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+ 154:sc= -0.224 (180deg=-1.96) USER MOD Set 1.2: A 19 SER OG : rot -140:sc= -0.437 USER MOD Single : A 1 SER N :NH3+ -143:sc= 0.156 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.074 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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= -0.0503 K(o=-0.05,f=-0.94) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.802 -2.012 -10.355 1.00 43.25 N ATOM 2 CA SER A 1 -7.372 -2.292 -10.423 1.00 73.34 C ATOM 3 C SER A 1 -7.064 -3.678 -9.866 1.00 24.51 C ATOM 4 O SER A 1 -7.618 -4.086 -8.845 1.00 72.55 O ATOM 5 CB SER A 1 -6.586 -1.232 -9.650 1.00 22.21 C ATOM 6 OG SER A 1 -7.242 -0.892 -8.441 1.00 1.41 O ATOM 0 H1 SER A 1 -9.091 -1.473 -11.196 1.00 43.25 H new ATOM 0 H2 SER A 1 -9.330 -2.907 -10.319 1.00 43.25 H new ATOM 0 H3 SER A 1 -9.007 -1.455 -9.501 1.00 43.25 H new ATOM 0 HA SER A 1 -7.070 -2.265 -11.470 1.00 73.34 H new ATOM 0 HB2 SER A 1 -5.585 -1.604 -9.432 1.00 22.21 H new ATOM 0 HB3 SER A 1 -6.468 -0.341 -10.266 1.00 22.21 H new ATOM 0 HG SER A 1 -6.719 -0.214 -7.964 1.00 1.41 H new ATOM 12 N TRP A 2 -6.175 -4.397 -10.543 1.00 54.22 N ATOM 13 CA TRP A 2 -5.792 -5.738 -10.116 1.00 51.24 C ATOM 14 C TRP A 2 -4.560 -6.219 -10.875 1.00 30.14 C ATOM 15 O TRP A 2 -4.548 -6.248 -12.106 1.00 55.50 O ATOM 16 CB TRP A 2 -6.951 -6.714 -10.329 1.00 44.41 C ATOM 17 CG TRP A 2 -6.769 -8.017 -9.612 1.00 23.11 C ATOM 18 CD1 TRP A 2 -6.353 -8.192 -8.323 1.00 32.12 C ATOM 19 CD2 TRP A 2 -6.995 -9.327 -10.144 1.00 45.22 C ATOM 20 NE1 TRP A 2 -6.307 -9.532 -8.022 1.00 32.04 N ATOM 21 CE2 TRP A 2 -6.697 -10.249 -9.122 1.00 23.02 C ATOM 22 CE3 TRP A 2 -7.421 -9.810 -11.384 1.00 32.41 C ATOM 23 CZ2 TRP A 2 -6.811 -11.625 -9.304 1.00 15.41 C ATOM 24 CZ3 TRP A 2 -7.534 -11.176 -11.563 1.00 52.11 C ATOM 25 CH2 TRP A 2 -7.231 -12.070 -10.528 1.00 33.22 C ATOM 0 H TRP A 2 -5.706 -4.074 -11.389 1.00 54.22 H new ATOM 0 HA TRP A 2 -5.550 -5.699 -9.054 1.00 51.24 H new ATOM 0 HB2 TRP A 2 -7.876 -6.248 -9.991 1.00 44.41 H new ATOM 0 HB3 TRP A 2 -7.063 -6.907 -11.396 1.00 44.41 H new ATOM 0 HD1 TRP A 2 -6.098 -7.395 -7.641 1.00 32.12 H new ATOM 0 HE1 TRP A 2 -6.028 -9.929 -7.125 1.00 32.04 H new ATOM 0 HE3 TRP A 2 -7.658 -9.129 -12.188 1.00 32.41 H new ATOM 0 HZ2 TRP A 2 -6.576 -12.316 -8.508 1.00 15.41 H new ATOM 0 HZ3 TRP A 2 -7.862 -11.561 -12.517 1.00 52.11 H new ATOM 0 HH2 TRP A 2 -7.331 -13.132 -10.699 1.00 33.22 H new ATOM 36 N LEU A 3 -3.525 -6.597 -10.133 1.00 45.22 N ATOM 37 CA LEU A 3 -2.286 -7.078 -10.737 1.00 14.35 C ATOM 38 C LEU A 3 -1.510 -7.956 -9.760 1.00 52.23 C ATOM 39 O LEU A 3 -1.847 -8.036 -8.579 1.00 73.32 O ATOM 40 CB LEU A 3 -1.420 -5.898 -11.179 1.00 5.51 C ATOM 41 CG LEU A 3 -1.075 -4.875 -10.096 1.00 10.43 C ATOM 42 CD1 LEU A 3 0.351 -4.375 -10.268 1.00 11.32 C ATOM 43 CD2 LEU A 3 -2.057 -3.713 -10.128 1.00 11.42 C ATOM 0 H LEU A 3 -3.518 -6.580 -9.113 1.00 45.22 H new ATOM 0 HA LEU A 3 -2.544 -7.678 -11.610 1.00 14.35 H new ATOM 0 HB2 LEU A 3 -0.490 -6.290 -11.590 1.00 5.51 H new ATOM 0 HB3 LEU A 3 -1.933 -5.380 -11.989 1.00 5.51 H new ATOM 0 HG LEU A 3 -1.152 -5.363 -9.125 1.00 10.43 H new ATOM 0 HD11 LEU A 3 0.578 -3.648 -9.488 1.00 11.32 H new ATOM 0 HD12 LEU A 3 1.042 -5.214 -10.194 1.00 11.32 H new ATOM 0 HD13 LEU A 3 0.456 -3.904 -11.245 1.00 11.32 H new ATOM 0 HD21 LEU A 3 -1.796 -2.995 -9.351 1.00 11.42 H new ATOM 0 HD22 LEU A 3 -2.012 -3.226 -11.102 1.00 11.42 