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 Single : A 1 SER N :NH3+ 148:sc= 0.0117 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00401 USER MOD Single : A 4 SER OG : rot 180:sc= -1.32 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -51:sc= 0.783 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=-0.00133 X(o=-0.0013,f=-0.07) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= -0.842 (180deg=-0.916) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.345 -8.567 -20.239 1.00 12.03 N ATOM 2 CA SER A 1 -9.914 -8.413 -20.003 1.00 74.32 C ATOM 3 C SER A 1 -9.507 -6.945 -20.073 1.00 41.35 C ATOM 4 O SER A 1 -8.678 -6.558 -20.898 1.00 33.04 O ATOM 5 CB SER A 1 -9.118 -9.225 -21.026 1.00 45.25 C ATOM 6 OG SER A 1 -9.487 -10.593 -20.992 1.00 2.53 O ATOM 0 H1 SER A 1 -11.523 -9.476 -20.712 1.00 12.03 H new ATOM 0 H2 SER A 1 -11.851 -8.545 -19.331 1.00 12.03 H new ATOM 0 H3 SER A 1 -11.683 -7.790 -20.842 1.00 12.03 H new ATOM 0 HA SER A 1 -9.693 -8.785 -19.003 1.00 74.32 H new ATOM 0 HB2 SER A 1 -9.289 -8.824 -22.025 1.00 45.25 H new ATOM 0 HB3 SER A 1 -8.052 -9.128 -20.822 1.00 45.25 H new ATOM 0 HG SER A 1 -8.965 -11.089 -21.656 1.00 2.53 H new ATOM 12 N TRP A 2 -10.095 -6.132 -19.203 1.00 74.14 N ATOM 13 CA TRP A 2 -9.794 -4.705 -19.166 1.00 34.41 C ATOM 14 C TRP A 2 -9.017 -4.346 -17.905 1.00 22.14 C ATOM 15 O TRP A 2 -9.439 -3.490 -17.126 1.00 44.21 O ATOM 16 CB TRP A 2 -11.086 -3.889 -19.234 1.00 1.22 C ATOM 17 CG TRP A 2 -10.879 -2.491 -19.734 1.00 75.22 C ATOM 18 CD1 TRP A 2 -10.014 -2.090 -20.712 1.00 31.24 C ATOM 19 CD2 TRP A 2 -11.550 -1.311 -19.280 1.00 40.40 C ATOM 20 NE1 TRP A 2 -10.106 -0.731 -20.892 1.00 73.14 N ATOM 21 CE2 TRP A 2 -11.042 -0.230 -20.027 1.00 10.41 C ATOM 22 CE3 TRP A 2 -12.531 -1.061 -18.317 1.00 33.51 C ATOM 23 CZ2 TRP A 2 -11.483 1.078 -19.838 1.00 24.41 C ATOM 24 CZ3 TRP A 2 -12.967 0.236 -18.130 1.00 52.53 C ATOM 25 CH2 TRP A 2 -12.444 1.293 -18.888 1.00 60.42 C ATOM 0 H TRP A 2 -10.783 -6.436 -18.514 1.00 74.14 H new ATOM 0 HA TRP A 2 -9.176 -4.466 -20.031 1.00 34.41 H new ATOM 0 HB2 TRP A 2 -11.796 -4.399 -19.885 1.00 1.22 H new ATOM 0 HB3 TRP A 2 -11.535 -3.850 -18.242 1.00 1.22 H new ATOM 0 HD1 TRP A 2 -9.355 -2.745 -21.263 1.00 31.24 H new ATOM 0 HE1 TRP A 2 -9.565 -0.184 -21.561 1.00 73.14 H new ATOM 0 HE3 TRP A 2 -12.941 -1.868 -17.729 1.00 33.51 H new ATOM 0 HZ2 TRP A 2 -11.081 1.893 -20.421 1.00 24.41 H new ATOM 0 HZ3 TRP A 2 -13.724 0.439 -17.387 1.00 52.53 H new ATOM 0 HH2 TRP A 2 -12.807 2.296 -18.719 1.00 60.42 H new ATOM 36 N LEU A 3 -7.880 -5.004 -17.708 1.00 61.51 N ATOM 37 CA LEU A 3 -7.043 -4.754 -16.540 1.00 43.31 C ATOM 38 C LEU A 3 -5.564 -4.793 -16.912 1.00 2.43 C ATOM 39 O LEU A 3 -5.211 -4.862 -18.089 1.00 20.41 O ATOM 40 CB LEU A 3 -7.333 -5.785 -15.449 1.00 33.33 C ATOM 41 CG LEU A 3 -6.767 -7.187 -15.682 1.00 15.42 C ATOM 42 CD1 LEU A 3 -5.797 -7.562 -14.572 1.00 54.14 C ATOM 43 CD2 LEU A 3 -7.892 -8.207 -15.777 1.00 14.01 C ATOM 0 H LEU A 3 -7.516 -5.715 -18.342 1.00 61.51 H new ATOM 0 HA LEU A 3 -7.278 -3.759 -16.162 1.00 43.31 H new ATOM 0 HB2 LEU A 3 -6.938 -5.407 -14.506 1.00 33.33 H new ATOM 0 HB3 LEU A 3 -8.414 -5.866 -15.332 1.00 33.33 H new ATOM 0 HG LEU A 3 -6.223 -7.186 -16.627 1.00 15.42 H new ATOM 0 HD11 LEU A 3 -5.404 -8.562 -14.754 1.00 54.14 H new ATOM 0 HD12 LEU A 3 -4.974 -6.848 -14.551 1.00 54.14 H new ATOM 0 HD13 LEU A 3 -6.316 -7.545 -13.614 1.00 54.14 H new ATOM 0 HD21 LEU A 3 -7.471 -9.199 -15.943 