623 -6.224 1.00 0.40 C ATOM 133 CG GLU B 9 3.257 -7.293 -6.363 1.00 0.59 C ATOM 134 CD GLU B 9 3.570 -6.932 -7.817 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.197 -7.697 -8.691 1.00 1.88 O ATOM 136 OE2 GLU B 9 4.178 -5.896 -8.032 1.00 1.73 O ATOM 0 H GLU B 9 2.456 -6.955 -4.009 1.00 0.38 H new ATOM 0 HA GLU B 9 1.093 -5.576 -6.169 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.640 -8.538 -5.646 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.332 -7.803 -7.207 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.518 -6.462 -5.707 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.859 -8.146 -6.052 1.00 0.59 H new ATOM 143 N ARG B 10 -0.658 -7.472 -4.180 1.00 0.31 N ATOM 144 CA ARG B 10 -2.051 -7.780 -3.791 1.00 0.38 C ATOM 145 C ARG B 10 -2.676 -6.512 -3.220 1.00 0.35 C ATOM 146 O ARG B 10 -3.881 -6.401 -3.102 1.00 0.40 O ATOM 147 CB ARG B 10 -1.947 -8.869 -2.720 1.00 0.46 C ATOM 148 CG ARG B 10 -2.572 -10.163 -3.242 1.00 0.73 C ATOM 149 CD ARG B 10 -1.975 -11.356 -2.492 1.00 0.67 C ATOM 150 NE ARG B 10 -2.683 -12.550 -3.040 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.386 -13.018 -4.228 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.463 -12.450 -4.961 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.019 -14.063 -4.686 1.00 2.20 N ATOM 0 H ARG B 10 0.057 -7.829 -3.546 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.667 -8.118 -4.624 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.902 -9.037 -2.459 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.455 -8.549 -1.811 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.653 -10.138 -3.106 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.388 -10.263 -4.312 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.899 -11.426 -2.654 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.130 -11.264 -1.417 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.406 -13.007 -2.484 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.964 -11.632 -4.610 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -1.242 -12.825 -5.884 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -3.740 -14.511 -4.120 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -2.793 -14.432 -5.610 1.00 2.20 H new ATOM 167 N ARG B 11 -1.862 -5.538 -2.884 1.00 0.29 N ATOM 168 CA ARG B 11 -2.421 -4.274 -2.349 1.00 0.29 C ATOM 169 C ARG B 11 -2.717 -3.315 -3.495 1.00 0.24 C ATOM 170 O ARG B 11 -3.210 -2.232 -3.276 1.00 0.25 O ATOM 171 CB ARG B 11 -1.353 -3.672 -1.440 1.00 0.32 C ATOM 172 CG ARG B 11 -1.133 -4.540 -0.194 1.00 0.41 C ATOM 173 CD ARG B 11 -2.450 -4.738 0.556 1.00 0.55 C ATOM 174 NE ARG B 11 -2.411 -6.164 0.984 1.00 1.59 N ATOM 175 CZ ARG B 11 -2.405 -6.490 2.251 1.00 2.18 C ATOM 176 NH1 ARG B 11 -2.433 -5.571 3.187 1.00 3.24 N ATOM 177 NH2 ARG B 11 -2.369 -7.750 2.585 1.00 1.76 N ATOM 0 H ARG B 11 -0.845 -5.571 -2.959 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.348 -4.454 -1.805 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.416 -3.575 -1.989 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.651 -2.668 -1.139 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.723 -5.507 -0.485 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.401 -4.068 0.461 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.527 -4.067 1.411 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.308 -4.537 -0.085 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.389 -6.899 0.277 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -2.460 -4.584 2.932 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -2.428 -5.844 4.170 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -2.346 -8.469 1.862 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -2.364 -8.017 3.570 1.00 1.76 H new ATOM 191 N ALA B 12 -2.441 -3.697 -4.721 1.00 0.24 N ATOM 192 CA ALA B 12 -2.749 -2.775 -5.857 1.00 0.28 C ATOM 193 C ALA B 12 -4.213 -2.350 -5.745 1.00 0.31 C ATOM 194 O ALA B 12 -4.598 -1.276 -6.165 1.00 0.33 O ATOM 195 CB ALA B 12 -2.513 -3.596 -7.126 1.00 0.34 C ATOM 0 H ALA B 12 -2.023 -4.591 -4.979 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.134 -1.875 -5.861 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.721 -2.981 -8.001 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.476 -3.931 -7.155 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.174 -4.463 -7.127 1.00 0.34 H new ATOM 201 N GLU B 13 -5.022 -3.183 -5.140 1.00 0.34 N ATOM 202 CA GLU B 13 -6.450 -2.827 -4.949 1.00 0.41 C ATOM 203 C GLU B 13 -6.544 -1.822 -3.805 1.00 0.38 C ATOM 204 O GLU B 13 -7.364 -0.926 -3.821 1.00 0.42 O ATOM 205 CB GLU B 13 -7.154 -4.138 -4.590 1.00 0.48 C ATOM 206 CG GLU B 13 -7.198 -5.053 -5.819 1.00 0.52 C ATOM 207 CD GLU B 13 -8.653 -5.336 -6.197 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.452 -4.416 -6.134 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.945 -6.469 -6.544 1.00 1.15 O ATOM 0 H GLU B 13 -4.749 -4.094 -4.772 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.904 -2.376 -5.831 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.627 -4.633 -3.774 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.166 -3.935 -4.239 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.680 -4.582 -6.654 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.678 -5.988 -5.608 1.00 0.52 H new ATOM 216 N LYS B 14 -5.677 -1.940 -2.830 1.00 0.33 N ATOM 217 CA LYS B 14 -5.685 -0.962 -1.710 1.00 0.33 C ATOM 218 C LYS B 14 -4.961 0.294 -2.190 1.00 0.28 C ATOM 219 O LYS B 14 -5.298 1.408 -1.841 1.00 0.30 O ATOM 220 CB LYS B 14 -4.911 -1.647 -0.582 1.00 0.31 C ATOM 221 CG LYS B 14 -5.662 -2.901 -0.133 1.00 0.38 C ATOM 222 CD LYS B 14 -6.702 -2.521 0.925 1.00 1.23 C ATOM 223 CE LYS B 14 -7.207 -3.786 1.627 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.667 -3.832 1.336 1.00 1.83 N ATOM 0 H LYS B 14 -4.968 -2.670 -2.765 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.682 -0.676 -1.376 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.910 -1.913 -0.923 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.790 -0.963 0.258 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.151 -3.371 -0.987 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.962 -3.631 0.275 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.262 -1.840 1.653 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.535 -1.995 0.458 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.701 -4.675 1.250 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.020 -3.743 2.700 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.084 -4.673 1.785 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.123 -2.976 1.712 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.815 -3.879 0.308 1.00 1.83 H new ATOM 238 N GLN B 15 -3.976 0.094 -3.017 1.00 0.25 N ATOM 239 CA GLN B 15 -3.197 1.219 -3.589 1.00 0.24 C ATOM 240 C GLN B 15 -4.043 1.950 -4.621 1.00 0.28 C ATOM 241 O GLN B 15 -4.167 3.153 -4.596 1.00 0.28 O ATOM 242 CB GLN B 15 -2.001 0.537 -4.263 1.00 0.24 C ATOM 243 CG GLN B 15 -0.731 0.822 -3.467 1.00 0.25 C ATOM 244 CD GLN B 15 0.261 -0.320 -3.680 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.012 -1.495 -3.187 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.292 -0.141 -4.298 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.672 -0.829 -3.327 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.891 1.954 -2.845 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.170 -0.538 -4.324 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.891 0.901 -5.285 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.291 1.767 -3.787 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.966 0.923 -2.407 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.503 