USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 27 LYS NZ :NH3+ 160:sc= 0.595 (180deg=-0.108) USER MOD Set 1.2: A 36 THR OG1 : rot 91:sc= 0.538 USER MOD Single : A 5 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.081) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= -0.0153 (180deg=-0.157) USER MOD Single : A 9 SER OG : rot -51:sc= 0.00151 USER MOD Single : A 11 SER OG : rot 180:sc= -0.299 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.103) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 168:sc= -0.0184 (180deg=-0.287) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0417 K(o=-0.042,f=-0.91) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= 0.294 (180deg=-0.0891) USER MOD Single : A 34 HIS : no HD1:sc= -0.132 K(o=-0.13,f=-0.71) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -2.972 -2.046 6.446 1.00 0.00 N ATOM 26 CA GLU A 3 -3.549 -1.605 5.176 1.00 0.00 C ATOM 27 C GLU A 3 -4.152 -0.215 5.320 1.00 0.00 C ATOM 28 O GLU A 3 -4.159 0.375 6.399 1.00 0.00 O ATOM 29 CB GLU A 3 -4.606 -2.618 4.718 1.00 0.00 C ATOM 30 CG GLU A 3 -5.799 -2.753 5.672 1.00 0.00 C ATOM 31 CD GLU A 3 -6.752 -3.825 5.169 1.00 0.00 C ATOM 32 OE1 GLU A 3 -6.474 -4.610 4.265 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.944 -3.805 5.844 1.00 0.00 O ATOM 0 HA GLU A 3 -2.764 -1.550 4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.973 -2.325 3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.133 -3.594 4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.448 -3.008 6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.321 -1.799 5.751 1.00 0.00 H new ATOM 41 N ILE A 4 -4.655 0.311 4.210 1.00 0.00 N ATOM 42 CA ILE A 4 -5.267 1.646 4.217 1.00 0.00 C ATOM 43 C ILE A 4 -6.438 1.583 3.244 1.00 0.00 C ATOM 44 O ILE A 4 -6.495 0.726 2.363 1.00 0.00 O ATOM 45 CB ILE A 4 -4.295 2.771 3.823 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.457 2.395 2.595 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.408 3.146 5.014 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.714 3.601 2.021 1.00 0.00 C ATOM 0 H ILE A 4 -4.655 -0.154 3.302 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.583 1.893 5.231 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.884 3.645 3.545 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.738 1.622 2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.106 1.970 1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.725 3.943 4.722 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.033 3.488 5.839 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.835 2.274 5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.133 3.291 1.153 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.434 4.363 1.722 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.045 4.010 2.778 1.00 0.00 H new ATOM 60 N ASN A 5 -7.383 2.496 3.393 1.00 0.00 N ATOM 61 CA ASN A 5 -8.540 2.485 2.495 1.00 0.00 C ATOM 62 C ASN A 5 -8.270 3.158 1.155 1.00 0.00 C ATOM 63 O ASN A 5 -8.650 4.306 0.932 1.00 0.00 O ATOM 64 CB ASN A 5 -9.694 3.194 3.199 1.00 0.00 C ATOM 65 CG ASN A 5 -10.966 3.111 2.369 1.00 0.00 C ATOM 66 OD1 ASN A 5 -11.235 3.949 1.511 1.00 0.00 O ATOM 67 ND2 ASN A 5 -11.764 2.091 2.621 1.00 0.00 N ATOM 0 H ASN A 5 -7.382 3.232 4.099 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.780 1.445 2.273 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.862 2.742 4.177 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.434 4.239 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.632 1.981 2.097 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -11.513 1.412 3.340 1.00 0.00 H new ATOM 74 N VAL A 6 -7.592 2.446 0.260 1.00 0.00 N ATOM 75 CA VAL A 6 -7.283 2.996 -1.071 1.00 0.00 C ATOM 76 C VAL A 6 -7.403 1.799 -2.006 1.00 0.00 C ATOM 77 O VAL A 6 -6.839 0.735 -1.756 1.00 0.00 O ATOM 78 CB VAL A 6 -5.855 3.549 -1.239 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.688 4.258 -2.585 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.423 4.562 -0.179 1.00 0.00 C ATOM 0 H VAL A 6 -7.247 1.500 0.421 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.952 3.835 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.233 