USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 1 ARG N :NH3+ -177:sc= 0 (180deg=-0.00398) USER MOD Single : A 3 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.79) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 0.855 (180deg=0.676) USER MOD Single : A 11 SER OG : rot -82:sc= 1.26 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0628 (180deg=-0.392) USER MOD Single : A 19 LYS NZ :NH3+ -104:sc= -0.806 (180deg=-2.97!) USER MOD Single : A 24 LYS NZ :NH3+ -128:sc= -0.0221 (180deg=-0.2) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.116 F(o=-2.4!,f=-0.12) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.0597 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.721 X(o=-0.72,f=-0.29) USER MOD Single : A 40 CYS SG : rot 32:sc= 0.00159 USER MOD Single : A 41 HIS : no HD1:sc= -0.566 X(o=-0.57,f=-0.92) USER MOD Single : A 45 ASN : amide:sc= -0.0585 K(o=-0.059,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.185 21.662 13.722 1.00 0.00 N ATOM 2 CA ARG A 1 -1.351 20.378 13.000 1.00 0.00 C ATOM 3 C ARG A 1 -0.297 19.372 13.435 1.00 0.00 C ATOM 4 O ARG A 1 0.631 19.065 12.685 1.00 0.00 O ATOM 5 CB ARG A 1 -1.255 20.602 11.489 1.00 0.00 C ATOM 6 CG ARG A 1 -2.503 21.206 10.867 1.00 0.00 C ATOM 7 CD ARG A 1 -3.569 20.151 10.594 1.00 0.00 C ATOM 8 NE ARG A 1 -4.072 19.511 11.812 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.325 18.204 11.913 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.083 17.394 10.886 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.817 17.702 13.038 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.945 22.316 13.447 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.229 21.492 14.747 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.264 22.080 13.479 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.336 19.980 13.243 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.408 21.256 11.283 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.047 19.648 11.004 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.908 21.968 11.533 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.239 21.705 9.935 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.402 20.614 10.064 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.156 19.388 9.934 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.238 20.098 12.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.703 17.771 10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.277 16.396 10.967 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.004 18.315 13.831 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.008 16.703 13.110 1.00 0.00 H new ATOM 27 N VAL A 2 -0.431 18.867 14.650 1.00 0.00 N ATOM 28 CA VAL A 2 0.482 17.856 15.150 1.00 0.00 C ATOM 29 C VAL A 2 -0.257 16.548 15.396 1.00 0.00 C ATOM 30 O VAL A 2 -1.271 16.511 16.095 1.00 0.00 O ATOM 31 CB VAL A 2 1.202 18.318 16.441 1.00 0.00 C ATOM 32 CG1 VAL A 2 0.206 18.670 17.537 1.00 0.00 C ATOM 33 CG2 VAL A 2 2.182 17.256 16.921 1.00 0.00 C ATOM 0 H VAL A 2 -1.162 19.141 15.306 1.00 0.00 H new ATOM 0 HA VAL A 2 1.244 17.697 14.387 1.00 0.00 H new ATOM 0 HB VAL A 2 1.764 19.221 16.203 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.745 18.990 18.429 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.441 19.477 17.195 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.399 17.795 17.773 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.677 17.601 17.829 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.643 16.332 17.130 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.929 17.074 16.148 1.00 0.00 H new ATOM 43 N GLN A 3 0.227 15.482 14.786 1.00 0.00 N ATOM 44 CA GLN A 3 -0.364 14.172 14.976 1.00 0.00 C ATOM 45 C GLN A 3 0.452 13.382 15.992 1.00 0.00 C ATOM 46 O GLN A 3 1.566 12.940 15.704 1.00 0.00 O ATOM 47 CB GLN A 3 -0.439 13.412 13.647 1.00 0.00 C ATOM 48 CG GLN A 3 -1.526 13.895 12.693 1.00 0.00 C ATOM 49 CD GLN A 3 -1.277 15.287 12.145 1.00 0.00 C ATOM 50 OE1 GLN A 3 -1.737 16.282 12.704 1.00 0.00 O ATOM 51 NE2 GLN A 3 -0.543 15.364 11.046 1.00 0.00 N ATOM 0 H GLN A 3 1.028 15.498 14.155 1.00 0.00 H new ATOM 0 HA GLN A 3 -1.379 14.298 15.352 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.526 13.490 13.145 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.604 12.355 13.858 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.605 13.195 11.861 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.485 13.884 13.212 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -0.181 14.514 10.614 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.340 16.273 10.631 1.00 0.00 H new ATOM 60 N GLY A 4 -0.110 13.195 17.178 1.00 0.00 N ATOM 61 CA GLY A 4 0.629 12.559 18.249 1.00 0.00 C ATOM 62 C GLY A 4 0.434 11.061 18.285 1.00 0.00 C ATOM 63 O GLY A 4 1.337 10.307 17.913 1.00 0.00 O ATOM 0 H GLY A 4 -1.062 13.472 17.417 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.690 12.780 18.133 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.317 12.985 19.203 1.00 0.00 H new ATOM 67 N ARG A 5 -0.756 10.625 18.690 1.00 0.00 N ATOM 68 CA ARG A 5 -1.043 9.200 18.816 1.00 0.00 C ATOM 69 C ARG A 5 -1.170 8.545 17.445 1.00 0.00 C ATOM 70 O ARG A 5 -1.254 7.323 17.334 1.00 0.00 O ATOM 71 CB ARG A 5 -2.307 8.946 19.656 1.00 0.00 C ATOM 72 CG ARG A 5 -3.631 9.168 18.927 1.00 0.00 C ATOM 73 CD ARG A 5 -3.903 10.637 18.652 1.00 0.00 C ATOM 74 NE ARG A 5 -3.964 11.432 19.878 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.786 12.467 20.059 1.00 0.00 C ATOM 76 NH1 ARG A 5 -5.643 12.820 19.108 1.00 0.00 N ATOM 77 NH2 ARG A 5 -4.751 13.143 21.198 1.00 0.00 N ATOM 0 H ARG A 5 -1.535 11.236 18.936 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.201 