USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 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 Single : A 1 LYS N :NH3+ 169:sc= -0.472 (180deg=-0.747) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.106 (180deg=-0.807) 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -171:sc=-0.00163 (180deg=-0.237) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 24 GLN : amide:sc= -4.05 K(o=-4.1,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.228 -0.161 0.140 1.00 31.01 N ATOM 2 CA LYS A 1 1.955 -0.175 -1.124 1.00 22.44 C ATOM 3 C LYS A 1 2.881 -1.385 -1.205 1.00 35.30 C ATOM 4 O LYS A 1 3.584 -1.576 -2.198 1.00 74.32 O ATOM 5 CB LYS A 1 2.767 1.112 -1.283 1.00 53.23 C ATOM 6 CG LYS A 1 3.503 1.528 -0.021 1.00 72.23 C ATOM 7 CD LYS A 1 4.876 2.095 -0.338 1.00 42.42 C ATOM 8 CE LYS A 1 4.802 3.576 -0.681 1.00 21.53 C ATOM 9 NZ LYS A 1 6.051 4.057 -1.332 1.00 44.32 N ATOM 0 H1 LYS A 1 0.750 0.756 0.256 1.00 31.01 H new ATOM 0 H2 LYS A 1 0.520 -0.923 0.142 1.00 31.01 H new ATOM 0 H3 LYS A 1 1.894 -0.306 0.925 1.00 31.01 H new ATOM 0 HA LYS A 1 1.227 -0.241 -1.933 1.00 22.44 H new ATOM 0 HB2 LYS A 1 3.490 0.978 -2.088 1.00 53.23 H new ATOM 0 HB3 LYS A 1 2.099 1.918 -1.586 1.00 53.23 H new ATOM 0 HG2 LYS A 1 2.915 2.273 0.515 1.00 72.23 H new ATOM 0 HG3 LYS A 1 3.607 0.668 0.641 1.00 72.23 H new ATOM 0 HD2 LYS A 1 5.537 1.951 0.517 1.00 42.42 H new ATOM 0 HD3 LYS A 1 5.313 1.548 -1.174 1.00 42.42 H new ATOM 0 HE2 LYS A 1 3.955 3.753 -1.344 1.00 21.53 H new ATOM 0 HE3 LYS A 1 4.621 4.151 0.227 1.00 21.53 H new ATOM 0 HZ1 LYS A 1 5.961 5.070 -1.550 1.00 44.32 H new ATOM 0 HZ2 LYS A 1 6.856 3.911 -0.690 1.00 44.32 H new ATOM 0 HZ3 LYS A 1 6.210 3.526 -2.212 1.00 44.32 H new ATOM 23 N LEU A 2 2.875 -2.200 -0.156 1.00 73.30 N ATOM 24 CA LEU A 2 3.713 -3.394 -0.110 1.00 13.45 C ATOM 25 C LEU A 2 3.401 -4.324 -1.278 1.00 3.52 C ATOM 26 O LEU A 2 4.219 -5.163 -1.652 1.00 4.15 O ATOM 27 CB LEU A 2 3.509 -4.133 1.214 1.00 13.20 C ATOM 28 CG LEU A 2 4.739 -4.840 1.784 1.00 13.03 C ATOM 29 CD1 LEU A 2 5.123 -6.027 0.915 1.00 42.24 C ATOM 30 CD2 LEU A 2 5.903 -3.868 1.909 1.00 70.04 C ATOM 0 H LEU A 2 2.300 -2.056 0.674 1.00 73.30 H new ATOM 0 HA LEU A 2 4.754 -3.081 -0.188 1.00 13.45 H new ATOM 0 HB2 LEU A 2 3.150 -3.418 1.954 1.00 13.20 H new ATOM 0 HB3 LEU A 2 2.721 -4.873 1.076 1.00 13.20 H new ATOM 0 HG LEU A 2 4.493 -5.210 2.779 1.00 13.03 H new ATOM 0 HD11 LEU A 2 6.000 -6.518 1.336 1.00 42.24 H new ATOM 0 HD12 LEU A 2 4.294 -6.734 0.878 1.00 42.24 H new ATOM 0 HD13 LEU A 2 5.350 -5.681 -0.094 1.00 42.24 H new ATOM 0 HD21 LEU A 2 6.770 -4.389 2.316 1.00 70.04 H new ATOM 0 HD22 LEU A 2 6.150 -3.467 0.926 1.00 70.04 H new ATOM 0 HD23 LEU A 2 5.625 -3.051 2.575 1.00 70.04 H new ATOM 42 N GLY A 3 2.212 -4.166 -1.852 1.00 65.23 N ATOM 43 CA GLY A 3 1.815 -4.997 -2.974 1.00 32.13 C ATOM 44 C GLY A 3 2.734 -4.838 -4.168 1.00 44.22 C ATOM 45 O GLY A 3 2.727 -5.664 -5.081 1.00 25.22 O ATOM 0 H GLY A 3 1.517 -3.478 -1.561 1.00 65.23 H new ATOM 0 HA2 GLY A 3 1.806 -6.042 -2.663 1.00 32.13 H new ATOM 0 HA3 GLY A 3 0.796 -4.743 -3.267 1.00 32.13 H new ATOM 49 N PHE A 4 3.527 -3.771 -4.164 1.00 64.53 N ATOM 50 CA PHE A 4 4.455 -3.505 -5.257 1.00 42.23 C ATOM 51 C PHE A 4 5.735 -4.319 -5.095 1.00 23.10 C ATOM 52 O PHE A 4 6.333 -4.759 -6.077 1.00 64.12 O ATOM 53 CB PHE A 4 4.790 -2.013 -5.317 1.00 65.14 C ATOM 54 CG PHE A 4 6.250 -1.735 -5.541 1.00 35.14 C ATOM 55 CD1 PHE A 4 6.840 -2.004 -6.765 1.00 2.13 C ATOM 56 CD2 PHE A 4 7.031 -1.206 -4.526 1.00 15.40 C ATOM 57 CE1 PHE A 4 8.183 -1.749 -6.974 1.00 15.13 C ATOM 58 CE2 PHE A 4 8.373 -0.948 -4.729 1.00 61.21 C ATOM 59 CZ PHE A 4 8.950 -1.221 -5.954 1.00 62.30 C ATOM 0 H PHE A 4 3.545 -3.077 -3.417 1.00 64.53 H new ATOM 0 HA PHE A 4 3.974 -3.801 -6.189 1.00 42.23 H new ATOM 0 HB2 PHE A 4 4.213 -1.551 -6.118 1.00 65.14 H new ATOM 0 HB3 PHE A 4 4.477 -1.541 -4.386 1.00 65.14 H new ATOM 0 HD1 PHE A 4 6.244 -2.418 -7.565 1.00 2.13 H new ATOM 0 HD2 PHE A 4 6.586 -0.993 -3.565 1.00 15.40 H new ATOM 0 HE1 PHE A 4 8.631 -1.962 -7.933 1.00 15.13 H new ATOM 0 HE2 PHE A 4 8.970 -0.533 -3.931 1.00 61.21 H new ATOM 0 HZ PHE A 4 9.999 -1.022 -6.114 1.00 62.30 H new ATOM 69 N PHE A 5 6.150 -4.515 -3.848 1.00 25.40 N ATOM 70 CA PHE A 5 7.360 -5.275 -3.556 1.00 23.24 C ATOM 71 C PHE A 5 7.192 -6.739 -3.952 1.00 22.23 C ATOM 72 O PHE A 5 7.993 -7.285 -4.711 1.00 20.22 O ATOM 73 CB PHE A 5 7.705 -5.174 -2.068 1.00 53.12 C ATOM 74 CG PHE A 5 7.972 -3.769 -1.609 1.00 53.11 C ATOM 75 CD1 PHE A 5 6.931 -2.868 -1.451 1.00 33.34 C ATOM 76 CD2 PHE A 5 9.263 -3.349 -1.335 1.00 64.13 C ATOM 77 CE1 PHE A 5 7.174 -1.575 -1.029 1.00 51.31 C ATOM 78 CE2 PHE A 5 9.513 -2.057 -0.913 1.00 14.20 C ATOM 79 CZ PHE A 5 8.466 -1.169 -0.759 1.00 1.23 C ATOM 0 H PHE A 5 5.667 -4.158 -3.024 1.00 25.40 H new ATOM 0 HA PHE A 5 8.176 -4.850 -4.141 1.00 23.24 H new ATOM 0 HB2 PHE A 5 6.884 -5.589 -1.484 1.00 53.12 H new ATOM 0 HB3 PHE A 5 8.583 -5.787 -1.864 1.00 53.12 H new ATOM 0 HD1 PHE A 5 5.918 -3.180 -1.660 1.00 33.34 H new ATOM 0 HD2 PHE A 5 10.085 -4.040 -1.453 1.00 64.13 H new ATOM 0 HE1 PHE A 5 6.354 -0.882 -0.910 1.00 51.31 H new ATOM 0 HE2 PHE A 5 10.525 -1.742 -0.704 1.00 14.20 H new ATOM 0 HZ PHE A 5 8.658 -0.159 -0.428 1.00 1.23 H new ATOM 89 N LYS A 6 6.145 -7.370 -3.431 1.00 