USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 358 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 SER N :NH3+ 151:sc= 0.0255 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0922) USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= 2.17 (180deg=1.53) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 2.28 (180deg=2.08) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.0074 (180deg=-0.131) USER MOD Single : A 31 SER OG : rot 9:sc= 1.21 USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.0374 (180deg=-0.276) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 167:sc= 1.34 (180deg=0.846) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.368 44.931 16.811 1.00 24.43 N ATOM 2 CA SER A 1 -7.344 44.134 17.509 1.00 61.31 C ATOM 3 C SER A 1 -7.910 42.772 17.891 1.00 43.23 C ATOM 4 O SER A 1 -8.669 42.643 18.854 1.00 41.14 O ATOM 5 CB SER A 1 -6.858 44.886 18.748 1.00 43.35 C ATOM 6 OG SER A 1 -6.397 46.182 18.396 1.00 14.11 O ATOM 0 H1 SER A 1 -8.197 45.942 16.983 1.00 24.43 H new ATOM 0 H2 SER A 1 -8.320 44.740 15.790 1.00 24.43 H new ATOM 0 H3 SER A 1 -9.311 44.674 17.167 1.00 24.43 H new ATOM 0 HA SER A 1 -6.496 43.977 16.843 1.00 61.31 H new ATOM 0 HB2 SER A 1 -7.668 44.967 19.473 1.00 43.35 H new ATOM 0 HB3 SER A 1 -6.055 44.326 19.228 1.00 43.35 H new ATOM 0 HG SER A 1 -6.091 46.650 19.201 1.00 14.11 H new ATOM 14 N SER A 2 -7.559 41.765 17.107 1.00 73.30 N ATOM 15 CA SER A 2 -8.075 40.426 17.306 1.00 15.31 C ATOM 16 C SER A 2 -7.178 39.648 18.261 1.00 25.22 C ATOM 17 O SER A 2 -6.059 40.072 18.562 1.00 32.33 O ATOM 18 CB SER A 2 -8.155 39.710 15.957 1.00 62.21 C ATOM 19 OG SER A 2 -8.694 40.568 14.963 1.00 51.22 O ATOM 0 H SER A 2 -6.914 41.854 16.322 1.00 73.30 H new ATOM 0 HA SER A 2 -9.071 40.487 17.744 1.00 15.31 H new ATOM 0 HB2 SER A 2 -7.161 39.378 15.657 1.00 62.21 H new ATOM 0 HB3 SER A 2 -8.775 38.818 16.049 1.00 62.21 H new ATOM 0 HG SER A 2 -8.735 40.092 14.107 1.00 51.22 H new ATOM 25 N LEU A 3 -7.655 38.500 18.719 1.00 5.04 N ATOM 26 CA LEU A 3 -6.866 37.631 19.589 1.00 71.04 C ATOM 27 C LEU A 3 -5.868 36.820 18.759 1.00 72.54 C ATOM 28 O LEU A 3 -5.613 35.652 19.036 1.00 42.21 O ATOM 29 CB LEU A 3 -7.777 36.687 20.401 1.00 74.20 C ATOM 30 CG LEU A 3 -8.522 35.601 19.610 1.00 51.03 C ATOM 31 CD1 LEU A 3 -9.087 34.559 20.559 1.00 24.32 C ATOM 32 CD2 LEU A 3 -9.645 36.196 18.775 1.00 74.11 C ATOM 0 H LEU A 3 -8.587 38.145 18.504 1.00 5.04 H new ATOM 0 HA LEU A 3 -6.317 38.259 20.291 1.00 71.04 H new ATOM 0 HB2 LEU A 3 -7.169 36.198 21.162 1.00 74.20 H new ATOM 0 HB3 LEU A 3 -8.515 37.294 20.925 1.00 74.20 H new ATOM 0 HG LEU A 3 -7.807 35.130 18.935 1.00 51.03 H new ATOM 0 HD11 LEU A 3 -9.613 33.794 19.988 1.00 24.32 H new ATOM 0 HD12 LEU A 3 -8.274 34.098 21.120 1.00 24.32 H new ATOM 0 HD13 LEU A 3 -9.781 35.036 21.252 1.00 24.32 H new ATOM 0 HD21 LEU A 3 -10.152 35.401 18.228 1.00 74.11 H new ATOM 0 HD22 LEU A 3 -10.358 36.698 19.429 1.00 74.11 H new ATOM 0 HD23 LEU A 3 -9.231 36.916 18.069 1.00 74.11 H new ATOM 44 N LEU A 4 -5.281 37.462 17.759 1.00 74.52 N ATOM 45 CA LEU A 4 -4.380 36.792 16.832 1.00 32.22 C ATOM 46 C LEU A 4 -3.054 36.459 17.520 1.00 75.42 C ATOM 47 O LEU A 4 -2.806 35.307 17.879 1.00 24.14 O ATOM 48 CB LEU A 4 -4.150 37.684 15.605 1.00 1.53 C ATOM 49 CG LEU A 4 -3.867 36.958 14.283 1.00 2.15 C ATOM 50 CD1 LEU A 4 -3.831 37.953 13.135 1.00 53.24 C ATOM 51 CD2 LEU A 4 -2.557 36.189 14.347 1.00 2.53 C ATOM 0 H LEU A 4 -5.414 38.455 17.568 1.00 74.52 H new ATOM 0 HA LEU A 4 -4.832 35.855 16.506 1.00 32.22 H new ATOM 0 HB2 LEU A 4 -5.030 38.313 15.469 1.00 1.53 H new ATOM 0 HB3 LEU A 4 -3.313 38.349 15.817 1.00 1.53 H new ATOM 0 HG LEU A 4 -4.672 36.243 14.113 1.00 2.15 H new ATOM 0 HD11 LEU A 4 -3.629 37.426 12.203 1.00 53.24 H new ATOM 0 HD12 LEU A 4 -4.793 38.461 13.064 1.00 53.24 H new ATOM 0 HD13 LEU A 4 -3.045 38.687 13.314 1.00 53.24 H new ATOM 0 HD21 LEU A 4 -2.384 35.685 13.396 1.00 2.53 H new ATOM 0 HD22 LEU A 4 -1.738 36.881 14.545 1.00 2.53 H new ATOM 0 HD23 LEU A 4 -2.608 35.449 15.146 1.00 2.53 H new ATOM 63 N GLU A 5 -2.220 37.474 17.729 1.00 51.32 N ATOM 64 CA GLU A 5 -0.905 37.262 18.321 1.00 64.31 C ATOM 65 C GLU A 5 -1.039 36.977 19.812 1.00 42.33 C ATOM 66 O GLU A 5 -0.904 35.841 20.248 1.00 40.02 O ATOM 67 CB GLU A 5 -0.008 38.487 18.094 1.00 1.30 C ATOM 68 CG GLU A 5 1.484 38.169 18.032 1.00 54.40 C ATOM 69 CD GLU A 5 2.009 37.463 19.269 1.00 32.21 C ATOM 70 OE1 GLU A 5 2.234 38.137 20.295 1.00 74.52 O ATOM 71 OE2 GLU A 5 2.198 36.231 19.218 1.00 21.23 O ATOM 0 H GLU A 5 -2.430 38.445 17.499 1.00 51.32 H new ATOM 0 HA GLU A 5 -0.443 36.401 17.838 1.00 64.31 H new ATOM 0 HB2 GLU A 5 -0.303 38.972 17.164 1.00 1.30 H new ATOM 0 HB3 GLU A 5 -0.182 39.204 18.896 1.00 1.30 H new ATOM 0 HG2 GLU A 5 1.678 37.546 17.159 1.00 54.40 H new ATOM 0 HG3 GLU A 5 2.039 39.097 17.891 1.00 54.40 H new ATOM 