USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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 Single : A 5 ASN : amide:sc= -0.66 K(o=-0.66,f=-2.2!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -45:sc= 0.0113 USER MOD Single : A 11 SER OG : rot 180:sc= -0.236 USER MOD Single : A 13 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.48) 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 166:sc= -0.0103 (180deg=-0.0769) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 166:sc=-0.00247 (180deg=-0.229) USER MOD Single : A 30 ASN : amide:sc= -0.484 X(o=-0.48,f=-0.96) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.012) USER MOD Single : A 36 THR OG1 : rot 140:sc= -0.13 USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= -0.0138 (180deg=-0.17) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.111 -1.877 6.103 1.00 0.00 N ATOM 26 CA GLU A 3 -3.588 -1.378 4.814 1.00 0.00 C ATOM 27 C GLU A 3 -4.247 -0.022 5.009 1.00 0.00 C ATOM 28 O GLU A 3 -4.239 0.536 6.105 1.00 0.00 O ATOM 29 CB GLU A 3 -4.537 -2.414 4.188 1.00 0.00 C ATOM 30 CG GLU A 3 -5.815 -2.761 4.970 1.00 0.00 C ATOM 31 CD GLU A 3 -6.998 -1.874 4.611 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.748 -2.094 3.661 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.121 -0.813 5.470 1.00 0.00 O ATOM 0 HA GLU A 3 -2.757 -1.237 4.123 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.832 -2.050 3.204 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.976 -3.335 4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.078 -3.801 4.779 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.615 -2.673 6.038 1.00 0.00 H new ATOM 41 N ILE A 4 -4.827 0.504 3.937 1.00 0.00 N ATOM 42 CA ILE A 4 -5.497 1.807 4.015 1.00 0.00 C ATOM 43 C ILE A 4 -6.718 1.670 3.122 1.00 0.00 C ATOM 44 O ILE A 4 -6.783 0.792 2.263 1.00 0.00 O ATOM 45 CB ILE A 4 -4.610 2.980 3.572 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.834 2.657 2.290 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.664 3.373 4.709 1.00 0.00 C ATOM 48 CD1 ILE A 4 -3.209 3.910 1.674 1.00 0.00 C ATOM 0 H ILE A 4 -4.851 0.063 3.018 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.753 2.045 5.047 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.256 3.827 3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.051 1.932 2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.504 2.192 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.037 4.205 4.389 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.247 3.671 5.580 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.033 2.523 4.968 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.668 3.639 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.994 4.625 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.519 4.361 2.387 1.00 0.00 H new ATOM 60 N ASN A 5 -7.699 2.541 3.306 1.00 0.00 N ATOM 61 CA ASN A 5 -8.910 2.456 2.483 1.00 0.00 C ATOM 62 C ASN A 5 -8.801 3.131 1.117 1.00 0.00 C ATOM 63 O ASN A 5 -9.433 4.155 0.862 1.00 0.00 O ATOM 64 CB ASN A 5 -10.061 3.071 3.279 1.00 0.00 C ATOM 65 CG ASN A 5 -9.724 4.459 3.808 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.921 5.203 3.246 1.00 0.00 O ATOM 67 ND2 ASN A 5 -10.347 4.826 4.913 1.00 0.00 N ATOM 0 H ASN A 5 -7.690 3.295 3.993 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.078 1.402 2.264 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.946 3.131 2.645 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -10.311 2.417 4.115 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.167 5.744 5.319 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -11.008 4.191 5.360 1.00 0.00 H new ATOM 74 N VAL A 6 -7.990 2.561 0.231 1.00 0.00 N ATOM 75 CA VAL A 6 -7.816 3.123 -1.114 1.00 0.00 C ATOM 76 C VAL A 6 -7.667 1.903 -2.008 1.00 0.00 C ATOM 77 O VAL A 6 -6.867 1.006 -1.746 1.00 0.00 O ATOM 78 CB VAL A 6 -6.540 3.958 -1.321 1.00 0.00 C ATOM 79 CG1 VAL A 6 -6.580 4.666 -2.675 1.00 0.00 C ATOM 80 CG2 VAL A 6 -6.290 5.039 -0.269 1.00 0.00 C ATOM 0 H VAL A 6 -7.445 1.718 0.413 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.655 3.790 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.735 