USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.35 F(o=-2.6,f=-0.35) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.163 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.491 0.096 0.127 1.00 65.15 N ATOM 2 CA GLY A 1 2.231 0.129 -1.122 1.00 35.40 C ATOM 3 C GLY A 1 3.023 -1.142 -1.360 1.00 53.52 C ATOM 4 O GLY A 1 4.015 -1.399 -0.679 1.00 44.00 O ATOM 0 H1 GLY A 1 0.967 0.987 0.243 1.00 65.15 H new ATOM 0 H2 GLY A 1 0.822 -0.700 0.113 1.00 65.15 H new ATOM 0 H3 GLY A 1 2.153 -0.022 0.920 1.00 65.15 H new ATOM 0 HA2 GLY A 1 1.537 0.281 -1.948 1.00 35.40 H new ATOM 0 HA3 GLY A 1 2.911 0.981 -1.116 1.00 35.40 H new ATOM 10 N ASP A 2 2.583 -1.938 -2.328 1.00 62.20 N ATOM 11 CA ASP A 2 3.258 -3.189 -2.655 1.00 3.13 C ATOM 12 C ASP A 2 3.312 -3.399 -4.165 1.00 32.33 C ATOM 13 O ASP A 2 4.378 -3.318 -4.774 1.00 55.03 O ATOM 14 CB ASP A 2 2.546 -4.367 -1.988 1.00 42.10 C ATOM 15 CG ASP A 2 3.283 -5.677 -2.187 1.00 41.32 C ATOM 16 OD1 ASP A 2 3.667 -6.302 -1.176 1.00 40.32 O ATOM 17 OD2 ASP A 2 3.475 -6.077 -3.354 1.00 62.41 O1- ATOM 0 H ASP A 2 1.762 -1.740 -2.900 1.00 62.20 H new ATOM 0 HA ASP A 2 4.279 -3.132 -2.278 1.00 3.13 H new ATOM 0 HB2 ASP A 2 2.444 -4.169 -0.921 1.00 42.10 H new ATOM 0 HB3 ASP A 2 1.538 -4.455 -2.393 1.00 42.10 H new ATOM 22 N GLU A 3 2.155 -3.671 -4.761 1.00 11.14 N ATOM 23 CA GLU A 3 2.072 -3.895 -6.199 1.00 74.20 C ATOM 24 C GLU A 3 2.161 -2.576 -6.961 1.00 62.44 C ATOM 25 O GLU A 3 2.529 -2.550 -8.136 1.00 73.11 O ATOM 26 CB GLU A 3 0.767 -4.613 -6.551 1.00 12.20 C ATOM 27 CG GLU A 3 0.548 -5.897 -5.769 1.00 2.02 C ATOM 28 CD GLU A 3 -0.753 -6.586 -6.130 1.00 53.04 C ATOM 29 OE1 GLU A 3 -0.728 -7.481 -7.001 1.00 21.32 O ATOM 30 OE2 GLU A 3 -1.797 -6.230 -5.544 1.00 25.12 O1- ATOM 0 H GLU A 3 1.263 -3.741 -4.271 1.00 11.14 H new ATOM 0 HA GLU A 3 2.914 -4.522 -6.493 1.00 74.20 H new ATOM 0 HB2 GLU A 3 -0.070 -3.939 -6.367 1.00 12.20 H new ATOM 0 HB3 GLU A 3 0.764 -4.842 -7.617 1.00 12.20 H new ATOM 0 HG2 GLU A 3 1.379 -6.577 -5.955 1.00 2.02 H new ATOM 0 HG3 GLU A 3 0.552 -5.673 -4.702 1.00 2.02 H new ATOM 37 N ARG A 4 1.822 -1.484 -6.284 1.00 61.25 N ATOM 38 CA ARG A 4 1.864 -0.162 -6.897 1.00 55.12 C ATOM 39 C ARG A 4 3.083 0.621 -6.419 1.00 61.23 C ATOM 40 O ARG A 4 3.285 1.772 -6.806 1.00 4.24 O ATOM 41 CB ARG A 4 0.586 0.615 -6.572 1.00 23.43 C ATOM 42 CG ARG A 4 -0.597 0.236 -7.448 1.00 23.23 C ATOM 43 CD ARG A 4 -1.891 0.844 -6.930 1.00 23.44 C ATOM 44 NE ARG A 4 -2.345 0.198 -5.701 1.00 75.22 N ATOM 45 CZ ARG A 4 -3.499 0.481 -5.106 1.00 24.24 C ATOM 46 NH1 ARG A 4 -4.310 1.393 -5.623 1.00 45.21 N1+ ATOM 47 NH2 ARG A 4 -3.843 -0.150 -3.990 1.00 2.20 N ATOM 0 H ARG A 4 1.515 -1.489 -5.311 1.00 61.25 H new ATOM 0 HA ARG A 4 1.938 -0.292 -7.977 1.00 55.12 H new ATOM 0 HB2 ARG A 4 0.323 0.445 -5.528 1.00 23.43 H new ATOM 0 HB3 ARG A 4 0.782 1.682 -6.682 1.00 23.43 H new ATOM 0 HG2 ARG A 4 -0.418 0.574 -8.469 1.00 23.23 H new ATOM 0 HG3 ARG A 4 -0.692 -0.849 -7.483 1.00 23.23 H new ATOM 0 HD2 ARG A 4 -1.744 1.908 -6.747 1.00 23.44 H new ATOM 0 HD3 ARG A 4 -2.664 0.756 -7.693 1.00 23.44 H new ATOM 0 HE ARG A 4 -1.744 -0.508 -5.277 1.00 75.22 H new ATOM 0 HH11 ARG A 4 -4.049 1.880 -6.480 1.00 45.21 H new ATOM 0 