USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=13 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+ 167:sc= 1.2 (180deg=-0.151) USER MOD Set 1.2: B 5 TYR OH : rot 180:sc= 1.02 USER MOD Single : A 1 ASP N :NH3+ 176:sc= 1.1 (180deg=1.01) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 66:sc= 1.24 USER MOD Single : A 9 SER OG : rot 80:sc= 0.167 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 78:sc= 0.523 USER MOD Single : A 18 SER OG : rot 110:sc= 1.33 USER MOD Single : A 21 SER OG : rot -170:sc= -2.31! USER MOD Single : A 22 SER OG : rot 61:sc= 1.24 USER MOD Single : B 1 ARG N :NH3+ -165:sc= 1.15 (180deg=0.991) USER MOD Single : B 21 THR OG1 : rot 13:sc= 0.189 USER MOD Single : B 25 SER OG : rot 180:sc= 0.0143 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 2.980 -3.199 5.839 1.00 0.00 N ATOM 2 CA ARG B 1 3.488 -4.590 5.781 1.00 0.00 C ATOM 3 C ARG B 1 4.813 -4.636 5.040 1.00 0.00 C ATOM 4 O ARG B 1 4.999 -3.924 4.057 1.00 0.00 O ATOM 5 CB ARG B 1 2.441 -5.457 5.077 1.00 0.00 C ATOM 6 CG ARG B 1 2.687 -6.949 5.224 1.00 0.00 C ATOM 7 CD ARG B 1 1.435 -7.670 5.699 1.00 0.00 C ATOM 8 NE ARG B 1 0.925 -7.109 6.954 1.00 0.00 N ATOM 9 CZ ARG B 1 -0.064 -7.652 7.668 1.00 0.00 C ATOM 10 NH1 ARG B 1 -0.646 -8.774 7.257 1.00 0.00 N ATOM 11 NH2 ARG B 1 -0.472 -7.071 8.793 1.00 0.00 N ATOM 0 H1 ARG B 1 2.224 -3.135 6.550 1.00 0.00 H new ATOM 0 H2 ARG B 1 3.755 -2.557 6.099 1.00 0.00 H new ATOM 0 H3 ARG B 1 2.604 -2.928 4.908 1.00 0.00 H new ATOM 0 HA ARG B 1 3.659 -4.969 6.788 1.00 0.00 H new ATOM 0 HB2 ARG B 1 1.456 -5.219 5.477 1.00 0.00 H new ATOM 0 HB3 ARG B 1 2.424 -5.203 4.017 1.00 0.00 H new ATOM 0 HG2 ARG B 1 3.007 -7.363 4.268 1.00 0.00 H new ATOM 0 HG3 ARG B 1 3.498 -7.118 5.932 1.00 0.00 H new ATOM 0 HD2 ARG B 1 0.664 -7.603 4.931 1.00 0.00 H new ATOM 0 HD3 ARG B 1 1.656 -8.728 5.837 1.00 0.00 H new ATOM 0 HE ARG B 1 1.352 -6.251 7.303 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -0.337 -9.222 6.394 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -1.401 -9.187 7.804 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -0.029 -6.209 9.112 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -1.228 -7.487 9.337 1.00 0.00 H new ATOM 27 N ALA B 2 5.736 -5.466 5.518 1.00 0.00 N ATOM 28 CA ALA B 2 7.055 -5.592 4.900 1.00 0.00 C ATOM 29 C ALA B 2 7.041 -6.577 3.730 1.00 0.00 C ATOM 30 O ALA B 2 8.032 -7.254 3.468 1.00 0.00 O ATOM 31 CB ALA B 2 8.081 -6.018 5.941 1.00 0.00 C ATOM 0 H ALA B 2 5.596 -6.063 6.333 1.00 0.00 H new ATOM 0 HA ALA B 2 7.332 -4.616 4.502 1.00 0.00 H new ATOM 0 HB1 ALA B 2 9.060 -6.109 5.471 1.00 0.00 H new ATOM 0 HB2 ALA B 2 8.127 -5.271 6.733 1.00 0.00 H new ATOM 0 HB3 ALA B 2 7.791 -6.979 6.365 1.00 0.00 H new ATOM 37 N ALA B 3 5.918 -6.632 3.023 1.00 0.00 N ATOM 38 CA ALA B 3 5.762 -7.513 1.866 1.00 0.00 C ATOM 39 C ALA B 3 4.452 -7.220 1.126 1.00 0.00 C ATOM 40 O ALA B 3 3.654 -8.123 0.896 1.00 0.00 O ATOM 41 CB ALA B 3 5.805 -8.975 2.297 1.00 0.00 C ATOM 0 H ALA B 3 5.092 -6.071 3.232 1.00 0.00 H new ATOM 0 HA ALA B 3 6.591 -7.323 1.185 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.687 -9.616 1.423 1.00 0.00 H new ATOM 0 HB2 ALA B 3 6.762 -9.185 2.775 1.00 0.00 H new ATOM 0 HB3 ALA B 3 4.997 -9.171 3.002 1.00 0.00 H new ATOM 47 N PRO B 4 4.200 -5.951 0.744 1.00 0.00 N ATOM 48 CA PRO B 4 2.971 -5.561 0.037 1.00 0.00 C ATOM 49 C PRO B 4 2.999 -5.908 -1.451 1.00 0.00 C ATOM 50 O PRO B 4 2.651 -5.086 -2.301 1.00 0.00 O ATOM 51 CB PRO B 4 2.946 -4.050 0.218 1.00 0.00 C ATOM 52 CG PRO B 4 4.378 -3.655 0.289 1.00 0.00 C ATOM 53 CD PRO B 4 5.087 -4.791 0.971 1.00 0.00 C ATOM 0 HA PRO B 4 2.097 -6.083 0.427 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.441 -3.560 -0.614 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.412 -3.769 1.126 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.785 -3.483 -0.707 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.500 -2.727 0.848 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.077 -4.956 0.547 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.225 -4.595 2.034 1.00 0.00 H new ATOM 61 N TYR B 5 3.422 -7.117 -1.768 1.00 0.00 N ATOM 62 CA TYR B 5 3.501 -7.555 -3.151 1.00 0.00 C ATOM 63 C TYR B 5 2.479 -8.650 -3.428 1.00 0.00 C ATOM 64 O TYR B 5 2.830 -9.760 -3.820 1.00 0.00 O ATOM 65 CB TYR B 5 4.925 -8.027 -3.481 1.00 0.00 C ATOM 66 CG TYR B 5 5.909 -6.891 -3.709 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.713 -5.644 -3.128 1.00 0.00 C ATOM 68 CD2 TYR B 5 7.026 -7.063 -4.517 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.594 -4.605 -3.339 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.915 -6.025 -4.736 1.00 0.00 C ATOM 71 CZ TYR B 5 7.693 -4.799 -4.144 1.00 0.00 C ATOM 72 OH TYR B 5 8.569 -3.758 -4.366 1.00 0.00 O ATOM 0 H TYR B 5 3.717 -7.816 -1.086 1.00 0.00 H new ATOM 0 HA TYR B 5 3.266 -6.710 -3.798 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.289 -8.653 -2.666 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.893 -8.653 -4.373 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.851 -5.485 -2.497 1.00 0.00 H new ATOM 0 HD2 TYR B 5 7.203 -8.022 -4.982 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.423 -3.645 -2.875 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.778 -6.174 -5.367 1.00 0.00 H new ATOM 0 HH TYR B 5 9.292 -4.059 -4.955 1.00 0.00 H new ATOM 82 N GLY B 6 1.210 -8.322 -3.213 1.00 0.00 N ATOM 83 CA GLY B 6 0.144 -9.280 -3.434 1.00 0.00 C ATOM 84 C GLY B 6 -0.341 -9.891 -2.140 1.00 0.00 C ATOM 85 O GLY B 6 -0.419 -11.112 -2.013 1.00 0.00 O ATOM 0 H GLY B 6 0.900 -7.406 -2.888 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.688 -8.788 -3.937 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.497 -10.069 -4.098 1.00 0.00 H new ATOM 89 N VAL B 