USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 352 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 33 HIS : no HD1:sc= -0.59 X(o=-0.028,f=0.088) USER MOD Set 1.2: A 44 THR OG1 : rot 56:sc= 0.562 USER MOD Set 2.1: A 9 THR OG1 : rot 55:sc= 2.09 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 177:sc= 0.708 (180deg=-0.754) USER MOD Single : A 2 THR OG1 : rot 21:sc= 0.213 USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0518 (180deg=-0.331) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0731 USER MOD Single : A 16 ASN : amide:sc= 0.726 K(o=0.73,f=-5.4!) USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 0.638! (180deg=0.229) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.00596 (180deg=-0.101) USER MOD Single : A 30 SER OG : rot 180:sc= -0.46 USER MOD Single : A 35 SER OG : rot -78:sc= 0.627 USER MOD Single : A 36 LYS NZ :NH3+ 157:sc= -0.142 (180deg=-0.583) USER MOD Single : A 45 LYS NZ :NH3+ -109:sc= 0.844 (180deg=-0.00148) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -10.158 8.474 -6.498 1.00 0.00 N ATOM 14 CA THR A 2 -9.277 7.764 -5.584 1.00 0.00 C ATOM 15 C THR A 2 -9.135 6.310 -6.020 1.00 0.00 C ATOM 16 O THR A 2 -10.105 5.549 -5.995 1.00 0.00 O ATOM 17 CB THR A 2 -9.812 7.815 -4.139 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.189 9.158 -3.806 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.761 7.324 -3.153 1.00 0.00 C ATOM 0 HA THR A 2 -8.304 8.254 -5.610 1.00 0.00 H new ATOM 0 HB THR A 2 -10.682 7.162 -4.074 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.341 9.669 -4.629 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.162 7.370 -2.141 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.492 6.295 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.875 7.956 -3.221 1.00 0.00 H new ATOM 27 N CYS A 3 -7.937 5.934 -6.424 1.00 0.00 N ATOM 28 CA CYS A 3 -7.672 4.578 -6.874 1.00 0.00 C ATOM 29 C CYS A 3 -6.794 3.843 -5.875 1.00 0.00 C ATOM 30 O CYS A 3 -5.875 4.426 -5.300 1.00 0.00 O ATOM 31 CB CYS A 3 -7.012 4.602 -8.255 1.00 0.00 C ATOM 32 SG CYS A 3 -8.135 5.103 -9.599 1.00 0.00 S ATOM 0 H CYS A 3 -7.126 6.552 -6.450 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.620 4.045 -6.948 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.163 5.285 -8.230 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.616 3.611 -8.475 1.00 0.00 H new ATOM 37 N LYS A 4 -7.080 2.563 -5.665 1.00 0.00 N ATOM 38 CA LYS A 4 -6.310 1.760 -4.731 1.00 0.00 C ATOM 39 C LYS A 4 -6.290 0.299 -5.145 1.00 0.00 C ATOM 40 O LYS A 4 -7.286 -0.236 -5.634 1.00 0.00 O ATOM 41 CB LYS A 4 -6.857 1.893 -3.308 1.00 0.00 C ATOM 42 CG LYS A 4 -8.299 1.451 -3.145 1.00 0.00 C ATOM 43 CD LYS A 4 -8.758 1.604 -1.705 1.00 0.00 C ATOM 44 CE LYS A 4 -10.207 1.175 -1.535 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.126 1.958 -2.407 1.00 0.00 N ATOM 0 H LYS A 4 -7.838 2.063 -6.129 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.287 2.137 -4.748 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.232 1.306 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.772 2.934 -2.995 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.940 2.042 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.401 0.411 -3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.121 1.006 -1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.646 2.643 -1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.301 0.115 -1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.502 1.299 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.107 1.823 -2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.880 2.967 -2.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.034 1.631 -3.390 1.00 0.00 H new ATOM 59 N ALA A 5 -5.141 -0.322 -4.937 1.00 0.00 N ATOM 60 CA ALA A 5 -4.920 -1.723 -5.263 1.00 0.00 C ATOM 61 C ALA A 5 -3.638 -2.185 -4.592 1.00 0.00 C ATOM 62 O ALA A 5 -2.721 -1.381 -4.400 1.00 0.00 O ATOM 63 CB ALA A 5 -4.833 -1.922 -6.771 1.00 0.00 C ATOM 0 H ALA A 5 -4.325 0.137 -4.532 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.760 -2.315 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.668 -2.977 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.764 -1.597 -7.235 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.005 -1.335 -7.168 1.00 0.00 H new ATOM 69 N GLU A 6 -3.576 -3.454 -4.214 1.00 0.00 N ATOM 70 CA GLU A 6 -2.399 -3.989 -3.551 1.00 0.00 C ATOM 71 C GLU A 6 -1.179 -3.864 -4.448 1.00 0.00 C ATOM 72 O GLU A 6 -1.262 -4.085 -5.657 1.00 0.00 O ATOM 73 CB GLU A 6 -2.589 -5.458 -3.157 1.00 0.00 C ATOM 74 CG GLU A 6 -3.852 -5.732 -2.359 1.00 0.00 C ATOM 75 CD GLU A 6 -5.024 -6.143 -3.226 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.454 -5.336 -4.073 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.512 -7.283 -3.054 1.00 0.00 O ATOM 0 H GLU A 6 -4.327 -4.130 -4.356 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.248 -3.405 -2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.606 -6.066 -4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.727 -5.780 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.652 -6.519 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.120 -4.838 -1.796 1.00 0.00 H new ATOM 84 N CYS A 7 -0.056 -3.504 -3.845 1.00 0.00 N ATOM 85 CA CYS A 7 1.193 -3.351 -4.583 1.00 0.00 C ATOM 86 C CYS A 7 1.507 -4.650 -5.321 1.00 0.00 C ATOM 87 O