USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00269) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -84:sc= 0.184 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0789) USER MOD Single : A 23 ASN : amide:sc= -0.532 K(o=-0.53,f=-2.4!) USER MOD Single : A 24 SER OG : rot 59:sc= 0.257 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.916 0.789 -0.687 1.00 61.42 N ATOM 2 CA GLY A 1 1.738 0.078 -1.150 1.00 42.30 C ATOM 3 C GLY A 1 1.054 0.782 -2.305 1.00 74.21 C ATOM 4 O GLY A 1 -0.166 0.947 -2.305 1.00 34.31 O ATOM 0 H1 GLY A 1 3.348 0.268 0.103 1.00 61.42 H new ATOM 0 H2 GLY A 1 3.601 0.869 -1.465 1.00 61.42 H new ATOM 0 H3 GLY A 1 2.644 1.740 -0.367 1.00 61.42 H new ATOM 0 HA2 GLY A 1 2.022 -0.928 -1.459 1.00 42.30 H new ATOM 0 HA3 GLY A 1 1.034 -0.029 -0.325 1.00 42.30 H new ATOM 8 N ARG A 2 1.840 1.199 -3.292 1.00 23.13 N ATOM 9 CA ARG A 2 1.303 1.891 -4.457 1.00 13.33 C ATOM 10 C ARG A 2 0.245 1.041 -5.154 1.00 41.04 C ATOM 11 O ARG A 2 -0.610 1.560 -5.870 1.00 55.10 O ATOM 12 CB ARG A 2 2.426 2.233 -5.437 1.00 63.42 C ATOM 13 CG ARG A 2 3.120 1.011 -6.018 1.00 55.02 C ATOM 14 CD ARG A 2 4.485 0.791 -5.385 1.00 54.51 C ATOM 15 NE ARG A 2 5.360 1.948 -5.557 1.00 31.12 N ATOM 16 CZ ARG A 2 6.467 2.143 -4.850 1.00 24.34 C ATOM 17 NH1 ARG A 2 6.833 1.262 -3.928 1.00 50.22 N ATOM 18 NH2 ARG A 2 7.212 3.220 -5.064 1.00 31.12 N ATOM 0 H ARG A 2 2.852 1.069 -3.308 1.00 23.13 H new ATOM 0 HA ARG A 2 0.835 2.815 -4.116 1.00 13.33 H new ATOM 0 HB2 ARG A 2 2.016 2.830 -6.252 1.00 63.42 H new ATOM 0 HB3 ARG A 2 3.165 2.852 -4.928 1.00 63.42 H new ATOM 0 HG2 ARG A 2 2.499 0.129 -5.861 1.00 55.02 H new ATOM 0 HG3 ARG A 2 3.233 1.133 -7.095 1.00 55.02 H new ATOM 0 HD2 ARG A 2 4.363 0.584 -4.322 1.00 54.51 H new ATOM 0 HD3 ARG A 2 4.953 -0.087 -5.829 1.00 54.51 H new ATOM 0 HE ARG A 2 5.107 2.644 -6.258 1.00 31.12 H new ATOM 0 HH11 ARG A 2 6.264 0.432 -3.761 1.00 50.22 H new ATOM 0 HH12 ARG A 2 7.684 1.414 -3.386 1.00 50.22 H new ATOM 0 HH21 ARG A 2 6.935 3.899 -5.772 1.00 31.12 H new ATOM 0 HH22 ARG A 2 8.062 3.368 -4.520 1.00 31.12 H new ATOM 32 N GLY A 3 0.311 -0.270 -4.941 1.00 1.34 N ATOM 33 CA GLY A 3 -0.646 -1.171 -5.556 1.00 45.21 C ATOM 34 C GLY A 3 -1.616 -1.760 -4.552 1.00 22.52 C ATOM 35 O GLY A 3 -2.758 -2.070 -4.890 1.00 53.33 O ATOM 0 H GLY A 3 1.010 -0.724 -4.353 1.00 1.34 H new ATOM 0 HA2 GLY A 3 -1.204 -0.635 -6.324 1.00 45.21 H new ATOM 0 HA3 GLY A 3 -0.111 -1.978 -6.056 1.00 45.21 H new ATOM 39 N ARG A 4 -1.160 -1.918 -3.313 1.00 70.34 N ATOM 40 CA ARG A 4 -1.995 -2.478 -2.257 1.00 52.25 C ATOM 41 C ARG A 4 -3.082 -1.490 -1.843 1.00 60.11 C ATOM 42 O ARG A 4 -4.204 -1.884 -1.528 1.00 73.32 O ATOM 43 CB ARG A 4 -1.140 -2.850 -1.045 1.00 30.01 C ATOM 44 CG ARG A 4 -0.021 -3.827 -1.366 1.00 2.03 C ATOM 45 CD ARG A 4 0.291 -4.726 -0.179 1.00 45.43 C ATOM 46 NE ARG A 4 0.665 -6.074 -0.597 1.00 43.05 N ATOM 47 CZ ARG A 4 0.898 -7.069 0.252 1.00 44.44 C ATOM 48 NH1 ARG A 4 0.796 -6.867 1.558 1.00 22.01 N ATOM 49 NH2 ARG A 4 1.234 -8.268 -0.206 1.00 30.12 N ATOM 0 H ARG A 4 -0.217 -1.666 -3.016 1.00 70.34 H new ATOM 0 HA ARG A 4 -2.474 -3.377 -2.645 1.00 52.25 H new ATOM 0 HB2 ARG A 4 -0.708 -1.942 -0.623 1.00 30.01 H new ATOM 0 HB3 ARG A 4 -1.781 -3.284 -0.278 1.00 30.01 H new ATOM 0 HG2 ARG A 4 -0.305 -4.439 -2.222 1.00 2.03 H new ATOM 0 HG3 ARG A 4 0.875 -3.275 -1.651 1.00 2.03 H new ATOM 0 HD2 ARG A 4 1.102 -4.289 0.403 1.00 45.43 H new ATOM 0 HD3 ARG A 4 -0.579 -4.778 0.475 1.00 45.43 H new ATOM 0 HE ARG A 4 0.752 -6.262 -1.596 1.00 43.05 H new ATOM 0 HH11 ARG A 4 0.538 -5.946 1.913 1.00 22.01 H new ATOM 0 HH12 ARG A 4 0.975 -7.632 2.208 1.00 22.01 H new ATOM 0 HH21 ARG A 4 1.314 -8.426 -1.210 1.00 30.12 H new ATOM 0 HH22 ARG A 4 1.413 -9.031 0.446 1.00 30.12 H new ATOM 63 N GLU A 5 -2.739 -0.206 -1.846 1.00 14.45 N ATOM 64 CA GLU A 5 -3.686 0.837 -1.468 1.00 41.44 C ATOM 65 C GLU A 5 -4.476 1.320 -2.682 1.00 32.55 C ATOM 66 O GLU A 5 -5.405 2.118 -2.554 1.00 45.23 O ATOM 67 CB GLU A 5 -2.951 2.015 -0.824 1.00 34.22 C ATOM 68 CG GLU A 5 -3.855 2.922 -0.005 1.00 71.53 C ATOM 69 CD GLU A 5 -3.081 3.806 0.953 1.00 70.30 C ATOM 70 OE1 GLU A 5 -1.885 4.055 0.696 1.00 1.51 O ATOM 71 OE2 GLU A 5 -3.672 4.248 1.960 1.00 14.12 O ATOM 0 H GLU A 5 -1.814 0.137 -2.105 1.00 14.45 H new ATOM 0 HA GLU A 5 -4.384 0.414 -0.746 1.00 41.44 H new ATOM 0 HB2 GLU A 5 -2.158 1.631 -0.182 1.00 34.22 H new ATOM 0 HB3 GLU A 5 -2.471 2.604 -1.606 1.00 34.22 H new ATOM 0 HG2 GLU A 5 -4.441 3.548 -0.678 1.00 71.53 H new ATOM 0 HG3 GLU A 5 -4.561 2.312 0.559 1.00 71.53 H new ATOM 78 N PHE A 6 -4.101 0.829 -3.858 1.00 23.30 N ATOM 79 CA PHE A 6 -4.772 1.210 -5.095 1.00 34.10 C ATOM 80 C PHE A 6 -5.867 0.208 -5.451 1.00 23.33 C ATOM 81 O PHE A 6 -6.947 0.587 -5.902 1.00 31.33 O ATOM 82 CB PHE A 6 -3.762 1.307 -6.240 1.00 30.41 C ATOM 83 CG PHE A 6 -3.528 2.712 -6.716 1.00 31.12 C ATOM 84 CD1 PHE A 6 -2.698 3.568 -6.009 1.00 75.44 C ATOM 85 CD2 PHE A 6 -4.138 3.177 -7.869 1.00 55.34 C ATOM 86 CE1 PHE A 6 -2.481 4.861 -6.445 1.00 2.43 C ATOM 87 CE2 PHE A 6 -3.924 4.470 -8.310 1.00 32.32 C ATOM 88 CZ PHE A 6 -3.095 5.313 -7.596 1.00 14.10 C ATOM 0 H PHE A 6 -3.336 0.166 -3.981 1.00 23.30 H new ATOM 0 HA PHE A 6 -5.232 2.186 -4.943 1.00 34.10 H new ATOM 0 HB2 PHE A 6 -2.814 0.880 -5.914 1.00 30.41 H new ATOM 0 HB3 PHE A 6 -4.114 0.703 -7.076 1.00 30.41 H new ATOM 0 HD1 PHE A 6 -2.216 3.220 -5.107 1.00 75.44 H new ATOM 0 HD2 PHE A 6 -4.788 2.522 -8.430 1.00 55.34 H new ATOM 0 HE1 PHE A 6 -1.831 5.518 -5.886 1.00 2.43 H new ATOM 0 HE2 PHE A 6 -4.404 4.820 -9.212 1.00 32.32 H new ATOM 0 HZ PHE A 6 -2.927 6.324 -7.937 1.00 14.10 H new ATOM 98 N MET A 7 -5.578 -1.073 -5.245 1.00 4.04 N ATOM 99 CA MET A 7 -6.537 -2.130 -5.543 1.00 22.22 C ATOM 100 C MET A 7 -7.839 -1.914 -4.778 1.00 61.30 C ATOM 101 O MET A 7 -8.927 -2.009 -5.346 1.00 64.25 O ATOM 102 CB MET A 7 -5.947 -3.497 -5.192 1.00 64.44 C ATOM 103 CG MET A 7 -5.430 -3.589 -3.766 1.00 3.21 C ATOM 104 SD MET A 7 -4.502 -5.104 -3.459 1.00 20.11 S ATOM 105 CE MET A 7 -5.598 -5.947 -2.321 1.00 31.42 C ATOM 0 H MET A 7 -4.688 -1.404 -4.873 1.00 4.04 H new ATOM 0 HA MET A 7 -6.754 -2.099 -6.611 1.00 22.22 H new ATOM 0 HB2 MET A 7 -6.709 -4.262 -5.343 1.00 64.44 H new ATOM 0 HB3 MET A 7 -5.131 -3.719 -5.880 1.00 64.44 H new ATOM 0 HG2 MET A 7 -4.793 -2.729 -3.559 1.00 3.21 H new ATOM 0 HG3 MET A 7 -6.271 -3.537 -3.075 1.00 3.21 H new ATOM 0 HE1 MET A 7 -5.161 -6.904 -2.037 1.00 31.42 H new ATOM 0 HE2 MET A 7 -5.739 -5.334 -1.431 1.00 31.42 H new ATOM 0 HE3 MET A 7 -6.562 -6.116 -2.802 1.00 31.42 H new ATOM 115 N SER A 8 -7.720 -1.624 -3.486 1.00 73.13 N ATOM 116 CA SER A 8 -8.888 -1.399 -2.643 1.00 74.00 C ATOM 117 C SER A 8 -9.606 -0.113 -3.041 1.00 0.20 C ATOM 118 O SER A 8 -10.817 -0.107 -3.260 1.00 5.25 O ATOM 119 CB SER A 8 -8.476 -1.332 -1.171 1.00 41.03 C ATOM 120 OG SER A 8 -9.609 -1.204 -0.330 1.00 3.05 O ATOM 0 H SER A 8 -6.827 -1.539 -3.001 1.00 73.13 H new ATOM 0 HA SER A 8 -9.573 -2.235 -2.783 1.00 74.00 H new ATOM 0 HB2 SER A 8 -7.921 -2.231 -0.904 1.00 41.03 H new ATOM 0 HB3 SER A 8 -7.806 -0.486 -1.016 1.00 41.03 H new ATOM 0 HG SER A 8 -9.319 -1.165 0.605 1.00 3.05 H new ATOM 126 N ASN A 9 -8.849 0.976 -3.133 1.00 22.43 N ATOM 127 CA ASN A 9 -9.411 2.269 -3.504 1.00 13.04 C ATOM 128 C ASN A 9 -10.107 2.191 -4.859 1.00 72.01 C ATOM 129 O ASN A 9 -11.141 2.825 -5.076 1.00 45.24 O ATOM 130 CB ASN A 9 -8.313 3.334 -3.542 1.00 15.01 C ATOM 131 CG ASN A 9 -8.848 4.702 -3.919 1.00 51.13 C ATOM 132 OD1 ASN A 9 -9.784 5.207 -3.300 1.00 13.51 O ATOM 133 ND2 ASN A 9 -8.254 5.308 -4.940 1.00 42.35 N ATOM 0 H ASN A 9 -7.845 0.988 -2.956 1.00 22.43 H new ATOM 0 HA ASN A 9 -10.150 2.545 -2.752 1.00 13.04 H new ATOM 0 HB2 ASN A 9 -7.832 3.391 -2.565 1.00 15.01 H new ATOM 0 HB3 ASN A 9 -7.547 3.037 -4.258 1.00 15.01 H new ATOM 0 HD21 ASN A 9 -8.571 6.230 -5.240 1.00 42.35 H new ATOM 0 HD22 ASN A 9 -7.481 4.852 -5.424 1.00 42.35 H new ATOM 140 N LEU A 10 -9.535 1.409 -5.768 1.00 4.04 N ATOM 141 CA LEU A 10 -10.100 1.247 -7.103 1.00 24.43 C ATOM 142 C LEU A 10 -11.588 0.921 -7.028 1.00 41.43 C ATOM 143 O LEU A 10 -12.427 1.694 -7.491 1.00 75.11 O ATOM 144 CB LEU A 10 -9.361 0.141 -7.859 1.00 74.13 C ATOM 145 CG LEU A 10 -9.649 0.046 -9.358 1.00 44.22 C ATOM 146 CD1 LEU A 10 -8.619 0.837 -10.150 1.00 11.30 C ATOM 147 CD2 LEU A 10 -9.667 -1.408 -9.807 1.00 1.21 C ATOM 0 H LEU A 10 -8.680 0.877 -5.605 1.00 4.04 H