USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 7 THR OG1 : rot -43:sc= 1.06 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -152:sc= 1.14 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=-0.02) USER MOD Single : A 1 HIS N :NH3+ -128:sc= 0.0253 (180deg=-0.0137) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.811 X(o=-0.81,f=-0.94) USER MOD Single : A 20 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.31) USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= -1 (180deg=-1.93!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.975 -7.354 -1.137 1.00 0.00 N ATOM 2 CA HIS A 1 8.897 -7.354 -0.142 1.00 0.00 C ATOM 3 C HIS A 1 8.420 -8.767 0.052 1.00 0.00 C ATOM 4 O HIS A 1 8.500 -9.572 -0.879 1.00 0.00 O ATOM 5 CB HIS A 1 7.701 -6.508 -0.621 1.00 0.00 C ATOM 6 CG HIS A 1 8.029 -5.093 -0.981 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.084 -4.628 -2.275 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.293 -4.031 -0.192 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.374 -3.328 -2.242 1.00 0.00 C ATOM 10 NE2 HIS A 1 8.510 -2.914 -0.993 1.00 0.00 N ATOM 0 H1 HIS A 1 10.802 -6.854 -0.753 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.238 -8.334 -1.364 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.650 -6.874 -2.001 1.00 0.00 H new ATOM 0 HA HIS A 1 9.284 -6.933 0.786 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.257 -6.994 -1.490 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.943 -6.501 0.163 1.00 0.00 H new ATOM 0 HD2 HIS A 1 8.330 -4.045 0.887 1.00 0.00 H new ATOM 0 HE1 HIS A 1 8.483 -2.700 -3.114 1.00 0.00 H new ATOM 0 HE2 HIS A 1 8.729 -1.968 -0.681 1.00 0.00 H new ATOM 20 N GLY A 2 7.942 -9.081 1.246 1.00 0.00 N ATOM 21 CA GLY A 2 7.378 -10.384 1.492 1.00 0.00 C ATOM 22 C GLY A 2 6.076 -10.518 0.750 1.00 0.00 C ATOM 23 O GLY A 2 5.962 -11.310 -0.185 1.00 0.00 O ATOM 0 H GLY A 2 7.936 -8.452 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.073 -11.159 1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.216 -10.525 2.561 1.00 0.00 H new ATOM 27 N GLU A 3 5.117 -9.705 1.127 1.00 0.00 N ATOM 28 CA GLU A 3 3.855 -9.666 0.447 1.00 0.00 C ATOM 29 C GLU A 3 3.961 -8.803 -0.792 1.00 0.00 C ATOM 30 O GLU A 3 4.038 -7.580 -0.700 1.00 0.00 O ATOM 31 CB GLU A 3 2.736 -9.139 1.348 1.00 0.00 C ATOM 32 CG GLU A 3 2.421 -10.026 2.535 1.00 0.00 C ATOM 33 CD GLU A 3 2.095 -11.433 2.122 1.00 0.00 C ATOM 34 OE1 GLU A 3 0.959 -11.685 1.664 1.00 0.00 O ATOM 35 OE2 GLU A 3 2.965 -12.313 2.249 1.00 0.00 O ATOM 0 H GLU A 3 5.194 -9.057 1.911 1.00 0.00 H new ATOM 0 HA GLU A 3 3.603 -10.688 0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.014 -8.150 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.832 -9.016 0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.273 -10.037 3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.579 -9.607 3.086 1.00 0.00 H new ATOM 42 N GLY A 4 4.006 -9.441 -1.934 1.00 0.00 N ATOM 43 CA GLY A 4 4.052 -8.724 -3.195 1.00 0.00 C ATOM 44 C GLY A 4 2.667 -8.589 -3.777 1.00 0.00 C ATOM 45 O GLY A 4 2.460 -7.956 -4.808 1.00 0.00 O ATOM 0 H GLY A 4 4.012 -10.457 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.487 -7.736 -3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.698 -9.252 -3.897 1.00 0.00 H new ATOM 49 N THR A 5 1.722 -9.198 -3.103 1.00 0.00 N ATOM 50 CA THR A 5 0.345 -9.194 -3.504 1.00 0.00 C ATOM 51 C THR A 5 -0.293 -7.829 -3.273 1.00 0.00 C ATOM 52 O THR A 5 -0.969 -7.288 -4.158 1.00 0.00 O ATOM 53 CB THR A 5 -0.428 -10.249 -2.692 1.00 0.00 C ATOM 54 OG1 THR A 5 0.227 -11.518 -2.830 1.00 0.00 O ATOM 55 CG2 THR A 5 -1.879 -10.360 -3.157 1.00 0.00 C ATOM 0 H THR A 5 1.897 -9.719 -2.244 1.00 0.00 H new ATOM 0 HA THR A 5 0.301 -9.424 -4.568 1.00 0.00 H new ATOM 0 HB THR A 5 -0.438 -9.943 -1.646 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.259 -12.195 -2.314 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.395 -11.114 -2.562 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.375 -9.398 -3.033 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.903 -10.648 -4.208 1.00 0.00 H new ATOM 63 N PHE A 6 -0.040 -7.252 -2.124 1.00 0.00 N ATOM 64 CA PHE A 6 -0.722 -6.060 -1.751 1.00 0.00 C ATOM 65 C PHE A 6 0.257 -5.029 -1.232 1.00 0.00 C ATOM 66 O PHE A 6 1.123 -5.338 -0.412 1.00 0.00 O ATOM 67 CB PHE A 6 -1.745 -6.408 -0.674 1.00 0.00 C ATOM 68 CG PHE A 6 -2.798 -5.373 -0.433 1.00 0.00 C ATOM 69 CD1 PHE A 6 -2.626 -4.368 0.499 1.00 0.00 C ATOM 70 CD2 PHE A 6 -3.983 -5.437 -1.121 1.00 0.00 C ATOM 71 CE1 PHE A 6 -3.622 -3.454 0.732 1.00 0.00 C ATOM 72 CE2 PHE A 6 -4.977 -4.526 -0.903 1.00 0.00 C ATOM 73 CZ PHE A 6 -4.802 -3.530 0.028 1.00 0.00 C ATOM 0 H PHE A 6 0.634 -7.596 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.225 -5.635 -2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.234 -7.343 -0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.216 -6.589 0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.699 -4.301 1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.133 -6.222 -1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.480 -2.676 1.467 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.899 -4.588 -1.461 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.587 -2.810 0.206 1.00 0.00 H new ATOM 83 N THR A 7 0.149 -3.835 -1.739 1.00 0.00 N ATOM 84 CA THR A 7 0.946 -2.734 -1.272 1.00 0.00 C ATOM 85 C THR A 7 0.040 -1.526 -1.016 1.00 0.00 C ATOM 86 O THR A 7 0.460 -0.517 -0.444 1.00 0.00 O ATOM 87 CB THR A 7 2.039 -2.366 -2.306 1.00 0.00 C ATOM 88 OG1 THR A 7 2.951 -1.406 -1.747 1.00 0.00 O ATOM 89 CG2 THR A 7 1.416 -1.794 -3.575 1.00 0.00 C ATOM 0 H THR A 7 -0.497 -3.595 -2.491 1.00 0.00 H new ATOM 0 HA THR A 7 1.440 -3.026 -0.346 1.00 0.00 H new ATOM 0 HB THR A 7 2.581 -3.277 -2.560 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.447 -0.718 -1.264 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.203 -1.543 -4.286 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.749 -2.534 -4.018 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.850 -0.896 -3.329 1.00 0.00 H new ATOM 97 N SER A 8 -1.227 -1.668 -1.375 1.00 0.00 N ATOM 98 CA SER A 8 -2.218 -0.596 -1.288 1.00 0.00 C ATOM 99 C SER A 8 -2.672 -0.312 0.171 1.00 0.00 C ATOM 100 O SER A 8 -3.788 0.153 0.404 1.00 0.00 O ATOM 101 CB SER A 8 -3.415 -0.975 -2.161 1.00 0.00 C ATOM 102 OG SER A 8 -2.986 -1.301 -3.480 1.00 0.00 O ATOM 0 H SER A 8 -1.605 -2.542 -1.741 1.00 0.00 H new ATOM 0 HA SER A 8 -1.759 0.326 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.939 -1.824 -1.722 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.123 -0.147 -2.197 1.00 0.00 H new ATOM 0 HG SER A 8 -3.763 -1.543 -4.026 1.00 0.00 H new ATOM 108 N ASP A 9 -1.779 -0.532 1.124 1.00 0.00 N ATOM 109 CA ASP A 9 -2.074 -0.315 2.530 1.00 0.00 C ATOM 110 C ASP A 9 -2.155 1.168 2.765 1.00 0.00 C ATOM 111 O ASP A 9 -1.286 1.913 2.299 1.00 0.00 O ATOM 112 CB ASP A 9 -0.981 -0.896 3.416 1.00 0.00 C ATOM 113 CG ASP A 9 -1.386 -0.922 4.868 