USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 42 SER OG : rot -156:sc= 0.365 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.1 K(o=1.5,f=-0.92) USER MOD Set 2.1: A 25 CYS SG : rot -5:sc= -2.56! USER MOD Set 2.2: A 27 GLN : amide:sc= 0.84 K(o=-1.7,f=-3.8) USER MOD Single : A 6 SER OG : rot 180:sc= 0.286 USER MOD Single : A 7 HIS : no HD1:sc= -0.55 K(o=-0.55,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ -140:sc= 1.26 (180deg=0.654) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.515 K(o=0.51,f=-0.0078) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.2 K(o=1.2,f=-0.91) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0238) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.831 USER MOD Single : A 24 THR OG1 : rot -11:sc= 0.0499 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= 0.201 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 175:sc= -0.826 USER MOD Single : A 50 TYR OH : rot 130:sc= -0.285 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -4.326 -0.153 -10.551 1.00 1.37 N ATOM 78 CA ALA A 5 -4.550 -1.575 -10.276 1.00 1.14 C ATOM 79 C ALA A 5 -5.191 -1.787 -8.891 1.00 0.80 C ATOM 80 O ALA A 5 -5.047 -0.950 -7.996 1.00 0.80 O ATOM 81 CB ALA A 5 -3.216 -2.323 -10.380 1.00 1.27 C ATOM 0 HA ALA A 5 -5.247 -1.971 -11.015 1.00 1.14 H new ATOM 0 HB1 ALA A 5 -3.376 -3.382 -10.176 1.00 1.27 H new ATOM 0 HB2 ALA A 5 -2.809 -2.204 -11.384 1.00 1.27 H new ATOM 0 HB3 ALA A 5 -2.513 -1.916 -9.653 1.00 1.27 H new ATOM 87 N SER A 6 -5.908 -2.891 -8.680 1.00 0.68 N ATOM 88 CA SER A 6 -6.611 -3.086 -7.410 1.00 0.64 C ATOM 89 C SER A 6 -5.669 -3.465 -6.259 1.00 0.52 C ATOM 90 O SER A 6 -4.686 -4.191 -6.411 1.00 0.44 O ATOM 91 CB SER A 6 -7.825 -4.012 -7.546 1.00 0.76 C ATOM 92 OG SER A 6 -7.483 -5.366 -7.753 1.00 0.85 O ATOM 0 H SER A 6 -6.017 -3.649 -9.354 1.00 0.68 H new ATOM 0 HA SER A 6 -7.019 -2.115 -7.131 1.00 0.64 H new ATOM 0 HB2 SER A 6 -8.434 -3.933 -6.645 1.00 0.76 H new ATOM 0 HB3 SER A 6 -8.441 -3.670 -8.378 1.00 0.76 H new ATOM 0 HG SER A 6 -8.300 -5.902 -7.829 1.00 0.85 H new ATOM 98 N HIS A 7 -6.018 -2.989 -5.065 1.00 0.59 N ATOM 99 CA HIS A 7 -5.456 -3.401 -3.767 1.00 0.55 C ATOM 100 C HIS A 7 -5.424 -4.936 -3.600 1.00 0.52 C ATOM 101 O HIS A 7 -4.454 -5.516 -3.114 1.00 0.56 O ATOM 102 CB HIS A 7 -6.327 -2.727 -2.690 1.00 0.87 C ATOM 103 CG HIS A 7 -7.812 -2.742 -2.992 1.00 1.24 C ATOM 104 ND1 HIS A 7 -8.621 -3.878 -3.047 1.00 1.72 N ATOM 105 CD2 HIS A 7 -8.527 -1.686 -3.474 1.00 1.50 C ATOM 106 CE1 HIS A 7 -9.811 -3.470 -3.518 1.00 2.15 C ATOM 107 NE2 HIS A 7 -9.784 -2.155 -3.779 1.00 1.98 N ATOM 0 H HIS A 7 -6.735 -2.270 -4.965 1.00 0.59 H new ATOM 0 HA HIS A 7 -4.415 -3.090 -3.684 1.00 0.55 H new ATOM 0 HB2 HIS A 7 -6.157 -3.226 -1.736 1.00 0.87 H new ATOM 0 HB3 HIS A 7 -6.002 -1.693 -2.571 1.00 0.87 H new ATOM 0 HD2 HIS A 7 -8.173 -0.673 -3.594 1.00 1.50 H new ATOM 0 HE1 HIS A 7 -10.668 -4.110 -3.666 1.00 2.15 H new ATOM 0 HE2 HIS A 7 -10.560 -1.600 -4.140 1.00 1.98 H new ATOM 115 N LYS A 8 -6.472 -5.583 -4.110 1.00 0.66 N ATOM 116 CA LYS A 8 -6.649 -7.028 -4.288 1.00 0.78 C ATOM 117 C LYS A 8 -5.568 -7.637 -5.177 1.00 0.66 C ATOM 118 O LYS A 8 -4.891 -8.566 -4.749 1.00 0.70 O ATOM 119 CB LYS A 8 -8.083 -7.249 -4.807 1.00 0.99 C ATOM 120 CG LYS A 8 -8.440 -8.676 -5.254 1.00 2.11 C ATOM 121 CD LYS A 8 -7.839 -9.080 -6.608 1.00 4.45 C ATOM 122 CE LYS A 8 -8.846 -9.797 -7.510 1.00 5.65 C ATOM 123 NZ LYS A 8 -8.199 -10.231 -8.768 1.00 7.63 N ATOM 0 H LYS A 8 -7.289 -5.068 -4.438 1.00 0.66 H new ATOM 0 HA LYS A 8 -6.528 -7.554 -3.341 1.00 0.78 H new ATOM 0 HB2 LYS A 8 -8.779 -6.954 -4.022 1.00 0.99 H new ATOM 0 HB3 LYS A 8 -8.248 -6.577 -5.649 1.00 0.99 H new ATOM 0 HG2 LYS A 8 -8.099 -9.379 -4.494 1.00 2.11 H new ATOM 0 HG3 LYS A 8 -9.525 -8.767 -5.309 1.00 2.11 H new ATOM 0 HD2 LYS A 8 -7.470 -8.190 -7.118 1.00 4.45 H new ATOM 0 HD3 LYS A 8 -6.980 -9.730 -6.440 1.00 4.45 H new ATOM 0 HE2 LYS A 8 -9.258 -10.661 -6.989 1.00 5.65 H new ATOM 0 HE3 LYS A 8 -9.680 -9.132 -7.734 1.00 5.65 H new ATOM 0 HZ1 LYS A 8 -8.850 -10.076 -9.564 1.00 7.63 H new ATOM 0 HZ2 LYS A 8 -7.330 -9.681 -8.919 1.00 7.63 H new ATOM 0 HZ3 LYS A 8 -7.962 -11.242 -8.706 1.00 7.63 H new ATOM 137 N ASP A 9 -5.391 -7.119 -6.388 1.00 0.65 N ATOM 138 CA ASP A 9 -4.436 -7.606 -7.387 1.00 0.70 C ATOM 139 C ASP A 9 -2.978 -7.481 -6.905 1.00 0.64 C ATOM 140 O ASP A 9 -2.129 -8.309 -7.255 1.00 0.84 O ATOM 141 CB ASP A 9 -4.661 -6.815 -8.692 1.00 0.79 C ATOM 142 CG ASP A 9 -5.681 -7.412 -9.673 1.00 1.25 C ATOM 143 OD1 ASP A 9 -6.070 -8.599 -9.549 1.00 2.22 O ATOM 144 OD2 ASP A 9 -6.062 -6.707 -10.638 1.00 2.34 O ATOM 0 H ASP A 9 -5.928 -6.317 -6.717 1.00 0.65 H new ATOM 0 HA ASP A 9 -4.607 -8.669 -7.558 1.00 0.70 H new ATOM 0 HB2 ASP A 