USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 156:sc= 0.937 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -141:sc= 0.957 (180deg=-0.316) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0811 (180deg=-0.0811) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -100:sc= 1.22 USER MOD Single : A 16 SER OG : rot -59:sc= -1.75! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= 1.34 (180deg=1.08) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.225 7.517 0.708 1.00 0.00 N ATOM 2 CA GLY A 1 6.405 8.648 0.296 1.00 0.00 C ATOM 3 C GLY A 1 5.892 8.531 -1.130 1.00 0.00 C ATOM 4 O GLY A 1 5.477 9.521 -1.730 1.00 0.00 O ATOM 0 H2 GLY A 1 7.543 7.658 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.556 8.738 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.988 9.564 0.391 1.00 0.00 H new ATOM 8 N ILE A 2 5.909 7.320 -1.672 1.00 0.00 N ATOM 9 CA ILE A 2 5.436 7.077 -3.031 1.00 0.00 C ATOM 10 C ILE A 2 4.332 6.024 -3.006 1.00 0.00 C ATOM 11 O ILE A 2 4.509 4.953 -2.435 1.00 0.00 O ATOM 12 CB ILE A 2 6.586 6.596 -3.950 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.723 7.624 -3.959 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.077 6.349 -5.364 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.946 7.174 -4.731 1.00 0.00 C ATOM 0 H ILE A 2 6.246 6.487 -1.190 1.00 0.00 H new ATOM 0 HA ILE A 2 5.050 8.015 -3.429 1.00 0.00 H new ATOM 0 HB ILE A 2 6.971 5.655 -3.558 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.355 8.555 -4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.013 7.841 -2.931 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.901 6.012 -5.993 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.300 5.585 -5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.666 7.273 -5.769 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.707 7.953 -4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.340 6.259 -4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.672 6.985 -5.769 1.00 0.00 H new ATOM 27 N PRO A 3 3.170 6.315 -3.602 1.00 0.00 N ATOM 28 CA PRO A 3 2.039 5.383 -3.620 1.00 0.00 C ATOM 29 C PRO A 3 2.353 4.069 -4.336 1.00 0.00 C ATOM 30 O PRO A 3 2.756 4.061 -5.498 1.00 0.00 O ATOM 31 CB PRO A 3 0.943 6.150 -4.371 1.00 0.00 C ATOM 32 CG PRO A 3 1.655 7.226 -5.117 1.00 0.00 C ATOM 33 CD PRO A 3 2.856 7.579 -4.288 1.00 0.00 C ATOM 0 HA PRO A 3 1.758 5.087 -2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.399 5.494 -5.051 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.212 6.569 -3.679 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.952 6.883 -6.108 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.011 8.094 -5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.687 7.920 -4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.637 8.378 -3.580 1.00 0.00 H new ATOM 41 N CYS A 4 2.146 2.960 -3.633 1.00 0.00 N ATOM 42 CA CYS A 4 2.380 1.635 -4.192 1.00 0.00 C ATOM 43 C CYS A 4 1.216 1.250 -5.099 1.00 0.00 C ATOM 44 O CYS A 4 1.377 0.490 -6.050 1.00 0.00 O ATOM 45 CB CYS A 4 2.555 0.591 -3.080 1.00 0.00 C ATOM 46 SG CYS A 4 3.906 0.973 -1.911 1.00 0.00 S ATOM 0 H CYS A 4 1.814 2.954 -2.668 1.00 0.00 H new ATOM 0 HA CYS A 4 3.300 1.661 -4.775 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.621 0.506 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.745 -0.381 -3.535 1.00 0.00 H new ATOM 51 N GLY A 5 0.042 1.798 -4.797 1.00 0.00 N ATOM 52 CA GLY A 5 -1.136 1.524 -5.596 1.00 0.00 C ATOM 53 C GLY A 5 -2.130 0.615 -4.905 1.00 0.00 C ATOM 54 O GLY A 5 -3.337 0.837 -4.984 1.00 0.00 O ATOM 0 H GLY A 5 -0.113 2.429 -4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.626 2.466 