USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 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 9 THR OG1 : rot 60:sc= 1.98 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -171:sc= 1.18 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 24:sc= 0.325 USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= 0.973 (180deg=0.589) USER MOD Single : A 12 SER OG : rot 180:sc= 0.134 USER MOD Single : A 16 ASN : amide:sc= -0.177 K(o=-0.18,f=-2.4!) USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= 0.314! (180deg=-1.37!) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0458) USER MOD Single : A 25 LYS NZ :NH3+ 139:sc= 1.11 (180deg=0.0856) USER MOD Single : A 28 LYS NZ :NH3+ -104:sc= 2.05 (180deg=-2.42) USER MOD Single : A 30 SER OG : rot 180:sc= -1.1 USER MOD Single : A 33 HIS : no HD1:sc=-0.00744 X(o=-0.0074,f=-0.074) USER MOD Single : A 35 SER OG : rot -83:sc= 0.58 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc=-0.00509 (180deg=-0.148) USER MOD Single : A 44 THR OG1 : rot 27:sc= 0.218 USER MOD Single : A 45 LYS NZ :NH3+ 153:sc= 2.16 (180deg=0.561) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -9.905 10.684 -4.725 1.00 0.00 N ATOM 14 CA THR A 2 -9.247 9.793 -3.788 1.00 0.00 C ATOM 15 C THR A 2 -9.598 8.358 -4.145 1.00 0.00 C ATOM 16 O THR A 2 -10.758 7.959 -4.052 1.00 0.00 O ATOM 17 CB THR A 2 -9.689 10.097 -2.345 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.697 11.518 -2.134 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.758 9.437 -1.338 1.00 0.00 C ATOM 0 HA THR A 2 -8.169 9.940 -3.851 1.00 0.00 H new ATOM 0 HB THR A 2 -10.692 9.695 -2.200 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.794 11.976 -2.995 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.093 9.668 -0.327 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.769 8.357 -1.486 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.745 9.813 -1.479 1.00 0.00 H new ATOM 27 N CYS A 3 -8.617 7.604 -4.606 1.00 0.00 N ATOM 28 CA CYS A 3 -8.867 6.241 -5.034 1.00 0.00 C ATOM 29 C CYS A 3 -8.109 5.213 -4.202 1.00 0.00 C ATOM 30 O CYS A 3 -6.926 5.376 -3.914 1.00 0.00 O ATOM 31 CB CYS A 3 -8.513 6.140 -6.512 1.00 0.00 C ATOM 32 SG CYS A 3 -9.452 7.325 -7.516 1.00 0.00 S ATOM 0 H CYS A 3 -7.648 7.909 -4.693 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.921 6.008 -4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.446 6.319 -6.643 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.712 5.128 -6.864 1.00 0.00 H new ATOM 37 N LYS A 4 -8.819 4.153 -3.824 1.00 0.00 N ATOM 38 CA LYS A 4 -8.257 3.071 -3.024 1.00 0.00 C ATOM 39 C LYS A 4 -8.420 1.754 -3.765 1.00 0.00 C ATOM 40 O LYS A 4 -9.510 1.425 -4.234 1.00 0.00 O ATOM 41 CB LYS A 4 -8.971 3.002 -1.659 1.00 0.00 C ATOM 42 CG LYS A 4 -8.326 2.071 -0.625 1.00 0.00 C ATOM 43 CD LYS A 4 -8.509 0.589 -0.953 1.00 0.00 C ATOM 44 CE LYS A 4 -9.975 0.179 -0.998 1.00 0.00 C ATOM 45 NZ LYS A 4 -10.146 -1.232 -1.448 1.00 0.00 N ATOM 0 H LYS A 4 -9.801 4.021 -4.065 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.196 3.259 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.015 4.007 -1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.999 2.679 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.261 2.293 -0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.755 2.275 0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.045 0.373 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.990 -0.012 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.416 0.300 -0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.517 0.843 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.149 -1.410 -1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.577 -1.395 -2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.832 -1.877 -0.695 1.00 0.00 H new ATOM 59 N ALA A 5 -7.342 0.999 -3.835 1.00 0.00 N ATOM 60 CA ALA A 5 -7.343 -0.297 -4.485 1.00 0.00 C ATOM 61 C ALA A 5 -6.163 -1.103 -3.984 1.00 0.00 C ATOM 62 O ALA A 5 -5.032 -0.622 -4.001 1.00 0.00 O ATOM 63 CB ALA A 5 -7.280 -0.143 -5.999 1.00 0.00 C ATOM 0 H ALA A 5 -6.439 1.267 -3.442 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.269 -0.819 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.282 -1.128 -6.465 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.145 0.423 -6.343 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.368 0.386 -6.273 1.00 0.00 H new ATOM 69 N GLU A 6 -6.424 -2.313 -3.521 1.00 0.00 N ATOM 70 CA GLU A 6 -5.376 -3.168 -3.010 1.00 0.00 C ATOM 71 C GLU A 6 -4.415 -3.503 -4.133 1.00 0.00 C ATOM 72 O GLU A 6 -4.837 -3.787 -5.255 1.00 0.00 O ATOM 73 CB GLU A 6 -5.939 -4.459 -2.394 1.00 0.00 C ATOM 74 CG GLU A 6 -6.793 -4.253 -1.141 1.00 0.00 C ATOM 75 CD GLU A 6 -8.129 -3.553 -1.378 1.00 0.00 C ATOM 76 OE1 GLU A 6 -8.533 -3.365 -2.544 1.00 0.00 O ATOM 77 OE2 GLU A 6 -8.786 -3.179 -0.383 1.00 0.00 O ATOM 0 H GLU A 6 -7.357 -2.723 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.854 -2.632 -2.218 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.539 -4.972 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.108 -5.119 -2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.985 -5.225 -0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.218 -3.672 -0.420 1.00 0.00 H new ATOM 84 N CYS A 7 -3.132 -3.441 -3.829 1.00 0.00 N ATOM 85 CA CYS A 7 -2.099 -3.720 -4.821 1.00 0.00 C ATOM 86 