USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 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 24 ASN : amide:sc= -1.86! C(o=-1.4!,f=-5.1!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -109:sc= 0.422 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 142:sc= -0.364 (180deg=-1.91!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -77:sc= 0.388 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.842! C(o=-0.84!,f=-4.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -15.1! C(o=-15!,f=-17!) USER MOD Single : A 20 ASN : amide:sc= -1.26 K(o=-1.3,f=-8.2!) 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -67:sc= 1.13 USER MOD Single : A 36 TYR OH : rot -107:sc= 1.15 USER MOD Single : A 41 THR OG1 : rot -52:sc= 0.38 USER MOD Single : A 43 SER OG : rot 140:sc= -1 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.251 K(o=-0.25,f=-4.3!) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -75:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.210 14.726 -2.277 1.00 0.00 N ATOM 2 CA LYS A 1 -2.924 13.538 -2.831 1.00 0.00 C ATOM 3 C LYS A 1 -1.998 12.755 -3.765 1.00 0.00 C ATOM 4 O LYS A 1 -1.560 13.254 -4.783 1.00 0.00 O ATOM 5 CB LYS A 1 -4.111 14.109 -3.609 1.00 0.00 C ATOM 6 CG LYS A 1 -3.604 15.054 -4.700 1.00 0.00 C ATOM 7 CD LYS A 1 -3.847 14.423 -6.073 1.00 0.00 C ATOM 8 CE LYS A 1 -5.156 14.959 -6.656 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.717 13.828 -7.447 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.867 15.530 -2.218 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.850 14.503 -1.327 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.415 14.974 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.246 12.850 -2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.689 13.300 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.779 14.643 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.117 16.013 -4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.541 15.251 -4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.018 14.652 -6.742 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.894 13.338 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.842 15.268 -5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.980 15.832 -7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.617 14.119 -7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.045 13.560 -8.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.881 13.014 -6.821 1.00 0.00 H new ATOM 25 N ILE A 2 -1.697 11.531 -3.426 1.00 0.00 N ATOM 26 CA ILE A 2 -0.801 10.717 -4.294 1.00 0.00 C ATOM 27 C ILE A 2 -1.475 9.391 -4.652 1.00 0.00 C ATOM 28 O ILE A 2 -2.401 8.955 -3.998 1.00 0.00 O ATOM 29 CB ILE A 2 0.456 10.472 -3.455 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.518 9.791 -4.321 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.118 9.572 -2.265 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.849 9.771 -3.568 1.00 0.00 C ATOM 0 H ILE A 2 -2.033 11.060 -2.586 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.570 11.220 -5.233 1.00 0.00 H new ATOM 0 HB ILE A 2 0.836 11.425 -3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.209 8.774 -4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.630 10.324 -5.265 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.016 9.401 -1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.639 10.055 -1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.264 8.618 -2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.608 9.286 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.158 10.793 -3.349 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.731 9.219 -2.635 1.00 0.00 H new ATOM 44 N ASP A 3 -1.016 8.748 -5.689 1.00 0.00 N ATOM 45 CA ASP A 3 -1.627 7.450 -6.095 1.00 0.00 C ATOM 46 C ASP A 3 -0.535 6.470 -6.527 1.00 0.00 C ATOM 47 O ASP A 3 0.309 6.786 -7.343 1.00 0.00 O ATOM 48 CB ASP A 3 -2.540 7.792 -7.272 1.00 0.00 C ATOM 49 CG ASP A 3 -1.766 8.625 -8.295 1.00 0.00 C ATOM 50 OD1 ASP A 3 -1.056 8.036 -9.094 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.896 9.837 -8.264 1.00 0.00 O ATOM 0 H ASP A 3 -0.243 9.065 -6.274 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.176 6.977 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.909 6.878 -7.737 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.411 8.346 -6.921 1.00 0.00 H new ATOM 56 N GLY A 4 -0.540 5.282 -5.987 1.00 0.00 N ATOM 57 CA GLY A 4 0.505 4.290 -6.371 1.00 0.00 C ATOM 58 C GLY A 4 0.253 2.963 -5.654 1.00 0.00 C ATOM 59 O GLY A 4 -0.874 2.569 -5.431 1.00 0.00 O ATOM 0 H GLY A 4 -1.219 4.956 -5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.495 4.138 -7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.493 4.671 -6.112 1.00 0.00 H new ATOM 63 N TYR A 5 1.298 2.268 -5.293 1.00 0.00 N ATOM 64 CA TYR A 5 1.125 0.965 -4.591 1.00 0.00 C ATOM 65 C TYR A 5 1.844 0.996 -3.239 1.00 0.00 C ATOM 66 O TYR A 5 3.036 0.775 -3.161 1.00 0.00 O ATOM 67 CB TYR A 5 1.762 -0.070 -5.518 1.00 0.00 C ATOM 68 CG TYR A 5 1.206 0.090 -6.913 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.605 1.172 -7.707 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.291 -0.844 -7.413 1.00 0.00 C ATOM 71 CE1 TYR A 5 1.089 1.319 -9.000 1.00 0.00 C ATOM 72 CE2 TYR A 5 -0.224 -0.697 -8.705 1.00 0.00 C ATOM 73 CZ TYR A 5 0.174 0.384 -9.499 1.00 0.00 C ATOM 74 OH TYR A 5 -0.334 0.529 -10.774 1.00 0.00 O ATOM 0 H TYR A 5 2.266 2.548 -5.455 1.00 0.00 H new ATOM 0 HA TYR A 5 0.079 0.738 -4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.845 0.055 -5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.562 -1.076 -5.149 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.311 1.893 -7.322 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.017 -1.679 -6.801 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.397 2.154 -9.613 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.929 -1.418 -9.090 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.026 1.223 -10.773 1.00 0.00 H new ATOM 84 N PRO A 6 1.085 1.274 -2.215 1.00 0.00 N ATOM 85 CA PRO A 6 1.648 1.348 -0.844 1.00 0.00 C ATOM 86 C PRO A 6 2.053 -0.043 -0.346 1.00 0.00 C ATOM 87 O PRO A 6 1.272 -0.973 -0.361 1.00 0.00 O ATOM 88 CB PRO A 6 0.498 1.919 -0.017 1.00 0.00 C ATOM 89 CG PRO A 6 -0.738 1.566 -0.779 1.00 0.00 C ATOM 90 CD PRO A 6 -0.357 1.539 -2.236 1.00 0.00 C ATOM 0 HA PRO A 6 2.551 1.956 -0.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.481 1.489 0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.594 2.998 0.101 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.124 0.597 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.526 2.298 -0.599 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.899 0.763 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.583 2.486 -2.726 1.00 0.00 H new ATOM 98 N VAL A 7 3.274 -0.185 0.094 1.00 0.00 N ATOM 99 CA VAL A 7 3.745 -1.511 0.595 1.00 0.00 C ATOM 100 C VAL A 7 3.376 -1.689 2.068 1.00 0.00 C ATOM 101 O VAL A 7 2.621 -0.920 2.630 1.00 0.00 O ATOM 102 CB VAL A 7 5.268 -1.492 0.424 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.608 -1.561 -1.065 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.834 -0.201 1.017 1.00 0.00 C ATOM 0 H VAL A 7 3.968 0.561 0.129 1.00 0.00 H new ATOM 0 HA VAL A 7 3.285 -2.336 0.051 1.00 0.00 H new ATOM 0 HB VAL A 7 5.704 -2.347 0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.690 -1.548 -1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.204 -2.481 -1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.172 -0.704 -1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.917 -0.189 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.401 0.656 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.588 -0.149 2.078 1.00 0.00 H new ATOM 114 N ASP A 8 3.904 -2.702 2.696 1.00 0.00 N ATOM 115 CA ASP A 8 3.589 -2.942 4.134 1.00 0.00 C ATOM 116 C ASP A 8 4.089 -1.775 4.989 1.00 0.00 C ATOM 117 O ASP A 8 4.303 -0.683 4.502 1.00 0.00 O ATOM 118 CB ASP A 8 4.338 -4.226 4.488 1.00 0.00 C ATOM 119 CG ASP A 8 3.589 -4.966 5.598 1.00 0.00 C ATOM 120 OD1 ASP A 8 3.754 -4.593 6.747 1.00 0.00 O ATOM 121 OD2 ASP A 8 2.863 -5.893 5.278 1.00 0.00 O ATOM 0 H ASP A 8 4.542 -3.377 2.275 1.00 0.00 H new ATOM 0 HA ASP A 8 2.518 -3.029 4.315 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.426 -4.863 3.608 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.351 -3.990 4.813 1.00 0.00 H new ATOM 126 N TYR A 9 4.278 -1.999 6.261 1.00 0.00 N ATOM 127 CA TYR A 9 4.765 -0.902 7.147 1.00 0.00 C ATOM 128 C TYR A 9 6.294 -0.917 7.214 1.00 0.00 C ATOM 129 O TYR A 9 6.919 0.066 7.562 1.00 0.00 O ATOM 130 CB TYR A 9 4.165 -1.207 8.520 1.00 0.00 C ATOM 131 CG TYR A 9 3.375 -0.014 9.003 1.00 0.00 C ATOM 132 CD1 TYR A 9 3.995 1.237 9.120 1.00 0.00 C ATOM 133 CD2 TYR A 9 2.022 -0.158 9.335 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.263 2.343 9.569 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.290 0.948 9.784 1.00 0.00 C ATOM 136 CZ TYR A 9 1.910 2.198 9.901 1.00 0.00 C ATOM 137 OH TYR A 9 1.188 3.288 10.343 1.00 0.00 O ATOM 0 H TYR A 9 4.117 -2.893 6.725 1.00 0.00 H new ATOM 0 HA TYR A 9 4.473 0.083 6.784 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.520 -2.083 8.460 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.957 -1.443 9.230 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.038 1.348 8.864 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.543 -1.122 9.245 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.741 3.307 9.659 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.247 0.837 10.040 1.00 0.00 H new ATOM 0 HH TYR A 9 0.265 3.016 10.529 1.00 0.00 H new ATOM 147 N TRP A 10 6.903 -2.024 6.887 1.00 0.00 N ATOM 148 CA TRP A 10 8.392 -2.099 6.938 1.00 0.00 C ATOM 149 C TRP A 10 8.949 -2.624 5.611 1.00 0.00 C ATOM 150 O TRP A 10 10.075 -3.069 5.537 1.00 0.00 O ATOM 151 CB TRP A 10 8.702 -3.073 8.074 1.00 0.00 C ATOM 152 CG TRP A 10 7.876 -2.726 9.270 1.00 0.00 C ATOM 153 CD1 TRP A 10 8.142 -1.718 10.134 1.00 0.00 C ATOM 154 CD2 TRP A 10 6.656 -3.362 9.747 1.00 0.00 C ATOM 155 NE1 TRP A 10 7.164 -1.698 11.111 1.00 0.00 N ATOM 156 CE2 TRP A 10 6.225 -2.692 10.915 1.00 0.00 C ATOM 157 CE3 TRP A 10 5.889 -4.446 9.283 1.00 0.00 C ATOM 158 CZ2 TRP A 10 5.074 -3.084 11.601 1.00 0.00 C ATOM 159 CZ3 TRP A 10 4.731 -4.843 9.970 1.00 0.00 C ATOM 160 CH2 TRP A 10 4.324 -4.163 11.127 1.00 0.00 C ATOM 0 H TRP A 10 6.435 -2.879 6.587 1.00 0.00 H new ATOM 0 HA TRP A 10 8.846 -1.122 7.103 1.00 0.00 H new ATOM 0 HB2 TRP A 10 8.492 -4.095 7.758 1.00 0.00 H new ATOM 0 HB3 TRP A 10 9.762 -3.029 8.326 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.981 -1.041 10.070 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.139 -1.031 11.882 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.193 -4.976 8.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.766 -2.557 12.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.150 -5.677 9.605 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.432 -4.473 11.651 1.00 0.00 H new ATOM 171 N ASN A 11 8.168 -2.574 4.565 1.00 0.00 N ATOM 172 CA ASN A 11 8.652 -3.066 3.244 1.00 0.00 C ATOM 173 C ASN A 11 9.031 -4.547 3.333 1.00 0.00 C ATOM 174 O ASN A 11 9.656 -5.091 2.444 1.00 0.00 O ATOM 175 CB ASN A 11 9.886 -2.219 2.942 1.00 0.00 C ATOM 176 CG ASN A 11 9.530 -0.736 3.075 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.387 -0.392 3.303 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.466 0.162 2.942 1.00 0.00 N ATOM 0 H ASN A 11 7.214 -2.213 4.569 1.00 0.00 H new ATOM 0 HA ASN A 11 7.892 -2.980 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.693 -2.474 3.629 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.247 -2.429 1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.239 1.152 3.029 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.426 -0.126 2.751 1.00 0.00 H new ATOM 185 N CYS A 12 8.657 -5.206 4.395 1.00 0.00 N ATOM 186 CA CYS A 12 8.997 -6.651 4.526 1.00 0.00 C ATOM 187 C CYS A 12 8.026 -7.484 3.693 1.00 0.00 C ATOM 188 O CYS A 12 8.421 -8.319 2.903 1.00 0.00 O ATOM 189 CB CYS A 12 8.848 -6.968 6.014 1.00 0.00 C ATOM 190 SG CYS A 12 9.908 -8.373 6.438 1.00 0.00 S ATOM 0 H CYS A 12 8.133 -4.809 5.175 1.00 0.00 H new ATOM 0 HA CYS A 12 10.002 -6.877 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.122 -6.098 6.612 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.808 -7.200 6.246 1.00 0.00 H new ATOM 195 N LYS A 13 6.756 -7.252 3.858 1.00 0.00 N ATOM 196 CA LYS A 13 5.750 -8.015 3.070 1.00 0.00 C ATOM 197 C LYS A 13 5.636 -7.417 1.667 1.00 0.00 C ATOM 198 O LYS A 13 5.880 -6.245 1.462 1.00 0.00 O ATOM 199 CB LYS A 13 4.438 -7.850 3.837 1.00 0.00 C ATOM 200 CG LYS A 13 4.156 -9.116 4.649 1.00 0.00 C ATOM 201 CD LYS A 13 5.099 -9.171 5.852 1.00 0.00 C ATOM 202 CE LYS A 13 4.444 -9.971 6.980 1.00 0.00 C ATOM 203 NZ LYS A 13 3.623 -8.977 7.726 1.00 0.00 N ATOM 0 H LYS A 13 6.370 -6.565 4.506 1.00 0.00 H new ATOM 0 HA LYS A 13 6.017 -9.065 2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.498 -6.987 4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.620 -7.662 3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.119 -9.122 4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.293 -9.999 4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.044 -9.633 5.566 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.328 -8.162 6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.826 -10.778 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.193 -10.430 7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.141 -9.449 8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.239 -8.225 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.915 -8.562 7.087 1.00 0.00 H new ATOM 217 N ARG A 14 5.269 -8.209 0.699 1.00 0.00 N ATOM 218 CA ARG A 14 5.144 -7.677 -0.688 1.00 0.00 C ATOM 219 C ARG A 14 4.384 -6.349 -0.676 1.00 0.00 C ATOM 220 O ARG A 14 3.862 -5.930 0.338 1.00 0.00 O ATOM 221 CB ARG A 14 4.353 -8.743 -1.448 1.00 0.00 C ATOM 222 CG ARG A 14 5.197 -9.278 -2.606 1.00 0.00 C ATOM 223 CD ARG A 14 4.300 -9.523 -3.820 1.00 0.00 C ATOM 224 NE ARG A 14 4.554 -10.939 -4.206 1.00 0.00 N ATOM 225 CZ ARG A 14 5.696 -11.271 -4.747 1.00 0.00 C ATOM 226 NH1 ARG A 14 5.920 -11.015 -6.005 1.00 0.00 N ATOM 227 NH2 ARG A 14 6.612 -11.859 -4.028 1.00 0.00 N ATOM 0 H ARG A 14 5.050 -9.199 0.807 1.00 0.00 H new ATOM 0 HA ARG A 14 6.113 -7.483 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.081 -9.557 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.423 -8.319 -1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.982 -8.565 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.691 -10.204 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.250 -9.363 -3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.544 -8.842 -4.635 1.00 0.00 H new ATOM 0 HE ARG A 14 3.838 -11.648 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.204 -10.555 -6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.812 -11.274 -6.427 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.437 -12.060 -3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.504 -12.118 -4.450 1.00 0.00 H new ATOM 241 N ILE A 15 4.303 -5.687 -1.801 1.00 0.00 N ATOM 242 CA ILE A 15 3.564 -4.391 -1.852 1.00 0.00 C ATOM 243 C ILE A 15 2.056 -4.646 -1.731 1.00 0.00 C ATOM 244 O ILE A 15 1.256 -3.732 -1.709 1.00 0.00 O ATOM 245 CB ILE A 15 3.909 -3.792 -3.218 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.429 -3.688 -3.354 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.293 -2.396 -3.339 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.868 -4.272 -4.699 1.00 0.00 C ATOM 0 H ILE A 15 4.716 -5.987 -2.684 1.00 0.00 H new ATOM 0 HA ILE A 15 3.838 -3.719 -1.038 1.00 0.00 H new ATOM 0 HB ILE A 15 3.511 -4.432 -4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.740 -2.646 -3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.914 -4.224 -2.538 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.540 -1.972 -4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.210 -2.466 -3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.689 -1.754 -2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.951 -4.196 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.571 -5.319 -4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.394 -3.717 -5.509 1.00 0.00 H new ATOM 260 N CYS A 16 1.669 -5.891 -1.648 1.00 0.00 N ATOM 261 CA CYS A 16 0.222 -6.232 -1.521 1.00 0.00 C ATOM 262 C CYS A 16 0.053 -7.487 -0.659 1.00 0.00 C ATOM 263 O CYS A 16 0.939 -8.314 -0.573 1.00 0.00 O ATOM 264 CB CYS A 16 -0.249 -6.508 -2.949 1.00 0.00 C ATOM 265 SG CYS A 16 -1.928 -7.189 -2.915 1.00 0.00 S ATOM 0 H CYS A 16 2.299 -6.693 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.349 -5.433 -1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.231 -5.588 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.429 -7.209 -3.437 1.00 0.00 H new ATOM 270 N TRP A 17 -1.079 -7.643 -0.028 1.00 0.00 N ATOM 271 CA TRP A 17 -1.300 -8.854 0.815 1.00 0.00 C ATOM 272 C TRP A 17 -2.477 -9.660 0.265 1.00 0.00 C ATOM 273 O TRP A 17 -3.204 -9.204 -0.595 1.00 0.00 O ATOM 274 CB TRP A 17 -1.620 -8.326 2.217 1.00 0.00 C ATOM 275 CG TRP A 17 -1.841 -9.482 3.142 1.00 0.00 C ATOM 276 CD1 TRP A 17 -0.956 -10.480 3.356 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.000 -9.781 3.976 1.00 0.00 C ATOM 278 NE1 TRP A 17 -1.500 -11.370 4.265 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.754 -10.984 4.676 1.00 0.00 C ATOM 280 CE3 TRP A 17 -4.226 -9.133 4.192 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -3.692 -11.527 5.556 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -5.173 -9.675 5.076 1.00 0.00 C ATOM 283 CH2 TRP A 17 -4.907 -10.869 5.757 1.00 0.00 C ATOM 0 H TRP A 17 -1.859 -6.986 -0.059 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.431 -9.512 0.825 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.801 -7.706 2.580 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.508 -7.695 2.187 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.016 -10.569 2.894 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.027 -12.213 4.592 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.443 -8.210 3.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.480 -12.449 6.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.113 -9.167 5.232 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.640 -11.280 6.436 1.00 0.00 H new ATOM 294 N TYR A 18 -2.675 -10.852 0.755 1.00 0.00 N ATOM 295 CA TYR A 18 -3.809 -11.678 0.258 1.00 0.00 C ATOM 296 C TYR A 18 -5.108 -11.218 0.923 1.00 0.00 C ATOM 297 O TYR A 18 -5.456 -11.661 2.000 1.00 0.00 O ATOM 298 CB TYR A 18 -3.469 -13.109 0.671 1.00 0.00 C ATOM 299 CG TYR A 18 -4.316 -14.076 -0.119 1.00 0.00 C ATOM 300 CD1 TYR A 18 -4.138 -14.192 -1.503 1.00 0.00 C ATOM 301 CD2 TYR A 18 -5.282 -14.855 0.530 1.00 0.00 C ATOM 302 CE1 TYR A 18 -4.924 -15.087 -2.236 1.00 0.00 C ATOM 303 CE2 TYR A 18 -6.067 -15.750 -0.203 1.00 0.00 C ATOM 304 CZ TYR A 18 -5.889 -15.867 -1.588 1.00 0.00 C ATOM 305 OH TYR A 18 -6.663 -16.750 -2.311 1.00 0.00 O ATOM 0 H TYR A 18 -2.102 -11.289 1.477 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.950 -11.594 -0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.412 -13.308 0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.646 -13.242 1.738 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.394 -13.591 -2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.421 -14.764 1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.786 -15.176 -3.303 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.811 -16.351 0.298 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.281 -17.213 -1.708 1.00 0.00 H new ATOM 315 N ASN A 19 -5.821 -10.323 0.296 1.00 0.00 N ATOM 316 CA ASN A 19 -7.089 -9.825 0.899 1.00 0.00 C ATOM 317 C ASN A 19 -7.815 -8.897 -0.072 1.00 0.00 C ATOM 318 O ASN A 19 -7.204 -8.114 -0.771 1.00 0.00 O ATOM 319 CB ASN A 19 -6.649 -9.033 2.124 1.00 0.00 C ATOM 320 CG ASN A 19 -5.617 -7.992 1.690 1.00 0.00 C ATOM 321 OD1 ASN A 19 -4.443 -8.287 1.593 1.00 0.00 O ATOM 322 ND2 ASN A 19 -6.010 -6.782 1.409 1.00 0.00 N ATOM 0 H ASN A 19 -5.580 -9.915 -0.607 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.771 -10.640 1.142 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.507 -8.545 2.586 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.221 -9.701 2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.332 -6.083 1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.996 -6.534 1.490 1.00 0.00 H new ATOM 329 N ASN A 20 -9.115 -8.964 -0.110 1.00 0.00 N ATOM 330 CA ASN A 20 -9.877 -8.070 -1.023 1.00 0.00 C ATOM 331 C ASN A 20 -10.240 -6.772 -0.297 1.00 0.00 C ATOM 332 O ASN A 20 -10.991 -5.960 -0.800 1.00 0.00 O ATOM 333 CB ASN A 20 -11.140 -8.850 -1.388 1.00 0.00 C ATOM 334 CG ASN A 20 -11.835 -9.325 -0.110 1.00 0.00 C ATOM 335 OD1 ASN A 20 -11.587 -8.803 0.959 1.00 0.00 O ATOM 336 ND2 ASN A 20 -12.700 -10.298 -0.176 1.00 0.00 N ATOM 0 H ASN A 20 -9.683 -9.599 0.451 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.303 -7.796 -1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.814 -8.220 -1.968 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.884 -9.705 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.169 -10.622 0.670 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.908 -10.736 -1.074 1.00 0.00 H new ATOM 343 N LYS A 21 -9.721 -6.571 0.886 1.00 0.00 N ATOM 344 CA LYS A 21 -10.055 -5.323 1.635 1.00 0.00 C ATOM 345 C LYS A 21 -8.952 -4.949 2.638 1.00 0.00 C ATOM 346 O LYS A 21 -8.772 -3.791 2.955 1.00 0.00 O ATOM 347 CB LYS A 21 -11.355 -5.645 2.370 1.00 0.00 C ATOM 348 CG LYS A 21 -12.544 -5.151 1.544 1.00 0.00 C ATOM 349 CD LYS A 21 -13.554 -4.459 2.463 1.00 0.00 C ATOM 350 CE LYS A 21 -14.802 -4.084 1.661 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.781 -3.606 2.677 1.00 0.00 N ATOM 0 H LYS A 21 -9.086 -7.211 1.363 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.151 -4.470 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.435 -6.719 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.358 -5.170 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.203 -4.458 0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.017 -5.989 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.823 -5.119 3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.109 -3.566 2.902 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.582 -3.308 0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.190 -4.941 1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.665 -3.330 2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.976 -4.368 3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.387 -2.786 3.180 1.00 0.00 H new ATOM 365 N TYR A 22 -8.220 -5.902 