USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 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 Single : A 4 LYS NZ :NH3+ -174:sc= 1.29 (180deg=1.2) USER MOD Single : A 6 SER OG : rot 180:sc= 0.175 USER MOD Single : A 7 HIS : no HD1:sc= 0.792 K(o=0.79,f=-4.3!) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc=-0.00312 (180deg=-0.0752) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.395 X(o=-0.4,f=-0.055) USER MOD Single : A 15 SER OG : rot -93:sc= 1.25 USER MOD Single : A 17 ASN : amide:sc=-0.00103 K(o=-0.001,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.81 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.416 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.097) 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 180:sc= -0.85! 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 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.165 K(o=-0.17,f=-1.3!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.095 6.732 3.633 1.00 3.07 N ATOM 56 CA LYS A 4 -9.975 5.912 3.118 1.00 2.14 C ATOM 57 C LYS A 4 -10.479 4.620 2.481 1.00 2.09 C ATOM 58 O LYS A 4 -11.625 4.207 2.683 1.00 2.60 O ATOM 59 CB LYS A 4 -8.932 5.612 4.214 1.00 1.35 C ATOM 60 CG LYS A 4 -8.492 6.921 4.871 1.00 1.44 C ATOM 61 CD LYS A 4 -7.331 6.806 5.865 1.00 1.87 C ATOM 62 CE LYS A 4 -6.008 6.455 5.181 1.00 2.82 C ATOM 63 NZ LYS A 4 -4.902 6.361 6.162 1.00 4.21 N ATOM 0 HA LYS A 4 -9.480 6.500 2.345 1.00 2.14 H new ATOM 0 HB2 LYS A 4 -9.357 4.942 4.962 1.00 1.35 H new ATOM 0 HB3 LYS A 4 -8.071 5.102 3.782 1.00 1.35 H new ATOM 0 HG2 LYS A 4 -8.207 7.622 4.087 1.00 1.44 H new ATOM 0 HG3 LYS A 4 -9.349 7.353 5.389 1.00 1.44 H new ATOM 0 HD2 LYS A 4 -7.221 7.749 6.401 1.00 1.87 H new ATOM 0 HD3 LYS A 4 -7.566 6.043 6.607 1.00 1.87 H new ATOM 0 HE2 LYS A 4 -6.110 5.507 4.653 1.00 2.82 H new ATOM 0 HE3 LYS A 4 -5.771 7.212 4.434 1.00 2.82 H new ATOM 0 HZ1 LYS A 4 -4.002 6.223 5.659 1.00 4.21 H new ATOM 0 HZ2 LYS A 4 -4.856 7.238 6.719 1.00 4.21 H new ATOM 0 HZ3 LYS A 4 -5.070 5.556 6.798 1.00 4.21 H new ATOM 77 N ALA A 5 -9.607 3.977 1.719 1.00 1.69 N ATOM 78 CA ALA A 5 -9.898 2.696 1.073 1.00 1.61 C ATOM 79 C ALA A 5 -9.702 1.507 2.034 1.00 1.16 C ATOM 80 O ALA A 5 -8.693 1.440 2.739 1.00 0.92 O ATOM 81 CB ALA A 5 -9.033 2.563 -0.187 1.00 1.80 C ATOM 0 H ALA A 5 -8.669 4.328 1.527 1.00 1.69 H new ATOM 0 HA ALA A 5 -10.949 2.676 0.785 1.00 1.61 H new ATOM 0 HB1 ALA A 5 -9.244 1.611 -0.674 1.00 1.80 H new ATOM 0 HB2 ALA A 5 -9.260 3.380 -0.872 1.00 1.80 H new ATOM 0 HB3 ALA A 5 -7.979 2.604 0.089 1.00 1.80 H new ATOM 87 N SER A 6 -10.620 0.538 2.027 1.00 1.22 N ATOM 88 CA SER A 6 -10.396 -0.768 2.663 1.00 1.10 C ATOM 89 C SER A 6 -9.378 -1.599 1.879 1.00 0.89 C ATOM 90 O SER A 6 -9.159 -1.374 0.687 1.00 0.89 O ATOM 91 CB SER A 6 -11.707 -1.546 2.824 1.00 1.36 C ATOM 92 OG SER A 6 -12.160 -2.093 1.596 1.00 1.38 O ATOM 0 H SER A 6 -11.534 0.632 1.584 1.00 1.22 H new ATOM 0 HA SER A 6 -9.991 -0.576 3.657 1.00 1.10 H new ATOM 0 HB2 SER A 6 -11.564 -2.349 3.547 1.00 1.36 H new ATOM 0 HB3 SER A 6 -12.473 -0.885 3.229 1.00 1.36 H new ATOM 0 HG SER A 6 -12.996 -2.582 1.744 1.00 1.38 H new ATOM 98 N HIS A 7 -8.792 -2.624 2.501 1.00 0.86 N ATOM 99 CA HIS A 7 -7.854 -3.532 1.807 1.00 0.79 C ATOM 100 C HIS A 7 -8.503 -4.343 0.658 1.00 0.87 C ATOM 101 O HIS A 7 -7.799 -4.835 -0.233 1.00 0.92 O ATOM 102 CB HIS A 7 -7.108 -4.397 2.836 1.00 0.95 C ATOM 103 CG HIS A 7 -6.033 -3.615 3.555 1.00 1.60 C ATOM 104 ND1 HIS A 7 -4.701 -3.531 3.145 1.00 2.70 N ATOM 105 CD2 HIS A 7 -6.223 -2.744 4.589 1.00 1.85 C ATOM 106 CE1 HIS A 7 -4.132 -2.584 3.906 1.00 3.38 C ATOM 107 NE2 HIS A 7 -5.016 -2.111 4.796 1.00 2.84 N ATOM 0 H HIS A 7 -8.945 -2.852 3.483 1.00 0.86 H new ATOM 0 HA HIS A 7 -7.115 -2.918 1.291 1.00 0.79 H new ATOM 0 HB2 HIS A 7 -7.819 -4.790 3.563 1.00 0.95 H new ATOM 0 HB3 HIS A 7 -6.659 -5.254 2.333 1.00 0.95 H new ATOM 0 HD2 HIS A 7 -7.139 -2.583 5.137 1.00 1.85 H new ATOM 0 HE1 HIS A 7 -3.109 -2.251 3.815 1.00 3.38 H new ATOM 0 HE2 HIS A 7 -4.828 -1.403 5.506 1.00 2.84 H new ATOM 115 N LYS A 8 -9.845 -4.415 0.621 1.00 1.15 N ATOM 116 CA LYS A 8 -10.659 -4.977 -0.476 1.00 1.30 C ATOM 117 C LYS A 8 -10.796 -4.013 -1.651 1.00 1.34 C ATOM 118 O LYS A 8 -10.484 -4.353 -2.790 1.00 1.41 O ATOM 119 CB LYS A 8 -12.069 -5.315 0.035 1.00 1.59 C ATOM 120 CG LYS A 8 -12.129 -6.249 1.244 1.00 1.98 C ATOM 121 CD LYS A 8 -11.629 -7.668 0.930 1.00 2.17 C ATOM 122 CE LYS A 8 -11.653 -8.614 2.141 1.00 3.49 C ATOM 123 NZ LYS A 8 -10.789 -8.130 3.242 1.00 5.11 N ATOM 0 H LYS A 8 -10.420 -4.068 1.389 1.00 1.15 H new ATOM 0 HA LYS A 8 -10.143 -5.873 -0.821 1.00 1.30 H new ATOM 0 HB2 LYS A 8 -12.575 -4.385 0.292 1.00 1.59 H new ATOM 0 HB3 LYS A 8 -12.632 -5.769 -0.780 1.00 1.59 H new