C CYS A 7 -2.337 -5.087 -5.458 1.00 0.00 C ATOM 87 O CYS A 7 -2.451 -6.094 -4.756 1.00 0.00 O ATOM 88 CB CYS A 7 -0.705 -3.672 -4.189 1.00 0.00 C ATOM 89 SG CYS A 7 0.657 -3.697 -5.405 1.00 0.00 S ATOM 0 H CYS A 7 -2.776 -3.200 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.152 -2.952 -5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.622 -2.770 -3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.593 -4.521 -3.514 1.00 0.00 H new ATOM 94 N PRO A 8 -2.439 -5.133 -6.800 1.00 0.00 N ATOM 95 CA PRO A 8 -2.688 -6.376 -7.540 1.00 0.00 C ATOM 96 C PRO A 8 -1.652 -7.447 -7.228 1.00 0.00 C ATOM 97 O PRO A 8 -1.984 -8.616 -7.044 1.00 0.00 O ATOM 98 CB PRO A 8 -2.590 -5.948 -9.007 1.00 0.00 C ATOM 99 CG PRO A 8 -2.884 -4.489 -8.999 1.00 0.00 C ATOM 100 CD PRO A 8 -2.347 -3.967 -7.696 1.00 0.00 C ATOM 0 HA PRO A 8 -3.648 -6.820 -7.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.598 -6.149 -9.412 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.304 -6.492 -9.626 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.410 -3.991 -9.844 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.955 -4.306 -9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.320 -3.616 -7.796 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.936 -3.128 -7.326 1.00 0.00 H new ATOM 108 N THR A 9 -0.398 -7.034 -7.152 1.00 0.00 N ATOM 109 CA THR A 9 0.690 -7.944 -6.844 1.00 0.00 C ATOM 110 C THR A 9 0.880 -8.068 -5.336 1.00 0.00 C ATOM 111 O THR A 9 1.985 -7.889 -4.823 1.00 0.00 O ATOM 112 CB THR A 9 2.001 -7.476 -7.503 1.00 0.00 C ATOM 113 OG1 THR A 9 2.098 -6.041 -7.443 1.00 0.00 O ATOM 114 CG2 THR A 9 2.071 -7.935 -8.951 1.00 0.00 C ATOM 0 H THR A 9 -0.108 -6.067 -7.301 1.00 0.00 H new ATOM 0 HA THR A 9 0.429 -8.923 -7.246 1.00 0.00 H new ATOM 0 HB THR A 9 2.835 -7.918 -6.958 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.088 -5.751 -6.507 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.005 -7.593 -9.396 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.027 -9.023 -8.990 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.231 -7.518 -9.506 1.00 0.00 H new ATOM 122 N TRP A 10 -0.204 -8.363 -4.632 1.00 0.00 N ATOM 123 CA TRP A 10 -0.158 -8.499 -3.188 1.00 0.00 C ATOM 124 C TRP A 10 -1.155 -9.549 -2.712 1.00 0.00 C ATOM 125 O TRP A 10 -2.348 -9.478 -3.017 1.00 0.00 O ATOM 126 CB TRP A 10 -0.473 -7.161 -2.515 1.00 0.00 C ATOM 127 CG TRP A 10 -0.312 -7.200 -1.028 1.00 0.00 C ATOM 128 CD1 TRP A 10 -1.258 -7.553 -0.109 1.00 0.00 C ATOM 129 CD2 TRP A 10 0.862 -6.855 -0.288 1.00 0.00 C ATOM 130 NE1 TRP A 10 -0.731 -7.478 1.159 1.00 0.00 N ATOM 131 CE2 TRP A 10 0.569 -7.046 1.075 1.00 0.00 C ATOM 132 CE3 TRP A 10 2.136 -6.411 -0.648 1.00 0.00 C ATOM 133 CZ2 TRP A 10 1.508 -6.806 2.078 1.00 0.00 C ATOM 134 CZ3 TRP A 10 3.062 -6.170 0.346 1.00 0.00 C ATOM 135 CH2 TRP A 10 2.744 -6.369 1.694 1.00 0.00 C ATOM 0 H TRP A 10 -1.126 -8.512 -5.041 1.00 0.00 H new ATOM 0 HA TRP A 10 0.849 -8.814 -2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.181 -6.392 -2.925 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.496 -6.872 -2.756 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.270 -7.848 -0.343 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.226 -7.706 2.021 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.392 -6.259 -1.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.267 -6.960 3.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.049 -5.822 0.079 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.492 -6.173 2.448 1.00 0.00 H new ATOM 146 N ASP A 11 -0.659 -10.510 -1.953 1.00 0.00 N ATOM 147 CA ASP A 11 -1.489 -11.579 -1.416 1.00 0.00 C ATOM 148 C ASP A 11 -0.924 -12.072 -0.091 1.00 0.00 C ATOM 149 O ASP A 11 -1.246 -13.166 0.369 1.00 0.00 O ATOM 150 CB ASP A 11 -1.572 -12.741 -2.413 1.00 0.00 C ATOM 151 CG ASP A 11 -0.209 -13.165 -2.934 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.675 -13.488 -2.112 1.00 0.00 O ATOM 153 OD2 ASP A 11 -0.022 -13.165 -4.167 1.00 0.00 O ATOM 0 H ASP A 11 0.325 -10.573 -1.691 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.492 -11.186 -1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.054 -13.593 -1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.203 -12.450 -3.253 1.00 0.00 H new ATOM 158 N SER A 12 -0.083 -11.251 0.523 1.00 0.00 N ATOM 159 CA SER A 12 0.526 -11.610 1.790 1.00 0.00 C ATOM 160 C SER A 12 0.044 -10.687 2.911 1.00 0.00 C ATOM 161 O SER A 12 -0.855 -9.864 2.714 1.00 0.00 O ATOM 162 CB SER A 12 2.053 -11.557 1.662 1.00 0.00 C ATOM 163 OG SER A 12 2.689 -12.231 2.738 1.00 0.00 O ATOM 0 H SER A 12 0.190 -10.336 0.164 1.00 0.00 H new ATOM 0 HA SER A 12 0.226 -12.626 2.047 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.356 -12.010 0.718 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.381 -10.518 1.637 1.00 0.00 H new ATOM 0 HG SER A 12 3.661 -12.181 2.626 1.00 0.00 H new ATOM 169 N VAL A 13 0.647 -10.834 4.082 1.00 0.00 N ATOM 170 CA VAL A 13 0.294 -10.034 5.243 1.00 0.00 C ATOM 171 C VAL A 13 1.149 -8.772 5.328 1.00 0.00 C ATOM 172 O VAL A 13 2.374 -8.842 5.418 1.00 0.00 O ATOM 173 CB VAL A 13 0.459 -10.851 6.545 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.138 -10.006 7.769 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.417 -12.095 6.509 1.00 0.00 C ATOM 0 H VAL A 13 1.392 -11.509 4.253 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.751 -9.744 5.129 1.00 0.00 H new ATOM 0 HB VAL A 13 1.501 -11.162 6.617 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.263 -10.608 8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.812 -9.151 7.808 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.892 -9.654 7.708 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.288 -12.658 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.462 -11.802 6.406 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.130 -12.718 5.662 1.00 0.00 H new ATOM 185 N CYS A 14 0.495 -7.621 5.314 1.00 0.00 N ATOM 186 CA CYS A 14 1.191 -6.348 5.410 1.00 0.00 C ATOM 187 C CYS A 14 1.549 -6.075 6.866 1.00 0.00 C ATOM 188 O CYS A 14 0.668 -5.988 7.723 1.00 0.00 O ATOM 189 CB CYS A 14 0.306 -5.225 4.861 1.00 0.00 C ATOM 190 SG CYS A 14 1.150 -3.631 4.608 1.00 0.00 S ATOM 0 H CYS A 14 -0.519 -7.543 5.237 1.00 0.00 H new ATOM 0 HA CYS A 14 2.106 -6.389 4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.118 -5.549 3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.528 -5.072 5.546 1.00 0.00 H new ATOM 195 N ILE A 15 2.835 -5.959 7.149 1.00 0.00 N ATOM 196 CA ILE A 15 3.289 -5.713 8.509 1.00 0.00 C ATOM 197 C ILE A 15 3.602 -4.235 8.713 1.00 0.00 C ATOM 198 O ILE A 15 3.152 -3.620 9.679 1.00 0.00 O ATOM 199 CB ILE A 15 4.541 -6.555 8.845 1.00 0.00 C ATOM 200 CG1 ILE A 15 4.254 -8.043 8.614 1.00 0.00 C ATOM 201 CG2 ILE A 15 4.979 -6.312 10.285 1.00 0.00 C ATOM 202 CD1 ILE A 15 5.458 -8.937 8.822 1.00 0.00 C ATOM 0 H ILE A 15 3.582 -6.031 6.458 1.00 0.00 H new ATOM 0 HA ILE A 15 2.481 -6.007 9.179 1.00 0.00 H new ATOM 0 HB ILE A 15 5.353 -6.250 8.185 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.458 -8.359 9.288 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.884 -8.179 7.598 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.862 -6.913 10.503 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.216 -5.257 10.420 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.173 -6.592 10.963 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.177 -9.974 8.641 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.249 -8.649 8.129 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.816 -8.832 9.846 1.00 0.00 H new ATOM 214 N ASN A 16 4.368 -3.675 7.791 1.00 0.00 N ATOM 215 CA ASN A 16 4.750 -2.272 7.854 1.00 0.00 C ATOM 216 C ASN A 16 4.362 -1.566 6.557 1.00 0.00 C ATOM 217 O ASN A 16 4.058 -2.219 5.560 1.00 0.00 O ATOM 218 CB ASN A 16 6.260 -2.156 8.122 1.00 0.00 C ATOM 219 CG ASN A 16 6.756 -0.720 8.177 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.116 0.151 8.762 1.00 0.00 O ATOM 221 ND2 ASN A 16 7.910 -0.466 7.578 1.00 0.00 N ATOM 0 H ASN A 16 4.740 -4.175 6.984 1.00 0.00 H new ATOM 0 HA ASN A 16 4.220 -1.786 8.673 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.493 -2.649 9.066 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.802 -2.690 7.341 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.295 0.478 7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.413 -1.215 7.102 1.00 0.00 H new ATOM 228 N LYS A 17 4.361 -0.239 6.581 1.00 0.00 N ATOM 229 CA LYS A 17 4.001 0.559 5.414 1.00 0.00 C ATOM 230 C LYS A 17 4.926 0.289 4.228 1.00 0.00 C ATOM 231 O LYS A 17 4.476 0.306 3.092 1.00 0.00 O ATOM 232 CB LYS A 17 4.038 2.055 5.754 1.00 0.00 C ATOM 233 CG LYS A 17 2.978 2.494 6.754 1.00 0.00 C ATOM 234 CD LYS A 17 1.596 2.624 6.119 1.00 0.00 C ATOM 235 CE LYS A 17 1.379 3.995 5.477 1.00 0.00 C ATOM 236 NZ LYS A 17 2.021 4.115 4.139 1.00 0.00 N ATOM 0 H LYS A 17 4.608 0.312 7.403 1.00 0.00 H new ATOM 0 HA LYS A 17 2.989 0.269 5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.022 2.301 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.914 2.628 4.835 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.933 1.774 7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.267 3.451 7.188 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.471 1.848 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.832 2.456 6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.309 4.180 5.379 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.777 4.767 6.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.604 4.917 3.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.042 4.273 4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.866 3.239 3.600 1.00 0.00 H new ATOM 250 N LYS A 18 6.218 0.073 4.497 1.00 0.00 N ATOM 251 CA LYS A 18 7.206 -0.157 3.431 1.00 0.00 C ATOM 252 C LYS A 18 6.748 -1.196 2.392 1.00 0.00 C ATOM 253 O LYS A 18 6.658 -0.857 1.213 1.00 0.00 O ATOM 254 CB LYS A 18 8.574 -0.539 4.018 1.00 0.00 C ATOM 255 CG LYS A 18 9.653 -0.756 2.963 1.00 0.00 C ATOM 256 CD LYS A 18 9.893 0.503 2.139 1.00 0.00 C ATOM 257 CE LYS A 18 10.859 0.248 0.991 1.00 0.00 C ATOM 258 NZ LYS A 18 12.207 -0.166 1.471 1.00 0.00 N ATOM 0 H LYS A 18 6.606 0.052 5.440 1.00 0.00 H new ATOM 0 HA LYS A 18 7.303 0.789 2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.899 0.246 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.466 -1.450 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.582 -1.057 3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.359 -1.573 2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.944 0.865 1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.291 1.288 2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.452 -0.527 