H new ATOM 0 HD23 LEU A 3 -3.067 -4.085 -9.954 1.00 11.42 H new ATOM 55 N SER A 4 -0.468 -8.611 -10.262 1.00 1.13 N ATOM 56 CA SER A 4 0.356 -9.485 -9.434 1.00 52.53 C ATOM 57 C SER A 4 1.831 -9.115 -9.556 1.00 21.14 C ATOM 58 O SER A 4 2.428 -8.578 -8.622 1.00 70.21 O ATOM 59 CB SER A 4 0.150 -10.946 -9.836 1.00 73.14 C ATOM 60 OG SER A 4 -1.217 -11.311 -9.750 1.00 41.00 O ATOM 0 H SER A 4 -0.174 -8.553 -11.237 1.00 1.13 H new ATOM 0 HA SER A 4 0.051 -9.355 -8.396 1.00 52.53 H new ATOM 0 HB2 SER A 4 0.507 -11.100 -10.854 1.00 73.14 H new ATOM 0 HB3 SER A 4 0.743 -11.592 -9.189 1.00 73.14 H new ATOM 0 HG SER A 4 -1.322 -12.249 -10.014 1.00 41.00 H new ATOM 66 N LYS A 5 2.414 -9.407 -10.713 1.00 42.33 N ATOM 67 CA LYS A 5 3.819 -9.105 -10.960 1.00 63.32 C ATOM 68 C LYS A 5 4.009 -8.490 -12.343 1.00 12.41 C ATOM 69 O LYS A 5 5.022 -8.720 -13.004 1.00 21.44 O ATOM 70 CB LYS A 5 4.664 -10.375 -10.836 1.00 21.33 C ATOM 71 CG LYS A 5 4.206 -11.502 -11.746 1.00 24.04 C ATOM 72 CD LYS A 5 3.622 -12.658 -10.951 1.00 42.00 C ATOM 73 CE LYS A 5 4.675 -13.321 -10.076 1.00 13.13 C ATOM 74 NZ LYS A 5 4.966 -14.713 -10.517 1.00 4.12 N ATOM 0 H LYS A 5 1.935 -9.853 -11.495 1.00 42.33 H new ATOM 0 HA LYS A 5 4.146 -8.383 -10.212 1.00 63.32 H new ATOM 0 HB2 LYS A 5 5.702 -10.134 -11.064 1.00 21.33 H new ATOM 0 HB3 LYS A 5 4.637 -10.720 -9.802 1.00 21.33 H new ATOM 0 HG2 LYS A 5 3.459 -11.126 -12.445 1.00 24.04 H new ATOM 0 HG3 LYS A 5 5.048 -11.856 -12.340 1.00 24.04 H new ATOM 0 HD2 LYS A 5 2.805 -12.296 -10.327 1.00 42.00 H new ATOM 0 HD3 LYS A 5 3.199 -13.394 -11.635 1.00 42.00 H new ATOM 0 HE2 LYS A 5 5.592 -12.732 -10.102 1.00 13.13 H new ATOM 0 HE3 LYS A 5 4.333 -13.332 -9.041 1.00 13.13 H new ATOM 0 HZ1 LYS A 5 5.688 -15.130 -9.896 1.00 4.12 H new ATOM 0 HZ2 LYS A 5 4.097 -15.282 -10.468 1.00 4.12 H new ATOM 0 HZ3 LYS A 5 5.317 -14.701 -11.496 1.00 4.12 H new ATOM 88 N THR A 6 3.028 -7.703 -12.775 1.00 72.32 N ATOM 89 CA THR A 6 3.087 -7.054 -14.079 1.00 31.13 C ATOM 90 C THR A 6 3.447 -5.579 -13.943 1.00 33.05 C ATOM 91 O THR A 6 2.830 -4.719 -14.571 1.00 61.52 O ATOM 92 CB THR A 6 1.747 -7.177 -14.829 1.00 1.13 C ATOM 93 OG1 THR A 6 1.043 -8.343 -14.386 1.00 41.34 O ATOM 94 CG2 THR A 6 1.973 -7.254 -16.331 1.00 61.31 C ATOM 0 H THR A 6 2.183 -7.500 -12.241 1.00 72.32 H new ATOM 0 HA THR A 6 3.863 -7.563 -14.651 1.00 31.13 H new ATOM 0 HB THR A 6 1.152 -6.290 -14.613 1.00 1.13 H new ATOM 0 HG1 THR A 6 0.192 -8.413 -14.866 1.00 41.34 H new ATOM 0 HG21 THR A 6 1.013 -7.340 -16.839 1.00 61.31 H new ATOM 0 HG22 THR A 6 2.483 -6.352 -16.669 1.00 61.31 H new ATOM 0 HG23 THR A 6 2.586 -8.125 -16.563 1.00 61.31 H new ATOM 102 N ALA A 7 4.449 -5.293 -13.118 1.00 11.11 N ATOM 103 CA ALA A 7 4.892 -3.921 -12.902 1.00 24.33 C ATOM 104 C ALA A 7 6.319 -3.721 -13.401 1.00 4.34 C ATOM 105 O ALA A 7 6.957 -2.711 -13.102 1.00 14.53 O ATOM 106 CB ALA A 7 4.791 -3.560 -11.427 1.00 60.12 C ATOM 0 H ALA A 7 4.969 -5.993 -12.589 1.00 11.11 H new ATOM 0 HA ALA A 7 4.239 -3.260 -13.472 1.00 24.33 H new ATOM 0 HB1 ALA A 7 5.125 -2.533 -11.280 1.00 60.12 H new ATOM 0 HB2 ALA A 7 3.756 -3.655 -11.099 1.00 60.12 H new ATOM 0 HB3 ALA A 7 5.420 -4.233 -10.844 1.00 60.12 H new ATOM 112 N LYS A 8 6.817 -4.689 -14.162 1.00 73.40 N ATOM 113 CA LYS A 8 8.169 -4.620 -14.704 1.00 13.15 C ATOM 114 C LYS A 8 8.369 -3.337 -15.504 1.00 11.22 C ATOM 115 O LYS A 8 9.493 -2.862 -15.664 1.00 45.04 O ATOM 116 CB LYS A 8 8.448 -5.835 -15.590 