USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 13 GLN : amide:sc=-0.00122 K(o=-0.0012,f=-0.71) USER MOD Single : A 5 ASN : amide:sc= 0.192 K(o=0.19,f=-1.7) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.188 USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= -0.0135 (180deg=-0.166) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 173:sc= -0.0251 (180deg=-0.0888) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00336 (180deg=-0.136) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.81 K(o=-1.8,f=-3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 36 THR OG1 : rot -140:sc= -0.101 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.374 -1.315 6.193 1.00 0.00 N ATOM 26 CA GLU A 3 -3.960 -1.045 4.880 1.00 0.00 C ATOM 27 C GLU A 3 -4.843 0.188 4.930 1.00 0.00 C ATOM 28 O GLU A 3 -5.670 0.355 5.826 1.00 0.00 O ATOM 29 CB GLU A 3 -4.688 -2.295 4.359 1.00 0.00 C ATOM 30 CG GLU A 3 -5.871 -2.807 5.197 1.00 0.00 C ATOM 31 CD GLU A 3 -7.201 -2.167 4.820 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.944 -1.620 5.634 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.461 -2.275 3.480 1.00 0.00 O ATOM 0 HA GLU A 3 -3.168 -0.821 4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.051 -2.083 3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.959 -3.101 4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.950 -3.888 5.079 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.670 -2.616 6.251 1.00 0.00 H new ATOM 41 N ILE A 4 -4.646 1.044 3.939 1.00 0.00 N ATOM 42 CA ILE A 4 -5.427 2.280 3.854 1.00 0.00 C ATOM 43 C ILE A 4 -6.655 1.970 3.008 1.00 0.00 C ATOM 44 O ILE A 4 -6.808 0.837 2.551 1.00 0.00 O ATOM 45 CB ILE A 4 -4.550 3.420 3.320 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.929 3.111 1.949 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.477 3.698 4.378 1.00 0.00 C ATOM 48 CD1 ILE A 4 -3.156 4.301 1.384 1.00 0.00 C ATOM 0 H ILE A 4 -3.965 0.914 3.191 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.771 2.630 4.827 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.167 4.303 3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.260 2.255 2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.717 2.827 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.830 4.505 4.036 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.955 3.988 5.314 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.882 2.799 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.736 4.034 0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.830 5.150 1.267 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.350 4.569 2.067 1.00 0.00 H new ATOM 60 N ASN A 5 -7.507 2.967 2.779 1.00 0.00 N ATOM 61 CA ASN A 5 -8.724 2.746 1.979 1.00 0.00 C ATOM 62 C ASN A 5 -8.606 3.093 0.503 1.00 0.00 C ATOM 63 O ASN A 5 -9.606 3.370 -0.157 1.00 0.00 O ATOM 64 CB ASN A 5 -9.852 3.569 2.595 1.00 0.00 C ATOM 65 CG ASN A 5 -9.541 5.055 2.531 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.726 5.582 3.287 1.00 0.00 O ATOM 67 ND2 ASN A 5 -10.195 5.753 1.621 1.00 0.00 N ATOM 0 H ASN A 5 -7.388 3.919 3.125 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.916 1.673 2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.784 3.366 2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -10.001 3.269 3.632 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.030 6.756 1.532 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.865 5.290 1.007 1.00 0.00 H new ATOM 74 N VAL A 6 -7.385 3.080 0.005 1.00 0.00 N ATOM 75 CA VAL A 6 -7.148 3.392 -1.410 1.00 0.00 C ATOM 76 C VAL A 6 -7.072 2.048 -2.120 1.00 0.00 C ATOM 77 O VAL A 6 -6.419 1.116 -1.653 1.00 0.00 O ATOM 78 CB VAL A 6 -5.852 4.182 -1.601 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.690 4.642 -3.049 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.824 5.437 -0.726 1.00 0.00 C ATOM 0 H VAL A 6 -6.546 2.861 0.542 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.944 4.019 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.044 3.506 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.760 5.200 -3.151 