9 -4.984 -5.807 -8.432 1.00 0.79 H new ATOM 0 HB3 ASP A 9 -3.704 -6.721 -9.206 1.00 0.79 H new ATOM 149 N ALA A 10 -2.690 -6.499 -6.049 1.00 0.49 N ATOM 150 CA ALA A 10 -1.409 -6.352 -5.358 1.00 0.53 C ATOM 151 C ALA A 10 -1.279 -7.182 -4.062 1.00 0.53 C ATOM 152 O ALA A 10 -0.224 -7.174 -3.431 1.00 0.67 O ATOM 153 CB ALA A 10 -1.186 -4.863 -5.108 1.00 0.61 C ATOM 0 H ALA A 10 -3.358 -5.766 -5.812 1.00 0.49 H new ATOM 0 HA ALA A 10 -0.628 -6.761 -6.000 1.00 0.53 H new ATOM 0 HB1 ALA A 10 -0.236 -4.719 -4.593 1.00 0.61 H new ATOM 0 HB2 ALA A 10 -1.166 -4.333 -6.060 1.00 0.61 H new ATOM 0 HB3 ALA A 10 -1.996 -4.472 -4.492 1.00 0.61 H new ATOM 159 N GLY A 11 -2.323 -7.898 -3.637 1.00 0.53 N ATOM 160 CA GLY A 11 -2.296 -8.757 -2.449 1.00 0.70 C ATOM 161 C GLY A 11 -2.195 -8.001 -1.121 1.00 0.66 C ATOM 162 O GLY A 11 -1.462 -8.439 -0.233 1.00 0.73 O ATOM 0 H GLY A 11 -3.224 -7.898 -4.115 1.00 0.53 H new ATOM 0 HA2 GLY A 11 -3.199 -9.368 -2.437 1.00 0.70 H new ATOM 0 HA3 GLY A 11 -1.450 -9.440 -2.529 1.00 0.70 H new ATOM 166 N TYR A 12 -2.873 -6.855 -0.980 1.00 0.60 N ATOM 167 CA TYR A 12 -2.753 -6.004 0.213 1.00 0.59 C ATOM 168 C TYR A 12 -3.353 -6.592 1.505 1.00 0.64 C ATOM 169 O TYR A 12 -4.211 -7.484 1.468 1.00 0.81 O ATOM 170 CB TYR A 12 -3.188 -4.556 -0.082 1.00 0.58 C ATOM 171 CG TYR A 12 -4.588 -4.094 0.308 1.00 0.98 C ATOM 172 CD1 TYR A 12 -5.712 -4.946 0.264 1.00 2.02 C ATOM 173 CD2 TYR A 12 -4.761 -2.743 0.671 1.00 2.32 C ATOM 174 CE1 TYR A 12 -6.986 -4.454 0.613 1.00 2.46 C ATOM 175 CE2 TYR A 12 -6.040 -2.233 0.964 1.00 2.68 C ATOM 176 CZ TYR A 12 -7.158 -3.092 0.940 1.00 2.18 C ATOM 177 OH TYR A 12 -8.388 -2.620 1.263 1.00 2.80 O ATOM 0 H TYR A 12 -3.516 -6.492 -1.684 1.00 0.60 H new ATOM 0 HA TYR A 12 -1.688 -5.975 0.445 1.00 0.59 H new ATOM 0 HB2 TYR A 12 -2.477 -3.895 0.413 1.00 0.58 H new ATOM 0 HB3 TYR A 12 -3.079 -4.395 -1.155 1.00 0.58 H new ATOM 0 HD1 TYR A 12 -5.596 -5.977 -0.038 1.00 2.02 H new ATOM 0 HD2 TYR A 12 -3.902 -2.091 0.725 1.00 2.32 H new ATOM 0 HE1 TYR A 12 -7.834 -5.122 0.630 1.00 2.46 H new ATOM 0 HE2 TYR A 12 -6.164 -1.188 1.206 1.00 2.68 H new ATOM 0 HH TYR A 12 -8.329 -1.662 1.462 1.00 2.80 H new ATOM 187 N GLN A 13 -2.888 -6.084 2.648 1.00 0.60 N ATOM 188 CA GLN A 13 -3.336 -6.414 4.008 1.00 0.62 C ATOM 189 C GLN A 13 -3.582 -5.143 4.840 1.00 0.60 C ATOM 190 O GLN A 13 -3.255 -4.031 4.429 1.00 0.65 O ATOM 191 CB GLN A 13 -2.339 -7.371 4.698 1.00 0.60 C ATOM 192 CG GLN A 13 -0.866 -6.990 4.519 1.00 0.58 C ATOM 193 CD GLN A 13 0.076 -7.807 5.376 1.00 0.61 C ATOM 194 OE1 GLN A 13 -0.058 -9.010 5.578 1.00 0.74 O ATOM 195 NE2 GLN A 13 1.088 -7.171 5.902 1.00 0.60 N ATOM 0 H GLN A 13 -2.142 -5.388 2.652 1.00 0.60 H new ATOM 0 HA GLN A 13 -4.291 -6.935 3.933 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -2.566 -7.405 5.764 1.00 0.60 H new ATOM 0 HB3 GLN A 13 -2.491 -8.377 4.308 1.00 0.60 H new ATOM 0 HG2 GLN A 13 -0.591 -7.114 3.471 1.00 0.58 H new ATOM 0 HG3 GLN A 13 -0.740 -5.934 4.759 1.00 0.58 H new ATOM 0 HE21 GLN A 13 1.204 -6.171 5.737 1.00 0.60 H new ATOM 0 HE22 GLN A 13 1.763 -7.674 6.478 1.00 0.60 H new ATOM 204 N GLU A 14 -4.223 -5.271 6.002 1.00 0.63 N ATOM 205 CA GLU A 14 -4.538 -4.143 6.901 1.00 0.67 C ATOM 206 C GLU A 14 -3.330 -3.628 7.710 1.00 0.60 C ATOM 207 O GLU A 14 -3.443 -2.640 8.443 1.00 0.69 O ATOM 208 CB GLU A 14 -5.734 -4.514 7.794 1.00 0.87 C ATOM 209 CG GLU A 14 -5.451 -5.613 8.827 1.00 0.99 C ATOM 210 CD GLU A 14 -6.725 -5.961 9.616 1.00 1.21 C ATOM 211 OE1 GLU A 14 -7.342 -7.029 9.373 1.00 1.96 O ATOM 212 OE2 GLU A 14 -7.142 -5.142 10.475 1.00 1.96 O ATOM 0 H GLU A 14 -4.546 -6.171 6.357 1.00 0.63 H new ATOM 0 HA GLU A 14 -4.815 -3.295 6.274 1.00 0.67 H new ATOM 0 HB2 GLU A 14 -6.068 -3.619 8.319 1.00 0.87 H new ATOM 0 HB3 GLU A 14 -6.558 -4.837 7.158 1.00 0.87 H new ATOM 0 HG2 GLU A 14 -5.075 -6.504 8.324 1.00 0.99 H new ATOM 0 HG3 GLU A 14 -4.672 -5.282 9.513 1.00 0.99 H new ATOM 219 N SER A 15 -2.184 -4.291 7.570 1.00 0.53 N ATOM 220 CA SER A 15 -0.980 -4.106 8.385 1.00 0.51 C ATOM 221 C SER A 15 0.321 -4.027 7.577 1.00 0.55 C ATOM 222 O SER A 15 0.386 -4.477 6.431 1.00 0.89 O ATOM 223 CB SER A 15 -0.860 -5.255 9.396 1.00 0.82 C ATOM 224 OG SER A 15 -1.200 -6.499 8.801 1.00 1.17 O ATOM 0 H SER A 15 -2.061 -5.006 6.853 1.00 0.53 H new ATOM 0 HA SER A 15 -1.103 -3.143 8.881 1.00 0.51 H new ATOM 0 HB2 SER A 15 0.159 -5.299 9.781 1.00 0.82 H new ATOM 0 HB3 SER A 15 -1.514 -5.065 10.247 1.00 0.82 H new ATOM 0 HG SER A 15 -1.114 -7.214 9.466 1.00 1.17 H new ATOM 230 N PRO A 16 1.410 -3.534 8.192 1.00 0.40 N ATOM 231 CA PRO A 16 2.766 -3.738 7.693 1.00 0.34 C ATOM 232 C PRO A 16 3.159 -5.230 7.667 1.00 0.33 C ATOM 233 O PRO A 16 2.555 -6.066 8.346 1.00 0.52 O ATOM 234 CB PRO A 16 3.674 -2.946 8.641 1.00 0.31 C ATOM 235 CG PRO A 16 2.743 -2.042 9.450 1.00 0.38 C ATOM 236 CD PRO A 16 1.426 -2.809 9.453 1.00 0.38 C ATOM 0 HA PRO A 16 2.856 -3.398 6.661 1.00 0.34 H new ATOM 0 HB2 PRO A 16 4.235 -3.614 9.294 1.00 0.31 H new ATOM 0 HB3 PRO A 16 4.403 -2.358 8.084 1.00 0.31 H new ATOM 0 HG2 PRO A 16 3.117 -1.881 10.461 1.00 0.38 H new ATOM 0 HG3 PRO A 16 2.636 -1.060 8.990 1.00 0.38 H new ATOM 0 HD2 PRO A 16 1.368 -3.491 10.301 1.00 0.38 H new ATOM 0 HD3 PRO A 16 0.575 -2.132 9.530 1.00 0.38 H new ATOM 244 N ASN A 17 4.209 -5.569 6.916 1.00 0.37 N ATOM 245 CA ASN A 17 4.819 -6.903 6.871 1.00 0.41 C ATOM 246 C ASN A 17 6.283 -6.834 7.331 1.00 0.46 C ATOM 247 O ASN A 17 7.135 -6.319 6.608 1.00 0.43 O ATOM 248 CB ASN A 17 4.689 -7.455 5.440 1.00 0.52 C ATOM 249 CG ASN A 17 5.622 -8.625 5.144 1.00 0.66 C ATOM 250 OD1 ASN A 17 6.009 -9.404 6.011 1.00 0.78 O ATOM 251 ND2 ASN A 17 6.033 -8.773 3.910 1.00 0.83 N ATOM 0 H ASN A 17 4.675 -4.901 6.301 1.00 0.37 H new ATOM 0 HA ASN A 17 4.304 -7.580 7.553 1.00 0.41 H new ATOM 0 HB2 ASN A 17 3.659 -7.773 5.275 1.00 0.52 H new ATOM 0 HB3 ASN A 17 4.892 -6.652 4.731 1.00 0.52 H new ATOM 0 HD21 ASN A 17 6.671 -9.532 3.673 1.00 0.83 H new ATOM 0 HD22 ASN A 17 5.715 -8.129 3.186 1.00 0.83 H new ATOM 258 N GLY A 18 6.588 -7.369 8.516 1.00 0.80 N ATOM 259 CA GLY A 18 7.939 -7.331 9.080 1.00 0.99 C ATOM 260 C GLY A 18 8.372 -5.885 9.320 1.00 0.88 C ATOM 261 O GLY A 18 7.816 -5.198 10.184 1.00 1.23 O ATOM 0 H GLY A 18 5.906 -7.840 9.111 1.00 0.80 H new ATOM 0 HA2 GLY A 18 7.965 -7.886 10.018 1.00 0.99 H new ATOM 0 HA3 GLY A 18 8.638 -7.819 8.401 1.00 0.99 H new ATOM 265 N ALA A 19 9.322 -5.397 8.527 1.00 0.67 N ATOM 266 CA ALA A 19 9.690 -3.985 8.500 1.00 0.82 C ATOM 267 C ALA A 19 8.844 -3.135 7.528 1.00 0.89 C ATOM 268 O ALA A 19 8.810 -1.913 7.678 1.00 1.38 O ATOM 269 CB ALA A 19 11.181 -3.890 8.169 1.00 1.02 C ATOM 0 H ALA A 19 9.861 -5.974 7.881 1.00 0.67 H new ATOM 0 HA ALA A 19 9.483 -3.563 9.484 1.00 0.82 H new ATOM 0 HB1 ALA A 19 11.482 -2.843 8.143 1.00 1.02 H new ATOM 0 HB2 ALA A 19 11.757 -4.414 8.932 1.00 1.02 H new ATOM 0 HB3 ALA A 19 11.368 -4.346 7.197 1.00 1.02 H new ATOM 275 N LYS A 20 8.180 -3.725 6.524 1.00 0.54 N ATOM 276 CA LYS A 20 7.740 -3.027 5.306 1.00 0.50 C ATOM 277 C LYS A 20 6.321 -2.476 5.410 1.00 0.33 C ATOM 278 O LYS A 20 5.425 -3.173 5.885 1.00 0.27 O ATOM 279 CB LYS A 20 7.826 -4.002 4.126 1.00 0.65 C ATOM 280 CG LYS A 20 9.231 -4.598 3.913 1.00 0.85 C ATOM 281 CD LYS A 20 9.095 -6.078 3.544 1.00 0.78 C ATOM 282 CE LYS A 20 10.410 -6.728 3.095 1.00 1.07 C ATOM 283 NZ LYS A 20 11.503 -6.545 4.076 1.00 1.82 N ATOM 0 H LYS A 20 7.930 -4.714 6.535 1.00 0.54 H new ATOM 0 HA LYS A 20 8.398 -2.170 5.161 1.00 0.50 H new ATOM 0 HB2 LYS A 20 7.117 -4.815 4.286 1.00 0.65 H new ATOM 0 HB3 LYS A 20 7.519 -3.485 3.217 1.00 0.65 H new ATOM 0 HG2 LYS A 20 9.752 -4.059 3.122 1.00 0.85 H new ATOM 0 HG3 LYS A 20 9.827 -4.489 4.819 1.00 0.85 H new ATOM 0 HD2 LYS A 20 8.706 -6.623 4.404 1.00 0.78 H new ATOM 0 HD3 LYS A 20 8.360 -6.178 2.745 1.00 0.78 H new ATOM 0 HE2 LYS A 20 10.247 -7.794 2.934 1.00 1.07 H new ATOM 0 HE3 LYS A 20 10.712 -6.303 2.138 1.00 1.07 H new ATOM 0 HZ1 LYS A 20 12.347 -7.060 3.755 1.00 1.82 H new ATOM 0 HZ2 LYS A 20 11.727 -5.533 4.162 1.00 1.82 H new ATOM 0 HZ3 LYS A 20 11.204 -6.913 5.002 1.00 1.82 H new ATOM 297 N ARG A 21 6.095 -1.251 4.923 1.00 0.44 N ATOM 298 CA ARG A 21 4.759 -0.633 4.827 1.00 0.45 C ATOM 299 C ARG A 21 4.682 0.391 3.695 1.00 0.56 C ATOM 300 O ARG A 21 5.705 0.937 3.288 1.00 0.80 O ATOM 301 CB ARG A 21 4.345 -0.047 6.198 1.00 0.45 C ATOM 302 CG ARG A 21 4.567 1.461 6.362 1.00 0.52 C ATOM 303 CD ARG A 21 4.125 1.945 7.747 1.00 0.54 C ATOM 304 NE ARG A 21 3.966 3.407 7.744 1.00 0.69 N ATOM 305 CZ ARG A 21 4.923 4.298 7.917 1.00 1.41 C ATOM 306 NH1 ARG A 21 6.140 3.995 8.254 1.00 2.01 N ATOM 307 NH2 ARG A 21 4.699 5.559 7.737 1.00 1.72 N ATOM 0 H ARG A 21 6.843 -0.649 4.578 1.00 0.44 H new ATOM 0 HA ARG A 21 4.037 -1.407 4.568 1.00 0.45 H new ATOM 0 HB2 ARG A 21 3.289 -0.262 6.362 1.00 0.45 H new ATOM 0 HB3 ARG A 21 4.901 -0.566 6.979 1.00 0.45 H new ATOM 0 HG2 ARG A 21 5.622 1.693 6.214 1.00 0.52 H new ATOM 0 HG3 ARG A 21 4.011 1.998 5.593 1.00 0.52 H new ATOM 0 HD2 ARG A 21 3.184 1.470 8.024 1.00 0.54 H new ATOM 0 HD3 ARG A 21 4.862 1.653 8.495 1.00 0.54 H new ATOM 0 HE ARG A 21 3.024 3.767 7.593 1.00 0.69 H new ATOM 0 HH11 ARG A 21 6.401 3.020 8.400 1.00 2.01 H new ATOM 0 HH12 ARG A 21 6.835 4.732 8.372 1.00 2.01 H new ATOM 0 HH21 ARG A 21 3.771 5.877 7.457 1.00 1.72 H new ATOM 0 HH22 ARG A 21 5.450 6.235 7.875 1.00 1.72 H new ATOM 321 N CYS A 22 3.470 0.740 3.272 1.00 0.56 N ATOM 322 CA CYS A 22 3.183 1.736 2.244 1.00 0.61 C ATOM 323 C CYS A 