USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot 180:sc= -7.38! USER MOD Set 1.2: A 9 CYS SG : rot 150:sc= -1.88! USER MOD Set 1.3: A 39 CYS SG : rot 169:sc= -1.34 USER MOD Set 1.4: A 42 CYS SG : rot 170:sc= -1.24 USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= 1.26 (180deg=0.842) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 7 THR OG1 : rot 96:sc= -0.557 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.736 X(o=-0.74,f=-0.35) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 110:sc= 0.533 USER MOD Single : A 29 SER OG : rot 180:sc= 0.577 USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= -0.174 (180deg=-0.177) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.529 -7.811 2.256 1.00 0.00 N ATOM 40 CA LYS A 3 -0.392 -7.453 1.424 1.00 0.00 C ATOM 41 C LYS A 3 -0.892 -6.999 0.052 1.00 0.00 C ATOM 42 O LYS A 3 -1.487 -7.782 -0.687 1.00 0.00 O ATOM 43 CB LYS A 3 0.610 -8.608 1.362 1.00 0.00 C ATOM 44 CG LYS A 3 1.163 -8.929 2.752 1.00 0.00 C ATOM 45 CD LYS A 3 2.467 -8.172 3.012 1.00 0.00 C ATOM 46 CE LYS A 3 3.621 -8.777 2.211 1.00 0.00 C ATOM 47 NZ LYS A 3 4.738 -7.812 2.102 1.00 0.00 N ATOM 0 HA LYS A 3 0.150 -6.613 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.126 -9.492 0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.429 -8.348 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.427 -8.663 3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.337 -10.001 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.343 -7.123 2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.703 -8.202 4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.968 -9.690 2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.274 -9.055 1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.618 -8.323 1.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.537 -7.132 1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.845 -7.302 3.002 1.00 0.00 H new ATOM 60 N TYR A 4 -0.632 -5.735 -0.248 1.00 0.00 N ATOM 61 CA TYR A 4 -1.049 -5.167 -1.519 1.00 0.00 C ATOM 62 C TYR A 4 0.162 -4.730 -2.347 1.00 0.00 C ATOM 63 O TYR A 4 1.302 -5.017 -1.986 1.00 0.00 O ATOM 64 CB TYR A 4 -1.887 -3.934 -1.175 1.00 0.00 C ATOM 65 CG TYR A 4 -2.425 -3.927 0.257 1.00 0.00 C ATOM 66 CD1 TYR A 4 -1.595 -3.585 1.304 1.00 0.00 C ATOM 67 CD2 TYR A 4 -3.742 -4.264 0.501 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.101 -3.578 2.652 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.248 -4.257 1.849 1.00 0.00 C ATOM 70 CZ TYR A 4 -3.403 -3.915 2.858 1.00 0.00 C ATOM 71 OH TYR A 4 -3.881 -3.909 4.131 1.00 0.00 O ATOM 0 H TYR A 4 -0.138 -5.088 0.367 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.604 -5.900 -2.104 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.281 -3.041 -1.329 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.726 -3.873 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.565 -3.322 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.392 -4.533 -0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.462 -3.311 3.481 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.276 -4.518 2.054 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.826 -4.169 4.127 1.00 0.00 H new ATOM 81 N VAL A 5 -0.128 -4.044 -3.443 1.00 0.00 N ATOM 82 CA VAL A 5 0.922 -3.565 -4.326 1.00 0.00 C ATOM 83 C VAL A 5 0.459 -2.279 -5.013 1.00 0.00 C ATOM 84 O VAL A 5 -0.719 -2.135 -5.338 1.00 0.00 O ATOM 85 CB VAL A 5 1.315 -4.664 -5.316 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.349 -4.152 -6.321 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.831 -5.904 -4.583 1.00 0.00 C ATOM 0 H VAL A 5 -1.075 -3.809 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 5 1.819 -3.323 -3.756 1.00 0.00 H new ATOM 0 HB VAL A 5 0.421 -4.950 -5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.611 -4.952 -7.013 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.931 -3.313 -6.878 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.242 -3.825 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.103 -6.669 -5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.707 -5.638 -3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.051 -6.289 -3.926 1.00 0.00 H new ATOM 97 N CYS A 6 1.409 -1.378 -5.214 1.00 0.00 N ATOM 98 CA CYS A 6 1.112 -0.109 -5.856 1.00 0.00 C ATOM 99 C CYS A 6 0.156 -0.372 -7.021 1.00 0.00 C ATOM 100 O CYS A 6 -0.824 0.349 -7.200 1.00 0.00 O ATOM 101 CB CYS A 6 2.386 0.605 -6.313 1.00 0.00 C ATOM 102 SG CYS A 6 2.132 1.877 -7.604 1.00 0.00 S ATOM 0 H CYS A 6 2.385 -1.501 -4.944 1.00 0.00 H new ATOM 0 HA CYS A 6 0.635 0.561 -5.140 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.853 1.074 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.088 -0.139 -6.689 1.00 0.00 H new ATOM 0 HG CYS A 6 3.274 2.416 -7.912 1.00 0.00 H new ATOM 107 N THR A 7 0.475 -1.407 -7.784 1.00 0.00 N ATOM 108 CA THR A 7 -0.343 -1.775 -8.927 1.00 0.00 C ATOM 109 C THR A 7 -0.196 -0.738 -10.044 1.00 0.00 C ATOM 110 O THR A 7 -1.107 -0.556 -10.850 1.00 0.00 O ATOM 111 CB THR A 7 -1.784 -1.945 -8.442 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.680 -2.868 -7.362 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.665 -2.666 -9.465 1.00 0.00 C ATOM 0 H THR A 7 1.289 -2.003 -7.633 1.00 0.00 H new ATOM 0 HA THR A 7 -0.016 -2.721 -9.359 