USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 13 GLN :FLIP amide:sc= 1.61 F(o=0.056,f=1.6) USER MOD Set 1.2: A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc=-0.00504 X(o=-0.005,f=-0.005) USER MOD Single : A 1 HIS N :NH3+ -110:sc= 0.0903 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 48:sc= 1.21 USER MOD Single : A 8 SER OG : rot -49:sc= 0.195 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= 1.44 (180deg=1.23) USER MOD Single : A 20 HIS : no HD1:sc= -0.475 X(o=-0.48,f=-0.054) USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= -0.0113 (180deg=-0.114) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.956 -6.247 4.853 1.00 0.00 N ATOM 2 CA HIS A 1 12.176 -4.811 4.940 1.00 0.00 C ATOM 3 C HIS A 1 11.830 -4.193 3.618 1.00 0.00 C ATOM 4 O HIS A 1 11.937 -4.853 2.582 1.00 0.00 O ATOM 5 CB HIS A 1 13.620 -4.493 5.334 1.00 0.00 C ATOM 6 CG HIS A 1 13.969 -4.946 6.717 1.00 0.00 C ATOM 7 ND1 HIS A 1 14.703 -6.077 7.002 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.655 -4.397 7.907 1.00 0.00 C ATOM 9 CE1 HIS A 1 14.805 -6.183 8.327 1.00 0.00 C ATOM 10 NE2 HIS A 1 14.184 -5.183 8.928 1.00 0.00 N ATOM 0 H1 HIS A 1 11.133 -6.508 5.433 1.00 0.00 H new ATOM 0 H2 HIS A 1 11.780 -6.512 3.863 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.798 -6.749 5.201 1.00 0.00 H new ATOM 0 HA HIS A 1 11.537 -4.394 5.718 1.00 0.00 H new ATOM 0 HB2 HIS A 1 14.296 -4.967 4.622 1.00 0.00 H new ATOM 0 HB3 HIS A 1 13.781 -3.418 5.260 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.084 -3.491 8.047 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.325 -6.979 8.840 1.00 0.00 H new ATOM 0 HE2 HIS A 1 14.108 -5.020 9.932 1.00 0.00 H new ATOM 20 N GLY A 2 11.395 -2.955 3.645 1.00 0.00 N ATOM 21 CA GLY A 2 10.948 -2.294 2.450 1.00 0.00 C ATOM 22 C GLY A 2 9.537 -2.718 2.136 1.00 0.00 C ATOM 23 O GLY A 2 8.756 -3.007 3.059 1.00 0.00 O ATOM 0 H GLY A 2 11.343 -2.385 4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.993 -1.213 2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.607 -2.541 1.617 1.00 0.00 H new ATOM 27 N GLU A 3 9.205 -2.792 0.880 1.00 0.00 N ATOM 28 CA GLU A 3 7.903 -3.244 0.474 1.00 0.00 C ATOM 29 C GLU A 3 7.881 -4.753 0.500 1.00 0.00 C ATOM 30 O GLU A 3 8.417 -5.408 -0.395 1.00 0.00 O ATOM 31 CB GLU A 3 7.548 -2.715 -0.915 1.00 0.00 C ATOM 32 CG GLU A 3 7.476 -1.202 -0.981 1.00 0.00 C ATOM 33 CD GLU A 3 6.438 -0.644 -0.044 1.00 0.00 C ATOM 34 OE1 GLU A 3 6.759 -0.352 1.136 1.00 0.00 O ATOM 35 OE2 GLU A 3 5.276 -0.493 -0.452 1.00 0.00 O ATOM 0 H GLU A 3 9.825 -2.542 0.110 1.00 0.00 H new ATOM 0 HA GLU A 3 7.154 -2.859 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.290 -3.068 -1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.588 -3.131 -1.220 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.451 -0.782 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.246 -0.894 -2.001 1.00 0.00 H new ATOM 42 N GLY A 4 7.318 -5.296 1.555 1.00 0.00 N ATOM 43 CA GLY A 4 7.290 -6.718 1.718 1.00 0.00 C ATOM 44 C GLY A 4 6.244 -7.367 0.859 1.00 0.00 C ATOM 45 O GLY A 4 6.541 -7.906 -0.199 1.00 0.00 O ATOM 0 H GLY A 4 6.876 -4.769 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.268 -7.130 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.099 -6.958 2.764 1.00 0.00 H new ATOM 49 N THR A 5 5.031 -7.314 1.299 1.00 0.00 N ATOM 50 CA THR A 5 3.948 -7.913 0.589 1.00 0.00 C ATOM 51 C THR A 5 2.867 -6.863 0.287 1.00 0.00 C ATOM 52 O THR A 5 2.271 -6.841 -0.805 1.00 0.00 O