22 3.998 3.045 2.336 1.00 0.87 C ATOM 324 O CYS A 22 4.649 3.453 1.374 1.00 1.48 O ATOM 325 CB CYS A 22 1.679 1.987 2.354 1.00 0.51 C ATOM 326 SG CYS A 22 0.795 0.480 1.983 1.00 0.38 S ATOM 0 H CYS A 22 2.624 0.317 3.653 1.00 0.56 H new ATOM 0 HA CYS A 22 3.486 1.352 1.270 1.00 0.61 H new ATOM 0 HB2 CYS A 22 1.429 2.330 3.358 1.00 0.51 H new ATOM 0 HB3 CYS A 22 1.380 2.776 1.664 1.00 0.51 H new ATOM 0 HG CYS A 22 -0.484 0.692 2.079 1.00 0.38 H new ATOM 331 N GLY A 23 4.033 3.683 3.507 1.00 1.02 N ATOM 332 CA GLY A 23 4.814 4.900 3.746 1.00 1.27 C ATOM 333 C GLY A 23 6.315 4.789 3.419 1.00 1.74 C ATOM 334 O GLY A 23 6.895 5.732 2.879 1.00 2.43 O ATOM 0 H GLY A 23 3.514 3.366 4.326 1.00 1.02 H new ATOM 0 HA2 GLY A 23 4.388 5.709 3.152 1.00 1.27 H new ATOM 0 HA3 GLY A 23 4.706 5.182 4.793 1.00 1.27 H new ATOM 338 N THR A 24 6.951 3.638 3.674 1.00 1.73 N ATOM 339 CA THR A 24 8.390 3.413 3.403 1.00 2.40 C ATOM 340 C THR A 24 8.660 2.702 2.074 1.00 2.21 C ATOM 341 O THR A 24 9.753 2.854 1.524 1.00 2.98 O ATOM 342 CB THR A 24 9.095 2.696 4.563 1.00 3.02 C ATOM 343 OG1 THR A 24 8.571 1.402 4.750 1.00 3.48 O ATOM 344 CG2 THR A 24 8.935 3.477 5.868 1.00 3.36 C ATOM 0 H THR A 24 6.484 2.826 4.077 1.00 1.73 H new ATOM 0 HA THR A 24 8.820 4.411 3.313 1.00 2.40 H new ATOM 0 HB THR A 24 10.151 2.629 4.303 1.00 3.02 H new ATOM 0 HG1 THR A 24 7.751 1.302 4.223 1.00 3.48 H new ATOM 0 HG21 THR A 24 9.444 2.947 6.674 1.00 3.36 H new ATOM 0 HG22 THR A 24 9.371 4.469 5.754 1.00 3.36 H new ATOM 0 HG23 THR A 24 7.876 3.572 6.108 1.00 3.36 H new ATOM 352 N CYS A 25 7.645 2.040 1.500 1.00 1.39 N ATOM 353 CA CYS A 25 7.568 1.544 0.114 1.00 1.03 C ATOM 354 C CYS A 25 7.779 2.635 -0.952 1.00 0.90 C ATOM 355 O CYS A 25 7.982 2.322 -2.120 1.00 2.28 O ATOM 356 CB CYS A 25 6.187 0.887 -0.056 1.00 1.05 C ATOM 357 SG CYS A 25 5.631 0.612 -1.754 1.00 0.74 S ATOM 0 H CYS A 25 6.798 1.821 2.025 1.00 1.39 H new ATOM 0 HA CYS A 25 8.381 0.835 -0.044 1.00 1.03 H new ATOM 0 HB2 CYS A 25 6.200 -0.074 0.459 1.00 1.05 H new ATOM 0 HB3 CYS A 25 5.448 1.509 0.449 1.00 1.05 H new ATOM 0 HG CYS A 25 6.489 1.131 -2.581 1.00 0.74 H new ATOM 362 N ARG A 26 7.761 3.922 -0.575 1.00 1.68 N ATOM 363 CA ARG A 26 7.825 5.108 -1.462 1.00 2.24 C ATOM 364 C ARG A 26 6.563 5.315 -2.307 1.00 1.88 C ATOM 365 O ARG A 26 6.237 6.457 -2.631 1.00 2.72 O ATOM 366 CB ARG A 26 9.083 5.100 -2.363 1.00 2.93 C ATOM 367 CG ARG A 26 10.387 4.609 -1.720 1.00 3.16 C ATOM 368 CD ARG A 26 10.905 5.509 -0.598 1.00 4.43 C ATOM 369 NE ARG A 26 11.626 6.678 -1.131 1.00 5.14 N ATOM 370 CZ ARG A 26 11.208 7.928 -1.233 1.00 6.43 C ATOM 371 NH1 ARG A 26 10.063 8.333 -0.762 1.00 7.48 N ATOM 372 NH2 ARG A 26 11.961 8.808 -1.825 1.00 7.19 N ATOM 0 H ARG A 26 7.698 4.185 0.409 1.00 1.68 H new ATOM 0 HA ARG A 26 7.893 5.958 -0.783 1.00 2.24 H new ATOM 0 HB2 ARG A 26 8.876 4.475 -3.232 1.00 2.93 H new ATOM 0 HB3 ARG A 26 9.245 6.113 -2.730 1.00 2.93 H new ATOM 0 HG2 ARG A 26 10.229 3.606 -1.324 1.00 3.16 H new ATOM 0 HG3 ARG A 26 11.153 4.530 -2.491 1.00 3.16 H new ATOM 0 HD2 ARG A 26 10.069 5.845 0.015 1.00 4.43 H new ATOM 0 HD3 ARG A 26 11.567 4.937 0.052 1.00 4.43 H new ATOM 0 HE ARG A 26 12.573 6.499 -1.466 1.00 5.14 H new ATOM 0 HH11 ARG A 26 9.444 7.674 -0.289 1.00 7.48 H new ATOM 0 HH12 ARG A 26 9.785 9.309 -0.866 1.00 7.48 H new ATOM 0 HH21 ARG A 26 12.866 8.531 -2.206 1.00 7.19 H new ATOM 0 HH22 ARG A 26 11.647 9.775 -1.908 1.00 7.19 H new ATOM 386 N GLN A 27 5.838 4.243 -2.628 1.00 0.89 N ATOM 387 CA GLN A 27 4.686 4.279 -3.532 1.00 0.94 C ATOM 388 C GLN A 27 3.400 4.800 -2.864 1.00 1.07 C ATOM 389 O GLN A 27 2.474 5.168 -3.584 1.00 1.94 O ATOM 390 CB GLN A 27 4.512 2.902 -4.201 1.00 1.34 C ATOM 391 CG GLN A 27 5.767 2.510 -5.014 1.00 1.83 C ATOM 392 CD GLN A 27 5.682 1.130 -5.653 1.00 3.29 C ATOM 393 OE1 GLN A 27 5.832 0.963 -6.861 1.00 3.75 O ATOM 394 NE2 GLN A 27 5.478 0.097 -4.869 1.00 4.99 N ATOM 0 H GLN A 27 6.037 3.312 -2.263 1.00 0.89 H new ATOM 0 HA GLN A 27 4.890 5.012 -4.312 1.00 0.94 H new ATOM 0 HB2 GLN A 27 4.319 2.147 -3.439 1.00 1.34 H new ATOM 0 HB3 GLN A 27 3.642 2.922 -4.858 1.00 1.34 H new ATOM 0 HG2 GLN A 27 5.928 3.252 -5.796 1.00 1.83 H new ATOM 0 HG3 GLN A 27 6.637 2.543 -4.359 1.00 1.83 H new ATOM 0 HE21 GLN A 27 5.353 0.235 -3.866 1.00 4.99 H new ATOM 0 HE22 GLN A 27 5.444 -0.843 -5.263 1.00 4.99 H new ATOM 403 N PHE A 28 3.342 4.940 -1.532 1.00 0.75 N ATOM 404 CA PHE A 28 2.220 5.621 -0.877 1.00 0.69 C ATOM 405 C PHE A 28 2.145 7.101 -1.263 1.00 0.69 C ATOM 406 O PHE A 28 3.160 7.810 -1.294 1.00 1.07 O ATOM 407 CB PHE A 28 2.280 5.492 0.644 1.00 0.75 C ATOM 408 CG PHE A 28 1.118 6.180 1.337 1.00 0.70 C ATOM 409 CD1 PHE A 28 -0.188 5.673 1.186 1.00 2.05 C ATOM 410 CD2 PHE A 28 1.325 7.371 2.057 1.00 2.06 