USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 7 LYS NZ :NH3+ 160:sc= -0.0778 (180deg=-0.419) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.137 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.586 X(o=-0.59,f=-0.73) USER MOD Single : A 40 CYS SG : rot 35:sc=0.000655 USER MOD Single : A 41 HIS : no HD1:sc= -1.75 X(o=-1.8,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 10.737 -1.558 10.199 1.00 0.00 N ATOM 61 CA GLY A 4 10.707 -0.112 10.221 1.00 0.00 C ATOM 62 C GLY A 4 9.361 0.446 10.628 1.00 0.00 C ATOM 63 O GLY A 4 9.121 1.638 10.476 1.00 0.00 O ATOM 0 HA2 GLY A 4 11.468 0.251 10.911 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.967 0.266 9.232 1.00 0.00 H new ATOM 67 N ARG A 5 8.494 -0.414 11.158 1.00 0.00 N ATOM 68 CA ARG A 5 7.150 -0.023 11.587 1.00 0.00 C ATOM 69 C ARG A 5 7.170 1.259 12.422 1.00 0.00 C ATOM 70 O ARG A 5 6.561 2.263 12.061 1.00 0.00 O ATOM 71 CB ARG A 5 6.523 -1.151 12.408 1.00 0.00 C ATOM 72 CG ARG A 5 5.085 -0.891 12.821 1.00 0.00 C ATOM 73 CD ARG A 5 4.640 -1.870 13.891 1.00 0.00 C ATOM 74 NE ARG A 5 4.880 -3.254 13.495 1.00 0.00 N ATOM 75 CZ ARG A 5 5.324 -4.201 14.318 1.00 0.00 C ATOM 76 NH1 ARG A 5 5.556 -3.925 15.596 1.00 0.00 N ATOM 77 NH2 ARG A 5 5.530 -5.428 13.863 1.00 0.00 N ATOM 0 H ARG A 5 8.702 -1.402 11.303 1.00 0.00 H new ATOM 0 HA ARG A 5 6.559 0.166 10.691 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.562 -2.073 11.828 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.124 -1.312 13.303 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.989 0.129 13.194 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.433 -0.976 11.952 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.172 -1.660 14.819 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.578 -1.729 14.093 1.00 0.00 H new ATOM 0 HE ARG A 5 4.696 -3.512 12.526 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.394 -2.983 15.952 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.896 -4.655 16.222 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.348 -5.646 12.883 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.870 -6.155 14.492 1.00 0.00 H new ATOM 91 N TRP A 6 7.888 1.214 13.535 1.00 0.00 N ATOM 92 CA TRP A 6 7.977 2.352 14.441 1.00 0.00 C ATOM 93 C TRP A 6 9.046 3.336 13.975 1.00 0.00 C ATOM 94 O TRP A 6 9.069 4.496 14.391 1.00 0.00 O ATOM 95 CB TRP A 6 8.281 1.862 15.862 1.00 0.00 C ATOM 96 CG TRP A 6 9.512 1.007 15.952 1.00 0.00 C ATOM 97 CD1 TRP A 6 10.781 1.424 16.230 1.00 0.00 C ATOM 98 CD2 TRP A 6 9.590 -0.411 15.758 1.00 0.00 C ATOM 99 NE1 TRP A 6 11.643 0.355 16.220 1.00 0.00 N ATOM 100 CE2 TRP A 6 10.936 -0.783 15.933 1.00 0.00 C ATOM 101 CE3 TRP A 6 8.653 -1.402 15.453 1.00 0.00 C ATOM 102 CZ2 TRP A 6 11.366 -2.102 15.816 1.00 0.00 C ATOM 103 CZ3 TRP A 6 9.082 -2.710 15.336 1.00 0.00 C ATOM 104 CH2 TRP A 6 10.428 -3.050 15.517 1.00 0.00 C ATOM 0 H TRP A 6 8.420 0.397 13.834 1.00 0.00 H new ATOM 0 HA TRP A 6 7.019 2.873 14.442 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.399 2.725 16.517 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.427 1.295 16.232 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.066 2.446 16.429 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.646 0.401 16.397 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.612 -1.150 15.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.404 -2.367 15.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.366 -3.484 15.101 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.731 -4.082 15.418 1.00 0.00 H new ATOM 115 N LYS A 7 9.912 2.869 13.086 1.00 0.00 N ATOM 116 CA LYS A 7 11.027 3.669 12.598 1.00 0.00 C ATOM 117 C LYS A 7 10.536 4.712 11.598 1.00 0.00 C ATOM 118 O LYS A 7 10.914 5.886 11.666 1.00 0.00 O ATOM 119 CB LYS A 7 12.068 2.760 11.945 1.00 0.00 C ATOM 120 CG LYS A 7 13.375 3.461 11.623 1.00 0.00 C ATOM 121 CD LYS A 7 14.346 2.526 10.925 1.00 0.00 C ATOM 122 CE LYS A 7 15.729 3.146 10.804 1.00 0.00 C ATOM 123 NZ LYS A 7 16.345 3.404 12.134 1.00 0.00 N ATOM 0 H LYS A 7 9.863 1.932 12.685 1.00 0.00 H new ATOM 0 HA LYS A 7 11.485 4.188 13.