3.156 1.00 0.00 N ATOM 366 CA TYR A 22 -7.154 -5.548 4.144 1.00 0.00 C ATOM 367 C TYR A 22 -6.304 -4.384 3.625 1.00 0.00 C ATOM 368 O TYR A 22 -5.656 -3.692 4.385 1.00 0.00 O ATOM 369 CB TYR A 22 -6.291 -6.799 4.315 1.00 0.00 C ATOM 370 CG TYR A 22 -5.866 -6.910 5.761 1.00 0.00 C ATOM 371 CD1 TYR A 22 -6.750 -7.435 6.712 1.00 0.00 C ATOM 372 CD2 TYR A 22 -4.591 -6.484 6.153 1.00 0.00 C ATOM 373 CE1 TYR A 22 -6.360 -7.534 8.052 1.00 0.00 C ATOM 374 CE2 TYR A 22 -4.201 -6.584 7.495 1.00 0.00 C ATOM 375 CZ TYR A 22 -5.086 -7.108 8.445 1.00 0.00 C ATOM 376 OH TYR A 22 -4.703 -7.207 9.767 1.00 0.00 O ATOM 0 H TYR A 22 -8.311 -6.895 2.943 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.589 -5.233 5.093 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.851 -7.686 4.018 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.415 -6.743 3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.734 -7.764 6.411 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.908 -6.078 5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.043 -7.940 8.784 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.217 -6.257 7.797 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.789 -6.869 9.869 1.00 0.00 H new ATOM 386 N CYS A 23 -6.296 -4.161 2.338 1.00 0.00 N ATOM 387 CA CYS A 23 -5.482 -3.043 1.780 1.00 0.00 C ATOM 388 C CYS A 23 -6.285 -1.741 1.797 1.00 0.00 C ATOM 389 O CYS A 23 -5.748 -0.673 2.006 1.00 0.00 O ATOM 390 CB CYS A 23 -5.169 -3.462 0.344 1.00 0.00 C ATOM 391 SG CYS A 23 -3.397 -3.270 0.032 1.00 0.00 S ATOM 0 H CYS A 23 -6.817 -4.704 1.650 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.577 -2.862 2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.467 -4.498 0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.741 -2.853 -0.357 1.00 0.00 H new ATOM 396 N ASN A 24 -7.569 -1.818 1.581 1.00 0.00 N ATOM 397 CA ASN A 24 -8.397 -0.580 1.592 1.00 0.00 C ATOM 398 C ASN A 24 -8.551 -0.075 3.029 1.00 0.00 C ATOM 399 O ASN A 24 -8.490 1.110 3.291 1.00 0.00 O ATOM 400 CB ASN A 24 -9.753 -1.003 1.021 1.00 0.00 C ATOM 401 CG ASN A 24 -10.538 0.239 0.593 1.00 0.00 C ATOM 402 OD1 ASN A 24 -11.020 0.983 1.424 1.00 0.00 O ATOM 403 ND2 ASN A 24 -10.688 0.495 -0.678 1.00 0.00 N ATOM 0 H ASN A 24 -8.079 -2.682 1.398 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.950 0.228 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.609 -1.667 0.168 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.316 -1.562 1.769 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.210 1.320 -0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.283 -0.130 -1.375 1.00 0.00 H new ATOM 410 N ASP A 25 -8.741 -0.968 3.963 1.00 0.00 N ATOM 411 CA ASP A 25 -8.890 -0.541 5.384 1.00 0.00 C ATOM 412 C ASP A 25 -7.605 0.138 5.862 1.00 0.00 C ATOM 413 O ASP A 25 -7.635 1.059 6.654 1.00 0.00 O ATOM 414 CB ASP A 25 -9.136 -1.832 6.164 1.00 0.00 C ATOM 415 CG ASP A 25 -10.592 -2.266 5.990 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.368 -1.476 5.478 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.907 -3.381 6.373 1.00 0.00 O ATOM 0 H ASP A 25 -8.799 -1.974 3.803 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.701 0.175 5.519 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.467 -2.616 5.809 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.915 -1.678 7.220 1.00 0.00 H new ATOM 422 N LEU A 26 -6.476 -0.305 5.379 1.00 0.00 N ATOM 423 CA LEU A 26 -5.190 0.317 5.794 1.00 0.00 C ATOM 424 C LEU A 26 -4.940 1.570 4.945 1.00 0.00 C ATOM 425 O LEU A 26 -4.556 2.608 5.446 1.00 0.00 O ATOM 426 CB LEU A 26 -4.139 -0.781 5.540 1.00 0.00 C ATOM 427 CG LEU A 26 -2.923 -0.215 4.801 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.223 0.823 5.682 1.00 0.00 C ATOM 429 CD2 LEU A 26 -1.950 -1.351 4.478 1.00 0.00 C ATOM 0 H LEU A 26 -6.391 -1.073 4.713 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.170 0.644 6.834 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.823 -1.214 6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.583 -1.586 4.954 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.250 0.259 3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.358 1.224 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.916 1.633 5.911 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.896 0.352 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.084 -0.950 3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.624 -1.826 5.404 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.448 -2.088 3.848 1.00 0.00 H new ATOM 441 N CYS A 27 -5.164 1.473 3.665 1.00 0.00 N ATOM 442 CA CYS A 27 -4.951 2.648 2.776 1.00 0.00 C ATOM 443 C CYS A 27 -5.833 3.805 3.238 1.00 0.00 C ATOM 444 O CYS A 27 -5.416 4.946 3.266 1.00 0.00 O ATOM 445 CB CYS A 27 -5.367 2.164 1.385 1.00 0.00 C ATOM 446 SG CYS A 27 -3.919 1.509 0.518 1.00 0.00 S ATOM 0 H CYS A 27 -5.487 0.627 3.195 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.922 3.008 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.133 1.393 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.803 2.986 0.817 1.00 0.00 H new ATOM 451 N LYS A 28 -7.047 3.519 3.616 1.00 0.00 N ATOM 452 CA LYS A 28 -7.943 4.604 4.093 1.00 0.00 C ATOM 453 C LYS A 28 -7.365 5.199 5.375 1.00 0.00 C ATOM 454 O LYS A 28 -7.474 6.382 5.631 1.00 0.00 O ATOM 455 CB LYS A 28 -9.286 3.926 4.371 1.00 0.00 C ATOM 456 CG LYS A 28 -10.361 4.517 3.457 1.00 0.00 C ATOM 457 CD LYS A 28 -11.253 3.392 2.926 1.00 0.00 C ATOM 458 CE LYS A 28 -12.465 3.224 3.845 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.171 2.018 3.331 1.00 0.00 N ATOM 0 H LYS A 28 -7.455 2.584 3.615 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.050 5.413 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.204 2.852 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.566 4.066 5.415 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.961 5.243 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.896 5.049 2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.581 3.622 1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.690 2.460 2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.159 3.090 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.109 4.103 3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.060 2.305 2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.567 1.531 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.380 1.375 4.121 1.00 0.00 H new ATOM 473 N GLY A 29 -6.736 4.383 6.174 1.00 0.00 N ATOM 474 CA GLY A 29 -6.133 4.895 7.433 1.00 0.00 C ATOM 475 C GLY A 29 -5.248 6.091 7.097 1.00 0.00 C ATOM 476 O GLY A 29 -5.189 7.059 7.828 1.00 0.00 O ATOM 0 H GLY A 29 -6.614 3.384 6.008 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.914 5.188 8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.546 4.114 7.916 1.00 0.00 H new ATOM 480 N LEU A 30 -4.567 6.035 5.984 1.00 0.00 N ATOM 481 CA LEU A 30 -3.697 7.176 5.592 1.00 0.00 C ATOM 482 C LEU A 30 -4.553 8.281 4.977 1.00 0.00 C ATOM 483 O LEU A 30 -4.289 9.449 5.172 1.00 0.00 O ATOM 484 CB LEU A 30 -2.730 6.603 4.553 1.00 0.00 C ATOM 485 CG LEU A 30 -1.905 5.480 5.182 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.686 4.370 4.152 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.550 6.034 5.627 1.00 0.00 C ATOM 0 H LEU A 30 -4.577 5.250 5.333 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.165 7.609 6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.285 6.223 3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.071 7.388 4.183 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.436 5.077 6.044 