USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0809) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.286 K(o=-0.29,f=-2.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 1.898 1.278 -3.318 1.00 34.21 N ATOM 9 CA ARG A 2 1.338 1.924 -4.499 1.00 13.55 C ATOM 10 C ARG A 2 0.267 1.048 -5.142 1.00 42.21 C ATOM 11 O ARG A 2 -0.602 1.539 -5.861 1.00 13.44 O ATOM 12 CB ARG A 2 2.442 2.227 -5.513 1.00 24.42 C ATOM 13 CG ARG A 2 3.124 0.983 -6.059 1.00 63.11 C ATOM 14 CD ARG A 2 4.501 0.787 -5.444 1.00 31.45 C ATOM 15 NE ARG A 2 5.373 1.935 -5.676 1.00 21.32 N ATOM 16 CZ ARG A 2 6.629 2.003 -5.247 1.00 35.51 C ATOM 17 NH1 ARG A 2 7.156 0.993 -4.568 1.00 11.54 N ATOM 18 NH2 ARG A 2 7.359 3.081 -5.498 1.00 2.32 N ATOM 0 HA ARG A 2 0.876 2.860 -4.185 1.00 13.55 H new ATOM 0 HB2 ARG A 2 2.017 2.792 -6.343 1.00 24.42 H new ATOM 0 HB3 ARG A 2 3.190 2.865 -5.043 1.00 24.42 H new ATOM 0 HG2 ARG A 2 2.506 0.109 -5.855 1.00 63.11 H new ATOM 0 HG3 ARG A 2 3.216 1.063 -7.142 1.00 63.11 H new ATOM 0 HD2 ARG A 2 4.399 0.621 -4.372 1.00 31.45 H new ATOM 0 HD3 ARG A 2 4.961 -0.108 -5.863 1.00 31.45 H new ATOM 0 HE ARG A 2 4.998 2.728 -6.196 1.00 21.32 H new ATOM 0 HH11 ARG A 2 6.597 0.162 -4.374 1.00 11.54 H new ATOM 0 HH12 ARG A 2 8.120 1.047 -4.240 1.00 11.54 H new ATOM 0 HH21 ARG A 2 6.957 3.859 -6.021 1.00 2.32 H new ATOM 0 HH22 ARG A 2 8.323 3.132 -5.168 1.00 2.32 H new ATOM 32 N GLY A 3 0.338 -0.253 -4.879 1.00 71.42 N ATOM 33 CA GLY A 3 -0.630 -1.177 -5.441 1.00 31.33 C ATOM 34 C GLY A 3 -1.584 -1.723 -4.397 1.00 12.22 C ATOM 35 O GLY A 3 -2.736 -2.035 -4.701 1.00 45.12 O ATOM 0 H GLY A 3 1.048 -0.684 -4.287 1.00 71.42 H new ATOM 0 HA2 GLY A 3 -1.200 -0.672 -6.221 1.00 31.33 H new ATOM 0 HA3 GLY A 3 -0.104 -2.005 -5.916 1.00 31.33 H new ATOM 39 N ARG A 4 -1.105 -1.840 -3.163 1.00 2.32 N ATOM 40 CA ARG A 4 -1.923 -2.354 -2.071 1.00 24.30 C ATOM 41 C ARG A 4 -2.993 -1.343 -1.671 1.00 32.55 C ATOM 42 O ARG A 4 -4.114 -1.716 -1.327 1.00 73.52 O ATOM 43 CB ARG A 4 -1.046 -2.690 -0.863 1.00 62.12 C ATOM 44 CG ARG A 4 0.058 -3.689 -1.171 1.00 1.43 C ATOM 45 CD ARG A 4 0.389 -4.544 0.042 1.00 31.30 C ATOM 46 NE ARG A 4 1.632 -4.126 0.684 1.00 22.22 N ATOM 47 CZ ARG A 4 2.838 -4.401 0.200 1.00 41.35 C ATOM 48 NH1 ARG A 4 2.963 -5.089 -0.927 1.00 33.24 N ATOM 49 NH2 ARG A 4 3.923 -3.986 0.841 1.00 13.45 N ATOM 0 H ARG A 4 -0.154 -1.586 -2.894 1.00 2.32 H new ATOM 0 HA ARG A 4 -2.417 -3.262 -2.417 1.00 24.30 H new ATOM 0 HB2 ARG A 4 -0.598 -1.772 -0.483 1.00 62.12 H new ATOM 0 HB3 ARG A 4 -1.675 -3.090 -0.068 1.00 62.12 H new ATOM 0 HG2 ARG A 4 -0.250 -4.330 -1.997 1.00 1.43 H new ATOM 0 HG3 ARG A 4 0.951 -3.157 -1.497 1.00 1.43 H new ATOM 0 HD2 ARG A 4 -0.428 -4.485 0.761 