USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 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 35 CYS SG : rot 90:sc= 1.74 USER MOD Set 1.2: A 38 CYS SG : rot 38:sc= 0.236 USER MOD Set 1.3: A 51 HIS : no HD1:sc= -0.118 K(o=1.7,f=0.35) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.148 K(o=1.7,f=0.0051) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0.586 USER MOD Set 2.2: A 47 THR OG1 : rot -85:sc= -0.476 USER MOD Set 3.1: A 6 CYS SG : rot -128:sc= 0.211 USER MOD Set 3.2: A 9 CYS SG : rot 151:sc= 0.455 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.241 K(o=2.1,f=1.2) USER MOD Set 3.4: A 25 THR OG1 : rot -82:sc= 1.19 USER MOD Set 3.5: A 26 HIS : no HD1:sc= -0.0236 X(o=2.1,f=1.9) USER MOD Single : A 5 LYS NZ :NH3+ -121:sc= 0.811 (180deg=-2.01!) USER MOD Single : A 7 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.9!) USER MOD Single : A 10 SER OG : rot -55:sc= 1.31 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0196 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.494 K(o=0.49,f=-2.9!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 165:sc= -0.0426 (180deg=-0.32) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0413 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -62:sc= 0.727 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -1.837 16.521 6.649 1.00 0.00 N ATOM 57 CA LYS A 5 -0.558 16.112 7.215 1.00 0.00 C ATOM 58 C LYS A 5 -0.540 14.582 7.204 1.00 0.00 C ATOM 59 O LYS A 5 -1.576 13.935 7.405 1.00 0.00 O ATOM 60 CB LYS A 5 -0.346 16.692 8.643 1.00 0.00 C ATOM 61 CG LYS A 5 -1.084 15.962 9.796 1.00 0.00 C ATOM 62 CD LYS A 5 -1.010 16.678 11.177 1.00 0.00 C ATOM 63 CE LYS A 5 0.403 16.706 11.809 1.00 0.00 C ATOM 64 NZ LYS A 5 1.321 17.687 11.166 1.00 0.00 N1+ ATOM 0 HA LYS A 5 0.269 16.505 6.623 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.722 16.684 8.861 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.663 17.735 8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.132 15.843 9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.666 14.961 9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.363 17.703 11.060 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.693 16.182 11.867 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.314 16.944 12.869 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.842 15.711 11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.156 17.190 10.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.827 18.165 10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.622 18.393 11.868 1.00 0.00 H new ATOM 78 N CYS A 6 0.617 14.004 6.920 1.00 0.00 N ATOM 79 CA CYS A 6 0.786 12.555 6.872 1.00 0.00 C ATOM 80 C CYS A 6 0.958 12.033 8.299 1.00 0.00 C ATOM 81 O CYS A 6 2.011 12.227 8.877 1.00 0.00 O ATOM 82 CB CYS A 6 2.004 12.198 6.023 1.00 0.00 C ATOM 83 SG CYS A 6 2.338 10.423 5.936 1.00 0.00 S ATOM 0 H CYS A 6 1.469 14.526 6.715 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.092 12.094 6.419 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.856 12.580 5.013 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.880 12.704 6.430 1.00 0.00 H new ATOM 0 HG CYS A 6 3.580 10.199 6.249 1.00 0.00 H new ATOM 88 N ASN A 7 -0.106 11.422 8.845 1.00 0.00 N ATOM 89 CA ASN A 7 -0.193 10.894 10.235 1.00 0.00 C ATOM 90 C ASN A 7 1.085 10.145 10.698 1.00 0.00 C ATOM 91 O ASN A 7 1.674 10.505 11.725 1.00 0.00 O ATOM 92 CB ASN A 7 -1.443 9.962 10.322 1.00 0.00 C ATOM 93 CG ASN A 7 -1.870 9.571 11.746 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.073 9.500 12.673 1.00 0.00 O ATOM 95 ND2 ASN A 7 -3.151 9.299 11.929 1.00 0.00 N ATOM 0 H ASN A 7 -0.967 11.272 8.319 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.288 11.742 10.913 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.281 10.458 9.832 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.238 9.052 9.759 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.487 9.026 12.852 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.803 9.363 11.147 1.00 0.00 H new ATOM 102 N VAL A 8 1.500 9.141 9.902 1.00 0.00 N ATOM 103 CA VAL A 8 2.620 8.222 10.245 1.00 0.00 C ATOM 104 C VAL A 8 3.933 8.998 10.488 1.00 0.00 C ATOM 105 O VAL A 8 4.648 8.753 11.464 1.00 0.00 O ATOM 106 CB VAL A 8 2.849 7.145 9.108 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.930 6.104 9.502 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.526 6.444 8.729 1.00 0.00 C ATOM 0 H VAL A 8 1.072 8.938 8.999 1.00 0.00 H new ATOM 0 HA VAL A 8 2.338 7.711 11.166 1.00 0.00 H new ATOM 0 HB VAL A 8 3.216 7.680 8.232 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.054 5.384 8.693 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.877 6.613 9.683 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.620 5.582 10.407 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.715 5.710 7.946 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.116 5.942 9.606 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.812 7.185 8.368 1.00 0.00 H new ATOM 118 N CYS A 9 4.209 9.937 9.576 1.00 0.00 N ATOM 119 CA CYS A 9 5.425 10.781 9.604 1.00 0.00 C ATOM 120 C CYS A 9 5.285 11.978 10.562 1.00 0.00 C ATOM 121 O CYS A 9 6.260 12.393 11.169 1.00 0.00 O ATOM 122 CB CYS A 9 5.696 11.305 8.188 1.00 0.00 C ATOM 123 SG CYS A 9 6.032 10.001 6.963 1.00 0.00 S ATOM 0 H CYS A 9 3.594 10.140 8.788 1.00 0.00 H new ATOM 0 HA CYS A 9 6.250 10.165 9.963 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.836 11.886 7.857 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.547 11.985 8.221 1.00 0.00 H new ATOM 0 HG CYS A 9 5.646 10.400 