USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 GLN : amide:sc= -3.17! C(o=-3.2!,f=-11!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.99! C(o=-2!,f=-3.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 30:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.0099) USER MOD Single : A 20 ASN : amide:sc= 0.478! C(o=0.48!,f=-5.4!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.269 K(o=0.27,f=-5!) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 0.091 (180deg=0.0208) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 60:sc= 0.486 USER MOD Single : A 41 THR OG1 : rot -86:sc= 0.365 USER MOD Single : A 43 SER OG : rot 17:sc= -4.32 USER MOD Single : A 52 ASN : amide:sc= -0.495 X(o=-0.5,f=-0.5) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.619 14.362 -2.838 1.00 0.00 N ATOM 2 CA LYS A 1 -3.279 13.412 -3.779 1.00 0.00 C ATOM 3 C LYS A 1 -2.227 12.572 -4.508 1.00 0.00 C ATOM 4 O LYS A 1 -1.824 12.885 -5.610 1.00 0.00 O ATOM 5 CB LYS A 1 -4.039 14.297 -4.770 1.00 0.00 C ATOM 6 CG LYS A 1 -5.330 13.594 -5.194 1.00 0.00 C ATOM 7 CD LYS A 1 -5.050 12.691 -6.398 1.00 0.00 C ATOM 8 CE LYS A 1 -6.035 13.019 -7.523 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.294 12.316 -7.150 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.343 14.926 -2.349 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.065 13.829 -2.138 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.988 14.995 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.941 12.715 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.269 15.259 -4.312 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.419 14.500 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.723 13.003 -4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.091 14.332 -5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.026 12.835 -6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.145 11.644 -6.111 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.194 14.094 -7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.662 12.675 -8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.019 12.494 -7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.114 11.294 -7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.630 12.669 -6.231 1.00 0.00 H new ATOM 25 N ILE A 2 -1.781 11.506 -3.901 1.00 0.00 N ATOM 26 CA ILE A 2 -0.757 10.649 -4.564 1.00 0.00 C ATOM 27 C ILE A 2 -1.303 9.235 -4.772 1.00 0.00 C ATOM 28 O ILE A 2 -2.289 8.844 -4.179 1.00 0.00 O ATOM 29 CB ILE A 2 0.433 10.629 -3.605 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.658 10.075 -4.334 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.112 9.741 -2.400 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.829 9.970 -3.358 1.00 0.00 C ATOM 0 H ILE A 2 -2.080 11.192 -2.978 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.479 11.029 -5.547 1.00 0.00 H new ATOM 0 HB ILE A 2 0.637 11.642 -3.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.432 9.095 -4.754 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.923 10.725 -5.168 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.963 9.730 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.762 10.134 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.094 8.726 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.702 9.575 -3.878 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.060 10.958 -2.959 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.561 9.302 -2.539 1.00 0.00 H new ATOM 44 N ASP A 3 -0.667 8.468 -5.612 1.00 0.00 N ATOM 45 CA ASP A 3 -1.145 7.080 -5.865 1.00 0.00 C ATOM 46 C ASP A 3 0.047 6.129 -6.004 1.00 0.00 C ATOM 47 O ASP A 3 1.040 6.452 -6.626 1.00 0.00 O ATOM 48 CB ASP A 3 -1.921 7.163 -7.179 1.00 0.00 C ATOM 49 CG ASP A 3 -1.116 7.976 -8.196 1.00 0.00 C ATOM 50 OD1 ASP A 3 0.044 7.654 -8.395 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.673 8.904 -8.757 1.00 0.00 O ATOM 0 H ASP A 3 0.164 8.742 -6.135 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.762 6.699 -5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.110 6.162 -7.566 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.892 7.629 -7.012 1.00 0.00 H new ATOM 56 N GLY A 4 -0.044 4.961 -5.431 1.00 0.00 N ATOM 57 CA GLY A 4 1.089 3.994 -5.534 1.00 0.00 C ATOM 58 C GLY A 4 0.723 2.683 -4.837 1.00 0.00 C ATOM 59 O GLY A 4 -0.429 2.412 -4.566 1.00 0.00 O ATOM 0 H GLY A 4 -0.849 4.634 -4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.323 3.805 -6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.984 4.420 -5.079 1.00 0.00 H new ATOM 63 N TYR A 5 1.701 1.865 -4.543 1.00 0.00 N ATOM 64 CA TYR A 5 1.410 0.568 -3.861 1.00 0.00 C ATOM 65 C TYR A 5 1.833 0.635 -2.393 1.00 0.00 C ATOM 66 O TYR A 5 3.002 0.544 -2.076 1.00 0.00 O ATOM 67 CB TYR A 5 2.241 -0.481 -4.607 1.00 0.00 C ATOM 68 CG TYR A 5 2.157 -0.240 -6.096 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.958 0.198 -6.669 1.00 0.00 C ATOM 70 CD2 TYR A 5 3.282 -0.453 -6.902 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.882 0.422 -8.048 1.00 0.00 C ATOM 72 CE2 TYR A 5 3.207 -0.228 -8.281 1.00 0.00 C ATOM 73 CZ TYR A 5 2.006 0.208 -8.855 1.00 0.00 C ATOM 74 OH TYR A 5 1.932 0.428 -10.216 1.00 0.00 O ATOM 0 H TYR A 5 2.686 2.038 -4.745 1.00 0.00 H new ATOM 0 HA TYR A 5 0.347 0.330 -3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.280 -0.434 -4.280 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.877 -1.481 -4.371 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.091 0.363 -6.047 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.207 -0.791 -6.459 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.044 0.760 -8.490 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.075 -0.390 -8.903 1.00 0.00 H new ATOM 0 HH TYR A 5 2.800 0.233 -10.627 1.00 0.00 H new ATOM 84 N PRO A 6 0.860 0.799 -1.545 1.00 0.00 N ATOM 85 CA PRO A 6 1.125 0.890 -0.088 1.00 0.00 C ATOM 86 C PRO A 6 1.469 -0.487 0.501 1.00 0.00 C ATOM 87 O PRO A 6 0.624 -1.353 0.618 1.00 0.00 O ATOM 88 CB PRO A 6 -0.195 1.405 0.479 1.00 0.00 C ATOM 89 CG PRO A 6 -1.236 0.989 -0.513 1.00 0.00 C ATOM 90 CD PRO A 6 -0.568 0.916 -1.860 1.00 0.00 C ATOM 0 HA PRO A 6 1.974 1.532 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.395 0.978 1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.176 2.488 0.599 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.660 0.022 -0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.058 1.705 -0.530 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.921 0.059 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.773 1.806 -2.456 1.00 0.00 H new ATOM 98 N VAL A 7 2.702 -0.685 0.887 1.00 0.00 N ATOM 99 CA VAL A 7 3.106 -1.993 1.489 1.00 0.00 C ATOM 100 C VAL A 7 2.947 -1.934 3.006 1.00 0.00 C ATOM 101 O VAL A 7 2.273 -1.073 3.538 1.00 0.00 O ATOM 102 CB VAL A 7 4.582 -2.168 1.125 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.755 -2.027 -0.387 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.407 -1.096 1.838 1.00 0.00 C ATOM 0 H VAL A 7 3.450 0.004 0.812 1.00 0.00 H new ATOM 0 HA VAL A 7 2.496 -2.819 1.124 1.00 0.00 H new ATOM 0 HB VAL A 7 4.921 -3.156 1.435 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.806 -2.152 -0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.164 -2.790 -0.894 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.419 -1.039 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.460 -1.217 1.582 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.068 -0.108 1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.282 -1.198 2.916 1.00 0.00 H new ATOM 114 N ASP