USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot -150:sc= 0.909 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -123:sc= 0.356 (180deg=-0.219) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.268 (180deg=-0.268) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -101:sc= 0.56 USER MOD Single : A 16 SER OG : rot -30:sc= -1.19 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 1.27 (180deg=1.27) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.139 K(o=-0.14,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.045 6.093 -1.642 1.00 0.00 N ATOM 2 CA GLY A 1 7.378 7.371 -1.478 1.00 0.00 C ATOM 3 C GLY A 1 6.170 7.543 -2.384 1.00 0.00 C ATOM 4 O GLY A 1 5.298 8.364 -2.107 1.00 0.00 O ATOM 0 H2 GLY A 1 8.859 6.041 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.062 7.477 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.090 8.172 -1.678 1.00 0.00 H new ATOM 8 N ILE A 2 6.113 6.780 -3.466 1.00 0.00 N ATOM 9 CA ILE A 2 5.002 6.874 -4.405 1.00 0.00 C ATOM 10 C ILE A 2 3.985 5.770 -4.145 1.00 0.00 C ATOM 11 O ILE A 2 4.350 4.599 -4.064 1.00 0.00 O ATOM 12 CB ILE A 2 5.503 6.780 -5.866 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.522 7.889 -6.156 1.00 0.00 C ATOM 14 CG2 ILE A 2 4.340 6.852 -6.848 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.971 9.291 -5.986 1.00 0.00 C ATOM 0 H ILE A 2 6.821 6.090 -3.716 1.00 0.00 H new ATOM 0 HA ILE A 2 4.525 7.843 -4.258 1.00 0.00 H new ATOM 0 HB ILE A 2 5.994 5.815 -5.994 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.379 7.763 -5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.888 7.775 -7.176 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.720 6.784 -7.867 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.654 6.026 -6.660 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.813 7.798 -6.720 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.752 10.018 -6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.133 9.438 -6.667 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.632 9.426 -4.959 1.00 0.00 H new ATOM 27 N PRO A 3 2.695 6.116 -3.999 1.00 0.00 N ATOM 28 CA PRO A 3 1.645 5.130 -3.746 1.00 0.00 C ATOM 29 C PRO A 3 1.570 4.081 -4.839 1.00 0.00 C ATOM 30 O PRO A 3 1.531 4.402 -6.025 1.00 0.00 O ATOM 31 CB PRO A 3 0.358 5.952 -3.729 1.00 0.00 C ATOM 32 CG PRO A 3 0.803 7.327 -3.408 1.00 0.00 C ATOM 33 CD PRO A 3 2.152 7.483 -4.058 1.00 0.00 C ATOM 0 HA PRO A 3 1.828 4.584 -2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.151 5.914 -4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.343 5.577 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.098 8.065 -3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.869 7.475 -2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.069 7.843 -5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.781 8.193 -3.521 1.00 0.00 H new ATOM 41 N CYS A 4 1.542 2.831 -4.423 1.00 0.00 N ATOM 42 CA CYS A 4 1.464 1.716 -5.346 1.00 0.00 C ATOM 43 C CYS A 4 0.066 1.608 -5.943 1.00 0.00 C ATOM 44 O CYS A 4 -0.185 0.792 -6.826 1.00 0.00 O ATOM 45 CB CYS A 4 1.824 0.426 -4.621 1.00 0.00 C ATOM 46 SG CYS A 4 3.421 0.507 -3.759 1.00 0.00 S ATOM 0 H CYS A 4 1.572 2.560 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 4 2.171 1.884 -6.159 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.041 0.192 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.849 -0.392 -5.341 1.00 0.00 H new ATOM 51 N GLY A 5 -0.847 2.433 -5.440 1.00 0.00 N ATOM 52 CA GLY A 5 -2.210 2.410 -5.922 1.00 0.00 C ATOM 53 C GLY A 5 -3.099 1.567 -5.039 1.00 0.00 C ATOM 54 O GLY A 5 -4.284 1.855 -4.879 1.00 0.00 O ATOM 0 H GLY A 5 -0.664 3.117 -4.706 