USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 MET CE :methyl -144:sc= 0 (180deg=-0.0195) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.8! C(o=-2.8!,f=-3.7!) USER MOD Single : A 25 GLN : amide:sc= -1.69 K(o=-1.7,f=-3.4) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.294 -3.527 8.227 1.00 0.00 N ATOM 33 CA ASP A 3 5.309 -2.914 7.326 1.00 0.00 C ATOM 34 C ASP A 3 6.087 -4.029 6.627 1.00 0.00 C ATOM 35 O ASP A 3 6.511 -3.891 5.496 1.00 0.00 O ATOM 36 CB ASP A 3 6.270 -2.050 8.145 1.00 0.00 C ATOM 37 CG ASP A 3 7.040 -2.935 9.127 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.564 -4.021 9.414 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.093 -2.512 9.574 1.00 0.00 O ATOM 0 HA ASP A 3 4.814 -2.288 6.584 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.965 -1.533 7.483 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.715 -1.284 8.687 1.00 0.00 H new ATOM 44 N GLU A 4 6.270 -5.138 7.290 1.00 0.00 N ATOM 45 CA GLU A 4 7.004 -6.270 6.658 1.00 0.00 C ATOM 46 C GLU A 4 6.141 -6.863 5.545 1.00 0.00 C ATOM 47 O GLU A 4 6.571 -7.005 4.418 1.00 0.00 O ATOM 48 CB GLU A 4 7.289 -7.345 7.709 1.00 0.00 C ATOM 49 CG GLU A 4 8.300 -8.350 7.151 1.00 0.00 C ATOM 50 CD GLU A 4 8.505 -9.481 8.160 1.00 0.00 C ATOM 51 OE1 GLU A 4 7.866 -9.444 9.198 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.297 -10.364 7.877 1.00 0.00 O ATOM 0 H GLU A 4 5.943 -5.309 8.241 1.00 0.00 H new ATOM 0 HA GLU A 4 7.947 -5.912 6.244 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.680 -6.886 8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.365 -7.856 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.943 -8.754 6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.249 -7.853 6.948 1.00 0.00 H new ATOM 59 N ASP A 5 4.919 -7.202 5.854 1.00 0.00 N ATOM 60 CA ASP A 5 4.023 -7.785 4.818 1.00 0.00 C ATOM 61 C ASP A 5 3.605 -6.686 3.839 1.00 0.00 C ATOM 62 O ASP A 5 3.602 -6.877 2.639 1.00 0.00 O ATOM 63 CB ASP A 5 2.778 -8.367 5.490 1.00 0.00 C ATOM 64 CG ASP A 5 2.077 -9.327 4.527 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.577 -9.503 3.428 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.052 -9.871 4.904 1.00 0.00 O ATOM 0 H ASP A 5 4.503 -7.100 6.780 1.00 0.00 H new ATOM 0 HA ASP A 5 4.548 -8.575 4.282 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.057 -8.892 6.404 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.099 -7.564 5.778 1.00 0.00 H new ATOM 71 N PHE A 6 3.253 -5.536 4.344 1.00 0.00 N ATOM 72 CA PHE A 6 2.840 -4.419 3.450 1.00 0.00 C ATOM 73 C PHE A 6 3.951 -4.125 2.438 1.00 0.00 C ATOM 74 O PHE A 6 3.749 -4.194 1.241 1.00 0.00 O ATOM 75 CB PHE A 6 2.582 -3.168 4.292 1.00 0.00 C ATOM 76 CG PHE A 6 2.216 -2.016 3.386 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.220 -1.203 2.845 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.873 -1.760 3.089 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.880 -0.136 2.007 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.533 -0.692 2.249 1.00 0.00 C ATOM 81 CZ PHE A 6 1.536 0.121 1.709 1.00 0.00 C ATOM 0 H PHE A 6 3.234 -5.322 5.341 1.00 0.00 H new ATOM 0 HA PHE A 6 1.932 -4.702 2.917 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.777 -3.355 5.003 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.470 -2.919 4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.257 -1.400 3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.099 -2.386 3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.655 0.490 1.589 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.504 -0.496 2.018 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.274 0.946 1.063 1.00 0.00 H new ATOM 91 N ARG A 7 5.119 -3.790 2.908 1.00 0.00 N ATOM 92 CA ARG A 7 6.238 -3.467 1.978 1.00 0.00 C ATOM 93 C ARG A 7 6.380 -4.573 0.928 1.00 0.00 C ATOM 94 O ARG A 7 6.723 -4.319 -0.211 1.00 0.00 O ATOM 95 CB ARG A 7 7.540 -3.349 2.776 1.00 0.00 C ATOM 96 CG ARG A 7 8.681 -2.950 1.839 1.00 0.00 C ATOM 97 CD ARG A 7 9.958 -2.738 2.652 1.00 0.00 C ATOM 98 NE ARG A 7 10.470 -4.058 3.121 1.00 0.00 N ATOM 99 CZ ARG A 7 11.684 -4.161 3.590 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.450 -3.108 3.655 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.129 -5.318 3.995 1.00 0.00 N ATOM 0 H ARG A 7 5.349 -3.725 3.900 1.00 0.00 H new ATOM 0 HA ARG A 7 6.028 -2.523 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.428 -2.607 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.769 -4.298 3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.839 -3.726 1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.423 -2.037 1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.712 -2.239 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.756 -2.090 3.505 1.00 0.00 H new ATOM 0 HE ARG A 7 9.870 -4.882 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.101 -2.203 3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.398 -3.189 4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.529 -6.141 3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.077 -5.400 4.362 1.00 0.00 H new ATOM 115 N ALA A 8 6.131 -5.797 1.300 1.00 0.00 N ATOM 116 CA ALA A 8 6.251 -6.917 0.323 1.00 0.00 C ATOM 117 C ALA A 8 5.121 -6.845 -0.710 1.00 0.00 C ATOM 118 O ALA A 8 5.273 -7.279 -1.835 1.00 0.00 O ATOM 119 CB ALA A 8 6.156 -8.248 1.073 1.00 0.00 C ATOM 0 H ALA A 8 5.849 -6.072 2.241 1.00 0.00 H new ATOM 0 HA ALA A 8 7.209 -6.839 -0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.243 -9.072 0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.962 -8.312 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.196 -8.309 1.585 1.00 0.00 H new ATOM 125 N VAL A 9 3.984 -6.328 -0.334 1.00 0.00 N ATOM 126 CA VAL A 9 2.842 -6.263 -1.293 1.00 0.00 C ATOM 127 C VAL A 9 3.041 -5.142 -2.320 1.00 0.00 C ATOM 128 O VAL A 9 2.911 -5.358 -3.509 1.00 0.00 O ATOM 129 CB VAL A 9 1.544 -6.010 -0.522 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.400 -5.792 -1.514 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.230 -7.221 0.359 1.00 0.00 C ATOM 0 H VAL A 9 3.795 -5.948 0.594 1.00 0.00 H new ATOM 0 HA VAL A 9 2.790 -7.214 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 9 1.658 -5.125 0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.526 -5.612 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.624 -4.931 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.286 -6.678 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.306 -7.041 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.114 -8.106 -0.267 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.046 -7.379 1.064 1.00 0.00 H new ATOM 161 N GLY A 11 5.850 -3.360 -2.584 1.00 0.00 N ATOM 162 CA GLY A 11 7.307 -3.095 -2.753 1.00 0.00 C ATOM 163 C GLY A 11 7.631 -1.671 -2.299 1.00 0.00 C ATOM 164 O GLY A 11 8.667 -1.128 -2.624 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.886 -3.812 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.591 -3.227 -3.797 1.00 0.00 H new ATOM 168 N MET A 12 6.755 -1.062 -1.547 1.00 0.00 N ATOM 169 CA MET A 12 7.015 0.329 -1.082 1.00 0.00 C ATOM 170 C MET A 12 6.530 0.481 0.362 1.00 0.00 C ATOM 171 O MET A 12 5.730 -0.297 0.844 1.00 0.00 O ATOM 172 CB MET A 12 6.271 1.320 -1.979 1.00 0.00 C ATOM 173 CG MET A 12 7.256 2.356 -2.524 1.00 0.00 C ATOM 174 SD MET A 12 8.297 1.591 -3.792 1.00 0.00 S ATOM 175 CE MET A 12 7.170 1.831 -5.186 1.00 0.00 C ATOM 0 H MET A 12 5.872 -1.467 -1.235 1.00 0.00 H new ATOM 0 HA MET A 12 8.085 0.533 -1.131 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.791 0.791 -2.802 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.481 