USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 LYS NZ :NH3+ -118:sc= -0.996 (180deg=-2.86!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -124:sc= 0.397 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.196 USER MOD Single : A 4 SER OG : rot 180:sc= -0.193 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -49:sc= 0.999 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.114 X(o=-0.11,f=0.33) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -46:sc= 1.23 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.897 -11.446 -11.518 1.00 65.30 N ATOM 2 CA SER A 1 -6.390 -10.457 -10.574 1.00 54.42 C ATOM 3 C SER A 1 -6.316 -11.038 -9.165 1.00 51.35 C ATOM 4 O SER A 1 -7.338 -11.222 -8.504 1.00 23.11 O ATOM 5 CB SER A 1 -7.282 -9.213 -10.579 1.00 31.50 C ATOM 6 OG SER A 1 -8.266 -9.296 -11.595 1.00 52.44 O ATOM 0 H1 SER A 1 -6.214 -11.568 -12.293 1.00 65.30 H new ATOM 0 H2 SER A 1 -7.033 -12.354 -11.030 1.00 65.30 H new ATOM 0 H3 SER A 1 -7.806 -11.122 -11.906 1.00 65.30 H new ATOM 0 HA SER A 1 -5.384 -10.176 -10.885 1.00 54.42 H new ATOM 0 HB2 SER A 1 -7.765 -9.104 -9.608 1.00 31.50 H new ATOM 0 HB3 SER A 1 -6.671 -8.324 -10.732 1.00 31.50 H new ATOM 0 HG SER A 1 -8.824 -8.491 -11.577 1.00 52.44 H new ATOM 12 N TRP A 2 -5.100 -11.324 -8.714 1.00 54.21 N ATOM 13 CA TRP A 2 -4.892 -11.884 -7.384 1.00 25.22 C ATOM 14 C TRP A 2 -3.485 -11.581 -6.880 1.00 63.22 C ATOM 15 O TRP A 2 -3.302 -10.774 -5.968 1.00 45.32 O ATOM 16 CB TRP A 2 -5.125 -13.396 -7.402 1.00 54.32 C ATOM 17 CG TRP A 2 -6.286 -13.827 -6.558 1.00 31.50 C ATOM 18 CD1 TRP A 2 -7.334 -14.613 -6.945 1.00 61.04 C ATOM 19 CD2 TRP A 2 -6.517 -13.496 -5.184 1.00 41.15 C ATOM 20 NE1 TRP A 2 -8.202 -14.790 -5.895 1.00 54.33 N ATOM 21 CE2 TRP A 2 -7.723 -14.115 -4.803 1.00 74.35 C ATOM 22 CE3 TRP A 2 -5.821 -12.738 -4.239 1.00 12.02 C ATOM 23 CZ2 TRP A 2 -8.247 -13.998 -3.519 1.00 2.43 C ATOM 24 CZ3 TRP A 2 -6.342 -12.622 -2.964 1.00 52.22 C ATOM 25 CH2 TRP A 2 -7.545 -13.249 -2.613 1.00 61.41 C ATOM 0 H TRP A 2 -4.244 -11.178 -9.249 1.00 54.21 H new ATOM 0 HA TRP A 2 -5.609 -11.421 -6.706 1.00 25.22 H new ATOM 0 HB2 TRP A 2 -5.292 -13.719 -8.430 1.00 54.32 H new ATOM 0 HB3 TRP A 2 -4.224 -13.900 -7.052 1.00 54.32 H new ATOM 0 HD1 TRP A 2 -7.461 -15.034 -7.932 1.00 61.04 H new ATOM 0 HE1 TRP A 2 -9.063 -15.335 -5.924 1.00 54.33 H new ATOM 0 HE3 TRP A 2 -4.893 -12.252 -4.500 1.00 12.02 H new ATOM 0 HZ2 TRP A 2 -9.174 -14.481 -3.247 1.00 2.43 H new ATOM 0 HZ3 TRP A 2 -5.813 -12.038 -2.226 1.00 52.22 H new ATOM 0 HH2 TRP A 2 -7.926 -13.139 -1.608 1.00 61.41 H new ATOM 36 N LEU A 3 -2.494 -12.232 -7.479 1.00 23.53 N ATOM 37 CA LEU A 3 -1.102 -12.032 -7.090 1.00 42.05 C ATOM 38 C LEU A 3 -0.428 -11.003 -7.992 1.00 42.32 C ATOM 39 O LEU A 3 -0.038 -9.927 -7.539 1.00 41.43 O ATOM 40 CB LEU A 3 -0.339 -13.357 -7.150 1.00 51.44 C ATOM 41 CG LEU A 3 -0.166 -14.092 -5.821 1.00 71.21 C ATOM 42 CD1 LEU A 3 -0.043 -15.590 -6.052 1.00 72.32 C ATOM 43 CD2 LEU A 3 1.050 -13.564 -5.074 1.00 31.42 C ATOM 0 H LEU A 3 -2.628 -12.903 -8.236 1.00 23.53 H new ATOM 0 HA LEU A 3 -1.087 -11.657 -6.067 1.00 42.05 H new ATOM 0 HB2 LEU A 3 -0.856 -14.020 -7.844 1.00 51.44 H new ATOM 0 HB3 LEU A 3 0.649 -13.166 -7.568 1.00 51.44 H new ATOM 0 HG LEU A 3 -1.050 -13.911 -5.210 1.00 71.21 H new ATOM 0 HD11 LEU A 3 0.080 -16.097 -5.095 1.00 72.32 H new ATOM 0 HD12 LEU A 3 -0.943 -15.957 -6.545 1.00 72.32 H new ATOM 0 HD13 LEU A 3 0.823 -15.791 -6.682 1.00 72.32 H new ATOM 0 HD21 LEU A 