78 N LYS A 6 -1.357 38.006 20.587 1.00 15.11 N ATOM 79 CA LYS A 6 -1.410 37.891 22.044 1.00 55.03 C ATOM 80 C LYS A 6 -2.699 37.211 22.523 1.00 72.52 C ATOM 81 O LYS A 6 -3.170 37.467 23.632 1.00 53.21 O ATOM 82 CB LYS A 6 -1.268 39.276 22.689 1.00 41.41 C ATOM 83 CG LYS A 6 -2.278 40.303 22.194 1.00 52.03 C ATOM 84 CD LYS A 6 -2.114 41.639 22.906 1.00 53.30 C ATOM 85 CE LYS A 6 -2.413 41.520 24.395 1.00 63.11 C ATOM 86 NZ LYS A 6 -3.846 41.222 24.659 1.00 53.32 N ATOM 0 H LYS A 6 -1.584 38.935 20.232 1.00 15.11 H new ATOM 0 HA LYS A 6 -0.576 37.261 22.353 1.00 55.03 H new ATOM 0 HB2 LYS A 6 -1.371 39.173 23.769 1.00 41.41 H new ATOM 0 HB3 LYS A 6 -0.262 39.651 22.499 1.00 41.41 H new ATOM 0 HG2 LYS A 6 -2.157 40.445 21.120 1.00 52.03 H new ATOM 0 HG3 LYS A 6 -3.288 39.927 22.354 1.00 52.03 H new ATOM 0 HD2 LYS A 6 -1.096 42.004 22.766 1.00 53.30 H new ATOM 0 HD3 LYS A 6 -2.781 42.375 22.458 1.00 53.30 H new ATOM 0 HE2 LYS A 6 -1.795 40.733 24.826 1.00 63.11 H new ATOM 0 HE3 LYS A 6 -2.139 42.450 24.894 1.00 63.11 H new ATOM 0 HZ1 LYS A 6 -4.039 41.317 25.677 1.00 53.32 H new ATOM 0 HZ2 LYS A 6 -4.443 41.890 24.130 1.00 53.32 H new ATOM 0 HZ3 LYS A 6 -4.060 40.251 24.355 1.00 53.32 H new ATOM 100 N GLY A 7 -3.250 36.336 21.698 1.00 21.31 N ATOM 101 CA GLY A 7 -4.443 35.609 22.077 1.00 13.52 C ATOM 102 C GLY A 7 -4.318 34.125 21.797 1.00 31.34 C ATOM 103 O GLY A 7 -3.933 33.351 22.673 1.00 24.33 O ATOM 0 H GLY A 7 -2.891 36.115 20.769 1.00 21.31 H new ATOM 0 HA2 GLY A 7 -4.639 35.762 23.138 1.00 13.52 H new ATOM 0 HA3 GLY A 7 -5.299 36.009 21.534 1.00 13.52 H new ATOM 107 N LEU A 8 -4.621 33.741 20.563 1.00 31.25 N ATOM 108 CA LEU A 8 -4.602 32.344 20.151 1.00 1.22 C ATOM 109 C LEU A 8 -3.182 31.790 20.226 1.00 11.40 C ATOM 110 O LEU A 8 -2.931 30.780 20.883 1.00 65.13 O ATOM 111 CB LEU A 8 -5.165 32.223 18.722 1.00 63.33 C ATOM 112 CG LEU A 8 -5.667 30.832 18.294 1.00 32.30 C ATOM 113 CD1 LEU A 8 -4.513 29.858 18.084 1.00 1.30 C ATOM 114 CD2 LEU A 8 -6.648 30.286 19.321 1.00 63.40 C ATOM 0 H LEU A 8 -4.886 34.389 19.821 1.00 31.25 H new ATOM 0 HA LEU A 8 -5.227 31.758 20.825 1.00 1.22 H new ATOM 0 HB2 LEU A 8 -5.989 32.929 18.620 1.00 63.33 H new ATOM 0 HB3 LEU A 8 -4.389 32.535 18.023 1.00 63.33 H new ATOM 0 HG LEU A 8 -6.180 30.942 17.339 1.00 32.30 H new ATOM 0 HD11 LEU A 8 -4.907 28.887 17.783 1.00 1.30 H new ATOM 0 HD12 LEU A 8 -3.852 30.239 17.305 1.00 1.30 H new ATOM 0 HD13 LEU A 8 -3.954 29.750 19.014 1.00 1.30 H new ATOM 0 HD21 LEU A 8 -6.995 29.302 19.006 1.00 63.40 H new ATOM 0 HD22 LEU A 8 -6.153 30.203 20.289 1.00 63.40 H new ATOM 0 HD23 LEU A 8 -7.500 30.961 19.405 1.00 63.40 H new ATOM 126 N ASP A 9 -2.249 32.460 19.565 1.00 52.04 N ATOM 127 CA ASP A 9 -0.862 32.010 19.570 1.00 72.23 C ATOM 128 C ASP A 9 -0.165 32.480 20.841 1.00 65.33 C ATOM 129 O ASP A 9 0.876 31.953 21.234 1.00 12.51 O ATOM 130 CB ASP A 9 -0.121 32.510 18.332 1.00 32.20 C ATOM 131 CG ASP A 9 1.238 31.856 18.176 1.00 45.40 C ATOM 132 OD1 ASP A 9 1.292 30.677 17.774 1.00 75.44 O ATOM 133 OD2 ASP A 9 2.258 32.514 18.461 1.00 63.24 O ATOM 0 H ASP A 9 -2.422 33.307 19.024 1.00 52.04 H new ATOM 0 HA ASP A 9 -0.852 30.920 19.547 1.00 72.23 H new ATOM 0 HB2 ASP A 9 -0.722 32.310 17.445 1.00 32.20 H new ATOM 0 HB3 ASP A 9 0.003 33.591 18.396 1.00 32.20 H new ATOM 138 N GLY A 10 -0.763 33.465 21.492 1.00 53.41 N ATOM 139 CA GLY A 10 -0.256 33.937 22.763 1.00 21.31 C ATOM 140 C GLY A 10 -0.416 32.893 23.839 1.00 53.35 C ATOM 141 O GLY A 10 0.299 32.906 24.841 1.00 41.11 O ATOM 0 H GLY A 10 -1.597 33.949 21.160 1.00 53.41 H new ATOM 0 HA2 GLY A 10 0.797 34.200 22.662 1.00 21.31 H new ATOM 0 HA3 GLY A 10 -0.784 34.845 23.053 1.00 21.31 H new ATOM 145 N ALA A 11 -1.352 31.976 23.622 1.00 52.11 N ATOM 146 CA ALA A 11 -1.560 30.861 24.530 1.00 13.10 C ATOM 147 C ALA A 11 -0.306 30.004 24.620 1.00 34.12 C ATOM 148 O ALA A 11 0.005 29.460 25.677 1.00 14.44 O ATOM 149 CB ALA A 11 -2.746 30.025 24.077 1.00 21.05 C ATOM 0 H ALA A 11 -1.981 31.986 22.819 1.00 52.11 H new ATOM 0 HA ALA A 11 -1.775 31.258 25.522 1.00 13.10 H new ATOM 0 HB1 ALA A 11 -2.890 29.193 24.767 1.00 21.05 H new ATOM 0 HB2 ALA A 11 -3.643 30.644 24.063 1.00 21.05 H new ATOM 0 HB3 ALA A 11 -2.557 29.637 23.076 1.00 21.05 H new ATOM 155 N LYS A 12 0.425 29.908 23.510 1.00 44.14 N ATOM 156 CA LYS A 12 1.664 29.134 23.474 1.00 53.40 C ATOM 157 C LYS A 12 2.708 29.754 24.395 1.00 41.25 C ATOM 158 O LYS A 12 3.456 29.050 25.064 1.00 42.24 O ATOM 159 CB LYS A 12 2.236 29.049 22.054 1.00 43.21 C ATOM 160 CG LYS A 12 1.427 28.198 21.080 1.00 30.42 C ATOM 161 CD LYS A 12 0.174 28.907 20.594 1.00 72.21 C ATOM 162 CE LYS A 12 -0.417 28.232 19.367 1.00 24.42 C ATOM 163 NZ LYS A 12 0.552 28.183 18.241 1.00 20.14 N ATOM 0 H LYS A 12 0.181 30.355 22.626 1.00 44.14 H new ATOM 0 HA LYS A 12 1.424 28.127 23.814 1.00 53.40 H new ATOM 0 HB2 LYS A 12 2.316 