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.098 3.569 4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.650 3.976 3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.154 4.773 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.040 5.235 6.076 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.020 6.436 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.704 6.827 6.359 1.00 0.00 H new ATOM 499 N LYS A 31 -5.584 7.888 4.252 1.00 0.00 N ATOM 500 CA LYS A 31 -6.540 8.850 3.587 1.00 0.00 C ATOM 501 C LYS A 31 -6.901 8.349 2.180 1.00 0.00 C ATOM 502 O LYS A 31 -7.616 9.003 1.447 1.00 0.00 O ATOM 503 CB LYS A 31 -5.845 10.213 3.476 1.00 0.00 C ATOM 504 CG LYS A 31 -6.657 11.126 2.555 1.00 0.00 C ATOM 505 CD LYS A 31 -6.613 12.560 3.089 1.00 0.00 C ATOM 506 CE LYS A 31 -7.487 13.458 2.212 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.770 14.658 3.048 1.00 0.00 N ATOM 0 H LYS A 31 -5.810 6.907 4.088 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.454 8.930 4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.750 10.666 4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.836 10.088 3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.254 11.091 1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.689 10.779 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.966 12.586 4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.586 12.926 3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.972 13.731 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.408 12.952 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.366 15.321 2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.267 14.368 3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.875 15.124 3.301 1.00 0.00 H new ATOM 521 N ALA A 32 -6.414 7.199 1.789 1.00 0.00 N ATOM 522 CA ALA A 32 -6.737 6.684 0.429 1.00 0.00 C ATOM 523 C ALA A 32 -8.032 5.868 0.467 1.00 0.00 C ATOM 524 O ALA A 32 -8.074 4.780 1.006 1.00 0.00 O ATOM 525 CB ALA A 32 -5.556 5.790 0.054 1.00 0.00 C ATOM 0 H ALA A 32 -5.810 6.599 2.351 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.887 7.488 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.718 5.370 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.639 6.380 0.054 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.467 4.981 0.779 1.00 0.00 H new ATOM 531 N ASP A 33 -9.089 6.382 -0.098 1.00 0.00 N ATOM 532 CA ASP A 33 -10.377 5.630 -0.087 1.00 0.00 C ATOM 533 C ASP A 33 -10.364 4.535 -1.154 1.00 0.00 C ATOM 534 O ASP A 33 -10.768 3.415 -0.915 1.00 0.00 O ATOM 535 CB ASP A 33 -11.449 6.674 -0.399 1.00 0.00 C ATOM 536 CG ASP A 33 -11.693 7.540 0.839 1.00 0.00 C ATOM 537 OD1 ASP A 33 -10.899 8.434 1.077 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.669 7.293 1.527 1.00 0.00 O ATOM 0 H ASP A 33 -9.118 7.288 -0.566 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.556 5.136 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.132 7.297 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.374 6.182 -0.700 1.00 0.00 H new ATOM 543 N SER A 34 -9.903 4.851 -2.331 1.00 0.00 N ATOM 544 CA SER A 34 -9.864 3.829 -3.415 1.00 0.00 C ATOM 545 C SER A 34 -8.614 2.957 -3.275 1.00 0.00 C ATOM 546 O SER A 34 -7.672 3.082 -4.032 1.00 0.00 O ATOM 547 CB SER A 34 -9.813 4.632 -4.714 1.00 0.00 C ATOM 548 OG SER A 34 -9.198 3.849 -5.729 1.00 0.00 O ATOM 0 H SER A 34 -9.551 5.773 -2.590 1.00 0.00 H new ATOM 0 HA SER A 34 -10.724 3.160 -3.382 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.820 4.916 -5.019 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.254 5.555 -4.562 1.00 0.00 H new ATOM 0 HG SER A 34 -8.252 3.714 -5.510 1.00 0.00 H new ATOM 554 N GLY A 35 -8.597 2.075 -2.311 1.00 0.00 N ATOM 555 CA GLY A 35 -7.407 1.199 -2.123 1.00 0.00 C ATOM 556 C GLY A 35 -7.811 -0.266 -2.304 1.00 0.00 C ATOM 557 O GLY A 35 -8.661 -0.779 -1.604 1.00 0.00 O ATOM 0 H GLY A 35 -9.356 1.924 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.631 1.464 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.986 1.350 -1.129 1.00 0.00 H new ATOM 561 N TYR A 36 -7.206 -0.942 -3.242 1.00 0.00 N ATOM 562 CA TYR A 36 -7.547 -2.377 -3.474 1.00 0.00 C ATOM 563 C TYR A 36 -6.284 -3.153 -3.861 1.00 0.00 C ATOM 564 O TYR A 36 -5.341 -2.595 -4.383 1.00 0.00 O ATOM 565 CB TYR A 36 -8.546 -2.361 -4.631 1.00 0.00 C ATOM 566 CG TYR A 36 -7.830 -1.989 -5.907 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.039 -2.937 -6.566 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.956 -0.696 -6.429 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.374 -2.593 -7.748 1.00 0.00 C ATOM 570 CE2 TYR A 36 -7.290 -0.351 -7.611 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.499 -1.300 -8.271 1.00 0.00 C ATOM 572 OH TYR A 36 -5.842 -0.961 -9.437 1.00 0.00 O ATOM 0 H TYR A 36 -6.488 -0.563 -3.860 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.961 -2.859 -2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.014 -3.340 -4.736 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.344 -1.647 -4.427 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.942 -3.934 -6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.567 0.035 -5.920 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.764 -3.325 -8.257 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.386 0.646 -8.014 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.088 -0.371 -9.228 1.00 0.00 H new ATOM 582 N CYS A 37 -6.249 -4.432 -3.603 1.00 0.00 N ATOM 583 CA CYS A 37 -5.033 -5.224 -3.952 1.00 0.00 C ATOM 584 C CYS A 37 -5.299 -6.127 -5.160 1.00 0.00 C ATOM 585 O CYS A 37 -6.234 -6.903 -5.178 1.00 0.00 O ATOM 586 CB CYS A 37 -4.731 -6.063 -2.710 1.00 0.00 C ATOM 587 SG CYS A 37 -3.052 -5.702 -2.133 1.00 0.00 S ATOM 0 H CYS A 37 -7.005 -4.961 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.196 -4.581 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.453 -5.842 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.827 -7.124 -2.942 1.00 0.00 H new ATOM 592 N TRP A 38 -4.471 -6.033 -6.167 1.00 0.00 N ATOM 593 CA TRP A 38 -4.660 -6.886 -7.375 1.00 0.00 C ATOM 594 C TRP A 38 -3.911 -8.213 -7.197 1.00 0.00 C ATOM 595 O TRP A 38 -2.699 -8.244 -7.108 1.00 0.00 O ATOM 596 CB TRP A 38 -4.063 -6.070 -8.525 1.00 0.00 C ATOM 597 CG TRP A 38 -4.566 -6.604 -9.828 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.814 -7.259 -10.740 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.913 -6.538 -10.381 1.00 0.00 C ATOM 600 NE1 TRP A 38 -4.612 -7.603 -11.816 1.00 0.00 N ATOM 601 CE2 TRP A 38 -5.915 -7.181 -11.642 1.00 0.00 C ATOM 602 CE3 TRP A 38 -7.122 -5.991 -9.915 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -7.074 -7.276 -12.414 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -8.291 -6.085 -10.688 1.00 0.00 C ATOM 605 CH2 TRP A 38 -8.267 -6.727 -11.935 1.00 0.00 C ATOM 0 H TRP A 38 -3.671 -5.401 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.705 -7.136 -7.557 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -4.336 -5.020 -8.420 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.975 -6.121 -8.495 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.761 -7.478 -10.644 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -4.279 -8.107 -12.638 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -7.152 -5.495 -8.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.049 -7.770 -13.