USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 4 LYS NZ :NH3+ 163:sc= -0.0698 (180deg=-0.303) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.17) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.056 -4.607 -3.800 1.00 61.14 N ATOM 29 CA CYS A 3 5.441 -4.975 -4.068 1.00 54.52 C ATOM 30 C CYS A 3 5.551 -5.765 -5.369 1.00 4.43 C ATOM 31 O CYS A 3 4.547 -6.205 -5.929 1.00 45.13 O ATOM 32 CB CYS A 3 6.005 -5.800 -2.909 1.00 25.33 C ATOM 33 SG CYS A 3 5.116 -7.361 -2.605 1.00 61.41 S ATOM 0 HA CYS A 3 6.022 -4.058 -4.169 1.00 54.52 H new ATOM 0 HB2 CYS A 3 7.052 -6.024 -3.113 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.979 -5.197 -2.001 1.00 25.33 H new ATOM 38 N LYS A 4 6.780 -5.941 -5.845 1.00 51.35 N ATOM 39 CA LYS A 4 7.024 -6.678 -7.078 1.00 63.21 C ATOM 40 C LYS A 4 6.517 -8.112 -6.965 1.00 14.51 C ATOM 41 O LYS A 4 6.084 -8.545 -5.898 1.00 75.33 O ATOM 42 CB LYS A 4 8.519 -6.680 -7.409 1.00 74.44 C ATOM 43 CG LYS A 4 8.907 -5.671 -8.475 1.00 52.44 C ATOM 44 CD LYS A 4 8.532 -4.257 -8.068 1.00 1.14 C ATOM 45 CE LYS A 4 9.065 -3.231 -9.056 1.00 12.25 C ATOM 46 NZ LYS A 4 8.792 -1.836 -8.611 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.622 -5.583 -5.394 1.00 51.35 H new ATOM 0 HA LYS A 4 6.480 -6.181 -7.881 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.084 -6.472 -6.500 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.808 -7.677 -7.742 1.00 74.44 H new ATOM 0 HG2 LYS A 4 9.981 -5.726 -8.655 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.413 -5.924 -9.413 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.447 -4.172 -8.003 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.928 -4.046 -7.075 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.139 -3.369 -9.178 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.609 -3.396 -10.032 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.402 -1.178 -9.137 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.795 -1.603 -8.792 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 8.988 -1.752 -7.593 1.00 43.31 H new ATOM 60 N GLY A 5 6.573 -8.845 -8.072 1.00 61.21 N ATOM 61 CA GLY A 5 6.117 -10.223 -8.076 1.00 24.52 C ATOM 62 C GLY A 5 7.241 -11.206 -8.338 1.00 12.03 C ATOM 63 O GLY A 5 8.268 -11.182 -7.658 1.00 44.11 O ATOM 0 H GLY A 5 6.927 -8.509 -8.968 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.655 -10.452 -7.116 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.347 -10.345 -8.838 1.00 24.52 H new ATOM 67 N PHE A 6 7.048 -12.074 -9.325 1.00 74.41 N ATOM 68 CA PHE A 6 8.053 -13.071 -9.674 1.00 14.12 C ATOM 69 C PHE A 6 8.596 -12.827 -11.079 1.00 20.32 C ATOM 70 O PHE A 6 9.767 -13.087 -11.357 1.00 30.10 O ATOM 71 CB PHE A 6 7.459 -14.479 -9.581 1.00 62.42 C ATOM 72 CG PHE A 6 8.358 -15.546 -10.136 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.696 -15.597 -9.779 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.866 -16.499 -11.013 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.526 -16.579 -10.287 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.692 -17.482 -11.525 1.00 4.40 C ATOM 77 CZ PHE A 6 10.023 -17.523 -11.161 1.00 31.41 C ATOM 0 H PHE A 6 6.205 -12.107 -9.898 1.00 74.41 H new ATOM 0 HA PHE A 6 8.877 -12.984 -8.965 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.242 -14.705 -8.537 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.510 -14.500 -10.116 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.095 -14.861 -9.096 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.825 -16.474 -11.300 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.567 -16.608 -10.001 