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.271 1.920 12.609 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.652 2.347 11.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.180 4.325 10.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.825 3.836 12.542 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.413 1.590 11.479 1.00 0.00 H new ATOM 0 HD3 LYS A 7 13.968 2.282 9.932 1.00 0.00 H new ATOM 0 HE2 LYS A 7 16.374 2.482 10.229 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.659 4.082 10.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.375 3.499 12.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 15.956 4.282 12.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.135 2.611 12.774 1.00 0.00 H new ATOM 137 N VAL A 8 9.669 4.285 10.686 1.00 0.00 N ATOM 138 CA VAL A 8 9.125 5.176 9.673 1.00 0.00 C ATOM 139 C VAL A 8 8.118 6.139 10.286 1.00 0.00 C ATOM 140 O VAL A 8 7.672 7.078 9.642 1.00 0.00 O ATOM 141 CB VAL A 8 8.456 4.403 8.516 1.00 0.00 C ATOM 142 CG1 VAL A 8 9.454 3.476 7.843 1.00 0.00 C ATOM 143 CG2 VAL A 8 7.239 3.628 9.004 1.00 0.00 C ATOM 0 H VAL A 8 9.329 3.325 10.629 1.00 0.00 H new ATOM 0 HA VAL A 8 9.966 5.737 9.265 1.00 0.00 H new ATOM 0 HB VAL A 8 8.114 5.130 7.779 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.963 2.941 7.031 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.282 4.061 7.443 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.834 2.760 8.572 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.789 3.094 8.168 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.545 2.914 9.768 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.511 4.321 9.426 1.00 0.00 H new ATOM 153 N ARG A 9 7.768 5.900 11.538 1.00 0.00 N ATOM 154 CA ARG A 9 6.869 6.788 12.254 1.00 0.00 C ATOM 155 C ARG A 9 7.657 7.689 13.196 1.00 0.00 C ATOM 156 O ARG A 9 7.085 8.482 13.942 1.00 0.00 O ATOM 157 CB ARG A 9 5.831 5.981 13.031 1.00 0.00 C ATOM 158 CG ARG A 9 4.887 5.202 12.131 1.00 0.00 C ATOM 159 CD ARG A 9 3.919 4.350 12.933 1.00 0.00 C ATOM 160 NE ARG A 9 2.961 3.661 12.073 1.00 0.00 N ATOM 161 CZ ARG A 9 2.073 2.769 12.512 1.00 0.00 C ATOM 162 NH1 ARG A 9 2.039 2.438 13.797 1.00 0.00 N ATOM 163 NH2 ARG A 9 1.225 2.206 11.660 1.00 0.00 N ATOM 0 H ARG A 9 8.093 5.099 12.079 1.00 0.00 H new ATOM 0 HA ARG A 9 6.348 7.414 11.530 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.343 5.287 13.698 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.250 6.656 13.659 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.327 5.896 11.504 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.465 4.564 11.463 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.477 3.617 13.516 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.383 4.980 13.643 1.00 0.00 H new ATOM 0 HE ARG A 9 2.972 3.875 11.076 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.693 2.867 14.452 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.358 1.755 14.130 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.254 2.456 10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.545 1.523 11.994 1.00 0.00 H new ATOM 177 N ALA A 10 8.976 7.557 13.156 1.00 0.00 N ATOM 178 CA ALA A 10 9.847 8.382 13.978 1.00 0.00 C ATOM 179 C ALA A 10 10.634 9.368 13.122 1.00 0.00 C ATOM 180 O ALA A 10 10.483 10.580 13.259 1.00 0.00 O ATOM 181 CB ALA A 10 10.797 7.508 14.780 1.00 0.00 C ATOM 0 H ALA A 10 9.465 6.886 12.563 1.00 0.00 H new ATOM 0 HA ALA A 10 9.223 8.952 14.667 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.443 8.138 15.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.223 6.844 15.426 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.407 6.914 14.099 1.00 0.00 H new ATOM 187 N SER A 11 11.451 8.844 12.219 1.00 0.00 N ATOM 188 CA SER A 11 12.301 9.688 11.389 1.00 0.00 C ATOM 189 C SER A 11 11.626 9.999 10.059 1.00 0.00 C ATOM 190 O SER A 11 11.780 11.087 9.507 1.00 0.00 O ATOM 191 CB SER A 11 13.638 8.994 11.148 1.00 0.00 C ATOM 192 OG SER A 11 14.213 8.586 12.376 1.00 0.00 O ATOM 0 H SER A 11 11.544 7.844 12.042 1.00 0.00 H new ATOM 0 HA SER A 11 12.471 10.629 11.912 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.494 