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.951 1.152 0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.859 -0.230 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.565 0.536 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.140 -1.094 1.936 1.00 0.00 H new ATOM 272 N PRO A 19 6.458 -2.460 2.784 1.00 0.00 N ATOM 273 CA PRO A 19 6.009 -3.495 1.835 1.00 0.00 C ATOM 274 C PRO A 19 4.857 -3.016 0.955 1.00 0.00 C ATOM 275 O PRO A 19 4.860 -3.193 -0.270 1.00 0.00 O ATOM 276 CB PRO A 19 5.512 -4.610 2.761 1.00 0.00 C ATOM 277 CG PRO A 19 6.357 -4.475 3.973 1.00 0.00 C ATOM 278 CD PRO A 19 6.547 -2.996 4.160 1.00 0.00 C ATOM 0 HA PRO A 19 6.802 -3.790 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.454 -4.491 2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.628 -5.592 2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.874 -4.923 4.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.314 -4.981 3.844 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.779 -2.571 4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.510 -2.770 4.617 1.00 0.00 H new ATOM 286 N CYS A 20 3.878 -2.406 1.601 1.00 0.00 N ATOM 287 CA CYS A 20 2.705 -1.902 0.915 1.00 0.00 C ATOM 288 C CYS A 20 3.065 -0.735 -0.001 1.00 0.00 C ATOM 289 O CYS A 20 2.731 -0.742 -1.185 1.00 0.00 O ATOM 290 CB CYS A 20 1.651 -1.475 1.938 1.00 0.00 C ATOM 291 SG CYS A 20 0.004 -1.175 1.230 1.00 0.00 S ATOM 0 H CYS A 20 3.875 -2.248 2.609 1.00 0.00 H new ATOM 0 HA CYS A 20 2.297 -2.699 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.570 -2.247 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.991 -0.567 2.436 1.00 0.00 H new ATOM 296 N VAL A 21 3.764 0.256 0.545 1.00 0.00 N ATOM 297 CA VAL A 21 4.177 1.422 -0.226 1.00 0.00 C ATOM 298 C VAL A 21 4.969 1.002 -1.455 1.00 0.00 C ATOM 299 O VAL A 21 4.772 1.556 -2.531 1.00 0.00 O ATOM 300 CB VAL A 21 5.014 2.409 0.623 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.596 3.522 -0.238 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.167 3.002 1.737 1.00 0.00 C ATOM 0 H VAL A 21 4.057 0.274 1.522 1.00 0.00 H new ATOM 0 HA VAL A 21 3.268 1.934 -0.541 1.00 0.00 H new ATOM 0 HB VAL A 21 5.841 1.851 1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.178 4.199 0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.240 3.090 -1.004 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.786 4.075 -0.714 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.771 3.694 2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.320 3.536 1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.802 2.202 2.381 1.00 0.00 H new ATOM 312 N ALA A 22 5.843 0.013 -1.295 1.00 0.00 N ATOM 313 CA ALA A 22 6.645 -0.486 -2.406 1.00 0.00 C ATOM 314 C ALA A 22 5.744 -1.033 -3.509 1.00 0.00 C ATOM 315 O ALA A 22 5.894 -0.676 -4.685 1.00 0.00 O ATOM 316 CB ALA A 22 7.612 -1.557 -1.926 1.00 0.00 C ATOM 0 H ALA A 22 6.014 -0.458 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 22 7.225 0.342 -2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.202 -1.918 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.276 -1.136 -1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.052 -2.386 -1.494 1.00 0.00 H new ATOM 322 N CYS A 23 4.793 -1.879 -3.120 1.00 0.00 N ATOM 323 CA CYS A 23 3.851 -2.456 -4.073 1.00 0.00 C ATOM 324 C CYS A 23 3.048 -1.340 -4.736 1.00 0.00 C ATOM 325 O CYS A 23 2.895 -1.293 -5.958 1.00 0.00 O ATOM 326 CB CYS A 23 2.910 -3.434 -3.363 1.00 0.00 C ATOM 327 SG CYS A 23 2.155 -4.686 -4.458 1.00 0.00 S ATOM 0 H CYS A 23 4.655 -2.179 -2.155 1.00 0.00 H new ATOM 0 HA CYS A 23 4.405 -3.002 -4.837 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.464 -3.945 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.115 -2.867 -2.878 1.00 0.00 H new ATOM 332 N CYS A 24 2.554 -0.427 -3.919 1.00 0.00 N ATOM 333 CA CYS A 24 1.781 0.699 -4.410 1.00 0.00 C ATOM 334 C CYS A 24 2.620 1.577 -5.338 1.00 0.00 C ATOM 335 O CYS A 24 2.111 2.107 -6.318 1.00 0.00 O ATOM 336 CB CYS A 24 1.249 1.522 -3.240 1.00 0.00 C ATOM 337 SG CYS A 24 0.184 0.583 -2.103 1.00 0.00 S ATOM 0 H CYS A 24 2.676 -0.444 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 24 0.938 0.311 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.092 1.928 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.688 2.371 -3.631 1.00 0.00 H new ATOM 342 N LYS A 25 3.908 1.723 -5.032 1.00 0.00 N ATOM 343 CA LYS A 25 4.801 2.533 -5.856 1.00 0.00 C ATOM 344 C LYS A 25 4.876 1.982 -7.271 1.00 0.00 C ATOM 345 O LYS A 25 4.671 2.715 -8.238 1.00 0.00 O ATOM 346 CB LYS A 25 6.215 2.592 -5.262 1.00 0.00 C ATOM 347 CG LYS A 25 6.382 3.538 -4.077 1.00 0.00 C ATOM 348 CD LYS A 25 6.290 5.003 -4.488 1.00 0.00 C ATOM 349 CE LYS A 25 4.861 5.520 -4.438 1.00 0.00 C ATOM 350 NZ LYS A 25 4.304 5.475 -3.059 1.00 0.00 N ATOM 0 H LYS A 25 4.355 1.292 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 25 4.389 3.542 -5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.502 1.588 -4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.909 2.892 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.615 3.323 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.346 3.356 -3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.916 5.604 -3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.683 5.122 -5.498 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.832 6.545 -4.808 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.235 4.924 -5.