3 1.158 -14.099 -4.130 1.00 31.42 H new ATOM 0 HD22 LEU A 3 1.943 -13.715 -5.680 1.00 31.42 H new ATOM 0 HD23 LEU A 3 0.921 -12.500 -4.876 1.00 31.42 H new ATOM 55 N SER A 4 -0.296 -11.340 -9.271 1.00 60.11 N ATOM 56 CA SER A 4 0.332 -10.446 -10.237 1.00 2.03 C ATOM 57 C SER A 4 -0.243 -10.664 -11.633 1.00 24.10 C ATOM 58 O SER A 4 0.448 -10.487 -12.637 1.00 22.14 O ATOM 59 CB SER A 4 1.846 -10.665 -10.256 1.00 42.42 C ATOM 60 OG SER A 4 2.311 -11.130 -9.001 1.00 14.43 O ATOM 0 H SER A 4 -0.616 -12.226 -9.662 1.00 60.11 H new ATOM 0 HA SER A 4 0.124 -9.420 -9.934 1.00 2.03 H new ATOM 0 HB2 SER A 4 2.102 -11.386 -11.032 1.00 42.42 H new ATOM 0 HB3 SER A 4 2.348 -9.732 -10.510 1.00 42.42 H new ATOM 0 HG SER A 4 3.281 -11.263 -9.041 1.00 14.43 H new ATOM 66 N LYS A 5 -1.513 -11.050 -11.689 1.00 42.13 N ATOM 67 CA LYS A 5 -2.184 -11.292 -12.961 1.00 42.10 C ATOM 68 C LYS A 5 -2.109 -10.061 -13.859 1.00 3.14 C ATOM 69 O LYS A 5 -2.012 -10.175 -15.081 1.00 71.40 O ATOM 70 CB LYS A 5 -3.646 -11.675 -12.725 1.00 34.34 C ATOM 71 CG LYS A 5 -4.022 -13.028 -13.305 1.00 51.44 C ATOM 72 CD LYS A 5 -4.004 -14.115 -12.244 1.00 42.20 C ATOM 73 CE LYS A 5 -4.197 -15.494 -12.856 1.00 11.04 C ATOM 74 NZ LYS A 5 -2.902 -16.206 -13.039 1.00 0.11 N ATOM 0 H LYS A 5 -2.099 -11.202 -10.868 1.00 42.13 H new ATOM 0 HA LYS A 5 -1.675 -12.116 -13.460 1.00 42.10 H new ATOM 0 HB2 LYS A 5 -3.843 -11.681 -11.653 1.00 34.34 H new ATOM 0 HB3 LYS A 5 -4.288 -10.911 -13.162 1.00 34.34 H new ATOM 0 HG2 LYS A 5 -5.015 -12.970 -13.751 1.00 51.44 H new ATOM 0 HG3 LYS A 5 -3.328 -13.287 -14.105 1.00 51.44 H new ATOM 0 HD2 LYS A 5 -3.057 -14.084 -11.706 1.00 42.20 H new ATOM 0 HD3 LYS A 5 -4.791 -13.926 -11.514 1.00 42.20 H new ATOM 0 HE2 LYS A 5 -4.850 -16.087 -12.216 1.00 11.04 H new ATOM 0 HE3 LYS A 5 -4.697 -15.397 -13.820 1.00 11.04 H new ATOM 0 HZ1 LYS A 5 -3.076 -17.142 -13.458 1.00 0.11 H new ATOM 0 HZ2 LYS A 5 -2.288 -15.653 -13.670 1.00 0.11 H new ATOM 0 HZ3 LYS A 5 -2.436 -16.322 -12.116 1.00 0.11 H new ATOM 88 N THR A 6 -2.152 -8.883 -13.245 1.00 14.54 N ATOM 89 CA THR A 6 -2.089 -7.631 -13.988 1.00 0.52 C ATOM 90 C THR A 6 -1.456 -6.525 -13.150 1.00 64.44 C ATOM 91 O THR A 6 -1.802 -5.353 -13.289 1.00 12.21 O ATOM 92 CB THR A 6 -3.489 -7.176 -14.443 1.00 45.11 C ATOM 93 OG1 THR A 6 -3.381 -6.009 -15.266 1.00 70.10 O ATOM 94 CG2 THR A 6 -4.377 -6.878 -13.245 1.00 0.52 C ATOM 0 H THR A 6 -2.230 -8.770 -12.234 1.00 14.54 H new ATOM 0 HA THR A 6 -1.471 -7.817 -14.867 1.00 0.52 H new ATOM 0 HB THR A 6 -3.941 -7.985 -15.017 1.00 45.11 H new ATOM 0 HG1 THR A 6 -2.802 -5.352 -14.827 1.00 70.10 H new ATOM 0 HG21 THR A 6 -5.360 -6.559 -13.591 1.00 0.52 H new ATOM 0 HG22 THR A 6 -4.481 -7.776 -12.637 1.00 0.52 H new ATOM 0 HG23 THR A 6 -3.928 -6.085 -12.647 1.00 0.52 H new ATOM 102 N ALA A 7 -0.525 -6.907 -12.282 1.00 32.14 N ATOM 103 CA ALA A 7 0.159 -5.947 -11.424 1.00 34.54 C ATOM 104 C ALA A 7 1.664 -6.193 -11.415 1.00 75.24 C ATOM 105 O ALA A 7 2.369 -5.762 -10.503 1.00 52.32 O ATOM 106 CB ALA A 7 -0.397 -6.015 -10.009 1.00 21.13 C ATOM 0 H ALA A 7 -0.227 -7.874 -12.154 1.00 32.14 H new ATOM 0 HA ALA A 7 -0.017 -4.949 -11.825 1.00 34.54 H new ATOM 0 HB1 ALA A 7 0.123 -5.293 -9.379 1.00 21.13 H new ATOM 0 HB2 ALA A 7 -1.462 -5.783 -10.025 1.00 21.13 H new ATOM 0 HB3 ALA A 7 -0.250 -7.018 -9.608 1.00 21.13 H new ATOM 112 N LYS A 8 2.150 -6.890 -12.437 1.00 1.21 N ATOM 113 CA LYS A 8 3.572 -7.193 -12.549 1.00 31.34 C ATOM 114 C LYS A 8 4.408 -5.920 -12.470 