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.666 3.773 -3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.529 5.281 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.889 5.973 -0.888 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.662 6.082 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.901 5.151 0.323 1.00 0.00 H new ATOM 90 N LYS A 7 -7.759 1.951 -3.243 1.00 0.00 N ATOM 91 CA LYS A 7 -7.751 0.700 -4.004 1.00 0.00 C ATOM 92 C LYS A 7 -6.593 0.734 -4.987 1.00 0.00 C ATOM 93 O LYS A 7 -6.587 1.537 -5.919 1.00 0.00 O ATOM 94 CB LYS A 7 -9.065 0.558 -4.772 1.00 0.00 C ATOM 95 CG LYS A 7 -10.254 0.384 -3.828 1.00 0.00 C ATOM 96 CD LYS A 7 -11.531 0.148 -4.629 1.00 0.00 C ATOM 97 CE LYS A 7 -12.721 -0.034 -3.692 1.00 0.00 C ATOM 98 NZ LYS A 7 -13.943 -0.260 -4.478 1.00 0.00 N ATOM 0 H LYS A 7 -8.320 2.701 -3.648 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.640 -0.145 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.220 1.439 -5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.004 -0.299 -5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.076 -0.457 -3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.366 1.271 -3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.711 0.991 -5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.416 -0.736 -5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.545 -0.878 -3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.840 0.849 -3.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.751 -0.383 -3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.114 0.558 -5.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.829 -1.115 -5.059 1.00 0.00 H new ATOM 111 N CYS A 8 -5.618 -0.143 -4.793 1.00 0.00 N ATOM 112 CA CYS A 8 -4.474 -0.156 -5.707 1.00 0.00 C ATOM 113 C CYS A 8 -4.721 -1.018 -6.924 1.00 0.00 C ATOM 114 O CYS A 8 -5.437 -2.018 -6.906 1.00 0.00 O ATOM 115 CB CYS A 8 -3.214 -0.680 -5.029 1.00 0.00 C ATOM 116 SG CYS A 8 -3.526 -2.248 -4.197 1.00 0.00 S ATOM 0 H CYS A 8 -5.589 -0.833 -4.042 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.339 0.882 -6.010 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.426 -0.809 -5.771 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.855 0.053 -4.307 1.00 0.00 H new ATOM 121 N SER A 9 -4.093 -0.566 -7.991 1.00 0.00 N ATOM 122 CA SER A 9 -4.200 -1.266 -9.270 1.00 0.00 C ATOM 123 C SER A 9 -2.977 -2.163 -9.366 1.00 0.00 C ATOM 124 O SER A 9 -2.918 -3.130 -10.124 1.00 0.00 O ATOM 125 CB SER A 9 -4.197 -0.246 -10.405 1.00 0.00 C ATOM 126 OG SER A 9 -5.326 0.607 -10.285 1.00 0.00 O ATOM 0 H SER A 9 -3.509 0.270 -8.007 1.00 0.00 H new ATOM 0 HA SER A 9 -5.119 -1.848 -9.341 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.280 0.342 -10.376 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.217 -0.758 -11.367 1.00 0.00 H new ATOM 0 HG SER A 9 -5.320 1.262 -11.014 1.00 0.00 H new ATOM 132 N GLY A 10 -1.983 -1.817 -8.568 1.00 0.00 N ATOM 133 CA GLY A 10 -0.750 -2.597 -8.567 1.00 0.00 C ATOM 134 C GLY A 10 0.153 -2.062 -7.476 1.00 0.00 C ATOM 135 O GLY A 10 -0.147 -1.028 -6.881 1.00 0.00 O ATOM 0 H GLY A 10 -1.998 -1.024 -7.927 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.968 -3.651 -8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.256 -2.527 -9.536 1.00 0.00 H new ATOM 139 N SER A 11 1.217 -2.797 -7.173 1.00 0.00 N ATOM 140 CA SER A 11 2.147 -2.333 -6.130 1.00 0.00 C ATOM 141 C SER A 11 2.758 -0.923 -6.368 1.00 0.00 C ATOM 142 O SER A 11 2.894 -0.232 -5.358 1.00 0.00 O ATOM 143 CB SER A 11 3.123 -3.443 -5.759 1.00 0.00 C ATOM 144 OG SER A 11 4.042 -3.720 -6.803 1.00 0.00 O ATOM 0 H SER A 11 1.459 -3.686 -7.611 1.00 0.00 H new ATOM 0 HA SER A 11 1.563 -2.134 -5.231 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.671 -3.157 -4.861 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.566 -4.348 -5.518 1.00 0.00 H new ATOM 0 HG SER A 11 4.650 -4.436 -6.523 1.00 0.00 H new ATOM 150 N PRO A 12 3.053 -0.307 -7.548 1.00 0.00 N ATOM 151 CA PRO A 12 3.607 1.059 -7.527 1.00 0.00 C ATOM 152 C PRO A 12 2.557 2.123 -7.142 1.00 0.00 C ATOM 153 O PRO A 12 2.908 3.248 -6.789 1.00 0.00 O ATOM 154 CB PRO A 12 4.132 1.291 -8.939 1.00 0.00 C ATOM 155 CG PRO A 12 4.617 -0.089 -9.343 1.00 0.00 C ATOM 156 CD PRO A 12 3.551 -1.004 -8.753 1.00 0.00 C ATOM 0 HA PRO A 12 4.386 1.152 -6.770 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.352 1.658 -9.606 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.938 2.025 -8.