USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 192 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 MET CE :methyl -172:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.09 K(o=-1.1,f=-0.42) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0268 K(o=-0.027,f=-1.7!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -2.03 K(o=-2,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 3.121 1.126 -1.248 1.00 41.51 C ATOM 4 O LYS A 1 2.876 2.199 -1.801 1.00 63.21 O ATOM 5 CB LYS A 1 1.157 0.140 -2.443 1.00 23.15 C ATOM 6 CG LYS A 1 1.111 -1.095 -3.326 1.00 52.32 C ATOM 7 CD LYS A 1 -0.090 -1.967 -3.002 1.00 72.42 C ATOM 8 CE LYS A 1 -1.360 -1.427 -3.641 1.00 73.12 C ATOM 9 NZ LYS A 1 -2.572 -2.151 -3.165 1.00 43.15 N ATOM 0 H1 LYS A 1 0.637 -0.776 -0.018 1.00 13.00 H new ATOM 0 H2 LYS A 1 1.974 -0.130 0.806 1.00 13.00 H new ATOM 0 H3 LYS A 1 0.830 0.907 0.099 1.00 13.00 H new ATOM 0 HA LYS A 1 2.623 -0.953 -1.311 1.00 3.51 H new ATOM 0 HB2 LYS A 1 0.151 0.358 -2.085 1.00 23.15 H new ATOM 0 HB3 LYS A 1 1.475 0.993 -3.042 1.00 23.15 H new ATOM 0 HG2 LYS A 1 1.071 -0.794 -4.373 1.00 52.32 H new ATOM 0 HG3 LYS A 1 2.027 -1.672 -3.195 1.00 52.32 H new ATOM 0 HD2 LYS A 1 0.091 -2.983 -3.353 1.00 72.42 H new ATOM 0 HD3 LYS A 1 -0.220 -2.022 -1.921 1.00 72.42 H new ATOM 0 HE2 LYS A 1 -1.458 -0.366 -3.413 1.00 73.12 H new ATOM 0 HE3 LYS A 1 -1.287 -1.515 -4.725 1.00 73.12 H new ATOM 0 HZ1 LYS A 1 -3.416 -1.753 -3.624 1.00 43.15 H new ATOM 0 HZ2 LYS A 1 -2.490 -3.160 -3.405 1.00 43.15 H new ATOM 0 HZ3 LYS A 1 -2.656 -2.046 -2.134 1.00 43.15 H new ATOM 23 N VAL A 2 4.272 0.877 -0.632 1.00 21.14 N ATOM 24 CA VAL A 2 5.337 1.871 -0.569 1.00 62.34 C ATOM 25 C VAL A 2 6.698 1.207 -0.391 1.00 1.22 C ATOM 26 O VAL A 2 7.688 1.625 -0.990 1.00 53.05 O ATOM 27 CB VAL A 2 5.109 2.867 0.583 1.00 72.12 C ATOM 28 CG1 VAL A 2 6.334 3.747 0.778 1.00 14.43 C ATOM 29 CG2 VAL A 2 3.871 3.711 0.319 1.00 4.40 C ATOM 0 H VAL A 2 4.491 -0.005 -0.169 1.00 21.14 H new ATOM 0 HA VAL A 2 5.321 2.412 -1.515 1.00 62.34 H new ATOM 0 HB VAL A 2 4.947 2.304 1.502 1.00 72.12 H new ATOM 0 HG11 VAL A 2 6.154 4.444 1.596 1.00 14.43 H new ATOM 0 HG12 VAL A 2 7.196 3.123 1.015 1.00 14.43 H new ATOM 0 HG13 VAL A 2 6.531 4.305 -0.138 1.00 14.43 H new ATOM 0 HG21 VAL A 2 3.724 4.410 1.143 1.00 4.40 H new ATOM 0 HG22 VAL A 2 4.001 4.267 -0.609 1.00 4.40 H new ATOM 0 HG23 VAL A 2 2.999 3.062 0.234 1.00 4.40 H new ATOM 39 N GLY A 3 6.740 0.169 0.439 1.00 70.22 N ATOM 40 CA GLY A 3 7.985 -0.537 0.682 1.00 54.23 C ATOM 41 C GLY A 3 8.391 -1.413 -0.486 1.00 65.41 C ATOM 42 O GLY A 3 9.517 -1.910 -0.536 1.00 50.05 O ATOM 0 H GLY A 3 5.934 -0.196 0.947 1.00 70.22 H new ATOM 0 HA2 GLY A 3 8.776 0.186 0.883 1.00 54.23 H new ATOM 0 HA3 GLY