USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 378 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 17 LYS NZ :NH3+ 148:sc= 0.921 (180deg=-0.73) USER MOD Set 1.2: A 21 SER OG : rot -90:sc= -1.71! USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0.019 USER MOD Set 2.2: A 12 LYS NZ :NH3+ -174:sc= -0.77 (180deg=-1.12) USER MOD Single : A 1 ASP N :NH3+ -120:sc= -0.607 (180deg=-3.59!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 78:sc= 0.476 USER MOD Single : A 18 SER OG : rot 92:sc= 1.38 USER MOD Single : A 22 SER OG : rot 94:sc= 1.29 USER MOD Single : B 1 ARG N :NH3+ -113:sc= 0.0927 (180deg=0) USER MOD Single : B 5 TYR OH : rot -176:sc= -1.08 USER MOD Single : B 21 THR OG1 : rot -80:sc= 0.919 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 1.642 -9.565 6.646 1.00 0.00 N ATOM 2 CA ARG B 1 2.947 -10.259 6.506 1.00 0.00 C ATOM 3 C ARG B 1 4.025 -9.253 6.135 1.00 0.00 C ATOM 4 O ARG B 1 3.708 -8.188 5.607 1.00 0.00 O ATOM 5 CB ARG B 1 2.837 -11.348 5.425 1.00 0.00 C ATOM 6 CG ARG B 1 2.741 -10.809 4.002 1.00 0.00 C ATOM 7 CD ARG B 1 2.687 -11.934 2.977 1.00 0.00 C ATOM 8 NE ARG B 1 2.703 -11.430 1.601 1.00 0.00 N ATOM 9 CZ ARG B 1 2.525 -12.194 0.518 1.00 0.00 C ATOM 10 NH1 ARG B 1 2.314 -13.500 0.650 1.00 0.00 N ATOM 11 NH2 ARG B 1 2.560 -11.653 -0.692 1.00 0.00 N ATOM 0 H1 ARG B 1 1.338 -9.594 7.640 1.00 0.00 H new ATOM 0 H2 ARG B 1 1.741 -8.575 6.343 1.00 0.00 H new ATOM 0 H3 ARG B 1 0.931 -10.039 6.053 1.00 0.00 H new ATOM 0 HA ARG B 1 3.215 -10.727 7.453 1.00 0.00 H new ATOM 0 HB2 ARG B 1 3.705 -12.003 5.496 1.00 0.00 H new ATOM 0 HB3 ARG B 1 1.959 -11.960 5.630 1.00 0.00 H new ATOM 0 HG2 ARG B 1 1.851 -10.187 3.907 1.00 0.00 H new ATOM 0 HG3 ARG B 1 3.600 -10.170 3.796 1.00 0.00 H new ATOM 0 HD2 ARG B 1 3.535 -12.602 3.128 1.00 0.00 H new ATOM 0 HD3 ARG B 1 1.785 -12.525 3.135 1.00 0.00 H new ATOM 0 HE ARG B 1 2.860 -10.432 1.460 1.00 0.00 H new ATOM 0 HH11 ARG B 1 2.288 -13.921 1.579 1.00 0.00 H new ATOM 0 HH12 ARG B 1 2.178 -14.081 -0.177 1.00 0.00 H new ATOM 0 HH21 ARG B 1 2.723 -10.652 -0.798 1.00 0.00 H new ATOM 0 HH22 ARG B 1 2.424 -12.238 -1.516 1.00 0.00 H new ATOM 27 N ALA B 2 5.282 -9.587 6.410 1.00 0.00 N ATOM 28 CA ALA B 2 6.408 -8.705 6.097 1.00 0.00 C ATOM 29 C ALA B 2 6.729 -8.729 4.601 1.00 0.00 C ATOM 30 O ALA B 2 7.866 -8.957 4.203 1.00 0.00 O ATOM 31 CB ALA B 2 7.628 -9.104 6.915 1.00 0.00 C ATOM 0 H ALA B 2 5.550 -10.467 6.851 1.00 0.00 H new ATOM 0 HA ALA B 2 6.127 -7.685 6.359 1.00 0.00 H new ATOM 0 HB1 ALA B 2 8.460 -8.442 6.675 1.00 0.00 H new ATOM 0 HB2 ALA B 2 7.396 -9.024 7.977 1.00 0.00 H new ATOM 0 HB3 ALA B 2 7.903 -10.132 6.680 1.00 0.00 H new ATOM 37 N ALA B 3 5.706 -8.491 3.791 1.00 0.00 N ATOM 38 CA ALA B 3 5.835 -8.479 2.340 1.00 0.00 C ATOM 39 C ALA B 3 4.539 -7.979 1.716 1.00 0.00 C ATOM 40 O ALA B 3 3.661 -8.774 1.365 1.00 0.00 O ATOM 41 CB ALA B 3 6.173 -9.869 1.811 1.00 0.00 C ATOM 0 H ALA B 3 4.761 -8.300 4.123 1.00 0.00 H new ATOM 0 HA ALA B 3 6.650 -7.808 2.068 1.00 0.00 H new ATOM 0 HB1 ALA B 3 6.264 -9.833 0.725 1.00 0.00 H new ATOM 0 HB2 ALA B 3 7.116 -10.203 2.243 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.381 -10.565 2.086 1.00 0.00 H new ATOM 47 N PRO B 4 4.391 -6.651 1.586 1.00 0.00 N ATOM 48 CA PRO B 4 3.187 -6.031 1.015 1.00 0.00 C ATOM 49 C PRO B 4 3.139 -6.130 -0.509 1.00 0.00 C ATOM 50 O PRO B 4 2.724 -5.199 -1.198 1.00 0.00 O ATOM 51 CB PRO B 4 3.317 -4.575 1.456 1.00 0.00 C ATOM 52 CG PRO B 4 4.784 -4.340 1.546 1.00 0.00 C ATOM 53 CD PRO B 4 5.386 -5.641 2.000 1.00 0.00 C ATOM 0 HA PRO B 4 2.272 -6.520 1.350 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.851 -3.900 0.738 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.829 -4.406 2.416 1.00 0.00 H new ATOM 0 HG2 PRO B 4 5.191 -4.038 0.581 1.00 0.00 H new ATOM 0 HG3 PRO B 4 5.008 -3.539 2.251 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.355 -5.818 1.533 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.545 -5.654 3.078 1.00 0.00 H new ATOM 61 N TYR B 5 3.566 -7.266 -1.030 1.00 0.00 N ATOM 62 CA TYR B 5 3.578 -7.503 -2.460 1.00 0.00 C ATOM 63 C TYR B 5 2.604 -8.617 -2.808 1.00 0.00 C ATOM 64 O TYR B 5 2.967 -9.791 -2.804 1.00 0.00 O ATOM 65 CB TYR B 5 4.991 -7.870 -2.932 1.00 0.00 C ATOM 66 CG TYR B 5 5.920 -6.684 -3.121 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.720 -5.491 -2.435 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.993 -6.758 -4.000 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.561 -4.411 -2.616 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.838 -5.681 -4.187 1.00 0.00 C ATOM 71 CZ TYR B 5 7.617 -4.511 -3.493 1.00 0.00 C ATOM 72 OH TYR B 5 8.450 -3.434 -3.686 1.00 0.00 O ATOM 0 H TYR B 5 3.913 -8.048 -0.474 1.00 0.00 H new ATOM 0 HA TYR B 5 3.271 -6.589 -2.969 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.436 -8.552 -2.208 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.916 -8.411 -3.875 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.891 -5.408 -1.748 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.170 -7.673 -4.546 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.391 -3.493 -2.073 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.668 -5.756 -4.874 1.00 0.00 H new ATOM 0 HH TYR B 5 9.106 -3.648 -4.382 1.00 0.00 H new ATOM 82 N GLY B 6 1.365 -8.244 -3.090 1.00 0.00 N ATOM 83 CA GLY B 6 0.357 -9.230 -3.424 1.00 0.00 C ATOM 84 C GLY B 6 -0.216 -9.901 -2.194 1.00 0.00 C ATOM 85 O GLY B 6 -0.066 -11.108 -2.011 1.00 0.00 O ATOM 0 H GLY B 6 1.039 -7.277 -3.094 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.447 -8.750 -3.982 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.793 -9.985 -4.078 1.00 0.00 H new ATOM 89 N VAL B 7 -0.867 -9.117 -1.348 1.00 0.00 N ATOM 90 CA VAL B 7 -1.462 -9.640 -0.127 1.00 0.00 C ATOM 91 C VAL B 7 -2.469 -8.636 0.425 1.00 0.00 C ATOM 92 O VAL B 7 -2.757 -7.630 -0.216 1.00 0.00 O ATOM 93 CB VAL B 7 -0.376 -9.964 0.935 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.179 -8.700 1.579 1.00 0.00 C ATOM 95 CG2 VAL B 7 -0.881 -10.948 1.986 1.00 0.00 C ATOM 0 H VAL B 7 -0.997 -8.115 -1.485 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.977 -10.571 -0.365 1.00 0.00 H new ATOM 0 HB VAL B 7 0.445 -10.449 0.407 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.936 -8.969 2.316 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.628 -8.068 0.813 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -0.629 -8.157 2.070 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -0.090 -11.146 2.709 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -1.743 -10.521 2.500 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -1.172 -11.880 1.502 1.00 0.00 H new ATOM 105 N ARG B 8 -2.989 -8.913 1.603 1.00 0.00 N ATOM 106 CA ARG B 8 -3.954 -8.042 2.244 1.00 0.00 C ATOM 107 C ARG B 8 -3.244 -6.942 3.016 1.00 0.00 C ATOM 108 O ARG B 8 -2.322 -7.199 3.794 1.00 0.00 O ATOM 109 CB ARG B 8 -4.855 -8.837 3.190 1.00 0.00 C ATOM 110 CG ARG B 8 -5.527 -10.029 2.530 1.00 0.00 C ATOM 111 CD ARG B 8 -6.431 -10.778 3.495 1.00 0.00 C ATOM 112 NE ARG B 8 -7.528 -9.947 3.989 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.498 -10.385 4.791 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.527 -11.659 5.173 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.441 -9.549 5.204 1.00 0.00 N ATOM 0 H ARG B 8 -2.756 -9.746 2.143 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.571 -7.591 1.467 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.262 -9.187 4.035 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.622 -8.174 3.591 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.112 -9.688 1.675 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.766 -10.708 2.145 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.840 -11.657 2.997 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.841 -11.135 4.339 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.552 -8.969 3.701 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.805 -12.304 4.852 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.271 -11.991 5.787 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.423 -8.573 4.908 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.184 -9.882 5.818 1.00 0.00 H new ATOM 129 N LEU B 9 -3.692 -5.729 2.788 1.00 0.00 N ATOM 130 CA LEU B 9 -3.142 -4.540 3.439 1.00 0.00 C ATOM 131 C LEU B 9 -4.262 -3.750 4.106 1.00 0.00 C ATOM 132 O LEU B 9 -5.162 -3.250 3.435 1.00 0.00 O ATOM 133 CB LEU B 9 -2.416 -3.653 2.415 1.00 0.00 C ATOM 134 CG LEU B 9 -1.018 -4.115 1.979 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.214 -4.624 3.166 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.104 -5.175 0.893 1.00 0.00 C ATOM 0 H LEU B 9 -4.455 -5.527 2.142 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.425 -4.857 4.196 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.042 -3.575 1.526 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.329 -2.650 2.833 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.499 -3.250 1.565 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.771 -4.944 2.828 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.104 -3.826 3.900 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.733 -5.467 3.622 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.099 -5.483 0.604 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.654 -6.038 1.269 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.621 -4.766 0.025 1.00 0.00 H new ATOM 148 N CYS B 10 -4.215 -3.651 5.424 1.00 0.00 N ATOM 149 CA CYS B 10 -5.242 -2.934 6.166 1.00 0.00 C ATOM 150 C CYS B 10 -4.702 -1.657 6.796 1.00 0.00 C ATOM 151 O CYS B 10 -3.795 -1.705 7.620 1.00 0.00 O ATOM 152 CB CYS B 10 -5.821 -3.827 7.263 1.00 0.00 C ATOM 153 SG CYS B 10 -6.641 -5.335 6.651 1.00 0.00 S ATOM 0 H CYS B 10 -3.479 -4.057 6.002 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.022 -2.661 5.455 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.018 -4.115 7.942 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.539 -3.248 7.845 1.00 0.00 H new ATOM 158 N GLY B 11 -5.300 -0.529 6.419 1.00 0.00 N ATOM 159 CA GLY B 11 -4.927 0.772 6.961 1.00 0.00 C ATOM 160 C GLY B 11 -3.431 1.033 7.031 1.00 0.00 C ATOM 161 O GLY B 11 -2.802 1.384 6.037 1.00 0.00 O ATOM 0 H GLY B 11 -6.053 -0.493 5.732 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.388 1.549 6.351 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.344 0.864 7.964 1.00 0.00 H new ATOM 165 N ARG B 12 -2.878 0.871 8.226 1.00 0.00 N ATOM 166 CA ARG B 12 -1.459 1.095 8.485 1.00 0.00 C ATOM 167 C ARG B 12 -0.576 0.275 7.541 1.00 0.00 C ATOM 168 O ARG B 12 0.436 0.778 7.034 1.00 0.00 O ATOM 169 CB ARG B 12 -1.161 0.754 9.955 1.00 0.00 C ATOM 170 CG ARG B 12 0.247 1.099 10.432 1.00 0.00 C ATOM 171 CD ARG B 12 1.254 0.009 10.086 1.00 0.00 C ATOM 172 NE ARG B 12 0.831 -1.309 10.562 1.00 0.00 N ATOM 173 CZ ARG B 12 0.830 -1.703 11.835 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.254 -0.886 12.797 1.00 0.00 N ATOM 175 NH2 ARG B 12 0.411 -2.923 12.138 1.00 0.00 N ATOM 0 H ARG B 12 -3.404 0.578 9.050 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.227 2.144 8.299 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.879 1.279 10.585 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.326 -0.313 10.104 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.562 2.039 9.980 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.236 1.252 11.511 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.393 -0.025 9.005 1.00 0.00 H new ATOM 0 HD3 ARG B 