new ATOM 0 HA LEU A 10 -9.980 2.188 -7.639 1.00 24.43 H new ATOM 0 HB2 LEU A 10 -8.290 0.289 -7.724 1.00 74.13 H new ATOM 0 HB3 LEU A 10 -9.611 -0.815 -7.400 1.00 74.13 H new ATOM 0 HG LEU A 10 -10.632 0.476 -9.547 1.00 44.22 H new ATOM 0 HD11 LEU A 10 -8.840 0.758 -11.215 1.00 11.30 H new ATOM 0 HD12 LEU A 10 -8.654 1.884 -9.849 1.00 11.30 H new ATOM 0 HD13 LEU A 10 -7.624 0.437 -9.955 1.00 11.30 H new ATOM 0 HD21 LEU A 10 -9.873 -1.456 -10.876 1.00 1.21 H new ATOM 0 HD22 LEU A 10 -8.698 -1.864 -9.604 1.00 1.21 H new ATOM 0 HD23 LEU A 10 -10.443 -1.947 -9.263 1.00 1.21 H new ATOM 159 N LYS A 11 -11.909 -0.226 -6.441 1.00 23.42 N ATOM 160 CA LYS A 11 -13.296 -0.654 -6.302 1.00 2.35 C ATOM 161 C LYS A 11 -14.117 0.396 -5.560 1.00 42.41 C ATOM 162 O LYS A 11 -15.301 0.582 -5.840 1.00 4.22 O ATOM 163 CB LYS A 11 -13.367 -1.990 -5.559 1.00 12.01 C ATOM 164 CG LYS A 11 -13.036 -3.189 -6.431 1.00 1.22 C ATOM 165 CD LYS A 11 -11.812 -3.930 -5.918 1.00 53.23 C ATOM 166 CE LYS A 11 -12.135 -4.746 -4.676 1.00 62.11 C ATOM 167 NZ LYS A 11 -11.410 -4.241 -3.477 1.00 34.10 N ATOM 0 H LYS A 11 -11.227 -0.877 -6.053 1.00 23.42 H new ATOM 0 HA LYS A 11 -13.714 -0.778 -7.301 1.00 2.35 H new ATOM 0 HB2 LYS A 11 -12.678 -1.964 -4.715 1.00 12.01 H new ATOM 0 HB3 LYS A 11 -14.369 -2.115 -5.149 1.00 12.01 H new ATOM 0 HG2 LYS A 11 -13.889 -3.867 -6.457 1.00 1.22 H new ATOM 0 HG3 LYS A 11 -12.860 -2.858 -7.455 1.00 1.22 H new ATOM 0 HD2 LYS A 11 -11.430 -4.589 -6.698 1.00 53.23 H new ATOM 0 HD3 LYS A 11 -11.022 -3.215 -5.690 1.00 53.23 H new ATOM 0 HE2 LYS A 11 -13.209 -4.716 -4.491 1.00 62.11 H new ATOM 0 HE3 LYS A 11 -11.870 -5.789 -4.848 1.00 62.11 H new ATOM 0 HZ1 LYS A 11 -11.617 -4.854 -2.663 1.00 34.10 H new ATOM 0 HZ2 LYS A 11 -10.387 -4.245 -3.663 1.00 34.10 H new ATOM 0 HZ3 LYS A 11 -11.720 -3.271 -3.267 1.00 34.10 H new ATOM 181 N GLU A 12 -13.479 1.081 -4.615 1.00 75.22 N ATOM 182 CA GLU A 12 -14.152 2.113 -3.835 1.00 33.41 C ATOM 183 C GLU A 12 -14.561 3.286 -4.721 1.00 65.35 C ATOM 184 O GLU A 12 -15.553 3.964 -4.456 1.00 31.12 O ATOM 185 CB GLU A 12 -13.243 2.604 -2.707 1.00 12.24 C ATOM 186 CG GLU A 12 -13.024 1.576 -1.610 1.00 33.24 C ATOM 187 CD GLU A 12 -12.110 2.081 -0.510 1.00 55.21 C ATOM 188 OE1 GLU A 12 -11.591 3.209 -0.641 1.00 64.14 O ATOM 189 OE2 GLU A 12 -11.916 1.348 0.482 1.00 3.22 O ATOM 0 H GLU A 12 -12.499 0.940 -4.372 1.00 75.22 H new ATOM 0 HA GLU A 12 -15.052 1.676 -3.403 1.00 33.41 H new ATOM 0 HB2 GLU A 12 -12.277 2.886 -3.127 1.00 12.24 H new ATOM 0 HB3 GLU A 12 -13.675 3.504 -2.269 1.00 12.24 H new ATOM 0 HG2 GLU A 12 -13.986 1.300 -1.179 1.00 33.24 H new ATOM 0 HG3 GLU A 12 -12.598 0.672 -2.045 1.00 33.24 H new ATOM 196 N LYS A 13 -13.787 3.520 -5.776 1.00 71.53 N ATOM 197 CA LYS A 13 -14.066 4.609 -6.704 1.00 14.31 C ATOM 198 C