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.307 0.114 5.546 1.00 0.00 O ATOM 115 OD2 ASP A 9 -1.786 -1.986 5.355 1.00 0.00 O ATOM 0 H ASP A 9 -0.832 -0.865 0.944 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.014 -0.808 2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.747 -1.908 3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.071 -0.306 3.304 1.00 0.00 H new ATOM 120 N CYS A 10 -3.155 1.589 3.488 1.00 0.00 N ATOM 121 CA CYS A 10 -3.429 2.989 3.696 1.00 0.00 C ATOM 122 C CYS A 10 -2.287 3.690 4.424 1.00 0.00 C ATOM 123 O CYS A 10 -1.947 4.840 4.107 1.00 0.00 O ATOM 124 CB CYS A 10 -4.736 3.174 4.457 1.00 0.00 C ATOM 125 SG CYS A 10 -5.386 4.853 4.336 1.00 0.00 S ATOM 0 H CYS A 10 -3.812 0.965 3.956 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.525 3.450 2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.477 2.474 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.578 2.925 5.506 1.00 0.00 H new ATOM 130 N SER A 11 -1.635 2.981 5.331 1.00 0.00 N ATOM 131 CA SER A 11 -0.571 3.570 6.095 1.00 0.00 C ATOM 132 C SER A 11 0.626 3.883 5.200 1.00 0.00 C ATOM 133 O SER A 11 1.335 4.851 5.421 1.00 0.00 O ATOM 134 CB SER A 11 -0.185 2.663 7.243 1.00 0.00 C ATOM 135 OG SER A 11 -1.330 2.329 8.022 1.00 0.00 O ATOM 0 H SER A 11 -1.829 2.004 5.548 1.00 0.00 H new ATOM 0 HA SER A 11 -0.920 4.513 6.516 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.277 1.754 6.857 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.558 3.156 7.870 1.00 0.00 H new ATOM 0 HG SER A 11 -1.064 1.741 8.759 1.00 0.00 H new ATOM 141 N LYS A 12 0.797 3.093 4.147 1.00 0.00 N ATOM 142 CA LYS A 12 1.866 3.324 3.204 1.00 0.00 C ATOM 143 C LYS A 12 1.568 4.518 2.341 1.00 0.00 C ATOM 144 O LYS A 12 2.446 5.327 2.053 1.00 0.00 O ATOM 145 CB LYS A 12 2.098 2.131 2.318 1.00 0.00 C ATOM 146 CG LYS A 12 2.633 0.928 3.042 1.00 0.00 C ATOM 147 CD LYS A 12 3.046 -0.141 2.068 1.00 0.00 C ATOM 148 CE LYS A 12 4.217 0.319 1.195 1.00 0.00 C ATOM 149 NZ LYS A 12 4.680 -0.726 0.268 1.00 0.00 N ATOM 0 H LYS A 12 0.206 2.290 3.931 1.00 0.00 H new ATOM 0 HA LYS A 12 2.767 3.506 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.159 1.863 1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.797 2.408 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.486 1.217 3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.873 0.537 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.329 -1.042 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.199 -0.404 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.916 1.198 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.045 0.623 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.689 -0.584 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.544 -1.661 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.134 -0.673 -0.616 1.00 0.00 H new ATOM 163 N GLN A 13 0.308 4.659 1.968 1.00 0.00 N ATOM 164 CA GLN A 13 -0.115 5.718 1.086 1.00 0.00 C ATOM 165 C GLN A 13 0.016 7.051 1.786 1.00 0.00 C ATOM 166 O GLN A 13 0.457 8.053 1.191 1.00 0.00 O ATOM 167 CB GLN A 13 -1.555 5.484 0.630 1.00 0.00 C ATOM 168 CG GLN A 13 -1.822 4.062 0.147 1.00 0.00 C ATOM 169 CD GLN A 13 -0.773 3.528 -0.814 1.00 0.00 C ATOM 170 OE1 GLN A 13 -0.164 4.263 -1.592 1.00 0.00 O ATOM 171 NE2 GLN A 13 -0.499 2.262 -0.712 1.00 0.00 N ATOM 0 H GLN A 13 -0.445 4.041 2.271 1.00 0.00 H new ATOM 0 HA GLN A 13 0.524 5.724 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.230 5.710 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.790 6.181 