USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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 Set 1.1: A 12 ASN : amide:sc= -0.554 K(o=-0.41,f=-4.8!) USER MOD Set 1.2: A 13 HIS : no HE2:sc= 0.143 K(o=-0.41,f=-4!) USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.0038 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 107:sc= 1.3 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00606 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc=-0.00457 (180deg=-0.128) USER MOD Single : A 10 ASN : amide:sc= 1.06 K(o=1.1,f=-0.099) USER MOD Single : A 14 THR OG1 : rot 59:sc= 0.543 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.422 K(o=-0.42,f=-1.4) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -2.9! C(o=-2.9!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.112 8.071 -14.388 1.00 0.00 N ATOM 2 CA ALA A 1 2.687 8.440 -13.074 1.00 0.00 C ATOM 3 C ALA A 1 2.205 9.818 -12.654 1.00 0.00 C ATOM 4 O ALA A 1 2.214 10.759 -13.445 1.00 0.00 O ATOM 5 CB ALA A 1 4.204 8.398 -13.126 1.00 0.00 C ATOM 0 H1 ALA A 1 2.829 7.574 -14.953 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.291 7.449 -14.245 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.811 8.931 -14.889 1.00 0.00 H new ATOM 0 HA ALA A 1 2.350 7.716 -12.333 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.609 8.672 -12.152 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.531 7.391 -13.385 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.562 9.101 -13.878 1.00 0.00 H new ATOM 13 N THR A 2 1.769 9.922 -11.414 1.00 0.00 N ATOM 14 CA THR A 2 1.266 11.174 -10.878 1.00 0.00 C ATOM 15 C THR A 2 2.285 11.821 -9.943 1.00 0.00 C ATOM 16 O THR A 2 3.445 11.403 -9.891 1.00 0.00 O ATOM 17 CB THR A 2 -0.042 10.916 -10.105 1.00 0.00 C ATOM 18 OG1 THR A 2 -0.278 9.504 -10.013 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.222 11.590 -10.785 1.00 0.00 C ATOM 0 H THR A 2 1.753 9.146 -10.752 1.00 0.00 H new ATOM 0 HA THR A 2 1.081 11.852 -11.711 1.00 0.00 H new ATOM 0 HB THR A 2 0.062 11.338 -9.105 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.111 9.204 -9.095 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.131 11.391 -10.218 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.050 12.665 -10.830 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.332 11.198 -11.796 1.00 0.00 H new ATOM 27 N CYS A 3 1.822 12.817 -9.189 1.00 0.00 N ATOM 28 CA CYS A 3 2.638 13.521 -8.205 1.00 0.00 C ATOM 29 C CYS A 3 3.840 14.229 -8.831 1.00 0.00 C ATOM 30 O CYS A 3 4.895 14.327 -8.209 1.00 0.00 O ATOM 31 CB CYS A 3 3.095 12.538 -7.122 1.00 0.00 C ATOM 32 SG CYS A 3 1.830 11.297 -6.698 1.00 0.00 S ATOM 0 H CYS A 3 0.863 13.159 -9.245 1.00 0.00 H new ATOM 0 HA CYS A 3 2.019 14.300 -7.761 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.996 12.027 -7.461 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.363 13.095 -6.224 1.00 0.00 H new ATOM 37 N ASP A 4 3.658 14.749 -10.047 1.00 0.00 N ATOM 38 CA ASP A 4 4.712 15.487 -10.757 1.00 0.00 C ATOM 39 C ASP A 4 5.951 14.626 -11.010 1.00 0.00 C ATOM 40 O ASP A 4 7.047 14.998 -10.601 1.00 0.00 O ATOM 41 CB ASP A 4 5.113 16.751 -9.982 1.00 0.00 C ATOM 42 CG ASP A 4 4.037 17.818 -9.981 1.00 0.00 C ATOM 43 OD1 ASP A 4 2.931 17.570 -9.449 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.292 18.923 -10.510 1.00 0.00 O ATOM 0 H ASP A 4 2.783 14.673 -10.566 1.00 0.00 H new ATOM 0 HA ASP A 4 4.296 15.771 -11.724 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.347 16.479 -8.953 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.023 17.163 -10.418 1.00 0.00 H new ATOM 49 N LEU A 5 5.743 13.486 -11.677 1.00 0.00 N ATOM 50 CA LEU A 5 6.788 12.504 -12.025 1.00 0.00 C ATOM 51 C LEU A 5 8.146 13.101 -12.442 1.00 0.00 C ATOM 52 O LEU A 5 8.482 13.148 -13.625 1.00 0.00 O ATOM 53 CB LEU A 5 6.280 11.581 -13.148 1.00 0.00 C ATOM 54 CG LEU A 5 5.277 12.195 -14.151 1.00 0.00 C ATOM 55 CD1 LEU A 5 5.842 13.425 -14.850 1.00 0.00 C ATOM 56 CD2 LEU A 5 4.866 11.162 -15.186 1.00 0.00 C ATOM 0 H LEU A 5 4.817 13.208 -12.002 1.00 0.00 H new ATOM 0 HA LEU A 5 6.977 11.956 -11.102 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.143 11.220 -13.708 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.811 10.711 -12.688 1.00 0.00 H new ATOM 0 HG LEU A 5 4.404 12.509 -13.579 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.101 13.821 -15.545 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.086 14.185 -14.108 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.743 13.150 -15.398 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.159 