1.00 14.01 H new ATOM 0 HD22 LEU A 3 -8.463 -8.206 -14.849 1.00 14.01 H new ATOM 0 HD23 LEU A 3 -8.549 -7.948 -16.608 1.00 14.01 H new ATOM 55 N SER A 4 -4.703 -4.749 -15.900 1.00 32.24 N ATOM 56 CA SER A 4 -3.262 -4.778 -16.120 1.00 10.11 C ATOM 57 C SER A 4 -2.843 -3.699 -17.114 1.00 2.35 C ATOM 58 O SER A 4 -1.958 -3.911 -17.943 1.00 22.13 O ATOM 59 CB SER A 4 -2.830 -6.154 -16.632 1.00 13.45 C ATOM 60 OG SER A 4 -3.122 -7.165 -15.683 1.00 21.02 O ATOM 0 H SER A 4 -4.979 -4.693 -14.920 1.00 32.24 H new ATOM 0 HA SER A 4 -2.770 -4.582 -15.167 1.00 10.11 H new ATOM 0 HB2 SER A 4 -3.340 -6.373 -17.570 1.00 13.45 H new ATOM 0 HB3 SER A 4 -1.761 -6.148 -16.844 1.00 13.45 H new ATOM 0 HG SER A 4 -2.838 -8.035 -16.034 1.00 21.02 H new ATOM 66 N LYS A 5 -3.485 -2.539 -17.024 1.00 32.13 N ATOM 67 CA LYS A 5 -3.180 -1.424 -17.912 1.00 72.14 C ATOM 68 C LYS A 5 -1.819 -0.821 -17.582 1.00 23.24 C ATOM 69 O LYS A 5 -1.139 -0.280 -18.454 1.00 64.11 O ATOM 70 CB LYS A 5 -4.265 -0.350 -17.807 1.00 1.30 C ATOM 71 CG LYS A 5 -4.370 0.275 -16.427 1.00 2.24 C ATOM 72 CD LYS A 5 -5.818 0.432 -15.994 1.00 20.20 C ATOM 73 CE LYS A 5 -6.506 1.559 -16.748 1.00 52.22 C ATOM 74 NZ LYS A 5 -7.688 1.074 -17.513 1.00 53.11 N ATOM 0 H LYS A 5 -4.221 -2.347 -16.344 1.00 32.13 H new ATOM 0 HA LYS A 5 -3.151 -1.804 -18.933 1.00 72.14 H new ATOM 0 HB2 LYS A 5 -4.061 0.433 -18.537 1.00 1.30 H new ATOM 0 HB3 LYS A 5 -5.227 -0.790 -18.072 1.00 1.30 H new ATOM 0 HG2 LYS A 5 -3.839 -0.345 -15.705 1.00 2.24 H new ATOM 0 HG3 LYS A 5 -3.883 1.250 -16.430 1.00 2.24 H new ATOM 0 HD2 LYS A 5 -6.353 -0.502 -16.165 1.00 20.20 H new ATOM 0 HD3 LYS A 5 -5.859 0.631 -14.923 1.00 20.20 H new ATOM 0 HE2 LYS A 5 -6.821 2.329 -16.043 1.00 52.22 H new ATOM 0 HE3 LYS A 5 -5.797 2.024 -17.432 1.00 52.22 H new ATOM 0 HZ1 LYS A 5 -8.129 1.872 -18.013 1.00 53.11 H new ATOM 0 HZ2 LYS A 5 -7.385 0.358 -18.203 1.00 53.11 H new ATOM 0 HZ3 LYS A 5 -8.377 0.653 -16.857 1.00 53.11 H new ATOM 88 N THR A 6 -1.425 -0.919 -16.315 1.00 60.05 N ATOM 89 CA THR A 6 -0.145 -0.384 -15.870 1.00 2.23 C ATOM 90 C THR A 6 0.399 -1.175 -14.686 1.00 4.34 C ATOM 91 O THR A 6 0.958 -0.603 -13.750 1.00 23.51 O ATOM 92 CB THR A 6 -0.264 1.099 -15.471 1.00 12.14 C ATOM 93 OG1 THR A 6 1.028 1.625 -15.148 1.00 40.34 O ATOM 94 CG2 THR A 6 -1.196 1.266 -14.280 1.00 75.22 C ATOM 0 H THR A 6 -1.975 -1.364 -15.580 1.00 60.05 H new ATOM 0 HA THR A 6 0.544 -0.472 -16.710 1.00 2.23 H new ATOM 0 HB THR A 6 -0.678 1.647 -16.317 1.00 12.14 H new ATOM 0 HG1 THR A 6 1.468 1.036 -14.500 1.00 40.34 H new ATOM 0 HG21 THR A 6 -1.264 2.321 -14.017 1.00 75.22 H new ATOM 0 HG22 THR A 6 -2.187 0.892 -14.538 1.00 75.22 H new ATOM 0 HG23 THR A 6 -0.806 0.705 -13.431 1.00 75.22 H new ATOM 102 N ALA A 7 0.233 -2.492 -14.733 1.00 70.44 N ATOM 103 CA ALA A 7 0.710 -3.362 -13.665 1.00 44.14 C ATOM 104 C ALA A 7 1.819 -4.284 -14.162 1.00 74.13 C ATOM 105 O ALA A 7 2.101 -5.316 -13.554 1.00 24.34 O ATOM 106 CB ALA A 7 -0.441 -4.177 -13.094 1.00 45.21 C ATOM 0 H ALA A 7 -0.229 -2.981 -15.500 1.00 70.44 H new ATOM 0 HA ALA A 7 1.122 -2.734 -12.875 1.00 44.14 H new ATOM 0 HB1 ALA A 7 -0.070 -4.822 -12.298 1.00 45.21 H new ATOM 0 HB2 ALA A 7 -1.199 -3.504 -12.693 1.00 45.21 H new ATOM 0 HB3 ALA A 7 -0.879 -4.789 -13.882 1.00 45.21 H new ATOM 112 N LYS A 8 2.443 -3.906 -15.272 1.00 41.04 N ATOM 113 CA LYS A 8 3.521 -4.698 -15.852 1.00 24.21 C ATOM 114 C LYS A 8 4.615 -4.964 -14.823 1.00 21.05 C ATOM 115 O LYS A 8 5.353 -5.945 -14.924 1.00 14.31 O ATOM 116 CB LYS A 8 4.113 -3.980 -17.067 1.00 23.12 C ATOM 117 CG LYS A 8 5.203 -4.771 -17.769 1.00 61.15 C ATOM 118 CD LYS A 8 5.741 -4.026 -18.979 1.00 41.24 C ATOM 119 CE LYS A 8 4.877 -4.261 -20.209 1.00 30.43 C ATOM 120 NZ LYS A 8 5.662 -4.834 -21.337 1.00 70.40 N ATOM 0 H LYS A 8 2.220 -3.055 -15.789 1.00 41.04 H new ATOM 0 HA LYS A 8 3.105 -5.654 -16.170 1.00 24.21 H new ATOM 0 HB2 LYS A 8 3.314 -3.768 -17.778 1.00 23.12 H new ATOM 0 HB3 LYS A 8 4.520 -3.020 -16.749 1.00 23.12 H new ATOM 0 HG2 LYS A 8 6.017 -4.969 -17.071 1.00 61.15 H new ATOM 0 HG3 LYS A 8 4.808 -5.738 -18.082 1.00 61.15 H new ATOM 0 HD2 LYS A 8 5.783 -2.959 -18.761 1.00 41.24 H new ATOM 0 HD3 LYS A 8 6.762 -4.350 -19.183 1.00 41.24 H new ATOM 0 HE2 LYS A 8 4.060 -4.936 -19.955 1.00 30.43 H new ATOM 0 HE3 LYS A 8 4.426 -3.319 -20.522 1.00 30.43 H new ATOM 0 HZ1 LYS A 8 5.038 -4.979 -22.156 1.00 70.40 H new ATOM 0 HZ2 LYS A 8 6.426 -4.178 -21.596 1.00 70.40 H new ATOM 0 HZ3 LYS A 8 6.071 -5.745 -21.048 1.00 70.40 H new ATOM 134 N LYS A 9 4.714 -4.085 -13.831 1.00 20.42 N ATOM 135 CA LYS A 9 5.716 -4.226 -12.780 1.00 55.14 C ATOM 136 C LYS A 9 5.598 -3.096 -11.762 1.00 20.40 C ATOM 137 O LYS A 9 6.604 -2.554 -11.303 1.00 11.50 O ATOM 138 CB LYS A 9 7.121 -4.237 -13.386 1.00 1.03 C ATOM 139 CG LYS A 9 8.053 -5.247 -12.740 1.00 63.51 C ATOM 140 CD LYS A 9 8.600 -4.737 -11.418 1.00 11.54 C ATOM 141 CE LYS A 9 9.661 -5.670 -10.855 1.00 42.33 C ATOM 142 NZ LYS A 9 11.038 -5.191 -11.160 1.00 61.50 N ATOM 0 H LYS A 9 4.112 -3.267 -13.733 1.00 20.42 H new ATOM 0 HA LYS A 9 5.540 -5.172 -12.268 1.00 55.14 H new ATOM 0 HB2 LYS A 9 7.046 -4.453 -14.452 1.00 1.03 H new ATOM 0 HB3 LYS A 9 7.556 -3.242 -13.293 1.00 1.03 H new ATOM 0 HG2 LYS A 9 7.519 -6.183 -12.577 1.00 63.51 H new ATOM 0 HG3 LYS A 9 8.879 -5.465 -13.417 1.00 63.51 H new ATOM 0 HD2 LYS A 9 9.026 -3.743 -11.559 1.00 11.54 H new ATOM 0 HD3 LYS A 9 7.785 -4.636 -10.701 1.00 11.54 H new ATOM 0 HE2 LYS A 9 9.536 -5.753 -9.775 1.00 42.33 H new ATOM 0 HE3 LYS A 9 9.524 -6.669 -11.269 1.00 42.33 H new ATOM 0 HZ1 LYS A 9 11.733 -5.853 -10.760 1.00 61.50 H new ATOM 0 HZ2 LYS A 9 11.166 -5.136 -12.191 1.00 61.50 H new ATOM 0 HZ3 LYS A 9 11.178 -4.249 -10.743 1.00 61.50 H new ATOM 156 N LEU A 10 4.365 -2.748 -11.411 1.00 70.05 N ATOM 157 CA LEU A 10 4.116 -1.684 -10.445 1.00 41.33 C ATOM 158 C LEU A 10 4.722 -2.027 -9.088 1.00 62.35 C ATOM 159 O LEU A 10 5.036 -1.140 -8.296 1.00 15.21 O ATOM 160 CB LEU A 10 2.613 -1.442 -10.299 1.00 33.53 C ATOM 161 CG LEU A 10 1.855 -2.440 -9.421 1.00 43.23 C ATOM 162 CD1 LEU A 10 0.436 -1.957 -9.167 1.00 11.50 C ATOM 163 CD2 LEU A 10 1.844 -3.817 -10.068 1.00 32.44 C ATOM 0 H LEU A 10 3.522 -3.187 -11.781 1.00 70.05 H new ATOM 0 HA LEU A 10 4.590 -0.774 -10.814 1.00 41.33 H new ATOM 0 HB2 LEU A 10 2.464 -0.443 -9.890 1.00 33.53 H new ATOM 0 HB3 LEU A 10 2.166 -1.450 -11.293 1.00 33.53 H new ATOM 0 HG LEU A 10 2.368 -2.515 -8.462 1.00 43.23 H new ATOM 0 HD11 LEU A 10 -0.088 -2.679 -8.541 1.00 11.50 H new ATOM 0 HD12 LEU A 10 0.465 -0.992 -8.661 1.00 11.50 H new ATOM 0 HD13 LEU A 10 -0.088 -1.853 -10.117 1.00 11.50 H new ATOM 0 HD21 LEU A 10 1.301 -4.514 -9.430 1.00 32.44 H new ATOM 0 HD22 LEU A 10 1.355 -3.758 -11.040 1.00 32.44 H new ATOM 0 HD23 LEU A 10 2.868 -4.166 -10.198 1.00 32.44 H new ATOM 175 N GLU A 11 4.886 -3.321 -8.830 1.00 1.13 N ATOM 176 CA GLU A 11 5.456 -3.781 -7.569 1.00 4.21 C ATOM 177 C GLU A 11 4.566 -3.389 -6.394 1.00 14.54 C ATOM 178 O GLU A 11 3.634 -2.599 -6.544 1.00 4.34 O ATOM 179 CB GLU A 11 6.859 -3.200 -7.376 1.00 32.00 C ATOM 180 CG GLU A 11 7.973 -4.194 -7.658 1.00 42.33 C ATOM 181 CD GLU A 11 9.192 -3.542 -8.282 1.00 1.34 C ATOM 182 OE1 GLU A 11 9.016 -2.635 -9.121 1.00 43.45 O ATOM 183 OE2 GLU A 11 10.322 -3.939 -7.929 1.00 23.13 O ATOM 0 H GLU A 11 4.633 -4.068 -9.476 1.00 1.13 H new ATOM 0 HA GLU A 11 5.522 -4.868 -7.605 1.00 4.21 H new ATOM 0 HB2 GLU A 11 6.979 -2.337 -8.031 1.00 32.00 H new ATOM 0 HB3 GLU A 11 6.956 -2.839 -6.352 1.00 32.00 H new ATOM 0 HG2 GLU A 11 8.263 -4.683 -6.728 1.00 42.33 H new ATOM 0 HG3 GLU A 11 7.601 -4.972 -8.324 1.00 42.33 H new ATOM 190 N ASN A 12 4.859 -3.947 -5.224 1.00 31.50 N ATOM 191 CA ASN A 12 4.084 -3.658 -4.023 1.00 4.43 C ATOM 192 C ASN A 12 4.797 -2.628 -3.151 1.00 40.23 C ATOM 193 O ASN A 12 5.239 -2.935 -2.044 1.00 71.44 O ATOM 194 CB ASN A 12 3.845 -4.940 -3.223 1.00 73.15 C ATOM 195 CG ASN A 12 2.661 -4.823 -2.283 1.00 54.44 C ATOM 196 OD1 ASN A 12 1.541 -4.539 -2.710 1.00 30.42 O ATOM 197 ND2 ASN A 12 2.903 -5.040 -0.996 1.00 65.31 N ATOM 0 H ASN A 12 5.628 -4.602 -5.082 1.00 31.50 H new ATOM 0 HA ASN A 12 3.123 -3.246 -4.332 1.00 4.43 H new ATOM 0 HB2 ASN A 12 3.678 -5.769 -3.911 1.00 73.15 H new ATOM 0 HB3 ASN A 12 4.740 -5.178 -2.648 1.00 73.15 H new ATOM 0 HD21 ASN A 12 2.145 -4.974 -0.316 1.00 65.31 H new ATOM 0 HD22 ASN A 12 3.847 -5.273 -0.687 1.00 65.31 H new ATOM 204 N SER A 13 4.904 -1.404 -3.659 1.00 3.12 N ATOM 205 CA SER A 13 5.566 -0.329 -2.929 1.00 12.13 C ATOM 206 C SER A 13 7.045 -0.642 -2.722 1.00 35.41 C ATOM 207 O SER A 13 7.710 -0.028 -1.889 1.00 32.24 O ATOM 208 CB SER A 13 4.886 -0.109 -1.576 1.00 54.41 C ATOM 209 OG SER A 13 4.354 1.201 -1.480 1.00 55.33 O ATOM 0 H SER A 13 4.541 -1.132 -4.573 1.00 3.12 H new ATOM 0 HA SER A 13 5.485 0.582 -3.522 1.00 12.13 H new ATOM 0 HB2 SER A 13 4.088 -0.840 -1.443 1.00 54.41 H new ATOM 0 HB3 SER A 13 5.605 -0.273 -0.773 1.00 54.41 H new ATOM 0 HG SER A 13 3.923 1.316 -0.607 1.00 55.33 H new ATOM 215 N ALA A 14 7.552 -1.603 -3.487 1.00 72.23 N ATOM 216 CA ALA A 14 8.952 -1.998 -3.390 1.00 54.15 C ATOM 217 C ALA A 14 9.859 -0.969 -4.056 1.00 63.32 C ATOM 218 O ALA A 14 11.008 -0.786 -3.653 1.00 1.11 O ATOM 219 CB ALA A 14 9.158 -3.370 -4.016 1.00 14.33 C ATOM 0 H ALA A 14 7.014 -2.122 -4.181 1.00 72.23 H new ATOM 0 HA ALA A 14 9.218 -2.049 -2.334 1.00 54.15 H new ATOM 0 HB1 ALA A 14 10.208 -3.652 -3.937 1.00 14.33 H new ATOM 0 HB2 ALA A 14 8.544 -4.104 -3.494 1.00 14.33 H new ATOM 0 HB3 ALA A 14 8.870 -3.338 -5.067 1.00 14.33 H new ATOM 225 N LYS A 15 9.337 -0.300 -5.079 1.00 24.33 N ATOM 226 CA LYS A 15 10.100 0.711 -5.801 1.00 72.01 C ATOM 227 C LYS A 15 9.976 2.072 -5.124 1.00 42.32 C ATOM 228 O LYS A 15 10.826 2.945 -5.302 1.00 2.14 O ATOM 229 CB LYS A 15 9.617 0.804 -7.250 1.00 41.54 C ATOM 230 CG LYS A 15 8.302 1.548 -7.407 1.00 32.24 C ATOM 231 CD LYS A 15 7.113 0.635 -7.157 1.00 54.52 C ATOM 232 CE LYS A 15 6.355 1.038 -5.901 1.00 50.13 C ATOM 233 NZ LYS A 15 4.905 0.714 -6.000 1.00 71.14 N ATOM 0 H LYS A 15 8.388 -0.440 -5.427 1.00 24.33 H new ATOM 0 HA LYS A 15 11.149 0.415 -5.792 1.00 72.01 H new ATOM 0 HB2 LYS A 15 10.380 1.303 -7.847 1.00 41.54 H new ATOM 0 HB3 LYS A 15 9.505 -0.203 -7.652 1.00 41.54 H new ATOM 0 HG2 LYS A 15 8.271 2.386 -6.711 1.00 32.24 H new ATOM 0 HG3 LYS A 15 8.237 1.966 -8.412 1.00 32.24 H new ATOM 0 HD2 LYS A 15 6.441 0.668 -8.015 1.00 54.52 H new