C ATOM 411 CE1 PHE A 28 -1.280 6.361 1.746 1.00 2.14 C ATOM 412 CE2 PHE A 28 0.232 8.056 2.618 1.00 2.04 C ATOM 413 CZ PHE A 28 -1.069 7.553 2.457 1.00 0.91 C ATOM 0 H PHE A 28 4.056 4.592 -0.891 1.00 0.75 H new ATOM 0 HA PHE A 28 1.318 5.122 -1.232 1.00 0.69 H new ATOM 0 HB2 PHE A 28 2.286 4.436 0.915 1.00 0.75 H new ATOM 0 HB3 PHE A 28 3.216 5.918 1.004 1.00 0.75 H new ATOM 0 HD1 PHE A 28 -0.351 4.756 0.640 1.00 2.05 H new ATOM 0 HD2 PHE A 28 2.325 7.760 2.179 1.00 2.06 H new ATOM 0 HE1 PHE A 28 -2.281 5.972 1.629 1.00 2.14 H new ATOM 0 HE2 PHE A 28 0.393 8.969 3.172 1.00 2.04 H new ATOM 0 HZ PHE A 28 -1.909 8.084 2.881 1.00 0.91 H new ATOM 423 N ARG A 29 0.922 7.566 -1.514 1.00 0.48 N ATOM 424 CA ARG A 29 0.600 8.864 -2.102 1.00 0.47 C ATOM 425 C ARG A 29 -0.476 9.553 -1.241 1.00 0.56 C ATOM 426 O ARG A 29 -1.656 9.229 -1.374 1.00 0.66 O ATOM 427 CB ARG A 29 0.170 8.561 -3.552 1.00 0.52 C ATOM 428 CG ARG A 29 -0.197 9.775 -4.401 1.00 0.72 C ATOM 429 CD ARG A 29 1.044 10.595 -4.747 1.00 0.90 C ATOM 430 NE ARG A 29 0.719 11.662 -5.710 1.00 1.25 N ATOM 431 CZ ARG A 29 1.410 11.975 -6.792 1.00 2.29 C ATOM 432 NH1 ARG A 29 2.597 11.515 -7.046 1.00 3.13 N ATOM 433 NH2 ARG A 29 0.915 12.763 -7.695 1.00 2.75 N ATOM 0 H ARG A 29 0.087 7.019 -1.302 1.00 0.48 H new ATOM 0 HA ARG A 29 1.433 9.566 -2.125 1.00 0.47 H new ATOM 0 HB2 ARG A 29 0.980 8.026 -4.047 1.00 0.52 H new ATOM 0 HB3 ARG A 29 -0.687 7.888 -3.524 1.00 0.52 H new ATOM 0 HG2 ARG A 29 -0.688 9.448 -5.317 1.00 0.72 H new ATOM 0 HG3 ARG A 29 -0.911 10.398 -3.862 1.00 0.72 H new ATOM 0 HD2 ARG A 29 1.460 11.033 -3.840 1.00 0.90 H new ATOM 0 HD3 ARG A 29 1.810 9.943 -5.166 1.00 0.90 H new ATOM 0 HE ARG A 29 -0.120 12.212 -5.524 1.00 1.25 H new ATOM 0 HH11 ARG A 29 3.046 10.874 -6.392 1.00 3.13 H new ATOM 0 HH12 ARG A 29 3.080 11.794 -7.900 1.00 3.13 H new ATOM 0 HH21 ARG A 29 -0.021 13.151 -7.576 1.00 2.75 H new ATOM 0 HH22 ARG A 29 1.461 12.995 -8.525 1.00 2.75 H new ATOM 447 N PRO A 30 -0.110 10.487 -0.340 1.00 0.64 N ATOM 448 CA PRO A 30 -1.068 11.182 0.525 1.00 0.81 C ATOM 449 C PRO A 30 -2.215 11.858 -0.255 1.00 0.90 C ATOM 450 O PRO A 30 -1.970 12.348 -1.367 1.00 0.90 O ATOM 451 CB PRO A 30 -0.243 12.213 1.306 1.00 1.04 C ATOM 452 CG PRO A 30 1.149 11.588 1.358 1.00 1.05 C ATOM 453 CD PRO A 30 1.253 10.849 0.025 1.00 0.73 C ATOM 0 HA PRO A 30 -1.569 10.470 1.181 1.00 0.81 H new ATOM 0 HB2 PRO A 30 -0.230 13.181 0.804 1.00 1.04 H new ATOM 0 HB3 PRO A 30 -0.647 12.377 2.305 1.00 1.04 H new ATOM 0 HG2 PRO A 30 1.926 12.345 1.460 1.00 1.05 H new ATOM 0 HG3 PRO A 30 1.253 10.908 2.204 1.00 1.05 H new ATOM 0 HD2 PRO A 30 1.706 11.482 -0.738 1.00 0.73 H new ATOM 0 HD3 PRO A 30 1.881 9.963 0.118 1.00 0.73 H new ATOM 461 N PRO A 31 -3.444 11.930 0.299 1.00 1.07 N ATOM 462 CA PRO A 31 -3.838 11.477 1.642 1.00 1.18 C ATOM 463 C PRO A 31 -4.159 9.975 1.762 1.00 1.02 C ATOM 464 O PRO A 31 -4.073 9.425 2.865 1.00 1.08 O ATOM 465 CB PRO A 31 -5.084 12.304 1.975 1.00 1.49 C ATOM 466 CG PRO A 31 -5.734 12.545 0.615 1.00 1.51 C ATOM 467 CD PRO A 31 -4.536 12.667 -0.325 1.00 1.32 C ATOM 0 HA PRO A 31 -3.002 11.618 2.327 1.00 1.18 H new ATOM 0 HB2 PRO A 31 -5.752 11.767 2.648 1.00 1.49 H new ATOM 0 HB3 PRO A 31 -4.823 13.242 2.465 1.00 1.49 H new ATOM 0 HG2 PRO A 31 -6.388 11.721 0.329 1.00 1.51 H new ATOM 0 HG3 PRO A 31 -6.342 13.450 0.613 1.00 1.51 H new ATOM 0 HD2 PRO A 31 -4.770 12.256 -1.307 1.00 1.32 H new ATOM 0 HD3 PRO A 31 -4.264 13.712 -0.473 1.00 1.32 H new ATOM 475 N SER A 32 -4.559 9.313 0.672 1.00 0.93 N ATOM 476 CA SER A 32 -5.080 7.936 0.699 1.00 0.89 C ATOM 477 C SER A 32 -4.968 7.200 -0.646 1.00 0.84 C ATOM 478 O SER A 32 -5.777 6.328 -0.957 1.00 0.92 O ATOM 479 CB SER A 32 -6.525 7.934 1.225 1.00 1.07 C ATOM 480 OG SER A 32 -7.386 8.746 0.444 1.00 1.64 O ATOM 0 H SER A 32 -4.531 9.718 -0.264 1.00 0.93 H new ATOM 0 HA SER A 32 -4.444 7.372 1.382 1.00 0.89 H new ATOM 0 HB2 SER A 32 -6.904 6.912 1.235 1.00 1.07 H new ATOM 0 HB3 SER A 32 -6.534 8.287 2.256 1.00 1.07 H new ATOM 0 HG SER A 32 -8.293 8.712 0.815 1.00 1.64 H new ATOM 486 N SER A 33 -3.960 7.526 -1.452 1.00 0.81 N ATOM 487 CA SER A 33 -3.680 6.904 -2.749 1.00 0.75 C ATOM 488 C SER A 33 -2.385 6.087 -2.724 1.00 0.55 C ATOM 489 O SER A 33 -1.594 6.142 -1.779 1.00 0.49 O ATOM 490 CB SER A 33 -3.576 7.985 -3.827 1.00 0.84 C ATOM 491 OG SER A 33 -4.820 8.620 -4.059 1.00 1.11 O ATOM 0 H SER A 33 -3.290 8.257 -1.213 1.00 0.81 H new ATOM 0 HA SER A 33 -4.502 6.224 -2.973 1.00 0.75 H new ATOM 0 HB2 SER A 33 -2.839 8.729 -3.525 1.00 0.84 H new ATOM 0 HB3 SER A 33 -3.217 7.539 -4.755 1.00 0.84 H new ATOM 0 HG SER A 33 -4.714 9.305 -4.752 1.00 1.11 H new ATOM 497 N CYS A 34 -2.133 5.361 -3.809 1.00 0.52 N ATOM 498 CA CYS A 34 -0.877 4.666 -4.068 