USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 258 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: W 22 ASN : amide:sc= -6.95! C(o=-7.2!,f=-21!) USER MOD Set 1.2: W 25 THR OG1 : rot 180:sc= -0.245 USER MOD Set 2.1: W 12 LYS NZ :NH3+ 169:sc= 2.37 (180deg=1.02) USER MOD Set 2.2: W 18 THR OG1 : rot 160:sc= 1.03 USER MOD Set 3.1: W 9 THR OG1 : rot -140:sc= -0.12 USER MOD Set 3.2: W 23 ASN : amide:sc= -0.111 X(o=-0.23,f=-0.26) USER MOD Single : W 6 SER OG : rot 35:sc= 0.123 USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 13 THR OG1 : rot 124:sc= 1.15 USER MOD Single : W 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 19 TYR OH : rot 163:sc= -0.122 USER MOD Single : W 20 TYR OH : rot 180:sc= 0 USER MOD Single : W 21 TYR OH : rot 180:sc= 0 USER MOD Single : W 28 SER OG : rot -170:sc= 0 USER MOD Single : W 29 THR OG1 : rot 180:sc= -0.494 USER MOD Single : W 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER W 6 -5.427 -8.763 -2.139 1.00 0.00 N ATOM 61 CA SER W 6 -5.878 -7.956 -1.020 1.00 0.00 C ATOM 62 C SER W 6 -5.788 -6.480 -1.333 1.00 0.00 C ATOM 63 O SER W 6 -5.503 -6.082 -2.465 1.00 0.00 O ATOM 64 CB SER W 6 -5.065 -8.308 0.231 1.00 0.00 C ATOM 65 OG SER W 6 -5.127 -9.702 0.501 1.00 0.00 O ATOM 0 HA SER W 6 -6.928 -8.179 -0.831 1.00 0.00 H new ATOM 0 HB2 SER W 6 -4.027 -8.006 0.092 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.447 -7.751 1.086 1.00 0.00 H new ATOM 0 HG SER W 6 -5.151 -10.198 -0.344 1.00 0.00 H new ATOM 71 N GLU W 7 -6.044 -5.665 -0.333 1.00 0.00 N ATOM 72 CA GLU W 7 -6.090 -4.245 -0.541 1.00 0.00 C ATOM 73 C GLU W 7 -4.683 -3.705 -0.580 1.00 0.00 C ATOM 74 O GLU W 7 -4.028 -3.556 0.453 1.00 0.00 O ATOM 75 CB GLU W 7 -6.900 -3.562 0.560 1.00 0.00 C ATOM 76 CG GLU W 7 -8.354 -4.012 0.614 1.00 0.00 C ATOM 77 CD GLU W 7 -9.146 -3.284 1.676 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.349 -2.059 1.532 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.574 -3.935 2.653 1.00 0.00 O ATOM 0 H GLU W 7 -6.222 -5.965 0.626 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.582 -4.037 -1.491 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.430 -3.762 1.523 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -6.867 -2.483 0.408 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.818 -3.847 -0.358 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.392 -5.084 0.808 1.00 0.00 H new ATOM 86 N TRP W 8 -4.252 -3.366 -1.782 1.00 0.00 N ATOM 87 CA TRP W 8 -2.880 -2.934 -2.019 1.00 0.00 C ATOM 88 C TRP W 8 -2.883 -1.562 -2.669 1.00 0.00 C ATOM 89 O TRP W 8 -3.137 -1.415 -3.865 1.00 0.00 O ATOM 90 CB TRP W 8 -2.133 -3.901 -2.970 1.00 0.00 C ATOM 91 CG TRP W 8 -2.134 -5.334 -2.538 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.335 -6.442 -3.312 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.941 -5.802 -1.219 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.282 -7.573 -2.529 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.048 -7.197 -1.237 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.695 -5.162 -0.027 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.920 -7.962 -0.083 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.581 -5.912 1.110 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.694 -7.299 1.082 1.00 0.00 C ATOM 0 H TRP W 8 -4.836 -3.381 -2.618 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.374 -2.915 -1.054 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.584 -3.835 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.100 -3.566 -3.067 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.509 -6.432 -4.378 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.398 -8.531 -2.859 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.594 -4.087 0.010 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.997 -9.039 -0.111 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.399 -5.417 2.052 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.601 -7.858 2.001 1.00 0.00 H new ATOM 110 N THR W 9 -2.646 -0.562 -1.846 1.00 0.00 N ATOM 111 CA THR W 9 -2.570 0.807 -2.304 1.00 0.00 C ATOM 112 C