8.128 10.502 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.317 9.670 10.628 1.00 0.00 H new ATOM 0 HG SER A 11 15.069 8.141 12.204 1.00 0.00 H new ATOM 198 N PHE A 12 10.853 9.047 9.567 1.00 0.00 N ATOM 199 CA PHE A 12 10.189 9.192 8.281 1.00 0.00 C ATOM 200 C PHE A 12 8.719 9.540 8.471 1.00 0.00 C ATOM 201 O PHE A 12 7.915 9.339 7.570 1.00 0.00 O ATOM 202 CB PHE A 12 10.314 7.908 7.454 1.00 0.00 C ATOM 203 CG PHE A 12 11.733 7.488 7.184 1.00 0.00 C ATOM 204 CD1 PHE A 12 12.403 7.948 6.062 1.00 0.00 C ATOM 205 CD2 PHE A 12 12.395 6.628 8.049 1.00 0.00 C ATOM 206 CE1 PHE A 12 13.707 7.561 5.808 1.00 0.00 C ATOM 207 CE2 PHE A 12 13.696 6.239 7.800 1.00 0.00 C ATOM 208 CZ PHE A 12 14.353 6.707 6.678 1.00 0.00 C ATOM 0 H PHE A 12 10.668 8.162 10.039 1.00 0.00 H new ATOM 0 HA PHE A 12 10.679 10.004 7.744 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.800 7.101 7.976 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.801 8.050 6.503 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.902 8.616 5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.886 6.259 8.927 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.218 7.927 4.930 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.200 5.570 8.481 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.371 6.405 6.482 1.00 0.00 H new ATOM 218 N PHE A 13 8.372 10.047 9.656 1.00 0.00 N ATOM 219 CA PHE A 13 6.974 10.324 10.007 1.00 0.00 C ATOM 220 C PHE A 13 6.306 11.222 8.969 1.00 0.00 C ATOM 221 O PHE A 13 5.109 11.105 8.711 1.00 0.00 O ATOM 222 CB PHE A 13 6.888 10.967 11.396 1.00 0.00 C ATOM 223 CG PHE A 13 5.481 11.144 11.901 1.00 0.00 C ATOM 224 CD1 PHE A 13 4.834 12.364 11.785 1.00 0.00 C ATOM 225 CD2 PHE A 13 4.806 10.087 12.492 1.00 0.00 C ATOM 226 CE1 PHE A 13 3.543 12.527 12.248 1.00 0.00 C ATOM 227 CE2 PHE A 13 3.515 10.244 12.957 1.00 0.00 C ATOM 228 CZ PHE A 13 2.882 11.466 12.836 1.00 0.00 C ATOM 0 H PHE A 13 9.041 10.275 10.392 1.00 0.00 H new ATOM 0 HA PHE A 13 6.441 9.373 10.022 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.443 10.353 12.105 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.378 11.940 11.366 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.346 13.198 11.327 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.296 9.129 12.590 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.051 13.483 12.150 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.001 9.412 13.415 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.873 11.591 13.200 1.00 0.00 H new ATOM 238 N LYS A 14 7.093 12.094 8.364 1.00 0.00 N ATOM 239 CA LYS A 14 6.604 12.988 7.318 1.00 0.00 C ATOM 240 C LYS A 14 6.155 12.196 6.085 1.00 0.00 C ATOM 241 O LYS A 14 5.230 12.596 5.378 1.00 0.00 O ATOM 242 CB LYS A 14 7.693 14.002 6.944 1.00 0.00 C ATOM 243 CG LYS A 14 9.017 13.362 6.546 1.00 0.00 C ATOM 244 CD LYS A 14 10.114 14.397 6.337 1.00 0.00 C ATOM 245 CE LYS A 14 9.765 15.381 5.232 1.00 0.00 C ATOM 246 NZ LYS A 14 10.882 16.323 4.960 1.00 0.00 N ATOM 0 H LYS A 14 8.084 12.206 8.579 1.00 0.00 H new ATOM 0 HA LYS A 14 5.738 13.527 7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.335 14.618 6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.862 14.669 7.790 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.326 12.658 7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.881 12.789 5.629 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.282 14.940 7.267 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.048 13.891 6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.521 14.834 4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.875 15.944 5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.606 16.978 4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.098 16.863 5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.724 15.788 4.667 1.00 0.00 H new ATOM 260 N GLU A 15 6.810 11.067 5.847 1.00 0.00 N ATOM 261 CA GLU A 15 6.480 10.191 4.728 1.00 0.00 C ATOM 262 C GLU A 15 5.452 9.149 5.163 1.00 0.00 C ATOM 263 O GLU A 15 4.745 8.563 4.340 1.00 0.00 O ATOM 264 CB GLU A 15 7.751 9.504 4.221 1.00 0.00 C ATOM 265 CG GLU A 15 