A 3 7.882 -1.153 1.576 1.00 54.23 H new ATOM 46 N PHE A 4 7.473 -1.606 -1.427 1.00 64.14 N ATOM 47 CA PHE A 4 7.742 -2.431 -2.599 1.00 74.44 C ATOM 48 C PHE A 4 8.421 -1.615 -3.695 1.00 72.43 C ATOM 49 O PHE A 4 9.368 -2.077 -4.332 1.00 72.22 O ATOM 50 CB PHE A 4 6.441 -3.038 -3.131 1.00 1.41 C ATOM 51 CG PHE A 4 5.485 -3.449 -2.048 1.00 62.40 C ATOM 52 CD1 PHE A 4 4.671 -2.513 -1.432 1.00 32.23 C ATOM 53 CD2 PHE A 4 5.402 -4.773 -1.646 1.00 55.21 C ATOM 54 CE1 PHE A 4 3.790 -2.889 -0.435 1.00 53.11 C ATOM 55 CE2 PHE A 4 4.522 -5.154 -0.651 1.00 22.44 C ATOM 56 CZ PHE A 4 3.716 -4.211 -0.043 1.00 62.24 C ATOM 0 H PHE A 4 6.537 -1.203 -1.401 1.00 64.14 H new ATOM 0 HA PHE A 4 8.415 -3.235 -2.300 1.00 74.44 H new ATOM 0 HB2 PHE A 4 5.951 -2.314 -3.782 1.00 1.41 H new ATOM 0 HB3 PHE A 4 6.679 -3.907 -3.744 1.00 1.41 H new ATOM 0 HD1 PHE A 4 4.725 -1.477 -1.734 1.00 32.23 H new ATOM 0 HD2 PHE A 4 6.032 -5.514 -2.115 1.00 55.21 H new ATOM 0 HE1 PHE A 4 3.160 -2.149 0.037 1.00 53.11 H new ATOM 0 HE2 PHE A 4 4.464 -6.189 -0.349 1.00 22.44 H new ATOM 0 HZ PHE A 4 3.030 -4.507 0.737 1.00 62.24 H new ATOM 66 N PHE A 5 7.929 -0.399 -3.910 1.00 24.41 N ATOM 67 CA PHE A 5 8.487 0.481 -4.930 1.00 11.44 C ATOM 68 C PHE A 5 9.901 0.917 -4.558 1.00 63.20 C ATOM 69 O PHE A 5 10.750 1.120 -5.427 1.00 33.30 O ATOM 70 CB PHE A 5 7.595 1.711 -5.115 1.00 31.30 C ATOM 71 CG PHE A 5 6.140 1.376 -5.282 1.00 2.10 C ATOM 72 CD1 PHE A 5 5.342 1.127 -4.177 1.00 54.54 C ATOM 73 CD2 PHE A 5 5.571 1.310 -6.544 1.00 25.32 C ATOM 74 CE1 PHE A 5 4.002 0.820 -4.328 1.00 25.45 C ATOM 75 CE2 PHE A 5 4.233 1.003 -6.700 1.00 60.20 C ATOM 76 CZ PHE A 5 3.448 0.756 -5.591 1.00 12.23 C ATOM 0 H PHE A 5 7.146 -0.001 -3.392 1.00 24.41 H new ATOM 0 HA PHE A 5 8.531 -0.073 -5.868 1.00 11.44 H new ATOM 0 HB2 PHE A 5 7.712 2.368 -4.253 1.00 31.30 H new ATOM 0 HB3 PHE A 5 7.934 2.268 -5.988 1.00 31.30 H new ATOM 0 HD1 PHE A 5 5.771 1.173 -3.187 1.00 54.54 H new ATOM 0 HD2 PHE A 5 6.180 1.501 -7.415 1.00 25.32 H new ATOM 0 HE1 PHE A 5 3.390 0.631 -3.459 1.00 25.45 H new ATOM 0 HE2 PHE A 5 3.801 0.956 -7.689 1.00 60.20 H new ATOM 0 HZ PHE A 5 2.403 0.513 -5.711 1.00 12.23 H new ATOM 86 N LYS A 6 10.148 1.059 -3.260 1.00 42.33 N ATOM 87 CA LYS A 6 11.459 1.470 -2.771 1.00 31.22 C ATOM 88 C LYS A 6 12.553 0.558 -3.316 1.00 24.21 C ATOM 89 O LYS A 6 13.674 1.000 -3.570 1.00 13.51 O ATOM 90 CB LYS A 6 11.483 1.454 -1.241 1.00 14.43 C ATOM 91 CG LYS A 6 10.763 2.634 -0.609 1.00 64.14 C ATOM 92 CD LYS A 6 11.364 3.957 -1.055 1.00 21.44 C ATOM 93 CE LYS A 6 10.929 5.099 -0.149 1.00 44.15 C ATOM 94 NZ LYS A 6 12.093 5.773 0.491 1.00 72.11 N ATOM 0 H LYS A 6 9.457 0.895 -2.528 1.00 42.33 H new ATOM 0 HA LYS A 6 11.648 2.485 -3.121 1.00 31.22 H new ATOM 