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 23 LYS NZ :NH3+ -169:sc= 1.26 (180deg=-0.675) USER MOD Set 1.2: A 24 SER OG : rot -160:sc= 0.657 USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= 0.388 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0354 (180deg=-0.0354) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 122:sc= 1.25 USER MOD Single : A 16 SER OG : rot -117:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 139:sc= 0.752 (180deg=-1.13) USER MOD Single : A 30 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.651 5.356 0.708 1.00 0.00 N ATOM 2 CA GLY A 1 8.016 6.658 0.809 1.00 0.00 C ATOM 3 C GLY A 1 7.015 6.944 -0.301 1.00 0.00 C ATOM 4 O GLY A 1 6.102 7.746 -0.117 1.00 0.00 O ATOM 0 H2 GLY A 1 9.318 5.233 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.508 6.730 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.786 7.429 0.797 1.00 0.00 H new ATOM 8 N ILE A 2 7.181 6.304 -1.450 1.00 0.00 N ATOM 9 CA ILE A 2 6.281 6.524 -2.577 1.00 0.00 C ATOM 10 C ILE A 2 5.197 5.456 -2.617 1.00 0.00 C ATOM 11 O ILE A 2 5.502 4.267 -2.617 1.00 0.00 O ATOM 12 CB ILE A 2 7.056 6.520 -3.916 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.156 7.590 -3.905 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.111 6.738 -5.093 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.639 9.001 -3.703 1.00 0.00 C ATOM 0 H ILE A 2 7.927 5.631 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 2 5.817 7.501 -2.441 1.00 0.00 H new ATOM 0 HB ILE A 2 7.524 5.543 -4.033 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.867 7.357 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.702 7.545 -4.847 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.680 6.731 -6.023 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.369 5.940 -5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.608 7.699 -4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.476 9.699 -3.707 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.950 9.255 -4.509 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.118 9.064 -2.747 1.00 0.00 H new ATOM 27 N PRO A 3 3.914 5.855 -2.644 1.00 0.00 N ATOM 28 CA PRO A 3 2.799 4.909 -2.682 1.00 0.00 C ATOM 29 C PRO A 3 2.882 3.963 -3.867 1.00 0.00 C ATOM 30 O PRO A 3 3.090 4.386 -5.003 1.00 0.00 O ATOM 31 CB PRO A 3 1.565 5.800 -2.811 1.00 0.00 C ATOM 32 CG PRO A 3 1.994 7.103 -2.254 1.00 0.00 C ATOM 33 CD PRO A 3 3.443 7.250 -2.633 1.00 0.00 C ATOM 0 HA PRO A 3 2.789 4.270 -1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.251 5.896 -3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.719 5.390 -2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.398 7.919 -2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.868 7.127 -1.172 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.561 7.726 -3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.991 7.857 -1.913 1.00 0.00 H new ATOM 41 N CYS A 4 2.706 2.685 -3.586 1.00 0.00 N ATOM 42 CA CYS A 4 2.745 1.657 -4.607 1.00 0.00 C ATOM 43 C CYS A 4 1.514 1.747 -5.502 1.00 0.00 C ATOM 44 O CYS A 4 1.433 1.090 -6.537 1.00 0.00 O ATOM 45 CB CYS A 4 2.820 0.280 -3.952 1.00 0.00 C ATOM 46 SG CYS A 4 4.217 0.099 -2.801 1.00 0.00 S ATOM 0 H CYS A 4 2.532 2.332 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 4 3.631 1.808 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.890 0.091 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.899 -0.480 -4.730 1.00 0.00 H new ATOM 51 N GLY A 5 0.553 2.564 -5.086 1.00 0.00 N ATOM 52 CA GLY A 5 -0.662 2.726 -5.852 1.00 0.00 C ATOM 53 C GLY A 5 -1.813 1.946 -5.261 1.00 0.00 C ATOM 54 O GLY A 5 -2.964 2.372 -5.335 1.00 0.00 O ATOM 0 H GLY A 5 