USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 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 30 SER OG : rot 17:sc= 0.503 USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.16) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 155:sc= 2.03 (180deg=1.14) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 2.44 (180deg=2.37) USER MOD Single : A 20 GLN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 26 SER OG : rot -113:sc= 0.873 USER MOD Single : A 27 TYR OH : rot -75:sc= 1.17 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -120:sc= 0.479 USER MOD Single : A 36 THR OG1 : rot 42:sc= 0.347 USER MOD Single : A 40 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0314) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 7.080 2.914 -11.422 1.00 0.00 N ATOM 59 CA CYS A 5 7.543 2.136 -10.284 1.00 0.00 C ATOM 60 C CYS A 5 6.412 1.216 -9.824 1.00 0.00 C ATOM 61 O CYS A 5 5.486 0.965 -10.589 1.00 0.00 O ATOM 62 CB CYS A 5 8.019 3.094 -9.188 1.00 0.00 C ATOM 63 SG CYS A 5 6.726 4.030 -8.333 1.00 0.00 S ATOM 0 HA CYS A 5 8.390 1.503 -10.549 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.574 2.519 -8.447 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.719 3.802 -9.631 1.00 0.00 H new ATOM 68 N LYS A 6 6.473 0.725 -8.583 1.00 0.00 N ATOM 69 CA LYS A 6 5.411 -0.051 -7.955 1.00 0.00 C ATOM 70 C LYS A 6 4.341 0.913 -7.414 1.00 0.00 C ATOM 71 O LYS A 6 3.928 1.821 -8.135 1.00 0.00 O ATOM 72 CB LYS A 6 6.011 -0.960 -6.869 1.00 0.00 C ATOM 73 CG LYS A 6 7.192 -1.798 -7.379 1.00 0.00 C ATOM 74 CD LYS A 6 8.535 -1.224 -6.900 1.00 0.00 C ATOM 75 CE LYS A 6 9.718 -1.966 -7.531 1.00 0.00 C ATOM 76 NZ LYS A 6 9.917 -1.580 -8.939 1.00 0.00 N ATOM 0 H LYS A 6 7.282 0.862 -7.977 1.00 0.00 H new ATOM 0 HA LYS A 6 4.923 -0.706 -8.677 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.342 -0.347 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.236 -1.626 -6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.089 -2.825 -7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.175 -1.828 -8.468 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.591 -0.165 -7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.596 -1.296 -5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.624 -1.754 -6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.548 -3.041 -7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.736 -2.090 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.068 -1.821 -9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.088 -0.556 -8.997 1.00 0.00 H new ATOM 90 N GLY A 7 3.916 0.745 -6.154 1.00 0.00 N ATOM 91 CA GLY A 7 3.071 1.690 -5.438 1.00 0.00 C ATOM 92 C GLY A 7 3.888 2.351 -4.333 1.00 0.00 C ATOM 93 O GLY A 7 4.058 3.566 -4.328 1.00 0.00 O ATOM 0 H GLY A 7 4.160 -0.074 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.686 2.445 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.209 1.176 -5.012 1.00 0.00 H new ATOM 97 N ARG A 8 4.433 1.535 -3.427 1.00 0.00 N ATOM 98 CA ARG A 8 5.497 1.924 -2.519 1.00 0.00 C ATOM 99 C ARG A 8 6.794 1.858 -3.313 1.00 0.00 C ATOM 100 O ARG A 8 7.144 0.785 -3.801 1.00 0.00 O ATOM 101 CB ARG A 8 5.543 0.963 -1.324 1.00 0.00 C ATOM 102 CG ARG A 8 4.714 1.436 -0.123 1.00 0.00 C ATOM 103 CD ARG A 8 3.290 1.895 -0.448 1.00 0.00 C ATOM 104 NE ARG A 8 2.527 0.891 -1.200 1.00 0.00 N ATOM 105 CZ ARG A 8 1.193 0.907 -1.337 1.00 0.00 C ATOM 106 NH1 ARG A 8 0.442 1.821 -0.709 1.00 0.00 N ATOM 107 NH2 ARG A 8 0.596 0.000 -2.116 1.00 0.00 N ATOM 0 H ARG A 8 4.135 0.567 -3.308 1.00 0.00 H new ATOM 0 HA ARG A 8 5.337 2.928 -2.