USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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 12 MET CE :methyl 164:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 GLN : amide:sc= -4.1 K(o=-4.1,f=-7.3!) USER MOD Single : A 1 LYS N :NH3+ 170:sc= -0.471 (180deg=-0.686) 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 X(o=0,f=-0.37) 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.342 0.019 -0.199 1.00 51.41 N ATOM 2 CA LYS A 1 2.113 0.011 -1.436 1.00 63.44 C ATOM 3 C LYS A 1 3.026 -1.210 -1.500 1.00 5.53 C ATOM 4 O LYS A 1 3.752 -1.405 -2.476 1.00 10.22 O ATOM 5 CB LYS A 1 2.945 1.290 -1.552 1.00 22.01 C ATOM 6 CG LYS A 1 3.643 1.680 -0.261 1.00 2.34 C ATOM 7 CD LYS A 1 5.031 2.241 -0.524 1.00 73.22 C ATOM 8 CE LYS A 1 5.167 3.661 0.002 1.00 41.51 C ATOM 9 NZ LYS A 1 6.262 4.404 -0.683 1.00 32.45 N ATOM 0 H1 LYS A 1 0.859 0.934 -0.097 1.00 51.41 H new ATOM 0 H2 LYS A 1 0.636 -0.744 -0.225 1.00 51.41 H new ATOM 0 H3 LYS A 1 1.980 -0.127 0.609 1.00 51.41 H new ATOM 0 HA LYS A 1 1.413 -0.036 -2.270 1.00 63.44 H new ATOM 0 HB2 LYS A 1 3.693 1.157 -2.334 1.00 22.01 H new ATOM 0 HB3 LYS A 1 2.297 2.108 -1.866 1.00 22.01 H new ATOM 0 HG2 LYS A 1 3.044 2.422 0.268 1.00 2.34 H new ATOM 0 HG3 LYS A 1 3.719 0.809 0.390 1.00 2.34 H new ATOM 0 HD2 LYS A 1 5.778 1.604 -0.051 1.00 73.22 H new ATOM 0 HD3 LYS A 1 5.233 2.228 -1.595 1.00 73.22 H new ATOM 0 HE2 LYS A 1 4.225 4.192 -0.138 1.00 41.51 H new ATOM 0 HE3 LYS A 1 5.362 3.634 1.074 1.00 41.51 H new ATOM 0 HZ1 LYS A 1 6.323 5.368 -0.296 1.00 32.45 H new ATOM 0 HZ2 LYS A 1 7.165 3.912 -0.529 1.00 32.45 H new ATOM 0 HZ3 LYS A 1 6.064 4.452 -1.703 1.00 32.45 H new ATOM 23 N LEU A 2 2.985 -2.028 -0.455 1.00 21.55 N ATOM 24 CA LEU A 2 3.808 -3.231 -0.392 1.00 70.41 C ATOM 25 C LEU A 2 3.510 -4.157 -1.567 1.00 55.02 C ATOM 26 O LEU A 2 4.322 -5.011 -1.920 1.00 12.10 O ATOM 27 CB LEU A 2 3.569 -3.969 0.926 1.00 35.04 C ATOM 28 CG LEU A 2 4.781 -4.681 1.527 1.00 2.11 C ATOM 29 CD1 LEU A 2 5.188 -5.864 0.663 1.00 75.51 C ATOM 30 CD2 LEU A 2 5.943 -3.712 1.688 1.00 42.44 C ATOM 0 H LEU A 2 2.391 -1.881 0.361 1.00 21.55 H new ATOM 0 HA LEU A 2 4.854 -2.928 -0.447 1.00 70.41 H new ATOM 0 HB2 LEU A 2 3.194 -3.253 1.657 1.00 35.04 H new ATOM 0 HB3 LEU A 2 2.781 -4.706 0.769 1.00 35.04 H new ATOM 0 HG LEU A 2 4.506 -5.055 2.513 1.00 2.11 H new ATOM 0 HD11 LEU A 2 6.052 -6.358 1.107 1.00 75.51 H new ATOM 0 HD12 LEU A 2 4.360 -6.570 0.599 1.00 75.51 H new ATOM 0 HD13 LEU A 2 5.444 -5.513 -0.337 1.00 75.51 H new ATOM 0 HD21 LEU A 2 6.797 -4.236 2.117 1.00 42.44 H new ATOM 0 HD22 LEU A 2 6.217 -3.308 0.714 1.00 42.44 H new ATOM 0 HD23 LEU A 