ATOM 0 HG2 LYS A 8 -11.530 -5.829 2.051 1.00 1.98 H new ATOM 0 HG3 LYS A 8 -13.156 -6.303 1.604 1.00 1.98 H new ATOM 0 HD2 LYS A 8 -12.243 -8.093 0.136 1.00 2.17 H new ATOM 0 HD3 LYS A 8 -10.610 -7.608 0.547 1.00 2.17 H new ATOM 0 HE2 LYS A 8 -12.677 -8.715 2.502 1.00 3.49 H new ATOM 0 HE3 LYS A 8 -11.324 -9.606 1.832 1.00 3.49 H new ATOM 0 HZ1 LYS A 8 -10.727 -8.859 3.981 1.00 5.11 H new ATOM 0 HZ2 LYS A 8 -9.838 -7.928 2.874 1.00 5.11 H new ATOM 0 HZ3 LYS A 8 -11.195 -7.262 3.646 1.00 5.11 H new ATOM 137 N ASP A 9 -11.256 -2.798 -1.372 1.00 1.39 N ATOM 138 CA ASP A 9 -11.408 -1.720 -2.347 1.00 1.56 C ATOM 139 C ASP A 9 -10.055 -1.241 -2.923 1.00 1.50 C ATOM 140 O ASP A 9 -9.973 -0.845 -4.092 1.00 1.80 O ATOM 141 CB ASP A 9 -12.170 -0.586 -1.643 1.00 1.63 C ATOM 142 CG ASP A 9 -13.686 -0.814 -1.529 1.00 1.66 C ATOM 143 OD1 ASP A 9 -14.297 -1.413 -2.448 1.00 2.68 O ATOM 144 OD2 ASP A 9 -14.303 -0.335 -0.549 1.00 2.49 O ATOM 0 H ASP A 9 -11.543 -2.526 -0.432 1.00 1.39 H new ATOM 0 HA ASP A 9 -11.964 -2.077 -3.214 1.00 1.56 H new ATOM 0 HB2 ASP A 9 -11.758 -0.455 -0.642 1.00 1.63 H new ATOM 0 HB3 ASP A 9 -11.994 0.344 -2.184 1.00 1.63 H new ATOM 149 N ALA A 10 -8.975 -1.338 -2.141 1.00 1.22 N ATOM 150 CA ALA A 10 -7.602 -1.048 -2.558 1.00 1.27 C ATOM 151 C ALA A 10 -6.925 -2.192 -3.338 1.00 1.32 C ATOM 152 O ALA A 10 -6.006 -1.929 -4.114 1.00 1.43 O ATOM 153 CB ALA A 10 -6.794 -0.681 -1.307 1.00 1.12 C ATOM 0 H ALA A 10 -9.037 -1.631 -1.166 1.00 1.22 H new ATOM 0 HA ALA A 10 -7.635 -0.217 -3.263 1.00 1.27 H new ATOM 0 HB1 ALA A 10 -5.765 -0.460 -1.590 1.00 1.12 H new ATOM 0 HB2 ALA A 10 -7.236 0.195 -0.832 1.00 1.12 H new ATOM 0 HB3 ALA A 10 -6.806 -1.517 -0.608 1.00 1.12 H new ATOM 159 N GLY A 11 -7.346 -3.449 -3.162 1.00 1.32 N ATOM 160 CA GLY A 11 -6.715 -4.603 -3.815 1.00 1.47 C ATOM 161 C GLY A 11 -5.329 -4.966 -3.257 1.00 1.43 C ATOM 162 O GLY A 11 -4.419 -5.271 -4.032 1.00 1.60 O ATOM 0 H GLY A 11 -8.134 -3.696 -2.563 1.00 1.32 H new ATOM 0 HA2 GLY A 11 -7.372 -5.467 -3.714 1.00 1.47 H new ATOM 0 HA3 GLY A 11 -6.622 -4.396 -4.881 1.00 1.47 H new ATOM 166 N TYR A 12 -5.167 -4.936 -1.926 1.00 1.27 N ATOM 167 CA TYR A 12 -3.954 -5.405 -1.227 1.00 1.29 C ATOM 168 C TYR A 12 -3.581 -6.853 -1.607 1.00 1.32 C ATOM 169 O TYR A 12 -4.448 -7.660 -1.957 1.00 1.46 O ATOM 170 CB TYR A 12 -4.168 -5.298 0.298 1.00 1.49 C ATOM 171 CG TYR A 12 -3.149 -6.053 1.145 1.00 1.95 C ATOM 172 CD1 TYR A 12 -1.905 -5.471 1.456 1.00 2.53 C ATOM 173 CD2 TYR A 12 -3.420 -7.375 1.558 1.00 3.01 C ATOM 174 CE1 TYR A 12 -0.924 -6.218 2.143 1.00 2.99 C ATOM 175 CE2 TYR A 12 -2.433 -8.131 2.224 1.00 3.60 C ATOM 176 CZ TYR A 12 -1.173 -7.561 2.500 1.00 3.20 C ATOM 177 OH TYR A 12 -0.208 -8.300 3.110 1.00 3.87 O ATOM 0 H TYR A 12 -5.883 -4.581 -1.293 1.00 1.27 H new ATOM 0 HA TYR A 12 -3.125 -4.769 -1.536 1.00 1.29 H new ATOM 0 HB2 TYR A 12 -4.145 -4.245 0.580 1.00 1.49 H new ATOM 0 HB3 TYR A 12 -5.164 -5.670 0.537 1.00 1.49 H new ATOM 0 HD1 TYR A 12 -1.701 -4.450 1.168 1.00 2.53 H new ATOM 0 HD2 TYR A 12 -4.389 -7.810 1.363 1.00 3.01 H new ATOM 0 HE1 TYR A 12 0.021 -5.760 2.397 1.00 2.99 H new ATOM 0 HE2 TYR A 12 -2.642 -9.147 2.523 1.00 3.60 H new ATOM 0 HH TYR A 12 -0.549 -9.202 3.286 1.00 3.87 H new ATOM 187 N GLN A 13 -2.292 -7.197 -1.527 1.00 1.41 N ATOM 188 CA GLN A 13 -1.806 -8.558 -1.766 1.00 1.49 C ATOM 189 C GLN A 13 -0.572 -8.933 -0.924 1.00 1.63 C ATOM 190 O GLN A 13 0.333 -8.133 -0.687 1.00 1.73 O ATOM 191 CB GLN A 13 -1.572 -8.777 -3.272 1.00 1.31 C ATOM 192 CG GLN A 13 -0.785 -7.652 -3.969 1.00 1.03 C ATOM 193 CD GLN A 13 -0.574 -7.926 -5.437 1.00 1.05 C ATOM 194 OE1 GLN A 13 -1.486 -8.258 -6.189 1.00 1.28 O ATOM 195 NE2 GLN A 13 0.649 -7.825 -5.878 1.00 1.10 N ATOM 0 H GLN A 13 -1.553 -6.534 -1.293 1.00 1.41 H new ATOM 0 HA GLN A 13 -2.586 -9.240 -1.429 1.00 1.49 H new ATOM 0 HB2 GLN A 13 -1.037 -9.716 -3.410 1.00 1.31 H new ATOM 0 HB3 GLN A 13 -2.538 -8.885 -3.764 1.00 1.31 H new ATOM 0 HG2 GLN A 13 -1.320 -6.710 -3.851 1.00 1.03 H new ATOM 0 HG3 GLN A 13 0.182 -7.532 -3.481 1.00 1.03 H new ATOM 0 HE21 GLN A 13 1.399 -7.548 -5.244 1.00 1.10 H new ATOM 0 HE22 GLN A 13 0.856 -8.023 -6.857 1.00 1.10 H new ATOM 204 N GLU A 14 -0.516 -10.207 -0.524 1.00 1.82 N ATOM 205 CA GLU A 14 0.584 -10.840 0.228 1.00 2.02 C ATOM 206 C GLU A 14 1.877 -11.078 -0.572 1.00 1.89 C ATOM 207 O GLU A 14 2.898 -11.485 -0.012 1.00 2.15 O ATOM 208 CB GLU A 14 0.085 -12.139 0.870 1.00 2.40 C ATOM 209 CG GLU A 14 -0.774 -13.053 -0.011 1.00 2.52 C ATOM 210 CD GLU A 14 -0.121 -13.501 -1.322 1.00 2.83 C ATOM 211 OE1 GLU A 14 -0.468 -12.945 -2.394 1.00 3.62 O ATOM 212 OE2 GLU A 14 0.696 -14.451 -1.311 1.00 3.59 O ATOM 0 H GLU A 14 -1.272 -10.862 -0.723 1.00 1.82 H new ATOM 0 HA GLU A 14 0.874 -10.121 