7 -0.667 -9.043 -1.170 1.00 0.00 N ATOM 90 CA VAL B 7 -1.142 -9.512 0.127 1.00 0.00 C ATOM 91 C VAL B 7 -2.261 -8.621 0.649 1.00 0.00 C ATOM 92 O VAL B 7 -2.715 -7.714 -0.041 1.00 0.00 O ATOM 93 CB VAL B 7 -0.012 -9.547 1.186 1.00 0.00 C ATOM 94 CG1 VAL B 7 1.077 -10.537 0.803 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.574 -8.157 1.395 1.00 0.00 C ATOM 0 H VAL B 7 -0.611 -8.028 -1.257 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.509 -10.526 -0.030 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.450 -9.882 2.126 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.854 -10.537 1.567 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.648 -11.536 0.722 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.510 -10.249 -0.155 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.366 -8.205 2.143 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.985 -7.790 0.454 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.208 -7.480 1.738 1.00 0.00 H new ATOM 105 N ARG B 8 -2.684 -8.879 1.877 1.00 0.00 N ATOM 106 CA ARG B 8 -3.731 -8.103 2.514 1.00 0.00 C ATOM 107 C ARG B 8 -3.128 -6.879 3.188 1.00 0.00 C ATOM 108 O ARG B 8 -2.178 -6.990 3.967 1.00 0.00 O ATOM 109 CB ARG B 8 -4.450 -8.951 3.565 1.00 0.00 C ATOM 110 CG ARG B 8 -4.921 -10.306 3.055 1.00 0.00 C ATOM 111 CD ARG B 8 -6.206 -10.186 2.257 1.00 0.00 C ATOM 112 NE ARG B 8 -7.338 -9.801 3.101 1.00 0.00 N ATOM 113 CZ ARG B 8 -7.960 -10.621 3.951 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.636 -11.910 4.005 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.925 -10.147 4.729 1.00 0.00 N ATOM 0 H ARG B 8 -2.311 -9.631 2.457 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.445 -7.789 1.753 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.781 -9.106 4.411 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.311 -8.396 3.937 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -4.145 -10.751 2.432 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.077 -10.979 3.898 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.075 -9.447 1.466 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.422 -11.138 1.771 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.675 -8.840 3.035 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.907 -12.279 3.394 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.116 -12.530 4.657 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.187 -9.163 4.675 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.405 -10.767 5.381 1.00 0.00 H new ATOM 129 N LEU B 9 -3.689 -5.727 2.894 1.00 0.00 N ATOM 130 CA LEU B 9 -3.225 -4.465 3.477 1.00 0.00 C ATOM 131 C LEU B 9 -4.377 -3.731 4.158 1.00 0.00 C ATOM 132 O LEU B 9 -5.271 -3.214 3.494 1.00 0.00 O ATOM 133 CB LEU B 9 -2.607 -3.542 2.411 1.00 0.00 C ATOM 134 CG LEU B 9 -1.259 -3.978 1.817 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.336 -4.523 2.895 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.454 -4.991 0.701 1.00 0.00 C ATOM 0 H LEU B 9 -4.474 -5.627 2.251 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.460 -4.715 4.212 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.321 -3.440 1.594 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.481 -2.552 2.850 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.785 -3.096 1.387 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.610 -4.824 2.446 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.154 -3.751 3.642 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.802 -5.386 3.371 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.483 -5.281 0.300 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.962 -5.872 1.094 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.056 -4.548 -0.092 1.00 0.00 H new ATOM 148 N CYS B 10 -4.351 -3.688 5.482 1.00 0.00 N ATOM 149 CA CYS B 10 -5.399 -3.015 6.239 1.00 0.00 C ATOM 150 C CYS B 10 -4.890 -1.734 6.895 1.00 0.00 C ATOM 151 O CYS B 10 -3.965 -1.771 7.709 1.00 0.00 O ATOM 152 CB CYS B 10 -5.951 -3.948 7.319 1.00 0.00 C ATOM 153 SG CYS B 10 -6.672 -5.492 6.679 1.00 0.00 S ATOM 0 H CYS B 10 -3.619 -4.109 6.054 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.189 -2.750 5.536 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.148 -4.196 8.013 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.712 -3.415 7.889 1.00 0.00 H new ATOM 158 N GLY B 11 -5.526 -0.613 6.553 1.00 0.00 N ATOM 159 CA GLY B 11 -5.175 0.682 7.124 1.00 0.00 C ATOM 160 C GLY B 11 -3.690 1.005 7.088 1.00 0.00 C ATOM 161 O GLY B 11 -3.139 1.324 6.037 1.00 0.00 O ATOM 0 H GLY B 11 -6.291 -0.579 5.879 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.716 1.461 6.587 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.516 0.713 8.159 1.00 0.00 H new ATOM 165 N ARG B 12 -3.056 0.933 8.256 1.00 0.00 N ATOM 166 CA ARG B 12 -1.631 1.228 8.403 1.00 0.00 C ATOM 167 C ARG B 12 -0.775 0.364 7.478 1.00 0.00 C ATOM 168 O ARG B 12 0.296 0.785 7.028 1.00 0.00 O ATOM 169 CB ARG B 12 -1.181 0.991 9.851 1.00 0.00 C ATOM 170 CG ARG B 12 -1.208 -0.478 10.250 1.00 0.00 C ATOM 171 CD ARG B 12 -0.251 -0.783 11.389 1.00 0.00 C ATOM 172 NE ARG B 12 0.194 -2.177 11.347 1.00 0.00 N ATOM 173 CZ ARG B 12 1.017 -2.737 12.230 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.456 -2.046 13.279 1.00 0.00 N ATOM 175 NH2 ARG B 12 1.400 -3.996 12.053 1.00 0.00 N ATOM 0 H ARG B 12 -3.515 0.669 9.128 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.494 2.275 8.133 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.170 1.378 9.979 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.826 1.556 10.523 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.220 -0.754 10.545 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.950 -1.092 9.387 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.613 -0.121 11.329 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -0.740 -0.583 12.342 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.152 -2.761 10.586 1.00 0.00 H new ATOM 0 HH11 ARG B 12 1.162 -1.078 13.412 1.00 0.00 H new ATOM 0 HH12 ARG B 12 2.087 -2.484 13.950 1.00 0.00 H new ATOM 0 HH21 ARG B 12 1.064 -4.523 11.247 1.00 0.00 H new ATOM 0 HH22 ARG B 12 2.031 -4.436 12.723 1.00 0.00 H new ATOM 189 N GLU B 13 -1.248 -0.846 7.197 1.00 0.00 N ATOM 190 CA GLU B 13 -0.524 -1.762 6.341 1.00 0.00 C ATOM 191 C GLU B 13 -0.570 -1.259 4.923 1.00 0.00 C ATOM 192 O GLU B 13 0.413 -1.332 4.201 1.00 0.00 O ATOM 193 CB GLU B 13 -1.119 -3.166 6.426 1.00 0.00 C ATOM 194 CG GLU B 13 -1.136 -3.745 7.834 1.00 0.00 C ATOM 195 CD GLU B 13 0.250 -4.056 8.366 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.238 -3.840 7.636 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.352 -4.545 9.512 1.00 0.00 O ATOM 0 H GLU B 13 -2.132 -1.210 7.553 1.00 0.00 H new ATOM 0 HA GLU B 13 0.513 -1.816 6.673 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.139 -3.142 6.041 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.549 -3.831 5.777 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.626 -3.039 8.505 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.733 -4.657 7.838 1.00 0.00 H new ATOM 204 N PHE B 14 -1.725 -0.727 4.562 1.00 0.00 N ATOM 205 CA PHE B 14 -1.959 -0.169 3.244 1.00 0.00 C ATOM 206 C PHE B 14 -1.048 1.022 3.004 1.00 0.00 C ATOM 207 O PHE B 14 -0.362 1.100 1.990 1.00 0.00 O ATOM 208 CB PHE B 14 -3.416 0.275 3.150 1.00 0.00 C ATOM 209 CG PHE B 14 -3.769 0.948 1.850 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.595 0.298 0.638 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.265 2.242 1.844 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.912 0.927 -0.551 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.584 2.872 0.660 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.406 2.216 -0.540 1.00 0.00 C ATOM 0 H PHE B 14 -2.533 -0.670 5.182 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.747 -0.926 2.489 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.059 -0.595 3.283 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.630 0.959 3.971 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.208 -0.710 0.623 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.403 2.764 2.779 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.773 0.410 -1.489 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.973 3.879 0.672 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.652 2.709 -1.469 1.00 0.00 H new ATOM 224 N ILE B 15 -1.057 1.948 3.948 1.00 0.00 N ATOM 225 CA ILE B 15 -0.245 3.152 3.848 1.00 0.00 C ATOM 226 C ILE B 15 1.236 2.813 3.725 1.00 0.00 C ATOM 227 O ILE B 15 1.900 3.265 2.792 1.00 0.00 O ATOM 228 CB ILE B 15 -0.463 4.085 5.059 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.949 4.427 5.201 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.368 5.354 4.912 1.00 0.00 C ATOM 231 CD1 ILE B 15 -2.274 5.244 6.434 1.00 0.00 C ATOM 0 H ILE B 15 -1.620 1.890 4.797 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.564 3.673 2.945 1.00 0.00 H new ATOM 0 HB ILE B 15 -0.138 3.568 5.962 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.272 4.977 4.317 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.524 3.501 5.228 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.202 6.000 5.774 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.424 5.092 4.853 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.073 5.879 4.003 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.345 5.446 6.465 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.984 4.688 7.326 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.728 6.187 6.400 1.00 0.00 H new ATOM 243 N ARG B 16 1.753 1.999 4.642 1.00 0.00 N ATOM 244 CA ARG B 16 3.157 1.616 4.571 1.00 0.00 C ATOM 245 C ARG B 16 3.415 0.785 3.321 1.00 0.00 C ATOM 246 O ARG B 16 4.517 0.802 2.781 1.00 0.00 O ATOM 247 CB ARG B 16 3.606 0.873 5.826 1.00 0.00 C ATOM 248 CG ARG B 16 4.113 1.794 6.937 1.00 0.00 C ATOM 249 CD ARG B 16 5.290 2.659 6.482 1.00 0.00 C ATOM 250 NE ARG B 16 4.915 4.069 6.304 1.00 0.00 N ATOM 251 CZ ARG B 16 5.745 5.028 5.856 1.00 0.00 C ATOM 252 NH1 ARG B 16 7.009 4.750 5.558 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.305 6.274 5.709 1.00 0.00 N ATOM 0 H ARG B 16 1.234 1.601 5.425 1.00 0.00 H new ATOM 0 HA ARG B 16 3.750 2.529 4.511 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.772 0.284 6.207 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.396 0.171 5.559 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.300 2.438 7.272 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.417 1.193 7.794 1.00 0.00 H new ATOM 0 HD2 ARG B 16 6.093 2.590 7.216 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.682 2.269 5.543 1.00 0.00 H new ATOM 0 HE ARG B 16 3.959 4.339 6.536 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.362 3.799 5.668 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.627 5.487 5.219 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.337 6.503 5.936 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.935 7.001 5.369 1.00 0.00 H new ATOM 267 N ALA B 17 2.385 0.087 2.852 1.00 0.00 N ATOM 268 CA ALA B 17 2.486 -0.718 1.641 1.00 0.00 C ATOM 269 C ALA B 17 2.736 0.184 0.450 1.00 0.00 C ATOM 270 O ALA B 17 3.588 -0.101 -0.394 1.00 0.00 O ATOM 271 CB ALA B 17 1.223 -1.529 1.413 1.00 0.00 C ATOM 0 H ALA B 17 1.467 0.063 3.296 1.00 0.00 H new ATOM 0 HA ALA B 17 3.318 -1.412 1.760 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.329 -2.119 0.503 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.061 -2.195 2.260 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.372 -0.856 1.312 1.00 0.00 H new ATOM 277 N VAL B 18 2.002 1.289 0.412 1.00 0.00 N ATOM 278 CA VAL B 18 2.152 2.266 -0.651 1.00 0.00 C ATOM 279 C VAL B 18 3.567 2.786 -0.626 1.00 0.00 C ATOM 280 O VAL B 18 4.270 2.780 -1.626 1.00 0.00 O ATOM 281 CB VAL B 18 1.177 3.448 -0.478 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.401 4.504 -1.553 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.267 2.970 -0.501 1.00 0.00 C ATOM 0 H VAL B 18 1.296 1.528 1.108 1.00 0.00 H new ATOM 0 HA VAL B 18 1.928 1.782 -1.602 1.00 0.00 H new ATOM 0 HB VAL B 18 1.375 3.900 0.494 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.700 5.326 -1.407 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.422 4.881 -1.486 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.242 4.062 -2.536 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.935 3.823 -0.377 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.474 2.483 -1.454 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.429 2.262 0.311 1.00 0.00 H new ATOM 293 N ILE B 19 3.986 3.204 0.549 1.00 0.00 N ATOM 294 CA ILE B 19 5.325 3.710 0.738 1.00 0.00 C ATOM 295 C ILE B 19 6.360 2.702 0.269 1.00 0.00 C ATOM 296 O ILE B 19 7.267 3.036 -0.488 1.00 0.00 O ATOM 297 CB ILE B 19 5.599 4.011 2.218 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.460 4.831 2.822 1.00 0.00 C ATOM 299 CG2 ILE B 19 6.926 4.734 2.359 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.224 6.145 2.128 1.00 0.00 C ATOM 0 H ILE B 19 3.412 3.202 1.392 1.00 0.00 H new ATOM 0 HA ILE B 19 5.401 4.625 0.151 1.00 0.00 H new ATOM 0 HB ILE B 19 5.656 3.070 2.766 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.543 4.243 2.788 1.00 0.00 H new ATOM 0 HG13 ILE B 19 4.678 5.020 3.873 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.115 4.945 3.411 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.726 4.107 1.965 1.00 0.00 H new ATOM 0 HG23 ILE B 19 6.891 5.670 1.802 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.401 6.670 2.613 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.126 6.754 2.185 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.974 5.965 1.083 1.00 0.00 H new ATOM 312 N PHE B 20 6.207 1.474 0.743 1.00 0.00 N ATOM 313 CA PHE B 20 7.121 0.382 0.424 1.00 0.00 C ATOM 314 C PHE B 20 7.209 0.109 -1.071 1.00 0.00 C ATOM 315 O PHE B 20 8.303 -0.042 -1.612 1.00 0.00 O ATOM 316 CB PHE B 20 6.697 -0.886 1.161 1.00 0.00 C ATOM 317 CG PHE B 20 7.753 -1.428 2.079 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.550 -0.577 2.832 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.947 -2.794 2.190 1.00 0.00 C ATOM 320 CE1 PHE B 20 9.518 -1.081 3.677 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.913 -3.304 3.033 1.00 0.00 C ATOM 322 CZ PHE B 20 9.699 -2.448 3.778 1.00 0.00 C ATOM 0 H PHE B 20 5.443 1.204 1.362 1.00 0.00 H new ATOM 0 HA PHE B 20 8.114 0.689 0.753 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.797 -0.677 1.739 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.435 -1.651 0.430 1.00 0.00 H new ATOM 0 HD1 PHE B 20 8.411 0.491 2.756 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.335 -3.469 1.610 1.00 0.00 H new ATOM 0 HE1 PHE B 20 10.133 -0.409 4.258 1.00 0.00 H new ATOM 0 HE2 PHE B 20 9.054 -4.372 3.110 1.00 0.00 H new ATOM 0 HZ PHE B 20 10.455 -2.846 4.439 1.00 0.00 H new ATOM 332 N THR B 21 6.069 0.052 -1.739 1.00 0.00 N ATOM 333 CA THR B 21 6.052 -0.199 -3.171 1.00 0.00 C ATOM 334 C THR B 21 6.735 0.940 -3.919 1.00 0.00 C ATOM 335 O THR B 21 7.456 0.717 -4.896 1.00 0.00 O ATOM 336 CB THR B 21 4.619 -0.389 -3.695 1.00 0.00 C ATOM 337 OG1 THR B 21 3.764 0.622 -3.175 1.00 0.00 O ATOM 338 CG2 THR B 21 4.081 -1.762 -3.324 1.00 0.00 C ATOM 0 H THR B 21 5.149 0.175 -1.317 1.00 0.00 H new ATOM 0 HA THR B 21 6.600 -1.124 -3.349 1.00 0.00 H new ATOM 0 HB THR B 21 4.645 -0.310 -4.782 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.305 1.331 -2.770 1.00 0.00 H new ATOM 0 HG21 THR B 21 3.066 -1.871 -3.706 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.717 -2.532 -3.760 1.00 0.00 H new ATOM 0 HG23 THR B 21 4.073 -1.869 -2.239 1.00 0.00 H new ATOM 346 N CYS B 22 6.501 2.155 -3.441 1.00 0.00 N ATOM 347 CA CYS B 22 7.079 3.361 -4.025 1.00 0.00 C ATOM 348 C CYS B 22 8.592 3.406 -3.829 1.00 0.00 C ATOM 349 O CYS B 22 9.305 4.071 -4.586 1.00 0.00 O ATOM 350 CB CYS B 22 6.453 4.604 -3.392 1.00 0.00 C ATOM 351 SG CYS B 22 4.652 4.721 -3.603 1.00 0.00 S ATOM 0 H CYS B 22 5.903 2.334 -2.634 1.00 0.00 H new ATOM 0 HA CYS B 22 6.868 3.343 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.684 4.611 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.917 5.491 -3.824 1.00 0.00 H new ATOM 356 N GLY B 23 9.075 2.722 -2.797 1.00 0.00 N ATOM 357 CA GLY B 23 10.497 2.711 -2.508 1.00 0.00 C ATOM 358 C GLY B 23 10.783 2.346 -1.065 1.00 0.00 C ATOM 359 O GLY B 23 11.893 1.955 -0.718 1.00 0.00 O ATOM 0 H GLY B 23 8.505 2.173 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.995 2.000 -3.167 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.918 3.693 -2.723 1.00 0.00 H new ATOM 363 N GLY B 24 9.773 2.497 -0.220 1.00 0.00 N ATOM 364 CA GLY B 24 9.907 2.202 1.192 1.00 0.00 C ATOM 365 C GLY B 24 10.461 3.375 1.959 1.00 0.00 C ATOM 366 O GLY B 24 9.913 3.774 2.981 1.00 0.00 O ATOM 0 H GLY B 24 8.847 2.825 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.934 1.928 1.600 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.562 1.340 1.323 1.00 0.00 H new ATOM 370 N SER B 25 11.540 3.940 1.450 1.00 0.00 N ATOM 371 CA SER B 25 12.166 5.089 2.071 1.00 0.00 C ATOM 372 C SER B 25 11.829 6.352 1.283 1.00 0.00 C ATOM 373 O SER B 25 12.565 7.337 1.304 1.00 0.00 O ATOM 374 CB SER B 25 13.672 4.866 2.142 1.00 0.00 C ATOM 375 OG SER B 25 14.159 4.319 0.925 1.00 0.00 O ATOM 0 H SER B 