USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 10 GLN : amide:sc=-0.00272 X(o=-0.0027,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= 0.0275 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.0151 K(o=-0.015,f=-1.3!) USER MOD Single : A 14 MET CE :methyl 162:sc= 0 (180deg=-0.0549) USER MOD Single : A 42 SER OG : rot 68:sc= 0.727 USER MOD Single : A 50 ASN : amide:sc= -0.336 X(o=-0.34,f=-0.026) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 10.793 4.724 2.164 1.00 53.23 N ATOM 92 CA GLU A 6 10.958 4.007 3.422 1.00 24.04 C ATOM 93 C GLU A 6 10.284 2.639 3.362 1.00 10.42 C ATOM 94 O GLU A 6 10.449 1.813 4.260 1.00 50.21 O ATOM 95 CB GLU A 6 10.379 4.823 4.580 1.00 22.10 C ATOM 96 CG GLU A 6 8.861 4.802 4.640 1.00 61.12 C ATOM 97 CD GLU A 6 8.294 5.935 5.473 1.00 24.35 C ATOM 98 OE1 GLU A 6 9.045 6.890 5.763 1.00 11.04 O ATOM 99 OE2 GLU A 6 7.102 5.866 5.836 1.00 14.11 O ATOM 0 HA GLU A 6 12.025 3.860 3.589 1.00 24.04 H new ATOM 0 HB2 GLU A 6 10.777 4.438 5.519 1.00 22.10 H new ATOM 0 HB3 GLU A 6 10.716 5.856 4.490 1.00 22.10 H new ATOM 0 HG2 GLU A 6 8.460 4.864 3.628 1.00 61.12 H new ATOM 0 HG3 GLU A 6 8.531 3.850 5.056 1.00 61.12 H new ATOM 106 N VAL A 7 9.523 2.408 2.297 1.00 33.13 N ATOM 107 CA VAL A 7 8.823 1.141 2.118 1.00 1.25 C ATOM 108 C VAL A 7 9.770 -0.040 2.300 1.00 12.24 C ATOM 109 O VAL A 7 9.360 -1.116 2.735 1.00 22.42 O ATOM 110 CB VAL A 7 8.170 1.052 0.726 1.00 5.22 C ATOM 111 CG1 VAL A 7 7.028 2.050 0.607 1.00 63.41 C ATOM 112 CG2 VAL A 7 9.207 1.283 -0.363 1.00 52.13 C ATOM 0 H VAL A 7 9.375 3.081 1.545 1.00 33.13 H new ATOM 0 HA VAL A 7 8.044 1.099 2.879 1.00 1.25 H new ATOM 0 HB VAL A 7 7.759 0.050 0.599 1.00 5.22 H new ATOM 0 HG11 VAL A 7 6.579 1.973 -0.383 1.00 63.41 H new ATOM 0 HG12 VAL A 7 6.275 1.834 1.365 1.00 63.41 H new ATOM 0 HG13 VAL A 7 7.411 3.060 0.754 1.00 63.41 H new ATOM 0 HG21 VAL A 7 8.729 1.217 -1.340 1.00 52.13 H new ATOM 0 HG22 VAL A 7 9.648 2.272 -0.241 1.00 52.13 H new ATOM 0 HG23 VAL A 7 9.988 0.526 -0.289 1.00 52.13 H new ATOM 122 N PHE A 8 11.039 0.169 1.965 1.00 34.12 N ATOM 123 CA PHE A 8 12.045 -0.879 2.091 1.00 50.00 C ATOM 124 C PHE A 8 12.024 -1.488 3.490 1.00 72.22 C ATOM 125 O PHE A 8 12.333 -2.666 3.670 1.00 14.32 O ATOM 126 CB PHE A 8 13.436 -0.319 1.787 1.00 0.45 C ATOM 127 CG PHE A 8 14.041 0.438 2.935 1.00 0.12 C ATOM 128 CD1 PHE A 8 13.507 1.650 3.342 1.00 53.03 C ATOM 129 CD2 PHE A 8 15.144 -0.062 3.607 1.00 25.53 C ATOM 130 CE1 PHE A 8 14.061 2.349 4.398 1.00 73.22 C ATOM 131 CE2 PHE A 8 15.702 0.631 4.664 1.00 5.53 C ATOM 132 CZ PHE A 8 15.161 1.839 5.059 1.00 12.13 C ATOM 0 H PHE A 8 11.395 1.054 1.604 1.00 34.12 H new ATOM 0 HA PHE A 8 11.810 -1.662 1.370 1.00 50.00 H new ATOM 0 HB2 PHE A 8 14.098 -1.141 1.515 1.00 0.45 H new ATOM 0 HB3 PHE A 8 13.373 0.340 0.921 1.00 0.45 H new ATOM 0 HD1 PHE A 8 12.647 2.054 2.828 1.00 53.03 H new ATOM 0 HD2 PHE A 8 15.573 -1.005 3.301 1.00 25.53 H new ATOM 0 HE1 PHE A 8 13.634 3.292 4.706 1.00 73.22 H new ATOM 0 HE2 PHE A 8 16.561 0.229 5.181 1.00 5.53 H new ATOM 0 HZ PHE A 8 15.597 2.384 5.883 1.00 12.13 H new ATOM 142 N ALA A 9 11.658 -0.677 4.477 1.00 53.24 N ATOM 143 CA ALA A 9 11.595 -1.135 5.859 1.00 74.12 C ATOM 144 C ALA A 9 10.730 -2.385 5.984 1.00 62.12 C ATOM 145 O ALA A 9 10.940 -3.208 6.874 1.00 33.32 O ATOM 146 CB ALA A 9 11.060 -0.030 6.757 1.00 4.45 C ATOM 0 H ALA A 9 11.401 0.301 4.345 1.00 53.24 H new ATOM 0 HA ALA A 9 12.606 -1.390 6.178 1.00 74.12 H new ATOM 0 HB1 ALA A 