0.994 1.00 2.02 H new ATOM 0 HB2 GLU A 14 0.952 -12.707 1.207 1.00 2.40 H new ATOM 0 HB3 GLU A 14 -0.492 -11.881 1.758 1.00 2.40 H new ATOM 0 HG2 GLU A 14 -1.040 -13.940 0.565 1.00 2.52 H new ATOM 0 HG3 GLU A 14 -1.704 -12.535 -0.246 1.00 2.52 H new ATOM 219 N SER A 15 1.818 -10.831 -1.876 1.00 1.66 N ATOM 220 CA SER A 15 2.902 -10.999 -2.852 1.00 1.84 C ATOM 221 C SER A 15 3.209 -9.705 -3.619 1.00 1.49 C ATOM 222 O SER A 15 2.371 -8.796 -3.647 1.00 1.15 O ATOM 223 CB SER A 15 2.576 -12.150 -3.811 1.00 2.22 C ATOM 224 OG SER A 15 1.228 -12.146 -4.277 1.00 2.21 O ATOM 0 H SER A 15 0.962 -10.487 -2.312 1.00 1.66 H new ATOM 0 HA SER A 15 3.807 -11.248 -2.297 1.00 1.84 H new ATOM 0 HB2 SER A 15 3.247 -12.098 -4.668 1.00 2.22 H new ATOM 0 HB3 SER A 15 2.774 -13.097 -3.308 1.00 2.22 H new ATOM 0 HG SER A 15 0.680 -12.714 -3.697 1.00 2.21 H new ATOM 230 N PRO A 16 4.394 -9.581 -4.245 1.00 1.88 N ATOM 231 CA PRO A 16 4.777 -8.379 -4.978 1.00 1.73 C ATOM 232 C PRO A 16 4.067 -8.265 -6.331 1.00 1.33 C ATOM 233 O PRO A 16 3.483 -9.230 -6.830 1.00 1.56 O ATOM 234 CB PRO A 16 6.298 -8.447 -5.126 1.00 2.30 C ATOM 235 CG PRO A 16 6.620 -9.935 -5.059 1.00 3.12 C ATOM 236 CD PRO A 16 5.465 -10.569 -4.279 1.00 2.67 C ATOM 0 HA PRO A 16 4.474 -7.482 -4.438 1.00 1.73 H new ATOM 0 HB2 PRO A 16 6.625 -8.012 -6.070 1.00 2.30 H new ATOM 0 HB3 PRO A 16 6.800 -7.896 -4.331 1.00 2.30 H new ATOM 0 HG2 PRO A 16 6.701 -10.364 -6.058 1.00 3.12 H new ATOM 0 HG3 PRO A 16 7.573 -10.108 -4.559 1.00 3.12 H new ATOM 0 HD2 PRO A 16 5.130 -11.487 -4.761 1.00 2.67 H new ATOM 0 HD3 PRO A 16 5.779 -10.835 -3.270 1.00 2.67 H new ATOM 244 N ASN A 17 4.150 -7.076 -6.925 1.00 1.17 N ATOM 245 CA ASN A 17 3.713 -6.766 -8.286 1.00 1.01 C ATOM 246 C ASN A 17 4.896 -6.159 -9.060 1.00 1.05 C ATOM 247 O ASN A 17 4.983 -4.946 -9.268 1.00 1.17 O ATOM 248 CB ASN A 17 2.464 -5.868 -8.224 1.00 1.06 C ATOM 249 CG ASN A 17 1.801 -5.671 -9.578 1.00 1.26 C ATOM 250 OD1 ASN A 17 2.313 -6.031 -10.635 1.00 1.45 O ATOM 251 ND2 ASN A 17 0.610 -5.130 -9.591 1.00 1.76 N ATOM 0 H ASN A 17 4.542 -6.264 -6.448 1.00 1.17 H new ATOM 0 HA ASN A 17 3.414 -7.660 -8.832 1.00 1.01 H new ATOM 0 HB2 ASN A 17 1.743 -6.306 -7.534 1.00 1.06 H new ATOM 0 HB3 ASN A 17 2.743 -4.896 -7.818 1.00 1.06 H new ATOM 0 HD21 ASN A 17 0.114 -5.010 -10.474 1.00 1.76 H new ATOM 0 HD22 ASN A 17 0.177 -4.828 -8.718 1.00 1.76 H new ATOM 258 N GLY A 18 5.867 -7.004 -9.411 1.00 1.25 N ATOM 259 CA GLY A 18 7.127 -6.596 -10.026 1.00 1.37 C ATOM 260 C GLY A 18 7.942 -5.703 -9.088 1.00 1.19 C ATOM 261 O GLY A 18 8.396 -6.159 -8.037 1.00 1.35 O ATOM 0 H GLY A 18 5.796 -8.012 -9.272 1.00 1.25 H new ATOM 0 HA2 GLY A 18 7.709 -7.480 -10.287 1.00 1.37 H new ATOM 0 HA3 GLY A 18 6.925 -6.062 -10.955 1.00 1.37 H new ATOM 265 N ALA A 19 8.099 -4.431 -9.462 1.00 1.22 N ATOM 266 CA ALA A 19 8.764 -3.388 -8.675 1.00 1.36 C ATOM 267 C ALA A 19 7.798 -2.347 -8.063 1.00 1.21 C ATOM 268 O ALA A 19 8.258 -1.349 -7.505 1.00 1.40 O ATOM 269 CB ALA A 19 9.837 -2.736 -9.557 1.00 1.84 C ATOM 0 H ALA A 19 7.753 -4.085 -10.357 1.00 1.22 H new ATOM 0 HA ALA A 19 9.224 -3.858 -7.806 1.00 1.36 H new ATOM 0 HB1 ALA A 19 10.347 -1.955 -8.993 1.00 1.84 H new ATOM 0 HB2 ALA A 19 10.560 -3.490 -9.868 1.00 1.84 H new ATOM 0 HB3 ALA A 19 9.367 -2.299 -10.438 1.00 1.84 H new ATOM 275 N LYS A 20 6.471 -2.524 -8.178 1.00 1.05 N ATOM 276 CA LYS A 20 5.467 -1.554 -7.700 1.00 1.08 C ATOM 277 C LYS A 20 5.019 -1.886 -6.270 1.00 1.04 C ATOM 278 O LYS A 20 4.323 -2.882 -6.063 1.00 1.27 O ATOM 279 CB LYS A 20 4.252 -1.498 -8.653 1.00 1.12 C ATOM 280 CG LYS A 20 4.558 -1.141 -10.122 1.00 1.35 C ATOM 281 CD LYS A 20 4.795 -2.367 -11.016 1.00 1.27 C ATOM 282 CE LYS A 20 4.900 -1.967 -12.492 1.00 1.61 C ATOM 283 NZ LYS A 20 5.255 -3.128 -13.341 1.00 2.37 N ATOM 0 H LYS A 20 6.060 -3.352 -8.609 1.00 1.05 H new ATOM 0 HA LYS A 20 5.935 -0.569 -7.689 1.00 1.08 H new ATOM 0 HB2 LYS A 20 3.754 -2.468 -8.632 1.00 1.12 H new ATOM 0 HB3 LYS A 20 3.543 -0.768 -8.263 1.00 1.12 H new ATOM 0 HG2 LYS A 20 3.728 -0.562 -10.527 1.00 1.35 H new ATOM 0 HG3 LYS A 20 5.440 -0.501 -10.156 1.00 1.35 H new ATOM 0 HD2 LYS A 20 5.710 -2.873 -10.708 1.00 1.27 H new ATOM 0 HD3 LYS A 20 3.979 -3.078 -10.887 1.00 1.27 H new ATOM 0 HE2 LYS A 20 3.951 -1.547 -12.825 1.00 1.61 H new ATOM 0 HE3 LYS A 20 5.652 -1.186 -12.607 1.00 1.61 H new ATOM 0 HZ1 LYS A 20 5.319 -2.825 -14.334 1.00 2.37 H new ATOM 0 HZ2 LYS A 20 6.172 -3.513 -13.037 1.00 2.37 H new ATOM 0 HZ3 LYS A 20 4.524 -3.862 -13.249 1.00 2.37 H new ATOM 297 N ARG A 21 5.383 -1.071 -5.270 1.00 0.87 N ATOM 298 CA ARG A 21 4.864 -1.183 -3.887 1.00 0.97 C ATOM 299 C ARG A 21 4.874 0.135 -3.103 1.00 0.80 C ATOM 300 O ARG A 21 5.488 1.126 -3.501 1.00 1.06 O ATOM 301 CB ARG A 21 