1.00 62.42 C ATOM 117 CG LYS A 8 8.493 -7.148 -14.827 1.00 14.21 C ATOM 118 CD LYS A 8 9.913 -7.675 -14.706 1.00 13.45 C ATOM 119 CE LYS A 8 10.027 -8.722 -13.609 1.00 32.14 C ATOM 120 NZ LYS A 8 11.441 -8.942 -13.197 1.00 72.51 N ATOM 0 H LYS A 8 6.304 -5.532 -14.418 1.00 73.40 H new ATOM 0 HA LYS A 8 8.869 -4.619 -13.869 1.00 13.15 H new ATOM 0 HB2 LYS A 8 7.678 -5.898 -16.359 1.00 62.42 H new ATOM 0 HB3 LYS A 8 9.399 -5.690 -16.102 1.00 62.42 H new ATOM 0 HG2 LYS A 8 8.071 -7.006 -13.832 1.00 14.21 H new ATOM 0 HG3 LYS A 8 7.872 -7.886 -15.335 1.00 14.21 H new ATOM 0 HD2 LYS A 8 10.224 -8.107 -15.657 1.00 13.45 H new ATOM 0 HD3 LYS A 8 10.592 -6.849 -14.494 1.00 13.45 H new ATOM 0 HE2 LYS A 8 9.442 -8.408 -12.745 1.00 32.14 H new ATOM 0 HE3 LYS A 8 9.600 -9.662 -13.958 1.00 32.14 H new ATOM 0 HZ1 LYS A 8 11.476 -9.662 -12.448 1.00 72.51 H new ATOM 0 HZ2 LYS A 8 11.995 -9.266 -14.015 1.00 72.51 H new ATOM 0 HZ3 LYS A 8 11.841 -8.051 -12.840 1.00 72.51 H new ATOM 134 N LYS A 9 7.271 -2.779 -16.003 1.00 2.11 N ATOM 135 CA LYS A 9 7.325 -1.549 -16.784 1.00 51.03 C ATOM 136 C LYS A 9 5.950 -0.894 -16.864 1.00 35.33 C ATOM 137 O LYS A 9 5.564 -0.359 -17.904 1.00 65.22 O ATOM 138 CB LYS A 9 7.846 -1.838 -18.194 1.00 31.32 C ATOM 139 CG LYS A 9 7.056 -2.909 -18.926 1.00 61.04 C ATOM 140 CD LYS A 9 6.158 -2.307 -19.994 1.00 63.13 C ATOM 141 CE LYS A 9 5.837 -3.316 -21.086 1.00 65.04 C ATOM 142 NZ LYS A 9 4.734 -4.233 -20.687 1.00 61.15 N ATOM 0 H LYS A 9 6.333 -3.159 -15.880 1.00 2.11 H new ATOM 0 HA LYS A 9 8.007 -0.861 -16.284 1.00 51.03 H new ATOM 0 HB2 LYS A 9 7.821 -0.918 -18.777 1.00 31.32 H new ATOM 0 HB3 LYS A 9 8.889 -2.147 -18.131 1.00 31.32 H new ATOM 0 HG2 LYS A 9 7.743 -3.619 -19.385 1.00 61.04 H new ATOM 0 HG3 LYS A 9 6.450 -3.467 -18.212 1.00 61.04 H new ATOM 0 HD2 LYS A 9 5.232 -1.957 -19.537 1.00 63.13 H new ATOM 0 HD3 LYS A 9 6.646 -1.437 -20.433 1.00 63.13 H new ATOM 0 HE2 LYS A 9 5.558 -2.788 -21.998 1.00 65.04 H new ATOM 0 HE3 LYS A 9 6.729 -3.899 -21.315 1.00 65.04 H new ATOM 0 HZ1 LYS A 9 4.545 -4.905 -21.458 1.00 61.15 H new ATOM 0 HZ2 LYS A 9 5.010 -4.756 -19.831 1.00 61.15 H new ATOM 0 HZ3 LYS A 9 3.875 -3.679 -20.493 1.00 61.15 H new ATOM 156 N LEU A 10 5.214 -0.939 -15.759 1.00 15.13 N ATOM 157 CA LEU A 10 3.881 -0.348 -15.703 1.00 32.43 C ATOM 158 C LEU A 10 3.732 0.544 -14.475 1.00 34.13 C ATOM 159 O LEU A 10 3.325 1.700 -14.582 1.00 51.32 O ATOM 160 CB LEU A 10 2.816 -1.446 -15.682 1.00 74.01 C ATOM 161 CG LEU A 10 1.468 -1.062 -15.069 1.00 63.41 C ATOM 162 CD1 LEU A 10 0.325 -1.550 -15.945 1.00 71.51 C ATOM 163 CD2 LEU A 10 1.343 -1.627 -13.662 1.00 14.15 C ATOM 0 H LEU A 10 5.517 -1.378 -14.890 1.00 15.13 H new ATOM 0 HA LEU A 10 3.745 0.266 -16.593 1.00 32.43 H new ATOM 0 HB2 LEU A 10 2.645 -1.779 -16.706 1.00 74.01 H new ATOM 0 HB3 LEU A 10 3.213 -2.299 -15.132 1.00 74.01 H new ATOM 0 HG LEU A 10 1.414 0.025 -15.009 1.00 63.41 H new ATOM 0 HD11 LEU A 10 -0.626 -1.268 -15.493 1.00 71.51 H new ATOM 0 HD12 LEU A 10 0.405 -1.098 -16.933 1.00 71.51 H new ATOM 0 HD13 LEU A 10 0.375 -2.635 -16.037 1.00 71.51 H new ATOM 0 HD21 LEU A 10 0.378 -1.344 -13.241 1.00 14.15 H new ATOM 0 HD22 LEU A 10 1.419 -2.714 -13.698 1.00 14.15 H new ATOM 0 HD23 LEU A 10 2.142 -1.228 -13.037 1.00 14.15 H new ATOM 175 N GLU A 11 4.066 -0.001 -13.309 1.00 73.32 N ATOM 176 CA GLU A 11 3.970 0.747 -12.061 1.00 71.12 C ATOM 177 C GLU A 11 2.536 1.202 -11.809 1.00 15.33 C ATOM 178 O