USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 193 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 : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.61! K(o=-1.6!,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -21.096 1.392 -2.713 1.00 2.14 N ATOM 45 CA PHE A 5 -20.186 2.146 -1.867 1.00 2.22 C ATOM 46 C PHE A 5 -19.115 1.233 -1.265 1.00 40.03 C ATOM 47 O PHE A 5 -18.031 1.693 -0.909 1.00 74.30 O ATOM 48 CB PHE A 5 -21.022 2.746 -0.735 1.00 11.40 C ATOM 49 CG PHE A 5 -21.983 3.847 -1.188 1.00 63.25 C ATOM 50 CD1 PHE A 5 -23.250 3.888 -0.697 1.00 62.24 C ATOM 51 CD2 PHE A 5 -21.570 4.786 -2.082 1.00 4.34 C ATOM 52 CE1 PHE A 5 -24.143 4.910 -1.117 1.00 12.05 C ATOM 53 CE2 PHE A 5 -22.461 5.807 -2.502 1.00 31.52 C ATOM 54 CZ PHE A 5 -23.729 5.848 -2.011 1.00 32.43 C ATOM 0 HA PHE A 5 -19.683 2.915 -2.453 1.00 2.22 H new ATOM 0 HB2 PHE A 5 -21.595 1.950 -0.259 1.00 11.40 H new ATOM 0 HB3 PHE A 5 -20.351 3.152 0.022 1.00 11.40 H new ATOM 0 HD1 PHE A 5 -23.578 3.143 0.013 1.00 62.24 H new ATOM 0 HD2 PHE A 5 -20.563 4.754 -2.472 1.00 4.34 H new ATOM 0 HE1 PHE A 5 -25.150 4.942 -0.727 1.00 12.05 H new ATOM 0 HE2 PHE A 5 -22.133 6.552 -3.212 1.00 31.52 H new ATOM 0 HZ PHE A 5 -24.407 6.625 -2.331 1.00 32.43 H new ATOM 64 N GLY A 6 -19.456 -0.043 -1.170 1.00 41.42 N ATOM 65 CA GLY A 6 -18.538 -1.025 -0.617 1.00 72.42 C ATOM 66 C GLY A 6 -17.220 -1.041 -1.395 1.00 72.44 C ATOM 67 O GLY A 6 -16.159 -1.278 -0.820 1.00 53.11 O ATOM 0 H GLY A 6 -20.356 -0.421 -1.467 1.00 41.42 H new ATOM 0 HA2 GLY A 6 -18.343 -0.797 0.431 1.00 72.42 H new ATOM 0 HA3 GLY A 6 -18.995 -2.014 -0.648 1.00 72.42 H new ATOM 71 N LEU A 7 -17.331 -0.785 -2.690 1.00 75.01 N ATOM 72 CA LEU A 7 -16.162 -0.768 -3.552 1.00 72.22 C ATOM 73 C LEU A 7 -15.232 0.369 -3.121 1.00 44.44 C ATOM 74 O LEU A 7 -14.018 0.284 -3.301 1.00 75.15 O ATOM 75 CB LEU A 7 -16.581 -0.694 -5.022 1.00 53.52 C ATOM 76 CG LEU A 7 -15.477 -0.955 -6.048 1.00 33.52 C ATOM 77 CD1 LEU A 7 -15.766 -2.223 -6.854 1.00 33.33 C ATOM 78 CD2 LEU A 7 -15.269 0.263 -6.951 1.00 4.25 C ATOM 0 H LEU A 7 -18.213 -0.588 -3.163 1.00 75.01 H new ATOM 0 HA LEU A 7 -15.601 -1.697 -3.450 1.00 72.22 H new ATOM 0 HB2 LEU A 7 -17.381 -1.415 -5.188 1.00 53.52 H new ATOM 0 HB3 LEU A 7 -16.999 0.295 -5.211 1.00 53.52 H new ATOM 0 HG LEU A 7 -14.543 -1.121 -5.510 1.00 33.52 H new ATOM 0 HD11 LEU A 7 -14.966 -2.385 -7.576 1.00 33.33 H new ATOM 0 HD12 LEU A 7 -15.825 -3.077 -6.180 1.00 33.33 H new ATOM 0 HD13 LEU A 7 -16.713 -2.111 -7.381 1.00 33.33 H new ATOM 0 HD21 LEU A 7 -14.479 0.051 -7.671 1.00 4.25 H new ATOM 0 HD22 LEU A 7 -16.195 0.484 -7.482 1.00 4.25 H new ATOM 0 HD23 LEU A 7 -14.985 1.122 -6.343 1.00 4.25 H new ATOM 90 N