USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 272 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.0505 K(o=0.051,f=-4.4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 53:sc= 0.334 USER MOD Single : A 11 SER OG : rot 180:sc= -0.565 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 0.548 (180deg=0.0859) USER MOD Single : A 29 MET CE :methyl 173:sc= 0 (180deg=-0.0147) USER MOD Single : A 30 ASN : amide:sc= -0.0807 X(o=-0.081,f=-0.37) USER MOD Single : A 32 LYS NZ :NH3+ -145:sc=0.000712 (180deg=-0.0636) USER MOD Single : A 34 HIS : no HD1:sc= -0.429 X(o=-0.43,f=-0.29) USER MOD Single : A 36 THR OG1 : rot 35:sc= 0.917 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.628 -3.914 -7.313 1.00 0.00 N ATOM 2 CA GLY A 1 -12.592 -2.626 -6.599 1.00 0.00 C ATOM 3 C GLY A 1 -11.563 -2.662 -5.468 1.00 0.00 C ATOM 4 O GLY A 1 -11.860 -3.143 -4.371 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.333 -3.868 -8.076 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.691 -4.113 -7.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.886 -4.672 -6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.345 -1.825 -7.296 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.578 -2.402 -6.193 1.00 0.00 H new ATOM 9 N VAL A 2 -10.363 -2.145 -5.743 1.00 0.00 N ATOM 10 CA VAL A 2 -9.275 -2.111 -4.735 1.00 0.00 C ATOM 11 C VAL A 2 -9.000 -0.639 -4.352 1.00 0.00 C ATOM 12 O VAL A 2 -8.042 -0.016 -4.817 1.00 0.00 O ATOM 13 CB VAL A 2 -8.013 -2.859 -5.253 1.00 0.00 C ATOM 14 CG1 VAL A 2 -8.244 -4.379 -5.269 1.00 0.00 C ATOM 15 CG2 VAL A 2 -7.492 -2.421 -6.637 1.00 0.00 C ATOM 0 H VAL A 2 -10.111 -1.744 -6.646 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.577 -2.641 -3.832 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.238 -2.581 -4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.347 -4.879 -5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.466 -4.724 -4.259 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.083 -4.613 -5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.611 -3.008 -6.897 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.268 -2.581 -7.385 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.228 -1.364 -6.608 1.00 0.00 H new ATOM 25 N GLU A 3 -9.912 -0.064 -3.560 1.00 0.00 N ATOM 26 CA GLU A 3 -9.762 1.337 -3.096 1.00 0.00 C ATOM 27 C GLU A 3 -10.217 1.400 -1.641 1.00 0.00 C ATOM 28 O GLU A 3 -11.379 1.754 -1.418 1.00 0.00 O ATOM 29 CB GLU A 3 -10.540 2.322 -4.003 1.00 0.00 C ATOM 30 CG GLU A 3 -10.006 2.424 -5.442 1.00 0.00 C ATOM 31 CD GLU A 3 -10.736 3.498 -6.242 1.00 0.00 C ATOM 32 OE1 GLU A 3 -11.729 3.272 -6.932 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.156 4.732 -6.098 1.00 0.00 O ATOM 0 H GLU A 3 -10.754 -0.532 -3.226 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.719 1.646 -3.160 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.585 2.015 -4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.514 3.312 -3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.940 2.650 -5.419 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.117 1.461 -5.940 1.00 0.00 H new ATOM 41 N ILE A 4 -9.390 1.008 -0.651 1.00 0.00 N ATOM 42 CA ILE A 4 -9.926 1.023 0.741 1.00 0.00 C ATOM 43 C ILE A 4 -9.395 2.186 1.610 1.00 0.00 C ATOM 44 O ILE A 4 -9.830 2.345 2.753 1.00 0.00 O ATOM 45 CB ILE A 4 -9.785 -0.421 1.324 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.469 -1.519 0.463 1.00 0.00 C ATOM 47 CG2 ILE A 4 -10.346 -0.538 2.758 1.00 0.00 C ATOM 48 CD1 ILE A 4 -11.983 -1.379 0.250 1.00 0.00 C ATOM 0 H ILE A 4 -8.424 0.699 -0.762 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.989 1.266 0.739 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.708 -0.591 1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.987 -1.535 -0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.278 -2.486 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.223 -1.561 3.115 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.807 0.143 3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.405 -0.279 2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.342 -2.204 -0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.490 -1.399 1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.194 -0.434 -0.251 1.00 0.00 H new ATOM 60 N ASN A 5 -8.498 3.027 1.087 1.00 0.00 N ATOM 61 CA ASN A 5 -7.871 4.093 1.901 1.00 0.00 C ATOM 62 C ASN A 5 -6.936 4.996 1.079 1.00 0.00 C ATOM 63 O ASN A 5 -6.519 4.644 -0.023 1.00 0.00 O ATOM 64 CB ASN A 5 -6.964 3.366 2.932 1.00 0.00 C ATOM 65 CG ASN A 5 -6.824 4.071 4.289 1.00 0.00 C ATOM 66 OD1 ASN A 5 -6.775 5.295 4.406 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.768 3.294 5.359 1.00 0.00 N ATOM 0 H ASN A 5 -8.187 2.998 0.116 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.659 4.710 2.333 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.361 2.365 3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.971 3.246 2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.684 3.709 6.287 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.809 2.280 5.256 1.00 0.00 H new ATOM 74 N VAL A 6 -6.578 6.154 1.640 1.00 0.00 N ATOM 75 CA VAL A 6 -5.558 7.026 1.010 1.00 0.00 C ATOM 76 C VAL A 6 -4.549 7.544 2.075 1.00 0.00 C ATOM 77 O VAL A 6 -4.065 8.673 2.011 1.00 0.00 O ATOM 78 CB VAL A 6 -6.253 8.101 0.126 1.00 0.00 C ATOM 79 CG1 VAL A 6 -7.012 9.178 0.922 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.268 8.757 -0.855 1.00 0.00 C ATOM 0 H VAL A 6 -6.965 6.513 2.513 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.933 6.466 0.314 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.005 7.550 -0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.467 9.888 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.790 8.706 1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.317 9.704 1.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.792 9.502 -1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.466 9.240 -0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.846 7.995 -1.511 1.00 0.00 H new ATOM 90 N LYS A 7 -4.185 6.632 2.984 1.00 0.00 N ATOM 91 CA LYS A 7 -3.233 6.863 4.098 1.00 0.00 C ATOM 92 C LYS A 7 -3.185 5.543 4.908 1.00 0.00 C ATOM 93 O LYS A 7 -4.109 5.255 5.674 1.00 0.00 O ATOM 94 CB LYS A 7 -3.620 7.973 5.118 1.00 0.00 C ATOM 95 CG LYS A 7 -3.460 9.435 4.674 1.00 0.00 C ATOM 96 CD LYS A 7 -3.384 10.398 5.868 1.00 0.00 C ATOM 97 CE LYS A 7 -3.237 11.855 5.410 1.00 0.00 C ATOM 98 NZ LYS A 7 -3.165 12.760 6.568 1.00 0.00 N ATOM 0 H LYS A 7 -4.551 5.680 2.972 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.300 7.183 3.634 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.661 7.820 5.402 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.020 7.827 6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.557 9.533 4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.300 9.714 4.037 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.283 10.296 6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.539 10.128 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.338 11.961 4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.082 12.130 4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.066 13.741 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.034 12.672 7.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.344 12.508 7.155 1.00 0.00 H new ATOM 111 N CYS A 8 -2.133 4.730 4.753 1.00 0.00 N ATOM 112 CA CYS A 8 -2.001 3.487 5.539 1.00 0.00 C ATOM 113 C CYS A 8 -0.598 2.926 5.318 1.00 0.00 C ATOM 114 O CYS A 8 -0.299 2.370 4.257 1.00 0.00 O ATOM 115 CB CYS A 8 -3.003 2.372 5.205 1.00 0.00 C ATOM 116 SG CYS A 8 -2.642 1.007 6.351 1.00 0.00 S ATOM 0 H CYS A 8 -1.368 4.903 4.101 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.205 3.777 6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.029 2.721 5.