8.746 19.339 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.280 7.919 20.021 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.279 9.596 20.530 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.619 8.621 17.984 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.445 8.757 19.524 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.121 11.033 18.004 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.845 10.734 18.112 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.339 11.179 20.643 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.676 12.299 18.232 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.268 13.612 19.254 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.097 12.871 21.932 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.378 13.935 21.340 1.00 0.00 H new ATOM 91 N TRP A 6 -1.172 9.362 16.400 1.00 0.00 N ATOM 92 CA TRP A 6 -1.191 8.857 15.037 1.00 0.00 C ATOM 93 C TRP A 6 0.040 7.993 14.784 1.00 0.00 C ATOM 94 O TRP A 6 -0.034 6.975 14.106 1.00 0.00 O ATOM 95 CB TRP A 6 -1.225 10.014 14.043 1.00 0.00 C ATOM 96 CG TRP A 6 -1.291 9.575 12.613 1.00 0.00 C ATOM 97 CD1 TRP A 6 -2.395 9.139 11.939 1.00 0.00 C ATOM 98 CD2 TRP A 6 -0.205 9.528 11.679 1.00 0.00 C ATOM 99 NE1 TRP A 6 -2.062 8.822 10.644 1.00 0.00 N ATOM 100 CE2 TRP A 6 -0.723 9.051 10.461 1.00 0.00 C ATOM 101 CE3 TRP A 6 1.155 9.842 11.756 1.00 0.00 C ATOM 102 CZ2 TRP A 6 0.070 8.883 9.330 1.00 0.00 C ATOM 103 CZ3 TRP A 6 1.941 9.674 10.632 1.00 0.00 C ATOM 104 CH2 TRP A 6 1.397 9.198 9.433 1.00 0.00 C ATOM 0 H TRP A 6 -1.161 10.379 16.472 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.087 8.251 14.902 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.087 10.644 14.261 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.337 10.630 14.185 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.385 9.055 12.362 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.706 8.473 9.934 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.583 10.209 12.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.348 8.517 8.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.993 9.914 10.679 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.038 9.077 8.572 1.00 0.00 H new ATOM 115 N LYS A 7 1.169 8.396 15.362 1.00 0.00 N ATOM 116 CA LYS A 7 2.416 7.658 15.198 1.00 0.00 C ATOM 117 C LYS A 7 2.337 6.320 15.928 1.00 0.00 C ATOM 118 O LYS A 7 3.044 5.367 15.594 1.00 0.00 O ATOM 119 CB LYS A 7 3.597 8.477 15.724 1.00 0.00 C ATOM 120 CG LYS A 7 3.704 9.863 15.105 1.00 0.00 C ATOM 121 CD LYS A 7 4.983 10.576 15.524 1.00 0.00 C ATOM 122 CE LYS A 7 5.101 10.701 17.038 1.00 0.00 C ATOM 123 NZ LYS A 7 3.968 11.460 17.632 1.00 0.00 N ATOM 0 H LYS A 7 1.245 9.228 15.947 1.00 0.00 H new ATOM 0 HA LYS A 7 2.570 7.471 14.135 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.505 8.578 16.805 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.521 7.931 15.532 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.675 9.778 14.019 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.842 10.460 15.401 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.844 10.031 15.138 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.007 11.569 15.076 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.140 9.706 17.481 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.039 11.198 17.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.209 11.739 18.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.784 12.311 17.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.118 10.861 17.644 1.00 0.00 H new ATOM 137 N VAL A 8 1.464 6.261 16.928 1.00 0.00 N ATOM 138 CA VAL A 8 1.212 5.029 17.660 1.00 0.00 C ATOM 139 C VAL A 8 0.331 4.107 16.821 1.00 0.00 C ATOM 140 O VAL A 8 0.481 2.886 16.843 1.00 0.00 O ATOM 141 CB VAL A 8 0.522 5.309 19.014 1.00 0.00 C ATOM 142 CG1 VAL A 8 0.372 4.029 19.819 1.00 0.00 C ATOM 143 CG2 VAL A 8 1.295 6.350 19.810 1.00 0.00 C ATOM 0 H VAL A 8 0.917 7.059 17.250 1.00 0.00 H new ATOM 0 HA VAL A 8 2.171 4.551 17.859 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.473 5.704 18.809 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.116 4.251 20.768 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.232 3.315 19.259 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.356 3.601 20.009 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.790 6.531 20.759 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.305 5.987 19.999 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.344 7.279 19.242 1.00 0.00 H new ATOM 153 N ARG A 9 -0.584 4.708 16.070 1.00 0.00 N ATOM 154 CA ARG A 9 -1.432 3.961 15.148 1.00 0.00 C ATOM 155 C ARG A 9 -0.613 3.473 13.959 1.00 0.00 C ATOM 156 O ARG A 9 -0.690 2.308 13.571 1.00 0.00 O ATOM 157 CB ARG A 9 -2.587 4.833 14.653 1.00 0.00 C ATOM 158 CG ARG A 9 -3.563 5.246 15.742 1.00 0.00 C ATOM 159 CD ARG A 9 -4.707 6.068 15.174 1.00 0.00 C ATOM 160 NE ARG A 9 -5.392 5.366 14.086 1.00 0.00 N ATOM 161 CZ ARG A 9 -6.447 5.848 13.428 1.00 0.00 C ATOM 162 NH1 ARG A 9 -6.971 7.020 13.768 1.00 0.00 N ATOM 163 NH2 ARG A 9 -6.981 5.155 12.430 1.00 0.00 N ATOM 0 H ARG A 9 -0.758 5.713 16.081 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.842 3.102 15.680 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.178 5.730 14.188 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.131 4.292 13.879 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.960 4.358 16.234 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.039 5.825 16.503 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.420 6.295 15.966 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.324 7.020 14.808 