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.182 -0.015 -1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.579 0.835 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.659 0.624 0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.242 2.259 0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.766 2.123 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.334 2.819 -1.025 1.00 0.00 H new ATOM 0 HE ARG A 8 3.044 0.134 -1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.883 2.522 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.571 1.816 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.155 -0.701 -2.603 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.418 0.008 -2.223 1.00 0.00 H new ATOM 121 N CYS A 9 7.473 2.999 -3.484 1.00 0.00 N ATOM 122 CA CYS A 9 8.595 3.107 -4.407 1.00 0.00 C ATOM 123 C CYS A 9 9.765 3.861 -3.794 1.00 0.00 C ATOM 124 O CYS A 9 9.584 4.732 -2.946 1.00 0.00 O ATOM 125 CB CYS A 9 8.159 3.818 -5.688 1.00 0.00 C ATOM 126 SG CYS A 9 6.686 3.151 -6.488 1.00 0.00 S ATOM 0 H CYS A 9 7.258 3.864 -2.988 1.00 0.00 H new ATOM 0 HA CYS A 9 8.922 2.092 -4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.981 4.868 -5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.984 3.784 -6.400 1.00 0.00 H new ATOM 131 N THR A 10 10.962 3.531 -4.287 1.00 0.00 N ATOM 132 CA THR A 10 12.187 4.291 -4.095 1.00 0.00 C ATOM 133 C THR A 10 12.438 5.118 -5.358 1.00 0.00 C ATOM 134 O THR A 10 12.934 6.240 -5.281 1.00 0.00 O ATOM 135 CB THR A 10 13.338 3.312 -3.824 1.00 0.00 C ATOM 136 OG1 THR A 10 13.007 2.500 -2.716 1.00 0.00 O ATOM 137 CG2 THR A 10 14.649 4.045 -3.522 1.00 0.00 C ATOM 0 H THR A 10 11.103 2.693 -4.852 1.00 0.00 H new ATOM 0 HA THR A 10 12.109 4.967 -3.244 1.00 0.00 H new ATOM 0 HB THR A 10 13.481 2.709 -4.721 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.739 1.872 -2.540 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.438 3.317 -3.336 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.923 4.667 -4.374 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.520 4.673 -2.641 1.00 0.00 H new ATOM 145 N GLU A 11 12.086 4.550 -6.519 1.00 0.00 N ATOM 146 CA GLU A 11 12.259 5.151 -7.827 1.00 0.00 C ATOM 147 C GLU A 11 11.312 6.345 -7.946 1.00 0.00 C ATOM 148 O GLU A 11 11.754 7.472 -8.160 1.00 0.00 O ATOM 149 CB GLU A 11 12.002 4.115 -8.939 1.00 0.00 C ATOM 150 CG GLU A 11 12.498 2.694 -8.625 1.00 0.00 C ATOM 151 CD GLU A 11 11.408 1.820 -7.998 1.00 0.00 C ATOM 152 OE1 GLU A 11 11.232 1.905 -6.762 1.00 0.00 O ATOM 153 OE2 GLU A 11 10.758 1.084 -8.771 1.00 0.00 O ATOM 0 H GLU A 11 11.658 3.625 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 11 13.286 5.497 -7.944 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.931 4.075 -9.138 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.484 4.459 -9.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.853 2.225 -9.543 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.349 2.751 -7.947 1.00 0.00 H new ATOM 160 N GLY A 12 10.011 6.088 -7.762 1.00 0.00 N ATOM 161 CA GLY A 12 8.999 7.111 -7.580 1.00 0.00 C ATOM 162 C GLY A 12 8.975 7.564 -6.122 1.00 0.00 C ATOM 163 O GLY A 12 9.917 7.312 -5.371 1.00 0.00 O ATOM 0 H GLY A 12 9.635 5.140 -7.737 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.207 7.960 -8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.021 6.723 -7.866 1.00 0.00 H new ATOM 167 N PHE A 13 7.890 8.230 -5.715 1.00 0.00 N ATOM 168 CA PHE A 13 7.753 8.745 -4.359 1.00 0.00 C ATOM 169 C PHE A 13 7.539 7.598 -3.364 1.00 0.00 C ATOM 170 O PHE A 13 7.159 6.497 -3.758 1.00 0.00 O ATOM 171 CB PHE A 13 6.615 9.774 -4.322 1.00 0.00 C ATOM 172 CG PHE A 13 6.350 10.380 -2.958 1.00 0.00 C ATOM 173 CD1 PHE A 13 7.347 11.136 -2.318 1.00 0.00 C ATOM 174 CD2 PHE A 13 5.142 10.112 -2.290 1.00 0.00 C ATOM 175 CE1 PHE A 13 7.155 11.584 -1.000 1.00 0.00 C ATOM 176 CE2 PHE A 13 4.947 10.565 -0.976 1.00 0.00 C ATOM 177 CZ PHE A 13 5.958 11.293 -0.327 1.00 0.00 C ATOM 0 H PHE A 13 7.089 8.424 -6.316 1.00 0.00 H new ATOM 0 HA PHE A 13 8.672 9.248 -4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.847 10.577 -5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.701 9.297 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.262 11.373 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.362 9.556 -2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.928 12.152 -0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.020 10.354 -0.464 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.814 11.629 0.689 1.00 0.00 H new ATOM 187 N ASN A 14 