USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 13 TYR OH : rot -103:sc= 0.461 USER MOD Set 1.2: A 17 GLN : amide:sc= -4.85! X(o=-4.4!,f=-4) USER MOD Set 2.1: A 1 HIS : no HD1:sc= -1.59 X(o=-0.11,f=-0.5) USER MOD Set 2.2: A 1 HIS N :NH3+ 135:sc= 1.23! (180deg=0.981) USER MOD Set 2.3: A 7 THR OG1 : rot -122:sc= -0.167! USER MOD Set 2.4: A 8 SER OG : rot -110:sc= 0.414 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -173:sc= 0.31 USER MOD Single : A 20 LYS NZ :NH3+ -125:sc= 0.104 (180deg=-2.01!) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= 1.29 (180deg=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.192 -0.219 6.476 1.00 0.00 N ATOM 2 CA HIS A 1 -15.379 -0.137 5.571 1.00 0.00 C ATOM 3 C HIS A 1 -16.421 -1.295 5.635 1.00 0.00 C ATOM 4 O HIS A 1 -17.592 -1.011 5.732 1.00 0.00 O ATOM 5 CB HIS A 1 -14.890 -0.009 4.107 1.00 0.00 C ATOM 6 CG HIS A 1 -14.218 1.336 3.865 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.871 1.738 2.693 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.833 2.367 4.703 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.320 2.910 2.772 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.277 3.336 4.007 1.00 0.00 N ATOM 0 H1 HIS A 1 -13.332 0.021 5.943 1.00 0.00 H new ATOM 0 H2 HIS A 1 -14.309 0.450 7.264 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.108 -1.185 6.852 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.919 0.737 5.936 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -14.190 -0.814 3.883 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -15.735 -0.124 3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -13.969 2.376 5.774 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.944 3.464 1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.899 4.218 4.353 1.00 0.00 H new ATOM 20 N ALA A 2 -16.017 -2.533 5.581 1.00 0.00 N ATOM 21 CA ALA A 2 -16.998 -3.691 5.634 1.00 0.00 C ATOM 22 C ALA A 2 -16.917 -4.431 6.997 1.00 0.00 C ATOM 23 O ALA A 2 -17.890 -4.800 7.616 1.00 0.00 O ATOM 24 CB ALA A 2 -16.641 -4.622 4.444 1.00 0.00 C ATOM 0 H ALA A 2 -15.039 -2.811 5.501 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.028 -3.343 5.549 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.319 -5.476 4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.738 -4.071 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.615 -4.974 4.553 1.00 0.00 H new ATOM 30 N GLU A 3 -15.697 -4.594 7.378 1.00 0.00 N ATOM 31 CA GLU A 3 -15.245 -5.259 8.635 1.00 0.00 C ATOM 32 C GLU A 3 -15.130 -4.262 9.840 1.00 0.00 C ATOM 33 O GLU A 3 -15.109 -4.637 10.997 1.00 0.00 O ATOM 34 CB GLU A 3 -13.904 -5.907 8.234 1.00 0.00 C ATOM 35 CG GLU A 3 -12.759 -4.815 7.999 1.00 0.00 C ATOM 36 CD GLU A 3 -12.949 -3.713 6.950 1.00 0.00 C ATOM 37 OE1 GLU A 3 -13.766 -2.834 7.119 1.00 0.00 O ATOM 38 OE2 GLU A 3 -12.271 -3.696 5.956 1.00 0.00 O ATOM 0 H GLU A 3 -14.914 -4.261 6.816 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.957 -5.995 9.007 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.589 -6.601 9.013 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.041 -6.491 7.324 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.580 -4.324 8.955 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.847 -5.353 7.741 1.00 0.00 H new ATOM 45 N GLY A 4 -15.065 -2.997 9.511 1.00 0.00 N ATOM 46 CA GLY A 4 -14.952 -1.871 10.522 1.00 0.00 C ATOM 47 C GLY A 4 -14.172 -0.625 10.050 1.00 0.00 C ATOM 48 