3.227 -1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.670 5.252 -2.806 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.652 3.925 -3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.446 5.326 -2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.368 5.570 -0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.123 5.742 -0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.201 4.576 0.714 1.00 0.00 H new ATOM 90 N LYS A 7 -8.454 1.847 -3.062 1.00 0.00 N ATOM 91 CA LYS A 7 -8.347 0.698 -3.957 1.00 0.00 C ATOM 92 C LYS A 7 -7.114 0.954 -4.803 1.00 0.00 C ATOM 93 O LYS A 7 -7.038 1.957 -5.510 1.00 0.00 O ATOM 94 CB LYS A 7 -9.589 0.592 -4.841 1.00 0.00 C ATOM 95 CG LYS A 7 -10.834 0.268 -4.017 1.00 0.00 C ATOM 96 CD LYS A 7 -12.041 0.092 -4.934 1.00 0.00 C ATOM 97 CE LYS A 7 -13.287 -0.239 -4.118 1.00 0.00 C ATOM 98 NZ LYS A 7 -14.440 -0.406 -5.015 1.00 0.00 N ATOM 0 H LYS A 7 -9.149 2.548 -3.320 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.270 -0.238 -3.404 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.738 1.530 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.437 -0.182 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.671 -0.642 -3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.025 1.069 -3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.206 1.004 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.847 -0.705 -5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.125 -1.152 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.485 0.557 -3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.286 -0.631 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.599 0.476 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.251 -1.180 -5.683 1.00 0.00 H new ATOM 111 N CYS A 8 -6.131 0.071 -4.752 1.00 0.00 N ATOM 112 CA CYS A 8 -4.949 0.335 -5.567 1.00 0.00 C ATOM 113 C CYS A 8 -5.248 0.131 -7.034 1.00 0.00 C ATOM 114 O CYS A 8 -6.332 -0.275 -7.451 1.00 0.00 O ATOM 115 CB CYS A 8 -3.751 -0.533 -5.180 1.00 0.00 C ATOM 116 SG CYS A 8 -3.799 -2.145 -5.995 1.00 0.00 S ATOM 0 H CYS A 8 -6.117 -0.783 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.685 1.376 -5.379 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.828 -0.018 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.737 -0.672 -4.099 1.00 0.00 H new ATOM 121 N SER A 9 -4.219 0.423 -7.797 1.00 0.00 N ATOM 122 CA SER A 9 -4.307 0.288 -9.246 1.00 0.00 C ATOM 123 C SER A 9 -2.941 -0.188 -9.673 1.00 0.00 C ATOM 124 O SER A 9 -2.520 -0.111 -10.826 1.00 0.00 O ATOM 125 CB SER A 9 -4.611 1.665 -9.796 1.00 0.00 C ATOM 126 OG SER A 9 -5.024 1.583 -11.152 1.00 0.00 O ATOM 0 H SER A 9 -3.318 0.752 -7.450 1.00 0.00 H new ATOM 0 HA SER A 9 -5.076 -0.402 -9.595 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.393 2.136 -9.200 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.726 2.297 -9.717 1.00 0.00 H new ATOM 0 HG SER A 9 -4.424 0.981 -11.641 1.00 0.00 H new ATOM 132 N GLY A 10 -2.258 -0.696 -8.669 1.00 0.00 N ATOM 133 CA GLY A 10 -0.912 -1.203 -8.902 1.00 0.00 C ATOM 134 C GLY A 10 -0.048 -1.214 -7.664 1.00 0.00 C ATOM 135 O GLY A 10 -0.256 -0.438 -6.734 1.00 0.00 O ATOM 0 H GLY A 10 -2.595 -0.771 -7.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.978 -2.216 -9.298 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.430 -0.593 -9.666 1.00 0.00 H new ATOM 139 N SER A 11 0.876 -2.171 -7.645 1.00 0.00 N ATOM 140 CA SER A 11 1.808 -2.274 -6.509 1.00 0.00 C ATOM 141 C SER A 11 2.648 -0.970 -6.574 1.00 0.00 C ATOM 142 O SER A 11 2.844 -0.359 -5.525 1.00 0.00 O ATOM 143 CB SER A 11 2.491 -3.635 -6.418 1.00 0.00 C ATOM 144 OG SER A 11 3.041 -4.039 -7.661 1.00 0.00 O ATOM 0 H SER A 11 1.004 -2.870 -8.376 1.00 0.00 H new ATOM 0 HA SER A 11 1.342 -2.297 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.281 -3.594 -5.668 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.770 -4.380 -6.081 1.00 0.00 H new ATOM 0 HG SER A 11 3.470 -4.914 -7.560 1.00 0.00 H new ATOM 150 N PRO A 12 3.126 -0.384 -7.709 1.00 0.00 N ATOM 151 CA PRO A 12 3.856 0.887 -7.580 1.00 0.00 C ATOM 152 C PRO A 12 2.889 2.059 -7.242 1.00 0.00 C ATOM 153 O PRO A 12 3.347 3.111 -6.798 1.00 0.00 O ATOM 154 CB PRO A 12 4.532 1.112 -8.924 1.00 0.00 C ATOM 155 CG PRO A 12 4.989 -0.287 -9.276 1.00 0.00 C ATOM 156 CD PRO A 12 3.876 -1.171 -8.723 1.00 0.00 C ATOM 0 HA PRO A 12 4.581 0.847 -6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.843 1.516 -9.