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.896 2.050 4.169 1.00 0.00 H new ATOM 121 N SER A 9 0.248 3.040 6.343 1.00 0.00 N ATOM 122 CA SER A 9 1.620 2.510 6.247 1.00 0.00 C ATOM 123 C SER A 9 1.746 1.118 6.910 1.00 0.00 C ATOM 124 O SER A 9 2.518 0.939 7.857 1.00 0.00 O ATOM 125 CB SER A 9 2.599 3.559 6.809 1.00 0.00 C ATOM 126 OG SER A 9 2.453 3.722 8.216 1.00 0.00 O ATOM 0 H SER A 9 0.020 3.483 7.233 1.00 0.00 H new ATOM 0 HA SER A 9 1.881 2.339 5.202 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.622 3.259 6.583 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.430 4.515 6.313 1.00 0.00 H new ATOM 0 HG SER A 9 2.512 2.848 8.655 1.00 0.00 H new ATOM 132 N GLY A 10 0.967 0.128 6.435 1.00 0.00 N ATOM 133 CA GLY A 10 1.112 -1.248 6.913 1.00 0.00 C ATOM 134 C GLY A 10 1.915 -1.847 5.758 1.00 0.00 C ATOM 135 O GLY A 10 1.359 -2.514 4.883 1.00 0.00 O ATOM 0 H GLY A 10 0.242 0.258 5.730 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.643 -1.305 7.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.151 -1.744 7.054 1.00 0.00 H new ATOM 139 N SER A 11 3.216 -1.516 5.748 1.00 0.00 N ATOM 140 CA SER A 11 4.147 -1.932 4.679 1.00 0.00 C ATOM 141 C SER A 11 4.099 -3.470 4.531 1.00 0.00 C ATOM 142 O SER A 11 3.255 -3.792 3.723 1.00 0.00 O ATOM 143 CB SER A 11 5.502 -1.236 4.911 1.00 0.00 C ATOM 144 OG SER A 11 5.927 -1.294 6.269 1.00 0.00 O ATOM 0 H SER A 11 3.654 -0.954 6.477 1.00 0.00 H new ATOM 0 HA SER A 11 3.867 -1.596 3.680 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.258 -1.702 4.278 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.427 -0.193 4.603 1.00 0.00 H new ATOM 0 HG SER A 11 6.791 -0.840 6.361 1.00 0.00 H new ATOM 150 N PRO A 12 4.808 -4.456 5.132 1.00 0.00 N ATOM 151 CA PRO A 12 4.501 -5.892 4.893 1.00 0.00 C ATOM 152 C PRO A 12 3.068 -6.239 5.354 1.00 0.00 C ATOM 153 O PRO A 12 2.746 -6.603 6.486 1.00 0.00 O ATOM 154 CB PRO A 12 5.675 -6.641 5.532 1.00 0.00 C ATOM 155 CG PRO A 12 6.563 -5.565 6.151 1.00 0.00 C ATOM 156 CD PRO A 12 6.249 -4.367 5.267 1.00 0.00 C ATOM 0 HA PRO A 12 4.447 -6.193 3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.326 -7.344 6.289 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.222 -7.220 4.788 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.315 -5.380 7.196 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.619 -5.835 6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.558 -3.429 5.728 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.753 -4.429 4.303 1.00 0.00 H new ATOM 164 N GLN A 13 2.254 -6.030 4.324 1.00 0.00 N ATOM 165 CA GLN A 13 0.799 -6.079 4.297 1.00 0.00 C ATOM 166 C GLN A 13 0.468 -5.605 2.873 1.00 0.00 C ATOM 167 O GLN A 13 -0.012 -6.388 2.051 1.00 0.00 O ATOM 168 CB GLN A 13 0.136 -5.190 5.393 1.00 0.00 C ATOM 169 CG GLN A 13 -0.524 -6.074 6.447 1.00 0.00 C ATOM 170 CD GLN A 13 -1.350 -5.266 7.449 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.834 -4.755 8.442 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.644 -5.135 7.204 1.00 0.00 N ATOM 0 H GLN A 13 2.632 -5.801 3.405 1.00 0.00 H new ATOM 0 HA GLN A 13 0.409 -7.072 4.520 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.886 -4.551 5.859 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.606 -4.532 4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.167 -6.804 5.955 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.244 -6.634 6.981 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.052 -5.567 6.375 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.233 -4.602 7.844 1.00 0.00 H new ATOM 181 N CYS A 14 0.816 -4.356 2.553 1.00 0.00 N ATOM 182 CA CYS A 14 0.666 -3.850 1.193 1.00 0.00 C ATOM 183 C CYS A 14 2.037 -3.960 0.532 1.00 0.00 C ATOM 184 O CYS A 14 2.190 -4.536 -0.551 1.00 0.00 O ATOM 185 CB CYS A 14 0.392 -2.350 1.071 1.00 0.00 C ATOM 186 SG CYS A 14 0.962 -1.202 2.293 1.00 0.00 S ATOM 0 H CYS A 14 1.201 -3.683 3.215 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.163 -4.417 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.808 -2.029 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.689 -2.230 1.004 1.00 0.00 H new ATOM 191 N LEU A 15 3.021 -3.335 1.190 1.00 0.00 N ATOM 192 CA LEU A 15 4.367 -3.326 0.690 1.00 0.00 C ATOM 193 C LEU A 15 4.938 -4.752 0.566 1.00 0.00 C ATOM 194 O LEU A 15 5.922 -4.875 -0.143 1.00 0.00 O ATOM 195 CB LEU A 15 5.302 -2.483 1.579 1.00 0.00 C ATOM 196 CG LEU A 15 6.556 -1.983 0.843 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.215 -0.866 -0.156 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.607 -1.476 1.837 1.00 0.00 C ATOM 0 H LEU A 15 2.892 -2.834 2.069 1.00 0.00 H new ATOM 0 HA LEU A 15 4.320 -2.875 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.750 -1.626 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.608 -3.078 2.439 1.00 0.00 H new ATOM 0 HG LEU A 15 6.963 -2.830 0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.125 -0.537 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.508 -1.243 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.770 -0.025 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.485 -1.128 1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.191 -0.653 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.894 -2.286 2.508 1.00 0.00 H new ATOM 210 N LYS A 16 4.432 -5.832 1.212 1.00 0.00 N ATOM 211 CA LYS A 16 4.996 -7.184 0.923 1.00 0.00 C ATOM 212 C LYS A 16 4.747 -7.432 -0.601 1.00 0.00 C ATOM 213 O LYS A 16 5.743 -7.458 -1.329 1.00 0.00 O ATOM 214 CB LYS A 16 4.498 -8.233 1.939 1.00 0.00 C ATOM 215 CG LYS A 16 4.914 -9.673 1.602 1.00 0.00 C ATOM 216 CD LYS A 16 4.435 -10.666 2.670 1.00 0.00 C ATOM 217 CE LYS A 16 4.848 -12.104 2.334 1.00 0.00 C ATOM 218 NZ LYS A 16 4.376 -13.037 3.371 1.00 0.00 N ATOM 0 H LYS A 16 3.678 -5.807 1.899 1.00 0.00 H new ATOM 0 HA LYS A 16 6.072 -7.268 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.880 -7.977 2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.411 -8.183 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.502 -9.954 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.999 -9.728 1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.848 -10.386 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.350 -10.610 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.436 -12.389 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.933 -12.166 2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.666 -14.005 3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.790 -12.774 4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.339 -12.991 3.433 1.00 0.00 H new ATOM 231 N PRO A 17 3.518 -7.503 -1.158 1.00 0.00 N ATOM 232 CA PRO A 17 3.327 -7.579 -2.626 1.00 0.00 C ATOM 233 C PRO A 17 3.983 -6.407 -3.422 1.00 0.00 C ATOM 234 O PRO A 17 4.471 -6.631 -4.531 1.00 0.00 O ATOM 235 CB PRO A 17 1.799 -7.629 -2.726 1.00 0.00 C ATOM 236 CG PRO A 17 1.409 -8.448 -1.497 1.00 0.00 C ATOM 237 CD PRO A 17 2.316 -7.892 -0.407 1.00 0.00 C ATOM 0 HA PRO A 17 3.824 -8.433 -3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.359 -6.632 -2.705 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.469 -8.103 -3.650 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.355 -8.323 -1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.575 -9.514 -1.654 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.863 -7.041 0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.538 -8.639 0.355 1.00 0.00 H new ATOM 245 N CYS A 18 4.009 -5.176 -2.870 1.00 0.00 N ATOM 246 CA CYS A 18 4.695 -4.028 -3.497 1.00 0.00 C ATOM 247 C CYS A 18 6.075 -3.818 -2.817 1.00 0.00 C ATOM 248 O CYS A 18 6.432 -2.693 -2.465 1.00 0.00 O ATOM 249 CB CYS A 18 3.826 -2.764 -3.343 1.00 0.00 C ATOM 250 SG CYS A 18 4.722 -1.281 -3.908 1.00 0.00 S ATOM 0 H CYS A 18 3.558 -4.951 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 18 4.849 -4.224 -4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.907 -2.878 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.537 -2.643 -2.299 1.00 0.00 H new ATOM 255 N LYS A 19 6.883 -4.879 -2.623 1.00 0.00 N ATOM 256 CA LYS A 19 8.259 -4.729 -2.038 1.00 0.00 C ATOM 257 C LYS A 19 9.218 -4.328 -3.198 1.00 0.00 C ATOM 258 O LYS A 19 10.285 -4.888 -3.457 1.00 0.00 O ATOM 259 CB LYS A 19 8.699 -6.028 -1.305 1.00 0.00 C ATOM 260 CG LYS A 19 8.805 -5.951 0.230 1.00 0.00 C ATOM 261 CD LYS A 19 9.778 -4.910 0.800 1.00 0.00 C ATOM 262 CE LYS A 19 9.498 -4.696 2.295 1.00 0.00 C ATOM 263 NZ LYS A 19 10.461 -3.750 2.882 1.00 0.00 N ATOM 0 H LYS A 19 6.626 -5.839 -2.853 1.00 0.00 H new ATOM 0 HA LYS A 19 8.279 -3.950 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.993 -6.818 -1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.670 -6.330 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.812 -5.745 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.100 -6.932 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.806 -5.244 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.672 -3.968 0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.484 -4.318 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.554 -5.650 2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.250 -3.622 3.