0 HB2 LYS A 6 11.026 0.529 -0.888 1.00 14.43 H new ATOM 0 HB3 LYS A 6 12.519 1.447 -0.902 1.00 14.43 H new ATOM 0 HG2 LYS A 6 9.707 2.604 -0.878 1.00 64.14 H new ATOM 0 HG3 LYS A 6 10.818 2.556 0.477 1.00 64.14 H new ATOM 0 HD2 LYS A 6 12.451 3.883 -1.053 1.00 21.44 H new ATOM 0 HD3 LYS A 6 11.061 4.169 -2.080 1.00 21.44 H new ATOM 0 HE2 LYS A 6 10.362 5.827 -0.729 1.00 44.15 H new ATOM 0 HE3 LYS A 6 10.261 4.716 0.623 1.00 44.15 H new ATOM 0 HZ1 LYS A 6 11.755 6.545 1.100 1.00 72.11 H new ATOM 0 HZ2 LYS A 6 12.620 5.084 1.065 1.00 72.11 H new ATOM 0 HZ3 LYS A 6 12.717 6.161 -0.245 1.00 72.11 H new ATOM 108 N ARG A 7 12.221 -0.716 -3.494 1.00 60.55 N ATOM 109 CA ARG A 7 13.176 -1.690 -4.010 1.00 31.12 C ATOM 110 C ARG A 7 12.817 -2.102 -5.435 1.00 3.23 C ATOM 111 O ARG A 7 13.657 -2.618 -6.171 1.00 21.50 O ATOM 112 CB ARG A 7 13.217 -2.924 -3.106 1.00 52.22 C ATOM 113 CG ARG A 7 11.890 -3.660 -3.020 1.00 13.22 C ATOM 114 CD ARG A 7 11.774 -4.450 -1.726 1.00 22.30 C ATOM 115 NE ARG A 7 12.433 -5.750 -1.818 1.00 60.53 N ATOM 116 CZ ARG A 7 12.423 -6.650 -0.841 1.00 65.21 C ATOM 117 NH1 ARG A 7 11.792 -6.392 0.296 1.00 61.31 N ATOM 118 NH2 ARG A 7 13.046 -7.811 -1.000 1.00 60.14 N ATOM 0 H ARG A 7 11.298 -1.098 -3.289 1.00 60.55 H new ATOM 0 HA ARG A 7 14.161 -1.224 -4.022 1.00 31.12 H new ATOM 0 HB2 ARG A 7 13.980 -3.609 -3.475 1.00 52.22 H new ATOM 0 HB3 ARG A 7 13.520 -2.620 -2.104 1.00 52.22 H new ATOM 0 HG2 ARG A 7 11.071 -2.944 -3.085 1.00 13.22 H new ATOM 0 HG3 ARG A 7 11.791 -4.335 -3.870 1.00 13.22 H new ATOM 0 HD2 ARG A 7 12.215 -3.877 -0.910 1.00 22.30 H new ATOM 0 HD3 ARG A 7 10.721 -4.594 -1.482 1.00 22.30 H new ATOM 0 HE ARG A 7 12.928 -5.980 -2.680 1.00 60.53 H new ATOM 0 HH11 ARG A 7 11.313 -5.501 0.422 1.00 61.31 H new ATOM 0 HH12 ARG A 7 11.786 -7.085 1.044 1.00 61.31 H new ATOM 0 HH21 ARG A 7 13.533 -8.013 -1.873 1.00 60.14 H new ATOM 0 HH22 ARG A 7 13.038 -8.501 -0.249 1.00 60.14 H new ATOM 132 N GLN A 8 11.565 -1.869 -5.815 1.00 21.31 N ATOM 133 CA GLN A 8 11.096 -2.217 -7.151 1.00 32.32 C ATOM 134 C GLN A 8 11.317 -1.064 -8.123 1.00 42.53 C ATOM 135 O GLN A 8 11.809 -1.261 -9.235 1.00 3.24 O ATOM 136 CB GLN A 8 9.613 -2.590 -7.112 1.00 72.03 C ATOM 137 CG GLN A 8 9.344 -3.952 -6.492 1.00 54.51 C ATOM 138 CD GLN A 8 9.579 -5.092 -7.463 1.00 14.11 C ATOM 139 OE1 GLN A 8 9.724 -4.878 -8.667 1.00 14.33 O ATOM 140 NE2 GLN A 8 9.618 -6.313 -6.943 1.00 71.44 N ATOM 0 H GLN A 8 10.858 -1.441 -5.217 1.00 21.31 H new ATOM 0 HA GLN A 8 11.671 -3.076 -7.498 1.00 32.32 H new ATOM 0 HB2 GLN A 8 9.071 -1.830 -6.549 1.00 72.03 H new ATOM 0 HB3 GLN A 8 9.217 -2.578 -8.127 1.00 72.03 H new ATOM 0 HG2 GLN A 8 9.986 -4.084 -5.621 1.00 54.51 H new ATOM 0 HG3 GLN A 8 8.314 -3.988 -6.137 1.00 54.51 