30.058 21.650 1.00 43.21 H new ATOM 0 HB3 LYS A 12 3.248 28.647 22.110 1.00 43.21 H new ATOM 0 HG2 LYS A 12 2.050 27.939 20.224 1.00 30.42 H new ATOM 0 HG3 LYS A 12 1.147 27.263 21.565 1.00 30.42 H new ATOM 0 HD2 LYS A 12 -0.568 28.923 21.393 1.00 72.21 H new ATOM 0 HD3 LYS A 12 0.411 29.945 20.359 1.00 72.21 H new ATOM 0 HE2 LYS A 12 -0.727 27.219 19.624 1.00 24.42 H new ATOM 0 HE3 LYS A 12 -1.312 28.769 19.053 1.00 24.42 H new ATOM 0 HZ1 LYS A 12 0.036 28.091 17.343 1.00 20.14 H new ATOM 0 HZ2 LYS A 12 1.115 29.058 18.229 1.00 20.14 H new ATOM 0 HZ3 LYS A 12 1.184 27.366 18.363 1.00 20.14 H new ATOM 177 N LYS A 13 2.741 31.083 24.434 1.00 54.45 N ATOM 178 CA LYS A 13 3.695 31.797 25.273 1.00 10.11 C ATOM 179 C LYS A 13 3.300 31.700 26.744 1.00 75.24 C ATOM 180 O LYS A 13 4.125 31.913 27.634 1.00 3.33 O ATOM 181 CB LYS A 13 3.803 33.271 24.858 1.00 64.40 C ATOM 182 CG LYS A 13 4.588 33.509 23.571 1.00 54.35 C ATOM 183 CD LYS A 13 3.700 33.539 22.335 1.00 74.52 C ATOM 184 CE LYS A 13 4.515 33.893 21.099 1.00 60.14 C ATOM 185 NZ LYS A 13 3.668 34.148 19.904 1.00 0.21 N ATOM 0 H LYS A 13 2.119 31.685 23.895 1.00 54.45 H new ATOM 0 HA LYS A 13 4.669 31.327 25.137 1.00 10.11 H new ATOM 0 HB2 LYS A 13 2.798 33.676 24.736 1.00 64.40 H new ATOM 0 HB3 LYS A 13 4.276 33.829 25.666 1.00 64.40 H new ATOM 0 HG2 LYS A 13 5.127 34.453 23.649 1.00 54.35 H new ATOM 0 HG3 LYS A 13 5.336 32.724 23.457 1.00 54.35 H new ATOM 0 HD2 LYS A 13 3.225 32.568 22.198 1.00 74.52 H new ATOM 0 HD3 LYS A 13 2.901 34.268 22.472 1.00 74.52 H new ATOM 0 HE2 LYS A 13 5.117 34.777 21.307 1.00 60.14 H new ATOM 0 HE3 LYS A 13 5.208 33.080 20.881 1.00 60.14 H new ATOM 0 HZ1 LYS A 13 4.271 34.217 19.059 1.00 0.21 H new ATOM 0 HZ2 LYS A 13 2.992 33.367 19.784 1.00 0.21 H new ATOM 0 HZ3 LYS A 13 3.148 35.039 20.031 1.00 0.21 H new ATOM 199 N ALA A 14 2.036 31.375 26.990 1.00 20.42 N ATOM 200 CA ALA A 14 1.526 31.255 28.350 1.00 44.21 C ATOM 201 C ALA A 14 1.698 29.833 28.881 1.00 30.33 C ATOM 202 O ALA A 14 2.193 29.630 29.994 1.00 0.00 O ATOM 203 CB ALA A 14 0.062 31.665 28.403 1.00 1.30 C ATOM 0 H ALA A 14 1.345 31.190 26.263 1.00 20.42 H new ATOM 0 HA ALA A 14 2.104 31.925 28.987 1.00 44.21 H new ATOM 0 HB1 ALA A 14 -0.306 31.570 29.425 1.00 1.30 H new ATOM 0 HB2 ALA A 14 -0.038 32.700 28.076 1.00 1.30 H new ATOM 0 HB3 ALA A 14 -0.521 31.019 27.746 1.00 1.30 H new ATOM 209 N VAL A 15 1.291 28.852 28.083 1.00 34.03 N ATOM 210 CA VAL A 15 1.385 27.450 28.483 1.00 24.04 C ATOM 211 C VAL A 15 2.827 26.955 28.366 1.00 71.23 C ATOM 212 O VAL A 15 3.235 26.006 29.043 1.00 42.40 O ATOM 213 CB VAL A 15 0.447 26.551 27.635 1.00 72.12 C ATOM 214 CG1 VAL A 15 0.895 26.493 26.180 1.00 74.33 C ATOM 215 CG2 VAL A 15 0.355 25.153 28.231 1.00 31.25 C ATOM 0 H VAL A 15 0.893 29.000 27.156 1.00 34.03 H new ATOM 0 HA VAL A 15 1.067 27.384 29.524 1.00 24.04 H new ATOM 0 HB VAL A 15 -0.547 26.998 27.655 1.00 72.12 H new ATOM 0 HG11 VAL A 15 0.215 25.855 25.615 1.00 74.33 H new ATOM 0 HG12 VAL A 15 0.886 27.497 25.756 1.00 74.33 H new ATOM 0 HG13 VAL A 15 1.905 26.086 26.126 1.00 74.33 H new ATOM 0 HG21 VAL A 15 -0.308 24.540 27.620 1.00 31.25 H new ATOM 0 HG22 VAL A 15 1.347 24.702 28.255 1.00 31.25 H new ATOM 0 HG23 VAL A 15 -0.040 25.215 29.245 1.00 31.25 H new ATOM 225 N GLY A 16 3.603 27.619 27.519 1.00 34.22 N ATOM 226 CA GLY A 16 4.986 27.249 27.321 1.00 43.11 C ATOM 227 C GLY A 16 5.892 27.808 28.395 1.00 55.22 C ATOM 228 O GLY A 16 6.793 28.591 28.106 1.00 13.24 O ATOM 0 H GLY A 16 3.293 28.415 26.962 1.00 34.22 H new ATOM 0 HA2 GLY A 16 5.070 26.162 27.308 1.00 43.11 H new ATOM 0 HA3 GLY A 16 5.319 27.606 26.347 1.00 43.11 H new ATOM 232 N GLY A 17 5.643 27.422 29.637 1.00 33.03 N ATOM 233 CA GLY A 17 6.510 27.830 30.723 1.00 11.25 C ATOM 234 C GLY A 17 7.659 26.866 30.893 1.00 45.11 C ATOM 235 O GLY A 17 8.791 27.269 31.168 1.00 30.21 O ATOM 0 H GLY A 17 4.857 26.834 29.913 1.00 33.03 H new ATOM 0 HA2 GLY A 17 6.896 28.830 30.528 1.00 11.25 H new ATOM 0 HA3 GLY A 17 5.937 27.885 31.649 1.00 11.25 H new ATOM 239 N LEU A 18 7.362 25.590 30.713 1.00 13.02 N ATOM 240 CA LEU A 18 8.371 24.545 30.782 1.00 23.14 C ATOM 241 C LEU A 18 8.993 24.300 29.409 1.00 2.22 C ATOM 242 O LEU A 18 9.761 23.356 29.220 1.00 15.31 O ATOM 243 CB LEU A 18 7.760 23.252 31.348 1.00 53.22 C ATOM 244 CG LEU A 18 6.386 22.837 30.783 1.00 51.33 C ATOM 245 CD1 LEU A 18 6.498 22.314 29.356 1.00 22.13 C ATOM 246 CD2 LEU A 18 5.744 21.785 31.677 1.00 22.54 C ATOM 0 H LEU A 18 6.421 25.250 30.516 1.00 13.02 H new ATOM 0 HA LEU A 18 9.165 24.873 31.453 1.00 23.14 H new ATOM 0 HB2 LEU A 18 8.462 22.437 31.172 1.00 53.22 H new ATOM 0 HB3 LEU A 18 7.666 23.363 32.428 1.00 53.22 H new ATOM 0 HG LEU A 18 5.756 23.726 30.763 1.00 51.33 H new ATOM 0 HD11 LEU A 18 5.510 22.032 28.993 1.00 22.13 H new ATOM 0 HD12 LEU A 18 6.911 23.092 28.715 1.00 22.13 H new ATOM 0 HD13 