USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 1 VAL N :NH3+ -173:sc= 2.23 (180deg=0.931) USER MOD Set 1.2: A 27 TYR OH : rot 130:sc= 1.1 USER MOD Single : A 11 SER OG : rot -51:sc= 0.626 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -112:sc= 1.55 USER MOD Single : A 17 GLN : amide:sc= 1.12 K(o=1.1,f=-0.042) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 2.19 (180deg=1.93) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.467 -2.061 -6.544 1.00 0.00 N ATOM 2 CA VAL A 1 -2.094 -0.747 -6.766 1.00 0.00 C ATOM 3 C VAL A 1 -3.420 -0.666 -6.006 1.00 0.00 C ATOM 4 O VAL A 1 -3.938 -1.709 -5.618 1.00 0.00 O ATOM 5 CB VAL A 1 -2.281 -0.433 -8.263 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.935 -0.343 -8.992 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.177 -1.455 -8.978 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.515 -2.067 -6.963 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.396 -2.244 -5.523 1.00 0.00 H new ATOM 0 H3 VAL A 1 -2.046 -2.802 -6.989 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.419 0.016 -6.377 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.778 0.536 -8.299 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.106 -0.120 -10.045 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.332 0.449 -8.547 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.409 -1.293 -8.903 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.273 -1.183 -10.029 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.732 -2.447 -8.899 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.163 -1.462 -8.514 1.00 0.00 H new ATOM 19 N GLY A 2 -3.958 0.539 -5.789 1.00 0.00 N ATOM 20 CA GLY A 2 -5.296 0.724 -5.245 1.00 0.00 C ATOM 21 C GLY A 2 -5.494 2.181 -4.836 1.00 0.00 C ATOM 22 O GLY A 2 -6.184 2.926 -5.523 1.00 0.00 O ATOM 0 H GLY A 2 -3.471 1.413 -5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.042 0.441 -5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.441 0.072 -4.383 1.00 0.00 H new ATOM 26 N GLU A 3 -4.830 2.553 -3.738 1.00 0.00 N ATOM 27 CA GLU A 3 -4.895 3.804 -2.978 1.00 0.00 C ATOM 28 C GLU A 3 -5.276 3.442 -1.556 1.00 0.00 C ATOM 29 O GLU A 3 -6.252 2.732 -1.323 1.00 0.00 O ATOM 30 CB GLU A 3 -5.820 4.874 -3.530 1.00 0.00 C ATOM 31 CG GLU A 3 -5.794 6.169 -2.705 1.00 0.00 C ATOM 32 CD GLU A 3 -6.632 7.257 -3.364 1.00 0.00 C ATOM 33 OE1 GLU A 3 -6.086 8.259 -3.814 1.00 0.00 O ATOM 34 OE2 GLU A 3 -7.973 7.035 -3.413 1.00 0.00 O ATOM 0 H GLU A 3 -4.159 1.913 -3.313 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.912 4.271 -3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.536 5.098 -4.558 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.839 4.487 -3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.172 5.972 -1.702 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.766 6.514 -2.596 1.00 0.00 H new ATOM 42 N CYS A 4 -4.472 3.912 -0.615 1.00 0.00 N ATOM 43 CA CYS A 4 -4.703 3.620 0.790 1.00 0.00 C ATOM 44 C CYS A 4 -5.876 4.440 1.311 1.00 0.00 C ATOM 45 O CYS A 4 -6.056 5.609 0.973 1.00 0.00 O ATOM 46 CB CYS A 4 -3.486 3.862 1.678 1.00 0.00 C ATOM 47 SG CYS A 4 -1.859 3.419 1.034 1.00 0.00 S ATOM 0 H CYS A 4 -3.656 4.496 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.924 2.554 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.466 4.921 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.637 3.313 2.607 1.00 0.00 H new ATOM 52 N VAL A 5 -6.638 3.834 2.210 1.00 0.00 N ATOM 53 CA VAL A 5 -7.848 4.400 2.777 1.00 0.00 C ATOM 54 C VAL A 5 -7.450 5.092 4.070 1.00 0.00 C ATOM 55 O VAL A 5 -7.679 4.604 5.177 1.00 0.00 O ATOM 56 CB VAL A 5 -8.918 3.319 