H new ATOM 0 HE21 GLN A 8 9.493 -6.444 -5.939 1.00 71.44 H new ATOM 0 HE22 GLN A 8 9.773 -7.120 -7.547 1.00 71.44 H new ATOM 149 N TYR A 9 10.951 0.140 -7.698 1.00 54.42 N ATOM 150 CA TYR A 9 11.107 1.326 -8.533 1.00 35.23 C ATOM 151 C TYR A 9 12.580 1.604 -8.815 1.00 31.53 C ATOM 152 O TYR A 9 12.959 1.925 -9.941 1.00 3.20 O ATOM 153 CB TYR A 9 10.468 2.540 -7.855 1.00 72.55 C ATOM 154 CG TYR A 9 10.554 3.806 -8.677 1.00 1.24 C ATOM 155 CD1 TYR A 9 11.767 4.459 -8.856 1.00 43.45 C ATOM 156 CD2 TYR A 9 9.423 4.350 -9.272 1.00 13.43 C ATOM 157 CE1 TYR A 9 11.851 5.617 -9.605 1.00 50.33 C ATOM 158 CE2 TYR A 9 9.497 5.507 -10.023 1.00 42.03 C ATOM 159 CZ TYR A 9 10.713 6.137 -10.187 1.00 64.10 C ATOM 160 OH TYR A 9 10.792 7.290 -10.934 1.00 15.02 O ATOM 0 H TYR A 9 10.544 0.321 -6.780 1.00 54.42 H new ATOM 0 HA TYR A 9 10.603 1.140 -9.482 1.00 35.23 H new ATOM 0 HB2 TYR A 9 9.420 2.321 -7.649 1.00 72.55 H new ATOM 0 HB3 TYR A 9 10.954 2.707 -6.894 1.00 72.55 H new ATOM 0 HD1 TYR A 9 12.660 4.055 -8.402 1.00 43.45 H new ATOM 0 HD2 TYR A 9 8.469 3.860 -9.145 1.00 13.43 H new ATOM 0 HE1 TYR A 9 12.802 6.112 -9.734 1.00 50.33 H new ATOM 0 HE2 TYR A 9 8.608 5.916 -10.479 1.00 42.03 H new ATOM 0 HH TYR A 9 9.902 7.521 -11.274 1.00 15.02 H new ATOM 170 N LYS A 10 13.407 1.476 -7.783 1.00 2.22 N ATOM 171 CA LYS A 10 14.840 1.711 -7.917 1.00 30.23 C ATOM 172 C LYS A 10 15.482 0.659 -8.816 1.00 53.34 C ATOM 173 O LYS A 10 16.446 0.943 -9.526 1.00 23.52 O ATOM 174 CB LYS A 10 15.510 1.698 -6.541 1.00 45.21 C ATOM 175 CG LYS A 10 15.804 0.302 -6.020 1.00 64.05 C ATOM 176 CD LYS A 10 16.305 0.336 -4.586 1.00 74.51 C ATOM 177 CE LYS A 10 17.820 0.449 -4.527 1.00 1.22 C ATOM 178 NZ LYS A 10 18.296 0.823 -3.166 1.00 15.20 N ATOM 0 H LYS A 10 13.109 1.211 -6.844 1.00 2.22 H new ATOM 0 HA LYS A 10 14.981 2.690 -8.375 1.00 30.23 H new ATOM 0 HB2 LYS A 10 16.442 2.260 -6.595 1.00 45.21 H new ATOM 0 HB3 LYS A 10 14.867 2.215 -5.828 1.00 45.21 H new ATOM 0 HG2 LYS A 10 14.901 -0.306 -6.077 1.00 64.05 H new ATOM 0 HG3 LYS A 10 16.550 -0.175 -6.656 1.00 64.05 H new ATOM 0 HD2 LYS A 10 15.856 1.180 -4.063 1.00 74.51 H new ATOM 0 HD3 LYS A 10 15.986 -0.568 -4.067 1.00 74.51 H new ATOM 0 HE2 LYS A 10 18.267 -0.501 -4.820 1.00 1.22 H new ATOM 0 HE3 LYS A 10 18.157 1.195 -5.247 1.00 1.22 H new ATOM 0 HZ1 LYS A 10 19.334 0.890 -3.167 1.00 15.20 H new ATOM 0 HZ2 LYS A 10 17.890 1.742 -2.897 1.00 15.20 H new ATOM 0 HZ3 LYS A 10 17.997 0.099 -2.482 1.00 15.20 H new ATOM 192 N GLU A 11 14.939 -0.554 -8.782 1.00 54.41 N ATOM 193 CA GLU A 11 15.459 -1.646 -9.596 1.00 21.14 C ATOM 194 C GLU A 11 15.033 -1.490 -11.053 1.00 25.13 C ATOM 195 O GLU A 11 15.792 -1.806 -11.969 1.00 32.11 O ATOM 196 CB GLU A 11 14.974 -2.992 -9.052 1.00 