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.830 1.067 -6.537 1.00 0.00 H new ATOM 58 N GLU A 6 -1.630 -0.409 -4.235 1.00 0.00 N ATOM 59 CA GLU A 6 -2.493 -1.359 -3.545 1.00 0.00 C ATOM 60 C GLU A 6 -3.158 -0.715 -2.329 1.00 0.00 C ATOM 61 O GLU A 6 -2.510 -0.002 -1.559 1.00 0.00 O ATOM 62 CB GLU A 6 -1.692 -2.588 -3.110 1.00 0.00 C ATOM 63 CG GLU A 6 -0.919 -3.255 -4.237 1.00 0.00 C ATOM 64 CD GLU A 6 -0.170 -4.489 -3.775 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.821 -5.496 -3.446 1.00 0.00 O ATOM 66 OE2 GLU A 6 1.076 -4.442 -3.707 1.00 0.00 O ATOM 0 H GLU A 6 -0.633 -0.606 -4.153 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.273 -1.669 -4.240 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.992 -2.294 -2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.374 -3.316 -2.671 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.610 -3.530 -5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.212 -2.542 -4.660 1.00 0.00 H new ATOM 73 N SER A 7 -4.447 -0.976 -2.160 1.00 0.00 N ATOM 74 CA SER A 7 -5.193 -0.440 -1.033 1.00 0.00 C ATOM 75 C SER A 7 -5.470 -1.560 -0.036 1.00 0.00 C ATOM 76 O SER A 7 -5.969 -2.624 -0.413 1.00 0.00 O ATOM 77 CB SER A 7 -6.505 0.171 -1.502 1.00 0.00 C ATOM 78 OG SER A 7 -6.464 0.458 -2.891 1.00 0.00 O ATOM 0 H SER A 7 -4.998 -1.557 -2.792 1.00 0.00 H new ATOM 0 HA SER A 7 -4.602 0.341 -0.555 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.325 -0.516 -1.293 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.705 1.086 -0.944 1.00 0.00 H new ATOM 0 HG SER A 7 -7.319 0.848 -3.170 1.00 0.00 H new ATOM 84 N CYS A 8 -5.149 -1.326 1.226 1.00 0.00 N ATOM 85 CA CYS A 8 -5.348 -2.344 2.261 1.00 0.00 C ATOM 86 C CYS A 8 -6.815 -2.536 2.595 1.00 0.00 C ATOM 87 O CYS A 8 -7.205 -3.559 3.153 1.00 0.00 O ATOM 88 CB CYS A 8 -4.533 -2.040 3.521 1.00 0.00 C ATOM 89 SG CYS A 8 -4.762 -0.364 4.198 1.00 0.00 S ATOM 0 H CYS A 8 -4.752 -0.449 1.563 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.981 -3.284 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.797 -2.766 4.290 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.476 -2.184 3.296 1.00 0.00 H new ATOM 94 N VAL A 9 -7.618 -1.561 2.230 1.00 0.00 N ATOM 95 CA VAL A 9 -9.054 -1.627 2.464 1.00 0.00 C ATOM 96 C VAL A 9 -9.680 -2.714 1.604 1.00 0.00 C ATOM 97 O VAL A 9 -10.507 -3.493 2.068 1.00 0.00 O ATOM 98 CB VAL A 9 -9.753 -0.285 2.171 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.812 0.569 3.427 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.049 0.467 1.050 1.00 0.00 C ATOM 0 H VAL A 9 -7.305 -0.707 1.768 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.193 -1.859 3.520 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.771 -0.500 1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.309 1.513 3.202 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.370 0.041 4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.800 0.767 3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.564 1.410 0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.017 0.668 1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.061 -0.137 0.143 1.00 0.00 H new ATOM 110 N TRP A 10 -9.268 -2.753 0.345 1.00 0.00 N ATOM 111 CA TRP A 10 -9.769 -3.741 -0.598 1.00 0.00 C ATOM 112 C TRP A 10 -9.094 -5.092 -0.381 1.00 0.00 C ATOM 113 O TRP A 10 -9.757 -6.128 -0.362 1.00 0.00 O ATOM 114 CB TRP A 10 -9.546 -3.276 -2.041 1.00 0.00 C ATOM 115 CG TRP A 10 -10.438 -2.146 -2.462 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.569 -0.926 -1.859 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.332 -2.136 -3.581 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.485 -0.160 -2.537 