USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 279 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 4 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.17) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0455 (180deg=-0.34) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00804) USER MOD Single : A 9 HIS : no HD1:sc= -0.395 X(o=-0.39,f=-0.28) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0418 USER MOD Single : A 12 GLN : amide:sc= -2.42! C(o=-2.4!,f=-6.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= 0.912 (180deg=0.9) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0519 (180deg=-0.295) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= -0.217 (180deg=-0.462) USER MOD Single : A 29 ASN : amide:sc= -1.23 X(o=-1.2,f=-0.73) USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= -1.33 (180deg=-2.78!) USER MOD Single : A 35 THR OG1 : rot -160:sc= -1 USER MOD Single : A 37 LYS NZ :NH3+ 167:sc=-0.00863 (180deg=-0.144) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -2.278 -5.222 -4.725 1.00 0.00 N ATOM 20 CA GLY A 2 -1.159 -4.415 -4.291 1.00 0.00 C ATOM 21 C GLY A 2 -0.905 -3.249 -5.220 1.00 0.00 C ATOM 22 O GLY A 2 -1.650 -3.036 -6.180 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.350 -4.042 -3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.265 -5.036 -4.236 1.00 0.00 H new ATOM 26 N ILE A 3 0.144 -2.495 -4.941 1.00 0.00 N ATOM 27 CA ILE A 3 0.503 -1.349 -5.757 1.00 0.00 C ATOM 28 C ILE A 3 1.965 -1.433 -6.170 1.00 0.00 C ATOM 29 O ILE A 3 2.744 -2.180 -5.581 1.00 0.00 O ATOM 30 CB ILE A 3 0.241 -0.022 -5.008 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.841 -0.070 -3.601 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.250 0.263 -4.944 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.529 1.145 -2.755 1.00 0.00 C ATOM 0 H ILE A 3 0.766 -2.658 -4.149 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.123 -1.365 -6.649 1.00 0.00 H new ATOM 0 HB ILE A 3 0.724 0.786 -5.557 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.472 -0.960 -3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.923 -0.175 -3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.419 1.200 -4.414 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.649 0.341 -5.955 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.753 -0.548 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.990 1.033 -1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.923 2.038 -3.241 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.551 1.241 -2.640 1.00 0.00 H new ATOM 45 N ASN A 4 2.322 -0.654 -7.184 1.00 0.00 N ATOM 46 CA ASN A 4 3.660 -0.687 -7.782 1.00 0.00 C ATOM 47 C ASN A 4 4.718 -0.111 -6.851 1.00 0.00 C ATOM 48 O ASN A 4 5.884 0.016 -7.225 1.00 0.00 O ATOM 49 CB ASN A 4 3.671 0.112 -9.088 1.00 0.00 C ATOM 50 CG ASN A 4 3.384 1.588 -8.867 1.00 0.00 C ATOM 51 OD1 ASN A 4 2.230 2.013 -8.878 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.428 2.378 -8.657 1.00 0.00 N ATOM 0 H ASN A 4 1.694 0.021 -7.619 1.00 0.00 H new ATOM 0 HA ASN A 4 3.899 -1.734 -7.971 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.642 0.002 -9.570 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.928 -0.302 -9.770 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.289 3.376 -8.497 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.370 1.988 -8.655 1.00 0.00 H new ATOM 59 N VAL A 5 4.309 0.241 -5.650 1.00 0.00 N ATOM 60 CA VAL A 5 5.194 0.879 -4.697 1.00 0.00 C ATOM 61 C VAL A 5 5.987 -0.171 -3.933 1.00 0.00 C ATOM 62 O VAL A 5 5.450 -1.209 -3.552 1.00 0.00 O ATOM 63 CB VAL A 5 4.392 1.737 -3.700 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.305 2.618 -2.865 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.360 2.577 -4.425 1.00 0.00 C ATOM 0 H VAL A 5 3.359 0.094 -5.308 1.00 0.00 H new ATOM 0 HA VAL A 5 5.879 1.523 -5.249 1.00 0.00 H new ATOM 0 HB VAL A 5 3.874 1.058 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.706 3.210 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.999 1.993 -2.302 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.866 3.284 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.805 