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 K(o=0,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 87:sc= 0.204 USER MOD Single : A 35 ASN : amide:sc= -1.92! K(o=-1.9!,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.414 1.594 -2.962 1.00 44.32 N ATOM 45 CA PHE A 5 -20.013 1.872 -1.593 1.00 15.41 C ATOM 46 C PHE A 5 -19.201 0.712 -1.013 1.00 0.23 C ATOM 47 O PHE A 5 -18.303 0.925 -0.199 1.00 72.11 O ATOM 48 CB PHE A 5 -21.296 2.040 -0.778 1.00 25.42 C ATOM 49 CG PHE A 5 -21.793 0.747 -0.128 1.00 71.15 C ATOM 50 CD1 PHE A 5 -21.348 0.390 1.106 1.00 3.43 C ATOM 51 CD2 PHE A 5 -22.682 -0.045 -0.786 1.00 74.45 C ATOM 52 CE1 PHE A 5 -21.810 -0.810 1.708 1.00 61.10 C ATOM 53 CE2 PHE A 5 -23.145 -1.245 -0.183 1.00 5.12 C ATOM 54 CZ PHE A 5 -22.698 -1.603 1.050 1.00 72.40 C ATOM 0 HA PHE A 5 -19.391 2.766 -1.561 1.00 15.41 H new ATOM 0 HB2 PHE A 5 -21.125 2.784 0.000 1.00 25.42 H new ATOM 0 HB3 PHE A 5 -22.078 2.432 -1.428 1.00 25.42 H new ATOM 0 HD1 PHE A 5 -20.643 1.019 1.629 1.00 3.43 H new ATOM 0 HD2 PHE A 5 -23.036 0.238 -1.766 1.00 74.45 H new ATOM 0 HE1 PHE A 5 -21.456 -1.093 2.688 1.00 61.10 H new ATOM 0 HE2 PHE A 5 -23.852 -1.873 -0.704 1.00 5.12 H new ATOM 0 HZ PHE A 5 -23.048 -2.517 1.507 1.00 72.40 H new ATOM 64 N GLY A 6 -19.544 -0.488 -1.456 1.00 60.41 N ATOM 65 CA GLY A 6 -18.858 -1.682 -0.990 1.00 74.32 C ATOM 66 C GLY A 6 -17.434 -1.746 -1.544 1.00 5.03 C ATOM 67 O GLY A 6 -16.543 -2.312 -0.911 1.00 34.10 O ATOM 0 H GLY A 6 -20.288 -0.660 -2.133 1.00 60.41 H new ATOM 0 HA2 GLY A 6 -18.829 -1.687 0.100 1.00 74.32 H new ATOM 0 HA3 GLY A 6 -19.412 -2.568 -1.298 1.00 74.32 H new ATOM 71 N LEU A 7 -17.262 -1.159 -2.719 1.00 35.10 N ATOM 72 CA LEU A 7 -15.961 -1.142 -3.364 1.00 5.50 C ATOM 73 C LEU A 7 -15.145 0.036 -2.828 1.00 51.30 C ATOM 74 O LEU A 7 -13.916 0.002 -2.842 1.00 41.40 O ATOM 75 CB LEU A 7 -16.118 -1.139 -4.887 1.00 65.43 C ATOM 76 CG LEU A 7 -15.416 -2.274 -5.635 1.00 22.22 C ATOM 77 CD1 LEU A 7 -13.903 -2.045 -5.684 1.00 54.33 C ATOM 78 CD2 LEU A 7 -15.770 -3.634 -5.029 1.00 31.35 C ATOM 0 H LEU A 7 -18.003 -0.691 -3.241 1.00 35.10 H new ATOM 0 HA LEU A 7 -15.406 -2.049 -3.125 1.00 5.50 H new ATOM 0 HB2 LEU A 7 -17.181 -1.178 -5.123 1.00 65.43 H new ATOM 0 HB3 LEU A 7 -15.741 -0.190 -5.270 1.00 65.43 H new ATOM 0 HG LEU A 7 -15.776 -2.277 -6.664 1.00 22.22 H new ATOM 0 HD11 LEU A 7 -13.428 -2.866 -6.221 1.00 54.33 H new ATOM 0 HD12 LEU A 7 -13.694 -1.106 -6.197 1.00 54.33 H new ATOM 0 HD13 LEU A 7 -13.509 -1.999 -4.669 1.00 54.33 H new ATOM 0 HD21 LEU A 7 -15.257 -4.422 -5.580 1.00 31.35 H new ATOM 0 HD22 LEU A 7 -15.458 -3.659 -3.985 1.00 31.35 H new ATOM 0 HD23 LEU A 7 -16.847 -3.790 -5.090 1.00 31.35 H new ATOM 