1.00 12.21 C ATOM 115 O LYS A 8 5.577 -5.955 -12.087 1.00 24.13 O ATOM 116 CB LYS A 8 3.857 -7.923 -13.863 1.00 51.34 C ATOM 117 CG LYS A 8 5.285 -8.427 -13.982 1.00 33.21 C ATOM 118 CD LYS A 8 5.328 -9.927 -14.222 1.00 20.04 C ATOM 119 CE LYS A 8 6.674 -10.364 -14.780 1.00 11.43 C ATOM 120 NZ LYS A 8 6.741 -10.200 -16.258 1.00 74.04 N ATOM 0 H LYS A 8 1.580 -7.256 -13.200 1.00 1.21 H new ATOM 0 HA LYS A 8 3.847 -7.839 -11.715 1.00 31.34 H new ATOM 0 HB2 LYS A 8 3.174 -8.767 -13.955 1.00 51.34 H new ATOM 0 HB3 LYS A 8 3.647 -7.251 -14.695 1.00 51.34 H new ATOM 0 HG2 LYS A 8 5.787 -7.912 -14.801 1.00 33.21 H new ATOM 0 HG3 LYS A 8 5.834 -8.187 -13.071 1.00 33.21 H new ATOM 0 HD2 LYS A 8 5.133 -10.452 -13.287 1.00 20.04 H new ATOM 0 HD3 LYS A 8 4.536 -10.208 -14.917 1.00 20.04 H new ATOM 0 HE2 LYS A 8 7.467 -9.780 -14.313 1.00 11.43 H new ATOM 0 HE3 LYS A 8 6.853 -11.408 -14.522 1.00 11.43 H new ATOM 0 HZ1 LYS A 8 7.674 -10.509 -16.600 1.00 74.04 H new ATOM 0 HZ2 LYS A 8 6.000 -10.777 -16.705 1.00 74.04 H new ATOM 0 HZ3 LYS A 8 6.596 -9.200 -16.503 1.00 74.04 H new ATOM 134 N LYS A 9 3.800 -4.795 -12.834 1.00 24.45 N ATOM 135 CA LYS A 9 4.487 -3.510 -12.802 1.00 1.53 C ATOM 136 C LYS A 9 3.558 -2.385 -13.248 1.00 71.44 C ATOM 137 O LYS A 9 3.965 -1.486 -13.985 1.00 54.21 O ATOM 138 CB LYS A 9 5.727 -3.548 -13.698 1.00 53.33 C ATOM 139 CG LYS A 9 6.931 -2.839 -13.102 1.00 33.51 C ATOM 140 CD LYS A 9 6.838 -1.334 -13.283 1.00 11.43 C ATOM 141 CE LYS A 9 8.119 -0.640 -12.846 1.00 42.12 C ATOM 142 NZ LYS A 9 8.967 -0.258 -14.009 1.00 40.23 N ATOM 0 H LYS A 9 2.833 -4.748 -13.154 1.00 24.45 H new ATOM 0 HA LYS A 9 4.795 -3.317 -11.775 1.00 1.53 H new ATOM 0 HB2 LYS A 9 5.990 -4.587 -13.897 1.00 53.33 H new ATOM 0 HB3 LYS A 9 5.485 -3.091 -14.658 1.00 53.33 H new ATOM 0 HG2 LYS A 9 7.004 -3.075 -12.040 1.00 33.51 H new ATOM 0 HG3 LYS A 9 7.842 -3.207 -13.574 1.00 33.51 H new ATOM 0 HD2 LYS A 9 6.637 -1.104 -14.329 1.00 11.43 H new ATOM 0 HD3 LYS A 9 5.998 -0.948 -12.705 1.00 11.43 H new ATOM 0 HE2 LYS A 9 7.871 0.251 -12.269 1.00 42.12 H new ATOM 0 HE3 LYS A 9 8.683 -1.300 -12.187 1.00 42.12 H new ATOM 0 HZ1 LYS A 9 9.830 0.212 -13.670 1.00 40.23 H new ATOM 0 HZ2 LYS A 9 9.225 -1.111 -14.545 1.00 40.23 H new ATOM 0 HZ3 LYS A 9 8.438 0.392 -14.625 1.00 40.23 H new ATOM 156 N LEU A 10 2.310 -2.442 -12.798 1.00 14.44 N ATOM 157 CA LEU A 10 1.323 -1.427 -13.150 1.00 15.32 C ATOM 158 C LEU A 10 1.775 -0.044 -12.691 1.00 63.30 C ATOM 159 O LEU A 10 1.376 0.970 -13.261 1.00 41.41 O ATOM 160 CB LEU A 10 -0.032 -1.766 -12.525 1.00 2.22 C ATOM 161 CG LEU A 10 -0.186 -1.440 -11.039 1.00 24.53 C ATOM 162 CD1 LEU A 10 -1.636 -1.591 -10.607 1.00 1.44 C ATOM 163 CD2 LEU A 10 0.718 -2.334 -10.201 1.00 13.10 C ATOM 0 H LEU A 10 1.957 -3.180 -12.189 1.00 14.44 H new ATOM 0 HA LEU A 10 1.223 -1.415 -14.235 1.00 15.32 H new ATOM 0 HB2 LEU A 10 -0.807 -1.233 -13.076 1.00 2.22 H new ATOM 0 HB3 LEU A 10 -0.217 -2.831 -12.664 1.00 2.22 H new ATOM 0 HG LEU A 10 0.113 -0.404 -10.881 1.00 24.53 H new ATOM 0 HD11 LEU A 10 -1.726 -1.355 -9.547 1.00 1.44 H new ATOM 0 HD12 LEU A 10 -2.261 -0.910 -11.185 1.00 1.44 H new ATOM 0 HD13 LEU A 10 -1.962 -2.617 -10.779 1.00 1.44 H new ATOM 0 HD21 LEU A 10 0.596 -2.088 -9.146 1.00 13.10 H new ATOM 0 HD22 LEU A 10 0.450 -3.378 -10.364 1.00 13.10 H new ATOM 0 HD23 LEU A 10 1.757 -2.177 -10.492 1.00 13.10 H new ATOM 175 N GLU A 11 2.613 -0.014 -11.659 1.00 14.32 N ATOM 176 CA GLU A 11 3.120 1.245 -11.125 1.00 64.31 