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.878 3.400 1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.796 4.032 -0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.021 1.678 -0.058 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.238 1.852 -1.286 1.00 0.00 H new ATOM 180 N CYS A 14 -0.325 7.060 3.053 1.00 0.00 N ATOM 181 CA CYS A 14 -0.196 8.244 3.856 1.00 0.00 C ATOM 182 C CYS A 14 1.273 8.503 4.213 1.00 0.00 C ATOM 183 O CYS A 14 1.673 9.647 4.396 1.00 0.00 O ATOM 184 CB CYS A 14 -1.072 8.148 5.106 1.00 0.00 C ATOM 185 SG CYS A 14 -2.861 7.972 4.749 1.00 0.00 S ATOM 0 H CYS A 14 -0.697 6.251 3.550 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.546 9.096 3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.745 7.296 5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.919 9.040 5.714 1.00 0.00 H new ATOM 190 N GLU A 15 2.089 7.444 4.258 1.00 0.00 N ATOM 191 CA GLU A 15 3.503 7.579 4.563 1.00 0.00 C ATOM 192 C GLU A 15 4.238 8.214 3.383 1.00 0.00 C ATOM 193 O GLU A 15 5.152 9.011 3.568 1.00 0.00 O ATOM 194 CB GLU A 15 4.096 6.200 4.841 1.00 0.00 C ATOM 195 CG GLU A 15 5.552 6.203 5.247 1.00 0.00 C ATOM 196 CD GLU A 15 5.794 6.866 6.583 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.712 6.170 7.622 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.090 8.087 6.630 1.00 0.00 O ATOM 0 H GLU A 15 1.786 6.485 4.086 1.00 0.00 H new ATOM 0 HA GLU A 15 3.617 8.216 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.515 5.723 5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.984 5.586 3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.914 5.176 5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.135 6.716 4.482 1.00 0.00 H new ATOM 205 N GLU A 16 3.809 7.896 2.172 1.00 0.00 N ATOM 206 CA GLU A 16 4.427 8.485 0.994 1.00 0.00 C ATOM 207 C GLU A 16 3.803 9.841 0.703 1.00 0.00 C ATOM 208 O GLU A 16 4.349 10.648 -0.059 1.00 0.00 O ATOM 209 CB GLU A 16 4.336 7.560 -0.228 1.00 0.00 C ATOM 210 CG GLU A 16 4.930 6.180 0.000 1.00 0.00 C ATOM 211 CD GLU A 16 5.086 5.374 -1.271 1.00 0.00 C ATOM 212 OE1 GLU A 16 4.131 5.253 -2.058 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.183 4.817 -1.496 1.00 0.00 O ATOM 0 H GLU A 16 3.048 7.244 1.980 1.00 0.00 H new ATOM 0 HA GLU A 16 5.488 8.622 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.289 7.452 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.848 8.031 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.905 6.287 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.295 5.630 0.694 1.00 0.00 H new ATOM 220 N GLY A 17 2.655 10.078 1.320 1.00 0.00 N ATOM 221 CA GLY A 17 1.971 11.340 1.191 1.00 0.00 C ATOM 222 C GLY A 17 1.264 11.451 -0.127 1.00 0.00 C ATOM 223 O GLY A 17 1.316 12.491 -0.789 1.00 0.00 O ATOM 0 H GLY A 17 2.181 9.402 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.250 11.449 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.688 12.155 1.290 1.00 0.00 H new ATOM 227 N ILE A 18 0.619 10.382 -0.530 1.00 0.00 N ATOM 228 CA ILE A 18 -0.070 10.371 -1.796 1.00 0.00 C ATOM 229 C ILE A 18 -1.537 10.744 -1.582 1.00 0.00 C ATOM 230 O ILE A 18 -1.944 11.884 -1.821 1.00 0.00 O ATOM 231 CB ILE A 18 0.026 8.984 -2.496 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.479 8.507 -2.542 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.531 9.066 -3.918 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.649 7.128 -3.143 1.00 0.00 C ATOM 0 H ILE A 18 0.558 9.512 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 