25 12.003 3.617 0.601 1.00 0.00 H new ATOM 0 HA SER B 25 11.788 5.216 3.085 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.175 5.811 2.348 1.00 0.00 H new ATOM 0 HB3 SER B 25 13.906 4.194 2.967 1.00 0.00 H new ATOM 0 HG SER B 25 15.128 4.185 0.991 1.00 0.00 H new ATOM 381 N ARG B 26 10.695 6.302 0.594 1.00 0.00 N ATOM 382 CA ARG B 26 10.222 7.425 -0.204 1.00 0.00 C ATOM 383 C ARG B 26 9.574 8.464 0.694 1.00 0.00 C ATOM 384 O ARG B 26 9.678 9.667 0.465 1.00 0.00 O ATOM 385 CB ARG B 26 9.208 6.942 -1.250 1.00 0.00 C ATOM 386 CG ARG B 26 8.729 8.038 -2.200 1.00 0.00 C ATOM 387 CD ARG B 26 9.543 8.082 -3.486 1.00 0.00 C ATOM 388 NE ARG B 26 9.032 7.153 -4.504 1.00 0.00 N ATOM 389 CZ ARG B 26 7.901 7.343 -5.207 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.145 8.417 -5.012 1.00 0.00 N ATOM 391 NH2 ARG B 26 7.524 6.454 -6.117 1.00 0.00 N ATOM 0 H ARG B 26 10.082 5.487 0.573 1.00 0.00 H new ATOM 0 HA ARG B 26 11.074 7.873 -0.715 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.658 6.139 -1.834 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.345 6.517 -0.736 1.00 0.00 H new ATOM 0 HG2 ARG B 26 7.679 7.873 -2.442 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.792 9.004 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.532 9.096 -3.885 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.582 7.838 -3.264 1.00 0.00 H new ATOM 0 HE ARG B 26 9.571 6.307 -4.690 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.419 9.114 -4.320 1.00 0.00 H new ATOM 0 HH12 ARG B 26 6.291 8.545 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG B 26 8.092 5.624 -6.285 1.00 0.00 H new ATOM 0 HH22 ARG B 26 6.666 6.601 -6.648 1.00 0.00 H new ATOM 405 N TRP B 27 8.886 7.952 1.699 1.00 0.00 N ATOM 406 CA TRP B 27 8.159 8.761 2.673 1.00 0.00 C ATOM 407 C TRP B 27 7.628 7.870 3.800 1.00 0.00 C ATOM 408 O TRP B 27 6.580 8.200 4.393 1.00 0.00 O ATOM 409 CB TRP B 27 6.995 9.547 2.015 1.00 0.00 C ATOM 410 CG TRP B 27 6.371 8.900 0.794 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.406 7.582 0.437 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.603 9.560 -0.221 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.735 7.389 -0.743 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.223 8.584 -1.162 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.202 10.883 -0.430 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.464 8.886 -2.287 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.446 11.183 -1.548 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.083 10.187 -2.463 1.00 0.00 C ATOM 419 OXT TRP B 27 8.261 6.827 4.078 1.00 0.00 O ATOM 0 H TRP B 27 8.813 6.949 1.868 1.00 0.00 H new ATOM 0 HA TRP B 27 8.855 9.491 3.086 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.215 9.698 2.762 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.361 10.534 1.733 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.893 6.802 1.004 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.634 6.498 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.478 11.658 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.186 8.121 -2.996 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.130 12.202 -1.718 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.490 10.452 -3.326 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -12.778 8.496 -0.575 1.00 0.00 N ATOM 432 CA ASP A 1 -11.370 8.823 -0.904 1.00 0.00 C ATOM 433 C ASP A 1 -10.773 7.748 -1.789 1.00 0.00 C ATOM 434 O ASP A 1 -11.244 6.611 -1.788 1.00 0.00 O ATOM 435 CB ASP A 1 -10.551 8.923 0.383 1.00 0.00 C ATOM 436 CG ASP A 1 -11.218 9.771 1.445 1.00 0.00 C ATOM 437 OD1 ASP A 1 -12.354 10.236 1.207 1.00 0.00 O ATOM 438 OD2 ASP A 1 -10.617 9.950 2.512 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.154 9.205 0.086 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.347 8.498 -1.445 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.822 7.555 -0.135 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.348 9.776 -1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.383 7.921 0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.572 9.343 0.152 1.00 0.00 H new ATOM 445 N VAL A 2 -9.736 8.110 -2.531 1.00 0.00 N ATOM 446 CA VAL A 2 -9.064 7.171 -3.422 1.00 0.00 C ATOM 447 C VAL A 2 -8.407 6.049 -2.622 1.00 0.00 C ATOM 448 O VAL A 2 -8.600 4.869 -2.913 1.00 0.00 O ATOM 449 CB VAL A 2 -7.993 7.877 -4.282 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.344 6.901 -5.253 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.600 9.055 -5.032 1.00 0.00 C ATOM 0 H VAL A 2 -9.340 9.050 -2.534 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.823 6.752 -4.083 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.218 8.255 -3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.594 7.423 -5.847 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.868 6.095 -4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.105 6.485 -5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.830 9.540 -5.632 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.398 8.699 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.007 9.770 -4.317 1.00 0.00 H new ATOM 461 N LEU A 3 -7.641 6.429 -1.603 1.00 0.00 N ATOM 462 CA LEU A 3 -6.960 5.456 -0.756 1.00 0.00 C ATOM 463 C LEU A 3 -7.965 4.567 -0.052 1.00 0.00 C ATOM 464 O LEU A 3 -7.807 3.360 -0.039 1.00 0.00 O ATOM 465 CB LEU A 3 -6.059 6.142 0.279 1.00 0.00 C ATOM 466 CG LEU A 3 -4.737 6.699 -0.258 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.986 7.869 -1.192 1.00 0.00 C ATOM 468 CD2 LEU A 3 -3.832 7.116 0.891 1.00 0.00 C ATOM 0 H LEU A 3 -7.477 7.402 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.331 4.845 -1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.618 6.959 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.836 