5.788 1.00 0.00 H new ATOM 128 N SER A 10 4.043 12.491 10.631 1.00 0.00 N ATOM 129 CA SER A 10 3.584 13.754 11.303 1.00 0.00 C ATOM 130 C SER A 10 3.937 15.033 10.495 1.00 0.00 C ATOM 131 O SER A 10 3.612 16.143 10.924 1.00 0.00 O ATOM 132 CB SER A 10 4.029 13.882 12.792 1.00 0.00 C ATOM 133 OG SER A 10 5.412 14.159 12.927 1.00 0.00 O ATOM 0 H SER A 10 3.262 12.007 10.189 1.00 0.00 H new ATOM 0 HA SER A 10 2.498 13.668 11.320 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.455 14.675 13.272 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.795 12.956 13.318 1.00 0.00 H new ATOM 0 HG SER A 10 5.930 13.476 12.453 1.00 0.00 H new ATOM 139 N ARG A 11 4.553 14.873 9.302 1.00 0.00 N ATOM 140 CA ARG A 11 4.978 15.987 8.441 1.00 0.00 C ATOM 141 C ARG A 11 3.797 16.478 7.560 1.00 0.00 C ATOM 142 O ARG A 11 2.926 15.689 7.204 1.00 0.00 O ATOM 143 CB ARG A 11 6.179 15.487 7.593 1.00 0.00 C ATOM 144 CG ARG A 11 6.676 16.443 6.496 1.00 0.00 C ATOM 145 CD ARG A 11 7.260 17.759 7.046 1.00 0.00 C ATOM 146 NE ARG A 11 7.730 18.641 5.966 1.00 0.00 N ATOM 147 CZ ARG A 11 8.234 19.873 6.132 1.00 0.00 C ATOM 148 NH1 ARG A 11 8.302 20.437 7.337 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 8.663 20.541 5.076 1.00 0.00 N ATOM 0 H ARG A 11 4.769 13.956 8.911 1.00 0.00 H new ATOM 0 HA ARG A 11 5.289 16.846 9.035 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.010 15.275 8.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.899 14.543 7.125 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.437 15.937 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.849 16.674 5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.501 18.276 7.633 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.088 17.536 7.720 1.00 0.00 H new ATOM 0 HE ARG A 11 7.667 18.286 5.012 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.967 19.931 8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.689 21.375 7.440 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.609 20.119 4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.049 21.479 5.188 1.00 0.00 H new ATOM 163 N THR A 12 3.798 17.786 7.218 1.00 0.00 N ATOM 164 CA THR A 12 2.691 18.447 6.480 1.00 0.00 C ATOM 165 C THR A 12 2.907 18.416 4.951 1.00 0.00 C ATOM 166 O THR A 12 4.026 18.203 4.463 1.00 0.00 O ATOM 167 CB THR A 12 2.510 19.941 6.934 1.00 0.00 C ATOM 168 OG1 THR A 12 1.279 20.473 6.407 1.00 0.00 O ATOM 169 CG2 THR A 12 3.689 20.853 6.507 1.00 0.00 C ATOM 0 H THR A 12 4.567 18.417 7.445 1.00 0.00 H new ATOM 0 HA THR A 12 1.791 17.880 6.719 1.00 0.00 H new ATOM 0 HB THR A 12 2.485 19.933 8.024 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.174 21.403 6.696 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.504 21.871 6.850 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.614 20.483 6.950 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.779 20.847 5.421 1.00 0.00 H new ATOM 177 N PHE A 13 1.802 18.644 4.212 1.00 0.00 N ATOM 178 CA PHE A 13 1.824 18.878 2.755 1.00 0.00 C ATOM 179 C PHE A 13 2.204 20.335 2.429 1.00 0.00 C ATOM 180 O PHE A 13 2.446 21.153 3.319 1.00 0.00 O ATOM 181 CB PHE A 13 0.418 18.576 2.130 1.00 0.00 C ATOM 182 CG PHE A 13 -0.692 19.626 2.428 1.00 0.00 C ATOM 183 CD1 PHE A 13 -0.897 20.157 3.707 1.00 0.00 C ATOM 184 CD2 PHE A 13 -1.535 20.071 1.414 1.00 0.00 C ATOM 185 CE1 PHE A 13 -1.879 21.093 3.946 1.00 0.00 C ATOM 186 CE2 PHE A 13 -2.518 21.007 1.651 1.00 0.00 C ATOM 187 CZ PHE A 13 -2.699 21.512 2.922 1.00 0.00 C ATOM 0 H PHE A 13 0.864 18.671 4.612 1.00 0.00 H new ATOM 0 HA PHE A 13 2.572 18.209 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.532 18.491 1.049 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.081 17.605 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.272 19.826 4.523 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.416 19.673 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.006 21.499 4.939 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.147 21.346 0.841 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.480 22.233 3.113 1.00 0.00 H new ATOM 197 N PHE A 14 2.220 20.626 1.129 1.00 0.00 N ATOM 198 CA PHE A 14 2.276 21.982 0.562 1.00 0.00 C ATOM 199 C PHE A 14 1.249 22.009 -0.575 1.00 0.00 C ATOM 200 O PHE A 14 0.474 22.959 -0.725 1.00 0.00 O ATOM 201 CB PHE A 14 3.699 22.342 0.054 1.00 0.00 C ATOM 202 CG PHE A 14 4.758 22.297 1.152 1.00 0.00 C ATOM 203 CD1 PHE A 14 4.917 23.367 2.032 1.00 0.00 C ATOM 204 CD2 PHE A 14 5.553 21.165 1.339 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.850 23.315 3.047 1.00 0.00 C ATOM 206 CE2 PHE A 14 6.481 21.114 2.360 1.00 0.00 C ATOM 207 CZ PHE A 14 6.626 22.187 3.215 1.00 0.00 C ATOM 0 H PHE A 14 2.194 19.901 0.412 1.00 0.00 H new ATOM 0 HA PHE A 14 2.045 22.729 1.321 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.980 21.651 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.680 23.340 -0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.302 24.247 1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.441 20.319 0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.973 24.158 3.711 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.094 20.234 2.489 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.348 22.144 4.017 1.00 0.00 H new ATOM 217 N SER A 15 1.254 20.909 -1.352 1.00 0.00 N ATOM 218 CA SER A 15 0.242 20.590 -2.366 1.00 0.00 C ATOM 219 C SER A 15 -0.580 19.373 -1.882 1.00 0.00 C ATOM 220 O SER A 15 -0.019 18.424 -1.317 1.00 0.00 O ATOM 221 CB SER A 15 0.939 20.293 -3.708 1.00 0.00 C ATOM 222 OG SER A 15 0.005 20.084 -4.745 1.00 0.00 O ATOM 0 H SER A 15 1.985 20.200 -1.286 1.00 0.00 H new ATOM 0 HA SER A 15 -0.433 21.433 -2.