USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -84:sc= 1.2 USER MOD Set 1.2: A 30 CYS SG : rot 86:sc= -0.682 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00392 USER MOD Single : A 11 THR OG1 : rot 89:sc= 0.29 USER MOD Single : A 13 HIS : no HD1:sc= -0.187 K(o=-0.19,f=-2.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0201 X(o=-0.02,f=-0.21) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 6.436 1.474 -1.932 1.00 10.00 N ATOM 31 CA ALA A 3 7.607 1.159 -2.753 1.00 10.00 C ATOM 32 C ALA A 3 7.276 0.938 -4.240 1.00 10.00 C ATOM 33 O ALA A 3 7.899 1.542 -5.103 1.00 10.00 O ATOM 34 CB ALA A 3 8.335 -0.049 -2.179 1.00 10.00 C ATOM 0 HA ALA A 3 8.257 2.033 -2.719 1.00 10.00 H new ATOM 0 HB1 ALA A 3 9.205 -0.277 -2.796 1.00 10.00 H new ATOM 0 HB2 ALA A 3 8.659 0.171 -1.162 1.00 10.00 H new ATOM 0 HB3 ALA A 3 7.663 -0.907 -2.168 1.00 10.00 H new ATOM 40 N GLN A 4 6.222 0.174 -4.545 1.00 10.00 N ATOM 41 CA GLN A 4 5.729 -0.024 -5.920 1.00 10.00 C ATOM 42 C GLN A 4 5.543 1.299 -6.697 1.00 10.00 C ATOM 43 O GLN A 4 5.714 1.379 -7.910 1.00 10.00 O ATOM 44 CB GLN A 4 4.422 -0.838 -5.859 1.00 10.00 C ATOM 45 CG GLN A 4 3.178 0.045 -5.637 1.00 10.00 C ATOM 46 CD GLN A 4 1.870 -0.721 -5.536 1.00 10.00 C ATOM 47 OE1 GLN A 4 1.829 -1.916 -5.318 1.00 10.00 O ATOM 48 NE2 GLN A 4 0.749 -0.041 -5.611 1.00 10.00 N ATOM 0 H GLN A 4 5.680 -0.330 -3.843 1.00 10.00 H new ATOM 0 HA GLN A 4 6.485 -0.575 -6.480 1.00 10.00 H new ATOM 0 HB2 GLN A 4 4.304 -1.397 -6.787 1.00 10.00 H new ATOM 0 HB3 GLN A 4 4.492 -1.569 -5.053 1.00 10.00 H new ATOM 0 HG2 GLN A 4 3.317 0.623 -4.723 1.00 10.00 H new ATOM 0 HG3 GLN A 4 3.104 0.759 -6.458 1.00 10.00 H new ATOM 0 HE21 GLN A 4 0.772 0.962 -5.794 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -0.145 -0.516 -5.487 1.00 10.00 H new ATOM 57 N PHE A 5 5.166 2.339 -5.949 1.00 10.00 N ATOM 58 CA PHE A 5 4.963 3.699 -6.394 1.00 10.00 C ATOM 59 C PHE A 5 6.248 4.487 -6.339 1.00 10.00 C ATOM 60 O PHE A 5 6.568 5.113 -7.326 1.00 10.00 O ATOM 61 CB PHE A 5 3.912 4.367 -5.514 1.00 10.00 C ATOM 62 CG PHE A 5 3.425 5.662 -6.102 1.00 10.00 C ATOM 63 CD1 PHE A 5 4.182 6.848 -5.998 1.00 10.00 C ATOM 64 CD2 PHE A 5 2.191 5.665 -6.764 1.00 10.00 C ATOM 65 CE1 PHE A 5 3.692 8.037 -6.562 1.00 10.00 C ATOM 66 CE2 PHE A 5 1.683 6.865 -7.269 1.00 10.00 C ATOM 67 CZ PHE A 5 2.449 8.039 -7.212 1.00 10.00 C ATOM 0 H PHE A 5 4.985 2.234 -4.951 1.00 10.00 H new ATOM 0 HA PHE A 5 4.622 3.677 -7.429 1.00 10.00 H new ATOM 0 HB2 PHE A 5 3.068 3.690 -5.380 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.332 4.553 -4.526 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.134 6.841 -5.487 1.00 10.00 H new ATOM 0 HD2 PHE A 5 1.636 4.746 -6.883 1.00 10.00 H new ATOM 0 HE1 PHE A 5 4.270 8.947 -6.496 1.00 10.00 H new ATOM 0 HE2 PHE A 5 0.695 6.889 -7.705 1.00 10.00 H new ATOM 0 HZ PHE A 5 2.081 8.946 -7.669 1.00 10.00 H new ATOM 77 N LYS A 6 7.022 4.442 -5.251 1.00 10.00 N ATOM 78 CA LYS A 6 8.335 5.101 -5.128 1.00 10.00 C ATOM 79 C LYS A 6 9.236 4.733 -6.298 1.00 10.00 C ATOM 80 O LYS A 6 9.942 5.582 -6.821 1.00 10.00 O ATOM 81 CB LYS A 6 8.967 4.835 -3.738 1.00 10.00 C ATOM 82 CG LYS A 6 9.992 3.687 -3.639 1.00 10.00 C ATOM 83 CD LYS A 6 11.372 4.082 -4.166 1.00 10.00 C ATOM 84 CE LYS A 6 12.382 4.044 -3.030 1.00 10.00 C ATOM 85 NZ LYS A 