GLU A 11 1.673 1.084 -12.678 1.00 64.42 O ATOM 179 CB GLU A 11 4.903 1.959 -12.094 1.00 62.04 C ATOM 180 CG GLU A 11 6.301 1.665 -11.577 1.00 2.12 C ATOM 181 CD GLU A 11 7.385 2.122 -12.534 1.00 24.55 C ATOM 182 OE1 GLU A 11 7.201 3.172 -13.183 1.00 32.01 O ATOM 183 OE2 GLU A 11 8.419 1.428 -12.632 1.00 61.54 O ATOM 0 H GLU A 11 4.405 -0.957 -13.203 1.00 73.32 H new ATOM 0 HA GLU A 11 4.272 0.087 -11.247 1.00 71.12 H new ATOM 0 HB2 GLU A 11 4.973 2.325 -13.118 1.00 62.04 H new ATOM 0 HB3 GLU A 11 4.465 2.760 -11.498 1.00 62.04 H new ATOM 0 HG2 GLU A 11 6.440 2.158 -10.615 1.00 2.12 H new ATOM 0 HG3 GLU A 11 6.402 0.594 -11.404 1.00 2.12 H new ATOM 190 N ASN A 12 2.289 1.724 -10.611 1.00 74.43 N ATOM 191 CA ASN A 12 0.959 2.196 -10.243 1.00 11.02 C ATOM 192 C ASN A 12 1.010 3.643 -9.761 1.00 72.31 C ATOM 193 O ASN A 12 0.440 4.537 -10.387 1.00 62.40 O ATOM 194 CB ASN A 12 0.362 1.304 -9.152 1.00 42.31 C ATOM 195 CG ASN A 12 -0.995 1.793 -8.684 1.00 2.23 C ATOM 196 OD1 ASN A 12 -1.703 2.487 -9.414 1.00 2.24 O ATOM 197 ND2 ASN A 12 -1.363 1.432 -7.460 1.00 54.50 N ATOM 0 H ASN A 12 2.992 1.831 -9.880 1.00 74.43 H new ATOM 0 HA ASN A 12 0.326 2.148 -11.129 1.00 11.02 H new ATOM 0 HB2 ASN A 12 0.268 0.286 -9.530 1.00 42.31 H new ATOM 0 HB3 ASN A 12 1.044 1.267 -8.303 1.00 42.31 H new ATOM 0 HD21 ASN A 12 -2.265 1.731 -7.090 1.00 54.50 H new ATOM 0 HD22 ASN A 12 -0.743 0.856 -6.890 1.00 54.50 H new ATOM 204 N SER A 13 1.696 3.865 -8.645 1.00 5.30 N ATOM 205 CA SER A 13 1.820 5.203 -8.077 1.00 75.30 C ATOM 206 C SER A 13 2.640 5.173 -6.791 1.00 43.52 C ATOM 207 O SER A 13 3.352 6.126 -6.475 1.00 0.05 O ATOM 208 CB SER A 13 0.435 5.791 -7.798 1.00 70.24 C ATOM 209 OG SER A 13 -0.445 4.805 -7.287 1.00 24.52 O ATOM 0 H SER A 13 2.175 3.136 -8.116 1.00 5.30 H new ATOM 0 HA SER A 13 2.336 5.833 -8.802 1.00 75.30 H new ATOM 0 HB2 SER A 13 0.522 6.610 -7.084 1.00 70.24 H new ATOM 0 HB3 SER A 13 0.023 6.210 -8.716 1.00 70.24 H new ATOM 0 HG SER A 13 -1.322 5.207 -7.116 1.00 24.52 H new ATOM 215 N ALA A 14 2.535 4.072 -6.054 1.00 51.54 N ATOM 216 CA ALA A 14 3.268 3.917 -4.804 1.00 70.12 C ATOM 217 C ALA A 14 4.774 3.922 -5.046 1.00 75.04 C ATOM 218 O ALA A 14 5.563 4.073 -4.113 1.00 54.25 O ATOM 219 CB ALA A 14 2.849 2.634 -4.103 1.00 34.53 C ATOM 0 H ALA A 14 1.949 3.274 -6.301 1.00 51.54 H new ATOM 0 HA ALA A 14 3.027 4.765 -4.163 1.00 70.12 H new ATOM 0 HB1 ALA A 14 3.404 2.531 -3.171 1.00 34.53 H new ATOM 0 HB2 ALA A 14 1.781 2.669 -3.887 1.00 34.53 H new ATOM 0 HB3 ALA A 14 3.061 1.781 -4.748 1.00 34.53 H new ATOM 225 N LYS A 15 5.166 3.755 -6.305 1.00 2.03 N ATOM 226 CA LYS A 15 6.578 3.741 -6.671 1.00 35.22 C ATOM 227 C LYS A 15 7.080 5.152 -6.957 1.00 55.43 C ATOM 228 O LYS A 15 8.273 5.434 -6.842 1.00 74.41 O ATOM 229 CB LYS A 15 6.799 2.851 -7.896 1.00 32.10 C ATOM 230 CG LYS A 15 8.150 3.054 -8.559 1.00 22.30 C ATOM 231 CD LYS A 15 8.054 4.002 -9.742 1.00 41.12 C ATOM 232 CE LYS A 15 8.993 5.188 -9.584 1.00 1.13 C ATOM 233 NZ LYS A 15 9.462 5.704 -10.899 1.00 64.25 N ATOM 0 H LYS A 15 4.526 3.627 -7.089 1.00 2.03 H new ATOM 0 HA LYS A 15 7.142 3.338 -5.830 1.00 35.22 H new ATOM 0 HB2 LYS A 15 6.703 1.807 -7.598 1.00 32.10 H new ATOM 0 HB3 LYS A 15 6.013 3.048 -8.625 1.00 32.10 H new ATOM 0 HG2 LYS A 15 8.858 3.450 -7.831 1.00 22.30 H new ATOM 0 HG3 LYS A 15 8.541 2.093 -8.893 1.00 22.30 H new ATOM 0 HD2 LYS A 15 8.295 3.466 -10.660 1.00 41.12 H new ATOM 0 HD3 LYS A 15 7.029 4.359 -9.841 