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.039 4.449 13.814 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.566 7.556 14.536 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.778 7.384 13.261 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.584 4.253 12.166 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.788 5.524 11.927 1.00 0.00 H new ATOM 177 N ALA A 10 0.185 4.376 13.405 1.00 0.00 N ATOM 178 CA ALA A 10 1.001 4.097 12.228 1.00 0.00 C ATOM 179 C ALA A 10 2.247 3.292 12.574 1.00 0.00 C ATOM 180 O ALA A 10 3.056 3.008 11.701 1.00 0.00 O ATOM 181 CB ALA A 10 1.389 5.395 11.538 1.00 0.00 C ATOM 0 H ALA A 10 0.286 5.327 13.760 1.00 0.00 H new ATOM 0 HA ALA A 10 0.399 3.492 11.549 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.998 5.173 10.661 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.489 5.926 11.230 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.959 6.017 12.228 1.00 0.00 H new ATOM 187 N SER A 11 2.399 2.932 13.847 1.00 0.00 N ATOM 188 CA SER A 11 3.576 2.199 14.318 1.00 0.00 C ATOM 189 C SER A 11 3.813 0.911 13.526 1.00 0.00 C ATOM 190 O SER A 11 4.930 0.402 13.482 1.00 0.00 O ATOM 191 CB SER A 11 3.431 1.871 15.804 1.00 0.00 C ATOM 192 OG SER A 11 2.238 1.146 16.052 1.00 0.00 O ATOM 0 H SER A 11 1.717 3.137 14.577 1.00 0.00 H new ATOM 0 HA SER A 11 4.440 2.845 14.163 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.290 1.289 16.137 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.427 2.793 16.385 1.00 0.00 H new ATOM 0 HG SER A 11 1.485 1.769 16.121 1.00 0.00 H new ATOM 198 N PHE A 12 2.766 0.397 12.887 1.00 0.00 N ATOM 199 CA PHE A 12 2.874 -0.835 12.115 1.00 0.00 C ATOM 200 C PHE A 12 3.403 -0.555 10.707 1.00 0.00 C ATOM 201 O PHE A 12 3.333 -1.410 9.833 1.00 0.00 O ATOM 202 CB PHE A 12 1.512 -1.545 12.036 1.00 0.00 C ATOM 203 CG PHE A 12 0.522 -0.909 11.093 1.00 0.00 C ATOM 204 CD1 PHE A 12 0.135 -1.565 9.933 1.00 0.00 C ATOM 205 CD2 PHE A 12 -0.021 0.336 11.363 1.00 0.00 C ATOM 206 CE1 PHE A 12 -0.773 -0.991 9.065 1.00 0.00 C ATOM 207 CE2 PHE A 12 -0.928 0.915 10.497 1.00 0.00 C ATOM 208 CZ PHE A 12 -1.305 0.251 9.347 1.00 0.00 C ATOM 0 H PHE A 12 1.835 0.814 12.889 1.00 0.00 H new ATOM 0 HA PHE A 12 3.582 -1.488 12.625 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.674 -2.578 11.728 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.075 -1.574 13.034 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.549 -2.536 9.706 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.268 0.861 12.262 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.066 -1.513 8.166 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.342 1.887 10.720 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.015 0.702 8.669 1.00 0.00 H new ATOM 218 N PHE A 13 3.943 0.645 10.504 1.00 0.00 N ATOM 219 CA PHE A 13 4.425 1.073 9.191 1.00 0.00 C ATOM 220 C PHE A 13 5.497 0.134 8.640 1.00 0.00 C ATOM 221 O PHE A 13 5.597 -0.066 7.429 1.00 0.00 O ATOM 222 CB PHE A 13 4.959 2.514 9.251 1.00 0.00 C ATOM 223 CG PHE A 13 6.150 2.710 10.157 1.00 0.00 C ATOM 224 CD1 PHE A 13 5.978 3.074 11.482 1.00 0.00 C ATOM 225 CD2 PHE A 13 7.440 2.536 9.679 1.00 0.00 C ATOM 226 CE1 PHE A 13 7.066 3.260 12.313 1.00 0.00 C ATOM 227 CE2 PHE A 13 8.531 2.719 10.506 1.00 0.00 C ATOM 228 CZ PHE A 13 8.343 3.081 11.825 1.00 0.00 C ATOM 0 H PHE A 13 4.059 1.344 11.238 1.00 0.00 H new ATOM 0 HA PHE A 13 3.575 1.038 8.510 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.231 2.828 8.243 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.155 3.171 9.583 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.980 3.214 11.871 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.593 2.254 8.648 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.916 3.545 13.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.530 2.579 10.121 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.195 3.224 12.473 1.00 0.00 H new ATOM 238 N LYS A 14 6.279 -0.456 9.527 1.00 0.00 N ATOM 239 CA LYS A 14 7.362 -1.336 9.111 1.00 0.00 C ATOM 240 C LYS A 14 6.839 -2.757 8.929 1.00 0.00 C ATOM 241 O LYS A 14 7.460 -3.583 8.263 1.00 0.00 O ATOM 242 CB LYS A 14 8.499 -1.303 10.138 1.00 0.00 C ATOM 243 CG LYS A 14 9.792 -1.939 9.651 1.00 0.00 C ATOM 244 CD LYS A 14 10.375 -1.190 8.463 1.00 0.00 C ATOM 245 CE LYS A 14 11.730 -1.752 8.063 1.00 0.00 C ATOM 246 NZ LYS A 14 12.728 -1.630 9.159 1.00 0.00 N ATOM 0 H LYS A 14 6.187 -0.344 10.537 1.00 0.00 H new ATOM 0 HA LYS A 14 7.755 -0.987 8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.697 -0.267 10.412 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.172 -1.816 11.043 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.518 -1.954 10.463 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.605 -2.976 9.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.689 -1.254 7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.477 -0.134 8.711 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.621 -2.801 7.787 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.094 -1.227 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.687 -1.732 8.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.635 -0.698 9.