12 2.221 0.258 10.524 1.00 0.00 H new ATOM 0 HE ARG B 12 0.511 -1.980 9.863 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.583 0.050 12.562 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.249 -1.197 13.769 1.00 0.00 H new ATOM 0 HH21 ARG B 12 0.093 -3.551 11.400 1.00 0.00 H new ATOM 0 HH22 ARG B 12 0.406 -3.234 13.109 1.00 0.00 H new ATOM 189 N GLU B 13 -0.961 -0.973 7.295 1.00 0.00 N ATOM 190 CA GLU B 13 -0.207 -1.844 6.413 1.00 0.00 C ATOM 191 C GLU B 13 -0.333 -1.344 4.994 1.00 0.00 C ATOM 192 O GLU B 13 0.609 -1.399 4.217 1.00 0.00 O ATOM 193 CB GLU B 13 -0.713 -3.289 6.507 1.00 0.00 C ATOM 194 CG GLU B 13 -0.043 -4.132 7.587 1.00 0.00 C ATOM 195 CD GLU B 13 -0.421 -3.737 9.005 1.00 0.00 C ATOM 196 OE1 GLU B 13 -1.221 -2.801 9.184 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.100 -4.358 9.951 1.00 0.00 O ATOM 0 H GLU B 13 -1.795 -1.401 7.698 1.00 0.00 H new ATOM 0 HA GLU B 13 0.840 -1.832 6.717 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.787 -3.272 6.693 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.565 -3.775 5.542 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.305 -5.179 7.431 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.038 -4.054 7.475 1.00 0.00 H new ATOM 204 N PHE B 14 -1.513 -0.837 4.692 1.00 0.00 N ATOM 205 CA PHE B 14 -1.819 -0.297 3.385 1.00 0.00 C ATOM 206 C PHE B 14 -0.926 0.890 3.063 1.00 0.00 C ATOM 207 O PHE B 14 -0.235 0.901 2.048 1.00 0.00 O ATOM 208 CB PHE B 14 -3.281 0.131 3.370 1.00 0.00 C ATOM 209 CG PHE B 14 -3.708 0.804 2.099 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.631 0.143 0.886 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.183 2.106 2.122 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.022 0.766 -0.282 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.574 2.734 0.958 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.492 2.063 -0.244 1.00 0.00 C ATOM 0 H PHE B 14 -2.289 -0.789 5.352 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.641 -1.061 2.629 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.907 -0.746 3.532 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.459 0.809 4.205 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.261 -0.871 0.853 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.248 2.634 3.062 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.960 0.240 -1.223 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.943 3.748 0.988 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.796 2.553 -1.157 1.00 0.00 H new ATOM 224 N ILE B 15 -0.956 1.887 3.931 1.00 0.00 N ATOM 225 CA ILE B 15 -0.162 3.093 3.743 1.00 0.00 C ATOM 226 C ILE B 15 1.324 2.775 3.652 1.00 0.00 C ATOM 227 O ILE B 15 2.008 3.243 2.736 1.00 0.00 O ATOM 228 CB ILE B 15 -0.407 4.108 4.881 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.896 4.456 4.966 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.424 5.367 4.666 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.249 5.352 6.134 1.00 0.00 C ATOM 0 H ILE B 15 -1.524 1.886 4.778 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.480 3.537 2.800 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.100 3.654 5.823 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.198 4.946 4.040 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.471 3.533 5.041 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.237 6.069 5.478 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.482 5.106 4.648 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.148 5.828 3.717 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.320 5.554 6.127 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.979 4.857 7.067 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.702 6.291 6.050 1.00 0.00 H new ATOM 243 N ARG B 16 1.829 1.968 4.579 1.00 0.00 N ATOM 244 CA ARG B 16 3.237 1.611 4.545 1.00 0.00 C ATOM 245 C ARG B 16 3.554 0.813 3.289 1.00 0.00 C ATOM 246 O ARG B 16 4.630 0.954 2.719 1.00 0.00 O ATOM 247 CB ARG B 16 3.659 0.851 5.798 1.00 0.00 C ATOM 248 CG ARG B 16 3.704 1.724 7.051 1.00 0.00 C ATOM 249 CD ARG B 16 4.171 3.150 6.749 1.00 0.00 C ATOM 250 NE ARG B 16 5.557 3.218 6.271 1.00 0.00 N ATOM 251 CZ ARG B 16 6.135 4.339 5.809 1.00 0.00 C ATOM 252 NH1 ARG B 16 5.446 5.475 5.749 1.00 0.00 N ATOM 253 NH2 ARG B 16 7.399 4.326 5.406 1.00 0.00 N ATOM 0 H ARG B 16 1.296 1.558 5.346 1.00 0.00 H new ATOM 0 HA ARG B 16 3.813 2.536 4.522 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.966 0.026 5.964 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.643 0.413 5.634 1.00 0.00 H new ATOM 0 HG2 ARG B 16 2.713 1.757 7.504 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.374 1.272 7.782 1.00 0.00 H new ATOM 0 HD2 ARG B 16 3.513 3.589 5.999 1.00 0.00 H new ATOM 0 HD3 ARG B 16 4.075 3.755 7.651 1.00 0.00 H new ATOM 0 HE ARG B 16 6.114 2.364 6.291 1.00 0.00 H new ATOM 0 HH11 ARG B 16 4.473 5.498 6.055 1.00 0.00 H new ATOM 0 HH12 ARG B 16 5.890 6.323 5.397 1.00 0.00 H new ATOM 0 HH21 ARG B 16 7.938 3.461 5.446 1.00 0.00 H new ATOM 0 HH22 ARG B 16 7.832 5.181 5.056 1.00 0.00 H new ATOM 267 N ALA B 17 2.598 0.002 2.853 1.00 0.00 N ATOM 268 CA ALA B 17 2.757 -0.794 1.641 1.00 0.00 C ATOM 269 C ALA B 17 2.919 0.114 0.437 1.00 0.00 C ATOM 270 O ALA B 17 3.740 -0.148 -0.435 1.00 0.00 O ATOM 271 CB ALA B 17 1.569 -1.718 1.432 1.00 0.00 C ATOM 0 H ALA B 17 1.701 -0.122 3.322 1.00 0.00 H new ATOM 0 HA ALA B 17 3.652 -1.406 1.756 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.715 -2.299 0.521 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.479 -2.394 2.283 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.659 -1.125 1.342 1.00 0.00 H new ATOM 277 N VAL B 18 2.145 1.193 0.409 1.00 0.00 N ATOM 278 CA VAL B 18 2.219 2.162 -0.679 1.00 0.00 C ATOM 279 C VAL B 18 3.621 