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.594 21.124 -3.970 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.570 19.411 -3.603 1.00 0.00 H new ATOM 0 HG SER A 15 0.481 19.900 -5.582 1.00 0.00 H new ATOM 228 N GLU A 16 -1.911 19.408 -2.096 1.00 0.00 N ATOM 229 CA GLU A 16 -2.858 18.405 -1.525 1.00 0.00 C ATOM 230 C GLU A 16 -2.662 17.012 -2.154 1.00 0.00 C ATOM 231 O GLU A 16 -2.748 15.986 -1.459 1.00 0.00 O ATOM 232 CB GLU A 16 -4.329 18.884 -1.673 1.00 0.00 C ATOM 233 CG GLU A 16 -4.760 19.191 -3.119 1.00 0.00 C ATOM 234 CD GLU A 16 -6.254 19.495 -3.253 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.676 20.628 -2.955 1.00 0.00 O ATOM 236 OE2 GLU A 16 -7.019 18.594 -3.641 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.366 20.123 -2.664 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.636 18.314 -0.462 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.989 18.119 -1.266 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.468 19.780 -1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.188 20.042 -3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.511 18.340 -3.754 1.00 0.00 H new ATOM 243 N ASN A 17 -2.361 16.990 -3.463 1.00 0.00 N ATOM 244 CA ASN A 17 -2.059 15.752 -4.204 1.00 0.00 C ATOM 245 C ASN A 17 -0.653 15.237 -3.838 1.00 0.00 C ATOM 246 O ASN A 17 -0.378 14.038 -3.961 1.00 0.00 O ATOM 247 CB ASN A 17 -2.176 16.006 -5.733 1.00 0.00 C ATOM 248 CG ASN A 17 -3.628 16.091 -6.226 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.189 15.105 -6.696 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.253 17.248 -6.097 1.00 0.00 N ATOM 0 H ASN A 17 -2.320 17.831 -4.039 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.783 14.986 -3.925 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.661 16.934 -5.980 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.665 15.205 -6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.226 17.338 -6.391 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.763 18.051 -5.703 1.00 0.00 H new ATOM 257 N GLY A 18 0.222 16.173 -3.407 1.00 0.00 N ATOM 258 CA GLY A 18 1.588 15.857 -2.986 1.00 0.00 C ATOM 259 C GLY A 18 1.645 14.965 -1.748 1.00 0.00 C ATOM 260 O GLY A 18 2.480 14.055 -1.689 1.00 0.00 O ATOM 0 H GLY A 18 -0.007 17.165 -3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.109 15.363 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.122 16.785 -2.782 1.00 0.00 H new ATOM 264 N LEU A 19 0.756 15.234 -0.757 1.00 0.00 N ATOM 265 CA LEU A 19 0.611 14.387 0.447 1.00 0.00 C ATOM 266 C LEU A 19 0.221 12.947 0.035 1.00 0.00 C ATOM 267 O LEU A 19 0.803 11.962 0.508 1.00 0.00 O ATOM 268 CB LEU A 19 -0.463 15.005 1.400 1.00 0.00 C ATOM 269 CG LEU A 19 -0.398 14.608 2.924 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.849 13.158 3.213 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.006 14.886 3.512 1.00 0.00 C ATOM 0 H LEU A 19 0.127 16.037 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 19 1.562 14.345 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.389 16.090 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.447 14.728 1.022 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.123 15.247 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.776 12.961 4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.882 13.027 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.208 12.463 2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.022 14.603 4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.750 14.304 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.236 15.947 3.418 1.00 0.00 H new ATOM 283 N ARG A 20 -0.772 12.870 -0.869 1.00 0.00 N ATOM 284 CA ARG A 20 -1.366 11.597 -1.334 1.00 0.00 C ATOM 285 C ARG A 20 -0.369 10.780 -2.174 1.00 0.00 C ATOM 286 O ARG A 20 -0.412 9.549 -2.179 1.00 0.00 O ATOM 287 CB ARG A 20 -2.648 11.874 -2.139 1.00 0.00 C ATOM 288 CG ARG A 20 -3.714 12.671 -1.352 1.00 0.00 C ATOM 289 CD ARG A 20 -5.104 12.574 -1.976 1.00 0.00 C ATOM 290 NE ARG A 20 -5.136 13.063 -3.366 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.247 13.300 -4.079 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.453 13.170 -3.549 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -6.144 13.685 -5.331 1.00 0.00 N ATOM 0 H ARG A 20 -1.190 13.693 -1.302 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.618 11.004 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.388 12.426 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.079 10.925 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.754 12.302 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.415 13.718 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.438 11.537 -1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.809 13.150 -1.376 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.240 13.235 -3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.554 12.883 -2.575 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.281 13.357 -4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.223 13.802 -5.755 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.985 13.867 -5.879 1.00 0.00 H new ATOM 307 N GLU A 21 0.524 11.490 -2.882 1.00 0.00 N ATOM 308 CA GLU A 21 1.587 10.892 -3.702 1.00 0.00 C ATOM 309 C GLU A 21 2.667 10.284 -2.794 1.00 0.00 C ATOM 310 O GLU A 21 3.116 9.150 -2.992 1.00 0.00 O ATOM 311 CB GLU A 21 2.185 11.981 -4.622 1.00 0.00 C ATOM 312 CG GLU A 21 3.279 11.493 -5.584 1.00 0.00 C ATOM 313 CD GLU A 21 3.786 12.608 -6.507 