ATOM 0 HD3 LYS A 15 7.457 -0.395 -7.061 1.00 54.52 H new ATOM 0 HE2 LYS A 15 6.783 0.527 -5.039 1.00 50.13 H new ATOM 0 HE3 LYS A 15 6.477 2.108 -5.731 1.00 50.13 H new ATOM 0 HZ1 LYS A 15 4.456 0.845 -5.071 1.00 71.14 H new ATOM 0 HZ2 LYS A 15 4.455 1.344 -6.694 1.00 71.14 H new ATOM 0 HZ3 LYS A 15 4.790 -0.274 -6.304 1.00 71.14 H new ATOM 247 N LYS A 16 8.913 2.247 -4.347 1.00 20.14 N ATOM 248 CA LYS A 16 8.679 3.501 -3.640 1.00 72.31 C ATOM 249 C LYS A 16 9.418 3.520 -2.306 1.00 32.31 C ATOM 250 O LYS A 16 9.807 4.580 -1.816 1.00 53.12 O ATOM 251 CB LYS A 16 7.180 3.707 -3.408 1.00 63.02 C ATOM 252 CG LYS A 16 6.646 5.001 -3.998 1.00 31.40 C ATOM 253 CD LYS A 16 6.735 5.001 -5.515 1.00 21.42 C ATOM 254 CE LYS A 16 5.460 4.464 -6.148 1.00 44.41 C ATOM 255 NZ LYS A 16 4.480 5.550 -6.427 1.00 43.30 N ATOM 0 H LYS A 16 8.199 1.536 -4.191 1.00 20.14 H new ATOM 0 HA LYS A 16 9.060 4.314 -4.258 1.00 72.31 H new ATOM 0 HB2 LYS A 16 6.635 2.868 -3.841 1.00 63.02 H new ATOM 0 HB3 LYS A 16 6.982 3.697 -2.336 1.00 63.02 H new ATOM 0 HG2 LYS A 16 5.609 5.140 -3.694 1.00 31.40 H new ATOM 0 HG3 LYS A 16 7.211 5.844 -3.600 1.00 31.40 H new ATOM 0 HD2 LYS A 16 6.920 6.015 -5.870 1.00 21.42 H new ATOM 0 HD3 LYS A 16 7.583 4.394 -5.831 1.00 21.42 H new ATOM 0 HE2 LYS A 16 5.705 3.948 -7.077 1.00 44.41 H new ATOM 0 HE3 LYS A 16 5.007 3.728 -5.484 1.00 44.41 H new ATOM 0 HZ1 LYS A 16 3.625 5.144 -6.858 1.00 43.30 H new ATOM 0 HZ2 LYS A 16 4.227 6.026 -5.538 1.00 43.30 H new ATOM 0 HZ3 LYS A 16 4.903 6.240 -7.081 1.00 43.30 H new ATOM 269 N ARG A 17 9.609 2.340 -1.724 1.00 3.42 N ATOM 270 CA ARG A 17 10.302 2.222 -0.447 1.00 1.45 C ATOM 271 C ARG A 17 11.811 2.348 -0.633 1.00 64.41 C ATOM 272 O ARG A 17 12.526 2.774 0.275 1.00 34.41 O ATOM 273 CB ARG A 17 9.969 0.885 0.217 1.00 32.10 C ATOM 274 CG ARG A 17 10.729 -0.293 -0.371 1.00 2.35 C ATOM 275 CD ARG A 17 10.115 -1.619 0.051 1.00 51.55 C ATOM 276 NE ARG A 17 10.167 -1.811 1.497 1.00 12.13 N ATOM 277 CZ ARG A 17 11.247 -2.236 2.144 1.00 54.11 C ATOM 278 NH1 ARG A 17 12.358 -2.511 1.476 1.00 41.14 N ATOM 279 NH2 ARG A 17 11.216 -2.386 3.462 1.00 71.11 N ATOM 0 H ARG A 17 9.294 1.453 -2.117 1.00 3.42 H new ATOM 0 HA ARG A 17 9.964 3.034 0.197 1.00 1.45 H new ATOM 0 HB2 ARG A 17 10.189 0.953 1.282 1.00 32.10 H new ATOM 0 HB3 ARG A 17 8.899 0.699 0.124 1.00 32.10 H new ATOM 0 HG2 ARG A 17 10.729 -0.221 -1.459 1.00 2.35 H new ATOM 0 HG3 ARG A 17 11.769 -0.254 -0.049 1.00 2.35 H new ATOM 0 HD2 ARG A 17 9.078 -1.661 -0.283 1.00 51.55 H new ATOM 0 HD3 ARG A 17 10.642 -2.436 -0.442 1.00 51.55 H new ATOM 0 HE ARG A 17 9.328 -1.608 2.041 1.00 12.13 H new ATOM 0 HH11 ARG A 17 12.385 -2.397 0.463 1.00 41.14 H new ATOM 0 HH12 ARG A 17 13.186 -2.837 1.975 1.00 41.14 H new ATOM 0 HH21 ARG A 17 10.363 -2.175 3.979 1.00 71.11 H new ATOM 0 HH22 ARG A 17 12.046 -2.712 3.958 1.00 71.11 H new ATOM 293 N ILE A 18 12.289 1.973 -1.815 1.00 43.50 N ATOM 294 CA ILE A 18 13.713 2.045 -2.120 1.00 72.42 C ATOM 295 C ILE A 18 14.094 3.425 -2.644 1.00 24.00 C ATOM 296 O ILE A 18 15.234 3.865 -2.491 1.00 13.11 O ATOM 297 CB ILE A 18 14.120 0.983 -3.159 1.00 54.13 C ATOM 298 CG1 ILE A 18 13.448 1.270 -4.504 1.00 0.42 C ATOM 299 CG2 ILE A 18 13.754 -0.409 -2.665 1.00 44.34 C ATOM 300 CD1 ILE A 18 13.896 0.345 -5.613 1.00 60.30 C ATOM 0 H ILE A 18 11.712 1.617 -2.577 1.00 43.50 H new ATOM 0 HA ILE A 18 14.246 1.853 -1.188 1.00 72.42 H new ATOM 0 HB ILE A 18 15.200 1.026 -3.297 1.00 54.13 H new ATOM 0 HG12 