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.296 -18.218 -12.210 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.669 -18.291 -11.559 1.00 31.41 H new ATOM 87 N TRP A 7 7.737 -12.328 -11.960 1.00 11.32 N ATOM 88 CA TRP A 7 8.130 -12.049 -13.337 1.00 4.43 C ATOM 89 C TRP A 7 8.276 -10.549 -13.569 1.00 5.24 C ATOM 90 O TRP A 7 8.548 -10.107 -14.685 1.00 41.31 O ATOM 91 CB TRP A 7 7.102 -12.630 -14.309 1.00 72.42 C ATOM 92 CG TRP A 7 7.584 -12.671 -15.728 1.00 54.44 C ATOM 93 CD1 TRP A 7 6.966 -12.130 -16.820 1.00 11.44 C ATOM 94 CD2 TRP A 7 8.783 -13.288 -16.209 1.00 32.22 C ATOM 95 NE1 TRP A 7 7.709 -12.374 -17.950 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.829 -13.082 -17.601 1.00 53.24 C ATOM 97 CE3 TRP A 7 9.824 -13.993 -15.598 1.00 11.41 C ATOM 98 CZ2 TRP A 7 9.874 -13.555 -18.390 1.00 5.53 C ATOM 99 CZ3 TRP A 7 10.860 -14.463 -16.381 1.00 41.22 C ATOM 100 CH2 TRP A 7 10.880 -14.243 -17.765 1.00 75.31 C ATOM 0 H TRP A 7 6.764 -12.108 -11.746 1.00 11.32 H new ATOM 0 HA TRP A 7 9.096 -12.520 -13.515 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.842 -13.640 -13.992 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.189 -12.036 -14.260 1.00 72.42 H new ATOM 0 HD1 TRP A 7 6.031 -11.590 -16.798 1.00 11.44 H new ATOM 0 HE1 TRP A 7 7.466 -12.076 -18.895 1.00 40.53 H new ATOM 0 HE3 TRP A 7 9.818 -14.167 -14.532 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 9.891 -13.386 -19.456 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 11.669 -15.010 -15.919 1.00 41.22 H new ATOM 0 HH2 TRP A 7 11.704 -14.623 -18.350 1.00 75.31 H new ATOM 111 N LYS A 8 8.095 -9.771 -12.508 1.00 51.55 N ATOM 112 CA LYS A 8 8.209 -8.320 -12.594 1.00 1.40 C ATOM 113 C LYS A 8 9.648 -7.903 -12.874 1.00 33.31 C ATOM 114 O LYS A 8 10.545 -8.743 -12.949 1.00 34.14 O ATOM 115 CB LYS A 8 7.721 -7.672 -11.296 1.00 74.13 C ATOM 116 CG LYS A 8 6.209 -7.592 -11.187 1.00 62.42 C ATOM 117 CD LYS A 8 5.616 -6.719 -12.281 1.00 54.31 C ATOM 118 CE LYS A 8 4.168 -6.359 -11.983 1.00 64.31 C ATOM 119 NZ LYS A 8 4.062 -5.142 -11.132 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.868 -10.121 -11.577 1.00 51.55 H new ATOM 0 HA LYS A 8 7.584 -7.979 -13.420 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.108 -8.238 -10.449 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.136 -6.667 -11.224 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.785 -8.594 -11.250 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.934 -7.191 -10.211 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.206 -5.808 -12.380 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.673 -7.241 -13.236 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.635 -6.195 -12.919 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.682 -7.196 -11.482 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 3.060 -4.930 -10.952 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.549 -5.307 -10.228 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 4.503 -4.337 -11.621 1.00 3.33 H new ATOM 133 N SER A 9 9.864 -6.600 -13.026 1.00 2.23 N ATOM 134 CA SER A 9 11.195 -6.072 -13.300 1.00 24.10 C ATOM 135 C SER A 9 11.743 -5.324 -12.088 1.00 72.15 C ATOM 136 O SER A 9 11.116 -4.394 -11.581 1.00 12.02 O ATOM 137 CB SER A 9 11.157 -5.140 -14.513 1.00 32.24 C ATOM 138 OG SER A 9 10.510 -5.759 -15.612 1.00 32.31 O ATOM 0 H SER A 9 9.134 -5.891 -12.964 1.00 2.23 H new ATOM 0 HA SER A 9 11.855 -6.912 -13.516 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.636 -4.219 -14.252 1.00 32.24 H new ATOM 0 HB3 SER A 9 12.173 -4.862 -14.794 1.00 32.24 H new ATOM 0 HG SER A 9 10.497 -5.142 -16.374 1.00 32.31 H new