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+ 180:sc= 0 (180deg=0) 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= 0.105 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.2) USER MOD Single : A 40 CYS SG : rot 36:sc= 0.00343 USER MOD Single : A 41 HIS : no HE2:sc= -4.3! K(o=-4.3!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 5.636 21.980 -1.993 1.00 0.00 N ATOM 61 CA GLY A 4 6.558 20.854 -2.054 1.00 0.00 C ATOM 62 C GLY A 4 6.075 19.743 -2.973 1.00 0.00 C ATOM 63 O GLY A 4 6.395 18.573 -2.762 1.00 0.00 O ATOM 0 HA2 GLY A 4 7.531 21.206 -2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.700 20.453 -1.051 1.00 0.00 H new ATOM 67 N ARG A 5 5.293 20.108 -3.988 1.00 0.00 N ATOM 68 CA ARG A 5 4.656 19.134 -4.875 1.00 0.00 C ATOM 69 C ARG A 5 5.674 18.266 -5.624 1.00 0.00 C ATOM 70 O ARG A 5 5.334 17.185 -6.099 1.00 0.00 O ATOM 71 CB ARG A 5 3.712 19.824 -5.876 1.00 0.00 C ATOM 72 CG ARG A 5 4.403 20.572 -7.014 1.00 0.00 C ATOM 73 CD ARG A 5 5.133 21.816 -6.534 1.00 0.00 C ATOM 74 NE ARG A 5 5.604 22.635 -7.647 1.00 0.00 N ATOM 75 CZ ARG A 5 6.418 23.682 -7.517 1.00 0.00 C ATOM 76 NH1 ARG A 5 6.909 24.011 -6.329 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.748 24.397 -8.583 1.00 0.00 N ATOM 0 H ARG A 5 5.084 21.079 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 5 4.071 18.475 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.052 19.071 -6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.082 20.527 -5.331 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.112 19.905 -7.505 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.662 20.855 -7.761 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.468 22.407 -5.905 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.981 21.523 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 5 5.289 22.390 -8.586 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.664 23.461 -5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.531 24.814 -6.239 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.379 24.145 -9.500 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.371 25.199 -8.486 1.00 0.00 H new ATOM 91 N TRP A 6 6.913 18.729 -5.737 1.00 0.00 N ATOM 92 CA TRP A 6 7.949 17.929 -6.380 1.00 0.00 C ATOM 93 C TRP A 6 8.574 16.964 -5.384 1.00 0.00 C ATOM 94 O TRP A 6 9.032 15.883 -5.753 1.00 0.00 O ATOM 95 CB TRP A 6 9.037 18.813 -6.993 1.00 0.00 C ATOM 96 CG TRP A 6 8.580 19.606 -8.180 1.00 0.00 C ATOM 97 CD1 TRP A 6 7.659 19.231 -9.115 1.00 0.00 C ATOM 98 CD2 TRP A 6 9.045 20.901 -8.575 1.00 0.00 C ATOM 99 NE1 TRP A 6 7.515 20.217 -10.059 1.00 0.00 N ATOM 100 CE2 TRP A 6 8.358 21.252 -9.751 1.00 0.00 C ATOM 101 CE3 TRP A 6 9.973 21.801 -8.045 1.00 0.00 C ATOM 102 CZ2 TRP A 6 8.573 22.460 -10.409 1.00 0.00 C ATOM 103 CZ3 TRP A 6 10.185 23.000 -8.698 1.00 0.00 C ATOM 104 CH2 TRP A 6 9.489 23.321 -9.869 1.00 0.00 C ATOM 0 H TRP A 6 7.222 19.640 -5.398 1.00 0.00 H new ATOM 0 HA TRP A 6 7.475 17.362 -7.181 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.406 19.499 -6.231 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.877 18.185 -7.290 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.121 18.294 -9.112 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.883 20.184 -10.859 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.515 21.564 -7.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 8.036 22.708 -11.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.901 23.702 -8.297 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.679 24.266 -10.356 1.00 0.00 H new ATOM 115 N LYS A 7 8.572 17.349 -4.116 1.00 0.00 N ATOM 116 CA LYS A 7 9.181 16.537 -3.072 1.00 0.00 C ATOM 117 C LYS A 7 8.277 15.371 -2.695 1.00 0.00 C ATOM 118 O LYS A 7 8.754 14.308 -2.297 1.00 0.00 O ATOM 119 CB LYS A 7 9.476 17.377 -1.828 1.00 0.00 C ATOM 120 CG LYS A 7 10.427 18.538 -2.074 1.00 0.00 C ATOM 121 CD LYS A 7 10.822 19.218 -0.771 1.00 0.00 C ATOM 122 CE LYS A 7 11.658 18.295 0.104 1.00 0.00 C ATOM 123 NZ LYS A 7 11.924 18.879 1.443 1.00 0.00 N ATOM 0 H LYS A 7 8.155 18.219 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 