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.755 6.340 -2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.685 4.645 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.082 5.409 -2.372 1.00 0.00 H new ATOM 364 N LYS A 26 5.161 0.686 -7.390 1.00 0.00 N ATOM 365 CA LYS A 26 5.254 0.056 -8.704 1.00 0.00 C ATOM 366 C LYS A 26 3.886 -0.009 -9.384 1.00 0.00 C ATOM 367 O LYS A 26 3.796 -0.190 -10.597 1.00 0.00 O ATOM 368 CB LYS A 26 5.918 -1.333 -8.620 1.00 0.00 C ATOM 369 CG LYS A 26 5.337 -2.270 -7.568 1.00 0.00 C ATOM 370 CD LYS A 26 4.104 -3.011 -8.066 1.00 0.00 C ATOM 371 CE LYS A 26 4.435 -3.968 -9.197 1.00 0.00 C ATOM 372 NZ LYS A 26 3.240 -4.741 -9.627 1.00 0.00 N ATOM 0 H LYS A 26 5.329 0.059 -6.603 1.00 0.00 H new ATOM 0 HA LYS A 26 5.897 0.680 -9.325 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.840 -1.815 -9.595 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.980 -1.198 -8.416 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.096 -2.993 -7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.078 -1.696 -6.678 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.656 -3.565 -7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.361 -2.290 -8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.831 -3.408 -10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.217 -4.655 -8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.530 -5.488 -10.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.788 -5.172 -8.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.565 -4.104 -10.097 1.00 0.00 H new ATOM 386 N ALA A 27 2.823 0.144 -8.599 1.00 0.00 N ATOM 387 CA ALA A 27 1.467 0.119 -9.136 1.00 0.00 C ATOM 388 C ALA A 27 0.962 1.538 -9.436 1.00 0.00 C ATOM 389 O ALA A 27 -0.206 1.730 -9.777 1.00 0.00 O ATOM 390 CB ALA A 27 0.534 -0.594 -8.170 1.00 0.00 C ATOM 0 H ALA A 27 2.875 0.286 -7.590 1.00 0.00 H new ATOM 0 HA ALA A 27 1.482 -0.431 -10.077 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.475 -0.607 -8.581 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.878 -1.618 -8.021 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.530 -0.070 -7.214 1.00 0.00 H new ATOM 396 N LYS A 28 1.861 2.520 -9.317 1.00 0.00 N ATOM 397 CA LYS A 28 1.550 3.932 -9.580 1.00 0.00 C ATOM 398 C LYS A 28 0.552 4.513 -8.552 1.00 0.00 C ATOM 399 O LYS A 28 -0.292 5.354 -8.867 1.00 0.00 O ATOM 400 CB LYS A 28 1.058 4.112 -11.037 1.00 0.00 C ATOM 401 CG LYS A 28 0.666 5.540 -11.422 1.00 0.00 C ATOM 402 CD LYS A 28 1.720 6.560 -11.012 1.00 0.00 C ATOM 403 CE LYS A 28 1.103 7.938 -10.799 1.00 0.00 C ATOM 404 NZ LYS A 28 0.121 7.943 -9.675 1.00 0.00 N ATOM 0 H LYS A 28 2.828 2.359 -9.035 1.00 0.00 H new ATOM 0 HA LYS A 28 2.469 4.505 -9.461 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.843 3.773 -11.713 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.198 3.461 -11.196 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.512 5.594 -12.500 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.284 5.793 -10.951 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.209 6.232 -10.095 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.491 6.619 -11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.893 8.661 -10.594 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.607 8.259 -11.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.846 7.957 -10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.252 7.089 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.272 8.787 -9.086 1.00 0.00 H new ATOM 418 N PHE A 29 0.681 4.108 -7.304 1.00 0.00 N ATOM 419 CA PHE A 29 -0.175 4.637 -6.251 1.00 0.00 C ATOM 420 C PHE A 29 0.628 5.571 -5.356 1.00 0.00 C ATOM 421 O PHE A 29 1.824 5.362 -5.139 1.00 0.00 O ATOM 422 CB PHE A 29 -0.818 3.529 -5.419 1.00 0.00 C ATOM 423 CG PHE A 29 -1.923 2.793 -6.135 1.00 0.00 C ATOM 424 CD1 PHE A 29 -1.632 1.793 -7.044 1.00 0.00 C ATOM 425 CD2 PHE A 29 -3.256 3.091 -5.882 1.00 0.00 C ATOM 426 CE1 PHE A 29 -2.642 1.107 -7.692 1.00 0.00 C ATOM 427 CE2 PHE A 29 -4.270 2.406 -6.525 1.00 0.00 C ATOM 428 CZ PHE A 29 -3.962 1.414 -7.432 1.00 0.00 C ATOM 0 H PHE A 29 1.365 3.419 -6.992 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.984 5.191 -6.728 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.049 2.815 -5.126 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.217 3.962 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.602 1.544 -7.251 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.503 3.868 -5.174 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.398 0.331 -8.402 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.302 2.647 -6.317 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.752 0.879 -7.938 1.00 0.00 H new ATOM 438 N SER A 30 -0.030 6.607 -4.861 1.00 0.00 N ATOM 439 CA SER A 30 0.604 7.602 -4.009 1.00 0.00 C ATOM 440 C SER A 30 1.196 6.975 -2.748 1.00 0.00 C ATOM 441 O SER A 30 2.361 7.207 -2.420 1.00 0.00 O ATOM 442 CB SER A 30 -0.422 8.672 -3.641 1.00 0.00 C ATOM 443 OG SER A 30 -1.198 9.021 -4.777 1.00 0.00 O ATOM 0 H SER A 30 -1.019 6.782 -5.038 1.00 0.00 H new ATOM 0 HA SER A 30 1.429 8.053 -4.560 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.072 8.305 -2.847 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.086 9.555 -3.254 1.00 0.00 H new ATOM 0 HG SER A 30 -1.853 9.706 -4.528 1.00 0.00 H new ATOM 449 N ASP A 31 0.402 6.173 -2.056 1.00 0.00 N ATOM 450 CA ASP A 31 0.856 5.513 -0.833 1.00 0.00 C ATOM 451 C ASP A 31 -0.008 4.299 -0.530 1.00 0.00 C ATOM 452 O ASP A 31 -1.168 4.233 -0.945 1.00 0.00 O ATOM 453 CB ASP A 31 0.846 6.491 0.355 1.00 0.00 C ATOM 454 CG ASP A 31 1.271 5.839 1.663 1.00 0.00 C ATOM 455 OD1 ASP A 31 0.410 5.265 2.364 1.00 0.00 O ATOM 456 OD2 ASP A 31 2.477 5.858 1.981 1.00 0.00 O ATOM 0 H ASP A 31 -0.561 5.961 -2.317 1.00 0.00 H new ATOM 0 HA ASP A 31 1.882 5.179 -0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.513 7.326 0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.156 6.905 0.470 1.00 0.00 H new ATOM 461 N GLY A 32 0.568 3.341 0.182 1.00 0.00 N ATOM 462 CA GLY A 32 -0.148 2.139 0.531 1.00 0.00 C ATOM 463 C GLY A 32 -0.208 1.923 2.023 1.00 0.00 C ATOM 464 O GLY A 32 0.767 2.170 2.739 1.00 0.00 O ATOM 0 H GLY A 32 1.528 3.380 0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.161 2.193 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.334 1.282 0.061 1.00 0.00 H new ATOM 468 N HIS A 33 -1.348 1.454 2.495 1.00 0.00 N ATOM 469 CA HIS A 33 -1.539 1.200 3.910 1.00 0.00 C ATOM 470 C HIS A 33 -2.151 -0.175 4.136 1.00 0.00 C ATOM 471 O HIS A 33 -3.091 -0.573 3.449 1.00 0.00 O ATOM 472 CB HIS A 33 -2.413 2.295 4.533 1.00 0.00 C ATOM 473 CG HIS A 33 -3.780 2.422 3.920 1.00 0.00 C ATOM 474 ND1 HIS A 33 -4.877 1.724 4.378 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.219 3.158 2.869 1.00 0.00 C ATOM 476 CE1 HIS A 33 -5.927 2.026 3.638 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.556 2.894 2.719 1.00 0.00 N ATOM 0 H HIS A 33 -2.160 1.240 1.915 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.564 1.216 4.398 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.523 2.093 5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.897 3.251 4.442 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.626 3.827 2.263 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.923 1.628 3.764 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.165 3.303 2.010 1.00 0.00 H new ATOM 485 N CYS A 34 -1.603 -0.892 5.101 1.00 0.00 N ATOM 486 CA CYS A 34 -2.077 -2.227 5.435 1.00 0.00 C ATOM 487 C CYS A 34 -3.496 -2.165 5.996 1.00 0.00 C ATOM 488 O CYS A 34 -3.814 -1.280 6.792 1.00 0.00 O ATOM 489 CB CYS A 34 -1.152 -2.872 6.469 1.00 0.00 C ATOM 490 SG CYS A 34 0.625 -2.526 6.229 1.00 0.00 S ATOM 0 H CYS A 34 -0.822 -0.570 5.673 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.078 -2.827 4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.444 -2.528 7.461 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.304 -3.951 6.448 1.00 0.00 H new ATOM 495 N SER A 35 -4.347 -3.097 5.585 1.00 0.00 N ATOM 496 CA SER A 35 -5.719 -3.129 6.070 1.00 0.00 C ATOM 497 C SER A 35 -5.819 -3.929 7.368 1.00 0.00 C ATOM 498 O SER A 35 -4.837 -4.088 8.094 1.00 0.00 O ATOM 499 CB SER A 35 -6.646 -3.720 5.008 1.00 0.00 C ATOM 500 OG SER A 35 -6.121 -4.927 4.489 1.00 0.00 O ATOM 0 H SER A 35 -4.113 -3.835 4.922 1.00 0.00 H new ATOM 0 HA SER A 35 -6.031 -2.105 6.276 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.629 -3.904 5.441 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.783 -3.002 4.200 1.00 0.00 H new ATOM 0 HG SER A 35 -5.474 -4.725 3.781 1.00 0.00 H new ATOM 506 N LYS A 36 -7.007 -4.435 7.654 1.00 0.00 N ATOM 507 CA LYS A 36 -7.231 -5.215 8.863 1.00 0.00 C ATOM 508 C LYS A 36 -7.829 -6.583 8.547 1.00 0.00 C ATOM 509 O LYS A 36 -7.527 -7.561 9.225 1.00 0.00 O ATOM 510 CB LYS A 36 -8.151 -4.454 9.823 1.00 0.00 C ATOM 511 CG LYS A 36 -8.566 -5.270 11.037 1.00 0.00 C ATOM 512 CD LYS A 36 -9.445 -4.468 11.983 1.00 0.00 C ATOM 513 CE LYS A 36 -9.982 -5.336 13.112 1.00 0.00 C ATOM 514 NZ LYS A 36 -8.889 -5.980 13.892 1.00 0.00 N ATOM 0 H LYS A 36 -7.833 -4.320 7.066 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.262 -5.372 9.337 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.645 -3.549 10.159 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.044 -4.138 9.284 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.102 -6.161 10.710 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.677 -5.610 11.568 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.872 -3.639 12.400 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.277 -4.034 11.429 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.592 -4.726 13.779 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.634 -6.106 12.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.290 -6.450 14.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.407 -6.684 13.