9 11.018 -0.386 7.786 1.00 4.45 H new ATOM 0 HB2 ALA A 9 11.718 0.837 6.699 1.00 4.45 H new ATOM 0 HB3 ALA A 9 10.059 0.252 6.430 1.00 4.45 H new ATOM 152 N GLN A 10 9.759 -2.519 5.087 1.00 72.43 N ATOM 153 CA GLN A 10 8.862 -3.669 5.099 1.00 61.13 C ATOM 154 C GLN A 10 9.526 -4.884 4.458 1.00 12.25 C ATOM 155 O GLN A 10 9.264 -6.023 4.845 1.00 40.01 O ATOM 156 CB GLN A 10 7.562 -3.337 4.364 1.00 45.44 C ATOM 157 CG GLN A 10 6.531 -2.639 5.236 1.00 4.00 C ATOM 158 CD GLN A 10 5.204 -2.446 4.530 1.00 41.33 C ATOM 159 OE1 GLN A 10 4.786 -1.318 4.267 1.00 41.41 O ATOM 160 NE2 GLN A 10 4.533 -3.548 4.218 1.00 61.33 N ATOM 0 H GLN A 10 9.573 -1.846 4.343 1.00 72.43 H new ATOM 0 HA GLN A 10 8.633 -3.908 6.138 1.00 61.13 H new ATOM 0 HB2 GLN A 10 7.790 -2.703 3.508 1.00 45.44 H new ATOM 0 HB3 GLN A 10 7.130 -4.258 3.972 1.00 45.44 H new ATOM 0 HG2 GLN A 10 6.374 -3.222 6.144 1.00 4.00 H new ATOM 0 HG3 GLN A 10 6.919 -1.668 5.544 1.00 4.00 H new ATOM 0 HE21 GLN A 10 4.917 -4.463 4.455 1.00 61.33 H new ATOM 0 HE22 GLN A 10 3.634 -3.480 3.741 1.00 61.33 H new ATOM 169 N VAL A 11 10.386 -4.633 3.477 1.00 63.12 N ATOM 170 CA VAL A 11 11.088 -5.706 2.783 1.00 25.20 C ATOM 171 C VAL A 11 11.933 -6.527 3.752 1.00 54.23 C ATOM 172 O VAL A 11 12.185 -7.710 3.524 1.00 34.34 O ATOM 173 CB VAL A 11 11.997 -5.154 1.669 1.00 51.14 C ATOM 174 CG1 VAL A 11 12.742 -6.285 0.977 1.00 21.30 C ATOM 175 CG2 VAL A 11 11.182 -4.350 0.667 1.00 73.45 C ATOM 0 H VAL A 11 10.614 -3.696 3.145 1.00 63.12 H new ATOM 0 HA VAL A 11 10.326 -6.345 2.337 1.00 25.20 H new ATOM 0 HB VAL A 11 12.734 -4.490 2.121 1.00 51.14 H new ATOM 0 HG11 VAL A 11 13.379 -5.875 0.193 1.00 21.30 H new ATOM 0 HG12 VAL A 11 13.357 -6.814 1.705 1.00 21.30 H new ATOM 0 HG13 VAL A 11 12.025 -6.977 0.536 1.00 21.30 H new ATOM 0 HG21 VAL A 11 11.840 -3.967 -0.113 1.00 73.45 H new ATOM 0 HG22 VAL A 11 10.422 -4.990 0.219 1.00 73.45 H new ATOM 0 HG23 VAL A 11 10.700 -3.516 1.176 1.00 73.45 H new ATOM 185 N LYS A 12 12.367 -5.891 4.834 1.00 2.23 N ATOM 186 CA LYS A 12 13.182 -6.561 5.841 1.00 61.05 C ATOM 187 C LYS A 12 12.370 -7.617 6.583 1.00 12.14 C ATOM 188 O LYS A 12 12.922 -8.591 7.093 1.00 31.43 O ATOM 189 CB LYS A 12 13.743 -5.541 6.834 1.00 31.23 C ATOM 190 CG LYS A 12 14.831 -4.657 6.250 1.00 53.12 C ATOM 191 CD LYS A 12 15.062 -3.420 7.102 1.00 74.04 C ATOM 192 CE LYS A 12 16.484 -2.902 6.958 1.00 44.11 C ATOM 193 NZ LYS A 12 16.628 -1.520 7.494 1.00 23.23 N ATOM 0 H LYS A 12 12.168 -4.911 5.037 1.00 2.23 H new ATOM 0 HA LYS A 12 14.009 -7.056 5.333 1.00 61.05 H new ATOM 0 HB2 LYS A 12 12.929 -4.911 7.194 1.00 31.23 H new ATOM 0 HB3 LYS A 12 14.142 -6.071 7.699 1.00 31.23 H new ATOM 0 HG2 LYS A 12 15.759 -5.224 6.171 1.00 53.12 H new ATOM 0 HG3 LYS A 12 14.554 -4.357 5.239 1.00 53.12 H new ATOM 0 HD2 LYS A 12 14.358 -2.640 6.811 1.00 74.04 H new ATOM 0 HD3 LYS A 12 14.863 -3.655 8.148 1.00 74.04 H new ATOM 0 HE2 LYS A 12 17.168 -3.568 7.483 1.00 44.11 H new ATOM 0 HE3 LYS A 12 16.771 -2.915 5.906 1.00 44.11 H new ATOM 0 HZ1 LYS A 12 17.636 -1.304 7.630 1.00 23.23 H new ATOM 0 HZ2 LYS A 12 16.216 -0.842 6.822 1.00 23.23 H new ATOM 0 HZ3 LYS A 12 16.133 -1.448 8.406 1.00 23.23 H new ATOM 207 N GLN A 13 11.057 -7.417 6.639 1.00 41.53 N ATOM 208 CA GLN A 13 10.170 -8.353 7.319 1.00 51.32 C ATOM 209 C GLN A 13 10.348 -9.766 6.773 1.00 52.31 C ATOM 210 O GLN A 13 10.162 -10.747 7.492 1.00 41.01 O ATOM 211 CB GLN A 13 8.713 -7.913 7.163 1.00 42.32 C ATOM 212 CG GLN A 13 8.416 -6.559 