USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 3 THR OG1 : rot 29:sc= 0.0328 USER MOD Set 1.2: A 6 HIS : no HD1:sc= -2.31 X(o=-2.3,f=-2.7) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.448 X(o=0.45,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -6.009 -4.098 -2.923 1.00 0.00 N ATOM 29 CA THR A 3 -5.945 -2.673 -3.164 1.00 0.00 C ATOM 30 C THR A 3 -6.739 -1.889 -2.130 1.00 0.00 C ATOM 31 O THR A 3 -6.276 -0.835 -1.696 1.00 0.00 O ATOM 32 CB THR A 3 -6.452 -2.443 -4.597 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.494 -2.956 -5.499 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.661 -0.964 -4.903 1.00 0.00 C ATOM 0 HA THR A 3 -4.923 -2.308 -3.066 1.00 0.00 H new ATOM 0 HB THR A 3 -7.413 -2.947 -4.699 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.011 -3.697 -5.077 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.019 -0.851 -5.926 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.397 -0.550 -4.213 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.717 -0.432 -4.789 1.00 0.00 H new ATOM 42 N THR A 4 -7.899 -2.399 -1.706 1.00 0.00 N ATOM 43 CA THR A 4 -8.613 -1.835 -0.573 1.00 0.00 C ATOM 44 C THR A 4 -7.762 -2.004 0.689 1.00 0.00 C ATOM 45 O THR A 4 -7.826 -1.175 1.595 1.00 0.00 O ATOM 46 CB THR A 4 -9.973 -2.532 -0.438 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.624 -2.528 -1.694 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.859 -1.799 0.573 1.00 0.00 C ATOM 0 H THR A 4 -8.358 -3.202 -2.135 1.00 0.00 H new ATOM 0 HA THR A 4 -8.792 -0.770 -0.721 1.00 0.00 H new ATOM 0 HB THR A 4 -9.807 -3.553 -0.094 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.493 -2.974 -1.613 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.819 -2.310 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.370 -1.791 1.547 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.020 -0.774 0.239 1.00 0.00 H new ATOM 56 N PHE A 5 -6.937 -3.057 0.724 1.00 0.00 N ATOM 57 CA PHE A 5 -6.034 -3.312 1.827 1.00 0.00 C ATOM 58 C PHE A 5 -4.879 -2.320 1.861 1.00 0.00 C ATOM 59 O PHE A 5 -4.653 -1.700 2.900 1.00 0.00 O ATOM 60 CB PHE A 5 -5.563 -4.774 1.757 1.00 0.00 C ATOM 61 CG PHE A 5 -4.364 -4.997 2.652 1.00 0.00 C ATOM 62 CD1 PHE A 5 -4.522 -4.761 4.030 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.077 -4.939 2.082 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.426 -4.374 4.813 1.00 0.00 C ATOM 65 CE2 PHE A 5 -1.978 -4.565 2.867 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.149 -4.273 4.231 1.00 0.00 C ATOM 0 H PHE A 5 -6.885 -3.753 -0.020 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.563 -3.164 2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.375 -5.437 2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.307 -5.029 0.729 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.493 -4.879 4.487 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.937 -5.183 1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.561 -4.154 5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.996 -4.501 2.422 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.303 -3.972 4.831 1.00 0.00 H new ATOM 76 N HIS A 6 -4.137 -2.175 0.766 1.00 0.00 N ATOM 77 CA HIS A 6 -2.835 -1.513 0.907 1.00 0.00 C ATOM 78 C HIS A 6 -2.966 -0.001 1.104 1.00 0.00 C ATOM 79 O HIS A 6 -2.116 0.644 1.712 1.00 0.00 O ATOM 80 CB HIS A 6 -1.897 -1.852 -0.256 1.00 0.00 C ATOM 81 CG HIS A 6 -2.423 -1.553 -1.632 1.00 0.00 C ATOM 82 ND1 HIS A 6 -2.263 -2.442 -2.698 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.881 -0.367 -2.119 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.636 -1.752 -3.779 1.00 0.00 C ATOM 85 NE2 HIS A 6 -3.077 -0.520 -3.475 1.00 0.00 N ATOM 0 H HIS A 6 -4.388 -2.483 -0.173 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.383 -1.908 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.965 -1.304 -0.117 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.654 -2.913 -0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.059 0.531 -1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.588 -2.141 -4.785 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.476 0.164 -4.118 1.00 0.00 H new ATOM 94 N GLN A 7 -4.112 0.508 0.689 1.00 0.00 N ATOM 95 CA GLN A 7 -4.687 1.828 0.816 1.00 0.00 C ATOM 96 C GLN A 7 -4.618 2.325 2.286 1.00 0.00 C ATOM 97 O GLN A 7 -5.026 3.440 2.589 1.00 0.00 O ATOM 98 CB GLN A 7 -6.180 1.728 0.402 1.00 0.00 C ATOM 99 CG GLN A 7 -6.405 2.618 -0.793 1.00 0.00 C ATOM 100 CD GLN A 7 -7.826 2.546 -1.342 1.00 0.00 C ATOM 101 OE1 GLN A 7 -8.580 3.510 -1.241 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.190 1.415 -1.944 1.00 0.00 N ATOM 0 H GLN A 7 -4.756 -0.095 0.176 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.135 2.527 0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.438 0.697 0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.823 2.032 1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.182 3.648 -0.517 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.704 2.340 -1.581 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.534 0.637 -2.007 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.125 1.327 -2.342 1.00 0.00 H new ATOM 111 N ALA A 8 -4.335 1.437 3.240 1.00 0.00 N ATOM 112 CA ALA A 8 -4.334 1.689 4.666 1.00 0.00 C ATOM 113 C ALA A 8 -3.012 1.682 5.375 1.00 0.00 C ATOM 114 O ALA A 8 -3.036 1.560 6.602 1.00 0.00 O ATOM 115 CB ALA A 8 -5.205 0.593 5.272 1.00 0.00 C ATOM 0 H ALA A 8 -4.088 0.473 3.017 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.687 2.712 4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.250 0.721 6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.211 0.656 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.777 -0.382 5.039 1.00 0.00 H new ATOM 121 N LEU A 9 -1.879 1.736 4.685 1.00 0.00 N ATOM 122 CA LEU A 9 -0.674 1.340 5.377 1.00 0.00 C ATOM 123 C LEU A 9 -0.371 2.363 6.459 1.00 0.00 C ATOM 124 O LEU A 9 -0.215 2.046 7.635 1.00 0.00 O ATOM 125 CB LEU A 9 0.428 1.129 4.334 1.00 0.00 C ATOM 126 CG LEU A 9 0.728 -0.346 3.984 1.00 0.00 C ATOM 127 CD1 LEU A 9 -0.414 -1.339 4.128 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.066 -0.417 2.501 1.00 0.00 C ATOM 0 H LEU A 9 -1.775 2.030 3.714 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.773 0.390 5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.147 1.653 3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.345 1.593 4.698 1.00 0.00 H new ATOM 0 HG LEU A 9 1.511 -0.622 4.690 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.068 -2.335 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.759 -1.349 5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.236 -1.046 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.283 -1.449 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.219 -0.056 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.938 0.204 2.297 1.00 0.00 H new ATOM 140 N LEU A 10 -0.429 3.594 5.997 1.00 0.00 N ATOM 141 CA LEU A 10 -0.548 4.843 6.734 1.00 0.00 C ATOM 142 C LEU A 10 -1.461 5.835 6.004 1.00 0.00 C ATOM 143 O LEU A 10 -1.584 6.979 6.442 1.00 0.00 O ATOM 144 CB LEU A 10 0.841 5.480 6.887 1.00 0.00 C ATOM 145 CG LEU A 10 1.884 4.544 7.510 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.275 5.184 7.414 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.585 4.296 8.996 1.00 0.00 C ATOM 0 H LEU A 10 -0.390 3.767 4.992 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.980 4.618 7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.194 5.801 5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.755 6.375 7.503 1.00 0.00 H new ATOM 0 HG LEU A 10 1.849 3.600 6.966 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.014 4.517 7.857 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.524 5.357 6.367 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.276 6.134 7.949 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.340 3.629 9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.602 5.244 9.