HH12 ARG A 4 -5.195 1.608 -5.164 1.00 45.21 H new ATOM 0 HH21 ARG A 4 -3.221 -0.852 -3.589 1.00 2.20 H new ATOM 0 HH22 ARG A 4 -4.729 0.067 -3.534 1.00 2.20 H new ATOM 61 N PHE A 5 3.893 -0.012 -5.576 1.00 53.24 N ATOM 62 CA PHE A 5 5.092 0.625 -5.045 1.00 10.21 C ATOM 63 C PHE A 5 6.343 -0.150 -5.447 1.00 42.12 C ATOM 64 O PHE A 5 7.435 0.413 -5.532 1.00 20.13 O ATOM 65 CB PHE A 5 5.009 0.726 -3.520 1.00 73.34 C ATOM 66 CG PHE A 5 4.324 1.973 -3.038 1.00 60.44 C ATOM 67 CD1 PHE A 5 3.057 2.303 -3.492 1.00 20.52 C ATOM 68 CD2 PHE A 5 4.948 2.815 -2.132 1.00 53.12 C ATOM 69 CE1 PHE A 5 2.424 3.449 -3.050 1.00 11.11 C ATOM 70 CE2 PHE A 5 4.319 3.963 -1.687 1.00 24.45 C ATOM 71 CZ PHE A 5 3.057 4.281 -2.147 1.00 35.42 C ATOM 0 H PHE A 5 3.740 -0.965 -5.246 1.00 53.24 H new ATOM 0 HA PHE A 5 5.157 1.628 -5.466 1.00 10.21 H new ATOM 0 HB2 PHE A 5 4.476 -0.144 -3.135 1.00 73.34 H new ATOM 0 HB3 PHE A 5 6.017 0.692 -3.106 1.00 73.34 H new ATOM 0 HD1 PHE A 5 2.559 1.657 -4.200 1.00 20.52 H new ATOM 0 HD2 PHE A 5 5.936 2.572 -1.770 1.00 53.12 H new ATOM 0 HE1 PHE A 5 1.436 3.694 -3.410 1.00 11.11 H new ATOM 0 HE2 PHE A 5 4.815 4.611 -0.980 1.00 24.45 H new ATOM 0 HZ PHE A 5 2.565 5.178 -1.802 1.00 35.42 H new ATOM 81 N TYR A 6 6.176 -1.444 -5.693 1.00 60.55 N ATOM 82 CA TYR A 6 7.292 -2.299 -6.083 1.00 54.30 C ATOM 83 C TYR A 6 7.333 -2.484 -7.597 1.00 21.12 C ATOM 84 O TYR A 6 8.355 -2.878 -8.157 1.00 62.42 O ATOM 85 CB TYR A 6 7.184 -3.660 -5.394 1.00 74.10 C ATOM 86 CG TYR A 6 7.126 -3.572 -3.886 1.00 35.43 C ATOM 87 CD1 TYR A 6 7.722 -2.516 -3.208 1.00 54.43 C ATOM 88 CD2 TYR A 6 6.476 -4.546 -3.138 1.00 33.51 C ATOM 89 CE1 TYR A 6 7.672 -2.432 -1.830 1.00 53.43 C ATOM 90 CE2 TYR A 6 6.420 -4.470 -1.760 1.00 14.22 C ATOM 91 CZ TYR A 6 7.019 -3.411 -1.111 1.00 2.34 C ATOM 92 OH TYR A 6 6.967 -3.332 0.262 1.00 13.52 O ATOM 0 H TYR A 6 5.279 -1.925 -5.629 1.00 60.55 H new ATOM 0 HA TYR A 6 8.216 -1.813 -5.769 1.00 54.30 H new ATOM 0 HB2 TYR A 6 6.291 -4.170 -5.754 1.00 74.10 H new ATOM 0 HB3 TYR A 6 8.039 -4.272 -5.681 1.00 74.10 H new ATOM 0 HD1 TYR A 6 8.233 -1.747 -3.768 1.00 54.43 H new ATOM 0 HD2 TYR A 6 6.006 -5.377 -3.643 1.00 33.51 H new ATOM 0 HE1 TYR A 6 8.142 -1.605 -1.319 1.00 53.43 H new ATOM 0 HE2 TYR A 6 5.910 -5.236 -1.194 1.00 14.22 H new ATOM 0 HH TYR A 6 6.470 -4.099 0.615 1.00 13.52 H new ATOM 102 N ALA A 7 6.214 -2.196 -8.252 1.00 54.15 N ATOM 103 CA ALA A 7 6.121 -2.328 -9.701 1.00 62.11 C ATOM 104 C ALA A 7 5.836 -0.982 -10.358 1.00 42.22 C ATOM 105 O ALA A 7 6.143 -0.777 -11.532 1.00 60.11 O ATOM 106 CB ALA A 7 5.044 -3.337 -10.071 1.00 40.14 C ATOM 0 H ALA A 7 5.359 -1.870 -7.802 1.00 54.15 H new ATOM 0 HA ALA A 7 7.082 -2.687 -10.071 1.00 62.11 H new ATOM 0 HB1 ALA A 7 4.986 -3.425 -11.156 1.00 40.14 H new ATOM 0 HB2 ALA A 7 5.291 -4.307 -9.641 1.00 40.14 H new ATOM 0 HB3 ALA A 7 4.082 -3.002 -9.682 1.00 40.14 H new ATOM 112 N GLU A 8 5.247 -0.068 -9.593 1.00 70.03 N ATOM 113 CA GLU A 8 4.919 1.258 -10.104 1.00 35.23 C ATOM 114 C GLU A 8 5.914 2.298 -9.597 1.00 72.22 C ATOM 115 O GLU A 8 5.923 3.440 -10.056 1.00 53.45 O ATOM 116 CB GLU A 8 3.499 1.651 -9.690 1.00 32.40 C ATOM 117 CG GLU A 8 2.627 2.094 -10.853 1.00 34.14 C ATOM 118 CD GLU