A 8 3.569 -2.835 3.707 1.00 0.00 N ATOM 115 CA ASP A 8 3.462 -2.824 5.194 1.00 0.00 C ATOM 116 C ASP A 8 4.369 -1.734 5.772 1.00 0.00 C ATOM 117 O ASP A 8 3.955 -0.610 5.977 1.00 0.00 O ATOM 118 CB ASP A 8 3.937 -4.207 5.640 1.00 0.00 C ATOM 119 CG ASP A 8 4.043 -4.242 7.165 1.00 0.00 C ATOM 120 OD1 ASP A 8 3.157 -3.708 7.813 1.00 0.00 O ATOM 121 OD2 ASP A 8 5.007 -4.801 7.660 1.00 0.00 O ATOM 0 H ASP A 8 4.147 -3.580 3.318 1.00 0.00 H new ATOM 0 HA ASP A 8 2.448 -2.616 5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.240 -4.971 5.296 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.905 -4.433 5.192 1.00 0.00 H new ATOM 126 N TYR A 9 5.605 -2.058 6.028 1.00 0.00 N ATOM 127 CA TYR A 9 6.547 -1.045 6.584 1.00 0.00 C ATOM 128 C TYR A 9 7.930 -1.223 5.952 1.00 0.00 C ATOM 129 O TYR A 9 8.458 -0.327 5.324 1.00 0.00 O ATOM 130 CB TYR A 9 6.600 -1.334 8.084 1.00 0.00 C ATOM 131 CG TYR A 9 5.819 -0.279 8.831 1.00 0.00 C ATOM 132 CD1 TYR A 9 4.422 -0.249 8.742 1.00 0.00 C ATOM 133 CD2 TYR A 9 6.491 0.667 9.614 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.698 0.728 9.434 1.00 0.00 C ATOM 135 CE2 TYR A 9 5.766 1.644 10.307 1.00 0.00 C ATOM 136 CZ TYR A 9 4.370 1.675 10.217 1.00 0.00 C ATOM 137 OH TYR A 9 3.656 2.638 10.902 1.00 0.00 O ATOM 0 H TYR A 9 6.006 -2.984 5.876 1.00 0.00 H new ATOM 0 HA TYR A 9 6.229 -0.022 6.381 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.186 -2.321 8.289 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.635 -1.345 8.426 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.903 -0.980 8.139 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.568 0.643 9.684 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.621 0.752 9.364 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.284 2.374 10.911 1.00 0.00 H new ATOM 0 HH TYR A 9 4.275 3.214 11.397 1.00 0.00 H new ATOM 147 N TRP A 10 8.511 -2.379 6.106 1.00 0.00 N ATOM 148 CA TRP A 10 9.855 -2.629 5.511 1.00 0.00 C ATOM 149 C TRP A 10 9.717 -3.545 4.293 1.00 0.00 C ATOM 150 O TRP A 10 10.642 -4.239 3.916 1.00 0.00 O ATOM 151 CB TRP A 10 10.653 -3.325 6.616 1.00 0.00 C ATOM 152 CG TRP A 10 10.471 -2.592 7.905 1.00 0.00 C ATOM 153 CD1 TRP A 10 11.092 -1.436 8.235 1.00 0.00 C ATOM 154 CD2 TRP A 10 9.630 -2.945 9.042 1.00 0.00 C ATOM 155 NE1 TRP A 10 10.684 -1.056 9.501 1.00 0.00 N ATOM 156 CE2 TRP A 10 9.783 -1.954 10.040 1.00 0.00 C ATOM 157 CE3 TRP A 10 8.758 -4.017 9.299 1.00 0.00 C ATOM 158 CZ2 TRP A 10 9.094 -2.024 11.252 1.00 0.00 C ATOM 159 CZ3 TRP A 10 8.064 -4.091 10.518 1.00 0.00 C ATOM 160 CH2 TRP A 10 8.232 -3.097 11.492 1.00 0.00 C ATOM 0 H TRP A 10 8.113 -3.165 6.620 1.00 0.00 H new ATOM 0 HA TRP A 10 10.341 -1.713 5.175 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.320 -4.357 6.723 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.710 -3.357 6.350 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.791 -0.898 7.612 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.009 -0.215 9.978 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.621 -4.788 8.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 9.226 -1.255 11.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.397 -4.919 10.706 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.696 -3.161 12.427 1.00 0.00 H new ATOM 171 N ASN A 11 8.563 -3.558 3.680 1.00 0.00 N ATOM 172 CA ASN A 11 8.357 -4.434 2.493 1.00 0.00 C ATOM 173 C ASN A 11 8.636 -5.893 2.872 1.00 0.00 C ATOM 174 O ASN A 11 8.815 -6.743 2.021 1.00 0.00 O ATOM 175 CB ASN A 11 9.379 -3.949 1.466 1.00 0.00 C ATOM 176 CG ASN A 11 9.200 -2.448 1.233 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.183 -2.018 0.730 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.155 -1.628 1.579 1.00 0.00 N ATOM 0 H ASN A 11 7.754 -2.999 3.951 1.00 0.00 H new ATOM 0 HA ASN A 11 7.338 -4.386 2.110 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.390 -4.154 1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.252 -4.490 0.528 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.046 -0.625 1.427 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.010 -1.990 2.002 1.00 0.00 H new ATOM 185 N CYS A 12 8.685 -6.185 4.143 1.00 0.00 N ATOM 186 CA CYS A 12 8.965 -7.583 4.581 1.00 0.00 C ATOM 187 C CYS A 12 7.659 -8.349 4.786 1.00 0.00 C ATOM 188 O CYS A 12 7.534 -9.499 4.412 1.00 0.00 O ATOM 189 CB CYS A 12 9.711 -7.434 5.906 1.00 0.00 C ATOM 190 SG CYS A 12 10.667 -8.934 6.239 1.00 0.00 S ATOM 0 H CYS A 12 8.543 -5.515 4.899 1.00 0.00 H new ATOM 0 HA CYS A 12 9.543 -8.139 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.374 -6.570 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.003 -7.255 6.715 1.00 0.00 H new ATOM 195 N LYS A 13 6.688 -7.720 5.381 1.00 0.00 N ATOM 196 CA LYS A 13 5.388 -8.409 5.616 1.00 0.00 C ATOM 197 C LYS A 13 4.764 -8.834 4.283 1.00 0.00 C ATOM 198 O LYS A 13 5.048 -9.899 3.769 1.00 0.00 O ATOM 199 CB LYS A 13 4.514 -7.370 6.319 1.00 0.00 C ATOM 200 CG LYS A 13 4.834 -7.365 7.814 1.00 0.00 C ATOM 201 CD LYS A 13 4.662 -8.777 8.379 1.00 0.00 C ATOM 202 CE LYS A 13 3.985 -8.699 9.749 1.00 0.00 C ATOM 203 NZ LYS A 13 2.524 -8.736 9.457 1.00 0.00 N ATOM 0 H LYS A 13 6.736 -6.758 5.716 1.00 0.00 H new ATOM 0 HA LYS A 13 5.500 -9.315 6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.692 -6.382 5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.460 -7.599 6.162 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.855 -7.019 7.977 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.175 -6.671 8.335 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.062 -9.382 7.699 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.632 -9.265 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.282 -9.533 10.385 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.260 -7.784 10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.990 -8.686 10.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.270 -7.927 8.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.291 -9.621 8.963 1.00 0.00 H new ATOM 217 N ARG A 14 3.918 -8.016 3.719 1.00 0.00 N ATOM 218 CA ARG A 14 3.280 -8.386 2.421 1.00 0.00 C ATOM 219 C ARG A 14 3.086 -7.143 1.544 1.00 0.00 C ATOM 220 O ARG A 14 2.164 -6.375 1.738 1.00 0.00 O ATOM 221 CB ARG A 14 1.925 -8.983 2.807 1.00 0.00 C ATOM 222 CG ARG A 14 2.105 -10.442 3.237 1.00 0.00 C ATOM 223 CD ARG A 14 2.018 -11.354 2.010 1.00 0.00 C ATOM 224 NE ARG A 14 3.410 -11.433 1.488 1.00 0.00 N ATOM 225 CZ ARG A 14 3.645 -12.021 0.345 1.00 0.00 C ATOM 226 NH1 ARG A 14 2.843 -11.827 -0.665 1.00 0.00 N ATOM 227 NH2 ARG A 14 4.679 -12.807 0.216 1.00 0.00 N ATOM 0 H ARG A 14 3.641 -7.110 4.098 1.00 0.00 H new ATOM 0 HA ARG A 14 3.890 -9.083 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.481 -8.407 3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.238 -8.925 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.069 -10.570 3.730 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.338 -10.716 3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.641 -12.341 2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.339 -10.945 1.262 1.00 0.00 H new ATOM 0 HE ARG A 14 4.179 -11.029 2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.032 -11.216 -0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.026 -12.286 -1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.304 -12.962 1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.863 -13.266 -0.676 1.00 0.00 H new ATOM 241 N ILE A 15 3.941 -6.944 0.576 1.00 0.00 N ATOM 242 CA ILE A 15 3.795 -5.756 -0.318 1.00 0.00 C ATOM 243 C ILE A 15 2.324 -5.593 -0.714 