6 13.514 4.930 -3.377 1.00 10.00 N ATOM 0 H LYS A 6 6.751 3.935 -4.408 1.00 10.00 H new ATOM 0 HA LYS A 6 8.198 6.181 -5.184 1.00 10.00 H new ATOM 0 HB2 LYS A 6 9.454 5.752 -3.407 1.00 10.00 H new ATOM 0 HB3 LYS A 6 8.161 4.630 -3.034 1.00 10.00 H new ATOM 0 HG2 LYS A 6 10.081 3.373 -2.599 1.00 10.00 H new ATOM 0 HG3 LYS A 6 9.625 2.828 -4.201 1.00 10.00 H new ATOM 0 HD2 LYS A 6 11.677 3.401 -4.961 1.00 10.00 H new ATOM 0 HD3 LYS A 6 11.334 5.081 -4.599 1.00 10.00 H new ATOM 0 HE2 LYS A 6 11.917 4.370 -2.099 1.00 10.00 H new ATOM 0 HE3 LYS A 6 12.734 3.025 -2.870 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 14.215 4.915 -2.609 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 13.958 4.598 -4.257 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 13.167 5.901 -3.510 1.00 10.00 H new ATOM 99 N GLU A 7 9.177 3.471 -6.708 1.00 10.00 N ATOM 100 CA GLU A 7 9.910 2.930 -7.838 1.00 10.00 C ATOM 101 C GLU A 7 9.361 3.454 -9.140 1.00 10.00 C ATOM 102 O GLU A 7 10.151 3.871 -9.976 1.00 10.00 O ATOM 103 CB GLU A 7 9.916 1.394 -7.834 1.00 10.00 C ATOM 104 CG GLU A 7 11.004 0.867 -6.898 1.00 10.00 C ATOM 105 CD GLU A 7 10.838 -0.636 -6.681 1.00 10.00 C ATOM 106 OE1 GLU A 7 11.354 -1.395 -7.532 1.00 10.00 O ATOM 107 OE2 GLU A 7 10.204 -0.996 -5.662 1.00 10.00 O ATOM 0 H GLU A 7 8.595 2.774 -6.243 1.00 10.00 H new ATOM 0 HA GLU A 7 10.943 3.264 -7.739 1.00 10.00 H new ATOM 0 HB2 GLU A 7 8.942 1.021 -7.516 1.00 10.00 H new ATOM 0 HB3 GLU A 7 10.085 1.022 -8.845 1.00 10.00 H new ATOM 0 HG2 GLU A 7 11.987 1.073 -7.321 1.00 10.00 H new ATOM 0 HG3 GLU A 7 10.953 1.387 -5.941 1.00 10.00 H new ATOM 114 N CYS A 8 8.040 3.521 -9.288 1.00 10.00 N ATOM 115 CA CYS A 8 7.448 4.144 -10.453 1.00 10.00 C ATOM 116 C CYS A 8 7.777 5.625 -10.500 1.00 10.00 C ATOM 117 O CYS A 8 8.193 6.096 -11.530 1.00 10.00 O ATOM 118 CB CYS A 8 5.942 3.943 -10.456 1.00 10.00 C ATOM 119 SG CYS A 8 5.335 3.738 -12.140 1.00 10.00 S ATOM 0 H CYS A 8 7.368 3.151 -8.615 1.00 10.00 H new ATOM 0 HA CYS A 8 7.868 3.669 -11.340 1.00 10.00 H new ATOM 0 HB2 CYS A 8 5.685 3.066 -9.862 1.00 10.00 H new ATOM 0 HB3 CYS A 8 5.454 4.799 -9.989 1.00 10.00 H new ATOM 124 N TYR A 9 7.677 6.361 -9.407 1.00 10.00 N ATOM 125 CA TYR A 9 8.000 7.777 -9.310 1.00 10.00 C ATOM 126 C TYR A 9 9.461 8.065 -9.635 1.00 10.00 C ATOM 127 O TYR A 9 9.729 8.866 -10.519 1.00 10.00 O ATOM 128 CB TYR A 9 7.659 8.253 -7.900 1.00 10.00 C ATOM 129 CG TYR A 9 7.551 9.749 -7.787 1.00 10.00 C ATOM 130 CD1 TYR A 9 8.681 10.546 -7.521 1.00 10.00 C ATOM 131 CD2 TYR A 9 6.283 10.334 -7.895 1.00 10.00 C ATOM 132 CE1 TYR A 9 8.525 11.926 -7.286 1.00 10.00 C ATOM 133 CE2 TYR A 9 6.131 11.696 -7.622 1.00 10.00 C ATOM 134 CZ TYR A 9 7.231 12.507 -7.320 1.00 10.00 C ATOM 135 OH TYR A 9 6.987 13.820 -7.075 1.00 10.00 O ATOM 0 H TYR A 9 7.354 5.971 -8.521 1.00 10.00 H new ATOM 0 HA TYR A 9 7.410 8.319 -10.049 1.00 10.00 H new ATOM 0 HB2 TYR A 9 6.716 7.803 -7.590 1.00 10.00 H new ATOM 0 HB3 TYR A 9 8.424 7.898 -7.209 1.00 10.00 H new ATOM 0 HD1 TYR A 9 9.665 10.100 -7.497 1.00 10.00 H new ATOM 0 HD2 TYR A 9 5.431 9.738 -8.187 1.00 10.00 H new ATOM 0 HE1 TYR A 9 9.389 12.541 -7.080 1.00 10.00 H new ATOM 0 HE2 TYR A 9 5.143 12.132 -7.645 1.00 10.00 H new ATOM 0 HH TYR A 9 6.026 13.995 -7.155 1.00 10.00 H new ATOM 145 N ASP A 10 10.403 7.404 -8.957 1.00 10.00 N ATOM 146 CA ASP A 10 11.854 7.565 -9.158 1.00 10.00 C ATOM 147 C ASP A 10 12.264 7.198 -10.597 1.00 10.00 C ATOM 148 O ASP A 10 12.927 7.963 -11.304 1.00 10.00 O ATOM 149 CB ASP A 10 12.616 6.690 -8.136 1.00 10.00 C ATOM 150 CG ASP A 10 14.023 7.216 -7.836 1.00 10.00 C ATOM 151 OD1 ASP A 10 14.124 8.411 -7.482 1.00 10.00 O ATOM 152 OD2 ASP A 10 14.987 6.423 -7.922 1.00 10.00 O ATOM 0 H ASP A 10 10.176 6.723 -8.233 1.00 10.00 H new ATOM 0 HA ASP A 10 12.113 8.612 -9.001 1.00 10.00 H new ATOM 0 HB2 ASP A 10 12.045 6.643 -7.208 1.00 10.00 H new ATOM 0 HB3 ASP A 10 12.688 5.672 -8.518 1.00 10.00 H new ATOM 157 N THR A 11 11.825 6.022 -11.048 1.00 10.00 N ATOM 158 CA THR A 11 12.092 5.470 -12.391 1.00 10.00 C ATOM 159 C THR A 11 11.372 6.248 -13.493 1.00 10.00 C ATOM 160 O THR A 11 12.002 6.581 -14.497 1.00 10.00 O ATOM 161 CB THR A 11 11.732 3.977 -12.486 1.00 10.00 C ATOM 162 OG1 THR A 11 12.493 3.251 -11.553 1.00 10.00 O ATOM 163 CG2 THR A 11 11.983 3.333 -13.851 1.00 10.00 C ATOM 0 H THR A 11 11.254 5.401 -10.474 1.00 10.00 H new ATOM 0 HA THR A 11 13.166 5.576 -12.545 1.00 10.00 H new ATOM 0 HB THR A 11 10.659 3.939 -12.296 1.00 10.00 H new ATOM 0 HG1 THR A 11 12.019 3.222 -10.696 1.00 10.00 H new ATOM 0 HG21 THR A 11 11.698 2.282 -13.815 1.00 10.00 H new ATOM 0 HG22 THR A 11 11.390 3.844 -14.609 1.00 10.00 H new ATOM 0 HG23 THR A 11 13.040 3.414 -14.103 1.00 10.00 H new ATOM 171 N CYS A 12 10.107 6.633 -13.289 1.00 10.00 N ATOM 172 CA CYS A 12 9.407 7.570 -14.166 1.00 10.00 C ATOM 173 C CYS A 12 10.181 8.886 -14.195 1.00 10.00 C ATOM 174 O CYS A 12 10.469 9.388 -15.270 1.00 10.00 O ATOM 175 CB CYS A 12 7.938 7.789 -13.768 1.00 10.00 C ATOM 176 SG CYS A 12 7.017 8.714 -15.018 1.00 10.00 S ATOM 0 H CYS A 12 9.541 6.301 -12.508 1.00 10.00 H new ATOM 0 HA CYS A 12 9.371 7.137 -15.166 1.00 10.00 H new ATOM 0 HB2 CYS A 12 7.459 6.823 -13.609 1.00 10.00 H new ATOM 0 HB3 CYS A 12 7.897 8.325 -12.820 1.00 10.00 H new ATOM 0 HG CYS A 12 7.210 9.988 -14.845 1.00 10.00 H new ATOM 181 N HIS A 13 10.652 9.417 -13.058 1.00 10.00 N ATOM 182 CA HIS A 13 11.472 10.638 -13.017 1.00 10.00 C ATOM 183 C HIS A 13 12.743 10.569 -13.857 1.00 10.00 C ATOM 184 O HIS A 13 13.185 11.605 -14.332 1.00 10.00 O ATOM 185 CB HIS A 13 11.869 11.003 -11.592 1.00 10.00 C ATOM 186 CG HIS A 13 12.044 12.483 -11.454 1.00 10.00 C ATOM 187 ND1 HIS A 13 13.239 13.164 -11.475 1.00 10.00 N ATOM 188 CD2 HIS A 13 11.030 13.371 -11.249 1.00 10.00 C ATOM 189 CE1 HIS A 13 12.954 14.461 -11.259 1.00 10.00 C ATOM 190 NE2 HIS A 13 11.619 14.612 -11.112 1.00 10.00 N ATOM 0 H HIS A 13 10.475 9.012 -12.139 1.00 10.00 H new ATOM 0 HA HIS A 13 10.826 11.403 -13.446 1.00 10.00 H new ATOM 0 HB2 HIS A 13 11.105 10.656 -10.896 1.00 10.00 H new ATOM 0 HB3 HIS A 13 12.797 10.496 -11.326 1.00 10.00 H new ATOM 0 HD2 HIS A 13 9.974 13.148 -11.203 1.00 10.00 H new ATOM 0 HE1 HIS A 13 13.680 15.259 -11.211 1.00 10.00 H new ATOM 0 HE2 HIS A 13 11.132 15.490 -10.931 1.00 10.00 H new ATOM 199 N LYS A 14 13.335 9.386 -14.003 1.00 10.00 N ATOM 200 CA LYS A 14 14.438 9.073 -14.927 1.00 10.00 C ATOM 201 C LYS A 14 14.054 9.310 -16.384 1.00 10.00 C ATOM 202 O LYS A 14 14.524 10.287 -16.953 1.00 10.00 O ATOM 203 CB LYS A 14 14.960 7.650 -14.657 1.00 10.00 C ATOM 204 CG LYS A 14 16.413 7.683 -14.187 1.00 