A 8 2.337 3.582 -10.831 1.00 4.24 C ATOM 119 OE1 GLU A 8 3.292 4.369 -10.656 1.00 34.22 O ATOM 120 OE2 GLU A 8 1.158 3.960 -10.988 1.00 12.41 O1- ATOM 0 H GLU A 8 4.988 -0.221 -8.619 1.00 70.03 H new ATOM 0 HA GLU A 8 4.977 1.225 -11.192 1.00 35.23 H new ATOM 0 HB2 GLU A 8 3.026 0.803 -9.195 1.00 32.40 H new ATOM 0 HB3 GLU A 8 3.553 2.458 -8.959 1.00 32.40 H new ATOM 0 HG2 GLU A 8 3.120 1.838 -11.790 1.00 34.14 H new ATOM 0 HG3 GLU A 8 1.686 1.544 -10.827 1.00 34.14 H new ATOM 127 N HIS A 9 6.751 1.894 -8.647 1.00 71.40 N ATOM 128 CA HIS A 9 7.750 2.790 -8.077 1.00 25.11 C ATOM 129 C HIS A 9 9.138 2.157 -8.125 1.00 41.45 C ATOM 130 O HIS A 9 10.068 2.624 -7.466 1.00 50.01 O ATOM 131 CB HIS A 9 7.388 3.141 -6.634 1.00 35.23 C ATOM 132 CG HIS A 9 7.531 4.598 -6.317 1.00 73.24 C ATOM 133 ND1 HIS A 9 6.463 5.470 -6.288 1.00 21.15 N ATOM 134 CD2 HIS A 9 8.625 5.335 -6.014 1.00 61.54 C ATOM 135 CE1 HIS A 9 6.895 6.680 -5.982 1.00 13.44 C ATOM 136 NE2 HIS A 9 8.203 6.625 -5.810 1.00 42.33 N ATOM 0 H HIS A 9 6.757 0.952 -8.256 1.00 71.40 H new ATOM 0 HA HIS A 9 7.764 3.703 -8.672 1.00 25.11 H new ATOM 0 HB2 HIS A 9 6.360 2.835 -6.442 1.00 35.23 H new ATOM 0 HB3 HIS A 9 8.023 2.567 -5.959 1.00 35.23 H new ATOM 0 HD2 HIS A 9 9.641 4.975 -5.945 1.00 61.54 H new ATOM 0 HE1 HIS A 9 6.282 7.564 -5.888 1.00 13.44 H new ATOM 0 HE2 HIS A 9 8.802 7.413 -5.565 1.00 42.33 H new ATOM 144 N LEU A 10 9.271 1.093 -8.909 1.00 54.13 N ATOM 145 CA LEU A 10 10.545 0.395 -9.043 1.00 53.20 C ATOM 146 C LEU A 10 10.889 0.167 -10.511 1.00 71.23 C ATOM 147 O LEU A 10 12.030 0.361 -10.929 1.00 0.31 O ATOM 148 CB LEU A 10 10.495 -0.944 -8.305 1.00 3.43 C ATOM 149 CG LEU A 10 11.821 -1.441 -7.727 1.00 50.13 C ATOM 150 CD1 LEU A 10 12.826 -1.695 -8.840 1.00 71.31 C ATOM 151 CD2 LEU A 10 12.375 -0.439 -6.724 1.00 60.54 C ATOM 0 H LEU A 10 8.512 0.695 -9.462 1.00 54.13 H new ATOM 0 HA LEU A 10 11.321 1.019 -8.600 1.00 53.20 H new ATOM 0 HB2 LEU A 10 9.775 -0.861 -7.491 1.00 3.43 H new ATOM 0 HB3 LEU A 10 10.114 -1.700 -8.991 1.00 3.43 H new ATOM 0 HG LEU A 10 11.639 -2.382 -7.207 1.00 50.13 H new ATOM 0 HD11 LEU A 10 13.763 -2.048 -8.410 1.00 71.31 H new ATOM 0 HD12 LEU A 10 12.432 -2.450 -9.521 1.00 71.31 H new ATOM 0 HD13 LEU A 10 13.004 -0.770 -9.388 1.00 71.31 H new ATOM 0 HD21 LEU A 10 13.319 -0.809 -6.323 1.00 60.54 H new ATOM 0 HD22 LEU A 10 12.542 0.518 -7.219 1.00 60.54 H new ATOM 0 HD23 LEU A 10 11.662 -0.307 -5.910 1.00 60.54 H new ATOM 163 N MET A 11 9.894 -0.245 -11.290 1.00 33.11 N ATOM 164 CA MET A 11 10.091 -0.497 -12.713 1.00 21.24 C ATOM 165 C MET A 11 10.343 0.805 -13.466 1.00 4.24 C ATOM 166 O MET A 11 11.389 0.999 -14.086 1.00 22.12 O ATOM 167 CB MET A 11 8.872 -1.211 -13.300 1.00 22.42 C ATOM 168 CG MET A 11 9.189 -2.584 -13.871 1.00 51.13 C ATOM 169 SD MET A 11 9.328 -3.852 -12.597 1.00 12.21 S ATOM 170 CE MET A 11 9.744 -5.284 -13.588 1.00 63.24 C ATOM 0 H MET A 11 8.943 -0.411 -10.960 1.00 33.11 H new ATOM 0 HA MET A 11 10.967 -1.136 -12.825 1.00 21.24 H new ATOM 0 HB2 MET A 11 8.114 -1.315 -12.524 1.00 22.42 H new ATOM 0 HB3 MET A 11 8.441 -0.590 -14.086 1.00 22.42 H new ATOM 0 HG2 MET A 11 8.409 -2.868 -14.577 1.00 51.13 H new ATOM 0 HG3 MET A 11 10.123 -2.533 -14.431 1.00 51.13 H new ATOM 0 HE1 MET A 11 9.863 -6.153 -12.940 1.00 63.24 H new ATOM 0 HE2 MET A 11 8.946 -5.474 -14.306 1.00 63.24 H new ATOM 0 HE3 MET A 11 10.676 -5.099 -14.122 1.00 63.24 H new ATOM 180 N PRO A 12 9.364 1.720 -13.412 1.00 41.11 N ATOM 181 CA PRO A 12 9.458 3.020 -14.084 1.00 34.15 C ATOM 182 C PRO A 12 10.485 3.938 -13.429 1.00 74.24 C ATOM 183 O PRO A 12 10.791 5.013 -13.946 1.00 71.11 O ATOM 184 CB PRO A 12 8.049 3.600 -13.932 1.00 21.41 C ATOM 185 CG PRO A 12 7.496 2.937 -12.718 1.00 14.33 C ATOM 186 CD PRO A 12 8.090 1.557 -12.692 1.00 24.55 C ATOM 0 HA PRO A 12 9.784 2.921 -15.119 1.00 34.15 H new ATOM 0 HB2 PRO A 12 8.077 4.683 -13.813 1.00 21.41 H new ATOM 0 HB3 PRO A 12 7.438 3.391 -14.810 1.00 21.41 H new ATOM 0 HG2 PRO A 12 7.758 3.492 -11.817 1.00 14.33 H new ATOM 0 HG3 PRO A 12 6.408 2.893 -12.759 1.00 14.33 H new ATOM 0 HD2 PRO A 12 8.247 1.206 -11.672 1.00 24.55 H new ATOM 0 HD3 PRO A 12 7.441 0.831 -13.182 1.00 24.55 H new ATOM 194 N THR A 13 11.015 3.507 -12.289 1.00 1.22 N ATOM 195 CA THR A 13 12.008 4.290 -11.564 1.00 13.31 C ATOM 196 C THR A 13 13.417 3.775 -11.832 1.00 42.44 C ATOM 197 O THR A 13 14.312 4.543 -12.189 1.00 61.13 O ATOM 198 CB THR A 13 11.744 4.265 -10.046 1.00 65.35 C ATOM 199 OG1 THR A 13 10.541 4.980 -9.746 1.00 32.20 O ATOM 200 CG2 THR A 13 12.909 4.879 -9.285 1.00 0.42 C ATOM 0 H THR A 13 10.773 2.620 -11.848 1.00 1.22 H new ATOM 0 HA THR A 13 11.925 5.316 -11.923 1.00 13.31 H new ATOM 0 HB THR A 13 11.635 3.226 -9.735 1.00 65.35 H new ATOM 0 HG1 THR A 13 10.380 4.958 -8.780 1.00 32.20 H new ATOM 0 HG21 THR A 13 12.700 4.851 -8.216 1.00 0.42 H new ATOM 0 HG22 THR A 13 13.818 4.314 -9.493 1.00 0.42 H new ATOM 0 HG23 THR A 13 13.045 5.913 -9.601 1.00 0.42 H new ATOM 208 N LEU A 14 13.609 2.472 -11.660 1.00 12.34 N ATOM 209 CA LEU A 14 14.911 1.854 -11.886 1.00 35.25 C ATOM 210 C LEU A 14 15.121 1.554 -13.366 1.00 63.21 C ATOM 211 O LEU A 14 16.255 1.424 -13.827 1.00 31.41 O ATOM 212 CB LEU A 14 15.034 0.566 -11.070 1.00 35.41 C ATOM 213 CG LEU A 14 16.357 0.362 -10.331 1.00 40.45 C ATOM 214 CD1 LEU A 14 16.518 1.398 -9.229 1.00 72.04 C ATOM 215 CD2 LEU A 14 16.438 -1.045 -9.759 1.00 72.21 C ATOM 0 H LEU A 14 12.880 1.823 -11.365 1.00 12.34 H new ATOM 0 HA LEU A 14 15.680 2.556 -11.564 1.00 35.25 H new ATOM 0 HB2 LEU A 14 14.226 0.544 -10.339 1.00 35.41 H new ATOM 0 HB3 LEU A 14 14.881 -0.280 -11.740 1.00 35.41 H new ATOM 0 HG LEU A 14 17.172 0.490 -11.043 1.00 40.45 H new ATOM 0 HD11 LEU A 14 17.465 1.237 -8.714 1.00 72.04 H new ATOM 0 HD12 LEU A 14 16.507 2.397 -9.664 1.00 72.04 H new ATOM 0 HD13 LEU A 14 15.698 1.303 -8.518 1.00 72.04 H new ATOM 0 HD21 LEU A 14 17.386 -1.171 -9.237 1.00 72.21 H new ATOM 0 HD22 LEU A 14 15.616 -1.202 -9.061 1.00 72.21 H new ATOM 0 HD23 LEU A 14 16.370 -1.771 -10.569 1.00 72.21 H new ATOM 227 N GLN A 15 14.022 1.448 -14.105 1.00 71.44 N ATOM 228 CA GLN A 15 14.087 1.165 -15.534 1.00 62.14 C ATOM 229 C GLN A 15 13.230 2.149 -16.324 1.00 21.03 C ATOM 230 O GLN A 15 12.480 1.757 -17.216 1.00 52.03 O ATOM 231 CB GLN A 15 13.629 -0.267 -15.814 1.00 34.42 C ATOM 232 CG GLN A 15 14.586 -1.326 -15.290 1.00 15.13 C ATOM 233 CD GLN A 15 13.989 -2.145 -14.162 1.00 2.32 C ATOM 