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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00747 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.019) 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 -170:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= 0.0707 (180deg=0.0432) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.031 -4.637 -3.838 1.00 61.14 N ATOM 29 CA CYS A 3 5.395 -5.114 -4.037 1.00 54.52 C ATOM 30 C CYS A 3 5.505 -5.924 -5.326 1.00 4.43 C ATOM 31 O CYS A 3 4.514 -6.461 -5.821 1.00 45.13 O ATOM 32 CB CYS A 3 5.837 -5.966 -2.846 1.00 25.33 C ATOM 33 SG CYS A 3 4.864 -7.488 -2.618 1.00 61.41 S ATOM 0 HA CYS A 3 6.050 -4.246 -4.117 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.886 -6.234 -2.974 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.770 -5.366 -1.939 1.00 25.33 H new ATOM 38 N LYS A 4 6.718 -6.007 -5.862 1.00 51.35 N ATOM 39 CA LYS A 4 6.960 -6.752 -7.092 1.00 63.21 C ATOM 40 C LYS A 4 6.476 -8.193 -6.961 1.00 14.51 C ATOM 41 O LYS A 4 6.061 -8.622 -5.885 1.00 75.33 O ATOM 42 CB LYS A 4 8.452 -6.734 -7.437 1.00 74.44 C ATOM 43 CG LYS A 4 8.809 -5.753 -8.539 1.00 52.44 C ATOM 44 CD LYS A 4 8.391 -4.336 -8.181 1.00 1.14 C ATOM 45 CE LYS A 4 8.851 -3.337 -9.231 1.00 12.25 C ATOM 46 NZ LYS A 4 7.808 -3.102 -10.268 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.548 -5.568 -5.464 1.00 51.35 H new ATOM 0 HA LYS A 4 6.400 -6.271 -7.894 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.021 -6.484 -6.541 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.758 -7.735 -7.740 1.00 74.44 H new ATOM 0 HG2 LYS A 4 9.884 -5.782 -8.719 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.322 -6.054 -9.467 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.306 -4.289 -8.083 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.810 -4.066 -7.212 1.00 1.14 H new ATOM 0 HE2 LYS A 4 9.102 -2.393 -8.748 1.00 12.25 H new ATOM 0 HE3 LYS A 4 9.760 -3.704 -9.707 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 8.160 -2.415 -10.965 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.586 -3.998 -10.747 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 6.948 -2.728 -9.817 1.00 43.31 H new ATOM 60 N GLY A 5 6.532 -8.934 -8.063 1.00 61.21 N ATOM 61 CA GLY A 5 6.096 -10.318 -8.048 1.00 24.52 C ATOM 62 C GLY A 5 7.231 -11.286 -8.322 1.00 12.03 C ATOM 63 O GLY A 5 8.219 -11.319 -7.588 1.00 44.11 O ATOM 0 H GLY A 5 6.871 -8.601 -8.965 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.654 -10.546 -7.078 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.315 -10.458 -8.795 1.00 24.52 H new ATOM 67 N PHE A 6 7.089 -12.078 -9.379 1.00 74.41 N ATOM 68 CA PHE A 6 8.110 -13.053 -9.747 1.00 14.12 C ATOM 69 C PHE A 6 8.639 -12.784 -11.152 1.00 20.32 C ATOM 70 O PHE A 6 9.833 -12.927 -11.415 1.00 30.10 O ATOM 71 CB PHE A 6 7.540 -14.471 -9.667 1.00 62.42 C ATOM 72 CG PHE A 6 8.450 -15.516 -10.248 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.786 -15.571 -9.884 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.970 -16.442 -11.161 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.625 -16.530 -10.419 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.804 -17.404 -11.699 1.00 4.40 C ATOM 77 CZ PHE A 6 10.134 -17.448 -11.326 1.00 31.41 C ATOM 0 H PHE A 6 6.277 -12.064 -9.996 1.00 74.41 H new ATOM 0 HA PHE A 6 8.937 -12.960 -9.044 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.339 -14.715 -8.624 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.585 -14.500 -10.191 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.176 -14.856 -9.174 