THR W 9 -1.120 1.211 -2.438 1.00 0.00 C ATOM 113 O THR W 9 -0.254 0.679 -1.750 1.00 0.00 O ATOM 114 CB THR W 9 -3.215 1.768 -1.304 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.441 1.223 -0.804 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.464 3.136 -1.916 1.00 0.00 C ATOM 0 H THR W 9 -2.501 -0.676 -0.843 1.00 0.00 H new ATOM 0 HA THR W 9 -3.095 0.863 -3.258 1.00 0.00 H new ATOM 0 HB THR W 9 -2.516 1.895 -0.477 1.00 0.00 H new ATOM 0 HG1 THR W 9 -5.109 1.936 -0.729 1.00 0.00 H new ATOM 0 HG21 THR W 9 -3.923 3.789 -1.173 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.517 3.567 -2.242 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.131 3.036 -2.772 1.00 0.00 H new ATOM 124 N GLU W 10 -0.874 2.155 -3.305 1.00 0.00 N ATOM 125 CA GLU W 10 0.438 2.737 -3.438 1.00 0.00 C ATOM 126 C GLU W 10 0.394 4.186 -2.971 1.00 0.00 C ATOM 127 O GLU W 10 -0.536 4.925 -3.287 1.00 0.00 O ATOM 128 CB GLU W 10 0.951 2.636 -4.878 1.00 0.00 C ATOM 129 CG GLU W 10 0.284 3.579 -5.867 1.00 0.00 C ATOM 130 CD GLU W 10 1.180 3.913 -7.043 1.00 0.00 C ATOM 131 OE1 GLU W 10 1.358 3.057 -7.934 1.00 0.00 O ATOM 132 OE2 GLU W 10 1.736 5.031 -7.067 1.00 0.00 O ATOM 0 H GLU W 10 -1.573 2.543 -3.938 1.00 0.00 H new ATOM 0 HA GLU W 10 1.136 2.180 -2.813 1.00 0.00 H new ATOM 0 HB2 GLU W 10 2.023 2.831 -4.880 1.00 0.00 H new ATOM 0 HB3 GLU W 10 0.813 1.612 -5.226 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -0.637 3.125 -6.233 1.00 0.00 H new ATOM 0 HG3 GLU W 10 0.004 4.499 -5.355 1.00 0.00 H new ATOM 139 N TYR W 11 1.369 4.568 -2.178 1.00 0.00 N ATOM 140 CA TYR W 11 1.484 5.940 -1.724 1.00 0.00 C ATOM 141 C TYR W 11 2.865 6.483 -2.048 1.00 0.00 C ATOM 142 O TYR W 11 3.879 5.860 -1.719 1.00 0.00 O ATOM 143 CB TYR W 11 1.200 6.052 -0.214 1.00 0.00 C ATOM 144 CG TYR W 11 -0.260 6.292 0.108 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.770 7.579 0.112 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.133 5.244 0.372 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.095 7.820 0.370 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.467 5.476 0.623 1.00 0.00 C ATOM 149 CZ TYR W 11 -2.947 6.765 0.623 1.00 0.00 C ATOM 150 OH TYR W 11 -4.276 6.999 0.883 1.00 0.00 O ATOM 0 H TYR W 11 2.099 3.946 -1.831 1.00 0.00 H new ATOM 0 HA TYR W 11 0.738 6.537 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.527 5.136 0.278 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.794 6.866 0.200 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.111 8.410 -0.092 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.759 4.231 0.381 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.470 8.833 0.375 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.134 4.649 0.819 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.734 6.147 1.038 1.00 0.00 H new ATOM 160 N LYS W 12 2.899 7.637 -2.704 1.00 0.00 N ATOM 161 CA LYS W 12 4.155 8.309 -2.963 1.00 0.00 C ATOM 162 C LYS W 12 4.510 9.183 -1.791 1.00 0.00 C ATOM 163 O LYS W 12 3.706 9.992 -1.319 1.00 0.00 O ATOM 164 CB LYS W 12 4.116 9.139 -4.244 1.00 0.00 C ATOM 165 CG LYS W 12 4.587 8.367 -5.455 1.00 0.00 C ATOM 166 CD LYS W 12 3.440 8.082 -6.412 1.00 0.00 C ATOM 167 CE LYS W 12 3.902 7.388 -7.688 1.00 0.00 C ATOM 168 NZ LYS W 12 4.147 5.935 -7.480 1.00 0.00 N ATOM 0 H LYS W 12 2.075 8.120 -3.062 1.00 0.00 H new ATOM 0 HA LYS W 12 4.918 7.543 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.098 9.488 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS W 12 4.740 10.024 -4.118 1.00 0.00 H new ATOM 0 HG2 LYS W 12 5.361 8.934 -5.971 1.00 0.00 H new ATOM 0 HG3 LYS W 12 5.039 7.428 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS W 12 2.700 7.458 -5.911 1.00 0.00 H new ATOM 0 HD3 LYS W 12 2.946 9.018 -6.670 1.00 0.00 H new ATOM 0 HE2 LYS W 12 3.149 7.520 -8.465 1.00 0.00 H new ATOM 0 HE3 LYS W 12 4.816 7.861 -8.047 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 4.277 5.469 -8.401 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.003 5.806 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 3.333 5.512 -6.990 1.00 0.00 H new ATOM 182 N THR W 