1.816 -1.414 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.714 3.202 -2.946 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.875 2.745 -1.716 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.236 0.976 -5.858 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.149 1.924 -4.816 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.445 2.738 -5.725 1.00 0.00 H new ATOM 185 N THR A 13 7.009 1.476 1.057 1.00 0.00 N ATOM 186 CA THR A 13 6.573 1.681 2.467 1.00 0.00 C ATOM 187 C THR A 13 5.256 2.461 2.489 1.00 0.00 C ATOM 188 O THR A 13 4.945 3.196 1.573 1.00 0.00 O ATOM 189 CB THR A 13 7.641 2.477 3.220 1.00 0.00 C ATOM 190 OG1 THR A 13 8.053 3.580 2.425 1.00 0.00 O ATOM 191 CG2 THR A 13 8.844 1.578 3.511 1.00 0.00 C ATOM 0 H THR A 13 7.684 2.157 0.709 1.00 0.00 H new ATOM 0 HA THR A 13 6.431 0.712 2.945 1.00 0.00 H new ATOM 0 HB THR A 13 7.228 2.839 4.161 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.736 4.093 2.906 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.603 2.148 4.047 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.527 0.732 4.121 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.261 1.213 2.572 1.00 0.00 H new ATOM 199 N ARG A 14 4.482 2.309 3.528 1.00 0.00 N ATOM 200 CA ARG A 14 3.191 3.049 3.611 1.00 0.00 C ATOM 201 C ARG A 14 3.447 4.544 3.405 1.00 0.00 C ATOM 202 O ARG A 14 2.598 5.265 2.920 1.00 0.00 O ATOM 203 CB ARG A 14 2.556 2.824 4.986 1.00 0.00 C ATOM 204 CG ARG A 14 2.026 1.391 5.080 1.00 0.00 C ATOM 205 CD ARG A 14 0.581 1.348 4.568 1.00 0.00 C ATOM 206 NE ARG A 14 -0.262 2.234 5.422 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.465 2.572 5.036 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.927 2.161 3.886 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.209 3.319 5.806 1.00 0.00 N ATOM 0 H ARG A 14 4.688 1.704 4.323 1.00 0.00 H new ATOM 0 HA ARG A 14 2.515 2.685 2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.291 3.002 5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.744 3.534 5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.652 0.721 4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.068 1.043 6.112 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.540 1.676 3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.202 0.326 4.595 1.00 0.00 H new ATOM 0 HE ARG A 14 0.101 2.578 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.349 1.574 3.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.866 2.427 3.589 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.852 3.638 6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.148 3.584 5.507 1.00 0.00 H new ATOM 223 N SER A 15 4.610 5.018 3.764 1.00 0.00 N ATOM 224 CA SER A 15 4.903 6.469 3.586 1.00 0.00 C ATOM 225 C SER A 15 4.950 6.787 2.092 1.00 0.00 C ATOM 226 O SER A 15 4.362 7.744 1.631 1.00 0.00 O ATOM 227 CB SER A 15 6.251 6.809 4.225 1.00 0.00 C ATOM 228 OG SER A 15 6.428 8.219 4.226 1.00 0.00 O ATOM 0 H SER A 15 5.366 4.467 4.171 1.00 0.00 H new ATOM 0 HA SER A 15 4.124 7.061 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.290 6.425 5.244 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.059 6.330 3.673 1.00 0.00 H new ATOM 0 HG SER A 15 7.290 8.440 4.636 1.00 0.00 H new ATOM 234 N ALA A 16 5.639 5.982 1.331 1.00 0.00 N ATOM 235 CA ALA A 16 5.724 6.233 -0.134 1.00 0.00 C ATOM 236 C ALA A 16 4.403 5.824 -0.787 1.00 0.00 C ATOM 237 O ALA A 16 3.866 6.526 -1.622 1.00 0.00 O ATOM 238 CB ALA A 16 6.865 5.406 -0.727 1.00 0.00 C ATOM 0 H ALA A 16 6.147 5.161 1.661 1.00 0.00 H new ATOM 0 HA ALA A 16 5.913 7.291 -0.317 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.928 5.589 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.805 5.691 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.677 