5.608 -2.308 -3.132 1.00 1.30 C ATOM 302 CG ARG A 21 6.879 -1.889 -2.384 1.00 1.06 C ATOM 303 CD ARG A 21 7.660 -3.126 -1.923 1.00 1.56 C ATOM 304 NE ARG A 21 8.631 -2.802 -0.865 1.00 1.63 N ATOM 305 CZ ARG A 21 9.663 -3.544 -0.499 1.00 2.37 C ATOM 306 NH1 ARG A 21 9.924 -4.694 -1.042 1.00 3.31 N ATOM 307 NH2 ARG A 21 10.464 -3.147 0.444 1.00 2.56 N ATOM 0 H ARG A 21 6.050 -0.309 -5.392 1.00 0.87 H new ATOM 0 HA ARG A 21 3.809 -1.444 -3.970 1.00 0.97 H new ATOM 0 HB2 ARG A 21 4.919 -2.755 -2.415 1.00 1.30 H new ATOM 0 HB3 ARG A 21 5.872 -3.086 -3.848 1.00 1.30 H new ATOM 0 HG2 ARG A 21 7.505 -1.277 -3.033 1.00 1.06 H new ATOM 0 HG3 ARG A 21 6.616 -1.275 -1.523 1.00 1.06 H new ATOM 0 HD2 ARG A 21 6.963 -3.879 -1.557 1.00 1.56 H new ATOM 0 HD3 ARG A 21 8.183 -3.563 -2.774 1.00 1.56 H new ATOM 0 HE ARG A 21 8.495 -1.922 -0.367 1.00 1.63 H new ATOM 0 HH11 ARG A 21 9.322 -5.057 -1.781 1.00 3.31 H new ATOM 0 HH12 ARG A 21 10.731 -5.234 -0.730 1.00 3.31 H new ATOM 0 HH21 ARG A 21 10.300 -2.255 0.910 1.00 2.56 H new ATOM 0 HH22 ARG A 21 11.257 -3.728 0.718 1.00 2.56 H new ATOM 321 N CYS A 22 4.244 0.092 -1.932 1.00 0.74 N ATOM 322 CA CYS A 22 4.163 1.143 -0.927 1.00 0.71 C ATOM 323 C CYS A 22 5.494 1.846 -0.602 1.00 0.89 C ATOM 324 O CYS A 22 5.548 3.068 -0.634 1.00 1.44 O ATOM 325 CB CYS A 22 3.550 0.456 0.291 1.00 0.66 C ATOM 326 SG CYS A 22 2.004 -0.319 -0.271 1.00 0.60 S ATOM 0 H CYS A 22 3.738 -0.745 -1.641 1.00 0.74 H new ATOM 0 HA CYS A 22 3.561 1.973 -1.297 1.00 0.71 H new ATOM 0 HB2 CYS A 22 4.232 -0.291 0.698 1.00 0.66 H new ATOM 0 HB3 CYS A 22 3.355 1.177 1.085 1.00 0.66 H new ATOM 0 HG CYS A 22 1.434 -0.925 0.728 1.00 0.60 H new ATOM 331 N GLY A 23 6.588 1.112 -0.385 1.00 0.98 N ATOM 332 CA GLY A 23 7.904 1.688 -0.065 1.00 1.12 C ATOM 333 C GLY A 23 8.483 2.726 -1.052 1.00 1.41 C ATOM 334 O GLY A 23 9.363 3.490 -0.651 1.00 1.92 O ATOM 0 H GLY A 23 6.589 0.093 -0.426 1.00 0.98 H new ATOM 0 HA2 GLY A 23 7.837 2.157 0.917 1.00 1.12 H new ATOM 0 HA3 GLY A 23 8.618 0.869 0.021 1.00 1.12 H new ATOM 338 N THR A 24 7.981 2.838 -2.292 1.00 1.35 N ATOM 339 CA THR A 24 8.317 3.940 -3.236 1.00 1.63 C ATOM 340 C THR A 24 7.058 4.672 -3.744 1.00 1.37 C ATOM 341 O THR A 24 7.064 5.332 -4.786 1.00 1.77 O ATOM 342 CB THR A 24 9.254 3.466 -4.372 1.00 2.21 C ATOM 343 OG1 THR A 24 10.301 2.688 -3.829 1.00 3.02 O ATOM 344 CG2 THR A 24 9.969 4.590 -5.129 1.00 3.26 C ATOM 0 H THR A 24 7.322 2.163 -2.681 1.00 1.35 H new ATOM 0 HA THR A 24 8.884 4.684 -2.677 1.00 1.63 H new ATOM 0 HB THR A 24 8.595 2.930 -5.056 1.00 2.21 H new ATOM 0 HG1 THR A 24 10.893 2.387 -4.550 1.00 3.02 H new ATOM 0 HG21 THR A 24 10.602 4.160 -5.905 1.00 3.26 H new ATOM 0 HG22 THR A 24 9.230 5.248 -5.587 1.00 3.26 H new ATOM 0 HG23 THR A 24 10.584 5.163 -4.435 1.00 3.26 H new ATOM 352 N CYS A 25 5.953 4.586 -2.998 1.00 1.22 N ATOM 353 CA CYS A 25 4.679 5.224 -3.324 1.00 1.21 C ATOM 354 C CYS A 25 4.651 6.720 -2.982 1.00 1.65 C ATOM 355 O CYS A 25 5.239 7.173 -1.996 1.00 2.64 O ATOM 356 CB CYS A 25 3.557 4.464 -2.615 1.00 1.10 C ATOM 357 SG CYS A 25 1.983 5.286 -2.807 1.00 0.92 S ATOM 0 H CYS A 25 5.921 4.056 -2.127 1.00 1.22 H new ATOM 0 HA CYS A 25 4.537 5.175 -4.404 1.00 1.21 H new ATOM 0 HB2 CYS A 25 3.491 3.453 -3.017 1.00 1.10 H new ATOM 0 HB3 CYS A 25 3.793 4.371 -1.555 1.00 1.10 H new ATOM 0 HG CYS A 25 1.061 4.606 -2.193 1.00 0.92 H new ATOM 362 N ARG A 26 3.890 7.479 -3.777 1.00 1.32 N ATOM 363 CA ARG A 26 3.572 8.907 -3.590 1.00 1.62 C ATOM 364 C ARG A 26 2.794 9.208 -2.294 1.00 1.39 C ATOM 365 O ARG A 26 2.790 10.357 -1.839 1.00 1.71 O ATOM 366 CB ARG A 26 2.783 9.324 -4.846 1.00 1.98 C ATOM 367 CG ARG A 26 2.409 10.810 -4.919 1.00 3.04 C ATOM 368 CD ARG A 26 1.706 11.087 -6.252 1.00 3.56 C ATOM 369 NE ARG A 26 1.312 12.498 -6.371 1.00 4.70 N ATOM 370 CZ ARG A 26 1.980 13.468 -6.959 1.00 5.80 C ATOM 371 NH1 ARG A 26 3.194 13.310 -7.396 1.00 6.47 N ATOM 372 NH2 ARG A 26 1.416 14.628 -7.107 1.00 6.84 N ATOM 0 H ARG A 26 3.453 7.097 -4.616 1.00 1.32 H new ATOM 0 HA ARG A 26 4.490 9.483 -3.474 1.00 1.62 H new ATOM 0 HB2 ARG A 26 3.373 9.071 -5.727 1.00 1.98 H new ATOM 0 HB3 ARG A 26 1.868 8.733 -4.894 1.00 1.98 H new ATOM 0 HG2 ARG A 26 1.755 11.074 -4.088 1.00 3.04 H new ATOM 0 HG3 ARG A 26 3.303 11.427 -4.830 1.00 3.04 H new ATOM 0 HD2 ARG A 26 2.369 10.823 -7.076 1.00 3.56 H new ATOM 0 HD3 ARG A 26 0.823 10.453 -6.337 1.00 3.56 H new ATOM 0 HE ARG A 26 0.419 12.755 -5.950 1.00 4.70 H new ATOM 0 HH11 ARG A 26 3.662 12.410 -7.288 1.00 6.47 H new ATOM 0 HH12 ARG A 26 3.679 14.086 -7.847 1.00 6.47 H new ATOM 0 HH21 ARG A 26 0.466 14.780 -6.769 1.00 6.84 H new ATOM 0 HH22 ARG A 26 1.923 15.388 -7.561 1.00 6.84 H new ATOM 386 N GLN A 27 2.138 8.198 -1.717 1.00 1.14 N ATOM 387 CA GLN A 27 1.150 