11.609 -15.885 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.747 10.820 -15.729 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.396 10.314 -14.687 1.00 0.00 H new ATOM 68 N ALA A 6 8.936 13.517 -11.463 1.00 0.00 N ATOM 69 CA ALA A 6 10.263 14.066 -11.731 1.00 0.00 C ATOM 70 C ALA A 6 11.141 12.981 -12.343 1.00 0.00 C ATOM 71 O ALA A 6 11.765 13.174 -13.383 1.00 0.00 O ATOM 72 CB ALA A 6 10.886 14.610 -10.453 1.00 0.00 C ATOM 0 H ALA A 6 8.684 13.486 -10.475 1.00 0.00 H new ATOM 0 HA ALA A 6 10.176 14.894 -12.435 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.874 15.014 -10.673 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.253 15.399 -10.047 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.978 13.806 -9.722 1.00 0.00 H new ATOM 78 N SER A 7 11.130 11.824 -11.703 1.00 0.00 N ATOM 79 CA SER A 7 11.863 10.664 -12.174 1.00 0.00 C ATOM 80 C SER A 7 10.861 9.711 -12.821 1.00 0.00 C ATOM 81 O SER A 7 10.086 10.129 -13.684 1.00 0.00 O ATOM 82 CB SER A 7 12.587 10.002 -11.001 1.00 0.00 C ATOM 83 OG SER A 7 11.732 9.912 -9.871 1.00 0.00 O ATOM 0 H SER A 7 10.611 11.664 -10.840 1.00 0.00 H new ATOM 0 HA SER A 7 12.618 10.947 -12.907 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.923 9.006 -11.290 1.00 0.00 H new ATOM 0 HB3 SER A 7 13.477 10.577 -10.745 1.00 0.00 H new ATOM 0 HG SER A 7 12.212 9.484 -9.131 1.00 0.00 H new ATOM 89 N LYS A 8 10.818 8.461 -12.369 1.00 0.00 N ATOM 90 CA LYS A 8 9.835 7.518 -12.885 1.00 0.00 C ATOM 91 C LYS A 8 8.479 7.968 -12.382 1.00 0.00 C ATOM 92 O LYS A 8 7.486 7.979 -13.105 1.00 0.00 O ATOM 93 CB LYS A 8 10.133 6.094 -12.413 1.00 0.00 C ATOM 94 CG LYS A 8 11.425 5.520 -12.971 1.00 0.00 C ATOM 95 CD LYS A 8 11.759 4.178 -12.338 1.00 0.00 C ATOM 96 CE LYS A 8 10.656 3.154 -12.560 1.00 0.00 C ATOM 97 NZ LYS A 8 10.412 2.902 -14.006 1.00 0.00 N ATOM 0 H LYS A 8 11.443 8.083 -11.657 1.00 0.00 H new ATOM 0 HA LYS A 8 9.863 7.503 -13.975 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.183 6.085 -11.324 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.305 5.446 -12.699 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.335 5.402 -14.051 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.242 6.220 -12.794 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.693 3.802 -12.756 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.920 4.312 -11.268 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.926 2.219 -12.069 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.736 3.505 -12.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.753 2.105 -14.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.001 3.752 -14.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.311 2.673 -14.475 1.00 0.00 H new ATOM 111 N TRP A 9 8.499 8.393 -11.133 1.00 0.00 N ATOM 112 CA TRP A 9 7.347 8.927 -10.442 1.00 0.00 C ATOM 113 C TRP A 9 7.839 9.609 -9.179 1.00 0.00 C ATOM 114 O TRP A 9 8.399 8.965 -8.289 1.00 0.00 O ATOM 115 CB TRP A 9 6.283 7.857 -10.129 1.00 0.00 C ATOM 116 CG TRP A 9 6.796 6.450 -10.022 1.00 0.00 C ATOM 117 CD1 TRP A 9 7.730 5.970 -9.152 1.00 0.00 C ATOM 118 CD2 TRP A 9 6.393 5.338 -10.831 1.00 0.00 C ATOM 119 NE1 TRP A 9 7.922 4.626 -9.361 1.00 0.00 N ATOM 120 CE2 TRP A 9 7.118 4.217 -10.390 1.00 0.00 C ATOM 121 CE3 TRP A 9 5.488 5.182 -11.883 1.00 0.00 C ATOM 122 CZ2 TRP A 9 6.965 2.959 -10.964 1.00 0.00 C ATOM 123 CZ3 TRP A 9 5.339 3.933 -12.454 1.00 0.00 C ATOM 124 CH2 TRP A 9 6.074 2.835 -11.993 1.00 0.00 C ATOM 0 H TRP A 9 9.341 8.375 -10.558 1.00 0.00 H new ATOM 0 HA TRP A 9 6.845 9.643 -11.092 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.793 8.119 -9.191 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.520 7.889 -10.907 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.244 6.560 -8.408 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.560 4.030 -8.835 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.915 6.023 -12.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.530 2.110 -10.