234 OE1 GLN A 15 13.350 -1.470 -13.213 1.00 3.22 O flip ATOM 235 NE2 GLN A 15 14.101 -3.371 -14.143 1.00 44.44 N flip ATOM 0 H GLN A 15 13.076 1.554 -13.738 1.00 71.44 H new ATOM 0 HA GLN A 15 15.123 1.276 -15.853 1.00 62.14 H new ATOM 0 HB2 GLN A 15 12.648 -0.421 -15.363 1.00 34.42 H new ATOM 0 HB3 GLN A 15 13.510 -0.398 -16.890 1.00 34.42 H new ATOM 0 HG2 GLN A 15 14.869 -1.991 -16.106 1.00 15.13 H new ATOM 0 HG3 GLN A 15 15.499 -0.844 -14.940 1.00 15.13 H new ATOM 0 HE21 GLN A 15 14.600 -3.849 -14.893 1.00 44.44 H new ATOM 0 HE22 GLN A 15 13.694 -3.908 -13.377 1.00 44.44 H new ATOM 244 N GLY A 16 13.347 3.430 -15.988 1.00 1.22 N ATOM 245 CA GLY A 16 12.576 4.450 -16.673 1.00 55.34 C ATOM 246 C GLY A 16 13.113 5.846 -16.428 1.00 14.31 C ATOM 247 O GLY A 16 13.081 6.697 -17.318 1.00 14.42 O ATOM 0 H GLY A 16 13.962 3.779 -15.253 1.00 1.22 H new ATOM 0 HA2 GLY A 16 12.579 4.246 -17.744 1.00 55.34 H new ATOM 0 HA3 GLY A 16 11.539 4.400 -16.342 1.00 55.34 H new ATOM 270 N LEU A 18 16.137 6.437 -15.873 1.00 3.32 N ATOM 271 CA LEU A 18 17.521 6.422 -16.335 1.00 1.04 C ATOM 272 C LEU A 18 17.727 5.353 -17.403 1.00 32.22 C ATOM 273 O LEU A 18 18.839 4.862 -17.598 1.00 31.24 O ATOM 274 CB LEU A 18 18.469 6.174 -15.160 1.00 12.53 C ATOM 275 CG LEU A 18 17.875 5.428 -13.964 1.00 64.14 C ATOM 276 CD1 LEU A 18 17.448 4.026 -14.370 1.00 20.25 C ATOM 277 CD2 LEU A 18 18.877 5.372 -12.820 1.00 14.52 C ATOM 0 HA LEU A 18 17.742 7.395 -16.774 1.00 1.04 H new ATOM 0 HB2 LEU A 18 19.328 5.610 -15.525 1.00 12.53 H new ATOM 0 HB3 LEU A 18 18.844 7.137 -14.812 1.00 12.53 H new ATOM 0 HG LEU A 18 16.993 5.970 -13.622 1.00 64.14 H new ATOM 0 HD11 LEU A 18 17.028 3.509 -13.507 1.00 20.25 H new ATOM 0 HD12 LEU A 18 16.697 4.088 -15.157 1.00 20.25 H new ATOM 0 HD13 LEU A 18 18.313 3.474 -14.737 1.00 20.25 H new ATOM 0 HD21 LEU A 18 18.438 4.838 -11.977 1.00 14.52 H new ATOM 0 HD22 LEU A 18 19.777 4.853 -13.150 1.00 14.52 H new ATOM 0 HD23 LEU A 18 19.135 6.385 -12.512 1.00 14.52 H new ATOM 289 N ASP A 19 16.649 4.998 -18.093 1.00 54.51 N ATOM 290 CA ASP A 19 16.711 3.990 -19.145 1.00 3.31 C ATOM 291 C ASP A 19 17.242 4.591 -20.443 1.00 2.24 C ATOM 292 O ASP A 19 17.073 5.779 -20.720 1.00 62.34 O ATOM 293 CB ASP A 19 15.328 3.380 -19.379 1.00 45.21 C ATOM 294 CG ASP A 19 15.184 2.012 -18.742 1.00 52.10 C ATOM 295 OD1 ASP A 19 14.222 1.294 -19.089 1.00 2.41 O ATOM 296 OD2 ASP A 19 16.033 1.659 -17.897 1.00 73.23 O1- ATOM 0 H ASP A 19 15.721 5.394 -17.943 1.00 54.51 H new ATOM 0 HA ASP A 19 17.395 3.205 -18.822 1.00 3.31 H new ATOM 0 HB2 ASP A 19 14.567 4.048 -18.976 1.00 45.21 H new ATOM 0 HB3 ASP A 19 15.146 3.300 -20.451 1.00 45.21 H new ATOM 301 N PRO A 20 17.901 3.753 -21.257 1.00 1.50 N ATOM 302 CA PRO A 20 18.471 4.180 -22.539 1.00 31.15 C ATOM 303 C PRO A 20 17.397 4.498 -23.573 1.00 60.44 C ATOM 304 O PRO A 20 17.699 4.968 -24.670 1.00 22.14 O ATOM 305 CB PRO A 20 19.297 2.969 -22.980 1.00 2.33 C ATOM 306 CG PRO A 20 18.657 1.807 -22.303 1.00 71.31 C ATOM 307 CD PRO A 20 18.140 2.325 -20.990 1.00 11.23 C ATOM 0 HA PRO A 20 19.052 5.097 -22.442 1.00 31.15 H new ATOM 0 HB2 PRO A 20 19.282 2.853 -24.064 1.00 2.33 H new ATOM 0 HB3 PRO A 20 20.341 3.073 -22.685 1.00 2.33 H new