8.315 -0.633 1.00 1.50 C ATOM 388 C GLN A 27 1.606 7.663 0.694 1.00 1.23 C ATOM 389 O GLN A 27 0.849 7.665 1.666 1.00 1.68 O ATOM 390 CB GLN A 27 -0.171 7.681 -1.121 1.00 2.19 C ATOM 391 CG GLN A 27 -0.745 8.259 -2.429 1.00 3.04 C ATOM 392 CD GLN A 27 -1.351 9.649 -2.274 1.00 3.32 C ATOM 393 OE1 GLN A 27 -0.669 10.670 -2.271 1.00 3.33 O ATOM 394 NE2 GLN A 27 -2.655 9.746 -2.155 1.00 4.41 N ATOM 0 H GLN A 27 2.286 7.230 -2.004 1.00 1.14 H new ATOM 0 HA GLN A 27 1.021 9.373 -0.406 1.00 1.50 H new ATOM 0 HB2 GLN A 27 -0.011 6.611 -1.257 1.00 2.19 H new ATOM 0 HB3 GLN A 27 -0.919 7.794 -0.336 1.00 2.19 H new ATOM 0 HG2 GLN A 27 0.048 8.300 -3.176 1.00 3.04 H new ATOM 0 HG3 GLN A 27 -1.508 7.581 -2.811 1.00 3.04 H new ATOM 0 HE21 GLN A 27 -3.231 8.904 -2.156 1.00 4.41 H new ATOM 0 HE22 GLN A 27 -3.092 10.663 -2.061 1.00 4.41 H new ATOM 403 N PHE A 28 2.821 7.102 0.748 1.00 1.01 N ATOM 404 CA PHE A 28 3.233 6.111 1.755 1.00 0.86 C ATOM 405 C PHE A 28 3.263 6.608 3.212 1.00 1.03 C ATOM 406 O PHE A 28 2.894 5.854 4.109 1.00 2.15 O ATOM 407 CB PHE A 28 4.613 5.572 1.343 1.00 1.05 C ATOM 408 CG PHE A 28 5.181 4.442 2.192 1.00 1.05 C ATOM 409 CD1 PHE A 28 4.372 3.362 2.602 1.00 1.79 C ATOM 410 CD2 PHE A 28 6.545 4.453 2.543 1.00 2.81 C ATOM 411 CE1 PHE A 28 4.914 2.324 3.383 1.00 1.81 C ATOM 412 CE2 PHE A 28 7.084 3.416 3.324 1.00 2.97 C ATOM 413 CZ PHE A 28 6.267 2.359 3.756 1.00 1.44 C ATOM 0 H PHE A 28 3.560 7.327 0.082 1.00 1.01 H new ATOM 0 HA PHE A 28 2.468 5.335 1.762 1.00 0.86 H new ATOM 0 HB2 PHE A 28 4.550 5.226 0.311 1.00 1.05 H new ATOM 0 HB3 PHE A 28 5.322 6.400 1.359 1.00 1.05 H new ATOM 0 HD1 PHE A 28 3.331 3.331 2.315 1.00 1.79 H new ATOM 0 HD2 PHE A 28 7.179 5.261 2.211 1.00 2.81 H new ATOM 0 HE1 PHE A 28 4.289 1.501 3.695 1.00 1.81 H new ATOM 0 HE2 PHE A 28 8.130 3.432 3.593 1.00 2.97 H new ATOM 0 HZ PHE A 28 6.678 1.575 4.374 1.00 1.44 H new ATOM 423 N ARG A 29 3.695 7.857 3.445 1.00 0.97 N ATOM 424 CA ARG A 29 3.753 8.531 4.768 1.00 1.17 C ATOM 425 C ARG A 29 4.319 7.624 5.889 1.00 1.14 C ATOM 426 O ARG A 29 3.638 7.325 6.878 1.00 1.25 O ATOM 427 CB ARG A 29 2.396 9.212 5.065 1.00 1.43 C ATOM 428 CG ARG A 29 2.369 10.689 4.634 1.00 2.25 C ATOM 429 CD ARG A 29 2.676 10.918 3.152 1.00 3.10 C ATOM 430 NE ARG A 29 2.965 12.335 2.880 1.00 3.47 N ATOM 431 CZ ARG A 29 3.702 12.802 1.892 1.00 4.37 C ATOM 432 NH1 ARG A 29 4.303 12.028 1.031 1.00 5.12 N ATOM 433 NH2 ARG A 29 3.865 14.079 1.733 1.00 4.96 N ATOM 0 H ARG A 29 4.029 8.457 2.691 1.00 0.97 H new ATOM 0 HA ARG A 29 4.490 9.333 4.734 1.00 1.17 H new ATOM 0 HB2 ARG A 29 1.602 8.672 4.549 1.00 1.43 H new ATOM 0 HB3 ARG A 29 2.186 9.145 6.132 1.00 1.43 H new ATOM 0 HG2 ARG A 29 1.386 11.103 4.858 1.00 2.25 H new ATOM 0 HG3 ARG A 29 3.092 11.243 5.233 1.00 2.25 H new ATOM 0 HD2 ARG A 29 3.529 10.307 2.856 1.00 3.10 H new ATOM 0 HD3 ARG A 29 1.828 10.595 2.548 1.00 3.10 H new ATOM 0 HE ARG A 29 2.557 13.020 3.516 1.00 3.47 H new ATOM 0 HH11 ARG A 29 4.213 11.015 1.106 1.00 5.12 H new ATOM 0 HH12 ARG A 29 4.863 12.436 0.283 1.00 5.12 H new ATOM 0 HH21 ARG A 29 3.421 14.734 2.376 1.00 4.96 H new ATOM 0 HH22 ARG A 29 4.438 14.428 0.965 1.00 4.96 H new ATOM 447 N PRO A 30 5.587 7.180 5.744 1.00 1.13 N ATOM 448 CA PRO A 30 6.242 6.257 6.672 1.00 1.09 C ATOM 449 C PRO A 30 6.310 6.783 8.121 1.00 1.01 C ATOM 450 O PRO A 30 6.232 8.000 8.347 1.00 1.13 O ATOM 451 CB PRO A 30 7.643 6.014 6.089 1.00 1.30 C ATOM 452 CG PRO A 30 7.907 7.242 5.226 1.00 1.39 C ATOM 453 CD PRO A 30 6.521 7.570 4.693 1.00 1.28 C ATOM 0 HA PRO A 30 5.666 5.335 6.756 1.00 1.09 H new ATOM 0 HB2 PRO A 30 8.390 5.913 6.876 1.00 1.30 H new ATOM 0 HB3 PRO A 30 7.675 5.098 5.499 1.00 1.30 H new ATOM 0 HG2 PRO A 30 8.324 8.065 5.807 1.00 1.39 H new ATOM 0 HG3 PRO A 30 8.612 7.030 4.422 1.00 1.39 H new ATOM 0 HD2 PRO A 30 6.431 8.632 4.465 1.00 1.28 H new ATOM 0 HD3 PRO A 30 6.319 7.027 3.769 1.00 1.28 H new ATOM 461 N PRO A 31 6.498 5.892 9.116 1.00 0.96 N ATOM 462 CA PRO A 31 6.813 4.465 8.974 1.00 0.94 C ATOM 463 C PRO A 31 5.634 3.524 8.663 1.00 0.85 C ATOM 464 O PRO A 31 5.898 2.436 8.143 1.00 0.86 O ATOM 465 CB PRO A 31 7.472 4.080 10.305 1.00 1.12 C ATOM 466 CG PRO A 31 6.797 5.012 11.307 1.00 1.19 C ATOM 467 CD PRO A 31 6.659 6.302 10.503 1.00 1.10 C ATOM 0 HA PRO A 31 7.447 4.338 8.096 1.00 0.94 H new ATOM 0 HB2 PRO A 31 7.302 3.032 10.551 1.00 1.12 H new ATOM 0 HB3 PRO A 31 8.551 4.230 10.279 1.00 1.12 H new ATOM 0 HG2 PRO A 31 5.830 4.629 11.632 1.00 1.19 H new ATOM 0 HG3 PRO A 31 7.401 5.153 12.203 1.00 1.19 H new ATOM 0 HD2 PRO A 31 5.801 6.883 10.841 1.00 1.10 H new ATOM 0 HD3 PRO A 31 7.539 6.934 10.624 1.00 1.10 H new ATOM 475 N SER A 32 4.375 3.884 8.960 1.00 0.92 N ATOM 476 CA SER A 32 3.267 2.903 9.010 1.00 1.16 C ATOM 