1.00 41.12 H new ATOM 0 HE2 LYS A 15 8.483 5.985 -9.042 1.00 1.13 H new ATOM 0 HE3 LYS A 15 9.853 4.893 -8.982 1.00 1.13 H new ATOM 0 HZ1 LYS A 15 9.710 6.710 -10.809 1.00 64.25 H new ATOM 0 HZ2 LYS A 15 10.299 5.167 -11.204 1.00 64.25 H new ATOM 0 HZ3 LYS A 15 8.705 5.596 -11.604 1.00 64.25 H new ATOM 247 N LYS A 16 6.161 6.038 -7.330 1.00 25.31 N ATOM 248 CA LYS A 16 6.510 7.421 -7.630 1.00 54.33 C ATOM 249 C LYS A 16 6.783 8.204 -6.350 1.00 22.21 C ATOM 250 O LYS A 16 7.641 9.087 -6.322 1.00 71.41 O ATOM 251 CB LYS A 16 5.383 8.092 -8.420 1.00 4.32 C ATOM 252 CG LYS A 16 5.477 7.872 -9.920 1.00 31.33 C ATOM 253 CD LYS A 16 6.680 8.584 -10.514 1.00 42.12 C ATOM 254 CE LYS A 16 7.232 7.836 -11.718 1.00 53.45 C ATOM 255 NZ LYS A 16 6.642 8.329 -12.994 1.00 64.34 N ATOM 0 H LYS A 16 5.169 5.822 -7.431 1.00 25.31 H new ATOM 0 HA LYS A 16 7.418 7.418 -8.233 1.00 54.33 H new ATOM 0 HB2 LYS A 16 4.425 7.712 -8.065 1.00 4.32 H new ATOM 0 HB3 LYS A 16 5.396 9.163 -8.217 1.00 4.32 H new ATOM 0 HG2 LYS A 16 5.546 6.804 -10.128 1.00 31.33 H new ATOM 0 HG3 LYS A 16 4.567 8.232 -10.399 1.00 31.33 H new ATOM 0 HD2 LYS A 16 6.397 9.594 -10.810 1.00 42.12 H new ATOM 0 HD3 LYS A 16 7.458 8.681 -9.756 1.00 42.12 H new ATOM 0 HE2 LYS A 16 8.316 7.950 -11.751 1.00 53.45 H new ATOM 0 HE3 LYS A 16 7.026 6.771 -11.610 1.00 53.45 H new ATOM 0 HZ1 LYS A 16 7.043 7.795 -13.791 1.00 64.34 H new ATOM 0 HZ2 LYS A 16 5.611 8.198 -12.973 1.00 64.34 H new ATOM 0 HZ3 LYS A 16 6.860 9.339 -13.110 1.00 64.34 H new ATOM 269 N ARG A 17 6.050 7.873 -5.292 1.00 1.43 N ATOM 270 CA ARG A 17 6.214 8.545 -4.008 1.00 45.34 C ATOM 271 C ARG A 17 7.534 8.149 -3.353 1.00 1.45 C ATOM 272 O ARG A 17 8.152 8.948 -2.648 1.00 23.12 O ATOM 273 CB ARG A 17 5.048 8.206 -3.078 1.00 44.30 C ATOM 274 CG ARG A 17 5.136 6.814 -2.475 1.00 14.04 C ATOM 275 CD ARG A 17 3.756 6.249 -2.176 1.00 73.22 C ATOM 276 NE ARG A 17 3.279 6.638 -0.852 1.00 4.33 N ATOM 277 CZ ARG A 17 2.102 6.273 -0.358 1.00 14.54 C ATOM 278 NH1 ARG A 17 1.285 5.514 -1.074 1.00 72.05 N ATOM 279 NH2 ARG A 17 1.739 6.668 0.856 1.00 10.12 N ATOM 0 H ARG A 17 5.337 7.144 -5.298 1.00 1.43 H new ATOM 0 HA ARG A 17 6.225 9.620 -4.187 1.00 45.34 H new ATOM 0 HB2 ARG A 17 5.011 8.940 -2.273 1.00 44.30 H new ATOM 0 HB3 ARG A 17 4.114 8.294 -3.633 1.00 44.30 H new ATOM 0 HG2 ARG A 17 5.661 6.151 -3.163 1.00 14.04 H new ATOM 0 HG3 ARG A 17 5.722 6.850 -1.557 1.00 14.04 H new ATOM 0 HD2 ARG A 17 3.051 6.596 -2.931 1.00 73.22 H new ATOM 0 HD3 ARG A 17 3.787 5.162 -2.245 1.00 73.22 H new ATOM 0 HE ARG A 17 3.883 7.223 -0.275 1.00 4.33 H new ATOM 0 HH11 ARG A 17 1.560 5.208 -2.008 1.00 72.05 H new ATOM 0 HH12 ARG A 17 0.381 5.235 -0.691 1.00 72.05 H new ATOM 0 HH21 ARG A 17 2.365 7.253 1.410 1.00 10.12 H new ATOM 0 HH22 ARG A 17 0.834 6.387 1.235 1.00 10.12 H new ATOM 293 N ILE A 18 7.959 6.913 -3.589 1.00 33.20 N ATOM 294 CA ILE A 18 9.205 6.412 -3.022 1.00 35.12 C ATOM 295 C ILE A 18 10.398 6.798 -3.889 1.00 51.10 C ATOM 296 O ILE A 18 11.529 6.869 -3.410 1.00 4.32 O ATOM 297 CB ILE A 18 9.175 4.880 -2.862 1.00 53.31 C ATOM 298 CG1 ILE A 18 9.246 4.201 -4.231 1.00 54.44 C ATOM 299 CG2 ILE A 18 7.921 4.450 -2.116 1.00 32.03 C ATOM 300 CD1 ILE A 18 9.280 2.691 -4.156 1.00 5.10 C ATOM 0 H ILE A 18 7.459 6.240 -4.169 1.00 33.20 H new ATOM 0 HA ILE A 18 9.311 6.870 -2.038 1.00 35.12 H new ATOM 0 HB ILE A 18 10.044 4.573 -2.280 1.00 53.31 H new ATOM 0 HG12 ILE A 18 8.385 4.508 -4.825 1.00 54.44 