USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 Single : A 6 SER OG : rot 26:sc= 0.125 USER MOD Single : A 7 HIS : no HD1:sc= -0.38 K(o=-0.38,f=-2.7) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.503 K(o=0.5,f=-5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.119 K(o=-0.12,f=-0.79) USER MOD Single : A 20 LYS NZ :NH3+ -109:sc= 1.22 (180deg=-0.146) USER MOD Single : A 22 CYS SG : rot -80:sc= -0.467 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 25 CYS SG : rot 170:sc= -0.085! USER MOD Single : A 27 GLN : amide:sc= 1.03 K(o=1,f=-5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 160:sc= 0.848 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 48:sc= 1.96 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0417 X(o=-0.042,f=-0.042) USER MOD Single : A 47 CYS SG : rot -140:sc= -0.757 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.088 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 4.860 3.373 9.728 1.00 3.49 N ATOM 88 CA SER A 6 3.500 3.841 10.011 1.00 3.38 C ATOM 89 C SER A 6 2.749 4.098 8.695 1.00 2.75 C ATOM 90 O SER A 6 3.322 4.615 7.737 1.00 2.51 O ATOM 91 CB SER A 6 3.555 5.108 10.861 1.00 4.03 C ATOM 92 OG SER A 6 4.273 4.854 12.054 1.00 4.57 O ATOM 0 HA SER A 6 2.962 3.074 10.568 1.00 3.38 H new ATOM 0 HB2 SER A 6 4.034 5.912 10.302 1.00 4.03 H new ATOM 0 HB3 SER A 6 2.545 5.442 11.098 1.00 4.03 H new ATOM 0 HG SER A 6 4.904 4.119 11.906 1.00 4.57 H new ATOM 98 N HIS A 7 1.453 3.796 8.638 1.00 2.64 N ATOM 99 CA HIS A 7 0.594 3.982 7.451 1.00 2.18 C ATOM 100 C HIS A 7 0.589 5.418 6.895 1.00 2.02 C ATOM 101 O HIS A 7 0.508 5.636 5.688 1.00 1.78 O ATOM 102 CB HIS A 7 -0.836 3.548 7.816 1.00 2.50 C ATOM 103 CG HIS A 7 -1.480 4.318 8.951 1.00 3.06 C ATOM 104 ND1 HIS A 7 -0.809 4.936 10.011 1.00 3.82 N ATOM 105 CD2 HIS A 7 -2.818 4.528 9.102 1.00 3.29 C ATOM 106 CE1 HIS A 7 -1.756 5.499 10.776 1.00 4.17 C ATOM 107 NE2 HIS A 7 -2.969 5.279 10.246 1.00 3.90 N ATOM 0 H HIS A 7 0.950 3.404 9.434 1.00 2.64 H new ATOM 0 HA HIS A 7 1.007 3.366 6.652 1.00 2.18 H new ATOM 0 HB2 HIS A 7 -1.464 3.646 6.931 1.00 2.50 H new ATOM 0 HB3 HIS A 7 -0.820 2.491 8.080 1.00 2.50 H new ATOM 0 HD2 HIS A 7 -3.605 4.175 8.452 1.00 3.29 H new ATOM 0 HE1 HIS A 7 -1.569 6.049 11.686 1.00 4.17 H new ATOM 0 HE2 HIS A 7 -3.855 5.612 10.627 1.00 3.90 H new ATOM 115 N LYS A 8 0.737 6.396 7.787 1.00 2.46 N ATOM 116 CA LYS A 8 0.866 7.834 7.499 1.00 2.60 C ATOM 117 C LYS A 8 2.282 8.232 7.043 1.00 2.64 C ATOM 118 O LYS A 8 2.422 9.182 6.278 1.00 2.56 O ATOM 119 CB LYS A 8 0.418 8.625 8.741 1.00 3.37 C ATOM 120 CG LYS A 8 -1.078 8.462 9.092 1.00 3.07 C ATOM 121 CD LYS A 8 -1.978 9.572 8.529 1.00 3.34 C ATOM 122 CE LYS A 8 -1.865 10.877 9.332 1.00 4.25 C ATOM 123 NZ LYS A 8 -2.715 10.871 10.547 1.00 5.01 N ATOM 0 H LYS A 8 0.773 6.201 8.788 1.00 2.46 H new ATOM 0 HA LYS A 8 0.220 8.078 6.655 1.00 2.60 H new ATOM 0 HB2 LYS A 8 1.016 8.308 9.595 1.00 3.37 H new ATOM 0 HB3 LYS A 8 0.628 9.682 8.580 1.00 3.37 H new ATOM 0 HG2 LYS A 8 -1.426 7.500 8.715 1.00 3.07 H new ATOM 0 HG3 LYS A 8 -1.185 8.437 10.176 1.00 3.07 H new ATOM 0 HD2 LYS A 8 -1.709 9.763 7.490 1.00 3.34 H new ATOM 0 HD3 LYS A 8 -3.014 9.234 8.533 1.00 3.34 H new ATOM 0 HE2 LYS A 8 -0.826 11.034 9.620 1.00 4.25 H new ATOM 0 HE3 LYS A 8 -2.150 11.716 8.697 1.00 4.25 H new ATOM 0 HZ1 LYS A 8 -2.603 11.773 11.053 1.00 5.01 H new ATOM 0 HZ2 LYS A 8 -3.711 10.749 10.273 1.00 5.01 H new ATOM 0 HZ3 LYS A 8 -2.428 10.087 11.168 1.00 5.01 H new ATOM 137 N ASP A 9 3.323 7.467 7.390 1.00 2.93 N ATOM 138 CA ASP A 9 4.680 7.596 6.819 1.00 3.25 C ATOM 139 C ASP A 9 4.827 6.865 5.466 1.00 2.81 C ATOM 140 O ASP A 9 5.646 7.251 4.629 1.00 3.16 O ATOM 141 CB ASP A 9 5.732 7.141 7.847 1.00 3.92 C ATOM 142 CG ASP A 9 7.145 7.631 7.503 1.00 5.44 C ATOM 143 OD1 ASP A 9 8.119 6.843 7.568 1.00 6.41 O ATOM 144 OD2 ASP A 9 7.314 8.841 7.212 1.00 6.14 O ATOM 0 H ASP A 9 3.251 6.726 8.087 1.00 2.93 H new ATOM 0 HA ASP A 9 4.852 8.650 6.600 1.00 3.25 H new ATOM 0 HB2 ASP A 9 5.454 7.511 8.834 1.00 3.92 H new ATOM 0 HB3 ASP A 9 5.733 6.052 7.903 1.00 3.92 H new ATOM 149 N ALA A 10 3.959 5.882 5.210 1.00 2.17 N ATOM 150 CA ALA A 10 3.616 5.365 3.881 1.00 1.84 C ATOM 151 C ALA A 10 2.627 6.283 3.109 1.00 1.44 C ATOM 152 O ALA A 10 2.294 6.023 1.947 1.00 1.79 O ATOM 153 CB ALA A 10 3.081 3.939 4.072 1.00 1.79 C ATOM 0 H ALA A 10 3.454 5.404 5.956 1.00 2.17 H new ATOM 0 HA ALA A 10 4.504 5.348 3.249 1.00 1.84 H new ATOM 0 HB1 ALA A 10 2.814 3.518 3.103 1.00 1.79 H new ATOM 0 HB2 ALA A 10 3.850 3.321 4.537 1.00 1.79 H new ATOM 0 HB3 ALA A 10 2.199 3.964 4.712 1.00 1.79 H new ATOM 159 N GLY A 11 2.175 7.377 3.741 1.00 1.41 N ATOM 160 CA