477 C SER A 32 1.877 3.359 8.528 1.00 1.14 C ATOM 478 O SER A 32 0.965 2.530 8.532 1.00 1.33 O ATOM 479 CB SER A 32 3.172 2.316 10.429 1.00 1.47 C ATOM 480 OG SER A 32 2.932 3.317 11.403 1.00 2.15 O ATOM 0 H SER A 32 4.095 4.842 9.169 1.00 0.92 H new ATOM 0 HA SER A 32 3.546 2.157 8.266 1.00 1.16 H new ATOM 0 HB2 SER A 32 2.371 1.578 10.463 1.00 1.47 H new ATOM 0 HB3 SER A 32 4.098 1.793 10.668 1.00 1.47 H new ATOM 0 HG SER A 32 2.877 2.904 12.290 1.00 2.15 H new ATOM 486 N SER A 33 1.681 4.608 8.084 1.00 1.19 N ATOM 487 CA SER A 33 0.362 5.132 7.666 1.00 1.21 C ATOM 488 C SER A 33 0.340 5.723 6.250 1.00 1.12 C ATOM 489 O SER A 33 0.428 6.940 6.068 1.00 1.94 O ATOM 490 CB SER A 33 -0.146 6.186 8.658 1.00 1.83 C ATOM 491 OG SER A 33 -0.419 5.619 9.923 1.00 2.33 O ATOM 0 H SER A 33 2.434 5.291 8.002 1.00 1.19 H new ATOM 0 HA SER A 33 -0.298 4.264 7.658 1.00 1.21 H new ATOM 0 HB2 SER A 33 0.599 6.975 8.765 1.00 1.83 H new ATOM 0 HB3 SER A 33 -1.050 6.652 8.264 1.00 1.83 H new ATOM 0 HG SER A 33 -0.739 6.317 10.532 1.00 2.33 H new ATOM 497 N CYS A 34 0.068 4.865 5.261 1.00 0.77 N ATOM 498 CA CYS A 34 -0.375 5.268 3.919 1.00 0.67 C ATOM 499 C CYS A 34 -1.615 6.172 4.008 1.00 0.69 C ATOM 500 O CYS A 34 -2.539 5.879 4.775 1.00 0.86 O ATOM 501 CB CYS A 34 -0.682 4.000 3.104 1.00 0.66 C ATOM 502 SG CYS A 34 -1.601 4.329 1.582 1.00 0.56 S ATOM 0 H CYS A 34 0.150 3.854 5.371 1.00 0.77 H new ATOM 0 HA CYS A 34 0.412 5.838 3.426 1.00 0.67 H new ATOM 0 HB2 CYS A 34 0.255 3.502 2.853 1.00 0.66 H new ATOM 0 HB3 CYS A 34 -1.254 3.309 3.723 1.00 0.66 H new ATOM 0 HG CYS A 34 -1.817 3.211 0.955 1.00 0.56 H new ATOM 507 N ILE A 35 -1.672 7.253 3.220 1.00 0.94 N ATOM 508 CA ILE A 35 -2.858 8.133 3.176 1.00 1.11 C ATOM 509 C ILE A 35 -3.992 7.582 2.295 1.00 1.01 C ATOM 510 O ILE A 35 -5.101 8.114 2.335 1.00 1.21 O ATOM 511 CB ILE A 35 -2.523 9.610 2.867 1.00 1.47 C ATOM 512 CG1 ILE A 35 -1.995 9.850 1.440 1.00 1.83 C ATOM 513 CG2 ILE A 35 -1.561 10.162 3.933 1.00 2.62 C ATOM 514 CD1 ILE A 35 -1.957 11.340 1.075 1.00 2.81 C ATOM 0 H ILE A 35 -0.914 7.543 2.603 1.00 0.94 H new ATOM 0 HA ILE A 35 -3.245 8.131 4.195 1.00 1.11 H new ATOM 0 HB ILE A 35 -3.462 10.161 2.909 1.00 1.47 H new ATOM 0 HG12 ILE A 35 -0.993 9.431 1.351 1.00 1.83 H new ATOM 0 HG13 ILE A 35 -2.627 9.320 0.727 1.00 1.83 H new ATOM 0 HG21 ILE A 35 -1.329 11.203 3.709 1.00 2.62 H new ATOM 0 HG22 ILE A 35 -2.030 10.098 4.915 1.00 2.62 H new ATOM 0 HG23 ILE A 35 -0.641 9.577 3.931 1.00 2.62 H new ATOM 0 HD11 ILE A 35 -1.578 11.456 0.060 1.00 2.81 H new ATOM 0 HD12 ILE A 35 -2.963 11.755 1.136 1.00 2.81 H new ATOM 0 HD13 ILE A 35 -1.303 11.868 1.769 1.00 2.81 H new ATOM 526 N THR A 36 -3.765 6.505 1.538 1.00 0.89 N ATOM 527 CA THR A 36 -4.785 5.874 0.679 1.00 1.03 C ATOM 528 C THR A 36 -5.632 4.856 1.440 1.00 1.00 C ATOM 529 O THR A 36 -6.860 4.887 1.351 1.00 1.29 O ATOM 530 CB THR A 36 -4.122 5.180 -0.521 1.00 1.22 C ATOM 531 OG1 THR A 36 -3.330 6.101 -1.231 1.00 1.47 O ATOM 532 CG2 THR A 36 -5.119 4.612 -1.525 1.00 1.53 C ATOM 0 H THR A 36 -2.859 6.037 1.500 1.00 0.89 H new ATOM 0 HA THR A 36 -5.442 6.672 0.333 1.00 1.03 H new ATOM 0 HB THR A 36 -3.540 4.363 -0.095 1.00 1.22 H new ATOM 0 HG1 THR A 36 -2.909 5.651 -1.993 1.00 1.47 H new ATOM 0 HG21 THR A 36 -4.580 4.137 -2.345 1.00 1.53 H new ATOM 0 HG22 THR A 36 -5.752 3.874 -1.032 1.00 1.53 H new ATOM 0 HG23 THR A 36 -5.739 5.418 -1.917 1.00 1.53 H new ATOM 540 N VAL A 37 -4.989 3.946 2.178 1.00 0.76 N ATOM 541 CA VAL A 37 -5.615 2.716 2.697 1.00 0.69 C ATOM 542 C VAL A 37 -5.735 2.708 4.230 1.00 0.65 C ATOM 543 O VAL A 37 -5.041 3.449 4.931 1.00 0.71 O ATOM 544 CB VAL A 37 -4.886 1.484 2.106 1.00 0.70 C ATOM 545 CG1 VAL A 37 -3.516 1.231 2.742 1.00 2.18 C ATOM 546 CG2 VAL A 37 -5.711 0.194 2.161 1.00 1.93 C ATOM 0 H VAL A 37 -4.007 4.040 2.438 1.00 0.76 H new ATOM 0 HA VAL A 37 -6.652 2.674 2.363 1.00 0.69 H new ATOM 0 HB VAL A 37 -4.742 1.750 1.059 1.00 0.70 H new ATOM 0 HG11 VAL A 37 -3.058 0.354 2.284 1.00 2.18 H new ATOM 0 HG12 VAL A 37 -2.876 2.099 2.584 1.00 2.18 H new ATOM 0 HG13 VAL A 37 -3.637 1.059 3.812 1.00 2.18 H new ATOM 0 HG21 VAL A 37 -5.135 -0.625 1.729 1.00 1.93 H new ATOM 0 HG22 VAL A 37 -5.953 -0.039 3.198 1.00 1.93 H new ATOM 0 HG23 VAL A 37 -6.633 0.327 1.595 1.00 1.93 H new ATOM 556 N GLU A 38 -6.640 1.887 4.762 1.00 0.68 N ATOM 557 CA GLU A 38 -6.735 1.580 6.195 1.00 0.72 C ATOM 558 C GLU A 38 -5.402 1.087 6.795 1.00 0.67 C ATOM 559 O GLU A 38 -4.623 0.383 6.150 1.00 0.71 O ATOM 560 CB GLU A 38 -7.783 0.492 6.435 1.00 0.88 C ATOM 561 CG GLU A 38 -9.243 0.891 6.236 1.00 2.13 C ATOM 562 CD GLU A 38 -9.745 2.019 7.139 1.00 3.44 C ATOM 563 OE1 GLU A 38 -10.521 2.886 6.662 1.00 4.72 O ATOM 564 OE2 GLU A 38 -9.446 1.991 8.359 1.00 3.88 O