10.00 C ATOM 205 CD LYS A 14 16.706 6.496 -13.257 1.00 10.00 C ATOM 206 CE LYS A 14 17.573 6.998 -12.102 1.00 10.00 C ATOM 207 NZ LYS A 14 18.676 6.058 -11.812 1.00 10.00 N ATOM 0 H LYS A 14 13.049 8.574 -13.455 1.00 10.00 H new ATOM 0 HA LYS A 14 15.260 9.764 -14.738 1.00 10.00 H new ATOM 0 HB2 LYS A 14 14.340 7.168 -13.901 1.00 10.00 H new ATOM 0 HB3 LYS A 14 14.880 7.051 -15.564 1.00 10.00 H new ATOM 0 HG2 LYS A 14 17.080 7.651 -15.048 1.00 10.00 H new ATOM 0 HG3 LYS A 14 16.611 8.619 -13.665 1.00 10.00 H new ATOM 0 HD2 LYS A 14 15.776 6.071 -12.878 1.00 10.00 H new ATOM 0 HD3 LYS A 14 17.220 5.704 -13.802 1.00 10.00 H new ATOM 0 HE2 LYS A 14 17.982 7.977 -12.350 1.00 10.00 H new ATOM 0 HE3 LYS A 14 16.958 7.126 -11.211 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 19.247 6.425 -11.024 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 18.283 5.131 -11.552 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 19.276 5.955 -12.656 1.00 10.00 H new ATOM 221 N GLU A 15 13.156 8.501 -16.939 1.00 10.00 N ATOM 222 CA GLU A 15 12.620 8.680 -18.308 1.00 10.00 C ATOM 223 C GLU A 15 11.848 10.007 -18.508 1.00 10.00 C ATOM 224 O GLU A 15 11.609 10.475 -19.617 1.00 10.00 O ATOM 225 CB GLU A 15 11.737 7.469 -18.647 1.00 10.00 C ATOM 226 CG GLU A 15 11.588 7.291 -20.168 1.00 10.00 C ATOM 227 CD GLU A 15 11.388 5.823 -20.575 1.00 10.00 C ATOM 228 OE1 GLU A 15 12.275 5.000 -20.242 1.00 10.00 O ATOM 229 OE2 GLU A 15 10.353 5.535 -21.220 1.00 10.00 O ATOM 0 H GLU A 15 12.768 7.691 -16.456 1.00 10.00 H new ATOM 0 HA GLU A 15 13.467 8.742 -18.992 1.00 10.00 H new ATOM 0 HB2 GLU A 15 12.171 6.568 -18.215 1.00 10.00 H new ATOM 0 HB3 GLU A 15 10.753 7.597 -18.196 1.00 10.00 H new ATOM 0 HG2 GLU A 15 10.740 7.880 -20.517 1.00 10.00 H new ATOM 0 HG3 GLU A 15 12.475 7.684 -20.665 1.00 10.00 H new ATOM 236 N CYS A 16 11.485 10.678 -17.419 1.00 10.00 N ATOM 237 CA CYS A 16 10.873 11.995 -17.439 1.00 10.00 C ATOM 238 C CYS A 16 11.903 13.124 -17.603 1.00 10.00 C ATOM 239 O CYS A 16 11.819 13.955 -18.503 1.00 10.00 O ATOM 240 CB CYS A 16 10.073 12.238 -16.171 1.00 10.00 C ATOM 241 SG CYS A 16 9.097 13.761 -16.314 1.00 10.00 S ATOM 0 H CYS A 16 11.613 10.309 -16.477 1.00 10.00 H new ATOM 0 HA CYS A 16 10.213 12.009 -18.306 1.00 10.00 H new ATOM 0 HB2 CYS A 16 9.412 11.392 -15.984 1.00 10.00 H new ATOM 0 HB3 CYS A 16 10.747 12.310 -15.317 1.00 10.00 H new ATOM 246 N SER A 17 12.844 13.228 -16.661 1.00 10.00 N ATOM 247 CA SER A 17 13.967 14.184 -16.725 1.00 10.00 C ATOM 248 C SER A 17 14.850 13.965 -17.970 1.00 10.00 C ATOM 249 O SER A 17 15.441 14.930 -18.442 1.00 10.00 O ATOM 250 CB SER A 17 14.826 14.087 -15.455 1.00 10.00 C ATOM 251 OG SER A 17 14.963 15.311 -14.752 1.00 10.00 O ATOM 0 H SER A 17 12.853 12.648 -15.822 1.00 10.00 H new ATOM 0 HA SER A 17 13.533 15.181 -16.798 1.00 10.00 H new ATOM 0 HB2 SER A 17 14.387 13.345 -14.788 1.00 10.00 H new ATOM 0 HB3 SER A 17 15.817 13.724 -15.727 1.00 10.00 H new ATOM 0 HG SER A 17 15.519 15.171 -13.957 1.00 10.00 H new ATOM 257 N ASP A 18 14.869 12.755 -18.550 1.00 10.00 N ATOM 258 CA ASP A 18 15.413 12.429 -19.890 1.00 10.00 C ATOM 259 C ASP A 18 14.878 13.373 -20.971 1.00 10.00 C ATOM 260 O ASP A 18 15.660 13.915 -21.751 1.00 10.00 O ATOM 261 CB ASP A 18 15.105 10.959 -20.225 1.00 10.00 C ATOM 262 CG ASP A 18 15.218 