41.25 C ATOM 197 CG GLU A 11 15.909 -3.606 -8.025 1.00 24.14 C ATOM 198 CD GLU A 11 15.365 -4.893 -7.436 1.00 31.11 C ATOM 199 OE1 GLU A 11 14.355 -5.406 -7.961 1.00 52.22 O ATOM 200 OE2 GLU A 11 15.950 -5.388 -6.449 1.00 51.54 O ATOM 0 H GLU A 11 14.140 -0.805 -8.200 1.00 54.41 H new ATOM 0 HA GLU A 11 16.548 -1.614 -9.549 1.00 21.14 H new ATOM 0 HB2 GLU A 11 13.990 -2.859 -8.602 1.00 41.25 H new ATOM 0 HB3 GLU A 11 14.853 -3.688 -9.882 1.00 41.25 H new ATOM 0 HG2 GLU A 11 16.875 -3.804 -8.491 1.00 24.14 H new ATOM 0 HG3 GLU A 11 16.083 -2.889 -7.223 1.00 24.14 H new ATOM 207 N MET A 12 13.815 -1.001 -11.258 1.00 32.21 N ATOM 208 CA MET A 12 13.288 -0.803 -12.603 1.00 40.52 C ATOM 209 C MET A 12 13.886 0.447 -13.242 1.00 71.12 C ATOM 210 O MET A 12 13.895 0.586 -14.465 1.00 21.11 O ATOM 211 CB MET A 12 11.763 -0.690 -12.565 1.00 73.13 C ATOM 212 CG MET A 12 11.056 -2.034 -12.500 1.00 73.24 C ATOM 213 SD MET A 12 11.187 -2.963 -14.040 1.00 64.30 S ATOM 214 CE MET A 12 11.076 -4.644 -13.432 1.00 31.23 C ATOM 0 H MET A 12 13.174 -0.735 -10.510 1.00 32.21 H new ATOM 0 HA MET A 12 13.566 -1.667 -13.206 1.00 40.52 H new ATOM 0 HB2 MET A 12 11.472 -0.094 -11.700 1.00 73.13 H new ATOM 0 HB3 MET A 12 11.424 -0.153 -13.451 1.00 73.13 H new ATOM 0 HG2 MET A 12 11.480 -2.624 -11.687 1.00 73.24 H new ATOM 0 HG3 MET A 12 10.004 -1.876 -12.264 1.00 73.24 H new ATOM 0 HE1 MET A 12 11.142 -5.339 -14.269 1.00 31.23 H new ATOM 0 HE2 MET A 12 11.894 -4.834 -12.737 1.00 31.23 H new ATOM 0 HE3 MET A 12 10.124 -4.783 -12.919 1.00 31.23 H new ATOM 224 N MET A 13 14.384 1.353 -12.407 1.00 33.11 N ATOM 225 CA MET A 13 14.984 2.590 -12.892 1.00 2.33 C ATOM 226 C MET A 13 16.453 2.380 -13.246 1.00 31.44 C ATOM 227 O MET A 13 16.958 2.961 -14.205 1.00 63.11 O ATOM 228 CB MET A 13 14.854 3.692 -11.838 1.00 43.13 C ATOM 229 CG MET A 13 14.863 5.095 -12.422 1.00 41.45 C ATOM 230 SD MET A 13 13.267 5.570 -13.113 1.00 53.42 S ATOM 231 CE MET A 13 13.748 6.932 -14.173 1.00 31.21 C ATOM 0 H MET A 13 14.384 1.254 -11.392 1.00 33.11 H new ATOM 0 HA MET A 13 14.451 2.894 -13.793 1.00 2.33 H new ATOM 0 HB2 MET A 13 13.928 3.545 -11.282 1.00 43.13 H new ATOM 0 HB3 MET A 13 15.672 3.599 -11.124 1.00 43.13 H new ATOM 0 HG2 MET A 13 15.144 5.806 -11.645 1.00 41.45 H new ATOM 0 HG3 MET A 13 15.624 5.156 -13.200 1.00 41.45 H new ATOM 0 HE1 MET A 13 12.856 7.424 -14.561 1.00 31.21 H new ATOM 0 HE2 MET A 13 14.337 7.648 -13.600 1.00 31.21 H new ATOM 0 HE3 MET A 13 14.344 6.554 -15.004 1.00 31.21 H new ATOM 241 N GLU A 14 17.132 1.545 -12.464 1.00 53.32 N ATOM 242 CA GLU A 14 18.543 1.260 -12.696 1.00 12.10 C ATOM 243 C GLU A 14 18.718 0.299 -13.868 1.00 42.24 C ATOM 244 O GLU A 14 19.759 0.289 -14.525 1.00 31.02 O ATOM 245 CB GLU A 14 