C ATOM 177 C GLU A 11 3.712 2.107 -12.236 1.00 43.40 C ATOM 178 O GLU A 11 4.820 1.856 -12.708 1.00 61.10 O ATOM 179 CB GLU A 11 4.178 0.979 -10.052 1.00 45.21 C ATOM 180 CG GLU A 11 4.157 1.985 -8.914 1.00 12.51 C ATOM 181 CD GLU A 11 3.792 1.354 -7.584 1.00 44.41 C ATOM 182 OE1 GLU A 11 2.933 0.449 -7.572 1.00 54.02 O ATOM 183 OE2 GLU A 11 4.368 1.767 -6.555 1.00 71.51 O ATOM 0 H GLU A 11 2.955 -0.845 -11.177 1.00 14.32 H new ATOM 0 HA GLU A 11 2.285 1.784 -10.677 1.00 64.31 H new ATOM 0 HB2 GLU A 11 4.027 -0.021 -9.645 1.00 45.21 H new ATOM 0 HB3 GLU A 11 5.164 0.989 -10.516 1.00 45.21 H new ATOM 0 HG2 GLU A 11 5.137 2.456 -8.832 1.00 12.51 H new ATOM 0 HG3 GLU A 11 3.442 2.775 -9.145 1.00 12.51 H new ATOM 190 N ASN A 12 2.964 3.125 -12.649 1.00 1.53 N ATOM 191 CA ASN A 12 3.413 4.025 -13.705 1.00 4.32 C ATOM 192 C ASN A 12 3.560 5.450 -13.180 1.00 1.24 C ATOM 193 O ASN A 12 2.711 5.938 -12.434 1.00 1.32 O ATOM 194 CB ASN A 12 2.430 4.001 -14.877 1.00 23.40 C ATOM 195 CG ASN A 12 0.992 3.850 -14.422 1.00 34.52 C ATOM 196 OD1 ASN A 12 0.543 4.539 -13.506 1.00 52.31 O ATOM 197 ND2 ASN A 12 0.261 2.943 -15.061 1.00 41.41 N ATOM 0 H ASN A 12 2.044 3.347 -12.268 1.00 1.53 H new ATOM 0 HA ASN A 12 4.388 3.681 -14.050 1.00 4.32 H new ATOM 0 HB2 ASN A 12 2.532 4.922 -15.452 1.00 23.40 H new ATOM 0 HB3 ASN A 12 2.685 3.178 -15.545 1.00 23.40 H new ATOM 0 HD21 ASN A 12 -0.713 2.796 -14.798 1.00 41.41 H new ATOM 0 HD22 ASN A 12 0.674 2.394 -15.815 1.00 41.41 H new ATOM 204 N SER A 13 4.643 6.112 -13.575 1.00 11.23 N ATOM 205 CA SER A 13 4.903 7.480 -13.142 1.00 0.05 C ATOM 206 C SER A 13 5.191 7.530 -11.644 1.00 51.21 C ATOM 207 O SER A 13 5.254 8.605 -11.049 1.00 3.41 O ATOM 208 CB SER A 13 3.710 8.378 -13.473 1.00 52.24 C ATOM 209 OG SER A 13 4.127 9.710 -13.721 1.00 61.41 O ATOM 0 H SER A 13 5.354 5.723 -14.194 1.00 11.23 H new ATOM 0 HA SER A 13 5.781 7.843 -13.676 1.00 0.05 H new ATOM 0 HB2 SER A 13 3.189 7.988 -14.347 1.00 52.24 H new ATOM 0 HB3 SER A 13 3.000 8.364 -12.646 1.00 52.24 H new ATOM 0 HG SER A 13 3.346 10.263 -13.932 1.00 61.41 H new ATOM 215 N ALA A 14 5.364 6.358 -11.042 1.00 1.43 N ATOM 216 CA ALA A 14 5.647 6.267 -9.615 1.00 1.43 C ATOM 217 C ALA A 14 7.145 6.143 -9.359 1.00 43.40 C ATOM 218 O ALA A 14 7.605 6.275 -8.225 1.00 3.44 O ATOM 219 CB ALA A 14 4.906 5.087 -9.004 1.00 10.42 C ATOM 0 H ALA A 14 5.313 5.459 -11.520 1.00 1.43 H new ATOM 0 HA ALA A 14 5.299 7.185 -9.142 1.00 1.43 H new ATOM 0 HB1 ALA A 14 5.127 5.031 -7.938 1.00 10.42 H new ATOM 0 HB2 ALA A 14 3.833 5.218 -9.146 1.00 10.42 H new ATOM 0 HB3 ALA A 14 5.226 4.165 -9.490 1.00 10.42 H new ATOM 225 N LYS A 15 7.903 5.888 -10.420 1.00 52.14 N ATOM 226 CA LYS A 15 9.350 5.747 -10.312 1.00 71.50 C ATOM 227 C LYS A 15 10.040 7.101 -10.436 1.00 50.21 C ATOM 228 O LYS A 15 11.211 7.248 -10.085 1.00 60.42 O ATOM 229 CB LYS A 15 9.872 4.795 -11.391 1.00 42.42 C ATOM 230 CG LYS A 15 9.499 5.214 -12.803 1.00 22.21 C ATOM 231 CD LYS A 15 10.611 6.015 -13.459 1.00 51.40 C ATOM 232 CE LYS A 15 10.161 7.432 -13.781 1.00 3.45 C ATOM 233 NZ LYS A 15 10.057 7.662 -15.248 1.00 72.42 N ATOM 0 H LYS A 15 7.538 5.775 -11.366 1.00 52.14 H new ATOM 0 HA LYS A 15 9.577 5.333 -9.330 1.00 71.50 H new ATOM 0 HB2 LYS A 15 10.957 4.732 -11.314 1.00 42.42 H new ATOM 0 HB3 LYS A 15 9.481 3.795 -11.202 1.00 42.42 H new ATOM 0 HG2 LYS A 15 9.285 4.329 -13.402 1.00 22.21 H new ATOM 0 HG3 LYS A 15 8.586 5.810 -12.778 1.00 22.21 H new ATOM 0 HD2 LYS A 15 11.476 6.048 -12.797 