2.714 -0.733 1.00 0.00 C ATOM 280 O VAL B 18 4.270 2.738 -1.779 1.00 0.00 O ATOM 281 CB VAL B 18 1.241 3.336 -0.469 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.300 4.313 -1.635 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.178 2.832 -0.268 1.00 0.00 C ATOM 0 H VAL B 18 1.458 1.419 1.128 1.00 0.00 H new ATOM 0 HA VAL B 18 1.951 1.655 -1.606 1.00 0.00 H new ATOM 0 HB VAL B 18 1.547 3.865 0.434 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.600 5.131 -1.460 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.310 4.713 -1.724 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.032 3.796 -2.557 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.848 3.679 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.492 2.268 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.214 2.186 0.609 1.00 0.00 H new ATOM 293 N ILE B 19 4.086 3.127 0.425 1.00 0.00 N ATOM 294 CA ILE B 19 5.419 3.662 0.552 1.00 0.00 C ATOM 295 C ILE B 19 6.442 2.645 0.083 1.00 0.00 C ATOM 296 O ILE B 19 7.282 2.938 -0.761 1.00 0.00 O ATOM 297 CB ILE B 19 5.738 4.019 2.014 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.605 4.835 2.642 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.056 4.766 2.092 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.180 6.024 1.817 1.00 0.00 C ATOM 0 H ILE B 19 3.555 3.101 1.296 1.00 0.00 H new ATOM 0 HA ILE B 19 5.466 4.561 -0.062 1.00 0.00 H new ATOM 0 HB ILE B 19 5.830 3.094 2.584 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.744 4.185 2.795 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.922 5.182 3.626 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.273 5.014 3.131 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.854 4.139 1.695 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.990 5.683 1.506 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.374 6.552 2.327 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.027 6.697 1.685 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.831 5.684 0.842 1.00 0.00 H new ATOM 312 N PHE B 20 6.347 1.457 0.661 1.00 0.00 N ATOM 313 CA PHE B 20 7.250 0.344 0.375 1.00 0.00 C ATOM 314 C PHE B 20 7.287 -0.048 -1.097 1.00 0.00 C ATOM 315 O PHE B 20 8.360 -0.273 -1.653 1.00 0.00 O ATOM 316 CB PHE B 20 6.851 -0.864 1.222 1.00 0.00 C ATOM 317 CG PHE B 20 7.576 -0.947 2.535 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.059 0.196 3.156 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.772 -2.172 3.149 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.722 0.115 4.365 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.435 -2.259 4.355 1.00 0.00 C ATOM 322 CZ PHE B 20 8.912 -1.115 4.965 1.00 0.00 C ATOM 0 H PHE B 20 5.631 1.232 1.352 1.00 0.00 H new ATOM 0 HA PHE B 20 8.255 0.680 0.629 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.778 -0.825 1.411 1.00 0.00 H new ATOM 0 HB3 PHE B 20 7.042 -1.774 0.653 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.915 1.159 2.689 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.401 -3.070 2.678 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.091 1.012 4.841 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.581 -3.221 4.823 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.432 -1.182 5.909 1.00 0.00 H new ATOM 332 N THR B 21 6.127 -0.145 -1.717 1.00 0.00 N ATOM 333 CA THR B 21 6.050 -0.531 -3.114 1.00 0.00 C ATOM 334 C THR B 21 6.703 0.512 -4.016 1.00 0.00 C ATOM 335 O THR B 21 7.380 0.176 -4.990 1.00 0.00 O ATOM 336 CB THR B 21 4.591 -0.744 -3.558 1.00 0.00 C ATOM 337 OG1 THR B 21 3.783 0.360 -3.154 1.00 0.00 O ATOM 338 CG2 THR B 21 4.019 -2.031 -2.987 1.00 0.00 C ATOM 0 H THR B 21 5.225 0.038 -1.277 1.00 0.00 H new ATOM 0 HA THR B 21 6.591 -1.472 -3.210 1.00 0.00 H new ATOM 0 HB THR B 21 4.586 -0.819 -4.645 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.553 0.267 -2.206 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.988 -2.150 -3.320 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.612 -2.878 -3.333 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.046 -1.990 -1.898 1.00 0.00 H new ATOM 346 N CYS B 22 6.470 1.771 -3.696 1.00 0.00 N ATOM 347 CA CYS B 22 7.004 2.880 -4.475 1.00 0.00 C ATOM 348 C CYS B 22 8.491 3.131 -4.202 1.00 0.00 C ATOM 349 O CYS B 22 9.172 3.754 -5.015 1.00 0.00 O ATOM 350 CB CYS B 22 6.181 4.129 -4.195 1.00 0.00 C ATOM 351 SG CYS B 22 4.412 3.894 -4.543 1.00 0.00 S ATOM 0 H CYS B 22 5.909 2.056 -2.894 1.00 0.00 H new ATOM 0 HA CYS B 22 6.930 2.617 -5.530 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.307 4.416 -3.151 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.560 4.953 -4.800 1.00 0.00 H new ATOM 356 N GLY B 23 8.997 2.655 -3.067 1.00 0.00 N ATOM 357 CA GLY B 23 10.404 2.862 -2.750 1.00 0.00 C ATOM 358 C GLY B 23 10.751 2.499 -1.319 1.00 0.00 C ATOM 359 O GLY B 23 11.871 2.090 -1.023 1.00 0.00 O ATOM 0 H GLY B 23 8.467 2.135 -2.367 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.015 2.266 -3.428 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.660 3.907 -2.926 1.00 0.00 H new ATOM 363 N GLY B 24 9.788 2.660 -0.431 1.00 0.00 N ATOM 364 CA GLY B 24 9.987 2.356 0.972 1.00 0.00 C ATOM 365 C GLY B 24 10.618 3.501 1.729 1.00 0.00 C ATOM 366 O GLY B 24 10.068 3.972 2.719 1.00 0.00 O ATOM 0 H GLY B 24 8.855 3.002 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.027 2.109 1.426 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.619 1.473 1.063 1.00 0.00 H new ATOM 370 N SER B 25 11.766 3.958 1.263 1.00 0.00 N ATOM 371 CA SER B 25 12.457 5.064 1.905 1.00 0.00 C ATOM 372 C SER B 25 12.136 6.376 1.192 1.00 0.00 C ATOM 373 O SER B 25 13.021 7.179 0.896 1.00 0.00 O ATOM 374 CB SER B 25 13.961 4.803 1.916 1.00 0.00 C ATOM 375 OG SER B 25 14.238 3.485 2.362 1.00 0.00 O ATOM 0 H SER B 