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.644 3.802 -13.270 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.934 1.871 -12.459 1.00 0.00 H new ATOM 135 N ASN A 10 7.665 10.923 -9.142 1.00 0.00 N ATOM 136 CA ASN A 10 8.111 11.746 -8.017 1.00 0.00 C ATOM 137 C ASN A 10 7.559 11.219 -6.700 1.00 0.00 C ATOM 138 O ASN A 10 6.445 10.689 -6.664 1.00 0.00 O ATOM 139 CB ASN A 10 7.688 13.199 -8.226 1.00 0.00 C ATOM 140 CG ASN A 10 8.020 14.093 -7.047 1.00 0.00 C ATOM 141 OD1 ASN A 10 9.174 14.192 -6.627 1.00 0.00 O ATOM 142 ND2 ASN A 10 7.008 14.760 -6.517 1.00 0.00 N ATOM 0 H ASN A 10 7.212 11.451 -9.888 1.00 0.00 H new ATOM 0 HA ASN A 10 9.199 11.697 -7.971 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.178 13.589 -9.118 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.614 13.235 -8.410 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.168 15.387 -5.728 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.068 14.648 -6.897 1.00 0.00 H new ATOM 149 N TRP A 11 8.357 11.337 -5.631 1.00 0.00 N ATOM 150 CA TRP A 11 7.960 10.840 -4.321 1.00 0.00 C ATOM 151 C TRP A 11 7.920 9.311 -4.404 1.00 0.00 C ATOM 152 O TRP A 11 8.945 8.690 -4.706 1.00 0.00 O ATOM 153 CB TRP A 11 6.613 11.478 -3.917 1.00 0.00 C ATOM 154 CG TRP A 11 6.003 10.990 -2.635 1.00 0.00 C ATOM 155 CD1 TRP A 11 6.629 10.719 -1.451 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.617 10.722 -2.430 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.705 10.293 -0.523 1.00 0.00 N ATOM 158 CE2 TRP A 11 4.463 10.289 -1.105 1.00 0.00 C ATOM 159 CE3 TRP A 11 3.488 10.810 -3.248 1.00 0.00 C ATOM 160 CZ2 TRP A 11 3.222 9.943 -0.578 1.00 0.00 C ATOM 161 CZ3 TRP A 11 2.261 10.467 -2.725 1.00 0.00 C ATOM 162 CH2 TRP A 11 2.136 10.038 -1.400 1.00 0.00 C ATOM 0 H TRP A 11 9.279 11.773 -5.654 1.00 0.00 H new ATOM 0 HA TRP A 11 8.667 11.116 -3.539 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.755 12.556 -3.840 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.899 11.307 -4.722 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.689 10.823 -1.270 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.911 10.024 0.439 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.576 11.141 -4.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.122 9.611 0.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.381 10.530 -3.348 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.160 9.776 -1.019 1.00 0.00 H new ATOM 173 N ASN A 12 6.761 8.709 -4.192 1.00 0.00 N ATOM 174 CA ASN A 12 6.619 7.264 -4.299 1.00 0.00 C ATOM 175 C ASN A 12 7.583 6.524 -3.349 1.00 0.00 C ATOM 176 O ASN A 12 7.475 6.632 -2.125 1.00 0.00 O ATOM 177 CB ASN A 12 6.825 6.859 -5.768 1.00 0.00 C ATOM 178 CG ASN A 12 6.307 5.469 -6.092 1.00 0.00 C ATOM 179 OD1 ASN A 12 6.815 4.465 -5.599 1.00 0.00 O ATOM 180 ND2 ASN A 12 5.296 5.408 -6.940 1.00 0.00 N ATOM 0 H ASN A 12 5.902 9.199 -3.944 1.00 0.00 H new ATOM 0 HA ASN A 12 5.616 6.972 -3.988 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.324 7.583 -6.410 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.888 6.906 -6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.909 4.503 -7.208 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.903 6.266 -7.327 1.00 0.00 H new ATOM 187 N HIS A 13 8.511 5.763 -3.913 1.00 0.00 N ATOM 188 CA HIS A 13 9.480 4.976 -3.149 1.00 0.00 C ATOM 189 C HIS A 13 10.402 5.817 -2.270 1.00 0.00 C ATOM 190 O HIS A 13 11.294 5.270 -1.626 1.00 0.00 O ATOM 191 CB HIS A 13 10.323 4.109 -4.099 1.00 0.00 C ATOM 192 CG HIS A 13 10.755 4.836 -5.337 1.00 0.00 C ATOM 193 ND1 HIS A 13 9.895 5.099 -6.379 1.00 0.00 N ATOM 194 CD2 HIS A 13 11.924 5.437 -5.657 1.00 0.00 C ATOM 195 CE1 HIS A 13 10.508 5.841 -7.276 1.00 0.00 C ATOM 196 NE2 HIS A 13 11.743 6.060 -6.868 1.00 0.00 N ATOM 0 H HIS A 13 8.617 5.671 -4.923 1.00 0.00 H new ATOM 0 HA HIS A 13 8.895 4.349 -2.476 1.00 0.00 H new ATOM 0 HB2 HIS A 13 11.206 3.753 -3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 13 9.747 3.229 -4.385 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.932 4.770 -6.445 1.00 0.00 H new ATOM 0 HD2 HIS A 13 12.830 5.429 -5.070 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.073 6.209 -8.193 1.00 0.00 H new ATOM 205 N THR A 14 10.186 7.125 -2.212 1.00 0.00 N ATOM 206 CA THR A 14 11.007 7.974 -1.369 1.00 0.00 C ATOM 207 C THR A 14 10.845 7.556 0.092 1.00 0.00 C ATOM 208 O THR A 14 11.800 7.562 0.869 1.00 0.00 O ATOM 209 CB THR A 14 10.654 9.467 -1.534 1.00 0.00 C ATOM 210 OG1 THR A 14 10.720 9.833 -2.917 1.00 0.00 O ATOM 211 CG2 THR A 14 11.607 10.348 -0.737 1.00 0.00 C ATOM 0 H THR A 14 9.458 7.613 -2.733 1.00 0.00 H new ATOM 0 HA THR A 14 12.045 7.848 -1.678 1.00 0.00 H new ATOM 0 HB THR A 14 9.642 9.617 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.099 9.277 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 14 11.334 11.395 -0.872 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.543 10.090 0.320 1.00 0.00 H new ATOM 0 HG23 THR A 14 12.627 10.191 -1.088 1.00 0.00 H new ATOM 219 N LEU A 15 9.625 7.159 0.448 1.00 0.00 N ATOM 220 CA LEU A 15 9.332 6.711 1.803 1.00 0.00 C ATOM 221 C LEU A 15 