ATOM 0 H GLU A 38 -7.343 1.406 4.201 1.00 0.68 H new ATOM 0 HA GLU A 38 -7.012 2.514 6.684 1.00 0.72 H new ATOM 0 HB2 GLU A 38 -7.565 -0.343 5.770 1.00 0.88 H new ATOM 0 HB3 GLU A 38 -7.666 0.126 7.455 1.00 0.88 H new ATOM 0 HG2 GLU A 38 -9.381 1.191 5.197 1.00 2.13 H new ATOM 0 HG3 GLU A 38 -9.867 0.013 6.400 1.00 2.13 H new ATOM 571 N SER A 39 -5.162 1.425 8.061 1.00 0.80 N ATOM 572 CA SER A 39 -3.814 1.442 8.666 1.00 0.92 C ATOM 573 C SER A 39 -3.753 0.842 10.092 1.00 1.24 C ATOM 574 O SER A 39 -4.798 0.724 10.745 1.00 1.59 O ATOM 575 CB SER A 39 -3.282 2.884 8.610 1.00 1.44 C ATOM 576 OG SER A 39 -3.839 3.710 9.615 1.00 2.19 O ATOM 0 H SER A 39 -5.900 1.699 8.710 1.00 0.80 H new ATOM 0 HA SER A 39 -3.169 0.783 8.085 1.00 0.92 H new ATOM 0 HB2 SER A 39 -2.197 2.871 8.716 1.00 1.44 H new ATOM 0 HB3 SER A 39 -3.502 3.311 7.631 1.00 1.44 H new ATOM 0 HG SER A 39 -3.468 4.614 9.538 1.00 2.19 H new ATOM 582 N PRO A 40 -2.575 0.442 10.625 1.00 1.32 N ATOM 583 CA PRO A 40 -1.220 0.517 10.048 1.00 1.12 C ATOM 584 C PRO A 40 -0.972 -0.468 8.890 1.00 0.93 C ATOM 585 O PRO A 40 -1.744 -1.409 8.677 1.00 1.03 O ATOM 586 CB PRO A 40 -0.269 0.227 11.217 1.00 1.37 C ATOM 587 CG PRO A 40 -1.087 -0.709 12.100 1.00 1.78 C ATOM 588 CD PRO A 40 -2.491 -0.131 11.966 1.00 1.75 C ATOM 0 HA PRO A 40 -1.066 1.499 9.600 1.00 1.12 H new ATOM 0 HB2 PRO A 40 0.655 -0.242 10.879 1.00 1.37 H new ATOM 0 HB3 PRO A 40 0.011 1.138 11.745 1.00 1.37 H new ATOM 0 HG2 PRO A 40 -1.037 -1.742 11.755 1.00 1.78 H new ATOM 0 HG3 PRO A 40 -0.740 -0.701 13.133 1.00 1.78 H new ATOM 0 HD2 PRO A 40 -3.245 -0.906 12.105 1.00 1.75 H new ATOM 0 HD3 PRO A 40 -2.672 0.630 12.725 1.00 1.75 H new ATOM 596 N ILE A 41 0.123 -0.248 8.152 1.00 0.94 N ATOM 597 CA ILE A 41 0.571 -1.055 7.001 1.00 1.02 C ATOM 598 C ILE A 41 2.094 -1.329 6.992 1.00 1.00 C ATOM 599 O ILE A 41 2.848 -0.824 7.833 1.00 1.14 O ATOM 600 CB ILE A 41 0.068 -0.434 5.669 1.00 1.13 C ATOM 601 CG1 ILE A 41 0.328 1.075 5.452 1.00 2.41 C ATOM 602 CG2 ILE A 41 -1.441 -0.675 5.520 1.00 2.89 C ATOM 603 CD1 ILE A 41 1.807 1.469 5.399 1.00 4.49 C ATOM 0 H ILE A 41 0.752 0.531 8.346 1.00 0.94 H new ATOM 0 HA ILE A 41 0.115 -2.039 7.107 1.00 1.02 H new ATOM 0 HB ILE A 41 0.666 -0.944 4.914 1.00 1.13 H new ATOM 0 HG12 ILE A 41 -0.149 1.382 4.521 1.00 2.41 H new ATOM 0 HG13 ILE A 41 -0.154 1.632 6.256 1.00 2.41 H new ATOM 0 HG21 ILE A 41 -1.789 -0.237 4.584 1.00 2.89 H new ATOM 0 HG22 ILE A 41 -1.640 -1.747 5.515 1.00 2.89 H new ATOM 0 HG23 ILE A 41 -1.968 -0.212 6.355 1.00 2.89 H new ATOM 0 HD11 ILE A 41 1.892 2.545 5.244 1.00 4.49 H new ATOM 0 HD12 ILE A 41 2.289 1.199 6.338 1.00 4.49 H new ATOM 0 HD13 ILE A 41 2.294 0.945 4.577 1.00 4.49 H new ATOM 615 N SER A 42 2.533 -2.173 6.055 1.00 1.02 N ATOM 616 CA SER A 42 3.925 -2.606 5.831 1.00 1.07 C ATOM 617 C SER A 42 4.602 -1.860 4.668 1.00 1.00 C ATOM 618 O SER A 42 3.937 -1.196 3.868 1.00 1.23 O ATOM 619 CB SER A 42 3.936 -4.123 5.569 1.00 1.29 C ATOM 620 OG SER A 42 3.457 -4.832 6.701 1.00 1.91 O ATOM 0 H SER A 42 1.891 -2.602 5.389 1.00 1.02 H new ATOM 0 HA SER A 42 4.499 -2.367 6.726 1.00 1.07 H new ATOM 0 HB2 SER A 42 3.316 -4.352 4.702 1.00 1.29 H new ATOM 0 HB3 SER A 42 4.949 -4.449 5.332 1.00 1.29 H new ATOM 0 HG SER A 42 3.470 -5.794 6.514 1.00 1.91 H new ATOM 626 N GLU A 43 5.931 -1.984 4.523 1.00 0.96 N ATOM 627 CA GLU A 43 6.662 -1.416 3.379 1.00 0.98 C ATOM 628 C GLU A 43 6.364 -2.148 2.053 1.00 0.76 C ATOM 629 O GLU A 43 6.587 -1.589 0.975 1.00 0.83 O ATOM 630 CB GLU A 43 8.168 -1.301 3.698 1.00 1.30 C ATOM 631 CG GLU A 43 8.903 -2.634 3.891 1.00 1.41 C ATOM 632 CD GLU A 43 10.402 -2.472 4.213 1.00 1.92 C ATOM 633 OE1 GLU A 43 10.891 -3.124 5.169 1.00 2.68 O ATOM 634 OE2 GLU A 43 11.117 -1.700 3.525 1.00 2.61 O ATOM 0 H GLU A 43 6.525 -2.477 5.190 1.00 0.96 H new ATOM 0 HA GLU A 43 6.293 -0.403 3.218 1.00 0.98 H new ATOM 0 HB2 GLU A 43 8.652 -0.752 2.890 1.00 1.30 H new ATOM 0 HB3 GLU A 43 8.286 -0.706 4.604 1.00 1.30 H new ATOM 0 HG2 GLU A 43 8.425 -3.189 4.698 1.00 1.41 H new ATOM 0 HG3 GLU A 43 8.797 -3.232 2.986 1.00 1.41 H new ATOM 641 N ASN A 44 5.786 -3.354 2.132 1.00 0.77 N ATOM 642 CA ASN A 44 5.097 -4.055 1.048 1.00 0.99 C ATOM 643 C ASN A 44 3.555 -4.006 1.200 1.00 1.49 C ATOM 644 O ASN A 44 3.014 -3.675 2.258 1.00 3.29 O ATOM 645 CB ASN A 44 5.634 -5.499 0.949 1.00 1.19 C ATOM 646 CG ASN A 44 5.304 -6.408 2.103 1.00 1.53 C ATOM 647 OD1 ASN A 44 4.575 -6.098 3.032 1.00 2.57 O ATOM 648 ND2 ASN A 44 5.868 -7.581 2.059 1.00 1.95 N ATOM 0 H ASN A 44 5.788 -3.892 2.999 1.00 0.77 H new ATOM 0 HA ASN A 44 5.310 -3.541 0.111 1.00 0.99 H new ATOM 0 HB2 ASN A 44 5.244 -5.948 0.036 1.00 1.19 H new ATOM 0 HB3 ASN A 44 6.718 -5.456 0.845 1.00 1.19 H new ATOM 0 HD21 ASN A 44 5.703 -8.255 