2 5.648 -2.897 2.349 1.00 42.44 H new ATOM 42 N GLY A 3 2.338 -3.979 -2.171 1.00 63.53 N ATOM 43 CA GLY A 3 1.954 -4.804 -3.302 1.00 22.42 C ATOM 44 C GLY A 3 2.901 -4.656 -4.476 1.00 24.41 C ATOM 45 O GLY A 3 2.902 -5.481 -5.390 1.00 54.45 O ATOM 0 H GLY A 3 1.649 -3.279 -1.897 1.00 63.53 H new ATOM 0 HA2 GLY A 3 1.925 -5.849 -2.992 1.00 22.42 H new ATOM 0 HA3 GLY A 3 0.945 -4.537 -3.617 1.00 22.42 H new ATOM 49 N PHE A 4 3.710 -3.602 -4.452 1.00 61.14 N ATOM 50 CA PHE A 4 4.665 -3.347 -5.525 1.00 20.13 C ATOM 51 C PHE A 4 5.929 -4.181 -5.337 1.00 3.54 C ATOM 52 O PHE A 4 6.532 -4.643 -6.306 1.00 13.41 O ATOM 53 CB PHE A 4 5.023 -1.860 -5.574 1.00 63.43 C ATOM 54 CG PHE A 4 6.491 -1.604 -5.763 1.00 1.52 C ATOM 55 CD1 PHE A 4 7.107 -1.883 -6.972 1.00 41.02 C ATOM 56 CD2 PHE A 4 7.255 -1.082 -4.731 1.00 72.20 C ATOM 57 CE1 PHE A 4 8.458 -1.648 -7.148 1.00 33.22 C ATOM 58 CE2 PHE A 4 8.606 -0.845 -4.901 1.00 51.10 C ATOM 59 CZ PHE A 4 9.208 -1.127 -6.112 1.00 32.45 C ATOM 0 H PHE A 4 3.724 -2.911 -3.702 1.00 61.14 H new ATOM 0 HA PHE A 4 4.200 -3.633 -6.468 1.00 20.13 H new ATOM 0 HB2 PHE A 4 4.472 -1.388 -6.388 1.00 63.43 H new ATOM 0 HB3 PHE A 4 4.695 -1.385 -4.649 1.00 63.43 H new ATOM 0 HD1 PHE A 4 6.525 -2.289 -7.786 1.00 41.02 H new ATOM 0 HD2 PHE A 4 6.789 -0.858 -3.783 1.00 72.20 H new ATOM 0 HE1 PHE A 4 8.927 -1.872 -8.095 1.00 33.22 H new ATOM 0 HE2 PHE A 4 9.190 -0.440 -4.088 1.00 51.10 H new ATOM 0 HZ PHE A 4 10.263 -0.940 -6.248 1.00 32.45 H new ATOM 69 N PHE A 5 6.326 -4.368 -4.082 1.00 41.03 N ATOM 70 CA PHE A 5 7.519 -5.144 -3.766 1.00 24.02 C ATOM 71 C PHE A 5 7.341 -6.605 -4.168 1.00 74.02 C ATOM 72 O PHE A 5 8.144 -7.157 -4.921 1.00 14.31 O ATOM 73 CB PHE A 5 7.833 -5.050 -2.271 1.00 44.32 C ATOM 74 CG PHE A 5 8.106 -3.649 -1.803 1.00 52.32 C ATOM 75 CD1 PHE A 5 7.071 -2.740 -1.656 1.00 14.30 C ATOM 76 CD2 PHE A 5 9.397 -3.241 -1.511 1.00 3.30 C ATOM 77 CE1 PHE A 5 7.318 -1.450 -1.225 1.00 53.21 C ATOM 78 CE2 PHE A 5 9.650 -1.952 -1.079 1.00 65.44 C ATOM 79 CZ PHE A 5 8.610 -1.055 -0.937 1.00 73.55 C ATOM 0 H PHE A 5 5.839 -3.993 -3.268 1.00 41.03 H new ATOM 0 HA PHE A 5 8.352 -4.729 -4.333 1.00 24.02 H new ATOM 0 HB2 PHE A 5 6.995 -5.457 -1.705 1.00 44.32 H new ATOM 0 HB3 PHE A 5 8.699 -5.674 -2.050 1.00 44.32 H new ATOM 0 HD1 PHE A 5 6.059 -3.043 -1.881 1.00 14.30 H new ATOM 0 HD2 PHE A 5 10.215 -3.937 -1.622 1.00 3.30 H new ATOM 0 HE1 PHE A 5 6.502 -0.752 -1.114 1.00 53.21 H new ATOM 0 HE2 PHE A 5 10.661 -1.647 -0.853 1.00 65.44 H new ATOM 0 HZ PHE A 5 8.806 -0.047 -0.602 1.00 73.55 H new ATOM 89 N LYS A 6 6.282 -7.227 -3.660 1.00 51.14 N ATOM 90 CA LYS A 6 5.995 -8.623 -3.966 1.00 31.52 C ATOM 91 C LYS A 6 5.897 -8.842 -5.472 1.00 61.02 C ATOM 92 O LYS A 6 5.918 -9.978 -5.947 1.00 15.14 O ATOM 93 CB LYS A 6 4.692 -9.057 -3.291 1.00 75.01 C ATOM 94 CG LYS A 6 4.597 -8.649 -1.831 1.00 43.11 C ATOM 95 CD LYS A 6 5.937 -8.785 -1.126 1.00 74.34 C ATOM 96 CE LYS A 6 5.760 -8.999 0.369 1.00 3.52 C ATOM 97 NZ LYS A 6 5.693 -10.444 0.719 1.00 25.43 N ATOM 0 H LYS A 6 5.608 -6.786 -3.034 1.00 51.14 H new ATOM 0 HA LYS A 6 6.816 -9.229 -3.582 1.00 31.52 H new ATOM 0 HB2 LYS A 6 3.851 -8.628 -3.835 1.00 75.01 H new ATOM 0 HB3 LYS A 6 4.599 -10.141 -3.363 1.00 75.01 H new ATOM 0 HG2 LYS A 6 4.252 -7.617 -1.762 1.00 43.11 H new ATOM 0 HG3 LYS A 6 3.855 -9.268 -1.327 1.00 43.11 H new ATOM 0 HD2 LYS A 6 6.490 -9.622 -1.552 1.00 74.34 H new ATOM 0 HD3 LYS A 6 6.533 -7.889 -1.298 1.00 74.34 H new ATOM 0 HE2 LYS A 6 6.589 -8.534 0.903 1.00 3.52 H new ATOM 0 HE3 LYS A 6 4.848 -8.502 0.701 1.00 3.52 H new ATOM 0 HZ1 LYS A 6 5.572 -10.547 1.747 1.00 25.43 H new ATOM 0 HZ2 LYS A 6 4.887 -10.883 0.230 1.00 25.43 H new ATOM 0 HZ3 LYS A 6 6.573 -10.914 0.425 1.00 25.43 H new ATOM 111 N ARG A 7 5.792 -7.748 -6.219 1.00 4.42 N ATOM 112 CA ARG A 7 5.692 -7.820 -7.671 1.00 71.44 C ATOM 113 C ARG A 7 7.057 -8.087 -8.298 1.00 44.32 C ATOM 114 O ARG A 7 7.207 -8.989 -9.121 1.00 60.05 O ATOM 115 CB ARG A 7 5.107 -6.521 -8.229 1.00 64.43 C ATOM 116 CG ARG A 7 4.701 -6.615 -9.691 1.00 3.40 C ATOM 117 CD ARG A 7 3.736 -7.765 -9.929 1.00 14.05 C ATOM 118 NE ARG A 7 2.567 -7.349 -10.700 1.00 4.41 N ATOM 119 CZ ARG A 7 1.585 -6.606 -10.202 1.00 72.13 C ATOM 120 NH1 ARG A 7 1.630 -6.200 -8.941 1.00 34.11 N ATOM 121 NH2 ARG A 7 0.555 -6.268 -10.967 1.00 54.32 N ATOM 0 H ARG A 7 5.774 -6.800 -5.842 1.00 4.42 H new ATOM 0 HA ARG A 7 5.028 -8.647 -7.923 1.00 71.44 H new ATOM 0 HB2 ARG A 7 4.236 -6.240 -7.636 1.00 64.43 H new ATOM 0 HB3 ARG A 7 5.841 -5.723 -8.115 1.00 64.43 H new ATOM 0 HG2 ARG A 7 4.237 -5.679 -10.002 1.00 3.40 H new ATOM 0 HG3 ARG A 7 5.589 -6.750 -10.308 1.00 3.40 H new ATOM 0 HD2 ARG A 7 4.252 -8.567 -10.457 1.00 14.05 H new ATOM 0 HD3 ARG A 7 3.412 -8.171 -8.970 1.00 14.05 H new ATOM 0 HE ARG A 7 2.501 -7.645 -11.674 1.00 4.41 H new ATOM 0 HH11 ARG A 7 2.420 -6.458 -8.350 1.00 34.11 H new ATOM 0 HH12 ARG A 7 0.874 -5.630 -8.562 1.00 34.11 H new ATOM 0 HH21 ARG A 7 0.517 -6.579 -11.938 1.00 54.32 H new ATOM 0 HH22 ARG A 7 -0.199 -5.697 -10.584 1.00 54.32 H new ATOM 135 N GLN A 8 8.049 -7.295 -7.903 1.00 11.15 N ATOM 136 CA GLN A 8 9.401 -7.445 -8.427 1.00 3.02 C ATOM 137 C GLN A 8 10.233 -8.359 -7.534 1.00 21.45 C ATOM 138 O GLN A 8 11.248 -8.907 -7.963 1.00 64.52 O ATOM 139 CB