1.00 0.00 H new ATOM 0 HB THR A 7 -2.210 -0.966 -8.221 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.635 -2.377 -6.515 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.677 -2.761 -9.071 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.688 -2.094 -10.392 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.258 -3.658 -9.661 1.00 0.00 H new ATOM 121 N VAL A 8 0.957 -0.087 -10.054 1.00 0.00 N ATOM 122 CA VAL A 8 1.235 0.926 -11.058 1.00 0.00 C ATOM 123 C VAL A 8 2.711 0.854 -11.454 1.00 0.00 C ATOM 124 O VAL A 8 3.042 0.889 -12.638 1.00 0.00 O ATOM 125 CB VAL A 8 0.823 2.305 -10.538 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.592 3.280 -11.694 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.417 2.207 -9.647 1.00 0.00 C ATOM 0 H VAL A 8 1.710 -0.241 -9.383 1.00 0.00 H new ATOM 0 HA VAL A 8 0.647 0.743 -11.958 1.00 0.00 H new ATOM 0 HB VAL A 8 1.641 2.693 -9.931 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.300 4.252 -11.297 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.511 3.384 -12.271 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.200 2.899 -12.339 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.689 3.201 -9.291 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.244 1.788 -10.220 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.203 1.562 -8.795 1.00 0.00 H new ATOM 137 N CYS A 9 3.559 0.754 -10.441 1.00 0.00 N ATOM 138 CA CYS A 9 4.992 0.676 -10.669 1.00 0.00 C ATOM 139 C CYS A 9 5.514 -0.604 -10.012 1.00 0.00 C ATOM 140 O CYS A 9 6.225 -1.384 -10.644 1.00 0.00 O ATOM 141 CB CYS A 9 5.716 1.920 -10.149 1.00 0.00 C ATOM 142 SG CYS A 9 6.067 1.910 -8.353 1.00 0.00 S ATOM 0 H CYS A 9 3.281 0.725 -9.460 1.00 0.00 H new ATOM 0 HA CYS A 9 5.191 0.641 -11.740 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.657 2.027 -10.688 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.113 2.798 -10.382 1.00 0.00 H new ATOM 0 HG CYS A 9 7.150 2.590 -8.119 1.00 0.00 H new ATOM 147 N GLY A 10 5.141 -0.779 -8.753 1.00 0.00 N ATOM 148 CA GLY A 10 5.563 -1.951 -8.004 1.00 0.00 C ATOM 149 C GLY A 10 6.061 -1.561 -6.611 1.00 0.00 C ATOM 150 O GLY A 10 7.152 -1.012 -6.469 1.00 0.00 O ATOM 0 H GLY A 10 4.551 -0.129 -8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.731 -2.649 -7.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.355 -2.468 -8.546 1.00 0.00 H new ATOM 154 N TYR A 11 5.236 -1.861 -5.618 1.00 0.00 N ATOM 155 CA TYR A 11 5.579 -1.549 -4.241 1.00 0.00 C ATOM 156 C TYR A 11 4.602 -2.213 -3.269 1.00 0.00 C ATOM 157 O TYR A 11 3.468 -1.761 -3.117 1.00 0.00 O ATOM 158 CB TYR A 11 5.457 -0.030 -4.110 1.00 0.00 C ATOM 159 CG TYR A 11 6.011 0.528 -2.797 1.00 0.00 C ATOM 160 CD1 TYR A 11 7.338 0.334 -2.470 1.00 0.00 C ATOM 161 CD2 TYR A 11 5.184 1.226 -1.940 1.00 0.00 C ATOM 162 CE1 TYR A 11 7.859 0.859 -1.235 1.00 0.00 C ATOM 163 CE2 TYR A 11 5.705 1.751 -0.705 1.00 0.00 C ATOM 164 CZ TYR A 11 7.017 1.541 -0.413 1.00 0.00 C ATOM 165 OH TYR A 11 7.509 2.037 0.754 1.00 0.00 O ATOM 0 H TYR A 11 4.332 -2.317 -5.740 1.00 0.00 H new ATOM 0 HA TYR A 11 6.580 -1.910 -4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.981 0.439 -4.942 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.407 0.249 -4.197 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.985 -0.212 -3.141 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.146 1.378 -2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.895 0.715 -0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.069 2.299 -0.026 1.00 0.00 H new ATOM 0 HH TYR A 11 6.795 2.501 1.239 1.00 0.00 H new ATOM 175 N GLU A 12 5.077 -3.275 -2.635 1.00 0.00 N ATOM 176 CA GLU A 12 4.260 -4.005 -1.681 1.00 0.00 C ATOM 177 C GLU A 12 4.292 -3.315 -0.316 1.00 0.00 C ATOM 178 O GLU A 12 5.349 -3.201 0.301 1.00 0.00 O ATOM 179 CB GLU A 12 4.716 -5.462 -1.570 1.00 0.00 C ATOM 180 CG GLU A 12 6.129 -5.551 -0.991 1.00 0.00 C ATOM 181 CD GLU A 12 7.004 -6.490 -1.824 1.00 0.00 C ATOM 182 OE1 GLU A 12 7.470 -6.106 -2.907 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.196 -7.657 -1.308 1.00 0.00 O ATOM 0 H GLU A 12 6.018 -3.647 -2.764 1.00 0.00 H new ATOM 0 HA GLU A 12 3.231 -4.007 -2.041 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.024 -6.016 -0.936 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.692 -5.930 -2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.578 -4.558 -0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.083 -5.908 0.038 1.00 0.00 H new ATOM 191 N TYR A 13 3.119 -2.873 0.115 1.00 0.00 N ATOM 192 CA TYR A 13 3.000 -2.198 1.396 1.00 0.00 C ATOM 193 C TYR A 13 2.604 -3.181 2.500 1.00 0.00 C ATOM 194 O TYR A 13 1.687 -3.981 2.324 1.00 0.00 O ATOM 195 CB TYR A 13 1.884 -1.165 1.226 1.00 0.00 C ATOM 196 CG TYR A 13 1.284 -0.673 2.544 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.023 0.143 3.376 1.00 0.00 C ATOM 198 CD2 TYR A 13 0.004 -1.046 2.902 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.458 0.606 4.618 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.560 -0.584 4.143 1.00 0.00 C ATOM 201 CZ TYR A 13 0.195 0.220 4.940 1.00 0.00 C ATOM 202 OH TYR A 13 -0.338 0.657 6.112 1.00 0.00 O ATOM 0 H TYR A 13 2.244 -2.969 -0.400 1.00 0.00 H new ATOM 0 HA TYR A 13 3.950 -1.745 1.680 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.276 -0.310 0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.091 -1.599 0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.025 0.435 3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.574 -1.685 2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.025 1.245 5.278 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.560 -0.869 4.435 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.247 0.303 6.210 1.00 0.00 H new ATOM 212 N ASP A 14 3.316 -3.088 3.614 1.00 0.00 N ATOM 213 CA ASP A 14 3.051 -3.959 4.746 1.00 0.00 C ATOM 214 C ASP A 14 2.162 -3.225 5.752 1.00 0.00 C ATOM 215 O ASP A 14 2.589 -2.248 6.365 1.00 0.00 O ATOM 216 CB ASP A 14 4.348 -4.348 5.457 1.00 0.00 C ATOM 217 CG ASP A 14 4.868 -5.750 5.133 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.361 -6.009 4.025 1.00 0.00 O ATOM 219 OD2 ASP A 14 4.749 -6.610 6.088 1.00 0.00 O ATOM 0 H ASP A 14 4.076 -2.423 3.756 1.00 0.00 H new ATOM 0 HA ASP A 14 2.561 -4.858 4.372 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.119 -3.622 5.197 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.191 -4.275 6.533 1.00 0.00 H new ATOM 225 N PRO A 15 0.910 -3.736 5.893 1.00 0.00 N ATOM 226 CA PRO A 15 -0.042 -3.140 6.814 1.00 0.00 C ATOM 227 C PRO A 15 0.302 -3.491 8.263 1.00 0.00 C ATOM 228 O PRO A 15 0.065 -2.696 9.171 1.00 0.00 O ATOM 229 CB PRO A 15 -1.397 -3.674 6.380 1.00 0.00 C ATOM 230 CG PRO A 15 -1.109 -4.905 5.535 1.00 0.00 C ATOM 231 CD PRO A 15 0.370 -4.892 5.183 1.00 0.00 C ATOM 0 HA PRO A 15 -0.030 -2.050 6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.011 -3.928 7.244 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.946 -2.927 5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.363 -5.812 6.083 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.717 -4.898 4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.860 -5.814 5.497 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.520 -4.802 4.107 1.00 0.00 H new ATOM 239 N ALA A 16 0.857 -4.682 8.434 1.00 0.00 N ATOM 240 CA ALA A 16 1.237 -5.147 9.757 1.00 0.00 C ATOM 241 C ALA A 16 2.480 -4.388 10.223 1.00 0.00 C ATOM 242 O ALA A 16 2.859 -4.466 11.391 1.00 0.00 O ATOM 243 CB ALA A 16 1.457 -6.661 9.722 1.00 0.00 C ATOM 0 H ALA A 16 1.053 -5.339 7.678 1.00 0.00 H new ATOM 0 HA ALA A 16 0.442 -4.949 10.476 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.742 -7.010 10.714 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.536 -7.156 9.414 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.250 -6.897 9.013 1.00 0.00 H new ATOM 249 N GLU A 17 3.081 -3.669 9.286 1.00 0.00 N ATOM 250 CA GLU A 17 4.275 -2.896 9.586 1.00 0.00 C ATOM 251 C GLU A 17 3.940 -1.404 9.641 1.00 0.00 C ATOM 252 O GLU A 17 4.176 -0.749 10.655 1.00 0.00 O ATOM 253 CB GLU A 17 5.379 -3.173 8.563 1.00 0.00 C ATOM 254 CG GLU A 17 6.678 -2.465 8.954 1.00 0.00 C ATOM 255 CD GLU A 17 7.332 -3.145 10.158 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.026 -4.310 10.455 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.188 -2.420 10.796 1.00 0.00 O ATOM 0 H GLU A 17 2.764 -3.605 8.319 1.00 0.00 H new ATOM 0 HA GLU A 17 4.647 -3.202 10.564 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.553 -4.247 8.492 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.059 -2.836 7.577 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.368 -2.470 8.110 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.471 -1.421 9.190 1.00 0.00 H new ATOM 265 N GLY A 18 3.396 -0.911 8.538 1.00 0.00 N ATOM 266 CA GLY A 18 3.027 0.491 8.448 1.00 0.00 C ATOM 267 C GLY A 18 3.794 1.189 7.323 1.00 0.00 C ATOM 268 O GLY A 18 3.927 0.646 6.228 1.00 0.00 O ATOM 0 H GLY A 18 3.202 -1.458 7.699 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.955 0.578 8.270 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.234 0.987 9.396 1.00 0.00 H new ATOM 272 N ASP A 19 4.278 2.383 7.633 1.00 0.00 N ATOM 273 CA ASP A 19 5.028 3.161 6.661 1.00 0.00 C ATOM 274 C ASP A 19 5.448 4.490 7.293 1.00 0.00 C ATOM 275 O ASP A 19 4.602 5.270 7.727 1.00 0.00 O ATOM 276 CB ASP A 19 4.177 3.471 5.429 1.00 0.00 C ATOM 277 CG ASP A 19 4.934 3.456 4.099 1.00 0.00 C ATOM 278 OD1 ASP A 19 6.134 3.767 4.044 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.233 3.101 3.076 1.00 0.00 O ATOM 0 H ASP A 19 4.166 2.830 8.543 1.00 0.00 H new ATOM 0 HA ASP A 19 5.898 2.577 6.360 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.365 2.746 5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.721 4.452 5.559 1.00 0.00 H new ATOM 285 N PRO A 20 6.789 4.712 7.326 1.00 0.00 N ATOM 286 CA PRO A 20 7.331 5.933 7.897 1.00 0.00 C ATOM 287 C PRO A 20 7.122 7.120 6.954 1.00 0.00 C ATOM 288 O PRO A 20 6.866 8.236 7.403 1.00 0.00 O ATOM 289 CB PRO A 20 8.799 5.630 8.154 1.00 0.00 C ATOM 290 CG PRO A 20 9.131 4.421 7.294 1.00 0.00 C ATOM 291 CD PRO A 20 7.821 3.811 6.822 1.00 0.00 C ATOM 0 HA PRO A 20 6.830 6.223 8.821 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.426 6.482 7.889 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.976 5.420 9.209 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.744 4.715 6.442 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.707 3.693 7.865 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.787 3.739 5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.691 