GLY A 11 1.355 8.443 3.156 1.00 1.77 C ATOM 161 C GLY A 11 -0.019 7.994 2.652 1.00 1.50 C ATOM 162 O GLY A 11 -0.493 8.534 1.649 1.00 1.78 O ATOM 0 H GLY A 11 2.384 7.548 4.725 1.00 1.41 H new ATOM 0 HA2 GLY A 11 1.215 9.225 3.902 1.00 1.77 H new ATOM 0 HA3 GLY A 11 1.903 8.889 2.326 1.00 1.77 H new ATOM 166 N TYR A 12 -0.625 6.963 3.252 1.00 1.44 N ATOM 167 CA TYR A 12 -1.637 6.176 2.546 1.00 1.39 C ATOM 168 C TYR A 12 -2.912 6.952 2.136 1.00 1.52 C ATOM 169 O TYR A 12 -3.524 7.693 2.913 1.00 1.79 O ATOM 170 CB TYR A 12 -1.896 4.824 3.239 1.00 1.52 C ATOM 171 CG TYR A 12 -3.023 4.825 4.244 1.00 2.26 C ATOM 172 CD1 TYR A 12 -2.972 5.658 5.378 1.00 2.36 C ATOM 173 CD2 TYR A 12 -4.162 4.039 3.991 1.00 3.65 C ATOM 174 CE1 TYR A 12 -4.082 5.739 6.238 1.00 2.97 C ATOM 175 CE2 TYR A 12 -5.276 4.120 4.847 1.00 4.39 C ATOM 176 CZ TYR A 12 -5.244 4.987 5.961 1.00 3.78 C ATOM 177 OH TYR A 12 -6.339 5.121 6.753 1.00 4.54 O ATOM 0 H TYR A 12 -0.436 6.660 4.207 1.00 1.44 H new ATOM 0 HA TYR A 12 -1.200 5.941 1.575 1.00 1.39 H new ATOM 0 HB2 TYR A 12 -2.112 4.077 2.475 1.00 1.52 H new ATOM 0 HB3 TYR A 12 -0.981 4.510 3.742 1.00 1.52 H new ATOM 0 HD1 TYR A 12 -2.082 6.234 5.587 1.00 2.36 H new ATOM 0 HD2 TYR A 12 -4.181 3.374 3.140 1.00 3.65 H new ATOM 0 HE1 TYR A 12 -4.045 6.376 7.109 1.00 2.97 H new ATOM 0 HE2 TYR A 12 -6.153 3.521 4.652 1.00 4.39 H new ATOM 0 HH TYR A 12 -7.053 4.535 6.426 1.00 4.54 H new ATOM 187 N GLN A 13 -3.262 6.788 0.858 1.00 1.41 N ATOM 188 CA GLN A 13 -4.346 7.427 0.109 1.00 1.55 C ATOM 189 C GLN A 13 -4.607 6.580 -1.150 1.00 1.15 C ATOM 190 O GLN A 13 -3.678 5.955 -1.666 1.00 1.51 O ATOM 191 CB GLN A 13 -3.961 8.883 -0.254 1.00 2.20 C ATOM 192 CG GLN A 13 -2.815 9.029 -1.277 1.00 1.89 C ATOM 193 CD GLN A 13 -2.290 10.460 -1.419 1.00 2.31 C ATOM 194 OE1 GLN A 13 -1.130 10.743 -1.148 1.00 2.42 O ATOM 195 NE2 GLN A 13 -3.073 11.409 -1.885 1.00 3.81 N ATOM 0 H GLN A 13 -2.743 6.141 0.264 1.00 1.41 H new ATOM 0 HA GLN A 13 -5.255 7.479 0.709 1.00 1.55 H new ATOM 0 HB2 GLN A 13 -4.844 9.387 -0.648 1.00 2.20 H new ATOM 0 HB3 GLN A 13 -3.678 9.405 0.660 1.00 2.20 H new ATOM 0 HG2 GLN A 13 -1.992 8.378 -0.982 1.00 1.89 H new ATOM 0 HG3 GLN A 13 -3.163 8.682 -2.250 1.00 1.89 H new ATOM 0 HE21 GLN A 13 -4.044 11.200 -2.119 1.00 3.81 H new ATOM 0 HE22 GLN A 13 -2.709 12.353 -2.013 1.00 3.81 H new ATOM 204 N GLU A 14 -5.824 6.577 -1.700 1.00 1.41 N ATOM 205 CA GLU A 14 -6.195 5.759 -2.878 1.00 1.50 C ATOM 206 C GLU A 14 -5.690 6.337 -4.227 1.00 1.46 C ATOM 207 O GLU A 14 -6.384 6.287 -5.246 1.00 1.65 O ATOM 208 CB GLU A 14 -7.710 5.475 -2.877 1.00 2.16 C ATOM 209 CG GLU A 14 -8.154 4.637 -1.673 1.00 2.99 C ATOM 210 CD GLU A 14 -9.665 4.394 -1.696 1.00 3.56 C ATOM 211 OE1 GLU A 14 -10.114 3.376 -2.280 1.00 4.76 O ATOM 212 OE2 GLU A 14 -10.412 5.229 -1.126 1.00 3.36 O ATOM 0 H GLU A 14 -6.593 7.144 -1.343 1.00 1.41 H new ATOM 0 HA GLU A 14 -5.672 4.807 -2.784 1.00 1.50 H new ATOM 0 HB2 GLU A 14 -8.253 6.420 -2.876 1.00 2.16 H new ATOM 0 HB3 GLU A 14 -7.978 4.954 -3.796 1.00 2.16 H new ATOM 0 HG2 GLU A 14 -7.629 3.682 -1.678 1.00 2.99 H new ATOM 0 HG3 GLU A 14 -7.879 5.147 -0.750 1.00 2.99 H new ATOM 219 N SER A 15 -4.489 6.920 -4.228 1.00 1.62 N ATOM 220 CA SER A 15 -3.814 7.539 -5.378 1.00 1.94 C ATOM 221 C SER A 15 -2.320 7.149 -5.366 1.00 1.90 C ATOM 222 O SER A 15 -1.516 7.850 -4.739 1.00 2.02 O ATOM 223 CB SER A 15 -3.984 9.067 -5.346 1.00 2.45 C ATOM 224 OG SER A 15 -5.344 9.437 -5.502 1.00 2.87 O ATOM 0 H SER A 15 -3.927 6.978 -3.379 1.00 1.62 H new ATOM 0 HA SER A 15 -4.267 7.175 -6.300 1.00 1.94 H new ATOM 0 HB2 SER A 15 -3.605 9.458 -4.402 1.00 2.45 H new ATOM 0 HB3 SER A 15 -3.389 9.518 -6.140 1.00 2.45 H new ATOM 0 HG SER A 15 -5.422 10.414 -5.476 1.00 2.87 H new ATOM 230 N PRO A 16 -1.928 6.023 -6.002 1.00 1.85 N ATOM 231 CA PRO A 16 -0.562 5.481 -5.959 1.00 1.87 C ATOM 232 C PRO A 16 0.474 6.343 -6.707 1.00 1.83 C ATOM 233 O PRO A 16 0.135 7.342 -7.349 1.00 1.97 O ATOM 234 CB PRO A 16 -0.673 4.068 -6.543 1.00 2.04 C ATOM 235 CG PRO A 16 -1.841 4.188 -7.516 1.00 1.77 C ATOM 236 CD PRO A 16 -2.784 5.142 -6.788 1.00 1.83 C ATOM 0 HA PRO A 16 -0.186 5.474 -4.936 1.00 1.87 H new ATOM 0 HB2 PRO A 16 0.244 3.768 -7.049 1.00 2.04 H new ATOM 0 HB3 PRO A 16 -0.868 3.326 -5.769 1.00 2.04 H new ATOM 0 HG2 PRO A 16 -1.526 4.587 -8.480 1.00 1.77 H new ATOM 0 HG3 PRO A 16 -2.310 3.223 -7.708 1.00 1.77 H new ATOM 0 HD2 PRO A 16 -3.387 5.711 -7.495 1.00 1.83 H new ATOM 0 HD3 PRO A 16 -3.476 4.595 -6.147 1.00 1.83 H new ATOM 244 N ASN A 17 1.750 5.971 -6.596 1.00 1.81 N ATOM 245 CA ASN A 17 2.915 6.707 -7.101 1.00 2.15 C ATOM 246 C ASN A 17 3.408 6.144 -8.449 1.00 2.34 C ATOM 