4.347 -0.550 1.00 0.00 H new ATOM 244 N PHE A 17 3.871 4.693 -0.409 1.00 0.00 N ATOM 245 CA PHE A 17 2.585 4.237 -1.006 1.00 0.00 C ATOM 246 C PHE A 17 1.518 5.312 -0.784 1.00 0.00 C ATOM 247 O PHE A 17 0.658 5.526 -1.614 1.00 0.00 O ATOM 248 CB PHE A 17 2.144 2.932 -0.339 1.00 0.00 C ATOM 249 CG PHE A 17 0.966 2.356 -1.088 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.126 1.902 -2.403 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.287 2.274 -0.468 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.035 1.368 -3.098 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.379 1.741 -1.163 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.218 1.286 -2.478 1.00 0.00 C ATOM 0 H PHE A 17 4.272 4.066 0.288 1.00 0.00 H new ATOM 0 HA PHE A 17 2.717 4.067 -2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.968 2.218 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.873 3.116 0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.092 1.964 -2.881 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.411 2.622 0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.159 1.019 -4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.346 1.681 -0.685 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.060 0.872 -3.013 1.00 0.00 H new ATOM 264 N ALA A 18 1.573 5.993 0.327 1.00 0.00 N ATOM 265 CA ALA A 18 0.566 7.056 0.598 1.00 0.00 C ATOM 266 C ALA A 18 0.692 8.153 -0.462 1.00 0.00 C ATOM 267 O ALA A 18 -0.171 8.995 -0.605 1.00 0.00 O ATOM 268 CB ALA A 18 0.820 7.657 1.982 1.00 0.00 C ATOM 0 H ALA A 18 2.271 5.859 1.058 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.436 6.627 0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.083 8.435 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.737 6.877 2.738 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.821 8.088 2.013 1.00 0.00 H new ATOM 274 N ASN A 19 1.768 8.150 -1.202 1.00 0.00 N ATOM 275 CA ASN A 19 1.964 9.195 -2.248 1.00 0.00 C ATOM 276 C ASN A 19 0.852 9.104 -3.302 1.00 0.00 C ATOM 277 O ASN A 19 0.442 10.097 -3.868 1.00 0.00 O ATOM 278 CB ASN A 19 3.320 8.980 -2.925 1.00 0.00 C ATOM 279 CG ASN A 19 4.436 9.128 -1.889 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.204 9.592 -0.791 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.646 8.751 -2.195 1.00 0.00 N ATOM 0 H ASN A 19 2.522 7.467 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 19 1.931 10.179 -1.781 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.359 7.990 -3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.456 9.704 -3.728 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.398 8.846 -1.512 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.841 8.361 -3.117 1.00 0.00 H new ATOM 288 N LEU A 20 0.372 7.921 -3.579 1.00 0.00 N ATOM 289 CA LEU A 20 -0.707 7.766 -4.604 1.00 0.00 C ATOM 290 C LEU A 20 -1.992 8.449 -4.121 1.00 0.00 C ATOM 291 O LEU A 20 -2.229 8.562 -2.937 1.00 0.00 O ATOM 292 CB LEU A 20 -0.987 6.277 -4.820 1.00 0.00 C ATOM 293 CG LEU A 20 0.294 5.568 -5.263 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.031 4.066 -5.364 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.727 6.103 -6.631 1.00 0.00 C ATOM 0 H LEU A 20 0.679 7.053 -3.140 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.381 8.226 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.361 5.830 -3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.764 6.149 -5.574 1.00 0.00 H new ATOM 0 HG LEU A 20 1.084 5.753 -4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.942 3.558 -5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.279 3.685 -4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.758 3.883 -6.094 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.640 5.598 -6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.061 5.917 -7.360 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.911 7.175 -6.561 1.00 0.00 H new ATOM 307 N PRO A 21 -2.821 8.896 -5.033 1.00 0.00 N ATOM 308 CA PRO A 21 -4.105 9.571 -4.685 1.00 0.00 C ATOM 309 C PRO A 21 -4.846 8.855 -3.550 1.00 0.00 C ATOM 310 O PRO A 21 -4.952 7.645 -3.528 1.00 0.00 O ATOM 311 CB PRO A 21 -4.897 9.511 -5.990 1.00 0.00 C ATOM 312 CG PRO A 21 -3.856 9.597 -7.055 1.00 0.00 C ATOM 313 CD PRO A 21 -2.647 8.823 -6.518 1.00 0.00 C ATOM 0 HA PRO A 21 -3.956 10.586 -4.317 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.469 8.586 -6.066 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.609 10.333 -6.062 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.215 9.164 -7.989 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.595 10.634 -7.264 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.640 7.792 -6.872 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.707 9.275 -6.835 1.00 0.00 H new ATOM 321 N LEU A 22 -5.340 9.601 -2.602 1.00 0.00 N ATOM 322 CA LEU A 22 -6.050 8.988 -1.440 1.00 0.00 C ATOM 323 C LEU A 22 -7.123 8.000 -1.916 1.00 0.00 C ATOM 324 O LEU A 22 -7.260 6.918 -1.379 1.00 0.00 O ATOM 325 CB LEU A 22 -6.711 10.099 -0.620 1.00 0.00 C ATOM 326 CG LEU A 22 -7.357 9.501 0.631 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.272 8.928 1.543 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.122 10.598 1.377 1.00 0.00 C ATOM 0 H LEU A 22 -5.283 10.619 -2.581 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.327 8.445 -0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.969 10.846 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.463 10.609 -1.221 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.044 8.705 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.733 8.502 2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.723 8.150 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.585 9.722 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.584 10.177 2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.432 11.391 1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.895 11.009 0.727 1.00 0.00 H new ATOM 340 N TRP A 23 -7.897 8.365 -2.900 1.00 0.00 N ATOM 341 CA TRP A 23 -8.967 7.446 -3.388 1.00 0.00 C ATOM 342 C TRP A 23 -8.352 6.240 -4.108 1.00 0.00 C ATOM 343 O TRP A 23 -8.809 5.124 -3.965 1.00 0.00 O ATOM 344 CB TRP A 23 -9.881 8.205 -4.353 1.00 0.00 C ATOM 345 CG TRP A 23 -9.132 8.523 -5.606 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.511 9.697 -5.864 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.913 7.679 -6.773 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.926 9.628 -7.115 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.145 8.404 -7.715 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.301 6.369 -7.102 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.776 7.848 -8.940 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.933 5.806 -8.335 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.172 6.544 -9.252 1.00 0.00 C ATOM 0 H TRP A 23 -7.836 9.259 -3.388 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.542 7.087 -2.534 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.760 7.604 -4.585 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.237 9.124 -3.887 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.478 10.549 -5.201 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.397 10.388 -7.542 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.886 5.791 -6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.189 8.421 -9.