7.986 5.989 1.870 1.00 0.00 C ATOM 222 O LEU A 15 7.826 5.036 2.631 1.00 0.00 O ATOM 223 CB LEU A 15 9.353 7.881 2.803 1.00 0.00 C ATOM 224 CG LEU A 15 8.308 8.980 2.578 1.00 0.00 C ATOM 225 CD1 LEU A 15 7.976 9.665 3.896 1.00 0.00 C ATOM 226 CD2 LEU A 15 8.803 10.009 1.575 1.00 0.00 C ATOM 0 H LEU A 15 8.825 7.139 -0.185 1.00 0.00 H new ATOM 0 HA LEU A 15 10.117 6.009 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.216 7.477 3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.342 8.338 2.776 1.00 0.00 H new ATOM 0 HG LEU A 15 7.409 8.513 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.233 10.444 3.724 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.578 8.932 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.879 10.111 4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.042 10.776 1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.718 10.470 1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.005 9.520 0.622 1.00 0.00 H new ATOM 238 N CYS A 16 7.014 6.452 1.091 1.00 0.00 N ATOM 239 CA CYS A 16 5.686 5.847 1.103 1.00 0.00 C ATOM 240 C CYS A 16 5.709 4.426 0.534 1.00 0.00 C ATOM 241 O CYS A 16 5.208 3.491 1.162 1.00 0.00 O ATOM 242 CB CYS A 16 4.687 6.726 0.340 1.00 0.00 C ATOM 243 SG CYS A 16 4.734 6.560 -1.473 1.00 0.00 S ATOM 0 H CYS A 16 7.118 7.237 0.448 1.00 0.00 H new ATOM 0 HA CYS A 16 5.362 5.777 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.681 6.488 0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.874 7.768 0.598 1.00 0.00 H new ATOM 248 N ALA A 17 6.295 4.257 -0.648 1.00 0.00 N ATOM 249 CA ALA A 17 6.364 2.941 -1.272 1.00 0.00 C ATOM 250 C ALA A 17 7.356 2.052 -0.540 1.00 0.00 C ATOM 251 O ALA A 17 7.239 0.828 -0.561 1.00 0.00 O ATOM 252 CB ALA A 17 6.722 3.050 -2.742 1.00 0.00 C ATOM 0 H ALA A 17 6.725 5.008 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 17 5.377 2.484 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.766 2.053 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.965 3.640 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.693 3.535 -2.845 1.00 0.00 H new ATOM 258 N ALA A 18 8.325 2.684 0.121 1.00 0.00 N ATOM 259 CA ALA A 18 9.339 1.964 0.884 1.00 0.00 C ATOM 260 C ALA A 18 8.681 1.081 1.938 1.00 0.00 C ATOM 261 O ALA A 18 9.149 -0.023 2.222 1.00 0.00 O ATOM 262 CB ALA A 18 10.310 2.939 1.529 1.00 0.00 C ATOM 0 H ALA A 18 8.428 3.699 0.142 1.00 0.00 H new ATOM 0 HA ALA A 18 9.900 1.325 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.060 2.385 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.801 3.529 0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.766 3.603 2.201 1.00 0.00 H new ATOM 268 N HIS A 19 7.576 1.573 2.495 1.00 0.00 N ATOM 269 CA HIS A 19 6.821 0.832 3.498 1.00 0.00 C ATOM 270 C HIS A 19 6.313 -0.473 2.897 1.00 0.00 C ATOM 271 O HIS A 19 6.390 -1.534 3.514 1.00 0.00 O ATOM 272 CB HIS A 19 5.635 1.666 3.994 1.00 0.00 C ATOM 273 CG HIS A 19 4.804 0.975 5.032 1.00 0.00 C ATOM 274 ND1 HIS A 19 5.225 0.788 6.329 1.00 0.00 N ATOM 275 CD2 HIS A 19 3.577 0.404 4.951 1.00 0.00 C ATOM 276 CE1 HIS A 19 4.297 0.136 7.001 1.00 0.00 C ATOM 277 NE2 HIS A 19 3.287 -0.107 6.188 1.00 0.00 N ATOM 0 H HIS A 19 7.184 2.486 2.266 1.00 0.00 H new ATOM 0 HA HIS A 19 7.476 0.614 4.341 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.009 2.604 4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.001 1.921 3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.947 0.360 4.075 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.354 -0.151 8.041 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.428 -0.597 6.440 1.00 0.00 H new ATOM 286 N CYS A 20 5.802 -0.375 1.679 1.00 0.00 N ATOM 287 CA CYS A 20 5.283 -1.530 0.970 1.00 0.00 C ATOM 288 C CYS A 20 6.411 -2.496 0.633 1.00 0.00 C ATOM 289 O CYS A 20 6.270 -3.705 0.805 1.00 0.00 O ATOM 290 CB CYS A 20 4.568 -1.085 -0.302 1.00 0.00 C ATOM 291 SG CYS A 20 3.202 0.083 -0.006 1.00 0.00 S ATOM 0 H CYS A 20 5.736 0.500 1.160 1.00 0.00 H new ATOM 0 HA CYS A 20 4.569 -2.044 1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.292 -0.621 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.178 -1.964 -0.815 1.00 0.00 H new ATOM 296 N ILE A 21 7.534 -1.953 0.169 1.00 0.00 N ATOM 297 CA ILE A 21 8.697 -2.764 -0.181 1.00 0.00 C ATOM 298 C ILE A 21 9.125 -3.617 1.011 1.00 0.00 C ATOM 299 O ILE A 21 9.451 -4.797 0.860 1.00 0.00 O ATOM 300 CB ILE A 21 9.878 -1.883 -0.645 1.00 0.00 C ATOM 301 CG1 ILE A 21 9.470 -1.056 -1.869 1.00 0.00 C ATOM 302 CG2 ILE A 21 11.097 -2.740 -0.965 1.00 0.00 C ATOM 303 CD1 ILE A 21 10.532 -0.082 -2.330 1.00 0.00 C ATOM 0 H ILE A 21 7.663 -0.951 0.026 1.00 0.00 H new ATOM 0 HA ILE A 21 8.412 -3.415 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 21 10.142 -1.204 0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.230 -1.733 -2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.560 -0.503 -1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.917 -2.099 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.398 -3.291 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.849 -3.443 -1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.170 0.466 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.756 0.619 -1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.436 -0.629 -2.597 1.00 0.00 H new ATOM 315 N ALA A 22 9.095 -3.017 2.194 1.00 0.00 N ATOM 316 CA ALA A 22 9.455 -3.712 3.423 1.00 0.00 C ATOM 317 C ALA A 22 8.493 -4.865 3.694 1.00 0.00 C ATOM 318 O ALA A 22 8.897 -5.932 4.157 1.00 0.00 O ATOM 319 CB ALA A 22 9.464 -2.742 4.592 1.00 0.00 C ATOM 0 H ALA A 22 8.823 -2.043 2.328 1.00 0.00 H new ATOM 0 HA ALA A 22 10.456 -4.126 3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.734 -3.274 5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.191 -1.952 4.404 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.473 -2.303 4.708 1.00 0.00 H new ATOM 325 N ARG A 23 7.216 -4.646 3.390 1.00 0.00 N ATOM 326 CA ARG A 23 6.186 -5.665 3.590 1.00 0.00 C ATOM 327 C ARG A 23 6.161 -6.669 2.437 1.00 0.00 C ATOM 328 O ARG A 23 5.184 -7.400 2.262 1.00 0.00 O ATOM 329 CB ARG A 23 4.809 -5.011 3.746 1.00 0.00 C ATOM 330 CG ARG A 23 4.659 -4.206 5.026 1.00 0.00 C ATOM 331 CD ARG A 23 4.917 -5.070 6.248 1.00 0.00 C ATOM 332 NE ARG A 23 4.878 -4.303 7.489 1.00 0.00 N ATOM 333 CZ ARG A 23 5.297 -4.768 8.664 1.00 0.00 C ATOM 334 NH1 ARG A 23 5.762 -6.008 8.764 1.00 0.00 N ATOM 335 NH2 ARG A 23 5.244 -3.993 9.739 1.00 0.00 N ATOM 0 H ARG A 23 6.868 -3.769 3.003 1.00 0.00 H new ATOM 0 HA ARG A 23 6.430 -6.206 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.628 -4.358 2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.043 -5.786 3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.355 -3.368 5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.655 -3.786 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.172 -5.865 6.292 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.891 -5.550 6.151 1.00 0.00 H new ATOM 0 HE ARG A 23 4.507 -3.353 7.454 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.799 -6.607 7.939 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.082 -6.361 9.666 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.883 -3.042 9.665 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.565 -4.348 10.640 1.00 0.00 H new ATOM 349 N ARG A 24 7.252 -6.705 1.672 1.00 0.00 N ATOM 350 CA ARG A 24 7.404 -7.617 0.536 1.00 0.00 C ATOM 351 C ARG A 24 6.486 -7.256 -0.631 1.00 0.00 C ATOM 352 O ARG A 24 5.863 -8.125 -1.243 1.00 0.00 O ATOM 353 CB ARG A 24 7.180 -9.070 0.963 1.00 0.00 C ATOM 354 CG ARG A 24 8.283 -9.610 1.850 1.00 0.00 C ATOM 355 CD ARG A 24 8.079 -11.083 2.163 1.00 0.00 C ATOM 356 NE ARG A 24 9.299 -11.695 2.682 1.00 0.00 N ATOM 357 CZ ARG A 24 10.407 -11.875 1.958 1.00 0.00 C ATOM 358 NH1 ARG A 24 10.410 -11.606 0.654 1.00 0.00 N ATOM 359 NH2 ARG A 24 11.506 -12.347 2.533 1.00 0.00 N ATOM 0 H ARG A 24 8.059 -6.100 1.823 1.00 0.00 H new ATOM 0 HA ARG A 24 8.430 -7.508 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.229 -9.144 1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.100 -9.695 0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.246 -9.472 1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.315 -9.041 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.277 -11.193 2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.763 -11.607 1.261 1.00 0.00 H new ATOM 0 HE ARG A 24 9.305 -12.003 3.654 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.563 -11.260 0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.259 -11.745 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.505 -12.572 3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.352 -12.484 1.980 1.00 0.00 H new ATOM 373 N TYR A 25 6.441 -5.975 -0.957 1.00 0.00 N ATOM 374 CA TYR A 25 5.645 -5.491 -2.076 1.00 0.00 C ATOM 375 C TYR A 25 6.557 -4.775 -3.059 1.00 0.00 C ATOM 376 O TYR A 25 7.615 -4.280 -2.671 1.00 0.00 O ATOM 377 CB TYR A 25 4.537 -4.526 -1.627 1.00 0.00 C ATOM 378 CG TYR A 25 3.373 -5.176 -0.911 1.00 0.00 C ATOM 379 CD1 TYR A 25 3.507 -5.666 0.380 1.00 0.00 C ATOM 380 CD2 TYR A 25 2.133 -5.281 -1.526 1.00 0.00 