ATOM 0 HG2 PRO A 20 17.847 1.401 -22.908 1.00 71.31 H new ATOM 0 HG3 PRO A 20 19.375 1.001 -22.149 1.00 71.31 H new ATOM 0 HD2 PRO A 20 17.226 1.814 -20.688 1.00 11.23 H new ATOM 0 HD3 PRO A 20 18.864 2.182 -20.188 1.00 11.23 H new ATOM 315 N GLU A 21 16.143 4.238 -23.217 1.00 71.11 N ATOM 316 CA GLU A 21 15.025 4.498 -24.116 1.00 54.10 C ATOM 317 C GLU A 21 13.968 5.362 -23.434 1.00 33.02 C ATOM 318 O GLU A 21 13.299 6.169 -24.080 1.00 34.55 O ATOM 319 CB GLU A 21 14.400 3.182 -24.583 1.00 34.33 C ATOM 320 CG GLU A 21 12.887 3.145 -24.448 1.00 34.35 C ATOM 321 CD GLU A 21 12.272 1.926 -25.107 1.00 73.41 C ATOM 322 OE1 GLU A 21 11.749 2.061 -26.233 1.00 42.54 O ATOM 323 OE2 GLU A 21 12.312 0.837 -24.498 1.00 24.43 O1- ATOM 0 H GLU A 21 15.876 3.848 -22.313 1.00 71.11 H new ATOM 0 HA GLU A 21 15.407 5.038 -24.982 1.00 54.10 H new ATOM 0 HB2 GLU A 21 14.668 3.012 -25.626 1.00 34.33 H new ATOM 0 HB3 GLU A 21 14.828 2.362 -24.007 1.00 34.33 H new ATOM 0 HG2 GLU A 21 12.620 3.156 -23.391 1.00 34.35 H new ATOM 0 HG3 GLU A 21 12.464 4.046 -24.893 1.00 34.35 H new ATOM 330 N SER A 22 13.823 5.186 -22.124 1.00 43.13 N ATOM 331 CA SER A 22 12.845 5.945 -21.354 1.00 41.43 C ATOM 332 C SER A 22 13.437 7.268 -20.877 1.00 24.20 C ATOM 333 O SER A 22 12.791 8.313 -20.951 1.00 64.40 O ATOM 334 CB SER A 22 12.362 5.127 -20.155 1.00 4.30 C ATOM 335 OG SER A 22 10.999 4.768 -20.298 1.00 0.41 O ATOM 0 H SER A 22 14.371 4.524 -21.574 1.00 43.13 H new ATOM 0 HA SER A 22 11.996 6.160 -22.003 1.00 41.43 H new ATOM 0 HB2 SER A 22 12.970 4.228 -20.056 1.00 4.30 H new ATOM 0 HB3 SER A 22 12.495 5.704 -19.240 1.00 4.30 H new ATOM 0 HG SER A 22 10.715 4.244 -19.520 1.00 0.41 H new ATOM 341 N ALA A 23 14.672 7.213 -20.387 1.00 14.51 N ATOM 342 CA ALA A 23 15.353 8.406 -19.898 1.00 74.10 C ATOM 343 C ALA A 23 16.002 9.176 -21.043 1.00 71.42 C ATOM 344 O ALA A 23 16.171 10.393 -20.969 1.00 52.21 O ATOM 345 CB ALA A 23 16.395 8.028 -18.856 1.00 14.55 C ATOM 0 H ALA A 23 15.221 6.356 -20.318 1.00 14.51 H new ATOM 0 HA ALA A 23 14.610 9.055 -19.434 1.00 74.10 H new ATOM 0 HB1 ALA A 23 16.896 8.928 -18.499 1.00 14.55 H new ATOM 0 HB2 ALA A 23 15.908 7.528 -18.019 1.00 14.55 H new ATOM 0 HB3 ALA A 23 17.129 7.357 -19.302 1.00 14.55 H new ATOM 351 N HIS A 24 16.365 8.458 -22.102 1.00 0.04 N ATOM 352 CA HIS A 24 16.997 9.074 -23.263 1.00 1.43 C ATOM 353 C HIS A 24 16.002 9.945 -24.025 1.00 23.42 C ATOM 354 O HIS A 24 16.344 11.031 -24.492 1.00 10.34 O ATOM 355 CB HIS A 24 17.567 8.000 -24.189 1.00 45.34 C ATOM 356 CG HIS A 24 17.364 8.294 -25.644 1.00 13.32 C ATOM 357 ND1 HIS A 24 18.268 9.008 -26.401 1.00 42.12 N ATOM 358 CD2 HIS A 24 16.352 7.965 -26.480 1.00 72.23 C ATOM 359 CE1 HIS A 24 17.821 9.107 -27.640 1.00 73.43 C ATOM 360 NE2 HIS A 24 16.660 8.481 -27.715 1.00 14.42 N ATOM 0 H HIS A 24 16.232 7.450 -22.180 1.00 0.04 H new ATOM 0 HA HIS A 24 17.811 9.707 -22.910 1.00 1.43 H new ATOM 0 HB2 HIS A 24 18.634 7.893 -23.994 1.00 45.34 H new ATOM 0 HB3 HIS A 24 17.102 7.043 -23.952 1.00 45.34 H new ATOM 0 HD2 HIS A 24 15.467 7.402 -26.224 1.00 72.23 H new ATOM 0 HE1 HIS A 24 18.320 9.613 -28.453 1.00 73.43 H new ATOM 0 HE2 HIS A 24 16.086 8.395 -28.554 1.00 14.42 H new ATOM 368 N ARG A 25 