2.658 -1.150 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.670 4.637 -2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.884 3.554 -3.394 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.391 5.089 -2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.404 4.891 -0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.094 5.421 -0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.462 4.097 0.806 1.00 0.00 H new ATOM 90 N LYS A 7 -8.154 1.967 -3.078 1.00 0.00 N ATOM 91 CA LYS A 7 -8.320 0.865 -4.028 1.00 0.00 C ATOM 92 C LYS A 7 -7.107 0.808 -4.948 1.00 0.00 C ATOM 93 O LYS A 7 -6.656 1.828 -5.470 1.00 0.00 O ATOM 94 CB LYS A 7 -9.628 1.014 -4.815 1.00 0.00 C ATOM 95 CG LYS A 7 -9.693 2.265 -5.700 1.00 0.00 C ATOM 96 CD LYS A 7 -11.070 2.444 -6.350 1.00 0.00 C ATOM 97 CE LYS A 7 -11.430 1.362 -7.372 1.00 0.00 C ATOM 98 NZ LYS A 7 -10.472 1.355 -8.487 1.00 0.00 N ATOM 0 H LYS A 7 -8.649 2.827 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.386 -0.078 -3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.764 0.132 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.461 1.037 -4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.459 3.145 -5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.932 2.198 -6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.829 2.456 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.103 3.417 -6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.437 0.386 -6.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.436 1.536 -7.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.842 0.764 -9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.333 2.326 -8.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.563 0.970 -8.161 1.00 0.00 H new ATOM 111 N CYS A 8 -6.585 -0.397 -5.139 1.00 0.00 N ATOM 112 CA CYS A 8 -5.414 -0.571 -6.003 1.00 0.00 C ATOM 113 C CYS A 8 -5.846 -0.916 -7.416 1.00 0.00 C ATOM 114 O CYS A 8 -6.950 -1.373 -7.708 1.00 0.00 O ATOM 115 CB CYS A 8 -4.524 -1.658 -5.393 1.00 0.00 C ATOM 116 SG CYS A 8 -2.896 -1.827 -6.165 1.00 0.00 S ATOM 0 H CYS A 8 -6.942 -1.255 -4.719 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.845 0.356 -6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.387 -1.444 -4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.044 -2.614 -5.461 1.00 0.00 H new ATOM 121 N SER A 9 -4.895 -0.656 -8.280 1.00 0.00 N ATOM 122 CA SER A 9 -5.070 -0.905 -9.708 1.00 0.00 C ATOM 123 C SER A 9 -3.743 -1.379 -10.270 1.00 0.00 C ATOM 124 O SER A 9 -3.486 -1.386 -11.472 1.00 0.00 O ATOM 125 CB SER A 9 -5.436 0.430 -10.322 1.00 0.00 C ATOM 126 OG SER A 9 -6.071 0.245 -11.579 1.00 0.00 O ATOM 0 H SER A 9 -3.985 -0.270 -8.027 1.00 0.00 H new ATOM 0 HA SER A 9 -5.834 -1.655 -9.913 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.099 0.976 -9.650 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.539 1.037 -10.447 1.00 0.00 H new ATOM 0 HG SER A 9 -5.527 -0.351 -12.136 1.00 0.00 H new ATOM 132 N GLY A 10 -2.891 -1.779 -9.350 1.00 0.00 N ATOM 133 CA GLY A 10 -1.570 -2.260 -9.746 1.00 0.00 C ATOM 134 C GLY A 10 -0.754 -2.666 -8.528 1.00 0.00 C ATOM 135 O GLY A 10 -1.008 -3.667 -7.862 1.00 0.00 O ATOM 0 H GLY A 10 -3.075 -1.785 -8.347 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.675 -3.111 -10.419 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.045 -1.480 -10.298 1.00 0.00 H new ATOM 139 N SER A 11 0.247 -1.839 -8.293 1.00 0.00 N ATOM 140 CA SER A 11 1.194 -1.996 -7.174 1.00 0.00 C ATOM 141 C SER A 11 1.970 -0.659 -7.064 1.00 0.00 C ATOM 142 O SER A 11 1.942 -0.100 -5.966 1.00 0.00 O ATOM 143 CB SER A 11 1.965 -3.316 -7.164 1.00 0.00 C ATOM 144 OG SER A 11 2.476 -3.657 -8.444 1.00 0.00 O ATOM 0 H SER A 11 0.439 -1.024 -8.875 1.00 0.00 H new ATOM 0 HA SER A 11 0.687 -2.144 -6.221 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.789 -3.246 -6.454 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.309 -4.113 -6.814 1.00 0.00 H new ATOM 0 HG SER A 11 2.962 -4.506 -8.387 1.00 0.00 H new ATOM 150 N PRO A 12 2.578 0.012 -8.078 1.00 0.00 N ATOM 151 CA PRO A 12 3.258 1.292 -7.806 1.00 0.00 C ATOM 152 C PRO A 12 2.336 2.465 -7.412 1.00 0.00 C ATOM 153 O PRO A 12 2.802 3.475 -6.888 1.00 0.00 O ATOM 154 CB PRO A 12 3.953 1.626 -9.119 1.00 0.00 C ATOM 155 CG PRO A 12 4.388 0.268 -9.637 1.00 0.00 C ATOM 156 CD PRO A 12 3.267 -0.667 -9.195 1.00 0.00 C ATOM 0 HA PRO A 12 3.914 1.171 -6.944 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.279 2.126 -9.815 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.804 2.290 -8.967 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.502 0.271 -10.721 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.348 -0.032 -9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.577 -0.863 -10.016 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.666 -1.630 -8.878 1.00 0.00 H new ATOM 164 N GLN A 13 1.026 2.383 -7.659 1.00 0.00 N ATOM 165 CA GLN A 13 0.133 3.481 -7.280 1.00 0.00 C ATOM 166 C GLN A 13 -0.180 3.381 -5.780 1.00 0.00 C ATOM 167 O GLN A 13 -0.541 4.366 -5.138 1.00 0.00 O ATOM 168 CB GLN A 13 -1.164 3.401 -8.085 1.00 0.00 C ATOM 169 CG GLN A 13 -0.917 3.633 -9.574 1.00 0.00 C ATOM 170 CD GLN A 13 -2.233 3.644 -10.334 1.00 0.00 C ATOM 171 OE1 GLN A 13 -3.307 3.839 -9.766 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.162 3.432 -11.635 1.00 0.00 N ATOM 0 H GLN A 13 0.569 1.589 -8.108 1.00 0.00 H new ATOM 0 HA GLN A 13 0.620 4.433 -7.490 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.623 2.423 -7.940 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.870 4.143 -7.713 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.398 4.580 -9.720 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.269 2.850 -9.968 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.257 3.273 -12.077 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.013 3.427 -12.198 1.00 0.00 H new ATOM 181 N CYS A 14 -0.057 2.190 -5.207 1.00 0.00 N ATOM 182 CA CYS A 14 -0.330 2.024 -3.781 1.00 0.00 C ATOM 183 C CYS A 14 0.940 2.442 -3.049 1.00 0.00 C ATOM 184 O CYS A 14 0.864 3.046 -1.975 1.00 0.00 O ATOM 185 CB CYS A 14 -0.597 0.554 -3.522 1.00 0.00 C ATOM 186 SG CYS A 14 -2.373 0.315 -3.568 1.00 0.00 S ATOM 0 H CYS A 14 0.224 1.339 -5.694 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.186 2.614 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.107 -0.063 -4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.195 0.256 -2.554 1.00 0.00 H new ATOM 191 N LEU A 15 2.063 1.997 -3.626 1.00 0.00 N ATOM 192 CA LEU A 15 3.417 2.272 -3.122 1.00 0.00 C ATOM 193 C LEU A 15 3.631 3.707 -2.656 1.00 0.00 C ATOM 194 O LEU A 15 3.898 3.949 -1.479 1.00 0.00 O ATOM 195 CB LEU A 15 4.402 1.862 -4.229 1.00 0.00 C ATOM 196 CG LEU A 15 5.891 2.081 -3.930 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.360 1.272 -2.726 1.00 0.00 C ATOM 198 CD2 LEU A 15 6.698 1.647 -5.150 1.00 0.00 C ATOM 0 H LEU A 15 2.058 1.426 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 15 3.584 1.688 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.249 0.805 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.150 2.415 -5.134 1.00 0.00 H new ATOM 0 HG LEU A 15 6.039 3.137 -3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.420 1.459 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.790 1.567 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.206 0.210 -2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.760 1.796 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.511 0.593 -5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.401 2.242 -6.013 1.00 0.00 H new ATOM 210 N LYS A 16 3.608 4.590 -3.652 1.00 0.00 N ATOM 211 CA LYS A 16 3.788 6.039 -3.439 1.00 0.00 C ATOM 212 C LYS A 16 3.048 6.660 -2.221 1.00 0.00 C ATOM 213 O LYS A 16 3.747 7.236 -1.389 1.00 0.00 O ATOM 214 CB LYS A 16 3.634 6.782 -4.778 1.00 0.00 C ATOM 215 CG LYS A 16 4.082 8.238 -4.664 1.00 0.00 C ATOM 216 CD LYS A 16 4.008 8.915 -6.032 1.00 0.00 C ATOM 217 CE LYS A 16 4.541 10.346 -5.980 1.00 0.00 C ATOM 218 NZ LYS A 16 3.681 11.189 -5.136 1.00 0.00 N ATOM 0 H LYS A 16 3.465 4.331 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 16 4.813 6.186 -3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.222 6.278 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.593 6.744 -5.099 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.449 8.767 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.101 8.285 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.583 8.338 -6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.975 8.923 -6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.558 10.347 -5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.588 10.759 -6.