LEU A 8 -15.838 1.405 -2.558 1.00 3.42 N ATOM 91 CA LEU A 8 -15.079 2.555 -2.099 1.00 21.53 C ATOM 92 C LEU A 8 -14.259 2.162 -0.868 1.00 74.44 C ATOM 93 O LEU A 8 -13.224 2.766 -0.589 1.00 51.14 O ATOM 94 CB LEU A 8 -16.006 3.749 -1.865 1.00 41.11 C ATOM 95 CG LEU A 8 -15.526 5.091 -2.421 1.00 21.41 C ATOM 96 CD1 LEU A 8 -15.619 5.117 -3.947 1.00 72.54 C ATOM 97 CD2 LEU A 8 -16.285 6.254 -1.779 1.00 34.52 C ATOM 0 H LEU A 8 -16.845 1.471 -2.410 1.00 3.42 H new ATOM 0 HA LEU A 8 -14.372 2.875 -2.864 1.00 21.53 H new ATOM 0 HB2 LEU A 8 -16.976 3.522 -2.306 1.00 41.11 H new ATOM 0 HB3 LEU A 8 -16.161 3.858 -0.792 1.00 41.11 H new ATOM 0 HG LEU A 8 -14.474 5.212 -2.161 1.00 21.41 H new ATOM 0 HD11 LEU A 8 -15.272 6.082 -4.316 1.00 72.54 H new ATOM 0 HD12 LEU A 8 -14.997 4.324 -4.363 1.00 72.54 H new ATOM 0 HD13 LEU A 8 -16.654 4.963 -4.251 1.00 72.54 H new ATOM 0 HD21 LEU A 8 -15.924 7.196 -2.192 1.00 34.52 H new ATOM 0 HD22 LEU A 8 -17.350 6.151 -1.986 1.00 34.52 H new ATOM 0 HD23 LEU A 8 -16.122 6.244 -0.701 1.00 34.52 H new ATOM 109 N GLY A 9 -14.753 1.154 -0.165 1.00 14.42 N ATOM 110 CA GLY A 9 -14.079 0.673 1.029 1.00 61.35 C ATOM 111 C GLY A 9 -12.974 -0.322 0.672 1.00 72.11 C ATOM 112 O GLY A 9 -12.029 -0.507 1.437 1.00 62.11 O ATOM 0 H GLY A 9 -15.612 0.657 -0.399 1.00 14.42 H new ATOM 0 HA2 GLY A 9 -13.653 1.515 1.574 1.00 61.35 H new ATOM 0 HA3 GLY A 9 -14.802 0.197 1.692 1.00 61.35 H new ATOM 116 N PHE A 10 -13.129 -0.937 -0.491 1.00 11.42 N ATOM 117 CA PHE A 10 -12.156 -1.911 -0.958 1.00 34.11 C ATOM 118 C PHE A 10 -11.002 -1.223 -1.692 1.00 24.51 C ATOM 119 O PHE A 10 -9.867 -1.695 -1.651 1.00 41.13 O ATOM 120 CB PHE A 10 -12.884 -2.837 -1.934 1.00 33.02 C ATOM 121 CG PHE A 10 -12.066 -3.201 -3.175 1.00 33.32 C ATOM 122 CD1 PHE A 10 -11.142 -4.197 -3.114 1.00 45.11 C ATOM 123 CD2 PHE A 10 -12.262 -2.527 -4.340 1.00 32.22 C ATOM 124 CE1 PHE A 10 -10.383 -4.534 -4.265 1.00 23.14 C ATOM 125 CE2 PHE A 10 -11.502 -2.864 -5.492 1.00 74.33 C ATOM 126 CZ PHE A 10 -10.579 -3.860 -5.430 1.00 3.03 C ATOM 0 H PHE A 10 -13.913 -0.780 -1.124 1.00 11.42 H new ATOM 0 HA PHE A 10 -11.740 -2.457 -0.112 1.00 34.11 H new ATOM 0 HB2 PHE A 10 -13.160 -3.753 -1.412 1.00 33.02 H new ATOM 0 HB3 PHE A 10 -13.811 -2.358 -2.250 1.00 33.02 H new ATOM 0 HD1 PHE A 10 -10.986 -4.732 -2.189 1.00 45.11 H new ATOM 0 HD2 PHE A 10 -12.995 -1.736 -4.389 1.00 32.22 H new ATOM 0 HE1 PHE A 10 -9.650 -5.326 -4.216 1.00 23.14 H new ATOM 0 HE2 PHE A 10 -11.658 -2.329 -6.417 1.00 74.33 H new ATOM 0 HZ PHE A 10 -10.001 -4.116 -6.306 1.00 3.03 H new ATOM 136 N LEU A 11 -11.333 -0.119 -2.344 1.00 30.41 N ATOM 137 CA LEU A 11 -10.338 0.639 -3.085 1.00 61.24 C ATOM 138 C LEU A 11 -9.435 1.385 -2.101 1.00 74.40 C ATOM 139 O LEU A 11 -8.242 1.554 -2.352 1.00 11.44 O ATOM 140 CB LEU A 11 -11.014 1.550 -4.112 1.00 23.51 C ATOM 141 CG LEU A 11 -10.093 2.174 -5.163 1.00 54.04 C ATOM 142 CD1 LEU A 11 -10.395 1.615 -6.556 1.00 24.44 C ATOM 143 CD2 LEU A 11 -10.177 3.702 -5.128 1.00 13.33 C ATOM 0 H LEU A 11 -12.276 0.269 -2.375 1.00 30.41 H new ATOM 0 HA LEU A 11 -9.699 -0.031 -3.660 1.00 61.24 H new ATOM 0 HB2 LEU A 11 -11.784 0.975 -4.627 1.00 23.51 H new ATOM 0 HB3 LEU A 11 -11.520 2.354 -3.578 1.00 23.51 H new ATOM 0 HG LEU A 11 -9.065 1.903 -4.922 1.00 54.04 H new ATOM 0 HD11 LEU A 11 -9.727 2.074 -7.285 1.00 24.44 H new ATOM 0 HD12 LEU A 11 -10.244 0.535 -6.555 1.00 24.44 H new ATOM 0 HD13 LEU A 11 -11.429 1.837 -6.821 1.00 24.44 H new ATOM 0 HD21 LEU A 11 -9.513 4.120 -5.884 1.00 13.33 H new ATOM 0 HD22 LEU A 11 -11.201 4.015 -5.331 1.00 13.33 H new ATOM 0 HD23 LEU A 11 -9.877 4.060 -4.143 1.00 13.33 H new ATOM 155 N ALA A 12 -10.037 1.813 -1.001 1.00 41.21 N ATOM 156 CA ALA A 12 -9.302 2.536 0.022 1.00 71.34 C ATOM 157 C ALA A 12 -8.433 1.555 0.811 1.00 13.23 C ATOM 158 O ALA A 12 -7.508 1.964 1.511 1.00 15.20 O ATOM 159 CB ALA A 12 -10.284 3.295 0.916 1.00 4.11 C ATOM 0 H ALA A 12 -11.026 1.673 -0.796 1.00 41.21 H new ATOM 0 HA ALA A 12 -8.638 3.272 -0.431 1.00 71.34 H new ATOM 0 HB1 ALA A 12 -9.732 3.838 1.684 1.00 4.11 H new ATOM 0 HB2 ALA A 12 -10.855 4.001 0.312 1.00 4.11 H new ATOM 0 HB3 ALA A 12 -10.965 2.588 1.390 1.00 4.11 H new ATOM 165 N ALA A 13 -8.762 0.280 0.671 1.00 12.53 N ATOM 166 CA ALA A 13 -8.023 -0.763 1.361 1.00 3.31 C ATOM 167 C ALA A 13 -6.627 -0.887 0.747 1.00 64.12 C ATOM 168 O ALA A 13 -5.634 -0.982 1.467 1.00 32.40 O ATOM 169 CB ALA A 13 -8.807 -2.076 1.293 1.00 31.13 C ATOM 0 H ALA A 13 -9.531 -0.055 0.090 1.00 12.53 H new ATOM 0 HA ALA A 13 -7.899 -0.511 2.414 1.00 3.31 H new ATOM 0 HB1 ALA A 13 -8.252 -2.858 1.811 1.00 31.13 H new ATOM 0 HB2 ALA A 13 -9.779 -1.945 1.769 1.00 31.13 H new ATOM 0 HB3 ALA A 13 -8.949 -2.361 0.251 1.00 31.13 H new ATOM 289 N GLU A 21 8.312 5.089 -2.733 1.00 32.41 N ATOM 290 CA GLU A 21 8.553 5.773 -3.993 1.00 50.32 C ATOM 291 C GLU A 21 10.053 5.995 -4.199 1.00 44.23 C ATOM 292 O GLU A 21 10.554 5.875 -5.316 1.00 43.30 O ATOM 293 CB GLU A 21 7.790 7.098 -4.052 1.00 54.21 C ATOM 294 CG GLU A 21 6.279 6.864 -3.974 1.00 32.24 C ATOM 295 CD GLU A 21 5.513 8.182 -4.112 1.00 43.22 C ATOM 296 OE1 GLU A 21 4.856 8.412 -5.137 1.00 54.22 O ATOM 297 OE2 GLU A 21 5.617 8.981 -3.105 1.00 42.31 O ATOM 0 HA GLU A 21 8.185 5.142 -4.802 1.00 50.32 H new ATOM 0 HB2 GLU A 21 8.105 7.740 -3.230 1.00 54.21 H new ATOM 0 HB3 GLU A 21 8.033 7.621 -4.977 1.00 54.21 H new ATOM 0 HG2 GLU A 21 5.972 6.177 -4.762 