18 0.410 11.102 -2.446 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.564 8.271 -1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.068 9.220 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.883 8.505 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.457 8.089 -4.395 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.576 9.374 -3.882 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.042 9.794 -4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.705 6.858 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.089 6.403 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.276 7.129 -4.167 1.00 0.00 H new ATOM 246 N GLY A 19 -2.316 9.779 -1.110 1.00 0.00 N ATOM 247 CA GLY A 19 -3.744 9.971 -0.854 1.00 0.00 C ATOM 248 C GLY A 19 -4.596 9.924 -2.119 1.00 0.00 C ATOM 249 O GLY A 19 -5.815 9.800 -2.049 1.00 0.00 O ATOM 0 H GLY A 19 -1.979 8.841 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.089 9.201 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.892 10.932 -0.360 1.00 0.00 H new ATOM 253 N HIS A 20 -3.944 9.954 -3.249 1.00 0.00 N ATOM 254 CA HIS A 20 -4.598 9.954 -4.533 1.00 0.00 C ATOM 255 C HIS A 20 -5.031 8.553 -4.897 1.00 0.00 C ATOM 256 O HIS A 20 -4.208 7.653 -4.933 1.00 0.00 O ATOM 257 CB HIS A 20 -3.642 10.501 -5.603 1.00 0.00 C ATOM 258 CG HIS A 20 -4.220 10.529 -6.995 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.614 9.953 -8.086 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.369 11.081 -7.453 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.384 10.160 -9.151 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.473 10.844 -8.822 1.00 0.00 N ATOM 0 H HIS A 20 -2.926 9.980 -3.306 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.480 10.592 -4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.345 11.512 -5.325 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.737 9.893 -5.610 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.089 11.618 -6.853 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.154 9.818 -10.149 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.229 11.135 -9.442 1.00 0.00 H new ATOM 270 N LYS A 21 -6.324 8.396 -5.175 1.00 0.00 N ATOM 271 CA LYS A 21 -6.943 7.114 -5.566 1.00 0.00 C ATOM 272 C LYS A 21 -7.149 6.216 -4.373 1.00 0.00 C ATOM 273 O LYS A 21 -7.481 5.036 -4.519 1.00 0.00 O ATOM 274 CB LYS A 21 -6.164 6.388 -6.700 1.00 0.00 C ATOM 275 CG LYS A 21 -6.045 7.180 -8.002 1.00 0.00 C ATOM 276 CD LYS A 21 -7.392 7.404 -8.704 1.00 0.00 C ATOM 277 CE LYS A 21 -7.858 6.203 -9.552 1.00 0.00 C ATOM 278 NZ LYS A 21 -8.058 4.953 -8.786 1.00 0.00 N ATOM 0 H LYS A 21 -6.991 9.167 -5.136 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.923 7.357 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.162 6.153 -6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.658 5.439 -6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.589 8.147 -7.790 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.374 6.652 -8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.151 7.623 -7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.316 8.282 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.793 6.465 -10.047 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.123 6.020 -10.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.714 4.332 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.145 4.469 -8.