LYS A 13 -14.977 4.141 -7.835 1.00 1.43 C ATOM 199 O LYS A 13 -15.873 4.869 -8.265 1.00 71.41 O ATOM 200 CB LYS A 13 -12.761 5.162 -7.281 1.00 54.22 C ATOM 201 CG LYS A 13 -12.743 6.676 -7.401 1.00 43.24 C ATOM 202 CD LYS A 13 -11.406 7.178 -7.922 1.00 32.22 C ATOM 203 CE LYS A 13 -11.578 8.027 -9.172 1.00 0.23 C ATOM 204 NZ LYS A 13 -10.468 7.817 -10.142 1.00 72.22 N ATOM 0 H LYS A 13 -12.961 2.969 -6.009 1.00 71.53 H new ATOM 0 HA LYS A 13 -14.577 5.400 -6.154 1.00 14.31 H new ATOM 0 HB2 LYS A 13 -11.931 4.846 -6.649 1.00 54.22 H new ATOM 0 HB3 LYS A 13 -12.595 4.726 -8.266 1.00 54.22 H new ATOM 0 HG2 LYS A 13 -13.540 6.998 -8.071 1.00 43.24 H new ATOM 0 HG3 LYS A 13 -12.946 7.122 -6.427 1.00 43.24 H new ATOM 0 HD2 LYS A 13 -10.910 7.764 -7.148 1.00 32.22 H new ATOM 0 HD3 LYS A 13 -10.759 6.329 -8.144 1.00 32.22 H new ATOM 0 HE2 LYS A 13 -12.528 7.784 -9.649 1.00 0.23 H new ATOM 0 HE3 LYS A 13 -11.622 9.080 -8.893 1.00 0.23 H new ATOM 0 HZ1 LYS A 13 -10.622 8.413 -10.980 1.00 72.22 H new ATOM 0 HZ2 LYS A 13 -9.564 8.073 -9.696 1.00 72.22 H new ATOM 0 HZ3 LYS A 13 -10.442 6.818 -10.428 1.00 72.22 H new ATOM 218 N LEU A 14 -14.743 2.924 -8.311 1.00 21.41 N ATOM 219 CA LEU A 14 -15.543 2.358 -9.391 1.00 75.33 C ATOM 220 C LEU A 14 -17.030 2.409 -9.052 1.00 23.30 C ATOM 221 O LEU A 14 -17.875 2.534 -9.938 1.00 61.31 O ATOM 222 CB LEU A 14 -15.120 0.913 -9.663 1.00 51.24 C ATOM 223 CG LEU A 14 -13.689 0.716 -10.165 1.00 52.31 C ATOM 224 CD1 LEU A 14 -13.195 -0.683 -9.834 1.00 73.50 C ATOM 225 CD2 LEU A 14 -13.609 0.972 -11.663 1.00 73.41 C ATOM 0 H LEU A 14 -14.005 2.310 -7.966 1.00 21.41 H new ATOM 0 HA LEU A 14 -15.372 2.955 -10.287 1.00 75.33 H new ATOM 0 HB2 LEU A 14 -15.243 0.340 -8.744 1.00 51.24 H new ATOM 0 HB3 LEU A 14 -15.803 0.488 -10.398 1.00 51.24 H new ATOM 0 HG LEU A 14 -13.045 1.435 -9.659 1.00 52.31 H new ATOM 0 HD11 LEU A 14 -12.175 -0.805 -10.199 1.00 73.50 H new ATOM 0 HD12 LEU A 14 -13.214 -0.829 -8.754 1.00 73.50 H new ATOM 0 HD13 LEU A 14 -13.841 -1.420 -10.311 1.00 73.50 H new ATOM 0 HD21 LEU A 14 -12.583 0.827 -12.003 1.00 73.41 H new ATOM 0 HD22 LEU A 14 -14.266 0.277 -12.186 1.00 73.41 H new ATOM 0 HD23 LEU A 14 -13.920 1.995 -11.874 1.00 73.41 H new ATOM 237 N SER A 15 -17.341 2.313 -7.763 1.00 41.33 N ATOM 238 CA SER A 15 -18.725 2.347 -7.307 1.00 14.03 C ATOM 239 C SER A 15 -19.351 3.714 -7.569 1.00 62.41 C ATOM 240 O SER A 15 -20.571 3.843 -7.660 1.00 2.43 O ATOM 241 CB SER A 15 -18.801 2.017 -5.815 1.00 3.13 C ATOM 242 OG SER A 15 -18.521 3.160 -5.025 1.00 21.11 O ATOM 0 H SER A 15 -16.653 2.211 -7.017 1.00 41.33 H new ATOM 0 HA SER A 15 -19.284 1.597 -7.867 1.00 14.03 H new ATOM 0 HB2 SER A 15 -19.794 1.638 -5.573 1.00 3.13 H new ATOM 0 HB3 SER A 15 -18.091 1.224 -5.578 1.00 3.13 H new ATOM 0 HG SER A 15 -17.551 3.262 -4.929 1.00 21.11 H new ATOM 248 N GLY A 16 -18.504 4.732 -7.690 1.00 71.33 N ATOM 249 CA GLY A 16 -18.991 6.076 -7.941 1.00 30.31 C ATOM 250 C GLY A 16 -18.733 6.530 -9.364 1.00 33.30 C ATOM 251 O GLY A 16 -19.519 7.287 -9.934 1.00 32.22 O ATOM 0 H GLY A 16 -17.490 4.650 -7.619 1.00 71.33 H new ATOM 0 HA2 GLY A 16 -20.061 6.115 -7.739 1.00 30.31 H new ATOM 0 HA3 GLY A 16 -18.511 6.768 -7.249 1.00 30.31 H new ATOM 255 N VAL A 17 -17.628 6.068 -9.940 1.00 22.11 N ATOM 256 CA VAL A 17 -17.268 6.432 -11.305 1.00 61.42 C ATOM 257 C VAL A 17 -18.393 6.096 -12.278 1.00 65.31 C ATOM 258 O VAL A 17 -18.566 6.763 -13.298 1.00 60.44 O ATOM 259 CB VAL A 17 -15.982 5.714 -11.757 1.00 1.14 C ATOM 260 CG1 VAL A 17 -16.299 4.313 -12.255 1.00 73.44 C ATOM 261 CG2 VAL A 17 -15.270 6.523 -12.831 1.00 32.32 C ATOM 0 H VAL A 17 -16.966 5.441 -9.482 1.00 22.11 H new ATOM 0 HA VAL A 17 -17.096 7.508 -11.311 1.00 61.42 H new ATOM 0 HB VAL A 17 -15.315 5.626 -10.899 1.00 1.14 H new ATOM 0 HG11 VAL A 17 -15.378 3.822 -12.570 1.00 73.44 H new ATOM 0 HG12 VAL A 17 -16.761 3.738 -11.453 1.00 73.44 H new ATOM 0 HG13 VAL A 17 -16.985 4.374 -13.100 1.00 73.44 H new ATOM 0 HG21 VAL A 17 -14.364 6.001 -13.139 1.00 32.32 H new ATOM 0 HG22 VAL A 17 -15.928 6.645 -13.691 1.00 32.32 H new ATOM 0 HG23 VAL A 17 -15.007 7.503 -12.434 1.00 32.32 H new ATOM 271 N LYS A 18 -19.156 5.057 -11.956 1.00 2.15 N ATOM 272 CA LYS A 18 -20.266 4.632 -12.799 1.00 74.22 C ATOM 273 C LYS A 18 -21.371 5.684 -12.816 1.00 45.13 C ATOM 274 O LYS A 18 -22.244 5.666 -13.683 1.00 64.22 O ATOM 275 CB LYS A 18 -20.827 3.297 -12.305 1.00 34.44 C ATOM 276 CG LYS A 18 -20.396 2.107 -13.145 1.00 3.05 C ATOM 277 CD LYS A 18 -20.854 0.795 -12.530 1.00 63.00 C ATOM 278 CE LYS A 18 -19.743 0.139 -11.724 1.00 42.21 C ATOM 279 NZ LYS A 18 -20.049 0.125 -10.267 1.00 31.02 N ATOM 0 H LYS A 18 -19.025 4.493 -11.116 1.00 2.15 H new ATOM 0 HA LYS A 18 -19.890 4.508 -13.815 1.00 74.22 H new ATOM 0 HB2 LYS A 18 -20.509 3.138 -11.275 1.00 34.44 H new ATOM 0 HB3 LYS A 18 -21.916 3.351 -12.298 1.00 34.44 H new ATOM 0 HG2 LYS A 18 -20.807 2.202 -14.150 1.00 3.05 H new ATOM 0 HG3 LYS A 18 -19.310 2.104 -13.244 1.00 3.05 H new ATOM 0 HD2 LYS A 18 -21.715 0.975 -11.886 1.00 63.00 H new ATOM 0 HD3 LYS A 18 -21.182 0.117 -13.318 1.00 63.00 H new ATOM 0 HE2 LYS A 18 -19.595 -0.883 -12.074 1.00 42.21 H new ATOM 0 HE3 LYS A 18 -18.808 0.672 -11.894 1.00 42.21 H new ATOM 0 HZ1 LYS A 18 -19.268 -0.330 -9.753 1.00 31.02 H new ATOM 0 HZ2 LYS A 18 -20.165 1.101 -9.927 1.00 31.02 H new ATOM 0 HZ3 LYS A 18 -20.928 -0.406 -10.102 1.00 31.02 H new ATOM 293 N GLU A 19 -21.324 6.600 -11.854 1.00 41.21 N ATOM 294 CA GLU A 19 -22.321 7.660 -11.761 1.00 2.34 C ATOM 295 C GLU A 19 -22.290 8.547 -13.002 1.00 50.11 C ATOM 296 O GLU A 19 -23.328 8.837 -13.598 