3.175 -3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.861 3.237 -5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.671 1.924 -4.961 1.00 0.00 H new ATOM 75 N LYS A 6 7.265 0.089 -3.729 1.00 0.00 N ATOM 76 CA LYS A 6 8.101 -0.797 -2.942 1.00 0.00 C ATOM 77 C LYS A 6 8.068 -0.382 -1.478 1.00 0.00 C ATOM 78 O LYS A 6 8.087 0.809 -1.158 1.00 0.00 O ATOM 79 CB LYS A 6 9.535 -0.794 -3.472 1.00 0.00 C ATOM 80 CG LYS A 6 9.665 -1.423 -4.852 1.00 0.00 C ATOM 81 CD LYS A 6 11.095 -1.365 -5.365 1.00 0.00 C ATOM 82 CE LYS A 6 11.547 0.064 -5.616 1.00 0.00 C ATOM 83 NZ LYS A 6 10.692 0.745 -6.623 1.00 0.00 N ATOM 0 H LYS A 6 7.747 0.908 -4.098 1.00 0.00 H new ATOM 0 HA LYS A 6 7.712 -1.812 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.899 0.233 -3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.175 -1.332 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.335 -2.461 -4.811 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.007 -0.907 -5.551 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.760 -1.835 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.173 -1.939 -6.289 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.522 0.623 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.582 0.063 -5.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.167 1.608 -6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.530 0.108 -7.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.780 0.996 -6.191 1.00 0.00 H new ATOM 97 N CYS A 7 8.008 -1.366 -0.602 1.00 0.00 N ATOM 98 CA CYS A 7 7.897 -1.117 0.828 1.00 0.00 C ATOM 99 C CYS A 7 9.212 -0.609 1.413 1.00 0.00 C ATOM 100 O CYS A 7 10.168 -1.373 1.559 1.00 0.00 O ATOM 101 CB CYS A 7 7.472 -2.399 1.553 1.00 0.00 C ATOM 102 SG CYS A 7 7.830 -2.400 3.345 1.00 0.00 S ATOM 0 H CYS A 7 8.034 -2.354 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 7 7.141 -0.345 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.402 -2.548 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.977 -3.248 1.092 1.00 0.00 H new ATOM 107 N LYS A 8 9.279 0.687 1.705 1.00 0.00 N ATOM 108 CA LYS A 8 10.366 1.217 2.507 1.00 0.00 C ATOM 109 C LYS A 8 9.950 1.208 3.969 1.00 0.00 C ATOM 110 O LYS A 8 10.721 0.830 4.850 1.00 0.00 O ATOM 111 CB LYS A 8 10.736 2.639 2.081 1.00 0.00 C ATOM 112 CG LYS A 8 11.421 2.730 0.728 1.00 0.00 C ATOM 113 CD LYS A 8 11.836 4.161 0.423 1.00 0.00 C ATOM 114 CE LYS A 8 12.686 4.254 -0.835 1.00 0.00 C ATOM 115 NZ LYS A 8 11.946 3.819 -2.048 1.00 0.00 N ATOM 0 H LYS A 8 8.597 1.381 1.399 1.00 0.00 H new ATOM 0 HA LYS A 8 11.245 0.589 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.831 3.246 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.391 3.073 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.298 2.083 0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.748 2.369 -0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.946 4.779 0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.394 4.564 1.268 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.024 5.282 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.577 3.638 -0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.548 3.948 -2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.689 2.815 -1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.082 4.389 -2.151 1.00 0.00 H new ATOM 129 N HIS A 9 8.712 1.636 4.211 1.00 0.00 N ATOM 130 CA HIS A 9 8.151 1.697 5.556 1.00 0.00 C ATOM 131 C HIS A 9 6.669 1.351 5.480 1.00 0.00 C ATOM 132 O HIS A 9 6.050 1.578 4.440 1.00 0.00 O ATOM 133 CB HIS A 9 8.319 3.099 6.169 1.00 0.00 C ATOM 134 CG HIS A 9 9.672 3.700 5.945 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.941 4.557 4.901 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.841 3.537 6.607 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.215 4.885 4.920 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.787 4.284 5.946 1.00 0.00 N ATOM 0 H HIS A 9 8.072 1.949 3.481 1.00 0.00 H new ATOM 0 HA HIS A 9 8.681 0.987 6.191 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.563 3.762 5.748 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.131 3.041 7.241 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.001 