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.367 1.809 -8.851 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.105 -0.413 -10.352 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.952 -0.522 -8.822 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.211 -1.492 -9.524 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.293 -2.072 -8.274 1.00 0.00 H new ATOM 164 N GLN A 13 1.556 1.914 -7.433 1.00 0.00 N ATOM 165 CA GLN A 13 0.608 2.990 -7.103 1.00 0.00 C ATOM 166 C GLN A 13 0.124 2.822 -5.638 1.00 0.00 C ATOM 167 O GLN A 13 -0.635 3.634 -5.112 1.00 0.00 O ATOM 168 CB GLN A 13 -0.572 2.949 -8.073 1.00 0.00 C ATOM 169 CG GLN A 13 -0.118 3.297 -9.490 1.00 0.00 C ATOM 170 CD GLN A 13 -1.308 3.403 -10.429 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.206 4.225 -10.247 1.00 0.00 O ATOM 172 NE2 GLN A 13 -1.327 2.567 -11.450 1.00 0.00 N ATOM 0 H GLN A 13 1.123 1.071 -7.810 1.00 0.00 H new ATOM 0 HA GLN A 13 1.100 3.958 -7.198 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.023 1.957 -8.064 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.340 3.651 -7.749 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.428 4.240 -9.480 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.571 2.534 -9.853 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.568 1.897 -11.575 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.100 2.591 -12.115 1.00 0.00 H new ATOM 181 N CYS A 14 0.573 1.748 -4.978 1.00 0.00 N ATOM 182 CA CYS A 14 0.227 1.442 -3.580 1.00 0.00 C ATOM 183 C CYS A 14 1.392 1.973 -2.755 1.00 0.00 C ATOM 184 O CYS A 14 1.305 2.353 -1.585 1.00 0.00 O ATOM 185 CB CYS A 14 0.252 -0.071 -3.422 1.00 0.00 C ATOM 186 SG CYS A 14 0.095 -0.541 -1.697 1.00 0.00 S ATOM 0 H CYS A 14 1.193 1.058 -5.402 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.738 1.858 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.560 -0.514 -3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.183 -0.467 -3.827 1.00 0.00 H new ATOM 191 N LEU A 15 2.490 2.104 -3.494 1.00 0.00 N ATOM 192 CA LEU A 15 3.746 2.599 -2.919 1.00 0.00 C ATOM 193 C LEU A 15 3.759 4.124 -2.793 1.00 0.00 C ATOM 194 O LEU A 15 4.536 4.678 -2.016 1.00 0.00 O ATOM 195 CB LEU A 15 4.882 2.109 -3.826 1.00 0.00 C ATOM 196 CG LEU A 15 6.295 2.561 -3.433 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.693 2.065 -2.045 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.280 1.988 -4.448 1.00 0.00 C ATOM 0 H LEU A 15 2.540 1.877 -4.487 1.00 0.00 H new ATOM 0 HA LEU A 15 3.866 2.217 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.862 1.019 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.682 2.449 -4.842 1.00 0.00 H new ATOM 0 HG LEU A 15 6.311 3.651 -3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.700 2.409 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.994 2.455 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.669 0.975 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.292 2.297 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.220 0.900 -4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.033 2.357 -5.443 1.00 0.00 H new ATOM 210 N LYS A 16 2.843 4.804 -3.462 1.00 0.00 N ATOM 211 CA LYS A 16 2.796 6.265 -3.368 1.00 0.00 C ATOM 212 C LYS A 16 2.035 6.584 -2.054 1.00 0.00 C ATOM 213 O LYS A 16 2.656 7.291 -1.262 1.00 0.00 O ATOM 214 CB LYS A 16 2.222 6.912 -4.634 1.00 0.00 C ATOM 215 CG LYS A 16 3.100 6.628 -5.852 1.00 0.00 C ATOM 216 CD LYS A 16 2.546 7.344 -7.080 1.00 0.00 C ATOM 217 CE LYS A 16 3.421 7.066 -8.299 1.00 0.00 C ATOM 218 NZ LYS A 16 2.874 7.761 -9.473 1.00 0.00 N ATOM 0 H LYS A 16 2.134 4.386 -4.065 1.00 0.00 H new ATOM 0 HA LYS A 16 3.791 6.707 -3.317 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.215 6.534 -4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.137 7.989 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.120 6.959 -5.659 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.142 5.555 -6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.526 7.011 -7.273 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.501 8.417 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.441 7.400 -8.110 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.467 5.994 -8.