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.601 3.839 9.098 1.00 0.00 H new ATOM 159 N ASP A 11 -2.072 5.417 4.887 1.00 0.00 N ATOM 160 CA ASP A 11 -2.671 6.329 3.895 1.00 0.00 C ATOM 161 C ASP A 11 -3.076 5.572 2.609 1.00 0.00 C ATOM 162 O ASP A 11 -2.465 4.553 2.298 1.00 0.00 O ATOM 163 CB ASP A 11 -1.659 7.419 3.489 1.00 0.00 C ATOM 164 CG ASP A 11 -2.297 8.798 3.352 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.783 9.344 4.338 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.270 9.345 2.103 1.00 0.00 O ATOM 0 H ASP A 11 -2.167 4.431 4.642 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.552 6.771 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.863 7.464 4.233 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.195 7.143 2.542 1.00 0.00 H new ATOM 172 N PRO A 12 -4.048 6.078 1.822 1.00 0.00 N ATOM 173 CA PRO A 12 -4.466 5.518 0.531 1.00 0.00 C ATOM 174 C PRO A 12 -3.405 5.236 -0.489 1.00 0.00 C ATOM 175 O PRO A 12 -3.620 4.297 -1.260 1.00 0.00 O ATOM 176 CB PRO A 12 -5.506 6.503 -0.006 1.00 0.00 C ATOM 177 CG PRO A 12 -6.177 7.010 1.260 1.00 0.00 C ATOM 178 CD PRO A 12 -5.032 7.059 2.265 1.00 0.00 C ATOM 0 HA PRO A 12 -4.842 4.511 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.043 7.313 -0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.217 6.016 -0.673 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.626 7.992 1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.973 6.342 1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.594 8.056 2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.387 6.826 3.269 1.00 0.00 H new ATOM 186 N ARG A 13 -2.303 5.979 -0.583 1.00 0.00 N ATOM 187 CA ARG A 13 -1.280 5.355 -1.393 1.00 0.00 C ATOM 188 C ARG A 13 0.108 5.830 -0.994 1.00 0.00 C ATOM 189 O ARG A 13 0.969 6.173 -1.802 1.00 0.00 O ATOM 190 CB ARG A 13 -1.599 5.481 -2.887 1.00 0.00 C ATOM 191 CG ARG A 13 -2.701 6.461 -3.277 1.00 0.00 C ATOM 192 CD ARG A 13 -2.276 7.928 -3.121 1.00 0.00 C ATOM 193 NE ARG A 13 -1.017 8.209 -3.812 1.00 0.00 N ATOM 194 CZ ARG A 13 -0.922 8.606 -5.090 1.00 0.00 C ATOM 195 NH1 ARG A 13 -1.983 8.590 -5.910 1.00 0.00 N ATOM 196 NH2 ARG A 13 0.256 9.036 -5.545 1.00 0.00 N ATOM 0 H ARG A 13 -2.112 6.891 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.277 4.283 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.686 5.773 -3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.875 4.494 -3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.992 6.280 -4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.581 6.275 -2.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.059 8.576 -3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.169 8.164 -2.062 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.151 8.095 -3.285 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.889 8.271 -5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.884 8.897 -6.878 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.065 9.059 -4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.348 9.342 -6.514 1.00 0.00 H new ATOM 210 N VAL A 14 0.302 5.660 0.311 1.00 0.00 N ATOM 211 CA VAL A 14 1.586 5.396 0.930 1.00 0.00 C ATOM 212 C VAL A 14 2.101 4.036 0.427 1.00 0.00 C ATOM 213 O VAL A 14 3.298 3.775 0.405 1.00 0.00 O ATOM 214 CB VAL A 14 1.387 5.422 2.430 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.451 4.309 2.873 1.00 0.00 C