USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (4 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 NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 MET C :(H bumps) USER MOD Set 1.1: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 GLN : amide:sc= 0.00134 X(o=0.0013,f=-0.2) USER MOD Single : A 1 LYS N :NH3+ 177:sc= -4.15! (180deg=-4.27!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0698) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) 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 -108:sc= -1.31 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.108 0.230 -0.089 1.00 1.12 N ATOM 2 CA LYS A 1 1.864 0.202 -1.335 1.00 45.50 C ATOM 3 C LYS A 1 2.744 1.442 -1.465 1.00 61.22 C ATOM 4 O LYS A 1 3.812 1.396 -2.077 1.00 40.23 O ATOM 5 CB LYS A 1 0.914 0.111 -2.531 1.00 33.13 C ATOM 6 CG LYS A 1 -0.553 0.211 -2.150 1.00 53.34 C ATOM 7 CD LYS A 1 -0.934 1.631 -1.765 1.00 25.02 C ATOM 8 CE LYS A 1 -2.434 1.854 -1.870 1.00 54.34 C ATOM 9 NZ LYS A 1 -3.040 2.186 -0.551 1.00 30.20 N ATOM 0 H1 LYS A 1 0.479 -0.597 -0.046 1.00 1.12 H new ATOM 0 H2 LYS A 1 1.765 0.208 0.717 1.00 1.12 H new ATOM 0 H3 LYS A 1 0.539 1.100 -0.047 1.00 1.12 H new ATOM 0 HA LYS A 1 2.506 -0.679 -1.321 1.00 45.50 H new ATOM 0 HB2 LYS A 1 1.153 0.907 -3.236 1.00 33.13 H new ATOM 0 HB3 LYS A 1 1.083 -0.834 -3.048 1.00 33.13 H new ATOM 0 HG2 LYS A 1 -1.170 -0.118 -2.986 1.00 53.34 H new ATOM 0 HG3 LYS A 1 -0.760 -0.461 -1.317 1.00 53.34 H new ATOM 0 HD2 LYS A 1 -0.606 1.833 -0.745 1.00 25.02 H new ATOM 0 HD3 LYS A 1 -0.414 2.337 -2.413 1.00 25.02 H new ATOM 0 HE2 LYS A 1 -2.632 2.662 -2.574 1.00 54.34 H new ATOM 0 HE3 LYS A 1 -2.907 0.958 -2.272 1.00 54.34 H new ATOM 0 HZ1 LYS A 1 -4.064 2.331 -0.666 1.00 30.20 H new ATOM 0 HZ2 LYS A 1 -2.873 1.404 0.114 1.00 30.20 H new ATOM 0 HZ3 LYS A 1 -2.607 3.055 -0.179 1.00 30.20 H new ATOM 23 N LEU A 2 2.290 2.547 -0.885 1.00 41.42 N ATOM 24 CA LEU A 2 3.037 3.800 -0.935 1.00 71.51 C ATOM 25 C LEU A 2 4.484 3.588 -0.501 1.00 13.45 C ATOM 26 O LEU A 2 4.764 3.380 0.679 1.00 61.41 O ATOM 27 CB LEU A 2 2.372 4.849 -0.042 1.00 61.41 C ATOM 28 CG LEU A 2 1.158 5.564 -0.636 1.00 63.12 C ATOM 29 CD1 LEU A 2 0.227 4.567 -1.309 1.00 24.25 C ATOM 30 CD2 LEU A 2 0.419 6.344 0.441 1.00 50.20 C ATOM 0 H LEU A 2 1.409 2.602 -0.375 1.00 41.42 H new ATOM 0 HA LEU A 2 3.035 4.156 -1.965 1.00 71.51 H new ATOM 0 HB2 LEU A 2 2.066 4.366 0.886 1.00 61.41 H new ATOM 0 HB3 LEU A 2 3.118 5.599 0.220 1.00 61.41 H new ATOM 0 HG LEU A 2 1.509 6.268 -1.391 1.00 63.12 H new ATOM 0 HD11 LEU A 2 -0.631 5.094 -1.726 1.00 24.25 H new ATOM 0 HD12 LEU A 2 0.761 4.053 -2.109 