10.631 -21.721 1.00 10.00 C ATOM 263 OD1 ASP A 18 16.296 10.894 -22.298 1.00 10.00 O ATOM 264 OD2 ASP A 18 14.205 10.151 -22.275 1.00 10.00 O ATOM 0 H ASP A 18 14.489 11.934 -18.080 1.00 10.00 H new ATOM 0 HA ASP A 18 16.494 12.569 -19.867 1.00 10.00 H new ATOM 0 HB2 ASP A 18 15.789 10.318 -19.669 1.00 10.00 H new ATOM 0 HB3 ASP A 18 14.097 10.721 -19.885 1.00 10.00 H new ATOM 269 N LYS A 19 13.580 13.724 -20.944 1.00 10.00 N ATOM 270 CA LYS A 19 13.005 14.717 -21.850 1.00 10.00 C ATOM 271 C LYS A 19 13.663 16.103 -21.790 1.00 10.00 C ATOM 272 O LYS A 19 13.307 16.953 -22.606 1.00 10.00 O ATOM 273 CB LYS A 19 11.489 14.806 -21.603 1.00 10.00 C ATOM 274 CG LYS A 19 10.671 14.094 -22.678 1.00 10.00 C ATOM 275 CD LYS A 19 9.855 15.112 -23.468 1.00 10.00 C ATOM 276 CE LYS A 19 9.470 14.506 -24.813 1.00 10.00 C ATOM 277 NZ LYS A 19 10.482 14.853 -25.845 1.00 10.00 N ATOM 0 H LYS A 19 12.906 13.324 -20.291 1.00 10.00 H new ATOM 0 HA LYS A 19 13.207 14.369 -22.863 1.00 10.00 H new ATOM 0 HB2 LYS A 19 11.258 14.372 -20.630 1.00 10.00 H new ATOM 0 HB3 LYS A 19 11.193 15.854 -21.563 1.00 10.00 H new ATOM 0 HG2 LYS A 19 11.333 13.547 -23.349 1.00 10.00 H new ATOM 0 HG3 LYS A 19 10.008 13.362 -22.217 1.00 10.00 H new ATOM 0 HD2 LYS A 19 8.960 15.391 -22.911 1.00 10.00 H new ATOM 0 HD3 LYS A 19 10.434 16.023 -23.618 1.00 10.00 H new ATOM 0 HE2 LYS A 19 9.391 13.423 -24.722 1.00 10.00 H new ATOM 0 HE3 LYS A 19 8.490 14.873 -25.117 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 10.207 14.434 -26.756 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 10.538 15.887 -25.943 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 11.411 14.482 -25.559 1.00 10.00 H new ATOM 291 N GLY A 20 14.547 16.332 -20.817 1.00 10.00 N ATOM 292 CA GLY A 20 15.300 17.558 -20.552 1.00 10.00 C ATOM 293 C GLY A 20 14.460 18.618 -19.841 1.00 10.00 C ATOM 294 O GLY A 20 14.785 19.802 -19.850 1.00 10.00 O ATOM 0 H GLY A 20 14.773 15.604 -20.139 1.00 10.00 H new ATOM 0 HA2 GLY A 20 16.172 17.321 -19.942 1.00 10.00 H new ATOM 0 HA3 GLY A 20 15.670 17.964 -21.493 1.00 10.00 H new ATOM 298 N ASN A 21 13.346 18.188 -19.248 1.00 10.00 N ATOM 299 CA ASN A 21 12.437 19.031 -18.489 1.00 10.00 C ATOM 300 C ASN A 21 12.979 19.352 -17.092 1.00 10.00 C ATOM 301 O ASN A 21 13.910 18.727 -16.583 1.00 10.00 O ATOM 302 CB ASN A 21 11.049 18.373 -18.431 1.00 10.00 C ATOM 303 CG ASN A 21 10.080 18.978 -19.424 1.00 10.00 C ATOM 304 OD1 ASN A 21 9.908 20.178 -19.505 1.00 10.00 O ATOM 305 ND2 ASN A 21 9.337 18.178 -20.146 1.00 10.00 N ATOM 0 H ASN A 21 13.047 17.214 -19.287 1.00 10.00 H new ATOM 0 HA ASN A 21 12.346 19.989 -19.001 1.00 10.00 H new ATOM 0 HB2 ASN A 21 11.148 17.306 -18.628 1.00 10.00 H new ATOM 0 HB3 ASN A 21 10.644 18.475 -17.424 1.00 10.00 H new ATOM 0 HD21 ASN A 21 8.625 18.564 -20.766 1.00 10.00 H new ATOM 0 HD22 ASN A 21 9.470 17.168 -20.089 1.00 10.00 H new ATOM 312 N GLY A 22 12.300 20.277 -16.415 1.00 10.00 N ATOM 313 CA GLY A 22 12.608 20.599 -15.021 1.00 10.00 C ATOM 314 C GLY A 22 12.220 19.457 -14.080 1.00 10.00 C ATOM 315 O GLY A 22 11.192 18.811 -14.276 1.00 10.00 O ATOM 0 H GLY A 22 11.531 20.818 -16.810 1.00 10.00 H new ATOM 0 HA2 GLY A 22 13.673 20.807 -14.922 1.00 10.00 H new ATOM 0 HA3 GLY A 22 12.078 21.506 -14.731 1.00 10.00 H new ATOM 319 N PHE A 23 13.001 19.272 -13.009 1.00 10.00 N ATOM 320 CA PHE A 23 12.777 18.271 -11.946 1.00 10.00 C ATOM 321 C PHE A 23 11.350 18.318 -11.399 1.00 10.00 C ATOM 322 O PHE A 23 10.677 17.298 -11.451 1.00 10.00 O ATOM 323 CB PHE A 23 13.779 18.479 -10.791 1.00 10.00 C ATOM 324 CG PHE A 23 13.848 17.347 -9.771 1.00 10.00 C ATOM 325 CD1 PHE A 23 12.740 16.960 -8.977 1.00 10.00 C ATOM 326 CD2 PHE A 23 15.068 16.658 -9.613 1.00 10.00 C ATOM 327 CE1 PHE A 23 12.861 15.875 -8.093 1.00 10.00 C ATOM 328 CE2 PHE A 23 15.171 15.565 -8.734 1.00 10.00 C ATOM 329 CZ PHE A 23 14.055 15.158 -7.988 1.00 10.00 C ATOM 0 H PHE A 23 13.838 19.833 -12.848 1.00 10.00 H new ATOM 0 HA PHE A 23 12.931 17.290 -12.396 1.00 10.00 H new ATOM 0 HB2 PHE A 23 14.772 18.623 -11.216 1.00 10.00 H new ATOM 0 HB3 PHE A 23 13.519 19.400 -10.269 1.00 10.00 H new ATOM 0 HD1 PHE A 23 11.806 17.497 -9.051 1.00 10.00 H new ATOM 0 HD2 PHE A 23 15.935 16.974 -10.174 1.00 10.00 H new ATOM 0 HE1 PHE A 23 12.016 15.590 -7.484 1.00 10.00 H new ATOM 0 HE2 PHE A 23 16.109 15.039 -8.633 1.00 10.00 H new ATOM 0 HZ PHE A 23 14.118 14.298 -7.338 1.00 10.00 H new ATOM 339 N THR A 24 10.923 19.478 -10.884 1.00 10.00 N ATOM 340 CA THR A 24 9.593 19.766 -10.300 1.00 10.00 C ATOM 341 C THR A 24 8.464 19.387 -11.246 1.00 10.00 C ATOM 342 O THR A 24 7.585 18.616 -10.886 1.00 10.00 O ATOM 343 CB THR A 24 9.467 21.265 -9.923 1.00 10.00 C ATOM 344 OG1 THR A 24 9.930 21.456 -8.616 1.00 10.00 O ATOM 345 CG2 THR A 24 8.066 21.894 -10.056 1.00 10.00 C ATOM 0 H THR A 24 11.531 20.297 -10.859 1.00 10.00 H new ATOM 0 HA THR A 24 9.506 19.157 -9.400 1.00 10.00 H new ATOM 0 HB THR A 24 10.076 21.783 -10.664 1.00 10.00 H new ATOM 0 HG1 THR A 24 9.853 22.403 -8.377 1.00 10.00 H new ATOM 0 HG21 THR A 24 8.109 22.943 -9.764 1.00 10.00 H new ATOM 0 HG22 THR A 24 7.730 21.819 -11.090 1.00 10.00 H new ATOM 0 HG23 THR A 24 7.367 21.365 -9.408 1.00 10.00 H new ATOM 353 N PHE A 25 8.491 19.926 -12.468 1.00 10.00 N ATOM 354 CA PHE A 25 7.533 19.571 -13.508 1.00 10.00 C ATOM 355 C PHE A 25 7.510 18.064 -13.721 1.00 10.00 C ATOM 356 O PHE A 25 6.445 17.462 -13.695 1.00 10.00 O ATOM 357 CB PHE A 25 7.889 20.300 -14.802 1.00 10.00 C ATOM 358 CG PHE A 25 7.096 19.795 -15.990 1.00 10.00 C ATOM 359 CD1 PHE A 25 5.774 20.234 -16.199 1.00 10.00 C ATOM 360 CD2 PHE A 25 7.654 18.819 -16.840 1.00 10.00 C ATOM 361 CE1 PHE A 25 5.050 19.767 -17.310 1.00 10.00 C ATOM 362 CE2 PHE A 25 6.920 18.336 -17.934 1.00 10.00 C ATOM 363 CZ PHE A 25 5.633 18.837 -18.190 1.00 10.00 C ATOM 0 H PHE A 25 9.179 20.620 -12.760 1.00 10.00 H new ATOM 0 HA PHE A 25 6.535 19.878 -13.196 1.00 10.00 H new ATOM 0 HB2 PHE A 25 7.708 21.367 -14.676 1.00 10.00 H new ATOM 0 HB3 PHE A 25 8.954 20.179 -15.002 1.00 10.00 H new ATOM 0 HD1 PHE A 25 5.318 20.927 -15.508 1.00 10.00 H new ATOM 0 HD2 PHE A 25 8.648 18.442 -16.649 1.00 10.00 H new ATOM 0 HE1 PHE A 25 4.046 20.122 -17.488 1.00 10.00 H new ATOM 0 HE2 PHE A 25 7.344 17.580 -18.578 1.00 10.00 H new ATOM 0 HZ PHE A 25 5.090 18.508 -19.064 1.00 10.00 H new ATOM 373 N CYS A 26 8.683 17.452 -13.880 1.00 10.00 N ATOM 374 CA CYS A 26 8.795 16.024 -13.994 1.00 10.00 C ATOM 375 C CYS A 26 8.250 15.277 -12.792 1.00 10.00 C ATOM 376 O CYS A 26 7.648 14.252 -12.991 1.00 10.00 O ATOM 377 CB CYS A 26 10.246 15.653 -14.277 1.00 10.00 C ATOM 378 SG CYS A 26 