GLN A 8 10.078 -6.079 -8.549 1.00 50.42 C ATOM 140 CG GLN A 8 11.053 -5.984 -9.712 1.00 30.53 C ATOM 141 CD GLN A 8 11.612 -4.587 -9.893 1.00 30.01 C ATOM 142 OE1 GLN A 8 11.781 -3.843 -8.926 1.00 72.31 O ATOM 143 NE2 GLN A 8 11.903 -4.222 -11.136 1.00 71.10 N ATOM 0 H GLN A 8 7.941 -6.543 -7.222 1.00 11.15 H new ATOM 0 HA GLN A 8 9.332 -7.898 -9.416 1.00 3.02 H new ATOM 0 HB2 GLN A 8 9.312 -5.312 -8.665 1.00 50.42 H new ATOM 0 HB3 GLN A 8 10.609 -5.862 -7.622 1.00 50.42 H new ATOM 0 HG2 GLN A 8 11.875 -6.682 -9.550 1.00 30.53 H new ATOM 0 HG3 GLN A 8 10.550 -6.291 -10.629 1.00 30.53 H new ATOM 0 HE21 GLN A 8 11.747 -4.871 -11.908 1.00 71.10 H new ATOM 0 HE22 GLN A 8 12.282 -3.293 -11.319 1.00 71.10 H new ATOM 152 N TYR A 9 9.797 -8.519 -6.289 1.00 75.12 N ATOM 153 CA TYR A 9 10.503 -9.365 -5.334 1.00 75.02 C ATOM 154 C TYR A 9 10.175 -10.837 -5.564 1.00 35.20 C ATOM 155 O TYR A 9 11.062 -11.690 -5.569 1.00 21.43 O ATOM 156 CB TYR A 9 10.139 -8.967 -3.903 1.00 31.43 C ATOM 157 CG TYR A 9 10.934 -7.792 -3.380 1.00 54.13 C ATOM 158 CD1 TYR A 9 10.683 -6.503 -3.834 1.00 1.42 C ATOM 159 CD2 TYR A 9 11.935 -7.970 -2.434 1.00 64.54 C ATOM 160 CE1 TYR A 9 11.407 -5.425 -3.360 1.00 61.50 C ATOM 161 CE2 TYR A 9 12.663 -6.899 -1.954 1.00 23.20 C ATOM 162 CZ TYR A 9 12.396 -5.629 -2.420 1.00 14.11 C ATOM 163 OH TYR A 9 13.119 -4.559 -1.945 1.00 25.31 O ATOM 0 H TYR A 9 8.958 -8.074 -5.918 1.00 75.12 H new ATOM 0 HA TYR A 9 11.573 -9.223 -5.483 1.00 75.02 H new ATOM 0 HB2 TYR A 9 9.077 -8.724 -3.861 1.00 31.43 H new ATOM 0 HB3 TYR A 9 10.296 -9.822 -3.246 1.00 31.43 H new ATOM 0 HD1 TYR A 9 9.909 -6.341 -4.570 1.00 1.42 H new ATOM 0 HD2 TYR A 9 12.148 -8.963 -2.067 1.00 64.54 H new ATOM 0 HE1 TYR A 9 11.200 -4.429 -3.723 1.00 61.50 H new ATOM 0 HE2 TYR A 9 13.437 -7.055 -1.218 1.00 23.20 H new ATOM 0 HH TYR A 9 13.775 -4.873 -1.288 1.00 25.31 H new ATOM 173 N LYS A 10 8.892 -11.128 -5.755 1.00 42.11 N ATOM 174 CA LYS A 10 8.444 -12.496 -5.988 1.00 14.42 C ATOM 175 C LYS A 10 9.028 -13.046 -7.285 1.00 35.42 C ATOM 176 O LYS A 10 9.330 -14.236 -7.385 1.00 3.44 O ATOM 177 CB LYS A 10 6.915 -12.551 -6.040 1.00 62.01 C ATOM 178 CG LYS A 10 6.364 -13.953 -6.236 1.00 53.41 C ATOM 179 CD LYS A 10 6.235 -14.300 -7.710 1.00 25.43 C ATOM 180 CE LYS A 10 4.809 -14.686 -8.069 1.00 72.32 C ATOM 181 NZ LYS A 10 4.689 -15.100 -9.495 1.00 15.23 N ATOM 0 H LYS A 10 8.144 -10.434 -5.753 1.00 42.11 H new ATOM 0 HA LYS A 10 8.796 -13.114 -5.162 1.00 14.42 H new ATOM 0 HB2 LYS A 10 6.513 -12.138 -5.115 1.00 62.01 H new ATOM 0 HB3 LYS A 10 6.564 -11.915 -6.852 1.00 62.01 H new ATOM 0 HG2 LYS A 10 7.019 -14.674 -5.747 1.00 