O GLY A 4 -14.165 -0.276 8.883 1.00 0.00 O ATOM 0 H GLY A 4 -15.086 -2.674 8.544 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.957 -1.561 10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.471 -2.260 11.420 1.00 0.00 H new ATOM 52 N THR A 5 -13.533 0.026 10.977 1.00 0.00 N ATOM 53 CA THR A 5 -12.714 1.278 10.685 1.00 0.00 C ATOM 54 C THR A 5 -11.205 1.023 10.826 1.00 0.00 C ATOM 55 O THR A 5 -10.819 0.035 11.412 1.00 0.00 O ATOM 56 CB THR A 5 -13.186 2.371 11.659 1.00 0.00 C ATOM 57 OG1 THR A 5 -14.509 2.609 11.212 1.00 0.00 O ATOM 58 CG2 THR A 5 -12.573 3.730 11.419 1.00 0.00 C ATOM 0 H THR A 5 -13.532 -0.250 11.959 1.00 0.00 H new ATOM 0 HA THR A 5 -12.869 1.590 9.652 1.00 0.00 H new ATOM 0 HB THR A 5 -12.983 2.042 12.678 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.923 3.301 11.769 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.962 4.439 12.150 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.490 3.663 11.519 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.825 4.070 10.415 1.00 0.00 H new ATOM 66 N PHE A 6 -10.382 1.896 10.311 1.00 0.00 N ATOM 67 CA PHE A 6 -8.876 1.739 10.380 1.00 0.00 C ATOM 68 C PHE A 6 -8.434 0.455 9.587 1.00 0.00 C ATOM 69 O PHE A 6 -7.488 -0.237 9.904 1.00 0.00 O ATOM 70 CB PHE A 6 -8.483 1.656 11.893 1.00 0.00 C ATOM 71 CG PHE A 6 -7.014 2.052 12.107 1.00 0.00 C ATOM 72 CD1 PHE A 6 -6.674 3.374 12.301 1.00 0.00 C ATOM 73 CD2 PHE A 6 -6.016 1.104 12.105 1.00 0.00 C ATOM 74 CE1 PHE A 6 -5.357 3.744 12.493 1.00 0.00 C ATOM 75 CE2 PHE A 6 -4.698 1.466 12.295 1.00 0.00 C ATOM 76 CZ PHE A 6 -4.366 2.788 12.491 1.00 0.00 C ATOM 0 H PHE A 6 -10.688 2.741 9.828 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.366 2.585 9.920 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.128 2.313 12.476 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.646 0.642 12.259 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.446 4.129 12.303 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.267 0.065 11.953 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.105 4.783 12.645 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.926 0.711 12.290 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.335 3.073 12.642 1.00 0.00 H new ATOM 86 N THR A 7 -9.161 0.169 8.538 1.00 0.00 N ATOM 87 CA THR A 7 -8.874 -1.044 7.655 1.00 0.00 C ATOM 88 C THR A 7 -8.601 -0.655 6.199 1.00 0.00 C ATOM 89 O THR A 7 -7.524 -0.833 5.684 1.00 0.00 O ATOM 90 CB THR A 7 -10.091 -2.018 7.705 1.00 0.00 C ATOM 91 OG1 THR A 7 -11.203 -1.326 7.145 1.00 0.00 O ATOM 92 CG2 THR A 7 -10.626 -2.144 9.108 1.00 0.00 C ATOM 0 H THR A 7 -9.961 0.725 8.236 1.00 0.00 H new ATOM 0 HA THR A 7 -7.976 -1.525 8.042 1.00 0.00 H new ATOM 0 HB THR A 7 -9.768 -2.952 7.245 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.930 -1.289 7.801 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.474 -2.829 9.114 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.844 -2.529 9.762 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.948 -1.165 9.464 1.00 0.00 H new ATOM 100 N SER A 8 -9.620 -0.124 5.598 1.00 0.00 N ATOM 101 CA SER A 8 -9.709 0.390 4.171 1.00 0.00 C ATOM 102 C SER A 8 -9.426 1.879 4.316 1.00 0.00 C ATOM 103 O SER A 8 -8.960 2.565 3.430 1.00 0.00 O ATOM 104 CB SER A 8 -11.137 0.115 3.617 1.00 0.00 C ATOM 105 OG SER A 8 -11.943 -0.234 4.757 1.00 0.00 O ATOM 0 H SER A 8 -10.507 -0.007 6.088 1.00 0.00 H new ATOM 0 HA SER A 8 -9.018 -0.085 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.536 0.995 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.123 -0.694 2.886 1.00 0.00 H new ATOM 0 HG SER A 8 -12.174 -1.185 4.715 1.00 0.00 H new ATOM 111 N ASP A 9 -9.741 2.291 5.501 1.00 0.00 N ATOM 112 CA ASP A 9 -9.573 3.660 5.999 1.00 0.00 C ATOM 113 C ASP A 9 -7.998 3.751 6.087 1.00 0.00 C ATOM 114 O ASP A 9 -7.298 2.822 5.709 1.00 0.00 O ATOM 115 CB ASP A 9 -10.371 3.587 7.312 1.00 0.00 C ATOM 116 CG ASP A 9 -10.180 4.758 8.229 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.646 5.757 7.810 1.00 0.00 O ATOM 118 OD2 ASP A 9 -10.614 4.518 9.331 1.00 0.00 O ATOM 0 H ASP A 9 -10.145 1.667 6.200 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.919 4.540 5.456 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.431 3.500 7.072 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.088 2.678 7.843 1.00 0.00 H new ATOM 123 N VAL A 10 -7.424 4.808 6.565 1.00 0.00 N ATOM 124 CA VAL A 10 -5.915 4.883 6.640 1.00 0.00 C ATOM 125 C VAL A 10 -5.202 4.395 5.326 1.00 0.00 C ATOM 126 O VAL A 10 -4.048 4.015 5.333 1.00 0.00 O ATOM 127 CB VAL A 10 -5.515 4.037 7.906 1.00 0.00 C ATOM 128 CG1 VAL A 10 -4.031 4.268 8.288 1.00 0.00 C ATOM 129 CG2 VAL A 10 -6.314 4.547 9.116 1.00 0.00 C ATOM 0 H VAL A 10 -7.917 5.631 6.911 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.581 5.916 6.733 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.704 2.990 7.670 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.784 3.671 9.166 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.391 3.973 7.456 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.873 5.323 8.511 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.045 3.968 10.000 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.084 5.599 9.287 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.381 4.436 8.920 1.00 0.00 H new ATOM 139 N SER A 11 -5.920 4.394 4.222 1.00 0.00 N ATOM 140 CA SER A 11 -5.372 3.960 2.874 1.00 0.00 C ATOM 141 C SER A 11 -5.191 2.466 2.922 1.00 0.00 C ATOM 142 O SER A 11 -4.123 1.982 2.636 1.00 0.00 O ATOM 143 CB SER A 11 -4.011 4.677 2.581 1.00 0.00 C ATOM 144 OG SER A 11 -4.401 6.049 2.542 1.00 0.00 O ATOM 0 H SER A 11 -6.897 4.685 4.192 1.00 0.00 H new ATOM 0 HA SER A 11 -6.059 4.232 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.273 4.485 3.359 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.572 4.350 1.638 1.00 0.00 H new ATOM 0 HG SER A 11 -3.616 6.607 2.363 1.00 0.00 H new ATOM 150 N SER A 12 -6.229 1.746 3.272 1.00 0.00 N ATOM 151 CA SER A 12 -6.107 0.228 3.375 1.00 0.00 C ATOM 152 C SER A 12 -4.984 0.109 4.424 1.00 0.00 C ATOM 153 O SER A 12 -4.145 -0.771 4.420 1.00 0.00 O ATOM 154 CB SER A 12 -5.652 -0.404 2.042 1.00 0.00 C ATOM 155 OG SER A 12 -6.717 -0.131 1.136 1.00 0.00 O ATOM 0 H SER A 12 -7.151 2.123 3.491 1.00 0.00 H new ATOM 0 HA SER A 12 -7.042 -0.275 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.715 0.032 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.485 -1.476 2.147 1.00 0.00 H new ATOM 0 HG SER A 12 -6.555 -0.599 0.290 1.00 0.00 H new ATOM 161 N TYR A 13 -5.028 1.051 5.353 1.00 0.00 N ATOM 162 CA TYR A 13 -4.005 1.157 6.448 1.00 0.00 C ATOM 163 C TYR A 13 -2.658 0.974 5.696 1.00 0.00 C ATOM 164 O TYR A 13 -1.749 0.218 5.992 1.00 0.00 O ATOM 165 CB TYR A 13 -4.399 0.083 7.470 1.00 0.00 C ATOM 166 CG TYR A 13 -3.296 -0.246 8.490 1.00 0.00 C ATOM 167 CD1 TYR A 13 -2.363 0.675 8.935 1.00 0.00 C ATOM 168 CD2 TYR A 13 -3.254 -1.526 8.990 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.412 0.296 9.870 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.303 -1.894 9.921 1.00 0.00 C ATOM 171 CZ TYR A 13 -1.383 -0.982 10.359 1.00 0.00 C ATOM 172 OH TYR A 13 -0.427 -1.365 11.263 1.00 0.00 O ATOM 0 H TYR A 13 -5.753 1.767 5.393 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.931 2.083 7.018 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.288 0.415 8.006 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.670 -0.828 6.937 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.376 1.686 8.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.975 -2.254 8.650 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.686 1.017 10.216 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.286 -2.904 10.304 1.00 0.00 H new ATOM 0 HH TYR A 13 0.265 -1.888 10.806 1.00 0.00 H new ATOM 182 N LEU A 14 -2.665 1.794 4.670 1.00 0.00 N ATOM 183 CA LEU A 14 -1.579 1.957 3.654 1.00 0.00 C ATOM 184 C LEU A 14 -1.237 0.528 3.143 1.00 0.00 C ATOM 185 O LEU A 14 -0.123 0.055 3.115 1.00 0.00 O ATOM 186 CB LEU A 14 -0.610 2.721 4.481 1.00 0.00 C ATOM 187 CG LEU A 14 0.546 3.370 3.745 1.00 0.00 C ATOM 188 CD1 LEU A 14 1.219 2.515 2.673 1.00 0.00 C ATOM 189 CD2 LEU A 14 0.113 4.695 3.119 1.00 0.00 C ATOM 0 H LEU A 14 -3.457 2.410 4.487 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.730 2.488 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.156 3.500 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.200 2.048 5.234 1.00 0.00 H new ATOM 0 HG LEU A 14 1.296 3.520 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.030 3.080 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.620 1.609 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.488 2.245 1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.958 5.144 2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.698 4.516 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.230 5.372 3.901 1.00 0.00 H new ATOM 201 N GLU A 15 -2.313 -0.082 2.727 1.00 0.00 N ATOM 202 CA GLU A 15 -2.400 -1.480 2.176 1.00 0.00 C ATOM 203 C GLU A 15 -1.365 -2.366 2.901 1.00 0.00 C ATOM 204 O GLU A 15 -0.378 -2.894 2.416 1.00 0.00 O ATOM 205 CB GLU A 15 -2.203 -1.299 0.659 1.00 0.00 C ATOM 206 CG GLU A 15 -2.858 -2.503 -0.124 1.00 0.00 C ATOM 207 CD GLU A 15 -4.354 -2.623 0.166 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.104 -1.906 -0.473 1.00 0.00 O ATOM 209 OE2 GLU A 15 -4.660 -3.423 1.027 1.00 0.00 O ATOM 0 H GLU A 15 -3.224 0.377 2.749 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.344 -2.000 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.651 -0.359 0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.139 -1.241 0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.705 -2.366 -1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.359 -3.431 0.153 1.00 0.00 H new ATOM 216 N GLY A 16 -1.690 -2.465 4.169 1.00 0.00 N ATOM 217 CA GLY A 16 -0.857 -3.265 5.150 1.00 0.00 C ATOM 218 C GLY A 16 0.521 -2.609 5.146 1.00 0.00 C ATOM 219 O GLY A 16 1.551 -3.253 5.071 1.00 0.00 O ATOM 0 H GLY A 16 -2.510 -2.020 4.581 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.298 -3.245 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.794 -4.311 4.850 1.00 0.00 H new ATOM 223 N GLN A 17 0.456 -1.307 5.250 1.00 0.00 N ATOM 224 CA GLN A 17 1.644 -0.392 5.254 1.00 0.00 C