7 10.119 16.146 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.537 17.767 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.899 16.731 -1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.321 18.177 -2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.954 19.263 -2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.386 20.125 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.925 19.521 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.141 17.342 0.221 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.605 18.085 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.496 18.216 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.440 19.775 1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.022 19.056 1.930 1.00 0.00 H new ATOM 137 N VAL A 8 6.972 15.569 -2.832 1.00 0.00 N ATOM 138 CA VAL A 8 5.998 14.548 -2.456 1.00 0.00 C ATOM 139 C VAL A 8 6.096 13.329 -3.380 1.00 0.00 C ATOM 140 O VAL A 8 5.611 12.247 -3.052 1.00 0.00 O ATOM 141 CB VAL A 8 4.553 15.108 -2.467 1.00 0.00 C ATOM 142 CG1 VAL A 8 4.084 15.399 -3.884 1.00 0.00 C ATOM 143 CG2 VAL A 8 3.593 14.156 -1.767 1.00 0.00 C ATOM 0 H VAL A 8 6.562 16.427 -3.201 1.00 0.00 H new ATOM 0 HA VAL A 8 6.234 14.237 -1.438 1.00 0.00 H new ATOM 0 HB VAL A 8 4.561 16.049 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.067 15.790 -3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.744 16.135 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.104 14.480 -4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.586 14.573 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.598 13.193 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.906 14.019 -0.732 1.00 0.00 H new ATOM 153 N ARG A 9 6.750 13.499 -4.523 1.00 0.00 N ATOM 154 CA ARG A 9 6.914 12.412 -5.470 1.00 0.00 C ATOM 155 C ARG A 9 7.783 11.302 -4.882 1.00 0.00 C ATOM 156 O ARG A 9 7.624 10.126 -5.221 1.00 0.00 O ATOM 157 CB ARG A 9 7.525 12.932 -6.764 1.00 0.00 C ATOM 158 CG ARG A 9 7.474 11.922 -7.891 1.00 0.00 C ATOM 159 CD ARG A 9 8.027 12.498 -9.179 1.00 0.00 C ATOM 160 NE ARG A 9 7.972 11.541 -10.277 1.00 0.00 N ATOM 161 CZ ARG A 9 8.430 11.795 -11.500 1.00 0.00 C ATOM 162 NH1 ARG A 9 8.987 12.972 -11.771 1.00 0.00 N ATOM 163 NH2 ARG A 9 8.331 10.874 -12.451 1.00 0.00 N ATOM 0 H ARG A 9 7.174 14.380 -4.813 1.00 0.00 H new ATOM 0 HA ARG A 9 5.930 11.994 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.999 13.836 -7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.562 13.213 -6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.045 11.036 -7.613 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.444 11.602 -8.047 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.462 13.390 -9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.060 12.810 -9.022 1.00 0.00 H new ATOM 0 HE ARG A 9 7.559 10.626 -10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.063 13.680 -11.041 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.338 13.166 -12.709 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.904 9.971 -12.244 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.682 11.069 -13.389 1.00 0.00 H new ATOM 177 N ALA A 10 8.685 11.678 -3.982 1.00 0.00 N ATOM 178 CA ALA A 10 9.558 10.715 -3.321 1.00 0.00 C ATOM 179 C ALA A 10 8.749 9.785 -2.421 1.00 0.00 C ATOM 180 O ALA A 10 9.172 8.669 -2.114 1.00 0.00 O ATOM 181 CB ALA A 10 10.629 11.437 -2.516 1.00 0.00 C ATOM 0 H ALA A 10 8.831 12.645 -3.693 1.00 0.00 H new ATOM 0 HA ALA A 10 10.047 10.111 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.273 10.705 -2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.227 12.060 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 10.156 12.064 -1.761 1.00 0.00 H new ATOM 187 N SER A 11 7.573 10.247 -2.015 1.00 0.00 N ATOM 188 CA SER A 11 6.696 9.466 -1.160 1.00 0.00 C ATOM 189 C SER A 11 6.062 8.309 -1.932 1.00 0.00 C ATOM 190 O SER A 11 5.658 7.306 -1.340 1.00 0.00 O ATOM 191 CB SER A 11 5.615 10.365 -0.563 1.00 0.00 C ATOM 192 OG SER A 11 6.200 11.453 0.134 1.00 0.00 O ATOM 0 H SER A 11 7.205 11.164 -2.267 1.00 0.00 H new ATOM 0 HA SER A 11 7.292 9.042 -0.352 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.967 10.740 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.987 9.787 0.115 1.00 0.00 H new ATOM 0 HG SER A 11 5.493 12.019 0.508 1.00 0.00 H new ATOM 198 N PHE A 12 5.995 8.434 -3.255 1.00 0.00 N ATOM 199 CA PHE A 12 5.433 7.371 -4.081 1.00 0.00 C ATOM 200 C PHE A 12 6.348 6.156 -4.072 1.00 0.00 C ATOM 201 O PHE A 12 5.892 5.026 -4.220 1.00 0.00 O ATOM 202 CB PHE A 12 5.204 7.842 -5.517 1.00 0.00 C ATOM 203 CG PHE A 12 4.196 8.950 -5.636 1.00 0.00 C ATOM 204 CD1 PHE A 12 2.919 8.806 -5.116 1.00 0.00 C ATOM 205 CD2 PHE A 12 4.526 10.134 -6.272 1.00 0.00 C ATOM 206 CE1 PHE A 12 1.993 9.825 -5.227 1.00 0.00 C ATOM 207 CE2 PHE A 12 3.604 11.156 -6.387 1.00 0.00 C ATOM 208 CZ PHE A 12 2.335 11.001 -5.864 1.00 0.00 C ATOM 0 H PHE A 12 6.319 9.251 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 12 4.467 7.096 -3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.153 8.179 -5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.873 6.996 -6.119 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.645 7.887 -4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.517 10.260 -6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.002 9.702 -4.816 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.875 12.075 -6.885 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.612 11.798 -5.953 1.00 0.00 H new ATOM 218 N PHE A 13 7.640 6.396 -3.873 1.00 0.00 N ATOM 219 CA PHE A 13 8.613 5.316 -3.772 1.00 0.00 C ATOM 220 C PHE A 13 8.339 4.472 -2.538 1.00 0.00 C ATOM 221 O PHE A 13 8.598 3.270 -2.522 1.00 0.00 O ATOM 222 CB PHE A 13 10.039 5.869 -3.722 1.00 0.00 C ATOM 223 CG PHE A 13 10.519 6.442 -5.024 1.00 0.00 C ATOM 224 CD1 PHE A 13 10.128 7.707 -5.432 1.00 0.00 C ATOM 225 CD2 PHE A 13 11.372 5.715 -5.837 1.00 0.00 C ATOM 226 CE1 PHE A 13 10.578 8.235 -6.626 1.00 0.00 C ATOM 227 CE2 PHE A 13 11.824 6.237 -7.033 1.00 0.00 C ATOM 228 CZ PHE A 13 11.427 7.499 -7.428 1.00 0.00 C ATOM 0 H PHE A 13 8.037 7.331 -3.778 1.00 0.00 H new ATOM 0 HA PHE A 13 8.517 4.690 -4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.091 6.642 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.716 5.071 -3.416 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.463 8.287 -4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.688 4.728 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.266 9.223 -6.932 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.487 5.659 -7.659 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.780 7.910 -8.363 1.00 0.00 H new ATOM 238 N LYS A 14 7.788 5.113 -1.520 1.00 0.00 N ATOM 239 CA LYS A 14 7.447 4.439 -0.276 1.00 0.00 C ATOM 240 C LYS A 14 6.166 3.632 -0.445 1.00 0.00 C ATOM 241 O LYS A 14 6.028 2.545 0.114 1.00 0.00 O ATOM 242 CB LYS A 14 7.289 5.454 0.856 1.00 0.00 C ATOM 243 CG LYS A 14 8.544 6.272 1.110 1.00 0.00 C ATOM 244 CD LYS A 14 8.354 7.270 2.240 1.00 0.00 C ATOM 245 CE LYS A 14 9.620 8.079 2.475 1.00 0.00 C ATOM 246 NZ LYS A 14 9.460 9.067 3.573 1.00 0.00 N ATOM 0 H LYS A 14 7.565 6.108 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 14 8.257 3.757 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.466 6.128 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.015 4.928 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.370 5.603 1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.821 6.804 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.529 7.941 2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.081 6.742 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.442 7.404 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.892 8.600 1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.347 9.595 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.694 9.729 3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.227 8.570 4.456 1.00 0.00 H new ATOM 260 N GLU A 15 5.237 4.165 -1.231 1.00 0.00 N ATOM 261 CA GLU A 15 4.007 3.451 -1.545 1.00 0.00 C ATOM 262 C GLU A 15 4.319 2.267 -2.452 1.00 0.00 C ATOM 263 O GLU A 15 3.790 1.172 -2.268 1.00 0.00 O ATOM 264 CB GLU A 15 2.993 4.376 -2.222 1.00 