13 5.714 8.998 -1.325 1.00 0.00 N ATOM 183 CA THR W 13 6.146 9.614 -0.086 1.00 0.00 C ATOM 184 C THR W 13 7.137 10.741 -0.340 1.00 0.00 C ATOM 185 O THR W 13 7.541 10.977 -1.483 1.00 0.00 O ATOM 186 CB THR W 13 6.768 8.559 0.850 1.00 0.00 C ATOM 187 OG1 THR W 13 8.013 8.078 0.315 1.00 0.00 O ATOM 188 CG2 THR W 13 5.805 7.391 1.032 1.00 0.00 C ATOM 0 H THR W 13 6.422 8.424 -1.782 1.00 0.00 H new ATOM 0 HA THR W 13 5.267 10.043 0.395 1.00 0.00 H new ATOM 0 HB THR W 13 6.958 9.027 1.816 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.724 8.205 0.977 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.253 6.650 1.695 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.873 7.752 1.468 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.600 6.934 0.064 1.00 0.00 H new ATOM 196 N ALA W 14 7.527 11.434 0.729 1.00 0.00 N ATOM 197 CA ALA W 14 8.489 12.530 0.640 1.00 0.00 C ATOM 198 C ALA W 14 9.858 12.023 0.186 1.00 0.00 C ATOM 199 O ALA W 14 10.703 12.794 -0.269 1.00 0.00 O ATOM 200 CB ALA W 14 8.603 13.240 1.984 1.00 0.00 C ATOM 0 H ALA W 14 7.188 11.253 1.674 1.00 0.00 H new ATOM 0 HA ALA W 14 8.129 13.240 -0.105 1.00 0.00 H new ATOM 0 HB1 ALA W 14 9.323 14.055 1.905 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.630 13.641 2.267 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.938 12.532 2.742 1.00 0.00 H new ATOM 206 N ASP W 15 10.064 10.718 0.307 1.00 0.00 N ATOM 207 CA ASP W 15 11.311 10.085 -0.111 1.00 0.00 C ATOM 208 C ASP W 15 11.368 9.985 -1.626 1.00 0.00 C ATOM 209 O ASP W 15 12.430 9.746 -2.206 1.00 0.00 O ATOM 210 CB ASP W 15 11.419 8.677 0.474 1.00 0.00 C ATOM 211 CG ASP W 15 11.110 8.628 1.950 1.00 0.00 C ATOM 212 OD1 ASP W 15 9.917 8.501 2.297 1.00 0.00 O ATOM 213 OD2 ASP W 15 12.054 8.709 2.764 1.00 0.00 O ATOM 0 H ASP W 15 9.377 10.071 0.695 1.00 0.00 H new ATOM 0 HA ASP W 15 12.137 10.697 0.252 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.735 8.015 -0.057 1.00 0.00 H new ATOM 0 HB3 ASP W 15 12.426 8.296 0.306 1.00 0.00 H new ATOM 218 N GLY W 16 10.218 10.177 -2.262 1.00 0.00 N ATOM 219 CA GLY W 16 10.104 9.948 -3.687 1.00 0.00 C ATOM 220 C GLY W 16 9.945 8.476 -3.986 1.00 0.00 C ATOM 221 O GLY W 16 10.095 8.040 -5.126 1.00 0.00 O ATOM 0 H GLY W 16 9.358 10.489 -1.811 1.00 0.00 H new ATOM 0 HA2 GLY W 16 9.249 10.497 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.990 10.332 -4.193 1.00 0.00 H new ATOM 225 N LYS W 17 9.631 7.715 -2.945 1.00 0.00 N ATOM 226 CA LYS W 17 9.447 6.281 -3.072 1.00 0.00 C ATOM 227 C LYS W 17 7.971 5.942 -3.201 1.00 0.00 C ATOM 228 O LYS W 17 7.105 6.787 -2.974 1.00 0.00 O ATOM 229 CB LYS W 17 10.039 5.542 -1.866 1.00 0.00 C ATOM 230 CG LYS W 17 11.539 5.718 -1.710 1.00 0.00 C ATOM 231 CD LYS W 17 12.091 4.800 -0.634 1.00 0.00 C ATOM 232 CE LYS W 17 13.617 4.775 -0.624 1.00 0.00 C ATOM 233 NZ LYS W 17 14.216 6.080 -0.240 1.00 0.00 N ATOM 0 H LYS W 17 9.499 8.073 -1.999 1.00 0.00 H new ATOM 0 HA LYS W 17 9.970 5.958 -3.972 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.546 5.893 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.816 4.479 -1.959 1.00 0.00 H new ATOM 0 HG2 LYS W 17 12.033 5.509 -2.659 1.00 0.00 H new ATOM 0 HG3 LYS W 17 11.762 6.755 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS W 17 11.728 5.126 0.341 1.00 0.00 H new ATOM 0 HD3 LYS W 17 11.714 3.790 -0.792 1.00 0.00 H new ATOM 0 HE2 LYS W 17 13.958 4.007 0.070 1.00 0.00 H new ATOM 0 HE3 LYS W 17 13.977 4.493 -1.614 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 15.253 6.003 -0.251 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 13.916 6.812 -0.916 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 13.898 6.340 0.715 1.00 0.00 H new ATOM 247 N THR W 18 7.698 4.698 -3.552 1.00 0.00 N ATOM 248 CA THR W 18 6.336 4.214 -3.674 1.00 0.00 C ATOM 249 C THR W 18 6.131 3.020 -2.749 1.00 0.00 C ATOM 250 O THR W 18 6.586 1.912 -3.047 1.00 0.00 O ATOM 251 CB THR W 18 6.018 3.806 -5.132 1.00 0.00 C ATOM 252 OG1 THR W 18 6.233 4.926 -6.011 1.00 0.00 O ATOM 253 CG2 THR W 18 4.582 3.310 -5.263 1.00 0.00 C ATOM 0 H THR W 18 8.411 3.998 -3.759 1.00 0.00 