1.00 32.24 H new ATOM 0 HG3 GLU A 21 6.029 6.391 -3.024 1.00 32.24 H new ATOM 305 N GLN A 22 10.727 6.316 -3.105 1.00 61.53 N ATOM 306 CA GLN A 22 12.159 6.556 -3.151 1.00 74.12 C ATOM 307 C GLN A 22 12.898 5.282 -3.565 1.00 54.34 C ATOM 308 O GLN A 22 13.794 5.325 -4.407 1.00 73.53 O ATOM 309 CB GLN A 22 12.673 7.074 -1.805 1.00 54.33 C ATOM 310 CG GLN A 22 14.191 6.926 -1.705 1.00 32.45 C ATOM 311 CD GLN A 22 14.733 7.657 -0.475 1.00 61.23 C ATOM 312 OE1 GLN A 22 15.230 8.769 -0.551 1.00 62.33 O ATOM 313 NE2 GLN A 22 14.611 6.973 0.659 1.00 54.55 N ATOM 0 H GLN A 22 10.308 6.416 -2.181 1.00 61.53 H new ATOM 0 HA GLN A 22 12.354 7.326 -3.898 1.00 74.12 H new ATOM 0 HB2 GLN A 22 12.397 8.122 -1.685 1.00 54.33 H new ATOM 0 HB3 GLN A 22 12.196 6.524 -0.994 1.00 54.33 H new ATOM 0 HG2 GLN A 22 14.454 5.870 -1.650 1.00 32.45 H new ATOM 0 HG3 GLN A 22 14.659 7.325 -2.605 1.00 32.45 H new ATOM 0 HE21 GLN A 22 14.185 6.046 0.652 1.00 54.55 H new ATOM 0 HE22 GLN A 22 14.943 7.375 1.535 1.00 54.55 H new ATOM 322 N GLU A 23 12.493 4.177 -2.957 1.00 4.43 N ATOM 323 CA GLU A 23 13.105 2.892 -3.252 1.00 73.30 C ATOM 324 C GLU A 23 12.819 2.489 -4.700 1.00 22.12 C ATOM 325 O GLU A 23 13.657 1.866 -5.352 1.00 65.15 O ATOM 326 CB GLU A 23 12.621 1.817 -2.278 1.00 42.24 C ATOM 327 CG GLU A 23 13.440 1.840 -0.985 1.00 15.43 C ATOM 328 CD GLU A 23 13.519 0.445 -0.362 1.00 42.54 C ATOM 329 OE1 GLU A 23 13.766 -0.540 -1.074 1.00 12.22 O ATOM 330 OE2 GLU A 23 13.312 0.403 0.911 1.00 61.31 O ATOM 0 H GLU A 23 11.748 4.145 -2.261 1.00 4.43 H new ATOM 0 HA GLU A 23 14.184 2.988 -3.128 1.00 73.30 H new ATOM 0 HB2 GLU A 23 11.568 1.977 -2.048 1.00 42.24 H new ATOM 0 HB3 GLU A 23 12.700 0.835 -2.745 1.00 42.24 H new ATOM 0 HG2 GLU A 23 14.445 2.207 -1.193 1.00 15.43 H new ATOM 0 HG3 GLU A 23 12.988 2.534 -0.276 1.00 15.43 H new ATOM 338 N LEU A 24 11.634 2.861 -5.162 1.00 63.22 N ATOM 339 CA LEU A 24 11.228 2.545 -6.520 1.00 51.22 C ATOM 340 C LEU A 24 12.004 3.429 -7.499 1.00 25.44 C ATOM 341 O LEU A 24 12.363 2.988 -8.589 1.00 3.51 O ATOM 342 CB LEU A 24 9.709 2.656 -6.665 1.00 74.25 C ATOM 343 CG LEU A 24 9.070 1.774 -7.740 1.00 23.34 C ATOM 344 CD1 LEU A 24 7.577 1.580 -7.474 1.00 23.12 C ATOM 345 CD2 LEU A 24 9.336 2.336 -9.138 1.00 3.33 C ATOM 0 H LEU A 24 10.942 3.378 -4.619 1.00 63.22 H new ATOM 0 HA LEU A 24 11.474 1.510 -6.759 1.00 51.22 H new ATOM 0 HB2 LEU A 24 9.254 2.412 -5.705 1.00 74.25 H new ATOM 0 HB3 LEU A 24 9.460 3.695 -6.881 1.00 74.25 H new ATOM 0 HG LEU A 24 9.534 0.789 -7.695 1.00 23.34 H new ATOM 0 HD11 LEU A 24 7.148 0.950 -8.253 1.00 23.12 H new ATOM 0 HD12 LEU A 24 7.439 1.103 -6.504 1.00 23.12 H new ATOM 0 HD13 LEU A 24 7.078 2.549 -7.476 1.00 23.12 H