ATOM 53 CB THR A 5 3.354 -9.054 1.439 1.00 0.00 C ATOM 54 OG1 THR A 5 4.430 -9.898 1.905 1.00 0.00 O ATOM 55 CG2 THR A 5 2.384 -9.891 0.625 1.00 0.00 C ATOM 0 H THR A 5 4.760 -6.851 2.167 1.00 0.00 H new ATOM 0 HA THR A 5 4.313 -8.315 -0.356 1.00 0.00 H new ATOM 0 HB THR A 5 2.814 -8.619 2.280 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.063 -10.626 2.448 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.980 -10.689 1.248 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.569 -9.260 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.905 -10.326 -0.228 1.00 0.00 H new ATOM 63 N PHE A 6 2.644 -5.969 1.217 1.00 0.00 N ATOM 64 CA PHE A 6 1.601 -5.009 1.061 1.00 0.00 C ATOM 65 C PHE A 6 2.211 -3.665 0.702 1.00 0.00 C ATOM 66 O PHE A 6 2.863 -3.015 1.528 1.00 0.00 O ATOM 67 CB PHE A 6 0.790 -4.910 2.345 1.00 0.00 C ATOM 68 CG PHE A 6 -0.671 -4.700 2.109 1.00 0.00 C ATOM 69 CD1 PHE A 6 -1.169 -3.466 1.764 1.00 0.00 C ATOM 70 CD2 PHE A 6 -1.548 -5.756 2.235 1.00 0.00 C ATOM 71 CE1 PHE A 6 -2.518 -3.286 1.546 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.893 -5.587 2.021 1.00 0.00 C ATOM 73 CZ PHE A 6 -3.381 -4.349 1.676 1.00 0.00 C ATOM 0 H PHE A 6 3.174 -5.892 2.085 1.00 0.00 H new ATOM 0 HA PHE A 6 0.930 -5.318 0.260 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.929 -5.822 2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.175 -4.087 2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.495 -2.628 1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.171 -6.731 2.506 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.897 -2.312 1.274 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.567 -6.425 2.123 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.439 -4.212 1.508 1.00 0.00 H new ATOM 83 N THR A 7 2.032 -3.262 -0.513 1.00 0.00 N ATOM 84 CA THR A 7 2.602 -2.028 -0.969 1.00 0.00 C ATOM 85 C THR A 7 1.543 -0.905 -0.957 1.00 0.00 C ATOM 86 O THR A 7 1.832 0.233 -0.603 1.00 0.00 O ATOM 87 CB THR A 7 3.281 -2.198 -2.376 1.00 0.00 C ATOM 88 OG1 THR A 7 3.935 -0.993 -2.782 1.00 0.00 O ATOM 89 CG2 THR A 7 2.282 -2.631 -3.444 1.00 0.00 C ATOM 0 H THR A 7 1.493 -3.770 -1.215 1.00 0.00 H new ATOM 0 HA THR A 7 3.393 -1.735 -0.278 1.00 0.00 H new ATOM 0 HB THR A 7 4.026 -2.987 -2.271 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.483 -0.653 -2.044 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.794 -2.736 -4.400 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.840 -3.586 -3.162 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.497 -1.880 -3.534 1.00 0.00 H new ATOM 97 N SER A 8 0.303 -1.270 -1.211 1.00 0.00 N ATOM 98 CA SER A 8 -0.784 -0.321 -1.303 1.00 0.00 C ATOM 99 C SER A 8 -1.463 -0.170 0.074 1.00 0.00 C ATOM 100 O SER A 8 -2.682 0.030 0.172 1.00 0.00 O ATOM 101 CB SER A 8 -1.780 -0.820 -2.374 1.00 0.00 C ATOM 102 OG SER A 8 -2.770 0.163 -2.697 1.00 0.00 O ATOM 0 H SER A 8 0.021 -2.239 -1.360 1.00 0.00 H new ATOM 0 HA SER A 8 -0.413 0.661 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.233 -1.092 -3.277 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.272 -1.724 -2.016 1.00 0.00 H new ATOM 0 HG SER A 8 -3.164 0.514 -1.871 1.00 0.00 H new ATOM 108 N ASP A 9 -0.653 -0.231 1.126 1.00 0.00 N ATOM 109 CA ASP A 9 -1.136 -0.093 2.508 1.00 0.00 C ATOM 110 C ASP A 9 -1.667 1.295 2.704 1.00 0.00 C ATOM 111 O ASP A 9 -0.955 2.253 2.434 1.00 0.00 O ATOM 112 CB ASP A 9 -0.006 -0.331 3.503 1.00 0.00 C ATOM 113 CG ASP A 9 -0.445 -0.182 4.932 