51.04 N ATOM 90 CA LYS A 6 5.869 -8.770 -3.730 1.00 31.35 C ATOM 91 C LYS A 6 5.742 -8.992 -5.233 1.00 40.44 C ATOM 92 O LYS A 6 5.752 -10.128 -5.706 1.00 22.41 O ATOM 93 CB LYS A 6 4.586 -9.219 -3.027 1.00 75.31 C ATOM 94 CG LYS A 6 4.513 -8.803 -1.568 1.00 52.44 C ATOM 95 CD LYS A 6 5.867 -8.914 -0.888 1.00 41.14 C ATOM 96 CE LYS A 6 5.724 -9.249 0.588 1.00 15.13 C ATOM 97 NZ LYS A 6 6.967 -8.945 1.349 1.00 30.24 N ATOM 0 H LYS A 6 5.473 -6.934 -2.799 1.00 51.04 H new ATOM 0 HA LYS A 6 6.705 -9.365 -3.363 1.00 31.35 H new ATOM 0 HB2 LYS A 6 3.728 -8.806 -3.557 1.00 75.31 H new ATOM 0 HB3 LYS A 6 4.508 -10.304 -3.091 1.00 75.31 H new ATOM 0 HG2 LYS A 6 4.153 -7.776 -1.499 1.00 52.44 H new ATOM 0 HG3 LYS A 6 3.790 -9.430 -1.046 1.00 52.44 H new ATOM 0 HD2 LYS A 6 6.461 -9.684 -1.381 1.00 41.14 H new ATOM 0 HD3 LYS A 6 6.409 -7.974 -0.998 1.00 41.14 H new ATOM 0 HE2 LYS A 6 4.893 -8.684 1.010 1.00 15.13 H new ATOM 0 HE3 LYS A 6 5.480 -10.306 0.699 1.00 15.13 H new ATOM 0 HZ1 LYS A 6 6.730 -8.775 2.347 1.00 30.24 H new ATOM 0 HZ2 LYS A 6 7.621 -9.750 1.281 1.00 30.24 H new ATOM 0 HZ3 LYS A 6 7.419 -8.097 0.951 1.00 30.24 H new ATOM 111 N ARG A 7 5.624 -7.898 -5.980 1.00 30.51 N ATOM 112 CA ARG A 7 5.496 -7.974 -7.430 1.00 54.12 C ATOM 113 C ARG A 7 6.853 -8.214 -8.084 1.00 41.14 C ATOM 114 O ARG A 7 7.001 -9.106 -8.919 1.00 31.54 O ATOM 115 CB ARG A 7 4.875 -6.687 -7.976 1.00 52.22 C ATOM 116 CG ARG A 7 4.581 -6.737 -9.467 1.00 4.33 C ATOM 117 CD ARG A 7 5.801 -6.348 -10.288 1.00 12.32 C ATOM 118 NE ARG A 7 5.532 -5.209 -11.161 1.00 51.43 N ATOM 119 CZ ARG A 7 4.816 -5.291 -12.277 1.00 13.00 C ATOM 120 NH1 ARG A 7 4.299 -6.453 -12.653 1.00 1.22 N ATOM 121 NH2 ARG A 7 4.615 -4.210 -13.019 1.00 54.51 N ATOM 0 H ARG A 7 5.614 -6.950 -5.605 1.00 30.51 H new ATOM 0 HA ARG A 7 4.844 -8.814 -7.669 1.00 54.12 H new ATOM 0 HB2 ARG A 7 3.949 -6.484 -7.438 1.00 52.22 H new ATOM 0 HB3 ARG A 7 5.549 -5.855 -7.775 1.00 52.22 H new ATOM 0 HG2 ARG A 7 4.261 -7.742 -9.742 1.00 4.33 H new ATOM 0 HG3 ARG A 7 3.755 -6.064 -9.699 1.00 4.33 H new ATOM 0 HD2 ARG A 7 6.626 -6.105 -9.618 1.00 12.32 H new ATOM 0 HD3 ARG A 7 6.119 -7.199 -10.890 1.00 12.32 H new ATOM 0 HE ARG A 7 5.915 -4.300 -10.900 1.00 51.43 H new ATOM 0 HH11 ARG A 7 4.451 -7.286 -12.085 1.00 1.22 H new ATOM 0 HH12 ARG A 7 3.750 -6.513 -13.510 1.00 1.22 H new ATOM 0 HH21 ARG A 7 5.010 -3.314 -12.733 1.00 54.51 H new ATOM 0 HH22 ARG A 7 4.065 -4.274 -13.876 1.00 54.51 H new ATOM 135 N GLN A 8 7.840 -7.411 -7.700 1.00 12.22 N ATOM 136 CA GLN A 8 9.184 -7.536 -8.250 1.00 43.32 C ATOM 137 C GLN A 8 10.047 -8.444 -7.380 1.00 13.32 C ATOM 138 O GLN A 8 11.058 -8.978 -7.835 1.00 24.14 O ATOM 139 CB GLN A 8 9.837 -6.158 -8.374 1.00 43.03 C ATOM 140 CG GLN A 8 10.792 -6.041 -9.552 1.00 15.11 C ATOM 141 CD GLN A 8 11.562 -4.736 -9.551 1.00 4.53 C ATOM 142 OE1 GLN A 8 11.030 -3.687 -9.915 1.00 43.40 O ATOM 143 NE2 GLN A 8 12.824 -4.793 -9.140 1.00 31.12 N ATOM 0 H GLN A 8 7.734 -6.667 -7.010 1.00 12.22 H new ATOM 0 HA GLN A 8 9.103 -7.983 -9.241 1.00 43.32 H new ATOM 0 HB2 GLN A 8 9.057 -5.403 -8.473 1.00 43.03 H new ATOM 0 HB3 GLN A 8 10.379 -5.938 -7.454 1.00 43.03 H new ATOM 0 HG2 GLN A 8 11.495 -6.873 -9.529 1.00 15.11 H new ATOM 0 HG3 GLN A 8 10.229 -6.125 -10.481 1.00 15.11 H new ATOM 0 HE21 GLN A 8 13.225 -5.684 -8.847 1.00 31.12 H new ATOM 0 HE22 GLN A 8 13.392 -3.946 -9.117 1.00 31.12 H new ATOM 152 N TYR A 9 9.640 -8.614 -6.127 1.00 2.43 N ATOM 153 CA TYR A 9 10.377 -9.455 -5.191 1.00 44.15 C ATOM 154 C TYR A 9 10.060 -10.930 -5.419 1.00 44.20 C ATOM 155 O TYR A 9 10.957 -11.774 -5.443 1.00 14.22 O ATOM 156 CB TYR A 9 10.043 -9.066 -3.750 1.00 72.34 C ATOM 157 CG TYR A 9 10.830 -7.879 -3.245 1.00 44.41 C ATOM 158 CD1 TYR A 9 10.539 -6.591 -3.679 1.00 64.32 C ATOM 159 CD2 TYR A 9 11.865 -8.044 -2.333 1.00 1.14 C ATOM 160 CE1 TYR A 9 11.257 -5.504 -3.221 1.00 11.43 C ATOM 161 CE2 TYR A 9 12.587 -6.962 -1.867 1.00 41.25 C ATOM 162 CZ TYR A 9 12.280 -5.694 -2.315 1.00 15.21 C ATOM 163 OH TYR A 9 12.996 -4.613 -1.855 1.00 13.33 O ATOM 0 H TYR A 9 8.804 -8.181 -5.736 1.00 2.43 H new ATOM 0 HA TYR A 9 11.442 -9.300 -5.363 1.00 44.15 H new ATOM 0 HB2 TYR A 9 8.979 -8.841 -3.681 1.00 72.34 H new ATOM 0 HB3 TYR A 9 10.232 -9.920 -3.099 1.00 72.34 H new ATOM 0 HD1 TYR A 9 9.738 -6.438 -4.387 1.00 64.32 H new ATOM 0 HD2 TYR A 9 12.110 -9.036 -1.982 1.00 1.14 H new ATOM 0 HE1 TYR A 9 11.019 -4.510 -3.570 1.00 11.43 H new ATOM 0 HE2 TYR A 9 13.387 -7.108 -1.156 1.00 41.25 H new ATOM 0 HH TYR A 9 13.679 -4.918 -1.223 1.00 13.33 H new ATOM 173 N LYS A 10 8.778 -11.233 -5.587 1.00 33.44 N ATOM 174 CA LYS A 10 8.339 -12.605 -5.815 1.00 21.15 C ATOM 175 C LYS A 10 8.904 -13.147 -7.124 1.00 11.51 C ATOM 176 O LYS A 10 9.210 -14.334 -7.235 1.00 53.11 O ATOM 177 CB LYS A 10 6.811 -12.676 -5.838 1.00 74.30 C ATOM 178 CG LYS A 10 6.270 -14.083 -6.030 1.00 40.44 C ATOM 179 CD LYS A 10 6.115 -14.424 -7.503 1.00 3.00 C ATOM 180 CE LYS A 10 4.685 -14.820 -7.836 1.00 0.00 C ATOM 181 NZ LYS A 10 4.498 -15.047 -9.296 1.00 31.02 N ATOM 0 H LYS A 10 8.024 -10.547 -5.570 1.00 33.44 H new ATOM 0 HA LYS A 10 8.713 -13.220 -4.997 1.00 21.15 H new ATOM 0 HB2 LYS A 10 6.423 -12.271 -4.904 1.00 74.30 H new ATOM 0 HB3 LYS A 10 6.438 -12.040 -6.641 1.00 74.30 H new ATOM 0 HG2 LYS A 10 6.942 -14.800 -5.558 1.00 40.44 H new ATOM 0 HG3 LYS A 10 5.305 -14.174 -5.531 1.00 40.44 H new ATOM 0 HD2 LYS A 10 6.406 -13.566 -8.109 1.00 3.00 H new ATOM 0 HD3 LYS A 10 6.789 -15.240 -7.761 1.00 3.00 H new ATOM 0 HE2 LYS A 10 4.423 -15.727 -7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.004 -14.038 -7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.510 -15.315 -9.482 1.00 31.02 H new ATOM 0 HZ2 LYS A 10 4.723 -14.174 -9.815 1.00 31.02 H new ATOM 0 HZ3 LYS A 10 5.129 -15.811 -9.612 1.00 31.02 H new ATOM 195 N ASP A 11 9.041 -12.269 -8.112 1.00 11.35 N ATOM 196 CA ASP A 11 9.572 -12.658 -9.413 1.00 32.43 C ATOM 197 C ASP A 11 11.060 -12.981 -9.318 1.00 73.20 C ATOM 198 O ASP A 11 11.537 -13.938 -9.928 1.00 2.52 O ATOM 199 CB ASP A 11 9.343 -11.544 -10.435 1.00 70.22 C ATOM 200 CG ASP A 11 8.863 -12.075 -11.772 1.00 11.42 C ATOM 201 OD1 ASP A 11 7.645 -12.316 -11.912 1.00 43.42 O ATOM 202 OD2 ASP A 11 9.704 -12.248 -12.678 1.00 4.13 O ATOM 0 H ASP A 11 8.791 -11.283 -8.036 1.00 11.35 H new ATOM 0 HA ASP A 11 9.044 -13.554 -9.740 1.00 32.43 H new ATOM 0 HB2 ASP A 11 8.609 -10.840 -10.042 1.00 70.22 H new ATOM 0 HB3 ASP A 11 10.271 -10.991 -10.579 1.00 70.22 H new ATOM 207 N MET A 12 11.787 -12.176 -8.550 1.00 70.24 N ATOM 208 CA MET A 12 13.221 -12.377 -8.376 1.00 51.32 C ATOM 209 C MET A 12 13.497 -13.577 -7.477 1.00 34.35 C ATOM 210 O MET A 12 14.456 -14.318 -7.691 1.00 53.11 O ATOM 211 CB MET A 12 13.865 -11.122 -7.783 1.00 53.13 C ATOM 212 CG MET A 12 15.025 -10.587 -8.607 1.00 21.31 C ATOM 213 SD MET A 12 14.702 -8.945 -9.278 1.00 61.32 S ATOM 214 CE MET A 12 14.860 -9.260 -11.034 1.00 62.33 C ATOM 0 H MET A 12 11.407 -11.379 -8.039 1.00 70.24 H new ATOM 0 HA MET A 12 13.657 -12.572 -9.356 1.00 51.32 H new ATOM 0 HB2 MET A 12 13.107 -10.344 -7.690 1.00 53.13 H new ATOM 0 HB3 MET A 12 14.218 -11.346 -6.776 1.00 53.13 H new ATOM 0 HG2 MET A 12 15.920 -10.552 -7.987 1.00 21.31 H new ATOM 0 HG3 MET A 12 15.232 -11.276 -9.426 1.00 21.31 H new ATOM 0 HE1 MET A 12 14.687 -8.336 -11.586 1.00 62.33 H new ATOM 0 HE2 MET A 12 15.863 -9.629 -11.249 1.00 62.33 H new ATOM 0 HE3 MET A 12 14.126 -10.007 -11.337 1.00 62.33 H new ATOM 224 N MET A 13 12.650 -13.763 -6.469 1.00 72.22 N ATOM 225 CA MET A 13 12.803 -14.875 -5.538 1.00 11.11 C ATOM 226 C MET A 13 12.581 -16.209 -6.243 1.00 62.21 C ATOM 227 O MET A 13 13.134 -17.233 -5.842 1.00 31.32 O ATOM 228 CB MET A 13 11.822 -14.731 -4.373 1.00 74.11 C ATOM 229 CG MET A 13 11.959 -15.823 -3.325 1.00 32.14 C ATOM 230 SD MET A 13 10.525 -15.926 -2.237 1.00 15.22 S ATOM 231 CE MET A 13 11.062 -14.900 -0.871 1.00 14.45 C ATOM 0 H MET A 13 11.851 -13.158 -6.277 1.00 