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.456 5.178 -7.852 1.00 0.00 H new ATOM 292 N TYR A 22 -7.013 6.781 -3.190 1.00 0.00 N ATOM 293 CA TYR A 22 -7.143 6.024 -1.973 1.00 0.00 C ATOM 294 C TYR A 22 -8.206 6.680 -1.116 1.00 0.00 C ATOM 295 O TYR A 22 -7.906 7.553 -0.295 1.00 0.00 O ATOM 296 CB TYR A 22 -5.798 5.953 -1.212 1.00 0.00 C ATOM 297 CG TYR A 22 -4.625 5.614 -2.103 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.689 4.560 -2.991 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.486 6.396 -2.106 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.658 4.283 -3.838 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.445 6.127 -2.964 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.538 5.067 -3.826 1.00 0.00 C ATOM 303 OH TYR A 22 -1.513 4.796 -4.683 1.00 0.00 O ATOM 0 H TYR A 22 -6.811 7.771 -3.051 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.432 5.000 -2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.612 6.911 -0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.874 5.205 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.574 3.942 -3.015 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.412 7.231 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.726 3.446 -4.517 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.561 6.747 -2.958 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.793 5.447 -4.548 1.00 0.00 H new ATOM 313 N PRO A 23 -9.475 6.287 -1.310 1.00 0.00 N ATOM 314 CA PRO A 23 -10.637 6.917 -0.644 1.00 0.00 C ATOM 315 C PRO A 23 -10.665 6.663 0.860 1.00 0.00 C ATOM 316 O PRO A 23 -11.344 7.346 1.622 1.00 0.00 O ATOM 317 CB PRO A 23 -11.821 6.232 -1.325 1.00 0.00 C ATOM 318 CG PRO A 23 -11.297 4.923 -1.764 1.00 0.00 C ATOM 319 CD PRO A 23 -9.899 5.187 -2.206 1.00 0.00 C ATOM 0 HA PRO A 23 -10.629 8.003 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.658 6.113 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.184 6.817 -2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.322 4.197 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.896 4.512 -2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.266 4.307 -2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.855 5.480 -3.255 1.00 0.00 H new ATOM 327 N PHE A 24 -9.913 5.691 1.259 1.00 0.00 N ATOM 328 CA PHE A 24 -9.790 5.294 2.632 1.00 0.00 C ATOM 329 C PHE A 24 -8.642 6.026 3.307 1.00 0.00 C ATOM 330 O PHE A 24 -8.492 5.972 4.521 1.00 0.00 O ATOM 331 CB PHE A 24 -9.620 3.759 2.720 1.00 0.00 C ATOM 332 CG PHE A 24 -8.739 3.192 1.636 1.00 0.00 C ATOM 333 CD1 PHE A 24 -9.294 2.826 0.431 1.00 0.00 C ATOM 334 CD2 PHE A 24 -7.379 3.057 1.803 1.00 0.00 C ATOM 335 CE1 PHE A 24 -8.529 2.344 -0.588 1.00 0.00 C ATOM 336 CE2 PHE A 24 -6.590 2.568 0.779 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.167 2.214 -0.423 1.00 0.00 C ATOM 0 H PHE A 24 -9.347 5.130 0.622 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.701 5.567 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.199 3.503 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.601 3.288 2.664 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -10.360 2.923 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.925 3.336 2.742 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.989 2.064 -1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.524 2.463 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.555 1.837 -1.229 1.00 0.00 H new ATOM 347 N CYS A 25 -7.857 6.734 2.530 1.00 0.00 N ATOM 348 CA CYS A 25 -6.716 7.419 3.074 1.00 0.00 C ATOM 349 C CYS A 25 -6.926 8.896 3.128 1.00 0.00 C ATOM 350 O CYS A 25 -6.741 9.606 2.133 1.00 0.00 