LEU A 18 7.153 21.443 29.338 1.00 22.13 H new ATOM 0 HD21 LEU A 18 4.775 21.501 31.267 1.00 22.54 H new ATOM 0 HD22 LEU A 18 6.388 20.907 31.726 1.00 22.54 H new ATOM 0 HD23 LEU A 18 5.608 22.192 32.679 1.00 22.54 H new ATOM 258 N GLY A 19 8.657 25.159 28.456 1.00 3.52 N ATOM 259 CA GLY A 19 9.171 25.020 27.113 1.00 23.31 C ATOM 260 C GLY A 19 8.865 26.235 26.268 1.00 73.24 C ATOM 261 O GLY A 19 8.209 26.127 25.234 1.00 24.11 O ATOM 0 H GLY A 19 8.033 25.954 28.593 1.00 3.52 H new ATOM 0 HA2 GLY A 19 10.249 24.865 27.150 1.00 23.31 H new ATOM 0 HA3 GLY A 19 8.738 24.135 26.648 1.00 23.31 H new ATOM 265 N LYS A 20 9.339 27.392 26.714 1.00 32.12 N ATOM 266 CA LYS A 20 9.111 28.643 26.001 1.00 3.41 C ATOM 267 C LYS A 20 9.927 28.669 24.714 1.00 51.53 C ATOM 268 O LYS A 20 9.588 29.361 23.753 1.00 24.24 O ATOM 269 CB LYS A 20 9.474 29.824 26.906 1.00 72.34 C ATOM 270 CG LYS A 20 9.128 31.186 26.329 1.00 51.24 C ATOM 271 CD LYS A 20 9.087 32.240 27.423 1.00 4.23 C ATOM 272 CE LYS A 20 7.966 31.957 28.413 1.00 13.51 C ATOM 273 NZ LYS A 20 8.016 32.850 29.600 1.00 44.43 N ATOM 0 H LYS A 20 9.886 27.490 27.569 1.00 32.12 H new ATOM 0 HA LYS A 20 8.057 28.722 25.734 1.00 3.41 H new ATOM 0 HB2 LYS A 20 8.961 29.706 27.860 1.00 72.34 H new ATOM 0 HB3 LYS A 20 10.544 29.792 27.113 1.00 72.34 H new ATOM 0 HG2 LYS A 20 9.865 31.465 25.576 1.00 51.24 H new ATOM 0 HG3 LYS A 20 8.162 31.139 25.827 1.00 51.24 H new ATOM 0 HD2 LYS A 20 10.042 32.262 27.947 1.00 4.23 H new ATOM 0 HD3 LYS A 20 8.944 33.225 26.979 1.00 4.23 H new ATOM 0 HE2 LYS A 20 7.005 32.077 27.913 1.00 13.51 H new ATOM 0 HE3 LYS A 20 8.028 30.919 28.740 1.00 13.51 H new ATOM 0 HZ1 LYS A 20 7.232 32.617 30.243 1.00 44.43 H new ATOM 0 HZ2 LYS A 20 8.921 32.719 30.095 1.00 44.43 H new ATOM 0 HZ3 LYS A 20 7.930 33.840 29.293 1.00 44.43 H new ATOM 287 N LEU A 21 11.002 27.899 24.707 1.00 43.21 N ATOM 288 CA LEU A 21 11.813 27.724 23.518 1.00 62.41 C ATOM 289 C LEU A 21 11.972 26.235 23.231 1.00 40.10 C ATOM 290 O LEU A 21 11.975 25.412 24.153 1.00 2.13 O ATOM 291 CB LEU A 21 13.190 28.396 23.672 1.00 71.44 C ATOM 292 CG LEU A 21 14.129 27.785 24.720 1.00 42.01 C ATOM 293 CD1 LEU A 21 15.548 28.288 24.510 1.00 3.14 C ATOM 294 CD2 LEU A 21 13.668 28.109 26.135 1.00 52.35 C ATOM 0 H LEU A 21 11.334 27.381 25.521 1.00 43.21 H new ATOM 0 HA LEU A 21 11.310 28.205 22.679 1.00 62.41 H new ATOM 0 HB2 LEU A 21 13.693 28.371 22.705 1.00 71.44 H new ATOM 0 HB3 LEU A 21 13.033 29.445 23.923 1.00 71.44 H new ATOM 0 HG LEU A 21 14.107 26.702 24.596 1.00 42.01 H new ATOM 0 HD11 LEU A 21 16.205 27.847 25.260 1.00 3.14 H new ATOM 0 HD12 LEU A 21 15.891 28.004 23.515 1.00 3.14 H new ATOM 0 HD13 LEU A 21 15.567 29.374 24.604 1.00 3.14 H new ATOM 0 HD21 LEU A 21 14.355 27.661 26.853 1.00 52.35 H new ATOM 0 HD22 LEU A 21 13.652 29.190 26.274 1.00 52.35 H new ATOM 0 HD23 LEU A 21 12.667 27.708 26.292 1.00 52.35 H new ATOM 306 N GLY A 22 12.071 25.885 21.961 1.00 33.33 N ATOM 307 CA GLY A 22 12.229 24.495 21.587 1.00 75.02 C ATOM 308 C GLY A 22 10.907 23.845 21.235 1.00 73.01 C ATOM 309 O GLY A 22 10.796 23.148 20.226 1.00 32.13 O ATOM 0 H GLY A 22 12.045 26.539 21.179 1.00 33.33 H new ATOM 0 HA2 GLY A 22 12.905 24.424 20.735 1.00 75.02 H new ATOM 0 HA3 GLY A 22 12.693 23.950 22.409 1.00 75.02 H new ATOM 313 N LYS A 23 9.898 24.083 22.064 1.00 42.21 N ATOM 314 CA LYS A 23 8.572 23.508 21.853 1.00 21.42 C ATOM 315 C LYS A 23 7.869 24.193 20.685 1.00 24.31 C ATOM 316 O LYS A 23 6.964 23.626 20.074 1.00 0.01 O ATOM 317 CB LYS A 23 7.727 23.633 23.124 1.00 72.44 C ATOM 318 CG LYS A 23 8.238 22.791 24.288 1.00 51.21 C ATOM 319 CD LYS A 23 8.039 21.307 24.033 1.00 10.22 C ATOM 320 CE LYS A 23 8.598 20.457 25.164 1.00 64.40 C ATOM 321 NZ LYS A 23 10.079 20.553 25.249 1.00 12.51 N ATOM 0 H LYS A 23 9.972 24.673 22.893 1.00 42.21 H new ATOM 0 HA LYS A 23 8.692 22.451 21.614 1.00 21.42 H new ATOM 0 HB2 LYS A 23 7.699 24.679 23.429 1.00 72.44 H new ATOM 0 HB3 LYS A 23 6.702 23.339 22.898 1.00 72.44 H new ATOM 0 HG2 LYS A 23 9.297 22.995 24.448 1.00 51.21 H new ATOM 0 HG3 LYS A 23 7.717 23.077 25.201 1.00 51.21 H new ATOM 0 HD2 LYS A 23 6.976 21.099 23.914 1.00 10.22 H new ATOM 0 HD3 LYS A 23 8.525 21.031 23.097 1.00 10.22 H new ATOM 0 HE2 LYS A 23 8.159 20.776 26.109 1.00 64.40 H new ATOM 0 HE3 LYS A 23 8.310 19.417 25.013 1.00 64.40 H new ATOM 0 HZ1 LYS A 23 10.437 19.826 25.901 1.00 12.51 H new ATOM 0 HZ2 LYS A 23 10.491 20.406 24.306 1.00 12.51 H new ATOM 0 HZ3 LYS A 23 10.346 21.495 25.600 1.00 12.51 H new ATOM 335 N ASP A 24 8.320 25.401 20.366 1.00 23.43 N ATOM 336 CA ASP A 24 7.751 26.183 19.273 1.00 70.44 C ATOM 337 C ASP A 24 8.067 25.524 17.934 1.00 63.44 C ATOM 338 O ASP A 24 7.292 25.622 16.983 1.00 4.23 O ATOM 339 CB ASP A 24 8.296 27.619 19.302 1.00 74.34 C ATOM 340 CG ASP A 24 9.794 27.688 19.073 1.00 22.04 C ATOM 341 OD1 ASP A 24 10.538 26.944 