7.788 1.00 22.32 C ATOM 213 CD GLN A 13 7.056 -6.019 7.393 1.00 60.54 C ATOM 214 OE1 GLN A 13 6.497 -6.404 6.365 1.00 64.40 O ATOM 215 NE2 GLN A 13 6.515 -5.122 8.208 1.00 33.44 N ATOM 0 H GLN A 13 10.584 -6.615 6.222 1.00 41.53 H new ATOM 0 HA GLN A 13 10.430 -8.357 8.378 1.00 51.32 H new ATOM 0 HB2 GLN A 13 8.465 -7.877 6.102 1.00 42.32 H new ATOM 0 HB3 GLN A 13 8.065 -8.663 7.616 1.00 42.32 H new ATOM 0 HG2 GLN A 13 8.467 -6.645 8.873 1.00 22.32 H new ATOM 0 HG3 GLN A 13 9.186 -5.848 7.488 1.00 22.32 H new ATOM 0 HE21 GLN A 13 7.013 -4.831 9.049 1.00 33.44 H new ATOM 0 HE22 GLN A 13 5.601 -4.723 7.993 1.00 33.44 H new ATOM 224 N MET A 14 10.708 -9.861 5.497 1.00 4.23 N ATOM 225 CA MET A 14 10.912 -11.154 4.856 1.00 61.54 C ATOM 226 C MET A 14 12.351 -11.300 4.369 1.00 15.52 C ATOM 227 O MET A 14 12.816 -10.520 3.538 1.00 62.15 O ATOM 228 CB MET A 14 9.945 -11.324 3.682 1.00 1.33 C ATOM 229 CG MET A 14 9.857 -10.099 2.786 1.00 70.20 C ATOM 230 SD MET A 14 9.404 -10.511 1.090 1.00 14.11 S ATOM 231 CE MET A 14 10.920 -10.108 0.227 1.00 65.21 C ATOM 0 H MET A 14 10.864 -9.058 4.887 1.00 4.23 H new ATOM 0 HA MET A 14 10.717 -11.931 5.595 1.00 61.54 H new ATOM 0 HB2 MET A 14 10.259 -12.180 3.084 1.00 1.33 H new ATOM 0 HB3 MET A 14 8.952 -11.553 4.070 1.00 1.33 H new ATOM 0 HG2 MET A 14 9.123 -9.406 3.196 1.00 70.20 H new ATOM 0 HG3 MET A 14 10.817 -9.583 2.787 1.00 70.20 H new ATOM 0 HE1 MET A 14 10.923 -10.593 -0.749 1.00 65.21 H new ATOM 0 HE2 MET A 14 10.988 -9.028 0.096 1.00 65.21 H new ATOM 0 HE3 MET A 14 11.773 -10.458 0.808 1.00 65.21 H new ATOM 696 N SER A 42 25.095 -70.754 -17.109 1.00 51.42 N ATOM 697 CA SER A 42 25.341 -72.190 -17.046 1.00 51.41 C ATOM 698 C SER A 42 26.416 -72.601 -18.048 1.00 33.24 C ATOM 699 O SER A 42 26.328 -73.660 -18.670 1.00 54.44 O ATOM 700 CB SER A 42 24.049 -72.962 -17.320 1.00 63.24 C ATOM 701 OG SER A 42 23.799 -73.059 -18.712 1.00 13.02 O ATOM 0 HA SER A 42 25.693 -72.431 -16.043 1.00 51.41 H new ATOM 0 HB2 SER A 42 24.120 -73.961 -16.889 1.00 63.24 H new ATOM 0 HB3 SER A 42 23.213 -72.463 -16.831 1.00 63.24 H new ATOM 0 HG SER A 42 24.472 -73.639 -19.126 1.00 13.02 H new ATOM 707 N PHE A 43 27.431 -71.756 -18.197 1.00 75.44 N ATOM 708 CA PHE A 43 28.523 -72.030 -19.124 1.00 30.42 C ATOM 709 C PHE A 43 29.147 -73.393 -18.840 1.00 65.43 C ATOM 710 O PHE A 43 29.690 -74.038 -19.738 1.00 71.23 O ATOM 711 CB PHE A 43 29.590 -70.938 -19.025 1.00 55.33 C ATOM 712 CG PHE A 43 30.597 -70.981 -20.138 1.00 71.35 C ATOM 713 CD1 PHE A 43 31.920 -71.301 -19.881 1.00 22.00 C ATOM 714 CD2 PHE A 43 30.221 -70.702 -21.442 1.00 54.14 C ATOM 715 CE1 PHE A 43 32.850 -71.342 -20.903 1.00 72.41 C ATOM 716 CE2 PHE A 43 31.146 -70.742 -22.469 1.00 35.24 C ATOM 717 CZ PHE A 43 32.462 -71.062 -22.198 1.00 51.55 C ATOM 0 H PHE A 43 27.520 -70.876 -17.688 1.00 75.44 H new ATOM 0 HA PHE A 43 28.115 -72.039 -20.135 1.00 30.42 H new ATOM 0 HB2 PHE A 43 29.102 -69.963 -19.025 1.00 55.33 H new ATOM 0 HB3 PHE A 43 30.110 -71.034 -18.072 1.00 55.33 H new ATOM 0 HD1 PHE A 43 32.229 -71.521 -18.870 1.00 22.00 H new ATOM 0 HD2 PHE A 43 29.193 -70.450 -21.659 1.00 54.14 H new ATOM 0 HE1 PHE A 43 33.878 -71.593 -20.689 1.00 72.41 H new ATOM 0 HE2 PHE A 43 30.840 -70.523 -23.481 1.00 35.24 H new ATOM 0 HZ PHE A 43 33.187 -71.093 -22.998 1.00 51.55 H new ATOM 727 N ILE A 44 29.067 -73.825 -17.586 1.00 42.11 N ATOM 728 CA ILE A 44 29.624 -75.111 -17.184 1.00 54.31 C ATOM 729 C ILE A 44 28.848 -76.265 -17.810 1.00 