2.934 7.488 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.709 5.536 4.215 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.770 4.361 6.206 1.00 0.00 H new ATOM 147 N SER A 10 6.100 0.819 6.549 1.00 0.00 N ATOM 148 CA SER A 10 4.712 0.361 6.520 1.00 0.00 C ATOM 149 C SER A 10 3.742 1.504 6.208 1.00 0.00 C ATOM 150 O SER A 10 2.922 1.404 5.289 1.00 0.00 O ATOM 151 CB SER A 10 4.360 -0.309 7.846 1.00 0.00 C ATOM 152 OG SER A 10 4.930 0.392 8.941 1.00 0.00 O ATOM 0 H SER A 10 6.571 0.692 7.445 1.00 0.00 H new ATOM 0 HA SER A 10 4.612 -0.368 5.716 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.277 -0.349 7.960 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.718 -1.338 7.843 1.00 0.00 H new ATOM 0 HG SER A 10 4.688 -0.056 9.778 1.00 0.00 H new ATOM 158 N GLY A 11 3.870 2.603 6.943 1.00 0.00 N ATOM 159 CA GLY A 11 2.984 3.737 6.755 1.00 0.00 C ATOM 160 C GLY A 11 3.204 4.430 5.425 1.00 0.00 C ATOM 161 O GLY A 11 2.376 5.232 4.988 1.00 0.00 O ATOM 0 H GLY A 11 4.575 2.729 7.669 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.949 3.400 6.819 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.137 4.452 7.563 1.00 0.00 H new ATOM 165 N GLN A 12 4.315 4.108 4.772 1.00 0.00 N ATOM 166 CA GLN A 12 4.645 4.702 3.486 1.00 0.00 C ATOM 167 C GLN A 12 3.711 4.178 2.406 1.00 0.00 C ATOM 168 O GLN A 12 3.393 4.885 1.450 1.00 0.00 O ATOM 169 CB GLN A 12 6.087 4.381 3.094 1.00 0.00 C ATOM 170 CG GLN A 12 6.531 5.087 1.833 1.00 0.00 C ATOM 171 CD GLN A 12 7.883 4.622 1.345 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.917 5.154 1.744 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.883 3.623 0.474 1.00 0.00 N ATOM 0 H GLN A 12 5.003 3.437 5.115 1.00 0.00 H new ATOM 0 HA GLN A 12 4.530 5.782 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.750 4.661 3.912 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.188 3.305 2.955 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.791 4.922 1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.566 6.161 2.017 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.001 3.211 0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.765 3.266 0.107 1.00 0.00 H new ATOM 182 N CYS A 13 3.264 2.943 2.574 1.00 0.00 N ATOM 183 CA CYS A 13 2.450 2.281 1.569 1.00 0.00 C ATOM 184 C CYS A 13 1.008 2.763 1.645 1.00 0.00 C ATOM 185 O CYS A 13 0.262 2.671 0.674 1.00 0.00 O ATOM 186 CB CYS A 13 2.527 0.765 1.744 1.00 0.00 C ATOM 187 SG CYS A 13 4.213 0.093 1.582 1.00 0.00 S ATOM 0 H CYS A 13 3.453 2.377 3.402 1.00 0.00 H new ATOM 0 HA CYS A 13 2.838 2.534 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.133 0.501 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.883 0.290 1.004 1.00 0.00 H new ATOM 192 N LEU A 14 0.635 3.304 2.798 1.00 0.00 N ATOM 193 CA LEU A 14 -0.696 3.864 2.994 1.00 0.00 C ATOM 194 C LEU A 14 -0.915 5.080 2.097 1.00 0.00 C ATOM 195 O LEU A 14 -2.018 5.303 1.584 1.00 0.00 O ATOM 196 CB LEU A 14 -0.888 4.276 4.459 1.00 0.00 C ATOM 197 CG LEU A 14 -1.799 3.379 5.300 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.188 3.355 4.704 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.240 1.972 5.406 1.00 0.00 C ATOM 0 H LEU A 14 1.240 3.367 3.617 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.423 3.096 2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.092 4.312 4.936 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.290 5.289 4.480 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.851 3.790 6.308 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.832 2.715 5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.594 4.366 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.141 2.967 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.910 1.359 6.009 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.152 1.540 4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.257 2.006 5.876 1.00 0.00 H new ATOM 211 N LYS A 15 0.149 5.850 1.895 1.00 0.00 N ATOM 212 CA LYS A 15 0.065 7.125 1.190 1.00 0.00 C ATOM 213 C LYS A 15 -0.448 6.964 -0.249 1.00 0.00 C ATOM 214 O LYS A 15 -1.490 7.525 -0.589 1.00 0.00 O ATOM 215 CB LYS A 15 1.425 7.830 