1.00 0.00 C ATOM 244 O ILE A 15 1.853 -4.508 -0.996 1.00 0.00 O ATOM 245 CB ILE A 15 4.659 -6.077 -1.541 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.906 -4.798 -2.344 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.945 -7.101 -2.428 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.296 -4.852 -2.980 1.00 0.00 C ATOM 0 H ILE A 15 4.733 -7.551 0.365 1.00 0.00 H new ATOM 0 HA ILE A 15 4.104 -4.825 0.157 1.00 0.00 H new ATOM 0 HB ILE A 15 5.611 -6.490 -1.207 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.145 -4.689 -3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.826 -3.927 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.565 -7.325 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.771 -8.015 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.990 -6.692 -2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.470 -3.940 -3.552 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.051 -4.940 -2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.359 -5.714 -3.644 1.00 0.00 H new ATOM 260 N CYS A 16 1.601 -6.678 -0.735 1.00 0.00 N ATOM 261 CA CYS A 16 0.159 -6.620 -1.103 1.00 0.00 C ATOM 262 C CYS A 16 -0.578 -7.850 -0.569 1.00 0.00 C ATOM 263 O CYS A 16 -0.440 -8.941 -1.087 1.00 0.00 O ATOM 264 CB CYS A 16 0.148 -6.621 -2.626 1.00 0.00 C ATOM 265 SG CYS A 16 -1.553 -6.763 -3.224 1.00 0.00 S ATOM 0 H CYS A 16 1.950 -7.610 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.338 -5.745 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.601 -5.704 -3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.747 -7.450 -3.003 1.00 0.00 H new ATOM 270 N TRP A 17 -1.364 -7.685 0.458 1.00 0.00 N ATOM 271 CA TRP A 17 -2.110 -8.850 1.015 1.00 0.00 C ATOM 272 C TRP A 17 -2.925 -9.522 -0.093 1.00 0.00 C ATOM 273 O TRP A 17 -2.805 -9.185 -1.255 1.00 0.00 O ATOM 274 CB TRP A 17 -3.034 -8.258 2.080 1.00 0.00 C ATOM 275 CG TRP A 17 -2.567 -8.682 3.435 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.048 -9.895 3.732 1.00 0.00 C ATOM 277 CD2 TRP A 17 -2.565 -7.921 4.679 1.00 0.00 C ATOM 278 NE1 TRP A 17 -1.729 -9.929 5.078 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.029 -8.736 5.704 1.00 0.00 C ATOM 280 CE3 TRP A 17 -2.972 -6.617 5.013 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -1.902 -8.274 7.015 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -2.844 -6.148 6.332 1.00 0.00 C ATOM 283 CH2 TRP A 17 -2.312 -6.975 7.331 1.00 0.00 C ATOM 0 H TRP A 17 -1.522 -6.797 0.935 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.448 -9.609 1.432 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.039 -7.170 2.009 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.058 -8.593 1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -1.906 -10.705 3.032 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.322 -10.737 5.550 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.385 -5.972 4.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.490 -8.915 7.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.158 -5.144 6.577 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.219 -6.610 8.343 1.00 0.00 H new ATOM 294 N TYR A 18 -3.753 -10.469 0.252 1.00 0.00 N ATOM 295 CA TYR A 18 -4.572 -11.156 -0.789 1.00 0.00 C ATOM 296 C TYR A 18 -6.056 -10.855 -0.576 1.00 0.00 C ATOM 297 O TYR A 18 -6.912 -11.677 -0.838 1.00 0.00 O ATOM 298 CB TYR A 18 -4.292 -12.645 -0.597 1.00 0.00 C ATOM 299 CG TYR A 18 -2.883 -12.949 -1.043 1.00 0.00 C ATOM 300 CD1 TYR A 18 -2.592 -13.075 -2.407 1.00 0.00 C ATOM 301 CD2 TYR A 18 -1.867 -13.102 -0.093 1.00 0.00 C ATOM 302 CE1 TYR A 18 -1.285 -13.355 -2.820 1.00 0.00 C ATOM 303 CE2 TYR A 18 -0.560 -13.382 -0.507 1.00 0.00 C ATOM 304 CZ TYR A 18 -0.268 -13.509 -1.871 1.00 0.00 C ATOM 305 OH TYR A 18 1.021 -13.784 -2.279 1.00 0.00 O ATOM 0 H TYR A 18 -3.899 -10.797 1.207 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.323 -10.823 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.421 -12.919 0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.004 -13.238 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.376 -12.956 -3.140 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.091 -13.004 0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.061 -13.452 -3.872 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.224 -13.500 0.226 1.00 0.00 H new ATOM 0 HH TYR A 18 1.176 -13.388 -3.162 1.00 0.00 H new ATOM 315 N ASN A 19 -6.368 -9.680 -0.105 1.00 0.00 N ATOM 316 CA ASN A 19 -7.795 -9.322 0.121 1.00 0.00 C ATOM 317 C ASN A 19 -8.092 -7.951 -0.488 1.00 0.00 C ATOM 318 O ASN A 19 -7.254 -7.071 -0.497 1.00 0.00 O ATOM 319 CB ASN A 19 -7.959 -9.287 1.640 1.00 0.00 C ATOM 320 CG ASN A 19 -8.712 -10.536 2.100 1.00 0.00 C ATOM 321 OD1 ASN A 19 -8.156 -11.379 2.776 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.961 -10.693 1.758 1.00 0.00 N ATOM 0 H ASN A 19 -5.695 -8.951 0.133 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.481 -10.031 -0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.982 -9.240 2.121 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.504 -8.391 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.471 -11.524 2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.427 -9.985 1.191 1.00 0.00 H new ATOM 329 N ASN A 20 -9.276 -7.763 -1.002 1.00 0.00 N ATOM 330 CA ASN A 20 -9.622 -6.449 -1.612 1.00 0.00 C ATOM 331 C ASN A 20 -10.038 -5.452 -0.528 1.00 0.00 C ATOM 332 O ASN A 20 -10.514 -4.372 -0.814 1.00 0.00 O ATOM 333 CB ASN A 20 -10.793 -6.745 -2.549 1.00 0.00 C ATOM 334 CG ASN A 20 -11.912 -7.436 -1.767 1.00 0.00 C ATOM 335 OD1 ASN A 20 -11.684 -8.429 -1.103 1.00 0.00 O ATOM 336 ND2 ASN A 20 -13.122 -6.950 -1.817 1.00 0.00 N ATOM 0 H ASN A 20 -10.018 -8.462 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.779 -6.005 -2.141 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.162 -5.819 -2.991 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.463 -7.381 -3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.875 -7.403 -1.299 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.314 -6.117 -2.374 1.00 0.00 H new ATOM 343 N LYS A 21 -9.860 -5.805 0.715 1.00 0.00 N ATOM 344 CA LYS A 21 -10.245 -4.876 1.815 1.00 0.00 C ATOM 345 C LYS A 21 -9.071 -4.675 2.776 1.00 0.00 C ATOM 346 O LYS A 21 -8.891 -3.613 3.335 1.00 0.00 O ATOM 347 CB LYS A 21 -11.409 -5.563 2.527 1.00 0.00 C ATOM 348 CG LYS A 21 -12.732 -4.990 2.014 1.00 0.00 C ATOM 349 CD LYS A 21 -13.179 -3.844 2.924 1.00 0.00 C ATOM 350 CE LYS A 21 -14.490 -4.222 3.616 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.561 -3.791 2.675 1.00 0.00 N ATOM 0 H LYS A 21 -9.465 -6.696 1.017 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.521 -3.890 1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.373 -6.638 2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.329 -5.414 3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.613 -4.631 0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.494 -5.769 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.410 -3.635 3.668 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.313 -2.933 2.340 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.541 -5.294 3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.586 -3.721 4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.491 -4.017 3.