10.403 15.327 -16.037 1.00 10.00 S ATOM 0 H CYS A 26 9.574 17.945 -13.932 1.00 10.00 H new ATOM 0 HA CYS A 26 8.169 15.710 -14.829 1.00 10.00 H new ATOM 0 HB2 CYS A 26 10.912 16.463 -13.979 1.00 10.00 H new ATOM 0 HB3 CYS A 26 10.534 14.775 -13.700 1.00 10.00 H new ATOM 383 N GLU A 27 8.412 15.781 -11.579 1.00 10.00 N ATOM 384 CA GLU A 27 7.867 15.255 -10.330 1.00 10.00 C ATOM 385 C GLU A 27 6.347 15.330 -10.314 1.00 10.00 C ATOM 386 O GLU A 27 5.716 14.303 -10.492 1.00 10.00 O ATOM 387 CB GLU A 27 8.476 16.013 -9.139 1.00 10.00 C ATOM 388 CG GLU A 27 9.456 15.141 -8.364 1.00 10.00 C ATOM 389 CD GLU A 27 9.581 15.502 -6.870 1.00 10.00 C ATOM 390 OE1 GLU A 27 9.201 16.635 -6.499 1.00 10.00 O ATOM 391 OE2 GLU A 27 10.224 14.694 -6.159 1.00 10.00 O ATOM 0 H GLU A 27 8.964 16.625 -11.427 1.00 10.00 H new ATOM 0 HA GLU A 27 8.135 14.202 -10.248 1.00 10.00 H new ATOM 0 HB2 GLU A 27 8.987 16.906 -9.498 1.00 10.00 H new ATOM 0 HB3 GLU A 27 7.680 16.347 -8.474 1.00 10.00 H new ATOM 0 HG2 GLU A 27 9.144 14.100 -8.450 1.00 10.00 H new ATOM 0 HG3 GLU A 27 10.439 15.219 -8.828 1.00 10.00 H new ATOM 398 N MET A 28 5.772 16.535 -10.237 1.00 10.00 N ATOM 399 CA MET A 28 4.325 16.814 -10.284 1.00 10.00 C ATOM 400 C MET A 28 3.603 16.070 -11.412 1.00 10.00 C ATOM 401 O MET A 28 2.425 15.734 -11.305 1.00 10.00 O ATOM 402 CB MET A 28 4.115 18.329 -10.474 1.00 10.00 C ATOM 403 CG MET A 28 3.635 19.017 -9.202 1.00 10.00 C ATOM 404 SD MET A 28 1.884 18.669 -8.883 1.00 10.00 S ATOM 405 CE MET A 28 1.406 20.159 -7.981 1.00 10.00 C ATOM 0 H MET A 28 6.326 17.386 -10.135 1.00 10.00 H new ATOM 0 HA MET A 28 3.900 16.464 -9.343 1.00 10.00 H new ATOM 0 HB2 MET A 28 5.051 18.784 -10.798 1.00 10.00 H new ATOM 0 HB3 MET A 28 3.388 18.495 -11.269 1.00 10.00 H new ATOM 0 HG2 MET A 28 4.234 18.681 -8.356 1.00 10.00 H new ATOM 0 HG3 MET A 28 3.784 20.093 -9.290 1.00 10.00 H new ATOM 0 HE1 MET A 28 0.351 20.099 -7.712 1.00 10.00 H new ATOM 0 HE2 MET A 28 2.007 20.245 -7.076 1.00 10.00 H new ATOM 0 HE3 MET A 28 1.571 21.034 -8.610 1.00 10.00 H new ATOM 415 N LYS A 29 4.314 15.819 -12.515 1.00 10.00 N ATOM 416 CA LYS A 29 3.846 14.963 -13.595 1.00 10.00 C ATOM 417 C LYS A 29 3.986 13.482 -13.250 1.00 10.00 C ATOM 418 O LYS A 29 2.966 12.820 -13.221 1.00 10.00 O ATOM 419 CB LYS A 29 4.517 15.369 -14.907 1.00 10.00 C ATOM 420 CG LYS A 29 3.628 15.004 -16.098 1.00 10.00 C ATOM 421 CD LYS A 29 3.607 13.501 -16.387 1.00 10.00 C ATOM 422 CE LYS A 29 2.782 13.189 -17.620 1.00 10.00 C ATOM 423 NZ LYS A 29 3.656 12.933 -18.781 1.00 10.00 N ATOM 0 H LYS A 29 5.241 16.212 -12.680 1.00 10.00 H new ATOM 0 HA LYS A 29 2.775 15.109 -13.733 1.00 10.00 H new ATOM 0 HB2 LYS A 29 4.712 16.441 -14.906 1.00 10.00 H new ATOM 0 HB3 LYS A 29 5.482 14.870 -14.999 1.00 10.00 H new ATOM 0 HG2 LYS A 29 2.611 15.346 -15.904 1.00 10.00 H new ATOM 0 HG3 LYS A 29 3.979 15.534 -16.983 1.00 10.00 H new ATOM 0 HD2 LYS A 29 4.626 13.141 -16.528 1.00 10.00 H new ATOM 0 HD3 LYS A 29 3.197 12.969 -15.528 1.00 10.00 H new ATOM 0 HE2 LYS A 29 2.154 12.318 -17.433 1.00 10.00 H new ATOM 0 HE3 LYS A 29 2.115 14.023 -17.838 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 3.072 12.721 -19.615 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 4.238 13.774 -18.970 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 4.275 