1.220 1.00 0.00 C ATOM 216 CG LYS A 15 1.814 8.337 2.599 1.00 0.00 C ATOM 217 CD LYS A 15 3.225 8.905 2.616 1.00 0.00 C ATOM 218 CE LYS A 15 3.363 10.101 1.689 1.00 0.00 C ATOM 219 NZ LYS A 15 4.738 10.662 1.703 1.00 0.00 N ATOM 0 H LYS A 15 1.088 5.611 2.213 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.666 7.745 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.191 7.140 0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.406 8.669 0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.109 9.106 2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.742 7.522 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.486 9.201 3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.932 8.131 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.103 9.804 0.673 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.654 10.873 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.788 11.476 1.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.977 10.970 2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.413 9.934 1.395 1.00 0.00 H new ATOM 233 N PRO A 16 0.252 6.208 -1.121 1.00 0.00 N ATOM 234 CA PRO A 16 -0.213 5.968 -2.494 1.00 0.00 C ATOM 235 C PRO A 16 -1.423 5.035 -2.552 1.00 0.00 C ATOM 236 O PRO A 16 -2.134 4.988 -3.558 1.00 0.00 O ATOM 237 CB PRO A 16 0.994 5.309 -3.170 1.00 0.00 C ATOM 238 CG PRO A 16 1.757 4.680 -2.057 1.00 0.00 C ATOM 239 CD PRO A 16 1.557 5.570 -0.868 1.00 0.00 C ATOM 0 HA PRO A 16 -0.542 6.890 -2.973 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.680 4.566 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.601 6.044 -3.700 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.395 3.672 -1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.814 4.595 -2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.550 5.000 0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.354 6.309 -0.783 1.00 0.00 H new ATOM 247 N CYS A 17 -1.664 4.312 -1.465 1.00 0.00 N ATOM 248 CA CYS A 17 -2.717 3.306 -1.431 1.00 0.00 C ATOM 249 C CYS A 17 -4.101 3.949 -1.439 1.00 0.00 C ATOM 250 O CYS A 17 -5.048 3.404 -2.019 1.00 0.00 O ATOM 251 CB CYS A 17 -2.562 2.414 -0.205 1.00 0.00 C ATOM 252 SG CYS A 17 -3.579 0.913 -0.259 1.00 0.00 S ATOM 0 H CYS A 17 -1.142 4.405 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.622 2.696 -2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.515 2.129 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.823 2.987 0.685 1.00 0.00 H new ATOM 257 N LYS A 18 -4.223 5.111 -0.803 1.00 0.00 N ATOM 258 CA LYS A 18 -5.481 5.844 -0.814 1.00 0.00 C ATOM 259 C LYS A 18 -5.833 6.281 -2.236 1.00 0.00 C ATOM 260 O LYS A 18 -7.002 6.456 -2.572 1.00 0.00 O ATOM 261 CB LYS A 18 -5.407 7.069 0.099 1.00 0.00 C ATOM 262 CG LYS A 18 -4.442 8.134 -0.390 1.00 0.00 C ATOM 263 CD LYS A 18 -4.608 9.435 0.377 1.00 0.00 C ATOM 264 CE LYS A 18 -3.678 10.517 -0.149 1.00 0.00 C ATOM 265 NZ LYS A 18 -2.248 10.186 0.085 1.00 0.00 N ATOM 0 H LYS A 18 -3.472 5.560 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.260 5.178 -0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.402 7.506 0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.108 6.750 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.418 7.775 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.606 8.314 -1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.641 9.774 0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.406 9.263 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.848 10.653 -1.217 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.914 11.465 0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.648 10.933 -0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.071 10.114 1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.023 9.278 -0.370 1.00 0.00 H new ATOM 279 N LYS A 19 -4.810 6.433 -3.071 1.00 0.00 N ATOM 280 CA LYS A 19 -5.003 6.860 -4.451 1.00 0.00 C ATOM 281 C LYS A 19 -5.230 5.644 -5.332 1.00 0.00 C ATOM 282 O LYS A 19 -5.677 5.755 -6.474 1.00 0.00 O ATOM 283 CB LYS A 19 -3.786 7.647 -4.944 1.00 0.00 C ATOM 284 CG LYS A 19 -3.458 8.866 -4.093 1.00 0.00 C ATOM 285 CD LYS A 19 -4.585 9.891 -4.100 1.00 0.00 C ATOM 