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.492 -2.765 2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.448 -4.289 1.769 1.00 0.00 H new ATOM 365 N TYR A 22 -8.270 -5.686 2.975 1.00 0.00 N ATOM 366 CA TYR A 22 -7.110 -5.545 3.903 1.00 0.00 C ATOM 367 C TYR A 22 -6.271 -4.322 3.519 1.00 0.00 C ATOM 368 O TYR A 22 -5.737 -3.634 4.366 1.00 0.00 O ATOM 369 CB TYR A 22 -6.302 -6.832 3.729 1.00 0.00 C ATOM 370 CG TYR A 22 -6.385 -7.651 4.995 1.00 0.00 C ATOM 371 CD1 TYR A 22 -5.892 -7.132 6.199 1.00 0.00 C ATOM 372 CD2 TYR A 22 -6.956 -8.929 4.967 1.00 0.00 C ATOM 373 CE1 TYR A 22 -5.969 -7.888 7.373 1.00 0.00 C ATOM 374 CE2 TYR A 22 -7.033 -9.686 6.142 1.00 0.00 C ATOM 375 CZ TYR A 22 -6.540 -9.167 7.345 1.00 0.00 C ATOM 376 OH TYR A 22 -6.617 -9.914 8.502 1.00 0.00 O ATOM 0 H TYR A 22 -8.367 -6.602 2.537 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.423 -5.401 4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.687 -7.405 2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.262 -6.594 3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.452 -6.146 6.221 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.337 -9.331 4.040 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.589 -7.486 8.300 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.473 -10.672 6.120 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.041 -10.776 8.307 1.00 0.00 H new ATOM 386 N CYS A 23 -6.154 -4.044 2.249 1.00 0.00 N ATOM 387 CA CYS A 23 -5.352 -2.863 1.815 1.00 0.00 C ATOM 388 C CYS A 23 -6.240 -1.616 1.762 1.00 0.00 C ATOM 389 O CYS A 23 -5.788 -0.508 1.976 1.00 0.00 O ATOM 390 CB CYS A 23 -4.846 -3.221 0.418 1.00 0.00 C ATOM 391 SG CYS A 23 -3.045 -3.053 0.364 1.00 0.00 S ATOM 0 H CYS A 23 -6.578 -4.582 1.494 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.533 -2.643 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.134 -4.242 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.305 -2.568 -0.324 1.00 0.00 H new ATOM 396 N ASN A 24 -7.501 -1.791 1.475 1.00 0.00 N ATOM 397 CA ASN A 24 -8.426 -0.624 1.405 1.00 0.00 C ATOM 398 C ASN A 24 -8.662 -0.048 2.804 1.00 0.00 C ATOM 399 O ASN A 24 -8.504 1.132 3.032 1.00 0.00 O ATOM 400 CB ASN A 24 -9.726 -1.194 0.839 1.00 0.00 C ATOM 401 CG ASN A 24 -10.542 -0.076 0.188 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.992 0.892 -0.293 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.844 -0.173 0.154 1.00 0.00 N ATOM 0 H ASN A 24 -7.932 -2.696 1.285 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.027 0.185 0.793 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.505 -1.970 0.106 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.305 -1.663 1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.399 0.566 -0.277 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.305 -0.988 0.559 1.00 0.00 H new ATOM 410 N ASP A 25 -9.045 -0.872 3.740 1.00 0.00 N ATOM 411 CA ASP A 25 -9.294 -0.368 5.121 1.00 0.00 C ATOM 412 C ASP A 25 -8.107 0.469 5.603 1.00 0.00 C ATOM 413 O ASP A 25 -8.269 1.558 6.117 1.00 0.00 O ATOM 414 CB ASP A 25 -9.452 -1.621 5.982 1.00 0.00 C ATOM 415 CG ASP A 25 -9.910 -1.219 7.384 1.00 0.00 C ATOM 416 OD1 ASP A 25 -9.883 -0.034 7.677 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.282 -2.099 8.141 1.00 0.00 O ATOM 0 H ASP A 25 -9.196 -1.872 3.609 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.174 0.273 5.171 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.178 -2.297 5.530 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.506 -2.160 6.037 1.00 0.00 H new ATOM 422 N LEU A 26 -6.914 -0.031 5.440 1.00 0.00 N ATOM 423 CA LEU A 26 -5.716 0.737 5.888 1.00 0.00 C ATOM 424 C LEU A 26 -5.472 1.922 4.956 1.00 0.00 C ATOM 425 O LEU A 26 -5.152 3.012 5.389 1.00 0.00 O ATOM 426 CB LEU A 26 -4.557 -0.255 5.811 1.00 0.00 C ATOM 427 CG LEU A 26 -4.267 -0.808 7.206 1.00 0.00 C ATOM 428 CD1 LEU A 26 -3.751 -2.243 7.090 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.208 0.063 7.886 1.00 0.00 C ATOM 0 H LEU A 26 -6.715 -0.937 5.016 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.837 1.143 6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.805 -1.069 5.130 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.670 0.236 5.411 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.182 -0.800 7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.544 -2.637 8.085 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.505 -2.862 6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.836 -2.254 6.498 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.999 -0.329 8.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.294 0.054 7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.576 1.086 7.969 1.00 0.00 H new ATOM 441 N CYS A 27 -5.624 1.724 3.678 1.00 0.00 N ATOM 442 CA CYS A 27 -5.404 2.843 2.723 1.00 0.00 C ATOM 443 C CYS A 27 -6.370 3.988 3.035 1.00 0.00 C ATOM 444 O CYS A 27 -6.042 5.147 2.887 1.00 0.00 O ATOM 445 CB CYS A 27 -5.689 2.247 1.345 1.00 0.00 C ATOM 446 SG CYS A 27 -4.194 1.419 0.740 1.00 0.00 S ATOM 0 H CYS A 27 -5.891 0.836 3.253 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.396 3.254 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.514 1.538 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.992 3.031 0.651 1.00 0.00 H new ATOM 451 N LYS A 28 -7.557 3.668 3.474 1.00 0.00 N ATOM 452 CA LYS A 28 -8.542 4.736 3.803 1.00 0.00 C ATOM 453 C LYS A 28 -8.016 5.584 4.960 1.00 0.00 C ATOM 454 O LYS A 28 -8.271 6.769 5.039 1.00 0.00 O ATOM 455 CB LYS A 28 -9.815 3.992 4.211 1.00 0.00 C ATOM 456 CG LYS A 28 -10.976 4.440 3.322 1.00 0.00 C ATOM 457 CD LYS A 28 -11.346 3.312 2.356 1.00 0.00 C ATOM 458 CE LYS A 28 -12.869 3.178 2.284 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.227 3.594 0.899 1.00 0.00 N ATOM 0 H LYS A 28 -7.887 2.714 3.619 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.723 5.411 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.666 2.916 4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.046 4.192 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.837 4.704 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.697 5.334 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.942 3.520 1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.903 2.374 2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.185 2.154 2.483 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.357 3.812 3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.250 3.774 0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.709 4.461 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.973 2.837 0.233 1.00 0.00 H new ATOM 473 N GLY A 29 -7.269 4.991 5.849 1.00 0.00 N ATOM 474 CA GLY A 29 -6.710 5.774 6.984 1.00 0.00 C ATOM 475 C GLY A 29 -5.813 6.863 6.407 1.00 0.00 C ATOM 476 O GLY A 29 -5.728 7.960 6.923 1.00 0.00 O ATOM 0 H GLY A 29 -7.022 4.001 5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.513 6.215 7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.142 5.126 7.651 1.00 0.00 H new ATOM 480 N LEU A 30 -5.156 6.566 5.319 1.00 0.00 N ATOM 481 CA LEU A 30 -4.273 7.575 4.673 1.00 0.00 C ATOM 482 C LEU A 30 -5.085 8.390 3.663 1.00 0.00 C ATOM 483 O LEU A 30 -4.547 9.018 2.775 1.00 0.00 O ATOM 484 CB LEU A 30 -3.189 6.760 3.969 1.00 0.00 C ATOM 485 CG LEU A 30 -2.421 5.936 5.005 1.00 0.00 C ATOM 486 CD1 LEU A 30 -2.351 4.477 4.550 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.003 6.495 5.143 1.00 0.00 C ATOM 0 H LEU A 30 -5.194 5.662 4.848 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.843 8.279 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.638 6.102 3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.507 7.424 3.437 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.932 5.990 5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.804 3.891 5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.361 