1.00 51.40 H new ATOM 0 HD3 LYS A 15 10.929 5.516 -14.374 1.00 51.40 H new ATOM 0 HE2 LYS A 15 9.194 7.621 -13.315 1.00 3.45 H new ATOM 0 HE3 LYS A 15 10.866 8.143 -13.351 1.00 3.45 H new ATOM 0 HZ1 LYS A 15 10.725 8.407 -15.531 1.00 72.42 H new ATOM 0 HZ2 LYS A 15 10.285 6.783 -15.754 1.00 72.42 H new ATOM 0 HZ3 LYS A 15 9.088 7.957 -15.485 1.00 72.42 H new ATOM 247 N LYS A 16 9.307 8.090 -10.936 1.00 73.01 N ATOM 248 CA LYS A 16 9.846 9.434 -11.104 1.00 44.01 C ATOM 249 C LYS A 16 9.783 10.213 -9.794 1.00 41.44 C ATOM 250 O LYS A 16 10.681 10.997 -9.483 1.00 75.44 O ATOM 251 CB LYS A 16 9.075 10.183 -12.193 1.00 64.04 C ATOM 252 CG LYS A 16 9.904 11.235 -12.911 1.00 34.30 C ATOM 253 CD LYS A 16 10.178 10.840 -14.352 1.00 42.35 C ATOM 254 CE LYS A 16 8.889 10.691 -15.145 1.00 15.21 C ATOM 255 NZ LYS A 16 9.131 10.739 -16.613 1.00 62.34 N ATOM 0 H LYS A 16 8.337 7.986 -11.232 1.00 73.01 H new ATOM 0 HA LYS A 16 10.890 9.345 -11.403 1.00 44.01 H new ATOM 0 HB2 LYS A 16 8.704 9.464 -12.923 1.00 64.04 H new ATOM 0 HB3 LYS A 16 8.204 10.662 -11.746 1.00 64.04 H new ATOM 0 HG2 LYS A 16 9.380 12.191 -12.888 1.00 34.30 H new ATOM 0 HG3 LYS A 16 10.848 11.376 -12.386 1.00 34.30 H new ATOM 0 HD2 LYS A 16 10.811 11.593 -14.822 1.00 42.35 H new ATOM 0 HD3 LYS A 16 10.730 9.901 -14.374 1.00 42.35 H new ATOM 0 HE2 LYS A 16 8.411 9.746 -14.887 1.00 15.21 H new ATOM 0 HE3 LYS A 16 8.197 11.485 -14.865 1.00 15.21 H new ATOM 0 HZ1 LYS A 16 8.228 10.634 -17.117 1.00 62.34 H new ATOM 0 HZ2 LYS A 16 9.564 11.651 -16.864 1.00 62.34 H new ATOM 0 HZ3 LYS A 16 9.771 9.966 -16.885 1.00 62.34 H new ATOM 269 N ARG A 17 8.718 9.992 -9.030 1.00 43.45 N ATOM 270 CA ARG A 17 8.539 10.674 -7.754 1.00 52.03 C ATOM 271 C ARG A 17 9.564 10.193 -6.732 1.00 22.31 C ATOM 272 O ARG A 17 9.975 10.946 -5.849 1.00 21.13 O ATOM 273 CB ARG A 17 7.124 10.441 -7.222 1.00 33.11 C ATOM 274 CG ARG A 17 6.886 9.025 -6.724 1.00 20.41 C ATOM 275 CD ARG A 17 5.454 8.579 -6.975 1.00 12.15 C ATOM 276 NE ARG A 17 4.509 9.250 -6.086 1.00 75.20 N ATOM 277 CZ ARG A 17 3.197 9.043 -6.118 1.00 13.31 C ATOM 278 NH1 ARG A 17 2.678 8.189 -6.989 1.00 53.10 N ATOM 279 NH2 ARG A 17 2.401 9.692 -5.277 1.00 22.32 N ATOM 0 H ARG A 17 7.967 9.346 -9.272 1.00 43.45 H new ATOM 0 HA ARG A 17 8.688 11.741 -7.917 1.00 52.03 H new ATOM 0 HB2 ARG A 17 6.931 11.140 -6.409 1.00 33.11 H new ATOM 0 HB3 ARG A 17 6.407 10.665 -8.012 1.00 33.11 H new ATOM 0 HG2 ARG A 17 7.574 8.342 -7.223 1.00 20.41 H new ATOM 0 HG3 ARG A 17 7.103 8.972 -5.657 1.00 20.41 H new ATOM 0 HD2 ARG A 17 5.186 8.785 -8.011 1.00 12.15 H new ATOM 0 HD3 ARG A 17 5.380 7.501 -6.835 1.00 12.15 H new ATOM 0 HE ARG A 17 4.876 9.913 -5.404 1.00 75.20 H new ATOM 0 HH11 ARG A 17 3.286 7.689 -7.637 1.00 53.10 H new ATOM 0 HH12 ARG A 17 1.670 8.032 -7.011 1.00 53.10 H new ATOM 0 HH21 ARG A 17 2.797 10.350 -4.606 1.00 22.32 H new ATOM 0 HH22 ARG A 17 1.394 9.533 -5.302 1.00 22.32 H new ATOM 293 N ILE A 18 9.972 8.934 -6.858 1.00 41.41 N ATOM 294 CA ILE A 18 10.949 8.354 -5.946 1.00 22.52 C ATOM 295 C ILE A 18 12.373 8.677 -6.386 1.00 72.14 C ATOM 296 O ILE A 18 13.294 8.711 -5.570 1.00 74.52 O ATOM 297 CB ILE A 18 10.789 6.825 -5.848 1.00 32.11 C ATOM 298 CG1 ILE A 18 11.249 6.158 -7.146 1.00 20.23 C ATOM 299 CG2 ILE A 18 9.343 6.462 -5.543 1.00 50.54 C ATOM 300 CD1 ILE A 18 11.069 4.656 -7.150 1.00 74.10 C ATOM 0 H ILE A 18 9.641 8.297 -7.583 1.00 41.41 H new ATOM 0 HA ILE A 18 10.766 8.795 -4.966 1.00 22.52 H new ATOM 0 HB ILE A 18 