USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 Single : A 5 ASN : amide:sc= -0.259 K(o=-0.26,f=-3.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0981 USER MOD Single : A 13 GLN : amide:sc= -3.52 K(o=-3.5,f=-7.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 175:sc= 0 (180deg=-0.0245) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.34 X(o=-0.34,f=-0.011) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.983 0.700 6.982 1.00 1.00 N ATOM 24 CA GLU A 3 0.922 -0.033 6.333 1.00 1.00 C ATOM 25 C GLU A 3 -0.296 0.808 6.503 1.00 1.00 C ATOM 26 O GLU A 3 -0.345 1.626 7.430 1.00 1.00 O ATOM 27 CB GLU A 3 0.729 -1.406 6.987 1.00 1.00 C ATOM 28 CG GLU A 3 0.695 -1.351 8.509 1.00 1.00 C ATOM 29 CD GLU A 3 1.061 -2.674 9.158 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.207 -3.678 8.427 1.00 1.00 O ATOM 31 OE2 GLU A 3 1.202 -2.706 10.399 1.00 1.00 O ATOM 0 HA GLU A 3 1.143 -0.220 5.282 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.201 -1.845 6.626 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.537 -2.067 6.673 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.384 -0.580 8.855 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.303 -1.057 8.834 1.00 1.00 H new ATOM 38 N ILE A 4 -1.260 0.645 5.666 1.00 1.00 N ATOM 39 CA ILE A 4 -2.473 1.388 5.844 1.00 1.00 C ATOM 40 C ILE A 4 -3.622 0.443 5.603 1.00 1.00 C ATOM 41 O ILE A 4 -3.493 -0.444 4.752 1.00 1.00 O ATOM 42 CB ILE A 4 -2.581 2.617 4.897 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.763 2.417 3.593 1.00 1.00 C ATOM 44 CG2 ILE A 4 -2.138 3.880 5.623 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.263 2.483 3.792 1.00 1.00 C ATOM 0 H ILE A 4 -1.242 0.017 4.862 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.489 1.791 6.857 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.627 2.723 4.608 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.020 1.450 3.160 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.057 3.178 2.871 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.218 4.734 4.950 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.775 4.042 6.492 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -1.103 3.769 5.947 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.238 2.334 2.835 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.008 3.459 4.195 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.046 1.704 4.489 1.00 1.00 H new ATOM 57 N ASN A 5 -4.744 0.589 6.310 1.00 1.00 N ATOM 58 CA ASN A 5 -5.813 -0.346 6.051 1.00 1.00 C ATOM 59 C ASN A 5 -6.545 0.117 4.813 1.00 1.00 C ATOM 60 O ASN A 5 -7.265 1.116 4.817 1.00 1.00 O ATOM 61 CB ASN A 5 -6.769 -0.414 7.249 1.00 1.00 C ATOM 62 CG ASN A 5 -7.835 -1.483 7.093 1.00 1.00 C ATOM 63 OD1 ASN A 5 -7.980 -2.081 6.027 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.589 -1.727 8.160 1.00 1.00 N ATOM 0 H ASN A 5 -4.922 1.300 7.019 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.409 -1.347 5.896 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.195 -0.610 8.155 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.250 0.555 7.379 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.323 -2.434 8.115 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.434 -1.207 9.024 1.00 1.00 H new ATOM 71 N VAL A 6 -6.339 -0.643 3.751 1.00 1.00 N ATOM 72 CA VAL A 6 -6.957 -0.390 2.475 1.00 1.00 C ATOM 73 C VAL A 6 -7.330 -1.727 1.843 1.00 1.00 C ATOM 74 O VAL A 6 -6.610 -2.712 2.021 1.00 1.00 O ATOM 75 CB VAL A 6 -6.051 0.514 1.549 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.120 0.122 0.071 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.462 1.970 1.711 1.00 1.00 C ATOM 0 H VAL A 6 -5.730 -1.461 3.758 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.870 0.188 2.613 