CYS A 7 1.554 -5.718 -4.712 1.00 0.00 O ATOM 88 CB CYS A 7 2.345 -2.988 -3.633 1.00 0.00 C ATOM 89 SG CYS A 7 3.878 -2.462 -4.480 1.00 0.00 S ATOM 0 H CYS A 7 0.018 -3.312 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 7 1.081 -2.541 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.016 -2.187 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.568 -3.850 -3.004 1.00 0.00 H new ATOM 94 N PRO A 8 1.696 -4.576 -6.652 1.00 0.00 N ATOM 95 CA PRO A 8 1.977 -5.752 -7.486 1.00 0.00 C ATOM 96 C PRO A 8 3.148 -6.574 -6.962 1.00 0.00 C ATOM 97 O PRO A 8 3.118 -7.803 -6.974 1.00 0.00 O ATOM 98 CB PRO A 8 2.316 -5.146 -8.849 1.00 0.00 C ATOM 99 CG PRO A 8 1.605 -3.838 -8.868 1.00 0.00 C ATOM 100 CD PRO A 8 1.617 -3.339 -7.450 1.00 0.00 C ATOM 0 HA PRO A 8 1.135 -6.444 -7.508 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.391 -5.014 -8.967 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.983 -5.790 -9.663 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.103 -3.133 -9.534 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.584 -3.954 -9.232 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.468 -2.685 -7.262 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.718 -2.768 -7.218 1.00 0.00 H new ATOM 108 N THR A 9 4.173 -5.886 -6.494 1.00 0.00 N ATOM 109 CA THR A 9 5.348 -6.543 -5.954 1.00 0.00 C ATOM 110 C THR A 9 5.221 -6.725 -4.445 1.00 0.00 C ATOM 111 O THR A 9 6.144 -6.407 -3.696 1.00 0.00 O ATOM 112 CB THR A 9 6.614 -5.727 -6.263 1.00 0.00 C ATOM 113 OG1 THR A 9 6.414 -4.362 -5.868 1.00 0.00 O ATOM 114 CG2 THR A 9 6.954 -5.788 -7.745 1.00 0.00 C ATOM 0 H THR A 9 4.215 -4.867 -6.477 1.00 0.00 H new ATOM 0 HA THR A 9 5.427 -7.523 -6.426 1.00 0.00 H new ATOM 0 HB THR A 9 7.446 -6.155 -5.703 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.149 -4.330 -4.925 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.853 -5.203 -7.936 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.127 -6.824 -8.036 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.126 -5.381 -8.325 1.00 0.00 H new ATOM 122 N TRP A 10 4.075 -7.218 -4.000 1.00 0.00 N ATOM 123 CA TRP A 10 3.845 -7.417 -2.581 1.00 0.00 C ATOM 124 C TRP A 10 2.983 -8.645 -2.331 1.00 0.00 C ATOM 125 O TRP A 10 1.874 -8.753 -2.849 1.00 0.00 O ATOM 126 CB TRP A 10 3.158 -6.189 -1.976 1.00 0.00 C ATOM 127 CG TRP A 10 3.110 -6.214 -0.479 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.173 -6.825 0.305 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.029 -5.579 0.412 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.473 -6.631 1.633 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.607 -5.862 1.724 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.175 -4.803 0.224 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.295 -5.394 2.842 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.852 -4.339 1.332 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.411 -4.636 2.626 1.00 0.00 C ATOM 0 H TRP A 10 3.294 -7.486 -4.599 1.00 0.00 H new ATOM 0 HA TRP A 10 4.815 -7.566 -2.107 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.683 -5.291 -2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.142 -6.122 -2.364 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.322 -7.379 -0.064 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.940 -6.998 2.421 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.525 -4.571 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.958 -5.622 3.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.738 -3.736 1.199 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.965 -4.258 3.473 1.00 0.00 H new ATOM 146 N ASP A 11 3.497 -9.544 -1.510 1.00 0.00 N ATOM 147 CA ASP A 11 2.788 -10.761 -1.143 1.00 0.00 C ATOM 148 C ASP A 11 3.231 -11.176 0.253 1.00 0.00 C ATOM 149 O ASP A 11 3.845 -12.221 0.457 1.00 0.00 O ATOM 150 CB ASP A 11 3.043 -11.884 -2.154 1.00 0.00 C ATOM 151 CG ASP A 11 2.141 -13.084 -1.920 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.904 -12.897 -1.861 1.00 0.00 O ATOM 153 OD2 ASP A 11 2.666 -14.212 -1.809 1.00 0.00 O ATOM 0 H ASP A 11 4.417 -9.453 -1.078 1.00 0.00 H new ATOM 0 HA ASP A 11 1.715 -10.569 -1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.885 -11.504 -3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.085 -12.197 -2.091 1.00 0.00 H new ATOM 158 N SER A 12 2.951 -10.310 1.214 1.00 0.00 N ATOM 159 CA SER A 12 3.335 -10.543 2.595 1.00 0.00 C ATOM 160 C SER A 12 2.395 -9.799 3.537 1.00 0.00 C ATOM 161 O SER A 12 1.573 -8.989 3.097 1.00 0.00 O ATOM 162 CB SER A 12 4.781 -10.091 2.826 1.00 0.00 C ATOM 163 OG SER A 12 5.675 -10.777 1.967 1.00 0.00 O ATOM 0 H SER A 12 2.455 -9.432 1.060 1.00 0.00 H new ATOM 0 HA SER A 12 3.264 -11.611 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.861 -9.017 2.656 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.060 -10.271 3.864 1.00 0.00 H new ATOM 0 HG SER A 12 6.590 -10.469 2.134 1.00 0.00 H new ATOM 169 N VAL A 13 2.517 -10.077 4.826 1.00 0.00 N ATOM 170 CA VAL A 13 1.675 -9.443 5.827 1.00 0.00 C ATOM 171 C VAL A 13 2.150 -8.022 6.109 1.00 0.00 C ATOM 172 O VAL A 13 3.278 -7.804 6.550 1.00 0.00 O ATOM 173 CB VAL A 13 1.674 -10.255 7.143 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.793 -9.597 8.194 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.222 -11.685 6.886 1.00 0.00 C ATOM 0 H VAL A 13 3.194 -10.740 5.204 