0.00 C ATOM 265 CG GLU A 15 2.573 5.561 -1.367 1.00 0.00 C ATOM 266 CD GLU A 15 2.015 5.145 -0.021 1.00 0.00 C ATOM 267 OE1 GLU A 15 0.919 4.548 0.020 1.00 0.00 O ATOM 268 OE2 GLU A 15 2.665 5.422 1.007 1.00 0.00 O ATOM 0 H GLU A 15 5.313 5.087 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 15 3.569 3.091 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.420 4.746 -3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.107 3.798 -2.484 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.432 6.215 -1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.822 6.142 -1.903 1.00 0.00 H new ATOM 469 N VAL A 30 -11.307 -3.478 0.017 1.00 0.00 N ATOM 470 CA VAL A 30 -12.450 -2.965 -0.710 1.00 0.00 C ATOM 471 C VAL A 30 -12.897 -1.679 -0.050 1.00 0.00 C ATOM 472 O VAL A 30 -13.598 -1.691 0.963 1.00 0.00 O ATOM 473 CB VAL A 30 -13.624 -3.969 -0.730 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.772 -3.447 -1.580 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.163 -5.328 -1.228 1.00 0.00 C ATOM 0 HA VAL A 30 -12.152 -2.793 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.985 -4.084 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.586 -4.172 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.127 -2.502 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.427 -3.292 -2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.006 -6.019 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.767 -5.230 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.384 -5.712 -0.569 1.00 0.00 H new ATOM 485 N CYS A 31 -12.458 -0.574 -0.614 1.00 0.00 N ATOM 486 CA CYS A 31 -12.732 0.728 -0.047 1.00 0.00 C ATOM 487 C CYS A 31 -13.766 1.483 -0.864 1.00 0.00 C ATOM 488 O CYS A 31 -13.638 1.617 -2.080 1.00 0.00 O ATOM 489 CB CYS A 31 -11.436 1.531 0.065 1.00 0.00 C ATOM 490 SG CYS A 31 -10.365 1.420 -1.389 1.00 0.00 S ATOM 0 H CYS A 31 -11.906 -0.553 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.147 0.586 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.685 2.578 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.882 1.185 0.938 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.297 2.135 -1.197 1.00 0.00 H new ATOM 496 N VAL A 32 -14.795 1.958 -0.183 1.00 0.00 N ATOM 497 CA VAL A 32 -15.843 2.742 -0.812 1.00 0.00 C ATOM 498 C VAL A 32 -16.088 4.003 -0.018 1.00 0.00 C ATOM 499 O VAL A 32 -15.636 4.126 1.117 1.00 0.00 O ATOM 500 CB VAL A 32 -17.167 1.963 -0.940 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.084 0.969 -2.080 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.521 1.260 0.364 1.00 0.00 C ATOM 0 H VAL A 32 -14.927 1.812 0.818 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.499 2.983 -1.818 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.961 2.677 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.026 0.426 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.892 1.500 -3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.274 0.265 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.460 0.719 0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.729 0.558 0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.628 1.999 1.158 1.00 0.00 H new ATOM 512 N TYR A 33 -16.797 4.935 -0.609 1.00 0.00 N ATOM 513 CA TYR A 33 -17.025 6.218 0.034 1.00 0.00 C ATOM 514 C TYR A 33 -18.346 6.211 0.786 1.00 0.00 C ATOM 515 O TYR A 33 -19.398 6.551 0.245 1.00 0.00 O ATOM 516 CB TYR A 33 -16.951 7.342 -1.000 1.00 0.00 C ATOM 517 CG TYR A 33 -15.641 7.322 -1.755 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.442 7.589 -1.105 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.596 7.002 -3.105 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.238 7.538 -1.779 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.396 6.955 -3.786 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.220 7.221 -3.119 1.00 0.00 C ATOM 523 OH TYR A 33 -12.020 7.159 -3.790 1.00 0.00 O ATOM 0 H TYR A 33 -17.226 4.835 -1.529 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.242 6.398 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.778 7.244 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.069 