ATOM 144 N CYS A 10 12.918 -5.740 -11.627 1.00 31.30 N ATOM 145 CA CYS A 10 13.553 -5.112 -10.474 1.00 0.04 C ATOM 146 C CYS A 10 15.048 -4.920 -10.714 1.00 71.24 C ATOM 147 O CYS A 10 15.630 -5.542 -11.603 1.00 63.40 O ATOM 148 CB CYS A 10 13.332 -5.960 -9.220 1.00 71.41 C ATOM 149 SG CYS A 10 14.304 -7.500 -9.182 1.00 71.51 S ATOM 0 H CYS A 10 13.450 -6.509 -12.034 1.00 31.30 H new ATOM 0 HA CYS A 10 13.097 -4.133 -10.328 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.582 -5.364 -8.343 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.274 -6.209 -9.145 1.00 71.41 H new ATOM 154 N VAL A 11 15.662 -4.054 -9.915 1.00 11.35 N ATOM 155 CA VAL A 11 17.089 -3.779 -10.039 1.00 21.30 C ATOM 156 C VAL A 11 17.859 -4.323 -8.841 1.00 12.42 C ATOM 157 O VAL A 11 17.316 -4.500 -7.750 1.00 64.05 O ATOM 158 CB VAL A 11 17.361 -2.268 -10.167 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.008 -1.778 -11.563 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.586 -1.497 -9.109 1.00 21.03 C ATOM 0 H VAL A 11 15.194 -3.531 -9.175 1.00 11.35 H new ATOM 0 HA VAL A 11 17.430 -4.280 -10.945 1.00 21.30 H new ATOM 0 HB VAL A 11 18.425 -2.092 -10.006 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.207 -0.709 -11.634 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.612 -2.309 -12.299 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.952 -1.965 -11.758 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.789 -0.431 -9.213 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.519 -1.677 -9.237 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.894 -1.830 -8.118 1.00 21.03 H new ATOM 170 N PRO A 12 19.156 -4.596 -9.046 1.00 12.43 N ATOM 171 CA PRO A 12 20.031 -5.124 -7.994 1.00 32.44 C ATOM 172 C PRO A 12 20.318 -4.092 -6.908 1.00 74.42 C ATOM 173 O PRO A 12 20.673 -2.952 -7.200 1.00 32.53 O ATOM 174 CB PRO A 12 21.316 -5.480 -8.746 1.00 14.43 C ATOM 175 CG PRO A 12 21.314 -4.590 -9.941 1.00 24.34 C ATOM 176 CD PRO A 12 19.870 -4.409 -10.321 1.00 32.14 C ATOM 0 HA PRO A 12 19.579 -5.968 -7.473 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.197 -5.310 -8.127 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.327 -6.531 -9.035 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.781 -3.631 -9.714 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.880 -5.035 -10.760 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.686 -3.421 -10.743 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.556 -5.138 -11.068 1.00 32.14 H new ATOM 184 N GLY A 13 20.161 -4.503 -5.653 1.00 4.33 N ATOM 185 CA GLY A 13 20.409 -3.602 -4.542 1.00 32.52 C ATOM 186 C GLY A 13 19.127 -3.076 -3.927 1.00 64.23 C ATOM 187 O GLY A 13 19.088 -2.750 -2.740 1.00 14.33 O ATOM 0 H GLY A 13 19.867 -5.442 -5.386 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.988 -4.122 -3.779 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.014 -2.763 -4.886 1.00 32.52 H new ATOM 191 N LYS A 14 18.076 -2.990 -4.734 1.00 0.04 N ATOM 192 CA LYS A 14 16.786 -2.499 -4.264 1.00 54.41 C ATOM 193 C LYS A 14 15.977 -3.623 -3.626 1.00 4.00 C ATOM 194 O LYS A 14 15.457 -3.475 -2.521 1.00 23.42 O ATOM 195 CB LYS A 14 15.998 -1.883 -5.422 1.00 54.03 C ATOM 196 CG LYS A 14 16.346 -0.429 -5.688 1.00 64.22 C ATOM 197 CD LYS A 14 17.797 -0.271 -6.113 1.00 44.52 C ATOM 198 CE LYS A 14 18.028 1.053 -6.826 1.00 40.23 C ATOM 199 NZ LYS A 14 19.462 1.251 -7.175 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.092 -3.254 -5.719 1.00 0.04 H new ATOM 0 HA LYS A 14 16.969 -1.733 -3.510 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.183 -2.463 -6.326 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.932 -1.959 -5.207 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.693 -0.034 -6.466 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.163 0.160 -4.789 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.442 -0.331 -5.237 1.00 44.52 H new ATOM 0 HD3 LYS A 14 18.076 -1.094 -6.771 1.00 44.52 H new ATOM 0 HE2 LYS A 14 17.425 1.087 -7.733 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.693 1.872 -6.190 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 19.579 2.164 -7.659 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 20.035 1.244 -6.307 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 19.776 0.484 -7.803 1.00 23.42 H new ATOM 213 N ASN A 15 15.875 -4.747 -4.328 1.00 73.20 N ATOM 214 CA ASN A 15 15.129 -5.896 -3.828 1.00 14.34 C ATOM 215 C ASN A 15 13.653 -5.552 -3.655 1.00 64.14 C ATOM 216 O ASN A 15 13.064 -5.816 -2.609 1.00 51.44 O ATOM 217 CB ASN A 15 15.713 -6.370 -2.496 1.00 54.45 C ATOM 218 CG ASN A 15 17.228 -6.292 -2.468 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.905 -6.861 -3.325 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.766 -5.585 -1.482 1.00 32.42 N ATOM 0 H ASN A 15 16.300 -4.887 -5.245 1.00 73.20 H new ATOM 0 HA ASN A 15 15.214 -6.699 -4.560 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.306 -5.763 -1.687 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.401 -7.398 -2.311 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.780 -5.496 -1.412 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.166 -5.130 -0.794 1.00 32.42 H new ATOM 227 N GLU A 16 13.063 -4.963 -4.691 1.00 32.33 N ATOM 228 CA GLU A 16 11.656 -4.584 -4.653 1.00 13.41 C ATOM 229 C GLU A 16 10.766 -5.811 -4.472 1.00 64.50 C ATOM 230 O GLU A 16 9.646 -5.712 -3.970 1.00 74.33 O ATOM 231 CB GLU A 16 11.269 -3.844 -5.934 1.00 71.25 C ATOM 232 CG GLU A 16 12.263 -2.768 -6.341 1.00 14.43 C ATOM 233 CD GLU A 16 11.657 -1.735 -7.270 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.964 -0.823 -6.773 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.877 -1.838 -8.494 1.00 53.21 O ATOM 0 H GLU A 16 13.537 -4.738 -5.566 1.00 32.33 H new ATOM 0 HA GLU A 16 11.508 -3.921 -3.801 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.175 -4.565 -6.746 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.288 -3.388 -5.798 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.640 -2.271 -5.447 1.00 14.43 H new ATOM 0 HG3 GLU A 16 13.118 -3.235 -6.831 1.00 14.43 H new ATOM 242 N CYS A 17 11.272 -6.967 -4.886 1.00 11.40 N ATOM 243 CA CYS A 17 10.526 -8.214 -4.773 1.00 22.31 C ATOM 244 C CYS A 17 10.015 -8.414 -3.348 1.00 74.41 C ATOM 245 O CYS A 17 10.534 -7.822 -2.401 1.00 72.35 O ATOM 246 CB CYS A 17 11.404 -9.398 -5.182 1.00 4.44 C ATOM 247 SG CYS A 17 11.915 -9.376 -6.931 1.00 32.42 S ATOM 0 H CYS A 17 12.197 -7.066 -5.304 1.00 11.40 H new ATOM 0 HA CYS A 17 9.669 -8.158 -5.444 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.295 -9.410 -4.554 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.863 -10.323 -4.984 1.00 4.44 H new ATOM 252 N CYS A 18 8.994 -9.252 -3.205 1.00 55.14 N ATOM 253 CA CYS A 18 8.411 -9.531 -1.898 1.00 24.25 C ATOM 254 C CYS A 18 9.344 -10.403 -1.061 1.00 71.35 C ATOM 255 O CYS A 18 10.320 -10.954 -1.572 1.00 42.53 O ATOM 256 CB CYS A 18 7.056 -10.222 -2.057 1.00 74.34 C ATOM 257 SG CYS A 18 5.793 -9.201 -2.882 1.00 70.23 S ATOM 0 H CYS A 18 8.553 -9.750 -3.978 1.00 55.14 H new ATOM 0 HA CYS A 18 8.268 -8.582 -1.382 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.194 -11.141 -2.626 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.689 -10.509 -1.072 1.00 74.34 H