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.473 7.569 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.908 7.422 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.853 8.785 -9.292 1.00 0.00 H new ATOM 231 N PRO A 17 0.828 6.128 -1.620 1.00 0.00 N ATOM 232 CA PRO A 17 0.316 6.563 -0.317 1.00 0.00 C ATOM 233 C PRO A 17 0.954 5.750 0.820 1.00 0.00 C ATOM 234 O PRO A 17 0.964 6.186 1.972 1.00 0.00 O ATOM 235 CB PRO A 17 -1.190 6.321 -0.392 1.00 0.00 C ATOM 236 CG PRO A 17 -1.341 5.225 -1.437 1.00 0.00 C ATOM 237 CD PRO A 17 -0.259 5.574 -2.451 1.00 0.00 C ATOM 0 HA PRO A 17 0.551 7.606 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.592 6.010 0.572 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.725 7.225 -0.683 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.189 4.234 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.334 5.229 -1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.069 4.695 -3.006 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.614 6.300 -3.183 1.00 0.00 H new ATOM 245 N CYS A 18 1.608 4.628 0.526 1.00 0.00 N ATOM 246 CA CYS A 18 2.208 3.870 1.624 1.00 0.00 C ATOM 247 C CYS A 18 3.492 4.561 2.015 1.00 0.00 C ATOM 248 O CYS A 18 3.823 4.604 3.195 1.00 0.00 O ATOM 249 CB CYS A 18 2.624 2.464 1.200 1.00 0.00 C ATOM 250 SG CYS A 18 1.264 1.299 1.309 1.00 0.00 S ATOM 0 H CYS A 18 1.733 4.239 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 18 1.468 3.813 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.998 2.490 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.445 2.123 1.831 1.00 0.00 H new ATOM 255 N LYS A 19 4.183 5.174 1.062 1.00 0.00 N ATOM 256 CA LYS A 19 5.435 5.862 1.409 1.00 0.00 C ATOM 257 C LYS A 19 5.137 7.278 1.910 1.00 0.00 C ATOM 258 O LYS A 19 5.990 7.899 2.544 1.00 0.00 O ATOM 259 CB LYS A 19 6.335 5.887 0.169 1.00 0.00 C ATOM 260 CG LYS A 19 7.705 6.543 0.373 1.00 0.00 C ATOM 261 CD LYS A 19 8.594 5.759 1.337 1.00 0.00 C ATOM 262 CE LYS A 19 9.983 6.388 1.403 1.00 0.00 C ATOM 263 NZ LYS A 19 10.832 5.623 2.328 1.00 0.00 N ATOM 0 H LYS A 19 3.918 5.214 0.078 1.00 0.00 H new ATOM 0 HA LYS A 19 5.948 5.333 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.487 4.863 -0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.813 6.414 -0.629 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.209 6.631 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.566 7.555 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.145 5.747 2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.672 4.722 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.433 6.404 0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.908 7.423 1.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.777 6.055 2.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.406 5.630 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.914 4.642 1.993 1.00 0.00 H new ATOM 276 N ASP A 20 3.919 7.777 1.664 1.00 0.00 N ATOM 277 CA ASP A 20 3.542 9.123 2.114 1.00 0.00 C ATOM 278 C ASP A 20 2.948 9.055 3.507 1.00 0.00 C ATOM 279 O ASP A 20 2.860 10.023 4.262 1.00 0.00 O ATOM 280 CB ASP A 20 2.565 9.763 1.132 1.00 0.00 C ATOM 281 CG ASP A 20 2.227 11.181 1.562 1.00 0.00 C ATOM 282 OD1 ASP A 20 3.059 11.971 2.006 1.00 0.00 O ATOM 283 OD2 ASP A 20 0.897 11.463 1.394 1.00 0.00 O ATOM 0 H ASP A 20 3.186 7.276 1.162 1.00 0.00 H new ATOM 0 HA ASP A 20 4.435 9.747 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.000 9.774 0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.654 9.167 1.076 1.00 0.00 H new ATOM 289 N ALA A 21 2.550 7.849 3.822 1.00 0.00 N ATOM 290 CA ALA A 21 1.957 7.578 5.130 1.00 0.00 C ATOM 291 C ALA A 21 3.090 7.343 6.130 1.00 0.00 C ATOM 292 O ALA A 21 2.921 7.553 7.330 1.00 0.00 O ATOM 293 CB ALA A 21 1.050 6.352 5.045 1.00 0.00 C ATOM 0 H ALA A 21 2.619 7.039 3.206 1.00 0.00 H new ATOM 0 HA ALA A 21 1.351 8.423 5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.611 6.155 6.023 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.256 6.536 4.