1.00 0.39 C ATOM 499 C CYS A 34 -0.451 4.770 -5.545 1.00 0.55 C ATOM 500 O CYS A 34 -1.262 5.017 -6.444 1.00 0.84 O ATOM 501 CB CYS A 34 -1.058 3.230 -3.576 1.00 0.26 C ATOM 502 SG CYS A 34 0.347 2.186 -3.933 1.00 0.41 S ATOM 0 H CYS A 34 -2.818 5.237 -4.554 1.00 0.52 H new ATOM 0 HA CYS A 34 -0.051 5.130 -3.529 1.00 0.39 H new ATOM 0 HB2 CYS A 34 -1.232 3.240 -2.500 1.00 0.26 H new ATOM 0 HB3 CYS A 34 -1.948 2.803 -4.039 1.00 0.26 H new ATOM 0 HG CYS A 34 0.327 1.149 -3.149 1.00 0.41 H new ATOM 507 N ILE A 35 0.845 4.597 -5.794 1.00 0.49 N ATOM 508 CA ILE A 35 1.464 4.505 -7.126 1.00 0.70 C ATOM 509 C ILE A 35 1.467 3.047 -7.634 1.00 0.70 C ATOM 510 O ILE A 35 1.644 2.812 -8.829 1.00 0.97 O ATOM 511 CB ILE A 35 2.856 5.189 -7.108 1.00 1.01 C ATOM 512 CG1 ILE A 35 2.787 6.672 -6.663 1.00 1.14 C ATOM 513 CG2 ILE A 35 3.585 5.106 -8.461 1.00 1.41 C ATOM 514 CD1 ILE A 35 1.925 7.597 -7.536 1.00 2.12 C ATOM 0 H ILE A 35 1.529 4.513 -5.042 1.00 0.49 H new ATOM 0 HA ILE A 35 0.869 5.053 -7.857 1.00 0.70 H new ATOM 0 HB ILE A 35 3.428 4.625 -6.371 1.00 1.01 H new ATOM 0 HG12 ILE A 35 2.404 6.707 -5.643 1.00 1.14 H new ATOM 0 HG13 ILE A 35 3.801 7.071 -6.637 1.00 1.14 H new ATOM 0 HG21 ILE A 35 4.552 5.602 -8.384 1.00 1.41 H new ATOM 0 HG22 ILE A 35 3.734 4.060 -8.731 1.00 1.41 H new ATOM 0 HG23 ILE A 35 2.986 5.597 -9.228 1.00 1.41 H new ATOM 0 HD11 ILE A 35 1.951 8.608 -7.130 1.00 2.12 H new ATOM 0 HD12 ILE A 35 2.315 7.604 -8.554 1.00 2.12 H new ATOM 0 HD13 ILE A 35 0.897 7.235 -7.544 1.00 2.12 H new ATOM 526 N THR A 36 1.156 2.065 -6.781 1.00 0.66 N ATOM 527 CA THR A 36 0.762 0.710 -7.205 1.00 0.89 C ATOM 528 C THR A 36 -0.755 0.574 -7.306 1.00 0.84 C ATOM 529 O THR A 36 -1.236 0.128 -8.349 1.00 1.15 O ATOM 530 CB THR A 36 1.280 -0.364 -6.245 1.00 1.35 C ATOM 531 OG1 THR A 36 2.669 -0.241 -6.090 1.00 1.46 O ATOM 532 CG2 THR A 36 1.046 -1.790 -6.740 1.00 2.45 C ATOM 0 H THR A 36 1.170 2.186 -5.768 1.00 0.66 H new ATOM 0 HA THR A 36 1.211 0.561 -8.187 1.00 0.89 H new ATOM 0 HB THR A 36 0.730 -0.205 -5.317 1.00 1.35 H new ATOM 0 HG1 THR A 36 2.992 -0.931 -5.473 1.00 1.46 H new ATOM 0 HG21 THR A 36 1.438 -2.498 -6.010 1.00 2.45 H new ATOM 0 HG22 THR A 36 -0.023 -1.959 -6.871 1.00 2.45 H new ATOM 0 HG23 THR A 36 1.555 -1.932 -7.693 1.00 2.45 H new ATOM 540 N VAL A 37 -1.498 0.939 -6.250 1.00 0.72 N ATOM 541 CA VAL A 37 -2.902 0.515 -6.066 1.00 0.79 C ATOM 542 C VAL A 37 -3.938 1.643 -6.023 1.00 0.76 C ATOM 543 O VAL A 37 -3.620 2.816 -5.838 1.00 0.76 O ATOM 544 CB VAL A 37 -3.090 -0.425 -4.856 1.00 1.00 C ATOM 545 CG1 VAL A 37 -2.190 -1.656 -4.941 1.00 1.69 C ATOM 546 CG2 VAL A 37 -2.854 0.242 -3.503 1.00 2.08 C ATOM 0 H VAL A 37 -1.148 1.534 -5.500 1.00 0.72 H new ATOM 0 HA VAL A 37 -3.105 -0.038 -6.983 1.00 0.79 H new ATOM 0 HB VAL A 37 -4.139 -0.716 -4.913 1.00 1.00 H new ATOM 0 HG11 VAL A 37 -2.356 -2.289 -4.069 1.00 1.69 H new ATOM 0 HG12 VAL A 37 -2.425 -2.216 -5.846 1.00 1.69 H new ATOM 0 HG13 VAL A 37 -1.146 -1.343 -4.969 1.00 1.69 H new ATOM 0 HG21 VAL A 37 -3.006 -0.487 -2.707 1.00 2.08 H new ATOM 0 HG22 VAL A 37 -1.833 0.621 -3.457 1.00 2.08 H new ATOM 0 HG23 VAL A 37 -3.554 1.068 -3.378 1.00 2.08 H new ATOM 556 N GLU A 38 -5.203 1.263 -6.202 1.00 0.80 N ATOM 557 CA GLU A 38 -6.414 2.057 -5.960 1.00 0.83 C ATOM 558 C GLU A 38 -6.470 2.794 -4.604 1.00 0.80 C ATOM 559 O GLU A 38 -5.935 2.344 -3.587 1.00 0.95 O ATOM 560 CB GLU A 38 -7.624 1.106 -5.993 1.00 0.96 C ATOM 561 CG GLU A 38 -8.199 0.858 -7.393 1.00 1.17 C ATOM 562 CD GLU A 38 -9.486 0.016 -7.368 1.00 2.21 C ATOM 563 OE1 GLU A 38 -9.489 -1.133 -7.875 1.00 3.35 O ATOM 564 OE2 GLU A 38 -10.534 0.516 -6.889 1.00 2.91 O ATOM 0 H GLU A 38 -5.427 0.328 -6.543 1.00 0.80 H new ATOM 0 HA GLU A 38 -6.417 2.822 -6.737 1.00 0.83 H new ATOM 0 HB2 GLU A 38 -7.331 0.150 -5.560 1.00 0.96 H new ATOM 0 HB3 GLU A 38 -8.410 1.516 -5.358 1.00 0.96 H new ATOM 0 HG2 GLU A 38 -8.406 1.816 -7.871 1.00 1.17 H new ATOM 0 HG3 GLU A 38 -7.451 0.352 -8.004 1.00 1.17 H new ATOM 571 N SER A 39 -7.284 3.851 -4.573 1.00 0.81 N ATOM 572 CA SER A 39 -7.694 4.622 -3.384 1.00 0.90 C ATOM 573 C SER A 39 -9.137 4.279 -2.934 1.00 1.11 C ATOM 574 O SER A 39 -9.958 3.896 -3.780 1.00 1.29 O ATOM 575 CB SER A 39 -7.601 6.121 -3.699 1.00 0.99 C ATOM 576 OG SER A 39 -8.575 6.487 -4.666 1.00 1.71 O ATOM 0 H SER A 39 -7.704 4.219 -5.427 1.00 0.81 H new ATOM 0 HA SER A 39 -7.023 4.358 -2.567 1.00 0.90 H new ATOM 0 HB2 SER A 39 -7.749 6.700 -2.788 1.00 0.99 H new ATOM 0 HB3 SER A 39 -6.604 6.360 -4.070 1.00 0.99 H new ATOM 0 HG SER A 39 -8.504 7.446 -4.855 1.00 1.71 H new ATOM 582 N PRO A 40 -9.513 4.430 -1.645 1.00 1.14 N ATOM 583 CA PRO A 40 -8.685 4.844 -0.512 1.00 0.99 C ATOM 584 C PRO A 40 -7.781 3.717 0.020 1.00 0.88 C ATOM 585 O