0.597 3.117 -4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.925 3.783 -5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.490 2.398 -6.877 1.00 0.00 H new ATOM 58 N GLU A 6 -1.505 0.805 -4.659 1.00 0.00 N ATOM 59 CA GLU A 6 -2.521 -0.019 -4.051 1.00 0.00 C ATOM 60 C GLU A 6 -2.887 0.524 -2.686 1.00 0.00 C ATOM 61 O GLU A 6 -2.031 0.979 -1.922 1.00 0.00 O ATOM 62 CB GLU A 6 -2.063 -1.467 -3.954 1.00 0.00 C ATOM 63 CG GLU A 6 -1.920 -2.142 -5.307 1.00 0.00 C ATOM 64 CD GLU A 6 -1.411 -3.569 -5.217 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.110 -4.034 -4.099 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.305 -4.230 -6.265 1.00 0.00 O ATOM 0 H GLU A 6 -0.557 0.436 -4.583 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.409 0.006 -4.683 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.106 -1.504 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.776 -2.027 -3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.887 -2.140 -5.810 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.238 -1.559 -5.926 1.00 0.00 H new ATOM 73 N SER A 7 -4.164 0.487 -2.406 1.00 0.00 N ATOM 74 CA SER A 7 -4.691 0.983 -1.148 1.00 0.00 C ATOM 75 C SER A 7 -5.179 -0.166 -0.272 1.00 0.00 C ATOM 76 O SER A 7 -5.872 -1.068 -0.739 1.00 0.00 O ATOM 77 CB SER A 7 -5.833 1.959 -1.418 1.00 0.00 C ATOM 78 OG SER A 7 -5.481 2.876 -2.440 1.00 0.00 O ATOM 0 H SER A 7 -4.872 0.114 -3.038 1.00 0.00 H new ATOM 0 HA SER A 7 -3.892 1.499 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.727 1.408 -1.710 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.077 2.502 -0.505 1.00 0.00 H new ATOM 0 HG SER A 7 -6.227 3.491 -2.599 1.00 0.00 H new ATOM 84 N CYS A 8 -4.830 -0.107 1.000 1.00 0.00 N ATOM 85 CA CYS A 8 -5.236 -1.118 1.964 1.00 0.00 C ATOM 86 C CYS A 8 -6.397 -0.595 2.800 1.00 0.00 C ATOM 87 O CYS A 8 -6.370 -0.631 4.031 1.00 0.00 O ATOM 88 CB CYS A 8 -4.047 -1.506 2.850 1.00 0.00 C ATOM 89 SG CYS A 8 -2.969 -0.101 3.295 1.00 0.00 S ATOM 0 H CYS A 8 -4.259 0.640 1.395 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.569 -2.011 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.422 -1.967 3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.452 -2.259 2.334 1.00 0.00 H new ATOM 94 N VAL A 9 -7.412 -0.087 2.110 1.00 0.00 N ATOM 95 CA VAL A 9 -8.589 0.468 2.763 1.00 0.00 C ATOM 96 C VAL A 9 -9.319 -0.606 3.564 1.00 0.00 C ATOM 97 O VAL A 9 -9.629 -0.412 4.743 1.00 0.00 O ATOM 98 CB VAL A 9 -9.559 1.095 1.738 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.709 1.802 2.439 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.820 2.057 0.821 1.00 0.00 C ATOM 0 H VAL A 9 -7.442 -0.049 1.091 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.245 1.250 3.440 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.975 0.291 1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.378 2.235 1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.260 1.085 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.315 2.593 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.520 2.489 0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.371 2.853 1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.038 1.520 0.284 1.00 0.00 H new ATOM 110 N TRP A 10 -9.580 -1.735 2.922 1.00 0.00 N ATOM 111 CA TRP A 10 -10.263 -2.842 3.564 1.00 0.00 C ATOM 112 C TRP A 10 -9.440 -4.118 3.444 1.00 0.00 C ATOM 113 O TRP A 10 -9.333 -4.895 4.390 1.00 0.00 O ATOM 114 CB TRP A 10 -11.638 -3.056 2.931 1.00 0.00 C ATOM 115 CG TRP A 10 -12.554 -1.876 3.056 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.896 -0.996 2.070 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.234 -1.439 4.239 