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.968 -0.879 -3.597 1.00 0.00 C ATOM 120 CE3 TRP A 10 -11.656 -3.066 -4.573 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.907 -0.532 -4.566 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -12.588 -2.720 -5.533 1.00 0.00 C ATOM 123 CH2 TRP A 10 -13.203 -1.462 -5.524 1.00 0.00 C ATOM 0 H TRP A 10 -8.584 -2.107 -0.048 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.839 -3.852 -0.424 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.507 -2.967 -2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.704 -4.120 -2.712 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.030 -0.611 -0.978 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.761 0.791 -2.291 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.186 -4.038 -4.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.384 0.437 -4.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.846 -3.432 -6.303 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.926 -1.221 -6.289 1.00 0.00 H new ATOM 134 N ILE A 11 -7.771 -5.078 -0.232 1.00 0.00 N ATOM 135 CA ILE A 11 -7.014 -6.309 -0.034 1.00 0.00 C ATOM 136 C ILE A 11 -5.569 -5.979 0.347 1.00 0.00 C ATOM 137 O ILE A 11 -4.965 -5.089 -0.248 1.00 0.00 O ATOM 138 CB ILE A 11 -7.045 -7.186 -1.322 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.382 -8.547 -1.091 1.00 0.00 C ATOM 140 CG2 ILE A 11 -6.388 -6.469 -2.496 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.230 -9.505 -0.282 1.00 0.00 C ATOM 0 H ILE A 11 -7.204 -4.230 -0.245 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.475 -6.874 0.777 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.093 -7.357 -1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.157 -9.001 -2.056 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.431 -8.396 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.426 -7.107 -3.379 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.919 -5.539 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.349 -6.248 -2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.697 -10.448 -0.158 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.434 -9.072 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.171 -9.686 -0.802 1.00 0.00 H new ATOM 153 N PRO A 12 -4.999 -6.666 1.361 1.00 0.00 N ATOM 154 CA PRO A 12 -3.629 -6.414 1.807 1.00 0.00 C ATOM 155 C PRO A 12 -2.650 -6.352 0.648 1.00 0.00 C ATOM 156 O PRO A 12 -2.693 -7.171 -0.271 1.00 0.00 O ATOM 157 CB PRO A 12 -3.294 -7.591 2.721 1.00 0.00 C ATOM 158 CG PRO A 12 -4.471 -8.514 2.666 1.00 0.00 C ATOM 159 CD PRO A 12 -5.638 -7.709 2.164 1.00 0.00 C ATOM 0 HA PRO A 12 -3.551 -5.450 2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.388 -8.096 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.113 -7.252 3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.270 -9.356 2.004 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.683 -8.927 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.320 -8.316 1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.220 -7.287 2.984 1.00 0.00 H new ATOM 167 N CYS A 13 -1.793 -5.356 0.699 1.00 0.00 N ATOM 168 CA CYS A 13 -0.812 -5.127 -0.348 1.00 0.00 C ATOM 169 C CYS A 13 0.294 -6.167 -0.328 1.00 0.00 C ATOM 170 O CYS A 13 0.976 -6.349 0.683 1.00 0.00 O ATOM 171 CB CYS A 13 -0.194 -3.744 -0.182 1.00 0.00 C ATOM 172 SG CYS A 13 -1.367 -2.457 0.353 1.00 0.00 S ATOM 0 H CYS A 13 -1.753 -4.682 1.463 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.332 -5.201 -1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.616 -3.806 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.251 -3.442 -1.130 1.00 0.00 H new ATOM 177 N ILE