4.079 4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.839 4.420 3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.452 5.911 5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.494 6.438 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.052 7.535 5.467 1.00 0.00 H new ATOM 499 N LYS A 31 -6.383 8.377 3.805 1.00 0.00 N ATOM 500 CA LYS A 31 -7.267 9.142 2.878 1.00 0.00 C ATOM 501 C LYS A 31 -7.244 8.536 1.472 1.00 0.00 C ATOM 502 O LYS A 31 -7.628 9.175 0.515 1.00 0.00 O ATOM 503 CB LYS A 31 -6.702 10.564 2.861 1.00 0.00 C ATOM 504 CG LYS A 31 -7.739 11.517 2.261 1.00 0.00 C ATOM 505 CD LYS A 31 -8.244 12.475 3.344 1.00 0.00 C ATOM 506 CE LYS A 31 -7.434 13.772 3.300 1.00 0.00 C ATOM 507 NZ LYS A 31 -8.300 14.742 2.572 1.00 0.00 N ATOM 0 H LYS A 31 -6.875 7.861 4.534 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.306 9.120 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.447 10.878 3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.783 10.595 2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.297 12.081 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.572 10.950 1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.302 12.689 3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.153 12.011 4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.202 14.127 4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.484 13.627 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.812 15.658 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.499 14.381 1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.194 14.865 3.089 1.00 0.00 H new ATOM 521 N ALA A 32 -6.815 7.310 1.332 1.00 0.00 N ATOM 522 CA ALA A 32 -6.791 6.692 -0.022 1.00 0.00 C ATOM 523 C ALA A 32 -8.099 5.937 -0.270 1.00 0.00 C ATOM 524 O ALA A 32 -8.146 4.724 -0.225 1.00 0.00 O ATOM 525 CB ALA A 32 -5.604 5.730 -0.003 1.00 0.00 C ATOM 0 H ALA A 32 -6.483 6.715 2.091 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.693 7.432 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.521 5.235 -0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.688 6.286 0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.754 4.982 0.776 1.00 0.00 H new ATOM 531 N ASP A 33 -9.164 6.651 -0.522 1.00 0.00 N ATOM 532 CA ASP A 33 -10.480 5.987 -0.764 1.00 0.00 C ATOM 533 C ASP A 33 -10.301 4.726 -1.610 1.00 0.00 C ATOM 534 O ASP A 33 -10.458 3.620 -1.133 1.00 0.00 O ATOM 535 CB ASP A 33 -11.312 7.022 -1.520 1.00 0.00 C ATOM 536 CG ASP A 33 -12.707 6.457 -1.790 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.979 5.359 -1.331 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.479 7.130 -2.451 1.00 0.00 O ATOM 0 H ASP A 33 -9.180 7.670 -0.571 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.956 5.675 0.166 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.387 7.940 -0.937 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.824 7.280 -2.460 1.00 0.00 H new ATOM 543 N SER A 34 -9.981 4.888 -2.861 1.00 0.00 N ATOM 544 CA SER A 34 -9.798 3.700 -3.745 1.00 0.00 C ATOM 545 C SER A 34 -8.502 2.970 -3.387 1.00 0.00 C ATOM 546 O SER A 34 -7.463 3.208 -3.969 1.00 0.00 O ATOM 547 CB SER A 34 -9.721 4.269 -5.160 1.00 0.00 C ATOM 548 OG SER A 34 -10.618 3.556 -6.003 1.00 0.00 O ATOM 0 H SER A 34 -9.838 5.791 -3.313 1.00 0.00 H new ATOM 0 HA SER A 34 -10.607 2.977 -3.640 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.976 5.329 -5.152 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.703 4.188 -5.542 1.00 0.00 H new ATOM 0 HG SER A 34 -10.572 3.920 -6.912 1.00 0.00 H new ATOM 554 N GLY A 35 -8.556 2.081 -2.434 1.00 0.00 N ATOM 555 CA GLY A 35 -7.329 1.337 -2.042 1.00 0.00 C ATOM 556 C GLY A 35 -7.563 -0.161 -2.222 1.00 0.00 C ATOM 557 O GLY A 35 -8.151 -0.813 -1.383 1.00 0.00 O ATOM 0 H GLY A 35 -9.397 1.838 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.485 1.660 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.075 1.554 -1.005 1.00 0.00 H new ATOM 561 N TYR A 36 -7.106 -0.712 -3.312 1.00 0.00 N ATOM 562 CA TYR A 36 -7.298 -2.170 -3.547 1.00 0.00 C ATOM 563 C TYR A 36 -5.951 -2.830 -3.844 1.00 0.00 C ATOM 564 O TYR A 36 -5.030 -2.196 -4.322 1.00 0.00 O ATOM 565 CB TYR A 36 -8.226 -2.261 -4.759 1.00 0.00 C ATOM 566 CG TYR A 36 -7.527 -1.707 -5.977 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.597 -0.337 -6.260 1.00 0.00 C ATOM 568 CD2 TYR A 36 -6.814 -2.562 -6.825 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.952 0.176 -7.392 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.169 -2.048 -7.957 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.239 -0.679 -8.241 1.00 0.00 C ATOM 572 OH TYR A 36 -5.604 -0.171 -9.356 1.00 0.00 O ATOM 0 H TYR A 36 -6.608 -0.215 -4.050 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.719 -2.680 -2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.513 -3.298 -4.933 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.144 -1.704 -4.569 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.148 0.323 -5.606 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.761 -3.618 -6.606 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.005 1.232 -7.610 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.618 -2.708 -8.611 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.938 0.492 -9.079 1.00 0.00 H new ATOM 582 N CYS A 37 -5.823 -4.096 -3.562 1.00 0.00 N ATOM 583 CA CYS A 37 -4.529 -4.786 -3.824 1.00 0.00 C ATOM 584 C CYS A 37 -4.621 -5.623 -5.101 1.00 0.00 C ATOM 585 O CYS A 37 -5.656 -6.172 -5.421 1.00 0.00 O ATOM 586 CB CYS A 37 -4.311 -5.687 -2.607 1.00 0.00 C ATOM 587 SG CYS A 37 -2.605 -5.521 -2.028 1.00 0.00 S ATOM 0 H CYS A 37 -6.556 -4.682 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.708 -4.083 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.004 -5.414 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.518 -6.725 -2.868 1.00 0.00 H new ATOM 592 N TRP A 38 -3.545 -5.731 -5.833 1.00 0.00 N ATOM 593 CA TRP A 38 -3.581 -6.541 -7.083 1.00 0.00 C ATOM 594 C TRP A 38 -3.454 -8.028 -6.737 1.00 0.00 C ATOM 595 O TRP A 38 -2.821 -8.392 -5.766 1.00 0.00 O ATOM 596 CB TRP A 38 -2.377 -6.074 -7.899 1.00 0.00 C ATOM 597 CG TRP A 38 -2.622 -6.365 -9.343 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.028 -7.354 -10.046 1.00 0.00 C ATOM 599 CD2 TRP A 38 -3.515 -5.684 -10.268 1.00 0.00 C ATOM 600 NE1 TRP A 38 -2.493 -7.319 -11.348 1.00 0.00 N ATOM 601 CE2 TRP A 38 -3.415 -6.308 -11.533 1.00 0.00 C ATOM 602 CE3 TRP A 38 -4.393 -4.595 -10.132 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -4.160 -5.865 -12.627 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -5.146 -4.147 -11.230 1.00 0.00 C ATOM 605 CH2 TRP A 38 -5.029 -4.781 -12.476 1.00 0.00 C ATOM 0 H TRP A 38 -2.647 -5.296 -5.621 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.512 -6.415 -7.635 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.215 -5.006 -7.753 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.474 -6.582 -7.561 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.308 -8.057 -9.655 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.192 -7.961 -12.081 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.489 -4.099 -9.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -4.066 -6.357 -13.