H new ATOM 0 HG13 ILE A 18 10.135 4.551 -4.755 1.00 54.44 H new ATOM 0 HG21 ILE A 18 7.914 3.365 -2.011 1.00 32.03 H new ATOM 0 HG22 ILE A 18 7.909 4.910 -1.128 1.00 32.03 H new ATOM 0 HG23 ILE A 18 7.039 4.766 -2.674 1.00 32.03 H new ATOM 0 HD11 ILE A 18 9.330 2.278 -5.163 1.00 5.10 H new ATOM 0 HD12 ILE A 18 10.156 2.374 -3.590 1.00 5.10 H new ATOM 0 HD13 ILE A 18 8.378 2.331 -3.661 1.00 5.10 H new ATOM 312 N SER A 19 10.137 7.048 -5.168 1.00 54.40 N ATOM 313 CA SER A 19 11.189 7.426 -6.104 1.00 4.14 C ATOM 314 C SER A 19 11.782 8.783 -5.735 1.00 64.34 C ATOM 315 O SER A 19 12.844 9.162 -6.229 1.00 12.01 O ATOM 316 CB SER A 19 10.642 7.467 -7.531 1.00 75.25 C ATOM 317 OG SER A 19 11.371 6.600 -8.383 1.00 1.04 O ATOM 0 H SER A 19 9.205 6.996 -5.580 1.00 54.40 H new ATOM 0 HA SER A 19 11.978 6.676 -6.047 1.00 4.14 H new ATOM 0 HB2 SER A 19 9.590 7.180 -7.529 1.00 75.25 H new ATOM 0 HB3 SER A 19 10.693 8.486 -7.914 1.00 75.25 H new ATOM 0 HG SER A 19 11.499 7.029 -9.254 1.00 1.04 H new ATOM 323 N GLU A 20 11.088 9.509 -4.865 1.00 32.53 N ATOM 324 CA GLU A 20 11.545 10.823 -4.431 1.00 0.52 C ATOM 325 C GLU A 20 12.592 10.699 -3.327 1.00 75.22 C ATOM 326 O GLU A 20 13.655 11.314 -3.392 1.00 54.44 O ATOM 327 CB GLU A 20 10.364 11.661 -3.936 1.00 52.15 C ATOM 328 CG GLU A 20 10.341 13.073 -4.498 1.00 63.33 C ATOM 329 CD GLU A 20 10.137 14.125 -3.425 1.00 64.52 C ATOM 330 OE1 GLU A 20 8.978 14.326 -3.006 1.00 5.05 O ATOM 331 OE2 GLU A 20 11.136 14.746 -3.005 1.00 72.14 O ATOM 0 H GLU A 20 10.207 9.209 -4.447 1.00 32.53 H new ATOM 0 HA GLU A 20 12.001 11.320 -5.287 1.00 0.52 H new ATOM 0 HB2 GLU A 20 9.435 11.158 -4.203 1.00 52.15 H new ATOM 0 HB3 GLU A 20 10.397 11.713 -2.848 1.00 52.15 H new ATOM 0 HG2 GLU A 20 11.278 13.268 -5.019 1.00 63.33 H new ATOM 0 HG3 GLU A 20 9.543 13.153 -5.236 1.00 63.33 H new ATOM 338 N GLY A 21 12.281 9.897 -2.313 1.00 10.01 N ATOM 339 CA GLY A 21 13.203 9.706 -1.209 1.00 4.10 C ATOM 340 C GLY A 21 14.317 8.735 -1.546 1.00 23.35 C ATOM 341 O GLY A 21 15.444 8.885 -1.072 1.00 63.54 O ATOM 0 H GLY A 21 11.407 9.376 -2.237 1.00 10.01 H new ATOM 0 HA2 GLY A 21 13.635 10.667 -0.930 1.00 4.10 H new ATOM 0 HA3 GLY A 21 12.655 9.339 -0.341 1.00 4.10 H new ATOM 345 N ILE A 22 14.002 7.736 -2.363 1.00 62.12 N ATOM 346 CA ILE A 22 14.985 6.736 -2.761 1.00 44.35 C ATOM 347 C ILE A 22 15.970 7.307 -3.776 1.00 40.42 C ATOM 348 O ILE A 22 17.081 6.802 -3.930 1.00 45.10 O ATOM 349 CB ILE A 22 14.309 5.491 -3.364 1.00 63.40 C ATOM 350 CG1 ILE A 22 13.355 4.859 -2.348 1.00 2.51 C ATOM 351 CG2 ILE A 22 15.358 4.483 -3.811 1.00 72.11 C ATOM 352 CD1 ILE A 22 12.426 3.829 -2.950 1.00 53.45 C ATOM 0 H ILE A 22 13.074 7.597 -2.762 1.00 62.12 H new ATOM 0 HA ILE A 22 15.523 6.446 -1.859 1.00 44.35 H new ATOM 0 HB ILE A 22 13.731 5.796 -4.236 1.00 63.40 H new ATOM 0 HG12 ILE A 22 13.939 4.390 -1.556 1.00 2.51 H new ATOM 0 HG13 ILE A 22 12.760 5.645 -1.883 1.00 2.51 H new ATOM 0 HG21 ILE A 22 14.865 3.608 -4.235 1.00 72.11 H new ATOM 0 HG22 ILE A 22 16.002 4.937 -4.564 1.00 72.11 H new ATOM 0 HG23 ILE A 22 15.960 4.180 -2.954 1.00 72.11 H new ATOM 0 HD11 ILE A 22 11.779 3.424 -2.172 1.00 53.45 H new ATOM 0 HD12 ILE A 22 11.815 4.297 -3.722 1.00 53.45 H new ATOM 0 HD13 ILE A 22 13.013 3.023 -3.390 1.00 53.45 H new ATOM 364 N ALA A 23 15.554 8.365 -4.465 1.00 43.12 N ATOM 365 CA ALA A 23 16.401 9.008 -5.463 1.00 31.14 C ATOM 366 C ALA A 23 17.542 9.774 -4.802 1.00 64.34 C ATOM 367 O ALA