1.00 0.00 H new ATOM 0 HA VAL A 13 0.660 -9.410 5.431 1.00 0.00 H new ATOM 0 HB VAL A 13 2.694 -10.276 7.526 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.812 -10.190 9.108 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.165 -8.594 8.405 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.230 -9.534 7.824 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.227 -12.242 7.823 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.213 -11.679 6.473 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.901 -12.160 6.178 1.00 0.00 H new ATOM 185 N CYS A 14 1.278 -7.061 5.844 1.00 0.00 N ATOM 186 CA CYS A 14 1.589 -5.657 6.064 1.00 0.00 C ATOM 187 C CYS A 14 1.518 -5.337 7.554 1.00 0.00 C ATOM 188 O CYS A 14 0.436 -5.136 8.108 1.00 0.00 O ATOM 189 CB CYS A 14 0.605 -4.781 5.281 1.00 0.00 C ATOM 190 SG CYS A 14 1.043 -3.014 5.190 1.00 0.00 S ATOM 0 H CYS A 14 0.343 -7.230 5.474 1.00 0.00 H new ATOM 0 HA CYS A 14 2.600 -5.451 5.712 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.523 -5.171 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.381 -4.872 5.738 1.00 0.00 H new ATOM 195 N ILE A 15 2.670 -5.303 8.203 1.00 0.00 N ATOM 196 CA ILE A 15 2.726 -5.015 9.628 1.00 0.00 C ATOM 197 C ILE A 15 3.063 -3.548 9.845 1.00 0.00 C ATOM 198 O ILE A 15 2.342 -2.827 10.533 1.00 0.00 O ATOM 199 CB ILE A 15 3.773 -5.898 10.342 1.00 0.00 C ATOM 200 CG1 ILE A 15 3.475 -7.380 10.093 1.00 0.00 C ATOM 201 CG2 ILE A 15 3.794 -5.599 11.837 1.00 0.00 C ATOM 202 CD1 ILE A 15 4.520 -8.318 10.661 1.00 0.00 C ATOM 0 H ILE A 15 3.577 -5.471 7.768 1.00 0.00 H new ATOM 0 HA ILE A 15 1.747 -5.237 10.054 1.00 0.00 H new ATOM 0 HB ILE A 15 4.758 -5.669 9.934 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.506 -7.624 10.528 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.394 -7.549 9.019 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.537 -6.230 12.324 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.048 -4.551 11.995 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.811 -5.802 12.262 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.240 -9.349 10.445 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.487 -8.102 10.208 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.586 -8.179 11.740 1.00 0.00 H new ATOM 214 N ASN A 16 4.148 -3.108 9.229 1.00 0.00 N ATOM 215 CA ASN A 16 4.570 -1.722 9.328 1.00 0.00 C ATOM 216 C ASN A 16 4.142 -0.979 8.068 1.00 0.00 C ATOM 217 O ASN A 16 4.191 -1.534 6.969 1.00 0.00 O ATOM 218 CB ASN A 16 6.087 -1.634 9.536 1.00 0.00 C ATOM 219 CG ASN A 16 6.546 -0.248 9.956 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.485 0.706 9.183 1.00 0.00 O ATOM 221 ND2 ASN A 16 7.007 -0.127 11.192 1.00 0.00 N ATOM 0 H ASN A 16 4.754 -3.693 8.654 1.00 0.00 H new ATOM 0 HA ASN A 16 4.095 -1.256 10.191 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.387 -2.356 10.295 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.592 -1.914 8.612 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.326 0.781 11.531 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.043 -0.941 11.805 1.00 0.00 H new ATOM 228 N LYS A 17 3.694 0.256 8.234 1.00 0.00 N ATOM 229 CA LYS A 17 3.220 1.061 7.114 1.00 0.00 C ATOM 230 C LYS A 17 4.352 1.442 6.154 1.00 0.00 C ATOM 231 O LYS A 17 4.135 1.525 4.947 1.00 0.00 O ATOM 232 CB LYS A 17 2.529 2.326 7.632 1.00 0.00 C ATOM 233 CG LYS A 17 1.646 3.011 6.598 1.00 0.00 C ATOM 234 CD LYS A 17 1.051 4.303 7.140 1.00 0.00 C ATOM 235 CE LYS A 17 -0.028 4.856 6.220 1.00 0.00 C ATOM 236 NZ LYS A 17 0.477 5.101 4.846 1.00 0.00 N ATOM 0 H LYS A 17 3.648 0.726 9.138 1.00 0.00 H new ATOM 0 HA LYS A 17 2.508 0.453 6.556 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.923 2.068 8.500 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.288 3.030 7.972 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.231 3.226 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.843 2.337 6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.629 4.122 8.129 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.841 5.044 7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.862 4.155 6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.414 5.787 6.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.205 5.688 4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.392 5.593 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.599 4.193 4.354 1.00 0.00 H new ATOM 250 N LYS A 18 5.547 1.690 6.696 1.00 0.00 N ATOM 251 CA LYS A 18 6.704 2.092 5.883 1.00 0.00 C ATOM 252 C LYS A 18 6.943 1.158 4.683 1.00 0.00 C ATOM 253 O LYS A 18 6.982 1.633 3.547 1.00 0.00 O ATOM 254 CB LYS A 18 7.968 2.193 6.746 1.00 0.00 C ATOM 255 CG LYS A 18 9.180 2.717 5.989 1.00 0.00 C ATOM 256 CD LYS A 18 10.408 2.815 6.882 1.00 0.00 C ATOM 257 CE LYS A 18 10.854 1.449 7.382 1.00 0.00 C ATOM 258 NZ LYS A 18 12.086 1.537 8.213 1.00 0.00 N ATOM 0 H LYS A 18 5.742 1.620 7.695 1.00 0.00 H new ATOM 0 HA LYS A 18 6.472 3.076 5.477 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.768 2.848 7.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.201 1.209 7.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.395 2.059 5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.953 3.699 5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.223 3.284 6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.188 3.459 7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.053 0.997 7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.036 0.793 6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.357 0.586 8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.858 1.944 7.