11.414 6.461 -5.033 1.00 32.11 H new ATOM 0 HG12 ILE A 18 10.693 6.585 -7.981 1.00 20.23 H new ATOM 0 HG13 ILE A 18 12.301 6.390 -7.311 1.00 20.23 H new ATOM 0 HG21 ILE A 18 9.246 5.378 -5.477 1.00 50.54 H new ATOM 0 HG22 ILE A 18 9.047 6.911 -4.595 1.00 50.54 H new ATOM 0 HG23 ILE A 18 8.698 6.836 -6.338 1.00 50.54 H new ATOM 0 HD11 ILE A 18 11.416 4.251 -8.100 1.00 74.10 H new ATOM 0 HD12 ILE A 18 11.647 4.218 -6.336 1.00 74.10 H new ATOM 0 HD13 ILE A 18 10.014 4.416 -7.016 1.00 74.10 H new ATOM 312 N SER A 19 12.545 8.916 -7.682 1.00 65.14 N ATOM 313 CA SER A 19 13.858 9.235 -8.233 1.00 14.13 C ATOM 314 C SER A 19 14.375 10.557 -7.673 1.00 34.22 C ATOM 315 O SER A 19 15.558 10.873 -7.793 1.00 33.12 O ATOM 316 CB SER A 19 13.790 9.307 -9.759 1.00 61.45 C ATOM 317 OG SER A 19 13.221 10.532 -10.188 1.00 23.30 O ATOM 0 H SER A 19 11.792 8.895 -8.370 1.00 65.14 H new ATOM 0 HA SER A 19 14.548 8.443 -7.944 1.00 14.13 H new ATOM 0 HB2 SER A 19 14.792 9.202 -10.176 1.00 61.45 H new ATOM 0 HB3 SER A 19 13.198 8.475 -10.139 1.00 61.45 H new ATOM 0 HG SER A 19 12.414 10.719 -9.665 1.00 23.30 H new ATOM 323 N GLU A 20 13.478 11.324 -7.061 1.00 0.22 N ATOM 324 CA GLU A 20 13.843 12.612 -6.483 1.00 2.21 C ATOM 325 C GLU A 20 14.373 12.441 -5.062 1.00 34.40 C ATOM 326 O GLU A 20 15.359 13.066 -4.675 1.00 52.25 O ATOM 327 CB GLU A 20 12.638 13.555 -6.480 1.00 30.15 C ATOM 328 CG GLU A 20 12.967 14.966 -6.938 1.00 24.43 C ATOM 329 CD GLU A 20 12.449 16.025 -5.984 1.00 73.35 C ATOM 330 OE1 GLU A 20 13.143 16.319 -4.989 1.00 73.01 O ATOM 331 OE2 GLU A 20 11.348 16.559 -6.235 1.00 1.42 O ATOM 0 H GLU A 20 12.495 11.076 -6.953 1.00 0.22 H new ATOM 0 HA GLU A 20 14.633 13.045 -7.097 1.00 2.21 H new ATOM 0 HB2 GLU A 20 11.864 13.143 -7.127 1.00 30.15 H new ATOM 0 HB3 GLU A 20 12.223 13.597 -5.473 1.00 30.15 H new ATOM 0 HG2 GLU A 20 14.048 15.069 -7.037 1.00 24.43 H new ATOM 0 HG3 GLU A 20 12.539 15.132 -7.927 1.00 24.43 H new ATOM 338 N GLY A 21 13.708 11.588 -4.288 1.00 61.51 N ATOM 339 CA GLY A 21 14.125 11.349 -2.919 1.00 21.13 C ATOM 340 C GLY A 21 15.241 10.328 -2.822 1.00 62.20 C ATOM 341 O GLY A 21 16.123 10.441 -1.970 1.00 13.13 O ATOM 0 H GLY A 21 12.888 11.059 -4.585 1.00 61.51 H new ATOM 0 HA2 GLY A 21 14.456 12.288 -2.474 1.00 21.13 H new ATOM 0 HA3 GLY A 21 13.270 11.004 -2.337 1.00 21.13 H new ATOM 345 N ILE A 22 15.203 9.328 -3.696 1.00 23.31 N ATOM 346 CA ILE A 22 16.219 8.283 -3.705 1.00 22.55 C ATOM 347 C ILE A 22 17.524 8.789 -4.311 1.00 34.32 C ATOM 348 O ILE A 22 18.590 8.221 -4.076 1.00 42.34 O ATOM 349 CB ILE A 22 15.747 7.045 -4.490 1.00 41.05 C ATOM 350 CG1 ILE A 22 16.599 5.827 -4.126 1.00 54.12 C ATOM 351 CG2 ILE A 22 15.809 7.313 -5.987 1.00 33.31 C ATOM 352 CD1 ILE A 22 16.190 4.565 -4.853 1.00 61.01 C ATOM 0 H ILE A 22 14.480 9.219 -4.407 1.00 23.31 H new ATOM 0 HA ILE A 22 16.390 8.001 -2.666 1.00 22.55 H new ATOM 0 HB ILE A 22 14.712 6.834 -4.220 1.00 41.05 H new ATOM 0 HG12 ILE A 22 17.643 6.044 -4.351 1.00 54.12 H new ATOM 0 HG13 ILE A 22 16.533 5.655 -3.052 1.00 54.12 H new ATOM 0 HG21 ILE A 22 15.473 6.429 -6.529 1.00 33.31 H new ATOM 0 HG22 ILE A 22 15.164 8.157 -6.233 1.00 33.31 H new ATOM 0 HG23 ILE A 22 16.835 7.545 -6.273 1.00 33.31 H new ATOM 0 HD11 ILE A 22 16.836 3.743 -4.546 1.00 61.01 H new ATOM 0 HD12 ILE A 22 15.155 4.324 -4.609 1.00 61.01 H new ATOM 0 HD13 ILE A 22 16.283 4.718 -5.928 1.00 61.01 H new ATOM 364 N ALA A 23 17.431 9.861 -5.090 1.00 54.21 N ATOM 365 CA ALA A 23 18.604 10.447 -5.727 1.00 34.20 C ATOM 366 C ALA A 23 19.498 11.137 -4.702 1.00 72.53 C ATOM 367 O ALA A 23 20.724 11.074 -4.793 1.00 43.12 O ATOM 368 CB ALA A 23 18.181 11.430 -6.809 1.00 3.14 C ATOM 0 H ALA A 23 16.555 10.342 -5.295 1.00 54.21 H new ATOM 0 HA ALA A 23 19.178 9.642 -6.187 1.00 34.20 H new ATOM 0 HB1 ALA A 23 19.067 11.860 -7.276 1.00 3.14 H new ATOM 0 HB2 ALA A 23 17.590 10.910 -7.562 1.00 3.14 H new ATOM 0 HB3 ALA A 23 17.583 12.225 -6.364 1.00 3.14 H new ATOM 374 N ILE A 24 18.876 11.794 -3.729 1.00 25.20 N ATOM 375 CA ILE A 24 19.617 12.495 -2.687 1.00 61.43 C ATOM 376 C ILE A 24 19.917 11.572 -1.511 1.00 12.34 C ATOM 377 O ILE A 24 20.898 11.764 -0.793 1.00 61.31 O ATOM 378 CB ILE A 24 18.843 13.725 -2.177 1.00 23.41 C ATOM 379 CG1 ILE A 24 17.576 13.287 -1.439 1.00 41.15 C ATOM 380 CG2 ILE A 24 18.497 14.650 -3.334 1.00 33.22 C ATOM 381 CD1 ILE A 24 16.765 14.442 -0.894 1.00 63.20 C ATOM 0 H ILE A 24 17.862 11.856 -3.640 1.00 25.20 H new ATOM 0 HA ILE A 24 20.555 12.826 -3.134 1.00 61.43 H new ATOM 0 HB ILE A 24 19.477 14.271 -1.478 1.00 23.41 H new ATOM 0 HG12 ILE A 24 16.953 12.704 -2.118 1.00 41.15 H new ATOM 0 HG13 ILE A 24 17.854 12.628 -0.616 1.00 41.15 H new ATOM 0 HG21 ILE A 24 17.950 15.515 -2.958 1.00 33.22 H new ATOM 0 HG22 ILE A 24 19.414 14.984 -3.820 1.00 33.22 H new ATOM 0 HG23 ILE A 24 17.879 14.115 -4.055 1.00 33.22 H new ATOM 0 HD11 ILE A 24 15.882 14.058 -0.384 1.00 63.20 H new ATOM 0 HD12 ILE A 24 17.371 15.012 -0.190 1.00 63.20 H new ATOM 0 HD13 ILE A 24 16.457 15.089 -1.715 1.00 63.20 H new ATOM 393 N ALA A 25 19.065 10.570 -1.320 1.00 23.14 N ATOM 394 CA ALA A 25 19.241 9.615 -0.233 1.00 31.05 C ATOM 395 C ALA A 25 20.444 8.713 -0.483 1.00 63.34 C ATOM 396 O ALA A 25 21.161 8.345 0.448 1.00 32.21 O ATOM 397 CB ALA A 25 17.981 8.781 -0.054 1.00 61.54 C ATOM 0 H ALA A 25 18.246 10.399 -1.904 1.00 23.14 H new ATOM 0 HA ALA A 25 19.426 10.176 0.683 1.00 31.05 H new ATOM 0 HB1 ALA A 25 18.127 8.072 0.761 1.00 61.54 H new ATOM 0 HB2 ALA A 25 17.142 9.436 0.180 1.00 61.54 H new ATOM 0 HB3 ALA A 25 17.771 8.237 -0.975 1.00 61.54 H new ATOM 403 N ILE A 26 20.660 8.359 -1.746 1.00 10.40 N ATOM 404 CA ILE A 26 21.777 7.500 -2.118 1.00 42.41 C ATOM 405 C ILE A 26 23.028 8.321 -2.410 1.00 44.54 C ATOM 406 O ILE A 26 24.149 7.828 -2.287 1.00 71.53 O ATOM 407 CB ILE A 26 21.441 6.642 -3.352 1.00 34.24 C ATOM 408 CG1 ILE A 26 20.219 5.764 -3.071 1.00 51.23 C ATOM 409 CG2 ILE A 26 22.636 5.786 -3.743 1.00 72.22 C ATOM 410 CD1 ILE A 26 20.354 4.921 -1.823 1.00 64.30 C ATOM 0 H ILE A 26 20.076 8.654 -2.528 1.00 10.40 H new ATOM 0 HA ILE A 26 21.966 6.843 -1.269 1.00 42.41 H new ATOM 0 HB ILE A 26 21.206 7.305 -4.185 1.00 34.24 H new ATOM 0 HG12 ILE A 26 19.339 6.400 -2.976 1.00 51.23 H new ATOM 0 HG13 ILE A 26 20.048 5.109 -3.925 1.00 51.23 H new ATOM 0 HG21 ILE A 26 22.383 5.185 -4.617 1.00 72.22 H new ATOM 0 HG22 ILE A 26 23.483 6.430 -3.978 1.00 72.22 H new ATOM 0 HG23 ILE A 26 22.899 5.128 -2.914 1.00 72.22 H new ATOM 0 HD11 ILE A 26 19.451 4.325 -1.687 1.00 64.30 H new ATOM 0 HD12 ILE A 26 21.214 4.259 -1.922 1.00 64.30 H new ATOM 0 HD13 ILE A 26 20.494 5.570 -0.959 1.00 64.30 H new ATOM 422 N GLN A 27 22.829 9.578 -2.796 1.00 74.41 N ATOM 423 CA GLN A 27 23.942 10.468 -3.105 1.00 35.34 C ATOM 424 C GLN A 27 24.851 10.642 -1.893 1.00 0.22 C ATOM 425 O GLN A 27 26.023 10.992 -2.029 1.00 33.33 O ATOM 426 CB GLN A 27 23.420 11.830 -3.566 1.00 20.30 C ATOM 427 CG GLN A 27 24.516 12.861 -3.777 1.00 4.31 C