ATOM 216 CG2 VAL A 14 2.741 5.267 3.128 1.00 0.00 C ATOM 0 H VAL A 14 -0.462 5.705 0.986 1.00 0.00 H new ATOM 0 HA VAL A 14 2.333 6.146 0.670 1.00 0.00 H new ATOM 0 HB VAL A 14 0.938 6.377 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.324 4.349 3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.518 4.434 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.874 3.344 2.593 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.598 5.286 4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.193 4.318 2.838 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.397 6.086 2.835 1.00 0.00 H new ATOM 226 N ARG A 15 1.151 3.187 0.021 1.00 0.00 N ATOM 227 CA ARG A 15 1.292 1.798 -0.378 1.00 0.00 C ATOM 228 C ARG A 15 2.453 1.602 -1.367 1.00 0.00 C ATOM 229 O ARG A 15 3.211 0.648 -1.212 1.00 0.00 O ATOM 230 CB ARG A 15 -0.045 1.299 -0.953 1.00 0.00 C ATOM 231 CG ARG A 15 -0.557 2.078 -2.160 1.00 0.00 C ATOM 232 CD ARG A 15 -0.321 1.337 -3.480 1.00 0.00 C ATOM 233 NE ARG A 15 -1.359 1.701 -4.450 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.377 1.315 -5.736 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.363 0.607 -6.254 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.428 1.628 -6.506 1.00 0.00 N ATOM 0 H ARG A 15 0.179 3.490 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 15 1.542 1.201 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.066 0.252 -1.235 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.799 1.339 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.623 2.268 -2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.062 3.049 -2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.663 1.587 -3.876 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.332 0.260 -3.310 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.124 2.291 -4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.434 0.355 -5.670 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.389 0.320 -7.232 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.208 2.156 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.448 1.338 -7.484 1.00 0.00 H new ATOM 250 N GLY A 16 2.638 2.501 -2.345 1.00 0.00 N ATOM 251 CA GLY A 16 3.731 2.451 -3.311 1.00 0.00 C ATOM 252 C GLY A 16 5.118 2.366 -2.651 1.00 0.00 C ATOM 253 O GLY A 16 6.017 1.718 -3.181 1.00 0.00 O ATOM 0 H GLY A 16 2.016 3.297 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.592 1.589 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.690 3.338 -3.943 1.00 0.00 H new ATOM 257 N LEU A 17 5.273 3.009 -1.489 1.00 0.00 N ATOM 258 CA LEU A 17 6.457 3.040 -0.642 1.00 0.00 C ATOM 259 C LEU A 17 6.531 1.850 0.297 1.00 0.00 C ATOM 260 O LEU A 17 7.228 1.956 1.309 1.00 0.00 O ATOM 261 CB LEU A 17 6.431 4.328 0.209 1.00 0.00 C ATOM 262 CG LEU A 17 7.542 5.329 -0.076 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.329 6.460 0.928 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.939 4.725 0.124 1.00 0.00 C ATOM 0 H LEU A 17 4.513 3.561 -1.091 1.00 0.00 H new ATOM 0 HA LEU A 17 7.327 3.008 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.472 4.824 0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.481 4.048 1.261 1.00 0.00 H new ATOM 0 HG LEU A 17 7.499 5.659 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.094 7.223 0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.344 6.901 0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.397 6.064 1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.696 5.479 -0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.046 4.389 1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.069 3.878 -0.549 1.00 0.00 H new ATOM 276 N TYR A 18 5.850 0.732 0.008 1.00 0.00 N ATOM 277 CA TYR A 18 5.611 -0.164 1.129 1.00 0.00 C ATOM 278 C TYR A 18 5.498 -1.625 0.760 1.00 