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.967 12.184 -5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.690 11.083 -5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.776 10.897 -4.142 1.00 0.00 H new ATOM 231 N PRO A 17 1.730 6.580 -1.961 1.00 0.00 N ATOM 232 CA PRO A 17 1.178 7.218 -0.771 1.00 0.00 C ATOM 233 C PRO A 17 1.340 6.361 0.475 1.00 0.00 C ATOM 234 O PRO A 17 1.320 6.891 1.585 1.00 0.00 O ATOM 235 CB PRO A 17 -0.304 7.362 -1.112 1.00 0.00 C ATOM 236 CG PRO A 17 -0.577 6.195 -2.053 1.00 0.00 C ATOM 237 CD PRO A 17 0.689 6.152 -2.900 1.00 0.00 C ATOM 0 HA PRO A 17 1.681 8.158 -0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.927 7.310 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.513 8.319 -1.591 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.734 5.263 -1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.466 6.363 -2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.882 5.151 -3.287 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.622 6.819 -3.760 1.00 0.00 H new ATOM 245 N CYS A 18 1.634 5.072 0.340 1.00 0.00 N ATOM 246 CA CYS A 18 1.773 4.281 1.569 1.00 0.00 C ATOM 247 C CYS A 18 3.143 4.525 2.172 1.00 0.00 C ATOM 248 O CYS A 18 3.307 4.508 3.390 1.00 0.00 O ATOM 249 CB CYS A 18 1.606 2.780 1.331 1.00 0.00 C ATOM 250 SG CYS A 18 1.040 2.050 2.886 1.00 0.00 S ATOM 0 H CYS A 18 1.774 4.575 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 18 0.979 4.601 2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.885 2.595 0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.549 2.333 1.017 1.00 0.00 H new ATOM 255 N LYS A 19 4.122 4.840 1.336 1.00 0.00 N ATOM 256 CA LYS A 19 5.465 5.091 1.859 1.00 0.00 C ATOM 257 C LYS A 19 5.581 6.536 2.331 1.00 0.00 C ATOM 258 O LYS A 19 6.460 6.854 3.131 1.00 0.00 O ATOM 259 CB LYS A 19 6.484 4.788 0.761 1.00 0.00 C ATOM 260 CG LYS A 19 7.918 4.864 1.283 1.00 0.00 C ATOM 261 CD LYS A 19 8.897 4.449 0.188 1.00 0.00 C ATOM 262 CE LYS A 19 10.332 4.514 0.705 1.00 0.00 C ATOM 263 NZ LYS A 19 11.263 4.112 -0.360 1.00 0.00 N ATOM 0 H LYS A 19 4.023 4.927 0.325 1.00 0.00 H new ATOM 0 HA LYS A 19 5.661 4.445 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.297 3.794 0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.357 5.496 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.139 5.879 1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.033 4.213 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.670 3.437 -0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.785 5.104 -0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.562 5.525 1.040 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.447 3.859 1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.239 4.158 -0.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.049 3.139 -0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.160 4.754 -1.171 1.00 0.00 H new ATOM 276 N ASP A 20 4.679 7.398 1.854 1.00 0.00 N ATOM 277 CA ASP A 20 4.696 8.811 2.247 1.00 0.00 C ATOM 278 C ASP A 20 3.794 9.041 3.442 1.00 0.00 C ATOM 279 O ASP A 20 3.818 10.065 4.124 1.00 0.00 O ATOM 280 CB ASP A 20 4.273 9.683 1.069 1.00 0.00 C ATOM 281 CG ASP A 20 5.215 9.488 -0.107 1.00 0.00 C ATOM 282 OD1 ASP A 20 6.361 9.054 0.006 1.00 0.00 O ATOM 283 OD2 ASP A 20 4.634 9.852 -1.294 1.00 0.00 O ATOM 0 H ASP A 20 3.935 7.147 1.202 1.00 0.00 H new ATOM 0 HA ASP A 20 5.711 9.086 2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.255 9.432 0.771 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.269 10.731 1.369 1.00 0.00 H new ATOM 289 N ALA A 21 3.000 8.033 3.683 1.00 0.00 N ATOM 290 CA ALA A 21 2.068 8.093 4.804 1.00 0.00 C ATOM 291 C ALA A 21 2.788 7.828 6.105 1.00 0.00 C ATOM 292 O ALA A 21 2.882 8.676 6.991 1.00 