19.746 1.00 74.43 O ATOM 342 OD2 ASP A 24 10.238 28.498 18.233 1.00 51.25 O ATOM 0 H ASP A 24 9.086 25.864 20.854 1.00 23.43 H new ATOM 0 HA ASP A 24 6.669 26.221 19.398 1.00 70.44 H new ATOM 0 HB2 ASP A 24 7.790 28.210 18.539 1.00 74.34 H new ATOM 0 HB3 ASP A 24 8.060 28.072 20.265 1.00 74.34 H new ATOM 347 N ALA A 25 9.200 24.833 17.871 1.00 23.54 N ATOM 348 CA ALA A 25 9.582 24.099 16.676 1.00 61.53 C ATOM 349 C ALA A 25 8.842 22.769 16.611 1.00 0.24 C ATOM 350 O ALA A 25 8.654 22.196 15.538 1.00 53.33 O ATOM 351 CB ALA A 25 11.085 23.871 16.651 1.00 72.22 C ATOM 0 H ALA A 25 9.870 24.767 18.637 1.00 23.54 H new ATOM 0 HA ALA A 25 9.308 24.692 15.803 1.00 61.53 H new ATOM 0 HB1 ALA A 25 11.355 23.320 15.750 1.00 72.22 H new ATOM 0 HB2 ALA A 25 11.599 24.832 16.656 1.00 72.22 H new ATOM 0 HB3 ALA A 25 11.381 23.297 17.529 1.00 72.22 H new ATOM 357 N VAL A 26 8.410 22.294 17.773 1.00 21.33 N ATOM 358 CA VAL A 26 7.685 21.032 17.864 1.00 23.31 C ATOM 359 C VAL A 26 6.276 21.183 17.301 1.00 3.44 C ATOM 360 O VAL A 26 5.729 20.247 16.713 1.00 52.20 O ATOM 361 CB VAL A 26 7.609 20.530 19.325 1.00 71.33 C ATOM 362 CG1 VAL A 26 6.876 19.198 19.410 1.00 42.20 C ATOM 363 CG2 VAL A 26 8.999 20.415 19.927 1.00 51.53 C ATOM 0 H VAL A 26 8.549 22.765 18.667 1.00 21.33 H new ATOM 0 HA VAL A 26 8.232 20.296 17.274 1.00 23.31 H new ATOM 0 HB VAL A 26 7.044 21.263 19.901 1.00 71.33 H new ATOM 0 HG11 VAL A 26 6.838 18.869 20.449 1.00 42.20 H new ATOM 0 HG12 VAL A 26 5.862 19.316 19.029 1.00 42.20 H new ATOM 0 HG13 VAL A 26 7.403 18.454 18.813 1.00 42.20 H new ATOM 0 HG21 VAL A 26 8.922 20.060 20.955 1.00 51.53 H new ATOM 0 HG22 VAL A 26 9.591 19.710 19.343 1.00 51.53 H new ATOM 0 HG23 VAL A 26 9.482 21.392 19.915 1.00 51.53 H new ATOM 373 N GLU A 27 5.700 22.374 17.476 1.00 30.55 N ATOM 374 CA GLU A 27 4.361 22.667 16.969 1.00 62.21 C ATOM 375 C GLU A 27 4.247 22.308 15.496 1.00 72.02 C ATOM 376 O GLU A 27 3.384 21.531 15.105 1.00 63.44 O ATOM 377 CB GLU A 27 4.020 24.147 17.138 1.00 65.25 C ATOM 378 CG GLU A 27 3.958 24.617 18.578 1.00 13.32 C ATOM 379 CD GLU A 27 3.420 26.027 18.690 1.00 23.43 C ATOM 380 OE1 GLU A 27 4.214 26.984 18.595 1.00 4.24 O ATOM 381 OE2 GLU A 27 2.193 26.184 18.849 1.00 61.44 O ATOM 0 H GLU A 27 6.142 23.152 17.966 1.00 30.55 H new ATOM 0 HA GLU A 27 3.661 22.065 17.548 1.00 62.21 H new ATOM 0 HB2 GLU A 27 4.764 24.741 16.607 1.00 65.25 H new ATOM 0 HB3 GLU A 27 3.058 24.342 16.664 1.00 65.25 H new ATOM 0 HG2 GLU A 27 3.326 23.941 19.153 1.00 13.32 H new ATOM 0 HG3 GLU A 27 4.955 24.573 19.017 1.00 13.32 H new ATOM 388 N ASP A 28 5.143 22.869 14.695 1.00 21.33 N ATOM 389 CA ASP A 28 5.123 22.683 13.245 1.00 11.11 C ATOM 390 C ASP A 28 5.044 21.208 12.874 1.00 10.21 C ATOM 391 O ASP A 28 4.178 20.803 12.103 1.00 15.11 O ATOM 392 CB ASP A 28 6.375 23.300 12.621 1.00 23.45 C ATOM 393 CG ASP A 28 6.309 23.347 11.107 1.00 1.42 C ATOM 394 OD1 ASP A 28 6.736 22.375 10.447 1.00 71.14 O ATOM 395 OD2 ASP A 28 5.841 24.375 10.567 1.00 2.21 O ATOM 0 H ASP A 28 5.902 23.464 15.027 1.00 21.33 H new ATOM 0 HA ASP A 28 4.234 23.181 12.858 1.00 11.11 H new ATOM 0 HB2 ASP A 28 6.508 24.311 13.007 1.00 23.45 H new ATOM 0 HB3 ASP A 28 7.249 22.725 12.925 1.00 23.45 H new ATOM 400 N LEU A 29 5.922 20.412 13.468 1.00 41.30 N ATOM 401 CA LEU A 29 6.035 18.995 13.145 1.00 34.14 C ATOM 402 C LEU A 29 4.708 18.255 13.328 1.00 33.32 C ATOM 403 O LEU A 29 4.289 17.495 12.453 1.00 42.15 O ATOM 404 CB LEU A 29 7.114 18.345 14.015 1.00 22.53 C ATOM 405 CG LEU A 29 8.514 18.950 13.876 1.00 33.04 C ATOM 406 CD1 LEU A 29 9.481 18.277 14.839 1.00 4.24 C ATOM 407 CD2 LEU A 29 9.012 18.821 12.445 1.00 3.54 C ATOM 0 H LEU A 29 6.575 20.728 14.185 1.00 41.30 H new ATOM 0 HA LEU A 29 6.312 18.921 12.093 1.00 34.14 H new ATOM 0 HB2 LEU A 29 6.807 18.414 15.059 1.00 22.53 H new ATOM 0 HB3 LEU A 29 7.167 17.285 13.768 1.00 22.53 H new ATOM 0 HG LEU A 29 8.458 20.010 14.126 1.00 33.04 H new ATOM 0 HD11 LEU A 29 10.471 18.718 14.728 1.00 4.24 H new ATOM 0 HD12 LEU A 29 9.133 18.419 15.862 1.00 4.24 H new ATOM 0 HD13 LEU A 29 9.532 17.211 14.618 1.00 4.24 H new ATOM 0 HD21 LEU A 29 10.008 19.256 12.366 1.00 3.54 H new ATOM 0 HD22 LEU A 29 9.053 17.768 12.168 1.00 3.54 H new ATOM 0 HD23 LEU A 29 8.332 19.346 11.774 1.00 3.54 H new ATOM 419 N GLU A 30 4.040 18.487 14.453 1.00 24.21 N ATOM 420 CA GLU A 30 2.813 17.762 14.763 1.00 4.11 C ATOM 421 C GLU A 30 1.578 18.467 14.203 1.00 71.22 C ATOM 422 O GLU A 30 0.520 17.853 14.048 1.00 1.45 O ATOM 423 CB GLU A 30 2.694 17.527 16.278 1.00 10.21 C ATOM 424 CG GLU A 30 2.831 18.779 17.133 1.00 52.24 C ATOM 425 CD GLU A 30 1.500 19.411 17.479 1.00 4.34 C ATOM 426 OE1 GLU A 30 0.872 18.982 18.472 1.00 44.14 O ATOM 427 OE2 GLU A 30 1.079 20.351 16.776 1.00 52.34 O ATOM 0 H GLU A 30 4.324 19.165 15.160 1.00 24.21 H new ATOM 0 HA GLU A 30 2.866 16.790 14.273 1.00 4.11 H