A 14 0.504 -6.814 -1.462 1.00 0.00 N ATOM 178 CA ILE A 14 1.563 -7.798 -1.584 1.00 0.00 C ATOM 179 C ILE A 14 2.902 -7.088 -1.420 1.00 0.00 C ATOM 180 O ILE A 14 3.829 -7.596 -0.778 1.00 0.00 O ATOM 181 CB ILE A 14 1.516 -8.518 -2.953 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.141 -9.162 -3.172 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.619 -9.565 -3.050 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.239 -10.178 -2.112 1.00 0.00 C ATOM 0 H ILE A 14 -0.045 -6.675 -2.310 1.00 0.00 H new ATOM 0 HA ILE A 14 1.431 -8.555 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 14 1.680 -7.777 -3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.616 -8.378 -3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.130 -9.648 -4.148 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.567 -10.059 -4.020 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.590 -9.082 -2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.490 -10.304 -2.259 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.224 -10.588 -2.337 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.495 -10.983 -2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.262 -9.694 -1.136 1.00 0.00 H new ATOM 196 N SER A 15 2.973 -5.888 -1.985 1.00 0.00 N ATOM 197 CA SER A 15 4.165 -5.059 -1.916 1.00 0.00 C ATOM 198 C SER A 15 4.516 -4.680 -0.479 1.00 0.00 C ATOM 199 O SER A 15 5.629 -4.230 -0.201 1.00 0.00 O ATOM 200 CB SER A 15 3.975 -3.807 -2.762 1.00 0.00 C ATOM 201 OG SER A 15 2.793 -3.118 -2.401 1.00 0.00 O ATOM 0 H SER A 15 2.204 -5.464 -2.504 1.00 0.00 H new ATOM 0 HA SER A 15 4.998 -5.641 -2.310 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.835 -3.148 -2.639 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.932 -4.081 -3.816 1.00 0.00 H new ATOM 0 HG SER A 15 2.083 -3.328 -3.043 1.00 0.00 H new ATOM 207 N SER A 16 3.581 -4.875 0.442 1.00 0.00 N ATOM 208 CA SER A 16 3.843 -4.570 1.839 1.00 0.00 C ATOM 209 C SER A 16 4.965 -5.462 2.348 1.00 0.00 C ATOM 210 O SER A 16 5.794 -5.043 3.159 1.00 0.00 O ATOM 211 CB SER A 16 2.587 -4.750 2.690 1.00 0.00 C ATOM 212 OG SER A 16 1.628 -3.753 2.386 1.00 0.00 O ATOM 0 H SER A 16 2.647 -5.238 0.249 1.00 0.00 H new ATOM 0 HA SER A 16 4.145 -3.526 1.918 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.161 -5.737 2.513 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.848 -4.700 3.747 1.00 0.00 H new ATOM 0 HG SER A 16 2.013 -2.867 2.552 1.00 0.00 H new ATOM 218 N ALA A 17 4.999 -6.689 1.832 1.00 0.00 N ATOM 219 CA ALA A 17 6.022 -7.652 2.200 1.00 0.00 C ATOM 220 C ALA A 17 7.409 -7.163 1.803 1.00 0.00 C ATOM 221 O ALA A 17 8.413 -7.624 2.341 1.00 0.00 O ATOM 222 CB ALA A 17 5.731 -9.002 1.565 1.00 0.00 C ATOM 0 H ALA A 17 4.322 -7.037 1.153 1.00 0.00 H new ATOM 0 HA ALA A 17 6.005 -7.764 3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.506 -9.713 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.762 -9.365 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.715 -8.898 0.480 1.00 0.00 H new ATOM 228 N ILE A 18 7.465 -6.229 0.861 1.00 0.00 N ATOM 229 CA ILE A 18 8.742 -5.701 0.416 1.00 0.00 C ATOM 230 C ILE A 18 8.934 -4.237 0.813 1.00 0.00 C ATOM 231 O ILE A 18 9.785 -3.550 0.248 1.00 0.00 O ATOM 232 CB ILE A 18 8.952 -5.863 -1.111 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.816 -5.207 -1.903 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.071 -7.338 -1.470 1.00 0.00 C ATOM 235 CD1 ILE A 18 8.019 -5.242 -3.404 1.00 0.00 C ATOM 0 H ILE A 18 6.650 -5.828 0.397 1.00 0.00 H new ATOM 0 HA ILE A 18 9.497 -6.298 0.927 1.00 0.00 H new ATOM 0 HB ILE A 18 9.879 -5.357 -1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.879 -5.709 -1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.714 -4.170 -1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.218 -7.440 -2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.921 -7.773 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.159 -7.858 -1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.175 -4.759 -3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.938 -4.715 -3.659 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.090 -6.277 -3.737 1.00 0.00 H new ATOM 247 N GLY A 19 8.186 -3.760 1.813 1.00 0.00 N ATOM 248 CA GLY A 19 8.389 -2.389 2.252 1.00 0.00 C ATOM 249 C GLY A 19 7.161 -1.490 2.241 1.00 0.00 C ATOM 250 O GLY A 19 7.112 -0.521 3.000 1.00 0.00 O ATOM 0 H GLY A 19 7.465 -4.282 2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.789 -2.410 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.151 -1.936 1.618 1.00 0.00 H new ATOM 254 N CYS A 20 6.188 -1.756 1.376 1.00 0.00 N ATOM 255 CA CYS A 20 5.009 -0.888 1.310 1.00 0.00 C ATOM 256 C CYS A 20 4.216 -0.881 2.615 1.00 0.00 C ATOM 257 O CYS A 20 3.921 -1.921 3.196 1.00 0.00 O ATOM 258 CB CYS A 20 4.093 -1.263 0.148 1.00 0.00 C ATOM 259 SG CYS A 20 4.757 -0.824 -1.493 1.00 0.00 S ATOM 0 H CYS A 20 6.186 -2.542 0.726 1.00 0.00 H new ATOM 0 HA CYS A 20 5.390 0.120 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.907 -2.337 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.131 -0.769 0.283 1.00 0.00 H new ATOM 264 N SER A 21 3.864 0.315 3.049 1.00 0.00 N ATOM 265 CA SER A 21 3.097 0.507 4.266 1.00 0.00 C ATOM 266 C SER A 21 1.802 1.231 3.926 1.00 0.00 C ATOM 267 O SER A 21 1.832 2.324 3.361 1.00 0.00 O ATOM 268 CB SER A 21 3.924 1.317 5.275 1.00 0.00 C ATOM 269 OG SER A 21 3.182 1.626 6.446 1.00 0.00 O ATOM 0 H SER A 21 4.102 1.182 2.567 1.00 0.00 H new ATOM 0 HA SER A 21 2.858 -0.457 4.714 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.815 0.753 5.549 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.263 2.241 4.807 1.00 0.00 H new ATOM 0 HG SER A 21 3.798 1.782 7.192 1.00 0.00 H new ATOM 275 N CYS A 22 0.670 0.616 4.243 1.00 0.00 N ATOM 276 CA CYS A 22 -0.620 1.215 3.936 1.00 0.00 C ATOM 277 C CYS A 22 -0.860 2.456 4.781 1.00 0.00 C ATOM 278 O CYS A 22 -0.672 2.442 5.999 1.00 0.00 O ATOM 279 CB CYS A 22 -1.762 0.218 4.142 1.00 0.00 C ATOM 280 SG CYS A 22 -3.300 0.711 3.297 1.00 0.00 S ATOM 0 H CYS A 22 0.619 -0.290 4.709 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.599 1.503 2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.452 -0.761 3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.958 0.114 5.209 1.00 0.00 H new ATOM 285 N LYS A 23 -1.272 3.527 4.120 1.00 0.00 N ATOM 286 CA LYS A 23 -1.550 4.789 4.774 1.00 0.00 C ATOM 287 C LYS A 23 -2.736 5.441 4.085 1.00 0.00 C ATOM 288 O LYS A 23 -2.787 5.510 2.858 1.00 0.00 O ATOM 289 CB LYS A 23 -0.321 5.708 4.724 1.00 0.00 C ATOM 290 CG LYS A 23 0.941 5.047 5.255 1.00 0.00 C ATOM 291 CD LYS A 23 2.120 5.999 5.309 1.00 0.00 C ATOM 292 CE LYS A 23 3.394 5.261 5.686 1.00 0.00 C ATOM 293 NZ LYS A 23 3.213 4.418 6.903 1.00 0.00 N ATOM 0 H LYS A 23 -1.422 3.542 3.111 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.787 4.614 5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.153 6.024 3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.524 6.608 5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.749 4.656 6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.195 4.196 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.248 6.482 4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.923 6.788 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.708 4.632 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.193 5.982 5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.068 4.472 7.