1.00 45.12 O ATOM 297 CB GLU A 19 -22.081 8.507 -10.509 1.00 50.42 C ATOM 298 CG GLU A 19 -22.994 9.718 -10.409 1.00 71.24 C ATOM 299 CD GLU A 19 -22.651 10.612 -9.234 1.00 33.25 C ATOM 300 OE1 GLU A 19 -23.094 10.307 -8.107 1.00 35.03 O ATOM 301 OE2 GLU A 19 -21.939 11.617 -9.441 1.00 30.40 O ATOM 0 H GLU A 19 -20.607 6.630 -11.129 1.00 41.21 H new ATOM 0 HA GLU A 19 -23.304 7.194 -11.693 1.00 2.34 H new ATOM 0 HB2 GLU A 19 -22.221 7.883 -9.626 1.00 50.42 H new ATOM 0 HB3 GLU A 19 -21.044 8.843 -10.501 1.00 50.42 H new ATOM 0 HG2 GLU A 19 -22.928 10.295 -11.331 1.00 71.24 H new ATOM 0 HG3 GLU A 19 -24.027 9.383 -10.316 1.00 71.24 H new ATOM 308 N LYS A 20 -21.092 8.976 -13.386 1.00 74.41 N ATOM 309 CA LYS A 20 -20.924 9.829 -14.556 1.00 64.14 C ATOM 310 C LYS A 20 -20.515 9.007 -15.775 1.00 32.13 C ATOM 311 O LYS A 20 -20.854 9.348 -16.907 1.00 55.53 O ATOM 312 CB LYS A 20 -19.873 10.907 -14.280 1.00 32.12 C ATOM 313 CG LYS A 20 -20.045 11.593 -12.936 1.00 22.35 C ATOM 314 CD LYS A 20 -20.120 13.103 -13.086 1.00 31.15 C ATOM 315 CE LYS A 20 -21.034 13.722 -12.039 1.00 3.11 C ATOM 316 NZ LYS A 20 -22.252 14.320 -12.651 1.00 14.53 N ATOM 0 H LYS A 20 -20.223 8.747 -12.903 1.00 74.41 H new ATOM 0 HA LYS A 20 -21.881 10.307 -14.766 1.00 64.14 H new ATOM 0 HB2 LYS A 20 -18.882 10.456 -14.324 1.00 32.12 H new ATOM 0 HB3 LYS A 20 -19.918 11.657 -15.070 1.00 32.12 H new ATOM 0 HG2 LYS A 20 -20.952 11.229 -12.454 1.00 22.35 H new ATOM 0 HG3 LYS A 20 -19.211 11.332 -12.284 1.00 22.35 H new ATOM 0 HD2 LYS A 20 -19.121 13.529 -12.996 1.00 31.15 H new ATOM 0 HD3 LYS A 20 -20.484 13.353 -14.082 1.00 31.15 H new ATOM 0 HE2 LYS A 20 -21.327 12.960 -11.317 1.00 3.11 H new ATOM 0 HE3 LYS A 20 -20.489 14.490 -11.489 1.00 3.11 H new ATOM 0 HZ1 LYS A 20 -22.849 14.731 -11.905 1.00 14.53 H new ATOM 0 HZ2 LYS A 20 -21.974 15.064 -13.322 1.00 14.53 H new ATOM 0 HZ3 LYS A 20 -22.785 13.583 -13.154 1.00 14.53 H new ATOM 330 N MET A 21 -19.787 7.922 -15.534 1.00 24.13 N ATOM 331 CA MET A 21 -19.335 7.050 -16.612 1.00 1.20 C ATOM 332 C MET A 21 -20.522 6.441 -17.352 1.00 24.24 C ATOM 333 O MET A 21 -20.831 6.830 -18.478 1.00 12.52 O ATOM 334 CB MET A 21 -18.440 5.940 -16.058 1.00 44.10 C ATOM 335 CG MET A 21 -18.175 4.820 -17.051 1.00 51.33 C ATOM 336 SD MET A 21 -17.174 3.493 -16.352 1.00 14.51 S ATOM 337 CE MET A 21 -15.780 3.492 -17.476 1.00 0.50 C ATOM 0 H MET A 21 -19.497 7.625 -14.602 1.00 24.13 H new ATOM 0 HA MET A 21 -18.760 7.652 -17.316 1.00 1.20 H new ATOM 0 HB2 MET A 21 -17.489 6.372 -15.748 1.00 44.10 H new ATOM 0 HB3 MET A 21 -18.905 5.521 -15.166 1.00 44.10 H new ATOM 0 HG2 MET A 21 -19.126 4.411 -17.393 1.00 51.33 H new ATOM 0 HG3 MET A 21 -17.670 5.228 -17.926 1.00 51.33 H new ATOM 0 HE1 MET A 21 -15.070 2.722 -17.174 1.00 0.50 H new ATOM 0 HE2 MET A 21 -16.129 