90 N LEU A 8 -15.863 1.051 -2.368 1.00 4.42 N ATOM 91 CA LEU A 8 -15.221 2.237 -1.828 1.00 3.50 C ATOM 92 C LEU A 8 -14.380 1.848 -0.610 1.00 73.53 C ATOM 93 O LEU A 8 -13.204 2.195 -0.527 1.00 25.31 O ATOM 94 CB LEU A 8 -16.259 3.323 -1.538 1.00 41.11 C ATOM 95 CG LEU A 8 -15.730 4.595 -0.873 1.00 13.13 C ATOM 96 CD1 LEU A 8 -14.896 5.421 -1.856 1.00 31.52 C ATOM 97 CD2 LEU A 8 -16.873 5.411 -0.265 1.00 52.10 C ATOM 0 H LEU A 8 -16.883 1.076 -2.358 1.00 4.42 H new ATOM 0 HA LEU A 8 -14.539 2.668 -2.561 1.00 3.50 H new ATOM 0 HB2 LEU A 8 -16.738 3.600 -2.477 1.00 41.11 H new ATOM 0 HB3 LEU A 8 -17.032 2.897 -0.899 1.00 41.11 H new ATOM 0 HG LEU A 8 -15.070 4.305 -0.055 1.00 13.13 H new ATOM 0 HD11 LEU A 8 -14.532 6.320 -1.358 1.00 31.52 H new ATOM 0 HD12 LEU A 8 -14.049 4.829 -2.201 1.00 31.52 H new ATOM 0 HD13 LEU A 8 -15.513 5.703 -2.709 1.00 31.52 H new ATOM 0 HD21 LEU A 8 -16.470 6.310 0.201 1.00 52.10 H new ATOM 0 HD22 LEU A 8 -17.576 5.693 -1.049 1.00 52.10 H new ATOM 0 HD23 LEU A 8 -17.388 4.812 0.486 1.00 52.10 H new ATOM 109 N GLY A 9 -15.019 1.132 0.304 1.00 72.30 N ATOM 110 CA GLY A 9 -14.346 0.693 1.514 1.00 24.53 C ATOM 111 C GLY A 9 -13.137 -0.184 1.181 1.00 34.43 C ATOM 112 O GLY A 9 -12.147 -0.185 1.911 1.00 23.21 O ATOM 0 H GLY A 9 -15.995 0.845 0.231 1.00 72.30 H new ATOM 0 HA2 GLY A 9 -14.023 1.560 2.090 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -15.043 0.136 2.140 1.00 24.53 H new ATOM 116 N PHE A 10 -13.257 -0.907 0.079 1.00 45.52 N ATOM 117 CA PHE A 10 -12.186 -1.787 -0.360 1.00 31.13 C ATOM 118 C PHE A 10 -11.082 -0.996 -1.064 1.00 2.15 C ATOM 119 O PHE A 10 -9.910 -1.363 -0.995 1.00 1.32 O ATOM 120 CB PHE A 10 -12.799 -2.778 -1.352 1.00 13.01 C ATOM 121 CG PHE A 10 -11.767 -3.553 -2.174 1.00 54.32 C ATOM 122 CD1 PHE A 10 -12.067 -3.951 -3.440 1.00 31.33 C ATOM 123 CD2 PHE A 10 -10.552 -3.846 -1.639 1.00 33.44 C ATOM 124 CE1 PHE A 10 -11.109 -4.670 -4.202 1.00 52.43 C ATOM 125 CE2 PHE A 10 -9.595 -4.566 -2.401 1.00 54.42 C ATOM 126 CZ PHE A 10 -9.894 -4.964 -3.668 1.00 31.33 C ATOM 0 H PHE A 10 -14.079 -0.902 -0.524 1.00 45.52 H new ATOM 0 HA PHE A 10 -11.744 -2.292 0.499 1.00 31.13 H new ATOM 0 HB2 PHE A 10 -13.420 -3.487 -0.805 1.00 13.01 H new ATOM 0 HB3 PHE A 10 -13.457 -2.236 -2.031 1.00 13.01 H new ATOM 0 HD1 PHE A 10 -13.033 -3.720 -3.865 1.00 31.33 H new ATOM 0 HD2 PHE A 10 -10.315 -3.531 -0.634 1.00 33.44 H new ATOM 0 HE1 PHE A 10 -11.346 -4.984 -5.208 1.00 52.43 H new ATOM 0 HE2 PHE A 10 -8.630 -4.798 -1.976 1.00 54.42 H new ATOM 0 HZ PHE A 10 -9.167 -5.513 -4.248 1.00 31.33 H new ATOM 136 N LEU A 11 -11.495 0.076 -1.726 1.00 44.43 N ATOM 137 CA LEU A 11 -10.555 0.921 -2.441 1.00 12.22 C ATOM 138 C LEU A 11 -9.553 