H new ATOM 0 HA THR W 18 5.659 5.020 -3.390 1.00 0.00 H new ATOM 0 HB THR W 18 6.686 2.991 -5.412 1.00 0.00 H new ATOM 0 HG1 THR W 18 6.347 4.604 -6.929 1.00 0.00 H new ATOM 0 HG21 THR W 18 4.387 3.030 -6.298 1.00 0.00 H new ATOM 0 HG22 THR W 18 4.436 2.443 -4.619 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.895 4.102 -4.965 1.00 0.00 H new ATOM 261 N TYR W 19 5.492 3.245 -1.612 1.00 0.00 N ATOM 262 CA TYR W 19 5.223 2.148 -0.698 1.00 0.00 C ATOM 263 C TYR W 19 3.796 1.663 -0.886 1.00 0.00 C ATOM 264 O TYR W 19 2.934 2.394 -1.378 1.00 0.00 O ATOM 265 CB TYR W 19 5.503 2.530 0.775 1.00 0.00 C ATOM 266 CG TYR W 19 4.375 3.227 1.527 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.281 2.516 2.006 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.418 4.591 1.783 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.275 3.145 2.700 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.415 5.225 2.481 1.00 0.00 C ATOM 271 CZ TYR W 19 2.342 4.500 2.936 1.00 0.00 C ATOM 272 OH TYR W 19 1.339 5.122 3.638 1.00 0.00 O ATOM 0 H TYR W 19 5.156 4.158 -1.305 1.00 0.00 H new ATOM 0 HA TYR W 19 5.907 1.334 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.764 1.622 1.318 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.379 3.178 0.798 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.220 1.452 1.830 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.258 5.168 1.426 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.431 2.576 3.061 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.472 6.287 2.670 1.00 0.00 H new ATOM 0 HH TYR W 19 1.653 5.996 3.952 1.00 0.00 H new ATOM 282 N TYR W 20 3.559 0.433 -0.491 1.00 0.00 N ATOM 283 CA TYR W 20 2.250 -0.149 -0.541 1.00 0.00 C ATOM 284 C TYR W 20 1.740 -0.285 0.871 1.00 0.00 C ATOM 285 O TYR W 20 2.482 -0.640 1.782 1.00 0.00 O ATOM 286 CB TYR W 20 2.311 -1.526 -1.188 1.00 0.00 C ATOM 287 CG TYR W 20 2.825 -1.512 -2.607 1.00 0.00 C ATOM 288 CD1 TYR W 20 1.977 -1.233 -3.673 1.00 0.00 C ATOM 289 CD2 TYR W 20 4.162 -1.776 -2.883 1.00 0.00 C ATOM 290 CE1 TYR W 20 2.451 -1.217 -4.969 1.00 0.00 C ATOM 291 CE2 TYR W 20 4.636 -1.763 -4.175 1.00 0.00 C ATOM 292 CZ TYR W 20 3.780 -1.482 -5.213 1.00 0.00 C ATOM 293 OH TYR W 20 4.255 -1.481 -6.503 1.00 0.00 O ATOM 0 H TYR W 20 4.278 -0.191 -0.125 1.00 0.00 H new ATOM 0 HA TYR W 20 1.587 0.485 -1.130 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.951 -2.171 -0.586 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.314 -1.966 -1.177 1.00 0.00 H new ATOM 0 HD1 TYR W 20 0.934 -1.026 -3.484 1.00 0.00 H new ATOM 0 HD2 TYR W 20 4.839 -1.995 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR W 20 1.782 -0.998 -5.788 1.00 0.00 H new ATOM 0 HE2 TYR W 20 5.677 -1.973 -4.373 1.00 0.00 H new ATOM 0 HH TYR W 20 5.213 -1.685 -6.499 1.00 0.00 H new ATOM 303 N TYR W 21 0.494 0.012 1.081 1.00 0.00 N ATOM 304 CA TYR W 21 -0.048 -0.098 2.410 1.00 0.00 C ATOM 305 C TYR W 21 -1.149 -1.131 2.414 1.00 0.00 C ATOM 306 O TYR W 21 -2.182 -0.973 1.760 1.00 0.00 O ATOM 307 CB TYR W 21 -0.541 1.256 2.902 1.00 0.00 C ATOM 308 CG TYR W 21 -0.322 1.512 4.384 1.00 0.00 C ATOM 309 CD1 TYR W 21 0.966 1.549 4.961 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.409 1.771 5.208 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.131 1.838 6.299 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.240 2.054 6.544 1.00 0.00 C ATOM 313 CZ TYR W 21 0.027 2.092 7.087 1.00 0.00 C ATOM 314 OH TYR W 21 0.196 2.382 8.421 1.00 0.00 O ATOM 0 H TYR W 21 -0.161 0.328 0.366 1.00 0.00 H new ATOM 0 HA TYR W 21 0.732 -0.422 3.099 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -0.038 2.039 2.334 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.606 1.340 2.686 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.832 1.349 4.347 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.406 1.750 4.793 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.121 1.866 6.729 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -2.100 2.247 7.168 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.678 2.537 8.835 1.00 0.00 H new ATOM 324 