2.955 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.224 3.971 3.431 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.155 2.625 1.609 1.00 0.00 C ATOM 0 H VAL A 5 -6.422 2.906 2.575 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.304 5.136 2.115 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.587 2.588 3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.988 3.204 3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.053 4.475 4.382 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.559 4.697 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.916 1.853 1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.492 3.358 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.226 2.169 1.266 1.00 0.00 H new ATOM 68 N ARG A 6 -6.789 6.230 3.896 1.00 0.00 N ATOM 69 CA ARG A 6 -6.126 6.953 4.974 1.00 0.00 C ATOM 70 C ARG A 6 -5.057 6.064 5.625 1.00 0.00 C ATOM 71 O ARG A 6 -5.091 5.794 6.826 1.00 0.00 O ATOM 72 CB ARG A 6 -7.126 7.568 5.969 1.00 0.00 C ATOM 73 CG ARG A 6 -8.090 8.531 5.261 1.00 0.00 C ATOM 74 CD ARG A 6 -8.976 9.261 6.277 1.00 0.00 C ATOM 75 NE ARG A 6 -9.892 10.196 5.602 1.00 0.00 N ATOM 76 CZ ARG A 6 -10.746 11.026 6.227 1.00 0.00 C ATOM 77 NH1 ARG A 6 -10.812 11.031 7.563 1.00 0.00 N ATOM 78 NH2 ARG A 6 -11.527 11.846 5.513 1.00 0.00 N ATOM 0 H ARG A 6 -6.697 6.684 2.987 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.606 7.813 4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.693 6.775 6.457 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.585 8.100 6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.523 9.257 4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.714 7.977 4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.550 8.535 6.852 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.351 9.806 6.985 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.878 10.216 4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.215 10.406 8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.459 11.660 8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.475 11.842 4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.174 12.475 5.988 1.00 0.00 H new ATOM 92 N GLY A 7 -4.149 5.554 4.787 1.00 0.00 N ATOM 93 CA GLY A 7 -2.922 4.891 5.206 1.00 0.00 C ATOM 94 C GLY A 7 -3.085 3.429 5.623 1.00 0.00 C ATOM 95 O GLY A 7 -2.200 2.875 6.267 1.00 0.00 O ATOM 0 H GLY A 7 -4.255 5.595 3.773 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.203 4.942 4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.495 5.446 6.041 1.00 0.00 H new ATOM 99 N ARG A 8 -4.212 2.800 5.279 1.00 0.00 N ATOM 100 CA ARG A 8 -4.579 1.445 5.611 1.00 0.00 C ATOM 101 C ARG A 8 -5.181 0.873 4.337 1.00 0.00 C ATOM 102 O ARG A 8 -5.927 1.576 3.657 1.00 0.00 O ATOM 103 CB ARG A 8 -5.608 1.443 6.734 1.00 0.00 C ATOM 104 CG ARG A 8 -4.970 2.201 7.895 1.00 0.00 C ATOM 105 CD ARG A 8 -5.765 2.120 9.199 1.00 0.00 C ATOM 106 NE ARG A 8 -7.220 2.284 9.022 1.00 0.00 N ATOM 107 CZ ARG A 8 -7.846 3.217 8.284 1.00 0.00 C ATOM 108 NH1 ARG A 8 -7.191 4.275 7.803 1.00 0.00 N ATOM 109 NH2 ARG A 8 -9.142 3.069 7.991 1.00 0.00 N ATOM 0 H ARG A 8 -4.931 3.265 4.725 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.727 0.859 5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.533 1.924 6.416 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.863 0.425 7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.968 1.807 8.067 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.857 3.248 7.614 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.572 1.157 9.671 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.403 2.888 9.882 