USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 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+ 170:sc= -0.0149 (180deg=-0.152) USER MOD Single : A 11 SER OG : rot -121:sc= -2.09! USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.119) USER MOD Single : A 31 CYS SG : rot 35:sc= 0.0426 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.812 X(o=-0.81,f=-0.36) USER MOD Single : A 40 CYS SG : rot 30:sc= 0.0154 USER MOD Single : A 41 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 11.661 17.108 10.774 1.00 0.00 N ATOM 61 CA GLY A 4 11.316 17.507 9.420 1.00 0.00 C ATOM 62 C GLY A 4 10.197 16.676 8.825 1.00 0.00 C ATOM 63 O GLY A 4 10.090 16.551 7.607 1.00 0.00 O ATOM 0 HA2 GLY A 4 11.021 18.556 9.420 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.199 17.424 8.786 1.00 0.00 H new ATOM 67 N ARG A 5 9.358 16.109 9.684 1.00 0.00 N ATOM 68 CA ARG A 5 8.272 15.247 9.241 1.00 0.00 C ATOM 69 C ARG A 5 7.229 16.035 8.448 1.00 0.00 C ATOM 70 O ARG A 5 6.526 15.475 7.612 1.00 0.00 O ATOM 71 CB ARG A 5 7.608 14.537 10.436 1.00 0.00 C ATOM 72 CG ARG A 5 6.541 15.356 11.159 1.00 0.00 C ATOM 73 CD ARG A 5 7.117 16.578 11.854 1.00 0.00 C ATOM 74 NE ARG A 5 6.069 17.430 12.407 1.00 0.00 N ATOM 75 CZ ARG A 5 6.278 18.651 12.897 1.00 0.00 C ATOM 76 NH1 ARG A 5 7.500 19.175 12.888 1.00 0.00 N ATOM 77 NH2 ARG A 5 5.263 19.350 13.386 1.00 0.00 N ATOM 0 H ARG A 5 9.411 16.232 10.695 1.00 0.00 H new ATOM 0 HA ARG A 5 8.701 14.490 8.584 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.157 13.610 10.084 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.382 14.263 11.153 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.783 15.673 10.442 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.040 14.726 11.894 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.787 16.260 12.653 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.715 17.151 11.146 1.00 0.00 H new ATOM 0 HE ARG A 5 5.116 17.067 12.419 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.281 18.642 12.505 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.657 20.110 13.264 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.324 18.953 13.387 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.422 20.285 13.762 1.00 0.00 H new ATOM 91 N TRP A 6 7.142 17.337 8.702 1.00 0.00 N ATOM 92 CA TRP A 6 6.152 18.174 8.043 1.00 0.00 C ATOM 93 C TRP A 6 6.645 18.572 6.659 1.00 0.00 C ATOM 94 O TRP A 6 5.874 18.625 5.702 1.00 0.00 O ATOM 95 CB TRP A 6 5.854 19.418 8.884 1.00 0.00 C ATOM 96 CG TRP A 6 4.746 20.261 8.331 1.00 0.00 C ATOM 97 CD1 TRP A 6 3.418 20.156 8.621 1.00 0.00 C ATOM 98 CD2 TRP A 6 4.873 21.335 7.391 1.00 0.00 C ATOM 99 NE1 TRP A 6 2.709 21.102 7.922 1.00 0.00 N ATOM 100 CE2 TRP A 6 3.580 21.837 7.159 1.00 0.00 C ATOM 101 CE3 TRP A 6 5.954 21.923 6.726 1.00 0.00 C ATOM 102 CZ2 TRP A 6 3.340 22.898 6.290 1.00 0.00 C ATOM 103 CZ3 TRP A 6 5.713 22.974 5.862 1.00 0.00 C ATOM 104 CH2 TRP A 6 4.415 23.453 5.651 1.00 0.00 C ATOM 0 H TRP A 6 7.745 17.832 9.359 1.00 0.00 H new ATOM 0 HA TRP A 6 5.228 17.605 7.937 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.594 19.109 9.896 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.758 20.023 8.957 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.987 19.435 9.300 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.699 21.236 7.964 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.959 21.562 6.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.340 23.270 6.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.540 23.433 5.341 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.259 24.277 4.970 1.00 0.00 H new ATOM 115 N LYS A 7 7.939 18.824 6.560 1.00 0.00 N ATOM 116 CA LYS A 7 8.551 19.217 5.297 1.00 0.00 C ATOM 117 C LYS A 7 8.472 18.088 4.276 1.00 0.00 C ATOM 118 O LYS A 7 8.423 18.330 3.071 1.00 0.00 O ATOM 119 CB LYS A 7 10.005 19.626 5.528 1.00 0.00 C ATOM 120 CG LYS A 7 10.149 20.864 6.395 1.00 0.00 C ATOM 121 CD LYS A 7 11.606 21.162 6.703 1.00 0.00 C ATOM 122 CE LYS A 7 11.757 22.463 7.471 1.00 0.00 C ATOM 123 NZ LYS A 7 11.020 22.439 8.763 1.00 0.00 N ATOM 0 H LYS A 7 8.591 18.764 7.342 1.00 0.00 H new ATOM 0 HA LYS A 7 8.001 20.069 4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.538 18.799 5.996 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.482 19.808 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.701 21.719 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.601 20.723 7.326 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.031 20.344 7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.171 21.220 5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.814 22.651 7.660 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.391 23.288 6.