25 12.240 3.581 0.442 1.00 0.00 H new ATOM 0 HA SER B 25 12.114 5.147 2.936 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.367 4.946 0.915 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.456 5.524 2.567 1.00 0.00 H new ATOM 0 HG SER B 25 15.207 3.336 2.361 1.00 0.00 H new ATOM 381 N ARG B 26 10.857 6.582 0.921 1.00 0.00 N ATOM 382 CA ARG B 26 10.402 7.788 0.248 1.00 0.00 C ATOM 383 C ARG B 26 9.616 8.662 1.207 1.00 0.00 C ATOM 384 O ARG B 26 9.698 9.890 1.168 1.00 0.00 O ATOM 385 CB ARG B 26 9.548 7.423 -0.969 1.00 0.00 C ATOM 386 CG ARG B 26 9.125 8.615 -1.829 1.00 0.00 C ATOM 387 CD ARG B 26 10.314 9.425 -2.331 1.00 0.00 C ATOM 388 NE ARG B 26 10.881 10.281 -1.287 1.00 0.00 N ATOM 389 CZ ARG B 26 11.980 11.018 -1.429 1.00 0.00 C ATOM 390 NH1 ARG B 26 12.647 11.011 -2.580 1.00 0.00 N ATOM 391 NH2 ARG B 26 12.412 11.761 -0.416 1.00 0.00 N ATOM 0 H ARG B 26 10.113 5.926 1.158 1.00 0.00 H new ATOM 0 HA ARG B 26 11.272 8.349 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.105 6.722 -1.591 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.653 6.903 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.548 8.257 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.468 9.262 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.083 8.747 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.002 10.041 -3.174 1.00 0.00 H new ATOM 0 HE ARG B 26 10.400 10.315 -0.388 1.00 0.00 H new ATOM 0 HH11 ARG B 26 12.316 10.439 -3.357 1.00 0.00 H new ATOM 0 HH12 ARG B 26 13.489 11.577 -2.685 1.00 0.00 H new ATOM 0 HH21 ARG B 26 11.902 11.765 0.467 1.00 0.00 H new ATOM 0 HH22 ARG B 26 13.254 12.327 -0.521 1.00 0.00 H new ATOM 405 N TRP B 27 8.857 7.993 2.045 1.00 0.00 N ATOM 406 CA TRP B 27 8.008 8.626 3.044 1.00 0.00 C ATOM 407 C TRP B 27 7.490 7.565 4.015 1.00 0.00 C ATOM 408 O TRP B 27 8.228 6.586 4.258 1.00 0.00 O ATOM 409 CB TRP B 27 6.828 9.398 2.398 1.00 0.00 C ATOM 410 CG TRP B 27 6.327 8.869 1.069 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.559 7.641 0.511 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.484 9.567 0.140 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.933 7.544 -0.708 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.262 8.708 -0.955 1.00 0.00 C ATOM 415 CE3 TRP B 27 4.899 10.836 0.127 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.481 9.078 -2.047 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.122 11.199 -0.958 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.919 10.324 -2.030 1.00 0.00 C ATOM 419 OXT TRP B 27 6.355 7.696 4.516 1.00 0.00 O ATOM 0 H TRP B 27 8.807 6.974 2.056 1.00 0.00 H new ATOM 0 HA TRP B 27 8.607 9.358 3.586 1.00 0.00 H new ATOM 0 HB2 TRP B 27 5.995 9.401 3.101 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.132 10.436 2.260 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.150 6.859 0.965 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.964 6.735 -1.328 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.051 11.520 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.325 8.405 -2.877 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.663 12.177 -0.978 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.306 10.639 -2.861 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -12.449 7.505 -0.519 1.00 0.00 N ATOM 432 CA ASP A 1 -11.602 8.284 -1.455 1.00 0.00 C ATOM 433 C ASP A 1 -10.755 7.348 -2.301 1.00 0.00 C ATOM 434 O ASP A 1 -11.111 6.185 -2.470 1.00 0.00 O ATOM 435 CB ASP A 1 -10.724 9.209 -0.624 1.00 0.00 C ATOM 436 CG ASP A 1 -9.891 8.453 0.378 1.00 0.00 C ATOM 437 OD1 ASP A 1 -8.827 7.942 0.002 1.00 0.00 O ATOM 438 OD2 ASP A 1 -10.348 8.317 1.521 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.451 7.709 -0.706 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.271 6.489 -0.653 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.219 7.770 0.460 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.220 8.869 -2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.069 9.776 -1.285 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.352 9.931 -0.102 1.00 0.00 H new ATOM 445 N VAL A 2 -9.644 7.854 -2.819 1.00 0.00 N ATOM 446 CA VAL A 2 -8.749 7.053 -3.643 1.00 0.00 C ATOM 447 C VAL A 2 -8.044 5.993 -2.800 1.00 0.00 C ATOM 448 O VAL A 2 -8.039 4.810 -3.145 1.00 0.00 O ATOM 449 CB VAL A 2 -7.693 7.935 -4.344 1.00 0.00 C ATOM 450 CG1 VAL A 2 -6.839 7.110 -5.297 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.361 9.085 -5.085 1.00 0.00 C ATOM 0 H VAL A 2 -9.340 8.818 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.358 6.564 -4.404 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.039 8.351 -3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.103 7.755 -5.778 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.326 6.326 -4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.476 6.657 -6.057 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.600 9.695 -5.572 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.043 8.687 -5.836 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.919 9.698 -4.378 1.00 0.00 H new ATOM 461 N LEU A 3 -7.476 6.420 -1.680 1.00 0.00 N ATOM 462 CA LEU A 3 -6.789 5.509 -0.780 1.00 0.00 C ATOM 463 C LEU A 3 -7.786 4.635 -0.052 1.00 0.00 C ATOM 464 O LEU A 3 -7.645 3.427 -0.062 1.00 0.00 O ATOM 465 CB LEU A 3 -5.914 6.257 0.232 1.00 0.00 C ATOM 466 CG LEU A 3 -4.549 6.713 -0.288 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.712 7.747 -1.385 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.706 7.267 0.851 1.00 0.00 C ATOM 0 H LEU A 3 -7.479 7.393 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.136 4.884 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.461 7.132 0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.757 5.612 1.097 