O ATOM 351 CB CYS A 25 -5.439 7.091 2.311 1.00 0.00 C ATOM 352 SG CYS A 25 -4.964 5.350 2.408 1.00 0.00 S ATOM 0 H CYS A 25 -7.989 6.849 1.525 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.600 7.058 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.571 7.365 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.626 7.703 2.701 1.00 0.00 H new ATOM 357 N HIS A 26 -7.393 9.347 4.246 1.00 0.00 N ATOM 358 CA HIS A 26 -7.489 10.750 4.513 1.00 0.00 C ATOM 359 C HIS A 26 -6.431 11.091 5.531 1.00 0.00 C ATOM 360 O HIS A 26 -6.599 10.827 6.729 1.00 0.00 O ATOM 361 CB HIS A 26 -8.878 11.134 5.024 1.00 0.00 C ATOM 362 CG HIS A 26 -9.970 11.074 3.992 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.841 10.013 3.836 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.348 12.000 3.076 1.00 0.00 C ATOM 365 CE1 HIS A 26 -11.699 10.313 2.864 1.00 0.00 C ATOM 366 NE2 HIS A 26 -11.447 11.518 2.363 1.00 0.00 N ATOM 0 H HIS A 26 -7.721 8.751 5.006 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.333 11.312 3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.141 10.473 5.850 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.834 12.146 5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.874 12.958 2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -12.494 9.664 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -11.951 11.992 1.614 1.00 0.00 H new ATOM 374 N CYS A 27 -5.342 11.631 5.070 1.00 0.00 N ATOM 375 CA CYS A 27 -4.213 11.926 5.922 1.00 0.00 C ATOM 376 C CYS A 27 -3.608 13.244 5.495 1.00 0.00 C ATOM 377 O CYS A 27 -2.923 13.321 4.470 1.00 0.00 O ATOM 378 CB CYS A 27 -3.154 10.817 5.812 1.00 0.00 C ATOM 379 SG CYS A 27 -3.768 9.126 6.155 1.00 0.00 S ATOM 0 H CYS A 27 -5.205 11.882 4.091 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.550 11.985 6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.731 10.837 4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.342 11.040 6.504 1.00 0.00 H new ATOM 384 N ARG A 28 -3.868 14.268 6.242 1.00 0.00 N ATOM 385 CA ARG A 28 -3.410 15.584 5.915 1.00 0.00 C ATOM 386 C ARG A 28 -2.767 16.280 7.109 1.00 0.00 C ATOM 387 O ARG A 28 -3.403 16.516 8.123 1.00 0.00 O ATOM 388 CB ARG A 28 -4.514 16.415 5.191 1.00 0.00 C ATOM 389 CG ARG A 28 -5.905 16.480 5.850 1.00 0.00 C ATOM 390 CD ARG A 28 -5.971 17.466 6.997 1.00 0.00 C ATOM 391 NE ARG A 28 -5.610 18.815 6.557 1.00 0.00 N ATOM 392 CZ ARG A 28 -5.520 19.888 7.339 1.00 0.00 C ATOM 393 NH1 ARG A 28 -5.835 19.814 8.632 1.00 0.00 N ATOM 394 NH2 ARG A 28 -5.117 21.037 6.823 1.00 0.00 N ATOM 0 H ARG A 28 -4.409 14.216 7.105 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.604 15.491 5.187 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.147 17.435 5.079 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.636 16.008 4.187 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.645 16.756 5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.175 15.489 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.977 17.474 7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.298 17.148 7.793 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.410 18.944 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.148 18.929 9.031 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.763 20.642 9.223 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.878 21.096 5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.045 21.865 7.415 1.00 0.00 H new HETATM 408 N NH2 A 29 -1.489 16.507 7.019 1.00 0.00 N TER 411 NH2 A 29