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.598 3.428 -5.965 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.230 2.018 -6.939 1.00 0.00 H new ATOM 58 N GLU A 6 -2.522 0.529 -4.449 1.00 0.00 N ATOM 59 CA GLU A 6 -3.259 -0.344 -3.571 1.00 0.00 C ATOM 60 C GLU A 6 -3.432 0.314 -2.219 1.00 0.00 C ATOM 61 O GLU A 6 -2.520 0.961 -1.696 1.00 0.00 O ATOM 62 CB GLU A 6 -2.561 -1.689 -3.432 1.00 0.00 C ATOM 63 CG GLU A 6 -2.544 -2.494 -4.720 1.00 0.00 C ATOM 64 CD GLU A 6 -1.746 -3.782 -4.610 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.146 -4.028 -3.543 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.712 -4.547 -5.588 1.00 0.00 O ATOM 0 H GLU A 6 -1.541 0.277 -4.569 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.244 -0.524 -4.003 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.536 -1.526 -3.100 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.058 -2.270 -2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.569 -2.732 -5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.125 -1.881 -5.518 1.00 0.00 H new ATOM 73 N SER A 7 -4.610 0.159 -1.678 1.00 0.00 N ATOM 74 CA SER A 7 -4.946 0.741 -0.395 1.00 0.00 C ATOM 75 C SER A 7 -5.270 -0.343 0.626 1.00 0.00 C ATOM 76 O SER A 7 -6.015 -1.280 0.343 1.00 0.00 O ATOM 77 CB SER A 7 -6.133 1.685 -0.553 1.00 0.00 C ATOM 78 OG SER A 7 -5.942 2.556 -1.656 1.00 0.00 O ATOM 0 H SER A 7 -5.367 -0.372 -2.109 1.00 0.00 H new ATOM 0 HA SER A 7 -4.084 1.302 -0.032 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.046 1.107 -0.694 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.263 2.269 0.358 1.00 0.00 H new ATOM 0 HG SER A 7 -6.716 3.152 -1.740 1.00 0.00 H new ATOM 84 N CYS A 8 -4.718 -0.190 1.815 1.00 0.00 N ATOM 85 CA CYS A 8 -4.937 -1.128 2.906 1.00 0.00 C ATOM 86 C CYS A 8 -6.051 -0.626 3.817 1.00 0.00 C ATOM 87 O CYS A 8 -5.923 -0.617 5.041 1.00 0.00 O ATOM 88 CB CYS A 8 -3.634 -1.323 3.686 1.00 0.00 C ATOM 89 SG CYS A 8 -2.550 0.146 3.670 1.00 0.00 S ATOM 0 H CYS A 8 -4.104 0.588 2.054 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.245 -2.091 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.872 -1.578 4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.091 -2.170 3.266 1.00 0.00 H new ATOM 94 N VAL A 9 -7.144 -0.192 3.199 1.00 0.00 N ATOM 95 CA VAL A 9 -8.288 0.330 3.933 1.00 0.00 C ATOM 96 C VAL A 9 -8.951 -0.769 4.758 1.00 0.00 C ATOM 97 O VAL A 9 -9.326 -0.553 5.914 1.00 0.00 O ATOM 98 CB VAL A 9 -9.330 0.961 2.983 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.460 1.610 3.771 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.669 1.977 2.064 1.00 0.00 C ATOM 0 H VAL A 9 -7.261 -0.192 2.186 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.914 1.105 4.602 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.756 0.166 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.181 2.047 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.955 0.857 4.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.054 2.391 4.414 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.419 2.411 1.402 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.213 2.766 2.662 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.901 1.483 1.468 1.00 0.00 H new ATOM 110 N TRP A 10 -9.091 -1.943 4.158 1.00 0.00 N ATOM 111 CA TRP A 10 -9.702 -3.078 4.824 1.00 0.00 C ATOM 112 C TRP A 10 -8.787 -4.294 4.745 1.00 0.00 C ATOM 113 O TRP A 10 -8.558 -4.981 5.737 1.00 0.00 O ATOM 114 CB TRP A 10 -11.045 -3.408 4.175 1.00 0.00 C ATOM 115 CG TRP A 10 -12.031 -2.279 4.209 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.370 -1.454 3.175 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.794 -1.842 