new ATOM 0 HB2 GLU A 30 1.728 17.067 16.485 1.00 10.21 H new ATOM 0 HB3 GLU A 30 3.459 16.812 16.581 1.00 10.21 H new ATOM 0 HG2 GLU A 30 3.357 18.527 18.054 1.00 52.24 H new ATOM 0 HG3 GLU A 30 3.446 19.507 16.604 1.00 52.24 H new ATOM 434 N SER A 31 1.705 19.747 13.881 1.00 22.12 N ATOM 435 CA SER A 31 0.601 20.484 13.285 1.00 74.42 C ATOM 436 C SER A 31 0.528 20.243 11.776 1.00 13.13 C ATOM 437 O SER A 31 -0.563 20.142 11.212 1.00 4.55 O ATOM 438 CB SER A 31 0.727 21.981 13.578 1.00 71.52 C ATOM 439 OG SER A 31 0.625 22.248 14.969 1.00 32.23 O ATOM 0 H SER A 31 2.555 20.293 14.021 1.00 22.12 H new ATOM 0 HA SER A 31 -0.323 20.118 13.734 1.00 74.42 H new ATOM 0 HB2 SER A 31 1.684 22.347 13.205 1.00 71.52 H new ATOM 0 HB3 SER A 31 -0.052 22.525 13.044 1.00 71.52 H new ATOM 0 HG SER A 31 0.634 21.403 15.466 1.00 32.23 H new ATOM 445 N VAL A 32 1.682 20.145 11.120 1.00 10.30 N ATOM 446 CA VAL A 32 1.707 19.892 9.684 1.00 23.04 C ATOM 447 C VAL A 32 1.682 18.389 9.406 1.00 42.31 C ATOM 448 O VAL A 32 1.239 17.950 8.343 1.00 14.32 O ATOM 449 CB VAL A 32 2.936 20.540 8.995 1.00 22.10 C ATOM 450 CG1 VAL A 32 4.216 19.763 9.278 1.00 11.03 C ATOM 451 CG2 VAL A 32 2.710 20.671 7.498 1.00 53.01 C ATOM 0 H VAL A 32 2.600 20.236 11.554 1.00 10.30 H new ATOM 0 HA VAL A 32 0.814 20.353 9.262 1.00 23.04 H new ATOM 0 HB VAL A 32 3.056 21.538 9.416 1.00 22.10 H new ATOM 0 HG11 VAL A 32 5.054 20.248 8.778 1.00 11.03 H new ATOM 0 HG12 VAL A 32 4.398 19.740 10.352 1.00 11.03 H new ATOM 0 HG13 VAL A 32 4.113 18.744 8.906 1.00 11.03 H new ATOM 0 HG21 VAL A 32 3.585 21.128 7.037 1.00 53.01 H new ATOM 0 HG22 VAL A 32 2.547 19.683 7.067 1.00 53.01 H new ATOM 0 HG23 VAL A 32 1.836 21.296 7.315 1.00 53.01 H new ATOM 461 N GLY A 33 2.151 17.609 10.379 1.00 70.44 N ATOM 462 CA GLY A 33 2.140 16.165 10.252 1.00 51.11 C ATOM 463 C GLY A 33 3.127 15.662 9.218 1.00 72.00 C ATOM 464 O GLY A 33 2.737 15.257 8.122 1.00 14.42 O ATOM 0 H GLY A 33 2.540 17.956 11.256 1.00 70.44 H new ATOM 0 HA2 GLY A 33 2.373 15.717 11.218 1.00 51.11 H new ATOM 0 HA3 GLY A 33 1.137 15.836 9.981 1.00 51.11 H new ATOM 468 N LYS A 34 4.408 15.692 9.558 1.00 52.21 N ATOM 469 CA LYS A 34 5.439 15.230 8.637 1.00 4.52 C ATOM 470 C LYS A 34 5.572 13.710 8.679 1.00 13.01 C ATOM 471 O LYS A 34 5.007 13.011 7.837 1.00 61.23 O ATOM 472 CB LYS A 34 6.785 15.890 8.941 1.00 50.31 C ATOM 473 CG LYS A 34 6.785 17.394 8.724 1.00 55.44 C ATOM 474 CD LYS A 34 8.157 18.007 8.978 1.00 3.52 C ATOM 475 CE LYS A 34 9.190 17.536 7.965 1.00 53.40 C ATOM 476 NZ LYS A 34 8.815 17.899 6.573 1.00 61.43 N ATOM 0 H LYS A 34 4.757 16.028 10.456 1.00 52.21 H new ATOM 0 HA LYS A 34 5.135 15.520 7.631 1.00 4.52 H new ATOM 0 HB2 LYS A 34 7.058 15.680 9.975 1.00 50.31 H new ATOM 0 HB3 LYS A 34 7.552 15.440 8.311 1.00 50.31 H new ATOM 0 HG2 LYS A 34 6.473 17.613 7.703 1.00 55.44 H new ATOM 0 HG3 LYS A 34 6.053 17.856 9.387 1.00 55.44 H new ATOM 0 HD2 LYS A 34 8.081 19.094 8.939 1.00 3.52 H new ATOM 0 HD3 LYS A 34 8.490 17.746 9.983 1.00 3.52 H new ATOM 0 HE2 LYS A 34 10.159 17.975 8.205 1.00 53.40 H new ATOM 0 HE3 LYS A 34 9.303 16.454 8.039 1.00 53.40 H new ATOM 0 HZ1 LYS A 34 9.642 17.793 5.952 1.00 61.43 H new ATOM 0 HZ2 LYS A 34 8.053 17.272 6.244 1.00 61.43 H new ATOM 0 HZ3 LYS A 34 8.487 18.886 6.548 1.00 61.43 H new ATOM 490 N GLY A 35 6.298 13.191 9.664 1.00 41.30 N ATOM 491 CA GLY A 35 6.520 11.759 9.731 1.00 61.40 C ATOM 492 C GLY A 35 6.409 11.191 11.131 1.00 43.11 C ATOM 493 O GLY A 35 6.040 10.031 11.298 1.00 24.10 O ATOM 0 H GLY A 35 6.733 13.732 10.411 1.00 41.30 H new ATOM 0 HA2 GLY A 35 5.798 11.258 9.087 1.00 61.40 H new ATOM 0 HA3 GLY A 35 7.510 11.535 9.335 1.00 61.40 H new ATOM 497 N ALA A 36 6.716 12.015 12.131 1.00 41.12 N ATOM 498 CA ALA A 36 6.743 11.586 13.534 1.00 2.33 C ATOM 499 C ALA A 36 5.529 10.742 13.914 1.00 55.22 C ATOM 500 O ALA A 36 5.676 9.646 14.454 1.00 34.11 O ATOM 501 CB ALA A 36 6.834 12.799 14.448 1.00 40.41 C ATOM 0 H ALA A 36 6.953 12.998 11.995 1.00 41.12 H new ATOM 0 HA ALA A 36 7.625 10.958 13.659 1.00 2.33 H new ATOM 0 HB1 ALA A 36 6.853 12.471 15.487 1.00 40.41 H new ATOM 0 HB2 ALA A 36 7.745 13.355 14.226 1.00 40.41 H new ATOM 0 HB3 ALA A 36 5.969 13.442 14.287 1.00 40.41 H new ATOM 507 N VAL A 37 4.339 11.258 13.620 1.00 74.13 N ATOM 508 CA VAL A 37 3.093 10.585 13.970 1.00 20.22 C ATOM 509 C VAL A 37 2.990 9.226 13.278 1.00 23.54 C ATOM 510 O VAL A 37 2.702 8.211 13.917 1.00 0.12 O ATOM 511 CB VAL A 37 1.872 11.449 13.592 1.00 53.25 C ATOM 512 CG1 VAL A 37 0.581 10.795 14.067 1.00 73.34 C ATOM 513 CG2 VAL A 37 2.011 12.850 14.172 1.00 2.43 C ATOM 0 H VAL A 37 4.212 12.147 13.136 1.00 74.13 H new ATOM 0 HA VAL A 37 3.098 10.433 15.049 1.00 20.22 H new ATOM 0 HB VAL A 37 1.831 11.529 12.506 1.00 53.25 H new ATOM 0 HG11 VAL A 37 -0.267 11.421 13.790 1.00 73.34 H new ATOM 0 HG12 VAL A 37 0.477 9.815 13.601 1.00 73.34 H