C ATOM 381 CE1 TYR A 25 2.439 -6.249 1.037 1.00 0.00 C ATOM 382 CE2 TYR A 25 1.060 -5.860 -0.875 1.00 0.00 C ATOM 383 CZ TYR A 25 1.220 -6.342 0.406 1.00 0.00 C ATOM 384 OH TYR A 25 0.154 -6.923 1.056 1.00 0.00 O ATOM 0 H TYR A 25 6.950 -5.245 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 25 5.167 -6.353 -2.541 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.975 -3.775 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.157 -4.000 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.461 -5.591 0.880 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.005 -4.904 -2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.561 -6.629 2.040 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.102 -5.934 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.633 -6.908 0.472 1.00 0.00 H new ATOM 394 N ARG A 26 6.140 -4.709 -4.320 1.00 0.00 N ATOM 395 CA ARG A 26 6.916 -4.026 -5.353 1.00 0.00 C ATOM 396 C ARG A 26 7.132 -2.576 -4.952 1.00 0.00 C ATOM 397 O ARG A 26 8.208 -2.002 -5.133 1.00 0.00 O ATOM 398 CB ARG A 26 6.179 -4.087 -6.696 1.00 0.00 C ATOM 399 CG ARG A 26 6.683 -3.088 -7.730 1.00 0.00 C ATOM 400 CD ARG A 26 5.547 -2.589 -8.615 1.00 0.00 C ATOM 401 NE ARG A 26 4.922 -3.671 -9.375 1.00 0.00 N ATOM 402 CZ ARG A 26 5.459 -4.237 -10.455 1.00 0.00 C ATOM 403 NH1 ARG A 26 6.587 -3.768 -10.974 1.00 0.00 N ATOM 404 NH2 ARG A 26 4.853 -5.263 -11.033 1.00 0.00 N ATOM 0 H ARG A 26 5.268 -5.120 -4.653 1.00 0.00 H new ATOM 0 HA ARG A 26 7.881 -4.522 -5.458 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.273 -5.094 -7.104 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.117 -3.910 -6.524 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.152 -2.243 -7.225 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.450 -3.556 -8.348 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.794 -2.100 -7.996 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.930 -1.837 -9.305 1.00 0.00 H new ATOM 0 HE ARG A 26 4.016 -4.015 -9.057 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.051 -2.967 -10.546 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.990 -4.209 -11.801 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.977 -5.619 -10.651 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.263 -5.697 -11.860 1.00 0.00 H new ATOM 418 N GLY A 27 6.084 -2.004 -4.409 1.00 0.00 N ATOM 419 CA GLY A 27 6.106 -0.638 -3.972 1.00 0.00 C ATOM 420 C GLY A 27 4.701 -0.131 -3.847 1.00 0.00 C ATOM 421 O GLY A 27 3.843 -0.816 -3.289 1.00 0.00 O ATOM 0 H GLY A 27 5.193 -2.478 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.619 -0.560 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.663 -0.027 -4.682 1.00 0.00 H new ATOM 425 N GLY A 28 4.447 1.035 -4.388 1.00 0.00 N ATOM 426 CA GLY A 28 3.121 1.585 -4.336 1.00 0.00 C ATOM 427 C GLY A 28 2.983 2.781 -5.235 1.00 0.00 C ATOM 428 O GLY A 28 3.809 3.688 -5.192 1.00 0.00 O ATOM 0 H GLY A 28 5.137 1.615 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.399 0.823 -4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.885 1.870 -3.311 1.00 0.00 H new ATOM 432 N TYR A 29 1.944 2.783 -6.052 1.00 0.00 N ATOM 433 CA TYR A 29 1.703 3.888 -6.961 1.00 0.00 C ATOM 434 C TYR A 29 1.258 5.108 -6.162 1.00 0.00 C ATOM 435 O TYR A 29 0.510 4.980 -5.191 1.00 0.00 O ATOM 436 CB TYR A 29 0.659 3.500 -8.021 1.00 0.00 C ATOM 437 CG TYR A 29 -0.691 3.068 -7.474 1.00 0.00 C ATOM 438 CD1 TYR A 29 -1.618 4.001 -7.030 1.00 0.00 C ATOM 439 CD2 TYR A 29 -1.045 1.725 -7.428 1.00 0.00 C ATOM 440 CE1 TYR A 29 -2.852 3.610 -6.549 1.00 0.00 C ATOM 441 CE2 TYR A 29 -2.279 1.327 -6.952 1.00 0.00 C ATOM 442 CZ TYR A 29 -3.178 2.273 -6.512 1.00 0.00 C ATOM 443 OH TYR A 29 -4.411 1.883 -6.037 1.00 0.00 O ATOM 0 H TYR A 29 1.255 2.033 -6.104 1.00 0.00 H new ATOM 0 HA TYR A 29 2.625 4.133 -7.489 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.508 4.350 -8.687 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.064 2.689 -8.626 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.370 5.052 -7.061 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.343 0.979 -7.770 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.558 4.350 -6.203 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.538 0.279 -6.925 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.484 0.907 -6.079 1.00 0.00 H new ATOM 453 N CYS A 30 1.728 6.282 -6.546 1.00 0.00 N ATOM 454 CA CYS A 30 1.365 7.492 -5.834 1.00 0.00 C ATOM 455 C CYS A 30 0.113 8.108 -6.452 1.00 0.00 C ATOM 456 O CYS A 30 0.018 8.285 -7.669 1.00 0.00 O ATOM 457 CB CYS A 30 2.526 8.495 -5.830 