24.10 C ATOM 730 O ILE A 44 29.404 -77.333 -18.063 1.00 20.43 O ATOM 731 CB ILE A 44 29.617 -75.273 -15.653 1.00 34.14 C ATOM 732 CG1 ILE A 44 30.404 -74.138 -14.994 1.00 32.30 C ATOM 733 CG2 ILE A 44 30.196 -76.624 -15.261 1.00 21.15 C ATOM 734 CD1 ILE A 44 30.262 -74.099 -13.488 1.00 65.35 C ATOM 0 H ILE A 44 28.622 -73.303 -16.831 1.00 42.11 H new ATOM 0 HA ILE A 44 30.654 -75.134 -17.539 1.00 54.31 H new ATOM 0 HB ILE A 44 28.586 -75.226 -15.302 1.00 34.14 H new ATOM 0 HG12 ILE A 44 31.459 -74.242 -15.249 1.00 32.30 H new ATOM 0 HG13 ILE A 44 30.069 -73.187 -15.407 1.00 32.30 H new ATOM 0 HG21 ILE A 44 30.184 -76.724 -14.176 1.00 21.15 H new ATOM 0 HG22 ILE A 44 29.597 -77.419 -15.705 1.00 21.15 H new ATOM 0 HG23 ILE A 44 31.222 -76.698 -15.621 1.00 21.15 H new ATOM 0 HD11 ILE A 44 30.846 -73.270 -13.089 1.00 65.35 H new ATOM 0 HD12 ILE A 44 29.213 -73.964 -13.225 1.00 65.35 H new ATOM 0 HD13 ILE A 44 30.624 -75.035 -13.064 1.00 65.35 H new ATOM 746 N GLU A 45 27.562 -76.041 -18.059 1.00 11.22 N ATOM 747 CA GLU A 45 26.711 -77.063 -18.657 1.00 14.24 C ATOM 748 C GLU A 45 26.812 -77.033 -20.179 1.00 21.11 C ATOM 749 O GLU A 45 26.441 -77.993 -20.855 1.00 51.42 O ATOM 750 CB GLU A 45 25.256 -76.861 -18.227 1.00 72.34 C ATOM 751 CG GLU A 45 25.036 -77.009 -16.731 1.00 65.52 C ATOM 752 CD GLU A 45 25.694 -78.253 -16.166 1.00 23.15 C ATOM 753 OE1 GLU A 45 26.640 -78.110 -15.362 1.00 60.14 O ATOM 754 OE2 GLU A 45 25.264 -79.369 -16.526 1.00 1.43 O ATOM 0 H GLU A 45 27.087 -75.162 -17.856 1.00 11.22 H new ATOM 0 HA GLU A 45 27.054 -78.036 -18.307 1.00 14.24 H new ATOM 0 HB2 GLU A 45 24.929 -75.869 -18.537 1.00 72.34 H new ATOM 0 HB3 GLU A 45 24.628 -77.582 -18.751 1.00 72.34 H new ATOM 0 HG2 GLU A 45 25.430 -76.130 -16.221 1.00 65.52 H new ATOM 0 HG3 GLU A 45 23.966 -77.043 -16.526 1.00 65.52 H new ATOM 761 N ASP A 46 27.317 -75.925 -20.711 1.00 34.33 N ATOM 762 CA ASP A 46 27.468 -75.770 -22.153 1.00 11.42 C ATOM 763 C ASP A 46 28.337 -76.882 -22.731 1.00 43.42 C ATOM 764 O ASP A 46 28.253 -77.195 -23.919 1.00 64.54 O ATOM 765 CB ASP A 46 28.079 -74.406 -22.479 1.00 12.23 C ATOM 766 CG ASP A 46 27.157 -73.257 -22.119 1.00 73.51 C ATOM 767 OD1 ASP A 46 27.477 -72.104 -22.476 1.00 63.33 O ATOM 768 OD2 ASP A 46 26.114 -73.512 -21.481 1.00 51.12 O ATOM 0 H ASP A 46 27.629 -75.121 -20.165 1.00 34.33 H new ATOM 0 HA ASP A 46 26.479 -75.834 -22.606 1.00 11.42 H new ATOM 0 HB2 ASP A 46 29.020 -74.295 -21.941 1.00 12.23 H new ATOM 0 HB3 ASP A 46 28.313 -74.361 -23.543 1.00 12.23 H new ATOM 773 N LEU A 47 29.172 -77.474 -21.885 1.00 4.54 N ATOM 774 CA LEU A 47 30.059 -78.551 -22.311 1.00 52.45 C ATOM 775 C LEU A 47 29.259 -79.740 -22.834 1.00 12.42 C ATOM 776 O LEU A 47 29.787 -80.590 -23.551 1.00 61.21 O ATOM 777 CB LEU A 47 30.952 -78.993 -21.151 1.00 42.31 C ATOM 778 CG LEU A 47 30.328 -79.976 -20.160 1.00 40.13 C ATOM 779 CD1 LEU A 47 30.590 -81.410 -20.594 1.00 51.34 C ATOM 780 CD2 LEU A 47 30.867 -79.734 -18.758 1.00 21.41 C ATOM 0 H LEU A 47 29.254 -77.226 -20.899 1.00 4.54 H new ATOM 0 HA LEU A 47 30.685 -78.174 -23.119 1.00 52.45 H new ATOM 0 HB2 LEU A 47 31.852 -79.447 -21.565 1.00 42.31 H new ATOM 0 HB3 LEU A 47 31.266 -78.105 -20.602 1.00 42.31 H new ATOM 0 HG LEU A 47 29.250 -79.814 -20.146 1.00 40.13 H new ATOM 0 HD11 LEU A 47 30.139 -82.095 -19.877 1.00 51.34 H new ATOM 0 HD12 LEU A 47 30.155 -81.577 -21.579 1.00 51.34 H new ATOM 0 HD13 LEU A 47 31.665 -81.586 -20.637 1.00 51.34 H new ATOM 0 HD21 LEU A 47 30.412 -80.443 -18.066 1.00 21.41 H new ATOM 0 HD22 LEU A 47 31.949 -79.868 -18.756 1.00 21.41 H new ATOM 0 HD23 LEU A 47 30.627 -78.717 -18.446 1.00 21.41 H new ATOM 792 N LEU A 48 27.982 -79.792 -22.472 1.00 12.45 N ATOM 793 CA LEU A 48 27.107 -80.875 -22.905 1.00 71.44 C ATOM 794 C LEU A 48 26.938 -80.865 -24.421 1.00 53.23 C ATOM 795 O LEU A 48 26.495 -81.849 -25.014 1.00 14.11 O ATOM 796 CB LEU A 48 25.741 -80.757 -22.227 1.00 52.04 C ATOM 797 CG LEU A 48 25.602 -81.450 -20.871 1.00 43.23 C ATOM 798 CD1 LEU A 48 26.380 -80.695 -19.804 1.00 52.14 C ATOM 799 CD2 LEU A 48 24.136 -81.570 -20.481 1.00 43.30 C ATOM 0 H LEU A 48 27.529 -79.096 -21.879 1.00 12.45 H new ATOM 0 HA LEU A 48 27.568 -81.819 -22.615 1.00 71.44 H new ATOM 0 HB2 LEU A 48 25.513 -79.699 -22.097 1.00 52.04 H new ATOM 0 HB3 LEU A 48 24.987 -81.165 -22.900 1.00 52.04 H new ATOM 0 HG LEU A 48 26.018 -82.454 -20.953 1.00 43.23 H new ATOM 0 HD11 LEU A 48 26.270 -81.203 -18.846 1.00 52.14 H new ATOM 0 HD12 LEU A 48 27.435 -80.662 -20.078 1.00 52.14 H new ATOM 0 HD13 LEU A 48 25.994 -79.679 -19.723 1.00 52.14 H new ATOM 0 HD21 LEU A 48 24.056 -82.066 -19.513 1.00 43.30 H new ATOM 0 HD22 LEU A 48 23.694 -80.576 -20.417 1.00 43.30 H new ATOM 0 HD23 LEU A 48 23.606 -82.155 -21.233 1.00 43.30 H new ATOM 811 N PHE A 49 27.295 -79.746 -25.044 1.00 23.54 N ATOM 812 CA PHE A 49 27.184 -79.608 -26.491 1.00 42.00 C ATOM 813 C PHE A 49 28.003 -80.680 -27.204 1.00 41.14 C ATOM 814 O PHE A 49 27.746 -81.004 -28.363 1.00 12.11 O ATOM 815 CB PHE A 49 27.651 -78.218 -26.929 1.00 31.20 C ATOM 816 CG PHE A 49 29.141 -78.105 -27.077 1.00 23.21 C ATOM 817 CD1 PHE A 49 29.704 -77.716 -28.282 1.00 13.43 C ATOM 818 CD2 PHE A 49 29.980 -78.389 -26.011 1.00 71.21 C ATOM 819 CE1 PHE A 49 31.075 -77.610 -28.421 1.00 72.31 C ATOM 820 CE2 PHE A 49 31.352 -78.285 -26.144 1.00 74.34 C ATOM 821 CZ PHE A 49 31.900 -77.897 -27.351 1.00 52.42 C ATOM 0 H PHE A 49 27.664 -78.922 -24.569 1.00 23.54 H new ATOM 0 HA PHE A 49 26.136 -79.735 -26.764 1.00 42.00 H new ATOM 0 HB2 PHE A 49 27.180 -77.968 -27.879 1.00 31.20 H new ATOM 0 HB3 PHE A 49 27.310 -77.483 -26.201 1.00 31.20 H new ATOM 0 HD1 PHE A 49 29.064 -77.493 -29.123 1.00 13.43 H new ATOM 0 HD2 PHE A 49 29.557 -78.695 -25.066 1.00 71.21 H new ATOM 0 HE1 PHE A 49 31.501 -77.303 -29.365 1.00 72.31 H new ATOM 0 HE2 PHE A 49 31.995 -78.507 -25.305 1.00 74.34 H new ATOM 0 HZ PHE A 49 32.972 -77.818 -27.458 1.00 52.42 H new ATOM 831 N ASN A 50 28.991 -81.226 -26.503 1.00 1.12 N ATOM 832 CA ASN A 50 29.849 -82.261 -27.068 1.00 42.45 C ATOM 833 C ASN A 50 29.139 -83.611 -27.079 1.00 12.21 C ATOM 834 O ASN A 50 29.594 -84.560 -27.718 1.00 51.40 O ATOM 835 CB ASN A 50 31.152 -82.363 -26.273 1.00 30.32 C ATOM 836 CG ASN A 50 32.196 -83.205 -26.980 1.00 24.32 C ATOM 837 OD1 ASN A 50 32.771 -84.122 -26.393 1.00 65.44 O ATOM 838 ND2 ASN A 50 32.447 -82.896 -28.247 1.00 33.22 N ATOM 0 H ASN A 50 29.217 -80.969 -25.542 1.00 1.12 H new ATOM 0 HA ASN A 50 30.080 -81.984 -28.097 1.00 42.45 H new ATOM 0 HB2 ASN A 50 31.550 -81.363 -26.103 1.00 30.32 H new ATOM 0 HB3 ASN A 50 30.944 -82.794 -25.294 1.00 30.32 H new ATOM 0 HD21 ASN A 50 33.140 -83.427 -28.774 1.00 33.22 H new ATOM 0 HD22 ASN A 50 31.946 -82.128 -28.693 1.00 33.22 H new ATOM 845 N LYS A 51 28.020 -83.690 -26.367 1.00 12.21 N ATOM 846 CA LYS A 51 27.244 -84.922 -26.295 1.00 32.24 C ATOM 847 C LYS A 51 26.130 -84.926 -27.336 1.00 53.44 C ATOM 848 O LYS A 51 25.026 -85.406 -27.078 1.00 11.40 O ATOM 