new ATOM 0 HD21 LEU A 24 8.871 1.691 -9.884 1.00 3.33 H new ATOM 0 HD22 LEU A 24 8.916 3.339 -9.213 1.00 3.33 H new ATOM 0 HD23 LEU A 24 10.411 2.379 -9.314 1.00 3.33 H new ATOM 357 N LEU A 25 12.243 4.661 -7.073 1.00 73.11 N ATOM 358 CA LEU A 25 12.971 5.610 -7.898 1.00 51.45 C ATOM 359 C LEU A 25 14.403 5.110 -8.100 1.00 72.03 C ATOM 360 O LEU A 25 14.920 5.131 -9.216 1.00 54.54 O ATOM 361 CB LEU A 25 12.889 7.015 -7.297 1.00 41.03 C ATOM 362 CG LEU A 25 13.915 8.025 -7.813 1.00 20.44 C ATOM 363 CD1 LEU A 25 13.665 8.358 -9.285 1.00 22.22 C ATOM 364 CD2 LEU A 25 13.936 9.280 -6.937 1.00 34.04 C ATOM 0 H LEU A 25 11.945 5.024 -6.167 1.00 73.11 H new ATOM 0 HA LEU A 25 12.516 5.684 -8.886 1.00 51.45 H new ATOM 0 HB2 LEU A 25 11.891 7.412 -7.485 1.00 41.03 H new ATOM 0 HB3 LEU A 25 13.001 6.933 -6.216 1.00 41.03 H new ATOM 0 HG LEU A 25 14.904 7.571 -7.750 1.00 20.44 H new ATOM 0 HD11 LEU A 25 14.409 9.078 -9.626 1.00 22.22 H new ATOM 0 HD12 LEU A 25 13.740 7.449 -9.882 1.00 22.22 H new ATOM 0 HD13 LEU A 25 12.668 8.785 -9.397 1.00 22.22 H new ATOM 0 HD21 LEU A 25 14.674 9.982 -7.325 1.00 34.04 H new ATOM 0 HD22 LEU A 25 12.951 9.747 -6.946 1.00 34.04 H new ATOM 0 HD23 LEU A 25 14.198 9.006 -5.915 1.00 34.04 H new ATOM 376 N GLU A 26 15.003 4.673 -7.003 1.00 32.33 N ATOM 377 CA GLU A 26 16.365 4.169 -7.045 1.00 13.23 C ATOM 378 C GLU A 26 16.449 2.943 -7.957 1.00 11.01 C ATOM 379 O GLU A 26 17.475 2.705 -8.592 1.00 60.44 O ATOM 380 CB GLU A 26 16.873 3.843 -5.640 1.00 20.13 C ATOM 381 CG GLU A 26 17.547 5.061 -5.004 1.00 73.31 C ATOM 382 CD GLU A 26 18.068 4.732 -3.604 1.00 61.33 C ATOM 383 OE1 GLU A 26 18.300 3.555 -3.290 1.00 44.21 O ATOM 384 OE2 GLU A 26 18.232 5.751 -2.830 1.00 2.35 O ATOM 0 H GLU A 26 14.571 4.657 -6.079 1.00 32.33 H new ATOM 0 HA GLU A 26 17.007 4.948 -7.456 1.00 13.23 H new ATOM 0 HB2 GLU A 26 16.042 3.516 -5.016 1.00 20.13 H new ATOM 0 HB3 GLU A 26 17.581 3.015 -5.688 1.00 20.13 H new ATOM 0 HG2 GLU A 26 18.372 5.394 -5.634 1.00 73.31 H new ATOM 0 HG3 GLU A 26 16.836 5.885 -4.947 1.00 73.31 H new ATOM 392 N LEU A 27 15.355 2.195 -7.991 1.00 33.12 N ATOM 393 CA LEU A 27 15.293 0.999 -8.814 1.00 50.24 C ATOM 394 C LEU A 27 14.997 1.396 -10.262 1.00 22.23 C ATOM 395 O LEU A 27 15.399 0.702 -11.194 1.00 52.11 O ATOM 396 CB LEU A 27 14.288 0.002 -8.234 1.00 43.11 C ATOM 397 CG LEU A 27 14.717 -1.467 -8.248 1.00 21.52 C ATOM 398 CD1 LEU A 27 15.045 -1.929 -9.669 1.00 32.21 C ATOM 399 CD2 LEU A 27 15.881 -1.709 -7.284 1.00 74.52 C ATOM 0 H LEU A 27 14.506 2.394 -7.462 1.00 33.12 H new ATOM 0 HA LEU A 27 16.255 0.486 -8.813 1.00 50.24 H new ATOM 0 HB2 LEU A 27 14.075 0.288 -7.204 1.00 43.11 H new ATOM 0 HB3 LEU A 27 13.354 0.093 -8.789 1.00 