1.00 0.00 C ATOM 458 SG CYS A 30 2.635 9.537 -7.317 1.00 0.00 S ATOM 0 H CYS A 30 2.355 6.422 -7.338 1.00 0.00 H new ATOM 0 HA CYS A 30 1.148 7.233 -4.798 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.428 9.140 -4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.461 7.947 -5.718 1.00 0.00 H new ATOM 463 N ASN A 31 -0.844 8.418 -5.605 1.00 0.00 N ATOM 464 CA ASN A 31 -2.096 9.017 -6.026 1.00 0.00 C ATOM 465 C ASN A 31 -1.924 10.520 -6.106 1.00 0.00 C ATOM 466 O ASN A 31 -1.136 11.091 -5.352 1.00 0.00 O ATOM 467 CB ASN A 31 -3.220 8.686 -5.036 1.00 0.00 C ATOM 468 CG ASN A 31 -3.657 7.235 -5.085 1.00 0.00 C ATOM 469 OD1 ASN A 31 -2.845 6.322 -4.966 1.00 0.00 O ATOM 470 ND2 ASN A 31 -4.951 7.017 -5.239 1.00 0.00 N ATOM 0 H ASN A 31 -0.777 8.262 -4.599 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.366 8.615 -7.003 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.886 8.923 -4.026 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.079 9.324 -5.246 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.308 6.062 -5.262 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.593 7.804 -5.334 1.00 0.00 H new ATOM 477 N SER A 32 -2.656 11.156 -7.007 1.00 0.00 N ATOM 478 CA SER A 32 -2.580 12.602 -7.174 1.00 0.00 C ATOM 479 C SER A 32 -2.877 13.313 -5.848 1.00 0.00 C ATOM 480 O SER A 32 -2.382 14.410 -5.593 1.00 0.00 O ATOM 481 CB SER A 32 -3.562 13.058 -8.259 1.00 0.00 C ATOM 482 OG SER A 32 -3.312 14.398 -8.652 1.00 0.00 O ATOM 0 H SER A 32 -3.312 10.694 -7.636 1.00 0.00 H new ATOM 0 HA SER A 32 -1.569 12.865 -7.484 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.480 12.402 -9.125 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.583 12.970 -7.888 1.00 0.00 H new ATOM 0 HG SER A 32 -3.953 14.660 -9.346 1.00 0.00 H new ATOM 488 N LYS A 33 -3.681 12.670 -5.004 1.00 0.00 N ATOM 489 CA LYS A 33 -4.045 13.228 -3.704 1.00 0.00 C ATOM 490 C LYS A 33 -2.999 12.896 -2.632 1.00 0.00 C ATOM 491 O LYS A 33 -3.296 12.958 -1.437 1.00 0.00 O ATOM 492 CB LYS A 33 -5.419 12.708 -3.257 1.00 0.00 C ATOM 493 CG LYS A 33 -6.600 13.306 -4.013 1.00 0.00 C ATOM 494 CD LYS A 33 -6.654 12.842 -5.460 1.00 0.00 C ATOM 495 CE LYS A 33 -7.855 13.418 -6.187 1.00 0.00 C ATOM 496 NZ LYS A 33 -7.869 13.040 -7.623 1.00 0.00 N ATOM 0 H LYS A 33 -4.094 11.758 -5.199 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.087 14.311 -3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.439 11.625 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.543 12.914 -2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.527 13.030 -3.511 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.533 14.394 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.740 13.141 -5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.696 11.753 -5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.770 13.067 -5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.846 14.504 -6.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.705 13.454 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.008 13.397 -8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.904 12.004 -7.709 1.00 0.00 H new ATOM 510 N ALA A 34 -1.783 12.555 -3.067 1.00 0.00 N ATOM 511 CA ALA A 34 -0.682 12.220 -2.160 1.00 0.00 C ATOM 512 C ALA A 34 -0.985 10.967 -1.335 1.00 0.00 C ATOM 513 O ALA A 34 -0.911 10.979 -0.103 1.00 0.00 O ATOM 514 CB ALA A 34 -0.345 13.399 -1.254 1.00 0.00 C ATOM 0 H ALA A 34 -1.534 12.503 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 34 0.190 12.001 -2.776 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.475 13.125 -0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.049 14.253 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.220 13.663 -0.660 1.00 0.00 H new ATOM 520 N VAL A 35 -1.312 9.882 -2.028 1.00 0.00 N ATOM 521 CA VAL A 35 -1.616 8.602 -1.387 1.00 0.00 C ATOM 522 C VAL A 35 -0.781 7.498 -2.024 1.00 0.00 C ATOM 523 O VAL A 35 -0.532 7.535 -3.218 1.00 0.00 O ATOM 524 CB VAL A 35 -3.112 8.232 -1.533 1.00 0.00 C ATOM 525 CG1 VAL A 35 -3.451 6.998 -0.707 1.00 0.00 C ATOM 526 CG2 VAL A 35 -3.999 9.397 -1.138 1.00 0.00 C ATOM 0 H VAL A 35 -1.374 9.862 -3.046 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.381 8.701 -0.327 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.298 8.002 -2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.508 6.759 -0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.848 6.156 -1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.240 7.195 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.045 9.112 -1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.805 9.667 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.785 10.251 -1.781 1.00 0.00 H new ATOM 536 N CYS A 36 -0.340 6.527 -1.246 1.00 0.00 N ATOM 537 CA CYS A 36 0.458 5.446 -1.791 1.00 0.00 C ATOM 538 C CYS A 36 -0.123 4.089 -1.432 1.00 0.00 C ATOM 539 O CYS A 36 -0.098 3.670 -0.273 1.00 0.00 O ATOM 540 CB CYS A 36 1.892 5.548 -1.296 1.00 0.00 C ATOM 541 SG CYS A 36 2.825 6.919 -2.042 1.00 0.00 S ATOM 0 H CYS A 36 -0.519 6.465 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 36 0.446 5.539 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.886 5.671 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.408 4.611 -1.507 1.00 0.00 H new ATOM 546 N VAL A 37 -0.637 3.406 -2.441 1.00 0.00 N ATOM 547 CA VAL A 37 -1.217 2.086 -2.260 1.00 0.00 C ATOM 548 C VAL A 37 -0.212 1.014 -2.669 1.00 0.00 C ATOM 549 O VAL A 37 0.324 1.053 -3.778 1.00 0.00 O ATOM 550 CB VAL A 37 -2.513 1.922 -3.083 1.00 0.00 C ATOM 551 CG1 VAL A 37 -3.123 0.543 -2.877 1.00 0.00 C ATOM 552 CG2 VAL A 37 -3.512 3.010 -2.722 1.00 0.00 C ATOM 0 H VAL A 37 -0.664 3.748 -3.402 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.466 1.973 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.259 2.020 -4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.034 0.456 -3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.412 -0.220 -3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.361 0.404 -1.822 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.420 2.880 -3.311 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.755 2.944 -1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.078 3.987 -2.935 1.00 0.00 H new ATOM 562 N CYS A 38 0.035 0.067 -1.772 1.00 0.00 N ATOM 563 CA CYS A 38 0.974 -1.022 -2.020 1.00 0.00 C ATOM 564 C CYS A 38 0.569 -1.832 -3.238 1.00 0.00 C ATOM 565 O CYS A 38 -0.610 -2.136 -3.434 1.00 0.00 O ATOM 566 CB CYS A 38 1.067 -1.928 -0.789 1.00 0.00 C ATOM 567 SG CYS A 38 1.713 -1.100 0.701 1.00 0.00 S ATOM 0 H CYS A 38 -0.408 0.032 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 38 1.953 -0.585 -2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.076 -2.326 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.707 -2.778 -1.025 1.00 0.00 H new ATOM 572 N ARG A 39 1.548 -2.177 -4.063 1.00 0.00 N ATOM 573 CA ARG A 39 1.280 -2.945 -5.258 1.00 0.00 C ATOM 574 C ARG A 39 2.436 -3.877 -5.560 1.00 0.00 C ATOM 575 O ARG A 39 3.599 -3.525 -5.366 1.00 0.00 O ATOM 576 CB ARG A 39 1.037 -2.028 -6.462 1.00 0.00 C ATOM 577 CG ARG A 39 2.277 -1.273 -6.917 1.00 0.00 C ATOM 578 CD ARG A 39 2.096 -0.685 -8.306 1.00 0.00 C ATOM 579 NE ARG A 39 1.668 -1.694 -9.276 1.00 0.00 N ATOM 580 CZ ARG A 39 1.615 -1.489 -10.591 1.00 0.00 C ATOM 581 NH1 ARG A 39 2.023 -0.336 -11.103 1.00 0.00 N ATOM 582 NH2 ARG A 39 1.172 -2.448 -11.392 1.00 0.00 N ATOM 0 H ARG A 39 2.529 -1.936 -3.923 1.00 0.00 H new ATOM 0 HA ARG A 39 0.379 -3.532 -5.078 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.661 -2.626 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.258 -1.309 -6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.497 -0.474 -6.209 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.134 -1.946 -6.915 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.359 0.117 -8.267 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.034 -0.239 -8.636 1.00 0.00 H new ATOM 0 HE ARG A 39 1.393 -2.611 -8.923 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.379 0.397 -10.489 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.981 -0.182 -12.110 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.872 -3.341 -11.001 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.131 -2.293 -12.399 1.00 0.00 H new ATOM 596 N ASN A 40 2.101 -5.058 -6.033 1.00 0.00 N ATOM 597 CA ASN A 40 3.092 -6.062 -6.394 1.00 0.00 C ATOM 598 C ASN A 40 3.213 -6.155 -7.906 1.00 0.00 C ATOM 599 O ASN A 40 2.847 -5.175 -8.585 1.00 0.00 O ATOM 600 CB ASN A 40 2.727 -7.429 -5.823 1.00 0.00 C ATOM 601 CG ASN A 40 3.080 -7.562 -4.361 1.00 0.00 C ATOM 602 OD1 ASN A 40 4.223 -7.338 -3.964 1.00 0.00 O ATOM 603 ND2 ASN A 40 2.107 -7.937 -3.551 1.00 0.00 N ATOM 604 OXT ASN A 40 3.663 -7.206 -8.415 1.00 0.00 O ATOM 0 H ASN A 40 1.136 -5.354 -6.180 1.00 0.00 H new ATOM 0 HA ASN A 40 4.049 -5.757 -5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.658 -7.598 -5.951 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.243 -8.204 -6.389 1.00 0.00 H new ATOM 0 HD21 ASN A 40 2.289 -8.051 -2.554 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.173 -8.112 -3.922 1.00 0.00 H new