2.802 7.213 1.00 0.00 H new ATOM 299 N ASP A 21 7.240 6.838 5.665 1.00 0.00 N ATOM 300 CA ASP A 21 7.067 7.868 4.655 1.00 0.00 C ATOM 301 C ASP A 21 5.879 8.754 5.035 1.00 0.00 C ATOM 302 O ASP A 21 5.997 9.978 5.064 1.00 0.00 O ATOM 303 CB ASP A 21 6.779 7.253 3.284 1.00 0.00 C ATOM 304 CG ASP A 21 7.323 8.044 2.093 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.380 7.713 1.535 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.605 9.054 1.736 1.00 0.00 O ATOM 0 H ASP A 21 7.453 5.911 5.297 1.00 0.00 H new ATOM 0 HA ASP A 21 7.989 8.448 4.603 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.201 6.249 3.257 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.700 7.148 3.169 1.00 0.00 H new ATOM 312 N ASN A 22 4.761 8.101 5.315 1.00 0.00 N ATOM 313 CA ASN A 22 3.552 8.815 5.692 1.00 0.00 C ATOM 314 C ASN A 22 3.256 8.562 7.171 1.00 0.00 C ATOM 315 O ASN A 22 2.096 8.498 7.574 1.00 0.00 O ATOM 316 CB ASN A 22 2.350 8.329 4.879 1.00 0.00 C ATOM 317 CG ASN A 22 2.306 9.005 3.508 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.482 9.863 3.236 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.235 8.572 2.661 1.00 0.00 N ATOM 0 H ASN A 22 4.666 7.086 5.289 1.00 0.00 H new ATOM 0 HA ASN A 22 3.713 9.876 5.500 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.405 7.248 4.754 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.429 8.541 5.423 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.288 8.961 1.720 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.895 7.851 2.953 1.00 0.00 H new ATOM 326 N GLY A 23 4.326 8.426 7.941 1.00 0.00 N ATOM 327 CA GLY A 23 4.195 8.182 9.368 1.00 0.00 C ATOM 328 C GLY A 23 3.013 7.255 9.659 1.00 0.00 C ATOM 329 O GLY A 23 1.884 7.715 9.817 1.00 0.00 O ATOM 0 H GLY A 23 5.287 8.480 7.604 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.114 7.737 9.750 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.057 9.128 9.891 1.00 0.00 H new ATOM 333 N VAL A 24 3.315 5.966 9.722 1.00 0.00 N ATOM 334 CA VAL A 24 2.292 4.971 9.992 1.00 0.00 C ATOM 335 C VAL A 24 2.812 3.980 11.035 1.00 0.00 C ATOM 336 O VAL A 24 4.021 3.837 11.211 1.00 0.00 O ATOM 337 CB VAL A 24 1.862 4.295 8.688 1.00 0.00 C ATOM 338 CG1 VAL A 24 1.152 2.968 8.966 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.979 5.225 7.853 1.00 0.00 C ATOM 0 H VAL A 24 4.253 5.588 9.591 1.00 0.00 H new ATOM 0 HA VAL A 24 1.402 5.443 10.407 1.00 0.00 H new ATOM 0 HB VAL A 24 2.761 4.079 8.111 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.857 2.509 8.023 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.827 2.299 9.500 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.266 3.150 9.574 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.688 4.720 6.932 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.087 5.487 8.421 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.533 6.132 7.610 1.00 0.00 H new ATOM 349 N LYS A 25 1.874 3.323 11.701 1.00 0.00 N ATOM 350 CA LYS A 25 2.223 2.350 12.722 1.00 0.00 C ATOM 351 C LYS A 25 1.903 0.944 12.212 1.00 0.00 C ATOM 352 O LYS A 25 1.110 0.781 11.285 1.00 0.00 O ATOM 353 CB LYS A 25 1.538 2.695 14.046 1.00 0.00 C ATOM 354 CG LYS A 25 0.022 2.519 13.941 1.00 0.00 C ATOM 355 CD LYS A 25 -0.700 3.337 15.014 1.00 0.00 C ATOM 356 CE LYS A 25 -2.021 3.896 14.481 1.00 0.00 C ATOM 357 NZ LYS A 25 -2.787 4.542 15.570 1.00 0.00 N ATOM 0 H LYS A 25 0.872 3.445 11.553 1.00 0.00 H new ATOM 0 HA LYS A 25 3.293 2.379 12.926 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.928 2.056 14.839 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.770 3.724 14.322 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.316 2.830 12.953 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.234 1.465 14.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.891 2.711 15.886 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.061 4.156 15.343 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.824 4.618 13.689 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.611 3.093 14.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.681 4.916 15.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.991 3.843 16.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.228 5.322 15.972 1.00 0.00 H new ATOM 370 N PRO A 26 2.552 -0.063 12.855 1.00 0.00 N ATOM 371 CA PRO A 26 2.344 -1.450 12.476 1.00 0.00 C ATOM 372 C PRO A 26 0.989 -1.958 12.975 1.00 0.00 C ATOM 373 O PRO A 26 0.512 -1.534 14.026 1.00 0.00 O ATOM 374 CB PRO A 26 3.519 -2.203 13.079 1.00 0.00 C ATOM 375 CG PRO A 26 4.087 -1.295 14.157 1.00 0.00 C ATOM 376 CD PRO A 26 3.497 0.092 13.957 1.00 0.00 C ATOM 0 HA PRO A 26 2.310 -1.590 11.396 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.198 -3.156 13.500 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.270 -2.427 12.321 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.838 -1.676 15.147 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.175 -1.260 14.093 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.998 0.444 14.860 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.271 0.821 13.716 1.00 0.00 H new ATOM 384 N GLY A 27 0.408 -2.859 12.197 1.00 0.00 N ATOM 385 CA GLY A 27 -0.882 -3.429 12.546 1.00 0.00 C ATOM 386 C GLY A 27 -2.025 -2.613 11.938 1.00 0.00 C ATOM 387 