PRO A 40 -8.138 2.534 0.003 1.00 1.05 O ATOM 586 CB PRO A 40 -9.672 5.317 0.560 1.00 1.13 C ATOM 587 CG PRO A 40 -10.885 4.423 0.319 1.00 1.48 C ATOM 588 CD PRO A 40 -10.896 4.283 -1.201 1.00 1.39 C ATOM 0 HA PRO A 40 -7.992 5.630 -0.813 1.00 0.99 H new ATOM 0 HB2 PRO A 40 -9.269 5.190 1.565 1.00 1.13 H new ATOM 0 HB3 PRO A 40 -9.918 6.373 0.446 1.00 1.13 H new ATOM 0 HG2 PRO A 40 -10.782 3.458 0.815 1.00 1.48 H new ATOM 0 HG3 PRO A 40 -11.804 4.876 0.691 1.00 1.48 H new ATOM 0 HD2 PRO A 40 -11.297 3.314 -1.498 1.00 1.39 H new ATOM 0 HD3 PRO A 40 -11.531 5.043 -1.655 1.00 1.39 H new ATOM 596 N ILE A 41 -6.596 4.088 0.498 1.00 0.68 N ATOM 597 CA ILE A 41 -5.560 3.199 1.030 1.00 0.62 C ATOM 598 C ILE A 41 -4.920 3.829 2.281 1.00 0.61 C ATOM 599 O ILE A 41 -4.885 5.055 2.442 1.00 0.74 O ATOM 600 CB ILE A 41 -4.542 2.866 -0.095 1.00 0.60 C ATOM 601 CG1 ILE A 41 -4.110 1.384 -0.146 1.00 0.98 C ATOM 602 CG2 ILE A 41 -3.320 3.795 -0.115 1.00 1.23 C ATOM 603 CD1 ILE A 41 -3.350 0.820 1.059 1.00 1.79 C ATOM 0 H ILE A 41 -6.315 5.068 0.527 1.00 0.68 H new ATOM 0 HA ILE A 41 -5.990 2.252 1.355 1.00 0.62 H new ATOM 0 HB ILE A 41 -5.108 3.054 -1.008 1.00 0.60 H new ATOM 0 HG12 ILE A 41 -5.005 0.779 -0.291 1.00 0.98 H new ATOM 0 HG13 ILE A 41 -3.486 1.247 -1.029 1.00 0.98 H new ATOM 0 HG21 ILE A 41 -2.654 3.502 -0.926 1.00 1.23 H new ATOM 0 HG22 ILE A 41 -3.647 4.823 -0.267 1.00 1.23 H new ATOM 0 HG23 ILE A 41 -2.790 3.720 0.835 1.00 1.23 H new ATOM 0 HD11 ILE A 41 -3.113 -0.229 0.881 1.00 1.79 H new ATOM 0 HD12 ILE A 41 -2.427 1.381 1.202 1.00 1.79 H new ATOM 0 HD13 ILE A 41 -3.969 0.906 1.952 1.00 1.79 H new ATOM 615 N SER A 42 -4.402 2.984 3.169 1.00 0.65 N ATOM 616 CA SER A 42 -3.668 3.394 4.365 1.00 0.74 C ATOM 617 C SER A 42 -2.175 3.561 4.092 1.00 0.65 C ATOM 618 O SER A 42 -1.573 2.752 3.395 1.00 0.57 O ATOM 619 CB SER A 42 -3.860 2.359 5.469 1.00 0.89 C ATOM 620 OG SER A 42 -3.254 2.848 6.644 1.00 1.15 O ATOM 0 H SER A 42 -4.482 1.971 3.075 1.00 0.65 H new ATOM 0 HA SER A 42 -4.066 4.360 4.676 1.00 0.74 H new ATOM 0 HB2 SER A 42 -4.921 2.176 5.637 1.00 0.89 H new ATOM 0 HB3 SER A 42 -3.414 1.408 5.179 1.00 0.89 H new ATOM 0 HG SER A 42 -3.030 2.098 7.233 1.00 1.15 H new ATOM 626 N GLU A 43 -1.533 4.514 4.764 1.00 0.79 N ATOM 627 CA GLU A 43 -0.066 4.662 4.787 1.00 0.79 C ATOM 628 C GLU A 43 0.682 3.484 5.452 1.00 0.74 C ATOM 629 O GLU A 43 1.913 3.438 5.446 1.00 0.84 O ATOM 630 CB GLU A 43 0.279 5.999 5.446 1.00 0.92 C ATOM 631 CG GLU A 43 -0.040 6.041 6.944 1.00 1.02 C ATOM 632 CD GLU A 43 1.183 5.713 7.799 1.00 2.14 C ATOM 633 OE1 GLU A 43 2.145 6.520 7.819 1.00 3.01 O ATOM 634 OE2 GLU A 43 1.222 4.632 8.430 1.00 3.39 O ATOM 0 H GLU A 43 -2.018 5.219 5.319 1.00 0.79 H new ATOM 0 HA GLU A 43 0.283 4.648 3.754 1.00 0.79 H new ATOM 0 HB2 GLU A 43 1.340 6.203 5.302 1.00 0.92 H new ATOM 0 HB3 GLU A 43 -0.270 6.795 4.943 1.00 0.92 H new ATOM 0 HG2 GLU A 43 -0.412 7.031 7.208 1.00 1.02 H new ATOM 0 HG3 GLU A 43 -0.838 5.332 7.165 1.00 1.02 H new ATOM 641 N ASN A 44 -0.060 2.511 5.987 1.00 0.67 N ATOM 642 CA ASN A 44 0.414 1.241 6.545 1.00 0.63 C ATOM 643 C ASN A 44 -0.245 -0.022 5.930 1.00 0.61 C ATOM 644 O ASN A 44 -0.010 -1.120 6.430 1.00 1.33 O ATOM 645 CB ASN A 44 0.271 1.315 8.078 1.00 0.83 C ATOM 646 CG ASN A 44 -1.082 1.771 8.543 1.00 1.30 C ATOM 647 OD1 ASN A 44 -2.089 1.073 8.472 1.00 1.74 O ATOM 648 ND2 ASN A 44 -1.134 3.003 8.966 1.00 2.27 N ATOM 0 H ASN A 44 -1.075 2.595 6.046 1.00 0.67 H new ATOM 0 HA ASN A 44 1.462 1.116 6.274 1.00 0.63 H new ATOM 0 HB2 ASN A 44 0.476 0.331 8.500 1.00 0.83 H new ATOM 0 HB3 ASN A 44 1.027 1.995 8.471 1.00 0.83 H new ATOM 0 HD21 ASN A 44 -2.027 3.408 9.248 1.00 2.27 H new ATOM 0 HD22 ASN A 44 -0.282 3.562 9.015 1.00 2.27 H new ATOM 655 N GLY A 45 -1.050 0.106 4.868 1.00 0.88 N ATOM 656 CA GLY A 45 -1.848 -0.980 4.266 1.00 1.06 C ATOM 657 C GLY A 45 -1.103 -1.899 3.286 1.00 1.25 C ATOM 658 O GLY A 45 -1.602 -2.116 2.183 1.00 2.39 O ATOM 0 H GLY A 45 -1.171 0.996 4.385 1.00 0.88 H new ATOM 0 HA2 GLY A 45 -2.256 -1.593 5.070 1.00 1.06 H new ATOM 0 HA3 GLY A 45 -2.695 -0.535 3.744 1.00 1.06 H new ATOM 662 N TRP A 46 0.075 -2.400 3.675 1.00 0.73 N ATOM 663 CA TRP A 46 1.090 -3.003 2.791 1.00 0.62 C ATOM 664 C TRP A 46 0.560 -4.028 1.772 1.00 0.49 C ATOM 665 O TRP A 46 -0.265 -4.888 2.101 1.00 0.48 O ATOM 666 CB TRP A 46 2.158 -3.681 3.662 1.00 0.66 C ATOM 667 CG TRP A 46 3.291 -4.350 2.939 1.00 0.66 C ATOM 668 CD1 TRP A 46 4.414 -3.755 2.478 1.00 0.72 C ATOM 669 CD2 TRP A 46 3.396 -5.751 2.530 1.00 0.68 C ATOM 670 NE1 TRP A 46 5.217 -4.694 1.859 1.00 0.78 N ATOM 671 CE2 TRP A 46 4.638 -5.942 1.858 1.00 0.74 C ATOM 672 CE3 TRP A 46 2.553 -6.878 2.637 1.00 0.69 C ATOM 673 CZ2 TRP A 46 5.028 -7.184 1.336 1.00 0.81 C ATOM 