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -5.819 -3.310 -11.114 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -5.610 -4.432 -13.317 1.00 0.00 H new ATOM 616 N GLY A 39 -4.056 -8.889 -7.511 1.00 0.00 N ATOM 617 CA GLY A 39 -3.968 -10.345 -7.202 1.00 0.00 C ATOM 618 C GLY A 39 -3.031 -11.039 -8.191 1.00 0.00 C ATOM 619 O GLY A 39 -3.388 -12.018 -8.815 1.00 0.00 O ATOM 0 H GLY A 39 -4.602 -8.650 -8.339 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.604 -10.487 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.959 -10.795 -7.252 1.00 0.00 H new ATOM 623 N TRP A 40 -1.834 -10.545 -8.335 1.00 0.00 N ATOM 624 CA TRP A 40 -0.873 -11.180 -9.279 1.00 0.00 C ATOM 625 C TRP A 40 0.558 -10.757 -8.934 1.00 0.00 C ATOM 626 O TRP A 40 1.276 -11.460 -8.252 1.00 0.00 O ATOM 627 CB TRP A 40 -1.273 -10.661 -10.658 1.00 0.00 C ATOM 628 CG TRP A 40 -0.191 -10.962 -11.633 1.00 0.00 C ATOM 629 CD1 TRP A 40 0.447 -10.044 -12.384 1.00 0.00 C ATOM 630 CD2 TRP A 40 0.385 -12.252 -11.972 1.00 0.00 C ATOM 631 NE1 TRP A 40 1.380 -10.688 -13.174 1.00 0.00 N ATOM 632 CE2 TRP A 40 1.381 -12.053 -12.955 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.140 -13.561 -11.528 1.00 0.00 C ATOM 634 CZ2 TRP A 40 2.111 -13.119 -13.481 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.873 -14.639 -12.053 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.856 -14.417 -13.029 1.00 0.00 C ATOM 0 H TRP A 40 -1.479 -9.728 -7.839 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.901 -12.269 -9.233 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.205 -11.127 -10.978 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.451 -9.587 -10.616 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.260 -8.980 -12.371 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.993 -10.214 -13.838 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.616 -13.741 -10.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.867 -12.943 -14.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.679 -15.642 -11.704 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.416 -15.249 -13.431 1.00 0.00 H new ATOM 647 N THR A 41 0.972 -9.612 -9.399 1.00 0.00 N ATOM 648 CA THR A 41 2.355 -9.143 -9.097 1.00 0.00 C ATOM 649 C THR A 41 2.430 -7.616 -9.182 1.00 0.00 C ATOM 650 O THR A 41 3.401 -7.063 -9.658 1.00 0.00 O ATOM 651 CB THR A 41 3.240 -9.775 -10.173 1.00 0.00 C ATOM 652 OG1 THR A 41 2.808 -9.341 -11.455 1.00 0.00 O ATOM 653 CG2 THR A 41 3.146 -11.299 -10.089 1.00 0.00 C ATOM 0 H THR A 41 0.415 -8.981 -9.974 1.00 0.00 H new ATOM 0 HA THR A 41 2.669 -9.425 -8.092 1.00 0.00 H new ATOM 0 HB THR A 41 4.275 -9.470 -10.015 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.091 -9.928 -11.774 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.778 -11.745 -10.857 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.481 -11.631 -9.106 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.113 -11.609 -10.244 1.00 0.00 H new ATOM 661 N LEU A 42 1.415 -6.928 -8.732 1.00 0.00 N ATOM 662 CA LEU A 42 1.452 -5.436 -8.802 1.00 0.00 C ATOM 663 C LEU A 42 1.355 -4.826 -7.400 1.00 0.00 C ATOM 664 O LEU A 42 0.940 -3.696 -7.240 1.00 0.00 O ATOM 665 CB LEU A 42 0.235 -5.047 -9.641 1.00 0.00 C ATOM 666 CG LEU A 42 0.669 -4.130 -10.784 1.00 0.00 C ATOM 667 CD1 LEU A 42 -0.488 -3.962 -11.772 1.00 0.00 C ATOM 668 CD2 LEU A 42 1.061 -2.762 -10.223 1.00 0.00 C ATOM 0 H LEU A 42 0.570 -7.328 -8.323 1.00 0.00 H new ATOM 0 HA LEU A 42 2.383 -5.072 -9.237 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.244 -5.941 -10.041 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.503 -4.542 -9.017 1.00 0.00 H new ATOM 0 HG LEU A 42 1.524 -4.571 -11.296 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.178 -3.308 -12.587 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.767 -4.936 -12.174 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.343 -3.522 -11.259 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.370 -2.109 -11.039 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.207 -2.321 -9.709 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.886 -2.880 -9.520 1.00 0.00 H new ATOM 680 N SER A 43 1.733 -5.562 -6.385 1.00 0.00 N ATOM 681 CA SER A 43 1.661 -5.019 -5.002 1.00 0.00 C ATOM 682 C SER A 43 0.317 -4.320 -4.773 1.00 0.00 C ATOM 683 O SER A 43 -0.565 -4.354 -5.609 1.00 0.00 O ATOM 684 CB SER A 43 2.813 -4.018 -4.900 1.00 0.00 C ATOM 685 OG SER A 43 2.610 -2.962 -5.828 1.00 0.00 O ATOM 0 H SER A 43 2.088 -6.515 -6.458 1.00 0.00 H new ATOM 0 HA SER A 43 1.741 -5.804 -4.250 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.873 -3.619 -3.887 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.761 -4.517 -5.103 1.00 0.00 H new ATOM 0 HG SER A 43 1.676 -2.963 -6.126 1.00 0.00 H new ATOM 691 N CYS A 44 0.153 -3.688 -3.643 1.00 0.00 N ATOM 692 CA CYS A 44 -1.131 -2.987 -3.369 1.00 0.00 C ATOM 693 C CYS A 44 -1.219 -1.736 -4.243 1.00 0.00 C ATOM 694 O CYS A 44 -0.269 -1.370 -4.906 1.00 0.00 O ATOM 695 CB CYS A 44 -1.072 -2.613 -1.887 1.00 0.00 C ATOM 696 SG CYS A 44 -2.696 -2.028 -1.341 1.00 0.00 S ATOM 0 H CYS A 44 0.850 -3.627 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.005 -3.600 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.768 -3.477 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.323 -1.838 -1.727 1.00 0.00 H new ATOM 701 N TYR A 45 -2.343 -1.077 -4.260 1.00 0.00 N ATOM 702 CA TYR A 45 -2.461 0.150 -5.099 1.00 0.00 C ATOM 703 C TYR A 45 -3.595 1.051 -4.598 1.00 0.00 C ATOM 704 O TYR A 45 -4.755 0.818 -4.872 1.00 0.00 O ATOM 705 CB TYR A 45 -2.765 -0.356 -6.511 1.00 0.00 C ATOM 706 CG TYR A 45 -2.765 0.805 -7.487 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.395 2.091 -7.063 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.136 0.592 -8.821 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.398 3.157 -7.970 1.00 0.00 C ATOM 710 CE2 TYR A 45 -3.139 1.660 -9.726 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.771 2.941 -9.301 1.00 0.00 C ATOM 712 OH TYR A 45 -2.774 3.993 -10.195 1.00 0.00 O ATOM 0 H TYR A 45 -3.179 -1.331 -3.734 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.551 0.749 -5.064 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.021 -1.094 -6.810 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.734 -0.856 -6.527 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.108 2.258 -6.035 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.420 -0.396 -9.151 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.113 4.146 -7.643 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.426 1.495 -10.754 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.057 3.672 -11.077 1.00 0.00 H new ATOM 722 N CYS A 46 -3.262 2.088 -3.876 1.00 0.00 N ATOM 723 CA CYS A 46 -4.315 3.019 -3.372 1.00 0.00 C ATOM 724 C CYS A 46 -4.043 4.431 -3.896 1.00 0.00 C ATOM 725 O CYS A 46 -2.917 4.890 -3.908 1.00 0.00 O ATOM 726 CB CYS A 46 -4.197 2.983 -1.847 1.00 0.00 C ATOM 727 SG CYS A 46 -4.460 1.293 -1.257 1.00 0.00 S ATOM 0 H CYS A 46 -2.307 2.331 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.314 2.732 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.213 3.337 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.931 3.653 -1.400 1.00 0.00 H new ATOM 732 N GLN A 47 -5.058 5.123 -4.331 1.00 0.00 N ATOM 733 CA GLN A 47 -4.839 6.503 -4.855 1.00 0.00 C ATOM 734 C GLN A 47 -5.675 7.513 -4.062 1.00 0.00 C ATOM 735 O GLN A 47 -6.752 7.208 -3.591 1.00 0.00 O ATOM 736 CB GLN A 47 -5.302 6.455 -6.311 1.00 0.00 C ATOM 737 CG GLN A 47 -4.539 5.357 -7.055 1.00 0.00 C ATOM 738 CD GLN A 47 -5.409 4.102 -7.139 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.874 3.602 -6.133 1.00 0.00 O ATOM 740 NE2 GLN A 47 -5.650 3.567 -8.304 1.00 0.00 N ATOM 0 H GLN A 47 -6.024 4.797 -4.347 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.798 6.814 -4.767 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.374 