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -9.214 -5.661 -10.320 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -9.169 -6.797 -12.524 1.00 0.00 H new ATOM 616 N GLY A 39 -4.625 -9.306 -7.129 1.00 0.00 N ATOM 617 CA GLY A 39 -3.956 -10.626 -6.939 1.00 0.00 C ATOM 618 C GLY A 39 -3.394 -11.135 -8.269 1.00 0.00 C ATOM 619 O GLY A 39 -3.915 -12.061 -8.859 1.00 0.00 O ATOM 0 H GLY A 39 -5.642 -9.341 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.152 -10.532 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.668 -11.347 -6.538 1.00 0.00 H new ATOM 623 N TRP A 40 -2.329 -10.548 -8.737 1.00 0.00 N ATOM 624 CA TRP A 40 -1.723 -11.005 -10.022 1.00 0.00 C ATOM 625 C TRP A 40 -0.275 -10.523 -10.112 1.00 0.00 C ATOM 626 O TRP A 40 0.658 -11.288 -9.973 1.00 0.00 O ATOM 627 CB TRP A 40 -2.580 -10.367 -11.118 1.00 0.00 C ATOM 628 CG TRP A 40 -1.839 -10.384 -12.418 1.00 0.00 C ATOM 629 CD1 TRP A 40 -2.013 -9.495 -13.423 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.814 -11.317 -12.870 1.00 0.00 C ATOM 631 NE1 TRP A 40 -1.160 -9.823 -14.462 1.00 0.00 N ATOM 632 CE2 TRP A 40 -0.401 -10.938 -14.168 1.00 0.00 C ATOM 633 CE3 TRP A 40 -0.211 -12.444 -12.284 1.00 0.00 C ATOM 634 CZ2 TRP A 40 0.577 -11.652 -14.862 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.775 -13.165 -12.979 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.168 -12.770 -14.266 1.00 0.00 C ATOM 0 H TRP A 40 -1.849 -9.769 -8.285 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.703 -12.091 -10.112 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.520 -10.909 -11.218 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.830 -9.342 -10.845 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -2.704 -8.665 -13.416 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.099 -9.304 -15.338 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.507 -12.757 -11.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.875 -11.343 -15.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.233 -14.028 -12.519 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.926 -13.328 -14.796 1.00 0.00 H new ATOM 647 N THR A 41 -0.087 -9.255 -10.342 1.00 0.00 N ATOM 648 CA THR A 41 1.294 -8.705 -10.439 1.00 0.00 C ATOM 649 C THR A 41 1.247 -7.176 -10.438 1.00 0.00 C ATOM 650 O THR A 41 1.982 -6.521 -11.150 1.00 0.00 O ATOM 651 CB THR A 41 1.837 -9.223 -11.772 1.00 0.00 C ATOM 652 OG1 THR A 41 3.221 -8.913 -11.870 1.00 0.00 O ATOM 653 CG2 THR A 41 1.083 -8.561 -12.925 1.00 0.00 C ATOM 0 H THR A 41 -0.834 -8.572 -10.468 1.00 0.00 H new ATOM 0 HA THR A 41 1.921 -9.008 -9.601 1.00 0.00 H new ATOM 0 HB THR A 41 1.700 -10.303 -11.824 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.356 -7.958 -11.695 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.471 -8.931 -13.874 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.022 -8.798 -12.850 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.217 -7.480 -12.875 1.00 0.00 H new ATOM 661 N LEU A 42 0.386 -6.602 -9.644 1.00 0.00 N ATOM 662 CA LEU A 42 0.288 -5.115 -9.597 1.00 0.00 C ATOM 663 C LEU A 42 0.333 -4.624 -8.147 1.00 0.00 C ATOM 664 O LEU A 42 0.235 -3.443 -7.881 1.00 0.00 O ATOM 665 CB LEU A 42 -1.065 -4.787 -10.232 1.00 0.00 C ATOM 666 CG LEU A 42 -0.931 -4.787 -11.757 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.893 -5.815 -12.356 1.00 0.00 C ATOM 668 CD2 LEU A 42 -1.274 -3.397 -12.298 1.00 0.00 C ATOM 0 H LEU A 42 -0.255 -7.098 -9.025 1.00 0.00 H new ATOM 0 HA LEU A 42 1.113 -4.632 -10.120 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.810 -5.520 -9.923 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.413 -3.813 -9.888 1.00 0.00 H new ATOM 0 HG LEU A 42 0.092 -5.044 -12.030 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.797 -5.814 -13.442 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.652 -6.806 -11.971 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.916 -5.558 -12.082 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.179 -3.396 -13.384 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.297 -3.142 -12.023 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.590 -2.662 -11.873 1.00 0.00 H new ATOM 680 N SER A 43 0.479 -5.519 -7.206 1.00 0.00 N ATOM 681 CA SER A 43 0.528 -5.093 -5.777 1.00 0.00 C ATOM 682 C SER A 43 -0.724 -4.294 -5.417 1.00 0.00 C ATOM 683 O SER A 43 -1.696 -4.277 -6.145 1.00 0.00 O ATOM 684 CB SER A 43 1.771 -4.213 -5.670 1.00 0.00 C ATOM 685 OG SER A 43 2.916 -4.967 -6.046 1.00 0.00 O ATOM 0 H SER A 43 0.566 -6.523 -7.364 1.00 0.00 H new ATOM 0 HA SER A 43 0.568 -5.943 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.669 -3.340 -6.315 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.883 -3.845 -4.650 1.00 0.00 H new ATOM 0 HG SER A 43 3.517 -4.406 -6.580 1.00 0.00 H new ATOM 691 N CYS A 44 -0.710 -3.635 -4.291 1.00 0.00 N ATOM 692 CA CYS A 44 -1.900 -2.841 -3.880 1.00 0.00 C ATOM 693 C CYS A 44 -1.944 -1.521 -4.649 1.00 0.00 C ATOM 694 O CYS A 44 -0.927 -0.989 -5.046 1.00 0.00 O ATOM 695 CB CYS A 44 -1.714 -2.588 -2.385 1.00 0.00 C ATOM 696 SG CYS A 44 -3.308 -2.153 -1.648 1.00 0.00 S ATOM 0 H CYS A 44 0.074 -3.613 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.835 -3.361 -4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.308 -3.477 -1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.996 -1.783 -2.227 1.00 0.00 H new ATOM 701 N TYR A 45 -3.114 -0.989 -4.864 1.00 0.00 N ATOM 702 CA TYR A 45 -3.215 0.294 -5.611 1.00 0.00 C ATOM 703 C TYR A 45 -4.191 1.246 -4.912 1.00 0.00 C ATOM 704 O TYR A 45 -5.393 1.103 -5.018 1.00 0.00 O ATOM 705 CB TYR A 45 -3.741 -0.088 -6.993 1.00 0.00 C ATOM 706 CG TYR A 45 -3.435 1.024 -7.965 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.135 1.536 -8.053 1.00 0.00 C ATOM 708 CD2 TYR A 45 -4.449 1.549 -8.773 1.00 0.00 C ATOM 709 CE1 TYR A 45 -1.848 2.570 -8.951 1.00 0.00 C ATOM 710 CE2 TYR A 45 -4.164 2.584 -9.671 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.863 3.094 -9.759 1.00 0.00 C ATOM 712 OH TYR A 45 -2.583 4.115 -10.644 1.00 0.00 O ATOM 0 H TYR A 45 -4.002 -1.386 -4.556 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.256 0.809 -5.667 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.279 -1.017 -7.327 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.816 -0.264 -6.950 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.353 1.132 -7.427 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.452 1.155 -8.704 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.844 2.963 -9.020 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.947 2.989 -10.295 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.399 4.361 -11.128 1.00 0.00 H new ATOM 722 N CYS A 46 -3.686 2.221 -4.204 1.00 0.00 N ATOM 723 CA CYS A 46 -4.592 3.182 -3.510 1.00 0.00 C ATOM 724 C CYS A 46 -4.359 4.597 -4.043 1.00 0.00 C ATOM 725 O CYS A 46 -3.237 5.042 -4.181 1.00 0.00 O ATOM 726 CB CYS A 46 -4.218 3.106 -2.030 1.00 0.00 C ATOM 727 SG CYS A 46 -4.493 1.427 -1.417 1.00 0.00 S ATOM 0 H CYS A 46 -2.689 2.393 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.642 2.940 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.174 3.387 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.816 3.815 -1.457 1.00 0.00 H new ATOM 732 N GLN A 47 -5.410 5.309 -4.338 1.00 0.00 N ATOM 733 CA GLN A 47 -5.246 6.697 -4.855 1.00 0.00 C ATOM 734 C GLN A 47 -5.932 7.686 -3.910 1.00 0.00 C ATOM 735 O GLN A 47 -7.044 7.468 -3.469 1.00 0.00 O ATOM 736 CB GLN A 47 -5.931 6.695 -6.223 1.00 0.00 C ATOM 737 CG GLN A 47 -5.504 5.451 -7.006 1.00 0.00 C ATOM 738 CD GLN A 47 -5.644 5.721 -8.505 1.00 0.00 C ATOM 739 OE1 GLN A 47 -4.849 6.434 -9.082 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.632 5.178 -9.163 1.00 0.00 N ATOM 0 H GLN A 47 -6.375 4.991 -4.244 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.200 6.995 -4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.014 6.706 -6.099 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.664 7.595 -6.776 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.472 5.194 -6.767 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.120 4.598 -6.720 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.300 4.579 -8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.736 5.353 -10.162 1.00 0.00 H new ATOM 749 N GLY A 48 -5.280 8.767 -3.590 1.00 0.00 N ATOM 750 CA GLY A 48 -5.897 9.761 -2.668 1.00 0.00 C ATOM 751 C GLY A 48 -5.239 9.648 -1.292 1.00 0.00 C ATOM 752 O GLY A 48 -5.888 9.755 -0.271 1.00 0.00 O ATOM 0 H GLY A 48 -4.347 9.006 -3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.770 10.769 -3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.969 9.583 -2.587 1.00 0.00 H new ATOM 756 N LEU A 49 -3.953 9.435 -1.260 1.00 0.00 N ATOM 757 CA LEU A 49 -3.246 9.319 0.051 1.00 0.00 C ATOM 758 C LEU A 49 -2.267 10.486 0.216 1.00 0.00 C ATOM 759 O LEU A 49 -2.057 11.248 -0.704 1.00 0.00 O ATOM 760 CB LEU A 49 -2.483 7.978 0.024 1.00 0.00 C ATOM 761 CG LEU A 49 -2.181 7.539 -1.415 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.044 6.516 -1.406 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.431 6.900 -2.028 1.00 0.00 C ATOM 0 H LEU A 49 -3.359 9.336 -2.083 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.946 9.351 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.551 8.076 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.074 7.211 0.525 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.888 8.408 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.828 6.203 -2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.153 6.966 -0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.340 5.649 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.216 6.588 -3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.723 6.031 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.245 7.625 -2.033 1.00 0.00 H new ATOM 775 N PRO A 50 -1.698 10.591 1.389 1.00 0.00 N ATOM 776 CA PRO A 50 -0.731 11.682 1.665 1.00 0.00 C ATOM 777 C PRO A 50 0.586 11.428 0.925 1.00 0.00 C ATOM 778 O PRO A 50 0.913 10.308 0.588 1.00 0.00 O ATOM 779 CB PRO A 50 -0.534 11.610 3.177 1.00 0.00 C ATOM 780 CG PRO A 50 -0.867 10.198 3.543 1.00 0.00 C ATOM 781 CD PRO A 50 -1.897 9.718 2.552 1.00 0.00 C ATOM 0 HA PRO A 50 -1.079 12.660 1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.490 11.859 3.454 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.184 12.316 3.694 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.023 9.570 3.509 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.256 10.144 4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.747 8.669 2.295 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.908 9.807 2.951 1.00 0.00 H new ATOM 789 N ASP A 51 1.344 12.461 0.666 1.00 0.00 N ATOM 790 CA ASP A 51 2.638 12.277 -0.055 1.00 0.00 C ATOM 791 C ASP A 51 3.562 11.356 0.745 1.00 0.00 C ATOM 792 O ASP A 51 4.491 10.781 0.214 1.00 0.00 O ATOM 793 CB ASP A 51 3.236 13.680 -0.159 1.00 0.00 C ATOM 794 CG ASP A 51 4.501 13.633 -1.020 1.00 0.00 C ATOM 795 OD1 ASP A 51 5.288 12.720 -0.833 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.660 14.511 -1.852 1.00 0.00 O ATOM 0 H ASP A 51 1.123 13.423 0.922 1.00 0.00 H new ATOM 0 HA ASP A 51 2.504 11.818 -1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.510 14.365 -0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.473 14.060 0.835 1.00 0.00 H new ATOM 801 N ASN A 52 3.313 11.211 2.018 1.00 0.00 N ATOM 802 CA ASN A 52 4.176 10.324 2.849 1.00 0.00 C ATOM 803 C ASN A 52 3.774 8.860 2.648 1.00 0.00 C ATOM 804 O ASN A 52 4.342 7.963 3.240 1.00 0.00 O ATOM 805 CB ASN A 52 3.919 10.762 4.291 1.00 0.00 C ATOM 806 CG ASN A 52 5.178 10.530 5.128 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.223 11.080 4.840 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.123 9.733 6.158 1.00 0.00 N ATOM 0 H ASN A 52 2.550 11.668 2.518 1.00 0.00 H new ATOM 0 HA ASN A 52 5.230 10.402 2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.641 11.816 4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.083 10.201 4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.957 9.571 6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.246 9.272 6.400 1.00 0.00 H new ATOM 815 N ALA A 53 2.800 8.614 1.815 1.00 0.00 N ATOM 816 CA ALA A 53 2.362 7.209 1.571 1.00 0.00 C ATOM 817 C ALA A 53 3.510 6.401 0.959 1.00 0.00 C ATOM 818 O ALA A 53 3.786 6.497 -0.220 1.00 0.00 O ATOM 819 CB ALA A 53 1.201 7.324 0.584 1.00 0.00 C ATOM 0 H ALA A 53 2.288 9.325 1.292 1.00 0.00 H new ATOM 0 HA ALA A 53 2.067 6.700 2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.821 6.329 0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.405 7.923 1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.548 7.802 -0.332 1.00 0.00 H new ATOM 825 N ARG A 54 4.186 5.610 1.747 1.00 0.00 N ATOM 826 CA ARG A 54 5.318 4.808 1.197 1.00 0.00 C ATOM 827 C ARG A 54 4.841 3.961 0.016 1.00 0.00 C ATOM 828 O ARG A 54 3.699 3.555 -0.051 1.00 0.00 O ATOM 829 CB ARG A 54 5.788 3.915 2.344 1.00 0.00 C ATOM 830 CG ARG A 54 4.593 3.185 2.950 1.00 0.00 C ATOM 831 CD ARG A 54 4.356 3.704 4.366 1.00 0.00 C ATOM 832 NE ARG A 54 5.671 3.577 5.052 1.00 0.00 N ATOM 833 CZ ARG A 54 6.300 2.434 5.056 1.00 0.00 C ATOM 834 NH1 ARG A 54 5.625 1.318 5.024 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.604 2.408 5.093 1.00 0.00 N ATOM 0 H ARG A 54 4.005 5.484 2.743 1.00 0.00 H new ATOM 0 HA ARG A 54 6.124 5.443 0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.520 3.194 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.284 4.516 3.106 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.705 3.344 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.779 2.111 2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.016 4.740 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.588 3.122 4.876 1.00 0.00 H new ATOM 0 HE ARG A 54 6.081 4.385 5.520 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.606 1.339 4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.117 0.424 5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.131 3.281 5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.096 1.515 5.096 1.00 0.00 H new ATOM 849 N ILE A 55 5.711 3.695 -0.919 1.00 0.00 N ATOM 850 CA ILE A 55 5.312 2.878 -2.101 1.00 0.00 C ATOM 851 C ILE A 55 6.439 1.912 -2.472 1.00 0.00 C ATOM 852 O ILE A 55 7.540 2.008 -1.968 1.00 0.00 O ATOM 853 CB ILE A 55 5.096 3.897 -3.220 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.162 5.005 -2.728 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.476 3.215 -4.440 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.805 4.405 -2.354 1.00 0.00 C ATOM 0 H ILE A 55 6.682 4.008 -0.916 1.00 0.00 H new ATOM 0 HA ILE A 55 4.422 2.277 -1.914 1.00 0.00 H new ATOM 0 HB ILE A 55 6.058 4.325 -3.501 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.599 5.506 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.036 5.759 -3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.326 3.950 -5.231 1.00 0.00 H new ATOM 0 HG22 ILE A 55 5.143 2.430 -4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.516 2.779 -4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.142 5.196 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.366 3.924 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.939 3.667 -1.563 1.00 0.00 H new ATOM 868 N LYS A 56 6.177 0.985 -3.353 1.00 0.00 N ATOM 869 CA LYS A 56 7.239 0.020 -3.759 1.00 0.00 C ATOM 870 C LYS A 56 8.571 0.752 -3.953 1.00 0.00 C ATOM 871 O LYS A 56 8.838 1.311 -4.999 1.00 0.00 O ATOM 872 CB LYS A 56 6.753 -0.566 -5.084 1.00 0.00 C ATOM 873 CG LYS A 56 6.312 0.567 -6.013 1.00 0.00 C ATOM 874 CD LYS A 56 7.253 0.640 -7.217 1.00 0.00 C ATOM 875 CE LYS A 56 6.933 -0.499 -8.187 1.00 0.00 C ATOM 876 NZ LYS A 56 7.138 0.081 -9.543 1.00 0.00 N ATOM 0 H LYS A 56 5.274 0.854 -3.809 1.00 0.00 H new ATOM 0 HA LYS A 56 7.406 -0.752 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.550 -1.145 -5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.923 -1.250 -4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.289 0.398 -6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.319 1.515 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 56 7.143 1.601 -7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 56 8.289 0.570 -6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.587 -1.355 -8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.909 -0.851 -8.