674 CZ3 TRP A 46 2.926 -8.128 2.108 1.00 0.76 C ATOM 675 CH2 TRP A 46 4.160 -8.282 1.454 1.00 0.81 C ATOM 0 H TRP A 46 0.363 -2.398 4.654 1.00 0.73 H new ATOM 0 HA TRP A 46 1.487 -2.180 2.197 1.00 0.62 H new ATOM 0 HB2 TRP A 46 2.578 -2.931 4.332 1.00 0.66 H new ATOM 0 HB3 TRP A 46 1.665 -4.426 4.286 1.00 0.66 H new ATOM 0 HD1 TRP A 46 4.648 -2.705 2.578 1.00 0.72 H new ATOM 0 HE1 TRP A 46 6.129 -4.487 1.452 1.00 0.78 H new ATOM 0 HE3 TRP A 46 1.600 -6.779 3.136 1.00 0.69 H new ATOM 0 HZ2 TRP A 46 5.985 -7.295 0.849 1.00 0.81 H new ATOM 0 HZ3 TRP A 46 2.260 -8.973 2.205 1.00 0.76 H new ATOM 0 HH2 TRP A 46 4.440 -9.241 1.044 1.00 0.81 H new ATOM 686 N CYS A 47 1.123 -4.008 0.558 1.00 0.50 N ATOM 687 CA CYS A 47 0.872 -4.979 -0.507 1.00 0.46 C ATOM 688 C CYS A 47 2.159 -5.625 -1.043 1.00 0.43 C ATOM 689 O CYS A 47 3.275 -5.155 -0.830 1.00 0.50 O ATOM 690 CB CYS A 47 0.069 -4.278 -1.608 1.00 0.49 C ATOM 691 SG CYS A 47 1.150 -3.411 -2.747 1.00 0.46 S ATOM 0 H CYS A 47 1.790 -3.287 0.283 1.00 0.50 H new ATOM 0 HA CYS A 47 0.296 -5.812 -0.104 1.00 0.46 H new ATOM 0 HB2 CYS A 47 -0.524 -5.012 -2.153 1.00 0.49 H new ATOM 0 HB3 CYS A 47 -0.631 -3.573 -1.159 1.00 0.49 H new ATOM 0 HG CYS A 47 0.447 -2.921 -3.724 1.00 0.46 H new ATOM 696 N ARG A 48 2.013 -6.725 -1.785 1.00 0.46 N ATOM 697 CA ARG A 48 3.126 -7.558 -2.277 1.00 0.62 C ATOM 698 C ARG A 48 3.894 -6.899 -3.435 1.00 0.74 C ATOM 699 O ARG A 48 4.991 -7.354 -3.771 1.00 1.01 O ATOM 700 CB ARG A 48 2.595 -8.961 -2.641 1.00 0.73 C ATOM 701 CG ARG A 48 1.857 -9.645 -1.469 1.00 1.18 C ATOM 702 CD ARG A 48 1.193 -10.971 -1.861 1.00 2.17 C ATOM 703 NE ARG A 48 2.139 -12.103 -1.897 1.00 2.37 N ATOM 704 CZ ARG A 48 1.902 -13.286 -2.438 1.00 3.32 C ATOM 705 NH1 ARG A 48 0.820 -13.560 -3.111 1.00 4.44 N ATOM 706 NH2 ARG A 48 2.750 -14.262 -2.317 1.00 3.77 N ATOM 0 H ARG A 48 1.098 -7.074 -2.070 1.00 0.46 H new ATOM 0 HA ARG A 48 3.858 -7.661 -1.476 1.00 0.62 H new ATOM 0 HB2 ARG A 48 1.919 -8.879 -3.492 1.00 0.73 H new ATOM 0 HB3 ARG A 48 3.428 -9.589 -2.956 1.00 0.73 H new ATOM 0 HG2 ARG A 48 2.564 -9.826 -0.660 1.00 1.18 H new ATOM 0 HG3 ARG A 48 1.097 -8.966 -1.082 1.00 1.18 H new ATOM 0 HD2 ARG A 48 0.395 -11.194 -1.153 1.00 2.17 H new ATOM 0 HD3 ARG A 48 0.728 -10.862 -2.841 1.00 2.17 H new ATOM 0 HE ARG A 48 3.053 -11.961 -1.468 1.00 2.37 H new ATOM 0 HH11 ARG A 48 0.105 -12.844 -3.241 1.00 4.44 H new ATOM 0 HH12 ARG A 48 0.688 -14.490 -3.508 1.00 4.44 H new ATOM 0 HH21 ARG A 48 3.617 -14.123 -1.797 1.00 3.77 H new ATOM 0 HH22 ARG A 48 2.549 -15.168 -2.742 1.00 3.77 H new ATOM 720 N LEU A 49 3.371 -5.811 -4.015 1.00 0.68 N ATOM 721 CA LEU A 49 3.954 -5.057 -5.144 1.00 0.88 C ATOM 722 C LEU A 49 4.652 -3.743 -4.713 1.00 0.96 C ATOM 723 O LEU A 49 5.162 -2.995 -5.553 1.00 1.28 O ATOM 724 CB LEU A 49 2.878 -4.852 -6.229 1.00 0.99 C ATOM 725 CG LEU A 49 2.709 -6.025 -7.216 1.00 1.54 C ATOM 726 CD1 LEU A 49 2.366 -7.355 -6.541 1.00 2.97 C ATOM 727 CD2 LEU A 49 1.596 -5.687 -8.211 1.00 1.74 C ATOM 0 H LEU A 49 2.488 -5.410 -3.699 1.00 0.68 H new ATOM 0 HA LEU A 49 4.763 -5.650 -5.571 1.00 0.88 H new ATOM 0 HB2 LEU A 49 1.921 -4.669 -5.739 1.00 0.99 H new ATOM 0 HB3 LEU A 49 3.123 -3.954 -6.796 1.00 0.99 H new ATOM 0 HG LEU A 49 3.672 -6.154 -7.709 1.00 1.54 H new ATOM 0 HD11 LEU A 49 2.263 -8.132 -7.299 1.00 2.97 H new ATOM 0 HD12 LEU A 49 3.162 -7.627 -5.848 1.00 2.97 H new ATOM 0 HD13 LEU A 49 1.428 -7.254 -5.995 1.00 2.97 H new ATOM 0 HD21 LEU A 49 1.471 -6.512 -8.912 1.00 1.74 H new ATOM 0 HD22 LEU A 49 0.663 -5.525 -7.672 1.00 1.74 H new ATOM 0 HD23 LEU A 49 1.860 -4.783 -8.759 1.00 1.74 H new ATOM 739 N TYR A 50 4.771 -3.515 -3.403 1.00 0.92 N ATOM 740 CA TYR A 50 5.631 -2.511 -2.765 1.00 1.11 C ATOM 741 C TYR A 50 7.100 -2.496 -3.276 1.00 1.50 C ATOM 742 O TYR A 50 7.575 -3.487 -3.850 1.00 1.86 O ATOM 743 CB TYR A 50 5.594 -2.763 -1.250 1.00 1.48 C ATOM 744 CG TYR A 50 6.563 -3.823 -0.779 1.00 1.73 C ATOM 745 CD1 TYR A 50 6.457 -5.144 -1.248 1.00 2.92 C ATOM 746 CD2 TYR A 50 7.623 -3.462 0.064 1.00 2.34 C ATOM 747 CE1 TYR A 50 7.463 -6.081 -0.965 1.00 3.68 C ATOM 748 CE2 TYR A 50 8.616 -4.404 0.374 1.00 2.89 C ATOM 749 CZ TYR A 50 8.557 -5.706 -0.163 1.00 3.31 C ATOM 750 OH TYR A 50 9.562 -6.586 0.061 1.00 4.22 O ATOM 0 H TYR A 50 4.241 -4.055 -2.719 1.00 0.92 H new ATOM 0 HA TYR A 50 5.239 -1.528 -3.026 1.00 1.11 H new ATOM 0 HB2 TYR A 50 5.812 -1.829 -0.731 1.00 1.48 H new ATOM 0 HB3 TYR A 50 4.584 -3.057 -0.966 1.00 1.48 H new ATOM 0 HD1 TYR A 50 5.596 -5.440 -1.830 1.00 2.92 H new ATOM 0 HD2 TYR A 50 7.675 -2.464 0.473 1.00 2.34 H new ATOM 0 HE1 TYR A 50 7.398 -7.084 -1.360 1.00 3.68 H new ATOM 0 HE2 TYR A 50 9.430 -4.130 1.028 1.00 2.89 H new ATOM 0 HH TYR A 50 10.422 -6.155 -0.126 1.00 4.22 H new