ATOM 225 C GLN A 17 2.802 -1.005 4.439 1.00 0.00 C ATOM 226 O GLN A 17 3.883 -1.312 4.902 1.00 0.00 O ATOM 227 CB GLN A 17 1.991 -0.094 6.747 1.00 0.00 C ATOM 228 CG GLN A 17 2.176 -1.366 7.602 1.00 0.00 C ATOM 229 CD GLN A 17 0.903 -1.930 8.212 1.00 0.00 C ATOM 230 OE1 GLN A 17 0.959 -2.746 9.106 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.271 -1.584 7.820 1.00 0.00 N ATOM 0 H GLN A 17 -0.430 -0.809 5.338 1.00 0.00 H new ATOM 0 HA GLN A 17 1.434 0.557 4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.905 0.498 6.788 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.198 0.514 7.182 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.635 -2.137 6.982 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.877 -1.144 8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.378 -0.900 7.070 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.096 -1.993 8.258 1.00 0.00 H new ATOM 240 N ALA A 18 2.420 -1.127 3.190 1.00 0.00 N ATOM 241 CA ALA A 18 3.241 -1.687 2.066 1.00 0.00 C ATOM 242 C ALA A 18 4.180 -2.823 2.544 1.00 0.00 C ATOM 243 O ALA A 18 5.393 -2.812 2.420 1.00 0.00 O ATOM 244 CB ALA A 18 3.981 -0.477 1.485 1.00 0.00 C ATOM 0 H ALA A 18 1.492 -0.835 2.883 1.00 0.00 H new ATOM 0 HA ALA A 18 2.632 -2.170 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.608 -0.799 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.257 0.257 1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.605 -0.027 2.257 1.00 0.00 H new ATOM 250 N ALA A 19 3.501 -3.793 3.089 1.00 0.00 N ATOM 251 CA ALA A 19 4.157 -5.015 3.640 1.00 0.00 C ATOM 252 C ALA A 19 5.294 -4.602 4.612 1.00 0.00 C ATOM 253 O ALA A 19 6.401 -5.088 4.558 1.00 0.00 O ATOM 254 CB ALA A 19 4.659 -5.833 2.412 1.00 0.00 C ATOM 0 H ALA A 19 2.485 -3.790 3.179 1.00 0.00 H new ATOM 0 HA ALA A 19 3.477 -5.634 4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.150 -6.743 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.812 -6.096 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.367 -5.233 1.840 1.00 0.00 H new ATOM 260 N LYS A 20 4.938 -3.695 5.479 1.00 0.00 N ATOM 261 CA LYS A 20 5.827 -3.109 6.539 1.00 0.00 C ATOM 262 C LYS A 20 7.337 -3.515 6.522 1.00 0.00 C ATOM 263 O LYS A 20 8.176 -2.716 6.146 1.00 0.00 O ATOM 264 CB LYS A 20 5.007 -3.500 7.750 1.00 0.00 C ATOM 265 CG LYS A 20 5.643 -3.224 9.099 1.00 0.00 C ATOM 266 CD LYS A 20 4.476 -3.369 10.130 1.00 0.00 C ATOM 267 CE LYS A 20 3.817 -4.768 10.164 1.00 0.00 C ATOM 268 NZ LYS A 20 4.845 -5.738 10.624 1.00 0.00 N ATOM 0 H LYS A 20 3.995 -3.306 5.498 1.00 0.00 H new ATOM 0 HA LYS A 20 6.024 -2.041 6.441 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.054 -2.973 7.705 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.785 -4.565 7.686 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.446 -3.930 9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.079 -2.226 9.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.857 -3.137 11.125 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.711 -2.627 9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.959 -4.771 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.448 -5.041 9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.934 -6.506 9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.760 -5.253 10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.561 -6.135 11.542 1.00 0.00 H new ATOM 282 N GLU A 21 7.649 -4.712 6.922 1.00 0.00 N ATOM 283 CA GLU A 21 