7.542 8.636 2.993 1.00 0.00 C ATOM 266 CD GLU A 15 8.832 8.018 2.501 1.00 0.00 C ATOM 267 OE1 GLU A 15 9.623 8.727 1.845 1.00 0.00 O ATOM 268 OE2 GLU A 15 9.064 6.818 2.763 1.00 0.00 O ATOM 0 H GLU A 15 7.583 10.732 6.422 1.00 0.00 H new ATOM 0 HA GLU A 15 6.051 10.785 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.495 10.266 3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.162 8.889 5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.829 7.845 3.227 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.102 9.237 2.197 1.00 0.00 H new ATOM 469 N VAL A 30 -11.542 -3.433 0.449 1.00 0.00 N ATOM 470 CA VAL A 30 -12.587 -2.883 -0.383 1.00 0.00 C ATOM 471 C VAL A 30 -12.890 -1.467 0.069 1.00 0.00 C ATOM 472 O VAL A 30 -13.587 -1.263 1.064 1.00 0.00 O ATOM 473 CB VAL A 30 -13.875 -3.720 -0.278 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.844 -3.348 -1.385 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.566 -5.210 -0.288 1.00 0.00 C ATOM 0 HA VAL A 30 -12.243 -2.893 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.351 -3.494 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.748 -3.950 -1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.101 -2.292 -1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.379 -3.535 -2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.495 -5.775 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.058 -5.470 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.923 -5.454 0.558 1.00 0.00 H new ATOM 485 N CYS A 31 -12.340 -0.502 -0.637 1.00 0.00 N ATOM 486 CA CYS A 31 -12.518 0.894 -0.280 1.00 0.00 C ATOM 487 C CYS A 31 -13.618 1.553 -1.105 1.00 0.00 C ATOM 488 O CYS A 31 -13.559 1.592 -2.335 1.00 0.00 O ATOM 489 CB CYS A 31 -11.198 1.649 -0.421 1.00 0.00 C ATOM 490 SG CYS A 31 -10.238 1.204 -1.887 1.00 0.00 S ATOM 0 H CYS A 31 -11.764 -0.657 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.833 0.935 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.406 2.719 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.591 1.465 0.466 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.140 1.900 -1.915 1.00 0.00 H new ATOM 496 N VAL A 32 -14.626 2.056 -0.404 1.00 0.00 N ATOM 497 CA VAL A 32 -15.739 2.765 -1.021 1.00 0.00 C ATOM 498 C VAL A 32 -16.049 4.013 -0.206 1.00 0.00 C ATOM 499 O VAL A 32 -15.495 4.200 0.874 1.00 0.00 O ATOM 500 CB VAL A 32 -17.010 1.886 -1.127 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.773 0.696 -2.043 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.464 1.418 0.247 1.00 0.00 C ATOM 0 H VAL A 32 -14.695 1.983 0.611 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.443 3.032 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.802 2.497 -1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.680 0.095 -2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.509 1.051 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.960 0.088 -1.647 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.358 0.803 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.671 0.832 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.689 2.284 0.870 1.00 0.00 H new ATOM 512 N TYR A 33 -16.923 4.864 -0.709 1.00 0.00 N ATOM 513 CA TYR A 33 -17.227 6.109 -0.024 1.00 0.00 C ATOM 514 C TYR A 33 -18.573 6.026 0.674 1.00 0.00 C ATOM 515 O TYR A 33 -19.622 6.128 0.038 1.00 0.00 O ATOM 516 CB TYR A 33 -17.216 7.284 -1.003 1.00 0.00 C ATOM 517 CG TYR A 33 -15.937 7.384 -1.804 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.733 7.705 -1.190 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.932 7.155 -3.173 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.563 7.793 -1.917 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.767 7.241 -3.907 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.584 7.559 -3.275 1.00 0.00 C ATOM 523 OH TYR A 33 -12.421 7.642 -4.004 1.00 0.00 O ATOM 0 H TYR A 33 -17.432 4.720 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.455 6.274 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.058 7.185 -1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.363 8.211 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.712 