286 CE LYS A 19 -4.737 10.564 -5.457 1.00 0.00 C ATOM 287 NZ LYS A 19 -3.520 11.329 -5.840 1.00 0.00 N ATOM 0 H LYS A 19 -3.837 6.266 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.876 7.511 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.920 6.985 -4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.964 7.969 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.263 8.550 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.544 9.330 -4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.521 9.402 -3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.391 10.648 -3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.944 9.809 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.595 11.236 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.746 11.969 -6.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.189 11.886 -5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.773 10.668 -6.134 1.00 0.00 H new ATOM 301 N ALA A 20 -4.920 4.485 -4.777 1.00 0.00 N ATOM 302 CA ALA A 20 -5.123 3.218 -5.460 1.00 0.00 C ATOM 303 C ALA A 20 -6.585 2.811 -5.387 1.00 0.00 C ATOM 304 O ALA A 20 -7.080 2.052 -6.220 1.00 0.00 O ATOM 305 CB ALA A 20 -4.247 2.144 -4.837 1.00 0.00 C ATOM 0 H ALA A 20 -4.521 4.395 -3.842 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.845 3.334 -6.508 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.406 1.199 -5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.200 2.433 -4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.506 2.029 -3.784 1.00 0.00 H new ATOM 311 N GLY A 21 -7.273 3.342 -4.386 1.00 0.00 N ATOM 312 CA GLY A 21 -8.665 3.012 -4.186 1.00 0.00 C ATOM 313 C GLY A 21 -8.833 1.872 -3.209 1.00 0.00 C ATOM 314 O GLY A 21 -9.902 1.269 -3.120 1.00 0.00 O ATOM 0 H GLY A 21 -6.887 3.998 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.198 3.889 -3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.116 2.743 -5.141 1.00 0.00 H new ATOM 318 N MET A 22 -7.772 1.578 -2.468 1.00 0.00 N ATOM 319 CA MET A 22 -7.801 0.485 -1.510 1.00 0.00 C ATOM 320 C MET A 22 -8.034 1.011 -0.106 1.00 0.00 C ATOM 321 O MET A 22 -8.179 2.218 0.092 1.00 0.00 O ATOM 322 CB MET A 22 -6.509 -0.324 -1.569 1.00 0.00 C ATOM 323 CG MET A 22 -6.320 -1.066 -2.879 1.00 0.00 C ATOM 324 SD MET A 22 -7.596 -2.307 -3.164 1.00 0.00 S ATOM 325 CE MET A 22 -7.112 -2.908 -4.778 1.00 0.00 C ATOM 0 H MET A 22 -6.885 2.080 -2.513 1.00 0.00 H new ATOM 0 HA MET A 22 -8.628 -0.174 -1.774 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.663 0.345 -1.414 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.501 -1.042 -0.749 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.324 -0.351 -3.701 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.343 -1.548 -2.881 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.805 -3.686 -5.099 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.132 -2.086 -5.493 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.104 -3.319 -4.726 1.00 0.00 H new ATOM 335 N ARG A 23 -8.070 0.118 0.866 1.00 0.00 N ATOM 336 CA ARG A 23 -8.373 0.512 2.229 1.00 0.00 C ATOM 337 C ARG A 23 -7.090 0.865 2.982 1.00 0.00 C ATOM 338 O ARG A 23 -6.876 2.020 3.355 1.00 0.00 O ATOM 339 CB ARG A 23 -9.150 -0.603 2.931 1.00 0.00 C ATOM 340 CG ARG A 23 -9.740 -0.194 4.263 1.00 0.00 C ATOM 341 CD ARG A 23 -11.034 -0.943 4.549 1.00 0.00 C ATOM 342 NE ARG A 23 -10.874 -2.394 4.449 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.292 -3.256 5.378 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.848 -2.818 6.503 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.137 -4.559 5.184 1.00 0.00 N ATOM 0 H ARG A 23 -7.894 -0.879 0.738 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.999 1.404 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.954 -0.940 2.277 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.486 -1.454 3.085 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.020 -0.391 5.058 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.931 0.879 4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.385 -0.687 5.549 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.802 -0.616 3.848 