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.019 0.365 1.866 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.476 0.781 -0.511 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -5.787 -0.909 -0.048 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.147 0.214 -0.282 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.839 2.597 1.073 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.507 2.087 1.425 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.335 2.270 2.751 1.00 1.00 H new ATOM 87 N LYS A 7 -8.436 -1.779 1.119 1.00 1.00 N ATOM 88 CA LYS A 7 -8.813 -3.019 0.464 1.00 1.00 C ATOM 89 C LYS A 7 -7.970 -3.152 -0.796 1.00 1.00 C ATOM 90 O LYS A 7 -8.107 -2.363 -1.730 1.00 1.00 O ATOM 91 CB LYS A 7 -10.310 -3.028 0.122 1.00 1.00 C ATOM 92 CG LYS A 7 -11.220 -2.950 1.342 1.00 1.00 C ATOM 93 CD LYS A 7 -11.731 -4.329 1.765 1.00 1.00 C ATOM 94 CE LYS A 7 -13.187 -4.532 1.371 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.892 -5.462 2.298 1.00 1.00 N ATOM 0 H LYS A 7 -9.074 -0.997 0.972 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.634 -3.863 1.130 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.528 -2.187 -0.536 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.541 -3.937 -0.434 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -10.677 -2.495 2.170 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -12.068 -2.301 1.121 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.117 -5.102 1.303 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -11.626 -4.441 2.844 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -13.698 -3.569 1.365 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -13.236 -4.926 0.356 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.880 -5.572 1.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -13.420 -6.389 2.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -13.868 -5.075 3.263 1.00 1.00 H new ATOM 109 N CYS A 8 -7.098 -4.161 -0.825 1.00 1.00 N ATOM 110 CA CYS A 8 -6.211 -4.357 -1.967 1.00 1.00 C ATOM 111 C CYS A 8 -6.341 -5.754 -2.539 1.00 1.00 C ATOM 112 O CYS A 8 -6.758 -6.701 -1.872 1.00 1.00 O ATOM 113 CB CYS A 8 -4.715 -4.095 -1.595 1.00 1.00 C ATOM 114 SG CYS A 8 -3.809 -5.488 -0.819 1.00 1.00 S ATOM 0 H CYS A 8 -6.989 -4.847 -0.078 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.519 -3.631 -2.720 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.184 -3.805 -2.502 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.676 -3.243 -0.917 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.586 -5.125 -0.570 1.00 1.00 H new ATOM 119 N SER A 9 -5.974 -5.838 -3.793 1.00 1.00 N ATOM 120 CA SER A 9 -5.963 -7.068 -4.532 1.00 1.00 C ATOM 121 C SER A 9 -4.776 -6.968 -5.467 1.00 1.00 C ATOM 122 O SER A 9 -4.716 -6.051 -6.285 1.00 1.00 O ATOM 123 CB SER A 9 -7.279 -7.180 -5.289 1.00 1.00 C ATOM 124 OG SER A 9 -7.935 -8.407 -5.011 1.00 1.00 O ATOM 0 H SER A 9 -5.668 -5.032 -4.338 1.00 1.00 H new ATOM 0 HA SER A 9 -5.871 -7.955 -3.906 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.929 -6.349 -5.016 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.092 -7.100 -6.360 1.00 1.00 H new ATOM 0 HG SER A 9 -8.777 -8.448 -5.510 1.00 1.00 H new ATOM 130 N GLY A 10 -3.870 -7.924 -5.412 1.00 1.00 N ATOM 131 CA GLY A 10 -2.680 -7.804 -6.224 1.00 1.00 C ATOM 132 C GLY A 10 -1.828 -6.638 -5.739 1.00 1.00 C ATOM 133 O GLY A 10 -2.304 -5.805 -4.969 1.00 1.00 O ATOM 0 H GLY A 10 -3.930 -8.763 -4.835 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.104 -8.729 -6.178 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.957 -7.653 -7.267 1.00 1.00 H new ATOM 137 N SER A 11 -0.579 -6.571 -6.175 1.00 1.00 N ATOM 138 CA SER A 11 0.321 -5.493 -5.750 1.00 1.00 C ATOM 139 C SER A 11 -0.111 -4.110 -6.276 