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.561 -2.375 9.865 1.00 0.00 H new ATOM 260 N GLU A 15 5.687 -3.033 9.524 1.00 0.00 N ATOM 261 CA GLU A 15 5.028 -4.321 9.356 1.00 0.00 C ATOM 262 C GLU A 15 4.099 -4.256 8.150 1.00 0.00 C ATOM 263 O GLU A 15 3.651 -5.277 7.627 1.00 0.00 O ATOM 264 CB GLU A 15 4.228 -4.681 10.609 1.00 0.00 C ATOM 265 CG GLU A 15 3.870 -6.155 10.702 1.00 0.00 C ATOM 266 CD GLU A 15 5.081 -7.024 10.968 1.00 0.00 C ATOM 267 OE1 GLU A 15 5.604 -7.641 10.017 1.00 0.00 O ATOM 268 OE2 GLU A 15 5.518 -7.092 12.136 1.00 0.00 O ATOM 0 H GLU A 15 5.188 -2.381 10.129 1.00 0.00 H new ATOM 0 HA GLU A 15 5.784 -5.090 9.197 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.804 -4.400 11.491 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.311 -4.092 10.626 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.140 -6.300 11.498 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.396 -6.471 9.773 1.00 0.00 H new ATOM 275 N ALA A 16 3.819 -3.034 7.721 1.00 0.00 N ATOM 276 CA ALA A 16 2.978 -2.785 6.565 1.00 0.00 C ATOM 277 C ALA A 16 3.819 -2.704 5.299 1.00 0.00 C ATOM 278 O ALA A 16 3.350 -2.251 4.255 1.00 0.00 O ATOM 279 CB ALA A 16 2.180 -1.504 6.757 1.00 0.00 C ATOM 0 H ALA A 16 4.171 -2.187 8.167 1.00 0.00 H new ATOM 0 HA ALA A 16 2.280 -3.616 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.554 -1.331 5.882 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.550 -1.597 7.641 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.864 -0.665 6.886 1.00 0.00 H new ATOM 285 N ALA A 17 5.068 -3.153 5.400 1.00 0.00 N ATOM 286 CA ALA A 17 5.978 -3.153 4.261 1.00 0.00 C ATOM 287 C ALA A 17 5.491 -4.120 3.190 1.00 0.00 C ATOM 288 O ALA A 17 5.911 -4.053 2.034 1.00 0.00 O ATOM 289 CB ALA A 17 7.389 -3.504 4.708 1.00 0.00 C ATOM 0 H ALA A 17 5.472 -3.522 6.261 1.00 0.00 H new ATOM 0 HA ALA A 17 5.997 -2.152 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.056 -3.500 3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.733 -2.770 5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.391 -4.495 5.163 1.00 0.00 H new ATOM 295 N ALA A 18 4.569 -4.998 3.583 1.00 0.00 N ATOM 296 CA ALA A 18 3.935 -5.939 2.667 1.00 0.00 C ATOM 297 C ALA A 18 3.055 -5.215 1.648 1.00 0.00 C ATOM 298 O ALA A 18 2.451 -5.841 0.776 1.00 0.00 O ATOM 299 CB ALA A 18 3.115 -6.956 3.446 1.00 0.00 C ATOM 0 H ALA A 18 4.242 -5.075 4.546 1.00 0.00 H new ATOM 0 HA ALA A 18 4.721 -6.459 2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.646 -7.654 2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.766 -7.504 4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.344 -6.440 4.018 1.00 0.00 H new ATOM 305 N LYS A 19 2.992 -3.891 1.757 1.00 0.00 N ATOM 306 CA LYS A 19 2.259 -3.069 0.805 1.00 0.00 C ATOM 307 C LYS A 19 3.015 -3.003 -0.525 1.00 0.00 C ATOM 308 O LYS A 19 2.577 -2.359 -1.479 1.00 0.00 O ATOM 309 CB LYS A 19 2.053 -1.662 1.369 1.00 0.00 C ATOM 310 CG LYS A 19 1.023 -0.838 0.608 1.00 0.00 C ATOM 311 CD LYS A 19 0.931 0.597 1.119 1.00 0.00 C ATOM 312 CE LYS A 19 0.271 0.699 2.492 1.00 0.00 C ATOM 313 NZ LYS A 19 1.184 0.317 3.604 1.00 0.00 N ATOM 0 H LYS A 19 3.445 -3.363 2.503 1.00 0.00 H new ATOM 0 HA LYS A 19 1.282 -3.520 0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.743 -1.740 2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.006 -1.134 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.281 -0.828 -0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.046 -1.314 0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.933 1.024 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.366 1.196 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.075 1.721 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.609 0.057 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.934 -0.632 3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.166 0.314 3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.090 1.002 4.381 1.00 0.00 H new ATOM 327 N GLU A 20 4.156 -3.682 -0.582 1.00 0.00 N ATOM 328 CA GLU A 20 4.914 -3.815 -1.819 1.00 0.00 C ATOM 329 C GLU A 20 4.138 -4.670 -2.819 1.00 0.00 C ATOM 330 O GLU A 20 4.521 -4.800 -3.981 1.00 0.00 O ATOM 331 CB GLU A 20 6.288 -4.431 -1.541 1.00 0.00 C ATOM 332 CG GLU A 20 6.227 -5.791 -0.865 1.00 0.00 C ATOM 333 CD GLU A 20 7.599 -6.393 -0.665 1.00 0.00 C ATOM 334 OE1 GLU A 20 8.123 -7.011 -1.612 1.00 0.00 O ATOM 335 OE2 GLU A 20 8.167 -6.245 0.441 1.00 0.00 O ATOM 0 H GLU A 20 4.577 -4.151 0.220 1.00 0.00 H new ATOM 0 HA GLU A 20 5.063 -2.824 -2.247 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.829 -4.528 -2.482 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.861 -3.749 -0.913 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.731 -5.693 0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.620 -6.467 -1.467 1.00 0.00 H new ATOM 342 N ALA A 21 3.031 -5.241 -2.349 1.00 0.00 N ATOM 343 CA ALA A 21 2.115 -5.983 -3.202 1.00 0.00 C ATOM 344 C ALA A 21 1.397 -5.047 -4.173 1.00 0.00 C ATOM 345 O ALA A 21 0.634 -5.493 -5.026 1.00 0.00 O ATOM 346 CB ALA A 21 1.106 -6.740 -2.355 1.00 0.00 C ATOM 0 H ALA A 21 2.748 -5.201 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 21 2.694 -6.699 -3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.426 -7.291 -3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.630 -7.438 -1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.537 -6.034 -1.750 1.00 0.00 H new ATOM 352 N ALA A 22 1.654 -3.748 -4.038 1.00 0.00 N ATOM 353 CA ALA A 22 1.079 -2.742 -4.923 1.00 0.00 C ATOM 354 C ALA A 22 1.442 -3.015 -6.377 1.00 0.00 C ATOM 355 O ALA A 22 0.705 -2.639 -7.285 1.00 0.00 O ATOM 356 CB ALA A 22 1.544 -1.353 -4.515 1.00 0.00 C ATOM 0 H ALA A 22 2.264 -3.366 -3.315 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.006 -2.793 -4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.107 -0.612 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.228 -1.149 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.631 -1.301 -4.576 1.00 0.00 H new ATOM 362 N ALA A 23 2.567 -3.695 -6.587 1.00 0.00 N ATOM 363 CA ALA A 23 3.028 -4.043 -7.926 1.00 0.00 C ATOM 364 C ALA A 23 2.050 -4.982 -8.638 1.00 0.00 C ATOM 365 O ALA A 23 2.131 -5.171 -9.851 1.00 0.00 O ATOM 366 CB ALA A 23 4.409 -4.674 -7.856 1.00 0.00 C ATOM 0 H ALA A 23 3.180 -4.018 -5.838 1.00 0.00 H new ATOM 0 HA ALA A 23 3.082 -3.123 -8.508 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.743 -4.930 -8.861 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.109 -3.968 -7.409 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.366 -5.577 -7.247 1.00 0.00 H new ATOM 372 N LYS A 24 1.138 -5.577 -7.882 1.00 0.00 N ATOM 373 CA LYS A 24 0.103 -6.426 -8.458 1.00 0.00 C ATOM 374 C LYS A 24 -1.269 -6.045 -7.917 1.00 0.00 C ATOM 375 O LYS A 24 -2.262 -6.721 -8.183 1.00 0.00 O ATOM 376 CB LYS A 24 0.389 -7.900 -8.165 1.00 0.00 C ATOM 377 CG LYS A 24 0.616 -8.198 -6.692 1.00 0.00 C ATOM 378 CD LYS A 24 0.627 -9.692 -6.426 1.00 0.00 C ATOM 379 CE LYS A 24 1.008 -10.005 -4.987 1.00 0.00 C ATOM 380 NZ LYS A 24 2.416 -9.631 -4.692 1.00 0.00 N ATOM 0 H LYS A 24 1.093 -5.488 -6.867 1.00 0.00 H new ATOM 0 HA LYS A 24 0.107 -6.276 -9.538 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.447 -8.501 -8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.269 -8.209 -8.729 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.563 -7.763 -6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.168 -7.727 -6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.358 -10.107 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.331 -10.177 -7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.341 -9.470 -4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.868 -11.069 -4.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.910 -10.443 -4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.894 -9.354 -5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.431 -8.833 -4.025 1.00 0.00 H new ATOM 394 N GLY A 25 -1.319 -4.958 -7.161 1.00 0.00 N ATOM 395 CA GLY A 25 -2.562 -4.538 -6.555 1.00 0.00 C ATOM 396 C GLY A 25 -2.557 -4.733 -5.054 1.00 0.00 C ATOM 397 O GLY A 25 -2.694 -5.857 -4.565 1.00 0.00 O ATOM 0 H GLY A 25 -0.519 -4.360 -6.957 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.739 -3.487 -6.783 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.386 -5.102 -6.991 1.00 0.00 H new ATOM 401 N PHE A 26 -2.385 -3.645 -4.319 1.00 0.00 N ATOM 402 CA PHE A 26 -2.367 -3.708 -2.861 1.00 0.00 C ATOM 403 C PHE A 26 -3.752 -3.426 -2.304 1.00 0.00 C ATOM 404 O PHE A 26 -3.993 -3.541 -1.102 1.00 0.00 O ATOM 405 CB PHE A 26 -1.357 -2.708 -2.278 1.00 0.00 C ATOM 406 CG PHE A 26 -1.798 -1.268 -2.362 1.00 0.00 C ATOM 407 CD1 PHE A 26 -1.748 -0.577 -3.562 1.00 0.00 C ATOM 408 CD2 PHE A 26 -2.266 -0.610 -1.235 1.00 0.00 C ATOM 409 CE1 PHE A 26 -2.156 0.740 -3.636 1.00 0.00 C ATOM 410 CE2 PHE A 26 -2.674 0.707 -1.304 1.00 0.00 C ATOM 411 CZ PHE A 26 -2.619 1.383 -2.506 1.00 0.00 C ATOM 0 H PHE A 26 -2.256 -2.709 -4.704 1.00 0.00 H new ATOM 0 HA PHE A 26 -2.062 -4.714 -2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.174 -2.960 -1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.408 -2.818 -2.804 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.386 -1.074 -4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.312 -1.134 -0.292 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.113 1.267 -4.578 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.036 1.208 -0.418 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.938 2.413 -2.562 1.00 0.00 H new ATOM 421 N ALA A 27 -4.659 -3.065 -3.190 1.00 0.00 N ATOM 422 CA ALA A 27 -6.011 -2.697 -2.801 1.00 0.00 C ATOM 423 C ALA A 27 -6.886 -3.931 -2.609 1.00 0.00 C ATOM 424 O ALA A 27 -7.925 -4.078 -3.251 1.00 0.00 O ATOM 425 CB ALA A 27 -6.623 -1.761 -3.832 1.00 0.00 C ATOM 0 H ALA A 27 -4.484 -3.018 -4.194 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.957 -2.176 -1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.635 -1.495 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.018 -0.858 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.656 -2.259 -4.801 1.00 0.00 H new ATOM 431 N TRP A 28 -6.458 -4.817 -1.719 1.00 0.00 N ATOM 432 CA TRP A 28 -7.249 -5.986 -1.376 1.00 0.00 C ATOM 433 C TRP A 28 -8.278 -5.613 -0.320 1.00 0.00 C ATOM 434 O TRP A 28 -9.092 -6.428 0.106 1.00 0.00 O ATOM 435 CB TRP A 28 -6.353 -7.124 -0.884 1.00 0.00 C ATOM 436 CG TRP A 28 -5.696 -6.877 0.439 1.00 0.00 C ATOM 437 CD1 TRP A 28 -4.637 -6.055 0.699 1.00 0.00 C ATOM 438 CD2 TRP A 28 -6.047 -7.485 1.687 1.00 0.00 C ATOM 439 NE1 TRP A 28 -4.323 -6.102 2.037 1.00 0.00 N ATOM 440 CE2 TRP A 28 -5.172 -6.977 2.661 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.025 -8.406 2.071 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -5.244 -7.361 3.998 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -7.094 -8.787 3.396 1.00 0.00 C ATOM 444 CH2 TRP A 28 -6.210 -8.266 4.346 1.00 0.00 C ATOM 0 H TRP A 28 -5.569 -4.747 -1.224 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.768 -6.336 -2.268 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.950 -8.033 -0.814 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.579 -7.307 -1.630 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.122 -5.456 -0.038 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.579 -5.572 2.491 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.714 -8.812 1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.562 -6.959 4.