1.00 24.25 H new ATOM 0 HD13 LEU A 2 -0.117 3.838 -0.575 1.00 24.25 H new ATOM 0 HD21 LEU A 2 -0.442 6.846 0.000 1.00 50.20 H new ATOM 0 HD22 LEU A 2 0.081 5.659 1.219 1.00 50.20 H new ATOM 0 HD23 LEU A 2 1.088 7.086 0.877 1.00 50.20 H new ATOM 42 N GLY A 3 5.400 3.646 -1.463 1.00 12.45 N ATOM 43 CA GLY A 3 6.807 3.462 -1.159 1.00 71.30 C ATOM 44 C GLY A 3 7.381 2.217 -1.806 1.00 41.13 C ATOM 45 O GLY A 3 8.589 2.124 -2.027 1.00 32.01 O ATOM 0 H GLY A 3 5.193 3.817 -2.447 1.00 12.45 H new ATOM 0 HA2 GLY A 3 7.366 4.334 -1.497 1.00 71.30 H new ATOM 0 HA3 GLY A 3 6.937 3.399 -0.079 1.00 71.30 H new ATOM 49 N PHE A 4 6.514 1.257 -2.110 1.00 64.34 N ATOM 50 CA PHE A 4 6.943 0.010 -2.734 1.00 35.11 C ATOM 51 C PHE A 4 6.998 0.152 -4.252 1.00 41.12 C ATOM 52 O PHE A 4 7.964 -0.266 -4.891 1.00 72.22 O ATOM 53 CB PHE A 4 5.994 -1.128 -2.351 1.00 62.34 C ATOM 54 CG PHE A 4 5.191 -1.653 -3.507 1.00 15.23 C ATOM 55 CD1 PHE A 4 5.722 -2.604 -4.363 1.00 3.42 C ATOM 56 CD2 PHE A 4 3.903 -1.195 -3.737 1.00 43.40 C ATOM 57 CE1 PHE A 4 4.985 -3.089 -5.427 1.00 3.32 C ATOM 58 CE2 PHE A 4 3.161 -1.676 -4.799 1.00 24.30 C ATOM 59 CZ PHE A 4 3.703 -2.624 -5.646 1.00 5.54 C ATOM 0 H PHE A 4 5.511 1.318 -1.935 1.00 64.34 H new ATOM 0 HA PHE A 4 7.945 -0.223 -2.372 1.00 35.11 H new ATOM 0 HB2 PHE A 4 6.574 -1.945 -1.921 1.00 62.34 H new ATOM 0 HB3 PHE A 4 5.313 -0.777 -1.575 1.00 62.34 H new ATOM 0 HD1 PHE A 4 6.724 -2.971 -4.197 1.00 3.42 H new ATOM 0 HD2 PHE A 4 3.474 -0.454 -3.079 1.00 43.40 H new ATOM 0 HE1 PHE A 4 5.411 -3.831 -6.086 1.00 3.32 H new ATOM 0 HE2 PHE A 4 2.158 -1.311 -4.967 1.00 24.30 H new ATOM 0 HZ PHE A 4 3.125 -3.000 -6.477 1.00 5.54 H new ATOM 69 N PHE A 5 5.955 0.745 -4.823 1.00 71.25 N ATOM 70 CA PHE A 5 5.883 0.941 -6.267 1.00 1.44 C ATOM 71 C PHE A 5 6.672 2.178 -6.687 1.00 64.31 C ATOM 72 O PHE A 5 7.157 2.266 -7.816 1.00 34.53 O ATOM 73 CB PHE A 5 4.426 1.077 -6.712 1.00 74.13 C ATOM 74 CG PHE A 5 3.716 2.248 -6.094 1.00 62.41 C ATOM 75 CD1 PHE A 5 3.749 3.493 -6.700 1.00 4.34 C ATOM 76 CD2 PHE A 5 3.016 2.102 -4.907 1.00 44.40 C ATOM 77 CE1 PHE A 5 3.097 4.573 -6.134 1.00 23.34 C ATOM 78 CE2 PHE A 5 2.362 3.178 -4.337 1.00 21.24 C ATOM 79 CZ PHE A 5 2.404 4.415 -4.950 1.00 34.31 C ATOM 0 H PHE A 5 5.148 1.098 -4.309 1.00 71.25 H new ATOM 0 HA PHE A 5 6.323 0.069 -6.750 1.00 1.44 H new ATOM 0 HB2 PHE A 5 4.394 1.174 -7.797 1.00 74.13 H new ATOM 0 HB3 PHE A 5 3.890 0.162 -6.458 1.00 74.13 H new ATOM 0 HD1 PHE A 5 4.290 3.622 -7.626 1.00 4.34 H new ATOM 0 HD2 PHE A 5 2.981 1.138 -4.422 1.00 44.40 H new ATOM 0 HE1 PHE A 5 3.130 5.538 -6.617 1.00 23.34 H new ATOM 0 HE2 PHE A 5 