1.00 1.00 C ATOM 140 O SER A 11 -0.176 -3.138 -5.515 1.00 1.00 O ATOM 141 CB SER A 11 1.760 -5.795 -6.192 1.00 1.00 C ATOM 142 OG SER A 11 1.878 -7.110 -6.711 1.00 1.00 O ATOM 0 H SER A 11 -0.161 -7.243 -6.819 1.00 1.00 H new ATOM 0 HA SER A 11 0.269 -5.452 -4.662 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.068 -5.074 -6.950 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.435 -5.675 -5.345 1.00 1.00 H new ATOM 0 HG SER A 11 2.805 -7.271 -6.985 1.00 1.00 H new ATOM 148 N PRO A 12 -0.415 -3.998 -7.582 1.00 1.00 N ATOM 149 CA PRO A 12 -0.801 -2.722 -8.202 1.00 1.00 C ATOM 150 C PRO A 12 -1.970 -2.019 -7.516 1.00 1.00 C ATOM 151 O PRO A 12 -2.030 -0.789 -7.494 1.00 1.00 O ATOM 152 CB PRO A 12 -1.209 -3.131 -9.610 1.00 1.00 C ATOM 153 CG PRO A 12 -0.381 -4.337 -9.872 1.00 1.00 C ATOM 154 CD PRO A 12 -0.372 -5.086 -8.571 1.00 1.00 C ATOM 0 HA PRO A 12 0.017 -2.004 -8.145 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.274 -3.354 -9.671 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -1.007 -2.340 -10.333 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.805 -4.942 -10.674 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.629 -4.065 -10.179 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.230 -5.753 -8.480 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.522 -5.700 -8.461 1.00 1.00 H new ATOM 162 N GLN A 13 -2.905 -2.787 -6.968 1.00 1.00 N ATOM 163 CA GLN A 13 -4.058 -2.193 -6.296 1.00 1.00 C ATOM 164 C GLN A 13 -3.619 -1.342 -5.114 1.00 1.00 C ATOM 165 O GLN A 13 -4.241 -0.327 -4.822 1.00 1.00 O ATOM 166 CB GLN A 13 -5.032 -3.263 -5.831 1.00 1.00 C ATOM 167 CG GLN A 13 -6.009 -3.726 -6.909 1.00 1.00 C ATOM 168 CD GLN A 13 -5.327 -4.118 -8.209 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.624 -3.316 -8.824 1.00 1.00 O ATOM 170 NE2 GLN A 13 -5.542 -5.357 -8.640 1.00 1.00 N ATOM 0 H GLN A 13 -2.890 -3.807 -6.974 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.565 -1.554 -7.019 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.467 -4.124 -5.474 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.599 -2.880 -4.982 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.577 -4.577 -6.534 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.725 -2.928 -7.108 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.132 -5.990 -8.099 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -5.117 -5.675 -9.511 1.00 1.00 H new ATOM 179 N CYS A 14 -2.568 -1.780 -4.413 1.00 1.00 N ATOM 180 CA CYS A 14 -2.032 -1.013 -3.287 1.00 1.00 C ATOM 181 C CYS A 14 -1.142 0.122 -3.813 1.00 1.00 C ATOM 182 O CYS A 14 -0.866 1.095 -3.107 1.00 1.00 O ATOM 183 CB CYS A 14 -1.251 -1.910 -2.314 1.00 1.00 C ATOM 184 SG CYS A 14 -0.917 -1.147 -0.681 1.00 1.00 S ATOM 0 H CYS A 14 -2.077 -2.653 -4.604 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.868 -0.586 -2.733 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.810 -2.833 -2.162 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.302 -2.184 -2.774 1.00 1.00 H new ATOM 189 N LEU A 15 -0.678 -0.010 -5.057 1.00 1.00 N ATOM 190 CA LEU A 15 0.123 1.037 -5.673 1.00 1.00 C ATOM 191 C LEU A 15 -0.704 2.323 -5.795 1.00 1.00 C ATOM 192 O LEU A 15 -0.166 3.426 -5.707 1.00 1.00 O ATOM 193 CB LEU A 15 0.622 0.590 -7.057 1.00 1.00 C ATOM 194 CG LEU A 15 2.134 0.381 -7.172 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.513 -0.020 -8.589 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.876 1.642 -6.758 1.00 1.00 C ATOM 0 H LEU A 15 -0.843 -0.824 -5.649 1.00 1.00 H new ATOM 0 HA LEU A 15 0.990 1.232 -5.042 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.122 -0.342 -7.322 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.318 1.335 -7.792 1.00 1.00 H new ATOM 0 HG LEU A 15 2.422 -0.427 -6.500 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.592 -0.164 -8.650 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.007 -0.949 -8.852 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.212 0.765 -9.282 1.00 1.00 H new ATOM 0 HD21 LEU A 15 3.950 1.477 -6.845 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.581 2.467 -7.407 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.629 1.887 -5.725 1.00 1.00 H new ATOM 208 N LYS A 16 -2.019 2.169 -6.001 1.00 1.00 N ATOM 209 CA LYS A 16 -2.907 3.324 -6.145 1.00 1.00 C ATOM 210 C LYS A 16 -3.048 4.121 -4.845 1.00 1.00 C ATOM 211 O LYS A 16 -2.834 5.334 -4.846 1.00 1.00 O ATOM 212 CB LYS A 16 -4.288 2.889 -6.654 1.00 1.00 C ATOM 213 CG LYS A 16 -4.827 3.775 -7.777 1.00 1.00 C ATOM 214 CD LYS A 16 -6.035 3.151 -8.462 1.00 1.00 C ATOM 215 CE LYS A 16 -6.560 4.040 -9.581 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.733 3.435 -10.273 1.00 1.00 N ATOM 0 H LYS A 16 -2.485 1.264 -6.071 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.447 3.983 -6.881 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.229 1.860 -7.009 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.993 2.899 -5.823 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -5.102 4.748 -7.371 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.041 3.947 -8.513 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.762 2.177 -8.867 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.824 2.982 -7.729 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.842 5.010 -9.171 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.765 4.219 -10.305 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.058 4.073 -11.027 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.459 2.521 -10.687 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.502 3.288 -9.588 1.00 1.00 H new ATOM 230 N PRO A 17 -3.408 3.480 -3.711 1.00 1.00 N ATOM 231 CA PRO A 17 -3.521 4.198 -2.434 1.00 1.00 C ATOM 232 C PRO A 17 -2.206 4.903 -2.061 1.00 1.00 C ATOM 233 O PRO A 17 -2.201 6.047 -1.577 1.00 1.00 O ATOM 234 CB PRO A 17 -3.870 3.088 -1.412 1.00 1.00 C ATOM 235 CG PRO A 17 -3.611 1.795 -2.119 1.00 1.00 C ATOM 236 CD PRO A 17 -3.794 2.060 -3.583 1.00 1.00 C ATOM 0 HA PRO A 17 -4.270 4.989 -2.469 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.257 3.174 -0.515 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.910 3.160 -1.095 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.602 1.437 -1.914 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.299 1.022 -1.777 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.163 1.413 -4.193 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.823 1.891 -3.899 1.00 1.00 H new ATOM 244 N CYS A 18 -1.082 4.245 -2.342 1.00 1.00 N ATOM 245 CA CYS A 18 0.224 4.818 -2.021 1.00 1.00 C ATOM 246 C CYS A 18 0.590 5.962 -2.974 1.00 1.00 C ATOM 247 O CYS A 18 1.369 6.843 -2.614 1.00 1.00 O ATOM 248 CB CYS A 18 1.311 3.736 -2.036 1.00 1.00 C ATOM 249 SG CYS A 18 2.495 3.842 -0.644 1.00 1.00 S ATOM 0 H CYS A 18 -1.048 3.327 -2.785 1.00 1.00 H new ATOM 0 HA CYS A 18 0.160 5.233 -1.015 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.833 2.757 -2.018 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.863 3.804 -2.974 1.00 1.00 H new ATOM 254 N LYS A 19 0.028 5.955 -4.187 1.00 1.00 N ATOM 255 CA LYS A 19 0.315 7.018 -5.153 1.00 1.00 C ATOM 256 C LYS A 19 -0.171 8.361 -4.623 1.00 1.00 C ATOM 257 O LYS A 19 0.547 9.360 -4.676 1.00 1.00 O ATOM 258 CB LYS A 19 -0.339 6.736 -6.510 1.00 1.00 C ATOM 259 CG LYS A 19 -0.007 7.785 -7.566 1.00 1.00 C ATOM 260 CD LYS A 19 -0.853 7.618 -8.819 1.00 1.00 C ATOM 261 CE LYS A 19 -0.446 8.608 -9.903 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.539 8.840 -10.891 1.00 1.00 N ATOM 0 