43.11 H new ATOM 0 HG LEU A 27 13.879 -2.070 -7.898 1.00 21.52 H new ATOM 0 HD11 LEU A 27 15.347 -2.976 -9.651 1.00 32.21 H new ATOM 0 HD12 LEU A 27 14.164 -1.817 -10.301 1.00 32.21 H new ATOM 0 HD13 LEU A 27 15.858 -1.324 -10.070 1.00 32.21 H new ATOM 0 HD21 LEU A 27 16.166 -2.761 -7.314 1.00 74.52 H new ATOM 0 HD22 LEU A 27 16.732 -1.094 -7.579 1.00 74.52 H new ATOM 0 HD23 LEU A 27 15.576 -1.444 -6.272 1.00 74.52 H new ATOM 411 N ASP A 28 14.297 2.512 -10.405 1.00 31.12 N ATOM 412 CA ASP A 28 13.943 3.010 -11.723 1.00 54.01 C ATOM 413 C ASP A 28 15.214 3.437 -12.461 1.00 62.43 C ATOM 414 O ASP A 28 15.500 2.942 -13.549 1.00 20.32 O ATOM 415 CB ASP A 28 13.023 4.227 -11.624 1.00 61.33 C ATOM 416 CG ASP A 28 11.785 4.179 -12.522 1.00 0.20 C ATOM 417 OD1 ASP A 28 10.873 3.367 -12.308 1.00 41.04 O ATOM 418 OD2 ASP A 28 11.780 5.031 -13.490 1.00 1.12 O ATOM 0 H ASP A 28 13.965 3.085 -9.629 1.00 31.12 H new ATOM 0 HA ASP A 28 13.428 2.212 -12.257 1.00 54.01 H new ATOM 0 HB2 ASP A 28 12.698 4.334 -10.589 1.00 61.33 H new ATOM 0 HB3 ASP A 28 13.598 5.119 -11.872 1.00 61.33 H new ATOM 424 N LYS A 29 15.942 4.352 -11.837 1.00 10.12 N ATOM 425 CA LYS A 29 17.176 4.851 -12.421 1.00 63.33 C ATOM 426 C LYS A 29 18.125 3.678 -12.677 1.00 61.42 C ATOM 427 O LYS A 29 18.837 3.660 -13.680 1.00 51.34 O ATOM 428 CB LYS A 29 17.778 5.949 -11.541 1.00 25.24 C ATOM 429 CG LYS A 29 18.384 5.359 -10.266 1.00 41.04 C ATOM 430 CD LYS A 29 19.856 5.000 -10.473 1.00 63.23 C ATOM 431 CE LYS A 29 20.677 5.305 -9.218 1.00 51.45 C ATOM 432 NZ LYS A 29 21.962 4.571 -9.247 1.00 14.03 N ATOM 0 H LYS A 29 15.701 4.760 -10.934 1.00 10.12 H new ATOM 0 HA LYS A 29 16.980 5.319 -13.386 1.00 63.33 H new ATOM 0 HB2 LYS A 29 18.546 6.486 -12.098 1.00 25.24 H new ATOM 0 HB3 LYS A 29 17.007 6.674 -11.280 1.00 25.24 H new ATOM 0 HG2 LYS A 29 18.292 6.076 -9.450 1.00 41.04 H new ATOM 0 HG3 LYS A 29 17.827 4.469 -9.972 1.00 41.04 H new ATOM 0 HD2 LYS A 29 19.945 3.942 -10.722 1.00 63.23 H new ATOM 0 HD3 LYS A 29 20.255 5.561 -11.318 1.00 63.23 H new ATOM 0 HE2 LYS A 29 20.865 6.377 -9.151 1.00 51.45 H new ATOM 0 HE3 LYS A 29 20.111 5.025 -8.329 1.00 51.45 H new ATOM 0 HZ1 LYS A 29 22.506 4.790 -8.388 1.00 14.03 H new ATOM 0 HZ2 LYS A 29 21.777 3.548 -9.289 1.00 14.03 H new ATOM 0 HZ3 LYS A 29 22.507 4.858 -10.085 1.00 14.03 H new ATOM 445 N TRP A 30 18.104 2.729 -11.754 1.00 51.44 N ATOM 446 CA TRP A 30 18.954 1.556 -11.868 1.00 41.25 C ATOM 447 C TRP A 30 18.570 0.817 -13.152 1.00 52.35 C ATOM 448 O TRP A 30 19.373 0.717 -14.078 1.00 22.34 O ATOM 449 CB TRP A 30 18.846 0.678 -10.619 1.00 22.43 C ATOM 450 CG TRP A 30 19.694 -0.595 -10.678 1.00 71.42 C ATOM 451 CD1 TRP A 30 20.954 -0.767 -10.255 1.00 