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.635 5.488 4.729 1.00 0.00 H new ATOM 299 N GLY A 22 4.237 6.895 5.623 1.00 0.00 N ATOM 300 CA GLY A 22 5.400 6.637 6.483 1.00 0.00 C ATOM 301 C GLY A 22 5.642 5.146 6.676 1.00 0.00 C ATOM 302 O GLY A 22 6.366 4.732 7.581 1.00 0.00 O ATOM 0 H GLY A 22 4.390 6.704 4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.286 7.095 6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.246 7.109 7.454 1.00 0.00 H new ATOM 306 N MET A 23 5.008 4.341 5.840 1.00 0.00 N ATOM 307 CA MET A 23 5.177 2.889 5.945 1.00 0.00 C ATOM 308 C MET A 23 6.391 2.482 5.123 1.00 0.00 C ATOM 309 O MET A 23 7.104 3.334 4.594 1.00 0.00 O ATOM 310 CB MET A 23 3.886 2.218 5.478 1.00 0.00 C ATOM 311 CG MET A 23 2.754 2.618 6.422 1.00 0.00 C ATOM 312 SD MET A 23 1.782 1.169 6.859 1.00 0.00 S ATOM 313 CE MET A 23 2.942 0.426 8.020 1.00 0.00 C ATOM 0 H MET A 23 4.384 4.652 5.095 1.00 0.00 H new ATOM 0 HA MET A 23 5.359 2.571 6.972 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.651 2.521 4.458 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.005 1.135 5.470 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.164 3.077 7.322 1.00 0.00 H new ATOM 0 HG3 MET A 23 2.118 3.364 5.946 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.436 -0.350 8.594 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.775 -0.014 7.471 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.318 1.192 8.698 1.00 0.00 H new ATOM 323 N ARG A 24 6.648 1.185 5.022 1.00 0.00 N ATOM 324 CA ARG A 24 7.798 0.743 4.243 1.00 0.00 C ATOM 325 C ARG A 24 7.317 0.762 2.797 1.00 0.00 C ATOM 326 O ARG A 24 6.930 1.800 2.263 1.00 0.00 O ATOM 327 CB ARG A 24 8.286 -0.577 4.871 1.00 0.00 C ATOM 328 CG ARG A 24 9.715 -0.997 4.498 1.00 0.00 C ATOM 329 CD ARG A 24 10.781 -0.163 5.209 1.00 0.00 C ATOM 330 NE ARG A 24 12.100 -0.711 4.893 1.00 0.00 N ATOM 331 CZ ARG A 24 13.181 -0.151 5.414 1.00 0.00 C ATOM 332 NH1 ARG A 24 13.083 0.896 6.214 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.372 -0.644 5.131 1.00 0.00 N ATOM 0 H ARG A 24 6.098 0.442 5.453 1.00 0.00 H new ATOM 0 HA ARG A 24 8.697 1.360 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.223 -0.488 5.956 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.603 -1.374 4.576 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.857 -2.049 4.747 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.847 -0.904 3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.719 0.878 4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.615 -0.178 6.286 1.00 0.00 H new ATOM 0 HE ARG A 24 12.186 -1.519 4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.166 1.283 6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.924 1.317 6.608 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.456 -1.452 4.514 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.208 -0.217 5.529 1.00 0.00 H new ATOM 346 N PHE A 25 7.321 -0.387 2.176 1.00 0.00 N ATOM 347 CA PHE A 25 6.877 -0.470 0.785 1.00 0.00 C ATOM 348 C PHE A 25 5.365 -0.608 0.757 1.00 0.00 C ATOM 349 O PHE A 25 4.731 -0.811 1.790 1.00 0.00 O ATOM 350 CB PHE A 25 7.491 -1.682 0.096 1.00 0.00 C ATOM 351 CG PHE A 25 8.963 -1.796 0.415 1.00 0.00 C ATOM 352 CD1 PHE A 25 9.819 -0.867 -0.032 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.411 -2.825 1.147 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.125 -0.968 0.251 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.717 -2.926 1.430 1.00 0.00 C ATOM 356 CZ PHE A 25 11.574 -1.998 0.982 1.00 0.00 C ATOM 0 H PHE A 25 7.618 -1.271 2.590 1.00 0.00 H new ATOM 0 HA PHE A 25 7.192 0.433 0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.975 -2.587 0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.354 -1.600 -0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.456 -0.037 -0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.720 -3.572 