H LYS A 19 -0.617 5.238 -4.519 1.00 1.00 H new ATOM 0 HA LYS A 19 1.395 7.050 -5.293 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.016 5.757 -6.865 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.420 6.688 -6.382 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.166 8.780 -7.151 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.048 7.714 -7.829 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.749 6.601 -9.196 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.905 7.760 -8.571 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.168 9.556 -9.442 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.437 8.234 -10.421 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.219 9.520 -11.610 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -1.788 7.941 -11.351 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.374 9.221 -10.402 1.00 1.00 H new ATOM 276 N ASP A 20 -1.400 8.377 -4.117 1.00 1.00 N ATOM 277 CA ASP A 20 -1.981 9.593 -3.568 1.00 1.00 C ATOM 278 C ASP A 20 -1.340 9.947 -2.228 1.00 1.00 C ATOM 279 O ASP A 20 -1.402 11.097 -1.792 1.00 1.00 O ATOM 280 CB ASP A 20 -3.496 9.445 -3.407 1.00 1.00 C ATOM 281 CG ASP A 20 -4.234 10.751 -3.644 1.00 1.00 C ATOM 282 OD1 ASP A 20 -5.342 10.712 -4.221 1.00 1.00 O ATOM 283 OD2 ASP A 20 -3.705 11.813 -3.254 1.00 1.00 O ATOM 0 H ASP A 20 -2.011 7.561 -4.077 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.783 10.404 -4.269 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.861 8.693 -4.106 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.718 9.082 -2.403 1.00 1.00 H new ATOM 288 N ALA A 21 -0.717 8.959 -1.570 1.00 1.00 N ATOM 289 CA ALA A 21 -0.065 9.213 -0.286 1.00 1.00 C ATOM 290 C ALA A 21 1.296 9.912 -0.447 1.00 1.00 C ATOM 291 O ALA A 21 1.905 10.317 0.545 1.00 1.00 O ATOM 292 CB ALA A 21 0.103 7.909 0.478 1.00 1.00 C ATOM 0 H ALA A 21 -0.653 7.996 -1.901 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.709 9.889 0.277 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.589 8.107 1.433 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.875 7.462 0.655 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.716 7.222 -0.106 1.00 1.00 H new ATOM 298 N GLY A 22 1.771 10.062 -1.686 1.00 1.00 N ATOM 299 CA GLY A 22 3.034 10.753 -1.921 1.00 1.00 C ATOM 300 C GLY A 22 4.277 9.953 -1.551 1.00 1.00 C ATOM 301 O GLY A 22 5.355 10.528 -1.398 1.00 1.00 O ATOM 0 H GLY A 22 1.307 9.719 -2.527 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.093 11.024 -2.975 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.035 11.683 -1.353 1.00 1.00 H new ATOM 305 N MET A 23 4.143 8.637 -1.406 1.00 1.00 N ATOM 306 CA MET A 23 5.287 7.789 -1.056 1.00 1.00 C ATOM 307 C MET A 23 5.662 6.858 -2.213 1.00 1.00 C ATOM 308 O MET A 23 5.045 6.905 -3.277 1.00 1.00 O ATOM 309 CB MET A 23 4.978 6.976 0.202 1.00 1.00 C ATOM 310 CG MET A 23 5.442 7.646 1.485 1.00 1.00 C ATOM 311 SD MET A 23 4.426 9.066 1.936 1.00 1.00 S ATOM 312 CE MET A 23 5.659 10.365 1.978 1.00 1.00 C ATOM 0 H MET A 23 3.263 8.135 -1.524 1.00 1.00 H new ATOM 0 HA MET A 23 6.140 8.438 -0.858 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.903 6.804 0.259 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.453 5.999 0.119 1.00 1.00 H new ATOM 0 HG2 MET A 23 5.424 6.919 2.297 1.00 1.00 H new ATOM 0 HG3 MET A 23 6.477 7.967 1.368 1.00 1.00 H new ATOM 0 HE1 MET A 23 5.172 11.324 2.156 1.00 1.00 H new ATOM 0 HE2 MET A 23 6.371 10.165 2.779 1.00 1.00 H new ATOM 0 HE3 MET A 23 6.186 10.397 1.024 1.00 1.00 H new ATOM 322 N ARG A 24 6.678 6.016 -2.004 1.00 1.00 N ATOM 323 CA ARG A 24 7.124 5.084 -3.043 1.00 1.00 C ATOM 324 C ARG A 24 7.155 3.635 -2.531 1.00 1.00 C ATOM 325 O ARG A 24 7.356 3.389 -1.343 1.00 1.00 O ATOM 326 CB ARG A 24 8.522 