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.206 -5.257 14.195 1.00 0.00 H new ATOM 528 N ILE A 37 -8.693 -6.633 7.537 1.00 0.00 N ATOM 529 CA ILE A 37 -9.364 -7.874 7.147 1.00 0.00 C ATOM 530 C ILE A 37 -8.372 -9.001 6.864 1.00 0.00 C ATOM 531 O ILE A 37 -8.462 -10.077 7.446 1.00 0.00 O ATOM 532 CB ILE A 37 -10.241 -7.660 5.896 1.00 0.00 C ATOM 533 CG1 ILE A 37 -11.224 -6.508 6.122 1.00 0.00 C ATOM 534 CG2 ILE A 37 -10.991 -8.940 5.545 1.00 0.00 C ATOM 535 CD1 ILE A 37 -12.027 -6.147 4.889 1.00 0.00 C ATOM 0 H ILE A 37 -8.947 -5.825 6.970 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.989 -8.162 7.992 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.592 -7.401 5.060 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.909 -6.778 6.926 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.671 -5.630 6.456 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.605 -8.771 4.660 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -10.276 -9.737 5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.630 -9.228 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.702 -5.324 5.123 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.350 -5.846 4.089 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.607 -7.012 4.567 1.00 0.00 H new ATOM 547 N LEU A 38 -7.432 -8.749 5.967 1.00 0.00 N ATOM 548 CA LEU A 38 -6.435 -9.751 5.613 1.00 0.00 C ATOM 549 C LEU A 38 -5.085 -9.086 5.429 1.00 0.00 C ATOM 550 O LEU A 38 -4.204 -9.591 4.736 1.00 0.00 O ATOM 551 CB LEU A 38 -6.840 -10.458 4.320 1.00 0.00 C ATOM 552 CG LEU A 38 -6.024 -11.704 3.992 1.00 0.00 C ATOM 553 CD1 LEU A 38 -6.314 -12.814 4.991 1.00 0.00 C ATOM 554 CD2 LEU A 38 -6.298 -12.169 2.570 1.00 0.00 C ATOM 0 H LEU A 38 -7.337 -7.863 5.471 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.370 -10.486 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.892 -10.737 4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.750 -9.753 3.493 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.967 -11.449 4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.722 -13.694 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.055 -12.477 5.995 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.374 -13.067 4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.705 -13.059 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.357 -12.404 2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.028 -11.378 1.870 1.00 0.00 H new ATOM 566 N ARG A 39 -4.950 -7.929 6.055 1.00 0.00 N ATOM 567 CA ARG A 39 -3.733 -7.128 5.985 1.00 0.00 C ATOM 568 C ARG A 39 -3.330 -6.868 4.539 1.00 0.00 C ATOM 569 O ARG A 39 -2.153 -6.692 4.238 1.00 0.00 O ATOM 570 CB ARG A 39 -2.582 -7.804 6.730 1.00 0.00 C ATOM 571 CG ARG A 39 -2.821 -7.965 8.218 1.00 0.00 C ATOM 572 CD ARG A 39 -3.009 -6.623 8.912 1.00 0.00 C ATOM 573 NE ARG A 39 -1.753 -5.874 9.004 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.630 -4.666 9.559 1.00 0.00 C ATOM 575 NH1 ARG A 39 -2.705 -4.004 9.972 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.429 -4.107 9.662 1.00 0.00 N ATOM 0 H ARG A 39 -5.684 -7.514 6.630 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.946 -6.173 6.466 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.407 -8.787 6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.673 -7.221 6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.704 -8.584 8.379 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.978 -8.490 8.666 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.745 -6.032 8.366 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.409 -6.785 9.913 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.914 -6.306 8.617 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.631 -4.418 9.866 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.604 -3.081 10.395 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.395 -4.601 9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.331 -3.184 10.085 1.00 0.00 H new ATOM 590 N ARG A 40 -4.311 -6.833 3.647 1.00 0.00 N ATOM 591 CA ARG A 40 -4.040 -6.573 2.247 1.00 0.00 C ATOM 592 C ARG A 40 -3.555 -5.145 2.074 1.00 0.00 C ATOM 593 O ARG A 40 -3.995 -4.240 2.787 1.00 0.00 O ATOM 594 CB ARG A 40 -5.270 -6.843 1.382 1.00 0.00 C ATOM 595 CG ARG A 40 -5.485 -8.321 1.109 1.00 0.00 C ATOM 596 CD ARG A 40 -6.602 -8.562 0.106 1.00 0.00 C ATOM 597 NE ARG A 40 -6.611 -9.950 -0.366 1.00 0.00 N ATOM 598 CZ ARG A 40 -5.679 -10.469 -1.177 1.00 0.00 C ATOM 599 NH1 ARG A 40 -4.751 -9.684 -1.715 1.00 0.00 N ATOM 600 NH2 ARG A 40 -5.698 -11.765 -1.474 1.00 0.00 N ATOM 0 H ARG A 40 -5.295 -6.981 3.870 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.257 -7.254 1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.153 -6.438 1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.165 -6.315 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.560 -8.758 0.732 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.721 -8.831 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.562 -8.327 0.566 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.482 -7.889 -0.743 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.372 -10.556 -0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.747 -8.685 -1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.042 -10.081 -2.332 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.423 -12.367 -1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.987 -12.157 -2.092 1.00 0.00 H new ATOM 614 N CYS A 41 -2.626 -4.965 1.159 1.00 0.00 N ATOM 615 CA CYS A 41 -2.039 -3.665 0.895 1.00 0.00 C ATOM 616 C CYS A 41 -3.012 -2.749 0.164 1.00 0.00 C ATOM 617 O CYS A 41 -3.156 -2.835 -1.054 1.00 0.00 O ATOM 618 CB CYS A 41 -0.771 -3.843 0.062 1.00 0.00 C ATOM 619 SG CYS A 41 0.003 -2.288 -0.461 1.00 0.00 S ATOM 0 H CYS A 41 -2.255 -5.715 0.576 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.797 -3.199 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.048 -4.418 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.012 -4.431 -0.823 1.00 0.00 H new ATOM 624 N LEU A 42 -3.659 -1.858 0.905 1.00 0.00 N ATOM 625 CA LEU A 42 -4.584 -0.913 0.302 1.00 0.00 C ATOM 626 C LEU A 