247 O ASN A 17 3.077 5.014 -8.818 1.00 2.59 O ATOM 248 CB ASN A 17 3.981 6.676 -5.989 1.00 2.50 C ATOM 249 CG ASN A 17 5.284 7.371 -6.330 1.00 3.10 C ATOM 250 OD1 ASN A 17 6.244 6.750 -6.754 1.00 3.72 O ATOM 251 ND2 ASN A 17 5.358 8.668 -6.156 1.00 3.59 N ATOM 0 H ASN A 17 2.015 5.104 -6.128 1.00 1.81 H new ATOM 0 HA ASN A 17 2.661 7.743 -7.325 1.00 2.15 H new ATOM 0 HB2 ASN A 17 3.564 7.138 -5.094 1.00 2.50 H new ATOM 0 HB3 ASN A 17 4.195 5.636 -5.741 1.00 2.50 H new ATOM 0 HD21 ASN A 17 6.222 9.164 -6.376 1.00 3.59 H new ATOM 0 HD22 ASN A 17 4.552 9.182 -5.801 1.00 3.59 H new ATOM 258 N GLY A 18 4.189 6.925 -9.199 1.00 2.84 N ATOM 259 CA GLY A 18 4.741 6.543 -10.502 1.00 3.14 C ATOM 260 C GLY A 18 5.485 5.205 -10.477 1.00 3.38 C ATOM 261 O GLY A 18 6.570 5.107 -9.904 1.00 5.33 O ATOM 0 H GLY A 18 4.462 7.864 -8.910 1.00 2.84 H new ATOM 0 HA2 GLY A 18 3.931 6.487 -11.229 1.00 3.14 H new ATOM 0 HA3 GLY A 18 5.422 7.323 -10.843 1.00 3.14 H new ATOM 265 N ALA A 19 4.890 4.183 -11.101 1.00 1.85 N ATOM 266 CA ALA A 19 5.355 2.791 -11.120 1.00 1.88 C ATOM 267 C ALA A 19 5.517 2.113 -9.731 1.00 1.97 C ATOM 268 O ALA A 19 6.222 1.106 -9.613 1.00 2.81 O ATOM 269 CB ALA A 19 6.581 2.682 -12.039 1.00 1.97 C ATOM 0 H ALA A 19 4.029 4.310 -11.633 1.00 1.85 H new ATOM 0 HA ALA A 19 4.553 2.186 -11.543 1.00 1.88 H new ATOM 0 HB1 ALA A 19 6.931 1.650 -12.057 1.00 1.97 H new ATOM 0 HB2 ALA A 19 6.308 2.991 -13.048 1.00 1.97 H new ATOM 0 HB3 ALA A 19 7.375 3.328 -11.665 1.00 1.97 H new ATOM 275 N LYS A 20 4.848 2.645 -8.692 1.00 1.52 N ATOM 276 CA LYS A 20 4.794 2.113 -7.317 1.00 1.63 C ATOM 277 C LYS A 20 3.358 2.141 -6.761 1.00 1.29 C ATOM 278 O LYS A 20 2.861 3.188 -6.341 1.00 1.62 O ATOM 279 CB LYS A 20 5.746 2.925 -6.409 1.00 2.18 C ATOM 280 CG LYS A 20 7.250 2.627 -6.559 1.00 2.78 C ATOM 281 CD LYS A 20 7.624 1.211 -6.095 1.00 2.78 C ATOM 282 CE LYS A 20 9.143 1.047 -5.963 1.00 3.67 C ATOM 283 NZ LYS A 20 9.496 -0.333 -5.557 1.00 4.98 N ATOM 0 H LYS A 20 4.303 3.501 -8.793 1.00 1.52 H new ATOM 0 HA LYS A 20 5.116 1.072 -7.336 1.00 1.63 H new ATOM 0 HB2 LYS A 20 5.586 3.985 -6.606 1.00 2.18 H new ATOM 0 HB3 LYS A 20 5.464 2.747 -5.371 1.00 2.18 H new ATOM 0 HG2 LYS A 20 7.538 2.751 -7.603 1.00 2.78 H new ATOM 0 HG3 LYS A 20 7.820 3.356 -5.983 1.00 2.78 H new ATOM 0 HD2 LYS A 20 7.150 1.004 -5.136 1.00 2.78 H new ATOM 0 HD3 LYS A 20 7.238 0.480 -6.806 1.00 2.78 H new ATOM 0 HE2 LYS A 20 9.622 1.284 -6.913 1.00 3.67 H new ATOM 0 HE3 LYS A 20 9.526 1.755 -5.228 1.00 3.67 H new ATOM 0 HZ1 LYS A 20 9.838 -0.329 -4.575 1.00 4.98 H new ATOM 0 HZ2 LYS A 20 8.656 -0.942 -5.629 1.00 4.98 H new ATOM 0 HZ3 LYS A 20 10.243 -0.698 -6.182 1.00 4.98 H new ATOM 297 N ARG A 21 2.716 0.968 -6.693 1.00 0.92 N ATOM 298 CA ARG A 21 1.428 0.715 -6.001 1.00 0.75 C ATOM 299 C ARG A 21 1.522 -0.553 -5.148 1.00 0.57 C ATOM 300 O ARG A 21 2.475 -1.308 -5.319 1.00 0.68 O ATOM 301 CB ARG A 21 0.280 0.622 -7.032 1.00 0.95 C ATOM 302 CG ARG A 21 0.184 -0.751 -7.731 1.00 1.16 C ATOM 303 CD ARG A 21 -0.854 -0.782 -8.861 1.00 1.50 C ATOM 304 NE ARG A 21 -0.513 0.123 -9.976 1.00 2.59 N ATOM 305 CZ ARG A 21 -1.253 1.083 -10.502 1.00 3.83 C ATOM 306 NH1 ARG A 21 -2.374 1.498 -9.994 1.00 4.40 N ATOM 307 NH2 ARG A 21 -0.889 1.691 -11.590 1.00 5.13 N ATOM 0 H ARG A 21 3.089 0.128 -7.135 1.00 0.92 H new ATOM 0 HA ARG A 21 1.211 1.548 -5.332 1.00 0.75 H new ATOM 0 HB2 ARG A 21 -0.665 0.831 -6.530 1.00 0.95 H new ATOM 0 HB3 ARG A 21 0.418 1.396 -7.787 1.00 0.95 H new ATOM 0 HG2 ARG A 21 1.161 -1.014 -8.136 1.00 1.16 H new ATOM 0 HG3 ARG A 21 -0.070 -1.511 -6.992 1.00 1.16 H new ATOM 0 HD2 ARG A 21 -0.942 -1.800 -9.240 1.00 1.50 H new ATOM 0 HD3 ARG A 21 -1.829 -0.506 -8.460 1.00 1.50 H new ATOM 0 HE ARG A 21 0.409 -0.009 -10.392 1.00 2.59 H new ATOM 0 HH11 ARG A 21 -2.732 1.077 -9.137 1.00 4.40 H new ATOM 0 HH12 ARG A 21 -2.896 2.245 -10.452 1.00 4.40 H new ATOM 0 HH21 ARG A 21 -0.019 1.430 -12.053 1.00 5.13 H new ATOM 0 HH22 ARG A 21 -1.473 2.430 -11.981 1.00 5.13 H new ATOM 321 N CYS A 22 0.518 -0.833 -4.315 1.00 0.55 N ATOM 322 CA CYS A 22 0.356 -2.083 -3.565 1.00 0.61 C ATOM 323 C CYS A 22 0.710 -3.347 -4.382 1.00 1.02 C ATOM 324 O CYS A 22 -0.108 -3.832 -5.166 1.00 1.25 O ATOM 325 CB CYS A 22 -1.104 -2.126 -3.102 1.00 0.80 C ATOM 326 SG CYS A 22 -1.590 -0.765 -2.012 1.00 0.94 S ATOM 0 H CYS A 22 -0.236 -0.169 -4.136 1.00 0.55 H new ATOM 0 HA CYS A 22 1.053 -2.091 -2.727 1.00 0.61 H new ATOM 0 HB2 CYS A 22 -1.750 -2.119 -3.980 1.00 0.80 H new ATOM 0 HB3 CYS A 22 -1.280 -3.069 -2.584 1.00 0.80 H new ATOM 0 HG CYS A 22 -1.188 -1.014 -0.801 1.00 0.94 H new ATOM 331 N GLY A 23 1.921 -3.885 -4.210 1.00 1.72 N ATOM 332 CA GLY A 