6.262 -6.356 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.131 7.419 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.274 5.697 -8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.606 5.132 -6.538 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.260 3.986 -9.148 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.228 2.730 -8.371 1.00 0.00 H new ATOM 749 N GLY A 48 -5.187 8.715 -3.915 1.00 0.00 N ATOM 750 CA GLY A 48 -5.952 9.747 -3.156 1.00 0.00 C ATOM 751 C GLY A 48 -5.391 9.862 -1.738 1.00 0.00 C ATOM 752 O GLY A 48 -6.083 10.240 -0.815 1.00 0.00 O ATOM 0 H GLY A 48 -4.291 9.028 -4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.886 10.709 -3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.008 9.478 -3.120 1.00 0.00 H new ATOM 756 N LEU A 49 -4.138 9.551 -1.559 1.00 0.00 N ATOM 757 CA LEU A 49 -3.531 9.649 -0.195 1.00 0.00 C ATOM 758 C LEU A 49 -2.545 10.824 -0.146 1.00 0.00 C ATOM 759 O LEU A 49 -2.232 11.409 -1.162 1.00 0.00 O ATOM 760 CB LEU A 49 -2.799 8.315 0.047 1.00 0.00 C ATOM 761 CG LEU A 49 -2.263 7.737 -1.268 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.100 6.792 -0.971 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.378 6.963 -1.979 1.00 0.00 C ATOM 0 H LEU A 49 -3.506 9.233 -2.294 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.286 9.825 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.975 8.469 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.480 7.601 0.512 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.919 8.550 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.718 6.380 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.306 7.340 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.445 5.980 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.997 6.552 -2.914 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.722 6.150 -1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.210 7.635 -2.191 1.00 0.00 H new ATOM 775 N PRO A 50 -2.086 11.132 1.039 1.00 0.00 N ATOM 776 CA PRO A 50 -1.121 12.250 1.214 1.00 0.00 C ATOM 777 C PRO A 50 0.232 11.901 0.587 1.00 0.00 C ATOM 778 O PRO A 50 0.557 10.747 0.389 1.00 0.00 O ATOM 779 CB PRO A 50 -1.002 12.384 2.731 1.00 0.00 C ATOM 780 CG PRO A 50 -1.381 11.041 3.262 1.00 0.00 C ATOM 781 CD PRO A 50 -2.411 10.485 2.316 1.00 0.00 C ATOM 0 HA PRO A 50 -1.444 13.173 0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.012 12.655 3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.663 13.162 3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.512 10.386 3.318 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.784 11.122 4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.346 9.399 2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.424 10.723 2.640 1.00 0.00 H new ATOM 789 N ASP A 51 1.022 12.893 0.272 1.00 0.00 N ATOM 790 CA ASP A 51 2.353 12.621 -0.343 1.00 0.00 C ATOM 791 C ASP A 51 3.213 11.783 0.608 1.00 0.00 C ATOM 792 O ASP A 51 4.134 11.108 0.194 1.00 0.00 O ATOM 793 CB ASP A 51 2.979 14.000 -0.562 1.00 0.00 C ATOM 794 CG ASP A 51 4.297 13.849 -1.323 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.259 13.857 -2.542 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.323 13.729 -0.673 1.00 0.00 O ATOM 0 H ASP A 51 0.803 13.879 0.414 1.00 0.00 H new ATOM 0 HA ASP A 51 2.271 12.060 -1.274 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.294 14.637 -1.123 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.155 14.487 0.397 1.00 0.00 H new ATOM 801 N ASN A 52 2.917 11.818 1.879 1.00 0.00 N ATOM 802 CA ASN A 52 3.718 11.018 2.851 1.00 0.00 C ATOM 803 C ASN A 52 3.172 9.590 2.927 1.00 0.00 C ATOM 804 O ASN A 52 3.525 8.823 3.801 1.00 0.00 O ATOM 805 CB ASN A 52 3.546 11.733 4.193 1.00 0.00 C ATOM 806 CG ASN A 52 4.409 11.045 5.253 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.617 10.984 5.124 1.00 0.00 O ATOM 808 ND2 ASN A 52 3.838 10.522 6.302 1.00 0.00 N ATOM 0 H ASN A 52 2.158 12.364 2.286 1.00 0.00 H new ATOM 0 HA ASN A 52 4.767 10.944 2.564 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.833 12.780 4.099 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.499 11.716 4.494 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.404 10.062 7.015 1.00 0.00 H new ATOM 0 HD22 ASN A 52 2.825 10.573 6.410 1.00 0.00 H new ATOM 815 N ALA A 53 2.309 9.230 2.017 1.00 0.00 N ATOM 816 CA ALA A 53 1.734 7.854 2.034 1.00 0.00 C ATOM 817 C ALA A 53 2.836 6.809 1.846 1.00 0.00 C ATOM 818 O ALA A 53 3.702 6.949 1.007 1.00 0.00 O ATOM 819 CB ALA A 53 0.763 7.821 0.855 1.00 0.00 C ATOM 0 H ALA A 53 1.977 9.829 1.262 1.00 0.00 H new ATOM 0 HA ALA A 53 1.243 7.626 2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.295 6.838 0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.006 8.581 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.306 8.020 -0.069 1.00 0.00 H new ATOM 825 N ARG A 54 2.806 5.759 2.621 1.00 0.00 N ATOM 826 CA ARG A 54 3.848 4.701 2.483 1.00 0.00 C ATOM 827 C ARG A 54 3.545 3.828 1.261 1.00 0.00 C ATOM 828 O ARG A 54 2.434 3.374 1.074 1.00 0.00 O ATOM 829 CB ARG A 54 3.747 3.878 3.771 1.00 0.00 C ATOM 830 CG ARG A 54 4.415 2.514 3.566 1.00 0.00 C ATOM 831 CD ARG A 54 5.897 2.714 3.243 1.00 0.00 C ATOM 832 NE ARG A 54 6.464 3.375 4.450 1.00 0.00 N ATOM 833 CZ ARG A 54 6.653 2.684 5.542 1.00 0.00 C ATOM 834 NH1 ARG A 54 7.753 2.001 5.698 1.00 0.00 N ATOM 835 NH2 ARG A 54 5.742 2.676 6.475 1.00 0.00 N ATOM 0 H ARG A 54 2.106 5.588 3.343 1.00 0.00 H new ATOM 0 HA ARG A 54 4.847 5.114 2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.228 4.409 4.592 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.701 3.744 4.047 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.307 1.906 4.464 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.925 1.975 2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.390 1.763 3.045 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.028 3.332 2.355 1.00 0.00 H new ATOM 0 HE ARG A 54 6.705 4.366 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.465 2.007 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.901 1.461 6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.881 3.210 6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.890 2.136 7.328 1.00 0.00 H new ATOM 849 N ILE A 55 4.523 3.590 0.430 1.00 0.00 N ATOM 850 CA ILE A 55 4.284 2.744 -0.776 1.00 0.00 C ATOM 851 C ILE A 55 5.601 2.134 -1.267 1.00 0.00 C ATOM 852 O ILE A 55 6.629 2.250 -0.628 1.00 0.00 O ATOM 853 CB ILE A 55 3.692 3.690 -1.827 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.415 5.037 -1.780 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.205 3.905 -1.539 1.00 0.00 C ATOM 856 CD1 ILE A 55 5.910 4.814 -1.988 1.00 0.00 C ATOM 0 H ILE A 55 5.474 3.943 0.533 1.00 0.00 H new ATOM 0 HA ILE A 55 3.613 1.911 -0.566 1.00 0.00 H new ATOM 0 HB ILE A 55 3.816 3.248 -2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.024 5.700 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.238 5.524 -0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.783 4.578 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.685 2.948 -1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.086 4.343 -0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.429 5.772 -1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.294 4.166 -1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.076 4.344 -2.957 1.00 0.00 H new ATOM 868 N LYS A 56 5.576 1.477 -2.395 1.00 0.00 N ATOM 869 CA LYS A 56 6.821 0.851 -2.927 1.00 0.00 C ATOM 870 C LYS A 56 7.995 1.828 -2.839 1.00 0.00 C