72.22 H new ATOM 0 HA MET A 13 13.822 -14.854 -5.151 1.00 11.11 H new ATOM 0 HB2 MET A 13 11.974 -13.762 -3.898 1.00 74.11 H new ATOM 0 HB3 MET A 13 10.804 -14.738 -4.763 1.00 74.11 H new ATOM 0 HG2 MET A 13 12.102 -16.782 -3.822 1.00 32.14 H new ATOM 0 HG3 MET A 13 12.851 -15.637 -2.727 1.00 32.14 H new ATOM 0 HE1 MET A 13 10.354 -14.992 -0.047 1.00 14.45 H new ATOM 0 HE2 MET A 13 12.049 -15.223 -0.539 1.00 14.45 H new ATOM 0 HE3 MET A 13 11.110 -13.860 -1.194 1.00 14.45 H new ATOM 241 N SER A 14 11.769 -16.190 -7.295 1.00 42.23 N ATOM 242 CA SER A 14 11.472 -17.399 -8.053 1.00 75.35 C ATOM 243 C SER A 14 12.389 -17.519 -9.267 1.00 35.21 C ATOM 244 O SER A 14 12.454 -18.568 -9.907 1.00 20.22 O ATOM 245 CB SER A 14 10.009 -17.398 -8.503 1.00 43.32 C ATOM 246 OG SER A 14 9.870 -17.983 -9.786 1.00 74.12 O ATOM 0 H SER A 14 11.305 -15.350 -7.642 1.00 42.23 H new ATOM 0 HA SER A 14 11.645 -18.257 -7.403 1.00 75.35 H new ATOM 0 HB2 SER A 14 9.403 -17.947 -7.782 1.00 43.32 H new ATOM 0 HB3 SER A 14 9.632 -16.375 -8.523 1.00 43.32 H new ATOM 0 HG SER A 14 8.926 -17.972 -10.050 1.00 74.12 H new ATOM 252 N GLU A 15 13.095 -16.436 -9.577 1.00 34.24 N ATOM 253 CA GLU A 15 14.007 -16.420 -10.714 1.00 3.43 C ATOM 254 C GLU A 15 14.980 -17.593 -10.648 1.00 23.34 C ATOM 255 O GLU A 15 15.377 -18.144 -11.674 1.00 14.20 O ATOM 256 CB GLU A 15 14.783 -15.101 -10.754 1.00 61.41 C ATOM 257 CG GLU A 15 16.286 -15.283 -10.890 1.00 35.32 C ATOM 258 CD GLU A 15 16.690 -15.800 -12.257 1.00 15.10 C ATOM 259 OE1 GLU A 15 15.901 -15.635 -13.211 1.00 42.41 O ATOM 260 OE2 GLU A 15 17.795 -16.370 -12.372 1.00 51.33 O ATOM 0 H GLU A 15 13.053 -15.559 -9.057 1.00 34.24 H new ATOM 0 HA GLU A 15 13.414 -16.513 -11.624 1.00 3.43 H new ATOM 0 HB2 GLU A 15 14.421 -14.501 -11.589 1.00 61.41 H new ATOM 0 HB3 GLU A 15 14.574 -14.539 -9.844 1.00 61.41 H new ATOM 0 HG2 GLU A 15 16.782 -14.330 -10.705 1.00 35.32 H new ATOM 0 HG3 GLU A 15 16.635 -15.977 -10.126 1.00 35.32 H new ATOM 267 N GLY A 16 15.362 -17.971 -9.431 1.00 13.40 N ATOM 268 CA GLY A 16 16.285 -19.076 -9.252 1.00 44.55 C ATOM 269 C GLY A 16 17.703 -18.609 -8.987 1.00 30.03 C ATOM 270 O GLY A 16 18.662 -19.332 -9.253 1.00 21.13 O ATOM 0 H GLY A 16 15.048 -17.531 -8.566 1.00 13.40 H new ATOM 0 HA2 GLY A 16 15.948 -19.696 -8.421 1.00 44.55 H new ATOM 0 HA3 GLY A 16 16.273 -19.704 -10.143 1.00 44.55 H new ATOM 274 N GLY A 17 17.836 -17.395 -8.461 1.00 43.12 N ATOM 275 CA GLY A 17 19.151 -16.853 -8.170 1.00 54.20 C ATOM 276 C GLY A 17 19.459 -15.612 -8.984 1.00 2.32 C ATOM 277 O GLY A 17 20.373 -15.596 -9.809 1.00 1.44 O ATOM 0 H GLY A 17 17.057 -16.778 -8.231 1.00 43.12 H new