41.02 C ATOM 452 CD2 TRP A 30 19.289 -1.873 -11.210 1.00 35.11 C ATOM 453 NE1 TRP A 30 21.389 -2.058 -10.475 1.00 61.20 N ATOM 454 CE2 TRP A 30 20.345 -2.752 -11.075 1.00 61.10 C ATOM 455 CE3 TRP A 30 18.071 -2.274 -11.788 1.00 21.33 C ATOM 456 CZ2 TRP A 30 20.289 -4.087 -11.492 1.00 32.30 C ATOM 457 CZ3 TRP A 30 18.032 -3.611 -12.201 1.00 23.05 C ATOM 458 CH2 TRP A 30 19.086 -4.509 -12.071 1.00 23.30 C ATOM 0 H TRP A 30 17.512 2.748 -10.924 1.00 51.44 H new ATOM 0 HA TRP A 30 20.003 1.845 -11.932 1.00 41.25 H new ATOM 0 HB2 TRP A 30 19.146 1.262 -9.749 1.00 22.43 H new ATOM 0 HB3 TRP A 30 17.802 0.401 -10.471 1.00 22.43 H new ATOM 0 HD1 TRP A 30 21.553 0.007 -9.799 1.00 41.02 H new ATOM 0 HE1 TRP A 30 22.308 -2.434 -10.240 1.00 61.20 H new ATOM 0 HE3 TRP A 30 17.232 -1.604 -11.904 1.00 21.33 H new ATOM 0 HZ2 TRP A 30 21.129 -4.756 -11.373 1.00 32.30 H new ATOM 0 HZ3 TRP A 30 17.119 -3.970 -12.652 1.00 23.05 H new ATOM 0 HH2 TRP A 30 18.977 -5.527 -12.415 1.00 23.30 H new ATOM 469 N ALA A 31 17.342 0.319 -13.166 1.00 33.33 N ATOM 470 CA ALA A 31 16.842 -0.407 -14.321 1.00 0.12 C ATOM 471 C ALA A 31 17.007 0.458 -15.572 1.00 42.10 C ATOM 472 O ALA A 31 17.152 -0.064 -16.677 1.00 62.24 O ATOM 473 CB ALA A 31 15.387 -0.813 -14.080 1.00 63.44 C ATOM 0 H ALA A 31 16.679 0.404 -12.396 1.00 33.33 H new ATOM 0 HA ALA A 31 17.413 -1.322 -14.475 1.00 0.12 H new ATOM 0 HB1 ALA A 31 15.013 -1.358 -14.947 1.00 63.44 H new ATOM 0 HB2 ALA A 31 15.329 -1.451 -13.198 1.00 63.44 H new ATOM 0 HB3 ALA A 31 14.781 0.080 -13.923 1.00 63.44 H new ATOM 479 N SER A 32 16.979 1.765 -15.357 1.00 73.21 N ATOM 480 CA SER A 32 17.122 2.707 -16.454 1.00 1.04 C ATOM 481 C SER A 32 18.376 2.376 -17.267 1.00 65.02 C ATOM 482 O SER A 32 18.410 2.592 -18.477 1.00 51.01 O ATOM 483 CB SER A 32 17.189 4.146 -15.939 1.00 64.21 C ATOM 484 OG SER A 32 16.726 5.082 -16.908 1.00 21.31 O ATOM 0 H SER A 32 16.859 2.194 -14.439 1.00 73.21 H new ATOM 0 HA SER A 32 16.246 2.620 -17.096 1.00 1.04 H new ATOM 0 HB2 SER A 32 16.589 4.235 -15.033 1.00 64.21 H new ATOM 0 HB3 SER A 32 18.217 4.386 -15.666 1.00 64.21 H new ATOM 0 HG SER A 32 16.783 5.989 -16.540 1.00 21.31 H new ATOM 490 N LEU A 33 19.376 1.858 -16.568 1.00 71.04 N ATOM 491 CA LEU A 33 20.627 1.495 -17.210 1.00 32.23 C ATOM 492 C LEU A 33 20.339 0.581 -18.403 1.00 72.32 C ATOM 493 O LEU A 33 20.943 0.731 -19.464 1.00 11.24 O ATOM 494 CB LEU A 33 21.596 0.889 -16.192 1.00 73.31 C ATOM 495 CG LEU A 33 21.210 -0.482 -15.634 1.00 24.41 C ATOM 496 CD1 LEU A 33 21.803 -1.606 -16.483 1.00 11.43 C ATOM 497 CD2 LEU A 33 21.608 -0.605 -14.161 1.00 54.11 C ATOM 0 H LEU A 33 19.345 1.681 -15.564 1.00 71.04 H new ATOM 0 HA LEU A 33 21.124 2.383 -17.601 1.00 