1.515 -1.450 1.00 33.55 C ATOM 139 O LEU A 11 -8.350 1.524 -1.708 1.00 64.30 O ATOM 140 CB LEU A 11 -11.301 1.972 -3.267 1.00 24.45 C ATOM 141 CG LEU A 11 -10.498 2.640 -4.385 1.00 51.01 C ATOM 142 CD1 LEU A 11 -11.197 3.908 -4.880 1.00 62.41 C ATOM 143 CD2 LEU A 11 -9.060 2.915 -3.939 1.00 60.22 C ATOM 0 H LEU A 11 -12.468 0.378 -1.782 1.00 44.43 H new ATOM 0 HA LEU A 11 -9.983 0.332 -3.158 1.00 12.22 H new ATOM 0 HB2 LEU A 11 -12.179 1.502 -3.709 1.00 24.45 H new ATOM 0 HB3 LEU A 11 -11.661 2.748 -2.591 1.00 24.45 H new ATOM 0 HG LEU A 11 -10.447 1.950 -5.228 1.00 51.01 H new ATOM 0 HD11 LEU A 11 -10.605 4.363 -5.674 1.00 62.41 H new ATOM 0 HD12 LEU A 11 -12.185 3.653 -5.264 1.00 62.41 H new ATOM 0 HD13 LEU A 11 -11.300 4.613 -4.055 1.00 62.41 H new ATOM 0 HD21 LEU A 11 -8.511 3.390 -4.752 1.00 60.22 H new ATOM 0 HD22 LEU A 11 -9.068 3.576 -3.072 1.00 60.22 H new ATOM 0 HD23 LEU A 11 -8.575 1.975 -3.674 1.00 60.22 H new ATOM 155 N ALA A 12 -10.086 1.999 -0.338 1.00 64.20 N ATOM 156 CA ALA A 12 -9.253 2.594 0.695 1.00 1.53 C ATOM 157 C ALA A 12 -8.161 1.601 1.098 1.00 12.35 C ATOM 158 O ALA A 12 -6.985 1.958 1.160 1.00 12.55 O ATOM 159 CB ALA A 12 -10.127 3.011 1.879 1.00 13.13 C ATOM 0 H ALA A 12 -11.084 1.992 -0.129 1.00 64.20 H new ATOM 0 HA ALA A 12 -8.761 3.492 0.321 1.00 1.53 H new ATOM 0 HB1 ALA A 12 -9.502 3.457 2.653 1.00 13.13 H new ATOM 0 HB2 ALA A 12 -10.867 3.739 1.546 1.00 13.13 H new ATOM 0 HB3 ALA A 12 -10.635 2.135 2.283 1.00 13.13 H new ATOM 165 N ALA A 13 -8.587 0.375 1.360 1.00 30.52 N ATOM 166 CA ALA A 13 -7.660 -0.672 1.756 1.00 31.43 C ATOM 167 C ALA A 13 -6.720 -0.981 0.589 1.00 72.44 C ATOM 168 O ALA A 13 -5.607 -1.463 0.795 1.00 54.13 O ATOM 169 CB ALA A 13 -8.444 -1.901 2.216 1.00 42.04 C ATOM 0 H ALA A 13 -9.563 0.082 1.306 1.00 30.52 H new ATOM 0 HA ALA A 13 -7.047 -0.345 2.596 1.00 31.43 H new ATOM 0 HB1 ALA A 13 -7.749 -2.686 2.513 1.00 42.04 H new ATOM 0 HB2 ALA A 13 -9.074 -1.634 3.065 1.00 42.04 H new ATOM 0 HB3 ALA A 13 -9.069 -2.260 1.399 1.00 42.04 H new ATOM 289 N GLU A 21 4.779 8.949 -2.890 1.00 2.14 N ATOM 290 CA GLU A 21 3.983 9.573 -1.847 1.00 55.21 C ATOM 291 C GLU A 21 3.209 10.765 -2.413 1.00 13.04 C ATOM 292 O GLU A 21 2.052 10.985 -2.055 1.00 12.14 O ATOM 293 CB GLU A 21 4.859 9.999 -0.668 1.00 45.24 C ATOM 294 CG GLU A 21 5.652 8.811 -0.118 1.00 21.10 C ATOM 295 CD GLU A 21 7.147 9.133 -0.052 1.00 73.21 C ATOM 296 OE1 GLU A 21 7.532 10.309 -0.135 1.00 3.22 O ATOM 297 OE2 GLU A 21 7.919 8.110 0.092 1.00 73.31 O ATOM 0 HA GLU A 21 3.266 8.840 -1.477 1.00 55.21 H new ATOM 0 HB2 GLU A 21 5.546 10.784 -0.985 1.00 45.24 H new ATOM 0 HB3 GLU A 21 4.235 10.421 0.120 1.00 45.24 H new ATOM 0 HG2 GLU A 21 5.287 8.555 