1.00 31.30 H new ATOM 0 HD3 ARG A 4 0.471 -5.588 -0.262 1.00 31.30 H new ATOM 0 HE ARG A 4 1.571 -3.594 1.552 1.00 22.22 H new ATOM 0 HH11 ARG A 4 2.132 -5.408 -1.424 1.00 33.24 H new ATOM 0 HH12 ARG A 4 3.890 -5.299 -1.296 1.00 33.24 H new ATOM 0 HH21 ARG A 4 3.832 -3.455 1.707 1.00 13.45 H new ATOM 0 HH22 ARG A 4 4.848 -4.198 0.468 1.00 13.45 H new ATOM 63 N GLU A 5 -2.638 -0.063 -1.717 1.00 71.20 N ATOM 64 CA GLU A 5 -3.569 1.000 -1.358 1.00 4.44 C ATOM 65 C GLU A 5 -4.374 1.452 -2.572 1.00 75.23 C ATOM 66 O GLU A 5 -5.293 2.264 -2.455 1.00 64.33 O ATOM 67 CB GLU A 5 -2.813 2.190 -0.763 1.00 4.24 C ATOM 68 CG GLU A 5 -3.695 3.133 0.038 1.00 2.03 C ATOM 69 CD GLU A 5 -3.982 2.618 1.435 1.00 30.23 C ATOM 70 OE1 GLU A 5 -4.055 1.383 1.608 1.00 13.00 O ATOM 71 OE2 GLU A 5 -4.134 3.448 2.355 1.00 4.51 O ATOM 0 H GLU A 5 -1.713 0.263 -1.999 1.00 71.20 H new ATOM 0 HA GLU A 5 -4.259 0.606 -0.612 1.00 4.44 H new ATOM 0 HB2 GLU A 5 -2.015 1.818 -0.120 1.00 4.24 H new ATOM 0 HB3 GLU A 5 -2.338 2.748 -1.570 1.00 4.24 H new ATOM 0 HG2 GLU A 5 -3.211 4.107 0.106 1.00 2.03 H new ATOM 0 HG3 GLU A 5 -4.636 3.281 -0.491 1.00 2.03 H new ATOM 78 N PHE A 6 -4.024 0.920 -3.739 1.00 23.05 N ATOM 79 CA PHE A 6 -4.712 1.269 -4.976 1.00 34.53 C ATOM 80 C PHE A 6 -5.820 0.265 -5.283 1.00 15.35 C ATOM 81 O PHE A 6 -6.905 0.639 -5.728 1.00 0.52 O ATOM 82 CB PHE A 6 -3.720 1.321 -6.139 1.00 52.23 C ATOM 83 CG PHE A 6 -4.375 1.515 -7.477 1.00 42.31 C ATOM 84 CD1 PHE A 6 -5.081 2.674 -7.756 1.00 41.30 C ATOM 85 CD2 PHE A 6 -4.285 0.538 -8.455 1.00 44.35 C ATOM 86 CE1 PHE A 6 -5.684 2.856 -8.986 1.00 52.32 C ATOM 87 CE2 PHE A 6 -4.885 0.715 -9.688 1.00 34.15 C ATOM 88 CZ PHE A 6 -5.587 1.875 -9.953 1.00 31.32 C ATOM 0 H PHE A 6 -3.268 0.245 -3.853 1.00 23.05 H new ATOM 0 HA PHE A 6 -5.162 2.253 -4.847 1.00 34.53 H new ATOM 0 HB2 PHE A 6 -3.014 2.133 -5.968 1.00 52.23 H new ATOM 0 HB3 PHE A 6 -3.144 0.396 -6.156 1.00 52.23 H new ATOM 0 HD1 PHE A 6 -5.161 3.444 -7.003 1.00 41.30 H new ATOM 0 HD2 PHE A 6 -3.740 -0.372 -8.252 1.00 44.35 H new ATOM 0 HE1 PHE A 6 -6.231 3.765 -9.191 1.00 52.32 H new ATOM 0 HE2 PHE A 6 -4.805 -0.053 -10.443 1.00 34.15 H new ATOM 0 HZ PHE A 6 -6.059 2.014 -10.914 1.00 31.32 H new ATOM 98 N MET A 7 -5.539 -1.011 -5.041 1.00 45.24 N ATOM 99 CA MET A 7 -6.511 -2.068 -5.291 1.00 71.41 C ATOM 100 C MET A 7 -7.798 -1.819 -4.511 1.00 23.14 C ATOM 101 O MET A 7 -8.896 -1.923 -5.057 1.00 30.15 O ATOM 102 CB MET A 7 -5.925 -3.429 -4.911 1.00 34.55 C ATOM 103 CG MET A 7 -5.386 -3.483 -3.491 1.00 24.25 C ATOM 104 SD MET A 7 -4.466 -4.997 -3.154 1.00 32.32 S ATOM 105 CE MET A 7 -5.798 -6.111 -2.713 1.00 61.11 C ATOM 0 H MET A 7 -4.646 -1.338 -4.672 1.00 45.24 H new ATOM 0 HA MET A 