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.754 -0.044 2.565 1.00 0.00 N ATOM 119 CE2 TRP A 10 -13.976 -0.294 3.894 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.291 -1.908 5.554 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -14.764 0.389 4.817 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.073 -1.229 6.470 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.800 -0.092 6.098 1.00 0.00 C ATOM 0 H TRP A 10 -9.326 -1.907 1.949 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.389 -2.600 4.619 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.508 -3.293 1.875 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.111 -3.921 3.396 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.544 -1.042 1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.160 0.724 2.030 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.734 -2.785 5.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.326 1.266 4.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.124 -1.582 7.490 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.402 0.416 6.837 1.00 0.00 H new ATOM 134 N ILE A 11 -8.863 -4.325 2.270 1.00 0.00 N ATOM 135 CA ILE A 11 -8.052 -5.502 2.011 1.00 0.00 C ATOM 136 C ILE A 11 -6.612 -5.096 1.704 1.00 0.00 C ATOM 137 O ILE A 11 -6.378 -4.148 0.953 1.00 0.00 O ATOM 138 CB ILE A 11 -8.641 -6.332 0.838 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.751 -7.537 0.514 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.837 -5.459 -0.397 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.307 -8.434 -0.573 1.00 0.00 C ATOM 0 H ILE A 11 -8.943 -3.688 1.478 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.058 -6.125 2.906 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.616 -6.708 1.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.768 -7.179 0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.609 -8.126 1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.250 -6.061 -1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.524 -4.646 -0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.877 -5.046 -0.706 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.622 -9.264 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.277 -8.823 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.423 -7.861 -1.493 1.00 0.00 H new ATOM 153 N PRO A 12 -5.628 -5.791 2.302 1.00 0.00 N ATOM 154 CA PRO A 12 -4.212 -5.491 2.094 1.00 0.00 C ATOM 155 C PRO A 12 -3.802 -5.601 0.632 1.00 0.00 C ATOM 156 O PRO A 12 -4.359 -6.394 -0.129 1.00 0.00 O ATOM 157 CB PRO A 12 -3.469 -6.536 2.927 1.00 0.00 C ATOM 158 CG PRO A 12 -4.480 -7.583 3.260 1.00 0.00 C ATOM 159 CD PRO A 12 -5.821 -6.907 3.241 1.00 0.00 C ATOM 0 HA PRO A 12 -3.985 -4.466 2.386 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.635 -6.961 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.053 -6.092 3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.447 -8.398 2.537 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.279 -8.018 4.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.607 -7.583 2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.107 -6.554 4.232 1.00 0.00 H new ATOM 167 N CYS A 13 -2.832 -4.789 0.255 1.00 0.00 N ATOM 168 CA CYS A 13 -2.330 -4.758 -1.108 1.00 0.00 C ATOM 169 C CYS A 13 -1.684 -6.082 -1.496 1.00 0.00 C ATOM 170 O CYS A 13 -0.951 -6.680 -0.706 1.00 0.00 O ATOM 171 CB CYS A 13 -1.326 -3.626 -1.228 1.00 0.00 C ATOM 172 SG CYS A 13 -1.940 -2.061 -0.537 1.00 0.00 S ATOM 0 H CYS A 13 -2.370 -4.132 0.884 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.165 -4.595 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.406 -3.907 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.074 -3.480 -2.278 1.00 0.00 H new ATOM 177 N ILE A 14 -1.957 -6.531 -2.712 1.00 0.00 N ATOM 178 CA ILE A 14 -1.403 -7.780 -3.209 1.00 0.00 C ATOM 179 C ILE A 14 0.056 -7.609 -3.624 1.00 0.00 C ATOM 180 O ILE A 14 0.874 -8.506 -3.422 1.00 0.00 O ATOM 181 CB ILE A 14 -2.222 -8.342 -4.394 1.00 0.00 C ATOM 182 CG1 ILE A 14 -2.380 -7.289 -5.498 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.583 -8.822 -3.909 1.00 0.00 C ATOM 184 CD1 ILE A 14 -3.083 -7.803 -6.737 1.00 0.00 C ATOM 0 H ILE A 14 -2.562 -6.046 -3.375 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.456 -8.496 -2.389 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.683 -9.190 -4.816 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.937 -6.441 -5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.394 -6.919 -5.778 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.151 -9.216 -4.752 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.448 -9.606 -3.164 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.125 -7.988 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.157 -7.002 -7.472 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.515 -8.632 -7.160 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.083 -8.146 -6.472 1.00 0.00 H new ATOM 196 N SER A 15 0.383 -6.457 -4.197 1.00 0.00 N ATOM 197 CA SER A 15 1.745 -6.186 -4.634 1.00 0.00 C ATOM 198 C SER A 15 2.613 -5.690 -3.478 1.00 0.00 C ATOM 199 O SER A 15 3.691 -5.143 -3.688 1.00 0.00 O ATOM 200 CB SER A 15 1.737 -5.162 -5.769 1.00 0.00 C ATOM 201 OG SER A 15 0.880 -5.578 -6.817 1.00 0.00 O ATOM 0 H SER A 15 -0.276 -5.697 -4.369 1.00 0.00 H new ATOM 0 HA SER A 15 2.176 -7.119 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.410 -4.194 -5.389 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.749 -5.029 -6.152 1.00 0.00 H new ATOM 0 HG SER A 15 0.189 -4.898 -6.964 1.00 0.00 H new ATOM 207 N SER A 16 2.148 -5.903 -2.254 1.00 0.00 N ATOM 208 CA SER A 16 2.889 -5.492 -1.069 1.00 0.00 C ATOM 209 C SER A 16 4.201 -6.266 -0.951 1.00 0.00 C ATOM 210 O SER A 16 5.173 -5.780 -0.371 1.00 0.00 O ATOM 211 CB SER A 16 2.033 -5.708 0.180 1.00 0.00 C ATOM 212 OG SER A 16 1.509 -7.024 0.210 1.00 0.00 O ATOM 0 H SER A 16 1.258 -6.360 -2.056 1.00 0.00 H new ATOM 0 HA SER A 16 3.128 -4.432 -1.161 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.633 -5.530 1.073 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.216 -4.986 0.196 1.00 0.00 H new ATOM 0 HG SER A 16 0.531 -6.988 0.169 1.00 0.00 H new ATOM 218 N ALA A 17 4.206 -7.477 -1.501 1.00 0.00 N ATOM 219 CA ALA A 17 5.370 -8.362 -1.466 1.00 0.00 C ATOM 220 C ALA A 17 6.626 -7.734 -2.073 1.00 0.00 C ATOM 221 O ALA A 17 7.738 -8.164 -1.778 1.00 0.00 O ATOM 222 CB ALA A 17 5.047 -9.670 -2.171 1.00 0.00 C ATOM 0 H ALA A 17 3.401 -7.875 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 17 5.592 -8.547 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.918 -10.324 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.210 -10.157 -1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.780 -9.468 -3.208 1.00 0.00 H new ATOM 228 N ILE A 18 6.456 -6.726 -2.919 1.00 0.00 N ATOM 229 CA ILE A 18 7.596 -6.071 -3.549 1.00 0.00 C ATOM 230 C ILE A 18 8.296 -5.126 -2.574 1.00 0.00 C ATOM 231 O ILE A 18 9.353 -4.567 -2.882 1.00 0.00 O ATOM 232 CB ILE A 18 7.189 -5.293 -4.818 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.363 -4.053 -4.462 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.417 -6.199 -5.769 1.00 0.00 C ATOM 235 CD1 ILE A 18 6.005 -3.194 -5.657 1.00 0.00 C ATOM 0 H ILE A 18 5.547 -6.346 -3.184 1.00 0.00 H new ATOM 0 HA ILE A 18 8.286 -6.863 -3.840 1.00 0.00 H new ATOM 0 HB