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.816 1.617 9.513 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.195 4.388 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.686 4.971 7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.651 2.251 8.327 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.622 3.774 7.431 1.00 0.00 H new ATOM 123 N CYS A 9 -4.827 -0.359 4.001 1.00 0.00 N ATOM 124 CA CYS A 9 -5.263 -1.051 2.796 1.00 0.00 C ATOM 125 C CYS A 9 -5.998 -2.344 3.165 1.00 0.00 C ATOM 126 O CYS A 9 -5.844 -2.823 4.288 1.00 0.00 O ATOM 127 CB CYS A 9 -4.038 -1.343 1.936 1.00 0.00 C ATOM 128 SG CYS A 9 -3.378 0.109 1.093 1.00 0.00 S ATOM 0 H CYS A 9 -4.206 -0.924 4.580 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.958 -0.427 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.258 -1.772 2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.299 -2.096 1.192 1.00 0.00 H new ATOM 133 N PRO A 10 -6.814 -2.913 2.259 1.00 0.00 N ATOM 134 CA PRO A 10 -7.612 -4.093 2.559 1.00 0.00 C ATOM 135 C PRO A 10 -6.750 -5.343 2.723 1.00 0.00 C ATOM 136 O PRO A 10 -5.577 -5.350 2.368 1.00 0.00 O ATOM 137 CB PRO A 10 -8.569 -4.284 1.377 1.00 0.00 C ATOM 138 CG PRO A 10 -8.515 -2.959 0.626 1.00 0.00 C ATOM 139 CD PRO A 10 -7.103 -2.451 0.911 1.00 0.00 C ATOM 0 HA PRO A 10 -8.141 -3.949 3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.256 -5.113 0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.580 -4.507 1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.686 -3.095 -0.442 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.273 -2.262 0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.386 -2.849 0.193 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.051 -1.364 0.844 1.00 0.00 H new ATOM 147 N SER A 11 -7.378 -6.413 3.217 1.00 0.00 N ATOM 148 CA SER A 11 -6.879 -7.787 3.292 1.00 0.00 C ATOM 149 C SER A 11 -5.372 -7.930 3.524 1.00 0.00 C ATOM 150 O SER A 11 -4.691 -8.747 2.895 1.00 0.00 O ATOM 151 CB SER A 11 -7.374 -8.579 2.073 1.00 0.00 C ATOM 152 OG SER A 11 -7.033 -9.945 2.187 1.00 0.00 O ATOM 0 H SER A 11 -8.319 -6.335 3.604 1.00 0.00 H new ATOM 0 HA SER A 11 -7.299 -8.219 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.455 -8.476 1.982 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.937 -8.166 1.164 1.00 0.00 H new ATOM 0 HG SER A 11 -6.079 -10.028 2.394 1.00 0.00 H new ATOM 158 N GLY A 12 -4.881 -7.171 4.494 1.00 0.00 N ATOM 159 CA GLY A 12 -3.480 -7.121 4.880 1.00 0.00 C ATOM 160 C GLY A 12 -2.547 -6.850 3.695 1.00 0.00 C ATOM 161 O GLY A 12 -1.508 -7.498 3.563 1.00 0.00 O ATOM 0 H GLY A 12 -5.469 -6.552 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.342 -6.343 5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.202 -8.066 5.346 1.00 0.00 H new ATOM 165 N MET A 13 -2.934 -5.955 2.788 1.00 0.00 N ATOM 166 CA MET A 13 -2.043 -5.400 1.778 1.00 0.00 C ATOM 167 C MET A 13 -1.275 -4.281 2.477 1.00 0.00 C ATOM 168 O MET A 13 -1.809 -3.651 3.389 1.00 0.00 O ATOM 169 CB MET A 13 -2.846 -4.854 0.586 1.00 0.00 C ATOM 170 CG MET A 13 -3.251 -5.927 -0.436 1.00 0.00 C ATOM 171 SD MET A 13 -4.126 -7.388 0.180 1.00 0.00 S ATOM 172 CE MET A 13 -4.357 -8.284 -1.371 1.00 0.00 C ATOM 0 H MET A 13 -3.886 -5.593 2.735 1.00 0.00 H new ATOM 0 HA MET A 13 -1.368 -6.156 1.376 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.745 -4.365 0.960 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.254 -4.090 0.081 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.880 -5.452 -1.189 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.347 -6.266 -0.942 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.885 -9.218 -1.177 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.941 -7.674 -2.060 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.385 -8.502 -1.814 1.00 0.00 H new ATOM 182 N CYS A 14 -0.031 -4.019 2.072 1.00 0.00 N ATOM 183 CA CYS A 14 0.715 -2.936 2.685 1.00 0.00 C ATOM 184 C CYS A 14 0.304 -1.649 1.989 1.00 0.00 C ATOM 185 O CYS A 14 0.172 -1.619 0.762 1.00 0.00 O ATOM 186 CB CYS A 14 2.226 -3.137 2.558 1.00 0.00 C ATOM 187 SG CYS A 14 2.923 -4.535 3.471 1.00 0.00 S ATOM 0 H CYS A 14 0.465 -4.530 1.342 1.00 0.00 H new ATOM 0 HA CYS A 14 0.490 -2.902 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.468 -3.262 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.723 -2.226 2.893 1.00 0.00 H new ATOM 192 N CYS A 15 0.107 -0.587 2.773 1.00 0.00 N ATOM 193 CA CYS A 15 -0.053 0.744 2.221 1.00 0.00 C ATOM 194 C CYS A 15 1.316 1.192 1.719 1.00 0.00 C ATOM 195 O CYS A 15 2.281 1.307 2.478 1.00 0.00 O ATOM 196 CB CYS A 15 -0.616 1.716 3.258 1.00 0.00 C ATOM 197 SG CYS A 15 -0.580 3.424 2.672 1.00 0.00 S ATOM 0 H CYS A 15 0.056 -0.631 3.791 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.771 0.731 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.642 1.436 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.040 1.637 4.180 1.00 0.00 H new ATOM 202 N SER A 16 1.406 1.348 0.407 1.00 0.00 N ATOM 203 CA SER A 16 2.622 1.556 -0.341 1.00 0.00 C ATOM 204 C SER A 16 3.307 2.849 0.082 1.00 0.00 C ATOM 205 O SER A 16 2.636 3.820 0.427 1.00 0.00 O ATOM 206 CB SER A 16 2.276 1.670 -1.823 1.00 0.00 C ATOM 207 OG SER A 16 1.484 0.581 -2.248 1.00 0.00 O ATOM 0 H SER A 16 0.581 1.331 -0.192 1.00 0.00 H new ATOM 0 HA SER A 16 3.290 0.716 -0.152 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.743 2.603 -2.004 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.193 1.708 -2.411 1.00 0.00 H new ATOM 0 HG SER A 16 2.003 0.019 -2.861 1.00 0.00 H new ATOM 213 N GLN A 17 4.632 2.901 -0.043 1.00 0.00 N ATOM 214 CA GLN A 17 5.364 4.155 0.095 1.00 0.00 C ATOM 215 C GLN A 17 4.793 5.261 -0.816 1.00 0.00 C ATOM 216 O GLN A 17 4.847 6.437 -0.473 1.00 0.00 O ATOM 217 CB GLN A 17 6.871 3.931 -0.029 1.00 0.00 C ATOM 218 CG GLN A 17 7.212 3.450 -1.427 1.00 0.00 C ATOM 219 CD GLN A 17 8.702 3.167 -1.586 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.534 4.017 -1.290 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.069 1.971 -2.035 1.00 0.00 N ATOM 0 H GLN A 17 5.218 2.090 -0.239 1.00 0.00 H new ATOM 0 HA GLN A 17 5.214 4.536 1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.403 4.858 0.185 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.199 3.197 0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.646 2.545 -1.647 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.906 4.202 -2.154 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.361 1.277 -2.276 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.059 1.747 -2.139 1.00 0.00 H new ATOM 230 N PHE A 18 4.188 4.876 -1.946 1.00 0.00 N ATOM 231 CA PHE A 18 3.599 5.701 -2.956 1.00 0.00 C ATOM 232 C PHE A 18 2.094 5.915 -2.740 1.00 0.00 C ATOM 233 O PHE A 18 1.406 6.395 -3.634 1.00 0.00 O ATOM 234 CB PHE A 18 3.838 4.917 -4.226 1.00 0.00 C ATOM 235 CG PHE A 18 5.250 4.416 -4.479 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.317 5.329 -4.573 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.498 3.037 -4.612 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.629 4.862 -4.761 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.811 2.570 -4.790 1.00 0.00 C ATOM 240 CZ PHE A 18 7.878 3.483 -4.861 1.00 0.00 C ATOM 0 H PHE A 18 4.101 3.886 -2.178 1.00 0.00 H new ATOM 0 HA PHE A 