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.844 -9.500 3.704 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.291 -8.584 5.375 1.00 0.00 H new ATOM 455 N ASN A 29 -8.206 -4.367 0.115 1.00 0.00 N ATOM 456 CA ASN A 29 -9.207 -3.805 1.005 1.00 0.00 C ATOM 457 C ASN A 29 -10.371 -3.300 0.174 1.00 0.00 C ATOM 458 O ASN A 29 -10.174 -2.740 -0.904 1.00 0.00 O ATOM 459 CB ASN A 29 -8.647 -2.638 1.839 1.00 0.00 C ATOM 460 CG ASN A 29 -7.580 -3.038 2.852 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.854 -4.111 2.584 1.00 0.00 O flip ATOM 462 ND2 ASN A 29 -7.413 -2.377 3.875 1.00 0.00 N flip ATOM 0 H ASN A 29 -7.458 -3.721 -0.136 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.524 -4.588 1.694 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.227 -1.894 1.163 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.471 -2.159 2.368 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.990 -1.555 4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.697 -2.651 4.548 1.00 0.00 H new ATOM 469 N VAL A 30 -11.575 -3.492 0.668 1.00 0.00 N ATOM 470 CA VAL A 30 -12.749 -2.992 -0.011 1.00 0.00 C ATOM 471 C VAL A 30 -13.008 -1.575 0.455 1.00 0.00 C ATOM 472 O VAL A 30 -13.588 -1.360 1.520 1.00 0.00 O ATOM 473 CB VAL A 30 -13.994 -3.849 0.287 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.167 -3.417 -0.578 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.694 -5.328 0.104 1.00 0.00 C ATOM 0 H VAL A 30 -11.766 -3.991 1.537 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.564 -3.029 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.270 -3.693 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -16.035 -4.036 -0.350 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.403 -2.372 -0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.905 -3.532 -1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.590 -5.910 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.382 -5.511 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.895 -5.624 0.784 1.00 0.00 H new ATOM 485 N CYS A 31 -12.554 -0.619 -0.331 1.00 0.00 N ATOM 486 CA CYS A 31 -12.701 0.780 0.017 1.00 0.00 C ATOM 487 C CYS A 31 -13.739 1.463 -0.853 1.00 0.00 C ATOM 488 O CYS A 31 -13.667 1.427 -2.085 1.00 0.00 O ATOM 489 CB CYS A 31 -11.359 1.503 -0.081 1.00 0.00 C ATOM 490 SG CYS A 31 -10.448 1.185 -1.612 1.00 0.00 S ATOM 0 H CYS A 31 -12.079 -0.787 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.049 0.829 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.531 2.576 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.738 1.207 0.765 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.328 1.845 -1.596 1.00 0.00 H new ATOM 496 N VAL A 32 -14.711 2.067 -0.196 1.00 0.00 N ATOM 497 CA VAL A 32 -15.748 2.836 -0.866 1.00 0.00 C ATOM 498 C VAL A 32 -16.079 4.065 -0.056 1.00 0.00 C ATOM 499 O VAL A 32 -15.897 4.082 1.157 1.00 0.00 O ATOM 500 CB VAL A 32 -17.044 2.028 -1.089 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.919 1.160 -2.325 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.383 1.186 0.133 1.00 0.00 C ATOM 0 H VAL A 32 -14.806 2.039 0.819 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.351 3.108 -1.844 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.862 2.732 -1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.841 0.596 -2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.740 1.791 -3.196 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.086 0.468 -2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.301 0.628 -0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.569 0.489 0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.523 1.837 0.996 1.00 0.00 H new ATOM 512 N TYR A 33 -16.557 5.094 -0.719 1.00 0.00 N ATOM 513 CA TYR A 33 -16.895 6.322 -0.024 1.00 0.00 C ATOM 514 C TYR A 33 -18.284 6.216 0.570 1.00 0.00 C ATOM 515 O TYR A 33 -19.289 6.504 -0.083 1.00 0.00 O ATOM 516 CB TYR A 33 -16.764 7.537 -0.938 1.00 0.00 C ATOM 517 CG TYR A 33 -15.321 7.862 -1.263 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.678 8.930 -0.651 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.594 7.090 -2.161 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.357 9.220 -0.926 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.274 7.375 -2.442 1.00 0.00 C ATOM 522 CZ TYR A 33 -12.661 8.441 -1.822 1.00 0.00 C ATOM 523 OH TYR A 33 -11.346 8.727 -2.098 1.00 0.00 O ATOM 0 H TYR A 33 -16.720 5.109 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.184 6.465 0.790 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.309 7.352 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.229 8.399 -0.460 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -15.221 9.544 0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -15.071 6.252 -2.648 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.872 10.054 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.724 6.766 -3.144 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.001 8.082 -2.750 1.00 0.00 H new ATOM 533 N ARG A 34 -18.318 5.783 1.817 1.00 0.00 N ATOM 534 CA ARG A 34 -19.555 5.560 2.531 1.00 0.00 C ATOM 535 C ARG A 34 -19.803 6.738 3.451 1.00 0.00 C ATOM 536 O ARG A 34 -19.154 6.865 4.490 1.00 0.00 O ATOM 537 CB ARG A 34 -19.481 4.250 3.327 1.00 0.00 C ATOM 538 CG ARG A 34 -20.766 3.902 4.055 1.00 0.00 C ATOM 539 CD ARG A 34 -20.665 2.570 4.780 1.00 0.00 C ATOM 540 NE ARG A 34 -19.792 2.641 5.951 1.00 0.00 N ATOM 541 CZ ARG A 34 -19.740 1.701 6.895 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.491 0.610 6.789 1.00 0.00 N ATOM 543 NH2 ARG A 34 -18.937 1.853 7.942 1.00 0.00 N ATOM 0 H ARG A 34 -17.482 5.576 2.363 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.381 5.473 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.228 3.436 2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.671 4.322 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -21.001 4.688 4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.589 3.865 3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -21.660 2.251 5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.287 