ATOM 871 O LYS A 56 8.214 2.632 -3.724 1.00 0.00 O ATOM 872 CB LYS A 56 6.506 0.521 -4.386 1.00 0.00 C ATOM 873 CG LYS A 56 6.783 -0.962 -4.645 1.00 0.00 C ATOM 874 CD LYS A 56 7.362 -1.138 -6.050 1.00 0.00 C ATOM 875 CE LYS A 56 8.838 -1.530 -5.949 1.00 0.00 C ATOM 876 NZ LYS A 56 9.096 -2.368 -7.152 1.00 0.00 N ATOM 0 H LYS A 56 4.745 1.346 -2.972 1.00 0.00 H new ATOM 0 HA LYS A 56 7.108 -0.034 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.463 0.751 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.114 1.137 -5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 56 7.481 -1.347 -3.902 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.862 -1.537 -4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.807 -1.905 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.259 -0.212 -6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 56 9.480 -0.650 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 56 9.038 -2.084 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 10.089 -2.676 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.475 -3.202 -7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.904 -1.812 -8.010 1.00 0.00 H new ATOM 890 N ARG A 57 8.755 1.760 -1.781 1.00 0.00 N ATOM 891 CA ARG A 57 9.921 2.678 -1.638 1.00 0.00 C ATOM 892 C ARG A 57 11.224 1.879 -1.714 1.00 0.00 C ATOM 893 O ARG A 57 12.258 2.305 -1.239 1.00 0.00 O ATOM 894 CB ARG A 57 9.758 3.318 -0.258 1.00 0.00 C ATOM 895 CG ARG A 57 10.614 4.583 -0.178 1.00 0.00 C ATOM 896 CD ARG A 57 9.724 5.819 -0.350 1.00 0.00 C ATOM 897 NE ARG A 57 9.988 6.655 0.853 1.00 0.00 N ATOM 898 CZ ARG A 57 9.202 6.570 1.892 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.088 5.438 2.532 1.00 0.00 N ATOM 900 NH2 ARG A 57 8.530 7.616 2.290 1.00 0.00 N ATOM 0 H ARG A 57 8.619 1.108 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 57 9.960 3.429 -2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.711 3.563 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.057 2.614 0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.130 4.625 0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.381 4.564 -0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 57 9.969 6.357 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.672 5.542 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 57 10.783 7.294 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.613 4.621 2.220 1.00 0.00 H new ATOM 0 HH12 ARG A 57 8.474 5.371 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.619 8.500 1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 57 7.916 7.549 3.102 1.00 0.00 H new ATOM 914 N SER A 58 11.178 0.719 -2.311 1.00 0.00 N ATOM 915 CA SER A 58 12.407 -0.119 -2.426 1.00 0.00 C ATOM 916 C SER A 58 12.938 -0.480 -1.036 1.00 0.00 C ATOM 917 O SER A 58 12.358 -0.129 -0.029 1.00 0.00 O ATOM 918 CB SER A 58 13.412 0.752 -3.177 1.00 0.00 C ATOM 919 OG SER A 58 14.185 -0.066 -4.047 1.00 0.00 O ATOM 0 H SER A 58 10.339 0.314 -2.726 1.00 0.00 H new ATOM 0 HA SER A 58 12.217 -1.059 -2.943 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.890 1.519 -3.749 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.062 1.268 -2.471 1.00 0.00 H new ATOM 0 HG SER A 58 14.830 0.490 -4.532 1.00 0.00 H new ATOM 925 N GLY A 59 14.035 -1.183 -0.978 1.00 0.00 N ATOM 926 CA GLY A 59 14.600 -1.572 0.344 1.00 0.00 C ATOM 927 C GLY A 59 14.069 -2.951 0.731 1.00 0.00 C ATOM 928 O GLY A 59 12.949 -3.090 1.184 1.00 0.00 O ATOM 0 H GLY A 59 14.564 -1.505 -1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.689 -1.588 0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.325 -0.838 1.101 1.00 0.00 H new ATOM 932 N ARG A 60 14.859 -3.974 0.553 1.00 0.00 N ATOM 933 CA ARG A 60 14.395 -5.345 0.909 1.00 0.00 C ATOM 934 C ARG A 60 13.833 -5.360 2.332 1.00 0.00 C ATOM 935 O ARG A 60 13.738 -4.339 2.983 1.00 0.00 O ATOM 936 CB ARG A 60 15.643 -6.221 0.817 1.00 0.00 C ATOM 937 CG ARG A 60 16.717 -5.677 1.762 1.00 0.00 C ATOM 938 CD ARG A 60 18.051 -6.362 1.462 1.00 0.00 C ATOM 939 NE ARG A 60 18.169 -7.435 2.488 1.00 0.00 N ATOM 940 CZ ARG A 60 18.258 -8.684 2.118 1.00 0.00 C ATOM 941 NH1 ARG A 60 17.217 -9.291 1.616 1.00 0.00 N ATOM 942 NH2 ARG A 60 19.387 -9.324 2.250 1.00 0.00 N ATOM 0 H ARG A 60 15.805 -3.920 0.177 1.00 0.00 H new ATOM 0 HA ARG A 60 13.601 -5.696 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 60 15.399 -7.250 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.017 -6.234 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.813 -4.598 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.429 -5.855 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 60 18.065 -6.776 0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 60 18.881 -5.658 1.529 1.00 0.00 H new ATOM 0 HE ARG A 60 18.180 -7.194 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 60 16.335 -8.790 1.513 1.00 0.00 H new ATOM 0 HH12 ARG A 60 17.286 -10.267 1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.200 -8.849 2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 60 19.457 -10.300 1.961 1.00 0.00 H new ATOM 956 N CYS A 61 13.463 -6.512 2.818 1.00 0.00 N ATOM 957 CA CYS A 61 12.906 -6.599 4.198 1.00 0.00 C ATOM 958 C CYS A 61 13.714 -5.716 5.157 1.00 0.00 C ATOM 959 O CYS A 61 14.714 -6.132 5.707 1.00 0.00 O ATOM 960 CB CYS A 61 13.043 -8.073 4.583 1.00 0.00 C ATOM 961 SG CYS A 61 12.581 -8.294 6.318 1.00 0.00 S ATOM 0 H CYS A 61 13.522 -7.399 2.318 1.00 0.00 H new ATOM 0 HA CYS A 61 11.873 -6.255 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 61 12.406 -8.686 3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.068 -8.407 4.424 1.00 0.00 H new ATOM 966 N ARG A 62 13.287 -4.499 5.355 1.00 0.00 N ATOM 967 CA ARG A 62 14.029 -3.584 6.272 1.00 0.00 C ATOM 968 C ARG A 62 13.602 -3.819 7.725 1.00 0.00 C ATOM 969 O ARG A 62 13.392 -2.889 8.477 1.00 0.00 O ATOM 970 CB ARG A 62 13.640 -2.176 5.823 1.00 0.00 C ATOM 971 CG ARG A 62 14.832 -1.505 5.138 1.00 0.00 C ATOM 972 CD ARG A 62 15.458 -0.485 6.090 1.00 0.00 C ATOM 973 NE ARG A 62 14.975 0.837 5.603 1.00 0.00 N ATOM 974 CZ ARG A 62 13.781 1.255 5.924 1.00 0.00 C ATOM 975 NH1 ARG A 62 13.392 1.225 7.170 1.00 0.00 N ATOM 976 NH2 ARG A 62 12.976 1.702 5.000 1.00 0.00 N ATOM 0 H ARG A 62 12.456 -4.097 4.922 1.00 0.00 H new ATOM 0 HA ARG A 62 15.106 -3.746 6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.794 -2.223 5.138 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.322 -1.585 6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 62 15.571 -2.254 4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 62 14.508 -1.012 4.221 1.00 0.00 H new ATOM 0 HD2 ARG A 62 15.149 -0.664 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 62 16.546 -0.541 6.069 1.00 0.00 H new ATOM 0 HE ARG A 62 15.578 1.416 5.018 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.021 0.875 7.892 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.459 1.552 7.421 1.00 0.00 H new ATOM 0 HH21 ARG A 62 13.280 1.725 4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.043 2.029 5.251 1.00 0.00 H new ATOM 990 N ALA A 63 13.478 -5.054 8.127 1.00 0.00 N ATOM 991 CA ALA A 63 13.068 -5.343 9.532 1.00 0.00 C ATOM 992 C ALA A 63 13.274 -6.828 9.848 1.00 0.00 C ATOM 993 CB ALA A 63 11.584 -4.982 9.597 1.00 0.00 C ATOM 0 H ALA A 63 13.642 -5.875 7.545 1.00 0.00 H new ATOM 0 HA ALA A 63 13.655 -4.779 10.257 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.208 -5.168 10.603 1.00 0.00 H new ATOM 0 HB2 ALA A 63 11.455 -3.928 9.350 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.030 -5.592 8.884 1.00 0.00 H new