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.905 2.143 9.039 1.00 0.00 H new ATOM 272 N PRO A 19 7.106 -0.172 4.895 1.00 0.00 N ATOM 273 CA PRO A 19 7.331 -1.124 3.793 1.00 0.00 C ATOM 274 C PRO A 19 6.268 -1.004 2.706 1.00 0.00 C ATOM 275 O PRO A 19 6.574 -1.005 1.509 1.00 0.00 O ATOM 276 CB PRO A 19 7.221 -2.487 4.481 1.00 0.00 C ATOM 277 CG PRO A 19 7.631 -2.224 5.882 1.00 0.00 C ATOM 278 CD PRO A 19 7.094 -0.859 6.202 1.00 0.00 C ATOM 0 HA PRO A 19 8.284 -0.953 3.292 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.205 -2.877 4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.870 -3.225 4.008 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.224 -2.975 6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.716 -2.255 5.987 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.089 -0.910 6.620 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.717 -0.343 6.933 1.00 0.00 H new ATOM 286 N CYS A 20 5.020 -0.891 3.139 1.00 0.00 N ATOM 287 CA CYS A 20 3.897 -0.763 2.226 1.00 0.00 C ATOM 288 C CYS A 20 4.020 0.519 1.406 1.00 0.00 C ATOM 289 O CYS A 20 3.957 0.489 0.176 1.00 0.00 O ATOM 290 CB CYS A 20 2.583 -0.773 3.016 1.00 0.00 C ATOM 291 SG CYS A 20 1.079 -0.728 1.990 1.00 0.00 S ATOM 0 H CYS A 20 4.760 -0.886 4.125 1.00 0.00 H new ATOM 0 HA CYS A 20 3.901 -1.608 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.556 -1.668 3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.573 0.084 3.689 1.00 0.00 H new ATOM 296 N VAL A 21 4.222 1.641 2.094 1.00 0.00 N ATOM 297 CA VAL A 21 4.372 2.932 1.432 1.00 0.00 C ATOM 298 C VAL A 21 5.532 2.898 0.440 1.00 0.00 C ATOM 299 O VAL A 21 5.448 3.472 -0.643 1.00 0.00 O ATOM 300 CB VAL A 21 4.595 4.074 2.450 1.00 0.00 C ATOM 301 CG1 VAL A 21 4.699 5.419 1.748 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.477 4.101 3.477 1.00 0.00 C ATOM 0 H VAL A 21 4.285 1.680 3.111 1.00 0.00 H new ATOM 0 HA VAL A 21 3.443 3.128 0.896 1.00 0.00 H new ATOM 0 HB VAL A 21 5.537 3.884 2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.856 6.204 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.538 5.403 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.778 5.615 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.652 4.912 4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.524 4.259 2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.451 3.152 4.012 1.00 0.00 H new ATOM 312 N ALA A 22 6.608 2.211 0.809 1.00 0.00 N ATOM 313 CA ALA A 22 7.773 2.093 -0.059 1.00 0.00 C ATOM 314 C ALA A 22 7.400 1.396 -1.365 1.00 0.00 C ATOM 315 O ALA A 22 7.739 1.874 -2.455 1.00 0.00 O ATOM 316 CB ALA A 22 8.890 1.341 0.648 1.00 0.00 C ATOM 0 H ALA A 22 6.697 1.728 1.703 1.00 0.00 H new ATOM 0 HA ALA A 22 8.129 3.096 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.752 1.262 -0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.175 1.879 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.544 0.342 0.914 1.00 0.00 H new ATOM 322 N CYS A 23 6.684 0.280 -1.247 1.00 0.00 N ATOM 323 CA CYS A 23 6.244 -0.480 -2.412 1.00 0.00 C ATOM 324 C CYS A 23 5.339 0.384 -3.278 1.00 0.00 C ATOM 325 O CYS A 23 5.479 0.433 -4.501 1.00 0.00 O ATOM 326 CB CYS A 23 5.486 -1.738 -1.970 1.00 0.00 C ATOM 327 SG CYS A 23 5.379 -3.051 -3.240 1.00 0.00 S ATOM 0 H CYS A 23 6.396 -0.118 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 23 7.120 -0.779 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.973 -2.147 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.476 -1.453 -1.676 1.00 0.00 H new ATOM 332 N CYS A 24 4.411 1.056 -2.622 1.00 0.00 N ATOM 333 CA CYS A 24 3.453 1.920 -3.290 1.00 0.00 C ATOM 334 C CYS A 24 4.123 3.091 -4.002 1.00 0.00 C ATOM 335 O CYS A 24 3.811 3.371 -5.156 1.00 0.00 O ATOM 336 CB CYS A 24 2.440 2.426 -2.271 1.00 0.00 C ATOM 337 SG CYS A 24 1.494 1.087 -1.487 1.00 0.00 S ATOM 0 H CYS A 24 4.299 1.019 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 24 2.950 1.334 -4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.961 2.995 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.750 3.112 -2.762 1.00 0.00 H new ATOM 342 N LYS A 25 5.033 3.776 -3.320 1.00 0.00 N ATOM 343 CA LYS A 25 5.721 4.920 -3.912 1.00 0.00 C ATOM 344 C LYS A 25 6.494 4.522 -5.162 1.00 0.00 C ATOM 345 O LYS A 25 6.419 5.205 -6.183 1.00 0.00 O ATOM 346 CB LYS A 25 6.660 5.580 -2.902 1.00 0.00 C ATOM 347 CG LYS A 25 5.931 6.352 -1.813 1.00 0.00 C ATOM 348 CD LYS A 25 6.900 7.047 -0.869 1.00 0.00 C ATOM 349 CE LYS A 25 7.780 6.049 -0.133 1.00 0.00 C ATOM 350 NZ LYS A 25 8.676 6.720 0.847 1.00 0.00 N ATOM 0 H LYS A 25 5.311 3.562 -2.362 1.00 0.00 H new ATOM 0 HA LYS A 25 4.956 5.641 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.281 4.813 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.331 6.258 -3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.274 7.092 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.297 5.670 -1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.526 7.738 -1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.341 7.642 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.152 5.324 0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.380 5.493 -0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.260 6.007 1.