32.23 H new ATOM 0 HB2 LEU A 33 22.578 0.806 -16.659 1.00 73.31 H new ATOM 0 HB3 LEU A 33 21.697 1.584 -15.358 1.00 73.31 H new ATOM 0 HG LEU A 33 20.125 -0.579 -15.685 1.00 24.41 H new ATOM 0 HD11 LEU A 33 21.513 -2.570 -16.064 1.00 11.43 H new ATOM 0 HD12 LEU A 33 21.429 -1.527 -17.504 1.00 11.43 H new ATOM 0 HD13 LEU A 33 22.890 -1.524 -16.487 1.00 11.43 H new ATOM 0 HD21 LEU A 33 21.323 -1.589 -13.788 1.00 54.11 H new ATOM 0 HD22 LEU A 33 22.686 -0.479 -14.064 1.00 54.11 H new ATOM 0 HD23 LEU A 33 21.099 0.165 -13.581 1.00 54.11 H new ATOM 509 N TRP A 34 19.414 -0.343 -18.189 1.00 21.51 N ATOM 510 CA TRP A 34 19.038 -1.280 -19.233 1.00 53.41 C ATOM 511 C TRP A 34 18.506 -0.476 -20.421 1.00 30.11 C ATOM 512 O TRP A 34 18.858 -0.750 -21.567 1.00 34.31 O ATOM 513 CB TRP A 34 18.033 -2.309 -18.711 1.00 44.20 C ATOM 514 CG TRP A 34 18.637 -3.338 -17.753 1.00 63.40 C ATOM 515 CD1 TRP A 34 18.990 -3.164 -16.472 1.00 4.12 C ATOM 516 CD2 TRP A 34 18.946 -4.715 -18.052 1.00 14.20 C ATOM 517 NE1 TRP A 34 19.502 -4.324 -15.927 1.00 24.34 N ATOM 518 CE2 TRP A 34 19.475 -5.297 -16.919 1.00 10.03 C ATOM 519 CE3 TRP A 34 18.784 -5.445 -19.243 1.00 34.12 C ATOM 520 CZ2 TRP A 34 19.885 -6.635 -16.864 1.00 60.54 C ATOM 521 CZ3 TRP A 34 19.199 -6.780 -19.172 1.00 64.11 C ATOM 522 CH2 TRP A 34 19.733 -7.381 -18.038 1.00 43.21 C ATOM 0 H TRP A 34 18.914 -0.463 -17.308 1.00 21.51 H new ATOM 0 HA TRP A 34 19.902 -1.857 -19.562 1.00 53.41 H new ATOM 0 HB2 TRP A 34 17.223 -1.785 -18.202 1.00 44.20 H new ATOM 0 HB3 TRP A 34 17.591 -2.833 -19.559 1.00 44.20 H new ATOM 0 HD1 TRP A 34 18.887 -2.233 -15.934 1.00 4.12 H new ATOM 0 HE1 TRP A 34 19.838 -4.445 -14.972 1.00 24.34 H new ATOM 0 HE3 TRP A 34 18.372 -5.010 -20.142 1.00 34.12 H new ATOM 0 HZ2 TRP A 34 20.296 -7.068 -15.964 1.00 60.54 H new ATOM 0 HZ3 TRP A 34 19.097 -7.385 -20.061 1.00 64.11 H new ATOM 0 HH2 TRP A 34 20.029 -8.419 -18.063 1.00 43.21 H new ATOM 533 N ASN A 35 17.667 0.499 -20.107 1.00 41.23 N ATOM 534 CA ASN A 35 17.083 1.345 -21.133 1.00 74.23 C ATOM 535 C ASN A 35 17.566 2.783 -20.939 1.00 75.15 C ATOM 536 O ASN A 35 17.490 3.597 -21.859 1.00 62.10 O ATOM 537 CB ASN A 35 15.555 1.343 -21.046 1.00 35.34 C ATOM 538 CG ASN A 35 15.086 0.884 -19.665 1.00 4.51 C ATOM 539 OD1 ASN A 35 14.567 1.650 -18.870 1.00 2.21 O ATOM 540 ND2 ASN A 35 15.296 -0.407 -19.424 1.00 1.20 N ATOM 0 H ASN A 35 17.377 0.722 -19.155 1.00 41.23 H new ATOM 0 HA ASN A 35 17.389 0.956 -22.104 1.00 74.23 H new ATOM 0 HB2 ASN A 35 15.174 2.344 -21.249 1.00 35.34 H new ATOM 0 HB3 ASN A 35 15.144 0.684 -21.811 1.00 35.34 H new ATOM 0 HD21 ASN A 35 15.017 -0.811 -18.530 1.00 1.20 H new ATOM 0 HD22 ASN A 35 15.736 -0.993 -20.133 1.00 1.20 H new