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.284 23.271 9.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.997 22.456 8.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.263 21.573 9.286 1.00 0.00 H new ATOM 137 N VAL A 8 8.456 16.854 4.760 1.00 0.00 N ATOM 138 CA VAL A 8 8.353 15.700 3.889 1.00 0.00 C ATOM 139 C VAL A 8 6.950 15.103 3.923 1.00 0.00 C ATOM 140 O VAL A 8 6.695 14.060 3.325 1.00 0.00 O ATOM 141 CB VAL A 8 9.369 14.612 4.277 1.00 0.00 C ATOM 142 CG1 VAL A 8 10.792 15.118 4.110 1.00 0.00 C ATOM 143 CG2 VAL A 8 9.133 14.127 5.701 1.00 0.00 C ATOM 0 H VAL A 8 8.513 16.630 5.753 1.00 0.00 H new ATOM 0 HA VAL A 8 8.570 16.049 2.879 1.00 0.00 H new ATOM 0 HB VAL A 8 9.227 13.766 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.493 14.332 4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.959 15.399 3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.947 15.987 4.750 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.865 13.358 5.950 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.236 14.964 6.392 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.129 13.711 5.782 1.00 0.00 H new ATOM 153 N ARG A 9 6.040 15.787 4.602 1.00 0.00 N ATOM 154 CA ARG A 9 4.701 15.272 4.832 1.00 0.00 C ATOM 155 C ARG A 9 3.900 15.195 3.537 1.00 0.00 C ATOM 156 O ARG A 9 3.314 14.162 3.220 1.00 0.00 O ATOM 157 CB ARG A 9 3.974 16.149 5.851 1.00 0.00 C ATOM 158 CG ARG A 9 2.561 15.694 6.144 1.00 0.00 C ATOM 159 CD ARG A 9 1.876 16.612 7.143 1.00 0.00 C ATOM 160 NE ARG A 9 0.551 16.124 7.520 1.00 0.00 N ATOM 161 CZ ARG A 9 -0.295 16.788 8.309 1.00 0.00 C ATOM 162 NH1 ARG A 9 0.023 17.996 8.766 1.00 0.00 N ATOM 163 NH2 ARG A 9 -1.463 16.246 8.632 1.00 0.00 N ATOM 0 H ARG A 9 6.209 16.708 5.006 1.00 0.00 H new ATOM 0 HA ARG A 9 4.793 14.260 5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.543 16.160 6.780 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.947 17.174 5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.986 15.669 5.218 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.579 14.677 6.536 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.496 16.703 8.035 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.786 17.610 6.715 1.00 0.00 H new ATOM 0 HE ARG A 9 0.254 15.218 7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.917 18.418 8.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.627 18.500 9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.712 15.323 8.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.111 16.753 9.235 1.00 0.00 H new ATOM 177 N ALA A 10 3.876 16.279 2.783 1.00 0.00 N ATOM 178 CA ALA A 10 3.102 16.305 1.555 1.00 0.00 C ATOM 179 C ALA A 10 3.945 15.871 0.363 1.00 0.00 C ATOM 180 O ALA A 10 3.415 15.485 -0.679 1.00 0.00 O ATOM 181 CB ALA A 10 2.518 17.691 1.325 1.00 0.00 C ATOM 0 H ALA A 10 4.376 17.142 2.995 1.00 0.00 H new ATOM 0 HA ALA A 10 2.281 15.595 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.941 17.694 0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.868 17.955 2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.326 18.419 1.250 1.00 0.00 H new ATOM 187 N SER A 11 5.257 15.921 0.526 1.00 0.00 N ATOM 188 CA SER A 11 6.171 15.591 -0.553 1.00 0.00 C ATOM 189 C SER A 11 6.437 14.088 -0.634 1.00 0.00 C ATOM 190 O SER A 11 6.270 13.475 -1.689 1.00 0.00 O ATOM 191 CB SER A 11 7.476 16.360 -0.361 1.00 0.00 C ATOM 192 OG SER A 11 7.880 16.325 0.997 1.00 0.00 O ATOM 0 H SER A 11 5.713 16.188 1.398 1.00 0.00 H new ATOM 0 HA SER A 11 5.709 15.883 -1.496 