12.123 -18.577 1.00 10.00 H new ATOM 437 N CYS A 30 5.195 12.965 -13.036 1.00 10.00 N ATOM 438 CA CYS A 30 5.501 11.588 -12.600 1.00 10.00 C ATOM 439 C CYS A 30 4.663 11.074 -11.422 1.00 10.00 C ATOM 440 O CYS A 30 4.426 9.873 -11.331 1.00 10.00 O ATOM 441 CB CYS A 30 6.965 11.494 -12.184 1.00 10.00 C ATOM 442 SG CYS A 30 8.114 11.553 -13.579 1.00 10.00 S ATOM 0 H CYS A 30 6.040 13.521 -13.167 1.00 10.00 H new ATOM 0 HA CYS A 30 5.262 10.967 -13.463 1.00 10.00 H new ATOM 0 HB2 CYS A 30 7.194 12.311 -11.500 1.00 10.00 H new ATOM 0 HB3 CYS A 30 7.120 10.565 -11.634 1.00 10.00 H new ATOM 0 HG CYS A 30 8.368 12.792 -13.880 1.00 10.00 H new ATOM 447 N ASP A 31 4.228 11.991 -10.561 1.00 10.00 N ATOM 448 CA ASP A 31 3.250 11.834 -9.485 1.00 10.00 C ATOM 449 C ASP A 31 1.918 11.341 -10.044 1.00 10.00 C ATOM 450 O ASP A 31 1.508 10.206 -9.836 1.00 10.00 O ATOM 451 CB ASP A 31 3.111 13.191 -8.746 1.00 10.00 C ATOM 452 CG ASP A 31 2.846 13.020 -7.251 1.00 10.00 C ATOM 453 OD1 ASP A 31 2.219 12.010 -6.871 1.00 10.00 O ATOM 454 OD2 ASP A 31 3.384 13.864 -6.498 1.00 10.00 O ATOM 0 H ASP A 31 4.581 12.947 -10.601 1.00 10.00 H new ATOM 0 HA ASP A 31 3.585 11.082 -8.771 1.00 10.00 H new ATOM 0 HB2 ASP A 31 4.023 13.772 -8.886 1.00 10.00 H new ATOM 0 HB3 ASP A 31 2.297 13.762 -9.193 1.00 10.00 H new ATOM 459 N THR A 32 1.281 12.181 -10.856 1.00 10.00 N ATOM 460 CA THR A 32 -0.006 11.852 -11.481 1.00 10.00 C ATOM 461 C THR A 32 0.121 10.800 -12.599 1.00 10.00 C ATOM 462 O THR A 32 -0.858 10.097 -12.850 1.00 10.00 O ATOM 463 CB THR A 32 -0.698 13.143 -11.962 1.00 10.00 C ATOM 464 OG1 THR A 32 -1.412 13.736 -10.901 1.00 10.00 O ATOM 465 CG2 THR A 32 -1.720 12.989 -13.090 1.00 10.00 C ATOM 0 H THR A 32 1.637 13.105 -11.101 1.00 10.00 H new ATOM 0 HA THR A 32 -0.636 11.384 -10.725 1.00 10.00 H new ATOM 0 HB THR A 32 0.135 13.737 -12.338 1.00 10.00 H new ATOM 0 HG1 THR A 32 -1.846 14.556 -11.217 1.00 10.00 H new ATOM 0 HG21 THR A 32 -2.137 13.965 -13.339 1.00 10.00 H new ATOM 0 HG22 THR A 32 -1.231 12.568 -13.969 1.00 10.00 H new ATOM 0 HG23 THR A 32 -2.521 12.324 -12.767 1.00 10.00 H new ATOM 473 N ASP A 33 1.286 10.681 -13.255 1.00 10.00 N ATOM 474 CA ASP A 33 1.636 9.736 -14.321 1.00 10.00 C ATOM 475 C ASP A 33 1.355 8.297 -13.891 1.00 10.00 C ATOM 476 O ASP A 33 0.415 7.651 -14.363 1.00 10.00 O ATOM 477 CB ASP A 33 3.122 9.909 -14.700 1.00 10.00 C ATOM 478 CG ASP A 33 3.524 9.011 -15.862 1.00 10.00 C ATOM 479 OD1 ASP A 33 3.394 9.503 -17.010 1.00 10.00 O ATOM 480 OD2 ASP A 33 3.978 7.881 -15.578 1.00 10.00 O ATOM 0 H ASP A 33 2.070 11.295 -13.033 1.00 10.00 H new ATOM 0 HA ASP A 33 1.018 9.948 -15.193 1.00 10.00 H new ATOM 0 HB2 ASP A 33 3.310 10.950 -14.965 1.00 10.00 H new ATOM 0 HB3 ASP A 33 3.745 9.683 -13.835 1.00 10.00 H new ATOM 485 N CYS A 34 2.168 7.824 -12.951 1.00 10.00 N ATOM 486 CA CYS A 34 2.020 6.514 -12.371 1.00 10.00 C ATOM 487 C CYS A 34 1.078 6.636 -11.176 1.00 10.00 C ATOM 488 O CYS A 34 1.530 6.827 -10.060 1.00 10.00 O ATOM 489 CB CYS A 34 3.394 5.956 -12.000 1.00 10.00 C ATOM 490 SG CYS A 34 3.375 4.150 -11.934 1.00 10.00 S ATOM 0 H CYS A 34 2.954 8.354 -12.574 1.00 10.00 H new ATOM 0 HA CYS A 34 1.584 5.807 -13.077 1.00 10.00 H new ATOM 0 HB2 CYS A 34 4.132 6.287 -12.730 1.00 10.00 H new ATOM 0 HB3 CYS A 34 3.701 6.354 -11.033 1.00 10.00 H new