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.415 -2.769 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.958 -1.816 6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.165 -3.484 7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.700 -4.899 4.327 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.455 -5.221 5.891 1.00 0.00 H new ATOM 359 N PHE A 24 -6.238 -0.126 3.193 1.00 0.00 N ATOM 360 CA PHE A 24 -4.930 0.110 3.791 1.00 0.00 C ATOM 361 C PHE A 24 -3.852 -0.428 2.869 1.00 0.00 C ATOM 362 O PHE A 24 -4.126 -1.237 1.991 1.00 0.00 O ATOM 363 CB PHE A 24 -4.785 -0.566 5.162 1.00 0.00 C ATOM 364 CG PHE A 24 -6.072 -1.023 5.771 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.576 -2.257 5.441 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.769 -0.232 6.667 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.750 -2.713 5.979 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.955 -0.680 7.218 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.446 -1.926 6.874 1.00 0.00 C ATOM 0 H PHE A 24 -6.427 -1.101 2.960 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.826 1.186 3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.121 -1.425 5.060 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.302 0.131 5.847 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -6.036 -2.880 4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.385 0.740 6.937 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.130 -3.686 5.704 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.497 -0.058 7.915 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.371 -2.282 7.304 1.00 0.00 H new ATOM 379 N GLY A 25 -2.638 0.020 3.088 1.00 0.00 N ATOM 380 CA GLY A 25 -1.503 -0.439 2.320 1.00 0.00 C ATOM 381 C GLY A 25 -0.404 -0.933 3.227 1.00 0.00 C ATOM 382 O GLY A 25 0.402 -0.146 3.717 1.00 0.00 O ATOM 0 H GLY A 25 -2.409 0.712 3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.813 -1.240 1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.128 0.373 1.697 1.00 0.00 H new ATOM 386 N LYS A 26 -0.378 -2.231 3.467 1.00 0.00 N ATOM 387 CA LYS A 26 0.566 -2.804 4.408 1.00 0.00 C ATOM 388 C LYS A 26 1.852 -3.214 3.708 1.00 0.00 C ATOM 389 O LYS A 26 1.885 -3.414 2.492 1.00 0.00 O ATOM 390 CB LYS A 26 -0.055 -3.996 5.142 1.00 0.00 C ATOM 391 CG LYS A 26 -0.567 -5.098 4.232 1.00 0.00 C ATOM 392 CD LYS A 26 -1.168 -6.234 5.045 1.00 0.00 C ATOM 393 CE LYS A 26 -2.075 -7.136 4.217 1.00 0.00 C ATOM 394 NZ LYS A 26 -1.338 -7.908 3.184 1.00 0.00 N ATOM 0 H LYS A 26 -0.999 -2.908 3.024 1.00 0.00 H new ATOM 0 HA LYS A 26 0.812 -2.040 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.688 -4.417 5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.880 -3.638 5.758 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.317 -4.695 3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.250 -5.477 3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.364 -6.831 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.737 -5.818 5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.593 -7.829 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.839 -6.528 3.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.947 -8.667 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.066 -7.275 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.483 -8.324 3.606 1.00 0.00 H new ATOM 408 N CYS A 27 2.908 -3.342 4.488 1.00 0.00 N ATOM 409 CA CYS A 27 4.215 -3.669 3.951 1.00 0.00 C ATOM 410 C CYS A 27 4.375 -5.164 3.755 1.00 0.00 C ATOM 411 O CYS A 27 4.392 -5.935 4.713 1.00 0.00 O ATOM 412 CB CYS A 27 5.320 -3.140 4.857 1.00 0.00 C ATOM 413 SG CYS A 27 6.149 -1.659 4.204 1.00 0.00 S ATOM 0 H CYS A 27 2.886 -3.224 5.501 1.00 0.00 H new ATOM 0 HA CYS A 27 4.297 -3.187 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.897 -2.908 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.061 -3.925 5.008 1.00 0.00 H new ATOM 418 N ILE A 28 4.485 -5.558 2.502 1.00 0.00 N ATOM 419 CA ILE A 28 4.712 -6.934 2.137 1.00 0.00 C ATOM 420 C ILE A 28 6.159 -7.076 1.675 1.00 0.00 C ATOM 421 O ILE A 28 6.843 -6.065 1.539 1.00 0.00 O ATOM 422 CB ILE A 28 3.685 -7.370 1.049 1.00 0.00 C ATOM 423 CG1 ILE A 28 