0.00 O ATOM 293 CB ALA A 21 0.922 7.101 4.630 1.00 0.00 C ATOM 0 H ALA A 21 2.970 7.172 3.138 1.00 0.00 H new ATOM 0 HA ALA A 21 1.646 9.098 4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.247 7.172 5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.377 7.332 3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.323 6.089 4.568 1.00 0.00 H new ATOM 299 N GLY A 22 3.302 6.629 6.225 1.00 0.00 N ATOM 300 CA GLY A 22 4.009 6.293 7.449 1.00 0.00 C ATOM 301 C GLY A 22 4.153 4.791 7.463 1.00 0.00 C ATOM 302 O GLY A 22 3.907 4.126 8.469 1.00 0.00 O ATOM 0 H GLY A 22 3.252 5.890 5.523 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.985 6.776 7.478 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.457 6.638 8.323 1.00 0.00 H new ATOM 306 N MET A 23 4.595 4.262 6.332 1.00 0.00 N ATOM 307 CA MET A 23 4.772 2.800 6.230 1.00 0.00 C ATOM 308 C MET A 23 5.958 2.637 5.285 1.00 0.00 C ATOM 309 O MET A 23 6.537 3.630 4.848 1.00 0.00 O ATOM 310 CB MET A 23 3.563 2.054 5.615 1.00 0.00 C ATOM 311 CG MET A 23 2.227 2.145 6.352 1.00 0.00 C ATOM 312 SD MET A 23 1.779 0.522 6.982 1.00 0.00 S ATOM 313 CE MET A 23 3.074 0.328 8.218 1.00 0.00 C ATOM 0 H MET A 23 4.834 4.791 5.493 1.00 0.00 H new ATOM 0 HA MET A 23 4.902 2.378 7.226 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.415 2.431 4.603 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.827 1.000 5.527 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.300 2.858 7.173 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.452 2.512 5.679 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.840 -0.521 8.860 1.00 0.00 H new ATOM 0 HE2 MET A 23 4.028 0.155 7.721 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.139 1.233 8.822 1.00 0.00 H new ATOM 323 N ARG A 24 6.372 1.406 5.023 1.00 0.00 N ATOM 324 CA ARG A 24 7.503 1.190 4.127 1.00 0.00 C ATOM 325 C ARG A 24 6.928 1.142 2.717 1.00 0.00 C ATOM 326 O ARG A 24 6.305 2.092 2.245 1.00 0.00 O ATOM 327 CB ARG A 24 8.275 -0.020 4.677 1.00 0.00 C ATOM 328 CG ARG A 24 9.735 -0.054 4.215 1.00 0.00 C ATOM 329 CD ARG A 24 10.473 -1.216 4.872 1.00 0.00 C ATOM 330 NE ARG A 24 11.870 -1.210 4.438 1.00 0.00 N ATOM 331 CZ ARG A 24 12.696 -2.140 4.892 1.00 0.00 C ATOM 332 NH1 ARG A 24 12.273 -3.069 5.730 1.00 0.00 N ATOM 333 NH2 ARG A 24 13.957 -2.137 4.503 1.00 0.00 N ATOM 0 H ARG A 24 5.955 0.558 5.407 1.00 0.00 H new ATOM 0 HA ARG A 24 8.261 1.972 4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.244 -0.000 5.766 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.777 -0.937 4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.778 -0.154 3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.225 0.886 4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.417 -1.130 5.957 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.001 -2.161 4.602 1.00 0.00 H new ATOM 0 HE ARG A 24 12.205 -0.496 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.300 -3.076 6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.920 -3.780 6.072 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.290 -1.421 3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.599 -2.850 4.849 1.00 0.00 H new ATOM 346 N PHE A 25 7.119 0.032 2.054 1.00 0.00 N ATOM 347 CA PHE A 25 6.604 -0.105 0.693 1.00 0.00 C ATOM 348 C PHE A 25 5.148 -0.527 0.741 1.00 0.00 C ATOM 349 O PHE A 25 4.694 -1.149 1.698 1.00 0.00 O ATOM 350 CB PHE A 25 7.362 -1.166 -0.096 1.00 0.00 C ATOM 351 CG PHE A 25 8.781 -1.342 0.394 1.00 0.00 C ATOM 352 CD1 PHE A 25 9.715 -0.433 0.080 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.113 -2.418 1.122 1.00 0.00 C ATOM 354 CE1 PHE A 25 10.978 -0.597 0.497 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.376 -2.582 1.538 1.00 0.00 C ATOM 356 CZ PHE A 25 11.308 -1.672 1.224 1.00 0.00 C ATOM 0 H PHE A 25 7.616 -0.783 2.414 1.00 0.00 H new ATOM 0 HA PHE A 25 6.725 0.862 0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.834 -2.117 -0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.376 -0.890 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.449 0.432 -0.509 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.362 -3.153 