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.931 -16.411 -11.456 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.665 -16.561 -10.128 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.417 -18.120 -12.409 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.788 -18.199 -11.743 1.00 31.41 H new ATOM 87 N TRP A 7 7.742 -12.394 -12.050 1.00 11.32 N ATOM 88 CA TRP A 7 8.118 -12.104 -13.430 1.00 4.43 C ATOM 89 C TRP A 7 8.252 -10.602 -13.654 1.00 5.24 C ATOM 90 O TRP A 7 8.509 -10.151 -14.770 1.00 41.31 O ATOM 91 CB TRP A 7 7.085 -12.686 -14.394 1.00 72.42 C ATOM 92 CG TRP A 7 5.680 -12.265 -14.085 1.00 54.44 C ATOM 93 CD1 TRP A 7 5.034 -11.157 -14.557 1.00 11.44 C ATOM 94 CD2 TRP A 7 4.749 -12.942 -13.235 1.00 32.22 C ATOM 95 NE1 TRP A 7 3.758 -11.107 -14.050 1.00 40.53 N ATOM 96 CE2 TRP A 7 3.558 -12.191 -13.237 1.00 53.24 C ATOM 97 CE3 TRP A 7 4.805 -14.113 -12.474 1.00 11.41 C ATOM 98 CZ2 TRP A 7 2.435 -12.572 -12.508 1.00 5.53 C ATOM 99 CZ3 TRP A 7 3.690 -14.490 -11.749 1.00 41.22 C ATOM 100 CH2 TRP A 7 2.519 -13.721 -11.770 1.00 75.31 C ATOM 0 H TRP A 7 6.750 -12.271 -11.848 1.00 11.32 H new ATOM 0 HA TRP A 7 9.085 -12.568 -13.622 1.00 4.43 H new ATOM 0 HB2 TRP A 7 7.333 -12.379 -15.410 1.00 72.42 H new ATOM 0 HB3 TRP A 7 7.145 -13.774 -14.366 1.00 72.42 H new ATOM 0 HD1 TRP A 7 5.463 -10.429 -15.229 1.00 11.44 H new ATOM 0 HE1 TRP A 7 3.070 -10.380 -14.247 1.00 40.53 H new ATOM 0 HE3 TRP A 7 5.703 -14.712 -12.453 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 1.530 -11.982 -12.524 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 3.722 -15.392 -11.156 1.00 41.22 H new ATOM 0 HH2 TRP A 7 1.665 -14.042 -11.192 1.00 75.31 H new ATOM 111 N LYS A 8 8.077 -9.831 -12.585 1.00 51.55 N ATOM 112 CA LYS A 8 8.179 -8.379 -12.665 1.00 1.40 C ATOM 113 C LYS A 8 9.618 -7.948 -12.932 1.00 33.31 C ATOM 114 O LYS A 8 10.524 -8.780 -12.994 1.00 34.14 O ATOM 115 CB LYS A 8 7.677 -7.739 -11.368 1.00 74.13 C ATOM 116 CG LYS A 8 6.165 -7.772 -11.220 1.00 62.42 C ATOM 117 CD LYS A 8 5.486 -6.871 -12.237 1.00 54.31 C ATOM 118 CE LYS A 8 4.034 -6.607 -11.867 1.00 64.31 C ATOM 119 NZ LYS A 8 3.130 -7.680 -12.369 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.864 -10.188 -11.654 1.00 51.55 H new ATOM 0 HA LYS A 8 7.557 -8.042 -13.494 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.128 -8.254 -10.520 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.015 -6.704 -11.329 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.809 -8.795 -11.343 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.890 -7.458 -10.213 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.024 -5.925 -12.303 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.533 -7.333 -13.223 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.943 -6.533 -10.783 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.723 -5.647 -12.279 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.150 -7.464 -12.097 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 3.198 -7.734 -13.405 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.411 -8.592 -11.956 1.00 3.33 H new ATOM 133 N SER A 9 9.821 -6.644 -13.089 1.00 2.23 N ATOM 134 CA SER A 9 11.150 -6.104 -13.351 1.00 24.10 C ATOM 135 C SER A 9 11.679 -5.347 -12.136 1.00 72.15 C ATOM 136 O SER A 9 11.020 -4.448 -11.615 1.00 12.02 O ATOM 137 CB SER A 9 11.117 -5.177 -14.568 1.00 32.24 C ATOM 138 OG SER A 9 9.910 -4.434 -14.610 1.00 32.31 O ATOM 0 H SER A 9 9.083 -5.942 -13.039 1.00 2.23 H new ATOM 0 HA SER A 9 11.819 -6.939 -13.557 1.00 24.10 H new ATOM 0 HB2 SER A 9 11.967 -4.495 -14.533 1.00 32.24 H new ATOM 0 HB3 SER A 9 11.218 -5.765 -15.480 1.00 32.24 H new ATOM 0 HG SER A 9 9.914 -3.848 -15.396 1.00 32.31 H new ATOM 144 N CYS A 10 12.874 -5.718 -11.690 1.00 31.30 N ATOM 145 CA CYS A 10 13.494 -5.077 -10.537 1.00 0.04 C ATOM 146 C CYS A 10 14.990 -4.878 -10.763 1.00 71.24 C ATOM 147 O CYS A 10 15.563 -5.421 -11.707 1.00 63.40 O ATOM 148 CB CYS A 10 13.264 -5.914 -9.277 1.00 71.41 C ATOM 149 SG CYS A 10 14.232 -7.457 -9.223 1.00 71.51 S ATOM 0 H CYS A 10 13.433 -6.460 -12.110 1.00 31.30 H new ATOM 0 HA CYS A 10 13.032 -4.099 -10.405 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.512 -5.311 -8.403 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.204 -6.160 -9.205 1.00 71.41 H new ATOM 154 N VAL A 11 15.616 -4.097 -9.890 1.00 11.35 N ATOM 155 CA VAL A 11 17.045 -3.826 -9.992 1.00 21.30 C ATOM 156 C VAL A 11 17.803 -4.422 -8.812 1.00 12.42 C ATOM 157 O VAL A 11 17.248 -4.647 -7.735 1.00 64.05 O ATOM 158 CB VAL A 11 17.327 -2.314 -10.060 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.029 -1.776 -11.451 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.514 -1.573 -9.008 1.00 21.03 C ATOM 0 H VAL A 11 15.156 -3.640 -9.103 1.00 11.35 H new ATOM 0 HA VAL A 11 17.390 -4.293 -10.914 1.00 21.30 H new ATOM 0 HB VAL A 11 18.384 -2.150 -9.852 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.234 -0.706 -11.479 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.658 -2.286 -12.181 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.980 -1.951 -11.692 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.725 -0.506 -9.070 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.452 -1.743 -9.183 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.782 -1.939 -8.017 1.00 21.03 H new ATOM 170 N PRO A 12 19.103 -4.683 -9.014 1.00 12.43 N ATOM 171 CA PRO A 12 19.967 -5.254 -7.976 1.00 32.44 C ATOM 172 C PRO A 12 20.240 -4.271 -6.843 1.00 74.42 C ATOM 173 O PRO A 12 20.493 -3.091 -7.079 1.00 32.53 O ATOM 174 CB PRO A 12 21.261 -5.576 -8.729 1.00 14.43 C ATOM 175 CG PRO A 12 21.270 -4.635 -9.884 1.00 24.34 C ATOM 176 CD PRO A 12 19.831 -4.439 -10.271 1.00 32.14 C ATOM 0 HA PRO A 12 19.510 -6.120 -7.496 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.135 -5.432 -8.094 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.277 -6.613 -9.063 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.733 -3.687 -9.611 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.845 -5.043 -10.715 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.651 -3.433 -10.651 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.527 -5.135 -11.053 1.00 32.14 H new ATOM 184 N GLY A 13 20.187 -4.767 -5.610 1.00 4.33 N ATOM 185 CA GLY A 13 20.432 -3.918 -4.459 1.00 32.52 C ATOM 186 C GLY A 13 19.151 -3.373 -3.858 1.00 64.23 C ATOM 187 O GLY A 13 19.091 -3.084 -2.663 1.00 14.33 O ATOM 0 H GLY A 13 19.979 -5.741 -5.388 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.973 -4.485 -3.701 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.074 -3.088 -4.754 1.00 32.52 H new ATOM 191 N LYS A 14 18.125 -3.230 -4.689 1.00 0.04 N ATOM 192 CA LYS A 14 16.839 -2.715 -4.235 1.00 54.41 C ATOM 193 C LYS A 14 16.018 -3.813 -3.566 1.00 4.00 C ATOM 194 O LYS A 14 15.540 -3.647 -2.444 1.00 23.42 O ATOM 195 CB LYS A 14 16.058 -2.124 -5.411 1.00 54.03 C ATOM 196 CG LYS A 14 16.379 -0.665 -5.684 1.00 64.22 C ATOM 197 CD LYS A 14 17.851 -0.469 -6.004 1.00 44.52 C ATOM 198 CE LYS A 14 18.120 0.922 -6.557 1.00 40.23 C ATOM 199 NZ LYS A 14 19.578 1.212 -6.648 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.159 -3.464 -5.681 1.00 0.04 H new ATOM 0 HA LYS A 14 17.029 -1.930 -3.503 