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.686 -0.193 -10.426 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.606 -0.305 -8.938 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.745 -1.178 -9.466 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.968 -1.978 -8.498 1.00 0.00 H new ATOM 164 N GLN A 13 1.256 1.806 -7.213 1.00 0.00 N ATOM 165 CA GLN A 13 0.220 2.772 -6.841 1.00 0.00 C ATOM 166 C GLN A 13 -0.009 2.669 -5.319 1.00 0.00 C ATOM 167 O GLN A 13 -0.601 3.553 -4.701 1.00 0.00 O ATOM 168 CB GLN A 13 -1.055 2.436 -7.613 1.00 0.00 C ATOM 169 CG GLN A 13 -2.154 3.467 -7.363 1.00 0.00 C ATOM 170 CD GLN A 13 -3.369 3.165 -8.225 1.00 0.00 C ATOM 171 OE1 GLN A 13 -4.424 2.761 -7.739 1.00 0.00 O ATOM 172 NE2 GLN A 13 -3.230 3.359 -9.523 1.00 0.00 N ATOM 0 H GLN A 13 0.902 0.900 -7.521 1.00 0.00 H new ATOM 0 HA GLN A 13 0.517 3.792 -7.086 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.834 2.391 -8.679 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.409 1.448 -7.319 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.436 3.459 -6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.781 4.467 -7.586 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.342 3.695 -9.896 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.010 3.173 -10.153 1.00 0.00 H new ATOM 181 N CYS A 14 0.463 1.591 -4.697 1.00 0.00 N ATOM 182 CA CYS A 14 0.289 1.429 -3.253 1.00 0.00 C ATOM 183 C CYS A 14 1.417 2.252 -2.643 1.00 0.00 C ATOM 184 O CYS A 14 1.236 2.908 -1.616 1.00 0.00 O ATOM 185 CB CYS A 14 0.517 -0.049 -2.892 1.00 0.00 C ATOM 186 SG CYS A 14 0.130 -0.418 -1.172 1.00 0.00 S ATOM 0 H CYS A 14 0.960 0.829 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.699 1.733 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.097 -0.675 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.557 -0.310 -3.089 1.00 0.00 H new ATOM 191 N LEU A 15 2.576 2.099 -3.290 1.00 0.00 N ATOM 192 CA LEU A 15 3.827 2.774 -2.919 1.00 0.00 C ATOM 193 C LEU A 15 3.680 4.238 -2.544 1.00 0.00 C ATOM 194 O LEU A 15 4.084 4.632 -1.449 1.00 0.00 O ATOM 195 CB LEU A 15 4.856 2.560 -4.040 1.00 0.00 C ATOM 196 CG LEU A 15 6.279 3.048 -3.735 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.949 2.221 -2.638 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.112 2.916 -5.007 1.00 0.00 C ATOM 0 H LEU A 15 2.675 1.491 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 15 4.177 2.315 -1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.898 1.496 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.501 3.068 -4.937 1.00 0.00 H new ATOM 0 HG LEU A 15 6.217 4.081 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.954 2.603 -2.457 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.363 2.290 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.008 1.179 -2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.129 3.258 -4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.134 1.872 -5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.669 3.523 -5.796 1.00 0.00 H new ATOM 210 N LYS A 16 3.238 4.994 -3.550 1.00 0.00 N ATOM 211 CA LYS A 16 3.014 6.451 -3.416 1.00 0.00 C ATOM 212 C LYS A 16 2.320 6.871 -2.091 1.00 0.00 C ATOM 213 O LYS A 16 2.930 7.665 -1.377 1.00 0.00 O ATOM 214 CB LYS A 16 2.440 7.068 -4.707 1.00 0.00 C ATOM 215 CG LYS A 16 3.413 6.958 -5.886 1.00 0.00 C ATOM 216 CD LYS A 16 2.819 7.500 -7.191 1.00 0.00 C ATOM 217 CE LYS A 16 2.566 9.010 -7.189 1.00 0.00 C ATOM 218 NZ LYS A 16 3.821 9.750 -6.992 1.00 0.00 N ATOM 0 H LYS A 16 3.024 4.626 -4.477 1.00 0.00 H new ATOM 0 HA LYS A 16 3.995 6.912 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.506 6.568 -4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.202 8.117 -4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.326 7.505 -5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.694 5.914 -6.