new ATOM 0 HG13 VAL A 37 0.609 10.680 15.151 1.00 73.34 H new ATOM 0 HG21 VAL A 37 1.141 13.446 13.896 1.00 2.43 H new ATOM 0 HG22 VAL A 37 2.079 12.789 15.258 1.00 2.43 H new ATOM 0 HG23 VAL A 37 2.912 13.319 13.778 1.00 2.43 H new ATOM 523 N HIS A 38 3.254 9.213 11.976 1.00 23.13 N ATOM 524 CA HIS A 38 3.154 7.987 11.188 1.00 31.50 C ATOM 525 C HIS A 38 4.164 6.963 11.676 1.00 31.23 C ATOM 526 O HIS A 38 3.884 5.768 11.721 1.00 75.22 O ATOM 527 CB HIS A 38 3.394 8.259 9.695 1.00 24.21 C ATOM 528 CG HIS A 38 2.477 9.278 9.087 1.00 61.31 C ATOM 529 ND1 HIS A 38 1.119 9.320 9.326 1.00 70.13 N ATOM 530 CD2 HIS A 38 2.735 10.303 8.240 1.00 1.33 C ATOM 531 CE1 HIS A 38 0.585 10.320 8.653 1.00 2.42 C ATOM 532 NE2 HIS A 38 1.544 10.935 7.990 1.00 73.40 N ATOM 0 H HIS A 38 3.538 10.035 11.444 1.00 23.13 H new ATOM 0 HA HIS A 38 2.143 7.598 11.314 1.00 31.50 H new ATOM 0 HB2 HIS A 38 4.423 8.591 9.561 1.00 24.21 H new ATOM 0 HB3 HIS A 38 3.288 7.322 9.148 1.00 24.21 H new ATOM 0 HD2 HIS A 38 3.700 10.573 7.836 1.00 1.33 H new ATOM 0 HE1 HIS A 38 -0.461 10.590 8.646 1.00 2.42 H new ATOM 0 HE2 HIS A 38 1.420 11.749 7.388 1.00 73.40 H new ATOM 541 N ASP A 39 5.341 7.449 12.048 1.00 10.41 N ATOM 542 CA ASP A 39 6.432 6.594 12.507 1.00 43.42 C ATOM 543 C ASP A 39 6.073 5.874 13.802 1.00 32.15 C ATOM 544 O ASP A 39 6.329 4.680 13.943 1.00 12.03 O ATOM 545 CB ASP A 39 7.704 7.420 12.704 1.00 11.21 C ATOM 546 CG ASP A 39 8.847 6.601 13.257 1.00 1.42 C ATOM 547 OD1 ASP A 39 9.341 5.706 12.542 1.00 42.13 O ATOM 548 OD2 ASP A 39 9.263 6.852 14.410 1.00 65.53 O ATOM 0 H ASP A 39 5.568 8.443 12.041 1.00 10.41 H new ATOM 0 HA ASP A 39 6.606 5.839 11.740 1.00 43.42 H new ATOM 0 HB2 ASP A 39 8.002 7.855 11.750 1.00 11.21 H new ATOM 0 HB3 ASP A 39 7.494 8.248 13.381 1.00 11.21 H new ATOM 553 N VAL A 40 5.464 6.596 14.738 1.00 44.25 N ATOM 554 CA VAL A 40 5.061 6.006 16.014 1.00 22.12 C ATOM 555 C VAL A 40 4.100 4.842 15.785 1.00 25.10 C ATOM 556 O VAL A 40 4.219 3.786 16.412 1.00 21.21 O ATOM 557 CB VAL A 40 4.390 7.047 16.940 1.00 51.21 C ATOM 558 CG1 VAL A 40 3.935 6.407 18.245 1.00 72.54 C ATOM 559 CG2 VAL A 40 5.338 8.201 17.218 1.00 20.22 C ATOM 0 H VAL A 40 5.239 7.586 14.640 1.00 44.25 H new ATOM 0 HA VAL A 40 5.967 5.645 16.501 1.00 22.12 H new ATOM 0 HB VAL A 40 3.509 7.434 16.428 1.00 51.21 H new ATOM 0 HG11 VAL A 40 3.467 7.162 18.877 1.00 72.54 H new ATOM 0 HG12 VAL A 40 3.216 5.616 18.031 1.00 72.54 H new ATOM 0 HG13 VAL A 40 4.796 5.984 18.762 1.00 72.54 H new ATOM 0 HG21 VAL A 40 4.849 8.924 17.871 1.00 20.22 H new ATOM 0 HG22 VAL A 40 6.238 7.824 17.703 1.00 20.22 H new ATOM 0 HG23 VAL A 40 5.608 8.685 16.279 1.00 20.22 H new ATOM 569 N LYS A 41 3.161 5.040 14.867 1.00 13.52 N ATOM 570 CA LYS A 41 2.197 4.007 14.515 1.00 54.24 C ATOM 571 C LYS A 41 2.900 2.885 13.752 1.00 14.52 C ATOM 572 O LYS A 41 2.635 1.706 13.975 1.00 55.02 O ATOM 573 CB LYS A 41 1.069 4.607 13.656 1.00 70.40 C ATOM 574 CG LYS A 41 -0.302 3.960 13.855 1.00 72.33 C ATOM 575 CD LYS A 41 -0.327 2.494 13.446 1.00 21.42 C ATOM 576 CE LYS A 41 -0.042 2.309 11.966 1.00 30.13 C ATOM 577 NZ LYS A 41 0.058 0.870 11.602 1.00 34.11 N ATOM 0 H LYS A 41 3.048 5.912 14.351 1.00 13.52 H new ATOM 0 HA LYS A 41 1.762 3.599 15.427 1.00 54.24 H new ATOM 0 HB2 LYS A 41 0.989 5.671 13.879 1.00 70.40 H new ATOM 0 HB3 LYS A 41 1.347 4.521 12.605 1.00 70.40 H new ATOM 0 HG2 LYS A 41 -0.590 4.045 14.903 1.00 72.33 H new ATOM 0 HG3 LYS A 41 -1.045 4.507 13.274 1.00 72.33 H new ATOM 0 HD2 LYS A 41 0.411 1.943 14.029 1.00 21.42 H new ATOM 0 HD3 LYS A 41 -1.302 2.069 13.683 1.00 21.42 H new ATOM 0 HE2 LYS A 41 -0.833 2.778 11.381 1.00 30.13 H new ATOM 0 HE3 LYS A 41 0.888 2.815 11.708 1.00 30.13 H new ATOM 0 HZ1 LYS A 41 0.032 0.771 10.567 1.00 34.11 H new ATOM 0 HZ2 LYS A 41 0.952 0.481 11.965 1.00 34.11 H new ATOM 0 HZ3 LYS A 41 -0.740 0.350 12.019 1.00 34.11 H new ATOM 591 N ASP A 42 3.806 3.273 12.864 1.00 42.04 N ATOM 592 CA ASP A 42 4.516 2.337 11.992 1.00 41.41 C ATOM 593 C ASP A 42 5.384 1.359 12.781 1.00 55.13 C ATOM 594 O ASP A 42 5.393 0.162 12.493 1.00 64.12 O ATOM 595 CB ASP A 42 5.382 3.124 11.006 1.00 22.34 C ATOM 596 CG ASP A 42 6.257 2.238 10.146 1.00 74.02 C ATOM 597 OD1 ASP A 42 5.746 1.652 9.165 1.00 64.25 O ATOM 598 OD2 ASP A 42 7.465 2.138 10.431 1.00 64.35 O ATOM 0 H ASP A 42 4.072 4.248 12.725 1.00 42.04 H new ATOM 0 HA ASP A 42 3.772 1.748 11.455 1.00 41.41 H new ATOM 0 HB2 ASP A 42 4.737 3.722 10.362 1.00 22.34 H new ATOM 0 HB3 ASP A 42 6.013 3.819 11.560 1.00 22.34 H new ATOM 603 N VAL A 43 6.112 1.868 13.764 1.00 2.04 N ATOM 604 CA VAL A 43 7.011 1.037 14.561 1.00 44.42 C ATOM 605 C VAL A 43 6.237 0.157 15.540 1.00 22.33 C ATOM 606 O VAL A 43 6.508 -1.040 15.660 1.00 72.43 O ATOM 607 CB VAL A 43 8.034 1.895 15.339 1.00 33.01 C ATOM 608 CG1 VAL A 43 8.945 1.024 16.195 1.00 35.31 C ATOM 609 CG2 VAL A 43 8.863 2.728 