23 2.499 -4.926 -5.077 1.00 2.23 C ATOM 333 C GLY A 23 3.917 -4.580 -5.528 1.00 2.51 C ATOM 334 O GLY A 23 4.877 -5.132 -4.989 1.00 3.38 O ATOM 0 H GLY A 23 2.542 -3.606 -3.451 1.00 1.72 H new ATOM 0 HA2 GLY A 23 2.511 -5.876 -4.543 1.00 2.23 H new ATOM 0 HA3 GLY A 23 1.864 -5.061 -5.953 1.00 2.23 H new ATOM 338 N THR A 24 4.091 -3.618 -6.440 1.00 2.05 N ATOM 339 CA THR A 24 5.418 -3.031 -6.739 1.00 2.37 C ATOM 340 C THR A 24 5.968 -2.181 -5.591 1.00 2.13 C ATOM 341 O THR A 24 7.167 -1.932 -5.535 1.00 2.61 O ATOM 342 CB THR A 24 5.419 -2.212 -8.039 1.00 2.79 C ATOM 343 OG1 THR A 24 4.293 -1.364 -8.109 1.00 3.18 O ATOM 344 CG2 THR A 24 5.398 -3.144 -9.248 1.00 2.67 C ATOM 0 H THR A 24 3.330 -3.222 -6.991 1.00 2.05 H new ATOM 0 HA THR A 24 6.080 -3.887 -6.870 1.00 2.37 H new ATOM 0 HB THR A 24 6.325 -1.606 -8.044 1.00 2.79 H new ATOM 0 HG1 THR A 24 4.319 -0.853 -8.945 1.00 3.18 H new ATOM 0 HG21 THR A 24 5.399 -2.552 -10.163 1.00 2.67 H new ATOM 0 HG22 THR A 24 6.280 -3.785 -9.229 1.00 2.67 H new ATOM 0 HG23 THR A 24 4.500 -3.761 -9.216 1.00 2.67 H new ATOM 352 N CYS A 25 5.136 -1.836 -4.604 1.00 1.70 N ATOM 353 CA CYS A 25 5.538 -1.344 -3.287 1.00 1.57 C ATOM 354 C CYS A 25 6.267 -2.382 -2.417 1.00 1.75 C ATOM 355 O CYS A 25 6.770 -2.007 -1.357 1.00 3.44 O ATOM 356 CB CYS A 25 4.272 -0.926 -2.540 1.00 1.28 C ATOM 357 SG CYS A 25 3.436 -2.409 -1.943 1.00 1.21 S ATOM 0 H CYS A 25 4.123 -1.895 -4.707 1.00 1.70 H new ATOM 0 HA CYS A 25 6.237 -0.525 -3.458 1.00 1.57 H new ATOM 0 HB2 CYS A 25 4.524 -0.273 -1.705 1.00 1.28 H new ATOM 0 HB3 CYS A 25 3.613 -0.361 -3.199 1.00 1.28 H new ATOM 0 HG CYS A 25 2.481 -2.071 -1.129 1.00 1.21 H new ATOM 362 N ARG A 26 6.285 -3.664 -2.827 1.00 1.32 N ATOM 363 CA ARG A 26 6.710 -4.878 -2.093 1.00 1.92 C ATOM 364 C ARG A 26 5.824 -5.302 -0.913 1.00 2.12 C ATOM 365 O ARG A 26 5.845 -6.478 -0.552 1.00 2.96 O ATOM 366 CB ARG A 26 8.211 -4.757 -1.748 1.00 2.25 C ATOM 367 CG ARG A 26 8.821 -5.932 -0.973 1.00 3.61 C ATOM 368 CD ARG A 26 8.729 -5.809 0.558 1.00 4.92 C ATOM 369 NE ARG A 26 9.461 -6.890 1.239 1.00 5.94 N ATOM 370 CZ ARG A 26 9.960 -6.837 2.463 1.00 6.77 C ATOM 371 NH1 ARG A 26 9.747 -5.837 3.265 1.00 7.24 N ATOM 372 NH2 ARG A 26 10.702 -7.807 2.901 1.00 7.71 N ATOM 0 H ARG A 26 5.974 -3.902 -3.769 1.00 1.32 H new ATOM 0 HA ARG A 26 6.564 -5.722 -2.767 1.00 1.92 H new ATOM 0 HB2 ARG A 26 8.768 -4.632 -2.677 1.00 2.25 H new ATOM 0 HB3 ARG A 26 8.357 -3.848 -1.164 1.00 2.25 H new ATOM 0 HG2 ARG A 26 8.322 -6.851 -1.281 1.00 3.61 H new ATOM 0 HG3 ARG A 26 9.870 -6.030 -1.254 1.00 3.61 H new ATOM 0 HD2 ARG A 26 9.131 -4.845 0.870 1.00 4.92 H new ATOM 0 HD3 ARG A 26 7.683 -5.831 0.862 1.00 4.92 H new ATOM 0 HE ARG A 26 9.595 -7.758 0.720 1.00 5.94 H new ATOM 0 HH11 ARG A 26 9.175 -5.050 2.958 1.00 7.24 H new ATOM 0 HH12 ARG A 26 10.152 -5.839 4.201 1.00 7.24 H new ATOM 0 HH21 ARG A 26 10.900 -8.608 2.302 1.00 7.71 H new ATOM 0 HH22 ARG A 26 11.088 -7.768 3.844 1.00 7.71 H new ATOM 386 N GLN A 27 5.042 -4.398 -0.331 1.00 1.76 N ATOM 387 CA GLN A 27 4.355 -4.577 0.957 1.00 2.35 C ATOM 388 C GLN A 27 2.927 -5.151 0.857 1.00 2.17 C ATOM 389 O GLN A 27 2.329 -5.482 1.883 1.00 3.16 O ATOM 390 CB GLN A 27 4.363 -3.229 1.691 1.00 3.29 C ATOM 391 CG GLN A 27 5.452 -3.022 2.753 1.00 3.89 C ATOM 392 CD GLN A 27 6.880 -3.331 2.320 1.00 4.00 C ATOM 393 OE1 GLN A 27 7.611 -4.052 2.978 1.00 3.74 O ATOM 394 NE2 GLN A 27 7.373 -2.793 1.233 1.00 5.28 N ATOM 0 H GLN A 27 4.859 -3.487 -0.752 1.00 1.76 H new ATOM 0 HA GLN A 27 4.903 -5.336 1.516 1.00 2.35 H new ATOM 0 HB2 GLN A 27 4.460 -2.438 0.947 1.00 3.29 H new ATOM 0 HB3 GLN A 27 3.393 -3.098 2.170 1.00 3.29 H new ATOM 0 HG2 GLN A 27 5.412 -1.985 3.088 1.00 3.89 H new ATOM 0 HG3 GLN A 27 5.213 -3.645 3.615 1.00 3.89 H new ATOM 0 HE21 GLN A 27 6.792 -2.184 0.657 1.00 5.28 H new ATOM 0 HE22 GLN A 27 8.338 -2.983 0.963 1.00 5.28 H new ATOM 403 N PHE A 28 2.384 -5.333 -0.349 1.00 1.41 N ATOM 404 CA PHE A 28 1.161 -6.118 -0.530 1.00 1.25 C ATOM 405 C PHE A 28 1.392 -7.556 -0.057 1.00 1.10 C ATOM 406 O PHE A 28 2.358 -8.211 -0.461 1.00 1.65 O ATOM 407 CB PHE A 28 0.719 -6.084 -1.996 1.00 1.24 C ATOM 408 CG PHE A 28 -0.391 -7.057 -2.355 1.00 1.19 C ATOM 409 CD1 PHE A 28 -1.732 -6.744 -2.066 1.00 2.15 C ATOM 410 CD2 PHE A 28 -0.080 -8.282 -2.978 1.00 1.93 C ATOM 411 CE1 PHE A 28 -2.758 -7.642 -2.414 1.00 2.55 C ATOM 412 CE2 PHE A 28 -1.105 -9.179 -3.325 1.00 1.91 C ATOM 413 CZ PHE A 28 -2.445 -8.858 -3.046 1.00 1.80 C ATOM 0 H PHE A 28 2.770 -4.949 -1.212 1.00 1.41 H new ATOM 0 HA PHE A 28 0.363 -5.682 0.071 1.00 1.25 H new ATOM 0 HB2 PHE A 28 0.388 -5.074 -2.237 1.00 1.24 H new ATOM 0 HB3 PHE A 28 1.584 -6.294 -2.625 