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.494 7.258 -8.012 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.878 6.986 -7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.107 9.308 -8.132 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.861 9.264 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.665 10.758 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.138 9.640 -6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.549 9.376 -7.634 1.00 0.00 H new ATOM 231 N PRO A 17 1.154 6.401 -1.615 1.00 0.00 N ATOM 232 CA PRO A 17 0.651 6.903 -0.342 1.00 0.00 C ATOM 233 C PRO A 17 1.440 6.284 0.811 1.00 0.00 C ATOM 234 O PRO A 17 1.698 6.970 1.796 1.00 0.00 O ATOM 235 CB PRO A 17 -0.826 6.506 -0.350 1.00 0.00 C ATOM 236 CG PRO A 17 -0.936 5.361 -1.355 1.00 0.00 C ATOM 237 CD PRO A 17 0.122 5.706 -2.396 1.00 0.00 C ATOM 0 HA PRO A 17 0.762 7.979 -0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.153 6.191 0.641 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.456 7.346 -0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.741 4.396 -0.888 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.931 5.307 -1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.517 4.812 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.282 6.342 -3.184 1.00 0.00 H new ATOM 245 N CYS A 18 1.725 4.979 0.728 1.00 0.00 N ATOM 246 CA CYS A 18 2.488 4.245 1.763 1.00 0.00 C ATOM 247 C CYS A 18 3.735 4.916 2.349 1.00 0.00 C ATOM 248 O CYS A 18 3.965 4.913 3.555 1.00 0.00 O ATOM 249 CB CYS A 18 2.953 2.888 1.238 1.00 0.00 C ATOM 250 SG CYS A 18 1.586 1.741 0.971 1.00 0.00 S ATOM 0 H CYS A 18 1.436 4.395 -0.057 1.00 0.00 H new ATOM 0 HA CYS A 18 1.754 4.190 2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.491 3.030 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.656 2.450 1.946 1.00 0.00 H new ATOM 255 N LYS A 19 4.545 5.515 1.491 1.00 0.00 N ATOM 256 CA LYS A 19 5.763 6.167 1.982 1.00 0.00 C ATOM 257 C LYS A 19 5.506 7.568 2.529 1.00 0.00 C ATOM 258 O LYS A 19 6.331 8.099 3.272 1.00 0.00 O ATOM 259 CB LYS A 19 6.748 6.211 0.812 1.00 0.00 C ATOM 260 CG LYS A 19 8.144 6.653 1.247 1.00 0.00 C ATOM 261 CD LYS A 19 9.109 6.591 0.067 1.00 0.00 C ATOM 262 CE LYS A 19 10.506 7.029 0.497 1.00 0.00 C ATOM 263 NZ LYS A 19 11.423 6.965 -0.650 1.00 0.00 N ATOM 0 H LYS A 19 4.396 5.567 0.483 1.00 0.00 H new ATOM 0 HA LYS A 19 6.165 5.599 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.808 5.224 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.374 6.895 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.105 7.668 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.502 6.012 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.145 5.576 -0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.751 7.234 -0.737 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.473 8.044 0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.868 6.386 1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.373 7.264 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.464 5.989 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.082 7.596 -1.403 1.00 0.00 H new ATOM 276 N ASP A 20 4.346 8.144 2.215 1.00 0.00 N ATOM 277 CA ASP A 20 4.018 9.492 2.706 1.00 0.00 C ATOM 278 C ASP A 20 3.239 9.403 4.006 1.00 0.00 C ATOM 279 O ASP A 20 3.070 10.348 4.777 1.00 0.00 O ATOM 280 CB ASP A 20 3.210 10.232 1.643 1.00 0.00 C ATOM 281 CG ASP A 20 2.876 11.642 2.102 1.00 0.00 C ATOM 282 OD1 ASP A 20 3.729 12.476 2.406 1.00 0.00 O ATOM 283 OD2 ASP A 20 1.525 11.863 2.135 1.00 0.00 O ATOM 0 H ASP A 20 3.627 7.713 1.635 1.00 0.00 H new ATOM 0 HA ASP A 20 4.939 10.042 2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.776 10.272 0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.290 9.686 1.433 1.00 0.00 H new ATOM 289 N ALA A 21 2.767 8.199 4.207 1.00 0.00 N ATOM 290 CA ALA A 21 1.983 7.865 5.395 1.00 0.00 C ATOM 291 C ALA A 21 2.837 7.425 6.583 1.00 0.00 C ATOM 292 O ALA A 21 2.312 7.097 7.646 1.00 0.00 O ATOM 293 CB ALA A 21 0.981 6.774 5.016 1.00 0.00 C ATOM 0 H ALA A 21 2.907 7.420 