N ASN W 22 -0.871 -2.212 3.114 1.00 0.00 N ATOM 325 CA ASN W 22 -1.766 -3.343 3.219 1.00 0.00 C ATOM 326 C ASN W 22 -3.009 -2.941 4.000 1.00 0.00 C ATOM 327 O ASN W 22 -3.044 -3.041 5.224 1.00 0.00 O ATOM 328 CB ASN W 22 -1.006 -4.488 3.920 1.00 0.00 C ATOM 329 CG ASN W 22 -1.824 -5.748 4.201 1.00 0.00 C ATOM 330 OD1 ASN W 22 -3.029 -5.702 4.404 1.00 0.00 O ATOM 331 ND2 ASN W 22 -1.153 -6.893 4.234 1.00 0.00 N ATOM 0 H ASN W 22 -0.002 -2.330 3.634 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.091 -3.678 2.234 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -0.150 -4.762 3.304 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -0.612 -4.114 4.865 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -1.643 -7.765 4.433 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -0.148 -6.900 4.061 1.00 0.00 H new ATOM 338 N ASN W 23 -4.023 -2.465 3.295 1.00 0.00 N ATOM 339 CA ASN W 23 -5.258 -2.057 3.948 1.00 0.00 C ATOM 340 C ASN W 23 -6.039 -3.296 4.383 1.00 0.00 C ATOM 341 O ASN W 23 -7.039 -3.195 5.096 1.00 0.00 O ATOM 342 CB ASN W 23 -6.130 -1.192 3.025 1.00 0.00 C ATOM 343 CG ASN W 23 -5.492 0.142 2.666 1.00 0.00 C ATOM 344 OD1 ASN W 23 -4.635 0.655 3.384 1.00 0.00 O ATOM 345 ND2 ASN W 23 -5.937 0.735 1.567 1.00 0.00 N ATOM 0 H ASN W 23 -4.017 -2.352 2.281 1.00 0.00 H new ATOM 0 HA ASN W 23 -4.996 -1.456 4.819 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.337 -1.746 2.109 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.089 -1.009 3.510 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -5.568 1.646 1.294 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -6.649 0.281 0.995 1.00 0.00 H new ATOM 352 N ARG W 24 -5.569 -4.466 3.941 1.00 0.00 N ATOM 353 CA ARG W 24 -6.194 -5.734 4.289 1.00 0.00 C ATOM 354 C ARG W 24 -6.153 -5.944 5.807 1.00 0.00 C ATOM 355 O ARG W 24 -7.188 -6.013 6.468 1.00 0.00 O ATOM 356 CB ARG W 24 -5.511 -6.899 3.548 1.00 0.00 C ATOM 357 CG ARG W 24 -6.267 -8.227 3.617 1.00 0.00 C ATOM 358 CD ARG W 24 -6.092 -8.925 4.957 1.00 0.00 C ATOM 359 NE ARG W 24 -6.841 -10.178 5.031 1.00 0.00 N ATOM 360 CZ ARG W 24 -7.605 -10.530 6.070 1.00 0.00 C ATOM 361 NH1 ARG W 24 -7.738 -9.713 7.112 1.00 0.00 N ATOM 362 NH2 ARG W 24 -8.242 -11.693 6.062 1.00 0.00 N ATOM 0 H ARG W 24 -4.752 -4.555 3.337 1.00 0.00 H new ATOM 0 HA ARG W 24 -7.238 -5.708 3.976 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -5.384 -6.622 2.501 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -4.513 -7.042 3.963 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -7.327 -8.048 3.439 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.917 -8.883 2.820 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -5.034 -9.126 5.124 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -6.420 -8.260 5.756 1.00 0.00 H new ATOM 0 HE ARG W 24 -6.777 -10.822 4.243 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -7.256 -8.814 7.120 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -8.322 -9.986 7.903 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -8.149 -12.320 5.263 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -8.825 -11.961 6.855 1.00 0.00 H new ATOM 376 N THR W 25 -4.946 -6.039 6.340 1.00 0.00 N ATOM 377 CA THR W 25 -4.725 -6.288 7.750 1.00 0.00 C ATOM 378 C THR W 25 -4.391 -4.997 8.502 1.00 0.00 C ATOM 379 O THR W 25 -4.167 -5.012 9.715 1.00 0.00 O ATOM 380 CB THR W 25 -3.546 -7.259 7.886 1.00 0.00 C ATOM 381 OG1 THR W 25 -3.599 -8.218 6.827 1.00 0.00 O ATOM 382 CG2 THR W 25 -3.576 -7.974 9.213 1.00 0.00 C ATOM 0 H THR W 25 -4.086 -5.944 5.799 1.00 0.00 H new ATOM 0 HA THR W 25 -5.636 -6.705 8.179 1.00 0.00 H new ATOM 0 HB THR W 25 -2.621 -6.686 7.829 1.00 0.00 H new ATOM 0 HG1 THR W 25 -2.846 -8.839 6.910 1.00 0.00 H new ATOM 0 HG21 THR W 25 -2.727 -8.655 9.279 1.00 0.00 H new ATOM 0 HG22 THR W 25 -3.519 -7.244 10.021 1.00 0.00 H new ATOM 0 HG23 THR W 25 -4.503 -8.540 9.300 1.00 0.00 H new ATOM 390 N LEU W 26 -4.389 -3.884 7.776 1.00 0.00 N ATOM 391 CA LEU W 26 -3.779 -2.648 8.252 1.00 0.00 C ATOM 392 C LEU W 26 -2.306 -2.904 8.509 1.00 0.00 C ATOM 393 O LEU W 26 -1.734 -2.534 