O GLY A 27 -3.194 -2.871 12.219 1.00 0.00 O ATOM 0 H GLY A 27 0.807 -3.209 11.326 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.937 -4.458 12.191 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.989 -3.459 13.630 1.00 0.00 H new ATOM 391 N THR A 28 -1.646 -1.646 11.116 1.00 0.00 N ATOM 392 CA THR A 28 -2.625 -0.790 10.466 1.00 0.00 C ATOM 393 C THR A 28 -3.089 -1.417 9.150 1.00 0.00 C ATOM 394 O THR A 28 -2.550 -2.434 8.718 1.00 0.00 O ATOM 395 CB THR A 28 -2.000 0.596 10.293 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.767 1.041 11.626 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.989 1.616 9.726 1.00 0.00 C ATOM 0 H THR A 28 -0.675 -1.436 10.885 1.00 0.00 H new ATOM 0 HA THR A 28 -3.524 -0.683 11.073 1.00 0.00 H new ATOM 0 HB THR A 28 -1.134 0.525 9.634 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.803 1.052 11.803 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.496 2.583 9.623 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.338 1.281 8.749 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.839 1.713 10.401 1.00 0.00 H new ATOM 405 N SER A 29 -4.085 -0.782 8.549 1.00 0.00 N ATOM 406 CA SER A 29 -4.628 -1.264 7.290 1.00 0.00 C ATOM 407 C SER A 29 -4.679 -0.124 6.271 1.00 0.00 C ATOM 408 O SER A 29 -4.798 1.042 6.644 1.00 0.00 O ATOM 409 CB SER A 29 -6.022 -1.863 7.486 1.00 0.00 C ATOM 410 OG SER A 29 -6.867 -1.628 6.363 1.00 0.00 O ATOM 0 H SER A 29 -4.530 0.062 8.910 1.00 0.00 H new ATOM 0 HA SER A 29 -3.973 -2.050 6.913 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.935 -2.936 7.656 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.478 -1.435 8.379 1.00 0.00 H new ATOM 0 HG SER A 29 -7.747 -2.027 6.527 1.00 0.00 H new ATOM 416 N PHE A 30 -4.587 -0.501 5.004 1.00 0.00 N ATOM 417 CA PHE A 30 -4.621 0.476 3.929 1.00 0.00 C ATOM 418 C PHE A 30 -5.997 1.136 3.831 1.00 0.00 C ATOM 419 O PHE A 30 -6.123 2.244 3.312 1.00 0.00 O ATOM 420 CB PHE A 30 -4.338 -0.281 2.629 1.00 0.00 C ATOM 421 CG PHE A 30 -3.779 0.597 1.508 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.626 1.261 0.677 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.434 0.713 1.341 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.107 2.076 -0.364 1.00 0.00 C ATOM 425 CE2 PHE A 30 -1.914 1.527 0.301 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.762 2.191 -0.530 1.00 0.00 C ATOM 0 H PHE A 30 -4.489 -1.469 4.698 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.885 1.259 4.114 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.631 -1.084 2.835 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.260 -0.749 2.285 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.694 1.169 0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.761 0.185 2.000 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.780 2.604 -1.023 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.846 1.619 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.367 2.810 -1.322 1.00 0.00 H new ATOM 436 N ASP A 31 -6.995 0.429 4.340 1.00 0.00 N ATOM 437 CA ASP A 31 -8.358 0.933 4.317 1.00 0.00 C ATOM 438 C ASP A 31 -8.510 2.028 5.374 1.00 0.00 C ATOM 439 O ASP A 31 -9.506 2.750 5.387 1.00 0.00 O ATOM 440 CB ASP A 31 -9.361 -0.177 4.638 1.00 0.00 C ATOM 441 CG ASP A 31 -10.799 0.104 4.197 1.00 0.00 C ATOM 442 OD1 ASP A 31 -11.064 1.060 3.453 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.681 -0.719 4.656 1.00 0.00 O ATOM 0 H ASP A 31 -6.887 -0.489 4.771 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.557 1.321 3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.025 -1.099 4.163 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.354 -0.352 5.714 1.00 0.00 H new ATOM 449 N ASP A 32 -7.507 2.118 6.236 1.00 0.00 N ATOM 450 CA ASP A 32 -7.517 3.113 7.294 1.00 0.00 C ATOM 451 C ASP A 32 -6.498 4.207 6.969 1.00 0.00 C ATOM 452 O ASP A 32 -6.399 5.201 7.687 1.00 0.00 O ATOM 453 CB ASP A 32 -7.131 2.491 8.638 1.00 0.00 C ATOM 454 CG ASP A 32 -8.233 2.510 9.699 1.00 0.00 C ATOM 455 OD1 ASP A 32 -9.157 1.684 9.675 1.00 0.00 O ATOM 456 OD2 ASP A 32 -8.115 3.434 10.591 1.00 0.00 O ATOM 0 H ASP A 32 -6.682 1.518 6.223 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.525 3.523 7.362 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.827 1.458 8.469 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.261 3.019 9.029 1.00 0.00 H new ATOM 462 N LEU A 33 -5.766 3.987 5.887 1.00 0.00 N ATOM 463 CA LEU A 33 -4.758 4.942 5.458 1.00 0.00 C ATOM 464 C LEU A 33 -5.426 6.288 5.172 1.00 0.00 C ATOM 465 O LEU A 33 -6.644 6.360 5.017 1.00 0.00 O ATOM 466 CB LEU A 33 -3.963 4.386 4.275 1.00 0.00 C ATOM 467 CG LEU A 33 -2.767 3.499 4.628 1.00 0.00 C ATOM 468 CD1 LEU A 33 -2.207 2.813 3.381 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.695 4.296 5.374 1.00 0.00 C ATOM 0 H LEU A 33 -5.851 3.161 5.294 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.030 5.110 6.251 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.642 3.812 3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.605 5.224 3.678 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.111 2.713 5.301 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.358 2.189 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.981 2.193 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.883 