ATOM 428 CD GLN A 27 23.976 14.203 -4.232 1.00 30.33 C ATOM 429 OE1 GLN A 27 23.064 14.758 -3.618 1.00 61.12 O ATOM 430 NE2 GLN A 27 24.537 14.732 -5.313 1.00 20.52 N ATOM 0 H GLN A 27 21.908 10.002 -2.902 1.00 74.41 H new ATOM 0 HA GLN A 27 24.523 10.018 -3.910 1.00 35.34 H new ATOM 0 HB2 GLN A 27 22.869 11.702 -4.497 1.00 20.30 H new ATOM 0 HB3 GLN A 27 22.714 12.208 -2.827 1.00 20.30 H new ATOM 0 HG2 GLN A 27 25.069 12.993 -2.847 1.00 4.31 H new ATOM 0 HG3 GLN A 27 25.223 12.488 -4.518 1.00 4.31 H new ATOM 0 HE21 GLN A 27 25.290 14.237 -5.791 1.00 20.52 H new ATOM 0 HE22 GLN A 27 24.215 15.633 -5.666 1.00 20.52 H new ATOM 439 N GLY A 28 24.302 10.396 -0.707 1.00 5.43 N ATOM 440 CA GLY A 28 25.079 10.532 0.512 1.00 54.30 C ATOM 441 C GLY A 28 24.918 9.342 1.437 1.00 2.42 C ATOM 442 O GLY A 28 25.145 9.449 2.642 1.00 71.33 O ATOM 0 H GLY A 28 23.334 10.105 -0.568 1.00 5.43 H new ATOM 0 HA2 GLY A 28 26.132 10.650 0.257 1.00 54.30 H new ATOM 0 HA3 GLY A 28 24.774 11.439 1.035 1.00 54.30 H new ATOM 446 N GLY A 29 24.524 8.205 0.873 1.00 30.30 N ATOM 447 CA GLY A 29 24.338 7.007 1.671 1.00 62.44 C ATOM 448 C GLY A 29 25.653 6.394 2.112 1.00 13.42 C ATOM 449 O GLY A 29 26.041 6.479 3.278 1.00 71.25 O ATOM 0 H GLY A 29 24.330 8.092 -0.122 1.00 30.30 H new ATOM 0 HA2 GLY A 29 23.741 7.249 2.550 1.00 62.44 H new ATOM 0 HA3 GLY A 29 23.774 6.274 1.094 1.00 62.44 H new ATOM 453 N PRO A 30 26.361 5.759 1.167 1.00 42.31 N ATOM 454 CA PRO A 30 27.650 5.117 1.441 1.00 30.24 C ATOM 455 C PRO A 30 28.754 6.130 1.727 1.00 74.25 C ATOM 456 O PRO A 30 29.768 5.800 2.342 1.00 52.15 O ATOM 457 CB PRO A 30 27.947 4.352 0.149 1.00 22.34 C ATOM 458 CG PRO A 30 27.199 5.088 -0.908 1.00 34.24 C ATOM 459 CD PRO A 30 25.959 5.620 -0.243 1.00 21.22 C ATOM 0 HA PRO A 30 27.610 4.484 2.327 1.00 30.24 H new ATOM 0 HB2 PRO A 30 29.016 4.333 -0.063 1.00 22.34 H new ATOM 0 HB3 PRO A 30 27.617 3.315 0.218 1.00 22.34 H new ATOM 0 HG2 PRO A 30 27.800 5.899 -1.319 1.00 34.24 H new ATOM 0 HG3 PRO A 30 26.945 4.428 -1.737 1.00 34.24 H new ATOM 0 HD2 PRO A 30 25.653 6.575 -0.670 1.00 21.22 H new ATOM 0 HD3 PRO A 30 25.118 4.936 -0.355 1.00 21.22 H new ATOM 467 N ARG A 31 28.549 7.363 1.276 1.00 0.32 N ATOM 468 CA ARG A 31 29.528 8.424 1.483 1.00 54.13 C ATOM 469 C ARG A 31 30.861 8.068 0.833 1.00 62.44 C ATOM 470 O ARG A 31 31.922 8.477 1.305 1.00 50.15 O ATOM 471 CB ARG A 31 29.729 8.678 2.978 1.00 75.31 C ATOM 472 CG ARG A 31 28.428 8.823 3.751 1.00 21.02 C ATOM 473 CD ARG A 31 28.676 9.302 5.173 1.00 30.31 C ATOM 474 NE ARG A 31 28.953 10.735 5.228 1.00 63.53 N ATOM 475 CZ ARG A 31 28.023 11.670 5.070 1.00 21.30 C ATOM 476 NH1 ARG A 31 26.762 11.325 4.850 1.00 61.54 N ATOM 477 NH2 ARG A 31 28.354 12.953 5.133 1.00 14.23 N ATOM 0 H ARG A 31 27.715 7.652 0.765 1.00 0.32 H new ATOM 0 HA ARG A 31 29.146 9.332 1.016 1.00 54.13 H new ATOM 0 HB2 ARG A 31 30.305 7.856 3.403 1.00 75.31 H new ATOM 0 HB3 ARG A 31 30.322 9.583 3.108 1.00 75.31 H new ATOM 0 HG2 ARG A 31 27.775 9.528 3.237 1.00 21.02 H new ATOM 0 HG3 ARG A 31 27.908 7.865 3.774 1.00 21.02 H new ATOM 0 HD2 ARG A 31 27.805 9.077 5.788 1.00 30.31 H new ATOM 0 HD3 ARG A 31 29.516 8.754 5.599 1.00 30.31 H new ATOM 0 HE ARG A 31 29.913 11.034 5.397 1.00 63.53 H new ATOM 0 HH11 ARG A 31 26.504 10.339 4.802 1.00 61.54 H new ATOM 0 HH12 ARG A 31 26.050 12.045 4.729 1.00 61.54 H new ATOM 0 HH21 ARG A 31 29.323 13.222 5.303 1.00 14.23 H new ATOM 0 HH22 ARG A 31 27.639 13.671 5.012 1.00 14.23 H new TER 491 ARG A 31