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.677 13.378 -6.086 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 3.291 12.729 -7.651 1.00 0.00 O ATOM 0 H GLU A 21 0.527 12.510 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 21 1.178 10.093 -4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.379 12.423 -5.208 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.598 12.774 -3.999 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.114 11.094 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.889 10.674 -6.188 1.00 0.00 H new ATOM 322 N HIS A 22 3.050 11.081 -1.786 1.00 0.00 N ATOM 323 CA HIS A 22 3.982 10.690 -0.720 1.00 0.00 C ATOM 324 C HIS A 22 3.425 9.511 0.122 1.00 0.00 C ATOM 325 O HIS A 22 4.191 8.754 0.708 1.00 0.00 O ATOM 326 CB HIS A 22 4.288 11.941 0.171 1.00 0.00 C ATOM 327 CG HIS A 22 4.841 11.620 1.529 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.142 11.257 1.761 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.193 11.482 2.707 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.234 10.899 3.042 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.068 11.008 3.665 1.00 0.00 N ATOM 0 H HIS A 22 2.712 12.038 -1.688 1.00 0.00 H new ATOM 0 HA HIS A 22 4.910 10.335 -1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.998 12.580 -0.354 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.371 12.517 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.900 11.260 1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.150 11.708 2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.145 10.562 3.514 1.00 0.00 H new ATOM 339 N LEU A 23 2.096 9.385 0.189 1.00 0.00 N ATOM 340 CA LEU A 23 1.407 8.393 1.045 1.00 0.00 C ATOM 341 C LEU A 23 1.802 6.918 0.716 1.00 0.00 C ATOM 342 O LEU A 23 1.664 6.025 1.560 1.00 0.00 O ATOM 343 CB LEU A 23 -0.121 8.608 0.922 1.00 0.00 C ATOM 344 CG LEU A 23 -0.980 8.076 2.100 1.00 0.00 C ATOM 345 CD1 LEU A 23 -0.609 8.787 3.427 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.493 8.222 1.792 1.00 0.00 C ATOM 0 H LEU A 23 1.457 9.969 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 23 1.726 8.553 2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.310 9.676 0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.463 8.129 0.004 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.763 7.015 2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.226 8.395 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.442 8.609 3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.782 9.859 3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.074 7.842 2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.732 9.273 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.738 7.653 0.895 1.00 0.00 H new ATOM 358 N GLN A 24 2.337 6.694 -0.499 1.00 0.00 N ATOM 359 CA GLN A 24 2.707 5.359 -1.004 1.00 0.00 C ATOM 360 C GLN A 24 4.033 4.845 -0.381 1.00 0.00 C ATOM 361 O GLN A 24 4.254 3.630 -0.320 1.00 0.00 O ATOM 362 CB GLN A 24 2.839 5.422 -2.552 1.00 0.00 C ATOM 363 CG GLN A 24 1.620 6.044 -3.282 1.00 0.00 C ATOM 364 CD GLN A 24 1.712 5.995 -4.813 1.00 0.00 C ATOM 365 OE1 GLN A 24 2.300 5.082 -5.388 1.00 0.00 O ATOM 366 NE2 GLN A 24 1.136 6.980 -5.485 1.00 0.00 N ATOM 0 H GLN A 24 2.526 7.443 -1.165 1.00 0.00 H new ATOM 0 HA GLN A 24 1.923 4.658 -0.717 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.729 5.999 -2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.996 4.412 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.717 5.522 -2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.514 7.083 -2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.654 7.726 -4.983 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.174 6.993 -6.504 1.00 0.00 H new ATOM 375 N THR A 25 4.874 5.784 0.109 1.00 0.00 N ATOM 376 CA THR A 25 6.274 5.525 0.513 1.00 0.00 C ATOM 377 C THR A 25 6.415 4.512 1.669 1.00 0.00 C ATOM 378 O THR A 25 7.471 3.891 1.824 1.00 0.00 O ATOM 379 CB THR A 25 6.983 6.858 0.915 1.00 0.00 C ATOM 380 OG1 THR A 25 6.272 7.479 2.005 1.00 0.00 O ATOM 381 CG2 THR A 25 7.069 7.843 -0.266 1.00 0.00 C ATOM 0 H THR A 25 4.595 6.757 0.237 1.00 0.00 H new ATOM 0 HA THR A 25 6.752 5.082 -0.361 1.00 0.00 H new ATOM 0 HB THR A 25 7.999 6.610 1.221 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.509 7.983 1.653 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.569 8.756 0.057 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.635 7.388 -1.079 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.064 8.083 -0.613 1.00 0.00 H new ATOM 389 N HIS A 26 5.358 4.362 2.481 1.00 0.00 N ATOM 390 CA HIS A 26 5.346 3.436 3.645 1.00 0.00 C ATOM 391 C HIS A 26 4.209 2.415 3.538 1.00 0.00 C ATOM 392 O HIS A 26 4.093 1.523 4.393 1.00 0.00 O ATOM 393 CB HIS A 26 5.248 4.232 4.987 1.00 0.00 C ATOM 394 CG HIS A 26 4.646 5.601 4.856 1.00 0.00 C ATOM 395 ND1 HIS A 26 3.326 5.843 4.533 1.00 0.00 N ATOM 396 CD2 HIS A 26 5.233 6.823 4.963 1.00 0.00 C ATOM 397 CE1 HIS A 26 3.170 7.168 4.442 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.301 7.803 4.700 1.00 0.00 N ATOM 0 H HIS A 26 4.484 4.874 2.358 1.00 0.00 H new ATOM 0 HA HIS A 26 6.287 2.886 3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.654 3.654 5.695 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.247 4.327 5.412 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.269 6.998 5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.240 7.657 4.190 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.452 8.812 4.704 1.00 0.00 H new ATOM 501 N TYR A 33 5.124 -6.197 -10.588 1.00 0.00 N ATOM 502 CA TYR A 33 5.105 -7.136 -11.719 1.00 0.00 