1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.815 -0.220 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.079 -3.755 2.019 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.626 -2.080 1.210 1.00 0.00 H new ATOM 366 N GLY A 26 4.813 -0.508 -0.443 1.00 0.00 N ATOM 367 CA GLY A 26 3.360 -0.623 -0.622 1.00 0.00 C ATOM 368 C GLY A 26 3.075 -1.883 -1.409 1.00 0.00 C ATOM 369 O GLY A 26 3.301 -1.909 -2.619 1.00 0.00 O ATOM 0 H GLY A 26 5.337 -0.349 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.860 -0.659 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.972 0.249 -1.149 1.00 0.00 H new ATOM 373 N LYS A 27 2.598 -2.916 -0.722 1.00 0.00 N ATOM 374 CA LYS A 27 2.303 -4.174 -1.431 1.00 0.00 C ATOM 375 C LYS A 27 0.830 -4.234 -1.787 1.00 0.00 C ATOM 376 O LYS A 27 -0.014 -4.343 -0.900 1.00 0.00 O ATOM 377 CB LYS A 27 2.694 -5.380 -0.577 1.00 0.00 C ATOM 378 CG LYS A 27 4.209 -5.449 -0.400 1.00 0.00 C ATOM 379 CD LYS A 27 4.595 -6.713 0.365 1.00 0.00 C ATOM 380 CE LYS A 27 6.113 -6.833 0.466 1.00 0.00 C ATOM 381 NZ LYS A 27 6.466 -8.051 1.210 1.00 0.00 N ATOM 0 H LYS A 27 2.411 -2.920 0.281 1.00 0.00 H new ATOM 0 HA LYS A 27 2.890 -4.203 -2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.212 -5.313 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.336 -6.296 -1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.697 -5.442 -1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.560 -4.568 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.159 -6.688 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.188 -7.589 -0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.552 -6.864 -0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.524 -5.957 0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.501 -8.129 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.060 -8.004 2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.087 -8.883 0.714 1.00 0.00 H new ATOM 394 N CYS A 28 0.491 -4.170 -3.069 1.00 0.00 N ATOM 395 CA CYS A 28 -0.933 -4.231 -3.397 1.00 0.00 C ATOM 396 C CYS A 28 -1.408 -5.668 -3.236 1.00 0.00 C ATOM 397 O CYS A 28 -0.738 -6.617 -3.642 1.00 0.00 O ATOM 398 CB CYS A 28 -1.323 -3.680 -4.765 1.00 0.00 C ATOM 399 SG CYS A 28 -3.127 -3.563 -4.763 1.00 0.00 S ATOM 0 H CYS A 28 1.134 -4.081 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.434 -3.563 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.869 -2.704 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.976 -4.337 -5.563 1.00 0.00 H new ATOM 404 N MET A 29 -2.568 -5.822 -2.616 1.00 0.00 N ATOM 405 CA MET A 29 -3.136 -7.157 -2.400 1.00 0.00 C ATOM 406 C MET A 29 -4.641 -7.016 -2.557 1.00 0.00 C ATOM 407 O MET A 29 -5.267 -6.200 -1.880 1.00 0.00 O ATOM 408 CB MET A 29 -2.849 -7.668 -0.985 1.00 0.00 C ATOM 409 CG MET A 29 -1.402 -8.124 -0.803 1.00 0.00 C ATOM 410 SD MET A 29 -1.137 -8.668 0.894 1.00 0.00 S ATOM 411 CE MET A 29 -1.950 -10.274 0.833 1.00 0.00 C ATOM 0 H MET A 29 -3.134 -5.054 -2.255 1.00 0.00 H new ATOM 0 HA MET A 29 -2.699 -7.861 -3.108 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.070 -6.878 -0.267 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.518 -8.499 -0.761 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.179 -8.937 -1.494 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.722 -7.307 -1.042 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.673 -10.856 1.712 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.031 -10.134 0.816 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.639 -10.805 -0.066 1.00 0.00 H new ATOM 421 N ASN A 30 -5.195 -7.817 -3.473 1.00 0.00 N ATOM 422 CA ASN A 30 -6.644 -7.835 -3.783 1.00 0.00 C ATOM 423 C ASN A 30 -7.254 -6.455 -4.042 1.00 0.00 C ATOM 424 O ASN A 30 -8.315 -6.110 -3.521 1.00 0.00 O ATOM 425 CB ASN A 30 -7.444 -8.642 -2.745 1.00 0.00 C ATOM 426 CG ASN A 30 -7.587 -8.015 -1.361 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.456 -7.183 -1.108 1.00 0.00 O ATOM 428 ND2 ASN A 30 -6.734 -8.427 -0.441 1.00 0.00 N ATOM 0 H ASN A 30 -4.654 -8.479 -4.029 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.724 -8.355 -4.738 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.443 -8.818 -3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.970 -9.617 -2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.786 -8.054 0.507 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.023 -9.118 -0.678 1.00 0.00 H new ATOM 435 N ARG A 31 -6.551 -5.663 -4.849 1.00 0.00 N ATOM 436 CA ARG A 31 -6.995 -4.306 -5.192 1.00 0.00 C ATOM 437 C ARG A 31 -7.099 -3.427 -3.942 1.00 0.00 C ATOM 438 O ARG A 31 -8.028 -2.637 -3.783 1.00 0.00 O ATOM 439 CB ARG A 31 -8.284 -4.335 -6.019 1.00 0.00 C ATOM 440 CG ARG A 31 -8.468 -3.042 -6.816 1.00 0.00 C ATOM 441 CD ARG A 31 -9.786 -3.040 -7.591 1.00 0.00 C ATOM 442 NE ARG A 31 -9.757 -4.059 -8.641 1.00 0.00 N ATOM 443 CZ ARG A 31 -10.810 -4.214 -9.429 1.00 0.00 C ATOM 444 NH1 ARG A 31 -11.885 -3.461 -9.277 1.00 0.00 N ATOM 445 NH2 ARG A 31 -10.786 -5.132 -10.377 1.00 0.00 N ATOM 0 H ARG A 31 -5.668 -5.935 -5.281 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.238 -3.846 -5.827 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.260 -5.184 -6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.138 -4.481 -5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.443 -2.189 -6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.637 -2.921 -7.511 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.616 -3.232 -6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.955 -2.058 -8.032 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.932 -4.646 -8.765 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.910 -2.750 -8.546 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.689 -3.591 -9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.960 -5.717 -10.499 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.594 -5.256 -10.987 1.00 0.00 H new ATOM 458 N LYS A 32 -6.138 -3.553 -3.031 1.00 0.00 N ATOM 459 CA LYS A 32 -6.166 -2.745 -1.810 1.00 0.00 C ATOM 460 C LYS A 32 -4.716 -2.585 -1.385 1.00 0.00 C ATOM 461 O LYS A 32 -3.969 -3.557 -1.286 1.00 0.00 O ATOM 462 CB LYS A 32 -6.917 -3.440 -0.671 1.00 0.00 C ATOM 463 CG LYS A 32 -8.434 -3.279 -0.759 1.00 0.00 C ATOM 464 CD LYS A 32 -9.112 -3.975 0.418 1.00 0.00 C ATOM 465 CE LYS A 32 -10.627 -3.814 0.332 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.264 -4.489 1.472 1.00 0.00 N ATOM 0 H LYS A 32 -5.346 -4.191 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.673 -1.801 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.671 -4.502 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.571 -3.038 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.694 -2.221 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.797 -3.700 -1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.852 -5.034 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.748 -3.555 1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.890 -2.756 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.994 -4.235 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.296 -4.377 1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.024 -5.501 1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.923 -4.068 2.360 1.00 0.00 H new ATOM 479 N CYS A 33 -4.305 -1.362 -1.107 1.00 0.00 N ATOM 480 CA CYS A 33 -2.924 -1.163 -0.699 1.00 0.00 C ATOM 481 C CYS A 33 -2.626 -1.649 0.700 1.00 0.00 C ATOM 482 O CYS A 33 -3.034 -1.080 1.712 1.00 0.00 O ATOM 483 CB CYS A 33 -2.730 0.327 -0.771 1.00 0.00 C ATOM 484 SG CYS A 33 -1.010 0.802 -0.730 1.00 0.00 S ATOM 0 H CYS A 33 -4.880 -0.521 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.254 -1.735 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.185 0.704 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.252 0.798 0.062 1.00 0.00 H new ATOM 489 N HIS A 34 -1.946 -2.771 0.677 1.00 0.00 N ATOM 490 CA HIS A 34 -1.537 -3.426 1.926 1.00 0.00 C ATOM 491 C HIS A 34 -0.077 -3.081 2.135 1.00 0.00 C ATOM 492 O HIS A 34 0.783 -3.727 1.540 1.00 0.00 O ATOM 493 CB HIS A 34 -1.703 -4.946 1.848 1.00 0.00 C ATOM 494 CG HIS A 34 -3.109 -5.414 2.163 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.372 -6.531 2.945 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.298 -4.823 1.711 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.744 -6.502 2.890 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.388 -5.525 2.181 1.00 0.00 N ATOM 0 H HIS A 34 -1.661 -3.255 -0.174 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.160 -3.081 2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.431 -5.283 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.007 -5.416 2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.352 -3.945 1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.318 -7.255 3.410 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.385 -5.363 2.041 1.00 0.00 H new ATOM 506 N CYS A 35 0.258 -2.105 2.959 1.00 0.00 N ATOM 507 CA CYS A 35 1.684 -1.825 3.110 1.00 0.00 C ATOM 508 C CYS A 35 2.376 -2.911 3.917 1.00 0.00 C ATOM 509 O CYS A 35 1.738 -3.798 4.480 1.00 0.00 O ATOM 510 CB CYS A 35 1.986 -0.481 3.744 1.00 0.00 C ATOM 511 SG CYS A 35 0.871 0.827 3.209 1.00 0.00 S ATOM 0 H CYS A 35 -0.382 -1.525 3.502 1.00 0.00 H new ATOM 0 HA CYS A 35 2.071 -1.801 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.928 -0.577 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.010 -0.196 3.504 1.00 0.00 H new ATOM 516 N THR A 36 3.698 -2.836 3.943 1.00 0.00 N ATOM 517 CA THR A 36 4.474 -3.828 4.689 1.00 0.00 C ATOM 518 C THR A 36 4.776 -3.221 6.075 1.00 0.00 C ATOM 519 O THR A 36 5.480 -2.212 6.088 1.00 0.00 O ATOM 520 CB THR A 36 5.774 -4.037 3.915 1.00 0.00 C ATOM 521 OG1 THR A 36 5.453 -4.476 2.603 1.00 0.00 O ATOM 522 CG2 THR A 36 6.660 -5.087 4.582 1.00 0.00 C ATOM 0 H THR A 36 4.249 -2.120 3.471 1.00 0.00 H new ATOM 0 HA THR A 36 3.950 -4.776 4.809 1.00 0.00 H new ATOM 0 HB THR A 36 6.319 -3.094 3.893 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.048 -4.040 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.576 -5.210 4.004 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.909 -4.764 5.593 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.128 -6.037 4.625 1.00 0.00 H new ATOM 530 N PRO A 37 4.356 -3.717 7.249 1.00 0.00 N ATOM 531 CA PRO A 37 4.704 -3.051 8.507 1.00 0.00 C ATOM 532 C PRO A 37 6.191 -3.094 8.827 1.00 0.00 C ATOM 533 O PRO A 37 6.808 -4.154 8.921 1.00 0.00 O ATOM 534 CB PRO A 37 3.911 -3.844 9.544 1.00 0.00 C ATOM 535 CG PRO A 37 2.720 -4.389 8.764 1.00 0.00 C ATOM 536 CD PRO A 37 3.315 -4.737 7.405 1.00 0.00 C ATOM 0 HA PRO A 37 4.470 -1.987 8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.508 -4.648 9.973 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.590 -3.210 10.370 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.289 -5.264 9.250 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.925 -3.649 8.676 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.728 -5.746 7.388 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.571 -4.684 6.610 1.00 0.00 H new ATOM 544 N LYS A 38 6.775 -1.922 8.999 1.00 0.00 N ATOM 545 CA LYS A 38 8.202 -1.885 9.310 1.00 0.00 C ATOM 546 C LYS A 38 8.414 -2.409 10.721 1.00 0.00 C ATOM 547 O LYS A 38 7.598 -2.260 11.630 1.00 0.00 O ATOM 548 CB LYS A 38 8.697 -0.445 9.182 1.00 0.00 C ATOM 549 CG LYS A 38 10.215 -0.361 9.343 1.00 0.00 C ATOM 550 CD LYS A 38 10.747 1.042 9.031 1.00 0.00 C ATOM 551 CE LYS A 38 10.296 2.117 10.024 1.00 0.00 C ATOM 552 NZ LYS A 38 10.779 1.813 11.379 1.00 0.00 N ATOM 553 OXT LYS A 38 9.612 -3.059 10.851 1.00 0.00 O ATOM 0 H LYS A 38 6.312 -1.016 8.934 1.00 0.00 H new ATOM 0 HA LYS A 38 8.764 -2.512 8.618 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.410 -0.045 8.210 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.215 0.176 9.937 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.487 -0.634 10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.691 -1.085 8.681 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.836 1.011 9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.422 1.328 8.030 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.672 3.090 9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.208 2.182 10.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.626 2.637 11.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.259 0.996 11.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.794 1.591 11.344 1.00 0.00 H new