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.270 -2.708 -6.307 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.991 -2.221 -5.213 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.774 -0.308 -6.517 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.111 -0.064 -4.815 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.444 -0.625 -5.103 1.00 44.52 H new ATOM 0 HD3 LYS A 14 18.170 -1.218 -6.729 1.00 44.52 H new ATOM 0 HE2 LYS A 14 17.670 1.013 -7.545 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.641 1.665 -5.919 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 19.718 2.169 -7.029 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 20.004 1.151 -5.701 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 20.031 0.519 -7.277 1.00 23.42 H new ATOM 213 N ASN A 15 15.859 -4.933 -4.262 1.00 73.20 N ATOM 214 CA ASN A 15 15.097 -6.060 -3.735 1.00 14.34 C ATOM 215 C ASN A 15 13.636 -5.673 -3.517 1.00 64.14 C ATOM 216 O ASN A 15 13.056 -5.971 -2.474 1.00 51.44 O ATOM 217 CB ASN A 15 15.710 -6.546 -2.420 1.00 54.45 C ATOM 218 CG ASN A 15 15.397 -8.004 -2.141 1.00 41.41 C ATOM 219 OD1 ASN A 15 14.845 -8.342 -1.094 1.00 64.21 O ATOM 220 ND2 ASN A 15 15.751 -8.873 -3.080 1.00 32.42 N ATOM 0 H ASN A 15 16.248 -5.085 -5.193 1.00 73.20 H new ATOM 0 HA ASN A 15 15.136 -6.868 -4.466 1.00 14.34 H new ATOM 0 HB2 ASN A 15 16.791 -6.409 -2.453 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.336 -5.933 -1.600 1.00 54.45 H new ATOM 0 HD21 ASN A 15 15.568 -9.868 -2.949 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.206 -8.546 -3.932 1.00 32.42 H new ATOM 227 N GLU A 16 13.051 -5.010 -4.509 1.00 32.33 N ATOM 228 CA GLU A 16 11.660 -4.584 -4.425 1.00 13.41 C ATOM 229 C GLU A 16 10.730 -5.784 -4.276 1.00 64.50 C ATOM 230 O GLU A 16 9.628 -5.669 -3.739 1.00 74.33 O ATOM 231 CB GLU A 16 11.274 -3.777 -5.667 1.00 71.25 C ATOM 232 CG GLU A 16 11.856 -2.375 -5.687 1.00 14.43 C ATOM 233 CD GLU A 16 11.109 -1.447 -6.626 1.00 4.31 C ATOM 234 OE1 GLU A 16 11.401 -1.473 -7.840 1.00 53.21 O ATOM 235 OE2 GLU A 16 10.235 -0.694 -6.147 1.00 72.13 O1- ATOM 0 H GLU A 16 13.519 -4.757 -5.379 1.00 32.33 H new ATOM 0 HA GLU A 16 11.554 -3.953 -3.543 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.608 -4.312 -6.556 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.187 -3.711 -5.724 1.00 71.25 H new ATOM 0 HG2 GLU A 16 11.833 -1.961 -4.679 1.00 14.43 H new ATOM 0 HG3 GLU A 16 12.903 -2.424 -5.987 1.00 14.43 H new ATOM 242 N CYS A 17 11.183 -6.939 -4.756 1.00 11.40 N ATOM 243 CA CYS A 17 10.393 -8.162 -4.678 1.00 22.31 C ATOM 244 C CYS A 17 9.915 -8.410 -3.251 1.00 74.41 C ATOM 245 O CYS A 17 10.512 -7.924 -2.290 1.00 72.35 O ATOM 246 CB CYS A 17 11.215 -9.356 -5.168 1.00 4.44 C ATOM 247 SG CYS A 17 11.899 -9.152 -6.844 1.00 32.42 S ATOM 0 H CYS A 17 12.093 -7.053 -5.203 1.00 11.40 H new ATOM 0 HA CYS A 17 9.519 -8.043 -5.319 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.035 -9.529 -4.471 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.588 -10.247 -5.149 1.00 4.44 H new ATOM 252 N CYS A 18 8.834 -9.171 -3.119 1.00 55.14 N ATOM 253 CA CYS A 18 8.272 -9.485 -1.812 1.00 24.25 C ATOM 254 C CYS A 18 9.245 -10.328 -0.990 1.00 71.35 C ATOM 255 O CYS A 18 10.174 -10.927 -1.533 1.00 42.53 O ATOM 256 CB CYS A 18 6.944 -10.227 -1.967 1.00 74.34 C ATOM 257 SG CYS A 18 5.666 -9.285 -2.860 1.00 70.23 S ATOM 0 H CYS A 18 8.329 -9.582 -3.904 1.00 55.14 H new ATOM 0 HA CYS A 18 8.096 -8.547 -1.286 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.123 -11.165 -2.493 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.566 -10.484 -0.977 1.00 74.34 H new ATOM 