ILE A 18 12.368 1.186 -4.386 1.00 0.42 H new ATOM 0 HG13 ILE A 18 13.658 2.300 -4.794 1.00 0.42 H new ATOM 0 HG21 ILE A 18 14.048 -1.148 -3.410 1.00 44.34 H new ATOM 0 HG22 ILE A 18 14.274 -0.611 -1.729 1.00 44.34 H new ATOM 0 HG23 ILE A 18 12.678 -0.466 -2.502 1.00 44.34 H new ATOM 0 HD11 ILE A 18 13.379 0.607 -6.536 1.00 60.30 H new ATOM 0 HD12 ILE A 18 14.972 0.446 -5.758 1.00 60.30 H new ATOM 0 HD13 ILE A 18 13.661 -0.685 -5.345 1.00 60.30 H new ATOM 312 N SER A 19 13.133 4.104 -3.261 1.00 50.32 N ATOM 313 CA SER A 19 13.368 5.435 -3.810 1.00 24.33 C ATOM 314 C SER A 19 13.685 6.432 -2.699 1.00 73.02 C ATOM 315 O SER A 19 14.169 7.533 -2.959 1.00 73.03 O ATOM 316 CB SER A 19 12.147 5.906 -4.602 1.00 3.44 C ATOM 317 OG SER A 19 12.524 6.396 -5.877 1.00 24.21 O ATOM 0 H SER A 19 12.184 3.755 -3.394 1.00 50.32 H new ATOM 0 HA SER A 19 14.226 5.379 -4.480 1.00 24.33 H new ATOM 0 HB2 SER A 19 11.445 5.080 -4.719 1.00 3.44 H new ATOM 0 HB3 SER A 19 11.629 6.688 -4.047 1.00 3.44 H new ATOM 0 HG SER A 19 11.726 6.689 -6.364 1.00 24.21 H new ATOM 323 N GLU A 20 13.407 6.037 -1.461 1.00 20.23 N ATOM 324 CA GLU A 20 13.661 6.896 -0.310 1.00 40.13 C ATOM 325 C GLU A 20 15.136 6.861 0.080 1.00 32.42 C ATOM 326 O GLU A 20 15.761 7.901 0.283 1.00 72.32 O ATOM 327 CB GLU A 20 12.797 6.465 0.877 1.00 42.22 C ATOM 328 CG GLU A 20 12.082 7.619 1.560 1.00 60.23 C ATOM 329 CD GLU A 20 12.272 7.615 3.064 1.00 24.31 C ATOM 330 OE1 GLU A 20 11.605 6.806 3.744 1.00 44.44 O ATOM 331 OE2 GLU A 20 13.087 8.419 3.562 1.00 43.22 O ATOM 0 H GLU A 20 13.006 5.128 -1.229 1.00 20.23 H new ATOM 0 HA GLU A 20 13.401 7.918 -0.587 1.00 40.13 H new ATOM 0 HB2 GLU A 20 12.057 5.742 0.533 1.00 42.22 H new ATOM 0 HB3 GLU A 20 13.426 5.955 1.607 1.00 42.22 H new ATOM 0 HG2 GLU A 20 12.450 8.561 1.154 1.00 60.23 H new ATOM 0 HG3 GLU A 20 11.017 7.568 1.332 1.00 60.23 H new ATOM 338 N GLY A 21 15.686 5.654 0.185 1.00 54.45 N ATOM 339 CA GLY A 21 17.082 5.505 0.551 1.00 32.30 C ATOM 340 C GLY A 21 18.016 5.723 -0.623 1.00 11.25 C ATOM 341 O GLY A 21 19.138 6.200 -0.450 1.00 62.25 O ATOM 0 H GLY A 21 15.189 4.778 0.023 1.00 54.45 H new ATOM 0 HA2 GLY A 21 17.325 6.215 1.341 1.00 32.30 H new ATOM 0 HA3 GLY A 21 17.243 4.507 0.959 1.00 32.30 H new ATOM 345 N ILE A 22 17.554 5.373 -1.818 1.00 35.11 N ATOM 346 CA ILE A 22 18.356 5.533 -3.024 1.00 3.11 C ATOM 347 C ILE A 22 18.397 6.992 -3.467 1.00 62.54 C ATOM 348 O ILE A 22 19.300 7.404 -4.195 1.00 54.51 O ATOM 349 CB ILE A 22 17.814 4.672 -4.180 1.00 31.22 C ATOM 350 CG1 ILE A 22 17.786 3.196 -3.776 1.00 0.32 C ATOM 351 CG2 ILE A 22 18.660 4.869 -5.429 1.00 74.30 C ATOM 352 CD1 ILE A 22 16.941 2.336 -4.688 1.00 74.24 C ATOM 0 H ILE A 22 16.628 4.976 -1.977 1.00 35.11 H new ATOM 0 HA ILE A 22 19.365 5.202 -2.778 1.00 3.11 H new ATOM 0 HB ILE A 22 16.795 4.988 -4.402 1.00 31.22 H new ATOM 0 HG12 ILE A 22 18.806 2.810 -3.768 1.00 0.32 H new ATOM 0 HG13 ILE A 22 17.406 3.114 -2.758 1.00 0.32 H new ATOM 0 HG21 ILE A 22 18.264 4.254 -6.237 1.00 74.30 H new ATOM 0 HG22 ILE A 22 18.633 5.918 -5.725 1.00 74.30 H new ATOM 0 HG23 ILE A 22 19.689 4.577 -5.221 1.00 74.30 H new ATOM 0 HD11 ILE A 22 16.967 1.303 -4.341 1.00 74.24 H new ATOM 0 HD12 ILE A 22 15.912 2.696 -4.677 1.00 74.24 H new ATOM 0 HD13 ILE A 22 17.333 2.388 -5.704 1.00 74.24 H new ATOM 364 N ALA A 23 17.414 7.767 -3.022 1.00 45.50 N ATOM 365 CA ALA A 23 17.340 9.181 -3.370 1.00 1.14 C ATOM 366 C ALA A 23 18.403 9.985 -2.629 1.00 2.21 C ATOM 