1.818 3.052 -3.412 1.00 21.24 H new ATOM 0 HZ PHE A 5 1.896 5.257 -4.504 1.00 34.31 H new ATOM 89 N LYS A 6 6.797 3.132 -5.771 1.00 44.12 N ATOM 90 CA LYS A 6 7.528 4.364 -6.044 1.00 52.21 C ATOM 91 C LYS A 6 9.014 4.083 -6.243 1.00 12.22 C ATOM 92 O LYS A 6 9.668 4.712 -7.075 1.00 21.12 O ATOM 93 CB LYS A 6 7.335 5.360 -4.898 1.00 50.13 C ATOM 94 CG LYS A 6 5.932 5.938 -4.824 1.00 43.14 C ATOM 95 CD LYS A 6 5.550 6.641 -6.116 1.00 72.53 C ATOM 96 CE LYS A 6 4.443 7.659 -5.890 1.00 41.24 C ATOM 97 NZ LYS A 6 4.948 8.886 -5.213 1.00 70.41 N ATOM 0 H LYS A 6 6.401 3.076 -4.833 1.00 44.12 H new ATOM 0 HA LYS A 6 7.132 4.796 -6.963 1.00 52.21 H new ATOM 0 HB2 LYS A 6 7.565 4.865 -3.955 1.00 50.13 H new ATOM 0 HB3 LYS A 6 8.049 6.175 -5.012 1.00 50.13 H new ATOM 0 HG2 LYS A 6 5.219 5.140 -4.618 1.00 43.14 H new ATOM 0 HG3 LYS A 6 5.871 6.642 -3.994 1.00 43.14 H new ATOM 0 HD2 LYS A 6 6.425 7.140 -6.533 1.00 72.53 H new ATOM 0 HD3 LYS A 6 5.224 5.904 -6.850 1.00 72.53 H new ATOM 0 HE2 LYS A 6 3.997 7.930 -6.847 1.00 41.24 H new ATOM 0 HE3 LYS A 6 3.654 7.210 -5.287 1.00 41.24 H new ATOM 0 HZ1 LYS A 6 4.223 9.631 -5.258 1.00 70.41 H new ATOM 0 HZ2 LYS A 6 5.162 8.671 -4.218 1.00 70.41 H new ATOM 0 HZ3 LYS A 6 5.812 9.215 -5.689 1.00 70.41 H new ATOM 111 N ARG A 7 9.540 3.134 -5.475 1.00 12.50 N ATOM 112 CA ARG A 7 10.949 2.770 -5.567 1.00 55.54 C ATOM 113 C ARG A 7 11.180 1.778 -6.703 1.00 43.33 C ATOM 114 O ARG A 7 12.234 1.784 -7.339 1.00 51.32 O ATOM 115 CB ARG A 7 11.430 2.170 -4.245 1.00 51.03 C ATOM 116 CG ARG A 7 12.911 1.827 -4.236 1.00 35.34 C ATOM 117 CD ARG A 7 13.260 0.898 -3.083 1.00 14.42 C ATOM 118 NE ARG A 7 14.671 0.524 -3.090 1.00 2.14 N ATOM 119 CZ ARG A 7 15.151 -0.544 -2.463 1.00 62.42 C ATOM 120 NH1 ARG A 7 14.337 -1.340 -1.784 1.00 71.31 N ATOM 121 NH2 ARG A 7 16.448 -0.819 -2.516 1.00 4.10 N ATOM 0 H ARG A 7 9.012 2.603 -4.782 1.00 12.50 H new ATOM 0 HA ARG A 7 11.520 3.675 -5.776 1.00 55.54 H new ATOM 0 HB2 ARG A 7 11.224 2.875 -3.439 1.00 51.03 H new ATOM 0 HB3 ARG A 7 10.855 1.268 -4.034 1.00 51.03 H new ATOM 0 HG2 ARG A 7 13.182 1.355 -5.180 1.00 35.34 H new ATOM 0 HG3 ARG A 7 13.497 2.743 -4.158 1.00 35.34 H new ATOM 0 HD2 ARG A 7 13.019 1.386 -2.139 1.00 14.42 H new ATOM 0 HD3 ARG A 7 12.646 -0.001 -3.143 1.00 14.42 H new ATOM 0 HE ARG A 7 15.324 1.115 -3.604 1.00 2.14 H new ATOM 0 HH11 ARG A 7 13.339 -1.133 -1.742 1.00 71.31 H new ATOM 0 HH12 ARG A 7 14.709 -2.159 -1.304 1.00 71.31 H new ATOM 0 HH21 ARG A 7 17.078 -0.210 -3.039 1.00 4.10 H new ATOM 0 HH22 ARG A 7 16.815 -1.639 -2.034 1.00 4.10 H new ATOM 135 N GLN A 8 10.189 0.928 -6.951 1.00 2.11 N ATOM 136 