14.771 9.459 -24.147 1.00 63.04 N ATOM 369 CA ARG A 25 13.728 10.191 -24.855 1.00 10.51 C ATOM 370 C ARG A 25 13.211 11.352 -24.010 1.00 53.44 C ATOM 371 O ARG A 25 12.884 12.418 -24.534 1.00 43.34 O ATOM 372 CB ARG A 25 12.573 9.255 -25.216 1.00 2.30 C ATOM 373 CG ARG A 25 11.899 8.626 -24.008 1.00 31.11 C ATOM 374 CD ARG A 25 10.659 9.403 -23.595 1.00 35.52 C ATOM 375 NE ARG A 25 9.596 9.308 -24.592 1.00 60.13 N ATOM 376 CZ ARG A 25 8.315 9.537 -24.326 1.00 1.44 C ATOM 377 NH1 ARG A 25 7.940 9.874 -23.099 1.00 73.53 N1+ ATOM 378 NH2 ARG A 25 7.407 9.431 -25.287 1.00 53.20 N ATOM 0 H ARG A 25 14.472 8.562 -23.765 1.00 63.04 H new ATOM 0 HA ARG A 25 14.159 10.594 -25.771 1.00 10.51 H new ATOM 0 HB2 ARG A 25 11.830 9.812 -25.787 1.00 2.30 H new ATOM 0 HB3 ARG A 25 12.947 8.464 -25.866 1.00 2.30 H new ATOM 0 HG2 ARG A 25 11.625 7.596 -24.238 1.00 31.11 H new ATOM 0 HG3 ARG A 25 12.602 8.590 -23.175 1.00 31.11 H new ATOM 0 HD2 ARG A 25 10.295 9.024 -22.640 1.00 35.52 H new ATOM 0 HD3 ARG A 25 10.921 10.450 -23.443 1.00 35.52 H new ATOM 0 HE ARG A 25 9.852 9.052 -25.546 1.00 60.13 H new ATOM 0 HH11 ARG A 25 8.636 9.958 -22.358 1.00 73.53 H new ATOM 0 HH12 ARG A 25 6.956 10.049 -22.897 1.00 73.53 H new ATOM 0 HH21 ARG A 25 7.692 9.173 -26.232 1.00 53.20 H new ATOM 0 HH22 ARG A 25 6.424 9.607 -25.081 1.00 53.20 H new ATOM 392 N LEU A 26 13.138 11.138 -22.701 1.00 40.54 N ATOM 393 CA LEU A 26 12.661 12.167 -21.783 1.00 71.14 C ATOM 394 C LEU A 26 13.736 13.221 -21.540 1.00 40.34 C ATOM 395 O LEU A 26 13.436 14.349 -21.151 1.00 2.42 O ATOM 396 CB LEU A 26 12.239 11.537 -20.455 1.00 21.31 C ATOM 397 CG LEU A 26 10.973 12.106 -19.814 1.00 3.54 C ATOM 398 CD1 LEU A 26 10.749 11.495 -18.440 1.00 22.45 C ATOM 399 CD2 LEU A 26 11.061 13.623 -19.717 1.00 34.44 C ATOM 0 H LEU A 26 13.403 10.262 -22.251 1.00 40.54 H new ATOM 0 HA LEU A 26 11.798 12.653 -22.238 1.00 71.14 H new ATOM 0 HB2 LEU A 26 12.093 10.468 -20.613 1.00 21.31 H new ATOM 0 HB3 LEU A 26 13.061 11.645 -19.747 1.00 21.31 H new ATOM 0 HG LEU A 26 10.122 11.850 -20.445 1.00 3.54 H new ATOM 0 HD11 LEU A 26 9.843 11.912 -18.000 1.00 22.45 H new ATOM 0 HD12 LEU A 26 10.642 10.415 -18.535 1.00 22.45 H new ATOM 0 HD13 LEU A 26 11.601 11.720 -17.799 1.00 22.45 H new ATOM 0 HD21 LEU A 26 10.152 14.012 -19.258 1.00 34.44 H new ATOM 0 HD22 LEU A 26 11.921 13.899 -19.108 1.00 34.44 H new ATOM 0 HD23 LEU A 26 11.173 14.046 -20.716 1.00 34.44 H new ATOM 411 N ALA A 27 14.989 12.846 -21.775 1.00 41.13 N ATOM 412 CA ALA A 27 16.108 13.760 -21.586 1.00 5.41 C ATOM 413 C ALA A 27 16.459 14.476 -22.886 1.00 63.52 C ATOM 414 O ALA A 27 16.668 15.689 -22.903 1.00 22.34 O ATOM 415 CB ALA A 27 17.319 13.009 -21.051 1.00 52.23 C ATOM 0 H ALA A 27 15.254 11.915 -22.097 1.00 41.13 H new ATOM 0 HA ALA A 27 15.810 14.513 -20.857 1.00 5.41 H new ATOM 0 HB1 ALA A 27 18.147 13.704 -20.915 1.00 52.23 H new ATOM 0 HB2 ALA A 27 17.069 12.550 -20.094 1.00 52.23 H new ATOM 0 HB3 ALA A 27 17.609 12.234 -21.760 1.00 52.23 H new ATOM 421 N VAL A 28 16.523 13.716 -23.975 1.00 43.03 N ATOM 422 CA VAL A 28 16.850 14.277 -25.281 1.00 3.33 C ATOM 423 C VAL A 28 15.942 15.455 -25.616 1.00 33.32 C ATOM 424 O VAL A 28 16.355 16.399 -26.289 1.00 2.24 