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.425 -4.124 2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.389 -2.834 2.395 1.00 0.00 H new ATOM 276 N ASP A 20 8.745 -3.279 -3.860 1.00 0.00 N ATOM 277 CA ASP A 20 9.319 -2.708 -5.079 1.00 0.00 C ATOM 278 C ASP A 20 9.269 -1.159 -5.131 1.00 0.00 C ATOM 279 O ASP A 20 10.031 -0.591 -5.918 1.00 0.00 O ATOM 280 CB ASP A 20 8.427 -3.287 -6.209 1.00 0.00 C ATOM 281 CG ASP A 20 8.856 -4.691 -6.648 1.00 0.00 C ATOM 282 OD1 ASP A 20 9.803 -4.905 -7.403 1.00 0.00 O ATOM 283 OD2 ASP A 20 8.066 -5.667 -6.099 1.00 0.00 O ATOM 0 H ASP A 20 7.912 -2.778 -3.550 1.00 0.00 H new ATOM 0 HA ASP A 20 10.377 -2.958 -5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.392 -3.319 -5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.459 -2.618 -7.069 1.00 0.00 H new ATOM 289 N ALA A 21 8.415 -0.459 -4.355 1.00 0.00 N ATOM 290 CA ALA A 21 8.318 1.007 -4.448 1.00 0.00 C ATOM 291 C ALA A 21 8.862 1.705 -3.184 1.00 0.00 C ATOM 292 O ALA A 21 10.070 1.939 -3.112 1.00 0.00 O ATOM 293 CB ALA A 21 6.871 1.344 -4.829 1.00 0.00 C ATOM 0 H ALA A 21 7.792 -0.881 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 21 8.965 1.406 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.758 2.425 -4.908 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.630 0.883 -5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.195 0.964 -4.063 1.00 0.00 H new ATOM 299 N GLY A 22 8.009 2.066 -2.217 1.00 0.00 N ATOM 300 CA GLY A 22 8.473 2.776 -1.012 1.00 0.00 C ATOM 301 C GLY A 22 7.851 2.238 0.271 1.00 0.00 C ATOM 302 O GLY A 22 8.399 1.357 0.932 1.00 0.00 O ATOM 0 H GLY A 22 7.006 1.882 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.558 2.696 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.237 3.836 -1.108 1.00 0.00 H new ATOM 306 N MET A 23 6.711 2.834 0.614 1.00 0.00 N ATOM 307 CA MET A 23 5.959 2.486 1.832 1.00 0.00 C ATOM 308 C MET A 23 4.466 2.612 1.508 1.00 0.00 C ATOM 309 O MET A 23 3.796 1.583 1.374 1.00 0.00 O ATOM 310 CB MET A 23 6.368 3.359 3.045 1.00 0.00 C ATOM 311 CG MET A 23 7.768 3.074 3.602 1.00 0.00 C ATOM 312 SD MET A 23 7.865 1.366 4.173 1.00 0.00 S ATOM 313 CE MET A 23 9.615 1.270 4.588 1.00 0.00 C ATOM 0 H MET A 23 6.277 3.572 0.060 1.00 0.00 H new ATOM 0 HA MET A 23 6.190 1.463 2.128 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.315 4.408 2.754 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.639 3.213 3.842 1.00 0.00 H new ATOM 0 HG2 MET A 23 8.519 3.252 2.832 1.00 0.00 H new ATOM 0 HG3 MET A 23 7.987 3.755 4.425 1.00 0.00 H new ATOM 0 HE1 MET A 23 9.846 0.272 4.960 1.00 0.00 H new ATOM 0 HE2 MET A 23 10.212 1.473 3.699 1.00 0.00 H new ATOM 0 HE3 MET A 23 9.848 2.007 5.357 1.00 0.00 H new ATOM 323 N ARG A 24 3.935 3.838 1.368 1.00 0.00 N ATOM 324 CA ARG A 24 2.489 3.990 1.103 1.00 0.00 C ATOM 325 C ARG A 24 2.057 5.293 0.373 1.00 0.00 C ATOM 326 O ARG A 24 2.836 6.156 -0.034 1.00 0.00 O ATOM 327 CB ARG A 24 1.753 3.839 2.468 1.00 0.00 C ATOM 328 CG ARG A 24 1.807 5.036 3.444 1.00 0.00 C ATOM 329 CD ARG A 24 0.708 6.094 3.231 1.00 0.00 C ATOM 330 NE ARG A 24 0.699 7.086 4.325 1.00 0.00 N ATOM 331 CZ ARG A 24 1.382 8.238 4.281 1.00 0.00 C ATOM 332 NH1 ARG A 24 2.144 8.590 3.251 1.00 0.00 N ATOM 333 NH2 ARG A 24 1.294 9.060 5.310 1.00 0.00 N ATOM 0 H ARG A 24 4.460 4.711 1.430 1.00 0.00 H new ATOM 0 HA ARG A 24 2.211 3.213 0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.705 3.619 2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.167 2.970 2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.735 4.658 4.464 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.780 5.519 3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.868 6.601 2.279 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.264 