CA GLN A 8 10.286 -0.070 -8.009 1.00 23.40 C ATOM 137 C GLN A 8 10.033 0.558 -9.375 1.00 44.04 C ATOM 138 O GLN A 8 10.475 0.038 -10.400 1.00 42.13 O ATOM 139 CB GLN A 8 9.289 -1.204 -7.763 1.00 53.40 C ATOM 140 CG GLN A 8 9.845 -2.583 -8.078 1.00 10.14 C ATOM 141 CD GLN A 8 9.217 -3.672 -7.231 1.00 23.34 C ATOM 142 OE1 GLN A 8 8.284 -4.349 -7.662 1.00 34.43 O ATOM 143 NE2 GLN A 8 9.728 -3.848 -6.017 1.00 42.35 N ATOM 0 H GLN A 8 9.310 0.911 -6.434 1.00 2.11 H new ATOM 0 HA GLN A 8 11.297 -0.476 -7.998 1.00 23.40 H new ATOM 0 HB2 GLN A 8 8.973 -1.179 -6.720 1.00 53.40 H new ATOM 0 HB3 GLN A 8 8.400 -1.033 -8.370 1.00 53.40 H new ATOM 0 HG2 GLN A 8 9.678 -2.806 -9.132 1.00 10.14 H new ATOM 0 HG3 GLN A 8 10.923 -2.581 -7.919 1.00 10.14 H new ATOM 0 HE21 GLN A 8 10.502 -3.264 -5.700 1.00 42.35 H new ATOM 0 HE22 GLN A 8 9.346 -4.567 -5.402 1.00 42.35 H new ATOM 152 N TYR A 9 9.320 1.678 -9.383 1.00 11.43 N ATOM 153 CA TYR A 9 9.006 2.376 -10.624 1.00 14.44 C ATOM 154 C TYR A 9 10.155 3.288 -11.042 1.00 63.44 C ATOM 155 O TYR A 9 10.420 3.468 -12.231 1.00 72.33 O ATOM 156 CB TYR A 9 7.724 3.195 -10.462 1.00 52.32 C ATOM 157 CG TYR A 9 6.461 2.373 -10.580 1.00 73.32 C ATOM 158 CD1 TYR A 9 6.477 1.002 -10.355 1.00 21.15 C ATOM 159 CD2 TYR A 9 5.250 2.967 -10.917 1.00 24.34 C ATOM 160 CE1 TYR A 9 5.326 0.246 -10.462 1.00 54.51 C ATOM 161 CE2 TYR A 9 4.094 2.219 -11.025 1.00 14.41 C ATOM 162 CZ TYR A 9 4.136 0.860 -10.797 1.00 64.32 C ATOM 163 OH TYR A 9 2.987 0.111 -10.904 1.00 31.21 O ATOM 0 H TYR A 9 8.948 2.123 -8.544 1.00 11.43 H new ATOM 0 HA TYR A 9 8.857 1.629 -11.404 1.00 14.44 H new ATOM 0 HB2 TYR A 9 7.738 3.687 -9.489 1.00 52.32 H new ATOM 0 HB3 TYR A 9 7.707 3.981 -11.217 1.00 52.32 H new ATOM 0 HD1 TYR A 9 7.406 0.519 -10.092 1.00 21.15 H new ATOM 0 HD2 TYR A 9 5.213 4.031 -11.097 1.00 24.34 H new ATOM 0 HE1 TYR A 9 5.357 -0.819 -10.285 1.00 54.51 H new ATOM 0 HE2 TYR A 9 3.161 2.697 -11.287 1.00 14.41 H new ATOM 0 HH TYR A 9 2.238 0.694 -11.146 1.00 31.21 H new ATOM 173 N LYS A 10 10.837 3.860 -10.056 1.00 51.30 N ATOM 174 CA LYS A 10 11.960 4.752 -10.319 1.00 23.03 C ATOM 175 C LYS A 10 13.208 3.959 -10.695 1.00 11.02 C ATOM 176 O LYS A 10 14.107 4.476 -11.358 1.00 1.32 O ATOM 177 CB LYS A 10 12.246 5.621 -9.092 1.00 30.12 C ATOM 178 CG LYS A 10 13.314 6.675 -9.328 1.00 54.13 C ATOM 179 CD LYS A 10 12.821 8.062 -8.951 1.00 1.12 C ATOM 180 CE LYS A 10 13.900 8.861 -8.235 1.00 34.20 C ATOM 181 NZ LYS A 10 13.600 10.320 -8.234 1.00 24.45 N ATOM 0 H LYS A 10 10.632 3.722 -9.067 1.00 51.30 H new ATOM 0 HA LYS A 10 11.692 5.395 -11.158 1.00 23.03 H new ATOM 0 HB2 LYS A 10 11.324 