849 CB LYS A 51 26.648 -85.093 -24.895 1.00 45.21 C ATOM 850 CG LYS A 51 27.681 -85.030 -23.783 1.00 61.01 C ATOM 851 CD LYS A 51 28.442 -86.339 -23.654 1.00 43.24 C ATOM 852 CE LYS A 51 29.659 -86.190 -22.754 1.00 43.43 C ATOM 853 NZ LYS A 51 30.232 -87.510 -22.372 1.00 72.12 N ATOM 0 H LYS A 51 27.630 -82.915 -25.831 1.00 12.21 H new ATOM 0 HA LYS A 51 27.914 -85.756 -26.503 1.00 32.24 H new ATOM 0 HB2 LYS A 51 25.901 -84.317 -24.730 1.00 45.21 H new ATOM 0 HB3 LYS A 51 26.130 -86.050 -24.844 1.00 45.21 H new ATOM 0 HG2 LYS A 51 28.382 -84.219 -23.981 1.00 61.01 H new ATOM 0 HG3 LYS A 51 27.187 -84.801 -22.839 1.00 61.01 H new ATOM 0 HD2 LYS A 51 27.782 -87.107 -23.251 1.00 43.24 H new ATOM 0 HD3 LYS A 51 28.757 -86.677 -24.641 1.00 43.24 H new ATOM 0 HE2 LYS A 51 30.419 -85.599 -23.266 1.00 43.43 H new ATOM 0 HE3 LYS A 51 29.380 -85.641 -21.854 1.00 43.43 H new ATOM 0 HZ1 LYS A 51 31.059 -87.365 -21.759 1.00 72.12 H new ATOM 0 HZ2 LYS A 51 29.516 -88.065 -21.861 1.00 72.12 H new ATOM 0 HZ3 LYS A 51 30.522 -88.024 -23.229 1.00 72.12 H new ATOM 897 N LEU A 54 24.325 -87.160 -32.362 1.00 4.13 N ATOM 898 CA LEU A 54 25.098 -87.864 -33.379 1.00 72.42 C ATOM 899 C LEU A 54 26.503 -88.179 -32.875 1.00 74.35 C ATOM 900 O LEU A 54 27.123 -89.152 -33.304 1.00 51.11 O ATOM 901 CB LEU A 54 25.178 -87.028 -34.657 1.00 54.43 C ATOM 902 CG LEU A 54 25.106 -87.803 -35.973 1.00 60.40 C ATOM 903 CD1 LEU A 54 26.281 -88.761 -36.092 1.00 61.44 C ATOM 904 CD2 LEU A 54 23.788 -88.557 -36.077 1.00 22.33 C ATOM 0 HA LEU A 54 24.592 -88.804 -33.598 1.00 72.42 H new ATOM 0 HB2 LEU A 54 24.367 -86.300 -34.642 1.00 54.43 H new ATOM 0 HB3 LEU A 54 26.111 -86.465 -34.641 1.00 54.43 H new ATOM 0 HG LEU A 54 25.159 -87.090 -36.796 1.00 60.40 H new ATOM 0 HD11 LEU A 54 26.214 -89.304 -37.035 1.00 61.44 H new ATOM 0 HD12 LEU A 54 27.214 -88.198 -36.064 1.00 61.44 H new ATOM 0 HD13 LEU A 54 26.259 -89.469 -35.263 1.00 61.44 H new ATOM 0 HD21 LEU A 54 23.754 -89.103 -37.020 1.00 22.33 H new ATOM 0 HD22 LEU A 54 23.704 -89.260 -35.248 1.00 22.33 H new ATOM 0 HD23 LEU A 54 22.960 -87.849 -36.038 1.00 22.33 H new ATOM 916 N ALA A 55 26.997 -87.351 -31.961 1.00 64.15 N ATOM 917 CA ALA A 55 28.327 -87.544 -31.396 1.00 10.30 C ATOM 918 C ALA A 55 28.417 -88.866 -30.642 1.00 15.02 C ATOM 919 O ALA A 55 29.492 -89.453 -30.525 1.00 23.13 O ATOM 920 CB ALA A 55 28.683 -86.384 -30.477 1.00 35.52 C ATOM 0 H ALA A 55 26.497 -86.540 -31.596 1.00 64.15 H new ATOM 0 HA ALA A 55 29.043 -87.576 -32.217 1.00 10.30 H new ATOM 0 HB1 ALA A 55 29.679 -86.541 -30.062 1.00 35.52 H new ATOM 0 HB2 ALA A 55 28.669 -85.453 -31.044 1.00 35.52 H new ATOM 0 HB3 ALA A 55 27.957 -86.326 -29.666 1.00 35.52 H new ATOM 926 N ASP A 56 27.281 -89.329 -30.132 1.00 14.33 N ATOM 927 CA ASP A 56 27.231 -90.583 -29.389 1.00 11.54 C ATOM 928 C ASP A 56 27.870 -91.714 -30.188 1.00 41.30 C ATOM 929 O ASP A 56 28.424 -92.653 -29.618 1.00 61.44 O ATOM 930 CB ASP A 56 25.784 -90.939 -29.044 1.00 71.04 C ATOM 931 CG ASP A 56 25.072 -91.638 -30.186 1.00 45.13 C ATOM 932 OD1 ASP A 56 25.094 -91.103 -31.315 1.00 34.21 O ATOM 933 OD2 ASP A 56 24.495 -92.720 -29.952 1.00 3.14 O ATOM 0 H ASP A 56 26.382 -88.855 -30.219 1.00 14.33 H new ATOM 0 HA ASP A 56 27.795 -90.452 -28.465 1.00 11.54 H new ATOM 0 HB2 ASP A 56 25.771 -91.582 -28.164 1.00 71.04 H new ATOM 0 HB3 ASP A 56 25.242 -90.030 -28.783 1.00 71.04 H new ATOM 938 N ALA A 57 27.788 -91.616 -31.511 1.00 30.41 N ATOM 939 CA ALA A 57 28.359 -92.631 -32.388 1.00 41.54 C ATOM 940 C ALA A 57 29.833 -92.863 -32.072 1.00 75.51 C ATOM 941 O ALA A 57 30.359 -93.954 -32.290 1.00 3.33 O ATOM 942 CB ALA A 57 28.188 -92.225 -33.845 1.00 34.41 C ATOM 0 H ALA A 57 27.332 -90.845 -31.999 1.00 30.41 H new ATOM 0 HA ALA A 57 27.826 -93.566 -32.217 1.00 41.54 H new ATOM 0 HB1 ALA A 57 28.619 -92.992 -34.489 1.00 34.41 H new ATOM 0 HB2 ALA A 57 27.127 -92.116 -34.070 1.00 34.41 H new ATOM 0 HB3 ALA A 57 28.696 -91.276 -34.020 1.00 34.41 H new ATOM 948 N GLY A 58 30.493 -91.831 -31.558 1.00 3.44 N ATOM 949 CA GLY A 58 31.900 -91.944 -31.221 1.00 3.33 C ATOM 950 C GLY A 58 32.121 -92.561 -29.854 1.00 65.11 C ATOM 951 O GLY A 58 33.192 -93.101 -29.575 1.00 1.14 O ATOM 0 H GLY A 58 30.079 -90.918 -31.369 1.00 3.44 H new ATOM 0 HA2 GLY A 58 32.404 -92.549 -31.975 1.00 3.33 H new ATOM 0 HA3 GLY A 58 32.358 -90.955 -31.248 1.00 3.33 H new ATOM 955 N PHE A 59 31.107 -92.481 -28.999 1.00 44.40 N ATOM 956 CA PHE A 59 31.197 -93.034 -27.653 1.00 12.33 C ATOM 957 C PHE A 59 31.538 -94.520 -27.697 1.00 20.30 C ATOM 958 O PHE A 59 32.118 -95.063 -26.757 1.00 42.11 O ATOM 959 CB PHE A 59 29.879 -92.823 -26.903 1.00 64.35 C ATOM 960 CG PHE A 59 30.002 -92.993 -25.416 1.00 70.11 C ATOM 961 CD1 PHE A 59 29.662 -94.193 -24.812 1.00 52.31 C ATOM 962 CD2 PHE A 59 30.457 -91.953 -24.622 1.00 51.30 C ATOM 963 CE1 PHE A 59 29.774 -94.352 -23.444 1.00 33.43 C ATOM 964 CE2 PHE A 59 30.571 -92.107 -23.253 1.00 43.33 C ATOM 965 CZ PHE A 59 30.228 -93.307 -22.663 1.00 61.53 C ATOM 0 H PHE A 59 30.214 -92.039 -29.214 1.00 44.40 H new ATOM 0 HA PHE A 59 31.995 -92.512 -27.125 1.00 12.33 H new ATOM 0 HB2 PHE A 59 29.505 -91.822 -27.117 1.00 64.35 H new ATOM 0 HB3 PHE A 59 29.138 -93.527 -27.281 1.00 64.35 H new ATOM 0 HD1 PHE A 59 29.305 -95.013 -25.417 1.00 52.31 H new ATOM 0 HD2 PHE A 59 30.726 -91.011 -25.078 1.00 51.30 H new ATOM 0 HE1 PHE A 59 29.507 -95.293 -22.986 1.00 33.43 H new ATOM 0 HE2 PHE A 59 30.928 -91.289 -22.645 1.00 43.33 H new ATOM 0 HZ PHE A 59 30.314 -93.428 -21.593 1.00 61.53 H new ATOM 975 N MET A 60 31.173 -95.173 -28.796 1.00 14.43 N ATOM 976 CA MET A 60 31.440 -96.596 -28.963 1.00 63.33 C ATOM 977 C MET A 60 32.915 -96.904 -28.722 1.00 33.40 C ATOM 978 O MET A 60 33.262 -97.975 -28.222 1.00 43.43 O ATOM 979 CB MET A 60 31.035 -97.051 -30.367 1.00 23.43 C ATOM 980 CG MET A 60 30.850 -98.555 -30.488 1.00 21.30 C ATOM 981 SD MET A 60 32.396 -99.420 -30.826 1.00 75.43 S ATOM 982 CE MET A 60 32.203 -99.789 -32.569 1.00 12.25 C ATOM 0 H MET A 60 30.692 -94.739 -29.584 1.00 14.43 H new ATOM 0 HA MET A 60 30.848 -97.140 -28.227 1.00 63.33 H new ATOM 0 HB2 MET A 60 30.106 -96.555 -30.647 1.00 23.43 H new ATOM 0 HB3 MET A 60 31.795 -96.728 -31.078 1.00 23.43 H new ATOM 0 HG2 MET A 60 30.418 -98.939 -29.564 1.00 21.30 H new ATOM 0 HG3 MET A 60 30.138 -98.767 -31.286 1.00 21.30 H new ATOM 0 HE1 MET A 60 33.082-100.325 -32.927 1.00 12.25 H new ATOM 0 HE2 MET A 60 31.317-100.407 -32.714 1.00 12.25 H new ATOM 0 HE3 MET A 60 32.092 -98.860 -33.128 1.00 12.25 H new ATOM 992 N LYS A 61 33.778 -95.960 -29.080 1.00 61.12 N ATOM 993 CA LYS A 61 35.215 -96.129 -28.902 1.00 23.50 C ATOM 994 C LYS A 61 35.548 -96.469 -27.452 1.00 54.24 C ATOM 995 O LYS A 61 36.531 -97.155 -27.177 1.00 4.23 O ATOM 996 CB LYS A 61 35.955 -94.857 -29.322 1.00 24.43 C ATOM 997 CG LYS A 61 37.465 -94.958 -29.184 1.00 33.33 C ATOM 998 CD LYS A 61 38.033 -96.056 -30.068 1.00 3.34 C ATOM 999 CE LYS A 61 39.527 -95.874 -30.290 