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.238 4.799 -8.578 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.892 6.106 -10.199 1.00 0.00 H new ATOM 364 N ARG A 24 -7.332 6.455 -4.891 1.00 0.00 N ATOM 365 CA ARG A 24 -6.705 5.320 -5.633 1.00 0.00 C ATOM 366 C ARG A 24 -6.142 4.282 -4.657 1.00 0.00 C ATOM 367 O ARG A 24 -6.283 3.092 -4.862 1.00 0.00 O ATOM 368 CB ARG A 24 -5.569 5.850 -6.507 1.00 0.00 C ATOM 369 CG ARG A 24 -4.993 4.701 -7.337 1.00 0.00 C ATOM 370 CD ARG A 24 -3.905 5.236 -8.270 1.00 0.00 C ATOM 371 NE ARG A 24 -2.586 4.672 -7.874 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.585 4.705 -8.711 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.754 5.203 -9.906 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.422 4.235 -8.358 1.00 0.00 N ATOM 0 H ARG A 24 -6.904 7.367 -5.051 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.467 4.847 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.937 6.639 -7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.790 6.290 -5.884 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.579 3.936 -6.680 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.784 4.227 -7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.132 4.967 -9.302 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.875 6.325 -8.224 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.464 4.260 -6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.666 5.565 -10.183 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.974 5.230 -10.562 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.293 3.840 -7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.359 4.262 -9.013 1.00 0.00 H new ATOM 388 N GLN A 25 -5.492 4.713 -3.612 1.00 0.00 N ATOM 389 CA GLN A 25 -4.918 3.732 -2.642 1.00 0.00 C ATOM 390 C GLN A 25 -5.992 2.722 -2.228 1.00 0.00 C ATOM 391 O GLN A 25 -5.735 1.538 -2.136 1.00 0.00 O ATOM 392 CB GLN A 25 -4.390 4.469 -1.413 1.00 0.00 C ATOM 393 CG GLN A 25 -3.223 5.375 -1.824 1.00 0.00 C ATOM 394 CD GLN A 25 -2.790 6.221 -0.625 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.976 5.828 0.510 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.219 7.375 -0.833 1.00 0.00 N ATOM 0 H GLN A 25 -5.333 5.695 -3.386 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.094 3.198 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.185 5.063 -0.963 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.061 3.753 -0.660 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.387 4.772 -2.178 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.523 6.021 -2.649 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.064 7.703 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.928 7.950 -0.042 1.00 0.00 H new ATOM 405 N GLN A 26 -7.196 3.168 -1.987 1.00 0.00 N ATOM 406 CA GLN A 26 -8.273 2.207 -1.608 1.00 0.00 C ATOM 407 C GLN A 26 -8.559 1.302 -2.807 1.00 0.00 C ATOM 408 O GLN A 26 -8.829 0.126 -2.666 1.00 0.00 O ATOM 409 CB GLN A 26 -9.547 2.966 -1.230 1.00 0.00 C ATOM 410 CG GLN A 26 -9.294 3.802 0.026 1.00 0.00 C ATOM 411 CD GLN A 26 -10.550 4.609 0.366 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.418 4.784 -0.465 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.684 5.109 1.565 1.00 0.00 N ATOM 0 H GLN A 26 -7.479 4.147 -2.035 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.951 1.614 -0.752 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.855 3.611 -2.052 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.362 2.264 -1.053 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.030 3.153 0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.450 4.473 -0.135 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.955 4.962 2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.518 5.646 1.803 1.00 0.00 H new ATOM 422 N ASN A 27 -8.491 1.849 -3.990 1.00 0.00 N ATOM 423 CA ASN A 27 -8.752 1.039 -5.212 1.00 0.00 C ATOM 424 C ASN A 27 -7.717 -0.087 -5.308 1.00 0.00 C ATOM 425 O ASN A 27 -8.057 -1.245 -5.460 1.00 0.00 O ATOM 426 CB ASN A 27 -8.639 