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.395 4.762 7.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.050 3.431 6.620 1.00 0.00 H new ATOM 307 N SER A 24 -3.705 5.882 4.872 1.00 0.00 N ATOM 308 CA SER A 24 -4.907 6.497 4.329 1.00 0.00 C ATOM 309 C SER A 24 -5.613 5.533 3.371 1.00 0.00 C ATOM 310 O SER A 24 -6.196 5.957 2.366 1.00 0.00 O ATOM 311 CB SER A 24 -4.561 7.811 3.622 1.00 0.00 C ATOM 312 OG SER A 24 -3.924 8.710 4.514 1.00 0.00 O ATOM 0 H SER A 24 -3.683 5.826 5.890 1.00 0.00 H new ATOM 0 HA SER A 24 -5.587 6.721 5.151 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.908 7.611 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.469 8.266 3.226 1.00 0.00 H new ATOM 0 HG SER A 24 -3.710 9.542 4.042 1.00 0.00 H new ATOM 318 N LYS A 25 -5.558 4.235 3.719 1.00 0.00 N ATOM 319 CA LYS A 25 -6.178 3.137 2.955 1.00 0.00 C ATOM 320 C LYS A 25 -5.310 2.660 1.782 1.00 0.00 C ATOM 321 O LYS A 25 -5.542 1.569 1.249 1.00 0.00 O ATOM 322 CB LYS A 25 -7.570 3.516 2.428 1.00 0.00 C ATOM 323 CG LYS A 25 -8.529 4.016 3.500 1.00 0.00 C ATOM 324 CD LYS A 25 -9.855 4.466 2.901 1.00 0.00 C ATOM 325 CE LYS A 25 -9.657 5.480 1.777 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.870 6.665 2.218 1.00 0.00 N ATOM 0 H LYS A 25 -5.072 3.913 4.556 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.274 2.316 3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.460 4.288 1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.010 2.647 1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.708 3.224 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.072 4.846 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.393 3.599 2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.475 4.906 3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.148 4.999 0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.630 5.808 1.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.918 7.405 1.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.263 7.031 3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.878 6.388 2.365 1.00 0.00 H new ATOM 340 N VAL A 26 -4.324 3.455 1.373 1.00 0.00 N ATOM 341 CA VAL A 26 -3.468 3.072 0.254 1.00 0.00 C ATOM 342 C VAL A 26 -2.008 2.892 0.683 1.00 0.00 C ATOM 343 O VAL A 26 -1.457 3.698 1.426 1.00 0.00 O ATOM 344 CB VAL A 26 -3.574 4.099 -0.902 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.321 5.514 -0.405 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.625 3.747 -2.041 1.00 0.00 C ATOM 0 H VAL A 26 -4.100 4.357 1.793 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.824 2.107 -0.105 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.592 4.055 -1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.402 6.212 -1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.058 5.770 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.321 5.576 0.024 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.722 4.485 -2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.599 3.744 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.874 2.760 -2.430 1.00 0.00 H new ATOM 356 N CYS A 27 -1.395 1.815 0.218 1.00 0.00 N ATOM 357 CA CYS A 27 -0.011 1.506 0.553 1.00 0.00 C ATOM 358 C CYS A 27 0.972 2.475 -0.098 1.00 0.00 C ATOM 359 O CYS A 27 0.838 2.820 -1.273 1.00 0.00 O ATOM 360 CB CYS A 27 0.306 0.070 0.142 1.00 0.00 C ATOM 361 SG CYS A 27 -0.194 -1.165 1.385 1.00 0.00 S ATOM 0 H CYS A 27 -1.838 1.134 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 27 0.103 1.615 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.196 -0.150 