1.00 1.24 H new ATOM 0 HD1 PHE A 28 -1.974 -5.813 -1.576 1.00 2.15 H new ATOM 0 HD2 PHE A 28 0.949 -8.532 -3.190 1.00 1.93 H new ATOM 0 HE1 PHE A 28 -3.787 -7.397 -2.195 1.00 2.55 H new ATOM 0 HE2 PHE A 28 -0.863 -10.115 -3.806 1.00 1.91 H new ATOM 0 HZ PHE A 28 -3.233 -9.545 -3.317 1.00 1.80 H new ATOM 423 N ARG A 29 0.488 -8.057 0.787 1.00 0.87 N ATOM 424 CA ARG A 29 0.523 -9.416 1.323 1.00 0.86 C ATOM 425 C ARG A 29 -0.759 -10.159 0.904 1.00 0.90 C ATOM 426 O ARG A 29 -1.854 -9.802 1.354 1.00 0.94 O ATOM 427 CB ARG A 29 0.863 -9.376 2.826 1.00 1.03 C ATOM 428 CG ARG A 29 -0.276 -9.053 3.800 1.00 1.69 C ATOM 429 CD ARG A 29 0.248 -9.010 5.234 1.00 2.43 C ATOM 430 NE ARG A 29 -0.814 -8.740 6.217 1.00 4.00 N ATOM 431 CZ ARG A 29 -1.495 -9.635 6.910 1.00 4.89 C ATOM 432 NH1 ARG A 29 -1.486 -10.911 6.653 1.00 4.99 N ATOM 433 NH2 ARG A 29 -2.230 -9.247 7.903 1.00 6.31 N ATOM 0 H ARG A 29 -0.307 -7.515 1.124 1.00 0.87 H new ATOM 0 HA ARG A 29 1.328 -10.015 0.898 1.00 0.86 H new ATOM 0 HB2 ARG A 29 1.278 -10.345 3.103 1.00 1.03 H new ATOM 0 HB3 ARG A 29 1.651 -8.638 2.973 1.00 1.03 H new ATOM 0 HG2 ARG A 29 -0.724 -8.094 3.541 1.00 1.69 H new ATOM 0 HG3 ARG A 29 -1.061 -9.805 3.715 1.00 1.69 H new ATOM 0 HD2 ARG A 29 0.724 -9.961 5.471 1.00 2.43 H new ATOM 0 HD3 ARG A 29 1.016 -8.240 5.313 1.00 2.43 H new ATOM 0 HE ARG A 29 -1.048 -7.761 6.380 1.00 4.00 H new ATOM 0 HH11 ARG A 29 -0.930 -11.271 5.877 1.00 4.99 H new ATOM 0 HH12 ARG A 29 -2.035 -11.551 7.227 1.00 4.99 H new ATOM 0 HH21 ARG A 29 -2.280 -8.257 8.145 1.00 6.31 H new ATOM 0 HH22 ARG A 29 -2.759 -9.931 8.444 1.00 6.31 H new ATOM 447 N PRO A 30 -0.675 -11.148 -0.008 1.00 1.00 N ATOM 448 CA PRO A 30 -1.863 -11.810 -0.536 1.00 1.10 C ATOM 449 C PRO A 30 -2.622 -12.582 0.563 1.00 1.15 C ATOM 450 O PRO A 30 -1.993 -13.031 1.530 1.00 1.17 O ATOM 451 CB PRO A 30 -1.382 -12.698 -1.690 1.00 1.27 C ATOM 452 CG PRO A 30 0.107 -12.902 -1.419 1.00 1.48 C ATOM 453 CD PRO A 30 0.524 -11.632 -0.680 1.00 1.11 C ATOM 0 HA PRO A 30 -2.594 -11.091 -0.906 1.00 1.10 H new ATOM 0 HB2 PRO A 30 -1.916 -13.648 -1.709 1.00 1.27 H new ATOM 0 HB3 PRO A 30 -1.548 -12.219 -2.655 1.00 1.27 H new ATOM 0 HG2 PRO A 30 0.285 -13.792 -0.815 1.00 1.48 H new ATOM 0 HG3 PRO A 30 0.668 -13.028 -2.345 1.00 1.48 H new ATOM 0 HD2 PRO A 30 1.317 -11.841 0.038 1.00 1.11 H new ATOM 0 HD3 PRO A 30 0.911 -10.886 -1.374 1.00 1.11 H new ATOM 461 N PRO A 31 -3.954 -12.750 0.430 1.00 1.28 N ATOM 462 CA PRO A 31 -4.751 -12.431 -0.760 1.00 1.44 C ATOM 463 C PRO A 31 -5.158 -10.953 -0.918 1.00 1.34 C ATOM 464 O PRO A 31 -5.412 -10.534 -2.052 1.00 1.54 O ATOM 465 CB PRO A 31 -5.984 -13.335 -0.654 1.00 1.69 C ATOM 466 CG PRO A 31 -6.185 -13.490 0.852 1.00 1.81 C ATOM 467 CD PRO A 31 -4.752 -13.509 1.383 1.00 1.41 C ATOM 0 HA PRO A 31 -4.149 -12.605 -1.652 1.00 1.44 H new ATOM 0 HB2 PRO A 31 -6.854 -12.884 -1.131 1.00 1.69 H new ATOM 0 HB3 PRO A 31 -5.819 -14.298 -1.138 1.00 1.69 H new ATOM 0 HG2 PRO A 31 -6.761 -12.665 1.271 1.00 1.81 H new ATOM 0 HG3 PRO A 31 -6.720 -14.408 1.097 1.00 1.81 H new ATOM 0 HD2 PRO A 31 -4.699 -13.063 2.376 1.00 1.41 H new ATOM 0 HD3 PRO A 31 -4.384 -14.531 1.472 1.00 1.41 H new ATOM 475 N SER A 32 -5.238 -10.160 0.161 1.00 1.12 N ATOM 476 CA SER A 32 -5.842 -8.812 0.105 1.00 1.12 C ATOM 477 C SER A 32 -5.378 -7.793 1.156 1.00 0.90 C ATOM 478 O SER A 32 -6.038 -6.772 1.337 1.00 1.03 O ATOM 479 CB SER A 32 -7.375 -8.947 0.124 1.00 1.35 C ATOM 480 OG SER A 32 -7.862 -9.553 1.314 1.00 2.50 O ATOM 0 H SER A 32 -4.894 -10.425 1.084 1.00 1.12 H new ATOM 0 HA SER A 32 -5.479 -8.384 -0.830 1.00 1.12 H new ATOM 0 HB2 SER A 32 -7.823 -7.959 0.016 1.00 1.35 H new ATOM 0 HB3 SER A 32 -7.693 -9.538 -0.735 1.00 1.35 H new ATOM 0 HG SER A 32 -8.839 -9.613 1.274 1.00 2.50 H new ATOM 486 N SER A 33 -4.261 -8.022 1.848 1.00 0.81 N ATOM 487 CA SER A 33 -3.801 -7.168 2.958 1.00 0.68 C ATOM 488 C SER A 33 -2.471 -6.469 2.638 1.00 0.58 C ATOM 489 O SER A 33 -1.850 -6.712 1.605 1.00 0.61 O ATOM 490 CB SER A 33 -3.755 -7.985 4.259 1.00 0.83 C ATOM 491 OG SER A 33 -5.053 -8.488 4.546 1.00 1.09 O ATOM 0 H SER A 33 -3.642 -8.810 1.657 1.00 0.81 H new ATOM 0 HA SER A 33 -4.519 -6.361 3.099 1.00 0.68 H new ATOM 0 HB2 SER A 33 -3.048 -8.808 4.160 1.00 0.83 H new ATOM 0 HB3 SER A 33 -3.405 -7.361 5.081 1.00 0.83 H new ATOM 0 HG SER A 33 -5.025 -9.011 5.374 1.00 1.09 H new ATOM 497 N CYS A 34 -2.027 -5.580 3.524 1.00 0.66 N ATOM 498 CA CYS A 34 -0.702 -4.951 3.517 1.00 0.67 C ATOM 499 C CYS A 34 0.088 -5.385 4.760 1.00 0.86 C ATOM 500 O CYS A 34 -0.527 -5.653 5.795 1.00 1.24 O ATOM 501 CB CYS A 34 -0.926 -3.438 3.464 1.00 0.71 C ATOM 502 SG CYS A 34 0.606 -2.511 3.471 1.00 