5.427 1.071 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.238 5.912 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.033 8.249 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.596 7.540 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.508 8.660 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.897 7.510 0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.327 7.886 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.623 6.252 1.522 1.00 0.00 H new ATOM 480 N ALA A 4 -8.997 5.174 0.520 1.00 0.00 N ATOM 481 CA ALA A 4 -10.041 4.431 1.220 1.00 0.00 C ATOM 482 C ALA A 4 -10.614 3.332 0.329 1.00 0.00 C ATOM 483 O ALA A 4 -10.887 2.225 0.793 1.00 0.00 O ATOM 484 CB ALA A 4 -11.143 5.373 1.679 1.00 0.00 C ATOM 0 H ALA A 4 -9.135 6.185 0.513 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.597 3.960 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.914 4.805 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.725 6.120 2.354 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.581 5.870 0.813 1.00 0.00 H new ATOM 490 N GLY A 5 -10.774 3.644 -0.956 1.00 0.00 N ATOM 491 CA GLY A 5 -11.291 2.673 -1.899 1.00 0.00 C ATOM 492 C GLY A 5 -10.370 1.477 -2.048 1.00 0.00 C ATOM 493 O GLY A 5 -10.815 0.328 -1.985 1.00 0.00 O ATOM 0 H GLY A 5 -10.553 4.555 -1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.273 2.335 -1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.427 3.148 -2.870 1.00 0.00 H new ATOM 497 N LEU A 6 -9.077 1.741 -2.225 1.00 0.00 N ATOM 498 CA LEU A 6 -8.106 0.665 -2.362 1.00 0.00 C ATOM 499 C LEU A 6 -7.912 -0.022 -1.022 1.00 0.00 C ATOM 500 O LEU A 6 -7.880 -1.240 -0.944 1.00 0.00 O ATOM 501 CB LEU A 6 -6.762 1.193 -2.872 1.00 0.00 C ATOM 502 CG LEU A 6 -6.821 2.004 -4.165 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.419 2.322 -4.654 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.604 1.258 -5.237 1.00 0.00 C ATOM 0 H LEU A 6 -8.683 2.681 -2.276 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.489 -0.050 -3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.317 1.814 -2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.093 0.346 -3.025 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.338 2.941 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.478 2.900 -5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.892 2.901 -3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.880 1.393 -4.842 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.633 1.855 -6.148 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.120 0.304 -5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.621 1.081 -4.888 1.00 0.00 H new ATOM 516 N SER A 7 -7.798 0.785 0.023 1.00 0.00 N ATOM 517 CA SER A 7 -7.610 0.309 1.386 1.00 0.00 C ATOM 518 C SER A 7 -8.650 -0.753 1.746 1.00 0.00 C ATOM 519 O SER A 7 -8.314 -1.798 2.313 1.00 0.00 O ATOM 520 CB SER A 7 -7.696 1.504 2.350 1.00 0.00 C ATOM 521 OG SER A 7 -7.494 1.109 3.698 1.00 0.00 O ATOM 0 H SER A 7 -7.834 1.802 -0.053 1.00 0.00 H new ATOM 0 HA SER A 7 -6.628 -0.156 1.470 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.949 2.248 2.074 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.672 1.980 2.253 1.00 0.00 H new ATOM 0 HG SER A 7 -7.554 1.894 4.281 1.00 0.00 H new ATOM 527 N SER A 8 -9.904 -0.492 1.398 1.00 0.00 N ATOM 528 CA SER A 8 -10.984 -1.428 1.672 1.00 0.00 C ATOM 529 C SER A 8 -10.767 -2.744 0.924 1.00 0.00 C ATOM 530 O SER A 8 -10.950 -3.823 1.483 1.00 0.00 O ATOM 531 CB SER A 8 -12.326 -0.811 1.277 1.00 0.00 C ATOM 532 OG SER A 8 -12.542 0.411 1.962 1.00 0.00 O ATOM 0 H SER A 8 -10.197 0.362 0.924 1.00 0.00 H new ATOM 0 HA SER A 8 -10.991 -1.641 2.741 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.349 -0.638 0.201 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.132 -1.508 1.505 1.00 0.00 H new ATOM 0 HG SER A 8 -11.879 1.071 1.670 1.00 0.00 H new ATOM 538 N SER A 9 -10.369 -2.645 -0.337 1.00 0.00 N ATOM 539 CA SER A 9 -10.120 -3.821 -1.162 1.00 0.00 C ATOM 540 C SER A 9 -8.848 -4.541 -0.722 1.00 0.00 C ATOM 541 O SER A 9 -8.816 -5.763 -0.665 1.00 0.00 O ATOM 542 CB SER A 9 -10.028 -3.404 -2.629 1.00 0.00 C ATOM 543 OG SER A 9 -11.165 -2.642 -3.000 1.00 0.00 O ATOM 0 H SER A 9 -10.211 -1.757 -0.814 1.00 0.00 H new ATOM 0 HA SER A 9 -10.949 -4.518 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.122 -2.820 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.954 -4.289 -3.261 1.00 0.00 H new ATOM 0 HG SER A 9 -11.051 -1.717 -2.698 1.00 0.00 H new ATOM 549 N CYS A 10 -7.809 -3.776 -0.406 1.00 0.00 N ATOM 550 CA CYS A 10 -6.538 -4.341 0.035 1.00 0.00 C ATOM 551 C CYS A 10 -6.714 -5.117 1.336 1.00 0.00 C ATOM 552 O CYS A 10 -6.087 -6.152 1.545 1.00 0.00 O ATOM 553 CB CYS A 10 -5.490 -3.239 0.224 1.00 0.00 C ATOM 554 SG CYS A 10 -5.088 -2.304 -1.289 1.00 0.00 S ATOM 0 H CYS A 10 -7.822 -2.757 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.191 -5.026 -0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.848 -2.542 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.575 -3.688 0.611 1.00 0.00 H new ATOM 559 N CYS A 11 -7.564 -4.610 2.212 1.00 0.00 N ATOM 560 CA CYS A 11 -7.807 -5.264 3.486 1.00 0.00 C ATOM 561 C CYS A 11 -8.765 -6.439 3.309 1.00 0.00 C ATOM 562 O CYS A 11 -8.610 -7.484 3.938 1.00 0.00 O ATOM 563 CB CYS A 11 -8.370 -4.267 4.501 1.00 0.00 C ATOM 564 SG CYS A 11 -8.561 -4.949 6.178 1.00 0.00 S ATOM 0 H CYS A 11 -8.095 -3.752 2.066 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.858 -5.644 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.713 -3.399 4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.340 -3.915 4.150 1.00 0.00 H new ATOM 569 N LYS A 12 -9.759 -6.253 2.453 1.00 0.00 N ATOM 570 CA LYS A 12 -10.758 -7.281 2.190 1.00 0.00 C ATOM 