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.377 -0.020 -0.039 1.00 0.00 H new ATOM 366 N TYR A 28 1.964 2.898 0.680 1.00 0.00 N ATOM 367 CA TYR A 28 2.998 3.817 0.216 1.00 0.00 C ATOM 368 C TYR A 28 4.385 3.275 0.539 1.00 0.00 C ATOM 369 O TYR A 28 4.560 2.498 1.480 1.00 0.00 O ATOM 370 CB TYR A 28 2.864 5.197 0.868 1.00 0.00 C ATOM 371 CG TYR A 28 1.948 6.165 0.151 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.663 5.804 -0.229 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.379 7.453 -0.141 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.164 6.697 -0.882 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.558 8.350 -0.792 1.00 0.00 C ATOM 376 CZ TYR A 28 0.287 7.968 -1.161 1.00 0.00 C ATOM 377 OH TYR A 28 -0.534 8.860 -1.811 1.00 0.00 O ATOM 0 H TYR A 28 2.074 2.612 1.653 1.00 0.00 H new ATOM 0 HA TYR A 28 2.869 3.913 -0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.500 5.065 1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.855 5.645 0.939 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.304 4.809 -0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.374 7.757 0.147 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.161 6.400 -1.173 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.910 9.347 -1.011 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.063 9.711 -1.929 1.00 0.00 H new ATOM 387 N ARG A 29 5.358 3.718 -0.233 1.00 0.00 N ATOM 388 CA ARG A 29 6.749 3.331 -0.054 1.00 0.00 C ATOM 389 C ARG A 29 7.634 4.559 -0.248 1.00 0.00 C ATOM 390 O ARG A 29 7.660 5.147 -1.326 1.00 0.00 O ATOM 391 CB ARG A 29 7.146 2.225 -1.048 1.00 0.00 C ATOM 392 CG ARG A 29 6.982 2.618 -2.513 1.00 0.00 C ATOM 393 CD ARG A 29 7.578 1.583 -3.451 1.00 0.00 C ATOM 394 NE ARG A 29 6.849 0.317 -3.411 1.00 0.00 N ATOM 395 CZ ARG A 29 7.157 -0.748 -4.151 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.194 -0.707 -4.983 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.425 -1.852 -4.059 1.00 0.00 N ATOM 0 H ARG A 29 5.207 4.362 -1.009 1.00 0.00 H new ATOM 0 HA ARG A 29 6.882 2.935 0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.185 1.948 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.542 1.339 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.923 2.744 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.461 3.582 -2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.572 1.972 -4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.620 1.409 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 29 6.054 0.244 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.756 0.141 -5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.427 -1.524 -5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.628 -1.884 -3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.659 -2.668 -4.625 1.00 0.00 H new ATOM 411 N ASN A 30 8.338 4.954 0.808 1.00 0.00 N ATOM 412 CA ASN A 30 9.219 6.129 0.772 1.00 0.00 C ATOM 413 C ASN A 30 8.466 7.364 0.256 1.00 0.00 C ATOM 414 O ASN A 30 8.991 8.150 -0.529 1.00 0.00 O ATOM 415 CB ASN A 30 10.453 5.850 -0.100 1.00 0.00 C ATOM 416 CG ASN A 30 11.564 6.860 0.121 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.092 6.988 1.224 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.927 7.585 -0.925 1.00 0.00 N ATOM 0 H ASN A 30 8.319 4.477 1.709 1.00 0.00 H new ATOM 0 HA ASN A 30 9.551 6.334 1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.828 4.850 0.117 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.161 5.860 -1.150 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.669 8.279 -0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.465 7.450 -1.824 1.00 0.00 H new TER 425 ASN A 30