7.794 7.868 -2.076 1.00 0.00 N ATOM 188 CA ASN A 14 7.668 6.927 -0.969 1.00 0.00 C ATOM 189 C ASN A 14 6.414 6.066 -1.100 1.00 0.00 C ATOM 190 O ASN A 14 6.513 4.842 -1.145 1.00 0.00 O ATOM 191 CB ASN A 14 7.664 7.701 0.353 1.00 0.00 C ATOM 192 CG ASN A 14 7.410 6.777 1.539 1.00 0.00 C ATOM 193 OD1 ASN A 14 6.351 6.835 2.160 1.00 0.00 O ATOM 194 ND2 ASN A 14 8.378 5.915 1.854 1.00 0.00 N ATOM 0 H ASN A 14 8.107 8.790 -1.771 1.00 0.00 H new ATOM 0 HA ASN A 14 8.521 6.249 -0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.621 8.207 0.483 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.896 8.474 0.321 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.254 5.272 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.243 5.899 1.313 1.00 0.00 H new ATOM 201 N VAL A 15 5.252 6.722 -1.188 1.00 0.00 N ATOM 202 CA VAL A 15 3.980 6.116 -1.537 1.00 0.00 C ATOM 203 C VAL A 15 3.505 6.774 -2.833 1.00 0.00 C ATOM 204 O VAL A 15 2.639 7.647 -2.839 1.00 0.00 O ATOM 205 CB VAL A 15 3.003 6.180 -0.349 1.00 0.00 C ATOM 206 CG1 VAL A 15 2.829 7.581 0.254 1.00 0.00 C ATOM 207 CG2 VAL A 15 1.640 5.583 -0.719 1.00 0.00 C ATOM 0 H VAL A 15 5.178 7.724 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 15 4.063 5.047 -1.735 1.00 0.00 H new ATOM 0 HB VAL A 15 3.465 5.574 0.431 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.125 7.535 1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.791 7.944 0.614 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.447 8.260 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.972 5.642 0.140 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.212 6.142 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.766 4.540 -1.009 1.00 0.00 H new ATOM 217 N ASP A 16 4.119 6.353 -3.942 1.00 0.00 N ATOM 218 CA ASP A 16 3.840 6.848 -5.279 1.00 0.00 C ATOM 219 C ASP A 16 2.383 6.589 -5.654 1.00 0.00 C ATOM 220 O ASP A 16 1.724 7.470 -6.203 1.00 0.00 O ATOM 221 CB ASP A 16 4.789 6.171 -6.272 1.00 0.00 C ATOM 222 CG ASP A 16 4.798 6.877 -7.619 1.00 0.00 C ATOM 223 OD1 ASP A 16 5.493 7.913 -7.703 1.00 0.00 O ATOM 224 OD2 ASP A 16 4.133 6.355 -8.540 1.00 0.00 O ATOM 0 H ASP A 16 4.845 5.636 -3.926 1.00 0.00 H new ATOM 0 HA ASP A 16 4.001 7.926 -5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.798 6.161 -5.861 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.490 5.132 -6.409 1.00 0.00 H new ATOM 229 N LYS A 17 1.889 5.382 -5.346 1.00 0.00 N ATOM 230 CA LYS A 17 0.511 4.982 -5.589 1.00 0.00 C ATOM 231 C LYS A 17 -0.005 4.228 -4.366 1.00 0.00 C ATOM 232 O LYS A 17 0.773 3.608 -3.641 1.00 0.00 O ATOM 233 CB LYS A 17 0.401 4.106 -6.848 1.00 0.00 C ATOM 234 CG LYS A 17 1.316 4.579 -7.987 1.00 0.00 C ATOM 235 CD LYS A 17 1.154 3.683 -9.217 1.00 0.00 C ATOM 236 CE LYS A 17 2.071 4.122 -10.365 1.00 0.00 C ATOM 237 NZ LYS A 17 3.499 4.023 -10.011 1.00 0.00 N ATOM 0 H LYS A 17 2.452 4.649 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.095 5.872 -5.758 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.651 3.077 -6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.632 4.106 -7.195 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.077 5.610 -8.248 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.354 4.566 -7.656 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.378 2.651 -8.947 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.117 3.707 -9.551 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.873 3.505 -11.241 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.838 5.151 -10.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.064 3.910 -10.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.794 4.888 -9.