19.180 0.668 -11.437 1.00 73.22 C ATOM 246 CG GLU A 14 18.752 -0.763 -11.154 1.00 43.41 C ATOM 247 CD GLU A 14 19.436 -1.345 -9.933 1.00 4.04 C ATOM 248 OE1 GLU A 14 19.238 -0.803 -8.826 1.00 1.54 O ATOM 249 OE2 GLU A 14 20.170 -2.344 -10.084 1.00 64.14 O ATOM 0 H GLU A 14 16.728 1.055 -11.666 1.00 53.32 H new ATOM 0 HA GLU A 14 19.042 2.198 -12.940 1.00 12.10 H new ATOM 0 HB2 GLU A 14 20.265 0.701 -11.539 1.00 73.22 H new ATOM 0 HB3 GLU A 14 18.921 1.292 -10.581 1.00 73.22 H new ATOM 0 HG2 GLU A 14 17.672 -0.794 -11.010 1.00 43.41 H new ATOM 0 HG3 GLU A 14 18.976 -1.384 -12.022 1.00 43.41 H new ATOM 256 N GLU A 15 17.692 -0.507 -14.124 1.00 4.11 N ATOM 257 CA GLU A 15 17.734 -1.472 -15.216 1.00 30.42 C ATOM 258 C GLU A 15 17.453 -0.794 -16.553 1.00 54.43 C ATOM 259 O GLU A 15 17.959 -1.214 -17.593 1.00 52.12 O ATOM 260 CB GLU A 15 16.718 -2.591 -14.976 1.00 23.43 C ATOM 261 CG GLU A 15 15.284 -2.185 -15.270 1.00 21.00 C ATOM 262 CD GLU A 15 14.839 -2.584 -16.663 1.00 72.44 C ATOM 263 OE1 GLU A 15 15.716 -2.830 -17.518 1.00 53.11 O ATOM 264 OE2 GLU A 15 13.614 -2.651 -16.899 1.00 65.13 O ATOM 0 H GLU A 15 16.823 -0.511 -13.590 1.00 4.11 H new ATOM 0 HA GLU A 15 18.736 -1.901 -15.249 1.00 30.42 H new ATOM 0 HB2 GLU A 15 16.979 -3.447 -15.598 1.00 23.43 H new ATOM 0 HB3 GLU A 15 16.789 -2.918 -13.939 1.00 23.43 H new ATOM 0 HG2 GLU A 15 14.622 -2.645 -14.536 1.00 21.00 H new ATOM 0 HG3 GLU A 15 15.185 -1.105 -15.156 1.00 21.00 H new ATOM 271 N ALA A 16 16.641 0.258 -16.517 1.00 42.31 N ATOM 272 CA ALA A 16 16.293 0.996 -17.725 1.00 1.42 C ATOM 273 C ALA A 16 17.209 2.200 -17.916 1.00 4.45 C ATOM 274 O ALA A 16 17.203 2.836 -18.968 1.00 53.55 O ATOM 275 CB ALA A 16 14.839 1.441 -17.671 1.00 71.31 C ATOM 0 H ALA A 16 16.212 0.618 -15.664 1.00 42.31 H new ATOM 0 HA ALA A 16 16.427 0.331 -18.578 1.00 1.42 H new ATOM 0 HB1 ALA A 16 14.593 1.991 -18.579 1.00 71.31 H new ATOM 0 HB2 ALA A 16 14.194 0.566 -17.590 1.00 71.31 H new ATOM 0 HB3 ALA A 16 14.688 2.085 -16.805 1.00 71.31 H new ATOM 281 N ASN A 17 17.996 2.508 -16.889 1.00 63.25 N ATOM 282 CA ASN A 17 18.918 3.637 -16.944 1.00 74.03 C ATOM 283 C ASN A 17 20.241 3.229 -17.584 1.00 22.51 C ATOM 284 O ASN A 17 21.080 4.074 -17.893 1.00 70.45 O ATOM 285 CB ASN A 17 19.166 4.188 -15.539 1.00 21.13 C ATOM 286 CG ASN A 17 18.252 5.351 -15.204 1.00 23.02 C ATOM 287 OD1 ASN A 17 18.621 6.245 -14.442 1.00 40.10 O ATOM 288 ND2 ASN A 17 17.053 5.344 -15.773 1.00 74.50 N ATOM 0 H ASN A 17 18.013 1.992 -16.009 1.00 63.25 H new ATOM 0 HA ASN A 17 18.464 4.415 -17.557 1.00 74.03 H new ATOM 0 HB2 ASN A 17 19.019 3.392 -14.809 1.00 21.13 H new ATOM 0 HB3 ASN A 17 20.204 4.510 -15.456 1.00 21.13 H new ATOM 0 HD21 ASN A 17 16.395 6.100 -15.585 1.00 74.50 H new ATOM 0 