42 -3.805 0.259 -0.259 1.00 0.00 C ATOM 627 O LEU A 42 -3.212 1.036 0.492 1.00 0.00 O ATOM 628 CB LEU A 42 -5.613 -0.412 1.322 1.00 0.00 C ATOM 629 CG LEU A 42 -6.889 -1.249 1.443 1.00 0.00 C ATOM 630 CD1 LEU A 42 -6.567 -2.665 1.876 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.861 -0.606 2.420 1.00 0.00 C ATOM 0 H LEU A 42 -3.560 -1.772 1.917 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.124 -1.420 -0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.135 -0.368 2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.893 0.608 1.057 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.360 -1.290 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.490 -3.240 1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.911 -3.130 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.068 -2.645 2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.761 -1.216 2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.394 -0.531 3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.125 0.391 2.067 1.00 0.00 H new ATOM 643 N CYS A 43 -3.803 0.379 -1.569 1.00 0.00 N ATOM 644 CA CYS A 43 -3.088 1.447 -2.229 1.00 0.00 C ATOM 645 C CYS A 43 -4.019 2.609 -2.527 1.00 0.00 C ATOM 646 O CYS A 43 -5.138 2.414 -3.004 1.00 0.00 O ATOM 647 CB CYS A 43 -2.461 0.938 -3.525 1.00 0.00 C ATOM 648 SG CYS A 43 -1.173 -0.328 -3.302 1.00 0.00 S ATOM 0 H CYS A 43 -4.292 -0.255 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.298 1.795 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.249 0.528 -4.157 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.031 1.784 -4.061 1.00 0.00 H new ATOM 653 N THR A 44 -3.552 3.812 -2.262 1.00 0.00 N ATOM 654 CA THR A 44 -4.333 5.003 -2.525 1.00 0.00 C ATOM 655 C THR A 44 -3.626 5.863 -3.563 1.00 0.00 C ATOM 656 O THR A 44 -2.403 6.006 -3.522 1.00 0.00 O ATOM 657 CB THR A 44 -4.592 5.821 -1.244 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.402 5.900 -0.447 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.716 5.205 -0.424 1.00 0.00 C ATOM 0 H THR A 44 -2.631 3.991 -1.863 1.00 0.00 H new ATOM 0 HA THR A 44 -5.303 4.686 -2.909 1.00 0.00 H new ATOM 0 HB THR A 44 -4.888 6.826 -1.545 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.615 5.818 -1.025 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.879 5.800 0.474 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.630 5.185 -1.017 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.445 4.188 -0.141 1.00 0.00 H new ATOM 667 N LYS A 45 -4.389 6.414 -4.496 1.00 0.00 N ATOM 668 CA LYS A 45 -3.827 7.246 -5.551 1.00 0.00 C ATOM 669 C LYS A 45 -4.894 8.125 -6.170 1.00 0.00 C ATOM 670 O LYS A 45 -6.067 8.066 -5.800 1.00 0.00 O ATOM 671 CB LYS A 45 -3.165 6.389 -6.640 1.00 0.00 C ATOM 672 CG LYS A 45 -4.109 5.920 -7.740 1.00 0.00 C ATOM 673 CD LYS A 45 -3.362 5.145 -8.812 1.00 0.00 C ATOM 674 CE LYS A 45 -4.082 5.196 -10.148 1.00 0.00 C ATOM 675 NZ LYS A 45 -4.067 6.565 -10.733 1.00 0.00 N ATOM 0 H LYS A 45 -5.401 6.300 -4.544 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.066 7.880 -5.097 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.356 6.962 -7.093 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.712 5.515 -6.171 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.889 5.291 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.605 6.781 -8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.358 5.555 -8.924 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.250 4.107 -8.499 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.611 4.499 -10.841 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.113 4.868 -10.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.132 6.501 -11.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.876 7.107 -10.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.183 7.045 -10.471 1.00 0.00 H new ATOM 689 N GLU A 46 -4.452 8.943 -7.096 1.00 0.00 N ATOM 690 CA GLU A 46 -5.299 9.879 -7.799 1.00 0.00 C ATOM 691 C GLU A 46 -6.048 9.228 -8.970 1.00 0.00 C ATOM 692 O GLU A 46 -5.450 8.539 -9.799 1.00 0.00 O ATOM 693 CB GLU A 46 -4.426 11.039 -8.307 1.00 0.00 C ATOM 694 CG GLU A 46 -3.449 10.681 -9.439 1.00 0.00 C ATOM 695 CD GLU A 46 -2.540 9.490 -9.156 1.00 0.00 C ATOM 696 OE1 GLU A 46 -1.875 9.472 -8.105 1.00 0.00 O ATOM 697 OE2 GLU A 46 -2.470 8.563 -10.002 1.00 0.00 O ATOM 0 H GLU A 46 -3.475 8.978 -7.388 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.059 10.242 -7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.080 11.839 -8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.854 11.436 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.024 10.473 -10.342 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.827 11.551 -9.650 1.00 0.00 H new ATOM 704 N CYS A 47 -7.345 9.482 -9.055 1.00 0.00 N ATOM 705 CA CYS A 47 -8.167 8.975 -10.150 1.00 0.00 C ATOM 706 C CYS A 47 -9.586 9.504 -9.991 1.00 0.00 C ATOM 707 O CYS A 47 -9.837 10.201 -8.976 1.00 0.00 O ATOM 708 CB CYS A 47 -8.142 7.434 -10.264 1.00 0.00 C ATOM 709 SG CYS A 47 -9.440 6.518 -9.366 1.00 0.00 S ATOM 710 OXT CYS A 47 -10.419 9.261 -10.884 1.00 0.00 O ATOM 0 H CYS A 47 -7.857 10.041 -8.373 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.744 9.338 -11.087 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.210 7.171 -11.320 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.173 7.083 -9.910 1.00 0.00 H new