C ATOM 503 C TYR A 33 6.541 -7.395 -12.193 1.00 0.00 C ATOM 504 O TYR A 33 7.091 -6.652 -13.017 1.00 0.00 O ATOM 505 CB TYR A 33 4.211 -6.580 -12.851 1.00 0.00 C ATOM 506 CG TYR A 33 2.779 -6.289 -12.386 1.00 0.00 C ATOM 507 CD1 TYR A 33 1.923 -7.327 -12.012 1.00 0.00 C ATOM 508 CD2 TYR A 33 2.289 -4.985 -12.293 1.00 0.00 C ATOM 509 CE1 TYR A 33 0.636 -7.078 -11.580 1.00 0.00 C ATOM 510 CE2 TYR A 33 1.003 -4.734 -11.861 1.00 0.00 C ATOM 511 CZ TYR A 33 0.181 -5.785 -11.504 1.00 0.00 C ATOM 512 OH TYR A 33 -1.103 -5.541 -11.071 1.00 0.00 O ATOM 0 HA TYR A 33 4.679 -8.089 -11.407 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.655 -5.664 -13.242 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.183 -7.297 -13.672 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.276 -8.347 -12.062 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.928 -4.158 -12.564 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.011 -7.897 -11.303 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.640 -3.719 -11.802 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.271 -4.576 -11.073 1.00 0.00 H new ATOM 522 N MET A 34 7.145 -8.437 -11.609 1.00 0.00 N ATOM 523 CA MET A 34 8.530 -8.852 -11.868 1.00 0.00 C ATOM 524 C MET A 34 8.536 -10.001 -12.898 1.00 0.00 C ATOM 525 O MET A 34 7.639 -10.854 -12.888 1.00 0.00 O ATOM 526 CB MET A 34 9.196 -9.301 -10.532 1.00 0.00 C ATOM 527 CG MET A 34 10.685 -9.681 -10.639 1.00 0.00 C ATOM 528 SD MET A 34 11.418 -10.173 -9.059 1.00 0.00 S ATOM 529 CE MET A 34 10.500 -11.669 -8.685 1.00 0.00 C ATOM 0 H MET A 34 6.673 -9.030 -10.926 1.00 0.00 H new ATOM 0 HA MET A 34 9.100 -8.017 -12.275 1.00 0.00 H new ATOM 0 HB2 MET A 34 9.094 -8.496 -9.805 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.646 -10.156 -10.140 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.793 -10.499 -11.351 1.00 0.00 H new ATOM 0 HG3 MET A 34 11.241 -8.833 -11.040 1.00 0.00 H new ATOM 0 HE1 MET A 34 11.011 -12.222 -7.897 1.00 0.00 H new ATOM 0 HE2 MET A 34 9.496 -11.406 -8.352 1.00 0.00 H new ATOM 0 HE3 MET A 34 10.435 -12.289 -9.579 1.00 0.00 H new ATOM 539 N CYS A 35 9.532 -9.979 -13.801 1.00 0.00 N ATOM 540 CA CYS A 35 9.716 -11.001 -14.849 1.00 0.00 C ATOM 541 C CYS A 35 9.980 -12.393 -14.242 1.00 0.00 C ATOM 542 O CYS A 35 10.814 -12.512 -13.343 1.00 0.00 O ATOM 543 CB CYS A 35 10.901 -10.621 -15.754 1.00 0.00 C ATOM 544 SG CYS A 35 11.566 -11.999 -16.763 1.00 0.00 S ATOM 0 H CYS A 35 10.239 -9.244 -13.825 1.00 0.00 H new ATOM 0 HA CYS A 35 8.795 -11.042 -15.431 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.588 -9.818 -16.421 1.00 0.00 H new ATOM 0 HB3 CYS A 35 11.703 -10.224 -15.132 1.00 0.00 H new ATOM 0 HG CYS A 35 10.942 -12.042 -17.903 1.00 0.00 H new ATOM 549 N PRO A 36 9.282 -13.466 -14.739 1.00 0.00 N ATOM 550 CA PRO A 36 9.528 -14.866 -14.301 1.00 0.00 C ATOM 551 C PRO A 36 10.989 -15.328 -14.502 1.00 0.00 C ATOM 552 O PRO A 36 11.580 -15.947 -13.607 1.00 0.00 O ATOM 553 CB PRO A 36 8.555 -15.699 -15.187 1.00 0.00 C ATOM 554 CG PRO A 36 7.469 -14.734 -15.549 1.00 0.00 C ATOM 555 CD PRO A 36 8.155 -13.397 -15.718 1.00 0.00 C ATOM 0 HA PRO A 36 9.361 -14.982 -13.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 9.056 -16.085 -16.074 1.00 0.00 H new ATOM 0 HB3 PRO A 36 8.160 -16.558 -14.645 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.966 -15.036 -16.468 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.708 -14.689 -14.770 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.515 -13.255 -16.737 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.482 -12.568 -15.499 1.00 0.00 H new ATOM 563 N ILE A 37 11.565 -15.003 -15.684 1.00 0.00 N ATOM 564 CA ILE A 37 12.848 -15.569 -16.125 1.00 0.00 C ATOM 565 C ILE A 37 14.075 -14.728 -15.667 1.00 0.00 C ATOM 566 O ILE A 37 14.963 -15.262 -15.000 1.00 0.00 O ATOM 567 CB ILE A 37 12.830 -15.697 -17.693 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.523 -16.430 -18.166 1.00 0.00 C ATOM 569 CG2 ILE A 37 14.094 -16.431 -18.203 1.00 0.00 C ATOM 570 CD1 ILE A 37 11.325 -16.486 -19.672 1.00 0.00 C ATOM 0 H ILE A 37 11.153 -14.347 -16.348 1.00 0.00 H new ATOM 0 HA ILE A 37 12.959 -16.548 -15.658 1.00 0.00 H new ATOM 0 HB ILE A 37 12.834 -14.694 -18.120 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.536 -17.449 -17.779 1.00 0.00 H new ATOM 0 HG13 ILE A 37 10.663 -15.930 -17.720 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.057 -16.507 -19.290 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.983 -15.873 -17.908 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.133 -17.431 -17.771 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.397 -17.011 -19.898 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.275 -15.473 -20.070 1.00 0.00 H new ATOM 0 HD13 ILE A 37 12.161 -17.015 -20.129 1.00 0.00 H new ATOM 582 N CYS A 38 14.115 -13.411 -15.987 1.00 0.00 N ATOM 583 CA CYS A 38 15.265 -12.541 -15.630 1.00 0.00 C ATOM 584 C CYS A 38 14.900 -11.324 -14.733 1.00 0.00 C ATOM 585 O CYS A 38 15.746 -10.457 -14.503 1.00 0.00 O ATOM 586 CB CYS A 38 16.063 -12.148 -16.909 1.00 0.00 C ATOM 587 SG CYS A 38 15.199 -11.355 -18.338 1.00 0.00 S ATOM 0 H CYS A 38 13.369 -12.929 -16.489 1.00 0.00 H new ATOM 0 HA CYS A 38 15.920 -13.133 -14.991 1.00 0.00 H new ATOM 0 HB2 CYS A 38 16.860 -11.472 -16.598 1.00 0.00 H new ATOM 0 HB3 CYS A 38 16.541 -13.054 -17.283 1.00 0.00 H new ATOM 0 HG CYS A 38 14.292 -10.535 -17.896 1.00 0.00 H new ATOM 592 N GLY A 39 13.659 -11.288 -14.222 1.00 0.00 N ATOM 593 CA GLY A 39 13.253 -10.426 -13.092 1.00 0.00 C ATOM 594 C GLY A 39 13.322 -8.899 -13.277 1.00 0.00 C ATOM 595 O GLY A 39 13.632 -8.167 -12.326 1.00 0.00 O ATOM 0 H GLY A 39 12.898 -11.862 -14.584 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.227 -10.683 -12.830 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.875 -10.686 -12.236 1.00 0.00 H new ATOM 599 N GLU A 40 13.033 -8.436 -14.498 1.00 0.00 N ATOM 600 CA GLU A 40 12.729 -7.027 -14.799 1.00 0.00 C ATOM 601 C GLU A 40 11.359 -6.639 -14.213 1.00 0.00 C ATOM 602 O GLU A 40 10.360 -7.314 -14.481 1.00 0.00 O ATOM 603 CB GLU A 40 12.707 -6.783 -16.344 1.00 0.00 C ATOM 604 CG GLU A 40 14.039 -6.995 -17.101 1.00 0.00 C ATOM 605 CD GLU A 40 14.576 -8.420 -17.052 1.00 0.00 C ATOM 606 OE1 GLU A 40 13.758 -9.367 -17.160 1.00 0.00 O1- ATOM 607 OE2 GLU A 40 15.794 -8.613 -16.861 1.00 0.00 O ATOM 0 H GLU A 40 13.002 -9.038 -15.321 1.00 0.00 H new ATOM 0 HA GLU A 40 13.509 -6.413 -14.349 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.958 -7.443 -16.782 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.374 -5.761 -16.522 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.899 -6.709 -18.143 1.00 0.00 H new ATOM 0 HG3 GLU A 40 14.790 -6.323 -16.684 1.00 0.00 H new ATOM 614 N ARG A 41 11.324 -5.573 -13.415 1.00 0.00 N ATOM 615 CA ARG A 41 10.063 -5.023 -12.876 1.00 0.00 C ATOM 616 C ARG A 41 9.488 -3.991 -13.868 1.00 0.00 C ATOM 617 O ARG A 41 10.223 -3.148 -14.402 1.00 0.00 O ATOM 618 CB ARG A 41 10.252 -4.421 -11.446 1.00 0.00 C ATOM 619 CG ARG A 41 11.072 -3.107 -11.324 1.00 0.00 C ATOM 620 CD ARG A 41 12.567 -3.265 -11.645 1.00 0.00 C ATOM 621 NE ARG A 41 13.216 -4.281 -10.790 1.00 0.00 N ATOM 622 CZ ARG A 41 14.217 -5.105 -11.174 1.00 0.00 C ATOM 623 NH1 ARG A 41 14.699 -5.049 -12.411 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 14.720 -5.973 -10.317 1.00 0.00 N ATOM 0 H ARG A 41 12.157 -5.064 -13.121 1.00 0.00 H new ATOM 0 HA ARG A 41 9.346 -5.836 -12.765 1.00 0.00 H new ATOM 0 HB2 ARG A 41 9.264 -4.241 -11.023 1.00 0.00 H new ATOM 0 HB3 ARG A 41 10.732 -5.176 -10.824 1.00 0.00 H new ATOM 0 HG2 ARG A 41 10.645 -2.362 -11.995 1.00 0.00 H new ATOM 0 HG3 ARG A 41 10.968 -2.720 -10.310 1.00 0.00 H new ATOM 0 HD2 ARG A 41 12.685 -3.544 -12.692 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.069 -2.307 -11.513 1.00 0.00 H new ATOM 0 HE ARG A 41 12.881 -4.368 -9.831 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.314 -4.381 -13.079 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.454 -5.674 -12.693 1.00 0.00 H new ATOM 0 HH21 ARG A 41 14.354 -6.022 -9.366 1.00 0.00 H new ATOM 0 HH22 ARG A 41 15.475 -6.595 -10.605 1.00 0.00 H new ATOM 638 N PHE A 42 8.182 -4.112 -14.154 1.00 0.00 N ATOM 639 CA PHE A 42 7.460 -3.230 -15.093 1.00 0.00 C ATOM 640 C PHE A 42 6.244 -2.580 -14.400 1.00 0.00 C ATOM 641 O PHE A 42 5.725 -3.140 -13.423 1.00 0.00 O ATOM 642 CB PHE A 42 7.023 -4.029 -16.350 1.00 0.00 C ATOM 643 CG PHE A 42 8.148 -4.256 -17.362 1.00 0.00 C ATOM 644 CD1 PHE A 42 9.000 -5.348 -17.264 1.00 0.00 C ATOM 645 CD2 PHE A 42 8.364 -3.352 -18.409 1.00 0.00 C ATOM 646 CE1 PHE A 42 10.014 -5.543 -18.177 1.00 0.00 C ATOM 647 CE2 PHE A 42 9.380 -3.548 -19.321 1.00 0.00 C ATOM 648 CZ PHE A 42 10.209 -4.643 -19.201 1.00 0.00 C ATOM 0 H PHE A 42 7.590 -4.830 -13.738 1.00 0.00 H new ATOM 0 HA PHE A 42 8.131 -2.432 -15.411 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.630 -4.996 -16.035 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.208 -3.498 -16.841 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.866 -6.056 -16.459 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.725 -2.487 -18.504 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.658 -6.405 -18.089 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.526 -2.845 -20.128 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.010 -4.795 -19.909 1.00 0.00 H new ATOM 658 N PRO A 43 5.776 -1.377 -14.895 1.00 0.00 N ATOM 659 CA PRO A 43 4.682 -0.612 -14.259 1.00 0.00 C ATOM 660 C PRO A 43 3.322 -1.338 -14.231 1.00 0.00 C ATOM 661 O PRO A 43 2.485 -1.022 -13.375 1.00 0.00 O ATOM 662 CB PRO A 43 4.605 0.703 -15.095 1.00 0.00 C ATOM 663 CG PRO A 43 5.198 0.337 -16.418 1.00 0.00 C ATOM 664 CD PRO A 43 6.293 -0.652 -16.101 1.00 0.00 C ATOM 0 HA PRO A 43 4.896 -0.450 -13.202 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.576 1.046 -15.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.162 1.510 -14.619 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.449 -0.102 -17.077 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.596 1.215 -16.928 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.471 -1.334 -16.933 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.238 -0.150 -15.893 1.00 0.00 H new ATOM 672 N SER A 44 3.112 -2.311 -15.134 1.00 0.00 N ATOM 673 CA SER A 44 1.801 -2.963 -15.299 1.00 0.00 C ATOM 674 C SER A 44 1.945 -4.412 -15.746 1.00 0.00 C ATOM 675 O SER A 44 3.019 -4.846 -16.199 1.00 0.00 O ATOM 676 CB SER A 44 0.939 -2.176 -16.313 1.00 0.00 C ATOM 677 OG SER A 44 1.619 -2.009 -17.550 1.00 0.00 O ATOM 0 H SER A 44 3.834 -2.664 -15.762 1.00 0.00 H new ATOM 0 HA SER A 44 1.306 -2.963 -14.328 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.001 -2.703 -16.480 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.688 -1.199 -15.899 1.00 0.00 H new ATOM 0 HG SER A 44 1.049 -1.509 -18.172 1.00 0.00 H new ATOM 683 N LEU A 45 0.828 -5.149 -15.622 1.00 0.00 N ATOM 684 CA LEU A 45 0.688 -6.520 -16.141 1.00 0.00 C ATOM 685 C LEU A 45 0.176 -6.388 -17.594 1.00 0.00 C ATOM 686 O LEU A 45 -0.926 -6.824 -17.950 1.00 0.00 O ATOM 687 CB LEU A 45 -0.266 -7.369 -15.229 1.00 0.00 