2.690 -8.376 1.628 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.348 -7.934 -0.199 1.00 0.00 C ATOM 425 CD1 ILE A 28 1.874 -7.839 2.784 1.00 0.00 C ATOM 0 H ILE A 28 4.418 -4.924 1.706 1.00 0.00 H new ATOM 0 HA ILE A 28 4.562 -7.597 2.989 1.00 0.00 H new ATOM 0 HB ILE A 28 3.152 -6.471 0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.013 -8.698 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.234 -9.260 1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.582 -8.220 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.997 -7.177 -0.640 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.940 -8.809 0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.192 -8.612 3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.541 -7.544 3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.300 -6.973 2.453 1.00 0.00 H new ATOM 437 N ASN A 29 6.617 -8.315 1.492 1.00 0.00 N ATOM 438 CA ASN A 29 7.982 -8.622 1.045 1.00 0.00 C ATOM 439 C ASN A 29 8.461 -7.717 -0.100 1.00 0.00 C ATOM 440 O ASN A 29 8.354 -8.049 -1.281 1.00 0.00 O ATOM 441 CB ASN A 29 8.077 -10.101 0.640 1.00 0.00 C ATOM 442 CG ASN A 29 6.993 -10.541 -0.334 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.147 -10.443 -1.552 1.00 0.00 O ATOM 444 ND2 ASN A 29 5.890 -11.052 0.197 1.00 0.00 N ATOM 0 H ASN A 29 6.046 -9.145 1.651 1.00 0.00 H new ATOM 0 HA ASN A 29 8.646 -8.426 1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.053 -10.283 0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.019 -10.718 1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.137 -11.379 -0.408 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.795 -11.118 1.210 1.00 0.00 H new ATOM 451 N GLY A 30 8.991 -6.562 0.274 1.00 0.00 N ATOM 452 CA GLY A 30 9.522 -5.623 -0.689 1.00 0.00 C ATOM 453 C GLY A 30 8.454 -4.781 -1.370 1.00 0.00 C ATOM 454 O GLY A 30 8.767 -3.760 -1.980 1.00 0.00 O ATOM 0 H GLY A 30 9.063 -6.256 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.229 -4.962 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.080 -6.171 -1.448 1.00 0.00 H new ATOM 458 N LYS A 31 7.192 -5.175 -1.248 1.00 0.00 N ATOM 459 CA LYS A 31 6.132 -4.533 -2.013 1.00 0.00 C ATOM 460 C LYS A 31 5.062 -3.943 -1.101 1.00 0.00 C ATOM 461 O LYS A 31 4.756 -4.487 -0.044 1.00 0.00 O ATOM 462 CB LYS A 31 5.504 -5.538 -2.988 1.00 0.00 C ATOM 463 CG LYS A 31 4.378 -4.958 -3.834 1.00 0.00 C ATOM 464 CD LYS A 31 3.751 -6.004 -4.751 1.00 0.00 C ATOM 465 CE LYS A 31 4.549 -6.212 -6.035 1.00 0.00 C ATOM 466 NZ LYS A 31 5.895 -6.797 -5.796 1.00 0.00 N ATOM 0 H LYS A 31 6.881 -5.927 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 31 6.575 -3.713 -2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.281 -5.922 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.120 -6.386 -2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.611 -4.543 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.764 -4.135 -4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.675 -6.951 -4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.736 -5.698 -5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.988 -6.866 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.660 -5.255 -6.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.155 -7.408 -6.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.594 -6.033 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.879 -7.360 -4.921 1.00 0.00 H new ATOM 480 N CYS A 32 4.513 -2.819 -1.520 1.00 0.00 N ATOM 481 CA CYS A 32 3.387 -2.206 -0.840 1.00 0.00 C ATOM 482 C CYS A 32 2.104 -2.926 -1.237 1.00 0.00 C ATOM 483 O CYS A 32 1.556 -2.706 -2.318 1.00 0.00 O ATOM 484 CB CYS A 32 3.327 -0.717 -1.203 1.00 0.00 C ATOM 485 SG CYS A 32 4.621 0.285 -0.397 1.00 0.00 S ATOM 0 H CYS A 32 4.834 -2.305 -2.340 1.00 0.00 H new ATOM 0 HA CYS A 32 3.505 -2.291 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.418 -0.611 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.349 -0.323 -0.926 1.00 0.00 H new ATOM 490 N ASP A 33 1.654 -3.824 -0.374 1.00 0.00 N ATOM 491 CA ASP A 33 0.473 -4.622 -0.657 1.00 0.00 C ATOM 492 C ASP A 33 -0.745 -4.047 0.043 1.00 0.00 C ATOM 493 O ASP A 33 -0.803 -3.971 1.269 