5.339 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.305 -0.537 3.591 1.00 0.00 N ATOM 119 CE2 TRP A 10 -13.581 -0.754 4.916 1.00 0.00 C ATOM 120 CE3 TRP A 10 -12.890 -2.268 6.665 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -14.452 -0.088 5.774 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -13.755 -1.605 7.517 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.526 -0.526 7.068 1.00 0.00 C ATOM 0 H TRP A 10 -8.786 -2.132 3.203 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.861 -2.819 5.871 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.875 -3.697 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.479 -4.271 4.680 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.963 -1.514 2.176 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.725 0.187 3.009 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.300 -3.100 7.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.048 0.745 5.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.837 -1.925 8.545 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.193 -0.029 7.757 1.00 0.00 H new ATOM 134 N ILE A 11 -8.270 -4.547 3.553 1.00 0.00 N ATOM 135 CA ILE A 11 -7.382 -5.674 3.319 1.00 0.00 C ATOM 136 C ILE A 11 -6.005 -5.166 2.880 1.00 0.00 C ATOM 137 O ILE A 11 -5.916 -4.236 2.076 1.00 0.00 O ATOM 138 CB ILE A 11 -7.986 -6.622 2.242 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.150 -7.894 2.076 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.137 -5.909 0.905 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.333 -8.892 3.200 1.00 0.00 C ATOM 0 H ILE A 11 -8.453 -3.980 2.725 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.269 -6.238 4.245 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.976 -6.914 2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.413 -8.371 1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.097 -7.621 2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.561 -6.596 0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.798 -5.051 1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.160 -5.570 0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.710 -9.767 3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.042 -8.433 4.145 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.379 -9.195 3.251 1.00 0.00 H new ATOM 153 N PRO A 12 -4.913 -5.743 3.416 1.00 0.00 N ATOM 154 CA PRO A 12 -3.555 -5.324 3.065 1.00 0.00 C ATOM 155 C PRO A 12 -3.270 -5.512 1.579 1.00 0.00 C ATOM 156 O PRO A 12 -3.816 -6.411 0.937 1.00 0.00 O ATOM 157 CB PRO A 12 -2.648 -6.230 3.897 1.00 0.00 C ATOM 158 CG PRO A 12 -3.521 -6.783 4.973 1.00 0.00 C ATOM 159 CD PRO A 12 -4.912 -6.830 4.407 1.00 0.00 C ATOM 0 HA PRO A 12 -3.399 -4.264 3.266 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.223 -7.027 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.813 -5.670 4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.189 -7.778 5.270 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.485 -6.156 5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.126 -7.794 3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.665 -6.671 5.179 1.00 0.00 H new ATOM 167 N CYS A 13 -2.430 -4.646 1.043 1.00 0.00 N ATOM 168 CA CYS A 13 -2.074 -4.677 -0.364 1.00 0.00 C ATOM 169 C CYS A 13 -1.226 -5.897 -0.711 1.00 0.00 C ATOM 170 O CYS A 13 -0.420 -6.364 0.096 1.00 0.00 O ATOM 171 CB CYS A 13 -1.318 -3.404 -0.704 1.00 0.00 C ATOM 172 SG CYS A 13 -2.018 -1.921 0.081 1.00 0.00 S ATOM 0 H CYS A 13 -1.975 -3.901 1.571 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.990 -4.745 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.278 -3.514 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.317 -3.268 -1.785 1.00 0.00 H new ATOM 177 N ILE A 14 -1.404 -6.395 -1.925 1.00 0.00 N ATOM 178 CA ILE A 14 -0.654 -7.544 -2.404 1.00 0.00 C ATOM 179 C ILE A 14 0.757 -7.109 -2.790 1.00 0.00 C ATOM 180 O ILE A 14 1.735 -7.828 -2.561 1.00 0.00 O ATOM 181 CB ILE A 14 -1.341 -8.217 -3.624 1.00 0.00 C ATOM 182 CG1 ILE A 14 -2.746 -8.725 -3.263 1.00 0.00 C ATOM 183 CG2 ILE A 14 -0.494 -9.367 -4.154 1.00 0.00 C ATOM 184 CD1 ILE A 14 -3.817 -7.652 -3.274 1.00 0.00 C ATOM 0 H ILE A 14 -2.068 -6.017 -2.601 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.616 -8.276 -1.597 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.438 -7.461 -4.403 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.027 -9.510 -3.964 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.713 -9.179 -2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.994 -9.824 -5.008 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.480 -8.989 -4.464 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.361 -10.113 -3.370 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.777 -8.094 -3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.562 -6.876 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.882 -7.213 -4.270 1.00 0.00 H new ATOM 196 N SER A 15 0.851 -5.918 -3.371 1.00 0.00 N ATOM 197 CA SER A 15 2.124 -5.358 -3.803 1.00 0.00 C ATOM 198 C SER A 15 3.019 -5.013 -2.604 1.00 0.00 C ATOM 199 O SER A 15 4.193 -4.668 -2.770 1.00 0.00 O ATOM 200 CB SER A 15 1.878 -4.117 -4.668 1.00 0.00 C ATOM 201 OG SER A 15 3.010 -3.802 -5.461 1.00 0.00 O ATOM 0 H SER A 15 0.049 -5.316 -3.555 1.00 0.00 H new ATOM 0 HA SER A 15 2.646 -6.109 -4.396 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.017 -4.288 -5.314 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.634 -3.269 -4.028 1.00 0.00 H new ATOM 0 HG SER A 15 3.505 -3.065 -5.046 1.00 0.00 H new ATOM 207 N SER A 16 2.473 -5.120 -1.395 1.00 0.00 N ATOM 208 CA SER A 16 3.233 -4.834 -0.184 1.00 0.00 C ATOM 209 C SER A 16 4.456 -5.743 -0.080 1.00 0.00 C ATOM 210 O SER A 16 5.526 -5.311 0.343 1.00 0.00 O ATOM 211 CB SER A 16 2.346 -4.989 1.052 1.00 0.00 C ATOM 212 OG SER A 16 1.296 -4.036 1.041 1.00 0.00 O ATOM 0 H SER A 16 1.507 -5.403 -1.229 1.00 0.00 H new ATOM 0 HA SER A 16 3.580 -3.802 -0.237 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.929 -5.996 1.082 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.946 -4.865 1.954 1.00 0.00 H new ATOM 0 HG SER A 16 1.594 -3.227 0.575 1.00 0.00 H new ATOM 218 N ALA A 17 4.293 -6.997 -0.489 1.00 0.00 N ATOM 219 CA ALA A 17 5.385 -7.965 -0.457 1.00 0.00 C ATOM 220 C ALA A 17 6.501 -7.566 -1.418 1.00 0.00 C ATOM 221 O ALA A 17 7.660 -7.933 -1.235 1.00 0.00 O ATOM 222 CB ALA A 17 4.866 -9.356 -0.791 1.00 0.00 C ATOM 0 H ALA A 17 3.413 -7.368 -0.847 1.00 0.00 H new ATOM 0 HA ALA A 17 5.799 -7.977 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.691 -10.068 -0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.110 -9.647 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.425 -9.350 -1.788 1.00 0.00 H new ATOM 228 N ILE A 18 6.132 -6.810 -2.440 1.00 0.00 N ATOM 229 CA ILE A 18 7.077 -6.343 -3.446 1.00 0.00 C ATOM 230 C ILE A 18 7.920 -5.191 -2.899 1.00 0.00 C ATOM 231 O ILE A 18 9.049 -4.954 -3.342 1.00 0.00 O ATOM 232 CB ILE A 18 6.349 -5.917 -4.753 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.791 -7.140 -5.497 1.00 0.00 C ATOM 234 CG2 ILE A 18 7.268 -5.128 -5.676 1.00 0.00 C ATOM 235 CD1 ILE A 18 4.552 -7.746 -4.869 1.00 0.00 C ATOM 0 H ILE A 18 5.172 -6.503 -2.597 1.00 0.00 H new ATOM 0 HA ILE A 18 7.740 -7.173 -3.690 1.00 0.00 H new ATOM 0 HB ILE A 18 5.521 -5.272 -4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.559 -6.851 -6.522 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.567 -7.903 -5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.724 -4.848 -6.578 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.611 -4.228 -5.165 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.127 -5.742 -5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.227 -8.603 -5.459 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.780 -8.070 -3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.756 -7.001 -4.842 1.00 0.00 H new ATOM 247 N GLY A 19 7.373 -4.482 -1.926 1.00 0.00 N ATOM 248 CA GLY A 19 8.091 -3.373 -1.327 1.00 0.00 C ATOM 249 C GLY A 19 7.170 -2.307 -0.771 1.00 0.00 C ATOM 250 O GLY A 19 7.597 -1.452 0.005 1.00 0.00 O ATOM 0 H GLY A 19 6.445 -4.652 -1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.728 -3.749 -0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.747 -2.926 -2.074 1.00 0.00 H new ATOM 254 N CYS A 20 5.912 -2.339 -1.185 1.00 0.00 N ATOM 255 CA CYS A 20 4.939 -1.353 -0.732 1.00 0.00 C ATOM 256 C CYS A 20 4.661 -1.488 0.757 1.00 0.00 C ATOM 257 O CYS A 20 4.529 -2.588 1.286 1.00 0.00 O ATOM 258 CB CYS A 20 3.638 -1.495 -1.509 1.00 0.00 C ATOM 259 SG CYS A 20 3.849 -1.422 -3.314 1.00 0.00 S ATOM 0 H CYS A 20 5.541 -3.035 -1.832 1.00 0.00 H new ATOM 0 HA CYS A 20 5.364 -0.366 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.170 -2.443 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.953 -0.705 -1.200 1.00 0.00 H new ATOM 264 N SER A 21 4.556 -0.360 1.424 1.00 0.00 N ATOM 265 CA SER A 21 4.277 -0.340 2.846 1.00 0.00 C ATOM 266 C SER A 21 3.002 0.446 3.118 1.00 0.00 C ATOM 267 O SER A 21 2.792 1.519 2.546 1.00 0.00 O ATOM 268 CB SER A 21 5.465 0.251 3.610 1.00 0.00 C ATOM 269 OG SER A 21 6.009 1.371 2.927 1.00 0.00 O ATOM 0 H SER A 21 4.660 0.563 1.002 1.00 0.00 H new ATOM 0 HA SER A 21 4.127 -1.362 3.195 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.146 0.550 4.608 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.235 -0.510 3.736 1.00 0.00 H new ATOM 0 HG SER A 21 6.968 1.437 3.118 1.00 0.00 H new ATOM 275 N CYS A 22 2.151 -0.105 3.971 1.00 0.00 N ATOM 276 CA CYS A 22 0.883 0.525 4.313 1.00 0.00 C ATOM 277 C CYS A 22 1.108 1.826 5.078 1.00 0.00 C ATOM 278 O CYS A 22 1.761 1.840 6.123 1.00 0.00 O ATOM 279 CB CYS A 22 0.029 -0.438 5.148 1.00 0.00 C ATOM 280 SG CYS A 22 -1.659 0.155 5.492 1.00 0.00 S ATOM 0 H CYS A 22 2.317 -0.994 4.443 1.00 0.00 H new ATOM 0 HA CYS A 22 0.357 0.762 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.034 -1.393 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.535 -0.625 6.095 1.00 0.00 H new ATOM 285 N LYS A 23 0.565 2.915 4.550 1.00 0.00 N ATOM 286 CA LYS A 23 0.691 4.229 5.171 1.00 0.00 C ATOM 287 C LYS A 23 -0.648 4.944 5.086 1.00 0.00 C ATOM 288 O LYS A 23 -1.107 5.263 3.992 1.00 0.00 O ATOM 289 CB LYS A 23 1.760 5.072 4.465 1.00 0.00 C ATOM 290 CG LYS A 23 3.095 4.369 4.293 1.00 0.00 C ATOM 291 CD LYS A 23 4.107 5.264 3.597 1.00 0.00 C ATOM 292 CE LYS A 23 5.368 4.499 3.229 1.00 0.00 C ATOM 293 NZ LYS A 23 5.914 3.729 4.380 1.00 0.00 N ATOM 0 H LYS A 23 0.027 2.914 3.683 1.00 0.00 H new ATOM 0 HA LYS A 23 0.989 4.097 6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.387 5.364 3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.916 5.990 5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.480 4.072 5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.955 3.456 3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.661 5.687 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.364 6.099 4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.150 