1.813 4.093 1.00 0.00 H new ATOM 0 HE ARG A 34 -19.188 3.457 6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -21.108 0.491 5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.451 -0.109 7.511 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -18.359 2.690 8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -18.898 1.133 8.664 1.00 0.00 H new ATOM 557 N ASN A 35 -20.718 7.610 3.037 1.00 0.00 N ATOM 558 CA ASN A 35 -20.997 8.854 3.750 1.00 0.00 C ATOM 559 C ASN A 35 -19.800 9.802 3.614 1.00 0.00 C ATOM 560 O ASN A 35 -19.382 10.458 4.564 1.00 0.00 O ATOM 561 CB ASN A 35 -21.339 8.572 5.225 1.00 0.00 C ATOM 562 CG ASN A 35 -21.893 9.779 5.963 1.00 0.00 C ATOM 563 OD1 ASN A 35 -23.092 10.048 5.921 1.00 0.00 O ATOM 564 ND2 ASN A 35 -21.029 10.497 6.661 1.00 0.00 N ATOM 0 H ASN A 35 -21.286 7.475 2.200 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.868 9.338 3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.067 7.762 5.272 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.442 8.224 5.737 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.350 11.308 7.191 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.042 10.240 6.670 1.00 0.00 H new ATOM 571 N GLY A 36 -19.217 9.833 2.420 1.00 0.00 N ATOM 572 CA GLY A 36 -18.169 10.793 2.131 1.00 0.00 C ATOM 573 C GLY A 36 -16.790 10.324 2.542 1.00 0.00 C ATOM 574 O GLY A 36 -15.785 10.828 2.034 1.00 0.00 O ATOM 0 H GLY A 36 -19.452 9.210 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.168 11.007 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.393 11.729 2.643 1.00 0.00 H new ATOM 578 N VAL A 37 -16.730 9.364 3.451 1.00 0.00 N ATOM 579 CA VAL A 37 -15.454 8.846 3.917 1.00 0.00 C ATOM 580 C VAL A 37 -15.177 7.495 3.286 1.00 0.00 C ATOM 581 O VAL A 37 -16.081 6.680 3.101 1.00 0.00 O ATOM 582 CB VAL A 37 -15.401 8.746 5.460 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.489 7.829 5.994 1.00 0.00 C ATOM 584 CG2 VAL A 37 -14.030 8.284 5.935 1.00 0.00 C ATOM 0 H VAL A 37 -17.547 8.929 3.880 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.679 9.549 3.611 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.579 9.746 5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.423 7.781 7.081 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.466 8.217 5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.359 6.830 5.578 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -14.023 8.223 7.023 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.811 7.302 5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.272 8.996 5.607 1.00 0.00 H new ATOM 594 N ARG A 38 -13.928 7.280 2.935 1.00 0.00 N ATOM 595 CA ARG A 38 -13.529 6.069 2.254 1.00 0.00 C ATOM 596 C ARG A 38 -13.371 4.932 3.253 1.00 0.00 C ATOM 597 O ARG A 38 -12.339 4.798 3.912 1.00 0.00 O ATOM 598 CB ARG A 38 -12.236 6.310 1.486 1.00 0.00 C ATOM 599 CG ARG A 38 -11.788 5.121 0.655 1.00 0.00 C ATOM 600 CD ARG A 38 -10.523 5.430 -0.126 1.00 0.00 C ATOM 601 NE ARG A 38 -9.372 5.642 0.751 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.113 5.372 0.410 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.835 4.870 -0.789 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.133 5.603 1.273 1.00 0.00 N ATOM 0 H ARG A 38 -13.166 7.934 3.112 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.303 5.784 1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.368 7.171 0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.447 6.566 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.614 4.265 1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.583 4.839 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.310 4.609 -0.810 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.682 6.319 -0.736 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.544 6.020 1.682 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.588 4.690 -1.453 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.869 4.665 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.345 5.986 2.194 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.168 5.397 1.015 1.00 0.00 H new ATOM 618 N VAL A 39 -14.415 4.132 3.366 1.00 0.00 N ATOM 619 CA VAL A 39 -14.447 3.020 4.295 1.00 0.00 C ATOM 620 C VAL A 39 -13.821 1.783 3.654 1.00 0.00 C ATOM 621 O VAL A 39 -14.115 1.451 2.506 1.00 0.00 O ATOM 622 CB VAL A 39 -15.898 2.732 4.749 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.739 2.214 3.603 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.938 1.768 5.922 1.00 0.00 C ATOM 0 H VAL A 39 -15.266 4.236 2.814 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.865 3.283 5.178 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.323 3.679 5.082 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.753 2.021 3.954 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.766 2.957 2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.305 1.290 3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.974 1.591 6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.475 0.824 5.633 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.394 2.196 6.764 1.00 0.00 H new ATOM 634 N CYS A 40 -12.934 1.128 4.381 1.00 0.00 N ATOM 635 CA CYS A 40 -12.231 -0.028 3.858 1.00 0.00 C ATOM 636 C CYS A 40 -12.367 -1.219 4.792 1.00 0.00 C ATOM 637 O CYS A 40 -12.295 -1.075 6.011 1.00 0.00 O ATOM 638 CB CYS A 40 -10.754 0.304 3.647 1.00 0.00 C ATOM 639 SG CYS A 40 -9.931 0.961 5.116 1.00 0.00 S ATOM 0 H CYS A 40 -12.683 1.378 5.338 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.680 -0.292 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.232 -0.597 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.667 1.030 2.839 