3.568 2.665 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.856 3.642 5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.348 5.116 4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.116 4.698 6.296 1.00 0.00 H new ATOM 481 N PRO A 34 -4.578 7.349 5.110 1.00 0.00 N ATOM 482 CA PRO A 34 -5.073 8.689 4.846 1.00 0.00 C ATOM 483 C PRO A 34 -5.444 8.855 3.371 1.00 0.00 C ATOM 484 O PRO A 34 -5.090 8.020 2.540 1.00 0.00 O ATOM 485 CB PRO A 34 -3.952 9.617 5.284 1.00 0.00 C ATOM 486 CG PRO A 34 -2.699 8.758 5.342 1.00 0.00 C ATOM 487 CD PRO A 34 -3.130 7.301 5.289 1.00 0.00 C ATOM 0 HA PRO A 34 -5.991 8.912 5.389 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.829 10.440 4.580 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.168 10.059 6.257 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.037 8.991 4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.141 8.958 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.647 6.775 4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.861 6.775 6.205 1.00 0.00 H new ATOM 495 N ALA A 35 -6.153 9.939 3.090 1.00 0.00 N ATOM 496 CA ALA A 35 -6.576 10.225 1.730 1.00 0.00 C ATOM 497 C ALA A 35 -5.483 11.025 1.018 1.00 0.00 C ATOM 498 O ALA A 35 -5.723 11.608 -0.038 1.00 0.00 O ATOM 499 CB ALA A 35 -7.915 10.964 1.756 1.00 0.00 C ATOM 0 H ALA A 35 -6.445 10.630 3.782 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.725 9.300 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.232 11.178 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.664 10.342 2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.804 11.899 2.305 1.00 0.00 H new ATOM 505 N ASP A 36 -4.305 11.028 1.626 1.00 0.00 N ATOM 506 CA ASP A 36 -3.175 11.747 1.064 1.00 0.00 C ATOM 507 C ASP A 36 -1.986 10.794 0.928 1.00 0.00 C ATOM 508 O ASP A 36 -0.880 11.218 0.595 1.00 0.00 O ATOM 509 CB ASP A 36 -2.752 12.904 1.971 1.00 0.00 C ATOM 510 CG ASP A 36 -2.582 14.251 1.264 1.00 0.00 C ATOM 511 OD1 ASP A 36 -2.259 14.308 0.068 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.798 15.286 2.003 1.00 0.00 O ATOM 0 H ASP A 36 -4.109 10.544 2.502 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.475 12.141 0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.494 13.017 2.761 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.810 12.642 2.453 1.00 0.00 H new ATOM 518 N TRP A 37 -2.253 9.524 1.194 1.00 0.00 N ATOM 519 CA TRP A 37 -1.219 8.507 1.106 1.00 0.00 C ATOM 520 C TRP A 37 -1.134 8.044 -0.349 1.00 0.00 C ATOM 521 O TRP A 37 -2.157 7.818 -0.993 1.00 0.00 O ATOM 522 CB TRP A 37 -1.493 7.361 2.083 1.00 0.00 C ATOM 523 CG TRP A 37 -0.338 6.365 2.213 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.548 6.255 3.211 1.00 0.00 C ATOM 525 CD2 TRP A 37 0.019 5.336 1.266 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.448 5.235 2.978 1.00 0.00 N ATOM 527 CE2 TRP A 37 1.116 4.658 1.758 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.564 4.989 0.035 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.724 3.592 1.084 1.00 0.00 C ATOM 530 CZ3 TRP A 37 0.055 3.922 -0.626 1.00 0.00 C ATOM 531 CH2 TRP A 37 1.160 3.229 -0.144 1.00 0.00 C ATOM 0 H TRP A 37 -3.171 9.176 1.471 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.251 8.914 1.399 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.711 7.779 3.066 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.386 6.826 1.759 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.557 6.885 4.088 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.216 4.956 3.589 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.422 5.505 -0.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.582 3.077 1.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.354 3.615 -1.577 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.581 2.414 -0.715 1.00 0.00 H new ATOM 542 N VAL A 38 0.096 7.916 -0.825 1.00 0.00 N ATOM 543 CA VAL A 38 0.328 7.484 -2.193 1.00 0.00 C ATOM 544 C VAL A 38 1.667 6.747 -2.270 1.00 0.00 C ATOM 545 O VAL A 38 2.613 7.096 -1.566 1.00 0.00 O ATOM 546 CB VAL A 38 0.251 8.683 -3.140 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.112 9.371 -3.044 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.385 9.673 -2.866 1.00 0.00 C ATOM 0 H VAL A 38 0.942 8.104 -0.288 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.447 6.786 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 38 0.369 8.313 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.140 10.220 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.896 8.663 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.272 9.721 -2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.306 10.516 -3.553 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.313 10.034 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.344 9.176 -3.010 1.00 0.00 H new ATOM 558 N CYS A 39 1.703 5.741 -3.131 1.00 0.00 N ATOM 559 CA CYS A 39 2.909 4.951 -3.309 1.00 0.00 C ATOM 560 C CYS A 39 4.115 5.887 -3.210 1.00 0.00 C ATOM 561 O CYS A 39 4.397 6.643 -4.139 1.00 0.00 O ATOM 562 CB CYS A 39 2.891 4.181 -4.631 1.00 0.00 C ATOM 563 SG CYS A 39 4.518 3.533 -5.164 1.00 0.00 S ATOM 0 H CYS A 39 0.916 5.455 -3.713 1.00 0.00 H new ATOM 0 HA CYS A 39 2.971 4.196 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.195 3.347 -4.540 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.503 4.836 -5.411 1.00 0.00 H new ATOM 0 HG CYS A 39 4.354 2.717 -6.163 1.00 0.00 H new ATOM 568 N PRO A 40 4.813 5.804 -2.046 1.00 0.00 N ATOM 569 CA PRO A 40 5.982 6.635 -1.813 1.00 0.00 C ATOM 570 C PRO A 40 7.185 6.125 -2.611 1.00 0.00 C ATOM 571 O PRO A 40 8.285 6.007 -2.074 1.00 0.00 O ATOM 572 CB PRO A 40 6.204 6.590 -0.310 1.00 0.00 C ATOM 573 CG PRO A 40 5.442 5.373 0.188 1.00 0.00 C ATOM 574 CD PRO A 40 4.509 4.921 -0.924 1.00 0.00 C ATOM 0 HA PRO A 40 5.842 7.662 -2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.265 6.510 -0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.840 7.500 0.166 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.133 4.573 0.456 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.875 5.619 1.086 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.681 3.877 -1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.465 5.007 -0.624 1.00 0.00 H new ATOM 582 N VAL A 41 6.933 5.836 -3.879 1.00 0.00 N ATOM 583 CA VAL A 41 7.981 5.341 -4.755 1.00 0.00 C ATOM 584 C VAL A 41 7.853 6.011 -6.125 1.00 0.00 C ATOM 585 O VAL A 41 8.819 6.575 -6.637 1.00 0.00 O ATOM 586 CB VAL A 41 7.924 3.814 -4.829 1.00 0.00 C ATOM 587 CG1 VAL A 41 9.189 3.249 -5.480 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.703 3.206 -3.443 1.00 0.00 C ATOM 0 H VAL A 41 6.019 5.935 -4.321 1.00 0.00 H new ATOM 0 HA VAL A 41 8.963 5.597 -4.358 1.00 0.00 H new ATOM 0 HB VAL A 41 7.074 3.540 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.123 2.162 -5.520 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.286 3.644 -6.491 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.061 3.538 -4.893 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.666 2.120 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.523 3.493 -2.785 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.762 3.571 -3.031 1.00 0.00 H new ATOM 598 N CYS A 42 6.653 5.927 -6.679 1.00 0.00 N ATOM 599 CA CYS A 42 6.386 6.518 -7.980 1.00 0.00 C ATOM 600 C CYS A 42 5.421 7.690 -7.786 1.00 0.00 C ATOM 601 O CYS A 42 5.580 8.738 -8.408 1.00 0.00 O ATOM 602 CB CYS A 42 5.839 5.486 -8.968 1.00 0.00 C ATOM 603 SG CYS A 42 4.048 5.145 -8.810 1.00 0.00 S ATOM 0 H CYS A 42 5.854 5.459 -6.251 1.00 0.00 H new ATOM 0 HA CYS A 42 7.317 6.883 -8.415 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.040 5.832 -9.982 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.385 4.552 -8.836 1.00 0.00 H new ATOM 0 HG CYS A 42 3.652 4.428 -9.820 1.00 0.00 H new ATOM 608 N GLY A 43 4.442 7.472 -6.920 1.00 0.00 N ATOM 609 CA GLY A 43 3.452 8.496 -6.636 1.00 0.00 C ATOM 610 C GLY A 43 2.039 7.991 -6.934 1.00 0.00 C ATOM 611 O GLY A 43 1.108 8.783 -7.068 1.00 0.00 O ATOM 0 H GLY A 43 4.314 6.601 -6.406 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.522 8.794 -5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.659 9.383 -7.235 1.00 0.00 H new ATOM 615 N ALA A 44 1.924 6.674 -7.029 1.00 0.00 N ATOM 616 CA ALA A 44 0.640 6.054 -7.309 1.00 0.00 C ATOM 617 C ALA A 44 -0.338 6.385 -6.180 1.00 0.00 C ATOM 618 O ALA A 44 0.039 6.390 -5.009 1.00 0.00 O ATOM 619 CB ALA A 44 0.831 4.547 -7.493 1.00 0.00 C ATOM 0 H ALA A 44 2.699 6.020 -6.917 1.00 0.00 H new ATOM 0 HA ALA A 44 0.218 6.445 -8.235 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.132 4.081 -7.703 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.511 4.365 -8.325 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.250 4.119 -6.582 1.00 0.00 H new ATOM 625 N PRO A 45 -1.608 6.660 -6.582 1.00 0.00 N ATOM 626 CA PRO A 45 -2.643 6.990 -5.617 1.00 0.00 C ATOM 627 C PRO A 45 -3.113 5.742 -4.868 1.00 0.00 C ATOM 628 O PRO A 45 -3.214 4.664 -5.452 1.00 0.00 O ATOM 629 CB PRO A 45 -3.746 7.645 -6.433 1.00 0.00 C ATOM 630 CG PRO A 45 -3.494 7.239 -7.876 1.00 0.00 C ATOM 631 CD PRO A 45 -2.090 6.663 -7.960 1.00 0.00 C ATOM 0 HA PRO A 45 -2.291 7.663 -4.835 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.729 7.312 -6.100 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.722 8.729 -6.322 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.229 6.502 -8.199 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.594 8.099 -8.538 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.099 5.657 -8.379 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.451 7.269 -8.602 1.00 0.00 H new ATOM 639 N LYS A 46 -3.389 5.929 -3.585 1.00 0.00 N ATOM 640 CA LYS A 46 -3.846 4.832 -2.750 1.00 0.00 C ATOM 641 C LYS A 46 -5.070 4.180 -3.397 1.00 0.00 C ATOM 642 O LYS A 46 -5.423 3.049 -3.066 1.00 0.00 O ATOM 643 CB LYS A 46 -4.091 5.314 -1.319 1.00 0.00 C ATOM 644 CG LYS A 46 -5.376 6.139 -1.230 1.00 0.00 C ATOM 645 CD LYS A 46 -6.524 5.307 -0.655 1.00 0.00 C ATOM 646 CE LYS A 46 -6.765 5.648 0.817 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.233 4.580 1.691 1.00 0.00 N ATOM 0 H LYS A 46 -3.305 6.824 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.076 4.064 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.158 4.457 -0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.245 5.915 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.207 7.015 -0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.647 6.504 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.433 5.490 -1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.294 4.246 -0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.286 6.597 1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.833 5.775 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.250 4.900 2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.819 3.727 1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.254 4.361 1.415 1.00 0.00 H new ATOM 660 N SER A 47 -5.684 4.922 -4.308 1.00 0.00 N ATOM 661 CA SER A 47 -6.861 4.430 -5.004 1.00 0.00 C ATOM 662 C SER A 47 -6.449 3.429 -6.085 1.00 0.00 C ATOM 663 O SER A 47 -7.253 2.599 -6.506 1.00 0.00 O ATOM 664 CB SER A 47 -7.656 5.582 -5.621 1.00 0.00 C ATOM 665 OG SER A 47 -8.807 5.911 -4.848 1.00 0.00 O ATOM 0 H SER A 47 -5.388 5.860 -4.580 1.00 0.00 H new ATOM 0 HA SER A 47 -7.503 3.928 -4.280 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.015 6.459 -5.708 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.963 5.310 -6.631 1.00 0.00 H new ATOM 0 HG SER A 47 -9.286 6.652 -5.274 1.00 0.00 H new ATOM 671 N GLU A 48 -5.197 3.541 -6.504 1.00 0.00 N ATOM 672 CA GLU A 48 -4.669 2.657 -7.529 1.00 0.00 C ATOM 673 C GLU A 48 -3.931 1.481 -6.886 1.00 0.00 C ATOM 674 O GLU A 48 -3.041 0.892 -7.498 1.00 0.00 O ATOM 675 CB GLU A 48 -3.755 3.417 -8.492 1.00 0.00 C ATOM 676 CG GLU A 48 -4.568 4.331 -9.412 1.00 0.00 C ATOM 677 CD GLU A 48 -3.648 5.205 -10.267 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.650 4.708 -10.810 1.00 0.00 O ATOM 679 OE2 GLU A 48 -4.002 6.442 -10.360 1.00 0.00 O ATOM 0 H GLU A 48 -4.533 4.231 -6.152 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.505 2.264 -8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.037 4.010 -7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.182 2.709 -9.091 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.207 3.728 -10.058 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.225 4.963 -8.815 1.00 0.00 H new ATOM 687 N PHE A 49 -4.327 1.174 -5.659 1.00 0.00 N ATOM 688 CA PHE A 49 -3.714 0.080 -4.926 1.00 0.00 C ATOM 689 C PHE A 49 -4.691 -1.087 -4.766 1.00 0.00 C ATOM 690 O PHE A 49 -5.857 -0.884 -4.433 1.00 0.00 O ATOM 691 CB PHE A 49 -3.349 0.618 -3.542 1.00 0.00 C ATOM 692 CG PHE A 49 -1.881 1.027 -3.400 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.471 2.249 -3.834 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.987 0.168 -2.841 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.109 2.628 -3.703 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.375 0.548 -2.710 1.00 0.00 C ATOM 697 CZ PHE A 49 0.785 1.770 -3.144 1.00 0.00 C ATOM 0 H PHE A 49 -5.065 1.664 -5.154 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.839 -0.285 -5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.979 1.480 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.577 -0.143 -2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.181 2.931 -4.278 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.313 -0.803 -2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.217 3.598 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.085 -0.133 -2.266 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.821 2.059 -3.045 1.00 0.00 H new ATOM 707 N GLU A 50 -4.178 -2.284 -5.009 1.00 0.00 N ATOM 708 CA GLU A 50 -4.990 -3.484 -4.896 1.00 0.00 C ATOM 709 C GLU A 50 -4.271 -4.533 -4.045 1.00 0.00 C ATOM 710 O GLU A 50 -3.043 -4.590 -4.030 1.00 0.00 O ATOM 711 CB GLU A 50 -5.339 -4.043 -6.277 1.00 0.00 C ATOM 712 CG GLU A 50 -4.184 -4.874 -6.839 1.00 0.00 C ATOM 713 CD GLU A 50 -4.501 -5.366 -8.253 1.00 0.00 C ATOM 714 OE1 GLU A 50 -5.481 -4.912 -8.863 1.00 0.00 O ATOM 715 OE2 GLU A 50 -3.686 -6.252 -8.717 1.00 0.00 O ATOM 0 H GLU A 50 -3.210 -2.449 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.925 -3.221 -4.401 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.235 -4.659 -6.208 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.567 -3.223 -6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.274 -4.275 -6.854 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.994 -5.727 -6.187 1.00 0.00 H new ATOM 723 N ALA A 51 -5.068 -5.338 -3.358 1.00 0.00 N ATOM 724 CA ALA A 51 -4.523 -6.382 -2.507 1.00 0.00 C ATOM 725 C ALA A 51 -4.270 -7.637 -3.345 1.00 0.00 C ATOM 726 O ALA A 51 -5.211 -8.287 -3.796 1.00 0.00 O ATOM 727 CB ALA A 51 -5.480 -6.643 -1.342 1.00 0.00 C ATOM 0 H ALA A 51 -6.087 -5.288 -3.373 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.569 -6.071 -2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.071 -7.426 -0.704 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.604 -5.729 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.448 -6.960 -1.730 1.00 0.00 H new ATOM 733 N ALA A 52 -2.993 -7.939 -3.529 1.00 0.00 N ATOM 734 CA ALA A 52 -2.603 -9.104 -4.306 1.00 0.00 C ATOM 735 C ALA A 52 -1.535 -9.887 -3.541 1.00 0.00 C ATOM 736 O ALA A 52 -1.710 -11.071 -3.260 1.00 0.00 O ATOM 737 CB ALA A 52 -2.123 -8.659 -5.688 1.00 0.00 C ATOM 0 H ALA A 52 -2.215 -7.397 -3.153 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.454 -9.768 -4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.831 -9.533 -6.270 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.928 -8.134 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.267 -7.993 -5.579 1.00 0.00 H new