1.940 -6.445 1.00 0.00 C ATOM 427 CG ASN A 27 -9.105 1.178 -7.688 1.00 0.00 C ATOM 428 OD1 ASN A 27 -8.301 0.780 -8.506 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.380 0.955 -7.861 1.00 0.00 N ATOM 0 H ASN A 27 -8.264 2.828 -4.163 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.752 0.609 -5.161 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.244 2.836 -6.309 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.608 2.268 -6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.702 0.446 -8.684 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.054 1.290 -7.173 1.00 0.00 H new ATOM 436 N LEU A 28 -6.458 0.244 -5.226 1.00 0.00 N ATOM 437 CA LEU A 28 -5.398 -0.801 -5.319 1.00 0.00 C ATOM 438 C LEU A 28 -5.424 -1.696 -4.076 1.00 0.00 C ATOM 439 O LEU A 28 -5.079 -2.859 -4.133 1.00 0.00 O ATOM 440 CB LEU A 28 -4.025 -0.129 -5.406 1.00 0.00 C ATOM 441 CG LEU A 28 -4.014 0.901 -6.536 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.601 1.468 -6.688 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.435 0.231 -7.846 1.00 0.00 C ATOM 0 H LEU A 28 -6.116 1.196 -5.098 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.582 -1.405 -6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.788 0.356 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.254 -0.880 -5.581 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.711 1.706 -6.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.589 2.203 -7.493 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.298 1.945 -5.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.908 0.660 -6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.427 0.967 -8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.739 -0.574 -8.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.440 -0.178 -7.739 1.00 0.00 H new ATOM 455 N ARG A 29 -5.802 -1.160 -2.947 1.00 0.00 N ATOM 456 CA ARG A 29 -5.822 -1.986 -1.706 1.00 0.00 C ATOM 457 C ARG A 29 -7.029 -2.929 -1.706 1.00 0.00 C ATOM 458 O ARG A 29 -6.933 -4.063 -1.279 1.00 0.00 O ATOM 459 CB ARG A 29 -5.880 -1.066 -0.485 1.00 0.00 C ATOM 460 CG ARG A 29 -4.504 -0.432 -0.265 1.00 0.00 C ATOM 461 CD ARG A 29 -4.559 0.518 0.933 1.00 0.00 C ATOM 462 NE ARG A 29 -5.473 1.652 0.619 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.901 2.431 1.574 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.532 2.219 2.807 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.701 3.423 1.292 1.00 0.00 N ATOM 0 H ARG A 29 -6.097 -0.190 -2.830 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.915 -2.589 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.631 -0.290 -0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.178 -1.632 0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.759 -1.208 -0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.196 0.111 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.910 -0.013 1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.561 0.892 1.161 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.765 1.820 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.908 1.443 3.026 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.868 2.829 3.552 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.990 3.587 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.038 4.034 2.036 1.00 0.00 H new ATOM 479 N ARG A 30 -8.163 -2.487 -2.178 1.00 0.00 N ATOM 480 CA ARG A 30 -9.352 -3.386 -2.188 1.00 0.00 C ATOM 481 C ARG A 30 -9.137 -4.486 -3.230 1.00 0.00 C ATOM 482 O ARG A 30 -9.515 -5.623 -3.034 1.00 0.00 O ATOM 483 CB ARG A 30 -10.612 -2.584 -2.527 1.00 0.00 C ATOM 484 CG ARG A 30 -11.355 -2.235 -1.237 1.00 0.00 C ATOM 485 CD ARG A 30 -10.411 -1.501 -0.283 1.00 0.00 C ATOM 486 NE ARG A 30 -11.136 -0.365 0.351 1.00 0.00 N ATOM 487 CZ ARG A 30 -10.645 0.215 1.412 