9.534 1.00 0.00 O ATOM 394 CB LEU W 26 -4.498 -2.096 9.484 1.00 0.00 C ATOM 395 CG LEU W 26 -5.870 -1.495 9.180 1.00 0.00 C ATOM 396 CD1 LEU W 26 -6.431 -0.786 10.405 1.00 0.00 C ATOM 397 CD2 LEU W 26 -5.771 -0.540 7.988 1.00 0.00 C ATOM 0 H LEU W 26 -4.807 -3.813 6.848 1.00 0.00 H new ATOM 0 HA LEU W 26 -3.876 -1.876 7.488 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -4.616 -2.897 10.213 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -3.872 -1.333 9.947 1.00 0.00 H new ATOM 0 HG LEU W 26 -6.557 -2.300 8.920 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -7.408 -0.366 10.166 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -6.533 -1.499 11.223 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.754 0.015 10.704 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -6.753 -0.116 7.779 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -5.072 0.263 8.222 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -5.417 -1.085 7.113 1.00 0.00 H new ATOM 409 N GLU W 27 -1.720 -3.553 7.524 1.00 0.00 N ATOM 410 CA GLU W 27 -0.323 -3.916 7.524 1.00 0.00 C ATOM 411 C GLU W 27 0.404 -2.983 6.560 1.00 0.00 C ATOM 412 O GLU W 27 -0.234 -2.217 5.839 1.00 0.00 O ATOM 413 CB GLU W 27 -0.197 -5.387 7.077 1.00 0.00 C ATOM 414 CG GLU W 27 1.218 -5.926 7.020 1.00 0.00 C ATOM 415 CD GLU W 27 1.896 -5.898 8.367 1.00 0.00 C ATOM 416 OE1 GLU W 27 1.684 -6.835 9.168 1.00 0.00 O ATOM 417 OE2 GLU W 27 2.658 -4.944 8.629 1.00 0.00 O ATOM 0 H GLU W 27 -2.216 -3.848 6.683 1.00 0.00 H new ATOM 0 HA GLU W 27 0.118 -3.818 8.516 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.778 -6.008 7.759 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.648 -5.490 6.090 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.200 -6.950 6.646 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.800 -5.338 6.310 1.00 0.00 H new ATOM 424 N SER W 28 1.718 -2.998 6.556 1.00 0.00 N ATOM 425 CA SER W 28 2.445 -2.221 5.574 1.00 0.00 C ATOM 426 C SER W 28 3.219 -3.115 4.614 1.00 0.00 C ATOM 427 O SER W 28 3.542 -4.259 4.937 1.00 0.00 O ATOM 428 CB SER W 28 3.388 -1.243 6.247 1.00 0.00 C ATOM 429 OG SER W 28 4.358 -1.922 7.034 1.00 0.00 O ATOM 0 H SER W 28 2.297 -3.528 7.207 1.00 0.00 H new ATOM 0 HA SER W 28 1.709 -1.660 4.998 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.888 -0.638 5.491 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.818 -0.560 6.877 1.00 0.00 H new ATOM 0 HG SER W 28 4.850 -1.273 7.578 1.00 0.00 H new ATOM 435 N THR W 29 3.517 -2.568 3.445 1.00 0.00 N ATOM 436 CA THR W 29 4.366 -3.213 2.463 1.00 0.00 C ATOM 437 C THR W 29 5.215 -2.176 1.749 1.00 0.00 C ATOM 438 O THR W 29 4.742 -1.457 0.888 1.00 0.00 O ATOM 439 CB THR W 29 3.531 -3.997 1.441 1.00 0.00 C ATOM 440 OG1 THR W 29 2.248 -3.380 1.284 1.00 0.00 O ATOM 441 CG2 THR W 29 3.356 -5.416 1.905 1.00 0.00 C ATOM 0 H THR W 29 3.171 -1.654 3.151 1.00 0.00 H new ATOM 0 HA THR W 29 5.016 -3.916 2.985 1.00 0.00 H new ATOM 0 HB THR W 29 4.050 -3.994 0.482 1.00 0.00 H new ATOM 0 HG1 THR W 29 1.721 -3.884 0.629 1.00 0.00 H new ATOM 0 HG21 THR W 29 2.763 -5.967 1.175 1.00 0.00 H new ATOM 0 HG22 THR W 29 4.333 -5.888 2.009 1.00 0.00 H new ATOM 0 HG23 THR W 29 2.845 -5.424 2.868 1.00 0.00 H new ATOM 449 N TRP W 30 6.475 -2.123 2.099 1.00 0.00 N ATOM 450 CA TRP W 30 7.341 -1.053 1.624 1.00 0.00 C ATOM 451 C TRP W 30 7.599 -1.214 0.135 1.00 0.00 C ATOM 452 O TRP W 30 7.431 -0.273 -0.643 1.00 0.00 O ATOM 453 CB TRP W 30 8.643 -1.078 2.403 1.00 0.00 C ATOM 454 CG TRP W 30 8.830 0.078 3.339 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.518 0.144 4.675 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.380 1.347 2.998 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.912 1.356 5.183 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.436 2.111 4.172 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.849 1.902 1.812 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.951 3.404 4.191 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.350 3.184 1.828 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.403 3.924 3.012 1.00 0.00 C ATOM 0 