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.647 3.201 -9.391 1.00 0.00 H new ATOM 251 N LYS A 18 -1.326 4.269 -4.156 1.00 0.00 N ATOM 252 CA LYS A 18 -1.983 3.565 -3.065 1.00 0.00 C ATOM 253 C LYS A 18 -1.927 2.048 -3.271 1.00 0.00 C ATOM 254 O LYS A 18 -1.960 1.299 -2.297 1.00 0.00 O ATOM 255 CB LYS A 18 -3.421 4.077 -2.888 1.00 0.00 C ATOM 256 CG LYS A 18 -4.348 3.753 -4.070 1.00 0.00 C ATOM 257 CD LYS A 18 -5.656 4.560 -4.016 1.00 0.00 C ATOM 258 CE LYS A 18 -6.472 4.381 -2.729 1.00 0.00 C ATOM 259 NZ LYS A 18 -6.866 2.981 -2.512 1.00 0.00 N ATOM 0 H LYS A 18 -1.968 4.798 -4.747 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.445 3.773 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.841 3.644 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.396 5.157 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.830 3.965 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.579 2.688 -4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.419 5.617 -4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.277 4.275 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.886 4.728 -1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.365 5.005 -2.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.485 2.920 -1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.375 2.630 -3.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.017 2.402 -2.355 1.00 0.00 H new ATOM 273 N CYS A 19 -1.822 1.599 -4.527 1.00 0.00 N ATOM 274 CA CYS A 19 -1.720 0.194 -4.880 1.00 0.00 C ATOM 275 C CYS A 19 -1.323 0.066 -6.347 1.00 0.00 C ATOM 276 O CYS A 19 -1.905 0.731 -7.202 1.00 0.00 O ATOM 277 CB CYS A 19 -3.064 -0.501 -4.647 1.00 0.00 C ATOM 278 SG CYS A 19 -3.275 -2.044 -5.571 1.00 0.00 S ATOM 0 H CYS A 19 -1.806 2.220 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.962 -0.279 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.172 -0.711 -3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.866 0.185 -4.919 1.00 0.00 H new ATOM 283 N GLN A 20 -0.378 -0.838 -6.626 1.00 0.00 N ATOM 284 CA GLN A 20 -0.120 -1.367 -7.954 1.00 0.00 C ATOM 285 C GLN A 20 0.510 -2.753 -7.791 1.00 0.00 C ATOM 286 O GLN A 20 1.693 -2.944 -8.063 1.00 0.00 O ATOM 287 CB GLN A 20 0.744 -0.382 -8.752 1.00 0.00 C ATOM 288 CG GLN A 20 0.834 -0.786 -10.228 1.00 0.00 C ATOM 289 CD GLN A 20 1.456 0.321 -11.071 1.00 0.00 C ATOM 290 OE1 GLN A 20 0.834 0.821 -12.004 1.00 0.00 O ATOM 291 NE2 GLN A 20 2.688 0.710 -10.743 1.00 0.00 N ATOM 0 H GLN A 20 0.239 -1.226 -5.913 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.038 -1.483 -8.530 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.323 0.620 -8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.745 -0.343 -8.322 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.428 -1.695 -10.322 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.162 -1.016 -10.605 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.171 0.269 -9.960 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.148 1.449 -11.275 1.00 0.00 H new ATOM 300 N CYS A 21 -0.304 -3.704 -7.313 1.00 0.00 N ATOM 301 CA CYS A 21 0.085 -5.062 -6.942 1.00 0.00 C ATOM 302 C CYS A 21 1.370 -5.073 -6.107 1.00 0.00 C ATOM 303 O CYS A 21 2.372 -5.674 -6.491 1.00 0.00 O ATOM 304 CB CYS A 21 0.168 -5.972 -8.174 1.00 0.00 C ATOM 305 SG CYS A 21 0.497 -7.710 -7.764 1.00 0.00 S ATOM 0 H CYS A 21 -1.299 -3.534 -7.169 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.696 -5.473 -6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.769 -5.908 -8.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.955 -5.607 -8.834 1.00 0.00 H new ATOM 310 N ASP A 22 1.333 -4.383 -4.963 1.00 0.00 N ATOM 311 CA ASP A 22 2.488 -4.199 -4.093 1.00 0.00 C ATOM 312 C ASP A 22 2.104 -4.031 -2.620 1.00 0.00 C ATOM 313 O ASP A 22 2.987 -4.000 -1.765 1.00 0.00 O ATOM 314 CB ASP A 22 3.274 -2.971 -4.557 1.00 0.00 C ATOM 315 CG ASP A 22 2.572 -1.684 -4.138 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.419 -1.484 -4.575 1.00 0.00 O ATOM 317 OD2 ASP A 22 3.174 -0.938 -3.339 1.00 0.00 O ATOM 0 H ASP A 22 0.487 -3.932 -4.615 1.00 0.00 H new ATOM 0 HA ASP A 22 3.096 -5.101 -4.164 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.278 -2.996 -4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 22 3.384 -2.993 -5.641 1.00 0.00 H new ATOM 322 N GLU A 23 0.807 -3.883 -2.322 1.00 0.00 N ATOM 323 CA GLU A 23 0.315 -3.557 -0.996 1.00 0.00 C ATOM 324 C GLU A 23 0.327 -4.815 -0.129 1.00 0.00 C ATOM 325 O GLU A 23 -0.713 -5.437 0.077 