3.816 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.124 5.198 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.896 4.020 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.339 3.915 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.888 2.713 4.161 1.00 0.00 H new ATOM 307 N SER A 24 -1.275 5.180 6.235 1.00 0.00 N ATOM 308 CA SER A 24 -2.574 5.844 6.286 1.00 0.00 C ATOM 309 C SER A 24 -3.592 5.086 5.430 1.00 0.00 C ATOM 310 O SER A 24 -4.420 5.680 4.742 1.00 0.00 O ATOM 311 CB SER A 24 -2.437 7.291 5.817 1.00 0.00 C ATOM 312 OG SER A 24 -1.494 7.993 6.612 1.00 0.00 O ATOM 0 H SER A 24 -0.902 4.920 7.148 1.00 0.00 H new ATOM 0 HA SER A 24 -2.933 5.847 7.315 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.125 7.311 4.773 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.406 7.788 5.870 1.00 0.00 H new ATOM 0 HG SER A 24 -1.421 8.917 6.293 1.00 0.00 H new ATOM 318 N LYS A 25 -3.492 3.757 5.488 1.00 0.00 N ATOM 319 CA LYS A 25 -4.357 2.846 4.738 1.00 0.00 C ATOM 320 C LYS A 25 -4.101 2.916 3.233 1.00 0.00 C ATOM 321 O LYS A 25 -4.922 2.472 2.431 1.00 0.00 O ATOM 322 CB LYS A 25 -5.836 3.078 5.060 1.00 0.00 C ATOM 323 CG LYS A 25 -6.209 2.649 6.469 1.00 0.00 C ATOM 324 CD LYS A 25 -7.704 2.426 6.613 1.00 0.00 C ATOM 325 CE LYS A 25 -8.038 1.757 7.936 1.00 0.00 C ATOM 326 NZ LYS A 25 -9.432 1.234 7.958 1.00 0.00 N ATOM 0 H LYS A 25 -2.800 3.278 6.064 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.102 1.836 5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.068 4.135 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.449 2.530 4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.678 1.731 6.722 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.885 3.410 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.224 3.381 6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.063 1.808 5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.341 0.939 8.115 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.906 2.472 8.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.620 0.785 8.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.099 2.018 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.552 0.533 7.200 1.00 0.00 H new ATOM 340 N VAL A 26 -2.933 3.422 2.862 1.00 0.00 N ATOM 341 CA VAL A 26 -2.527 3.502 1.467 1.00 0.00 C ATOM 342 C VAL A 26 -1.109 2.959 1.347 1.00 0.00 C ATOM 343 O VAL A 26 -0.219 3.378 2.075 1.00 0.00 O ATOM 344 CB VAL A 26 -2.550 4.947 0.918 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.311 4.951 -0.586 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.855 5.650 1.250 1.00 0.00 C ATOM 0 H VAL A 26 -2.243 3.787 3.518 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.238 2.918 0.882 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.744 5.497 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.331 5.977 -0.955 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.339 4.507 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.092 4.373 -1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.835 6.663 0.848 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.687 5.101 0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.981 5.691 2.332 1.00 0.00 H new ATOM 356 N CYS A 27 -0.896 2.017 0.458 1.00 0.00 N ATOM 357 CA CYS A 27 0.424 1.430 0.293 1.00 0.00 C ATOM 358 C CYS A 27 1.298 2.257 -0.645 1.00 0.00 C ATOM 359 O CYS A 27 0.939 2.504 -1.796 1.00 0.00 O ATOM 360 CB CYS A 27 0.295 -0.008 -0.202 1.00 0.00 C ATOM 361 SG CYS A 27 -0.427 -1.122 1.041 1.00 0.00 S ATOM 0 H CYS A 27 -1.612 1.639 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 27 0.918 1.426 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.323 -0.024 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.280 -0.379 -0.487 1.00 0.00 H new ATOM 366 N TYR A 28 2.454 2.675 -0.137 1.00 0.00 N ATOM 367 CA TYR A 28 3.404 3.463 -0.900 1.00 0.00 C ATOM 368 C TYR A 28 4.694 2.681 -1.081 1.00 0.00 C ATOM 369 O TYR A 28 5.073 1.885 -0.217 1.00 0.00 O ATOM 370 CB TYR A 28 3.760 4.767 -0.187 1.00 0.00 C ATOM 371 CG TYR A 28 2.626 5.751 0.020 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.500 5.430 0.759 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.712 7.025 -0.506 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.492 6.352 0.965 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.709 7.955 -0.311 1.00 0.00 C ATOM 376 CZ TYR A 28 0.601 7.613 0.428 1.00 0.00 C ATOM 377 OH TYR A 28 -0.401 8.533 0.629 1.00 0.00 O ATOM 0 H TYR A 28 2.754 2.474 0.817 1.00 0.00 H new ATOM 0 HA TYR A 28 2.935 3.687 -1.858 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.181 4.520 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.545 5.265 -0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.408 4.441 1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.583 7.300 -1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.378 6.083 1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.795 8.944 -0.736 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.167 9.374 0.184 1.00 0.00 H new ATOM 387 N ARG A 29 5.380 2.947 -2.170 1.00 0.00 N ATOM 388 CA ARG A 29 6.654 2.316 -2.453 1.00 0.00 C ATOM 389 C ARG A 29 7.609 3.388 -2.937 1.00 0.00 C ATOM 390 O ARG A 29 7.324 4.080 -3.913 1.00 0.00 O ATOM 391 CB ARG A 29 6.512 1.218 -3.504 1.00 0.00 C ATOM 392 CG ARG A 29 7.685 0.262 -3.539 1.00 0.00 C ATOM 393 CD ARG A 29 7.494 -0.804 -4.604 1.00 0.00 C ATOM 394 NE ARG A 29 8.436 -1.915 -4.453 1.00 0.00 N ATOM 395 CZ ARG A 29 9.755 -1.830 -4.648 1.00 0.00 C ATOM 396 NH1 ARG A 29 10.308 -0.685 -5.040 1.00 0.00 N ATOM 397 NH2 ARG A 29 10.519 -2.899 -4.449 1.00 0.00 N ATOM 0 H ARG A 29 5.073 3.606 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 29 7.035 1.844 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.600 0.654 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.399 1.678 -4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.603 0.816 -3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.801 -0.211 -2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.474 -1.186 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.619 -0.356 -5.590 1.00 0.00 H new ATOM 0 HE ARG A 29 8.057 -2.821 -4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.724 0.137 -5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.316 -0.629 -5.186 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.098 -3.778 -4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.527 -2.840 -4.596 1.00 0.00 H new ATOM 411 N ASN A 30 8.716 3.549 -2.225 1.00 0.00 N ATOM 412 CA ASN A 30 9.709 4.571 -2.551 1.00 0.00 C ATOM 413 C ASN A 30 9.084 5.964 -2.469 1.00 0.00 C ATOM 414 O ASN A 30 9.532 6.897 -3.130 1.00 0.00 O ATOM 415 CB ASN A 30 10.313 4.347 -3.947 1.00 0.00 C ATOM 416 CG ASN A 30 11.203 3.120 -4.020 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.747 1.989 -3.844 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.484 3.335 -4.288 1.00 0.00 N ATOM 0 H ASN A 30 8.953 2.982 -1.411 1.00 0.00 H new ATOM 0 HA ASN A 30 10.514 4.494 -1.820 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.507 4.247 -4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.892 5.226 -4.231 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.130 2.549 -4.355 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.823 4.287 -4.427 1.00 0.00 H new