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.096 -1.078 5.477 1.00 0.00 O ATOM 115 OD2 ASP A 9 -0.161 0.858 5.526 1.00 0.00 O ATOM 0 H ASP A 9 0.354 -0.377 1.052 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.919 -0.832 2.679 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.397 -1.333 3.355 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.803 0.371 3.301 1.00 0.00 H new ATOM 120 N CYS A 10 -2.890 1.402 3.182 1.00 0.00 N ATOM 121 CA CYS A 10 -3.567 2.687 3.347 1.00 0.00 C ATOM 122 C CYS A 10 -2.732 3.657 4.187 1.00 0.00 C ATOM 123 O CYS A 10 -2.570 4.836 3.830 1.00 0.00 O ATOM 124 CB CYS A 10 -4.956 2.487 3.970 1.00 0.00 C ATOM 125 SG CYS A 10 -5.935 4.012 4.108 1.00 0.00 S ATOM 0 H CYS A 10 -3.451 0.600 3.470 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.689 3.129 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.511 1.765 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.838 2.053 4.963 1.00 0.00 H new ATOM 130 N SER A 11 -2.126 3.145 5.242 1.00 0.00 N ATOM 131 CA SER A 11 -1.320 3.962 6.104 1.00 0.00 C ATOM 132 C SER A 11 -0.040 4.378 5.391 1.00 0.00 C ATOM 133 O SER A 11 0.399 5.519 5.498 1.00 0.00 O ATOM 134 CB SER A 11 -1.024 3.239 7.407 1.00 0.00 C ATOM 135 OG SER A 11 -2.235 2.803 8.029 1.00 0.00 O ATOM 0 H SER A 11 -2.182 2.164 5.516 1.00 0.00 H new ATOM 0 HA SER A 11 -1.875 4.867 6.351 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.379 2.382 7.215 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.481 3.901 8.081 1.00 0.00 H new ATOM 0 HG SER A 11 -2.024 2.338 8.866 1.00 0.00 H new ATOM 141 N LYS A 12 0.494 3.471 4.598 1.00 0.00 N ATOM 142 CA LYS A 12 1.693 3.720 3.842 1.00 0.00 C ATOM 143 C LYS A 12 1.443 4.771 2.791 1.00 0.00 C ATOM 144 O LYS A 12 2.295 5.596 2.533 1.00 0.00 O ATOM 145 CB LYS A 12 2.158 2.457 3.191 1.00 0.00 C ATOM 146 CG LYS A 12 3.502 2.579 2.525 1.00 0.00 C ATOM 147 CD LYS A 12 3.933 1.266 1.957 1.00 0.00 C ATOM 148 CE LYS A 12 4.104 0.213 3.043 1.00 0.00 C ATOM 149 NZ LYS A 12 4.581 -1.071 2.508 1.00 0.00 N ATOM 0 H LYS A 12 0.103 2.539 4.463 1.00 0.00 H new ATOM 0 HA LYS A 12 2.464 4.079 4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.205 1.668 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.421 2.149 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.454 3.325 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.240 2.928 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.196 0.924 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.874 1.392 1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.809 0.577 3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.152 0.061 3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.569 -1.787 3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.960 -1.375 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.552 -0.960 2.152 1.00 0.00 H new ATOM 163 N GLN A 13 0.239 4.771 2.214 1.00 0.00 N ATOM 164 CA GLN A 13 -0.109 5.741 1.208 1.00 0.00 C ATOM 165 C GLN A 13 -0.117 7.123 1.841 1.00 0.00 C ATOM 166 O GLN A 13 0.284 8.109 1.227 1.00 0.00 O ATOM 167 CB GLN A 13 -1.477 5.426 0.582 1.00 0.00 C ATOM 168 CG GLN A 13 -1.619 4.001 0.035 1.00 0.00 C ATOM 169 CD GLN A 13 -0.517 3.598 -0.929 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.535 3.030 -0.409 1.00 0.00 O flip ATOM 171 NE2 GLN A 13 -0.622 3.788 -2.125 1.00 0.00 N flip ATOM 0 H GLN A 13 -0.501 4.105 2.435 1.00 0.00 H new ATOM 0 HA GLN A 13 0.630 5.706 0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.251 5.592 1.331 