0.877 1.00 21.10 H new ATOM 0 HG3 GLU A 21 5.492 7.938 -0.751 1.00 21.10 H new ATOM 305 N GLN A 22 3.877 11.503 -3.287 1.00 13.02 N ATOM 306 CA GLN A 22 3.266 12.668 -3.905 1.00 64.21 C ATOM 307 C GLN A 22 1.906 12.301 -4.501 1.00 45.54 C ATOM 308 O GLN A 22 0.930 13.028 -4.326 1.00 10.04 O ATOM 309 CB GLN A 22 4.187 13.270 -4.969 1.00 73.43 C ATOM 310 CG GLN A 22 3.974 14.780 -5.086 1.00 11.55 C ATOM 311 CD GLN A 22 4.972 15.400 -6.066 1.00 42.51 C ATOM 312 OE1 GLN A 22 5.957 14.794 -6.457 1.00 52.22 O ATOM 313 NE2 GLN A 22 4.666 16.639 -6.441 1.00 53.45 N ATOM 0 H GLN A 22 4.836 11.317 -3.582 1.00 13.02 H new ATOM 0 HA GLN A 22 3.111 13.424 -3.135 1.00 64.21 H new ATOM 0 HB2 GLN A 22 5.227 13.064 -4.714 1.00 73.43 H new ATOM 0 HB3 GLN A 22 3.995 12.796 -5.932 1.00 73.43 H new ATOM 0 HG2 GLN A 22 2.957 14.983 -5.421 1.00 11.55 H new ATOM 0 HG3 GLN A 22 4.085 15.244 -4.106 1.00 11.55 H new ATOM 0 HE21 GLN A 22 3.827 17.089 -6.077 1.00 53.45 H new ATOM 0 HE22 GLN A 22 5.271 17.139 -7.093 1.00 53.45 H new ATOM 322 N GLU A 23 1.885 11.171 -5.194 1.00 31.01 N ATOM 323 CA GLU A 23 0.661 10.698 -5.817 1.00 63.52 C ATOM 324 C GLU A 23 -0.397 10.401 -4.751 1.00 13.41 C ATOM 325 O GLU A 23 -1.593 10.526 -5.007 1.00 11.50 O ATOM 326 CB GLU A 23 0.927 9.465 -6.682 1.00 40.24 C ATOM 327 CG GLU A 23 1.394 9.868 -8.083 1.00 23.44 C ATOM 328 CD GLU A 23 1.059 8.782 -9.107 1.00 41.23 C ATOM 329 OE1 GLU A 23 0.270 7.873 -8.810 1.00 41.32 O ATOM 330 OE2 GLU A 23 1.650 8.906 -10.246 1.00 4.44 O ATOM 0 H GLU A 23 2.696 10.570 -5.337 1.00 31.01 H new ATOM 0 HA GLU A 23 0.282 11.484 -6.469 1.00 63.52 H new ATOM 0 HB2 GLU A 23 1.684 8.840 -6.208 1.00 40.24 H new ATOM 0 HB3 GLU A 23 0.020 8.865 -6.756 1.00 40.24 H new ATOM 0 HG2 GLU A 23 0.919 10.805 -8.373 1.00 23.44 H new ATOM 0 HG3 GLU A 23 2.469 10.045 -8.075 1.00 23.44 H new ATOM 338 N LEU A 24 0.083 10.014 -3.579 1.00 24.32 N ATOM 339 CA LEU A 24 -0.806 9.699 -2.473 1.00 54.11 C ATOM 340 C LEU A 24 -1.392 10.996 -1.910 1.00 53.14 C ATOM 341 O LEU A 24 -2.580 11.058 -1.595 1.00 34.05 O ATOM 342 CB LEU A 24 -0.081 8.847 -1.429 1.00 73.55 C ATOM 343 CG LEU A 24 0.065 7.360 -1.760 1.00 33.43 C ATOM 344 CD1 LEU A 24 -1.054 6.542 -1.113 1.00 21.52 C ATOM 345 CD2 LEU A 24 0.134 7.140 -3.273 1.00 32.43 C ATOM 0 H LEU A 24 1.076 9.911 -3.371 1.00 24.32 H new ATOM 0 HA LEU A 24 -1.644 9.094 -2.818 1.00 54.11 H new ATOM 0 HB2 LEU A 24 0.914 9.264 -1.276 1.00 73.55 H new ATOM 0 HB3 LEU A 24 -0.613 8.937 -0.482 1.00 73.55 H new ATOM 0 HG LEU A 24 1.007 7.007 -1.339 1.00 33.43 H new ATOM 0 HD11 LEU A 24 -0.927 5.489 -1.364 1.00 21.52 H new ATOM 0 HD12 LEU A 24 -1.015 6.664 -0.031 1.00 21.52 H new ATOM 0 HD13 LEU A 24 -2.019 6.889 -1.483 