5.478 -3.545 1.00 1.00 C ATOM 327 CG ARG A 24 8.597 6.875 -4.150 1.00 1.00 C ATOM 328 CD ARG A 24 9.957 7.130 -4.794 1.00 1.00 C ATOM 329 NE ARG A 24 10.153 8.541 -5.141 1.00 1.00 N ATOM 330 CZ ARG A 24 11.317 9.056 -5.550 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.392 8.285 -5.675 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.403 10.349 -5.838 1.00 1.00 N ATOM 0 H ARG A 24 7.204 5.960 -1.132 1.00 1.00 H new ATOM 0 HA ARG A 24 6.408 5.142 -3.862 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.225 5.416 -2.714 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.846 4.753 -4.292 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.811 6.993 -4.896 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.414 7.619 -3.375 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.745 6.813 -4.111 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.051 6.521 -5.693 1.00 1.00 H new ATOM 0 HE ARG A 24 9.352 9.168 -5.066 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.334 7.290 -5.458 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.275 8.688 -5.988 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.582 10.947 -5.747 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.290 10.744 -6.150 1.00 1.00 H new ATOM 346 N PHE A 25 6.969 2.685 -3.456 1.00 1.00 N ATOM 347 CA PHE A 25 6.985 1.246 -3.141 1.00 1.00 C ATOM 348 C PHE A 25 5.958 0.865 -2.063 1.00 1.00 C ATOM 349 O PHE A 25 5.567 1.690 -1.234 1.00 1.00 O ATOM 350 CB PHE A 25 8.388 0.815 -2.700 1.00 1.00 C ATOM 351 CG PHE A 25 9.482 1.214 -3.658 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.052 2.477 -3.597 1.00 1.00 C ATOM 353 CD2 PHE A 25 9.945 0.323 -4.615 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.059 2.844 -4.471 1.00 1.00 C ATOM 355 CE2 PHE A 25 10.952 0.685 -5.493 1.00 1.00 C ATOM 356 CZ PHE A 25 11.509 1.946 -5.420 1.00 1.00 C ATOM 0 H PHE A 25 6.803 2.889 -4.442 1.00 1.00 H new ATOM 0 HA PHE A 25 6.707 0.719 -4.054 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.599 1.248 -1.722 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.403 -0.268 -2.579 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.705 3.183 -2.857 1.00 1.00 H new ATOM 0 HD2 PHE A 25 9.514 -0.666 -4.676 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.493 3.831 -4.412 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.302 -0.018 -6.234 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.295 2.230 -6.104 1.00 1.00 H new ATOM 460 N LYS A 32 -5.115 -5.662 4.416 1.00 1.00 N ATOM 461 CA LYS A 32 -4.343 -4.446 4.717 1.00 1.00 C ATOM 462 C LYS A 32 -3.353 -4.091 3.595 1.00 1.00 C ATOM 463 O LYS A 32 -3.015 -4.934 2.765 1.00 1.00 O ATOM 464 CB LYS A 32 -3.604 -4.604 6.049 1.00 1.00 C ATOM 465 CG LYS A 32 -4.433 -4.187 7.256 1.00 1.00 C ATOM 466 CD LYS A 32 -4.232 -5.132 8.433 1.00 1.00 C ATOM 467 CE LYS A 32 -5.468 -5.191 9.319 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.500 -6.429 10.147 1.00 1.00 N ATOM 0 HA LYS A 32 -5.053 -3.622 4.793 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.303 -5.645 6.167 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.691 -4.009 6.022 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.160 -3.174 7.552 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.488 -4.166 6.983 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.000 -6.131 8.063 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.376 -4.804 9.022 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.489 -4.318 9.971 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.362 -5.147 8.698 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.357 -6.431 10.736 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.506 -7.263 9.525 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.660 -6.459 10.759 1.00 1.00 H new ATOM 482 N CYS A 33 -2.894 -2.832 3.586 1.00 1.00 N ATOM 483 CA CYS A 33 -1.936 -2.348 2.577 1.00 1.00 C ATOM 484 C CYS A 33 -0.559 -2.106 3.214 1.00 1.00 C ATOM 485 O CYS A 33 -0.449 -1.960 4.430 1.00 1.00 O ATOM 486 CB CYS A 33 -2.393 -1.000 2.012 1.00 1.00 C ATOM 487 SG CYS A 33 -2.741 -1.011 0.213 1.00 1.00 S ATOM 0 H CYS A 33 -3.171 -2.126 4.268 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.880 -3.106 1.796 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.292 -0.684 2.541 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.624 -0.255 2.216 1.00 1.00 H new ATOM 492 N HIS A 34 0.483 -2.068 2.386 1.00 1.00 N ATOM 493 CA HIS A 34 1.837 -1.788 2.866 1.00 1.00 C ATOM 494 C HIS A 34 2.468 -0.629 2.074 1.00 1.00 C ATOM 495 O HIS A 34 2.561 -0.696 0.848 1.00 1.00 O ATOM 496 CB HIS A 34 2.710 -3.047 2.765 1.00 1.00 C ATOM 497 CG HIS A 34 3.181 -3.557 4.094 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.509 -3.584 4.465 1.00 1.00 N ATOM 499 CD2 HIS A 34 2.490 -4.060 5.147 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.617 -4.083 5.684 1.00 1.00 C ATOM 501 NE2 HIS A 34 3.407 -4.379 6.120 1.00 1.00 N ATOM 0 H HIS A 34 0.417 -2.227 1.381 1.00 1.00 H new ATOM 0 HA HIS A 34 1.775 -1.490 3.913 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.145 -3.832 2.263 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.576 -2.829 2.141 1.00 1.00 H new ATOM 0 HD2 HIS A 34 1.419 -4.186 5.209 1.00 1.00 H new ATOM 0 HE1 HIS A 34 5.538 -4.224 6.230 1.00 1.00 H new ATOM 0 HE2 HIS A 34 3.188 -4.780 7.032 1.00 1.00 H new ATOM 509 N CYS A 35 2.901 0.433 2.768 1.00 1.00 N ATOM 510 CA CYS A 35 3.545 1.574 2.098 1.00 1.00 C ATOM 511 C CYS A 35 4.963 1.788 2.653 1.00 1.00 C ATOM 512 O CYS A 35 5.219 1.494 3.821 1.00 1.00 O ATOM 513 CB CYS A 35 2.732 2.864 2.255 1.00 1.00 C ATOM 514 SG CYS A 35 1.468 3.105 0.951 1.00 1.00 S ATOM 0 H CYS A 35 2.819 0.527 3.780 1.00 1.00 H new ATOM 0 HA CYS A 35 3.598 1.336 1.036 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.240 2.856 3.228 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.413 3.715 2.249 1.00 1.00 H new ATOM 519 N THR A 36 5.887 2.297 1.826 1.00 1.00 N ATOM 520 CA THR A 36 7.265 2.532 2.284 1.00 1.00 C ATOM 521 C THR A 36 7.711 3.990 2.071 1.00 1.00 C ATOM 522 O THR A 36 7.978 4.399 0.941 1.00 1.00 O ATOM 523 CB THR A 36 8.261 1.605 1.560 1.00 1.00 C ATOM 524 OG1 THR A 36 7.677 0.311 1.367 1.00 1.00 O ATOM 525 CG2 THR A 36 9.551 1.471 2.354 1.00 1.00 C ATOM 0 H THR A 36 5.711 2.550 0.854 1.00 1.00 H new ATOM 0 HA THR A 36 7.266 2.316 3.352 1.00 1.00 H new ATOM 0 HB THR A 36 8.493 2.046 0.591 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.316 -0.271 0.905 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.238 0.812 1.823 1.00 1.00 H new ATOM 0 HG22 THR A 36 10.009 2.453 2.473 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.332 1.052 3.336 1.00 1.00 H new ATOM 533 N PRO A 37 7.803 4.800 3.157 1.00 1.00 N ATOM 534 CA PRO A 37 8.226 6.207 3.070 1.00 1.00 C ATOM 535 C PRO A 37 9.742 6.374 2.873 1.00 1.00 C ATOM 536 O PRO A 37 10.522 5.503 3.254 1.00 1.00 O ATOM 537 CB PRO A 37 7.800 6.782 4.418 1.00 1.00 C ATOM 538 CG PRO A 37 7.892 5.630 5.355 1.00 1.00 C ATOM 539 CD PRO A 37 7.505 4.413 4.555 1.00 1.00 C ATOM 0 HA PRO A 37 7.782 6.705 2.208 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.453 7.599 4.726 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.787 7.182 4.378 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.902 5.530 5.753 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.225 5.765 6.207 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.077 3.536 4.858 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.451 4.167 4.686 1.00 1.00 H new