1.00 51.15 C ATOM 1000 NZ LYS A 61 40.321 -96.309 -29.108 1.00 61.24 N ATOM 0 H LYS A 61 33.507 -95.069 -29.496 1.00 61.12 H new ATOM 0 HA LYS A 61 35.539 -96.956 -29.534 1.00 23.50 H new ATOM 0 HB2 LYS A 61 35.708 -94.628 -30.359 1.00 24.43 H new ATOM 0 HB3 LYS A 61 35.598 -94.023 -28.718 1.00 24.43 H new ATOM 0 HG2 LYS A 61 37.920 -94.004 -29.449 1.00 33.33 H new ATOM 0 HG3 LYS A 61 37.724 -95.156 -28.144 1.00 33.33 H new ATOM 0 HD2 LYS A 61 37.848 -97.027 -29.609 1.00 3.34 H new ATOM 0 HD3 LYS A 61 37.518 -96.054 -31.029 1.00 3.34 H new ATOM 0 HE2 LYS A 61 39.836 -96.445 -31.165 1.00 51.15 H new ATOM 0 HE3 LYS A 61 39.737 -94.826 -30.503 1.00 51.15 H new ATOM 0 HZ1 LYS A 61 41.334 -96.169 -29.299 1.00 61.24 H new ATOM 0 HZ2 LYS A 61 40.044 -95.747 -28.278 1.00 61.24 H new ATOM 0 HZ3 LYS A 61 40.140 -97.316 -28.920 1.00 61.24 H new ATOM 1014 N GLN A 62 34.720 -95.985 -26.532 1.00 23.04 N ATOM 1015 CA GLN A 62 34.927 -96.239 -25.111 1.00 2.43 C ATOM 1016 C GLN A 62 34.875 -97.733 -24.811 1.00 63.12 C ATOM 1017 O GLN A 62 35.685 -98.251 -24.042 1.00 1.45 O ATOM 1018 CB GLN A 62 33.873 -95.503 -24.281 1.00 62.30 C ATOM 1019 CG GLN A 62 34.247 -95.357 -22.815 1.00 14.23 C ATOM 1020 CD GLN A 62 33.535 -94.198 -22.144 1.00 62.13 C ATOM 1021 OE1 GLN A 62 33.599 -93.061 -22.612 1.00 52.13 O ATOM 1022 NE2 GLN A 62 32.852 -94.481 -21.041 1.00 53.05 N ATOM 0 H GLN A 62 33.901 -95.416 -26.745 1.00 23.04 H new ATOM 0 HA GLN A 62 35.916 -95.868 -24.842 1.00 2.43 H new ATOM 0 HB2 GLN A 62 33.713 -94.513 -24.707 1.00 62.30 H new ATOM 0 HB3 GLN A 62 32.926 -96.038 -24.354 1.00 62.30 H new ATOM 0 HG2 GLN A 62 34.006 -96.281 -22.289 1.00 14.23 H new ATOM 0 HG3 GLN A 62 35.324 -95.214 -22.731 1.00 14.23 H new ATOM 0 HE21 GLN A 62 32.826 -95.438 -20.689 1.00 53.05 H new ATOM 0 HE22 GLN A 62 32.353 -93.742 -20.546 1.00 53.05 H new ATOM 1031 N TYR A 63 33.918 -98.421 -25.424 1.00 22.14 N ATOM 1032 CA TYR A 63 33.759 -99.856 -25.220 1.00 71.13 C ATOM 1033 C TYR A 63 35.075-100.590 -25.459 1.00 4.55 C ATOM 1034 O TYR A 63 35.338-101.629 -24.855 1.00 42.12 O ATOM 1035 CB TYR A 63 32.679-100.408 -26.153 1.00 0.33 C ATOM 1036 CG TYR A 63 32.348-101.862 -25.902 1.00 54.51 C ATOM 1037 CD1 TYR A 63 33.179-102.874 -26.365 1.00 45.32 C ATOM 1038 CD2 TYR A 63 31.203-102.223 -25.203 1.00 74.23 C ATOM 1039 CE1 TYR A 63 32.880-104.203 -26.139 1.00 65.43 C ATOM 1040 CE2 TYR A 63 30.896-103.550 -24.971 1.00 65.14 C ATOM 1041 CZ TYR A 63 31.738-104.536 -25.442 1.00 23.54 C ATOM 1042 OH TYR A 63 31.436-105.860 -25.214 1.00 1.51 O ATOM 0 H TYR A 63 33.241 -98.008 -26.066 1.00 22.14 H new ATOM 0 HA TYR A 63 33.456-100.018 -24.186 1.00 71.13 H new ATOM 0 HB2 TYR A 63 31.773 -99.813 -26.039 1.00 0.33 H new ATOM 0 HB3 TYR A 63 33.009-100.292 -27.185 1.00 0.33 H new ATOM 0 HD1 TYR A 63 34.075-102.617 -26.911 1.00 45.32 H new ATOM 0 HD2 TYR A 63 30.541-101.453 -24.835 1.00 74.23 H new ATOM 0 HE1 TYR A 63 33.537-104.977 -26.506 1.00 65.43 H new ATOM 0 HE2 TYR A 63 30.003-103.814 -24.424 1.00 65.14 H new ATOM 0 HH TYR A 63 30.599-105.922 -24.708 1.00 1.51 H new ATOM 1052 N GLY A 64 35.901-100.039 -26.344 1.00 14.43 N ATOM 1053 CA GLY A 64 37.180-100.652 -26.647 1.00 23.22 C ATOM 1054 C GLY A 64 38.310-100.080 -25.813 1.00 35.54 C ATOM 1055 O GLY A 64 39.084 -99.252 -26.290 1.00 62.44 O ATOM 0 H GLY A 64 35.706 -99.179 -26.856 1.00 14.43 H new ATOM 0 HA2 GLY A 64 37.114-101.726 -26.476 1.00 23.22 H new ATOM 0 HA3 GLY A 64 37.406-100.511 -27.704 1.00 23.22 H new