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.293 7.394 0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.103 7.229 1.549 1.00 0.00 H new ATOM 364 N LYS A 26 7.227 3.414 -5.091 1.00 0.00 N ATOM 365 CA LYS A 26 7.994 2.958 -6.245 1.00 0.00 C ATOM 366 C LYS A 26 7.057 2.480 -7.359 1.00 0.00 C ATOM 367 O LYS A 26 7.414 2.508 -8.534 1.00 0.00 O ATOM 368 CB LYS A 26 8.992 1.860 -5.856 1.00 0.00 C ATOM 369 CG LYS A 26 8.350 0.543 -5.470 1.00 0.00 C ATOM 370 CD LYS A 26 9.393 -0.502 -5.117 1.00 0.00 C ATOM 371 CE LYS A 26 8.760 -1.870 -4.947 1.00 0.00 C ATOM 372 NZ LYS A 26 8.034 -2.290 -6.175 1.00 0.00 N ATOM 0 H LYS A 26 7.306 2.825 -4.262 1.00 0.00 H new ATOM 0 HA LYS A 26 8.570 3.804 -6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.670 1.689 -6.692 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.597 2.214 -5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.685 0.696 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.735 0.181 -6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.150 -0.543 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.901 -0.216 -4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.532 -2.603 -4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.070 -1.851 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.656 -3.250 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.250 -1.631 -6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.687 -2.283 -6.984 1.00 0.00 H new ATOM 386 N ALA A 27 5.851 2.056 -6.980 1.00 0.00 N ATOM 387 CA ALA A 27 4.859 1.596 -7.949 1.00 0.00 C ATOM 388 C ALA A 27 4.012 2.767 -8.453 1.00 0.00 C ATOM 389 O ALA A 27 3.008 2.576 -9.144 1.00 0.00 O ATOM 390 CB ALA A 27 3.974 0.520 -7.335 1.00 0.00 C ATOM 0 H ALA A 27 5.539 2.022 -6.010 1.00 0.00 H new ATOM 0 HA ALA A 27 5.385 1.165 -8.801 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.241 0.189 -8.070 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.589 -0.326 -7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.458 0.926 -6.465 1.00 0.00 H new ATOM 396 N LYS A 28 4.444 3.976 -8.100 1.00 0.00 N ATOM 397 CA LYS A 28 3.779 5.214 -8.495 1.00 0.00 C ATOM 398 C LYS A 28 2.396 5.364 -7.846 1.00 0.00 C ATOM 399 O LYS A 28 1.380 5.516 -8.533 1.00 0.00 O ATOM 400 CB LYS A 28 3.681 5.325 -10.024 1.00 0.00 C ATOM 401 CG LYS A 28 3.363 6.732 -10.516 1.00 0.00 C ATOM 402 CD LYS A 28 4.412 7.733 -10.052 1.00 0.00 C ATOM 403 CE LYS A 28 4.077 9.148 -10.499 1.00 0.00 C ATOM 404 NZ LYS A 28 4.072 9.280 -11.982 1.00 0.00 N ATOM 0 H LYS A 28 5.274 4.124 -7.526 1.00 0.00 H new ATOM 0 HA LYS A 28 4.396 6.035 -8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.624 5.000 -10.464 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.910 4.642 -10.381 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.311 6.735 -11.605 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.382 7.034 -10.149 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.488 7.703 -8.965 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.387 7.448 -10.447 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.100 9.430 -10.107 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.803 9.843 -10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.991 10.284 -12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.957 8.893 -12.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.264 8.755 -12.375 1.00 0.00 H new ATOM 418 N PHE A 29 2.380 5.361 -6.518 1.00 0.00 N ATOM 419 CA PHE A 29 1.158 5.544 -5.738 1.00 0.00 C ATOM 420 C PHE A 29 1.423 6.598 -4.671 1.00 0.00 C ATOM 421 O PHE A 29 2.548 6.721 -4.192 1.00 0.00 O ATOM 422 CB PHE A 29 0.674 4.246 -5.073 1.00 0.00 C ATOM 423 CG PHE A 29 0.078 3.240 -6.021 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.884 2.446 -6.818 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.298 3.084 -6.105 1.00 0.00 C ATOM 426 CE1 PHE A 29 0.333 1.517 -7.680 1.00 0.00 C ATOM 427 CE2 PHE A 29 -1.855 2.157 -6.966 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.038 1.373 -7.754 1.00 0.00 C ATOM 0 H PHE A 29 3.216 5.231 -5.948 1.00 0.00 H new ATOM 0 HA PHE A 29 0.368 5.860 -6.419 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.514 3.784 -4.555 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.069 4.496 -4.316 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.957 2.554 -6.766 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.942 3.695 -5.490 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.975 0.904 -8.295 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.928 2.047 -7.022 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.470 0.648 -8.428 1.00 0.00 H new ATOM 438 N SER A 30 0.403 7.372 -4.330 1.00 0.00 N ATOM 439 CA SER A 30 0.540 8.438 -3.345 1.00 0.00 C ATOM 440 C SER A 30 0.902 7.904 -1.958 1.00 0.00 C ATOM 441 O SER A 30 1.797 8.434 -1.302 1.00 0.00 O ATOM 442 CB SER A 30 -0.757 9.244 -3.277 1.00 0.00 C ATOM 443 OG SER A 30 -1.195 9.606 -4.579 1.00 0.00 O ATOM 0 H SER A 30 -0.534 7.282 -4.723 1.00 0.00 H new ATOM 0 HA SER A 30 1.360 9.081 -3.665 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.529 8.658 -2.779 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.602 10.141 -2.678 1.00 0.00 H new ATOM 0 HG SER A 30 -2.027 10.120 -4.513 1.00 