7 -6.747 -2.067 -6.355 1.00 71.41 H new ATOM 0 HB2 MET A 7 -6.694 -4.192 -5.028 1.00 34.55 H new ATOM 0 HB3 MET A 7 -5.122 -3.676 -5.605 1.00 34.55 H new ATOM 0 HG2 MET A 7 -4.738 -2.623 -3.319 1.00 24.25 H new ATOM 0 HG3 MET A 7 -6.215 -3.403 -2.788 1.00 24.25 H new ATOM 0 HE1 MET A 7 -5.388 -7.093 -2.477 1.00 61.11 H new ATOM 0 HE2 MET A 7 -6.327 -5.720 -1.844 1.00 61.11 H new ATOM 0 HE3 MET A 7 -6.491 -6.199 -3.550 1.00 61.11 H new ATOM 115 N SER A 8 -7.654 -1.490 -3.231 1.00 20.23 N ATOM 116 CA SER A 8 -8.805 -1.230 -2.374 1.00 72.33 C ATOM 117 C SER A 8 -9.520 0.049 -2.798 1.00 44.51 C ATOM 118 O SER A 8 -10.734 0.060 -2.993 1.00 71.42 O ATOM 119 CB SER A 8 -8.366 -1.123 -0.913 1.00 13.23 C ATOM 120 OG SER A 8 -9.483 -0.961 -0.055 1.00 51.05 O ATOM 0 H SER A 8 -6.752 -1.397 -2.765 1.00 20.23 H new ATOM 0 HA SER A 8 -9.499 -2.064 -2.477 1.00 72.33 H new ATOM 0 HB2 SER A 8 -7.813 -2.018 -0.630 1.00 13.23 H new ATOM 0 HB3 SER A 8 -7.687 -0.278 -0.795 1.00 13.23 H new ATOM 0 HG SER A 8 -9.176 -0.897 0.873 1.00 51.05 H new ATOM 126 N ASN A 9 -8.755 1.128 -2.938 1.00 72.32 N ATOM 127 CA ASN A 9 -9.314 2.414 -3.338 1.00 50.01 C ATOM 128 C ASN A 9 -10.034 2.301 -4.678 1.00 52.24 C ATOM 129 O ASN A 9 -11.067 2.936 -4.896 1.00 41.33 O ATOM 130 CB ASN A 9 -8.209 3.468 -3.428 1.00 3.24 C ATOM 131 CG ASN A 9 -8.739 4.829 -3.837 1.00 30.24 C ATOM 132 OD1 ASN A 9 -9.661 5.360 -3.217 1.00 63.00 O ATOM 133 ND2 ASN A 9 -8.158 5.399 -4.885 1.00 44.43 N ATOM 0 H ASN A 9 -7.747 1.137 -2.780 1.00 72.32 H new ATOM 0 HA ASN A 9 -10.037 2.719 -2.581 1.00 50.01 H new ATOM 0 HB2 ASN A 9 -7.710 3.551 -2.462 1.00 3.24 H new ATOM 0 HB3 ASN A 9 -7.458 3.142 -4.148 1.00 3.24 H new ATOM 0 HD21 ASN A 9 -8.472 6.314 -5.207 1.00 44.43 H new ATOM 0 HD22 ASN A 9 -7.397 4.922 -5.368 1.00 44.43 H new ATOM 140 N LEU A 10 -9.483 1.489 -5.573 1.00 72.41 N ATOM 141 CA LEU A 10 -10.073 1.291 -6.893 1.00 2.02 C ATOM 142 C LEU A 10 -11.562 0.981 -6.783 1.00 12.01 C ATOM 143 O LEU A 10 -12.403 1.747 -7.254 1.00 35.14 O ATOM 144 CB LEU A 10 -9.357 0.157 -7.628 1.00 71.33 C ATOM 145 CG LEU A 10 -9.672 0.019 -9.118 1.00 61.12 C ATOM 146 CD1 LEU A 10 -8.639 0.760 -9.953 1.00 23.32 C ATOM 147 CD2 LEU A 10 -9.730 -1.448 -9.518 1.00 33.34 C ATOM 0 H LEU A 10 -8.628 0.957 -5.409 1.00 72.41 H new ATOM 0 HA LEU A 10 -9.954 2.215 -7.459 1.00 2.02 H new ATOM 0 HB2 LEU A 10 -8.282 0.300 -7.516 1.00 71.33 H new ATOM 0 HB3 LEU A 10 -9.607 -0.783 -7.136 1.00 71.33 H new ATOM 0 HG LEU A 10 -10.649 0.465 -9.305 1.00 61.12 H new ATOM 0 HD11 LEU A 10 -8.880 0.651 -11.010 1.00 23.32 H new ATOM 0 HD12 LEU A 10 -8.646 1.817 -9.687 1.00 23.32 H new ATOM 0 HD13 LEU A 10 -7.650 0.344 -9.761 1.00 23.32 H new ATOM 0 HD21 LEU A 10 -9.955 -1.526 -10.582 1.00 33.34 H new ATOM 0 HD22 LEU A 10 -8.768 -1.919 -9.315 1.00 33.34 H new ATOM 0 HD23 LEU A 10 -10.508 -1.951 -8.944 1.00 33.34 H new ATOM 159 N LYS A 11 -11.882 -0.146 -6.156 1.00 60.12 N ATOM 160 CA LYS A 11 -13.270 -0.557 -5.980 1.00 62.12 C ATOM 161 C LYS A 11 -14.069 0.522 -5.257 1.00 54.35 C ATOM 162 O LYS A 11 -15.256 0.711 -5.524 1.00 22.32 O ATOM 163 CB LYS A 11 -13.339 -1.869 -5.196 1.00 31.32 C ATOM 164 CG LYS A 11 -13.554 -3.091 -6.072 1.00 62.22 C ATOM 165 CD LYS A 11 -13.726 -4.351 -5.240 1.00 44.02 C ATOM 166 CE LYS A 11 -13.887 -5.582 -6.119 1.00 52.32 C ATOM 167 NZ LYS A 11 -12.575 -6.097 -6.598 1.00 61.51 N ATOM 0 H LYS A 11 -11.198 -0.792 -5.761 1.00 60.12 H new ATOM 0 HA LYS A 11 -13.707 -0.707 -6.967 1.00 62.12 H new ATOM 0 HB2 LYS A 11 -12.415 -1.995 -4.632 1.00 31.32 H new ATOM 0 HB3 LYS A 11 -14.149 -1.806 -4.470 1.00 31.32 H new ATOM 0 HG2 LYS A 11 -14.436 -2.942 -6.695 1.00 62.22 H new ATOM 0 HG3 LYS A 11 -12.705 -3.211 -6.745 1.00 62.22 H new ATOM 0 HD2 LYS A 11 -12.862 -4.479 -4.588 1.00 44.02 H new ATOM 0 HD3 LYS A 11 -14.599 -4.246 -4.595 1.00 44.02 H new ATOM 0 HE2 LYS A 11 -14.401 -6.363 -5.559 1.00 52.32 H new ATOM 0 HE3 LYS A 11 -14.515 -5.337 -6.975 1.00 52.32 H new ATOM 0 HZ1 LYS A 11 -12.728 -6.936 -7.193 1.00 61.51 H new ATOM 0 HZ2 LYS A 11 -12.095 -5.361 -7.154 1.00 61.51 H new ATOM 0 HZ3 LYS A 11 -11.984 -6.355 -5.782 1.00 61.51 H new ATOM 181 N GLU A 12 -13.411 1.228 -4.344 1.00 2.43 N ATOM 182 CA GLU A 12 -14.062 2.289 -3.584 1.00 3.20 C ATOM 183 C GLU A 12 -14.474 3.439 -4.499 1.00 0.14 C ATOM 184 O GLU A 12 -15.456 4.135 -4.237 1.00 63.41 O ATOM 185 CB GLU A 12 -13.130 2.806 -2.485 1.00 71.45 C ATOM 186 CG GLU A 12 -12.903 1.809 -1.362 1.00 31.45 C ATOM 187 CD GLU A 12 -11.968 2.338 -0.292 1.00 12.53 C ATOM 188 OE1 GLU A 12 -11.407 3.437 -0.484 1.00 53.33 O ATOM 189 OE2 GLU A 12 -11.798 1.653 0.739 1.00 41.53 O ATOM 0 H GLU A 12 -12.428 1.085 -4.112 1.00 2.43 H new ATOM 0 HA GLU A 12 -14.959 1.874 -3.124 1.00 3.20 H new ATOM 0 HB2 GLU A 12 -12.169 3.067 -2.928 1.00 71.45 H new ATOM 0 HB3 GLU A 12 -13.547 3.722 -2.067 1.00 71.45 H new ATOM 0 HG2 GLU A 12 -13.861 1.554 -0.908 1.00 31.45 H new ATOM 0 HG3 GLU A 12 -12.491 0.889 -1.776 1.00 31.45 H new ATOM 196 N LYS A 13 -13.716 3.634 -5.573 1.00 33.34 N ATOM 197 CA LYS A 13 -14.001 4.698 -6.528 1.00 31.12 C ATOM 198 C LYS A 13 -14.937 4.206 -7.627 1.00 63.15 C ATOM 199 O LYS A 13 -15.834 4.929 -8.063 1.00 43.11 O ATOM 200 CB LYS A 13 -12.701 5.219 -7.145 1.00 31.22 C ATOM 201 CG LYS A 13 -12.673 6.727 -7.321 1.00 52.22 C ATOM 202 CD LYS A 13 -11.914 7.407 -6.193 1.00 75.55 C ATOM 203 CE LYS A 13 -11.937 8.920 -6.340 1.00 3.44 C ATOM 204 NZ LYS A 13 -10.781 9.561 -5.653 1.00 21.22 N ATOM 0 H LYS A 13 -12.899 3.068 -5.804 1.00 33.34 H new ATOM 0 HA LYS A 13 -14.493 5.510 -5.993 1.00 31.12 H new ATOM 0 HB2 LYS A 13 -11.864 4.920 -6.514 1.00 31.22 H new ATOM 0 HB3 LYS A 13 -12.554 4.746 -8.116 1.00 31.22 H new ATOM 0 HG2 LYS A 13 -12.207 6.974 -8.275 1.00 52.22 H new ATOM 0 HG3 LYS A 13 -13.693 7.109 -7.356 1.00 52.22 H new ATOM 0 HD2 LYS A 13 -12.354 7.126 -5.236 1.00 75.55 H new ATOM 0 HD3 LYS A 13 -10.882 7.057 -6.184 1.00 75.55 H new ATOM 0 HE2 LYS A 13 -11.922 9.183 -7.398 1.00 3.44 H new ATOM 0 HE3 LYS A 13 -12.867 9.311 -5.928 1.00 3.44 H new ATOM 0 HZ1 LYS A 13 -10.832 10.592 -5.776 1.00 21.22 H new ATOM 0 HZ2 LYS A 13 -10.809 9.332 -4.639 1.00 21.22 H new ATOM 0 HZ3 LYS A 13 -9.893 9.207 -6.064 1.00 21.22 H new ATOM 218 N LEU A 14 -14.723 2.972 -8.071 1.00 52.23 N ATOM 219 CA LEU A 14 -15.549 2.383 -9.120 1.00 22.34 C ATOM 220 C LEU A 14 -17.029 2.471 -8.761 1.00 62.42 C ATOM 221 O LEU A 14 -17.883 2.599 -9.638 1.00 15.33 O ATOM 222 CB LEU A 14 -15.153 0.923 -9.347 1.00 73.40 C ATOM 223 CG LEU A 14 -13.737 0.685 -9.872 1.00 21.23 C ATOM 224 CD1 LEU A 14 -13.265 -0.717 -9.518 1.00 1.23 C ATOM 225 CD2 LEU A 14 -13.682 0.904 -11.377 1.00 22.04 C ATOM 0 H LEU A 14 -13.985 2.360 -7.721 1.00 52.23 H new ATOM 0 HA LEU A 14 -15.383 2.945 -10.039 1.00 22.34 H new ATOM 0 HB2 LEU A 14 -15.264 0.387 -8.405 1.00 73.40 H new ATOM 0 HB3 LEU A 14 -15.859 0.481 -10.051 1.00 73.40 H new ATOM 0 HG LEU A 14 -13.068 1.402 -9.396 1.00 21.23 H new ATOM 0 HD11 LEU A 14 -12.255 -0.868 -9.900 1.00 1.23 H new ATOM 0 HD12 LEU A 14 -13.265 -0.838 -8.435 1.00 1.23 H new ATOM 0 HD13 LEU A 14 -13.936 -1.451 -9.965 1.00 1.23 H new ATOM 0 HD21 LEU A 14 -12.667 0.730 -11.733 1.00 22.04 H new ATOM 0 HD22 LEU A 14 -14.363 0.211 -11.871 1.00 22.04 H new ATOM 0 HD23 LEU A 14 -13.977 1.928 -11.607 1.00 22.04 H new ATOM 237 N SER A 15 -17.324 2.402 -7.467 1.00 11.30 N ATOM 238 CA SER A 15 -18.701 2.473 -6.992 1.00 71.33 C ATOM 239 C SER A 15 -19.316 3.832 -7.310 1.00 14.11 C ATOM 240 O SER A 15 -20.534 3.964 -7.421 1.00 55.13 O ATOM 241 CB SER A 15 -18.757 2.214 -5.485 1.00 52.25 C ATOM 242 OG SER A 15 -19.781 2.980 -4.874 1.00 51.15 O ATOM 0 H SER A 15 -16.628 2.297 -6.729 1.00 11.30 H new ATOM 0 HA SER A 15 -19.277 1.704 -7.507 1.00 71.33 H new ATOM 0 HB2 SER A 15 -18.932 1.154 -5.301 1.00 52.25 H new ATOM 0 HB3 SER A 15 -17.796 2.461 -5.034 1.00 52.25 H new ATOM 0 HG SER A 15 -19.797 2.796 -3.912 1.00 51.15 H new ATOM 248 N GLY A 16 -18.463 4.842 -7.455 1.00 33.25 N ATOM 249 CA GLY A 16 -18.940 6.178 -7.758 1.00 14.44 C ATOM 250 C GLY A 16 -18.708 6.563 -9.205 1.00 63.43 C ATOM 251 O GLY A 16 -19.521 7.264 -9.808 1.00 21.34 O ATOM 0 H GLY A 