C ATOM 688 CG LEU A 45 0.013 -8.913 -15.143 1.00 0.00 C ATOM 689 CD1 LEU A 45 -0.904 -9.573 -14.091 1.00 0.00 C ATOM 690 CD2 LEU A 45 -0.133 -9.627 -16.507 1.00 0.00 C ATOM 0 H LEU A 45 -0.011 -4.806 -15.154 1.00 0.00 H new ATOM 0 HA LEU A 45 1.638 -7.055 -16.134 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.221 -6.960 -14.219 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.287 -7.229 -15.584 1.00 0.00 H new ATOM 0 HG LEU A 45 1.053 -9.025 -14.836 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.696 -10.642 -14.046 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.718 -9.126 -13.114 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.947 -9.418 -14.368 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.072 -10.691 -16.385 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.148 -9.493 -16.881 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.575 -9.201 -17.218 1.00 0.00 H new ATOM 702 N LEU A 46 0.996 -5.707 -18.394 1.00 0.00 N ATOM 703 CA LEU A 46 0.740 -5.399 -19.794 1.00 0.00 C ATOM 704 C LEU A 46 2.113 -5.131 -20.396 1.00 0.00 C ATOM 705 O LEU A 46 2.508 -5.802 -21.334 1.00 0.00 O ATOM 706 CB LEU A 46 -0.223 -4.165 -19.930 1.00 0.00 C ATOM 707 CG LEU A 46 -1.018 -4.012 -21.276 1.00 0.00 C ATOM 708 CD1 LEU A 46 -2.028 -2.847 -21.188 1.00 0.00 C ATOM 709 CD2 LEU A 46 -0.098 -3.828 -22.506 1.00 0.00 C ATOM 0 H LEU A 46 1.891 -5.342 -18.068 1.00 0.00 H new ATOM 0 HA LEU A 46 0.236 -6.213 -20.315 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.946 -4.211 -19.115 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.367 -3.260 -19.783 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.557 -4.948 -21.419 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.567 -2.760 -22.132 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.736 -3.040 -20.382 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.495 -1.918 -20.988 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.707 -3.728 -23.404 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.508 -2.931 -22.377 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.555 -4.695 -22.605 1.00 0.00 H new ATOM 721 N THR A 47 2.854 -4.188 -19.779 1.00 0.00 N ATOM 722 CA THR A 47 4.266 -3.918 -20.102 1.00 0.00 C ATOM 723 C THR A 47 5.147 -5.153 -19.793 1.00 0.00 C ATOM 724 O THR A 47 6.026 -5.518 -20.588 1.00 0.00 O ATOM 725 CB THR A 47 4.780 -2.672 -19.307 1.00 0.00 C ATOM 726 OG1 THR A 47 4.422 -2.808 -17.920 1.00 0.00 O ATOM 727 CG2 THR A 47 4.208 -1.350 -19.846 1.00 0.00 C ATOM 0 H THR A 47 2.486 -3.590 -19.039 1.00 0.00 H new ATOM 0 HA THR A 47 4.336 -3.705 -21.169 1.00 0.00 H new ATOM 0 HB THR A 47 5.863 -2.636 -19.427 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.508 -2.480 -17.784 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.597 -0.519 -19.258 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.500 -1.225 -20.889 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.121 -1.368 -19.774 1.00 0.00 H new ATOM 735 N LEU A 48 4.888 -5.789 -18.628 1.00 0.00 N ATOM 736 CA LEU A 48 5.560 -7.044 -18.221 1.00 0.00 C ATOM 737 C LEU A 48 5.227 -8.166 -19.223 1.00 0.00 C ATOM 738 O LEU A 48 6.091 -8.983 -19.553 1.00 0.00 O ATOM 739 CB LEU A 48 5.142 -7.404 -16.751 1.00 0.00 C ATOM 740 CG LEU A 48 5.958 -8.519 -15.980 1.00 0.00 C ATOM 741 CD1 LEU A 48 5.555 -9.959 -16.378 1.00 0.00 C ATOM 742 CD2 LEU A 48 7.482 -8.311 -16.140 1.00 0.00 C ATOM 0 H LEU A 48 4.210 -5.448 -17.946 1.00 0.00 H new ATOM 0 HA LEU A 48 6.642 -6.917 -18.234 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.192 -6.490 -16.160 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.097 -7.714 -16.771 1.00 0.00 H new ATOM 0 HG LEU A 48 5.698 -8.406 -14.928 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.153 -10.674 -15.812 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.499 -10.115 -16.158 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.729 -10.104 -17.444 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.015 -9.093 -15.599 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.746 -8.356 -17.196 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.761 -7.337 -15.738 1.00 0.00 H new ATOM 754 N THR A 49 3.975 -8.154 -19.718 1.00 0.00 N ATOM 755 CA THR A 49 3.480 -9.129 -20.697 1.00 0.00 C ATOM 756 C THR A 49 4.214 -8.990 -22.051 1.00 0.00 C ATOM 757 O THR A 49 4.579 -9.992 -22.658 1.00 0.00 O ATOM 758 CB THR A 49 1.937 -8.978 -20.890 1.00 0.00 C ATOM 759 OG1 THR A 49 1.291 -8.973 -19.607 1.00 0.00 O ATOM 760 CG2 THR A 49 1.341 -10.102 -21.747 1.00 0.00 C ATOM 0 H THR A 49 3.277 -7.462 -19.446 1.00 0.00 H new ATOM 0 HA THR A 49 3.686 -10.126 -20.308 1.00 0.00 H new ATOM 0 HB THR A 49 1.767 -8.036 -21.412 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.323 -8.877 -19.728 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.267 -9.950 -21.850 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.805 -10.093 -22.733 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.527 -11.063 -21.267 1.00 0.00 H new ATOM 768 N GLU A 50 4.444 -7.733 -22.489 1.00 0.00 N ATOM 769 CA GLU A 50 5.204 -7.426 -23.723 1.00 0.00 C ATOM 770 C GLU A 50 6.633 -8.021 -23.653 1.00 0.00 C ATOM 771 O GLU A 50 7.118 -8.611 -24.623 1.00 0.00 O ATOM 772 CB GLU A 50 5.283 -5.896 -23.964 1.00 0.00 C ATOM 773 CG GLU A 50 3.937 -5.145 -23.967 1.00 0.00 C ATOM 774 CD GLU A 50 2.915 -5.658 -24.999 1.00 0.00 C ATOM 775 OE1 GLU A 50 3.028 -5.293 -26.191 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 1.999 -6.425 -24.633 1.00 0.00 O ATOM 0 H GLU A 50 4.109 -6.903 -21.999 1.00 0.00 H new ATOM 0 HA GLU