7.889 -0.126 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.856 6.905 -3.672 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.635 8.044 -1.424 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.782 7.060 -4.972 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.611 7.447 -4.946 1.00 0.00 H new ATOM 533 N ARG A 34 -18.536 5.823 1.980 1.00 0.00 N ATOM 534 CA ARG A 34 -19.746 5.801 2.783 1.00 0.00 C ATOM 535 C ARG A 34 -19.893 7.118 3.525 1.00 0.00 C ATOM 536 O ARG A 34 -19.002 7.513 4.271 1.00 0.00 O ATOM 537 CB ARG A 34 -19.739 4.620 3.760 1.00 0.00 C ATOM 538 CG ARG A 34 -20.029 3.291 3.084 1.00 0.00 C ATOM 539 CD ARG A 34 -20.160 2.162 4.091 1.00 0.00 C ATOM 540 NE ARG A 34 -20.548 0.907 3.448 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.506 -0.282 4.044 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.069 -0.392 5.294 1.00 0.00 N ATOM 543 NH2 ARG A 34 -20.906 -1.363 3.390 1.00 0.00 N ATOM 0 H ARG A 34 -17.677 5.670 2.508 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.602 5.672 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.767 4.567 4.251 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.481 4.795 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.950 3.371 2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.230 3.059 2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.212 2.027 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.901 2.430 4.844 1.00 0.00 H new ATOM 0 HE ARG A 34 -20.871 0.946 2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.763 0.438 5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.039 -1.306 5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -21.245 -1.283 2.431 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.875 -2.275 3.845 1.00 0.00 H new ATOM 557 N ASN A 35 -21.012 7.801 3.277 1.00 0.00 N ATOM 558 CA ASN A 35 -21.314 9.117 3.861 1.00 0.00 C ATOM 559 C ASN A 35 -20.115 10.073 3.808 1.00 0.00 C ATOM 560 O ASN A 35 -19.911 10.891 4.708 1.00 0.00 O ATOM 561 CB ASN A 35 -21.876 9.005 5.297 1.00 0.00 C ATOM 562 CG ASN A 35 -20.942 8.337 6.296 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.981 7.118 6.481 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.115 9.129 6.962 1.00 0.00 N ATOM 0 H ASN A 35 -21.745 7.455 2.658 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.096 9.549 3.237 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.116 10.005 5.658 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -22.811 8.445 5.264 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -19.480 8.735 7.657 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.113 10.133 6.780 1.00 0.00 H new ATOM 571 N GLY A 36 -19.333 9.973 2.738 1.00 0.00 N ATOM 572 CA GLY A 36 -18.249 10.909 2.520 1.00 0.00 C ATOM 573 C GLY A 36 -16.875 10.353 2.853 1.00 0.00 C ATOM 574 O GLY A 36 -15.870 10.853 2.351 1.00 0.00 O ATOM 0 H GLY A 36 -19.432 9.258 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.259 11.224 1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.425 11.800 3.123 1.00 0.00 H new ATOM 578 N VAL A 37 -16.814 9.312 3.672 1.00 0.00 N ATOM 579 CA VAL A 37 -15.526 8.766 4.086 1.00 0.00 C ATOM 580 C VAL A 37 -15.164 7.534 3.274 1.00 0.00 C ATOM 581 O VAL A 37 -16.014 6.700 2.955 1.00 0.00 O ATOM 582 CB VAL A 37 -15.493 8.439 5.600 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.521 7.380 5.968 1.00 0.00 C ATOM 584 CG2 VAL A 37 -14.102 8.006 6.038 1.00 0.00 C ATOM 0 H VAL A 37 -17.627 8.833 4.059 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.782 9.539 3.896 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.751 9.355 6.132 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.468 7.177 7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.519 7.739 5.716 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.314 6.464 5.414 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -14.109 7.783 7.105 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.807 7.115 5.483 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.392 8.809 5.840 1.00 0.00 H new ATOM 594 N ARG A 38 -13.894 7.450 2.922 1.00 0.00 N ATOM 