53.41 H new ATOM 0 HG3 LYS A 10 5.389 -14.032 -5.756 1.00 53.41 H new ATOM 0 HD2 LYS A 10 6.545 -13.447 -8.314 1.00 25.43 H new ATOM 0 HD3 LYS A 10 6.908 -15.123 -7.951 1.00 25.43 H new ATOM 0 HE2 LYS A 10 4.480 -15.502 -7.425 1.00 72.32 H new ATOM 0 HE3 LYS A 10 4.145 -13.842 -7.879 1.00 72.32 H new ATOM 0 HZ1 LYS A 10 3.702 -15.355 -9.700 1.00 15.23 H new ATOM 0 HZ2 LYS A 10 4.978 -14.313 -10.110 1.00 15.23 H new ATOM 0 HZ3 LYS A 10 5.303 -15.921 -9.671 1.00 15.23 H new ATOM 195 N ASP A 11 9.184 -12.175 -8.275 1.00 2.42 N ATOM 196 CA ASP A 11 9.735 -12.574 -9.565 1.00 54.40 C ATOM 197 C ASP A 11 11.213 -12.926 -9.439 1.00 45.04 C ATOM 198 O ASP A 11 11.682 -13.898 -10.030 1.00 61.34 O ATOM 199 CB ASP A 11 9.550 -11.454 -10.591 1.00 34.14 C ATOM 200 CG ASP A 11 8.131 -11.382 -11.119 1.00 54.22 C ATOM 201 OD1 ASP A 11 7.360 -12.337 -10.885 1.00 4.22 O ATOM 202 OD2 ASP A 11 7.790 -10.370 -11.767 1.00 11.04 O ATOM 0 H ASP A 11 8.937 -11.188 -8.209 1.00 2.42 H new ATOM 0 HA ASP A 11 9.197 -13.459 -9.904 1.00 54.40 H new ATOM 0 HB2 ASP A 11 9.814 -10.500 -10.135 1.00 34.14 H new ATOM 0 HB3 ASP A 11 10.237 -11.610 -11.423 1.00 34.14 H new ATOM 207 N MET A 12 11.943 -12.128 -8.667 1.00 21.14 N ATOM 208 CA MET A 12 13.369 -12.356 -8.464 1.00 21.33 C ATOM 209 C MET A 12 13.604 -13.574 -7.575 1.00 12.42 C ATOM 210 O MET A 12 14.535 -14.347 -7.799 1.00 14.32 O ATOM 211 CB MET A 12 14.021 -11.121 -7.840 1.00 23.24 C ATOM 212 CG MET A 12 15.250 -10.637 -8.592 1.00 51.24 C ATOM 213 SD MET A 12 15.038 -8.981 -9.275 1.00 63.52 S ATOM 214 CE MET A 12 16.527 -8.179 -8.685 1.00 14.13 C ATOM 0 H MET A 12 11.571 -11.318 -8.172 1.00 21.14 H new ATOM 0 HA MET A 12 13.823 -12.545 -9.437 1.00 21.33 H new ATOM 0 HB2 MET A 12 13.289 -10.315 -7.800 1.00 23.24 H new ATOM 0 HB3 MET A 12 14.301 -11.349 -6.811 1.00 23.24 H new ATOM 0 HG2 MET A 12 16.108 -10.642 -7.920 1.00 51.24 H new ATOM 0 HG3 MET A 12 15.475 -11.333 -9.400 1.00 51.24 H new ATOM 0 HE1 MET A 12 16.690 -7.257 -9.244 1.00 14.13 H new ATOM 0 HE2 MET A 12 16.420 -7.947 -7.625 1.00 14.13 H new ATOM 0 HE3 MET A 12 17.379 -8.844 -8.826 1.00 14.13 H new ATOM 224 N MET A 13 12.754 -13.737 -6.566 1.00 50.21 N ATOM 225 CA MET A 13 12.869 -14.861 -5.644 1.00 64.14 C ATOM 226 C MET A 13 12.664 -16.185 -6.373 1.00 73.15 C ATOM 227 O MET A 13 13.220 -17.212 -5.984 1.00 14.12 O ATOM 228 CB MET A 13 11.851 -14.726 -4.511 1.00 53.22 C ATOM 229 CG MET A 13 11.942 -15.835 -3.476 1.00 71.43 C ATOM 230 SD MET A 13 10.461 -15.957 -2.455 1.00 54.25 S ATOM 231 CE MET A 13 11.075 -16.927 -1.081 1.00 60.21 C ATOM 0 H MET A 13 11.979 -13.105 -6.366 1.00 50.21 H new ATOM 0 HA MET A 