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.035 5.849 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.730 8.058 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.277 7.315 -2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.246 8.612 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.738 7.587 0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.217 8.118 1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.558 6.493 1.604 1.00 0.00 H new ATOM 480 N ALA A 4 -8.797 5.241 0.563 1.00 0.00 N ATOM 481 CA ALA A 4 -9.814 4.473 1.277 1.00 0.00 C ATOM 482 C ALA A 4 -10.457 3.467 0.335 1.00 0.00 C ATOM 483 O ALA A 4 -10.757 2.339 0.724 1.00 0.00 O ATOM 484 CB ALA A 4 -10.868 5.381 1.883 1.00 0.00 C ATOM 0 H ALA A 4 -8.934 6.252 0.582 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.328 3.940 2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.610 4.778 2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.396 6.068 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.356 5.950 1.092 1.00 0.00 H new ATOM 490 N GLY A 5 -10.641 3.884 -0.914 1.00 0.00 N ATOM 491 CA GLY A 5 -11.219 3.006 -1.913 1.00 0.00 C ATOM 492 C GLY A 5 -10.358 1.779 -2.149 1.00 0.00 C ATOM 493 O GLY A 5 -10.853 0.650 -2.119 1.00 0.00 O ATOM 0 H GLY A 5 -10.399 4.816 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.214 2.696 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.341 3.551 -2.849 1.00 0.00 H new ATOM 497 N LEU A 6 -9.060 1.993 -2.361 1.00 0.00 N ATOM 498 CA LEU A 6 -8.137 0.887 -2.579 1.00 0.00 C ATOM 499 C LEU A 6 -7.934 0.122 -1.275 1.00 0.00 C ATOM 500 O LEU A 6 -7.880 -1.104 -1.262 1.00 0.00 O ATOM 501 CB LEU A 6 -6.796 1.402 -3.115 1.00 0.00 C ATOM 502 CG LEU A 6 -5.792 0.315 -3.515 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.369 -0.573 -4.609 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.484 0.941 -3.974 1.00 0.00 C ATOM 0 H LEU A 6 -8.629 2.917 -2.386 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.562 0.213 -3.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.988 2.034 -3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.338 2.035 -2.355 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.592 -0.304 -2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.641 -1.338 -4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.280 -1.050 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.600 0.033 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.783 0.155 -4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.671 1.584 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.060 1.533 -3.163 1.00 0.00 H new ATOM 516 N SER A 7 -7.842 0.873 -0.185 1.00 0.00 N ATOM 517 CA SER A 7 -7.661 0.328 1.153 1.00 0.00 C ATOM 518 C SER A 7 -8.760 -0.683 1.469 1.00 0.00 C ATOM 519 O SER A 7 -8.494 -1.756 2.021 1.00 0.00 O ATOM 520 CB SER A 7 -7.668 1.478 2.174 1.00 0.00 C ATOM 521 OG SER A 7 -7.460 1.013 3.497 1.00 0.00 O ATOM 0 H SER A 7 -7.892 1.892 -0.206 1.00 0.00 H new ATOM 0 HA SER A 7 -6.704 -0.190 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.891 2.197 1.916 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.621 2.005 2.120 1.00 0.00 H new ATOM 0 HG SER A 7 -7.470 1.773 4.116 1.00 0.00 H new ATOM 527 N SER A 8 -9.991 -0.342 1.097 1.00 0.00 N ATOM 528 CA SER A 8 -11.128 -1.218 1.321 1.00 0.00 C ATOM 529 C SER A 8 -10.899 -2.565 0.648 1.00 0.00 C ATOM 530 O SER A 8 -11.155 -3.611 1.235 1.00 0.00 O ATOM 531 CB SER A 8 -12.415 -0.576 0.787 1.00 0.00 C ATOM 532 OG SER A 8 -13.542 -1.414 1.003 1.00 0.00 O ATOM 0 H SER A 8 -10.223 0.539 0.638 1.00 0.00 H new ATOM 0 HA SER A 8 -11.235 -1.374 2.394 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.575 0.384 1.277 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.308 -0.376 -0.279 1.00 0.00 H new ATOM 0 HG SER A 8 -14.346 -0.977 0.653 1.00 0.00 H new ATOM 538 N SER A 9 -10.408 -2.536 -0.581 1.00 0.00 N ATOM 539 CA SER A 9 -10.138 -3.755 -1.328 1.00 0.00 C ATOM 540 C SER A 9 -8.882 -4.447 -0.808 1.00 0.00 C ATOM 541 O SER A 9 -8.855 -5.664 -0.693 1.00 0.00 O ATOM 542 CB SER A 9 -10.007 -3.432 -2.814 1.00 0.00 C ATOM 543 OG SER A 9 -11.162 -2.749 -3.273 1.00 0.00 O ATOM 0 H SER A 9 -10.187 -1.677 -1.085 1.00 0.00 H new ATOM 0 HA SER A 9 -10.973 -4.442 -1.190 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.122 -2.818 -2.983 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.870 -4.352 -3.382 1.00 0.00 H new ATOM 0 HG SER A 9 -11.065 -2.546 -4.227 1.00 0.00 H new ATOM 549 N CYS A 10 -7.855 -3.666 -0.490 1.00 0.00 N ATOM 550 CA CYS A 10 -6.600 -4.210 0.023 1.00 0.00 C ATOM 551 C CYS A 10 -6.810 -4.973 1.326 1.00 0.00 C ATOM 552 O CYS A 10 -6.237 -6.041 1.530 1.00 0.00 O ATOM 553 CB CYS A 10 -5.575 -3.097 0.246 1.00 0.00 C ATOM 554 SG CYS A 10 -4.817 -2.451 -1.278 1.00 0.00 S ATOM 0 H CYS A 10 -7.866 -2.650 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.222 -4.904 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.059 -2.275 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.786 -3.472 0.898 1.00 0.00 H new ATOM 559 N CYS A 11 -7.610 -4.419 2.217 1.00 0.00 N ATOM 560 CA CYS A 11 -7.860 -5.060 3.496 1.00 0.00 C ATOM 561 C CYS A 11 -8.873 -6.193 3.348 1.00 0.00 C ATOM 562 O CYS A 11 -8.741 -7.244 3.973 1.00 0.00 O ATOM 563 CB CYS A 11 -8.346 -4.036 4.523 1.00 0.00 C ATOM 564 SG CYS A 11 -8.517 -4.703 6.207 1.00 0.00 S ATOM 0 H CYS A 11 -8.096 -3.532 2.081 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.922 -5.488 3.851 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.649 -3.198 4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.309 -3.641 4.200 1.00 0.00 H new ATOM 569 N LYS A 12 -9.888 -5.963 2.526 1.00 0.00 N ATOM 570 CA LYS A 12 -10.939 -6.948 2.294 1.00 0.00 C ATOM 571 C LYS A 12 -10.420 -8.161 1.540 1.00 0.00 