262 N SER A 19 9.024 -10.369 0.319 1.00 22.25 N ATOM 263 CA SER A 19 9.882 -11.136 1.216 1.00 43.45 C ATOM 264 C SER A 19 9.992 -12.585 0.755 1.00 70.33 C ATOM 265 O SER A 19 8.985 -13.253 0.522 1.00 11.24 O ATOM 266 CB SER A 19 9.340 -11.082 2.645 1.00 33.12 C ATOM 267 OG SER A 19 9.802 -12.183 3.407 1.00 24.23 O ATOM 0 H SER A 19 8.258 -9.880 0.783 1.00 22.25 H new ATOM 0 HA SER A 19 10.877 -10.691 1.196 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.650 -10.151 3.120 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.250 -11.082 2.624 1.00 33.12 H new ATOM 0 HG SER A 19 9.443 -12.125 4.317 1.00 24.23 H new ATOM 273 N GLY A 20 11.225 -13.067 0.625 1.00 54.32 N ATOM 274 CA GLY A 20 11.445 -14.434 0.192 1.00 63.31 C ATOM 275 C GLY A 20 11.922 -14.519 -1.244 1.00 44.33 C ATOM 276 O GLY A 20 12.492 -15.529 -1.658 1.00 41.02 O ATOM 0 H GLY A 20 12.075 -12.535 0.812 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.181 -14.904 0.844 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.519 -14.999 0.298 1.00 63.31 H new ATOM 280 N TYR A 21 11.689 -13.456 -2.007 1.00 22.43 N ATOM 281 CA TYR A 21 12.096 -13.415 -3.406 1.00 33.31 C ATOM 282 C TYR A 21 13.434 -12.700 -3.564 1.00 73.24 C ATOM 283 O TYR A 21 13.738 -11.760 -2.831 1.00 45.31 O ATOM 284 CB TYR A 21 11.028 -12.715 -4.248 1.00 52.44 C ATOM 285 CG TYR A 21 9.726 -13.478 -4.333 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.902 -13.612 -3.223 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.320 -14.067 -5.524 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.712 -14.310 -3.296 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.131 -14.765 -5.607 1.00 54.23 C ATOM 290 CZ TYR A 21 7.331 -14.884 -4.490 1.00 12.33 C ATOM 291 OH TYR A 21 6.146 -15.579 -4.567 1.00 53.32 O ATOM 0 H TYR A 21 11.220 -12.611 -1.679 1.00 22.43 H new ATOM 0 HA TYR A 21 12.211 -14.441 -3.755 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.834 -11.729 -3.826 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.415 -12.561 -5.255 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.197 -13.163 -2.286 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.945 -13.978 -6.400 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.084 -14.405 -2.423 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.830 -15.215 -6.541 1.00 54.23 H new ATOM 0 HH TYR A 21 6.025 -15.919 -5.478 1.00 53.32 H new ATOM 301 N ALA A 22 14.230 -13.154 -4.527 1.00 51.33 N ATOM 302 CA ALA A 22 15.534 -12.558 -4.785 1.00 3.12 C ATOM 303 C ALA A 22 15.539 -11.797 -6.107 1.00 1.44 C ATOM 304 O ALA A 22 14.622 -11.932 -6.917 1.00 35.51 O ATOM 305 CB ALA A 22 16.614 -13.630 -4.788 1.00 41.01 C ATOM 0 H ALA A 22 13.994 -13.933 -5.141 1.00 51.33 H new ATOM 0 HA ALA A 22 15.745 -11.847 -3.986 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.583 -13.170 -4.982 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.636 -14.127 -3.818 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.398 -14.362 -5.566 1.00 41.01 H new ATOM 311 N CYS A 23 16.577 -10.994 -6.319 1.00 21.01 N ATOM 312 CA CYS A 23 16.700 -10.210 -7.541 1.00 23.22 C ATOM 313 C CYS A 23 17.922 -10.645 -8.345 1.00 64.21 C ATOM 314 O CYS A 23 19.005 -10.842 -7.792 1.00 75.42 O ATOM 315 CB CYS A 23 16.800 -8.720 -7.208 1.00 63.31 C ATOM 316 SG CYS A 23 15.231 -7.812 -7.387 1.00 53.32 S ATOM 0 H CYS A 23 17.345 -10.870 -5.659 1.00 21.01 H new ATOM 0 HA CYS A 23 15.809 -10.382 -8.145 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.156 -8.611 -6.184 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.548 -8.263 -7.856 1.00 63.31 H new ATOM 321 N SER A 24 