367 O ALA A 23 18.993 10.912 -3.185 1.00 10.21 O ATOM 368 CB ALA A 23 15.954 9.728 -3.063 1.00 74.43 C ATOM 0 H ALA A 23 16.658 7.440 -2.420 1.00 45.50 H new ATOM 0 HA ALA A 23 17.528 9.277 -4.439 1.00 1.14 H new ATOM 0 HB1 ALA A 23 15.913 10.785 -3.328 1.00 74.43 H new ATOM 0 HB2 ALA A 23 15.210 9.180 -3.641 1.00 74.43 H new ATOM 0 HB3 ALA A 23 15.744 9.612 -2.000 1.00 74.43 H new ATOM 374 N ILE A 24 18.642 9.625 -1.372 1.00 62.05 N ATOM 375 CA ILE A 24 19.635 10.313 -0.557 1.00 12.44 C ATOM 376 C ILE A 24 21.011 9.675 -0.710 1.00 60.11 C ATOM 377 O ILE A 24 22.035 10.336 -0.543 1.00 4.02 O ATOM 378 CB ILE A 24 19.242 10.307 0.932 1.00 13.45 C ATOM 379 CG1 ILE A 24 19.196 8.874 1.465 1.00 72.44 C ATOM 380 CG2 ILE A 24 17.898 10.994 1.128 1.00 3.13 C ATOM 381 CD1 ILE A 24 20.501 8.413 2.074 1.00 4.21 C ATOM 0 H ILE A 24 18.162 8.861 -0.897 1.00 62.05 H new ATOM 0 HA ILE A 24 19.674 11.343 -0.911 1.00 12.44 H new ATOM 0 HB ILE A 24 19.996 10.859 1.493 1.00 13.45 H new ATOM 0 HG12 ILE A 24 18.408 8.799 2.215 1.00 72.44 H new ATOM 0 HG13 ILE A 24 18.927 8.201 0.651 1.00 72.44 H new ATOM 0 HG21 ILE A 24 17.634 10.982 2.185 1.00 3.13 H new ATOM 0 HG22 ILE A 24 17.963 12.026 0.782 1.00 3.13 H new ATOM 0 HG23 ILE A 24 17.133 10.467 0.557 1.00 3.13 H new ATOM 0 HD11 ILE A 24 20.394 7.389 2.431 1.00 4.21 H new ATOM 0 HD12 ILE A 24 21.289 8.455 1.322 1.00 4.21 H new ATOM 0 HD13 ILE A 24 20.762 9.063 2.909 1.00 4.21 H new ATOM 393 N ALA A 25 21.027 8.385 -1.031 1.00 55.33 N ATOM 394 CA ALA A 25 22.277 7.658 -1.211 1.00 72.05 C ATOM 395 C ALA A 25 23.062 8.202 -2.400 1.00 73.45 C ATOM 396 O ALA A 25 24.293 8.200 -2.396 1.00 61.22 O ATOM 397 CB ALA A 25 22.002 6.173 -1.393 1.00 33.52 C ATOM 0 H ALA A 25 20.188 7.822 -1.172 1.00 55.33 H new ATOM 0 HA ALA A 25 22.882 7.797 -0.315 1.00 72.05 H new ATOM 0 HB1 ALA A 25 22.945 5.642 -1.526 1.00 33.52 H new ATOM 0 HB2 ALA A 25 21.490 5.787 -0.512 1.00 33.52 H new ATOM 0 HB3 ALA A 25 21.374 6.024 -2.272 1.00 33.52 H new ATOM 403 N ILE A 26 22.342 8.665 -3.417 1.00 11.15 N ATOM 404 CA ILE A 26 22.972 9.212 -4.612 1.00 30.12 C ATOM 405 C ILE A 26 23.073 10.731 -4.534 1.00 14.50 C ATOM 406 O ILE A 26 23.927 11.340 -5.178 1.00 74.11 O ATOM 407 CB ILE A 26 22.196 8.825 -5.885 1.00 21.45 C ATOM 408 CG1 ILE A 26 22.003 7.308 -5.948 1.00 54.15 C ATOM 409 CG2 ILE A 26 22.926 9.323 -7.122 1.00 44.54 C ATOM 410 CD1 ILE A 26 23.292 6.528 -5.813 1.00 14.21 C ATOM 0 H ILE A 26 21.322 8.672 -3.437 1.00 11.15 H new ATOM 0 HA ILE A 26 23.974 8.786 -4.663 1.00 30.12 H new ATOM 0 HB ILE A 26 21.214 9.297 -5.853 1.00 21.45 H new ATOM 0 HG12 ILE A 26 21.319 7.004 -5.156 1.00 54.15 H new ATOM 0 HG13 ILE A 26 21.529 7.049 -6.895 1.00 54.15 H new ATOM 0 HG21 ILE A 26 22.365 9.042 -8.013 1.00 44.54 H new ATOM 0 HG22 ILE A 26 23.017 10.408 -7.078 1.00 44.54 H new ATOM 0 HG23 ILE A 26 23.920 8.877 -7.163 1.00 44.54 H new ATOM 0 HD11 ILE A 26 23.079 5.460 -5.867 1.00 14.21 H new ATOM 0 HD12 ILE A 26 23.970 6.804 -6.621 1.00 14.21 H new ATOM 0 HD13 ILE A 26 23.757 6.757 -4.854 1.00 14.21 H new ATOM 422 N GLN A 27 22.196 11.337 -3.740 1.00 11.23 N ATOM 423 CA GLN A 27 22.187 12.786 -3.577 1.00 2.22 C ATOM 424 C GLN A 27 23.550 13.290 -3.114 1.00 42.11 C ATOM 425 O GLN A 27 23.909 14.444 -3.348 1.00 32.54 O ATOM 426 CB GLN A 27 21.109 13.201 -2.574 1.00 3.40 C ATOM 427 CG GLN A 27 21.043 14.702 -2.338 1.00 25.31 C ATOM 428 CD GLN A 27 20.545 15.462 -3.551 1.00 32.00 C ATOM 429 OE1 GLN A 27 21.260 16.289 -4.117 1.00 23.00 O ATOM 430 NE2 GLN A 27 19.311 15.185 -3.957 1.00 43.44 N ATOM 0 H GLN A 27 21.483 10.847 -3.200 1.00 11.23 H new ATOM 0 HA GLN A 27 21.964 13.234 -4.545 1.00 2.22 H new ATOM 0 HB2 GLN A 27 20.139 12.855 -2.931 1.00 3.40 H new ATOM 0 HB3 GLN A 27 21.296 12.700 -1.624 1.00 3.40 H new ATOM 0 HG2 GLN A 27 20.386 14.904 -1.492 1.00 25.31 H new ATOM 0 HG3 GLN A 27 22.034 15.067 -2.067 1.00 25.31 H new ATOM 0 HE21 GLN A 27 18.753 14.492 -3.458 1.00 43.44 H new ATOM 0 HE22 GLN A 27 18.921 15.665 -4.768 1.00 43.44 H new ATOM 439 N GLY A 28 24.306 12.417 -2.456 1.00 25.24 N ATOM 440 CA GLY A 28 25.621 12.792 -1.970 1.00 5.30 C ATOM 441 C GLY A 28 26.694 11.799 -2.373 1.00 54.50 C ATOM 442 O GLY A 28 27.731 11.697 -1.720 1.00 63.42 O ATOM 0 H GLY A 28 24.031 11.456 -2.251 1.00 25.24 H new ATOM 0 HA2 GLY A 28 25.880 13.778 -2.356 1.00 5.30 H new ATOM 0 HA3 GLY A 28 25.594 12.872 -0.883 1.00 5.30 H new ATOM 446 N GLY A 29 26.442 11.064 -3.452 1.00 41.52 N ATOM 447 CA GLY A 29 27.403 10.083 -3.922 1.00 14.04 C ATOM 448 C GLY A 29 28.588 10.720 -4.620 1.00 75.44 C ATOM 449 O GLY A 29 29.689 10.796 -4.076 1.00 21.31 O ATOM 0 H GLY A 29 25.590 11.130 -4.009 1.00 41.52 H new ATOM 0 HA2 GLY A 29 27.757 9.493 -3.077 1.00 14.04 H new ATOM 0 HA3 GLY A 29 26.909 9.394 -4.607 1.00 14.04 H new ATOM 453 N PRO A 30 28.368 11.190 -5.857 1.00 75.43 N ATOM 454 CA PRO A 30 29.415 11.830 -6.659 1.00 33.13 C ATOM 455 C PRO A 30 29.815 13.193 -6.106 1.00 4.40 C ATOM 456 O PRO A 30 30.926 13.668 -6.343 1.00 64.24 O ATOM 457 CB PRO A 30 28.765 11.981 -8.036 1.00 55.32 C ATOM 458 CG PRO A 30 27.301 12.020 -7.762 1.00 12.21 C ATOM 459 CD PRO A 30 27.079 11.133 -6.568 1.00 64.45 C ATOM 0 HA PRO A 30 30.335 11.246 -6.669 1.00 33.13 H new ATOM 0 HB2 PRO A 30 29.099 12.891 -8.534 1.00 55.32 H new ATOM 0 HB3 PRO A 30 29.023 11.148 -8.689 1.00 55.32 H new ATOM 0 HG2 PRO A 30 26.969 13.038 -7.559 1.00 12.21 H new ATOM 0 HG3 PRO A 30 26.733 11.665 -8.622 1.00 12.21 H new ATOM 0 HD2 PRO A 30 26.260 11.494 -5.946 1.00 64.45 H new ATOM 0 HD3 PRO A 30 26.828 10.115 -6.865 1.00 64.45 H new ATOM 467 N ARG A 31 28.904 13.819 -5.368 1.00 21.42 N ATOM 468 CA ARG A 31 29.163 15.128 -4.782 1.00 10.30 C ATOM 469 C ARG A 31 30.136 15.018 -3.612 1.00 22.10 C ATOM 470 O ARG A 31 31.323 14.751 -3.802 1.00 51.22 O ATOM 471 CB ARG A 31 27.855 15.768 -4.313 1.00 1.24 C ATOM 472 CG ARG A 31 27.664 17.194 -4.804 1.00 74.44 C ATOM 473 CD ARG A 31 26.755 17.986 -3.877 1.00 24.41 C ATOM 474 NE ARG A 31 27.511 18.877 -3.001 1.00 51.53 N ATOM 475 CZ ARG A 31 26.996 19.461 -1.925 1.00 34.32 C ATOM 476 NH1 ARG A 31 25.730 19.247 -1.593 1.00 30.33 N ATOM 477 NH2 ARG A 31 27.747 20.259 -1.178 1.00 11.52 N ATOM 0 H ARG A 31 27.980 13.440 -5.162 1.00 21.42 H new ATOM 0 HA ARG A 31 29.614 15.758 -5.549 1.00 10.30 H new ATOM 0 HB2 ARG A 31 27.019 15.159 -4.657 1.00 1.24 H new ATOM 0 HB3 ARG A 31 27.827 15.761 -3.223 1.00 1.24 H new ATOM 0 HG2 ARG A 31 28.633 17.688 -4.875 1.00 74.44 H new ATOM 0 HG3 ARG A 31 27.239 17.180 -5.808 1.00 74.44 H new ATOM 0 HD2 ARG A 31 26.053 18.571 -4.471 1.00 24.41 H new ATOM 0 HD3 ARG A 31 26.165 17.297 -3.272 1.00 24.41 H new ATOM 0 HE ARG A 31 28.488 19.061 -3.228 1.00 51.53 H new ATOM 0 HH11 ARG A 31 25.150 18.633 -2.164 1.00 30.33 H new ATOM 0 HH12 ARG A 31 25.337 19.697 -0.766 1.00 30.33 H new ATOM 0 HH21 ARG A 31 28.721 20.425 -1.430 1.00 11.52 H new ATOM 0 HH22 ARG A 31 27.350 20.707 -0.352 1.00 11.52 H new TER 491 ARG A 31