6.113 -8.783 1.00 30.12 H new ATOM 0 HB3 LYS A 10 12.557 4.979 -8.267 1.00 30.12 H new ATOM 0 HG2 LYS A 10 14.202 6.432 -8.744 1.00 54.13 H new ATOM 0 HG3 LYS A 10 13.610 6.666 -10.377 1.00 54.13 H new ATOM 0 HD2 LYS A 10 12.508 8.595 -9.849 1.00 1.12 H new ATOM 0 HD3 LYS A 10 11.944 7.976 -8.309 1.00 1.12 H new ATOM 0 HE2 LYS A 10 13.992 8.508 -7.208 1.00 34.20 H new ATOM 0 HE3 LYS A 10 14.861 8.688 -8.719 1.00 34.20 H new ATOM 0 HZ1 LYS A 10 14.358 10.830 -7.737 1.00 24.45 H new ATOM 0 HZ2 LYS A 10 13.537 10.662 -9.214 1.00 24.45 H new ATOM 0 HZ3 LYS A 10 12.695 10.488 -7.750 1.00 24.45 H new ATOM 195 N ASP A 11 13.255 2.702 -10.269 1.00 32.32 N ATOM 196 CA ASP A 11 14.391 1.837 -10.563 1.00 63.53 C ATOM 197 C ASP A 11 14.323 1.318 -11.996 1.00 54.35 C ATOM 198 O ASP A 11 15.349 1.125 -12.647 1.00 4.42 O ATOM 199 CB ASP A 11 14.432 0.662 -9.585 1.00 25.04 C ATOM 200 CG ASP A 11 14.901 1.075 -8.203 1.00 43.54 C ATOM 201 OD1 ASP A 11 15.426 2.200 -8.068 1.00 0.35 O ATOM 202 OD2 ASP A 11 14.744 0.274 -7.258 1.00 64.25 O ATOM 0 H ASP A 11 12.519 2.259 -9.719 1.00 32.32 H new ATOM 0 HA ASP A 11 15.302 2.426 -10.451 1.00 63.53 H new ATOM 0 HB2 ASP A 11 13.439 0.220 -9.511 1.00 25.04 H new ATOM 0 HB3 ASP A 11 15.096 -0.109 -9.976 1.00 25.04 H new ATOM 207 N MET A 12 13.106 1.094 -12.482 1.00 12.24 N ATOM 208 CA MET A 12 12.904 0.598 -13.838 1.00 52.20 C ATOM 209 C MET A 12 12.935 1.743 -14.846 1.00 32.03 C ATOM 210 O MET A 12 13.259 1.543 -16.016 1.00 12.10 O ATOM 211 CB MET A 12 11.572 -0.149 -13.938 1.00 3.41 C ATOM 212 CG MET A 12 10.374 0.686 -13.516 1.00 2.24 C ATOM 213 SD MET A 12 8.815 -0.206 -13.674 1.00 64.13 S ATOM 214 CE MET A 12 9.145 -1.647 -12.662 1.00 43.35 C ATOM 0 H MET A 12 12.245 1.248 -11.957 1.00 12.24 H new ATOM 0 HA MET A 12 13.717 -0.090 -14.071 1.00 52.20 H new ATOM 0 HB2 MET A 12 11.428 -0.483 -14.966 1.00 3.41 H new ATOM 0 HB3 MET A 12 11.619 -1.043 -13.316 1.00 3.41 H new ATOM 0 HG2 MET A 12 10.503 1.003 -12.481 1.00 2.24 H new ATOM 0 HG3 MET A 12 10.334 1.590 -14.124 1.00 2.24 H new ATOM 0 HE1 MET A 12 9.270 -2.520 -13.302 1.00 43.35 H new ATOM 0 HE2 MET A 12 10.056 -1.486 -12.086 1.00 43.35 H new ATOM 0 HE3 MET A 12 8.310 -1.812 -11.981 1.00 43.35 H new ATOM 224 N MET A 13 12.596 2.942 -14.383 1.00 74.12 N ATOM 225 CA MET A 13 12.586 4.118 -15.245 1.00 51.30 C ATOM 226 C MET A 13 14.007 4.561 -15.577 1.00 5.15 C ATOM 227 O MET A 13 14.216 5.417 -16.436 1.00 4.43 O ATOM 228 CB MET A 13 11.826 5.263 -14.572 1.00 43.34 C ATOM 229 CG MET A 13 10.352 5.312 -14.939 1.00 11.43 C ATOM 230 SD MET A 13 9.947 6.708 -16.006 1.00 3.42 S ATOM 231 CE MET A 13 8.169 6.785 -15.804 1.00 22.22 C ATOM 0 H MET A 13 12.325 3.124 -13.417 1.00 74.12 H new ATOM 0 HA MET A 13 12.081 3.853 -16.174 1.00 51.30 H new ATOM 0 HB2 MET A 13 11.920 5.164 -13.491 1.00 43.34 H new ATOM 0 HB3 MET A 13 12.292 6.209 -14.847 1.00 43.34 H new ATOM 0 HG2 MET A 13 10.076 4.384 -15.440 1.00 11.43 H new ATOM 0 HG3 MET A 13 9.757 5.372 -14.028 1.00 11.43 H new ATOM 0 HE1 MET A 13 7.770 7.602 -16.405 1.00 22.22 H new ATOM 0 HE2 MET A 13 7.725 5.844 -16.130 1.00 22.22 H new ATOM 0 HE3 MET A 13 7.929 6.955 -14.754 1.00 22.22 H new HETATM 241 N SEP A 14 14.981 3.972 -14.890 1.00 3.55 N HETATM 242 CA SEP A 14 16.383 4.310 -15.109 1.00 30.35 C HETATM 243 CB SEP A 14 17.134 4.349 -13.776 1.00 41.43 C HETATM 244 OG SEP A 14 18.475 4.768 -13.959 1.00 44.24 O HETATM 245 C SEP A 14 17.043 3.305 -16.048 1.00 21.12 C HETATM 246 O SEP A 14 17.919 3.660 -16.836 1.00 74.53 O HETATM 0 HB3 SEP A 14 16.628 5.028 -13.090 1.00 41.43 H new HETATM 0 HB2 SEP A 14 17.118 3.361 -13.317 1.00 41.43 H new HETATM 0 HA SEP A 14 16.426 5.296 -15.571 1.00 30.35 H new HETATM 0 H SEP A 14 14.639 3.802 -13.944 1.00 3.55 H new ATOM 251 N GLU A 15 16.616 2.049 -15.956 1.00 10.30 N ATOM 252 CA GLU A 15 17.166 0.993 -16.797 1.00 21.43 C ATOM 253 C GLU A 15 16.364 0.851 -18.087 1.00 44.45 C ATOM 254 O GLU A 15 16.926 0.622 -19.158 1.00 31.12 O ATOM 255 CB GLU A 15 17.176 -0.338 -16.041 1.00 55.12 C ATOM 256 CG GLU A 15 15.836 -0.694 -15.419 1.00 11.12 C ATOM 257 CD GLU A 15 15.830 -2.077 -14.798 1.00 24.24 C ATOM 258 OE1 GLU A 15 16.634 -2.316 -13.872 1.00 52.20 O ATOM 259 OE2 GLU A 15 15.022 -2.921 -15.238 1.00 33.24 O ATOM 0 H GLU A 15 15.892 1.739 -15.308 1.00 10.30 H new ATOM 0 HA GLU A 15 18.190 1.265 -17.054 1.00 21.43 H new ATOM 0 HB2 GLU A 15 17.472 -1.133 -16.725 1.00 55.12 H new ATOM 0 HB3 GLU A 15 17.931 -0.295 -15.256 1.00 55.12 H new ATOM 0 HG2 GLU A 15 15.586 0.044 -14.656 1.00 11.12 H new ATOM 0 HG3 GLU A 15 15.059 -0.639 -16.182 1.00 11.12 H new ATOM 266 N GLY A 16 15.047 0.990 -17.977 1.00 74.01 N ATOM 267 CA GLY A 16 14.188 0.874 -19.142 1.00 4.14 C ATOM 268 C GLY A 16 14.352 -0.455 -19.852 1.00 51.44 C ATOM 269 O GLY A 16 14.017 -0.582 -21.029 1.00 70.43 O ATOM 0 H GLY A 16 14.559 1.181 -17.102 1.00 74.01 H new ATOM 0 HA2 GLY A 16 13.148 0.994 -18.837 1.00 4.14 H new ATOM 0 HA3 GLY A 16 14.411 1.684 -19.837 1.00 4.14 H new ATOM 273 N GLY A 17 14.871 -1.448 -19.136 1.00 53.42 N ATOM 274 CA GLY A 17 15.071 -2.760 -19.723 1.00 11.30 C ATOM 275 C GLY A 17 16.519 -3.206 -19.666 1.00 15.50 C ATOM 276 O GLY A 17 16.872 -4.149 -18.959 1.00 63.41 O ATOM 0 H GLY A 17 15.156 -1.367 -18.160 1.00 53.42 H new ATOM 