new ATOM 262 N SER A 19 9.036 -10.524 0.226 1.00 22.25 N ATOM 263 CA SER A 19 9.848 -11.326 1.134 1.00 43.45 C ATOM 264 C SER A 19 9.958 -12.764 0.638 1.00 70.33 C ATOM 265 O SER A 19 8.968 -13.368 0.226 1.00 11.24 O ATOM 266 CB SER A 19 9.249 -11.303 2.542 1.00 33.12 C ATOM 267 OG SER A 19 9.950 -12.178 3.409 1.00 24.23 O ATOM 0 H SER A 19 8.230 -10.077 0.664 1.00 22.25 H new ATOM 0 HA SER A 19 10.848 -10.894 1.166 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.283 -10.288 2.939 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.199 -11.593 2.499 1.00 33.12 H new ATOM 0 HG SER A 19 9.549 -12.144 4.303 1.00 24.23 H new ATOM 273 N GLY A 20 11.171 -13.308 0.682 1.00 54.32 N ATOM 274 CA GLY A 20 11.389 -14.671 0.234 1.00 63.31 C ATOM 275 C GLY A 20 11.867 -14.739 -1.203 1.00 44.33 C ATOM 276 O GLY A 20 12.421 -15.752 -1.632 1.00 41.02 O ATOM 0 H GLY A 20 12.006 -12.829 1.020 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.124 -15.150 0.881 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.462 -15.235 0.332 1.00 63.31 H new ATOM 280 N TYR A 21 11.650 -13.662 -1.948 1.00 22.43 N ATOM 281 CA TYR A 21 12.059 -13.606 -3.347 1.00 33.31 C ATOM 282 C TYR A 21 13.401 -12.895 -3.494 1.00 73.24 C ATOM 283 O TYR A 21 13.714 -11.974 -2.741 1.00 45.31 O ATOM 284 CB TYR A 21 10.996 -12.891 -4.182 1.00 52.44 C ATOM 285 CG TYR A 21 9.691 -13.649 -4.281 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.864 -13.794 -3.175 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.287 -14.223 -5.480 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.671 -14.486 -3.260 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.096 -14.915 -5.576 1.00 54.23 C ATOM 290 CZ TYR A 21 7.292 -15.045 -4.462 1.00 12.33 C ATOM 291 OH TYR A 21 6.106 -15.736 -4.552 1.00 53.32 O ATOM 0 H TYR A 21 11.193 -12.816 -1.608 1.00 22.43 H new ATOM 0 HA TYR A 21 12.169 -14.628 -3.709 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.804 -11.910 -3.747 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.386 -12.724 -5.186 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.158 -13.358 -2.232 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.916 -14.126 -6.353 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.039 -14.588 -2.390 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.796 -15.352 -6.517 1.00 54.23 H new ATOM 0 HH TYR A 21 5.988 -16.065 -5.468 1.00 53.32 H new ATOM 301 N ALA A 22 14.189 -13.330 -4.473 1.00 51.33 N ATOM 302 CA ALA A 22 15.496 -12.735 -4.722 1.00 3.12 C ATOM 303 C ALA A 22 15.498 -11.942 -6.025 1.00 1.44 C ATOM 304 O ALA A 22 14.584 -12.065 -6.840 1.00 35.51 O ATOM 305 CB ALA A 22 16.569 -13.813 -4.755 1.00 41.01 C ATOM 0 H ALA A 22 13.945 -14.092 -5.106 1.00 51.33 H new ATOM 0 HA ALA A 22 15.716 -12.045 -3.907 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.540 -13.354 -4.942 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.592 -14.333 -3.797 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.345 -14.525 -5.549 1.00 41.01 H new ATOM 311 N CYS A 23 16.531 -11.127 -6.214 1.00 21.01 N ATOM 312 CA CYS A 23 16.653 -10.313 -7.417 1.00 23.22 C ATOM 313 C CYS A 23 17.879 -10.720 -8.227 1.00 64.21 C ATOM 314 O CYS A 23 18.956 -10.942 -7.674 1.00 75.42 O ATOM 315 CB CYS A 23 16.740 -8.831 -7.048 1.00 63.31 C ATOM 316 SG CYS A 23 15.189 -7.909 -7.299 1.00 53.32 S ATOM 0 H CYS A 23 17.296 -11.013 -5.549 1.00 21.01 H new ATOM 0 HA CYS A 23 15.765 -10.477 -8.028 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.036 -8.745 -6.003 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.527 -8.366 -7.642 1.00 63.31 H new ATOM 321 N SER A 