17.741 -10.793 -9.653 1.00 62.22 N ATOM 322 CA SER A 24 18.826 -11.209 -10.534 1.00 42.32 C ATOM 323 C SER A 24 19.215 -10.082 -11.486 1.00 4.53 C ATOM 324 O SER A 24 18.455 -9.723 -12.385 1.00 35.33 O ATOM 325 CB SER A 24 18.418 -12.448 -11.333 1.00 23.52 C ATOM 326 OG SER A 24 19.386 -13.476 -11.209 1.00 60.13 O ATOM 0 H SER A 24 16.852 -10.631 -10.127 1.00 62.22 H new ATOM 0 HA SER A 24 19.689 -11.453 -9.915 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.452 -12.810 -10.981 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.296 -12.183 -12.383 1.00 23.52 H new ATOM 0 HG SER A 24 19.186 -14.192 -11.847 1.00 60.13 H new ATOM 332 N SER A 25 20.406 -9.527 -11.281 1.00 53.21 N ATOM 333 CA SER A 25 20.896 -8.437 -12.118 1.00 62.51 C ATOM 334 C SER A 25 21.255 -8.943 -13.512 1.00 52.10 C ATOM 335 O SER A 25 21.513 -8.155 -14.422 1.00 0.11 O ATOM 336 CB SER A 25 22.116 -7.780 -11.472 1.00 3.21 C ATOM 337 OG SER A 25 23.315 -8.408 -11.889 1.00 24.10 O ATOM 0 H SER A 25 21.049 -9.814 -10.543 1.00 53.21 H new ATOM 0 HA SER A 25 20.101 -7.697 -12.212 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.145 -6.723 -11.735 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.031 -7.836 -10.387 1.00 3.21 H new ATOM 0 HG SER A 25 24.080 -7.968 -11.463 1.00 24.10 H new ATOM 343 N ARG A 26 21.268 -10.262 -13.671 1.00 62.31 N ATOM 344 CA ARG A 26 21.596 -10.874 -14.953 1.00 24.03 C ATOM 345 C ARG A 26 20.531 -10.552 -15.997 1.00 71.54 C ATOM 346 O ARG A 26 20.847 -10.152 -17.118 1.00 33.12 O ATOM 347 CB ARG A 26 21.734 -12.389 -14.799 1.00 32.33 C ATOM 348 CG ARG A 26 22.877 -12.983 -15.607 1.00 34.31 C ATOM 349 CD ARG A 26 22.813 -14.502 -15.629 1.00 74.15 C ATOM 350 NE ARG A 26 22.579 -15.020 -16.975 1.00 34.12 N ATOM 351 CZ ARG A 26 22.273 -16.287 -17.231 1.00 62.23 C ATOM 352 NH1 ARG A 26 22.164 -17.161 -16.240 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 22.075 -16.682 -18.483 1.00 25.53 N ATOM 0 H ARG A 26 21.055 -10.928 -12.928 1.00 62.31 H new ATOM 0 HA ARG A 26 22.547 -10.463 -15.291 1.00 24.03 H new ATOM 0 HB2 ARG A 26 21.883 -12.626 -13.746 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.801 -12.863 -15.103 1.00 32.33 H new ATOM 0 HG2 ARG A 26 22.840 -12.601 -16.627 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.829 -12.664 -15.182 1.00 34.31 H new ATOM 0 HD2 ARG A 26 23.746 -14.910 -15.241 1.00 74.15 H new ATOM 0 HD3 ARG A 26 22.017 -14.841 -14.966 1.00 74.15 H new ATOM 0 HE ARG A 26 22.655 -14.374 -17.761 1.00 34.12 H new ATOM 0 HH11 ARG A 26 22.315 -16.861 -15.277 1.00 4.20 H new ATOM 0 HH12 ARG A 26 21.929 -18.133 -16.441 1.00 4.20 H new ATOM 0 HH21 ARG A 26 22.158 -16.013 -19.248 1.00 25.53 H new ATOM 0 HH22 ARG A 26 21.840 -17.655 -18.680 1.00 25.53 H new ATOM 367 N ASP A 27 19.270 -10.732 -15.621 1.00 53.53 N ATOM 368 CA ASP A 27 18.157 -10.460 -16.525 1.00 64.32 C ATOM 369 C ASP A 27 17.297 -9.315 -15.999 1.00 51.53 C ATOM 370 O ASP A 27 16.321 -8.914 -16.634 1.00 70.30 O ATOM 371 CB ASP A 27 17.302 -11.715 -16.707 1.00 24.43 C ATOM 372 CG ASP A 27 17.418 -12.298 -18.101 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.551 -12.368 -18.621 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.377 -12.684 -18.672 1.00 34.43 O1- ATOM 0 H ASP A 27 18.992 -11.065 -14.698 1.00 53.53 H new ATOM 0 HA ASP A 27 18.569 -10.167 -17.491 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.604 -12.466 -15.976 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.259 -11.473 -16.503 1.00 24.43 H new ATOM 379 N LYS A 28 17.665 -8.792 -14.835 1.00 24.22 N ATOM 380 CA LYS A 28 16.928 -7.693 -14.222 1.00 42.13 C ATOM 