HD22 ASN A 17 16.790 4.582 -16.398 1.00 74.50 H new ATOM 295 N GLY A 18 20.421 1.926 -17.779 1.00 72.45 N ATOM 296 CA GLY A 18 21.644 1.427 -18.381 1.00 53.55 C ATOM 297 C GLY A 18 22.391 0.473 -17.471 1.00 71.14 C ATOM 298 O GLY A 18 23.614 0.547 -17.355 1.00 33.23 O ATOM 0 H GLY A 18 19.742 1.207 -17.531 1.00 72.45 H new ATOM 0 HA2 GLY A 18 21.405 0.920 -19.316 1.00 53.55 H new ATOM 0 HA3 GLY A 18 22.291 2.268 -18.631 1.00 53.55 H new ATOM 302 N GLN A 19 21.654 -0.424 -16.824 1.00 70.23 N ATOM 303 CA GLN A 19 22.255 -1.395 -15.918 1.00 63.41 C ATOM 304 C GLN A 19 23.468 -2.061 -16.560 1.00 71.12 C ATOM 305 O GLN A 19 24.370 -2.531 -15.866 1.00 72.32 O ATOM 306 CB GLN A 19 21.228 -2.456 -15.519 1.00 20.20 C ATOM 307 CG GLN A 19 21.852 -3.749 -15.018 1.00 54.02 C ATOM 308 CD GLN A 19 20.915 -4.542 -14.128 1.00 4.02 C ATOM 309 OE1 GLN A 19 21.139 -4.662 -12.923 1.00 12.41 O ATOM 310 NE2 GLN A 19 19.859 -5.089 -14.718 1.00 31.04 N ATOM 0 H GLN A 19 20.640 -0.498 -16.910 1.00 70.23 H new ATOM 0 HA GLN A 19 22.585 -0.865 -15.025 1.00 63.41 H new ATOM 0 HB2 GLN A 19 20.581 -2.049 -14.742 1.00 20.20 H new ATOM 0 HB3 GLN A 19 20.594 -2.677 -16.378 1.00 20.20 H new ATOM 0 HG2 GLN A 19 22.143 -4.362 -15.871 1.00 54.02 H new ATOM 0 HG3 GLN A 19 22.763 -3.518 -14.466 1.00 54.02 H new ATOM 0 HE21 GLN A 19 19.713 -4.964 -15.720 1.00 31.04 H new ATOM 0 HE22 GLN A 19 19.194 -5.634 -14.170 1.00 31.04 H new ATOM 319 N ILE A 20 23.482 -2.098 -17.888 1.00 44.54 N ATOM 320 CA ILE A 20 24.585 -2.705 -18.623 1.00 72.14 C ATOM 321 C ILE A 20 25.246 -1.696 -19.556 1.00 74.15 C ATOM 322 O ILE A 20 26.316 -1.952 -20.106 1.00 64.41 O ATOM 323 CB ILE A 20 24.112 -3.917 -19.448 1.00 14.30 C ATOM 324 CG1 ILE A 20 22.872 -4.544 -18.807 1.00 71.34 C ATOM 325 CG2 ILE A 20 25.228 -4.943 -19.570 1.00 42.23 C ATOM 326 CD1 ILE A 20 21.574 -3.907 -19.251 1.00 40.52 C ATOM 0 H ILE A 20 22.742 -1.715 -18.477 1.00 44.54 H new ATOM 0 HA ILE A 20 25.311 -3.041 -17.882 1.00 72.14 H new ATOM 0 HB ILE A 20 23.848 -3.576 -20.449 1.00 14.30 H new ATOM 0 HG12 ILE A 20 22.847 -5.607 -19.048 1.00 71.34 H new ATOM 0 HG13 ILE A 20 22.954 -4.465 -17.723 1.00 71.34 H new ATOM 0 HG21 ILE A 20 24.878 -5.793 -20.156 1.00 42.23 H new ATOM 0 HG22 ILE A 20 26.086 -4.490 -20.066 1.00 42.23 H new ATOM 0 HG23 ILE A 20 25.520 -5.283 -18.576 1.00 42.23 H new ATOM 0 HD11 ILE A 20 20.738 -4.402 -18.757 1.00 40.52 H new ATOM 0 HD12 ILE A 20 21.578 -2.850 -18.986 1.00 40.52 H new ATOM 0 HD13 ILE A 20 21.469 -4.010 -20.331 1.00 40.52 H new ATOM 338 N ALA A 21 24.600 -0.547 -19.729 1.00 64.11 N ATOM 339 CA ALA A 21 25.127 0.503 -20.592 1.00 61.44 C ATOM 340 C ALA A 21 25.669 1.668 -19.772 1.00 21.14 C ATOM 341 O ALA A 21 25.398 1.797 -18.577 1.00 64.55 O ATOM 342 