1.00 21.52 H new ATOM 0 HD21 LEU A 24 0.238 6.075 -3.481 1.00 32.43 H new ATOM 0 HD22 LEU A 24 -0.779 7.513 -3.737 1.00 32.43 H new ATOM 0 HD23 LEU A 24 0.993 7.675 -3.680 1.00 32.43 H new ATOM 357 N LEU A 25 -0.532 11.998 -1.801 1.00 12.00 N ATOM 358 CA LEU A 25 -0.950 13.289 -1.282 1.00 41.14 C ATOM 359 C LEU A 25 -2.086 13.839 -2.148 1.00 23.42 C ATOM 360 O LEU A 25 -3.123 14.249 -1.630 1.00 12.03 O ATOM 361 CB LEU A 25 0.248 14.233 -1.167 1.00 73.11 C ATOM 362 CG LEU A 25 0.855 14.379 0.230 1.00 65.52 C ATOM 363 CD1 LEU A 25 2.376 14.526 0.155 1.00 12.30 C ATOM 364 CD2 LEU A 25 0.204 15.535 0.993 1.00 12.31 C ATOM 0 H LEU A 25 0.452 11.942 -2.063 1.00 12.00 H new ATOM 0 HA LEU A 25 -1.342 13.184 -0.270 1.00 41.14 H new ATOM 0 HB2 LEU A 25 1.027 13.884 -1.845 1.00 73.11 H new ATOM 0 HB3 LEU A 25 -0.058 15.220 -1.514 1.00 73.11 H new ATOM 0 HG LEU A 25 0.647 13.467 0.789 1.00 65.52 H new ATOM 0 HD11 LEU A 25 2.782 14.628 1.162 1.00 12.30 H new ATOM 0 HD12 LEU A 25 2.804 13.644 -0.321 1.00 12.30 H new ATOM 0 HD13 LEU A 25 2.628 15.411 -0.429 1.00 12.30 H new ATOM 0 HD21 LEU A 25 0.654 15.617 1.983 1.00 12.31 H new ATOM 0 HD22 LEU A 25 0.359 16.465 0.446 1.00 12.31 H new ATOM 0 HD23 LEU A 25 -0.865 15.348 1.095 1.00 12.31 H new ATOM 376 N GLU A 26 -1.850 13.829 -3.451 1.00 15.23 N ATOM 377 CA GLU A 26 -2.840 14.322 -4.394 1.00 62.34 C ATOM 378 C GLU A 26 -4.121 13.491 -4.302 1.00 51.13 C ATOM 379 O GLU A 26 -5.217 14.005 -4.520 1.00 30.33 O ATOM 380 CB GLU A 26 -2.287 14.321 -5.821 1.00 75.02 C ATOM 381 CG GLU A 26 -2.816 13.124 -6.613 1.00 73.43 C ATOM 382 CD GLU A 26 -4.243 13.379 -7.104 1.00 51.45 C ATOM 383 OE1 GLU A 26 -4.676 14.538 -7.178 1.00 22.31 O ATOM 384 OE2 GLU A 26 -4.909 12.320 -7.417 1.00 45.13 O ATOM 0 H GLU A 26 -0.988 13.488 -3.876 1.00 15.23 H new ATOM 0 HA GLU A 26 -3.079 15.353 -4.133 1.00 62.34 H new ATOM 0 HB2 GLU A 26 -2.567 15.247 -6.324 1.00 75.02 H new ATOM 0 HB3 GLU A 26 -1.198 14.290 -5.793 1.00 75.02 H new ATOM 0 HG2 GLU A 26 -2.164 12.930 -7.465 1.00 73.43 H new ATOM 0 HG3 GLU A 26 -2.797 12.232 -5.987 1.00 73.43 H new ATOM 392 N LEU A 27 -3.941 12.218 -3.979 1.00 43.11 N ATOM 393 CA LEU A 27 -5.068 11.310 -3.856 1.00 33.21 C ATOM 394 C LEU A 27 -5.961 11.767 -2.700 1.00 60.15 C ATOM 395 O LEU A 27 -7.178 11.862 -2.851 1.00 60.33 O ATOM 396 CB LEU A 27 -4.581 9.866 -3.723 1.00 75.35 C ATOM 397 CG LEU A 27 -5.363 8.818 -4.519 1.00 34.32 C ATOM 398 CD1 LEU A 27 -6.846 8.838 -4.142 1.00 30.02 C ATOM 399 CD2 LEU A 27 -5.150 9.002 -6.022 1.00 50.21 C ATOM 0 H LEU A 27 -3.031 11.794 -3.799 1.00 43.11 H new ATOM 0 HA LEU A 27 -5.677 11.334 -4.760 1.00 33.21 H new ATOM 0 HB2 LEU A 27 -3.537 9.825 -4.034 1.00 75.35 H new ATOM 0 HB3 LEU