381 C LYS A 28 15.474 -8.081 -13.977 1.00 72.43 C ATOM 382 O LYS A 28 14.555 -7.378 -14.397 1.00 12.12 O ATOM 383 CB LYS A 28 16.992 -6.450 -15.113 1.00 42.20 C ATOM 384 CG LYS A 28 18.272 -5.649 -14.949 1.00 61.11 C ATOM 385 CD LYS A 28 19.436 -6.305 -15.674 1.00 63.24 C ATOM 386 CE LYS A 28 20.730 -5.532 -15.465 1.00 34.52 C ATOM 387 NZ LYS A 28 21.784 -5.944 -16.432 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.470 -9.112 -14.296 1.00 24.22 H new ATOM 0 HA LYS A 28 17.392 -7.469 -13.261 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.895 -6.755 -16.155 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.140 -5.808 -14.888 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.123 -4.640 -15.335 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.509 -5.553 -13.889 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.560 -7.327 -15.316 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.215 -6.365 -16.740 1.00 63.24 H new ATOM 0 HE2 LYS A 28 20.537 -4.465 -15.571 1.00 34.52 H new ATOM 0 HE3 LYS A 28 21.088 -5.691 -14.448 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 22.564 -5.257 -16.409 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 22.143 -6.885 -16.174 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 21.382 -5.978 -17.390 1.00 25.10 H new ATOM 401 N TRP A 29 15.273 -9.204 -13.297 1.00 31.41 N ATOM 402 CA TRP A 29 13.929 -9.686 -12.996 1.00 42.43 C ATOM 403 C TRP A 29 13.842 -10.193 -11.561 1.00 31.51 C ATOM 404 O TRP A 29 14.797 -10.079 -10.793 1.00 3.13 O ATOM 405 CB TRP A 29 13.534 -10.797 -13.969 1.00 32.13 C ATOM 406 CG TRP A 29 14.540 -11.906 -14.044 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.529 -12.178 -13.143 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.654 -12.890 -15.078 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.252 -13.271 -13.555 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.735 -13.727 -14.738 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.949 -13.146 -16.257 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.125 -14.800 -15.536 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.337 -14.211 -17.048 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.416 -15.027 -16.684 1.00 64.04 C ATOM 0 H TRP A 29 16.023 -9.798 -12.944 1.00 31.41 H new ATOM 0 HA TRP A 29 13.236 -8.852 -13.109 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.571 -11.209 -13.667 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.400 -10.369 -14.963 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.715 -11.617 -12.239 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.046 -13.677 -13.060 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.115 -12.523 -16.545 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.957 -15.430 -15.259 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.800 -14.417 -17.962 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.694 -15.852 -17.323 1.00 64.04 H new ATOM 425 N CYS A 30 12.691 -10.755 -11.205 1.00 44.54 N ATOM 426 CA CYS A 30 12.479 -11.281 -9.863 1.00 1.53 C ATOM 427 C CYS A 30 12.785 -12.774 -9.809 1.00 31.32 C ATOM 428 O CYS A 30 12.882 -13.438 -10.841 1.00 74.25 O ATOM 429 CB CYS A 30 11.038 -11.027 -9.415 1.00 64.32 C ATOM 430 SG CYS A 30 10.805 -9.463 -8.511 1.00 55.01 S ATOM 0 H CYS A 30 11.891 -10.857 -11.829 1.00 44.54 H new ATOM 0 HA CYS A 30 13.159 -10.765 -9.186 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.391 -11.027 -10.292 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.715 -11.852 -8.781 1.00 64.32 H new ATOM 435 N LYS A 31 12.936 -13.299 -8.597 1.00 1.34 N ATOM 436 CA LYS A 31 