24 17.709 -10.815 -9.542 1.00 62.22 N ATOM 322 CA SER A 24 18.801 -11.198 -10.429 1.00 42.32 C ATOM 323 C SER A 24 19.109 -10.083 -11.424 1.00 4.53 C ATOM 324 O SER A 24 18.297 -9.773 -12.296 1.00 35.33 O ATOM 325 CB SER A 24 18.450 -12.484 -11.179 1.00 23.52 C ATOM 326 OG SER A 24 19.521 -13.411 -11.133 1.00 60.13 O ATOM 0 H SER A 24 16.825 -10.632 -10.017 1.00 62.22 H new ATOM 0 HA SER A 24 19.688 -11.372 -9.819 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.558 -12.932 -10.741 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.212 -12.250 -12.217 1.00 23.52 H new ATOM 0 HG SER A 24 19.270 -14.225 -11.618 1.00 60.13 H new ATOM 332 N SER A 25 20.288 -9.486 -11.287 1.00 53.21 N ATOM 333 CA SER A 25 20.704 -8.403 -12.171 1.00 62.51 C ATOM 334 C SER A 25 21.013 -8.931 -13.569 1.00 52.10 C ATOM 335 O SER A 25 20.982 -8.184 -14.547 1.00 0.11 O ATOM 336 CB SER A 25 21.932 -7.692 -11.598 1.00 3.21 C ATOM 337 OG SER A 25 23.129 -8.322 -12.021 1.00 24.10 O ATOM 0 H SER A 25 20.972 -9.734 -10.572 1.00 53.21 H new ATOM 0 HA SER A 25 19.882 -7.691 -12.245 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.934 -6.649 -11.916 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.882 -7.693 -10.509 1.00 3.21 H new ATOM 0 HG SER A 25 23.899 -7.848 -11.643 1.00 24.10 H new ATOM 343 N ARG A 26 21.312 -10.224 -13.654 1.00 62.31 N ATOM 344 CA ARG A 26 21.627 -10.852 -14.930 1.00 24.03 C ATOM 345 C ARG A 26 20.545 -10.558 -15.964 1.00 71.54 C ATOM 346 O ARG A 26 20.841 -10.172 -17.095 1.00 33.12 O ATOM 347 CB ARG A 26 21.782 -12.365 -14.754 1.00 32.33 C ATOM 348 CG ARG A 26 22.607 -13.024 -15.847 1.00 34.31 C ATOM 349 CD ARG A 26 23.212 -14.335 -15.373 1.00 74.15 C ATOM 350 NE ARG A 26 24.312 -14.124 -14.436 1.00 34.12 N ATOM 351 CZ ARG A 26 25.525 -13.727 -14.802 1.00 62.23 C ATOM 352 NH1 ARG A 26 25.793 -13.499 -16.081 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 26.474 -13.557 -13.890 1.00 25.53 N ATOM 0 H ARG A 26 21.342 -10.856 -12.854 1.00 62.31 H new ATOM 0 HA ARG A 26 22.569 -10.436 -15.288 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.248 -12.564 -13.789 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.793 -12.823 -14.731 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.979 -13.206 -16.719 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.402 -12.348 -16.162 1.00 34.31 H new ATOM 0 HD2 ARG A 26 22.440 -14.939 -14.896 1.00 74.15 H new ATOM 0 HD3 ARG A 26 23.572 -14.900 -16.233 1.00 74.15 H new ATOM 0 HE ARG A 26 24.139 -14.291 -13.445 1.00 34.12 H new ATOM 0 HH11 ARG A 26 25.067 -13.629 -16.785 1.00 4.20 H new ATOM 0 HH12 ARG A 26 26.725 -13.194 -16.360 1.00 4.20 H new ATOM 0 HH21 ARG A 26 26.272 -13.731 -12.905 1.00 25.53 H new ATOM 0 HH22 ARG A 26 27.405 -13.252 -14.174 1.00 25.53 H new ATOM 367 N ASP A 27 19.290 -10.743 -15.569 1.00 53.53 N ATOM 368 CA ASP A 27 18.163 -10.497 -16.461 1.00 64.32 C ATOM 369 C ASP A 27 17.299 -9.352 -15.940 1.00 51.53 C ATOM 370 O ASP A 27 16.320 -8.961 -16.576 1.00 70.30 O ATOM 371 CB ASP A 27 17.318 -11.763 -16.611 1.00 24.43 C ATOM 372 CG ASP A 27 17.456 -12.392 -17.984 1.00 71.42 C ATOM 373 OD1 ASP A 27 17.045 -11.750 -18.974 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 17.976 -13.523 -18.069 1.00 61.54 O ATOM 0 H ASP A 27 19.028 -11.063 -14.637 1.00 53.53 H new ATOM 0 HA ASP A 27 18.558 -10.216 -17.437 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.615 -12.486 -15.852 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.271 -11.521 -16.429 1.00 24.43 H new ATOM 379 N LYS A 28 17.666 -8.820 -14.780 1.00 24.22 N ATOM 380 CA LYS A 28 16.925 -7.720 -14.174 1.00 42.13 C