0 HA2 GLY A 17 14.449 -3.487 -19.201 1.00 11.30 H new ATOM 0 HA3 GLY A 17 14.739 -2.745 -20.761 1.00 11.30 H new ATOM 280 N PRO A 18 17.384 -2.518 -20.426 1.00 71.00 N ATOM 281 CA PRO A 18 18.815 -2.831 -20.477 1.00 71.52 C ATOM 282 C PRO A 18 19.531 -2.485 -19.176 1.00 61.23 C ATOM 283 O PRO A 18 18.958 -1.889 -18.264 1.00 24.11 O ATOM 284 CB PRO A 18 19.330 -1.954 -21.621 1.00 14.11 C ATOM 285 CG PRO A 18 18.369 -0.817 -21.688 1.00 72.42 C ATOM 286 CD PRO A 18 17.032 -1.381 -21.294 1.00 31.45 C ATOM 0 HA PRO A 18 18.994 -3.896 -20.625 1.00 71.52 H new ATOM 0 HB2 PRO A 18 20.344 -1.605 -21.427 1.00 14.11 H new ATOM 0 HB3 PRO A 18 19.358 -2.505 -22.561 1.00 14.11 H new ATOM 0 HG2 PRO A 18 18.667 -0.014 -21.014 1.00 72.42 H new ATOM 0 HG3 PRO A 18 18.334 -0.395 -22.692 1.00 72.42 H new ATOM 0 HD2 PRO A 18 16.425 -0.645 -20.766 1.00 31.45 H new ATOM 0 HD3 PRO A 18 16.459 -1.702 -22.164 1.00 31.45 H new ATOM 294 N PRO A 19 20.814 -2.866 -19.087 1.00 21.14 N ATOM 295 CA PRO A 19 21.636 -2.605 -17.901 1.00 63.14 C ATOM 296 C PRO A 19 21.962 -1.125 -17.737 1.00 3.44 C ATOM 297 O PRO A 19 23.123 -0.723 -17.809 1.00 12.23 O ATOM 298 CB PRO A 19 22.912 -3.407 -18.171 1.00 41.33 C ATOM 299 CG PRO A 19 22.984 -3.515 -19.655 1.00 64.43 C ATOM 300 CD PRO A 19 21.561 -3.580 -20.136 1.00 30.44 C ATOM 0 HA PRO A 19 21.125 -2.887 -16.980 1.00 63.14 H new ATOM 0 HB2 PRO A 19 23.790 -2.902 -17.768 1.00 41.33 H new ATOM 0 HB3 PRO A 19 22.868 -4.391 -17.704 1.00 41.33 H new ATOM 0 HG2 PRO A 19 23.502 -2.657 -20.084 1.00 64.43 H new ATOM 0 HG3 PRO A 19 23.538 -4.404 -19.955 1.00 64.43 H new ATOM 0 HD2 PRO A 19 21.443 -3.103 -21.109 1.00 30.44 H new ATOM 0 HD3 PRO A 19 21.219 -4.610 -20.243 1.00 30.44 H new ATOM 308 N GLY A 20 20.930 -0.317 -17.514 1.00 53.13 N ATOM 309 CA GLY A 20 21.128 1.110 -17.342 1.00 51.34 C ATOM 310 C GLY A 20 21.583 1.790 -18.618 1.00 54.44 C ATOM 311 O GLY A 20 22.483 2.629 -18.596 1.00 20.11 O ATOM 0 H GLY A 20 19.960 -0.626 -17.449 1.00 53.13 H new ATOM 0 HA2 GLY A 20 20.197 1.565 -17.004 1.00 51.34 H new ATOM 0 HA3 GLY A 20 21.868 1.279 -16.560 1.00 51.34 H new ATOM 315 N ALA A 21 20.960 1.427 -19.735 1.00 13.51 N ATOM 316 CA ALA A 21 21.305 2.009 -21.026 1.00 64.21 C ATOM 317 C ALA A 21 20.356 3.146 -21.388 1.00 4.31 C ATOM 318 O ALA A 21 20.753 4.310 -21.421 1.00 45.42 O ATOM 319 CB ALA A 21 21.287 0.939 -22.108 1.00 42.32 C ATOM 0 H ALA A 21 20.214 0.733 -19.771 1.00 13.51 H new ATOM 0 HA ALA A 21 22.311 2.421 -20.954 1.00 64.21 H new ATOM 0 HB1 ALA A 21 21.546 1.387 -23.067 1.00 42.32 H new ATOM 0 HB2 ALA A 21 22.011 0.162 -21.863 1.00 42.32 H new ATOM 0 HB3 ALA A 21 