ILE A 18 8.097 -4.957 -5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.446 -4.369 -3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.921 -3.449 -3.746 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.136 -5.637 -6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.043 -7.044 -6.055 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.518 -6.565 -5.273 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.421 -2.336 -5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.917 -2.847 -6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.419 -3.781 -6.364 1.00 0.00 H new ATOM 247 N GLY A 19 7.703 -4.952 -1.401 1.00 0.00 N ATOM 248 CA GLY A 19 8.273 -4.082 -0.393 1.00 0.00 C ATOM 249 C GLY A 19 7.368 -2.914 -0.061 1.00 0.00 C ATOM 250 O GLY A 19 7.842 -1.822 0.251 1.00 0.00 O ATOM 0 H GLY A 19 6.829 -5.403 -1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.466 -4.657 0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.234 -3.706 -0.743 1.00 0.00 H new ATOM 254 N CYS A 20 6.065 -3.143 -0.120 1.00 0.00 N ATOM 255 CA CYS A 20 5.096 -2.105 0.186 1.00 0.00 C ATOM 256 C CYS A 20 4.564 -2.266 1.602 1.00 0.00 C ATOM 257 O CYS A 20 4.296 -3.378 2.055 1.00 0.00 O ATOM 258 CB CYS A 20 3.931 -2.146 -0.794 1.00 0.00 C ATOM 259 SG CYS A 20 4.406 -1.904 -2.534 1.00 0.00 S ATOM 0 H CYS A 20 5.655 -4.041 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 20 5.604 -1.144 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.425 -3.106 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.211 -1.377 -0.516 1.00 0.00 H new ATOM 264 N SER A 21 4.399 -1.151 2.281 1.00 0.00 N ATOM 265 CA SER A 21 3.884 -1.143 3.638 1.00 0.00 C ATOM 266 C SER A 21 2.587 -0.344 3.687 1.00 0.00 C ATOM 267 O SER A 21 2.481 0.714 3.063 1.00 0.00 O ATOM 268 CB SER A 21 4.921 -0.547 4.596 1.00 0.00 C ATOM 269 OG SER A 21 4.519 -0.697 5.946 1.00 0.00 O ATOM 0 H SER A 21 4.617 -0.226 1.911 1.00 0.00 H new ATOM 0 HA SER A 21 3.680 -2.167 3.951 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.883 -1.036 4.444 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.062 0.510 4.371 1.00 0.00 H new ATOM 0 HG SER A 21 5.200 -0.310 6.535 1.00 0.00 H new ATOM 275 N CYS A 22 1.601 -0.857 4.409 1.00 0.00 N ATOM 276 CA CYS A 22 0.310 -0.193 4.523 1.00 0.00 C ATOM 277 C CYS A 22 0.407 1.036 5.422 1.00 0.00 C ATOM 278 O CYS A 22 0.791 0.939 6.587 1.00 0.00 O ATOM 279 CB CYS A 22 -0.740 -1.167 5.070 1.00 0.00 C ATOM 280 SG CYS A 22 -2.420 -0.467 5.214 1.00 0.00 S ATOM 0 H CYS A 22 1.671 -1.733 4.926 1.00 0.00 H new ATOM 0 HA CYS A 22 0.006 0.134 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.779 -2.042 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.419 -1.513 6.052 1.00 0.00 H new ATOM 285 N LYS A 23 0.052 2.189 4.875 1.00 0.00 N ATOM 286 CA LYS A 23 0.091 3.439 5.621 1.00 0.00 C ATOM 287 C LYS A 23 -1.091 4.316 5.235 1.00 0.00 C ATOM 288 O LYS A 23 -1.253 4.664 4.069 1.00 0.00 O ATOM 289 CB LYS A 23 1.392 4.198 5.344 1.00 0.00 C ATOM 290 CG LYS A 23 1.365 5.630 5.854 1.00 0.00 C ATOM 291 CD LYS A 23 2.353 6.513 5.112 1.00 0.00 C ATOM 292 CE LYS A 23 1.978 7.982 5.238 1.00 0.00 C ATOM 293 NZ LYS A 23 0.626 8.265 4.672 1.00 0.00 N ATOM 0 H LYS A 23 -0.268 2.285 3.911 1.00 0.00 H new ATOM 0 HA LYS A 23 0.040 3.199 6.683 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.222 3.668 5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.581 4.204 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.360 6.036 5.743 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.597 5.641 6.919 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.356 6.355 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.379 6.230 