A 27 -4.610 9.589 -2.669 1.00 75.35 H new ATOM 0 HG LEU A 27 -4.979 7.832 -4.258 1.00 34.32 H new ATOM 0 HD11 LEU A 27 -7.379 8.084 -4.722 1.00 30.02 H new ATOM 0 HD12 LEU A 27 -6.954 8.622 -3.079 1.00 30.02 H new ATOM 0 HD13 LEU A 27 -7.263 9.822 -4.356 1.00 30.02 H new ATOM 0 HD21 LEU A 27 -5.716 8.245 -6.565 1.00 50.21 H new ATOM 0 HD22 LEU A 27 -5.492 9.993 -6.319 1.00 50.21 H new ATOM 0 HD23 LEU A 27 -4.090 8.899 -6.255 1.00 50.21 H new ATOM 411 N ASP A 28 -5.322 12.038 -1.572 1.00 31.11 N ATOM 412 CA ASP A 28 -6.043 12.483 -0.391 1.00 44.51 C ATOM 413 C ASP A 28 -6.886 13.709 -0.746 1.00 23.14 C ATOM 414 O ASP A 28 -7.980 13.889 -0.213 1.00 2.12 O ATOM 415 CB ASP A 28 -5.077 12.880 0.727 1.00 50.30 C ATOM 416 CG ASP A 28 -5.648 13.853 1.759 1.00 35.13 C ATOM 417 OD1 ASP A 28 -5.872 15.037 1.465 1.00 72.40 O ATOM 418 OD2 ASP A 28 -5.868 13.346 2.924 1.00 74.44 O ATOM 0 H ASP A 28 -4.312 11.958 -1.450 1.00 31.11 H new ATOM 0 HA ASP A 28 -6.671 11.660 -0.049 1.00 44.51 H new ATOM 0 HB2 ASP A 28 -4.751 11.977 1.243 1.00 50.30 H new ATOM 0 HB3 ASP A 28 -4.191 13.328 0.279 1.00 50.30 H new ATOM 424 N LYS A 29 -6.344 14.521 -1.642 1.00 53.24 N ATOM 425 CA LYS A 29 -7.034 15.725 -2.074 1.00 53.02 C ATOM 426 C LYS A 29 -8.177 15.343 -3.017 1.00 3.52 C ATOM 427 O LYS A 29 -9.202 16.020 -3.062 1.00 14.33 O ATOM 428 CB LYS A 29 -6.043 16.721 -2.679 1.00 10.43 C ATOM 429 CG LYS A 29 -5.014 17.171 -1.640 1.00 52.11 C ATOM 430 CD LYS A 29 -4.722 18.667 -1.771 1.00 33.14 C ATOM 431 CE LYS A 29 -4.912 19.382 -0.431 1.00 5.43 C ATOM 432 NZ LYS A 29 -5.602 20.676 -0.627 1.00 50.22 N ATOM 0 H LYS A 29 -5.436 14.369 -2.080 1.00 53.24 H new ATOM 0 HA LYS A 29 -7.482 16.235 -1.221 1.00 53.02 H new ATOM 0 HB2 LYS A 29 -5.533 16.263 -3.526 1.00 10.43 H new ATOM 0 HB3 LYS A 29 -6.581 17.588 -3.062 1.00 10.43 H new ATOM 0 HG2 LYS A 29 -5.385 16.956 -0.638 1.00 52.11 H new ATOM 0 HG3 LYS A 29 -4.092 16.604 -1.767 1.00 52.11 H new ATOM 0 HD2 LYS A 29 -3.701 18.812 -2.123 1.00 33.14 H new ATOM 0 HD3 LYS A 29 -5.383 19.106 -2.519 1.00 33.14 H new ATOM 0 HE2 LYS A 29 -5.492 18.753 0.245 1.00 5.43 H new ATOM 0 HE3 LYS A 29 -3.943 19.548 0.040 1.00 5.43 H new ATOM 0 HZ1 LYS A 29 -5.723 21.148 0.292 1.00 50.22 H new ATOM 0 HZ2 LYS A 29 -5.034 21.281 -1.255 1.00 50.22 H new ATOM 0 HZ3 LYS A 29 -6.535 20.511 -1.056 1.00 50.22 H new ATOM 445 N TRP A 30 -7.960 14.259 -3.749 1.00 61.23 N ATOM 446 CA TRP A 30 -8.959 13.779 -4.688 1.00 45.30 C ATOM 447 C TRP A 30 -10.137 13.226 -3.885 1.00 51.13 C ATOM 448 O TRP A 30 -11.243 13.763 -3.948 1.00 44.33 O ATOM 449 CB TRP A 30 -8.358 12.753 -5.650 1.00 42.31 C ATOM 450 CG TRP A 30 -9.360 12.179 -6.655 1.00 13.23 C ATOM 451 CD1 TRP A 30 -9.647 