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.662 6.132 -0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.631 3.301 0.871 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.581 3.911 -0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.459 4.235 -2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.127 3.500 -2.755 1.00 0.00 H new ATOM 180 N CYS A 14 -0.526 7.178 3.085 1.00 0.00 N ATOM 181 CA CYS A 14 -0.537 8.413 3.821 1.00 0.00 C ATOM 182 C CYS A 14 0.874 8.825 4.262 1.00 0.00 C ATOM 183 O CYS A 14 1.206 10.006 4.258 1.00 0.00 O ATOM 184 CB CYS A 14 -1.507 8.331 4.990 1.00 0.00 C ATOM 185 SG CYS A 14 -3.238 8.074 4.467 1.00 0.00 S ATOM 0 H CYS A 14 -0.859 6.370 3.612 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.891 9.201 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.207 7.515 5.647 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.442 9.250 5.573 1.00 0.00 H new ATOM 190 N GLU A 15 1.712 7.850 4.596 1.00 0.00 N ATOM 191 CA GLU A 15 3.095 8.134 4.971 1.00 0.00 C ATOM 192 C GLU A 15 3.928 8.542 3.758 1.00 0.00 C ATOM 193 O GLU A 15 4.833 9.374 3.864 1.00 0.00 O ATOM 194 CB GLU A 15 3.729 6.958 5.703 1.00 0.00 C ATOM 195 CG GLU A 15 3.057 6.647 7.024 1.00 0.00 C ATOM 196 CD GLU A 15 3.750 5.557 7.779 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.773 5.841 8.434 1.00 0.00 O ATOM 198 OE2 GLU A 15 3.281 4.401 7.758 1.00 0.00 O ATOM 0 H GLU A 15 1.461 6.861 4.615 1.00 0.00 H new ATOM 0 HA GLU A 15 3.077 8.978 5.660 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.687 6.075 5.065 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.783 7.174 5.880 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.032 7.549 7.636 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.022 6.357 6.842 1.00 0.00 H new ATOM 205 N GLU A 16 3.619 7.967 2.602 1.00 0.00 N ATOM 206 CA GLU A 16 4.257 8.374 1.358 1.00 0.00 C ATOM 207 C GLU A 16 3.683 9.717 0.910 1.00 0.00 C ATOM 208 O GLU A 16 4.276 10.428 0.095 1.00 0.00 O ATOM 209 CB GLU A 16 4.090 7.322 0.245 1.00 0.00 C ATOM 210 CG GLU A 16 4.781 5.992 0.514 1.00 0.00 C ATOM 211 CD GLU A 16 4.716 5.046 -0.673 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.514 5.220 -1.621 1.00 0.00 O ATOM 213 OE2 GLU A 16 3.899 4.115 -0.679 1.00 0.00 O ATOM 0 H GLU A 16 2.932 7.220 2.501 1.00 0.00 H new ATOM 0 HA GLU A 16 5.326 8.471 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.026 7.139 0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.477 7.735 -0.687 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.824 6.175 0.771 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.319 5.516 1.379 1.00 0.00 H new ATOM 220 N GLY A 17 2.522 10.049 1.437 1.00 0.00 N ATOM 221 CA GLY A 17 1.912 11.324 1.157 1.00 0.00 C ATOM 222 C GLY A 17 1.191 11.315 -0.156 1.00 0.00 C ATOM 223 O GLY A 17 1.156 12.323 -0.866 1.00 0.00 O ATOM 0 H GLY A 17 1.984 9.449 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.213 11.576 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.678 12.100 1.147 1.00 0.00 H new ATOM 227 N ILE A 18 0.622 10.182 -0.487 1.00 0.00 N ATOM 228 CA ILE A 18 -0.078 10.025 -1.726 1.00 0.00 C ATOM 229 C ILE A 18 -1.513 10.484 -1.541 1.00 0.00 C ATOM 230 O ILE A 18 -1.828 11.646 -1.791 1.00 0.00 O ATOM 231 CB ILE A 18 -0.043 8.555 -2.235 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.386 8.017 -2.160 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.537 8.497 -3.683 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.518 6.549 -2.486 