4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.999 8.273 6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.721 8.591 4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.485 9.293 4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.552 7.845 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.102 7.855 5.291 1.00 0.00 H new ATOM 307 N SER A 24 -1.904 4.681 6.219 1.00 0.00 N ATOM 308 CA SER A 24 -3.068 5.526 5.986 1.00 0.00 C ATOM 309 C SER A 24 -3.995 4.890 4.949 1.00 0.00 C ATOM 310 O SER A 24 -4.582 5.584 4.121 1.00 0.00 O ATOM 311 CB SER A 24 -2.614 6.908 5.513 1.00 0.00 C ATOM 312 OG SER A 24 -1.619 7.451 6.375 1.00 0.00 O ATOM 0 H SER A 24 -1.777 4.403 7.192 1.00 0.00 H new ATOM 0 HA SER A 24 -3.621 5.630 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.220 6.836 4.499 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.471 7.581 5.475 1.00 0.00 H new ATOM 0 HG SER A 24 -1.576 8.422 6.253 1.00 0.00 H new ATOM 318 N LYS A 25 -4.096 3.559 5.004 1.00 0.00 N ATOM 319 CA LYS A 25 -4.924 2.783 4.078 1.00 0.00 C ATOM 320 C LYS A 25 -4.365 2.822 2.656 1.00 0.00 C ATOM 321 O LYS A 25 -5.073 2.540 1.691 1.00 0.00 O ATOM 322 CB LYS A 25 -6.379 3.265 4.110 1.00 0.00 C ATOM 323 CG LYS A 25 -7.189 2.657 5.243 1.00 0.00 C ATOM 324 CD LYS A 25 -8.476 3.427 5.496 1.00 0.00 C ATOM 325 CE LYS A 25 -9.625 2.499 5.865 1.00 0.00 C ATOM 326 NZ LYS A 25 -9.201 1.404 6.783 1.00 0.00 N ATOM 0 H LYS A 25 -3.605 2.989 5.693 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.903 1.745 4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.393 4.351 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.856 3.022 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.427 1.621 5.004 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.589 2.644 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.317 4.147 6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.740 3.997 4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.418 3.078 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.044 2.066 4.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.931 1.257 7.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.071 0.526 6.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.304 1.663 7.241 1.00 0.00 H new ATOM 340 N VAL A 26 -3.080 3.130 2.544 1.00 0.00 N ATOM 341 CA VAL A 26 -2.394 3.172 1.261 1.00 0.00 C ATOM 342 C VAL A 26 -1.023 2.524 1.412 1.00 0.00 C ATOM 343 O VAL A 26 -0.287 2.838 2.335 1.00 0.00 O ATOM 344 CB VAL A 26 -2.193 4.618 0.745 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.569 4.615 -0.643 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.500 5.394 0.735 1.00 0.00 C ATOM 0 H VAL A 26 -2.484 3.358 3.340 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.015 2.638 0.541 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.512 5.118 1.433 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.437 5.642 -0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.600 4.118 -0.605 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.223 4.083 -1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.321 6.404 0.367 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.216 4.893 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.902 5.442 1.747 1.00 0.00 H new ATOM 356 N CYS A 27 -0.679 1.621 0.523 1.00 0.00 N ATOM 357 CA CYS A 27 0.612 0.957 0.593 1.00 0.00 C ATOM 358 C CYS A 27 1.694 1.808 -0.061 1.00 0.00 C ATOM 359 O CYS A 27 1.554 2.232 -1.206 1.00 0.00 O ATOM 360 CB CYS A 27 0.533 -0.420 -0.060 1.00 0.00 C ATOM 361 SG CYS A 27 -0.540 -1.579 0.839 1.00 0.00 S ATOM 0 H CYS A 27 -1.269 1.327 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 27 0.879 