5.605 3.173 1.00 0.00 H new ATOM 0 HE ARG A 24 0.144 6.884 5.157 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.229 7.971 2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.644 9.479 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.716 8.812 6.113 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.804 9.943 5.302 1.00 0.00 H new ATOM 346 N PHE A 25 0.727 5.314 0.228 1.00 0.00 N ATOM 347 CA PHE A 25 -0.126 6.410 -0.299 1.00 0.00 C ATOM 348 C PHE A 25 -1.564 5.807 -0.354 1.00 0.00 C ATOM 349 O PHE A 25 -2.511 6.489 0.037 1.00 0.00 O ATOM 350 CB PHE A 25 0.406 7.117 -1.565 1.00 0.00 C ATOM 351 CG PHE A 25 -0.610 7.562 -2.621 1.00 0.00 C ATOM 352 CD1 PHE A 25 -1.534 8.541 -2.325 1.00 0.00 C ATOM 353 CD2 PHE A 25 -0.586 7.018 -3.884 1.00 0.00 C ATOM 354 CE1 PHE A 25 -2.440 8.948 -3.273 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.492 7.426 -4.832 1.00 0.00 C ATOM 356 CZ PHE A 25 -2.420 8.387 -4.525 1.00 0.00 C ATOM 0 H PHE A 25 0.165 4.505 0.494 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.122 7.282 0.355 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.964 7.998 -1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.117 6.447 -2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.545 8.990 -1.343 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.149 6.266 -4.131 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.168 9.709 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.473 6.990 -5.820 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.136 8.703 -5.269 1.00 0.00 H new ATOM 366 N GLY A 26 -1.736 4.559 -0.817 1.00 0.00 N ATOM 367 CA GLY A 26 -3.041 3.872 -0.837 1.00 0.00 C ATOM 368 C GLY A 26 -3.042 2.681 0.141 1.00 0.00 C ATOM 369 O GLY A 26 -1.957 2.186 0.446 1.00 0.00 O ATOM 0 H GLY A 26 -0.973 3.994 -1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.831 4.572 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.258 3.521 -1.846 1.00 0.00 H new ATOM 373 N LYS A 27 -4.253 2.220 0.540 1.00 0.00 N ATOM 374 CA LYS A 27 -4.500 1.134 1.547 1.00 0.00 C ATOM 375 C LYS A 27 -3.448 0.003 1.708 1.00 0.00 C ATOM 376 O LYS A 27 -2.674 -0.303 0.808 1.00 0.00 O ATOM 377 CB LYS A 27 -5.881 0.447 1.374 1.00 0.00 C ATOM 378 CG LYS A 27 -6.523 -0.007 2.716 1.00 0.00 C ATOM 379 CD LYS A 27 -6.550 -1.521 2.979 1.00 0.00 C ATOM 380 CE LYS A 27 -7.251 -1.916 4.287 1.00 0.00 C ATOM 381 NZ LYS A 27 -6.482 -1.507 5.475 1.00 0.00 N ATOM 0 H LYS A 27 -5.121 2.601 0.162 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.436 1.733 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.560 1.136 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.767 -0.420 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.984 0.473 3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.547 0.364 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.051 -2.015 2.147 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.526 -1.894 3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.239 -1.458 4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.399 -2.996 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.542 -2.250 6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.487 -1.361 5.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.873 -0.621 5.854 1.00 0.00 H new ATOM 394 N CYS A 28 -3.472 -0.657 2.868 1.00 0.00 N ATOM 395 CA CYS A 28 -2.581 -1.792 3.177 1.00 0.00 C ATOM 396 C CYS A 28 -3.352 -3.146 3.192 1.00 0.00 C ATOM 397 O CYS A 28 -3.849 -3.548 4.244 1.00 0.00 O ATOM 398 CB CYS A 28 -1.920 -1.443 4.518 1.00 0.00 C ATOM 399 SG CYS A 28 -3.178 -0.794 5.652 1.00 0.00 S ATOM 0 H CYS A 28 -4.111 -0.423 3.627 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.820 -1.937 2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.449 -2.328 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.133 -0.704 4.368 1.00 0.00 H new ATOM 404 N MET A 29 -3.453 -3.829 2.026 1.00 0.00 N ATOM 405 CA MET A 29 -4.147 -5.158 1.865 1.00 0.00 C ATOM 406 C MET A 29 -5.609 -4.985 1.399 1.00 0.00 C ATOM 407 O MET A 29 -6.395 -4.270 2.013 1.00 0.00 O ATOM 408 CB MET A 29 -4.111 -6.158 3.040 1.00 0.00 C ATOM 409 CG MET A 29 -2.706 -6.716 