1.00 0.00 C ATOM 488 NH1 ARG A 30 -9.519 -0.204 1.923 1.00 0.00 N ATOM 489 NH2 ARG A 30 -11.280 1.213 1.962 1.00 0.00 N ATOM 0 H ARG A 30 -8.317 -1.551 -2.554 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.479 -3.835 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.344 -1.673 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.258 -3.163 -3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.220 -1.610 -1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.731 -3.143 -0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.044 -2.185 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.540 -1.134 -0.826 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.018 -0.040 -0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.023 -0.985 1.493 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.135 0.249 2.752 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.160 1.540 1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.897 1.667 2.791 1.00 0.00 H new ATOM 503 N GLU A 31 -8.521 -4.157 -4.333 1.00 0.00 N ATOM 504 CA GLU A 31 -8.267 -5.186 -5.381 1.00 0.00 C ATOM 505 C GLU A 31 -7.485 -6.347 -4.763 1.00 0.00 C ATOM 506 O GLU A 31 -7.499 -7.455 -5.261 1.00 0.00 O ATOM 507 CB GLU A 31 -7.433 -4.571 -6.510 1.00 0.00 C ATOM 508 CG GLU A 31 -8.316 -3.677 -7.380 1.00 0.00 C ATOM 509 CD GLU A 31 -9.297 -4.545 -8.172 1.00 0.00 C ATOM 510 OE1 GLU A 31 -9.057 -5.738 -8.268 1.00 0.00 O ATOM 511 OE2 GLU A 31 -10.270 -4.004 -8.669 1.00 0.00 O ATOM 0 H GLU A 31 -8.183 -3.220 -4.553 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.217 -5.543 -5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.611 -3.989 -6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.989 -5.360 -7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.862 -2.969 -6.756 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.699 -3.092 -8.062 1.00 0.00 H new ATOM 518 N ARG A 32 -6.788 -6.091 -3.689 1.00 0.00 N ATOM 519 CA ARG A 32 -5.986 -7.168 -3.042 1.00 0.00 C ATOM 520 C ARG A 32 -6.594 -7.550 -1.687 1.00 0.00 C ATOM 521 O ARG A 32 -6.127 -8.457 -1.027 1.00 0.00 O ATOM 522 CB ARG A 32 -4.555 -6.671 -2.836 1.00 0.00 C ATOM 523 CG ARG A 32 -3.874 -6.500 -4.194 1.00 0.00 C ATOM 524 CD ARG A 32 -2.434 -6.030 -3.987 1.00 0.00 C ATOM 525 NE ARG A 32 -1.836 -5.672 -5.305 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.741 -4.963 -5.353 1.00 0.00 C ATOM 527 NH1 ARG A 32 -0.175 -4.560 -4.249 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.214 -4.656 -6.508 1.00 0.00 N ATOM 0 H ARG A 32 -6.740 -5.181 -3.231 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.988 -8.048 -3.686 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.562 -5.723 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.997 -7.380 -2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.885 -7.444 -4.740 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.421 -5.776 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.413 -5.168 -3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.848 -6.816 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.282 -5.981 -6.169 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.588 -4.799 -3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.681 -4.006 -4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.658 -4.970 -7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.642 -4.102 -6.547 1.00 0.00 H new ATOM 542 N GLY A 33 -7.627 -6.874 -1.263 1.00 0.00 N ATOM 543 CA GLY A 33 -8.258 -7.230 0.042 1.00 0.00 C ATOM 544 C GLY A 33 -7.229 -7.113 1.170 1.00 0.00 C ATOM 545 O GLY A 33 -6.853 -8.093 1.782 1.00 0.00 O ATOM 0 H GLY A 33 -8.060 -6.095 -1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.103 -6.570 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.650 -8.246 0.000 1.00 0.00 H new