1.00 0.00 O ATOM 326 CB GLU A 23 -1.090 -2.946 -1.122 1.00 0.00 C ATOM 327 CG GLU A 23 -1.631 -2.337 0.178 1.00 0.00 C ATOM 328 CD GLU A 23 -0.917 -1.043 0.558 1.00 0.00 C ATOM 329 OE1 GLU A 23 0.217 -1.140 1.074 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.524 0.027 0.336 1.00 0.00 O ATOM 0 H GLU A 23 0.065 -3.990 -3.014 1.00 0.00 H new ATOM 0 HA GLU A 23 0.957 -2.821 -0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.070 -2.174 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.780 -3.718 -1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.697 -2.141 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.522 -3.059 0.987 1.00 0.00 H new ATOM 337 N LEU A 24 1.513 -5.184 0.372 1.00 0.00 N ATOM 338 CA LEU A 24 1.725 -6.325 1.254 1.00 0.00 C ATOM 339 C LEU A 24 1.159 -6.002 2.638 1.00 0.00 C ATOM 340 O LEU A 24 1.895 -5.718 3.581 1.00 0.00 O ATOM 341 CB LEU A 24 3.219 -6.675 1.307 1.00 0.00 C ATOM 342 CG LEU A 24 3.786 -7.144 -0.045 1.00 0.00 C ATOM 343 CD1 LEU A 24 5.312 -7.236 0.058 1.00 0.00 C ATOM 344 CD2 LEU A 24 3.232 -8.513 -0.463 1.00 0.00 C ATOM 0 H LEU A 24 2.374 -4.677 0.165 1.00 0.00 H new ATOM 0 HA LEU A 24 1.201 -7.201 0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.777 -5.801 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.375 -7.458 2.049 1.00 0.00 H new ATOM 0 HG LEU A 24 3.487 -6.418 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.722 -7.568 -0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.720 -6.256 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.582 -7.950 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.661 -8.801 -1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.494 -9.257 0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.147 -8.454 -0.553 1.00 0.00 H new ATOM 356 N CYS A 25 -0.172 -6.042 2.720 1.00 0.00 N ATOM 357 CA CYS A 25 -1.002 -5.610 3.833 1.00 0.00 C ATOM 358 C CYS A 25 -2.462 -5.811 3.427 1.00 0.00 C ATOM 359 O CYS A 25 -3.261 -6.315 4.212 1.00 0.00 O ATOM 360 CB CYS A 25 -0.745 -4.136 4.169 1.00 0.00 C ATOM 361 SG CYS A 25 -1.950 -3.435 5.325 1.00 0.00 S ATOM 0 H CYS A 25 -0.734 -6.405 1.950 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.765 -6.194 4.723 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.254 -4.038 4.594 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.757 -3.554 3.247 1.00 0.00 H new ATOM 366 N SER A 26 -2.789 -5.427 2.185 1.00 0.00 N ATOM 367 CA SER A 26 -4.089 -5.619 1.568 1.00 0.00 C ATOM 368 C SER A 26 -3.896 -6.088 0.133 1.00 0.00 C ATOM 369 O SER A 26 -4.367 -5.456 -0.810 1.00 0.00 O ATOM 370 CB SER A 26 -4.889 -4.323 1.658 1.00 0.00 C ATOM 371 OG SER A 26 -5.194 -4.078 3.013 1.00 0.00 O ATOM 0 H SER A 26 -2.125 -4.958 1.569 1.00 0.00 H new ATOM 0 HA SER A 26 -4.657 -6.388 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.315 -3.494 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.805 -4.402 1.072 1.00 0.00 H new ATOM 0 HG SER A 26 -6.160 -4.164 3.151 1.00 0.00 H new ATOM 377 N TYR A 27 -3.178 -7.206 -0.014 1.00 0.00 N ATOM 378 CA TYR A 27 -2.715 -7.699 -1.296 1.00 0.00 C ATOM 379 C TYR A 27 -3.810 -8.517 -1.975 1.00 0.00 C ATOM 380 O TYR A 27 -4.174 -8.242 -3.119 1.00 0.00 O ATOM 381 CB TYR A 27 -1.442 -8.525 -1.085 1.00 0.00 C ATOM 382 CG TYR A 27 -0.659 -8.770 -2.357 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.305 -7.837 -2.780 1.00 0.00 C ATOM 384 CD2 TYR A 27 -0.861 -9.949 -3.093 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.119 -8.123 -3.888 1.00 0.00 C ATOM 386 CE2 TYR A 27 -0.047 -10.235 -4.201 1.00 0.00 C ATOM 387 CZ TYR A 27 0.966 -9.338 -4.577 1.00 0.00 C ATOM 388 OH TYR A 27 1.803 -9.653 -5.607 1.00 0.00 O ATOM 0 H TYR A 27 -2.903 -7.796 0.771 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.480 -6.862 -1.953 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.801 -8.012 -0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.711 -9.485 -0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.419 -6.901 -2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.643 -10.636 -2.807 