C ATOM 572 O LYS A 12 -10.644 -9.299 1.947 1.00 0.00 O ATOM 573 CB LYS A 12 -12.067 -6.302 1.495 1.00 0.00 C ATOM 574 CG LYS A 12 -13.339 -7.122 1.396 1.00 0.00 C ATOM 575 CD LYS A 12 -14.548 -6.260 1.032 1.00 0.00 C ATOM 576 CE LYS A 12 -14.365 -5.505 -0.283 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.608 -4.228 -0.118 1.00 0.00 N ATOM 0 H LYS A 12 -10.007 -5.095 2.004 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.303 -7.286 3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.308 -5.341 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.706 -6.097 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.210 -7.902 0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.523 -7.622 2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.432 -6.894 0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.732 -5.545 1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.840 -6.144 -0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.344 -5.289 -0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.601 -3.709 -1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.064 -3.646 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.630 -4.438 0.167 1.00 0.00 H new ATOM 591 N TRP A 13 -9.745 -7.907 0.434 1.00 0.00 N ATOM 592 CA TRP A 13 -9.217 -8.974 -0.392 1.00 0.00 C ATOM 593 C TRP A 13 -7.693 -8.934 -0.441 1.00 0.00 C ATOM 594 O TRP A 13 -7.021 -9.917 -0.136 1.00 0.00 O ATOM 595 CB TRP A 13 -9.775 -8.851 -1.813 1.00 0.00 C ATOM 596 CG TRP A 13 -11.271 -8.927 -1.889 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.077 -9.866 -1.314 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.137 -8.030 -2.592 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.393 -9.605 -1.614 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.455 -8.486 -2.401 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.926 -6.887 -3.366 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.556 -7.836 -2.955 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.018 -6.242 -3.916 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.319 -6.718 -3.708 1.00 0.00 C ATOM 0 H TRP A 13 -9.550 -6.968 0.087 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.522 -9.924 0.047 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.447 -7.903 -2.240 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.349 -9.643 -2.429 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.732 -10.693 -0.711 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.193 -10.155 -1.301 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.926 -6.513 -3.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.560 -8.201 -2.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.866 -5.357 -4.516 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.152 -6.192 -4.151 1.00 0.00 H new ATOM 615 N GLY A 14 -7.164 -7.787 -0.833 1.00 0.00 N ATOM 616 CA GLY A 14 -5.735 -7.605 -0.935 1.00 0.00 C ATOM 617 C GLY A 14 -5.373 -6.788 -2.157 1.00 0.00 C ATOM 618 O GLY A 14 -6.257 -6.273 -2.843 1.00 0.00 O ATOM 0 H GLY A 14 -7.712 -6.965 -1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.364 -7.108 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.245 -8.577 -0.986 1.00 0.00 H new ATOM 622 N CYS A 15 -4.083 -6.666 -2.426 1.00 0.00 N ATOM 623 CA CYS A 15 -3.606 -5.906 -3.572 1.00 0.00 C ATOM 624 C CYS A 15 -2.143 -6.225 -3.863 1.00 0.00 C ATOM 625 O CYS A 15 -1.373 -6.566 -2.956 1.00 0.00 O ATOM 626 CB CYS A 15 -3.802 -4.401 -3.352 1.00 0.00 C ATOM 627 SG CYS A 15 -3.359 -3.802 -1.690 1.00 0.00 S ATOM 0 H CYS A 15 -3.343 -7.086 -1.863 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.197 -6.199 -4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.206 -3.861 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.846 -4.154 -3.545 1.00 0.00 H new ATOM 632 N SER A 16 -1.772 -6.138 -5.133 1.00 0.00 N ATOM 633 CA SER A 16 -0.416 -6.426 -5.565 1.00 0.00 C ATOM 634 C SER A 16 0.401 -5.147 -5.640 1.00 0.00 C ATOM 635 O SER A 16 -0.144 -4.046 -5.551 1.00 0.00 O ATOM 636 CB SER A 16 -0.437 -7.128 -6.921 1.00 0.00 C ATOM 637 OG SER A 16 -1.448 -8.118 -6.957 1.00 0.00 O ATOM 0 H SER A 16 -2.402 -5.867 -5.888 1.00 0.00 H new ATOM 0 HA SER A 16 0.051 -7.088 -4.836 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.608 -6.397 -7.712 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.533 -7.585 -7.114 1.00 0.00 H new ATOM 0 HG SER A 16 -2.320 -7.690 -7.085 1.00 0.00 H new ATOM 643 N LYS A 17 1.711 -5.303 -5.797 1.00 0.00 N ATOM 644 CA LYS A 17 2.619 -4.165 -5.881 1.00 0.00 C ATOM 645 C LYS A 17 2.183 -3.205 -6.968 1.00 0.00 C ATOM 646 O LYS A 17 2.304 -2.001 -6.820 1.00 0.00 O ATOM 647 CB LYS A 17 4.039 -4.631 -6.187 1.00 0.00 C ATOM 648 CG LYS A 17 5.074 -3.517 -6.100 1.00 0.00 C ATOM 649 CD LYS A 17 6.335 -3.853 -6.878 1.00 0.00 C ATOM 650 CE LYS A 17 7.405 -2.782 -6.705 1.00 0.00 C ATOM 651 NZ LYS A 17 6.920 -1.426 -7.087 1.00 0.00 N ATOM 0 H LYS A 17 2.170 -6.211 -5.869 1.00 0.00 H new ATOM 0 HA LYS A 17 2.596 -3.658 -4.916 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.311 -5.424 -5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.064 -5.063 -7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.645 -2.592 -6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.329 -3.339 -5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.724 -4.814 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.093 -3.959 -7.936 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.735 -2.767 -5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.273 -3.039 -7.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.391 -0.710 -6.