1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.729 0.137 0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.643 -3.448 2.126 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.326 -1.806 1.558 1.00 0.00 H new ATOM 366 N GLY A 26 4.443 -0.198 -0.326 1.00 0.00 N ATOM 367 CA GLY A 26 3.021 -0.537 -0.430 1.00 0.00 C ATOM 368 C GLY A 26 2.857 -1.654 -1.442 1.00 0.00 C ATOM 369 O GLY A 26 2.948 -1.438 -2.649 1.00 0.00 O ATOM 0 H GLY A 26 4.821 0.300 -1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.635 -0.848 0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.446 0.337 -0.736 1.00 0.00 H new ATOM 373 N LYS A 27 2.637 -2.850 -0.920 1.00 0.00 N ATOM 374 CA LYS A 27 2.460 -4.013 -1.798 1.00 0.00 C ATOM 375 C LYS A 27 0.971 -4.200 -1.988 1.00 0.00 C ATOM 376 O LYS A 27 0.209 -4.216 -1.022 1.00 0.00 O ATOM 377 CB LYS A 27 3.060 -5.258 -1.146 1.00 0.00 C ATOM 378 CG LYS A 27 4.581 -5.157 -1.051 1.00 0.00 C ATOM 379 CD LYS A 27 5.153 -6.455 -0.483 1.00 0.00 C ATOM 380 CE LYS A 27 6.680 -6.440 -0.478 1.00 0.00 C ATOM 381 NZ LYS A 27 7.183 -5.408 0.440 1.00 0.00 N ATOM 0 H LYS A 27 2.576 -3.047 0.079 1.00 0.00 H new ATOM 0 HA LYS A 27 2.961 -3.858 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.639 -5.387 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.788 -6.141 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.004 -4.964 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.860 -4.317 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.786 -6.601 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.799 -7.299 -1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.058 -7.417 -0.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.051 -6.251 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.169 -5.620 0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.138 -4.478 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.599 -5.394 1.300 1.00 0.00 H new ATOM 394 N CYS A 28 0.548 -4.365 -3.229 1.00 0.00 N ATOM 395 CA CYS A 28 -0.882 -4.542 -3.448 1.00 0.00 C ATOM 396 C CYS A 28 -1.383 -5.937 -3.165 1.00 0.00 C ATOM 397 O CYS A 28 -0.719 -6.948 -3.383 1.00 0.00 O ATOM 398 CB CYS A 28 -1.314 -4.163 -4.845 1.00 0.00 C ATOM 399 SG CYS A 28 -1.553 -2.396 -4.811 1.00 0.00 S ATOM 0 H CYS A 28 1.135 -4.381 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.330 -3.861 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.557 -4.442 -5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.234 -4.678 -5.124 1.00 0.00 H new ATOM 404 N MET A 29 -2.608 -5.968 -2.684 1.00 0.00 N ATOM 405 CA MET A 29 -3.204 -7.267 -2.377 1.00 0.00 C ATOM 406 C MET A 29 -4.712 -7.109 -2.263 1.00 0.00 C ATOM 407 O MET A 29 -5.207 -6.228 -1.558 1.00 0.00 O ATOM 408 CB MET A 29 -2.610 -7.829 -1.090 1.00 0.00 C ATOM 409 CG MET A 29 -3.069 -9.265 -0.844 1.00 0.00 C ATOM 410 SD MET A 29 -2.270 -9.897 0.640 1.00 0.00 S ATOM 411 CE MET A 29 -2.981 -11.551 0.660 1.00 0.00 C ATOM 0 H MET A 29 -3.195 -5.154 -2.501 1.00 0.00 H new ATOM 0 HA MET A 29 -2.984 -7.972 -3.178 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.522 -7.798 -1.146 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.904 -7.202 -0.248 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.153 -9.298 -0.730 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.819 -9.891 -1.701 1.00 0.00 H new ATOM 0 HE1 MET A 29 -2.599 -12.101 1.520 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.067 -11.480 0.728 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.709 -12.075 -0.256 1.00 0.00 H new ATOM 421 N ASN A 30 -5.421 -7.943 -3.026 1.00 0.00 N ATOM 422 CA ASN A 30 -6.894 -7.933 -3.041 1.00 0.00 C ATOM 423 C ASN A 30 -7.513 -6.578 -3.370 1.00 0.00 C ATOM 424 O ASN A 30 -8.492 -6.179 -2.739 1.00 0.00 O ATOM 425 CB ASN A 30 -7.393 -8.396 -1.674 1.00 0.00 C ATOM 426 CG ASN A 30 -6.846 -9.775 -1.344 1.00 0.00 C ATOM 427 OD1 ASN A 30 -6.510 -10.567 -2.223 1.00 0.00 O ATOM 428 ND2 ASN A 30 -6.750 -10.077 -0.062 1.00 0.00 N ATOM 0 H ASN A 30 -5.002 -8.637 -3.645 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.204 -8.604 -3.842 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.085 -7.684 -0.908 