9.068 -5.232 6.941 1.00 0.00 C ATOM 284 C GLU A 21 9.862 -4.797 5.658 1.00 0.00 C ATOM 285 O GLU A 21 11.055 -4.552 5.646 1.00 0.00 O ATOM 286 CB GLU A 21 8.936 -6.774 7.082 1.00 0.00 C ATOM 287 CG GLU A 21 8.538 -7.184 8.561 1.00 0.00 C ATOM 288 CD GLU A 21 7.282 -6.545 9.108 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.245 -6.619 8.476 1.00 0.00 O ATOM 290 OE2 GLU A 21 7.356 -5.978 10.178 1.00 0.00 O ATOM 0 H GLU A 21 6.960 -5.388 7.252 1.00 0.00 H new ATOM 0 HA GLU A 21 9.647 -4.817 7.766 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.183 -7.142 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.880 -7.248 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.417 -8.267 8.597 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.367 -6.934 9.222 1.00 0.00 H new ATOM 297 N PHE A 22 9.121 -4.702 4.590 1.00 0.00 N ATOM 298 CA PHE A 22 9.605 -4.309 3.234 1.00 0.00 C ATOM 299 C PHE A 22 9.453 -2.788 3.104 1.00 0.00 C ATOM 300 O PHE A 22 10.421 -2.158 2.731 1.00 0.00 O ATOM 301 CB PHE A 22 8.741 -5.096 2.220 1.00 0.00 C ATOM 302 CG PHE A 22 8.997 -4.632 0.779 1.00 0.00 C ATOM 303 CD1 PHE A 22 8.261 -3.598 0.238 1.00 0.00 C ATOM 304 CD2 PHE A 22 9.962 -5.239 0.005 1.00 0.00 C ATOM 305 CE1 PHE A 22 8.488 -3.179 -1.057 1.00 0.00 C ATOM 306 CE2 PHE A 22 10.192 -4.824 -1.290 1.00 0.00 C ATOM 307 CZ PHE A 22 9.454 -3.792 -1.823 1.00 0.00 C ATOM 0 H PHE A 22 8.120 -4.897 4.608 1.00 0.00 H new ATOM 0 HA PHE A 22 10.654 -4.544 3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.959 -6.161 2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.686 -4.967 2.462 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.501 -3.113 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.545 -6.049 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.907 -2.368 -1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.951 -5.309 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.632 -3.465 -2.837 1.00 0.00 H new ATOM 317 N ILE A 23 8.311 -2.194 3.385 1.00 0.00 N ATOM 318 CA ILE A 23 8.239 -0.684 3.243 1.00 0.00 C ATOM 319 C ILE A 23 9.515 -0.081 3.896 1.00 0.00 C ATOM 320 O ILE A 23 10.172 0.807 3.383 1.00 0.00 O ATOM 321 CB ILE A 23 6.921 -0.132 3.930 1.00 0.00 C ATOM 322 CG1 ILE A 23 6.466 1.186 3.208 1.00 0.00 C ATOM 323 CG2 ILE A 23 7.080 0.205 5.438 1.00 0.00 C ATOM 324 CD1 ILE A 23 7.501 2.341 3.264 1.00 0.00 C ATOM 0 H ILE A 23 7.457 -2.658 3.694 1.00 0.00 H new ATOM 0 HA ILE A 23 8.198 -0.397 2.192 1.00 0.00 H new ATOM 0 HB ILE A 23 6.190 -0.936 3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.251 0.958 2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.534 1.528 3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.133 0.576 5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.371 -0.693 5.983 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.848 0.969 5.561 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.104 3.211 2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.699 2.602 4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.428 2.023 2.787 1.00 0.00 H new ATOM 336 N ALA A 24 9.841 -0.609 5.049 1.00 0.00 N ATOM 337 CA ALA A 24 11.052 -0.161 5.810 1.00 0.00 C ATOM 338 C ALA A 24 12.243 -0.068 4.802 1.00 0.00 C ATOM 339 O ALA A 24 12.920 0.937 4.685 1.00 0.00 O ATOM 340 CB ALA A 24 11.264 -1.218 6.919 1.00 0.00 C ATOM 0 H ALA A 24 9.308 -1.348 5.506 1.00 0.00 H new ATOM 0 HA ALA A 24 10.955 0.821 6.273 