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.937 -0.642 -10.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.497 0.889 -9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.123 0.401 -9.638 1.00 0.00 H new ATOM 890 N ARG A 57 9.410 0.752 -2.953 1.00 0.00 N ATOM 891 CA ARG A 57 10.724 1.446 -3.081 1.00 0.00 C ATOM 892 C ARG A 57 11.864 0.479 -2.750 1.00 0.00 C ATOM 893 O ARG A 57 13.013 0.863 -2.661 1.00 0.00 O ATOM 894 CB ARG A 57 10.671 2.588 -2.065 1.00 0.00 C ATOM 895 CG ARG A 57 11.851 3.536 -2.297 1.00 0.00 C ATOM 896 CD ARG A 57 12.108 4.353 -1.028 1.00 0.00 C ATOM 897 NE ARG A 57 11.926 5.772 -1.443 1.00 0.00 N ATOM 898 CZ ARG A 57 10.925 6.466 -0.975 1.00 0.00 C ATOM 899 NH1 ARG A 57 10.731 6.548 0.312 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.119 7.080 -1.797 1.00 0.00 N ATOM 0 H ARG A 57 9.243 0.302 -2.053 1.00 0.00 H new ATOM 0 HA ARG A 57 10.903 1.812 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.731 3.131 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.706 2.189 -1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.742 2.967 -2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.637 4.201 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.412 4.081 -0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 57 13.113 4.180 -0.643 1.00 0.00 H new ATOM 0 HE ARG A 57 12.584 6.201 -2.093 1.00 0.00 H new ATOM 0 HH11 ARG A 57 11.362 6.069 0.954 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.948 7.091 0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 57 10.272 7.017 -2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.336 7.623 -1.433 1.00 0.00 H new ATOM 914 N SER A 58 11.553 -0.776 -2.572 1.00 0.00 N ATOM 915 CA SER A 58 12.614 -1.774 -2.251 1.00 0.00 C ATOM 916 C SER A 58 13.346 -1.383 -0.965 1.00 0.00 C ATOM 917 O SER A 58 13.309 -0.247 -0.537 1.00 0.00 O ATOM 918 CB SER A 58 13.568 -1.733 -3.444 1.00 0.00 C ATOM 919 OG SER A 58 14.692 -0.926 -3.119 1.00 0.00 O ATOM 0 H SER A 58 10.608 -1.154 -2.635 1.00 0.00 H new ATOM 0 HA SER A 58 12.204 -2.771 -2.088 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.892 -2.742 -3.700 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.058 -1.330 -4.319 1.00 0.00 H new ATOM 0 HG SER A 58 14.433 0.019 -3.138 1.00 0.00 H new ATOM 925 N GLY A 59 14.010 -2.321 -0.346 1.00 0.00 N ATOM 926 CA GLY A 59 14.745 -2.012 0.913 1.00 0.00 C ATOM 927 C GLY A 59 14.749 -3.248 1.814 1.00 0.00 C ATOM 928 O GLY A 59 14.365 -4.327 1.406 1.00 0.00 O ATOM 0 H GLY A 59 14.075 -3.290 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.768 -1.710 0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.273 -1.175 1.427 1.00 0.00 H new ATOM 932 N ARG A 60 15.179 -3.102 3.037 1.00 0.00 N ATOM 933 CA ARG A 60 15.202 -4.272 3.962 1.00 0.00 C ATOM 934 C ARG A 60 14.007 -4.209 4.915 1.00 0.00 C ATOM 935 O ARG A 60 13.429 -3.163 5.133 1.00 0.00 O ATOM 936 CB ARG A 60 16.516 -4.145 4.734 1.00 0.00 C ATOM 937 CG ARG A 60 17.595 -4.985 4.048 1.00 0.00 C ATOM 938 CD ARG A 60 18.833 -4.121 3.796 1.00 0.00 C ATOM 939 NE ARG A 60 19.964 -4.888 4.387 1.00 0.00 N ATOM 940 CZ ARG A 60 20.938 -4.259 4.985 1.00 0.00 C ATOM 941 NH1 ARG A 60 21.646 -3.381 4.329 1.00 0.00 N ATOM 942 NH2 ARG A 60 21.201 -4.506 6.238 1.00 0.00 N ATOM 0 H ARG A 60 15.515 -2.225 3.436 1.00 0.00 H new ATOM 0 HA ARG A 60 15.137 -5.222 3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.826 -3.101 4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.379 -4.479 5.763 1.00 0.00 H new ATOM 0 HG2 ARG A 60 17.856 -5.840 4.672 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.217 -5.381 3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 60 18.986 -3.951 2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 60 18.733 -3.142 4.264 1.00 0.00 H new ATOM 0 HE ARG A 60 19.977 -5.906 4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 60 21.438 -3.187 3.350 1.00 0.00 H new ATOM 0 HH12 ARG A 60 22.408 -2.889 4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.645 -5.191 6.750 1.00 0.00 H new ATOM 0 HH22 ARG A 60 21.962 -4.014 6.706 1.00 0.00 H new ATOM 956 N CYS A 61 13.630 -5.322 5.484 1.00 0.00 N ATOM 957 CA CYS A 61 12.469 -5.324 6.421 1.00 0.00 C ATOM 958 C CYS A 61 12.710 -4.330 7.561 1.00 0.00 C ATOM 959 O CYS A 61 13.655 -4.453 8.315 1.00 0.00 O ATOM 960 CB CYS A 61 12.403 -6.751 6.969 1.00 0.00 C ATOM 961 SG CYS A 61 11.721 -7.858 5.712 1.00 0.00 S ATOM 0 H CYS A 61 14.075 -6.229 5.341 1.00 0.00 H new ATOM 0 HA CYS A 61 11.542 -5.031 5.928 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.399 -7.085 7.260 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.784 -6.778 7.865 1.00 0.00 H new ATOM 966 N ARG A 62 11.862 -3.348 7.695 1.00 0.00 N ATOM 967 CA ARG A 62 12.045 -2.352 8.790 1.00 0.00 C ATOM 968 C ARG A 62 11.447 -2.886 10.094 1.00 0.00 C ATOM 969 O ARG A 62 10.748 -2.186 10.799 1.00 0.00 O ATOM 970 CB ARG A 62 11.287 -1.107 8.330 1.00 0.00 C ATOM 971 CG ARG A 62 12.258 0.070 8.216 1.00 0.00 C ATOM 972 CD ARG A 62 12.066 1.011 9.409 1.00 0.00 C ATOM 973 NE ARG A 62 11.850 2.354 8.805 1.00 0.00 N ATOM 974 CZ ARG A 62 10.895 2.532 7.932 1.00 0.00 C ATOM 975 NH1 ARG A 62 9.693 2.089 8.183 1.00 0.00 N ATOM 976 NH2 ARG A 62 11.142 3.151 6.811 1.00 0.00 N ATOM 0 H ARG A 62 11.052 -3.192 7.096 1.00 0.00 H new ATOM 0 HA ARG A 62 13.097 -2.141 8.981 1.00 0.00 H new ATOM 0 HB2 ARG A 62 10.811 -1.293 7.368 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.493 -0.870 9.038 1.00 0.00 H new ATOM 0 HG2 ARG A 62 13.285 -0.294 8.189 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.085 0.608 7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 62 11.213 0.709 10.017 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.940 1.007 10.061 1.00 0.00 H new ATOM 0 HE ARG A 62 12.448 3.136 9.073 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.501 1.605 9.060 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.946 2.227 7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.082 3.497 6.615 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.396 3.290 6.130 1.00 0.00 H new ATOM 990 N ALA A 63 11.711 -4.121 10.418 1.00 0.00 N ATOM 991 CA ALA A 63 11.151 -4.696 11.674 1.00 0.00 C ATOM 992 C ALA A 63 11.962 -5.921 12.106 1.00 0.00 C ATOM 993 CB ALA A 63 9.720 -5.098 11.321 1.00 0.00 C ATOM 0 H ALA A 63 12.289 -4.757 9.869 1.00 0.00 H new ATOM 0 HA ALA A 63 11.184 -3.988 12.502 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.237 -5.532 12.197 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.164 -4.218 10.999 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.736 -5.832 10.515 1.00 0.00 H new