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.483 -8.420 -1.668 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.389 -10.988 0.222 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.037 -9.399 0.644 1.00 0.00 H new ATOM 435 N ARG A 31 -6.923 -5.881 -4.340 1.00 0.00 N ATOM 436 CA ARG A 31 -7.410 -4.559 -4.750 1.00 0.00 C ATOM 437 C ARG A 31 -7.344 -3.574 -3.577 1.00 0.00 C ATOM 438 O ARG A 31 -8.254 -2.776 -3.357 1.00 0.00 O ATOM 439 CB ARG A 31 -8.801 -4.658 -5.384 1.00 0.00 C ATOM 440 CG ARG A 31 -9.116 -3.430 -6.240 1.00 0.00 C ATOM 441 CD ARG A 31 -10.443 -3.593 -6.979 1.00 0.00 C ATOM 442 NE ARG A 31 -11.548 -3.639 -6.019 1.00 0.00 N ATOM 443 CZ ARG A 31 -12.789 -3.775 -6.461 1.00 0.00 C ATOM 444 NH1 ARG A 31 -13.041 -3.869 -7.754 1.00 0.00 N ATOM 445 NH2 ARG A 31 -13.787 -3.817 -5.598 1.00 0.00 N ATOM 0 H ARG A 31 -6.107 -6.207 -4.858 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.755 -4.162 -5.525 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.858 -5.556 -5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.552 -4.759 -4.601 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.157 -2.544 -5.607 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.314 -3.271 -6.960 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.587 -2.764 -7.672 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.428 -4.507 -7.573 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.363 -3.567 -5.018 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.275 -3.837 -8.427 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.002 -3.973 -8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.600 -3.745 -4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.745 -3.922 -5.931 1.00 0.00 H new ATOM 458 N LYS A 32 -6.258 -3.605 -2.812 1.00 0.00 N ATOM 459 CA LYS A 32 -6.166 -2.679 -1.685 1.00 0.00 C ATOM 460 C LYS A 32 -4.707 -2.550 -1.282 1.00 0.00 C ATOM 461 O LYS A 32 -4.004 -3.553 -1.165 1.00 0.00 O ATOM 462 CB LYS A 32 -6.969 -3.262 -0.523 1.00 0.00 C ATOM 463 CG LYS A 32 -7.147 -2.232 0.588 1.00 0.00 C ATOM 464 CD LYS A 32 -8.062 -2.790 1.675 1.00 0.00 C ATOM 465 CE LYS A 32 -8.335 -1.732 2.740 1.00 0.00 C ATOM 466 NZ LYS A 32 -9.273 -2.260 3.740 1.00 0.00 N ATOM 0 H LYS A 32 -5.462 -4.230 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.558 -1.698 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.945 -3.591 -0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.460 -4.142 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.178 -1.974 1.014 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.571 -1.314 0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.002 -3.120 1.233 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.601 -3.665 2.133 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.402 -1.440 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.749 -0.836 2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.989 -1.539 3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.741 -3.109 3.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.754 -2.507 4.607 1.00 0.00 H new ATOM 479 N CYS A 33 -4.233 -1.332 -1.052 1.00 0.00 N ATOM 480 CA CYS A 33 -2.836 -1.203 -0.667 1.00 0.00 C ATOM 481 C CYS A 33 -2.527 -1.784 0.702 1.00 0.00 C ATOM 482 O CYS A 33 -2.997 -1.309 1.736 1.00 0.00 O ATOM 483 CB CYS A 33 -2.489 0.278 -0.550 1.00 0.00 C ATOM 484 SG CYS A 33 -3.085 1.214 -1.957 1.00 0.00 S ATOM 0 H CYS A 33 -4.762 -0.463 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.270 -1.737 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.922 0.682 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.408 0.393 -0.468 1.00 0.00 H new ATOM 489 N HIS A 34 -1.791 -2.877 0.664 1.00 0.00 N ATOM 490 CA HIS A 34 -1.396 -3.545 1.906 1.00 0.00 C ATOM 491 C HIS A 34 -0.007 -2.957 1.984 1.00 0.00 C ATOM 492 O HIS A 34 0.444 -2.436 0.965 1.00 0.00 O ATOM 493 CB HIS A 34 -1.437 -5.068 1.784 1.00 0.00 C ATOM 494 CG HIS A 34 -2.829 -5.634 2.019 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.048 -6.936 2.451 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.051 -4.991 1.746 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.421 -6.950 