18 4.029 6.703 -2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.170 4.056 -4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.546 5.543 -5.069 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.127 6.390 -4.501 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.677 2.336 -4.577 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.447 5.564 -4.829 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.001 1.510 -4.872 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.888 3.124 -4.992 1.00 0.00 H new ATOM 250 N GLY A 19 1.568 5.493 -1.588 1.00 0.00 N ATOM 251 CA GLY A 19 0.209 5.746 -1.159 1.00 0.00 C ATOM 252 C GLY A 19 -0.860 4.899 -1.861 1.00 0.00 C ATOM 253 O GLY A 19 -2.055 5.097 -1.640 1.00 0.00 O ATOM 0 H GLY A 19 2.103 4.948 -0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.144 5.569 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.018 6.799 -1.323 1.00 0.00 H new ATOM 257 N TYR A 20 -0.434 3.915 -2.659 1.00 0.00 N ATOM 258 CA TYR A 20 -1.287 2.872 -3.215 1.00 0.00 C ATOM 259 C TYR A 20 -1.271 1.654 -2.298 1.00 0.00 C ATOM 260 O TYR A 20 -0.775 1.738 -1.183 1.00 0.00 O ATOM 261 CB TYR A 20 -0.841 2.550 -4.640 1.00 0.00 C ATOM 262 CG TYR A 20 -0.964 3.747 -5.559 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.235 4.215 -5.942 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.187 4.455 -5.954 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.354 5.383 -6.712 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.067 5.627 -6.720 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.205 6.095 -7.093 1.00 0.00 C ATOM 268 OH TYR A 20 -1.330 7.235 -7.828 1.00 0.00 O ATOM 0 H TYR A 20 0.542 3.824 -2.941 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.320 3.214 -3.273 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.194 2.208 -4.627 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.443 1.730 -5.031 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.121 3.674 -5.643 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.165 4.096 -5.668 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.330 5.734 -7.012 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.952 6.168 -7.022 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.442 7.607 -8.008 1.00 0.00 H new ATOM 278 N CYS A 21 -1.781 0.506 -2.738 1.00 0.00 N ATOM 279 CA CYS A 21 -1.912 -0.677 -1.889 1.00 0.00 C ATOM 280 C CYS A 21 -1.264 -1.870 -2.573 1.00 0.00 C ATOM 281 O CYS A 21 -1.360 -1.990 -3.797 1.00 0.00 O ATOM 282 CB CYS A 21 -3.398 -1.022 -1.710 1.00 0.00 C ATOM 283 SG CYS A 21 -4.378 0.125 -0.723 1.00 0.00 S ATOM 0 H CYS A 21 -2.115 0.369 -3.692 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.438 -0.467 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.852 -1.096 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.466 -2.009 -1.253 1.00 0.00 H new ATOM 288 N GLY A 22 -0.663 -2.780 -1.803 1.00 0.00 N ATOM 289 CA GLY A 22 -0.285 -4.077 -2.306 1.00 0.00 C ATOM 290 C GLY A 22 0.515 -4.845 -1.265 1.00 0.00 C ATOM 291 O GLY A 22 1.281 -4.285 -0.485 1.00 0.00 O ATOM 0 H GLY A 22 -0.431 -2.628 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.177 -4.642 -2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.306 -3.962 -3.214 1.00 0.00 H new ATOM 295 N LYS A 23 0.307 -6.155 -1.240 1.00 0.00 N ATOM 296 CA LYS A 23 0.979 -7.077 -0.342 1.00 0.00 C ATOM 297 C LYS A 23 2.331 -7.446 -0.962 1.00 0.00 C ATOM 298 O LYS A 23 2.533 -8.584 -1.378 1.00 0.00 O ATOM 299 CB LYS A 23 0.064 -8.300 -0.137 1.00 0.00 C ATOM 300 CG LYS A 23 0.527 -9.222 1.001 1.00 0.00 C ATOM 301 CD LYS A 23 -0.232 -10.561 0.993 1.00 0.00 C ATOM 302 CE LYS A 