0.780 -4.683 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.947 -0.912 -4.432 1.00 0.33 H new ATOM 255 N ALA B 16 -4.632 1.228 -5.527 1.00 0.35 N ATOM 256 CA ALA B 16 -5.480 1.887 -6.560 1.00 0.41 C ATOM 257 C ALA B 16 -6.721 2.481 -5.898 1.00 0.40 C ATOM 258 O ALA B 16 -7.281 3.449 -6.374 1.00 0.43 O ATOM 259 CB ALA B 16 -5.861 0.780 -7.543 1.00 0.48 C ATOM 0 H ALA B 16 -4.565 0.213 -5.600 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.963 2.702 -7.067 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.487 1.195 -8.333 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.958 0.356 -7.981 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.410 -0.001 -7.017 1.00 0.48 H new ATOM 265 N GLN B 17 -7.137 1.936 -4.785 1.00 0.40 N ATOM 266 CA GLN B 17 -8.320 2.512 -4.091 1.00 0.42 C ATOM 267 C GLN B 17 -7.848 3.731 -3.315 1.00 0.37 C ATOM 268 O GLN B 17 -8.522 4.739 -3.229 1.00 0.40 O ATOM 269 CB GLN B 17 -8.818 1.419 -3.146 1.00 0.45 C ATOM 270 CG GLN B 17 -9.718 0.450 -3.915 1.00 0.53 C ATOM 271 CD GLN B 17 -10.996 1.173 -4.345 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.378 1.122 -5.497 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.678 1.848 -3.461 1.00 1.33 N ATOM 0 H GLN B 17 -6.713 1.126 -4.333 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.117 2.819 -4.768 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.972 0.883 -2.716 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.369 1.863 -2.317 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.193 0.066 -4.790 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.966 -0.408 -3.289 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.357 1.891 -2.494 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.532 2.333 -3.737 1.00 1.33 H new ATOM 282 N TRP B 18 -6.665 3.644 -2.782 1.00 0.32 N ATOM 283 CA TRP B 18 -6.088 4.789 -2.040 1.00 0.30 C ATOM 284 C TRP B 18 -5.631 5.839 -3.046 1.00 0.31 C ATOM 285 O TRP B 18 -5.914 7.014 -2.923 1.00 0.35 O ATOM 286 CB TRP B 18 -4.870 4.217 -1.315 1.00 0.25 C ATOM 287 CG TRP B 18 -4.107 5.342 -0.698 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.201 5.768 0.578 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.138 6.196 -1.339 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.352 6.852 0.745 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.667 7.142 -0.411 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.630 6.228 -2.631 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.717 8.095 -0.767 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.682 7.169 -2.996 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.223 8.103 -2.074 1.00 0.38 C ATOM 0 H TRP B 18 -6.068 2.818 -2.831 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.797 5.249 -1.352 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.185 3.509 -0.548 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.237 3.670 -2.014 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.832 5.337 1.342 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.249 7.370 1.618 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.978 5.511 -3.359 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.367 8.817 -0.044 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.296 7.177 -4.005 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.485 8.834 -2.368 1.00 0.38 H new ATOM 306 N LYS B 19 -4.920 5.399 -4.041 1.00 0.30 N ATOM 307 CA LYS B 19 -4.412 6.327 -5.083 1.00 0.37 C ATOM 308 C LYS B 19 -5.595 7.017 -5.727 1.00 0.46 C ATOM 309 O LYS B 19 -5.539 8.177 -6.085 1.00 0.70 O ATOM 310 CB LYS B 19 -3.689 5.445 -6.105 1.00 0.40 C ATOM 311 CG LYS B 19 -2.328 4.998 -5.563 1.00 0.49 C ATOM 312 CD LYS B 19 -1.608 4.166 -6.626 1.00 0.96 C ATOM 313 CE LYS B 19 -0.103 4.184 -6.356 1.00 1.30 C ATOM 314 NZ LYS B 19 0.525 3.813 -7.655 1.00 1.92 