20.291 0.501 -22.170 1.00 42.32 H new ATOM 325 N GLU A 22 19.102 2.801 -21.659 1.00 34.44 N ATOM 326 CA GLU A 22 18.097 3.794 -22.020 1.00 2.24 C ATOM 327 C GLU A 22 16.994 3.859 -20.968 1.00 15.02 C ATOM 328 O GLU A 22 16.623 2.856 -20.357 1.00 61.15 O ATOM 329 CB GLU A 22 17.494 3.469 -23.388 1.00 25.22 C ATOM 330 CG GLU A 22 18.079 4.294 -24.522 1.00 72.31 C ATOM 331 CD GLU A 22 17.434 3.986 -25.860 1.00 22.23 C ATOM 332 OE1 GLU A 22 16.515 3.141 -25.894 1.00 11.01 O ATOM 333 OE2 GLU A 22 17.849 4.589 -26.872 1.00 33.45 O ATOM 0 H GLU A 22 18.757 1.841 -21.636 1.00 34.44 H new ATOM 0 HA GLU A 22 18.586 4.767 -22.069 1.00 2.24 H new ATOM 0 HB2 GLU A 22 17.649 2.411 -23.602 1.00 25.22 H new ATOM 0 HB3 GLU A 22 16.417 3.632 -23.349 1.00 25.22 H new ATOM 0 HG2 GLU A 22 17.954 5.353 -24.298 1.00 72.31 H new ATOM 0 HG3 GLU A 22 19.151 4.106 -24.588 1.00 72.31 H new ATOM 340 N PRO A 23 16.455 5.068 -20.750 1.00 21.05 N ATOM 341 CA PRO A 23 15.386 5.294 -19.772 1.00 24.21 C ATOM 342 C PRO A 23 14.063 4.674 -20.207 1.00 14.53 C ATOM 343 O PRO A 23 13.668 4.783 -21.367 1.00 44.44 O ATOM 344 CB PRO A 23 15.271 6.819 -19.718 1.00 42.24 C ATOM 345 CG PRO A 23 15.777 7.284 -21.040 1.00 74.15 C ATOM 346 CD PRO A 23 16.848 6.307 -21.441 1.00 12.53 C ATOM 0 HA PRO A 23 15.611 4.836 -18.809 1.00 24.21 H new ATOM 0 HB2 PRO A 23 14.240 7.133 -19.556 1.00 42.24 H new ATOM 0 HB3 PRO A 23 15.862 7.232 -18.900 1.00 42.24 H new ATOM 0 HG2 PRO A 23 14.975 7.309 -21.778 1.00 74.15 H new ATOM 0 HG3 PRO A 23 16.178 8.295 -20.971 1.00 74.15 H new ATOM 0 HD2 PRO A 23 16.883 6.171 -22.522 1.00 12.53 H new ATOM 0 HD3 PRO A 23 17.837 6.644 -21.130 1.00 12.53 H new ATOM 354 N GLN A 24 13.381 4.026 -19.268 1.00 24.42 N ATOM 355 CA GLN A 24 12.102 3.389 -19.556 1.00 34.03 C ATOM 356 C GLN A 24 11.376 4.111 -20.686 1.00 44.33 C ATOM 357 O GLN A 24 10.743 5.145 -20.471 1.00 51.21 O ATOM 358 CB GLN A 24 11.225 3.369 -18.302 1.00 72.44 C ATOM 359 CG GLN A 24 9.776 2.999 -18.579 1.00 45.21 C ATOM 360 CD GLN A 24 9.096 2.368 -17.380 1.00 51.23 C ATOM 361 OE1 GLN A 24 8.299 3.010 -16.695 1.00 42.12 O ATOM 362 NE2 GLN A 24 9.407 1.104 -17.120 1.00 73.45 N ATOM 0 H GLN A 24 13.693 3.928 -18.302 1.00 24.42 H new ATOM 0 HA GLN A 24 12.298 2.364 -19.871 1.00 34.03 H new ATOM 0 HB2 GLN A 24 11.643 2.659 -17.588 1.00 72.44 H new ATOM 0 HB3 GLN A 24 11.257 4.351 -17.831 1.00 72.44 H new ATOM 0 HG2 GLN A 24 9.227 3.893 -18.875 1.00 45.21 H new ATOM 0 HG3 GLN A 24 9.736 2.307 -19.420 1.00 45.21 H new ATOM 0 HE21 GLN A 24 10.073 0.610 -17.714 1.00 73.45 H new ATOM 0 HE22 GLN A 24 8.980 0.627 -16.326 1.00 73.45 H new TER 371 GLN A 24