13.230 -14.714 -8.406 1.00 53.31 C ATOM 437 C LYS A 31 12.478 -15.267 -7.200 1.00 30.41 C ATOM 438 O LYS A 31 12.172 -14.537 -6.257 1.00 2.12 O ATOM 439 CB LYS A 31 14.734 -14.924 -8.222 1.00 64.22 C ATOM 440 CG LYS A 31 15.576 -14.275 -9.307 1.00 62.34 C ATOM 441 CD LYS A 31 15.360 -14.943 -10.655 1.00 21.52 C ATOM 442 CE LYS A 31 16.531 -15.840 -11.026 1.00 41.12 C ATOM 443 NZ LYS A 31 16.126 -16.923 -11.965 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.859 -12.764 -7.732 1.00 1.34 H new ATOM 0 HA LYS A 31 12.901 -15.251 -9.296 1.00 53.31 H new ATOM 0 HB2 LYS A 31 15.033 -14.523 -7.253 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.943 -15.994 -8.202 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.325 -13.217 -9.380 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.630 -14.334 -9.035 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.443 -15.532 -10.628 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.226 -14.181 -11.423 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.318 -15.239 -11.482 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.951 -16.281 -10.122 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.952 -17.512 -12.193 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.393 -17.512 -11.520 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.749 -16.502 -12.838 1.00 11.43 H new ATOM 457 N VAL A 32 12.183 -16.563 -7.235 1.00 34.04 N ATOM 458 CA VAL A 32 11.468 -17.215 -6.143 1.00 65.25 C ATOM 459 C VAL A 32 12.155 -18.514 -5.736 1.00 2.32 C ATOM 460 O VAL A 32 12.470 -19.354 -6.580 1.00 22.20 O ATOM 461 CB VAL A 32 10.009 -17.518 -6.529 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.957 -18.464 -7.720 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.254 -18.098 -5.343 1.00 60.31 C ATOM 0 H VAL A 32 12.428 -17.182 -8.008 1.00 34.04 H new ATOM 0 HA VAL A 32 11.476 -16.523 -5.301 1.00 65.25 H new ATOM 0 HB VAL A 32 9.526 -16.584 -6.816 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.918 -18.667 -7.978 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.460 -18.005 -8.571 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.456 -19.399 -7.464 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.224 -18.306 -5.634 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.735 -19.022 -5.023 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.261 -17.382 -4.521 1.00 60.31 H new ATOM 473 N LEU A 33 12.386 -18.672 -4.437 1.00 35.50 N ATOM 474 CA LEU A 33 13.035 -19.870 -3.915 1.00 75.13 C ATOM 475 C LEU A 33 12.142 -21.094 -4.092 1.00 13.13 C ATOM 476 O LEU A 33 11.033 -21.149 -3.559 1.00 43.41 O ATOM 477 CB LEU A 33 13.379 -19.685 -2.437 1.00 4.12 C ATOM 478 CG LEU A 33 14.202 -18.444 -2.090 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.978 -18.043 -0.640 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.680 -18.692 -2.354 1.00 62.44 C ATOM 0 H LEU A 33 12.134 -17.986 -3.726 1.00 35.50 H new ATOM 0 HA LEU A 33 13.955 -20.030 -4.478 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.449 -19.650 -1.870 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.926 -20.565 -2.099 1.00 4.12 H new ATOM 0 HG LEU A 33 13.872 -17.624 -2.728 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.572 -17.158 -0.411 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.922 -17.822 -0.482 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.279 -18.861 0.014 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.250 -17.798 -2.101 1.00 62.44 H new ATOM 0 HD22 LEU A 33 16.024 -19.526 -1.743 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.827 -18.930 -3.408 1.00 62.44 H new