1.00 0.00 O ATOM 494 CB ASP A 33 0.701 -6.069 -0.234 1.00 0.00 C ATOM 495 CG ASP A 33 -0.525 -6.938 -0.399 1.00 0.00 C ATOM 496 OD1 ASP A 33 -0.820 -7.345 -1.541 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.192 -7.237 0.616 1.00 0.00 O ATOM 0 H ASP A 33 2.089 -4.018 0.528 1.00 0.00 H new ATOM 0 HA ASP A 33 0.289 -4.598 -1.731 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.517 -6.488 -0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.016 -6.090 0.809 1.00 0.00 H new ATOM 502 N CYS A 34 -1.715 -3.649 -0.749 1.00 0.00 N ATOM 503 CA CYS A 34 -2.907 -3.006 -0.229 1.00 0.00 C ATOM 504 C CYS A 34 -4.012 -4.004 0.030 1.00 0.00 C ATOM 505 O CYS A 34 -4.124 -5.025 -0.643 1.00 0.00 O ATOM 506 CB CYS A 34 -3.410 -1.944 -1.193 1.00 0.00 C ATOM 507 SG CYS A 34 -2.408 -0.427 -1.237 1.00 0.00 S ATOM 0 H CYS A 34 -1.704 -3.759 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.630 -2.540 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.445 -2.370 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.432 -1.681 -0.922 1.00 0.00 H new ATOM 512 N THR A 35 -4.831 -3.689 1.009 1.00 0.00 N ATOM 513 CA THR A 35 -5.969 -4.502 1.349 1.00 0.00 C ATOM 514 C THR A 35 -7.243 -3.751 0.999 1.00 0.00 C ATOM 515 O THR A 35 -7.422 -2.602 1.406 1.00 0.00 O ATOM 516 CB THR A 35 -5.961 -4.837 2.846 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.784 -5.587 3.172 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.203 -5.617 3.245 1.00 0.00 C ATOM 0 H THR A 35 -4.723 -2.858 1.591 1.00 0.00 H new ATOM 0 HA THR A 35 -5.922 -5.433 0.785 1.00 0.00 H new ATOM 0 HB THR A 35 -5.960 -3.900 3.403 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.923 -6.063 4.017 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.166 -5.839 4.312 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.091 -5.023 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.244 -6.549 2.682 1.00 0.00 H new ATOM 526 N PRO A 36 -8.125 -4.373 0.212 1.00 0.00 N ATOM 527 CA PRO A 36 -9.394 -3.765 -0.173 1.00 0.00 C ATOM 528 C PRO A 36 -10.407 -3.766 0.971 1.00 0.00 C ATOM 529 O PRO A 36 -10.066 -4.026 2.129 1.00 0.00 O ATOM 530 CB PRO A 36 -9.873 -4.652 -1.321 1.00 0.00 C ATOM 531 CG PRO A 36 -9.269 -5.984 -1.046 1.00 0.00 C ATOM 532 CD PRO A 36 -7.948 -5.714 -0.380 1.00 0.00 C ATOM 0 HA PRO A 36 -9.282 -2.716 -0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.961 -4.709 -1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.548 -4.261 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.916 -6.580 -0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.132 -6.548 -1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.722 -6.461 0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.127 -5.731 -1.097 1.00 0.00 H new ATOM 540 N LYS A 37 -11.646 -3.463 0.640 1.00 0.00 N ATOM 541 CA LYS A 37 -12.716 -3.430 1.623 1.00 0.00 C ATOM 542 C LYS A 37 -13.331 -4.815 1.766 1.00 0.00 C ATOM 543 O LYS A 37 -12.972 -5.533 2.722 1.00 0.00 O ATOM 544 CB LYS A 37 -13.787 -2.419 1.213 1.00 0.00 C ATOM 545 CG LYS A 37 -13.239 -1.028 0.937 1.00 0.00 C ATOM 546 CD LYS A 37 -14.348 -0.060 0.555 1.00 0.00 C ATOM 547 CE LYS A 37 -13.796 1.294 0.137 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.035 1.219 -1.139 1.00 0.00 N ATOM 549 OXT LYS A 37 -14.148 -5.193 0.902 1.00 0.00 O ATOM 0 H LYS A 37 -11.941 -3.234 -0.309 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.300 -3.124 2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.296 -2.783 0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.535 -2.355 2.003 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.720 -0.658 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.504 -1.078 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.933 -0.482 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.025 0.068 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.618 2.002 0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.147 1.679 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.867 2.180 -1.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.123 0.747 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.582 0.677 -1.838 1.00 0.00 H new