13 13.874 -14.851 -5.222 1.00 64.14 H new ATOM 0 HB2 MET A 13 11.996 -13.766 -4.016 1.00 53.22 H new ATOM 0 HB3 MET A 13 10.847 -14.718 -4.935 1.00 53.22 H new ATOM 0 HG2 MET A 13 12.109 -16.786 -3.982 1.00 71.43 H new ATOM 0 HG3 MET A 13 12.806 -15.659 -2.836 1.00 71.43 H new ATOM 0 HE1 MET A 13 10.272 -17.087 -0.361 1.00 60.21 H new ATOM 0 HE2 MET A 13 11.433 -17.890 -1.446 1.00 60.21 H new ATOM 0 HE3 MET A 13 11.895 -16.395 -0.598 1.00 60.21 H new ATOM 241 N SER A 14 11.862 -16.154 -7.433 1.00 15.21 N ATOM 242 CA SER A 14 11.579 -17.353 -8.214 1.00 4.43 C ATOM 243 C SER A 14 12.536 -17.468 -9.397 1.00 12.13 C ATOM 244 O SER A 14 12.626 -18.516 -10.035 1.00 22.11 O ATOM 245 CB SER A 14 10.133 -17.333 -8.712 1.00 62.44 C ATOM 246 OG SER A 14 9.552 -18.624 -8.640 1.00 54.41 O ATOM 0 H SER A 14 11.397 -15.311 -7.771 1.00 15.21 H new ATOM 0 HA SER A 14 11.721 -18.220 -7.569 1.00 4.43 H new ATOM 0 HB2 SER A 14 9.549 -16.634 -8.114 1.00 62.44 H new ATOM 0 HB3 SER A 14 10.104 -16.974 -9.741 1.00 62.44 H new ATOM 0 HG SER A 14 8.627 -18.585 -8.962 1.00 54.41 H new ATOM 252 N GLU A 15 13.247 -16.382 -9.683 1.00 4.05 N ATOM 253 CA GLU A 15 14.196 -16.361 -10.789 1.00 45.23 C ATOM 254 C GLU A 15 15.150 -17.550 -10.711 1.00 53.14 C ATOM 255 O GLU A 15 15.586 -18.078 -11.733 1.00 42.44 O ATOM 256 CB GLU A 15 14.992 -15.054 -10.783 1.00 3.00 C ATOM 257 CG GLU A 15 15.032 -14.359 -12.134 1.00 22.14 C ATOM 258 CD GLU A 15 15.986 -15.027 -13.105 1.00 53.04 C ATOM 259 OE1 GLU A 15 16.829 -15.829 -12.653 1.00 73.54 O ATOM 260 OE2 GLU A 15 15.888 -14.747 -14.319 1.00 10.35 O ATOM 0 H GLU A 15 13.184 -15.506 -9.164 1.00 4.05 H new ATOM 0 HA GLU A 15 13.632 -16.430 -11.719 1.00 45.23 H new ATOM 0 HB2 GLU A 15 14.557 -14.377 -10.048 1.00 3.00 H new ATOM 0 HB3 GLU A 15 16.012 -15.261 -10.460 1.00 3.00 H new ATOM 0 HG2 GLU A 15 14.030 -14.349 -12.563 1.00 22.14 H new ATOM 0 HG3 GLU A 15 15.329 -13.320 -11.995 1.00 22.14 H new ATOM 267 N GLY A 16 15.469 -17.966 -9.490 1.00 31.25 N ATOM 268 CA GLY A 16 16.369 -19.089 -9.300 1.00 15.03 C ATOM 269 C GLY A 16 17.779 -18.651 -8.957 1.00 15.41 C ATOM 270 O GLY A 16 18.738 -19.384 -9.192 1.00 3.44 O ATOM 0 H GLY A 16 15.120 -17.546 -8.628 1.00 31.25 H new ATOM 0 HA2 GLY A 16 15.986 -19.727 -8.503 1.00 15.03 H new ATOM 0 HA3 GLY A 16 16.390 -19.691 -10.208 1.00 15.03 H new ATOM 274 N GLY A 17 17.905 -17.449 -8.401 1.00 33.41 N ATOM 275 CA GLY A 17 19.211 -16.934 -8.036 1.00 65.41 C ATOM 276 C GLY A 17 19.586 -15.694 -8.823 1.00 0.03 C ATOM 277 O GLY A 17 20.547 -15.687 -9.592 1.00 62.41 O ATOM 0 H GLY A 17 17.125 -16.824 -8.197 1.00 33.41 H new ATOM 0 HA2 GLY A 17 19.222 -16.702 -6.971 1.00 65.41 H new ATOM 0 HA3 GLY A 17 19.962 -17.706 -8.201 1.00 65.41 H new ATOM 281 N PRO A 18 18.814 -14.613 -8.634 1.00 61.41 N ATOM 282 CA PRO A 18 19.050 -13.342 -9.324 1.00 50.23 C ATOM 283 C PRO A 18 20.315 -12.644 -8.837 1.00 43.03 C ATOM 284 O PRO A 18 20.654 -12.675 -7.654 1.00 61.01 O ATOM 285 CB PRO A 18 17.813 -12.512 -8.972 1.00 74.32 C ATOM 286 CG PRO A 18 17.329 -13.082 -7.683 1.00 51.24 C ATOM 287 CD PRO A 18 17.652 -14.550 -7.732 1.00 52.42 C ATOM 0 HA PRO A 18 19.196 -13.481 -10.395 1.00 50.23 H new ATOM 0 HB2 PRO A 18 18.061 -11.456 -8.869 1.00 74.32 H new ATOM 0 HB3 PRO A 18 17.052 -12.587 -9.749 1.00 74.32 H new ATOM 0 HG2 PRO A 18 17.819 -12.603 -6.836 1.00 51.24 H new ATOM 0 HG3 PRO A 18 16.257 -12.922 -7.563 1.00 51.24 H new ATOM 0 HD2 PRO A 18 17.889 -14.943 -6.743 1.00 52.42 H new ATOM 0 HD3 PRO A 18 16.814 -15.133 -8.114 1.00 52.42 H new ATOM 295 N PRO A 19 21.032 -11.998 -9.769 1.00 70.33 N ATOM 296 CA PRO A 19 22.271 -11.279 -9.458 1.00 30.42 C ATOM 297 C PRO A 19 22.019 -10.019 -8.638 1.00 2.14 C ATOM 298 O PRO A 19 20.901 -9.509 -8.592 1.00 75.13 O ATOM 299 CB PRO A 19 22.827 -10.918 -10.837 1.00 45.41 C ATOM 300 CG PRO A 19 21.635 -10.879 -11.729 1.00 14.34 C ATOM 301 CD PRO A 19 20.688 -11.920 -11.199 1.00 14.21 C ATOM 0 HA PRO A 19 22.951 -11.880 -8.854 1.00 30.42 H new ATOM 0 HB2 PRO A 19 23.338 -9.956 -10.818 1.00 45.41 H new ATOM 0 HB3 PRO A 19 23.552 -11.657 -11.177 1.00 45.41 H new ATOM 0 HG2 PRO A 19 21.174 -9.891 -11.721 1.00 14.34 H new ATOM 0 HG3 PRO A 19 21.913 -11.093 -12.761 1.00 14.34 H new ATOM 0 HD2 PRO A 19 19.648 -11.629 -11.347 1.00 14.21 H new ATOM 0 HD3 PRO A 19 20.825 -12.879 -11.698 1.00 14.21 H new ATOM 309 N GLY A 20 23.068 -9.520 -7.990 1.00 61.11 N ATOM 310 CA GLY A 20 22.939 -8.323 -7.180 1.00 43.34 C ATOM 311 C GLY A 20 23.077 -8.608 -5.698 1.00 2.40 C ATOM 312 O GLY A 20 23.088 -7.688 -4.881 1.00 2.33 O ATOM 0 H GLY A 20 24.004 -9.924 -8.012 1.00 61.11 H new ATOM 0 HA2 GLY A 20 23.699 -7.601 -7.480 1.00 43.34 H new ATOM 0 HA3 GLY A 20 21.969 -7.863 -7.370 1.00 43.34 H new ATOM 316 N ALA A 21 23.181 -9.886 -5.350 1.00 21.01 N ATOM 317 CA ALA A 21 23.319 -10.289 -3.956 1.00 62.40 C ATOM 318 C ALA A 21 22.043 -10.001 -3.172 1.00 63.22 C ATOM 319 O ALA A 21 22.080 -9.813 -1.957 1.00 24.43 O ATOM 320 CB ALA A 21 24.505 -9.582 -3.317 1.00 12.12 C ATOM 0 H ALA A 21 23.172 -10.660 -6.014 1.00 21.01 H new ATOM 0 HA ALA A 21 23.495 -11.364 -3.930 1.00 62.40 H new ATOM 0 HB1 ALA A 21 24.596 -9.892 -2.276 1.00 12.12 H new ATOM 0 HB2 ALA A 21 25.417 -9.843 -3.854 1.00 12.12 H new ATOM 0 HB3 ALA A 21 24.353 -8.504 -3.362 1.00 