3.564 1.00 0.00 H new ATOM 0 HA ALA A 21 1.469 8.768 5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.384 6.509 5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.325 7.141 4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.518 5.894 4.663 1.00 0.00 H new ATOM 299 N GLY A 22 4.151 7.404 6.440 1.00 0.00 N ATOM 300 CA GLY A 22 4.971 6.982 7.571 1.00 0.00 C ATOM 301 C GLY A 22 4.943 5.467 7.620 1.00 0.00 C ATOM 302 O GLY A 22 4.678 4.848 8.649 1.00 0.00 O ATOM 0 H GLY A 22 4.659 7.661 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.993 7.342 7.458 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.586 7.402 8.500 1.00 0.00 H new ATOM 306 N MET A 23 5.254 4.861 6.487 1.00 0.00 N ATOM 307 CA MET A 23 5.250 3.396 6.429 1.00 0.00 C ATOM 308 C MET A 23 6.267 3.019 5.340 1.00 0.00 C ATOM 309 O MET A 23 6.705 3.881 4.579 1.00 0.00 O ATOM 310 CB MET A 23 3.766 2.999 6.296 1.00 0.00 C ATOM 311 CG MET A 23 3.471 1.508 6.215 1.00 0.00 C ATOM 312 SD MET A 23 4.561 0.549 7.264 1.00 0.00 S ATOM 313 CE MET A 23 3.964 1.097 8.846 1.00 0.00 C ATOM 0 H MET A 23 5.505 5.334 5.619 1.00 0.00 H new ATOM 0 HA MET A 23 5.591 2.827 7.294 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.225 3.409 7.149 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.363 3.476 5.403 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.436 1.327 6.506 1.00 0.00 H new ATOM 0 HG3 MET A 23 3.575 1.174 5.183 1.00 0.00 H new ATOM 0 HE1 MET A 23 4.439 0.515 9.636 1.00 0.00 H new ATOM 0 HE2 MET A 23 4.203 2.152 8.979 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.884 0.960 8.894 1.00 0.00 H new ATOM 323 N ARG A 24 6.696 1.762 5.269 1.00 0.00 N ATOM 324 CA ARG A 24 7.677 1.395 4.253 1.00 0.00 C ATOM 325 C ARG A 24 7.112 1.261 2.837 1.00 0.00 C ATOM 326 O ARG A 24 6.581 2.202 2.248 1.00 0.00 O ATOM 327 CB ARG A 24 8.452 0.216 4.873 1.00 0.00 C ATOM 328 CG ARG A 24 9.904 0.137 4.392 1.00 0.00 C ATOM 329 CD ARG A 24 10.642 -0.991 5.107 1.00 0.00 C ATOM 330 NE ARG A 24 12.025 -1.040 4.632 1.00 0.00 N ATOM 331 CZ ARG A 24 12.849 -1.951 5.124 1.00 0.00 C ATOM 332 NH1 ARG A 24 12.437 -2.814 6.035 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.098 -1.999 4.699 1.00 0.00 N ATOM 0 H ARG A 24 6.393 1.004 5.880 1.00 0.00 H new ATOM 0 HA ARG A 24 8.388 2.189 4.024 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.439 0.310 5.959 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.942 -0.716 4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.928 -0.030 3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.408 1.085 4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.621 -0.829 6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.146 -1.943 4.918 1.00 0.00 H new ATOM 0 HE ARG A 24 12.351 -0.378 3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.473 -2.783 6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.083 -3.511 6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.423 -1.336 3.995 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.738 -2.699 5.074 1.00 0.00 H new ATOM 346 N PHE A 25 7.243 0.079 2.293 1.00 0.00 N ATOM 347 CA PHE A 25 6.763 -0.185 0.935 1.00 0.00 C ATOM 348 C PHE A 25 5.257 -0.345 0.806 1.00 0.00 C ATOM 349 O PHE A 25 4.507 -0.392 1.776 1.00 0.00 O ATOM 350 CB PHE A 25 7.451 -1.441 0.406 1.00 0.00 C ATOM 351 CG PHE A 25 8.923 -1.419 0.741 1.00 0.00 C ATOM 352 CD1 PHE A 25 9.721 -0.491 0.196 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.432 -2.330 1.582 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.027 -0.472 0.492 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.739 -2.312 1.878 1.00 0.00 C ATOM 356 CZ PHE A 25 11.536 -1.383 1.333 1.00 0.00 C ATOM 0 H PHE A 25 7.674 -0.721 2.756 1.00 0.00 H new ATOM 0 HA PHE A 25 7.014 0.699 0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.987 -2.327 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.319 -1.508 -0.674 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.311 0.242 -0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.789 -3.078 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.670 0.277 0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.150 -3.046 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.589 -1.368 1.572 1.00 0.00 H new ATOM 366 N GLY A 26 4.848 -0.447 -0.447 1.00 0.00 N ATOM 367 CA GLY A 26 3.431 -0.604 -0.775 1.00 0.00 C ATOM 368 C GLY A 26 3.149 -1.947 -1.408 1.00 0.00 C ATOM 369 O GLY A 26 3.463 -2.144 -2.582 1.00 0.00 O ATOM 0 H GLY A 26 5.470 -0.425 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.834 -0.496 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.125 0.191 -1.456 1.00 0.00 H new ATOM 373 N LYS A 27 2.566 -2.851 -0.623 1.00 0.00 N ATOM 374 CA LYS A 27 2.258 -4.188 -1.172 1.00 0.00 C ATOM 375 C LYS A 27 0.805 -4.225 -1.626 1.00 0.00 C ATOM 376 O LYS A 27 -0.116 -4.215 -0.812 1.00 0.00 O ATOM 377 CB LYS A 27 2.576 -5.304 -0.174 1.00 0.00 C ATOM 378 CG LYS A 27 2.580 -6.654 -0.885 1.00 0.00 C ATOM 379 CD LYS A 27 2.932 -7.767 0.101 1.00 0.00 C ATOM 380 CE LYS A 27 2.859 -9.143 -0.558 1.00 0.00 C ATOM 381 NZ LYS A 27 3.884 -9.271 -1.604 1.00 0.00 N ATOM 0 H LYS A 27 2.304 -2.703 0.352 1.00 0.00 H new ATOM 0 HA LYS A 27 2.898 -4.368 -2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.547 -5.124 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.837 -5.308 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.601 -6.844 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.301 -6.641 -1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.936 -7.603 0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.249 -7.732 0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.000 -9.920 0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.870 -9.293 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.933 -10.260 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.637 -8.660 -2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.808 -8.984 -1.222 1.00 0.00 H new ATOM 394 N CYS A 28 0.557 -4.268 -2.925 1.00 0.00 N ATOM 395 CA CYS A 28 -0.843 -4.302 -3.346 1.00 0.00 C ATOM 396 C CYS A 28 -1.409 -5.680 -3.057 1.00 0.00 C ATOM 397 O CYS A 28 -0.731 -6.695 -3.211 1.00 0.00 O ATOM 398 CB CYS A 28 -1.008 -3.951 -4.816 1.00 0.00 C ATOM 399 SG CYS A 28 -2.750 -3.773 -5.241 1.00 0.00 S ATOM 0 H CYS A 28 1.254 -4.280 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.392 -3.548 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.479 -3.023 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.556 -4.728 -5.433 1.00 0.00 H new ATOM 404 N MET A 29 -2.656 -5.722 -2.626 1.00 0.00 N ATOM 405 CA MET A 29 -3.251 -7.028 -2.331 1.00 0.00 C ATOM 406 C MET A 29 -4.770 -6.937 -2.371 1.00 0.00 C ATOM 407 O MET A 29 -5.373 -6.154 -1.635 1.00 0.00 O ATOM 408 CB MET A 29 -2.778 -7.490 -0.953 1.00 0.00 C ATOM 409 CG MET A 29 -2.415 -8.972 -0.976 1.00 0.00 C ATOM 410 SD MET A 29 -3.810 -9.936 -1.574 1.00 0.00 S ATOM 411 CE MET A 29 -3.075 -11.577 -1.490 1.00 0.00 C ATOM 0 H MET A 29 -3.259 -4.913 -2.475 1.00 0.00 H new ATOM 0 HA MET A 29 -2.936 -7.752 -3.083 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.913 -6.903 -0.645 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.562 -7.314 -0.216 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.549 -9.133 -1.618 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.136 -9.302 0.025 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.800 -12.318 -1.827 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.194 -11.614 -2.131 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.785 -11.794 -0.462 1.00 0.00 H new ATOM 421 N ASN A 30 -5.362 -7.717 -3.280 1.00 0.00 N ATOM 422 CA ASN A 30 -6.827 -7.755 -3.455 1.00 0.00 C ATOM 423 C ASN A 30 -7.431 -6.384 -3.740 1.00 0.00 C ATOM 424 O ASN A 30 -8.453 -6.023 -3.158 1.00 0.00 O ATOM 425 CB ASN A 30 -7.493 -8.318 -2.199 1.00 0.00 C ATOM 426 CG ASN A 30 -7.021 -9.724 -1.859 1.00 0.00 C ATOM 427 OD1 ASN A 30 -6.560 -9.996 -0.752 1.00 0.00 O ATOM 428 ND2 ASN A 30 -7.147 -10.643 -2.798 1.00 0.00 N ATOM 0 H ASN A 30 -4.852 -8.335 -3.911 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.012 -8.393 -4.319 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.287 -7.657 -1.357 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.574 -8.327 -2.340 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.859 -11.604 -2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.532 -10.392 -3.709 1.00 0.00 H new ATOM 435 N ARG A 31 -6.767 -5.612 -4.598 1.00 0.00 N ATOM 436 CA ARG A 31 -7.235 -4.266 -4.949 1.00 0.00 C ATOM 437 C ARG A 31 -7.275 -3.349 -3.723 1.00 0.00 C ATOM 438 O ARG A 31 -8.181 -2.530 -3.586 1.00 0.00 O ATOM 439 CB ARG A 31 -8.583 -4.281 -5.677 1.00 0.00 C ATOM 440 CG ARG A 31 -8.499 -5.047 -6.996 1.00 0.00 C ATOM 441 CD ARG A 31 -9.830 -4.967 -7.738 1.00 0.00 C ATOM 442 NE ARG A 31 -9.725 -5.702 -8.998 1.00 0.00 N ATOM 443 CZ ARG A 31 -10.773 -5.762 -9.805 1.00 0.00 C ATOM 444 NH1 ARG A 31 -11.908 -5.167 -9.484 1.00 0.00 N ATOM 445 NH2 ARG A 31 -10.682 -6.424 -10.944 1.00 0.00 N ATOM 0 H ARG A 31 -5.904 -5.892 -5.064 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.506 -3.859 -5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.338 -4.738 -5.037 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.905 -3.258 -5.869 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.704 -4.633 -7.615 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.243 -6.089 -6.804 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.627 -5.386 -7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.090 -3.926 -7.931 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.852 -6.164 -9.253 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.984 -4.654 -8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.708 -5.221 -10.114 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.808 -6.885 -11.197 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.486 -6.474 -11.570 1.00 0.00 H new ATOM 458 N LYS A 32 -6.301 -3.465 -2.820 1.00 0.00 N ATOM 459 CA LYS A 32 -6.287 -2.613 -1.628 1.00 0.00 C ATOM 460 C LYS A 32 -4.823 -2.447 -1.250 1.00 0.00 C ATOM 461 O LYS A 32 -4.071 -3.416 -1.167 1.00 0.00 O ATOM 462 CB LYS A 32 -7.009 -3.266 -0.445 1.00 0.00 C ATOM 463 CG LYS A 32 -8.531 -3.112 -0.515 1.00 0.00 C ATOM 464 CD LYS A 32 -9.234 -3.639 0.737 1.00 0.00 C ATOM 465 CE LYS A 32 -9.143 -5.160 0.857 1.00 0.00 C ATOM 466 NZ LYS A 32 -9.937 -5.610 2.009 1.00 0.00 N ATOM 0 H LYS A 32 -5.526 -4.125 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.792 -1.672 -1.845 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.758 -4.326 -0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.647 -2.824 0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.780 -2.060 -0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.906 -3.644 -1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.790 -3.180 1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.282 -3.341 0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.509 -5.630 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.103 -5.464 0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.875 -6.645 2.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.568 -5.172 2.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.930 -5.332 1.876 1.00 0.00 H new ATOM 479 N CYS A 33 -4.392 -1.221 -1.020 1.00 0.00 N ATOM 480 CA CYS A 33 -2.997 -1.024 -0.659 1.00 0.00 C ATOM 481 C CYS A 33 -2.700 -1.483 0.747 1.00 0.00 C ATOM 482 O CYS A 33 -3.117 -0.888 1.738 1.00 0.00 O ATOM 483 CB CYS A 33 -2.780 0.467 -0.729 1.00 0.00 C ATOM 484 SG CYS A 33 -1.089 0.943 -0.398 1.00 0.00 S ATOM 0 H CYS A 33 -4.960 -0.375 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.351 -1.597 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.065 0.824 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.437 0.958 -0.011 1.00 0.00 H new ATOM 489 N HIS A 34 -2.019 -2.604 0.762 1.00 0.00 N ATOM 490 CA HIS A 34 -1.620 -3.215 2.036 1.00 0.00 C ATOM 491 C HIS A 34 -0.175 -2.795 2.164 1.00 0.00 C ATOM 492 O HIS A 34 0.690 -3.413 1.555 1.00 0.00 O ATOM 493 CB HIS A 34 -1.734 -4.741 2.013 1.00 0.00 C ATOM 494 CG HIS A 34 -3.129 -5.231 2.339 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.374 -6.324 3.159 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.325 -4.675 1.866 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.746 -6.321 3.101 