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.255 15.928 -0.989 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.346 17.394 -0.681 1.00 0.00 H new ATOM 0 HG SER A 11 7.951 17.240 1.341 1.00 0.00 H new ATOM 198 N PHE A 12 6.845 13.497 0.481 1.00 0.00 N ATOM 199 CA PHE A 12 7.208 12.085 0.500 1.00 0.00 C ATOM 200 C PHE A 12 6.164 11.246 1.226 1.00 0.00 C ATOM 201 O PHE A 12 5.748 10.201 0.729 1.00 0.00 O ATOM 202 CB PHE A 12 8.572 11.894 1.164 1.00 0.00 C ATOM 203 CG PHE A 12 9.703 12.548 0.423 1.00 0.00 C ATOM 204 CD1 PHE A 12 10.414 11.849 -0.537 1.00 0.00 C ATOM 205 CD2 PHE A 12 10.055 13.861 0.689 1.00 0.00 C ATOM 206 CE1 PHE A 12 11.457 12.447 -1.216 1.00 0.00 C ATOM 207 CE2 PHE A 12 11.095 14.465 0.011 1.00 0.00 C ATOM 208 CZ PHE A 12 11.797 13.756 -0.943 1.00 0.00 C ATOM 0 H PHE A 12 6.933 13.970 1.380 1.00 0.00 H new ATOM 0 HA PHE A 12 7.257 11.747 -0.535 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.532 12.296 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.777 10.827 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.150 10.825 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.509 14.419 1.436 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.007 11.890 -1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.359 15.490 0.227 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.611 14.225 -1.475 1.00 0.00 H new ATOM 218 N PHE A 13 5.737 11.718 2.394 1.00 0.00 N ATOM 219 CA PHE A 13 4.829 10.964 3.260 1.00 0.00 C ATOM 220 C PHE A 13 3.532 10.589 2.550 1.00 0.00 C ATOM 221 O PHE A 13 2.960 9.534 2.817 1.00 0.00 O ATOM 222 CB PHE A 13 4.514 11.763 4.527 1.00 0.00 C ATOM 223 CG PHE A 13 3.517 11.097 5.435 1.00 0.00 C ATOM 224 CD1 PHE A 13 2.246 11.626 5.592 1.00 0.00 C ATOM 225 CD2 PHE A 13 3.847 9.939 6.121 1.00 0.00 C ATOM 226 CE1 PHE A 13 1.323 11.013 6.418 1.00 0.00 C ATOM 227 CE2 PHE A 13 2.928 9.323 6.949 1.00 0.00 C ATOM 228 CZ PHE A 13 1.664 9.861 7.097 1.00 0.00 C ATOM 0 H PHE A 13 6.007 12.628 2.767 1.00 0.00 H new ATOM 0 HA PHE A 13 5.339 10.039 3.528 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.439 11.930 5.079 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.132 12.743 4.241 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.974 12.527 5.063 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.833 9.513 6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.336 11.435 6.532 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.198 8.422 7.480 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.944 9.381 7.743 1.00 0.00 H new ATOM 238 N LYS A 14 3.078 11.440 1.638 1.00 0.00 N ATOM 239 CA LYS A 14 1.840 11.183 0.912 1.00 0.00 C ATOM 240 C LYS A 14 1.942 9.867 0.150 1.00 0.00 C ATOM 241 O LYS A 14 1.008 9.060 0.142 1.00 0.00 O ATOM 242 CB LYS A 14 1.535 12.328 -0.057 1.00 0.00 C ATOM 243 CG LYS A 14 0.258 12.125 -0.859 1.00 0.00 C ATOM 244 CD LYS A 14 -0.977 12.159 0.028 1.00 0.00 C ATOM 245 CE LYS A 14 -2.233 11.798 -0.749 1.00 0.00 C ATOM 246 NZ LYS A 14 -2.434 12.681 -1.927 1.00 0.00 N ATOM 0 H LYS A 14 3.546 12.310 1.384 1.00 0.00 H new ATOM 0 HA LYS A 14 1.026 11.114 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.456 13.258 0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.372 12.442 -0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.180 12.901 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.305 11.169 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.849 11.464 0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.089 13.154 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.169 10.761 -1.080 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.099 11.869 -0.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.366 12.491 -2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.386 13.676 -1.