12.12 H new ATOM 326 N GLU A 22 20.916 -9.967 -3.877 1.00 23.24 N ATOM 327 CA GLU A 22 19.629 -9.700 -3.245 1.00 44.01 C ATOM 328 C GLU A 22 18.663 -10.859 -3.469 1.00 35.23 C ATOM 329 O GLU A 22 17.777 -10.806 -4.322 1.00 14.00 O ATOM 330 CB GLU A 22 19.026 -8.405 -3.794 1.00 21.23 C ATOM 331 CG GLU A 22 19.203 -7.212 -2.869 1.00 75.25 C ATOM 332 CD GLU A 22 20.345 -6.309 -3.294 1.00 34.42 C ATOM 333 OE1 GLU A 22 20.192 -5.594 -4.306 1.00 33.03 O ATOM 334 OE2 GLU A 22 21.392 -6.318 -2.613 1.00 34.51 O ATOM 0 H GLU A 22 20.868 -10.121 -4.884 1.00 23.24 H new ATOM 0 HA GLU A 22 19.794 -9.590 -2.173 1.00 44.01 H new ATOM 0 HB2 GLU A 22 19.485 -8.179 -4.756 1.00 21.23 H new ATOM 0 HB3 GLU A 22 17.962 -8.558 -3.977 1.00 21.23 H new ATOM 0 HG2 GLU A 22 18.278 -6.635 -2.845 1.00 75.25 H new ATOM 0 HG3 GLU A 22 19.384 -7.567 -1.854 1.00 75.25 H new ATOM 341 N PRO A 23 18.836 -11.933 -2.684 1.00 72.43 N ATOM 342 CA PRO A 23 17.989 -13.126 -2.777 1.00 71.31 C ATOM 343 C PRO A 23 16.570 -12.870 -2.280 1.00 23.21 C ATOM 344 O PRO A 23 16.252 -13.137 -1.122 1.00 31.43 O ATOM 345 CB PRO A 23 18.699 -14.136 -1.872 1.00 74.41 C ATOM 346 CG PRO A 23 19.459 -13.304 -0.899 1.00 3.23 C ATOM 347 CD PRO A 23 19.872 -12.066 -1.646 1.00 14.20 C ATOM 0 HA PRO A 23 17.872 -13.464 -3.807 1.00 71.31 H new ATOM 0 HB2 PRO A 23 17.984 -14.784 -1.365 1.00 74.41 H new ATOM 0 HB3 PRO A 23 19.364 -14.782 -2.445 1.00 74.41 H new ATOM 0 HG2 PRO A 23 18.843 -13.052 -0.036 1.00 3.23 H new ATOM 0 HG3 PRO A 23 20.330 -13.841 -0.523 1.00 3.23 H new ATOM 0 HD2 PRO A 23 19.901 -11.194 -0.993 1.00 14.20 H new ATOM 0 HD3 PRO A 23 20.866 -12.172 -2.081 1.00 14.20 H new ATOM 355 N GLN A 24 15.723 -12.352 -3.163 1.00 42.31 N ATOM 356 CA GLN A 24 14.338 -12.060 -2.812 1.00 44.23 C ATOM 357 C GLN A 24 13.700 -13.240 -2.087 1.00 61.13 C ATOM 358 O GLN A 24 12.616 -13.118 -1.515 1.00 64.31 O ATOM 359 CB GLN A 24 13.533 -11.721 -4.068 1.00 13.14 C ATOM 360 CG GLN A 24 13.672 -10.272 -4.507 1.00 74.31 C ATOM 361 CD GLN A 24 15.083 -9.745 -4.341 1.00 1.22 C ATOM 362 OE1 GLN A 24 15.581 -9.612 -3.222 1.00 71.24 O ATOM 363 NE2 GLN A 24 15.737 -9.441 -5.456 1.00 11.32 N ATOM 0 H GLN A 24 15.971 -12.126 -4.126 1.00 42.31 H new ATOM 0 HA GLN A 24 14.332 -11.200 -2.142 1.00 44.23 H new ATOM 0 HB2 GLN A 24 13.854 -12.371 -4.882 1.00 13.14 H new ATOM 0 HB3 GLN A 24 12.481 -11.937 -3.884 1.00 13.14 H new ATOM 0 HG2 GLN A 24 13.376 -10.183 -5.552 1.00 74.31 H new ATOM 0 HG3 GLN A 24 12.987 -9.653 -3.928 1.00 74.31 H new ATOM 0 HE21 GLN A 24 15.286 -9.567 -6.362 1.00 11.32 H new ATOM 0 HE22 GLN A 24 16.690 -9.082 -5.406 1.00 11.32 H new TER 372 GLN A 24