12.632 -7.883 1.00 2.31 C ATOM 452 CD2 TRP A 30 -10.201 11.022 -6.466 1.00 20.14 C ATOM 453 NE1 TRP A 30 -10.608 11.853 -8.497 1.00 21.43 N ATOM 454 CE2 TRP A 30 -10.955 10.844 -7.607 1.00 61.04 C ATOM 455 CE3 TRP A 30 -10.320 10.155 -5.365 1.00 52.25 C ATOM 456 CZ2 TRP A 30 -11.881 9.805 -7.759 1.00 43.51 C ATOM 457 CZ3 TRP A 30 -11.251 9.122 -5.534 1.00 4.05 C ATOM 458 CH2 TRP A 30 -12.017 8.928 -6.676 1.00 2.41 C ATOM 0 H TRP A 30 -7.107 13.700 -3.710 1.00 61.23 H new ATOM 0 HA TRP A 30 -9.319 14.593 -5.317 1.00 45.30 H new ATOM 0 HB2 TRP A 30 -7.538 13.219 -6.196 1.00 42.31 H new ATOM 0 HB3 TRP A 30 -7.931 11.934 -5.071 1.00 42.31 H new ATOM 0 HD1 TRP A 30 -9.185 13.497 -8.335 1.00 2.31 H new ATOM 0 HE1 TRP A 30 -10.992 11.993 -9.432 1.00 21.43 H new ATOM 0 HE3 TRP A 30 -9.740 10.276 -4.462 1.00 52.25 H new ATOM 0 HZ2 TRP A 30 -12.459 9.686 -8.663 1.00 43.51 H new ATOM 0 HZ3 TRP A 30 -11.382 8.427 -4.718 1.00 4.05 H new ATOM 0 HH2 TRP A 30 -12.714 8.105 -6.729 1.00 2.41 H new ATOM 469 N ALA A 31 -9.862 12.160 -3.147 1.00 33.11 N ATOM 470 CA ALA A 31 -10.886 11.529 -2.332 1.00 24.34 C ATOM 471 C ALA A 31 -11.519 12.577 -1.415 1.00 3.03 C ATOM 472 O ALA A 31 -12.681 12.451 -1.031 1.00 44.42 O ATOM 473 CB ALA A 31 -10.271 10.366 -1.551 1.00 12.00 C ATOM 0 H ALA A 31 -8.944 11.717 -3.097 1.00 33.11 H new ATOM 0 HA ALA A 31 -11.677 11.119 -2.959 1.00 24.34 H new ATOM 0 HB1 ALA A 31 -11.039 9.892 -0.939 1.00 12.00 H new ATOM 0 HB2 ALA A 31 -9.861 9.636 -2.249 1.00 12.00 H new ATOM 0 HB3 ALA A 31 -9.475 10.740 -0.908 1.00 12.00 H new ATOM 479 N SER A 32 -10.727 13.588 -1.089 1.00 72.23 N ATOM 480 CA SER A 32 -11.196 14.657 -0.224 1.00 31.31 C ATOM 481 C SER A 32 -12.512 15.225 -0.759 1.00 41.51 C ATOM 482 O SER A 32 -13.363 15.662 0.014 1.00 13.32 O ATOM 483 CB SER A 32 -10.150 15.767 -0.104 1.00 21.44 C ATOM 484 OG SER A 32 -9.585 15.830 1.203 1.00 61.15 O ATOM 0 H SER A 32 -9.764 13.689 -1.408 1.00 72.23 H new ATOM 0 HA SER A 32 -11.364 14.243 0.770 1.00 31.31 H new ATOM 0 HB2 SER A 32 -9.358 15.599 -0.834 1.00 21.44 H new ATOM 0 HB3 SER A 32 -10.609 16.725 -0.347 1.00 21.44 H new ATOM 0 HG SER A 32 -8.827 15.212 1.262 1.00 61.15 H new ATOM 490 N LEU A 33 -12.638 15.198 -2.078 1.00 51.10 N ATOM 491 CA LEU A 33 -13.837 15.705 -2.725 1.00 4.42 C ATOM 492 C LEU A 33 -15.067 15.041 -2.103 1.00 62.51 C ATOM 493 O LEU A 33 -16.102 15.682 -1.930 1.00 21.23 O ATOM 494 CB LEU A 33 -13.743 15.525 -4.242 1.00 33.44 C ATOM 495 CG LEU A 33 -13.789 14.083 -4.751 1.00 12.01 C ATOM 496 CD1 LEU A 33 -15.227 13.652 -5.046 1.00 15.12 C ATOM 497 CD2 LEU A 33 -12.875 13.900 -5.964 1.00 2.33 C ATOM 0 H LEU A 33 -11.930 14.833 -2.716 1.00 51.10 H new ATOM 0 HA LEU A 33 -13.935 16.778 -2.559 1.00 4.42 H new ATOM 0 HB2 LEU A 33 -14.560 16.079 -4.705 1.00 33.44 H new ATOM 0 HB3 LEU A 33 -12.814 15.981 -4.585 1.00 33.44 H new ATOM 0 HG LEU A 33 -13.412 13.430 -3.963 1.00 12.01 H new ATOM 0 HD11 LEU A 33 -15.232 12.623 -5.406 1.00 15.12 H new ATOM 0 HD12 LEU A 33 -15.821 13.720 -4.135 1.00 15.12 H new ATOM 0 HD13 LEU A 33 -15.654 14.305 -5.807 1.00 15.12 H new ATOM 0 HD21 LEU A 33 -12.927 12.866 -6.306 1.00 2.33 H new ATOM 0 HD22 LEU A 33 -13.198 14.564 -6.766 1.00 2.33 H new ATOM 0 HD23 LEU A 33 -11.849 14.139 -5.686 1.00 2.33 H new ATOM 509 N TRP A 34 -14.913 13.764 -1.784 1.00 2.44 N ATOM 510 CA TRP A 34 -15.998 13.006 -1.185 1.00 32.32 C ATOM 511 C TRP A 34 -16.210 13.529 0.238 1.00 42.31 C ATOM 512 O TRP A 34 -17.312 13.944 0.592 1.00 64.43 O ATOM 513 CB TRP A 34 -15.710 11.504 -1.233 1.00 31.54 C ATOM 514 CG TRP A 34 -15.715 10.915 -2.644 1.00 0.34 C ATOM 515 CD1 TRP A 34 -14.733 10.947 -3.556 1.00 32.31 C ATOM 516 CD2 TRP A 34 -16.799 10.198 -3.274 1.00 30.42 C ATOM 517 NE1 TRP A 34 -15.103 10.308 -4.721 1.00 43.32 N ATOM 518 CE2 TRP A 34 -16.399 9.838 -4.544 1.00 62.13 C ATOM 519 CE3 TRP A 34 -18.074 9.867 -2.785 1.00 70.34 C ATOM 520 CZ2 TRP A 34 -17.215 9.126 -5.431 1.00 13.43 C ATOM 521 CZ3 TRP A 34 -18.879 9.155 -3.684 1.00 21.25 C ATOM 522 CH2 TRP A 34 -18.490 8.785 -4.966 1.00 12.11 C ATOM 0 H TRP A 34 -14.053 13.235 -1.929 1.00 2.44 H new ATOM 0 HA TRP A 34 -16.921 13.143 -1.748 1.00 32.32 H new ATOM 0 HB2 TRP A 34 -14.739 11.316 -0.775 1.00 31.54 H new ATOM 0 HB3 TRP A 34 -16.453 10.982 -0.630 1.00 31.54 H new ATOM 0 HD1 TRP A 34 -13.772 11.415 -3.398 1.00 32.31 H new ATOM 0 HE1 TRP A 34 -14.531 10.200 -5.558 1.00 43.32 H new ATOM 0 HE3 TRP A 34 -18.407 10.140 -1.795 1.00 70.34 H new ATOM 0 HZ2 TRP A 34 -16.879 8.855 -6.421 1.00 13.43 H new ATOM 0 HZ3 TRP A 34 -19.870 8.874 -3.358 1.00 21.25 H new ATOM 0 HH2 TRP A 34 -19.169 8.236 -5.601 1.00 12.11 H new ATOM 533 N ASN A 35 -15.137 13.491 1.014 1.00 33.31 N ATOM 534 CA ASN A 35 -15.192 13.955 2.390 1.00 33.14 C ATOM 535 C ASN A 35 -14.290 15.183 2.545 1.00 62.15 C ATOM 536 O ASN A 35 -14.597 16.088 3.320 1.00 44.41 O ATOM 537 CB ASN A 35 -14.695 12.878 3.356 1.00 14.34 C ATOM 538 CG ASN A 35 -13.884 11.812 2.617 1.00 1.12 C ATOM 539 OD1 ASN A 35 -12.683 11.677 2.789 1.00 33.34 O ATOM 540 ND2 ASN A 35 -14.603 11.064 1.786 1.00 40.14 N ATOM 0 H ASN A 35 -14.224 13.146 0.716 1.00 33.31 H new ATOM 0 HA ASN A 35 -16.229 14.196 2.623 1.00 33.14 H new ATOM 0 HB2 ASN A 35 -14.080 13.335 4.131 1.00 14.34 H new ATOM 0 HB3 ASN A 35 -15.544 12.412 3.856 1.00 14.34 H new ATOM 0 HD21 ASN A 35 -14.153 10.325 1.246 1.00 40.14 H new ATOM 0 HD22 ASN A 35 -15.605 11.229 1.689 1.00 40.14 H new