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.455 0.431 6.181 1.00 0.00 H new ATOM 645 N HIS A 41 -12.583 -2.389 4.215 1.00 0.00 N ATOM 646 CA HIS A 41 -12.632 -3.624 4.984 1.00 0.00 C ATOM 647 C HIS A 41 -11.962 -4.746 4.219 1.00 0.00 C ATOM 648 O HIS A 41 -11.910 -4.730 2.992 1.00 0.00 O ATOM 649 CB HIS A 41 -14.069 -4.018 5.349 1.00 0.00 C ATOM 650 CG HIS A 41 -15.047 -4.006 4.210 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.547 -5.157 3.640 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.639 -2.978 3.553 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.402 -4.840 2.687 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.477 -3.524 2.615 1.00 0.00 N ATOM 0 H HIS A 41 -12.728 -2.511 3.213 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.093 -3.449 5.915 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.055 -5.018 5.783 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.429 -3.339 6.122 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.480 -1.925 3.735 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.948 -5.539 2.070 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -17.063 -2.998 1.967 1.00 0.00 H new ATOM 663 N ARG A 42 -11.451 -5.709 4.960 1.00 0.00 N ATOM 664 CA ARG A 42 -10.712 -6.822 4.378 1.00 0.00 C ATOM 665 C ARG A 42 -11.648 -7.786 3.659 1.00 0.00 C ATOM 666 O ARG A 42 -12.776 -8.020 4.098 1.00 0.00 O ATOM 667 CB ARG A 42 -9.921 -7.557 5.467 1.00 0.00 C ATOM 668 CG ARG A 42 -10.780 -8.115 6.590 1.00 0.00 C ATOM 669 CD ARG A 42 -9.924 -8.705 7.698 1.00 0.00 C ATOM 670 NE ARG A 42 -10.732 -9.206 8.808 1.00 0.00 N ATOM 671 CZ ARG A 42 -10.317 -9.241 10.074 1.00 0.00 C ATOM 672 NH1 ARG A 42 -9.104 -8.803 10.393 1.00 0.00 N ATOM 673 NH2 ARG A 42 -11.118 -9.711 11.023 1.00 0.00 N ATOM 0 H ARG A 42 -11.533 -5.747 5.976 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.014 -6.421 3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.366 -8.375 5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.187 -6.873 5.892 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -11.410 -7.324 6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.446 -8.882 6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.319 -9.517 7.295 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.234 -7.946 8.066 1.00 0.00 H new ATOM 0 HE ARG A 42 -11.670 -9.550 8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.486 -8.438 9.668 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.790 -8.832 11.363 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -12.051 -10.045 10.783 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.800 -9.738 11.992 1.00 0.00 H new ATOM 687 N ARG A 43 -11.176 -8.323 2.540 1.00 0.00 N ATOM 688 CA ARG A 43 -11.940 -9.278 1.755 1.00 0.00 C ATOM 689 C ARG A 43 -11.923 -10.644 2.415 1.00 0.00 C ATOM 690 O ARG A 43 -11.147 -10.890 3.339 1.00 0.00 O ATOM 691 CB ARG A 43 -11.357 -9.395 0.345 1.00 0.00 C ATOM 692 CG ARG A 43 -11.532 -8.151 -0.504 1.00 0.00 C ATOM 693 CD ARG A 43 -10.875 -8.310 -1.866 1.00 0.00 C ATOM 694 NE ARG A 43 -11.392 -9.467 -2.592 1.00 0.00 N ATOM 695 CZ ARG A 43 -11.200 -9.680 -3.892 1.00 0.00 C ATOM 696 NH1 ARG A 43 -10.496 -8.817 -4.615 1.00 0.00 N ATOM 697 NH2 ARG A 43 -11.710 -10.761 -4.467 1.00 0.00 N ATOM 0 H ARG A 43 -10.256 -8.108 2.155 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.968 -8.920 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.294 -9.623 0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.828 -10.237 -0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -12.594 -7.944 -0.633 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -11.100 -7.293 0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -11.041 -7.408 -2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.797 -8.414 -1.739 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.934 -10.155 -2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.100 -7.987 -4.175 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.351 -8.984 -5.611 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.248 -11.427 -3.913 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.564 -10.926 -5.463 1.00 0.00 H new ATOM 711 N ALA A 44 -12.784 -11.523 1.938 1.00 0.00 N ATOM 712 CA ALA A 44 -12.833 -12.892 2.423 1.00 0.00 C ATOM 713 C ALA A 44 -11.717 -13.717 1.788 1.00 0.00 C ATOM 714 O ALA A 44 -11.930 -14.404 0.788 1.00 0.00 O ATOM 715 CB ALA A 44 -14.195 -13.505 2.130 1.00 0.00 C ATOM 0 H ALA A 44 -13.465 -11.312 1.209 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.684 -12.891 3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.219 -14.531 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.971 -12.923 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -14.372 -13.501 1.054 1.00 0.00 H new ATOM 721 N ASN A 45 -10.527 -13.612 2.364 1.00 0.00 N ATOM 722 CA ASN A 45 -9.345 -14.304 1.855 1.00 0.00 C ATOM 723 C ASN A 45 -9.414 -15.788 2.177 1.00 0.00 C ATOM 724 O ASN A 45 -9.721 -16.586 1.267 1.00 0.00 O ATOM 725 CB ASN A 45 -8.066 -13.714 2.463 1.00 0.00 C ATOM 726 CG ASN A 45 -7.777 -12.295 2.007 1.00 0.00 C ATOM 727 OD1 ASN A 45 -8.681 -11.530 1.677 1.00 0.00 O ATOM 728 ND2 ASN A 45 -6.506 -11.927 2.005 1.00 0.00 N ATOM 729 OXT ASN A 45 -9.165 -16.151 3.345 1.00 0.00 O ATOM 0 H ASN A 45 -10.351 -13.047 3.195 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.322 -14.170 0.773 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.150 -13.728 3.550 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.221 -14.351 2.200 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.249 -10.981 1.723 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.783 -12.589 2.285 1.00 0.00 H new TER 736 ASN A 45