0.82 S ATOM 0 H CYS A 34 -2.605 -5.262 4.302 1.00 0.66 H new ATOM 0 HA CYS A 34 -0.110 -5.258 2.655 1.00 0.67 H new ATOM 0 HB2 CYS A 34 -1.492 -3.190 2.566 1.00 0.71 H new ATOM 0 HB3 CYS A 34 -1.533 -3.135 4.317 1.00 0.71 H new ATOM 0 HG CYS A 34 0.392 -1.316 3.007 1.00 0.82 H new ATOM 507 N ILE A 35 1.423 -5.457 4.709 1.00 1.13 N ATOM 508 CA ILE A 35 2.233 -5.668 5.934 1.00 1.51 C ATOM 509 C ILE A 35 2.351 -4.393 6.786 1.00 1.68 C ATOM 510 O ILE A 35 2.699 -4.492 7.964 1.00 2.08 O ATOM 511 CB ILE A 35 3.650 -6.276 5.700 1.00 1.71 C ATOM 512 CG1 ILE A 35 4.052 -6.482 4.228 1.00 2.42 C ATOM 513 CG2 ILE A 35 3.777 -7.582 6.503 1.00 2.98 C ATOM 514 CD1 ILE A 35 5.494 -6.962 4.014 1.00 3.07 C ATOM 0 H ILE A 35 1.967 -5.375 3.850 1.00 1.13 H new ATOM 0 HA ILE A 35 1.664 -6.421 6.480 1.00 1.51 H new ATOM 0 HB ILE A 35 4.360 -5.530 6.057 1.00 1.71 H new ATOM 0 HG12 ILE A 35 3.373 -7.207 3.779 1.00 2.42 H new ATOM 0 HG13 ILE A 35 3.914 -5.542 3.694 1.00 2.42 H new ATOM 0 HG21 ILE A 35 4.766 -8.012 6.344 1.00 2.98 H new ATOM 0 HG22 ILE A 35 3.639 -7.372 7.564 1.00 2.98 H new ATOM 0 HG23 ILE A 35 3.016 -8.288 6.171 1.00 2.98 H new ATOM 0 HD11 ILE A 35 5.684 -7.078 2.947 1.00 3.07 H new ATOM 0 HD12 ILE A 35 6.187 -6.229 4.428 1.00 3.07 H new ATOM 0 HD13 ILE A 35 5.637 -7.920 4.515 1.00 3.07 H new ATOM 526 N THR A 36 2.087 -3.211 6.211 1.00 1.58 N ATOM 527 CA THR A 36 2.408 -1.915 6.837 1.00 1.80 C ATOM 528 C THR A 36 1.217 -0.956 6.977 1.00 1.67 C ATOM 529 O THR A 36 1.339 0.045 7.685 1.00 1.94 O ATOM 530 CB THR A 36 3.606 -1.279 6.105 1.00 1.97 C ATOM 531 OG1 THR A 36 4.452 -0.624 7.016 1.00 3.20 O ATOM 532 CG2 THR A 36 3.252 -0.299 4.991 1.00 2.30 C ATOM 0 H THR A 36 1.644 -3.124 5.296 1.00 1.58 H new ATOM 0 HA THR A 36 2.685 -2.118 7.872 1.00 1.80 H new ATOM 0 HB THR A 36 4.101 -2.125 5.628 1.00 1.97 H new ATOM 0 HG1 THR A 36 5.208 -0.228 6.534 1.00 3.20 H new ATOM 0 HG21 THR A 36 4.167 0.089 4.543 1.00 2.30 H new ATOM 0 HG22 THR A 36 2.664 -0.811 4.229 1.00 2.30 H new ATOM 0 HG23 THR A 36 2.672 0.526 5.403 1.00 2.30 H new ATOM 540 N VAL A 37 0.063 -1.240 6.365 1.00 1.46 N ATOM 541 CA VAL A 37 -1.149 -0.396 6.435 1.00 1.45 C ATOM 542 C VAL A 37 -2.362 -1.168 6.969 1.00 1.57 C ATOM 543 O VAL A 37 -2.533 -2.353 6.676 1.00 1.58 O ATOM 544 CB VAL A 37 -1.442 0.260 5.068 1.00 1.36 C ATOM 545 CG1 VAL A 37 -2.649 1.201 5.131 1.00 2.28 C ATOM 546 CG2 VAL A 37 -0.249 1.099 4.589 1.00 1.79 C ATOM 0 H VAL A 37 -0.064 -2.076 5.795 1.00 1.46 H new ATOM 0 HA VAL A 37 -0.952 0.401 7.152 1.00 1.45 H new ATOM 0 HB VAL A 37 -1.642 -0.563 4.381 1.00 1.36 H new ATOM 0 HG11 VAL A 37 -2.819 1.641 4.148 1.00 2.28 H new ATOM 0 HG12 VAL A 37 -3.532 0.640 5.436 1.00 2.28 H new ATOM 0 HG13 VAL A 37 -2.455 1.993 5.854 1.00 2.28 H new ATOM 0 HG21 VAL A 37 -0.484 1.549 3.624 1.00 1.79 H new ATOM 0 HG22 VAL A 37 -0.042 1.885 5.315 1.00 1.79 H new ATOM 0 HG23 VAL A 37 0.628 0.460 4.487 1.00 1.79 H new ATOM 556 N GLU A 38 -3.225 -0.477 7.728 1.00 1.80 N ATOM 557 CA GLU A 38 -4.472 -1.024 8.286 1.00 2.05 C ATOM 558 C GLU A 38 -5.313 -1.701 7.185 1.00 1.77 C ATOM 559 O GLU A 38 -5.661 -1.088 6.169 1.00 1.82 O ATOM 560 CB GLU A 38 -5.259 0.081 9.028 1.00 2.66 C ATOM 561 CG GLU A 38 -6.253 -0.508 10.045 1.00 2.85 C ATOM 562 CD GLU A 38 -7.155 0.551 10.707 1.00 4.07 C ATOM 563 OE1 GLU A 38 -8.326 0.686 10.276 1.00 5.39 O ATOM 564 OE2 GLU A 38 -6.744 1.204 11.701 1.00 4.27 O ATOM 0 H GLU A 38 -3.072 0.500 7.977 1.00 1.80 H new ATOM 0 HA GLU A 38 -4.226 -1.795 9.016 1.00 2.05 H new ATOM 0 HB2 GLU A 38 -4.561 0.741 9.543 1.00 2.66 H new ATOM 0 HB3 GLU A 38 -5.799 0.691 8.304 1.00 2.66 H new ATOM 0 HG2 GLU A 38 -6.880 -1.245 9.543 1.00 2.85 H new ATOM 0 HG3 GLU A 38 -5.698 -1.036 10.820 1.00 2.85 H new ATOM 571 N SER A 39 -5.589 -2.991 7.379 1.00 1.58 N ATOM 572 CA SER A 39 -5.977 -3.950 6.333 1.00 1.30 C ATOM 573 C SER A 39 -7.381 -4.546 6.556 1.00 1.57 C ATOM 574 O SER A 39 -7.927 -4.393 7.657 1.00 1.84 O ATOM 575 CB SER A 39 -4.912 -5.056 6.299 1.00 1.46 C ATOM 576 OG SER A 39 -3.740 -4.590 5.655 1.00 2.66 O ATOM 0 H SER A 39 -5.548 -3.418 8.305 1.00 1.58 H new ATOM 0 HA SER A 39 -6.030 -3.428 5.377 1.00 1.30 H new ATOM 0 HB2 SER A 39 -4.675 -5.374 7.314 1.00 1.46 H new ATOM 0 HB3 SER A 39 -5.301 -5.929 5.774 1.00 1.46 H new ATOM 0 HG SER A 39 -3.492 -3.715 6.020 1.00 2.66 H new ATOM 582 N PRO A 40 -7.987 -5.255 5.577 1.00 1.89 N ATOM 583 CA PRO A 40 -7.568 -5.445 4.176 1.00 1.81 C ATOM 584 C PRO A 40 -7.462 -4.145 3.364 1.00 1.60 C ATOM 585 O PRO A 40 -7.915 -3.090 3.813 1.00 1.77 O ATOM 586 CB PRO A 40 -8.618 -6.378 3.561 1.00 2.49 C ATOM 587 CG PRO A 40 -9.162 -7.146 4.760 1.00 3.37 C ATOM 588 CD PRO A 40 -9.168 -6.066 5.835 1.00 2.66 C ATOM 0 HA PRO A 40 -6.559 -5.856 4.153 1.00 1.81 H new ATOM 0 HB2 PRO A 40 -9.404 -5.818 3.054 1.00 2.49 H new ATOM 0 HB3 PRO A 40 -8.176 -7.048 2.823 1.00 2.49 H new ATOM 0 HG2 PRO A 40 -10.159 -7.545 4.574 1.00 3.37 H new ATOM 0 HG3 PRO A 40 -8.527 -7.990 5.030 1.00 3.37 H new ATOM 0 HD2 PRO A 40 -10.076 -5.465 5.783 1.00 2.66 H new ATOM 0 HD3 PRO A 40 -9.133 -6.505 6.832 1.00 2.66 H new ATOM 596 N ILE A 41 -6.859 -4.211 2.175 1.00 1.39 N ATOM 597 CA ILE A 41 -6.511 -3.049 1.343 1.00 1.25 C ATOM 598 C ILE A 41 -6.991 -3.177 -0.114 1.00 1.26 C ATOM 599 O ILE A 41 -7.380 -4.257 -0.572 1.00 1.33 O ATOM 600 CB ILE A 41 -4.995 -2.749 1.412 1.00 1.11 C ATOM 601 CG1 ILE A 41 -4.086 -3.775 0.699 1.00 2.38 C ATOM 602 CG2 ILE A 41 -4.527 -2.573 2.868 1.00 2.08 C ATOM 603 CD1 ILE A 41 -2.854 -3.113 0.081 1.00 3.31 C ATOM 0 H ILE A 41 -6.590 -5.098 1.749 1.00 1.39 H new ATOM 0 HA ILE A 41 -7.050 -2.200 1.763 1.00 1.25 H new ATOM 0 HB ILE A 41 -4.885 -1.816 0.860 1.00 1.11 H new ATOM 0 HG12 ILE A 41 -3.770 -4.537 1.412 1.00 2.38 H new ATOM 0 HG13 ILE A 41 -4.654 -4.284 -0.080 1.00 2.38 H new ATOM 0 HG21 ILE A 41 -3.457 -2.363 2.884 1.00 2.08 H new ATOM 0 HG22 ILE A 41 -5.066 -1.744 3.326 1.00 2.08 H new ATOM 0 HG23 ILE A 41 -4.726 -3.487 3.427 1.00 2.08 H new ATOM 0 HD11 ILE A 41 -2.242 -3.870 -0.410 1.00 3.31 H new ATOM 0 HD12 ILE A 41 -3.169 -2.370 -0.651 1.00 3.31 H new ATOM 0 HD13 ILE A 41 -2.271 -2.627 0.863 1.00 3.31 H new ATOM 615 N SER A 42 -6.927 -2.064 -0.851 1.00 1.24 N ATOM 616 CA SER A 42 -7.216 -1.992 -2.290 1.00 1.24 C ATOM 617 C SER A 42 -5.947 -2.235 -3.115 1.00 1.15 C ATOM 618 O SER A 42 -5.053 -1.391 -3.158 1.00 1.44 O ATOM 619 CB SER A 42 -7.807 -0.618 -2.614 1.00 1.32 C ATOM 620 OG SER A 42 -8.236 -0.554 -3.961 1.00 1.47 O ATOM 0 H SER A 42 -6.666 -1.162 -0.454 1.00 1.24 H new ATOM 0 HA SER A 42 -7.935 -2.769 -2.548 1.00 1.24 H new ATOM 0 HB2 SER A 42 -8.648 -0.415 -1.951 1.00 1.32 H new ATOM 0 HB3 SER A 42 -7.061 0.155 -2.429 1.00 1.32 H new ATOM 0 HG SER A 42 -8.611 0.333 -4.143 1.00 1.47 H new ATOM 626 N GLU A 43 -5.864 -3.366 -3.818 1.00 1.24 N ATOM 627 CA GLU A 43 -4.647 -3.783 -4.544 1.00 1.46 C ATOM 628 C GLU A 43 -4.292 -2.922 -5.775 1.00 1.72 C ATOM 629 O GLU A 43 -3.201 -3.050 -6.332 1.00 2.06 O ATOM 630 CB GLU A 43 -4.756 -5.266 -4.921 1.00 2.02 C ATOM 631 CG GLU A 43 -5.850 -5.533 -5.960 1.00 2.41 C ATOM 632 CD GLU A 43 -5.896 -7.017 -6.308 1.00 3.38 C ATOM 633 OE1 GLU A 43 -6.602 -7.782 -5.607 1.00 4.15 O ATOM 634 OE2 GLU A 43 -5.256 -7.432 -7.303 1.00 4.11 O ATOM 0 H GLU A 43 -6.637 -4.025 -3.905 1.00 1.24 H new ATOM 0 HA GLU A 43 -3.817 -3.625 -3.855 1.00 1.46 H new ATOM 0 HB2 GLU A 43 -3.798 -5.609 -5.312 1.00 2.02 H new ATOM 0 HB3 GLU A 43 -4.962 -5.850 -4.024 1.00 2.02 H new ATOM 0 HG2 GLU A 43 -6.817 -5.213 -5.571 1.00 2.41 H new ATOM 0 HG3 GLU A 43 -5.659 -4.947 -6.859 1.00 2.41 H new ATOM 641 N ASN A 44 -5.188 -2.018 -6.186 1.00 1.90 N ATOM 642 CA ASN A 44 -4.907 -0.997 -7.196 1.00 2.38 C ATOM 643 C ASN A 44 -4.000 0.133 -6.661 1.00 2.53 C ATOM 644 O ASN A 44 -3.449 0.895 -7.454 1.00 3.25 O ATOM 645 CB ASN A 44 -6.253 -0.476 -7.732 1.00 2.34 C ATOM 646 CG ASN A 44 -6.084 0.533 -8.858 1.00 3.06 C ATOM 647 OD1 ASN A 44 -5.769 0.184 -9.986 1.00 4.08 O ATOM 648 ND2 ASN A 44 -6.259 1.804 -8.591 1.00 3.62 N ATOM 0 H ASN A 44 -6.140 -1.976 -5.821 1.00 1.90 H new ATOM 0 HA ASN A 44 -4.338 -1.439 -8.014 1.00 2.38 H new ATOM 0 HB2 ASN A 44 -6.848 -1.317 -8.089 1.00 2.34 H new ATOM 0 HB3 ASN A 44 -6.810 -0.015 -6.917 1.00 2.34 H new ATOM 0 HD21 ASN A 44 -6.132 2.501 -9.325 1.00 3.62 H new ATOM 0 HD22 ASN A 44 -6.522 2.096 -7.650 1.00 3.62 H new ATOM 655 N GLY A 45 -3.810 0.233 -5.342 1.00 2.21 N ATOM 656 CA GLY A 45 -3.067 1.305 -4.684 1.00 2.44 C ATOM 657 C GLY A 45 -3.850 1.871 -3.505 1.00 2.25 C ATOM 658 O GLY A 45 -4.825 2.602 -3.693 1.00 3.35 O ATOM 0 H GLY A 45 -4.182 -0.453 -4.685 1.00 2.21 H new ATOM 0 HA2 GLY A 45 -2.105 0.926 -4.338 1.00 2.44 H new ATOM 0 HA3 GLY A 45 -2.857 2.099 -5.400 1.00 2.44 H new ATOM 662 N TRP A 46 -3.424 1.502 -2.299 1.00 2.42 N ATOM 663 CA TRP A 46 -3.973 1.942 -1.017 1.00 4.19 C ATOM 664 C TRP A 46 -3.017 2.883 -0.266 1.00 3.60 C ATOM 665 O TRP A 46 -3.499 3.768 0.447 1.00 3.84 O ATOM 666 CB TRP A 46 -4.314 0.685 -0.214 1.00 6.23 C ATOM 667 CG TRP A 46 -5.039 0.877 1.083 1.00 8.34 C ATOM 668 CD1 TRP A 46 -4.514 0.627 2.301 1.00 9.13 C ATOM 669 CD2 TRP A 46 -6.420 1.287 1.324 1.00 10.13 C ATOM 670 NE1 TRP A 46 -5.478 0.811 3.274 1.00 11.23 N ATOM 671 CE2 TRP A 46 -6.665 1.248 2.730 1.00 11.91 C ATOM 672 CE3 TRP A 46 -7.492 1.692 0.499 1.00 10.55 C ATOM 673 CZ2 TRP A 46 -7.898 1.603 3.289 1.00 