1.00 0.00 C ATOM 0 H ILE A 18 0.634 9.347 0.098 1.00 0.00 H new ATOM 0 HA ILE A 18 0.418 10.634 -2.481 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.692 7.944 -1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.012 8.587 -2.847 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.774 8.190 -1.156 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.511 7.466 -4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.559 8.872 -3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.107 9.112 -4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.564 6.252 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.922 5.965 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.164 6.368 -3.501 1.00 0.00 H new ATOM 246 N GLY A 19 -2.371 9.588 -1.057 1.00 0.00 N ATOM 247 CA GLY A 19 -3.765 9.937 -0.824 1.00 0.00 C ATOM 248 C GLY A 19 -4.522 10.154 -2.118 1.00 0.00 C ATOM 249 O GLY A 19 -5.576 10.769 -2.130 1.00 0.00 O ATOM 0 H GLY A 19 -2.126 8.626 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.246 9.144 -0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.815 10.842 -0.219 1.00 0.00 H new ATOM 253 N HIS A 20 -3.983 9.641 -3.192 1.00 0.00 N ATOM 254 CA HIS A 20 -4.538 9.833 -4.507 1.00 0.00 C ATOM 255 C HIS A 20 -5.205 8.548 -4.941 1.00 0.00 C ATOM 256 O HIS A 20 -4.549 7.524 -5.011 1.00 0.00 O ATOM 257 CB HIS A 20 -3.407 10.238 -5.475 1.00 0.00 C ATOM 258 CG HIS A 20 -3.831 10.518 -6.886 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.274 11.742 -7.326 1.00 0.00 N ATOM 260 CD2 HIS A 20 -3.846 9.707 -7.968 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.541 11.647 -8.626 1.00 0.00 C ATOM 262 NE2 HIS A 20 -4.294 10.428 -9.069 1.00 0.00 N ATOM 0 H HIS A 20 -3.137 9.072 -3.179 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.284 10.628 -4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.915 11.127 -5.079 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.663 9.442 -5.489 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.557 8.667 -7.976 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.910 12.458 -9.237 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.408 10.086 -10.023 1.00 0.00 H new ATOM 270 N LYS A 21 -6.513 8.626 -5.202 1.00 0.00 N ATOM 271 CA LYS A 21 -7.366 7.482 -5.575 1.00 0.00 C ATOM 272 C LYS A 21 -7.663 6.600 -4.376 1.00 0.00 C ATOM 273 O LYS A 21 -8.140 5.479 -4.516 1.00 0.00 O ATOM 274 CB LYS A 21 -6.778 6.664 -6.745 1.00 0.00 C ATOM 275 CG LYS A 21 -6.679 7.445 -8.049 1.00 0.00 C ATOM 276 CD LYS A 21 -5.992 6.646 -9.155 1.00 0.00 C ATOM 277 CE LYS A 21 -6.741 5.362 -9.506 1.00 0.00 C ATOM 278 NZ LYS A 21 -8.112 5.629 -9.985 1.00 0.00 N ATOM 0 H LYS A 21 -7.026 9.507 -5.160 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.310 7.897 -5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.785 6.311 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.397 5.781 -6.907 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.679 7.728 -8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.127 8.369 -7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.906 7.267 -10.047 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.978 6.396 -8.841 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.189 4.820 -10.274 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.784 4.717 -8.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.534 4.747 -10.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.687 5.999 -9.