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.863 -7.409 -4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.200 -11.144 -4.764 1.00 0.00 H new ATOM 0 HH TYR A 27 1.564 -9.124 -6.397 1.00 0.00 H new ATOM 398 N TYR A 28 -4.307 -9.533 -1.262 1.00 0.00 N ATOM 399 CA TYR A 28 -5.212 -10.534 -1.798 1.00 0.00 C ATOM 400 C TYR A 28 -6.651 -10.038 -1.752 1.00 0.00 C ATOM 401 O TYR A 28 -7.069 -9.437 -0.764 1.00 0.00 O ATOM 402 CB TYR A 28 -5.074 -11.825 -0.989 1.00 0.00 C ATOM 403 CG TYR A 28 -3.672 -12.399 -0.994 1.00 0.00 C ATOM 404 CD1 TYR A 28 -3.146 -12.959 -2.171 1.00 0.00 C ATOM 405 CD2 TYR A 28 -2.873 -12.325 0.160 1.00 0.00 C ATOM 406 CE1 TYR A 28 -1.827 -13.441 -2.194 1.00 0.00 C ATOM 407 CE2 TYR A 28 -1.552 -12.798 0.136 1.00 0.00 C ATOM 408 CZ TYR A 28 -1.026 -13.352 -1.042 1.00 0.00 C ATOM 409 OH TYR A 28 0.261 -13.802 -1.074 1.00 0.00 O ATOM 0 H TYR A 28 -4.082 -9.678 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.952 -10.726 -2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.375 -11.632 0.041 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.763 -12.569 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.757 -13.019 -3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.277 -11.903 1.068 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.428 -13.880 -3.097 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.940 -12.736 1.024 1.00 0.00 H new ATOM 0 HH TYR A 28 0.677 -13.667 -0.197 1.00 0.00 H new ATOM 419 N GLN A 29 -7.403 -10.305 -2.827 1.00 0.00 N ATOM 420 CA GLN A 29 -8.811 -9.958 -2.964 1.00 0.00 C ATOM 421 C GLN A 29 -9.041 -8.459 -2.739 1.00 0.00 C ATOM 422 O GLN A 29 -10.092 -8.057 -2.245 1.00 0.00 O ATOM 423 CB GLN A 29 -9.665 -10.840 -2.043 1.00 0.00 C ATOM 424 CG GLN A 29 -9.533 -12.315 -2.442 1.00 0.00 C ATOM 425 CD GLN A 29 -10.320 -13.228 -1.509 1.00 0.00 C ATOM 426 OE1 GLN A 29 -9.743 -14.116 -0.886 1.00 0.00 O ATOM 427 NE2 GLN A 29 -11.635 -13.023 -1.417 1.00 0.00 N ATOM 0 H GLN A 29 -7.031 -10.783 -3.647 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.128 -10.159 -3.988 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.351 -10.707 -1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.709 -10.533 -2.101 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.887 -12.448 -3.464 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.482 -12.602 -2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.073 -12.274 -1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.202 -13.616 -0.811 1.00 0.00 H new ATOM 436 N SER A 30 -8.041 -7.645 -3.102 1.00 0.00 N ATOM 437 CA SER A 30 -8.021 -6.212 -2.890 1.00 0.00 C ATOM 438 C SER A 30 -7.043 -5.596 -3.887 1.00 0.00 C ATOM 439 O SER A 30 -7.438 -5.342 -5.024 1.00 0.00 O ATOM 440 CB SER A 30 -7.662 -5.899 -1.432 1.00 0.00 C ATOM 441 OG SER A 30 -8.762 -6.163 -0.594 1.00 0.00 O ATOM 0 H SER A 30 -7.200 -7.989 -3.566 1.00 0.00 H new ATOM 0 HA SER A 30 -9.005 -5.776 -3.063 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.807 -6.501 -1.123 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.367 -4.854 -1.339 1.00 0.00 H new ATOM 0 HG SER A 30 -9.405 -6.732 -1.067 1.00 0.00 H new ATOM 447 N CYS A 31 -5.790 -5.346 -3.477 1.00 0.00 N ATOM 448 CA CYS A 31 -4.856 -4.564 -4.272 1.00 0.00 C ATOM 449 C CYS A 31 -4.505 -5.257 -5.581 1.00 0.00 C ATOM 450 O CYS A 31 -4.851 -4.769 -6.655 1.00 0.00 O ATOM 451 CB CYS A 31 -3.591 -4.217 -3.481 1.00 0.00 C ATOM 452 SG CYS A 31 -2.281 -3.446 -4.468 1.00 0.00 S ATOM 0 H CYS A 31 -5.407 -5.680 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.361 -3.630 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.859 -3.544 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.200 -5.127 -3.027 1.00 0.00 H new ATOM 457 N CYS A 32 -3.776 -6.371 -5.495 1.00 0.00 N ATOM 458 CA CYS A 32 -3.256 -7.017 -6.685 1.00 0.00 C ATOM 459 C CYS A 32 -4.384 -7.680 -7.468 1.00 0.00 C ATOM 460 O CYS A 32 -4.415 -7.611 -8.694 1.00 0.00 O ATOM 461 CB CYS A 32 -2.182 -8.037 -6.315 1.00 0.00 C ATOM 462 SG CYS A 32 -1.322 -8.654 -7.786 1.00 0.00 S ATOM 0 H CYS A 32 -3.538 -6.836 