3.288 -18.488 1.00 0.50 H new ATOM 0 HE3 MET A 21 -15.291 4.466 -17.450 1.00 0.50 H new ATOM 347 N LYS A 22 -21.183 5.482 -16.712 1.00 1.21 N ATOM 348 CA LYS A 22 -22.336 4.819 -17.308 1.00 35.10 C ATOM 349 C LYS A 22 -23.348 5.840 -17.818 1.00 12.45 C ATOM 350 O LYS A 22 -24.088 5.576 -18.764 1.00 42.03 O ATOM 351 CB LYS A 22 -23.001 3.892 -16.288 1.00 13.03 C ATOM 352 CG LYS A 22 -23.160 2.463 -16.777 1.00 24.20 C ATOM 353 CD LYS A 22 -24.622 2.057 -16.851 1.00 11.44 C ATOM 354 CE LYS A 22 -24.776 0.587 -17.206 1.00 64.44 C ATOM 355 NZ LYS A 22 -24.373 -0.301 -16.081 1.00 34.34 N ATOM 0 H LYS A 22 -20.939 5.147 -15.780 1.00 1.21 H new ATOM 0 HA LYS A 22 -21.986 4.227 -18.154 1.00 35.10 H new ATOM 0 HB2 LYS A 22 -22.410 3.890 -15.372 1.00 13.03 H new ATOM 0 HB3 LYS A 22 -23.983 4.291 -16.033 1.00 13.03 H new ATOM 0 HG2 LYS A 22 -22.703 2.362 -17.762 1.00 24.20 H new ATOM 0 HG3 LYS A 22 -22.628 1.787 -16.108 1.00 24.20 H new ATOM 0 HD2 LYS A 22 -25.104 2.253 -15.893 1.00 11.44 H new ATOM 0 HD3 LYS A 22 -25.133 2.667 -17.596 1.00 11.44 H new ATOM 0 HE2 LYS A 22 -25.813 0.385 -17.474 1.00 64.44 H new ATOM 0 HE3 LYS A 22 -24.170 0.360 -18.083 1.00 64.44 H new ATOM 0 HZ1 LYS A 22 -24.634 -1.283 -16.303 1.00 34.34 H new ATOM 0 HZ2 LYS A 22 -23.344 -0.239 -15.941 1.00 34.34 H new ATOM 0 HZ3 LYS A 22 -24.859 -0.002 -15.211 1.00 34.34 H new ATOM 369 N ASN A 23 -23.374 7.008 -17.184 1.00 4.43 N ATOM 370 CA ASN A 23 -24.294 8.070 -17.574 1.00 72.01 C ATOM 371 C ASN A 23 -23.878 8.688 -18.905 1.00 54.34 C ATOM 372 O ASN A 23 -24.681 8.785 -19.834 1.00 44.20 O ATOM 373 CB ASN A 23 -24.348 9.150 -16.492 1.00 11.30 C ATOM 374 CG ASN A 23 -25.449 10.163 -16.740 1.00 52.03 C ATOM 375 OD1 ASN A 23 -25.919 10.322 -17.867 1.00 45.43 O ATOM 376 ND2 ASN A 23 -25.867 10.854 -15.686 1.00 24.43 N ATOM 0 H ASN A 23 -22.768 7.243 -16.398 1.00 4.43 H new ATOM 0 HA ASN A 23 -25.286 7.633 -17.691 1.00 72.01 H new ATOM 0 HB2 ASN A 23 -24.503 8.680 -15.521 1.00 11.30 H new ATOM 0 HB3 ASN A 23 -23.388 9.664 -16.448 1.00 11.30 H new ATOM 0 HD21 ASN A 23 -26.606 11.549 -15.792 1.00 24.43 H new ATOM 0 HD22 ASN A 23 -25.449 10.690 -14.770 1.00 24.43 H new ATOM 383 N SER A 24 -22.619 9.105 -18.991 1.00 20.53 N ATOM 384 CA SER A 24 -22.097 9.716 -20.207 1.00 2.40 C ATOM 385 C SER A 24 -22.975 10.883 -20.648 1.00 53.15 C ATOM 386 O SER A 24 -22.485 11.871 -21.192 1.00 4.20 O ATOM 387 CB SER A 24 -22.007 8.678 -21.327 1.00 41.42 C ATOM 388 OG SER A 24 -20.749 8.025 -21.317 1.00 75.03 O ATOM 0 H SER A 24 -21.941 9.031 -18.232 1.00 20.53 H new ATOM 0 HA SER A 24 -21.098 10.096 -19.993 1.00 2.40 H new ATOM 0 HB2 SER A 24 -22.803 7.943 -21.210 1.00 41.42 H new ATOM 0 HB3 SER A 24 -22.161 9.164 -22.291 1.00 41.42 H new ATOM 0 HG SER A 24 -20.617 7.582 -20.453 1.00 75.03 H new TER 394 SER A 24