23 -1.763 -10.429 1.039 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.231 -9.727 2.249 1.00 0.00 N ATOM 0 H LYS A 23 -0.355 -6.616 -1.864 1.00 0.00 H new ATOM 0 HA LYS A 23 1.171 -6.638 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.949 -7.956 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.021 -8.872 -1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.597 -9.409 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.375 -8.723 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.045 -11.115 0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.094 -11.154 1.848 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.105 -9.891 0.155 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.212 -11.422 1.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.248 -9.528 2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.064 -10.325 3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.711 -8.833 2.354 1.00 0.00 H new ATOM 317 N GLY A 24 3.253 -6.482 -1.051 1.00 0.00 N ATOM 318 CA GLY A 24 4.570 -6.732 -1.617 1.00 0.00 C ATOM 319 C GLY A 24 5.596 -5.663 -1.242 1.00 0.00 C ATOM 320 O GLY A 24 5.230 -4.578 -0.792 1.00 0.00 O ATOM 0 H GLY A 24 3.105 -5.523 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.926 -7.704 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.488 -6.784 -2.703 1.00 0.00 H new ATOM 324 N PRO A 25 6.888 -5.964 -1.448 1.00 0.00 N ATOM 325 CA PRO A 25 8.010 -5.204 -0.918 1.00 0.00 C ATOM 326 C PRO A 25 8.126 -3.802 -1.514 1.00 0.00 C ATOM 327 O PRO A 25 8.360 -2.850 -0.774 1.00 0.00 O ATOM 328 CB PRO A 25 9.250 -6.062 -1.191 1.00 0.00 C ATOM 329 CG PRO A 25 8.852 -6.921 -2.392 1.00 0.00 C ATOM 330 CD PRO A 25 7.346 -7.115 -2.208 1.00 0.00 C ATOM 0 HA PRO A 25 7.880 -5.016 0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.121 -5.445 -1.413 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.507 -6.677 -0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.081 -6.424 -3.335 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.382 -7.874 -2.398 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.839 -7.174 -3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.133 -8.043 -1.678 1.00 0.00 H new ATOM 338 N LYS A 26 7.947 -3.667 -2.834 1.00 0.00 N ATOM 339 CA LYS A 26 7.988 -2.383 -3.537 1.00 0.00 C ATOM 340 C LYS A 26 7.107 -1.331 -2.857 1.00 0.00 C ATOM 341 O LYS A 26 7.415 -0.140 -2.871 1.00 0.00 O ATOM 342 CB LYS A 26 7.533 -2.581 -4.992 1.00 0.00 C ATOM 343 CG LYS A 26 8.618 -3.265 -5.835 1.00 0.00 C ATOM 344 CD LYS A 26 8.127 -3.419 -7.283 1.00 0.00 C ATOM 345 CE LYS A 26 9.157 -4.102 -8.198 1.00 0.00 C ATOM 346 NZ LYS A 26 10.369 -3.282 -8.411 1.00 0.00 N ATOM 0 H LYS A 26 7.767 -4.459 -3.451 1.00 0.00 H new ATOM 0 HA LYS A 26 9.015 -2.019 -3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.624 -3.182 -5.011 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.285 -1.615 -5.431 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.535 -2.676 -5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.856 -4.242 -5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.204 -3.999 -7.288 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.887 -2.435 -7.686 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.444 -5.059 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.695 -4.315 -9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.027 -3.791 -9.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.104 -2.378 -8.