571 C LYS A 12 -10.192 -8.436 1.376 1.00 0.00 C ATOM 572 O LYS A 12 -10.250 -9.591 1.789 1.00 0.00 O ATOM 573 CB LYS A 12 -11.922 -6.672 1.412 1.00 0.00 C ATOM 574 CG LYS A 12 -13.087 -7.620 1.190 1.00 0.00 C ATOM 575 CD LYS A 12 -14.063 -7.063 0.170 1.00 0.00 C ATOM 576 CE LYS A 12 -14.597 -5.707 0.585 1.00 0.00 C ATOM 577 NZ LYS A 12 -15.469 -5.105 -0.459 1.00 0.00 N ATOM 0 H LYS A 12 -9.896 -5.392 1.924 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.087 -7.667 3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.281 -5.792 1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.557 -6.330 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.713 -8.586 0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.603 -7.793 2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.569 -6.978 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.893 -7.758 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.160 -5.808 1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.762 -5.037 0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.812 -4.179 -0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.926 -4.984 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.280 -5.731 -0.637 1.00 0.00 H new ATOM 591 N TRP A 13 -9.689 -8.109 0.201 1.00 0.00 N ATOM 592 CA TRP A 13 -9.155 -9.100 -0.713 1.00 0.00 C ATOM 593 C TRP A 13 -7.628 -9.091 -0.745 1.00 0.00 C ATOM 594 O TRP A 13 -6.988 -10.141 -0.742 1.00 0.00 O ATOM 595 CB TRP A 13 -9.695 -8.828 -2.119 1.00 0.00 C ATOM 596 CG TRP A 13 -11.191 -8.902 -2.232 1.00 0.00 C ATOM 597 CD1 TRP A 13 -12.005 -9.890 -1.758 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.050 -7.948 -2.870 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.313 -9.615 -2.075 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.367 -8.430 -2.756 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.832 -6.737 -3.528 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.460 -7.742 -3.277 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.918 -6.053 -4.042 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.217 -6.557 -3.914 1.00 0.00 C ATOM 0 H TRP A 13 -9.639 -7.151 -0.146 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.471 -10.083 -0.362 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.367 -7.838 -2.436 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.254 -9.547 -2.810 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.670 -10.760 -1.214 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.115 -10.200 -1.840 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.833 -6.341 -3.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.463 -8.130 -3.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.761 -5.114 -4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.044 -5.999 -4.327 1.00 0.00 H new ATOM 615 N GLY A 14 -7.057 -7.900 -0.808 1.00 0.00 N ATOM 616 CA GLY A 14 -5.621 -7.754 -0.880 1.00 0.00 C ATOM 617 C GLY A 14 -5.223 -6.962 -2.105 1.00 0.00 C ATOM 618 O GLY A 14 -6.063 -6.697 -2.964 1.00 0.00 O ATOM 0 H GLY A 14 -7.572 -7.020 -0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.256 -7.253 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.152 -8.737 -0.909 1.00 0.00 H new ATOM 622 N CYS A 15 -3.963 -6.568 -2.190 1.00 0.00 N ATOM 623 CA CYS A 15 -3.490 -5.786 -3.328 1.00 0.00 C ATOM 624 C CYS A 15 -2.059 -6.152 -3.697 1.00 0.00 C ATOM 625 O CYS A 15 -1.244 -6.503 -2.831 1.00 0.00 O ATOM 626 CB CYS A 15 -3.579 -4.286 -3.024 1.00 0.00 C ATOM 627 SG CYS A 15 -5.277 -3.664 -2.782 1.00 0.00 S ATOM 0 H CYS A 15 -3.250 -6.774 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.133 -6.019 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.997 -4.074 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.116 -3.734 -3.842 1.00 0.00 H new ATOM 632 N SER A 16 -1.764 -6.063 -4.988 1.00 0.00 N ATOM 633 CA SER A 16 -0.444 -6.369 -5.508 1.00 0.00 C ATOM 634 C SER A 16 0.370 -5.095 -5.641 1.00 0.00 C ATOM 635 O SER A 16 -0.167 -3.989 -5.518 1.00 0.00 O ATOM 636 CB SER A 16 -0.563 -7.063 -6.866 1.00 0.00 C ATOM 637 OG SER A 16 -1.617 -8.006 -6.856 1.00 0.00 O ATOM 0 H SER A 16 -2.435 -5.777 -5.701 1.00 0.00 H new ATOM 0 HA SER A 16 0.063 -7.040 -4.814 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.740 -6.321 -7.645 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.375 -7.562 -7.108 1.00 0.00 H new ATOM 0 HG SER A 16 -2.474 -7.540 -6.950 1.00 0.00 H new ATOM 643 N LYS A 17 1.662 -5.249 -5.898 1.00 0.00 N ATOM 644 CA LYS A 17 2.553 -4.108 -6.052 1.00 0.00 C ATOM 645 C LYS A 17 2.045 -3.173 -7.124 1.00 0.00 C ATOM 646 O LYS A 17 2.161 -1.972 -7.002 1.00 0.00 O ATOM 647 CB LYS A 17 3.961 -4.562 -6.428 1.00 0.00 C ATOM 648 CG LYS A 17 4.950 -3.411 -6.548 1.00 0.00 C ATOM 649 CD LYS A 17 6.277 -3.850 -7.144 1.00 0.00 C ATOM 650 CE LYS A 17 7.197 -2.663 -7.394 1.00 0.00 C ATOM 651 NZ LYS A 17 7.477 -1.896 -6.148 1.00 0.00 N ATOM 0 H LYS A 17 2.117 -6.156 -6.004 1.00 0.00 H new ATOM 0 HA LYS A 17 2.582 -3.588 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.321 -5.266 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.922 -5.099 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.517 -2.626 -7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.122 -2.979 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.765 -4.554 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.099 -4.378 -8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.136 -3.017 -7.820 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.742 -2.002 -8.