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.405 -5.379 2.358 1.00 0.00 N ATOM 0 H HIS A 34 -1.727 -3.115 -0.071 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.254 -2.900 2.865 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.446 -5.107 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.029 -5.164 2.729 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -2.731 -6.942 3.654 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.392 -3.819 1.211 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.308 -7.066 3.645 1.00 0.00 H new ATOM 506 N CYS A 35 0.144 -1.780 2.935 1.00 0.00 N ATOM 507 CA CYS A 35 1.558 -1.422 3.000 1.00 0.00 C ATOM 508 C CYS A 35 2.387 -2.439 3.792 1.00 0.00 C ATOM 509 O CYS A 35 1.858 -3.457 4.236 1.00 0.00 O ATOM 510 CB CYS A 35 1.706 -0.015 3.519 1.00 0.00 C ATOM 511 SG CYS A 35 0.693 1.215 2.683 1.00 0.00 S ATOM 0 H CYS A 35 -0.498 -1.217 3.493 1.00 0.00 H new ATOM 0 HA CYS A 35 1.965 -1.453 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.458 -0.007 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.752 0.279 3.434 1.00 0.00 H new ATOM 516 N THR A 36 3.692 -2.195 3.936 1.00 0.00 N ATOM 517 CA THR A 36 4.544 -3.136 4.672 1.00 0.00 C ATOM 518 C THR A 36 4.790 -2.727 6.135 1.00 0.00 C ATOM 519 O THR A 36 5.693 -1.917 6.338 1.00 0.00 O ATOM 520 CB THR A 36 5.876 -3.133 3.924 1.00 0.00 C ATOM 521 OG1 THR A 36 5.626 -3.444 2.562 1.00 0.00 O ATOM 522 CG2 THR A 36 6.850 -4.168 4.487 1.00 0.00 C ATOM 0 H THR A 36 4.173 -1.376 3.564 1.00 0.00 H new ATOM 0 HA THR A 36 4.060 -4.112 4.716 1.00 0.00 H new ATOM 0 HB THR A 36 6.327 -2.147 4.036 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.329 -4.039 2.228 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.784 -4.132 3.926 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.048 -3.948 5.536 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.413 -5.163 4.401 1.00 0.00 H new ATOM 530 N PRO A 37 4.120 -3.227 7.182 1.00 0.00 N ATOM 531 CA PRO A 37 4.412 -2.791 8.548 1.00 0.00 C ATOM 532 C PRO A 37 5.802 -3.196 9.011 1.00 0.00 C ATOM 533 O PRO A 37 6.085 -4.356 9.308 1.00 0.00 O ATOM 534 CB PRO A 37 3.308 -3.444 9.379 1.00 0.00 C ATOM 535 CG PRO A 37 2.756 -4.561 8.498 1.00 0.00 C ATOM 536 CD PRO A 37 2.895 -4.014 7.081 1.00 0.00 C ATOM 0 HA PRO A 37 4.420 -1.705 8.641 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.701 -3.839 10.316 1.00 0.00 H new ATOM 0 HB3 PRO A 37 2.531 -2.725 9.637 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.319 -5.486 8.626 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.717 -4.784 8.740 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.981 -4.811 6.342 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.039 -3.403 6.793 1.00 0.00 H new ATOM 544 N LYS A 38 6.684 -2.213 9.077 1.00 0.00 N ATOM 545 CA LYS A 38 8.044 -2.520 9.514 1.00 0.00 C ATOM 546 C LYS A 38 8.035 -2.845 10.999 1.00 0.00 C ATOM 547 O LYS A 38 7.072 -2.633 11.734 1.00 0.00 O ATOM 548 CB LYS A 38 8.990 -1.356 9.198 1.00 0.00 C ATOM 549 CG LYS A 38 8.677 -0.072 9.977 1.00 0.00 C ATOM 550 CD LYS A 38 9.526 1.105 9.493 1.00 0.00 C ATOM 551 CE LYS A 38 10.999 0.957 9.872 1.00 0.00 C ATOM 552 NZ LYS A 38 11.731 2.169 9.478 1.00 0.00 N ATOM 553 OXT LYS A 38 9.221 -3.397 11.409 1.00 0.00 O ATOM 0 H LYS A 38 6.501 -1.236 8.846 1.00 0.00 H new ATOM 0 HA LYS A 38 8.412 -3.390 8.971 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.013 -1.662 9.417 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.943 -1.142 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.620 0.172 9.867 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.857 -0.238 11.039 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.439 1.190 8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.136 2.030 9.918 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.095 0.794 10.946 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.427 0.084 9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.733 2.068 9.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.650 2.305 8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.328 2.993 9.969 1.00 0.00 H new