16 -17.450 4.758 -7.368 1.00 33.25 H new ATOM 0 HA2 GLY A 16 -20.005 6.239 -7.536 1.00 14.44 H new ATOM 0 HA3 GLY A 16 -18.437 6.896 -7.109 1.00 14.44 H new ATOM 255 N VAL A 17 -17.593 6.104 -9.766 1.00 10.10 N ATOM 256 CA VAL A 17 -17.255 6.404 -11.152 1.00 40.31 C ATOM 257 C VAL A 17 -18.402 6.041 -12.089 1.00 23.24 C ATOM 258 O VAL A 17 -18.553 6.628 -13.160 1.00 71.33 O ATOM 259 CB VAL A 17 -15.986 5.652 -11.596 1.00 12.31 C ATOM 260 CG1 VAL A 17 -16.331 4.240 -12.043 1.00 53.01 C ATOM 261 CG2 VAL A 17 -15.277 6.413 -12.706 1.00 10.52 C ATOM 0 H VAL A 17 -16.909 5.523 -9.281 1.00 10.10 H new ATOM 0 HA VAL A 17 -17.071 7.477 -11.207 1.00 40.31 H new ATOM 0 HB VAL A 17 -15.309 5.583 -10.744 1.00 12.31 H new ATOM 0 HG11 VAL A 17 -15.422 3.724 -12.353 1.00 53.01 H new ATOM 0 HG12 VAL A 17 -16.791 3.699 -11.216 1.00 53.01 H new ATOM 0 HG13 VAL A 17 -17.027 4.283 -12.881 1.00 53.01 H new ATOM 0 HG21 VAL A 17 -14.383 5.867 -13.007 1.00 10.52 H new ATOM 0 HG22 VAL A 17 -15.945 6.515 -13.561 1.00 10.52 H new ATOM 0 HG23 VAL A 17 -14.994 7.402 -12.346 1.00 10.52 H new ATOM 271 N LYS A 18 -19.209 5.069 -11.677 1.00 62.21 N ATOM 272 CA LYS A 18 -20.344 4.626 -12.477 1.00 55.44 C ATOM 273 C LYS A 18 -21.412 5.713 -12.554 1.00 51.12 C ATOM 274 O LYS A 18 -22.103 5.846 -13.564 1.00 2.22 O ATOM 275 CB LYS A 18 -20.944 3.348 -11.887 1.00 11.44 C ATOM 276 CG LYS A 18 -20.115 2.105 -12.158 1.00 43.33 C ATOM 277 CD LYS A 18 -20.707 1.275 -13.285 1.00 1.13 C ATOM 278 CE LYS A 18 -20.512 -0.214 -13.042 1.00 11.34 C ATOM 279 NZ LYS A 18 -19.077 -0.561 -12.851 1.00 63.53 N ATOM 0 H LYS A 18 -19.098 4.573 -10.793 1.00 62.21 H new ATOM 0 HA LYS A 18 -19.986 4.419 -13.486 1.00 55.44 H new ATOM 0 HB2 LYS A 18 -21.055 3.473 -10.810 1.00 11.44 H new ATOM 0 HB3 LYS A 18 -21.944 3.204 -12.296 1.00 11.44 H new ATOM 0 HG2 LYS A 18 -19.096 2.395 -12.415 1.00 43.33 H new ATOM 0 HG3 LYS A 18 -20.056 1.501 -11.252 1.00 43.33 H new ATOM 0 HD2 LYS A 18 -21.771 1.493 -13.379 1.00 1.13 H new ATOM 0 HD3 LYS A 18 -20.239 1.555 -14.229 1.00 1.13 H new ATOM 0 HE2 LYS A 18 -21.079 -0.516 -12.161 1.00 11.34 H new ATOM 0 HE3 LYS A 18 -20.912 -0.775 -13.886 1.00 11.34 H new ATOM 0 HZ1 LYS A 18 -18.964 -1.595 -12.875 1.00 63.53 H new ATOM 0 HZ2 LYS A 18 -18.512 -0.133 -13.612 1.00 63.53 H new ATOM 0 HZ3 LYS A 18 -18.751 -0.198 -11.932 1.00 63.53 H new ATOM 293 N GLU A 19 -21.540 6.488 -11.482 1.00 20.15 N ATOM 294 CA GLU A 19 -22.523 7.563 -11.429 1.00 55.25 C ATOM 295 C GLU A 19 -22.393 8.479 -12.643 1.00 74.34 C ATOM 296 O GLU A 19 -23.392 8.921 -13.212 1.00 1.21 O ATOM 297 CB GLU A 19 -22.356 8.376 -10.144 1.00 20.21 C ATOM 298 CG GLU A 19 -23.132 9.682 -10.144 1.00 43.32 C ATOM 299 CD GLU A 19 -23.312 10.254 -8.751 1.00 44.35 C ATOM 300 OE1 GLU A 19 -22.345 10.210 -7.962 1.00 34.01 O ATOM 301 OE2 GLU A 19 -24.420 10.747 -8.452 1.00 25.24 O ATOM 0 H GLU A 19 -20.975 6.391 -10.638 1.00 20.15 H new ATOM 0 HA GLU A 19 -23.516 7.113 -11.438 1.00 55.25 H new ATOM 0 HB2 GLU A 19 -22.680 7.771 -9.297 1.00 20.21 H new ATOM 0 HB3 GLU A 19 -21.298 8.592 -9.996 1.00 20.21 H new ATOM 0 HG2 GLU A 19 -22.612 10.409 -10.767 1.00 43.32 H new ATOM 0 HG3 GLU A 19 -24.111 9.519 -10.595 1.00 43.32 H new ATOM 308 N LYS A 20 -21.155 8.759 -13.035 1.00 53.43 N ATOM 309 CA LYS A 20 -20.892 9.621 -14.182 1.00 1.24 C ATOM 310 C LYS A 20 -20.619 8.793 -15.433 1.00 41.34 C ATOM 311 O LYS A 20 -21.081 9.129 -16.523 1.00 74.43 O ATOM 312 CB LYS A 20 -19.701 10.538 -13.894 1.00 24.34 C ATOM 313 CG LYS A 20 -19.211 11.300 -15.113 1.00 23.42 C ATOM 314 CD LYS A 20 -19.120 12.791 -14.839 1.00 2.44 C ATOM 315 CE LYS A 20 -17.699 13.208 -14.489 1.00 14.22 C ATOM 316 NZ LYS A 20 -17.668 14.174 -13.356 1.00 20.14 N ATOM 0 H LYS A 20 -20.317 8.402 -12.575 1.00 53.43 H new ATOM 0 HA LYS A 20 -21.778 10.231 -14.358 1.00 1.24 H new ATOM 0 HB2 LYS A 20 -19.981 11.251 -13.119 1.00 24.34 H new ATOM 0 HB3 LYS A 20 -18.881 9.940 -13.496 1.00 24.34 H new ATOM 0 HG2 LYS A 20 -18.232 10.923 -15.409 1.00 23.42 H new ATOM 0 HG3 LYS A 20 -19.887 11.123 -15.950 1.00 23.42 H new ATOM 0 HD2 LYS A 20 -19.457 13.344 -15.715 1.00 2.44 H new ATOM 0 HD3 LYS A 20 -19.789 13.053 -14.020 1.00 2.44 H new ATOM 0 HE2 LYS A 20 -17.115 12.325 -14.230 1.00 14.22 H new ATOM 0 HE3 LYS A 20 -17.227 13.657 -15.363 1.00 14.22 H new ATOM 0 HZ1 LYS A 20 -16.683 14.434 -13.148 1.00 20.14 H new ATOM 0 HZ2 LYS A 20 -18.204 15.027 -13.613 1.00 20.14 H new ATOM 0 HZ3 LYS A 20 -18.096 13.736 -12.515 1.00 20.14 H new ATOM 330 N MET A 21 -19.866 7.710 -15.269 1.00 14.44 N ATOM 331 CA MET A 21 -19.535 6.834 -16.386 1.00 22.53 C ATOM 332 C MET A 21 -20.799 6.285 -17.040 1.00 21.10 C ATOM 333 O MET A 21 -21.137 6.651 -18.166 1.00 1.22 O ATOM 334 CB MET A 21 -18.650 5.679 -15.911 1.00 12.23 C ATOM 335 CG MET A 21 -18.573 4.527 -16.899 1.00 21.54 C ATOM 336 SD MET A 21 -17.581 3.151 -16.285 1.00 41.42 S ATOM 337 CE MET A 21 -16.247 3.136 -17.481 1.00 15.01 C ATOM 0 H MET A 21 -19.474 7.419 -14.374 1.00 14.44 H new ATOM 0 HA MET A 21 -18.990 7.420 -17.126 1.00 22.53 H new ATOM 0 HB2 MET A 21 -17.644 6.055 -15.725 1.00 12.23 H new ATOM 0 HB3 MET A 21 -19.032 5.307 -14.960 1.00 12.23 H new ATOM 0 HG2 MET A 21 -19.581 4.174 -17.119 1.00 21.54 H new ATOM 0 HG3 MET A 21 -18.149 4.885 -17.837 1.00 21.54 H new ATOM 0 HE1 MET A 21 -15.548 2.337 -17.236 1.00 15.01 H new ATOM 0 HE2 MET A 21 -16.654 2.969 -18.478 1.00 15.01 H new ATOM 0 HE3 MET A 21 -15.726 4.093 -17.457 1.00 15.01 H new ATOM 347 N LYS A 22 -21.494 5.404 -16.328 1.00 1.52 N ATOM 348 CA LYS A 22 -22.721 4.805 -16.838 1.00 54.40 C ATOM 349 C LYS A 22 -23.677 5.877 -17.353 1.00 3.30 C ATOM 350 O LYS A 22 -24.456 5.637 -18.274 1.00 30.41 O ATOM 351 CB LYS A 22 -23.404 3.982 -15.744 1.00 33.41 C ATOM 352 CG LYS A 22 -23.616 2.526 -16.121 1.00 64.44 C ATOM 353 CD LYS A 22 -24.628 2.382 -17.245 1.00 51.23 C ATOM 354 CE LYS A 22 -24.308 1.191 -18.135 1.00 44.35 C ATOM 355 NZ LYS A 22 -25.388 0.934 -19.128 1.00 21.24 N ATOM 0 H LYS A 22 -21.228 5.089 -15.395 1.00 1.52 H new ATOM 0 HA LYS A 22 -22.457 4.149 -17.667 1.00 54.40 H new ATOM 0 HB2 LYS A 22 -22.802 4.030 -14.836 1.00 33.41 H new ATOM 0 HB3 LYS A 22 -24.369 4.432 -15.511 1.00 33.41 H new ATOM 0 HG2 LYS A 22 -22.667 2.087 -16.427 1.00 64.44 H new ATOM 0 HG3 LYS A 22 -23.958 1.970 -15.249 1.00 64.44 H new ATOM 0 HD2 LYS A 22 -25.627 2.265 -16.824 1.00 51.23 H new ATOM 0 HD3 LYS A 22 -24.640 3.292 -17.844 1.00 51.23 H new ATOM 0 HE2 LYS A 22 -23.369 1.371 -18.658 1.00 44.35 H new ATOM 0 HE3 LYS A 22 -24.164 0.304 -17.517 1.00 44.35 H new ATOM 0 HZ1 LYS A 22 -25.132 0.115 -19.715 1.00 21.24 H new ATOM 0 HZ2 LYS A 22 -26.279 0.737 -18.629 1.00 21.24 H new ATOM 0 HZ3 LYS A 22 -25.508 1.770 -19.734 1.00 21.24 H new ATOM 369 N ASN A 23 -23.609 7.061 -16.753 1.00 13.41 N ATOM 370 CA ASN A 23 -24.468 8.170 -17.152 1.00 51.51 C ATOM 371 C ASN A 23 -24.063 8.706 -18.522 1.00 54.02 C ATOM 372 O ASN A 23 -24.883 8.782 -19.437 1.00 71.34 O ATOM 373 CB ASN A 23 -24.403 9.292 -16.114 1.00 1.50 C ATOM 374 CG ASN A 23 -25.426 10.381 -16.374 1.00 73.00 C ATOM 375 OD1 ASN A 23 -25.409 11.027 -17.422 1.00 32.11 O ATOM 376 ND2 ASN A 23 -26.324 10.589 -15.418 1.00 52.21 N ATOM 0 H ASN A 23 -22.968 7.277 -15.989 1.00 13.41 H new ATOM 0 HA ASN A 23 -25.491 7.800 -17.214 1.00 51.51 H new ATOM 0 HB2 ASN A 23 -24.566 8.874 -15.121 1.00 1.50 H new ATOM 0 HB3 ASN A 23 -23.404 9.728 -16.116 1.00 1.50 H new ATOM 0 HD21 ASN A 23 -27.038 11.308 -15.536 1.00 52.21 H new ATOM 0 HD22 ASN A 23 -26.300 10.029 -14.565 1.00 52.21 H new ATOM 383 N SER A 24 -22.794 9.076 -18.656 1.00 24.25 N ATOM 384 CA SER A 24 -22.280 9.607 -19.913 1.00 12.34 C ATOM 385 C SER A 24 -23.057 10.851 -20.334 1.00 3.10 C ATOM 386 O SER A 24 -22.573 11.658 -21.126 1.00 71.24 O ATOM 387 CB SER A 24 -22.361 8.545 -21.011 1.00 13.22 C ATOM 388 OG SER A 24 -21.075 8.241 -21.522 1.00 20.45 O ATOM 0 H SER A 24 -22.102 9.018 -17.909 1.00 24.25 H new ATOM 0 HA SER A 24 -21.237 9.884 -19.763 1.00 12.34 H new ATOM 0 HB2 SER A 24 -22.821 7.640 -20.613 1.00 13.22 H new ATOM 0 HB3 SER A 24 -23.002 8.900 -21.818 1.00 13.22 H new ATOM 0 HG SER A 24 -21.154 7.559 -22.221 1.00 20.45 H new