8.304 -0.501 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.452 7.841 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.514 6.786 -3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.315 7.746 -1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.379 6.711 -4.838 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.181 6.922 -4.727 1.00 0.00 H new ATOM 533 N ARG A 34 -18.266 5.819 2.049 1.00 0.00 N ATOM 534 CA ARG A 34 -19.434 5.667 2.899 1.00 0.00 C ATOM 535 C ARG A 34 -19.608 6.923 3.735 1.00 0.00 C ATOM 536 O ARG A 34 -18.798 7.197 4.618 1.00 0.00 O ATOM 537 CB ARG A 34 -19.273 4.435 3.802 1.00 0.00 C ATOM 538 CG ARG A 34 -20.448 4.196 4.736 1.00 0.00 C ATOM 539 CD ARG A 34 -20.261 2.949 5.588 1.00 0.00 C ATOM 540 NE ARG A 34 -19.200 3.105 6.585 1.00 0.00 N ATOM 541 CZ ARG A 34 -18.935 2.207 7.536 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.667 1.103 7.636 1.00 0.00 N ATOM 543 NH2 ARG A 34 -17.944 2.420 8.395 1.00 0.00 N ATOM 0 H ARG A 34 -17.385 5.597 2.513 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.321 5.522 2.282 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.135 3.554 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.367 4.549 4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.575 5.062 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.362 4.100 4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -21.198 2.714 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.026 2.103 4.942 1.00 0.00 H new ATOM 0 HE ARG A 34 -18.630 3.950 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.435 0.939 6.985 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.461 0.419 8.364 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.385 3.271 8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.742 1.733 9.121 1.00 0.00 H new ATOM 557 N ASN A 35 -20.651 7.691 3.434 1.00 0.00 N ATOM 558 CA ASN A 35 -20.882 8.984 4.077 1.00 0.00 C ATOM 559 C ASN A 35 -19.754 9.944 3.694 1.00 0.00 C ATOM 560 O ASN A 35 -19.338 10.802 4.470 1.00 0.00 O ATOM 561 CB ASN A 35 -20.987 8.832 5.603 1.00 0.00 C ATOM 562 CG ASN A 35 -21.612 10.037 6.288 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.831 10.109 6.445 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.789 10.980 6.713 1.00 0.00 N ATOM 0 H ASN A 35 -21.357 7.438 2.742 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.831 9.392 3.730 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.578 7.946 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.991 8.666 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.159 11.803 7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.784 10.885 6.565 1.00 0.00 H new ATOM 571 N GLY A 36 -19.238 9.760 2.487 1.00 0.00 N ATOM 572 CA GLY A 36 -18.198 10.631 1.978 1.00 0.00 C ATOM 573 C GLY A 36 -16.800 10.184 2.362 1.00 0.00 C ATOM 574 O GLY A 36 -15.830 10.552 1.702 1.00 0.00 O ATOM 0 H GLY A 36 -19.523 9.018 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.272 10.677 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.365 11.641 2.352 1.00 0.00 H new ATOM 578 N VAL A 37 -16.686 9.373 3.405 1.00 0.00 N ATOM 579 CA VAL A 37 -15.378 8.929 3.866 1.00 0.00 C ATOM 580 C VAL A 37 -15.084 7.536 3.344 1.00 0.00 C ATOM 581 O VAL A 37 -15.970 6.688 3.242 1.00 0.00 O ATOM 582 CB VAL A 37 -15.260 8.963 5.410 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.231 7.998 6.069 1.00 0.00 C ATOM 584 CG2 VAL A 37 -13.833 8.675 5.857 1.00 0.00 C ATOM 0 H VAL A 37 -17.474 9.012 3.943 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.639 9.626 3.471 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.524 9.971 5.731 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.118 8.051 7.152 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.252 8.267 5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.021 6.983 5.731 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -13.779 8.705 6.945 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.534 7.687 5.506 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.162 9.426 5.440 1.00 0.00 H new ATOM 594 N ARG