A 23 18.657 9.817 -5.325 1.00 14.42 O ATOM 368 CB ALA A 23 15.573 9.939 -6.336 1.00 4.41 C ATOM 0 H ALA A 23 14.636 8.795 -4.351 1.00 43.12 H new ATOM 0 HA ALA A 23 16.836 8.231 -6.091 1.00 31.14 H new ATOM 0 HB1 ALA A 23 16.218 10.412 -7.077 1.00 4.41 H new ATOM 0 HB2 ALA A 23 14.796 9.367 -6.844 1.00 4.41 H new ATOM 0 HB3 ALA A 23 15.111 10.706 -5.714 1.00 4.41 H new ATOM 374 N ILE A 24 17.258 10.376 -3.653 1.00 14.11 N ATOM 375 CA ILE A 24 18.261 11.140 -2.922 1.00 22.30 C ATOM 376 C ILE A 24 19.031 10.249 -1.952 1.00 53.51 C ATOM 377 O ILE A 24 20.193 10.510 -1.643 1.00 12.53 O ATOM 378 CB ILE A 24 17.624 12.302 -2.139 1.00 14.45 C ATOM 379 CG1 ILE A 24 16.629 11.766 -1.107 1.00 2.13 C ATOM 380 CG2 ILE A 24 16.937 13.269 -3.091 1.00 51.43 C ATOM 381 CD1 ILE A 24 16.010 12.845 -0.247 1.00 13.42 C ATOM 0 H ILE A 24 16.341 10.350 -3.208 1.00 14.11 H new ATOM 0 HA ILE A 24 18.949 11.547 -3.663 1.00 22.30 H new ATOM 0 HB ILE A 24 18.412 12.840 -1.612 1.00 14.45 H new ATOM 0 HG12 ILE A 24 15.836 11.226 -1.625 1.00 2.13 H new ATOM 0 HG13 ILE A 24 17.137 11.047 -0.464 1.00 2.13 H new ATOM 0 HG21 ILE A 24 16.492 14.085 -2.522 1.00 51.43 H new ATOM 0 HG22 ILE A 24 17.669 13.672 -3.791 1.00 51.43 H new ATOM 0 HG23 ILE A 24 16.158 12.744 -3.643 1.00 51.43 H new ATOM 0 HD11 ILE A 24 15.316 12.392 0.461 1.00 13.42 H new ATOM 0 HD12 ILE A 24 16.794 13.370 0.299 1.00 13.42 H new ATOM 0 HD13 ILE A 24 15.473 13.552 -0.880 1.00 13.42 H new ATOM 393 N ALA A 25 18.375 9.196 -1.477 1.00 34.11 N ATOM 394 CA ALA A 25 18.998 8.264 -0.545 1.00 51.32 C ATOM 395 C ALA A 25 20.175 7.544 -1.194 1.00 74.54 C ATOM 396 O ALA A 25 21.170 7.243 -0.535 1.00 62.42 O ATOM 397 CB ALA A 25 17.974 7.259 -0.040 1.00 60.41 C ATOM 0 H ALA A 25 17.412 8.967 -1.722 1.00 34.11 H new ATOM 0 HA ALA A 25 19.378 8.835 0.302 1.00 51.32 H new ATOM 0 HB1 ALA A 25 18.453 6.569 0.655 1.00 60.41 H new ATOM 0 HB2 ALA A 25 17.168 7.786 0.470 1.00 60.41 H new ATOM 0 HB3 ALA A 25 17.566 6.700 -0.882 1.00 60.41 H new ATOM 403 N ILE A 26 20.053 7.269 -2.489 1.00 1.13 N ATOM 404 CA ILE A 26 21.107 6.584 -3.226 1.00 63.21 C ATOM 405 C ILE A 26 22.055 7.581 -3.885 1.00 32.24 C ATOM 406 O ILE A 26 23.220 7.273 -4.132 1.00 4.02 O ATOM 407 CB ILE A 26 20.525 5.654 -4.308 1.00 3.55 C ATOM 408 CG1 ILE A 26 19.516 4.686 -3.689 1.00 33.53 C ATOM 409 CG2 ILE A 26 21.641 4.891 -5.006 1.00 54.21 C ATOM 410 CD1 ILE A 26 20.064 3.914 -2.509 1.00 31.40 C ATOM 0 H ILE A 26 19.235 7.510 -3.049 1.00 1.13 H new ATOM 0 HA ILE A 26 21.659 5.985 -2.502 1.00 63.21 H new ATOM 0 HB ILE A 26 20.008 6.262 -5.050 1.00 3.55 H new ATOM 0 HG12 ILE A 26 18.637 5.246 -3.370 1.00 33.53 H new ATOM 0 HG13 ILE A 26 19.186 3.981 -4.452 1.00 33.53 H new ATOM 0 HG21 ILE A 26 21.214 4.238 -5.768 1.00 54.21 H new ATOM 0 HG22 ILE A 26 22.326 5.597 -5.475 1.00 54.21 H new ATOM 0 HG23 ILE A 26 22.183 4.290 -4.276 1.00 54.21 H new ATOM 0 HD11 ILE A 26 19.294 3.247 -2.121 1.00 31.40 H new ATOM 0 HD12 ILE A 26 20.926 3.327 -2.827 1.00 31.40 H new ATOM 0 HD13 ILE A 26 20.368 4.611 -1.728 1.00 31.40 H new ATOM 422 N GLN A 27 21.546 8.776 -4.164 1.00 40.42 N ATOM 423 CA GLN A 27 22.348 9.819 -4.793 1.00 50.21 C ATOM 424 C GLN A 27 23.601 10.111 -3.974 1.00 13.13 C ATOM 425 O GLN A 27 24.605 10.584 -4.504 1.00 1.12 O ATOM 426 CB GLN A 27 21.523 11.097 -4.958 1.00 71.30 C ATOM 427 CG GLN A 27 22.296 12.243 -5.589 1.00 44.20 C ATOM 428 CD GLN A 27 21.401 13.396 -5.997 1.00 40.50 C ATOM 429 OE1 