H TRP W 30 6.931 -2.802 2.709 1.00 0.00 H new ATOM 0 HA TRP W 30 6.855 -0.090 1.781 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.691 -2.004 2.976 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.474 -1.096 1.697 1.00 0.00 H new ATOM 0 HD1 TRP W 30 8.035 -0.640 5.240 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.827 1.646 6.157 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.821 1.336 0.893 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 9.992 3.976 5.106 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.708 3.625 0.910 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.809 4.925 2.994 1.00 0.00 H new ATOM 473 N GLU W 31 8.004 -2.401 -0.258 1.00 0.00 N ATOM 474 CA GLU W 31 8.038 -2.749 -1.659 1.00 0.00 C ATOM 475 C GLU W 31 6.874 -3.687 -1.982 1.00 0.00 C ATOM 476 O GLU W 31 6.009 -3.905 -1.129 1.00 0.00 O ATOM 477 CB GLU W 31 9.387 -3.357 -2.044 1.00 0.00 C ATOM 478 CG GLU W 31 10.527 -2.340 -2.076 1.00 0.00 C ATOM 479 CD GLU W 31 11.426 -2.391 -0.854 1.00 0.00 C ATOM 480 OE1 GLU W 31 10.938 -2.168 0.271 1.00 0.00 O ATOM 481 OE2 GLU W 31 12.635 -2.666 -1.021 1.00 0.00 O ATOM 0 H GLU W 31 8.314 -3.140 0.373 1.00 0.00 H new ATOM 0 HA GLU W 31 7.923 -1.844 -2.255 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.636 -4.147 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.299 -3.824 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU W 31 11.130 -2.512 -2.967 1.00 0.00 H new ATOM 0 HG3 GLU W 31 10.106 -1.338 -2.165 1.00 0.00 H new ATOM 488 N LYS W 32 6.845 -4.216 -3.210 1.00 0.00 N ATOM 489 CA LYS W 32 5.736 -5.048 -3.687 1.00 0.00 C ATOM 490 C LYS W 32 5.375 -6.148 -2.690 1.00 0.00 C ATOM 491 O LYS W 32 6.237 -6.910 -2.248 1.00 0.00 O ATOM 492 CB LYS W 32 6.079 -5.682 -5.038 1.00 0.00 C ATOM 493 CG LYS W 32 6.250 -4.687 -6.175 1.00 0.00 C ATOM 494 CD LYS W 32 6.500 -5.411 -7.487 1.00 0.00 C ATOM 495 CE LYS W 32 6.417 -4.473 -8.680 1.00 0.00 C ATOM 496 NZ LYS W 32 6.479 -5.213 -9.966 1.00 0.00 N ATOM 0 H LYS W 32 7.586 -4.080 -3.898 1.00 0.00 H new ATOM 0 HA LYS W 32 4.873 -4.391 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS W 32 7.000 -6.256 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS W 32 5.292 -6.388 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.358 -4.067 -6.260 1.00 0.00 H new ATOM 0 HG3 LYS W 32 7.083 -4.018 -5.958 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.484 -5.878 -7.461 1.00 0.00 H new ATOM 0 HD3 LYS W 32 5.770 -6.212 -7.604 1.00 0.00 H new ATOM 0 HE2 LYS W 32 5.488 -3.904 -8.632 1.00 0.00 H new ATOM 0 HE3 LYS W 32 7.234 -3.753 -8.635 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 6.420 -4.540 -10.757 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 7.376 -5.736 -10.023 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 5.685 -5.882 -10.020 1.00 0.00 H new ATOM 627 N PRO P 105 -3.456 10.724 3.557 1.00 0.00 N ATOM 628 CA PRO P 105 -2.615 9.554 3.330 1.00 0.00 C ATOM 629 C PRO P 105 -2.105 8.984 4.656 1.00 0.00 C ATOM 630 O PRO P 105 -1.901 9.728 5.621 1.00 0.00 O ATOM 631 CB PRO P 105 -1.466 10.131 2.501 1.00 0.00 C ATOM 632 CG PRO P 105 -1.348 11.543 2.955 1.00 0.00 C ATOM 633 CD PRO P 105 -2.751 11.990 3.276 1.00 0.00 C ATOM 0 HA PRO P 105 -3.133 8.730 2.840 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.540 9.581 2.670 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -1.680 10.074 1.434 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -0.703 11.620 3.831 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -0.907 12.168 2.179 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -2.773 12.661 4.134 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.203 12.525 2.441 1.00 0.00 H new ATOM 641 N PRO P 106 -1.890 7.665 4.736 1.00 0.00 N ATOM 642 CA PRO P 106 -1.400 7.032 5.940 1.00 0.00 C ATOM 643 C PRO P 106 0.090 7.262 6.049 1.00 0.00 C ATOM 644 O PRO P 106 0.756 7.430 5.023 1.00 0.00 O ATOM 645 CB PRO P 106 -1.759 5.561 5.766 1.00 0.00 C ATOM 646 CG PRO P 106 -1.821 5.338 4.294 1.00 0.00 C ATOM 647 CD PRO P 106 -1.960 6.696 3.629 1.00 0.00 C ATOM 0 HA PRO P 106 -1.832 7.426 