O ATOM 425 CB VAL A 28 16.731 13.218 -26.393 1.00 2.33 C ATOM 426 CG1 VAL A 28 15.285 12.778 -26.559 1.00 13.42 C ATOM 427 CG2 VAL A 28 17.287 13.757 -27.702 1.00 61.14 C ATOM 0 H VAL A 28 16.353 12.710 -23.979 1.00 43.03 H new ATOM 0 HA VAL A 28 17.883 14.622 -25.228 1.00 3.33 H new ATOM 0 HB VAL A 28 17.319 12.347 -26.106 1.00 2.33 H new ATOM 0 HG11 VAL A 28 15.221 12.030 -27.349 1.00 13.42 H new ATOM 0 HG12 VAL A 28 14.925 12.350 -25.623 1.00 13.42 H new ATOM 0 HG13 VAL A 28 14.671 13.639 -26.824 1.00 13.42 H new ATOM 0 HG21 VAL A 28 17.195 12.996 -28.477 1.00 61.14 H new ATOM 0 HG22 VAL A 28 16.727 14.645 -27.997 1.00 61.14 H new ATOM 0 HG23 VAL A 28 18.337 14.017 -27.571 1.00 61.14 H new ATOM 437 N ARG A 29 14.702 15.392 -25.142 1.00 33.12 N ATOM 438 CA ARG A 29 13.733 16.452 -25.393 1.00 1.22 C ATOM 439 C ARG A 29 14.140 17.740 -24.682 1.00 61.23 C ATOM 440 O ARG A 29 13.969 18.836 -25.216 1.00 1.25 O ATOM 441 CB ARG A 29 12.340 16.020 -24.930 1.00 45.01 C ATOM 442 CG ARG A 29 12.280 15.633 -23.461 1.00 55.24 C ATOM 443 CD ARG A 29 10.844 15.482 -22.984 1.00 54.23 C ATOM 444 NE ARG A 29 10.261 14.208 -23.397 1.00 11.04 N ATOM 445 CZ ARG A 29 8.965 13.931 -23.311 1.00 74.13 C ATOM 446 NH1 ARG A 29 8.120 14.834 -22.832 1.00 24.33 N1+ ATOM 447 NH2 ARG A 29 8.510 12.749 -23.707 1.00 23.41 N ATOM 0 H ARG A 29 14.345 14.618 -24.582 1.00 33.12 H new ATOM 0 HA ARG A 29 13.709 16.641 -26.466 1.00 1.22 H new ATOM 0 HB2 ARG A 29 11.637 16.833 -25.112 1.00 45.01 H new ATOM 0 HB3 ARG A 29 12.012 15.174 -25.534 1.00 45.01 H new ATOM 0 HG2 ARG A 29 12.816 14.696 -23.308 1.00 55.24 H new ATOM 0 HG3 ARG A 29 12.786 16.391 -22.863 1.00 55.24 H new ATOM 0 HD2 ARG A 29 10.813 15.559 -21.897 1.00 54.23 H new ATOM 0 HD3 ARG A 29 10.243 16.301 -23.379 1.00 54.23 H new ATOM 0 HE ARG A 29 10.883 13.492 -23.772 1.00 11.04 H new ATOM 0 HH11 ARG A 29 8.465 15.745 -22.528 1.00 24.33 H new ATOM 0 HH12 ARG A 29 7.125 14.618 -22.767 1.00 24.33 H new ATOM 0 HH21 ARG A 29 9.156 12.052 -24.078 1.00 23.41 H new ATOM 0 HH22 ARG A 29 7.514 12.537 -23.640 1.00 23.41 H new ATOM 461 N PHE A 30 14.679 17.599 -23.476 1.00 31.33 N ATOM 462 CA PHE A 30 15.109 18.750 -22.691 1.00 44.23 C ATOM 463 C PHE A 30 16.511 19.194 -23.101 1.00 32.14 C ATOM 464 O PHE A 30 16.884 20.354 -22.925 1.00 10.32 O ATOM 465 CB PHE A 30 15.084 18.415 -21.198 1.00 52.45 C ATOM 466 CG PHE A 30 13.759 17.891 -20.724 1.00 54.14 C ATOM 467 CD1 PHE A 30 13.695 16.926 -19.733 1.00 22.34 C ATOM 468 CD2 PHE A 30 12.576 18.363 -21.271 1.00 1.30 C ATOM 469 CE1 PHE A 30 12.477 16.441 -19.294 1.00 3.33 C ATOM 470 CE2 PHE A 30 11.355 17.883 -20.836 1.00 4.02 C ATOM 471 CZ PHE A 30 11.306 16.920 -19.847 1.00 30.01 C ATOM 0 H PHE A 30 14.829 16.699 -23.021 1.00 31.33 H new ATOM 0 HA PHE A 30 14.416 19.569 -22.884 1.00 44.23 H new ATOM 0 HB2 PHE A 30 15.855 17.674 -20.987 1.00 52.45 H new ATOM 0 HB3 PHE A 30 15.337 19.309 -20.629 1.00 52.45 H new ATOM 0 HD1 PHE A 30 14.608 16.547 -19.298 1.00 22.34 H new ATOM 0 HD2 PHE A 30 12.609 19.114 -22.046 1.00 1.30 H new ATOM 0 HE1 PHE A 30 12.442 15.689 -18.520 1.00 3.33 H new ATOM 0 HE2 PHE A 30 10.440 18.260 -21.269 1.00 4.02 H new ATOM 0 HZ PHE A 30 10.353 16.542 -19.507 1.00 30.01 H new