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.800 -6.257 -7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.462 -7.580 -5.636 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.638 -8.871 -5.782 1.00 0.00 H new ATOM 467 N THR A 33 -5.298 -8.332 -6.744 1.00 0.00 N ATOM 468 CA THR A 33 -6.349 -9.141 -7.326 1.00 0.00 C ATOM 469 C THR A 33 -7.337 -8.299 -8.134 1.00 0.00 C ATOM 470 O THR A 33 -7.642 -8.664 -9.268 1.00 0.00 O ATOM 471 CB THR A 33 -7.050 -9.917 -6.205 1.00 0.00 C ATOM 472 OG1 THR A 33 -6.079 -10.545 -5.391 1.00 0.00 O ATOM 473 CG2 THR A 33 -7.995 -10.985 -6.763 1.00 0.00 C ATOM 0 H THR A 33 -5.321 -8.306 -5.725 1.00 0.00 H new ATOM 0 HA THR A 33 -5.908 -9.845 -8.032 1.00 0.00 H new ATOM 0 HB THR A 33 -7.639 -9.207 -5.624 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.219 -11.515 -5.404 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.473 -11.514 -5.939 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.757 -10.510 -7.380 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.428 -11.693 -7.368 1.00 0.00 H new ATOM 481 N ASP A 34 -7.865 -7.214 -7.546 1.00 0.00 N ATOM 482 CA ASP A 34 -9.079 -6.571 -8.040 1.00 0.00 C ATOM 483 C ASP A 34 -8.865 -5.107 -8.424 1.00 0.00 C ATOM 484 O ASP A 34 -8.904 -4.781 -9.610 1.00 0.00 O ATOM 485 CB ASP A 34 -10.197 -6.717 -7.001 1.00 0.00 C ATOM 486 CG ASP A 34 -10.556 -8.176 -6.750 1.00 0.00 C ATOM 487 OD1 ASP A 34 -11.143 -8.788 -7.668 1.00 0.00 O ATOM 488 OD2 ASP A 34 -10.233 -8.655 -5.643 1.00 0.00 O ATOM 0 H ASP A 34 -7.462 -6.766 -6.723 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.370 -7.078 -8.960 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.885 -6.254 -6.065 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.082 -6.180 -7.342 1.00 0.00 H new ATOM 493 N TYR A 35 -8.708 -4.221 -7.433 1.00 0.00 N ATOM 494 CA TYR A 35 -8.773 -2.773 -7.613 1.00 0.00 C ATOM 495 C TYR A 35 -7.615 -2.094 -6.891 1.00 0.00 C ATOM 496 O TYR A 35 -6.886 -2.739 -6.144 1.00 0.00 O ATOM 497 CB TYR A 35 -10.124 -2.253 -7.101 1.00 0.00 C ATOM 498 CG TYR A 35 -10.401 -2.541 -5.636 1.00 0.00 C ATOM 499 CD1 TYR A 35 -10.011 -1.628 -4.639 1.00 0.00 C ATOM 500 CD2 TYR A 35 -11.078 -3.717 -5.270 1.00 0.00 C ATOM 501 CE1 TYR A 35 -10.265 -1.910 -3.287 1.00 0.00 C ATOM 502 CE2 TYR A 35 -11.295 -4.019 -3.918 1.00 0.00 C ATOM 503 CZ TYR A 35 -10.892 -3.113 -2.924 1.00 0.00 C ATOM 504 OH TYR A 35 -11.123 -3.397 -1.610 1.00 0.00 O ATOM 0 H TYR A 35 -8.529 -4.499 -6.468 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.687 -2.537 -8.674 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -10.167 -1.175 -7.260 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -10.919 -2.696 -7.701 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.515 -0.709 -4.914 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -11.433 -4.392 -6.035 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -9.978 -1.201 -2.525 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -11.772 -4.948 -3.641 1.00 0.00 H new ATOM 0 HH TYR A 35 -11.566 -4.268 -1.537 1.00 0.00 H new ATOM 514 N THR A 36 -7.453 -0.784 -7.099 1.00 0.00 N ATOM 515 CA THR A 36 -6.421 -0.003 -6.440 1.00 0.00 C ATOM 516 C THR A 36 -6.793 0.199 -4.970 1.00 0.00 C ATOM 517 O THR A 36 -7.397 1.211 -4.617 1.00 0.00 O ATOM 518 CB THR A 36 -6.228 1.331 -7.171 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.471 1.988 -7.315 1.00 0.00 O ATOM 520 CG2 THR A 36 -5.605 1.119 -8.553 1.00 0.00 C ATOM 0 H THR A 36 -8.039 -0.241 -7.732 1.00 0.00 H new ATOM 0 HA THR A 36 -5.471 -0.536 -6.475 1.00 0.00 H new ATOM 0 HB THR A 36 -5.553 1.945 -6.575 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.984 1.902 -6.485 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.480 2.082 -9.048 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.633 0.638 -8.444 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.258 0.485 -9.153 1.00 0.00 H new ATOM 528 N ALA A 37 -6.443 -0.776 -4.125 1.00 0.00 N ATOM 529 CA ALA A 37 -6.795 -0.808 -2.712 1.00 0.00 C ATOM 530 C ALA A 37 -5.760 -0.058 -1.872 1.00 0.00 C ATOM 