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.137 -0.950 7.515 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.384 -1.254 7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.421 -2.196 6.464 1.00 0.00 H new ATOM 346 N TRP A 25 12.421 -1.157 4.103 1.00 0.00 N ATOM 347 CA TRP A 25 13.496 -1.316 3.066 1.00 0.00 C ATOM 348 C TRP A 25 13.558 -0.108 2.083 1.00 0.00 C ATOM 349 O TRP A 25 14.595 0.197 1.536 1.00 0.00 O ATOM 350 CB TRP A 25 13.217 -2.641 2.303 1.00 0.00 C ATOM 351 CG TRP A 25 14.475 -3.046 1.520 1.00 0.00 C ATOM 352 CD1 TRP A 25 15.556 -3.642 2.084 1.00 0.00 C ATOM 353 CD2 TRP A 25 14.701 -2.867 0.202 1.00 0.00 C ATOM 354 NE1 TRP A 25 16.384 -3.789 1.060 1.00 0.00 N ATOM 355 CE2 TRP A 25 15.962 -3.353 -0.114 1.00 0.00 C ATOM 356 CE3 TRP A 25 13.904 -2.309 -0.794 1.00 0.00 C ATOM 357 CZ2 TRP A 25 16.435 -3.285 -1.417 1.00 0.00 C ATOM 358 CZ3 TRP A 25 14.371 -2.236 -2.106 1.00 0.00 C ATOM 359 CH2 TRP A 25 15.640 -2.724 -2.420 1.00 0.00 C ATOM 0 H TRP A 25 11.837 -1.986 4.212 1.00 0.00 H new ATOM 0 HA TRP A 25 14.469 -1.348 3.556 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.942 -3.428 3.005 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.376 -2.513 1.622 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.705 -3.927 3.115 1.00 0.00 H new ATOM 0 HE1 TRP A 25 17.303 -4.218 1.172 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.922 -1.932 -0.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 17.417 -3.666 -1.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.752 -1.803 -2.877 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.006 -2.668 -3.434 1.00 0.00 H new ATOM 370 N LEU A 26 12.443 0.537 1.886 1.00 0.00 N ATOM 371 CA LEU A 26 12.323 1.731 0.969 1.00 0.00 C ATOM 372 C LEU A 26 12.495 3.106 1.670 1.00 0.00 C ATOM 373 O LEU A 26 12.801 4.088 1.028 1.00 0.00 O ATOM 374 CB LEU A 26 10.921 1.697 0.267 1.00 0.00 C ATOM 375 CG LEU A 26 10.712 0.552 -0.752 1.00 0.00 C ATOM 376 CD1 LEU A 26 11.868 0.473 -1.746 1.00 0.00 C ATOM 377 CD2 LEU A 26 10.576 -0.779 -0.039 1.00 0.00 C ATOM 0 H LEU A 26 11.566 0.281 2.339 1.00 0.00 H new ATOM 0 HA LEU A 26 13.144 1.646 0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.152 1.621 1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.767 2.647 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 26 9.794 0.769 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.690 -0.342 -2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.943 1.413 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.799 0.291 -1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.430 -1.572 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.481 -0.978 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.719 -0.745 0.634 1.00 0.00 H new ATOM 389 N VAL A 27 12.302 3.151 2.957 1.00 0.00 N ATOM 390 CA VAL A 27 12.444 4.451 3.727 1.00 0.00 C ATOM 391 C VAL A 27 13.725 4.536 4.577 1.00 0.00 C ATOM 392 O VAL A 27 14.265 5.601 4.820 1.00 0.00 O ATOM 393 CB VAL A 27 11.192 4.631 4.640 1.00 0.00 C ATOM 394 CG1 VAL A 27 9.949 4.721 3.751 1.00 0.00 C ATOM 395 CG2 VAL A 27 10.993 3.420 5.561 1.00 0.00 C ATOM 0 H VAL A 27 12.049 2.344 3.527 1.00 0.00 H new ATOM 0 HA VAL A 27 12.519 5.252 2.992 1.00 0.00 H new ATOM 0 HB VAL A 27 11.340 5.529 5.240 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.064 4.847 4.375 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.044 5.574 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.853 