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.081 6.330 -10.753 1.00 0.00 H new ATOM 292 N TYR A 22 -7.443 7.136 -3.186 1.00 0.00 N ATOM 293 CA TYR A 22 -7.638 6.377 -1.965 1.00 0.00 C ATOM 294 C TYR A 22 -8.646 7.109 -1.083 1.00 0.00 C ATOM 295 O TYR A 22 -8.273 7.943 -0.262 1.00 0.00 O ATOM 296 CB TYR A 22 -6.293 6.155 -1.205 1.00 0.00 C ATOM 297 CG TYR A 22 -5.155 5.674 -2.098 1.00 0.00 C ATOM 298 CD1 TYR A 22 -5.382 4.720 -3.078 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.877 6.230 -2.013 1.00 0.00 C ATOM 300 CE1 TYR A 22 -4.399 4.326 -3.934 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.884 5.840 -2.884 1.00 0.00 C ATOM 302 CZ TYR A 22 -3.153 4.886 -3.841 1.00 0.00 C ATOM 303 OH TYR A 22 -2.175 4.512 -4.717 1.00 0.00 O ATOM 0 H TYR A 22 -7.129 8.096 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.023 5.390 -2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.998 7.089 -0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.451 5.426 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.364 4.278 -3.165 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.665 6.972 -1.258 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.601 3.575 -4.683 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.900 6.280 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.351 5.003 -4.516 1.00 0.00 H new ATOM 313 N PRO A 23 -9.950 6.843 -1.271 1.00 0.00 N ATOM 314 CA PRO A 23 -11.031 7.535 -0.538 1.00 0.00 C ATOM 315 C PRO A 23 -11.117 7.109 0.932 1.00 0.00 C ATOM 316 O PRO A 23 -11.701 7.790 1.769 1.00 0.00 O ATOM 317 CB PRO A 23 -12.284 7.102 -1.304 1.00 0.00 C ATOM 318 CG PRO A 23 -11.941 5.783 -1.883 1.00 0.00 C ATOM 319 CD PRO A 23 -10.492 5.862 -2.240 1.00 0.00 C ATOM 0 HA PRO A 23 -10.881 8.614 -0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -13.147 7.030 -0.642 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.539 7.821 -2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.125 4.982 -1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.550 5.571 -2.762 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.002 4.893 -2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.350 6.193 -3.269 1.00 0.00 H new ATOM 327 N PHE A 24 -10.504 6.001 1.227 1.00 0.00 N ATOM 328 CA PHE A 24 -10.490 5.429 2.553 1.00 0.00 C ATOM 329 C PHE A 24 -9.224 5.812 3.304 1.00 0.00 C ATOM 330 O PHE A 24 -9.009 5.385 4.433 1.00 0.00 O ATOM 331 CB PHE A 24 -10.657 3.893 2.468 1.00 0.00 C ATOM 332 CG PHE A 24 -9.862 3.268 1.354 1.00 0.00 C ATOM 333 CD1 PHE A 24 -10.421 3.159 0.102 1.00 0.00 C ATOM 334 CD2 PHE A 24 -8.566 2.834 1.541 1.00 0.00 C ATOM 335 CE1 PHE A 24 -9.727 2.638 -0.947 1.00 0.00 C ATOM 336 CE2 PHE A 24 -7.850 2.295 0.488 1.00 0.00 C ATOM 337 CZ PHE A 24 -8.433 2.198 -0.764 1.00 0.00 C ATOM 0 H PHE A 24 -9.986 5.452 0.541 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.330 5.834 3.117 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.353 3.449 3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.712 3.656 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -11.436 3.495 -0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.108 2.916 2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -10.189 2.569 -1.921 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.838 1.950 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.878 1.781 -1.591 1.00 0.00 H new ATOM 347 N CYS A 25 -8.405 6.625 2.687 1.00 0.00 N ATOM 348 CA CYS A 25 -7.178 7.042 3.303 1.00 0.00 C ATOM 349 C CYS A 25 -7.151 8.540 3.475 1.00 0.00 C ATOM 350 O CYS