531 O ALA A 37 -5.021 0.776 -2.391 1.00 0.00 O ATOM 532 CB ALA A 37 -6.958 -2.265 -2.271 1.00 0.00 C ATOM 0 H ALA A 37 -5.893 -1.583 -4.418 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.744 -0.295 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.222 -2.298 -1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.747 -2.736 -2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.021 -2.800 -2.428 1.00 0.00 H new ATOM 538 N GLU A 38 -5.739 -0.321 -0.562 1.00 0.00 N ATOM 539 CA GLU A 38 -4.964 0.417 0.420 1.00 0.00 C ATOM 540 C GLU A 38 -4.758 -0.462 1.648 1.00 0.00 C ATOM 541 O GLU A 38 -5.595 -1.322 1.930 1.00 0.00 O ATOM 542 CB GLU A 38 -5.671 1.731 0.795 1.00 0.00 C ATOM 543 CG GLU A 38 -7.081 1.563 1.391 1.00 0.00 C ATOM 544 CD GLU A 38 -8.093 1.009 0.392 1.00 0.00 C ATOM 545 OE1 GLU A 38 -8.424 1.763 -0.550 1.00 0.00 O ATOM 546 OE2 GLU A 38 -8.486 -0.166 0.564 1.00 0.00 O ATOM 0 H GLU A 38 -6.282 -1.080 -0.150 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.994 0.678 -0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.051 2.268 1.513 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.741 2.356 -0.096 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.028 0.897 2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.432 2.528 1.756 1.00 0.00 H new ATOM 553 N CYS A 39 -3.651 -0.239 2.368 1.00 0.00 N ATOM 554 CA CYS A 39 -3.293 -1.010 3.548 1.00 0.00 C ATOM 555 C CYS A 39 -4.326 -0.815 4.654 1.00 0.00 C ATOM 556 O CYS A 39 -4.342 0.203 5.342 1.00 0.00 O ATOM 557 CB CYS A 39 -1.890 -0.642 4.038 1.00 0.00 C ATOM 558 SG CYS A 39 -1.355 -1.486 5.555 1.00 0.00 S ATOM 0 H CYS A 39 -2.977 0.491 2.139 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.285 -2.065 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.176 -0.865 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.852 0.434 4.207 1.00 0.00 H new ATOM 563 N LYS A 40 -5.188 -1.821 4.803 1.00 0.00 N ATOM 564 CA LYS A 40 -6.262 -1.901 5.768 1.00 0.00 C ATOM 565 C LYS A 40 -6.565 -3.395 5.888 1.00 0.00 C ATOM 566 O LYS A 40 -7.336 -3.906 5.079 1.00 0.00 O ATOM 567 CB LYS A 40 -7.460 -1.099 5.239 1.00 0.00 C ATOM 568 CG LYS A 40 -8.666 -1.161 6.182 1.00 0.00 C ATOM 569 CD LYS A 40 -9.855 -0.437 5.541 1.00 0.00 C ATOM 570 CE LYS A 40 -11.069 -0.383 6.475 1.00 0.00 C ATOM 571 NZ LYS A 40 -11.579 -1.725 6.808 1.00 0.00 N ATOM 0 H LYS A 40 -5.144 -2.650 4.210 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.016 -1.483 6.744 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.165 -0.059 5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.747 -1.483 4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.927 -2.199 6.388 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.418 -0.699 7.138 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.559 0.577 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.132 -0.944 4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.795 0.137 7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.862 0.198 6.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.458 -1.636 7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.770 -2.251 5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.869 -2.236 7.371 1.00 0.00 H new ATOM 585 N PRO A 41 -5.924 -4.118 6.820 1.00 0.00 N ATOM 586 CA PRO A 41 -5.918 -5.573 6.838 1.00 0.00 C ATOM 587 C PRO A 41 -7.256 -6.105 7.353 1.00 0.00 C ATOM 588 O PRO A 41 -7.398 -6.445 8.527 1.00 0.00 O ATOM 589 CB PRO A 41 -4.728 -5.956 7.722 1.00 0.00 C ATOM 590 CG PRO A 41 -4.629 -4.789 8.700 1.00 0.00 C ATOM 591 CD PRO A 41 -5.027 -3.593 7.837 1.00 0.00 C ATOM 0 HA PRO A 41 -5.806 -6.014 5.848 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.898 -6.901 8.239 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.814 -6.071 7.139 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.299 -4.915 9.550 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.621 -4.681 9.101 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.520 -2.826 8.435 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.151 -3.129 7.384 1.00 0.00 H new