N ATOM 0 H LYS B 19 -4.665 4.421 -4.179 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.745 7.090 -4.682 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.299 4.572 -6.336 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.553 5.995 -7.036 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.727 5.867 -5.296 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.461 4.411 -4.654 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.978 3.141 -6.613 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.815 4.567 -7.618 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.227 5.169 -6.025 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.166 3.477 -5.571 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.560 3.804 -7.550 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.197 2.868 -7.942 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.257 4.508 -8.381 1.00 1.92 H new ATOM 328 N ALA B 20 -6.677 6.306 -5.863 1.00 0.44 N ATOM 329 CA ALA B 20 -7.875 6.920 -6.471 1.00 0.52 C ATOM 330 C ALA B 20 -8.351 8.081 -5.600 1.00 0.56 C ATOM 331 O ALA B 20 -8.924 9.039 -6.081 1.00 0.74 O ATOM 332 CB ALA B 20 -8.926 5.819 -6.509 1.00 0.55 C ATOM 0 H ALA B 20 -6.779 5.331 -5.579 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.676 7.314 -7.468 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.844 6.207 -6.950 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.559 4.986 -7.109 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.128 5.474 -5.495 1.00 0.55 H new ATOM 338 N ALA B 21 -8.113 8.000 -4.316 1.00 0.54 N ATOM 339 CA ALA B 21 -8.547 9.097 -3.408 1.00 0.66 C ATOM 340 C ALA B 21 -7.343 9.719 -2.713 1.00 0.73 C ATOM 341 O ALA B 21 -7.440 10.256 -1.627 1.00 0.99 O ATOM 342 CB ALA B 21 -9.482 8.440 -2.396 1.00 0.71 C ATOM 0 H ALA B 21 -7.637 7.221 -3.860 1.00 0.54 H new ATOM 0 HA ALA B 21 -9.045 9.902 -3.948 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.842 9.191 -1.692 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.329 7.996 -2.918 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.943 7.663 -1.853 1.00 0.71 H new ATOM 348 N ASN B 22 -6.218 9.671 -3.355 1.00 0.73 N ATOM 349 CA ASN B 22 -4.988 10.282 -2.770 1.00 0.88 C ATOM 350 C ASN B 22 -4.008 10.698 -3.871 1.00 1.08 C ATOM 351 O ASN B 22 -2.832 10.402 -3.796 1.00 0.00 O ATOM 352 CB ASN B 22 -4.362 9.217 -1.879 1.00 0.93 C ATOM 353 CG ASN B 22 -5.252 8.992 -0.661 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.747 7.811 -0.456 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.497 9.899 0.109 1.00 0.94 N flip ATOM 0 H ASN B 22 -6.090 9.233 -4.267 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.232 11.182 -2.205 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.243 8.286 -2.434 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.367 9.529 -1.564 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.106 10.827 -0.055 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.094 9.733 0.920 1.00 0.94 H new ATOM 362 N PRO B 23 -4.520 11.409 -4.839 1.00 0.00 N ATOM 363 CA PRO B 23 -3.671 11.912 -5.934 1.00 0.00 C ATOM 364 C PRO B 23 -2.797 13.013 -5.347 1.00 0.00 C ATOM 365 O PRO B 23 -1.701 13.276 -5.801 1.00 0.00 O ATOM 366 CB PRO B 23 -4.668 12.455 -6.953 1.00 0.00 C ATOM 367 CG PRO B 23 -5.892 12.771 -6.158 1.00 0.00 C ATOM 368 CD PRO B 23 -5.910 11.817 -4.991 1.00 0.00 C ATOM 0 HA PRO B 23 -3.015 11.174 -6.395 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.280 13.343 -7.452 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.880 11.720 -7.730 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.873 13.805 -5.812 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.789 12.655 -6.766 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.284 12.300 -4.088 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.557 10.962 -5.186 1.00 0.00 H new