3.222 1.00 0.00 C ATOM 410 SD MET A 29 -2.753 -8.073 4.410 1.00 0.00 S ATOM 411 CE MET A 29 -1.659 -9.261 3.609 1.00 0.00 C ATOM 0 H MET A 29 -3.055 -3.481 1.154 1.00 0.00 H new ATOM 0 HA MET A 29 -3.523 -5.623 1.102 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.434 -5.664 3.956 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.811 -6.973 2.854 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.315 -7.067 2.267 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.034 -5.933 3.573 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.485 -10.104 4.278 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.121 -9.617 2.688 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.709 -8.781 3.376 1.00 0.00 H new ATOM 421 N ASN A 30 -5.956 -5.730 0.329 1.00 0.00 N ATOM 422 CA ASN A 30 -7.252 -5.612 -0.416 1.00 0.00 C ATOM 423 C ASN A 30 -6.721 -4.725 -1.561 1.00 0.00 C ATOM 424 O ASN A 30 -6.567 -5.146 -2.708 1.00 0.00 O ATOM 425 CB ASN A 30 -8.547 -5.036 0.227 1.00 0.00 C ATOM 426 CG ASN A 30 -8.980 -5.736 1.522 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.878 -6.953 1.670 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.485 -4.974 2.478 1.00 0.00 N ATOM 0 H ASN A 30 -5.341 -6.446 -0.058 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.680 -6.596 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.394 -3.977 0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.359 -5.105 -0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.797 -5.394 3.354 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.563 -3.966 2.339 1.00 0.00 H new ATOM 435 N ARG A 31 -6.413 -3.489 -1.158 1.00 0.00 N ATOM 436 CA ARG A 31 -5.677 -2.536 -1.964 1.00 0.00 C ATOM 437 C ARG A 31 -4.340 -2.619 -1.229 1.00 0.00 C ATOM 438 O ARG A 31 -4.190 -2.207 -0.082 1.00 0.00 O ATOM 439 CB ARG A 31 -6.300 -1.135 -1.906 1.00 0.00 C ATOM 440 CG ARG A 31 -5.398 0.125 -1.970 1.00 0.00 C ATOM 441 CD ARG A 31 -6.295 1.360 -2.172 1.00 0.00 C ATOM 442 NE ARG A 31 -5.612 2.665 -2.227 1.00 0.00 N ATOM 443 CZ ARG A 31 -6.146 3.758 -2.802 1.00 0.00 C ATOM 444 NH1 ARG A 31 -7.360 3.782 -3.330 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.431 4.868 -2.855 1.00 0.00 N ATOM 0 H ARG A 31 -6.678 -3.125 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.638 -2.736 -3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.012 -1.064 -2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.874 -1.075 -0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.820 0.223 -1.051 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.684 0.038 -2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.854 1.228 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.023 1.390 -1.361 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.686 2.744 -1.807 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.940 2.943 -3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.715 4.639 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.489 4.887 -2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.821 5.706 -3.287 1.00 0.00 H new ATOM 458 N LYS A 32 -3.373 -3.094 -1.978 1.00 0.00 N ATOM 459 CA LYS A 32 -1.981 -3.248 -1.507 1.00 0.00 C ATOM 460 C LYS A 32 -1.460 -1.937 -2.095 1.00 0.00 C ATOM 461 O LYS A 32 -1.709 -1.527 -3.236 1.00 0.00 O ATOM 462 CB LYS A 32 -1.299 -4.555 -1.934 1.00 0.00 C ATOM 463 CG LYS A 32 -2.034 -5.759 -1.309 1.00 0.00 C ATOM 464 CD LYS A 32 -1.814 -7.060 -2.085 1.00 0.00 C ATOM 465 CE LYS A 32 -2.745 -7.249 -3.293 1.00 0.00 C ATOM 466 NZ LYS A 32 -4.143 -7.479 -2.887 1.00 0.00 N ATOM 0 H LYS A 32 -3.513 -3.393 -2.943 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.810 -3.368 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.303 -4.639 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.256 -4.551 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.694 -5.893 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.102 -5.544 -1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.781 -7.091 -2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.948 -7.901 -1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.694 -6.366 -3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.398 -8.093 -3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.592 -8.143 -3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.164 -7.880 -1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.660 -6.577 -2.897 1.00 0.00 H new ATOM 479 N CYS A 33 -0.773 -1.276 -1.177 1.00 0.00 N ATOM 480 CA CYS A 33 -0.473 0.136 -1.250 1.00 0.00 C ATOM 481 C CYS A 33 -0.164 0.697 -2.607 1.00 0.00 C ATOM 482 O CYS A 33 0.440 0.084 -3.493 1.00 0.00 O ATOM 483 CB CYS A 33 0.656 0.558 -0.258 1.00 0.00 C ATOM 484 SG CYS A 33 0.160 0.445 1.491 1.00 0.00 S ATOM 0 H CYS A 33 -0.401 -1.724 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.427 0.576 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.529 -0.074 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.958 1.582 -0.477 1.00 0.00 H new ATOM 489 N HIS A 34 -0.552 1.966 -2.668 1.00 0.00 N ATOM 490 CA HIS A 34 -0.218 2.775 -3.857 1.00 0.00 C ATOM 491 C HIS A 34 0.995 3.377 -3.138 1.00 0.00 C ATOM 492 O HIS A 34 0.932 4.389 -2.454 1.00 0.00 O ATOM 493 CB HIS A 34 -1.339 3.750 -4.271 1.00 0.00 C ATOM 494 CG HIS A 34 -2.607 3.074 -4.817 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.240 1.979 -4.231 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.404 3.595 -5.851 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.401 1.956 -4.969 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.573 2.861 -5.982 1.00 0.00 N ATOM 0 H HIS A 34 -1.079 2.452 -1.943 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.061 2.313 -4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.610 4.358 -3.408 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.950 4.429 -5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.142 4.448 -6.459 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.170 1.230 -4.751 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.342 2.965 -6.644 1.00 0.00 H new ATOM 506 N CYS A 35 2.107 2.651 -3.300 1.00 0.00 N ATOM 507 CA CYS A 35 3.307 2.849 -2.488 1.00 0.00 C ATOM 508 C CYS A 35 4.219 3.888 -3.148 1.00 0.00 C ATOM 509 O CYS A 35 5.118 3.599 -3.933 1.00 0.00 O ATOM 510 CB CYS A 35 3.831 1.388 -2.318 1.00 0.00 C ATOM 511 SG CYS A 35 3.634 0.417 -3.854 1.00 0.00 S ATOM 0 H CYS A 35 2.198 1.912 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 35 3.183 3.292 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.883 1.409 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.291 0.900 -1.507 1.00 0.00 H new ATOM 516 N THR A 36 3.868 5.144 -2.833 1.00 0.00 N ATOM 517 CA THR A 36 4.561 6.325 -3.393 1.00 0.00 C ATOM 518 C THR A 36 4.746 7.344 -2.241 1.00 0.00 C ATOM 519 O THR A 36 3.881 8.206 -2.061 1.00 0.00 O ATOM 520 CB THR A 36 3.764 6.923 -4.585 1.00 0.00 C ATOM 521 OG1 THR A 36 2.481 7.368 -4.160 1.00 0.00 O ATOM 522 CG2 THR A 36 3.549 5.929 -5.732 1.00 0.00 C ATOM 0 H THR A 36 3.108 5.373 -2.193 1.00 0.00 H new ATOM 0 HA THR A 36 5.536 6.049 -3.794 1.00 0.00 H new ATOM 0 HB THR A 36 4.372 7.751 -4.950 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.545 7.732 -3.252 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.986 6.412 -6.531 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.515 5.602 -6.116 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.993 5.066 -5.366 1.00 0.00 H new ATOM 530 N PRO A 37 5.832 7.324 -1.443 1.00 0.00 N ATOM 531 CA PRO A 37 5.982 8.253 -0.310 1.00 0.00 C ATOM 532 C PRO A 37 6.692 9.556 -0.725 1.00 0.00 C ATOM 533 O PRO A 37 7.824 9.556 -1.211 1.00 0.00 O ATOM 534 CB PRO A 37 6.782 7.420 0.703 1.00 0.00 C ATOM 535 CG PRO A 37 7.041 6.061 0.052 1.00 0.00 C ATOM 536 CD PRO A 37 6.829 6.250 -1.443 1.00 0.00 C ATOM 0 HA PRO A 37 5.035 8.605 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.721 7.914 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.225 7.303 1.633 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.055 5.718 0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.362 5.306 0.448 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.746 6.537 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.462 5.345 -1.926 1.00 0.00 H new HETATM 544 N NH2 A 38 6.037 10.690 -0.540 1.00 0.00 N TER 547 NH2 A 38