0.826 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.164 -0.311 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.536 -0.841 -0.127 1.00 0.00 H new ATOM 366 N TYR A 28 2.768 2.059 0.677 1.00 0.00 N ATOM 367 CA TYR A 28 3.880 2.855 0.192 1.00 0.00 C ATOM 368 C TYR A 28 5.131 2.002 0.102 1.00 0.00 C ATOM 369 O TYR A 28 5.279 1.022 0.832 1.00 0.00 O ATOM 370 CB TYR A 28 4.183 4.025 1.127 1.00 0.00 C ATOM 371 CG TYR A 28 3.098 5.074 1.261 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.846 4.765 1.757 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.358 6.390 0.929 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.882 5.738 1.925 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.399 7.372 1.082 1.00 0.00 C ATOM 376 CZ TYR A 28 1.162 7.039 1.586 1.00 0.00 C ATOM 377 OH TYR A 28 0.207 8.012 1.770 1.00 0.00 O ATOM 0 H TYR A 28 2.889 1.714 1.629 1.00 0.00 H new ATOM 0 HA TYR A 28 3.596 3.237 -0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.397 3.625 2.118 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.092 4.515 0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.617 3.742 2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.331 6.656 0.542 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.088 5.478 2.321 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.618 8.394 0.808 1.00 0.00 H new ATOM 0 HH TYR A 28 0.563 8.878 1.482 1.00 0.00 H new ATOM 387 N ARG A 29 6.037 2.402 -0.762 1.00 0.00 N ATOM 388 CA ARG A 29 7.300 1.715 -0.931 1.00 0.00 C ATOM 389 C ARG A 29 8.395 2.755 -1.054 1.00 0.00 C ATOM 390 O ARG A 29 8.431 3.516 -2.020 1.00 0.00 O ATOM 391 CB ARG A 29 7.276 0.816 -2.165 1.00 0.00 C ATOM 392 CG ARG A 29 8.520 -0.032 -2.322 1.00 0.00 C ATOM 393 CD ARG A 29 8.431 -0.913 -3.554 1.00 0.00 C ATOM 394 NE ARG A 29 9.477 -1.932 -3.575 1.00 0.00 N ATOM 395 CZ ARG A 29 10.770 -1.693 -3.791 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.193 -0.462 -4.071 1.00 0.00 N ATOM 397 NH2 ARG A 29 11.640 -2.696 -3.735 1.00 0.00 N ATOM 0 H ARG A 29 5.920 3.214 -1.368 1.00 0.00 H new ATOM 0 HA ARG A 29 7.485 1.076 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.405 0.162 -2.111 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.155 1.436 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.396 0.613 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.654 -0.653 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.454 -1.396 -3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.509 -0.295 -4.448 1.00 0.00 H new ATOM 0 HE ARG A 29 9.197 -2.899 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.525 0.307 -4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.185 -0.288 -4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.316 -3.641 -3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.631 -2.521 -3.899 1.00 0.00 H new ATOM 411 N ASN A 30 9.259 2.803 -0.049 1.00 0.00 N ATOM 412 CA ASN A 30 10.349 3.773 -0.004 1.00 0.00 C ATOM 413 C ASN A 30 9.777 5.193 0.015 1.00 0.00 C ATOM 414 O ASN A 30 10.333 6.115 -0.578 1.00 0.00 O ATOM 415 CB ASN A 30 11.303 3.585 -1.194 1.00 0.00 C ATOM 416 CG ASN A 30 12.638 4.278 -0.990 1.00 0.00 C ATOM 417 OD1 ASN A 30 13.383 3.951 -0.069 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.949 5.239 -1.846 1.00 0.00 N ATOM 0 H ASN A 30 9.226 2.175 0.754 1.00 0.00 H new ATOM 0 HA ASN A 30 10.924 3.611 0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.472 2.520 -1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.831 3.972 -2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.834 5.737 -1.754 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.303 5.481 -2.598 1.00 0.00 H new TER 425 ASN A 30