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.691 12.495 -2.631 1.00 0.00 H new ATOM 260 N GLU A 15 3.093 9.649 -0.466 1.00 0.00 N ATOM 261 CA GLU A 15 3.336 8.425 -1.206 1.00 0.00 C ATOM 262 C GLU A 15 3.799 7.323 -0.262 1.00 0.00 C ATOM 263 O GLU A 15 3.433 6.164 -0.425 1.00 0.00 O ATOM 264 CB GLU A 15 4.377 8.650 -2.305 1.00 0.00 C ATOM 265 CG GLU A 15 4.632 7.416 -3.155 1.00 0.00 C ATOM 266 CD GLU A 15 5.678 7.644 -4.221 1.00 0.00 C ATOM 267 OE1 GLU A 15 6.883 7.538 -3.907 1.00 0.00 O ATOM 268 OE2 GLU A 15 5.306 7.915 -5.382 1.00 0.00 O ATOM 0 H GLU A 15 3.873 10.306 -0.467 1.00 0.00 H new ATOM 0 HA GLU A 15 2.402 8.119 -1.677 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.044 9.464 -2.949 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.314 8.968 -1.848 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.949 6.596 -2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.700 7.107 -3.628 1.00 0.00 H new ATOM 469 N VAL A 30 -11.653 -3.510 0.471 1.00 0.00 N ATOM 470 CA VAL A 30 -12.787 -3.048 -0.305 1.00 0.00 C ATOM 471 C VAL A 30 -13.148 -1.646 0.158 1.00 0.00 C ATOM 472 O VAL A 30 -13.781 -1.483 1.203 1.00 0.00 O ATOM 473 CB VAL A 30 -14.019 -3.959 -0.116 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.098 -3.628 -1.134 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.632 -5.428 -0.182 1.00 0.00 C ATOM 0 HA VAL A 30 -12.510 -3.063 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.426 -3.771 0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.956 -4.283 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.407 -2.590 -1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.706 -3.773 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.520 -6.045 -0.046 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.186 -5.644 -1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.912 -5.650 0.605 1.00 0.00 H new ATOM 485 N CYS A 31 -12.718 -0.641 -0.585 1.00 0.00 N ATOM 486 CA CYS A 31 -12.950 0.734 -0.180 1.00 0.00 C ATOM 487 C CYS A 31 -14.121 1.358 -0.925 1.00 0.00 C ATOM 488 O CYS A 31 -14.193 1.316 -2.157 1.00 0.00 O ATOM 489 CB CYS A 31 -11.689 1.578 -0.372 1.00 0.00 C ATOM 490 SG CYS A 31 -11.008 1.548 -2.047 1.00 0.00 S ATOM 0 H CYS A 31 -12.211 -0.749 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.205 0.716 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.915 2.610 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.925 1.229 0.323 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.979 1.479 -2.909 1.00 0.00 H new ATOM 496 N VAL A 32 -15.034 1.929 -0.157 1.00 0.00 N ATOM 497 CA VAL A 32 -16.185 2.639 -0.696 1.00 0.00 C ATOM 498 C VAL A 32 -16.432 3.898 0.107 1.00 0.00 C ATOM 499 O VAL A 32 -16.063 3.977 1.273 1.00 0.00 O ATOM 500 CB VAL A 32 -17.468 1.780 -0.698 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.517 0.911 -1.939 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.559 0.924 0.558 1.00 0.00 C ATOM 0 H VAL A 32 -14.999 1.914 0.862 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.951 2.883 -1.732 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.326 2.452 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.427 0.311 -1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.511 1.544 -2.827 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.648 0.253 -1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.473 0.330 0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.696 0.260 0.609 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.573 1.568 1.437 1.00 0.00 H new ATOM 512 N TYR A 33 -17.042 4.885 -0.513 1.00 0.00 N ATOM 513 CA TYR A 33 -17.256 6.160 0.155 1.00 0.00 C ATOM 514 C TYR A 33 -18.587 6.181 0.883 1.00 0.00 C ATOM 515 O TYR A 33 -19.623 6.513 0.307 1.00 0.00 O ATOM 516 CB TYR A 33 -17.162 7.327 -0.827 1.00 0.00 C ATOM 517 CG TYR A 33 -15.741 7.653 -1.234 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.085 8.753 -0.697 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.049 6.856 -2.137 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.785 9.051 -1.047 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.747 7.149 -2.494 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.121 8.247 -1.945 1.00 0.00 C ATOM 523 OH TYR A 33 -11.823 8.541 -2.293 1.00 0.00 O ATOM 0 H TYR A 33 -17.397 4.836 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.462 6.277 0.893 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.743 7.091 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.615 8.210 -0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -15.603 9.387 0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -15.537 5.994 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -13.291 9.910 -0.619 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -13.223 6.521 -3.199 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.498 7.876 -2.936 1.00 0.00 H new ATOM 533 N ARG A 34 -18.546 5.818 2.153 1.00 0.00 N ATOM 534 CA ARG A 34 -19.721 5.871 2.997 1.00 0.00 C ATOM 535 C ARG A 34 -19.712 7.165 3.787 1.00 0.00 C ATOM 536 O ARG A 34 -18.815 7.399 4.601 1.00 0.00 O ATOM 537 CB ARG A 34 -19.793 4.663 3.937 1.00 0.00 C ATOM 538 CG ARG A 34 -20.193 3.378 3.233 1.00 0.00 C ATOM 539 CD ARG A 34 -20.604 2.307 4.227 1.00 0.00 C ATOM 540 NE ARG A 34 -21.726 2.744 5.059 1.00 0.00 N ATOM 541 CZ ARG A 34 -22.445 1.932 5.830 1.00 0.00 C ATOM 542 NH1 ARG A 34 -22.192 0.630 5.857 1.00 0.00 N ATOM 543 NH2 ARG A 34 -23.434 2.422 6.564 1.00 0.00 N ATOM 0 H ARG A 34 -17.705 5.482 2.622 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.607 5.838 2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.822 4.522 4.412 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.509 4.872 4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -21.018 3.578 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.360 3.017 2.630 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.880 1.399 3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.755 2.056 4.863 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.972 3.734 5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -21.441 0.244 5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -22.748 0.015 6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -23.643 3.420 6.537 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -23.986 1.801 7.156 1.00 0.00 H new ATOM 557 N ASN A 35 -20.692 8.016 3.507 1.00 0.00 N ATOM 558 CA ASN A 35 -20.776 9.341 4.113 1.00 0.00 C ATOM 559 C ASN A 35 -19.570 10.175 3.675 1.00 0.00 C ATOM 560 O ASN A 35 -19.016 10.965 4.436 1.00 0.00 O ATOM 561 CB ASN A 35 -20.869 9.229 5.646 1.00 0.00 C ATOM 562 CG ASN A 35 -21.209 10.544 6.331 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.379 10.906 6.459 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.194 11.254 6.797 1.00 0.00 N ATOM 0 H ASN A 35 -21.449 7.809 2.856 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.682 9.844 3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.626 8.488 5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.919 8.861 6.034 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.368 12.134 7.282 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.238 10.921 6.671 1.00 0.00 H new ATOM 571 N GLY A 36 -19.142 9.965 2.434 1.00 0.00 N ATOM 572 CA GLY A 36 -18.049 10.744 1.882 1.00 0.00 C ATOM 573 C GLY A 36 -16.683 10.249 2.322 1.00 0.00 C ATOM 574 O GLY A 36 -15.661 10.706 1.807 1.00 0.00 O ATOM 0 H GLY A 36 -19.533 9.268 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.105 10.717 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.165 11.785 2.182 1.00 0.00 H new ATOM 578 N VAL A 37 -16.656 9.322 3.270 1.00 0.00 N ATOM 579 CA VAL A 37 -15.400 8.773 3.764 1.00 0.00 C ATOM 580 C VAL A 37 -15.120 7.435 3.109 1.00 0.00 C ATOM 581 O VAL A 37 -16.008 6.592 2.986 1.00 0.00 O ATOM 582 CB VAL A 37 -15.424 8.594 5.296 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.067 8.142 5.816 1.00 0.00 C ATOM 584 CG2 VAL A 37 -15.859 9.881 5.978 1.00 0.00 C ATOM 0 H VAL A 37 -17.489 8.934 3.712 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.611 9.481 3.511 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.150 7.816 5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.113 8.024 6.899 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.801 7.189 5.358 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.314 8.889 5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.870 9.735 7.058 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.161 10.680 5.727 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -16.859 10.153 5.639 1.00 0.00 H new ATOM 594 N ARG A 38 -13.885 7.251 2.687 1.00 0.00 N ATOM 595 CA ARG A 