A 38 -13.837 7.323 2.987 1.00 0.00 N ATOM 595 CA ARG A 38 -13.421 6.082 2.377 1.00 0.00 C ATOM 596 C ARG A 38 -13.307 4.982 3.426 1.00 0.00 C ATOM 597 O ARG A 38 -12.436 5.016 4.297 1.00 0.00 O ATOM 598 CB ARG A 38 -12.094 6.290 1.656 1.00 0.00 C ATOM 599 CG ARG A 38 -11.633 5.079 0.867 1.00 0.00 C ATOM 600 CD ARG A 38 -10.311 5.343 0.167 1.00 0.00 C ATOM 601 NE ARG A 38 -9.204 5.456 1.111 1.00 0.00 N ATOM 602 CZ ARG A 38 -7.924 5.524 0.754 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.584 5.539 -0.531 1.00 0.00 N ATOM 604 NH2 ARG A 38 -6.984 5.591 1.685 1.00 0.00 N ATOM 0 H ARG A 38 -13.086 8.002 3.111 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.170 5.769 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.187 7.140 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.329 6.548 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.528 4.225 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.390 4.814 0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.106 4.536 -0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.386 6.262 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.425 5.485 2.106 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.306 5.498 -1.250 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.601 5.591 -0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.242 5.590 2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.002 5.643 1.415 1.00 0.00 H new ATOM 618 N VAL A 39 -14.207 4.024 3.341 1.00 0.00 N ATOM 619 CA VAL A 39 -14.252 2.916 4.272 1.00 0.00 C ATOM 620 C VAL A 39 -13.744 1.651 3.590 1.00 0.00 C ATOM 621 O VAL A 39 -14.071 1.391 2.431 1.00 0.00 O ATOM 622 CB VAL A 39 -15.686 2.716 4.807 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.611 2.224 3.715 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.710 1.780 6.001 1.00 0.00 C ATOM 0 H VAL A 39 -14.930 3.992 2.622 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.607 3.138 5.122 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.047 3.688 5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.614 2.092 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.640 2.954 2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.246 1.271 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.736 1.663 6.351 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.313 0.808 5.709 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.099 2.196 6.802 1.00 0.00 H new ATOM 634 N CYS A 40 -12.922 0.887 4.282 1.00 0.00 N ATOM 635 CA CYS A 40 -12.334 -0.302 3.697 1.00 0.00 C ATOM 636 C CYS A 40 -12.688 -1.539 4.500 1.00 0.00 C ATOM 637 O CYS A 40 -12.411 -1.623 5.701 1.00 0.00 O ATOM 638 CB CYS A 40 -10.819 -0.145 3.590 1.00 0.00 C ATOM 639 SG CYS A 40 -10.013 0.351 5.130 1.00 0.00 S ATOM 0 H CYS A 40 -12.647 1.067 5.247 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.744 -0.427 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.390 -1.090 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.595 0.595 2.822 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.622 -0.203 6.136 1.00 0.00 H new ATOM 645 N HIS A 41 -13.308 -2.495 3.833 1.00 0.00 N ATOM 646 CA HIS A 41 -13.707 -3.727 4.487 1.00 0.00 C ATOM 647 C HIS A 41 -12.579 -4.735 4.422 1.00 0.00 C ATOM 648 O HIS A 41 -11.639 -4.586 3.639 1.00 0.00 O ATOM 649 CB HIS A 41 -15.016 -4.280 3.880 1.00 0.00 C ATOM 650 CG HIS A 41 -14.905 -5.400 2.875 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.903 -6.330 2.703 1.00 0.00 N ATOM 652 CD2 HIS A 41 -13.957 -5.708 1.960 1.00 0.00 C ATOM 653 CE1 HIS A 41 -15.572 -7.152 1.729 1.00 0.00 C ATOM 654 NE2 HIS A 41 -14.400 -6.800 1.263 1.00 0.00 N ATOM 0 H HIS A 41 -13.545 -2.442 2.842 1.00 0.00 H new ATOM 0 HA HIS A 41 -13.912 -3.520 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -15.646 -4.626 4.700 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -15.540 -3.452 3.403 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -16.766 -6.376 3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.023 -5.188 1.808 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.168 -7.979 1.373 1.00 0.00 H new