3.806 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.112 3.577 6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.855 2.523 4.958 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.870 3.298 6.197 1.00 0.00 H new ATOM 405 N LYS A 28 14.173 3.414 5.052 1.00 0.00 N ATOM 406 CA LYS A 28 15.418 3.331 5.887 1.00 0.00 C ATOM 407 C LYS A 28 16.255 2.088 5.487 1.00 0.00 C ATOM 408 O LYS A 28 16.969 1.500 6.270 1.00 0.00 O ATOM 409 CB LYS A 28 14.960 3.306 7.385 1.00 0.00 C ATOM 410 CG LYS A 28 14.408 4.707 7.806 1.00 0.00 C ATOM 411 CD LYS A 28 15.603 5.730 7.873 1.00 0.00 C ATOM 412 CE LYS A 28 15.130 7.172 8.038 1.00 0.00 C ATOM 413 NZ LYS A 28 14.540 7.592 6.724 1.00 0.00 N ATOM 0 H LYS A 28 13.718 2.515 4.895 1.00 0.00 H new ATOM 0 HA LYS A 28 16.072 4.188 5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.190 2.547 7.525 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.799 3.031 8.024 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.660 5.048 7.090 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.914 4.641 8.775 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.255 5.468 8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.198 5.648 6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.390 7.247 8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.961 7.822 8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.096 8.377 6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.557 6.789 6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.557 7.901 6.868 1.00 0.00 H new ATOM 427 N GLY A 29 16.105 1.743 4.237 1.00 0.00 N ATOM 428 CA GLY A 29 16.825 0.568 3.614 1.00 0.00 C ATOM 429 C GLY A 29 17.447 0.935 2.263 1.00 0.00 C ATOM 430 O GLY A 29 17.916 0.063 1.548 1.00 0.00 O ATOM 0 H GLY A 29 15.492 2.239 3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.605 0.219 4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 29 16.126 -0.258 3.480 1.00 0.00 H new ATOM 434 N ARG A 30 17.408 2.206 1.989 1.00 0.00 N ATOM 435 CA ARG A 30 17.947 2.828 0.737 1.00 0.00 C ATOM 436 C ARG A 30 19.019 3.867 1.108 1.00 0.00 C ATOM 437 O ARG A 30 18.978 4.335 2.236 1.00 0.00 O ATOM 438 CB ARG A 30 16.813 3.551 -0.043 1.00 0.00 C ATOM 439 CG ARG A 30 15.558 2.691 -0.418 1.00 0.00 C ATOM 440 CD ARG A 30 15.556 2.182 -1.899 1.00 0.00 C ATOM 441 NE ARG A 30 16.250 0.834 -2.052 1.00 0.00 N ATOM 442 CZ ARG A 30 16.854 0.273 -1.097 1.00 0.00 C ATOM 443 NH1 ARG A 30 16.200 -0.410 -0.293 1.00 0.00 N ATOM 444 NH2 ARG A 30 18.083 0.428 -0.998 1.00 0.00 N ATOM 445 OXT ARG A 30 19.807 4.120 0.211 1.00 0.00 O ATOM 0 H ARG A 30 16.996 2.888 2.625 1.00 0.00 H new ATOM 0 HA ARG A 30 18.372 2.042 0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.478 4.400 0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.236 3.954 -0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 30 15.506 1.832 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.659 3.284 -0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.527 2.100 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 30 16.052 2.917 -2.533 1.00 0.00 H new ATOM 0 HE ARG A 30 16.225 0.369 -2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.192 -0.510 -0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.671 -0.871 0.485 1.00 0.00 H new ATOM 0 HH21 ARG A 30 18.582 0.999 -1.680 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.593 -0.016 -0.234 1.00 0.00 H new TER 459 ARG A 30