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.138 -1.249 -8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.892 -1.371 -6.942 1.00 0.00 H new ATOM 665 N SER A 18 1.686 -3.754 -8.054 1.00 0.00 N ATOM 666 CA SER A 18 1.236 -2.951 -9.180 1.00 0.00 C ATOM 667 C SER A 18 0.126 -1.981 -8.765 1.00 0.00 C ATOM 668 O SER A 18 0.203 -0.778 -9.037 1.00 0.00 O ATOM 669 CB SER A 18 0.757 -3.881 -10.293 1.00 0.00 C ATOM 670 OG SER A 18 0.498 -5.177 -9.774 1.00 0.00 O ATOM 0 H SER A 18 1.581 -4.760 -8.186 1.00 0.00 H new ATOM 0 HA SER A 18 2.069 -2.348 -9.542 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.147 -3.477 -10.750 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.512 -3.940 -11.077 1.00 0.00 H new ATOM 0 HG SER A 18 -0.444 -5.242 -9.513 1.00 0.00 H new ATOM 676 N GLU A 19 -0.887 -2.512 -8.097 1.00 0.00 N ATOM 677 CA GLU A 19 -2.019 -1.724 -7.633 1.00 0.00 C ATOM 678 C GLU A 19 -1.578 -0.677 -6.618 1.00 0.00 C ATOM 679 O GLU A 19 -2.001 0.476 -6.672 1.00 0.00 O ATOM 680 CB GLU A 19 -3.077 -2.631 -6.985 1.00 0.00 C ATOM 681 CG GLU A 19 -3.681 -3.673 -7.917 1.00 0.00 C ATOM 682 CD GLU A 19 -2.874 -4.953 -7.960 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.766 -4.944 -8.534 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.325 -5.961 -7.382 1.00 0.00 O ATOM 0 H GLU A 19 -0.947 -3.503 -7.861 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.447 -1.222 -8.501 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.626 -3.142 -6.135 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.879 -2.007 -6.592 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.697 -3.899 -7.593 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.752 -3.258 -8.923 1.00 0.00 H new ATOM 691 N ILE A 20 -0.747 -1.104 -5.683 1.00 0.00 N ATOM 692 CA ILE A 20 -0.262 -0.227 -4.623 1.00 0.00 C ATOM 693 C ILE A 20 0.703 0.841 -5.141 1.00 0.00 C ATOM 694 O ILE A 20 0.617 2.000 -4.747 1.00 0.00 O ATOM 695 CB ILE A 20 0.427 -1.057 -3.525 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.457 -2.233 -3.107 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.730 -0.186 -2.324 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.200 -3.167 -2.115 1.00 0.00 C ATOM 0 H ILE A 20 -0.390 -2.058 -5.634 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.131 0.288 -4.213 1.00 0.00 H new ATOM 0 HB ILE A 20 1.362 -1.448 -3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.379 -1.846 -2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.736 -2.799 -3.995 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.217 -0.784 -1.554 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.390 0.628 -2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.199 0.226 -1.930 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.487 -3.976 -1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.107 -3.584 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.455 -2.616 -1.210 1.00 0.00 H new ATOM 710 N SER A 21 1.622 0.456 -6.016 1.00 0.00 N ATOM 711 CA SER A 21 2.588 1.404 -6.557 1.00 0.00 C ATOM 712 C SER A 21 1.896 2.484 -7.382 1.00 0.00 C ATOM 713 O SER A 21 2.294 3.646 -7.356 1.00 0.00 O ATOM 714 CB SER A 21 3.646 0.689 -7.402 1.00 0.00 C ATOM 715 OG SER A 21 4.420 -0.191 -6.602 1.00 0.00 O ATOM 0 H SER A 21 1.719 -0.498 -6.364 1.00 0.00 H new ATOM 0 HA SER A 21 3.085 1.882 -5.713 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.161 0.129 -8.202 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.297 1.424 -7.876 1.00 0.00 H new ATOM 0 HG SER A 21 5.199 0.288 -6.249 1.00 0.00 H new ATOM 721 N SER A 22 0.850 2.090 -8.103 1.00 0.00 N ATOM 722 CA SER A 22 0.095 3.026 -8.935 1.00 0.00 C ATOM 723 C SER A 22 -0.715 4.011 -8.086 1.00 0.00 C ATOM 724 O SER A 22 -1.483 4.814 -8.614 1.00 0.00 O ATOM 725 CB SER A 22 -0.835 2.258 -9.874 1.00 0.00 C ATOM 726 OG SER A 22 -0.111 1.314 -10.647 1.00 0.00 O ATOM 0 H SER A 22 0.505 1.130 -8.129 1.00 0.00 H new ATOM 0 HA SER A 22 0.811 3.602 -9.522 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.602 1.746 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.349 2.957 -10.534 1.00 0.00 H new ATOM 0 HG SER A 22 -0.132 0.441 -10.201 1.00 0.00 H new ATOM 732 N LEU A 23 -0.535 3.946 -6.772 1.00 0.00 N ATOM 733 CA LEU A 23 -1.233 4.831 -5.860 1.00 0.00 C ATOM 734 C LEU A 23 -0.391 6.077 -5.584 1.00 0.00 C ATOM 735 O LEU A 23 -0.916 7.120 -5.194 1.00 0.00 O ATOM 736 CB LEU A 23 -1.543 4.096 -4.559 1.00 0.00 C ATOM 737 CG LEU A 23 -2.531 4.798 -3.630 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.861 5.027 -4.331 1.00 0.00 C ATOM 739 CD2 LEU A 23 -2.732 3.990 -2.362 1.00 0.00 C ATOM 0 H LEU A 23 0.093 3.284 -6.317 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.171 5.145 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.938 3.110 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.610 3.940 -4.018 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.116 5.769 -3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.549 5.528 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.705 5.649 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.283 4.068 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.439 4.504 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.123 3.005 -2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.778 3.879 -1.846 1.00 0.00 H new ATOM 751 N CYS A 24 0.916 5.950 -5.792 1.00 0.00 N ATOM 752 CA CYS A 24 1.844 7.059 -5.577 1.00 0.00 C ATOM 753 C CYS A 24 1.779 8.058 -6.728 1.00 0.00 C ATOM 754 O CYS A 24 1.945 9.269 -6.471 1.00 0.00 O ATOM 755 CB CYS A 24 3.271 6.537 -5.431 1.00 0.00 C ATOM 756 SG CYS A 24 3.562 5.609 -3.893 1.00 0.00 S ATOM 757 OXT CYS A 24 1.580 7.618 -7.880 1.00 0.00 O ATOM 0 H CYS A 24 1.359 5.088 -6.110 1.00 0.00 H new ATOM 0 HA CYS A 24 1.551 7.567 -4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.501 5.894 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.962 7.379 -5.472 1.00 0.00 H new TER 762 CYS A 24