38 -13.485 6.033 2.010 1.00 0.00 C ATOM 596 C ARG A 38 -13.272 4.915 3.027 1.00 0.00 C ATOM 597 O ARG A 38 -12.176 4.727 3.558 1.00 0.00 O ATOM 598 CB ARG A 38 -12.222 6.286 1.183 1.00 0.00 C ATOM 599 CG ARG A 38 -11.761 5.079 0.377 1.00 0.00 C ATOM 600 CD ARG A 38 -10.640 5.436 -0.590 1.00 0.00 C ATOM 601 NE ARG A 38 -9.431 5.886 0.100 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.213 5.893 -0.448 1.00 0.00 C ATOM 603 NH1 ARG A 38 -8.032 5.451 -1.688 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.178 6.350 0.245 1.00 0.00 N ATOM 0 H ARG A 38 -13.136 7.934 2.802 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.276 5.720 1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.406 7.117 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.417 6.593 1.851 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.419 4.298 1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.604 4.671 -0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.403 4.567 -1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.982 6.220 -1.266 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.524 6.215 1.061 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.826 5.104 -2.227 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.099 5.459 -2.101 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.313 6.695 1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.247 6.356 -0.172 1.00 0.00 H new ATOM 618 N VAL A 39 -14.344 4.190 3.297 1.00 0.00 N ATOM 619 CA VAL A 39 -14.333 3.101 4.256 1.00 0.00 C ATOM 620 C VAL A 39 -13.803 1.833 3.590 1.00 0.00 C ATOM 621 O VAL A 39 -14.150 1.533 2.448 1.00 0.00 O ATOM 622 CB VAL A 39 -15.751 2.875 4.830 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.675 2.281 3.792 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.721 2.013 6.078 1.00 0.00 C ATOM 0 H VAL A 39 -15.250 4.342 2.854 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.674 3.359 5.085 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.141 3.853 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.664 2.134 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.749 2.958 2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.279 1.322 3.459 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.736 1.877 6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.289 1.041 5.839 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.116 2.500 6.842 1.00 0.00 H new ATOM 634 N CYS A 40 -12.936 1.110 4.278 1.00 0.00 N ATOM 635 CA CYS A 40 -12.317 -0.065 3.691 1.00 0.00 C ATOM 636 C CYS A 40 -12.382 -1.265 4.625 1.00 0.00 C ATOM 637 O CYS A 40 -12.086 -1.160 5.814 1.00 0.00 O ATOM 638 CB CYS A 40 -10.864 0.246 3.333 1.00 0.00 C ATOM 639 SG CYS A 40 -9.876 0.866 4.715 1.00 0.00 S ATOM 0 H CYS A 40 -12.647 1.313 5.235 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.871 -0.323 2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.396 -0.658 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.849 0.984 2.531 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.330 0.373 5.829 1.00 0.00 H new ATOM 645 N HIS A 41 -12.781 -2.403 4.079 1.00 0.00 N ATOM 646 CA HIS A 41 -12.774 -3.656 4.828 1.00 0.00 C ATOM 647 C HIS A 41 -11.971 -4.704 4.082 1.00 0.00 C ATOM 648 O HIS A 41 -11.704 -4.554 2.895 1.00 0.00 O ATOM 649 CB HIS A 41 -14.195 -4.175 5.109 1.00 0.00 C ATOM 650 CG HIS A 41 -15.079 -4.335 3.907 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.529 -5.560 3.468 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.630 -3.417 3.076 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.316 -5.391 2.424 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.396 -4.101 2.164 1.00 0.00 N ATOM 0 H HIS A 41 -13.115 -2.488 3.119 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.306 -3.457 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.117 -5.140 5.611 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.680 -3.492 5.806 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.492 -2.347 3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.812 -6.177 1.874 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.938 -3.680 1.409 1.00 0.00 H new