0.00 C ATOM 279 O TYR A 18 4.983 -2.420 1.547 1.00 0.00 O ATOM 280 CB TYR A 18 4.316 0.333 1.782 1.00 0.00 C ATOM 281 CG TYR A 18 4.413 0.575 3.271 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.385 -0.081 4.045 1.00 0.00 C ATOM 283 CD2 TYR A 18 3.883 1.791 3.725 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.943 0.562 5.159 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.430 2.436 4.840 1.00 0.00 C ATOM 286 CZ TYR A 18 5.467 1.823 5.561 1.00 0.00 C ATOM 287 OH TYR A 18 6.021 2.459 6.634 1.00 0.00 O ATOM 0 H TYR A 18 5.488 0.450 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 18 6.470 -0.134 1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.012 1.260 1.296 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.528 -0.397 1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.702 -1.079 3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.044 2.234 3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.741 0.087 5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.056 3.402 5.145 1.00 0.00 H new ATOM 0 HH TYR A 18 5.573 3.320 6.771 1.00 0.00 H new ATOM 297 N PHE A 19 6.059 -1.990 -0.386 1.00 0.00 N ATOM 298 CA PHE A 19 6.251 -3.376 -0.716 1.00 0.00 C ATOM 299 C PHE A 19 7.677 -3.595 -1.235 1.00 0.00 C ATOM 300 O PHE A 19 7.872 -3.846 -2.424 1.00 0.00 O ATOM 301 CB PHE A 19 5.157 -3.782 -1.716 1.00 0.00 C ATOM 302 CG PHE A 19 3.822 -3.050 -1.599 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.855 -3.424 -0.639 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.490 -2.065 -2.549 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.526 -2.998 -0.788 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.156 -1.680 -2.729 1.00 0.00 C ATOM 307 CZ PHE A 19 1.170 -2.189 -1.878 1.00 0.00 C ATOM 0 H PHE A 19 6.386 -1.336 -1.097 1.00 0.00 H new ATOM 0 HA PHE A 19 6.153 -4.018 0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.543 -3.630 -2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.971 -4.850 -1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.137 -4.035 0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.267 -1.605 -3.141 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.779 -3.292 -0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.890 -0.994 -3.520 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.131 -1.959 -2.060 1.00 0.00 H new ATOM 317 N PRO A 20 8.683 -3.524 -0.339 1.00 0.00 N ATOM 318 CA PRO A 20 10.077 -3.813 -0.650 1.00 0.00 C ATOM 319 C PRO A 20 10.244 -5.151 -1.377 1.00 0.00 C ATOM 320 O PRO A 20 9.752 -6.177 -0.910 1.00 0.00 O ATOM 321 CB PRO A 20 10.807 -3.821 0.696 1.00 0.00 C ATOM 322 CG PRO A 20 9.996 -2.845 1.537 1.00 0.00 C ATOM 323 CD PRO A 20 8.566 -3.033 1.035 1.00 0.00 C ATOM 0 HA PRO A 20 10.485 -3.065 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.824 -4.817 1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.844 -3.500 0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.079 -3.068 2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.337 -1.819 1.399 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.024 -3.744 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.014 -2.094 1.068 1.00 0.00 H new ATOM 331 N ALA A 21 10.948 -5.138 -2.517 1.00 0.00 N ATOM 332 CA ALA A 21 11.195 -6.316 -3.337 1.00 0.00 C ATOM 333 C ALA A 21 12.416 -7.067 -2.802 1.00 0.00 C ATOM 334 O ALA A 21 13.426 -7.214 -3.488 1.00 0.00 O ATOM 335 CB ALA A 21 11.408 -5.872 -4.785 1.00 0.00 C ATOM 0 H ALA A 21 11.367 -4.289 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 21 10.341 -6.993 -3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.594 -6.746 -5.410 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.518 -5.354 -5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.264 -5.200 -4.837 1.00 0.00 H new