GLN A 27 20.443 13.218 -6.750 1.00 63.31 O ATOM 430 NE2 GLN A 27 21.708 14.589 -5.501 1.00 3.24 N ATOM 0 H GLN A 27 20.583 9.046 -3.965 1.00 40.42 H new ATOM 0 HA GLN A 27 22.654 9.463 -5.777 1.00 50.21 H new ATOM 0 HB2 GLN A 27 20.649 10.878 -5.571 1.00 71.30 H new ATOM 0 HB3 GLN A 27 21.156 11.412 -3.981 1.00 71.30 H new ATOM 0 HG2 GLN A 27 23.046 12.602 -4.884 1.00 44.20 H new ATOM 0 HG3 GLN A 27 22.832 11.876 -6.465 1.00 44.20 H new ATOM 0 HE21 GLN A 27 22.511 14.692 -4.880 1.00 3.24 H new ATOM 0 HE22 GLN A 27 21.141 15.402 -5.741 1.00 3.24 H new ATOM 439 N GLY A 28 23.534 9.826 -2.677 1.00 34.13 N ATOM 440 CA GLY A 28 24.669 10.065 -1.805 1.00 11.01 C ATOM 441 C GLY A 28 24.971 8.881 -0.908 1.00 71.22 C ATOM 442 O GLY A 28 25.632 9.024 0.119 1.00 23.22 O ATOM 0 H GLY A 28 22.714 9.434 -2.215 1.00 34.13 H new ATOM 0 HA2 GLY A 28 25.547 10.291 -2.410 1.00 11.01 H new ATOM 0 HA3 GLY A 28 24.472 10.942 -1.189 1.00 11.01 H new ATOM 446 N GLY A 29 24.483 7.706 -1.297 1.00 1.42 N ATOM 447 CA GLY A 29 24.713 6.510 -0.508 1.00 65.04 C ATOM 448 C GLY A 29 26.166 6.077 -0.522 1.00 42.41 C ATOM 449 O GLY A 29 26.892 6.233 0.460 1.00 12.33 O ATOM 0 H GLY A 29 23.933 7.562 -2.144 1.00 1.42 H new ATOM 0 HA2 GLY A 29 24.401 6.691 0.521 1.00 65.04 H new ATOM 0 HA3 GLY A 29 24.092 5.700 -0.891 1.00 65.04 H new ATOM 453 N PRO A 30 26.610 5.518 -1.657 1.00 65.03 N ATOM 454 CA PRO A 30 27.990 5.049 -1.822 1.00 35.23 C ATOM 455 C PRO A 30 28.990 6.198 -1.882 1.00 14.35 C ATOM 456 O PRO A 30 30.192 5.997 -1.707 1.00 54.42 O ATOM 457 CB PRO A 30 27.953 4.302 -3.157 1.00 61.42 C ATOM 458 CG PRO A 30 26.820 4.916 -3.904 1.00 42.23 C ATOM 459 CD PRO A 30 25.801 5.301 -2.868 1.00 32.21 C ATOM 0 HA PRO A 30 28.315 4.434 -0.982 1.00 35.23 H new ATOM 0 HB2 PRO A 30 28.892 4.414 -3.699 1.00 61.42 H new ATOM 0 HB3 PRO A 30 27.796 3.234 -3.008 1.00 61.42 H new ATOM 0 HG2 PRO A 30 27.151 5.788 -4.468 1.00 42.23 H new ATOM 0 HG3 PRO A 30 26.399 4.212 -4.622 1.00 42.23 H new ATOM 0 HD2 PRO A 30 25.257 6.201 -3.154 1.00 32.21 H new ATOM 0 HD3 PRO A 30 25.061 4.515 -2.721 1.00 32.21 H new ATOM 467 N ARG A 31 28.485 7.403 -2.129 1.00 25.05 N ATOM 468 CA ARG A 31 29.336 8.584 -2.212 1.00 15.51 C ATOM 469 C ARG A 31 30.350 8.446 -3.343 1.00 73.25 C ATOM 470 O ARG A 31 30.004 8.572 -4.518 1.00 64.44 O ATOM 471 CB ARG A 31 30.063 8.810 -0.885 1.00 42.13 C ATOM 472 CG ARG A 31 30.831 10.121 -0.827 1.00 33.32 C ATOM 473 CD ARG A 31 31.846 10.122 0.306 1.00 75.13 C ATOM 474 NE ARG A 31 32.883 11.131 0.110 1.00 63.44 N ATOM 475 CZ ARG A 31 33.832 11.039 -0.816 1.00 33.11 C ATOM 476 NH1 ARG A 31 33.873 9.990 -1.626 1.00 51.11 N ATOM 477 NH2 ARG A 31 34.741 11.998 -0.933 1.00 23.12 N ATOM 0 H ARG A 31 27.492 7.587 -2.275 1.00 25.05 H new ATOM 0 HA ARG A 31 28.700 9.444 -2.421 1.00 15.51 H new ATOM 0 HB2 ARG A 31 29.336 8.789 -0.074 1.00 42.13 H new ATOM 0 HB3 ARG A 31 30.755 7.985 -0.714 1.00 42.13 H new ATOM 0 HG2 ARG A 31 31.342 10.287 -1.775 1.00 33.32 H new ATOM 0 HG3 ARG A 31 30.133 10.947 -0.693 1.00 33.32 H new ATOM 0 HD2 ARG A 31 31.335 10.306 1.251 1.00 75.13 H new ATOM 0 HD3 ARG A 31 32.308 9.137 0.380 1.00 75.13 H new ATOM 0 HE ARG A 31 32.879 11.951 0.717 1.00 63.44 H new ATOM 0 HH11 ARG A 31 33.175 9.251 -1.539 1.00 51.11 H new ATOM 0 HH12 ARG A 31 34.602 9.922 -2.336 1.00 51.11 H new ATOM 0 HH21 ARG A 31 34.712 12.807 -0.312 1.00 23.12 H new ATOM 0 HH22 ARG A 31 35.469 11.927 -1.644 1.00 23.12 H new TER 491 ARG A 31