ATOM 381 C LYS A 28 15.471 -8.111 -13.934 1.00 72.43 C ATOM 382 O LYS A 28 14.553 -7.406 -14.354 1.00 12.12 O ATOM 383 CB LYS A 28 16.992 -6.480 -15.067 1.00 42.20 C ATOM 384 CG LYS A 28 18.317 -5.741 -14.985 1.00 61.11 C ATOM 385 CD LYS A 28 18.147 -4.258 -15.268 1.00 63.24 C ATOM 386 CE LYS A 28 17.596 -4.017 -16.665 1.00 34.52 C ATOM 387 NZ LYS A 28 18.080 -2.731 -17.238 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.473 -9.133 -14.240 1.00 24.22 H new ATOM 0 HA LYS A 28 17.384 -7.491 -13.212 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.815 -6.777 -16.101 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.188 -5.799 -14.789 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.749 -5.876 -13.993 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.019 -6.171 -15.700 1.00 61.11 H new ATOM 0 HD2 LYS A 28 17.475 -3.820 -14.530 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.108 -3.754 -15.163 1.00 63.24 H new ATOM 0 HE2 LYS A 28 17.890 -4.839 -17.318 1.00 34.52 H new ATOM 0 HE3 LYS A 28 16.507 -4.012 -16.630 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 17.682 -2.604 -18.190 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 17.778 -1.944 -16.629 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 19.118 -2.746 -17.296 1.00 25.10 H new ATOM 401 N TRP A 29 15.268 -9.236 -13.259 1.00 31.41 N ATOM 402 CA TRP A 29 13.924 -9.718 -12.964 1.00 42.43 C ATOM 403 C TRP A 29 13.833 -10.235 -11.532 1.00 31.51 C ATOM 404 O TRP A 29 14.786 -10.123 -10.759 1.00 3.13 O ATOM 405 CB TRP A 29 13.530 -10.824 -13.943 1.00 32.13 C ATOM 406 CG TRP A 29 14.529 -11.939 -14.015 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.525 -12.207 -13.118 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.632 -12.935 -15.038 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.239 -13.308 -13.523 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.711 -13.774 -14.697 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.917 -13.201 -16.209 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.090 -14.857 -15.486 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.294 -14.275 -16.990 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.371 -15.094 -16.626 1.00 64.04 C ATOM 0 H TRP A 29 16.017 -9.832 -12.906 1.00 31.41 H new ATOM 0 HA TRP A 29 13.233 -8.882 -13.074 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.563 -11.231 -13.649 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.406 -10.393 -14.936 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.722 -11.637 -12.222 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.034 -13.713 -13.029 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.084 -12.577 -16.498 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.922 -15.487 -15.208 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.749 -14.488 -17.898 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.639 -15.928 -17.257 1.00 64.04 H new ATOM 425 N CYS A 30 12.682 -10.802 -11.183 1.00 44.54 N ATOM 426 CA CYS A 30 12.468 -11.335 -9.843 1.00 1.53 C ATOM 427 C CYS A 30 12.778 -12.828 -9.798 1.00 31.32 C ATOM 428 O CYS A 30 12.889 -13.484 -10.834 1.00 74.25 O ATOM 429 CB CYS A 30 11.024 -11.088 -9.399 1.00 64.32 C ATOM 430 SG CYS A 30 10.757 -9.469 -8.608 1.00 55.01 S ATOM 0 H CYS A 30 11.884 -10.904 -11.810 1.00 44.54 H new ATOM 0 HA CYS A 30 13.144 -10.820 -9.160 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.369 -11.169 -10.267 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.730 -11.874 -8.703 1.00 64.32 H new ATOM 435 N LYS A 31 12.915 -13.361 -8.588 1.00 1.34 N ATOM 436 CA LYS A 31 13.210 -14.777 -8.404 1.00 53.31 C ATOM 437 C LYS A 31 12.441 -15.343 -7.215 1.00 30.41 C ATOM 438 O LYS A 31 12.159 -14.632 -6.249 1.00 2.12 O ATOM 439 CB LYS A 31 14.712 -14.984 -8.199 1.00 64.22 C ATOM 440 CG LYS A 31 15.569 -14.310 -9.257 1.00 62.34 C ATOM 441 CD LYS A 31 15.378 -14.953 -10.620 1.00 21.52 C ATOM 442 CE LYS A 31 16.557 -15.841 -10.988 1.00 41.12 C ATOM 443 NZ LYS A 31 16.167 -16.908 -11.952 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.826 -12.833 -7.720 1.00 1.34 H new ATOM 0 HA LYS A 31 12.896 -15.307 -9.303 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.992 -14.601 -7.218 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.926 -16.053 -8.197 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.314 -13.252 -9.314 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.619 -14.370 -8.969 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.462 -15.544 -10.619 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.256 -14.177 -11.376 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.350 -15.231 -11.422 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.964 -16.297 -10.086 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.997 -17.492 -12.178 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.429 -17.505 -11.529 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.803 -16.472 -12.823 1.00 11.43 H new ATOM 457 N VAL A 32 12.107 -16.627 -7.288 1.00 34.04 N ATOM 458 CA VAL A 32 11.373 -17.289 -6.216 1.00 65.25 C ATOM 459 C VAL A 32 12.045 -18.598 -5.817 1.00 2.32 C ATOM 460 O VAL A 32 12.412 -19.406 -6.671 1.00 22.20 O ATOM 461 CB VAL A 32 9.916 -17.577 -6.627 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.873 -18.555 -7.791 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.124 -18.109 -5.443 1.00 60.31 C ATOM 0 H VAL A 32 12.333 -17.230 -8.079 1.00 34.04 H new ATOM 0 HA VAL A 32 11.375 -16.609 -5.364 1.00 65.25 H new ATOM 0 HB VAL A 32 9.457 -16.643 -6.951 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.836 -18.746 -8.067 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.403 -18.130 -8.643 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.349 -19.491 -7.498 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.097 -18.307 -5.751 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.580 -19.032 -5.086 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.126 -17.370 -4.642 1.00 60.31 H new ATOM 473 N LEU A 33 12.202 -18.802 -4.515 1.00 35.50 N ATOM 474 CA LEU A 33 12.831 -20.014 -4.001 1.00 75.13 C ATOM 475 C LEU A 33 11.865 -21.194 -4.058 1.00 13.13 C ATOM 476 O LEU A 33 10.690 -21.067 -3.712 1.00 43.41 O ATOM 477 CB LEU A 33 13.302 -19.798 -2.562 1.00 4.12 C ATOM 478 CG LEU A 33 14.227 -18.601 -2.333 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.116 -18.109 -0.898 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.666 -18.968 -2.661 1.00 62.44 C ATOM 0 H LEU A 33 11.903 -18.144 -3.795 1.00 35.50 H new ATOM 0 HA LEU A 33 13.693 -20.240 -4.629 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.424 -19.680 -1.927 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.817 -20.699 -2.230 1.00 4.12 H new ATOM 0 HG LEU A 33 13.918 -17.795 -2.998 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.781 -17.257 -0.753 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.089 -17.806 -0.696 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.399 -18.910 -0.216 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.309 -18.104 -2.492 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.987 -19.790 -2.021 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.735 -19.273 -3.705 1.00 62.44 H new