2.807 1.00 1.95 H new ATOM 0 HD22 ASN A 44 6.475 -7.826 1.277 1.00 1.95 H new ATOM 655 N GLY A 45 2.843 -4.379 0.135 1.00 0.96 N ATOM 656 CA GLY A 45 1.380 -4.511 0.125 1.00 1.11 C ATOM 657 C GLY A 45 0.767 -4.201 -1.238 1.00 1.22 C ATOM 658 O GLY A 45 0.096 -5.073 -1.794 1.00 1.98 O ATOM 0 H GLY A 45 3.273 -4.603 -0.763 1.00 0.96 H new ATOM 0 HA2 GLY A 45 1.109 -5.526 0.418 1.00 1.11 H new ATOM 0 HA3 GLY A 45 0.954 -3.840 0.871 1.00 1.11 H new ATOM 662 N TRP A 46 1.114 -3.037 -1.808 1.00 0.87 N ATOM 663 CA TRP A 46 0.587 -2.496 -3.076 1.00 0.75 C ATOM 664 C TRP A 46 -0.932 -2.231 -3.050 1.00 0.71 C ATOM 665 O TRP A 46 -1.668 -2.752 -2.209 1.00 1.07 O ATOM 666 CB TRP A 46 1.015 -3.375 -4.273 1.00 0.90 C ATOM 667 CG TRP A 46 0.695 -2.826 -5.633 1.00 0.93 C ATOM 668 CD1 TRP A 46 1.296 -1.774 -6.236 1.00 1.08 C ATOM 669 CD2 TRP A 46 -0.339 -3.273 -6.564 1.00 0.97 C ATOM 670 NE1 TRP A 46 0.722 -1.553 -7.476 1.00 1.14 N ATOM 671 CE2 TRP A 46 -0.292 -2.449 -7.727 1.00 1.07 C ATOM 672 CE3 TRP A 46 -1.323 -4.286 -6.533 1.00 1.07 C ATOM 673 CZ2 TRP A 46 -1.158 -2.637 -8.813 1.00 1.19 C ATOM 674 CZ3 TRP A 46 -2.199 -4.479 -7.618 1.00 1.26 C ATOM 675 CH2 TRP A 46 -2.114 -3.663 -8.759 1.00 1.28 C ATOM 0 H TRP A 46 1.801 -2.417 -1.380 1.00 0.87 H new ATOM 0 HA TRP A 46 1.039 -1.513 -3.207 1.00 0.75 H new ATOM 0 HB2 TRP A 46 2.091 -3.540 -4.212 1.00 0.90 H new ATOM 0 HB3 TRP A 46 0.537 -4.349 -4.173 1.00 0.90 H new ATOM 0 HD1 TRP A 46 2.103 -1.194 -5.813 1.00 1.08 H new ATOM 0 HE1 TRP A 46 1.014 -0.819 -8.122 1.00 1.14 H new ATOM 0 HE3 TRP A 46 -1.405 -4.922 -5.664 1.00 1.07 H new ATOM 0 HZ2 TRP A 46 -1.090 -1.999 -9.682 1.00 1.19 H new ATOM 0 HZ3 TRP A 46 -2.943 -5.261 -7.573 1.00 1.26 H new ATOM 0 HH2 TRP A 46 -2.782 -3.825 -9.592 1.00 1.28 H new ATOM 686 N CYS A 47 -1.419 -1.408 -3.977 1.00 0.73 N ATOM 687 CA CYS A 47 -2.842 -1.230 -4.238 1.00 0.72 C ATOM 688 C CYS A 47 -3.087 -0.954 -5.726 1.00 0.76 C ATOM 689 O CYS A 47 -2.276 -0.319 -6.400 1.00 1.08 O ATOM 690 CB CYS A 47 -3.372 -0.101 -3.339 1.00 0.74 C ATOM 691 SG CYS A 47 -2.771 1.557 -3.710 1.00 0.66 S ATOM 0 H CYS A 47 -0.823 -0.837 -4.577 1.00 0.73 H new ATOM 0 HA CYS A 47 -3.386 -2.144 -3.999 1.00 0.72 H new ATOM 0 HB2 CYS A 47 -4.460 -0.094 -3.403 1.00 0.74 H new ATOM 0 HB3 CYS A 47 -3.115 -0.336 -2.306 1.00 0.74 H new ATOM 0 HG CYS A 47 -3.299 2.406 -2.879 1.00 0.66 H new ATOM 696 N ARG A 48 -4.255 -1.352 -6.241 1.00 1.03 N ATOM 697 CA ARG A 48 -4.716 -0.962 -7.588 1.00 1.15 C ATOM 698 C ARG A 48 -4.943 0.551 -7.714 1.00 1.34 C ATOM 699 O ARG A 48 -4.974 1.080 -8.822 1.00 1.45 O ATOM 700 CB ARG A 48 -5.996 -1.729 -7.950 1.00 1.38 C ATOM 701 CG ARG A 48 -5.758 -3.237 -8.120 1.00 1.56 C ATOM 702 CD ARG A 48 -6.966 -3.933 -8.755 1.00 2.33 C ATOM 703 NE ARG A 48 -8.147 -3.955 -7.871 1.00 3.16 N ATOM 704 CZ ARG A 48 -8.704 -5.017 -7.317 1.00 3.98 C ATOM 705 NH1 ARG A 48 -8.155 -6.194 -7.302 1.00 4.19 N ATOM 706 NH2 ARG A 48 -9.869 -4.917 -6.760 1.00 5.48 N ATOM 0 H ARG A 48 -4.910 -1.953 -5.741 1.00 1.03 H new ATOM 0 HA ARG A 48 -3.925 -1.224 -8.291 1.00 1.15 H new ATOM 0 HB2 ARG A 48 -6.742 -1.569 -7.172 1.00 1.38 H new ATOM 0 HB3 ARG A 48 -6.408 -1.324 -8.875 1.00 1.38 H new ATOM 0 HG2 ARG A 48 -4.877 -3.399 -8.741 1.00 1.56 H new ATOM 0 HG3 ARG A 48 -5.550 -3.684 -7.148 1.00 1.56 H new ATOM 0 HD2 ARG A 48 -7.224 -3.426 -9.685 1.00 2.33 H new ATOM 0 HD3 ARG A 48 -6.694 -4.956 -9.015 1.00 2.33 H new ATOM 0 HE ARG A 48 -8.579 -3.054 -7.666 1.00 3.16 H new ATOM 0 HH11 ARG A 48 -7.242 -6.337 -7.735 1.00 4.19 H new ATOM 0 HH12 ARG A 48 -8.636 -6.976 -6.857 1.00 4.19 H new ATOM 0 HH21 ARG A 48 -10.354 -4.020 -6.750 1.00 5.48 H new ATOM 0 HH22 ARG A 48 -10.301 -5.735 -6.332 1.00 5.48 H new ATOM 720 N LEU A 49 -5.056 1.245 -6.580 1.00 1.77 N ATOM 721 CA LEU A 49 -5.238 2.692 -6.465 1.00 2.20 C ATOM 722 C LEU A 49 -3.901 3.475 -6.487 1.00 2.14 C ATOM 723 O LEU A 49 -3.908 4.703 -6.341 1.00 2.98 O ATOM 724 CB LEU A 49 -6.120 2.930 -5.218 1.00 3.67 C ATOM 725 CG LEU A 49 -6.691 4.348 -5.010 1.00 4.49 C ATOM 726 CD1 LEU A 49 -7.390 4.898 -6.254 1.00 4.93 C ATOM 727 CD2 LEU A 49 -7.732 4.320 -3.888 1.00 6.26 C ATOM 0 H LEU A 49 -5.021 0.788 -5.669 1.00 1.77 H new ATOM 0 HA LEU A 49 -5.748 3.096 -7.339 1.00 2.20 H new ATOM 0 HB2 LEU A 49 -6.957 2.233 -5.260 1.00 3.67 H new ATOM 0 HB3 LEU A 49 -5.533 2.671 -4.337 1.00 3.67 H new ATOM 0 HG LEU A 49 -5.841 4.988 -4.771 1.00 4.49 H new ATOM 0 HD11 LEU A 49 -7.770 5.898 -6.045 1.00 4.93 H new ATOM 0 HD12 LEU A 49 -6.680 4.945 -7.080 1.00 4.93 H new ATOM 0 HD13 LEU A 49 -8.219 4.244 -6.525 1.00 4.93 H new ATOM 0 HD21 LEU A 49 -8.135 5.322 -3.741 1.00 6.26 H new ATOM 0 HD22 LEU A 49 -8.540 3.640 -4.158 1.00 6.26 H new ATOM 0 HD23 LEU A 49 -7.263 3.979 -2.965 1.00 6.26 H new