A 25 -6.927 9.289 2.509 1.00 0.00 O ATOM 351 CB CYS A 25 -5.966 6.589 2.488 1.00 0.00 C ATOM 352 SG CYS A 25 -5.852 4.789 2.234 1.00 0.00 S ATOM 0 H CYS A 25 -8.569 7.010 1.757 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.126 6.572 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.996 7.079 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.060 6.930 2.989 1.00 0.00 H new ATOM 357 N HIS A 26 -7.446 8.984 4.669 1.00 0.00 N ATOM 358 CA HIS A 26 -7.338 10.373 4.993 1.00 0.00 C ATOM 359 C HIS A 26 -5.890 10.617 5.379 1.00 0.00 C ATOM 360 O HIS A 26 -5.456 10.277 6.491 1.00 0.00 O ATOM 361 CB HIS A 26 -8.296 10.753 6.138 1.00 0.00 C ATOM 362 CG HIS A 26 -8.318 12.223 6.454 1.00 0.00 C ATOM 363 ND1 HIS A 26 -7.955 12.763 7.674 1.00 0.00 N ATOM 364 CD2 HIS A 26 -8.698 13.266 5.683 1.00 0.00 C ATOM 365 CE1 HIS A 26 -8.123 14.085 7.610 1.00 0.00 C ATOM 366 NE2 HIS A 26 -8.573 14.446 6.415 1.00 0.00 N ATOM 0 H HIS A 26 -7.766 8.393 5.436 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.621 10.994 4.143 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.304 10.433 5.876 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.010 10.203 7.035 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.044 13.196 4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.920 14.769 8.421 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.784 15.392 6.097 1.00 0.00 H new ATOM 374 N CYS A 27 -5.153 11.147 4.465 1.00 0.00 N ATOM 375 CA CYS A 27 -3.740 11.309 4.623 1.00 0.00 C ATOM 376 C CYS A 27 -3.392 12.731 5.021 1.00 0.00 C ATOM 377 O CYS A 27 -4.218 13.650 4.860 1.00 0.00 O ATOM 378 CB CYS A 27 -3.043 10.911 3.327 1.00 0.00 C ATOM 379 SG CYS A 27 -3.409 9.201 2.775 1.00 0.00 S ATOM 0 H CYS A 27 -5.515 11.486 3.574 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.393 10.660 5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.337 11.606 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.966 11.016 3.459 1.00 0.00 H new ATOM 384 N ARG A 28 -2.198 12.901 5.562 1.00 0.00 N ATOM 385 CA ARG A 28 -1.690 14.192 6.001 1.00 0.00 C ATOM 386 C ARG A 28 -1.533 15.194 4.838 1.00 0.00 C ATOM 387 O ARG A 28 -0.514 15.223 4.143 1.00 0.00 O ATOM 388 CB ARG A 28 -0.382 14.003 6.792 1.00 0.00 C ATOM 389 CG ARG A 28 0.721 13.248 6.052 1.00 0.00 C ATOM 390 CD ARG A 28 1.900 12.989 6.957 1.00 0.00 C ATOM 391 NE ARG A 28 2.991 12.306 6.263 1.00 0.00 N ATOM 392 CZ ARG A 28 4.055 11.760 6.857 1.00 0.00 C ATOM 393 NH1 ARG A 28 4.123 11.685 8.184 1.00 0.00 N ATOM 394 NH2 ARG A 28 5.027 11.266 6.115 1.00 0.00 N ATOM 0 H ARG A 28 -1.542 12.134 5.712 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.430 14.635 6.667 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.002 14.985 7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.608 13.471 7.716 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.331 12.302 5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.043 13.825 5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.263 13.936 7.358 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.578 12.386 7.806 1.00 0.00 H new ATOM 0 HE ARG A 28 2.935 12.242 5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.359 12.046 8.755 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.939 11.266 8.630 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.961 11.303 5.098 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.844 10.847 6.558 1.00 0.00 H new HETATM 408 N NH2 A 29 -2.541 15.990 4.619 1.00 0.00 N TER 411 NH2 A 29