595 CA ARG A 38 -13.376 6.326 2.168 1.00 0.00 C ATOM 596 C ARG A 38 -13.147 5.149 3.104 1.00 0.00 C ATOM 597 O ARG A 38 -12.098 5.030 3.741 1.00 0.00 O ATOM 598 CB ARG A 38 -12.081 6.717 1.456 1.00 0.00 C ATOM 599 CG ARG A 38 -11.506 5.614 0.578 1.00 0.00 C ATOM 600 CD ARG A 38 -10.218 6.048 -0.104 1.00 0.00 C ATOM 601 NE ARG A 38 -9.148 6.306 0.858 1.00 0.00 N ATOM 602 CZ ARG A 38 -7.857 6.399 0.538 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.466 6.263 -0.726 1.00 0.00 N ATOM 604 NH2 ARG A 38 -6.961 6.637 1.487 1.00 0.00 N ATOM 0 H ARG A 38 -13.195 8.157 3.150 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.102 6.034 1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.267 7.598 0.842 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.338 6.999 2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.315 4.729 1.185 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.239 5.331 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.899 5.274 -0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.404 6.948 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.406 6.422 1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.155 6.087 -1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.477 6.335 -0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.261 6.748 2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.972 6.709 1.248 1.00 0.00 H new ATOM 618 N VAL A 39 -14.150 4.301 3.187 1.00 0.00 N ATOM 619 CA VAL A 39 -14.149 3.179 4.101 1.00 0.00 C ATOM 620 C VAL A 39 -13.566 1.944 3.418 1.00 0.00 C ATOM 621 O VAL A 39 -13.786 1.723 2.228 1.00 0.00 O ATOM 622 CB VAL A 39 -15.586 2.905 4.593 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.418 2.286 3.495 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.601 2.045 5.843 1.00 0.00 C ATOM 0 H VAL A 39 -14.994 4.371 2.619 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.526 3.418 4.963 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.030 3.864 4.859 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.427 2.101 3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.461 2.966 2.644 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.967 1.344 3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.631 1.876 6.156 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.124 1.088 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.058 2.553 6.640 1.00 0.00 H new ATOM 634 N CYS A 40 -12.798 1.162 4.155 1.00 0.00 N ATOM 635 CA CYS A 40 -12.178 -0.023 3.598 1.00 0.00 C ATOM 636 C CYS A 40 -12.302 -1.215 4.536 1.00 0.00 C ATOM 637 O CYS A 40 -12.075 -1.099 5.743 1.00 0.00 O ATOM 638 CB CYS A 40 -10.708 0.258 3.294 1.00 0.00 C ATOM 639 SG CYS A 40 -9.774 0.927 4.691 1.00 0.00 S ATOM 0 H CYS A 40 -12.590 1.327 5.140 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.700 -0.275 2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.234 -0.667 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.649 0.960 2.463 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.217 0.408 5.798 1.00 0.00 H new ATOM 645 N HIS A 41 -12.690 -2.352 3.977 1.00 0.00 N ATOM 646 CA HIS A 41 -12.686 -3.614 4.711 1.00 0.00 C ATOM 647 C HIS A 41 -11.965 -4.665 3.906 1.00 0.00 C ATOM 648 O HIS A 41 -11.998 -4.642 2.683 1.00 0.00 O ATOM 649 CB HIS A 41 -14.095 -4.111 5.044 1.00 0.00 C ATOM 650 CG HIS A 41 -15.003 -4.301 3.863 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.555 -5.522 3.538 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.458 -3.427 2.933 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.305 -5.391 2.462 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.265 -4.130 2.075 1.00 0.00 N ATOM 0 H HIS A 41 -13.014 -2.429 3.013 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.173 -3.432 5.655 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.012 -5.060 5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.560 -3.402 5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.228 -2.373 2.878 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.859 -6.182 1.979 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.755 -3.741 1.269 1.00 0.00 H new