14.378 1.00 23.24 C ATOM 0 H VAL A 43 6.100 2.852 14.031 1.00 2.04 H new ATOM 0 HA VAL A 43 7.549 0.397 13.861 1.00 44.42 H new ATOM 0 HB VAL A 43 7.479 2.560 16.000 1.00 33.01 H new ATOM 0 HG11 VAL A 43 9.654 1.655 16.730 1.00 35.31 H new ATOM 0 HG12 VAL A 43 8.344 0.464 16.912 1.00 35.31 H new ATOM 0 HG13 VAL A 43 9.489 0.329 15.556 1.00 35.31 H new ATOM 0 HG21 VAL A 43 9.579 3.327 14.940 1.00 23.24 H new ATOM 0 HG22 VAL A 43 9.399 2.069 13.694 1.00 23.24 H new ATOM 0 HG23 VAL A 43 8.207 3.386 13.808 1.00 23.24 H new ATOM 619 N LEU A 44 5.273 0.747 16.237 1.00 23.14 N ATOM 620 CA LEU A 44 4.490 0.009 17.226 1.00 60.53 C ATOM 621 C LEU A 44 3.555 -0.987 16.546 1.00 31.04 C ATOM 622 O LEU A 44 3.700 -2.202 16.692 1.00 24.42 O ATOM 623 CB LEU A 44 3.683 0.975 18.095 1.00 45.43 C ATOM 624 CG LEU A 44 2.838 0.313 19.186 1.00 31.00 C ATOM 625 CD1 LEU A 44 3.718 -0.435 20.175 1.00 4.53 C ATOM 626 CD2 LEU A 44 1.996 1.351 19.907 1.00 13.23 C ATOM 0 H LEU A 44 5.014 1.729 16.138 1.00 23.14 H new ATOM 0 HA LEU A 44 5.182 -0.545 17.860 1.00 60.53 H new ATOM 0 HB2 LEU A 44 4.371 1.678 18.566 1.00 45.43 H new ATOM 0 HB3 LEU A 44 3.025 1.557 17.450 1.00 45.43 H new ATOM 0 HG LEU A 44 2.173 -0.407 18.710 1.00 31.00 H new ATOM 0 HD11 LEU A 44 3.094 -0.897 20.940 1.00 4.53 H new ATOM 0 HD12 LEU A 44 4.280 -1.208 19.650 1.00 4.53 H new ATOM 0 HD13 LEU A 44 4.412 0.262 20.644 1.00 4.53 H new ATOM 0 HD21 LEU A 44 1.401 0.864 20.680 1.00 13.23 H new ATOM 0 HD22 LEU A 44 2.648 2.094 20.366 1.00 13.23 H new ATOM 0 HD23 LEU A 44 1.333 1.841 19.194 1.00 13.23 H new ATOM 638 N ASP A 45 2.610 -0.462 15.786 1.00 1.20 N ATOM 639 CA ASP A 45 1.632 -1.292 15.109 1.00 33.24 C ATOM 640 C ASP A 45 2.212 -1.819 13.806 1.00 21.32 C ATOM 641 O ASP A 45 2.021 -1.243 12.731 1.00 73.41 O ATOM 642 CB ASP A 45 0.340 -0.513 14.861 1.00 65.20 C ATOM 643 CG ASP A 45 -0.715 -1.349 14.167 1.00 71.11 C ATOM 644 OD1 ASP A 45 -1.017 -2.455 14.652 1.00 23.23 O ATOM 645 OD2 ASP A 45 -1.253 -0.893 13.135 1.00 10.34 O ATOM 0 H ASP A 45 2.500 0.539 15.623 1.00 1.20 H new ATOM 0 HA ASP A 45 1.389 -2.141 15.747 1.00 33.24 H new ATOM 0 HB2 ASP A 45 -0.053 -0.154 15.812 1.00 65.20 H new ATOM 0 HB3 ASP A 45 0.560 0.366 14.255 1.00 65.20 H new ATOM 650 N SER A 46 2.980 -2.887 13.942 1.00 14.44 N ATOM 651 CA SER A 46 3.630 -3.537 12.818 1.00 12.24 C ATOM 652 C SER A 46 3.557 -5.049 13.000 1.00 1.14 C ATOM 653 O SER A 46 3.391 -5.798 12.036 1.00 70.34 O ATOM 654 CB SER A 46 5.092 -3.078 12.724 1.00 12.33 C ATOM 655 OG SER A 46 5.777 -3.723 11.663 1.00 31.14 O ATOM 0 H SER A 46 3.171 -3.330 14.841 1.00 14.44 H new ATOM 0 HA SER A 46 3.122 -3.265 11.893 1.00 12.24 H new ATOM 0 HB2 SER A 46 5.126 -1.999 12.576 1.00 12.33 H new ATOM 0 HB3 SER A 46 5.600 -3.287 13.665 1.00 12.33 H new ATOM 0 HG SER A 46 6.704 -3.406 11.632 1.00 31.14 H new ATOM 661 N VAL A 47 3.683 -5.491 14.247 1.00 22.34 N ATOM 662 CA VAL A 47 3.553 -6.899 14.578 1.00 42.34 C ATOM 663 C VAL A 47 2.090 -7.311 14.508 1.00 73.41 C ATOM 664 O VAL A 47 1.321 -7.085 15.444 1.00 62.25 O ATOM 665 CB VAL A 47 4.102 -7.204 15.985 1.00 1.21 C ATOM 666 CG1 VAL A 47 4.065 -8.699 16.266 1.00 22.34 C ATOM 667 CG2 VAL A 47 5.517 -6.667 16.138 1.00 32.25 C ATOM 0 H VAL A 47 3.876 -4.888 15.047 1.00 22.34 H new ATOM 0 HA VAL A 47 4.137 -7.466 13.854 1.00 42.34 H new ATOM 0 HB VAL A 47 3.464 -6.703 16.714 1.00 1.21 H new ATOM 0 HG11 VAL A 47 4.457 -8.891 17.265 1.00 22.34 H new ATOM 0 HG12 VAL A 47 3.037 -9.055 16.205 1.00 22.34 H new ATOM 0 HG13 VAL A 47 4.675 -9.223 15.530 1.00 22.34 H new ATOM 0 HG21 VAL A 47 5.886 -6.893 17.139 1.00 32.25 H new ATOM 0 HG22 VAL A 47 6.166 -7.135 15.398 1.00 32.25 H new ATOM 0 HG23 VAL A 47 5.515 -5.587 15.987 1.00 32.25 H new ATOM 677 N LEU A 48 1.705 -7.890 13.382 1.00 33.53 N ATOM 678 CA LEU A 48 0.328 -8.288 13.162 1.00 53.45 C ATOM 679 C LEU A 48 0.246 -9.790 12.930 1.00 15.02 C ATOM 680 O LEU A 48 0.537 -10.236 11.801 1.00 14.31 O ATOM 681 CB LEU A 48 -0.265 -7.531 11.970 1.00 12.15 C ATOM 682 CG LEU A 48 -0.364 -6.014 12.141 1.00 11.45 C ATOM 683 CD1 LEU A 48 -0.889 -5.375 10.866 1.00 31.44 C ATOM 684 CD2 LEU A 48 -1.265 -5.667 13.318 1.00 62.12 C ATOM 685 OXT LEU A 48 -0.108 -10.517 13.882 1.00 0.00 O ATOM 0 H LEU A 48 2.332 -8.095 12.604 1.00 33.53 H new ATOM 0 HA LEU A 48 -0.252 -8.039 14.051 1.00 53.45 H new ATOM 0 HB2 LEU A 48 0.341 -7.742 11.089 1.00 12.15 H new ATOM 0 HB3 LEU A 48 -1.262 -7.923 11.772 1.00 12.15 H new ATOM 0 HG LEU A 48 0.633 -5.622 12.344 1.00 11.45 H new ATOM 0 HD11 LEU A 48 -0.955 -4.295 11.001 1.00 31.44 H new ATOM 0 HD12 LEU A 48 -0.211 -5.597 10.042 1.00 31.44 H new ATOM 0 HD13 LEU A 48 -1.878 -5.773 10.640 1.00 31.44 H new ATOM 0 HD21 LEU A 48 -1.324 -4.584 13.424 1.00 62.12 H new ATOM 0 HD22 LEU A 48 -2.263 -6.069 13.143 1.00 62.12 H new ATOM 0 HD23 LEU A 48 -0.854 -6.100 14.230 1.00 62.12 H new TER 697 LEU A 48