13.90 C ATOM 674 CZ3 TRP A 46 -8.730 2.073 1.053 1.00 12.56 C ATOM 675 CH2 TRP A 46 -8.934 2.032 2.444 1.00 14.20 C ATOM 0 H TRP A 46 -2.645 0.854 -2.183 1.00 2.42 H new ATOM 0 HA TRP A 46 -4.873 2.535 -1.176 1.00 4.19 H new ATOM 0 HB2 TRP A 46 -4.918 0.034 -0.846 1.00 6.23 H new ATOM 0 HB3 TRP A 46 -3.385 0.154 -0.006 1.00 6.23 H new ATOM 0 HD1 TRP A 46 -3.493 0.328 2.487 1.00 9.13 H new ATOM 0 HE1 TRP A 46 -5.329 0.644 4.269 1.00 11.23 H new ATOM 0 HE3 TRP A 46 -7.361 1.710 -0.573 1.00 10.55 H new ATOM 0 HZ2 TRP A 46 -8.051 1.548 4.357 1.00 13.90 H new ATOM 0 HZ3 TRP A 46 -9.529 2.399 0.404 1.00 12.56 H new ATOM 0 HH2 TRP A 46 -9.885 2.330 2.861 1.00 14.20 H new ATOM 686 N CYS A 47 -1.696 2.759 -0.480 1.00 3.05 N ATOM 687 CA CYS A 47 -0.701 3.805 -0.211 1.00 2.65 C ATOM 688 C CYS A 47 0.129 4.155 -1.456 1.00 3.35 C ATOM 689 O CYS A 47 -0.170 3.720 -2.572 1.00 4.18 O ATOM 690 CB CYS A 47 0.164 3.449 1.020 1.00 1.83 C ATOM 691 SG CYS A 47 1.839 2.840 0.769 1.00 1.65 S ATOM 0 H CYS A 47 -1.282 1.905 -0.855 1.00 3.05 H new ATOM 0 HA CYS A 47 -1.240 4.718 0.041 1.00 2.65 H new ATOM 0 HB2 CYS A 47 0.229 4.340 1.644 1.00 1.83 H new ATOM 0 HB3 CYS A 47 -0.376 2.696 1.594 1.00 1.83 H new ATOM 0 HG CYS A 47 2.085 1.886 1.617 1.00 1.65 H new ATOM 696 N ARG A 48 1.132 5.020 -1.258 1.00 3.23 N ATOM 697 CA ARG A 48 2.031 5.505 -2.321 1.00 4.05 C ATOM 698 C ARG A 48 3.507 5.617 -1.920 1.00 3.98 C ATOM 699 O ARG A 48 4.331 5.906 -2.784 1.00 4.80 O ATOM 700 CB ARG A 48 1.449 6.796 -2.944 1.00 4.98 C ATOM 701 CG ARG A 48 1.872 8.155 -2.356 1.00 4.07 C ATOM 702 CD ARG A 48 1.638 8.272 -0.847 1.00 3.91 C ATOM 703 NE ARG A 48 1.407 9.661 -0.423 1.00 4.41 N ATOM 704 CZ ARG A 48 2.268 10.643 -0.240 1.00 4.45 C ATOM 705 NH1 ARG A 48 3.519 10.580 -0.598 1.00 4.29 N ATOM 706 NH2 ARG A 48 1.853 11.730 0.334 1.00 5.49 N ATOM 0 H ARG A 48 1.348 5.411 -0.341 1.00 3.23 H new ATOM 0 HA ARG A 48 2.062 4.735 -3.092 1.00 4.05 H new ATOM 0 HB2 ARG A 48 1.708 6.798 -4.003 1.00 4.98 H new ATOM 0 HB3 ARG A 48 0.363 6.733 -2.882 1.00 4.98 H new ATOM 0 HG2 ARG A 48 2.929 8.318 -2.565 1.00 4.07 H new ATOM 0 HG3 ARG A 48 1.321 8.948 -2.863 1.00 4.07 H new ATOM 0 HD2 ARG A 48 0.780 7.662 -0.567 1.00 3.91 H new ATOM 0 HD3 ARG A 48 2.501 7.871 -0.316 1.00 3.91 H new ATOM 0 HE ARG A 48 0.432 9.902 -0.243 1.00 4.41 H new ATOM 0 HH11 ARG A 48 3.879 9.738 -1.046 1.00 4.29 H new ATOM 0 HH12 ARG A 48 4.138 11.373 -0.430 1.00 4.29 H new ATOM 0 HH21 ARG A 48 0.881 11.810 0.632 1.00 5.49 H new ATOM 0 HH22 ARG A 48 2.499 12.504 0.487 1.00 5.49 H new ATOM 720 N LEU A 49 3.850 5.408 -0.643 1.00 3.25 N ATOM 721 CA LEU A 49 5.215 5.588 -0.114 1.00 3.54 C ATOM 722 C LEU A 49 5.710 4.433 0.785 1.00 2.75 C ATOM 723 O LEU A 49 6.904 4.374 1.072 1.00 3.25 O ATOM 724 CB LEU A 49 5.288 6.989 0.533 1.00 4.55 C ATOM 725 CG LEU A 49 6.662 7.473 1.030 1.00 5.14 C ATOM 726 CD1 LEU A 49 7.750 7.392 -0.040 1.00 5.87 C ATOM 727 CD2 LEU A 49 6.532 8.939 1.450 1.00 6.41 C ATOM 0 H LEU A 49 3.181 5.105 0.065 1.00 3.25 H new ATOM 0 HA LEU A 49 5.929 5.540 -0.936 1.00 3.54 H new ATOM 0 HB2 LEU A 49 4.919 7.714 -0.192 1.00 4.55 H new ATOM 0 HB3 LEU A 49 4.600 7.005 1.378 1.00 4.55 H new ATOM 0 HG LEU A 49 6.955 6.823 1.854 1.00 5.14 H new ATOM 0 HD11 LEU A 49 8.694 7.747 0.373 1.00 5.87 H new ATOM 0 HD12 LEU A 49 7.863 6.358 -0.366 1.00 5.87 H new ATOM 0 HD13 LEU A 49 7.470 8.013 -0.891 1.00 5.87 H new ATOM 0 HD21 LEU A 49 7.496 9.302 1.806 1.00 6.41 H new ATOM 0 HD22 LEU A 49 6.213 9.535 0.595 1.00 6.41 H new ATOM 0 HD23 LEU A 49 5.795 9.025 2.248 1.00 6.41 H new ATOM 739 N TYR A 50 4.836 3.473 1.125 1.00 2.33 N ATOM 740 CA TYR A 50 5.171 2.107 1.561 1.00 2.35 C ATOM 741 C TYR A 50 6.242 1.990 2.675 1.00 3.21 C ATOM 742 O TYR A 50 6.428 2.912 3.472 1.00 4.63 O ATOM 743 CB TYR A 50 5.386 1.233 0.303 1.00 2.02 C ATOM 744 CG TYR A 50 6.427 1.704 -0.705 1.00 2.47 C ATOM 745 CD1 TYR A 50 6.059 2.617 -1.716 1.00 3.86 C ATOM 746 CD2 TYR A 50 7.759 1.246 -0.635 1.00 2.74 C ATOM 747 CE1 TYR A 50 7.031 3.157 -2.582 1.00 4.73 C ATOM 748 CE2 TYR A 50 8.723 1.743 -1.535 1.00 3.69 C ATOM 749 CZ TYR A 50 8.371 2.727 -2.483 1.00 4.45 C ATOM 750 OH TYR A 50 9.329 3.265 -3.282 1.00 5.55 O ATOM 0 H TYR A 50 3.829 3.635 1.103 1.00 2.33 H new ATOM 0 HA TYR A 50 4.322 1.702 2.111 1.00 2.35 H new ATOM 0 HB2 TYR A 50 5.663 0.231 0.631 1.00 2.02 H new ATOM 0 HB3 TYR A 50 4.431 1.146 -0.214 1.00 2.02 H new ATOM 0 HD1 TYR A 50 5.024 2.904 -1.827 1.00 3.86 H new ATOM 0 HD2 TYR A 50 8.040 0.515 0.108 1.00 2.74 H new ATOM 0 HE1 TYR A 50 6.751 3.896 -3.318 1.00 4.73 H new ATOM 0 HE2 TYR A 50 9.736 1.369 -1.499 1.00 3.69 H new ATOM 0 HH TYR A 50 10.194 2.853 -3.078 1.00 5.55 H new