6.860 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -1.011 4.917 6.229 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.714 5.332 6.238 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.921 4.831 3.945 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.666 4.699 4.039 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.164 6.865 2.904 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.904 6.778 3.090 1.00 0.00 H new ATOM 655 N PRO P 107 0.653 7.347 7.252 1.00 0.00 N ATOM 656 CA PRO P 107 2.068 7.616 7.352 1.00 0.00 C ATOM 657 C PRO P 107 2.854 6.354 7.055 1.00 0.00 C ATOM 658 O PRO P 107 2.398 5.237 7.319 1.00 0.00 O ATOM 659 CB PRO P 107 2.237 8.043 8.816 1.00 0.00 C ATOM 660 CG PRO P 107 1.117 7.376 9.548 1.00 0.00 C ATOM 661 CD PRO P 107 -0.009 7.209 8.558 1.00 0.00 C ATOM 0 HA PRO P 107 2.426 8.370 6.651 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.205 7.731 9.208 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.185 9.127 8.919 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.433 6.410 9.941 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.798 7.978 10.399 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.493 6.238 8.661 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.781 7.966 8.698 1.00 0.00 H new ATOM 669 N LEU P 108 4.025 6.542 6.492 1.00 0.00 N ATOM 670 CA LEU P 108 4.825 5.441 6.018 1.00 0.00 C ATOM 671 C LEU P 108 5.533 4.754 7.187 1.00 0.00 C ATOM 672 O LEU P 108 5.885 5.401 8.175 1.00 0.00 O ATOM 673 CB LEU P 108 5.774 6.001 4.935 1.00 0.00 C ATOM 674 CG LEU P 108 7.078 5.262 4.639 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.818 4.050 3.772 1.00 0.00 C ATOM 676 CD2 LEU P 108 8.040 6.205 3.945 1.00 0.00 C ATOM 0 H LEU P 108 4.447 7.460 6.351 1.00 0.00 H new ATOM 0 HA LEU P 108 4.220 4.656 5.564 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.211 6.061 4.004 1.00 0.00 H new ATOM 0 HB3 LEU P 108 6.031 7.022 5.219 1.00 0.00 H new ATOM 0 HG LEU P 108 7.516 4.921 5.577 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.759 3.537 3.572 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.138 3.373 4.288 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.370 4.366 2.830 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.972 5.682 3.732 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.598 6.554 3.012 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.243 7.059 4.592 1.00 0.00 H new ATOM 688 N PRO P 109 5.759 3.439 7.084 1.00 0.00 N ATOM 689 CA PRO P 109 6.463 2.694 8.127 1.00 0.00 C ATOM 690 C PRO P 109 7.974 2.897 8.090 1.00 0.00 C ATOM 691 O PRO P 109 8.530 3.295 7.067 1.00 0.00 O ATOM 692 CB PRO P 109 6.147 1.226 7.826 1.00 0.00 C ATOM 693 CG PRO P 109 5.341 1.183 6.564 1.00 0.00 C ATOM 694 CD PRO P 109 5.193 2.571 6.038 1.00 0.00 C ATOM 0 HA PRO P 109 6.143 3.028 9.114 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.067 0.652 7.712 1.00 0.00 H new ATOM 0 HB3 PRO P 109 5.592 0.778 8.650 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.832 0.550 5.825 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.361 0.747 6.757 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.724 2.694 5.094 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.147 2.812 5.849 1.00 0.00 H new ATOM 702 N PRO P 110 8.647 2.667 9.227 1.00 0.00 N ATOM 703 CA PRO P 110 10.103 2.741 9.320 1.00 0.00 C ATOM 704 C PRO P 110 10.764 1.525 8.682 1.00 0.00 C ATOM 705 O PRO P 110 11.252 1.644 7.540 1.00 0.00 O ATOM 706 CB PRO P 110 10.384 2.779 10.833 1.00 0.00 C ATOM 707 CG PRO P 110 9.045 2.880 11.497 1.00 0.00 C ATOM 708 CD PRO P 110 8.048 2.328 10.520 1.00 0.00 C ATOM 709 OXT PRO P 110 10.754 0.443 9.313 1.00 0.00 O ATOM 0 HA PRO P 110 10.503 3.607 8.794 1.00 0.00 H new ATOM 0 HB2 PRO P 110 10.913 1.882 11.155 1.00 0.00 H new ATOM 0 HB3 PRO P 110 11.014 3.630 11.092 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.030 2.315 12.429 1.00 0.00 H new ATOM 0 HG3 PRO P 110 8.812 3.915 11.747 1.00 0.00 H new ATOM 0 HD2 PRO P 110 7.918 1.252 10.637 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.065 2.783 10.643 1.00 0.00 H new