ATOM 0 HA2 GLY A 17 19.215 -16.613 -7.109 1.00 54.20 H new ATOM 0 HA3 GLY A 17 19.906 -17.613 -8.371 1.00 54.20 H new ATOM 281 N PRO A 18 18.683 -14.542 -8.755 1.00 44.44 N ATOM 282 CA PRO A 18 18.859 -13.271 -9.465 1.00 12.11 C ATOM 283 C PRO A 18 20.140 -12.551 -9.057 1.00 70.41 C ATOM 284 O PRO A 18 20.554 -12.580 -7.898 1.00 44.41 O ATOM 285 CB PRO A 18 17.632 -12.458 -9.045 1.00 10.34 C ATOM 286 CG PRO A 18 17.234 -13.027 -7.727 1.00 12.45 C ATOM 287 CD PRO A 18 17.576 -14.490 -7.787 1.00 14.33 C ATOM 0 HA PRO A 18 18.945 -13.414 -10.542 1.00 12.11 H new ATOM 0 HB2 PRO A 18 17.869 -11.397 -8.963 1.00 10.34 H new ATOM 0 HB3 PRO A 18 16.828 -12.549 -9.775 1.00 10.34 H new ATOM 0 HG2 PRO A 18 17.766 -12.535 -6.913 1.00 12.45 H new ATOM 0 HG3 PRO A 18 16.169 -12.882 -7.545 1.00 12.45 H new ATOM 0 HD2 PRO A 18 17.877 -14.873 -6.812 1.00 14.33 H new ATOM 0 HD3 PRO A 18 16.726 -15.088 -8.116 1.00 14.33 H new ATOM 295 N PRO A 19 20.784 -11.890 -10.030 1.00 73.15 N ATOM 296 CA PRO A 19 22.027 -11.150 -9.796 1.00 51.41 C ATOM 297 C PRO A 19 21.806 -9.896 -8.956 1.00 75.24 C ATOM 298 O PRO A 19 20.690 -9.384 -8.870 1.00 44.13 O ATOM 299 CB PRO A 19 22.487 -10.774 -11.207 1.00 3.23 C ATOM 300 CG PRO A 19 21.239 -10.754 -12.020 1.00 22.31 C ATOM 301 CD PRO A 19 20.347 -11.814 -11.435 1.00 1.12 C ATOM 0 HA PRO A 19 22.754 -11.741 -9.239 1.00 51.41 H new ATOM 0 HB2 PRO A 19 22.981 -9.802 -11.216 1.00 3.23 H new ATOM 0 HB3 PRO A 19 23.202 -11.499 -11.597 1.00 3.23 H new ATOM 0 HG2 PRO A 19 20.761 -9.775 -11.978 1.00 22.31 H new ATOM 0 HG3 PRO A 19 21.453 -10.959 -13.069 1.00 22.31 H new ATOM 0 HD2 PRO A 19 19.294 -11.542 -11.514 1.00 1.12 H new ATOM 0 HD3 PRO A 19 20.469 -12.769 -11.946 1.00 1.12 H new ATOM 309 N GLY A 20 22.876 -9.406 -8.339 1.00 22.35 N ATOM 310 CA GLY A 20 22.777 -8.216 -7.514 1.00 22.31 C ATOM 311 C GLY A 20 22.966 -8.515 -6.040 1.00 11.11 C ATOM 312 O GLY A 20 23.004 -7.603 -5.215 1.00 13.32 O ATOM 0 H GLY A 20 23.810 -9.812 -8.395 1.00 22.35 H new ATOM 0 HA2 GLY A 20 23.527 -7.493 -7.834 1.00 22.31 H new ATOM 0 HA3 GLY A 20 21.802 -7.753 -7.665 1.00 22.31 H new ATOM 316 N ALA A 21 23.083 -9.796 -5.708 1.00 31.44 N ATOM 317 CA ALA A 21 23.269 -10.213 -4.323 1.00 52.31 C ATOM 318 C ALA A 21 22.020 -9.935 -3.494 1.00 35.20 C ATOM 319 O ALA A 21 22.098 -9.756 -2.279 1.00 53.11 O ATOM 320 CB ALA A 21 24.474 -9.508 -3.718 1.00 31.45 C ATOM 0 H ALA A 21 23.052 -10.564 -6.379 1.00 31.44 H new ATOM 0 HA ALA A 21 23.448 -11.288 -4.313 1.00 52.31 H new ATOM 0 HB1 ALA A 21 24.602 -9.828 -2.684 1.00 31.45 H new ATOM 0 HB2 ALA A 21 25.368 -9.760 -4.289 1.00 31.45 H new ATOM 0 HB3 ALA A 21 24.317 -8.430 -3.747 1.00 31.45 H new ATOM 326 N GLU A 22 20.869 -9.901 -4.159 1.00 50.40 N ATOM 327 CA GLU A 22 19.603 -9.643 -3.482 1.00 5.01 C ATOM 328 C GLU A 22 18.640 -10.812 -3.667 1.00 12.43 C ATOM 329 O GLU A 22 17.720 -10.767 -4.483 1.00 73.25 O ATOM 330 CB GLU A 22 18.969 -8.356 -4.012 1.00 12.51 C ATOM 331 CG GLU A 22 19.167 -7.158 -3.098 1.00 33.23 C ATOM 332 CD GLU A 22 18.889 -5.840 -3.794 1.00 63.13 C ATOM 333 OE1 GLU A 22 17.893 -5.764 -4.543 1.00 55.11 O ATOM 334 OE2 GLU A 22 19.668 -4.886 -3.591 1.00 42.33 O ATOM 0 H GLU A 22 20.787 -10.049 -5.165 1.00 50.40 H new ATOM 0 HA GLU A 22 19.806 -9.527 -2.417 1.00 5.01 H new ATOM 0 HB2 GLU A 22 19.392 -8.129 -4.991 1.00 12.51 H new ATOM 0 HB3 GLU A 22 17.901 -8.520 -4.156 1.00 12.51 H new ATOM 0 HG2 GLU A 22 18.510 -7.253 -2.233 1.00 33.23 H new ATOM 0 HG3 GLU A 22 20.190 -7.157 -2.723 1.00 33.23 H new ATOM 341 N PRO A 23 18.855 -11.884 -2.890 1.00 42.03 N ATOM 342 CA PRO A 23 18.017 -13.085 -2.949 1.00 70.22 C ATOM 343 C PRO A 23 16.617 -12.843 -2.395 1.00 61.01 C ATOM 344 O PRO A 23 16.349 -13.111 -1.224 1.00 70.24 O ATOM 345 CB PRO A 23 18.772 -14.088 -2.074 1.00 25.21 C ATOM 346 CG PRO A 23 19.564 -13.248 -1.132 1.00 34.13 C ATOM 347 CD PRO A 23 19.933 -12.006 -1.895 1.00 22.24 C ATOM 0 HA PRO A 23 17.863 -13.424 -3.973 1.00 70.22 H new ATOM 0 HB2 PRO A 23 18.084 -14.742 -1.538 1.00 25.21 H new ATOM 0 HB3 PRO A 23 19.419 -14.728 -2.674 1.00 25.21 H new ATOM 0 HG2 PRO A 23 18.981 -13.002 -0.244 1.00 34.13 H new ATOM 0 HG3 PRO A 23 20.455 -13.776 -0.792 1.00 34.13 H new ATOM 0 HD2 PRO A 23 19.979 -11.133 -1.244 1.00 22.24 H new ATOM 0 HD3 PRO A 23 20.909 -12.101 -2.370 1.00 22.24 H new ATOM 355 N GLN A 24 15.729 -12.335 -3.244 1.00 23.30 N ATOM 356 CA GLN A 24 14.357 -12.057 -2.838 1.00 31.35 C ATOM 357 C GLN A 24 13.756 -13.249 -2.100 1.00 35.10 C ATOM 358 O GLN A 24 13.721 -13.278 -0.869 1.00 63.12 O ATOM 359 CB GLN A 24 13.501 -11.713 -4.058 1.00 1.13 C ATOM 360 CG GLN A 24 13.611 -10.259 -4.487 1.00 12.30 C ATOM 361 CD GLN A 24 15.022 -9.719 -4.364 1.00 41.20 C ATOM 362 OE1 GLN A 24 15.560 -9.599 -3.263 1.00 33.43 O ATOM 363 NE2 GLN A 24 15.631 -9.389 -5.497 1.00 71.22 N ATOM 0 H GLN A 24 15.935 -12.108 -4.217 1.00 23.30 H new ATOM 0 HA GLN A 24 14.371 -11.203 -2.161 1.00 31.35 H new ATOM 0 HB2 GLN A 24 13.796 -12.352 -4.890 1.00 1.13 H new ATOM 0 HB3 GLN A 24 12.458 -11.940 -3.836 1.00 1.13 H new ATOM 0 HG2 GLN A 24 13.278 -10.163 -5.521 1.00 12.30 H new ATOM 0 HG3 GLN A 24 12.940 -9.653 -3.878 1.00 12.30 H new ATOM 0 HE21 GLN A 24 15.148 -9.505 -6.388 1.00 71.22 H new ATOM 0 HE22 GLN A 24 16.582 -9.020 -5.476 1.00 71.22 H new TER 372 GLN A 24