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.268 -1.241 -6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.631 -1.355 -5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.728 -2.555 -5.384 1.00 0.00 H new ATOM 665 N SER A 18 1.491 -3.743 -8.167 1.00 0.00 N ATOM 666 CA SER A 18 0.966 -2.960 -9.276 1.00 0.00 C ATOM 667 C SER A 18 -0.114 -1.977 -8.813 1.00 0.00 C ATOM 668 O SER A 18 -0.019 -0.763 -9.046 1.00 0.00 O ATOM 669 CB SER A 18 0.412 -3.914 -10.332 1.00 0.00 C ATOM 670 OG SER A 18 0.039 -5.147 -9.735 1.00 0.00 O ATOM 0 H SER A 18 1.389 -4.752 -8.277 1.00 0.00 H new ATOM 0 HA SER A 18 1.774 -2.365 -9.702 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.451 -3.463 -10.822 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.162 -4.088 -11.104 1.00 0.00 H new ATOM 0 HG SER A 18 -0.938 -5.227 -9.733 1.00 0.00 H new ATOM 676 N GLU A 19 -1.130 -2.509 -8.145 1.00 0.00 N ATOM 677 CA GLU A 19 -2.238 -1.706 -7.642 1.00 0.00 C ATOM 678 C GLU A 19 -1.756 -0.650 -6.665 1.00 0.00 C ATOM 679 O GLU A 19 -2.212 0.493 -6.693 1.00 0.00 O ATOM 680 CB GLU A 19 -3.281 -2.600 -6.965 1.00 0.00 C ATOM 681 CG GLU A 19 -3.962 -3.571 -7.914 1.00 0.00 C ATOM 682 CD GLU A 19 -3.181 -4.854 -8.079 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.225 -5.693 -7.158 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.483 -5.004 -9.101 1.00 0.00 O ATOM 0 H GLU A 19 -1.209 -3.504 -7.937 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.694 -1.202 -8.494 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.799 -3.164 -6.166 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.039 -1.970 -6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.960 -3.801 -7.541 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.087 -3.097 -8.887 1.00 0.00 H new ATOM 691 N ILE A 20 -0.847 -1.038 -5.794 1.00 0.00 N ATOM 692 CA ILE A 20 -0.321 -0.125 -4.795 1.00 0.00 C ATOM 693 C ILE A 20 0.613 0.918 -5.410 1.00 0.00 C ATOM 694 O ILE A 20 0.506 2.109 -5.116 1.00 0.00 O ATOM 695 CB ILE A 20 0.413 -0.908 -3.697 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.480 -2.032 -3.161 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.812 0.021 -2.571 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.187 -2.896 -2.114 1.00 0.00 C ATOM 0 H ILE A 20 -0.456 -1.979 -5.756 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.167 0.407 -4.358 1.00 0.00 H new ATOM 0 HB ILE A 20 1.313 -1.349 -4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.383 -1.594 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.793 -2.663 -3.993 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.332 -0.546 -1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.472 0.798 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.080 0.481 -2.145 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.507 -3.668 -1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.074 -3.364 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.475 -2.279 -1.263 1.00 0.00 H new ATOM 710 N SER A 21 1.518 0.468 -6.271 1.00 0.00 N ATOM 711 CA SER A 21 2.466 1.357 -6.928 1.00 0.00 C ATOM 712 C SER A 21 1.764 2.347 -7.850 1.00 0.00 C ATOM 713 O SER A 21 2.364 3.330 -8.280 1.00 0.00 O ATOM 714 CB SER A 21 3.522 0.565 -7.698 1.00 0.00 C ATOM 715 OG SER A 21 4.364 -0.144 -6.802 1.00 0.00 O ATOM 0 H SER A 21 1.615 -0.514 -6.531 1.00 0.00 H new ATOM 0 HA SER A 21 2.966 1.927 -6.145 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.036 -0.134 -8.379 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.119 1.242 -8.309 1.00 0.00 H new ATOM 0 HG SER A 21 5.125 -0.516 -7.294 1.00 0.00 H new ATOM 721 N SER A 22 0.489 2.100 -8.135 1.00 0.00 N ATOM 722 CA SER A 22 -0.280 3.002 -8.980 1.00 0.00 C ATOM 723 C SER A 22 -0.401 4.373 -8.315 1.00 0.00 C ATOM 724 O SER A 22 -0.667 5.378 -8.970 1.00 0.00 O ATOM 725 CB SER A 22 -1.668 2.423 -9.270 1.00 0.00 C ATOM 726 OG SER A 22 -1.574 1.207 -9.994 1.00 0.00 O ATOM 0 H SER A 22 -0.028 1.289 -7.796 1.00 0.00 H new ATOM 0 HA SER A 22 0.245 3.118 -9.928 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.197 2.251 -8.332 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.254 3.144 -9.839 1.00 0.00 H new ATOM 0 HG SER A 22 -1.077 0.549 -9.465 1.00 0.00 H new ATOM 732 N LEU A 23 -0.187 4.395 -7.005 1.00 0.00 N ATOM 733 CA LEU A 23 -0.251 5.632 -6.229 1.00 0.00 C ATOM 734 C LEU A 23 1.145 6.096 -5.815 1.00 0.00 C ATOM 735 O LEU A 23 1.313 6.745 -4.781 1.00 0.00 O ATOM 736 CB LEU A 23 -1.092 5.413 -4.979 1.00 0.00 C ATOM 737 CG LEU A 23 -2.592 5.218 -5.211 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.315 5.068 -3.882 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.171 6.382 -6.003 1.00 0.00 C ATOM 0 H LEU A 23 0.034 3.566 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.704 6.400 -6.856 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.708 4.538 -4.454 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.954 6.268 -4.317 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.735 4.307 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.381 4.930 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.922 4.202 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.161 5.964 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.238 6.223 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.018 7.309 -5.451 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.672 6.449 -6.970 1.00 0.00 H new ATOM 751 N CYS A 24 2.136 5.746 -6.611 1.00 0.00 N ATOM 752 CA CYS A 24 3.520 6.108 -6.322 1.00 0.00 C ATOM 753 C CYS A 24 3.996 7.305 -7.136 1.00 0.00 C ATOM 754 O CYS A 24 5.125 7.789 -6.861 1.00 0.00 O ATOM 755 CB CYS A 24 4.433 4.917 -6.571 1.00 0.00 C ATOM 756 SG CYS A 24 4.308 3.645 -5.285 1.00 0.00 S ATOM 757 OXT CYS A 24 3.261 7.738 -8.041 1.00 0.00 O ATOM 0 H CYS A 24 2.013 5.208 -7.469 1.00 0.00 H new ATOM 0 HA CYS A 24 3.562 6.396 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.188 4.474 -7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.465 5.264 -6.632 1.00 0.00 H new TER 762 CYS A 24