2.386 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.108 -5.840 1.986 1.00 0.00 N ATOM 0 H HIS A 34 -1.456 -3.321 -0.191 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.022 -3.393 2.786 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.093 -5.359 0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.744 -5.506 2.503 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.146 -3.973 1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.961 -7.846 2.654 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.112 -5.685 1.892 1.00 0.00 H new ATOM 506 N CYS A 35 0.661 -2.952 3.127 1.00 0.00 N ATOM 507 CA CYS A 35 2.011 -2.370 3.164 1.00 0.00 C ATOM 508 C CYS A 35 2.840 -3.201 4.131 1.00 0.00 C ATOM 509 O CYS A 35 2.309 -4.041 4.856 1.00 0.00 O ATOM 510 CB CYS A 35 2.013 -0.884 3.553 1.00 0.00 C ATOM 511 SG CYS A 35 0.726 0.077 2.716 1.00 0.00 S ATOM 0 H CYS A 35 0.317 -3.325 4.012 1.00 0.00 H new ATOM 0 HA CYS A 35 2.442 -2.399 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.878 -0.798 4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.987 -0.455 3.318 1.00 0.00 H new ATOM 516 N THR A 36 4.146 -2.976 4.116 1.00 0.00 N ATOM 517 CA THR A 36 5.037 -3.727 5.004 1.00 0.00 C ATOM 518 C THR A 36 5.264 -2.879 6.274 1.00 0.00 C ATOM 519 O THR A 36 5.253 -1.657 6.133 1.00 0.00 O ATOM 520 CB THR A 36 6.334 -3.894 4.209 1.00 0.00 C ATOM 521 OG1 THR A 36 6.045 -4.616 3.021 1.00 0.00 O ATOM 522 CG2 THR A 36 7.413 -4.644 4.985 1.00 0.00 C ATOM 0 H THR A 36 4.610 -2.295 3.514 1.00 0.00 H new ATOM 0 HA THR A 36 4.644 -4.696 5.312 1.00 0.00 H new ATOM 0 HB THR A 36 6.719 -2.897 3.995 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.824 -3.988 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.309 -4.732 4.370 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.651 -4.098 5.898 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.051 -5.639 5.242 1.00 0.00 H new ATOM 530 N PRO A 37 5.492 -3.382 7.500 1.00 0.00 N ATOM 531 CA PRO A 37 5.698 -2.500 8.652 1.00 0.00 C ATOM 532 C PRO A 37 6.972 -1.672 8.549 1.00 0.00 C ATOM 533 O PRO A 37 7.971 -2.089 7.966 1.00 0.00 O ATOM 534 CB PRO A 37 5.820 -3.481 9.816 1.00 0.00 C ATOM 535 CG PRO A 37 5.027 -4.703 9.373 1.00 0.00 C ATOM 536 CD PRO A 37 5.294 -4.785 7.874 1.00 0.00 C ATOM 0 HA PRO A 37 4.892 -1.772 8.747 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.862 -3.734 10.013 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.415 -3.058 10.735 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.359 -5.604 9.889 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.964 -4.588 9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.173 -5.390 7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.456 -5.232 7.338 1.00 0.00 H new ATOM 544 N LYS A 38 6.944 -0.483 9.122 1.00 0.00 N ATOM 545 CA LYS A 38 8.137 0.357 9.057 1.00 0.00 C ATOM 546 C LYS A 38 9.223 -0.241 9.937 1.00 0.00 C ATOM 547 O LYS A 38 10.425 -0.060 9.749 1.00 0.00 O ATOM 548 CB LYS A 38 7.804 1.795 9.469 1.00 0.00 C ATOM 549 CG LYS A 38 7.272 1.926 10.899 1.00 0.00 C ATOM 550 CD LYS A 38 6.972 3.391 11.203 1.00 0.00 C ATOM 551 CE LYS A 38 6.442 3.542 12.626 1.00 0.00 C ATOM 552 NZ LYS A 38 6.159 4.957 12.904 1.00 0.00 N ATOM 553 OXT LYS A 38 8.700 -0.996 10.954 1.00 0.00 O ATOM 0 H LYS A 38 6.147 -0.085 9.619 1.00 0.00 H new ATOM 0 HA LYS A 38 8.505 0.392 8.031 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.700 2.408 9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.063 2.198 8.778 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.369 1.327 11.018 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.005 1.540 11.607 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.876 3.987 11.080 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.239 3.774 10.493 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.536 2.949 12.751 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.173 3.161 13.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.798 5.055 13.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.032 5.512 12.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.446 5.307 12.233 1.00 0.00 H new