A 50 4.672 -7.883 -24.558 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.919 -5.459 -23.194 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.776 -5.723 -24.921 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.495 -5.215 -22.973 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.126 -4.089 -24.158 1.00 0.00 H new ATOM 783 N HIS A 51 7.279 -7.872 -22.480 1.00 0.00 N ATOM 784 CA HIS A 51 8.628 -8.420 -22.222 1.00 0.00 C ATOM 785 C HIS A 51 8.593 -9.966 -22.159 1.00 0.00 C ATOM 786 O HIS A 51 9.545 -10.640 -22.565 1.00 0.00 O ATOM 787 CB HIS A 51 9.178 -7.817 -20.898 1.00 0.00 C ATOM 788 CG HIS A 51 10.483 -8.412 -20.404 1.00 0.00 C ATOM 789 ND1 HIS A 51 11.722 -8.088 -20.899 1.00 0.00 N ATOM 790 CD2 HIS A 51 10.702 -9.353 -19.448 1.00 0.00 C ATOM 791 CE1 HIS A 51 12.629 -8.833 -20.251 1.00 0.00 C ATOM 792 NE2 HIS A 51 12.062 -9.629 -19.358 1.00 0.00 N ATOM 0 H HIS A 51 6.883 -7.370 -21.686 1.00 0.00 H new ATOM 0 HA HIS A 51 9.292 -8.145 -23.042 1.00 0.00 H new ATOM 0 HB2 HIS A 51 9.317 -6.745 -21.037 1.00 0.00 H new ATOM 0 HB3 HIS A 51 8.424 -7.942 -20.121 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.934 -9.817 -18.847 1.00 0.00 H new ATOM 0 HE1 HIS A 51 13.692 -8.789 -20.435 1.00 0.00 H new ATOM 0 HE2 HIS A 51 12.522 -10.298 -18.740 1.00 0.00 H new ATOM 800 N LYS A 52 7.483 -10.498 -21.631 1.00 0.00 N ATOM 801 CA LYS A 52 7.286 -11.943 -21.409 1.00 0.00 C ATOM 802 C LYS A 52 7.111 -12.712 -22.738 1.00 0.00 C ATOM 803 O LYS A 52 7.688 -13.789 -22.915 1.00 0.00 O ATOM 804 CB LYS A 52 6.045 -12.146 -20.499 1.00 0.00 C ATOM 805 CG LYS A 52 5.725 -13.603 -20.088 1.00 0.00 C ATOM 806 CD LYS A 52 4.383 -13.690 -19.322 1.00 0.00 C ATOM 807 CE LYS A 52 4.038 -15.115 -18.869 1.00 0.00 C ATOM 808 NZ LYS A 52 2.701 -15.185 -18.215 1.00 0.00 N1+ ATOM 0 H LYS A 52 6.685 -9.933 -21.341 1.00 0.00 H new ATOM 0 HA LYS A 52 8.176 -12.344 -20.924 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.186 -11.558 -19.592 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.175 -11.736 -21.012 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.680 -14.232 -20.977 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.529 -13.992 -19.463 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.427 -13.039 -18.449 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.583 -13.314 -19.960 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.056 -15.783 -19.730 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.800 -15.469 -18.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.508 -16.165 -17.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.691 -14.567 -17.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.970 -14.872 -18.885 1.00 0.00 H new ATOM 822 N VAL A 53 6.305 -12.154 -23.663 1.00 0.00 N ATOM 823 CA VAL A 53 5.909 -12.841 -24.907 1.00 0.00 C ATOM 824 C VAL A 53 7.030 -12.811 -25.973 1.00 0.00 C ATOM 825 O VAL A 53 7.302 -13.825 -26.618 1.00 0.00 O ATOM 826 CB VAL A 53 4.562 -12.245 -25.473 1.00 0.00 C ATOM 827 CG1 VAL A 53 3.406 -12.441 -24.460 1.00 0.00 C ATOM 828 CG2 VAL A 53 4.690 -10.752 -25.869 1.00 0.00 C ATOM 0 H VAL A 53 5.912 -11.218 -23.569 1.00 0.00 H new ATOM 0 HA VAL A 53 5.740 -13.889 -24.659 1.00 0.00 H new ATOM 0 HB VAL A 53 4.333 -12.798 -26.384 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.487 -12.023 -24.871 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.266 -13.505 -24.269 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.650 -11.933 -23.527 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.734 -10.394 -26.252 1.00 0.00 H new ATOM 0 HG22 VAL A 53 4.973 -10.167 -24.994 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.453 -10.644 -26.640 1.00 0.00 H new ATOM 838 N THR A 54 7.686 -11.646 -26.125 1.00 0.00 N ATOM 839 CA THR A 54 8.805 -11.461 -27.080 1.00 0.00 C ATOM 840 C THR A 54 10.158 -11.595 -26.352 1.00 0.00 C ATOM 841 O THR A 54 11.153 -10.977 -26.748 1.00 0.00 O ATOM 842 CB THR A 54 8.681 -10.084 -27.822 1.00 0.00 C ATOM 843 OG1 THR A 54 8.681 -9.012 -26.875 1.00 0.00 O ATOM 844 CG2 THR A 54 7.405 -10.010 -28.686 1.00 0.00 C ATOM 0 H THR A 54 7.460 -10.806 -25.593 1.00 0.00 H new ATOM 0 HA THR A 54 8.754 -12.244 -27.836 1.00 0.00 H new ATOM 0 HB THR A 54 9.542 -9.992 -28.484 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.908 -9.102 -26.279 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.357 -9.041 -29.182 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.427 -10.801 -29.436 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.528 -10.136 -28.051 1.00 0.00 H new ATOM 852 N HIS A 55 10.161 -12.408 -25.275 1.00 0.00 N ATOM 853 CA HIS A 55 11.358 -12.733 -24.478 1.00 0.00 C ATOM 854 C HIS A 55 12.509 -13.304 -25.356 1.00 0.00 C ATOM 855 O HIS A 55 12.319 -14.368 -25.980 1.00 0.00 O ATOM 856 CB HIS A 55 10.981 -13.740 -23.344 1.00 0.00 C ATOM 857 CG HIS A 55 11.772 -13.552 -22.084 1.00 0.00 C ATOM 858 ND1 HIS A 55 13.054 -14.003 -21.896 1.00 0.00 N ATOM 859 CD2 HIS A 55 11.439 -12.897 -20.951 1.00 0.00 C ATOM 860 CE1 HIS A 55 13.450 -13.615 -20.684 1.00 0.00 C ATOM 861 NE2 HIS A 55 12.500 -12.930 -20.061 1.00 0.00 N ATOM 862 OXT HIS A 55 13.607 -12.712 -25.381 1.00 0.00 O ATOM 0 H HIS A 55 9.316 -12.864 -24.931 1.00 0.00 H new ATOM 0 HA HIS A 55 11.725 -11.807 -24.034 1.00 0.00 H new ATOM 0 HB2 HIS A 55 9.920 -13.636 -23.116 1.00 0.00 H new ATOM 0 HB3 HIS A 55 11.130 -14.756 -23.708 1.00 0.00 H new ATOM 0 HD2 HIS A 55 10.488 -12.419 -20.766 1.00 0.00 H new ATOM 0 HE1 HIS A 55 14.421 -13.831 -20.263 1.00 0.00 H new ATOM 0 HE2 HIS A 55 12.542 -12.517 -19.129 1.00 0.00 H new