CB ALA A 21 24.050 0.986 -21.552 1.00 43.24 C ATOM 0 H ALA A 21 23.711 -0.320 -19.283 1.00 64.11 H new ATOM 0 HA ALA A 21 25.952 0.085 -21.169 1.00 61.44 H new ATOM 0 HB1 ALA A 21 24.457 1.770 -22.191 1.00 43.24 H new ATOM 0 HB2 ALA A 21 23.713 0.153 -22.169 1.00 43.24 H new ATOM 0 HB3 ALA A 21 23.207 1.381 -20.985 1.00 43.24 H new ATOM 348 N PRO A 22 26.454 2.538 -20.424 1.00 53.14 N ATOM 349 CA PRO A 22 27.050 3.708 -19.774 1.00 3.42 C ATOM 350 C PRO A 22 26.011 4.765 -19.415 1.00 32.34 C ATOM 351 O PRO A 22 26.330 5.774 -18.788 1.00 44.41 O ATOM 352 CB PRO A 22 28.017 4.248 -20.831 1.00 22.51 C ATOM 353 CG PRO A 22 27.459 3.778 -22.130 1.00 13.03 C ATOM 354 CD PRO A 22 26.818 2.447 -21.848 1.00 64.12 C ATOM 0 HA PRO A 22 27.529 3.448 -18.830 1.00 3.42 H new ATOM 0 HB2 PRO A 22 28.075 5.336 -20.796 1.00 22.51 H new ATOM 0 HB3 PRO A 22 29.027 3.870 -20.674 1.00 22.51 H new ATOM 0 HG2 PRO A 22 26.730 4.487 -22.521 1.00 13.03 H new ATOM 0 HG3 PRO A 22 28.244 3.682 -22.880 1.00 13.03 H new ATOM 0 HD2 PRO A 22 25.943 2.281 -22.477 1.00 64.12 H new ATOM 0 HD3 PRO A 22 27.506 1.622 -22.035 1.00 64.12 H new ATOM 362 N GLU A 23 24.766 4.524 -19.815 1.00 43.12 N ATOM 363 CA GLU A 23 23.681 5.456 -19.535 1.00 14.22 C ATOM 364 C GLU A 23 23.429 5.563 -18.033 1.00 42.05 C ATOM 365 O GLU A 23 23.013 6.608 -17.536 1.00 43.50 O ATOM 366 CB GLU A 23 22.401 5.013 -20.247 1.00 20.51 C ATOM 367 CG GLU A 23 22.304 5.498 -21.683 1.00 41.34 C ATOM 368 CD GLU A 23 20.910 5.341 -22.260 1.00 3.24 C ATOM 369 OE1 GLU A 23 20.554 4.211 -22.653 1.00 43.03 O ATOM 370 OE2 GLU A 23 20.175 6.349 -22.316 1.00 44.53 O ATOM 0 H GLU A 23 24.485 3.692 -20.333 1.00 43.12 H new ATOM 0 HA GLU A 23 23.975 6.437 -19.908 1.00 14.22 H new ATOM 0 HB2 GLU A 23 22.347 3.924 -20.236 1.00 20.51 H new ATOM 0 HB3 GLU A 23 21.539 5.380 -19.689 1.00 20.51 H new ATOM 0 HG2 GLU A 23 22.596 6.547 -21.728 1.00 41.34 H new ATOM 0 HG3 GLU A 23 23.012 4.943 -22.298 1.00 41.34 H new ATOM 377 N ASN A 24 23.685 4.473 -17.318 1.00 34.33 N ATOM 378 CA ASN A 24 23.485 4.443 -15.873 1.00 63.53 C ATOM 379 C ASN A 24 24.257 5.570 -15.194 1.00 54.10 C ATOM 380 O ASN A 24 25.476 5.500 -15.044 1.00 34.12 O ATOM 381 CB ASN A 24 23.927 3.093 -15.305 1.00 21.44 C ATOM 382 CG ASN A 24 22.878 2.475 -14.399 1.00 44.45 C ATOM 383 OD1 ASN A 24 23.085 2.342 -13.193 1.00 73.52 O ATOM 384 ND2 ASN A 24 21.746 2.096 -14.980 1.00 32.24 N ATOM 0 H ASN A 24 24.031 3.599 -17.714 1.00 34.33 H new ATOM 0 HA ASN A 24 22.422 4.583 -15.675 1.00 63.53 H new ATOM 0 HB2 ASN A 24 24.142 2.409 -16.126 1.00 21.44 H new ATOM 0 HB3 ASN A 24 24.854 3.223 -14.747 1.00 21.44 H new ATOM 0 HD21 ASN A 24 21.003 1.675 -14.423 1.00 32.24 H new ATOM 0 HD22 ASN A 24 21.619 2.226 -15.984 1.00 32.24 H new