0.00 H new ATOM 449 N ASP A 31 0.204 6.864 -1.513 1.00 0.00 N ATOM 450 CA ASP A 31 0.460 6.284 -0.193 1.00 0.00 C ATOM 451 C ASP A 31 -0.164 4.900 -0.067 1.00 0.00 C ATOM 452 O ASP A 31 -1.244 4.648 -0.597 1.00 0.00 O ATOM 453 CB ASP A 31 -0.088 7.195 0.910 1.00 0.00 C ATOM 454 CG ASP A 31 0.136 6.619 2.293 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.301 6.334 2.642 1.00 0.00 O ATOM 456 OD2 ASP A 31 -0.851 6.435 3.040 1.00 0.00 O ATOM 0 H ASP A 31 -0.539 6.406 -2.041 1.00 0.00 H new ATOM 0 HA ASP A 31 1.540 6.190 -0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.391 8.172 0.843 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.155 7.352 0.752 1.00 0.00 H new ATOM 461 N GLY A 32 0.519 4.010 0.639 1.00 0.00 N ATOM 462 CA GLY A 32 0.022 2.662 0.830 1.00 0.00 C ATOM 463 C GLY A 32 -0.454 2.418 2.245 1.00 0.00 C ATOM 464 O GLY A 32 0.036 3.035 3.192 1.00 0.00 O ATOM 0 H GLY A 32 1.416 4.200 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.799 2.479 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.810 1.949 0.587 1.00 0.00 H new ATOM 468 N HIS A 33 -1.416 1.524 2.392 1.00 0.00 N ATOM 469 CA HIS A 33 -1.970 1.208 3.698 1.00 0.00 C ATOM 470 C HIS A 33 -2.296 -0.277 3.816 1.00 0.00 C ATOM 471 O HIS A 33 -2.797 -0.894 2.875 1.00 0.00 O ATOM 472 CB HIS A 33 -3.230 2.047 3.951 1.00 0.00 C ATOM 473 CG HIS A 33 -4.363 1.752 3.006 1.00 0.00 C ATOM 474 ND1 HIS A 33 -5.251 0.713 3.197 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.728 2.344 1.842 1.00 0.00 C ATOM 476 CE1 HIS A 33 -6.108 0.680 2.195 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.816 1.658 1.362 1.00 0.00 N ATOM 0 H HIS A 33 -1.831 1.002 1.620 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.220 1.449 4.451 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.569 1.875 4.973 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.972 3.103 3.874 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.252 3.196 1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.914 -0.029 2.077 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.317 1.871 0.500 1.00 0.00 H new ATOM 485 N CYS A 34 -2.021 -0.835 4.980 1.00 0.00 N ATOM 486 CA CYS A 34 -2.294 -2.241 5.240 1.00 0.00 C ATOM 487 C CYS A 34 -3.803 -2.478 5.292 1.00 0.00 C ATOM 488 O CYS A 34 -4.544 -1.664 5.847 1.00 0.00 O ATOM 489 CB CYS A 34 -1.660 -2.668 6.566 1.00 0.00 C ATOM 490 SG CYS A 34 0.086 -2.176 6.772 1.00 0.00 S ATOM 0 H CYS A 34 -1.606 -0.335 5.766 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.863 -2.835 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.242 -2.243 7.384 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.730 -3.752 6.654 1.00 0.00 H new ATOM 495 N SER A 35 -4.260 -3.579 4.712 1.00 0.00 N ATOM 496 CA SER A 35 -5.681 -3.897 4.710 1.00 0.00 C ATOM 497 C SER A 35 -6.055 -4.734 5.932 1.00 0.00 C ATOM 498 O SER A 35 -5.185 -5.199 6.670 1.00 0.00 O ATOM 499 CB SER A 35 -6.069 -4.625 3.423 1.00 0.00 C ATOM 500 OG SER A 35 -5.204 -5.714 3.172 1.00 0.00 O ATOM 0 H SER A 35 -3.671 -4.264 4.239 1.00 0.00 H new ATOM 0 HA SER A 35 -6.236 -2.960 4.757 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.096 -4.983 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.036 -3.930 2.584 1.00 0.00 H new ATOM 0 HG SER A 35 -4.363 -5.383 2.794 1.00 0.00 H new ATOM 506 N LYS A 36 -7.352 -4.909 6.146 1.00 0.00 N ATOM 507 CA LYS A 36 -7.849 -5.675 7.282 1.00 0.00 C ATOM 508 C LYS A 36 -7.989 -7.160 6.948 1.00 0.00 C ATOM 509 O LYS A 36 -7.953 -8.007 7.835 1.00 0.00 O ATOM 510 CB LYS A 36 -9.209 -5.130 7.731 1.00 0.00 C ATOM 511 CG LYS A 36 -9.836 -5.941 8.853 1.00 0.00 C ATOM 512 CD LYS A 36 -11.249 -5.480 9.174 1.00 0.00 C ATOM 513 CE LYS A 36 -12.254 -6.025 8.172 1.00 0.00 C ATOM 514 NZ LYS A 36 -12.315 -7.513 8.205 1.00 0.00 N ATOM 0 H LYS A 36 -8.083 -4.529 5.545 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.121 -5.572 8.086 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.089 -4.098 8.060 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.888 -5.116 6.878 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.854 -6.994 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.217 -5.860 9.747 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.520 -5.807 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.287 -4.391 9.173 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -13.241 -5.616 8.388 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.984 -5.694 7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.232 -7.831 7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.548 -7.905 7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.208 -7.843 9.185 1.00 0.00 H new ATOM 528 N ILE A 37 -8.194 -7.461 5.674 1.00 0.00 N ATOM 529 CA ILE A 37 -8.383 -8.840 5.231 1.00 0.00 C ATOM 530 C ILE A 37 -7.082 -9.650 5.309 1.00 0.00 C ATOM 531 O ILE A 37 -6.643 -10.028 6.389 1.00 0.00 O ATOM 532 CB ILE A 37 -8.938 -8.886 3.793 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.068 -7.869 3.617 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.438 -10.288 3.454 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.532 -7.729 2.183 1.00 0.00 C ATOM 0 H ILE A 37 -8.234 -6.769 4.925 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.106 -9.293 5.909 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.128 -8.629 3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.914 -8.165 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.732 -6.897 3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -9.826 -10.300 2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.615 -10.998 3.537 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.231 -10.569 4.147 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.334 -6.993 2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.698 -7.403 1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.898 -8.691 1.824 1.00 0.00 H new ATOM 547 N LEU A 38 -6.476 -9.925 4.154 1.00 0.00 N ATOM 548 CA LEU A 38 -5.239 -10.705 4.095 1.00 0.00 C ATOM 549 C LEU A 38 -4.033 -9.856 4.487 1.00 0.00 C ATOM 550 O LEU A 38 -2.884 -10.248 4.290 1.00 0.00 O ATOM 551 CB LEU A 38 -5.038 -11.257 2.686 1.00 0.00 C ATOM 552 CG LEU A 38 -3.950 -12.321 2.569 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.333 -13.571 3.347 1.00 0.00 C ATOM 554 CD2 LEU A 38 -3.677 -12.657 1.112 1.00 0.00 C ATOM 0 H LEU A 38 -6.822 -9.619 3.245 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.326 -11.529 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.980 -11.680 2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.793 -10.431 2.018 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.034 -11.918 3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.543 -14.316 3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.466 -13.318 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.264 -13.975 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.898 -13.417 1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.588 -13.035 0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.348 -11.760 0.587 1.00 0.00 H new ATOM 566 N ARG A 39 -4.320 -8.693 5.039 1.00 0.00 N ATOM 567 CA ARG A 39 -3.303 -7.751 5.475 1.00 0.00 C ATOM 568 C ARG A 39 -2.406 -7.344 4.303 1.00 0.00 C ATOM 569 O ARG A 39 -1.229 -7.031 4.477 1.00 0.00 O ATOM 570 CB ARG A 39 -2.477 -8.353 6.617 1.00 0.00 C ATOM 571 CG ARG A 39 -1.785 -7.316 7.481 1.00 0.00 C ATOM 572 CD ARG A 39 -2.788 -6.438 8.210 1.00 0.00 C ATOM 573 NE ARG A 39 -2.128 -5.353 8.937 1.00 0.00 N ATOM 574 CZ ARG A 39 -2.765 -4.457 9.687 1.00 0.00 C ATOM 575 NH1 ARG A 39 -4.089 -4.499 9.797 1.00 0.00 N ATOM 576 NH2 ARG A 39 -2.075 -3.510 10.316 1.00 0.00 N ATOM 0 H ARG A 39 -5.274 -8.371 5.200 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.796 -6.852 5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.130 -8.959 7.245 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.726 -9.023 6.197 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.143 -7.816 8.206 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.141 -6.695 6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.494 -6.019 7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.365 -7.046 8.907 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.113 -5.279 8.864 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.619 -5.219 9.306 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.575 -3.811 10.372 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.060 -3.472 10.223 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.561 -2.822 10.891 1.00 0.00 H new ATOM 590 N ARG A 40 -2.988 -7.337 3.108 1.00 0.00 N ATOM 591 CA ARG A 40 -2.272 -6.952 1.897 1.00 0.00 C ATOM 592 C ARG A 40 -1.968 -5.456 1.907 1.00 0.00 C ATOM 593 O ARG A 40 -2.712 -4.670 2.501 1.00 0.00 O ATOM 594 CB ARG A 40 -3.098 -7.274 0.652 1.00 0.00 C ATOM 595 CG ARG A 40 -3.255 -8.754 0.352 1.00 0.00 C ATOM 596 CD ARG A 40 -4.063 -8.953 -0.920 1.00 0.00 C ATOM 597 NE ARG A 40 -4.147 -10.354 -1.323 1.00 0.00 N ATOM 598 CZ ARG A 40 -4.768 -10.769 -2.430 1.00 0.00 C ATOM 599 NH1 ARG A 40 -5.370 -9.893 -3.231 1.00 0.00 N ATOM 600 NH2 ARG A 40 -4.778 -12.062 -2.740 1.00 0.00 N ATOM 0 H ARG A 40 -3.962 -7.596 2.952 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.341 -7.518 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.089 -6.835 0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.634 -6.791 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.274 -9.216 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.750 -9.250 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.069 -8.562 -0.771 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.612 -8.374 -1.726 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.707 -11.054 -0.726 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.358 -8.899 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.843 -10.215 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.312 -12.736 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.252 -12.380 -3.585 1.00 0.00 H new ATOM 614 N CYS A 41 -0.893 -5.070 1.238 1.00 0.00 N ATOM 615 CA CYS A 41 -0.507 -3.667 1.149 1.00 0.00 C ATOM 616 C CYS A 41 -1.300 -2.969 0.049 1.00 0.00 C ATOM 617 O CYS A 41 -0.956 -3.065 -1.129 1.00 0.00 O ATOM 618 CB CYS A 41 0.994 -3.551 0.873 1.00 0.00 C ATOM 619 SG CYS A 41 1.553 -1.885 0.395 1.00 0.00 S ATOM 0 H CYS A 41 -0.269 -5.710 0.746 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.729 -3.182 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.539 -3.860 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.259 -4.250 0.080 1.00 0.00 H new ATOM 624 N LEU A 42 -2.359 -2.270 0.436 1.00 0.00 N ATOM 625 CA LEU A 42 -3.193 -1.552 -0.519 1.00 0.00 C ATOM 626 C LEU A 42 -2.615 -0.180 -0.811 1.00 0.00 C ATOM 627 O LEU A 42 -2.514 0.663 0.080 1.00 0.00 O ATOM 628 CB LEU A 42 -4.628 -1.410 0.005 1.00 0.00 C ATOM 629 CG LEU A 42 -5.594 -2.527 -0.402 1.00 0.00 C ATOM 630 CD1 LEU A 42 -5.175 -3.855 0.203 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.015 -2.177 0.013 1.00 0.00 C ATOM 0 H LEU A 42 -2.661 -2.185 1.406 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.214 -2.131 -1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.595 -1.361 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.031 -0.460 -0.345 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.562 -2.625 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.877 -4.631 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.175 -4.114 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.172 -3.775 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.689 -2.981 -0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.057 -2.049 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.319 -1.251 -0.474 1.00 0.00 H new ATOM 643 N CYS A 43 -2.246 0.038 -2.057 1.00 0.00 N ATOM 644 CA CYS A 43 -1.683 1.305 -2.475 1.00 0.00 C ATOM 645 C CYS A 43 -2.778 2.240 -2.959 1.00 0.00 C ATOM 646 O CYS A 43 -3.603 1.861 -3.784 1.00 0.00 O ATOM 647 CB CYS A 43 -0.658 1.074 -3.578 1.00 0.00 C ATOM 648 SG CYS A 43 0.752 0.054 -3.063 1.00 0.00 S ATOM 0 H CYS A 43 -2.327 -0.653 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.189 1.770 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.150 0.596 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.289 2.039 -3.927 1.00 0.00 H new ATOM 653 N THR A 44 -2.782 3.456 -2.442 1.00 0.00 N ATOM 654 CA THR A 44 -3.777 4.447 -2.814 1.00 0.00 C ATOM 655 C THR A 44 -3.136 5.628 -3.528 1.00 0.00 C ATOM 656 O THR A 44 -2.009 6.017 -3.215 1.00 0.00 O ATOM 657 CB THR A 44 -4.524 4.981 -1.579 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.957 4.428 -0.382 1.00 0.00 O ATOM 659 CG2 THR A 44 -6.006 4.653 -1.641 1.00 0.00 C ATOM 0 H THR A 44 -2.101 3.783 -1.757 1.00 0.00 H new ATOM 0 HA THR A 44 -4.480 3.948 -3.481 1.00 0.00 H new ATOM 0 HB THR A 44 -4.415 6.066 -1.568 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.999 4.630 -0.350 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.503 5.045 -0.753 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.442 5.107 -2.531 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.138 3.572 -1.683 1.00 0.00 H new ATOM 667 N LYS A 45 -3.863 6.204 -4.469 1.00 0.00 N ATOM 668 CA LYS A 45 -3.380 7.359 -5.208 1.00 0.00 C ATOM 669 C LYS A 45 -4.525 8.085 -5.893 1.00 0.00 C ATOM 670 O LYS A 45 -5.659 7.598 -5.924 1.00 0.00 O ATOM 671 CB LYS A 45 -2.306 6.974 -6.232 1.00 0.00 C ATOM 672 CG LYS A 45 -2.777 6.064 -7.353 1.00 0.00 C ATOM 673 CD LYS A 45 -1.634 5.799 -8.317 1.00 0.00 C ATOM 674 CE LYS A 45 -1.977 4.746 -9.354 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.765 4.313 -10.103 1.00 0.00 N ATOM 0 H LYS A 45 -4.794 5.890 -4.741 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.923 8.033 -4.483 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.902 7.886 -6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.486 6.483 -5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.142 5.123 -6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.611 6.525 -7.882 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.367 6.727 -8.822 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.757 5.478 -7.755 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.432 3.885 -8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.715 5.144 -10.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.810 4.677 -11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.085 4.685 -9.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.722 3.274 -10.123 1.00 0.00 H new ATOM 689 N GLU A 46 -4.209 9.246 -6.435 1.00 0.00 N ATOM 690 CA GLU A 46 -5.177 10.076 -7.128 1.00 0.00 C ATOM 691 C GLU A 46 -5.437 9.549 -8.538 1.00 0.00 C ATOM 692 O GLU A 46 -4.565 8.926 -9.153 1.00 0.00 O ATOM 693 CB GLU A 46 -4.667 11.517 -7.175 1.00 0.00 C ATOM 694 CG GLU A 46 -3.221 11.628 -7.636 1.00 0.00 C ATOM 695 CD GLU A 46 -2.622 12.997 -7.384 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.346 13.883 -6.883 1.00 0.00 O ATOM 697 OE2 GLU A 46 -1.423 13.179 -7.680 1.00 0.00 O ATOM 0 H GLU A 46 -3.269 9.642 -6.407 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.122 10.047 -6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.301 12.098 -7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.760 11.961 -6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.623 10.876 -7.122 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.167 11.405 -8.701 1.00 0.00 H new ATOM 704 N CYS A 47 -6.640 9.801 -9.029 1.00 0.00 N ATOM 705 CA CYS A 47 -7.057 9.372 -10.355 1.00 0.00 C ATOM 706 C CYS A 47 -8.411 9.989 -10.673 1.00 0.00 C ATOM 707 O CYS A 47 -8.810 9.991 -11.851 1.00 0.00 O ATOM 708 CB CYS A 47 -7.145 7.845 -10.441 1.00 0.00 C ATOM 709 SG CYS A 47 -8.373 7.099 -9.318 1.00 0.00 S ATOM 710 OXT CYS A 47 -9.066 10.471 -9.721 1.00 0.00 O ATOM 0 H CYS A 47 -7.359 10.312 -8.516 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.315 9.705 -11.081 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.389 7.564 -11.465 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.164 7.423 -10.220 1.00 0.00 H new