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.830 -3.099 -7.497 1.00 0.00 H new ATOM 360 N TYR A 27 5.999 -1.779 -2.273 1.00 0.00 N ATOM 361 CA TYR A 27 5.029 -0.953 -1.598 1.00 0.00 C ATOM 362 C TYR A 27 5.374 -0.898 -0.116 1.00 0.00 C ATOM 363 O TYR A 27 5.512 0.175 0.484 1.00 0.00 O ATOM 364 CB TYR A 27 3.685 -1.645 -1.822 1.00 0.00 C ATOM 365 CG TYR A 27 3.212 -1.700 -3.272 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.391 -0.611 -4.149 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.553 -2.848 -3.745 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.723 -0.575 -5.385 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.893 -2.821 -4.987 1.00 0.00 C ATOM 370 CZ TYR A 27 1.922 -1.659 -5.772 1.00 0.00 C ATOM 371 OH TYR A 27 1.176 -1.595 -6.915 1.00 0.00 O ATOM 0 H TYR A 27 5.752 -2.769 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 27 5.008 0.072 -1.969 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.752 -2.664 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.928 -1.132 -1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.046 0.201 -3.869 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.553 -3.752 -3.154 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.826 0.283 -6.033 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.364 -3.695 -5.336 1.00 0.00 H new ATOM 0 HH TYR A 27 1.337 -2.396 -7.456 1.00 0.00 H new ATOM 381 N CYS A 28 5.490 -2.080 0.479 1.00 0.00 N ATOM 382 CA CYS A 28 5.633 -2.217 1.914 1.00 0.00 C ATOM 383 C CYS A 28 6.891 -1.513 2.402 1.00 0.00 C ATOM 384 O CYS A 28 6.793 -0.616 3.235 1.00 0.00 O ATOM 385 CB CYS A 28 5.599 -3.687 2.346 1.00 0.00 C ATOM 386 SG CYS A 28 4.840 -3.878 3.969 1.00 0.00 S ATOM 0 H CYS A 28 5.487 -2.967 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 28 4.778 -1.730 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.044 -4.271 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.614 -4.085 2.368 1.00 0.00 H new ATOM 391 N GLY A 29 8.039 -1.809 1.796 1.00 0.00 N ATOM 392 CA GLY A 29 9.305 -1.141 2.069 1.00 0.00 C ATOM 393 C GLY A 29 9.556 -0.973 3.570 1.00 0.00 C ATOM 394 O GLY A 29 9.285 -1.890 4.341 1.00 0.00 O ATOM 0 H GLY A 29 8.114 -2.537 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.120 -1.715 1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.309 -0.162 1.590 1.00 0.00 H new ATOM 398 N ARG A 30 10.020 0.221 3.964 1.00 0.00 N ATOM 399 CA ARG A 30 10.191 0.671 5.342 1.00 0.00 C ATOM 400 C ARG A 30 10.622 -0.468 6.278 1.00 0.00 C ATOM 401 O ARG A 30 9.956 -0.739 7.273 1.00 0.00 O ATOM 402 CB ARG A 30 8.918 1.395 5.821 1.00 0.00 C ATOM 403 CG ARG A 30 8.712 2.798 5.216 1.00 0.00 C ATOM 404 CD ARG A 30 8.266 2.869 3.751 1.00 0.00 C ATOM 405 NE ARG A 30 7.100 2.017 3.482 1.00 0.00 N ATOM 406 CZ ARG A 30 5.829 2.408 3.328 1.00 0.00 C ATOM 407 NH1 ARG A 30 5.457 3.612 3.762 1.00 0.00 N ATOM 408 NH2 ARG A 30 4.955 1.587 2.742 1.00 0.00 N ATOM 409 OXT ARG A 30 11.766 -1.118 5.936 1.00 0.00 O ATOM 0 H ARG A 30 10.300 0.933 3.289 1.00 0.00 H new ATOM 0 HA ARG A 30 11.011 1.389 5.371 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.052 0.779 5.579 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.953 1.483 6.907 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.971 3.322 5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.648 3.348 5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.026 3.901 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.091 2.566 3.107 1.00 0.00 H new ATOM 0 HE ARG A 30 7.279 1.016 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.139 4.227 4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.491 3.919 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.257 0.669 2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.985 1.877 2.621 1.00 0.00 H new TER 424 ARG A 30