USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 19 TYR OH : rot 13:sc= 0.764 USER MOD Set 1.2: W 28 SER OG : rot 180:sc= 1.04 USER MOD Single : W 6 SER OG : rot 114:sc= -0.451 USER MOD Single : W 9 THR OG1 : rot 180:sc= -0.95! USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 12 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.0122) USER MOD Single : W 13 THR OG1 : rot 117:sc= 1.25 USER MOD Single : W 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 20 TYR OH : rot 180:sc= 0 USER MOD Single : W 21 TYR OH : rot 180:sc= -0.0619 USER MOD Single : W 22 ASN : amide:sc= -8.67! C(o=-8.7!,f=-20!) USER MOD Single : W 23 ASN : amide:sc= -0.208 K(o=-0.21,f=-0.99) USER MOD Single : W 25 THR OG1 : rot 120:sc= 0.335 USER MOD Single : W 29 THR OG1 : rot 13:sc= -1.74! USER MOD Single : W 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 34 GLN :FLIP amide:sc= 0 F(o=-0.91,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N VAL W 5 -6.417 -10.559 -8.422 1.00 0.00 N ATOM 45 CA VAL W 5 -5.509 -9.622 -7.782 1.00 0.00 C ATOM 46 C VAL W 5 -6.242 -8.304 -7.525 1.00 0.00 C ATOM 47 O VAL W 5 -6.948 -7.802 -8.405 1.00 0.00 O ATOM 48 CB VAL W 5 -4.246 -9.391 -8.649 1.00 0.00 C ATOM 49 CG1 VAL W 5 -4.651 -9.190 -10.083 1.00 0.00 C ATOM 50 CG2 VAL W 5 -3.423 -8.200 -8.163 1.00 0.00 C ATOM 0 HA VAL W 5 -5.179 -10.040 -6.831 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.615 -10.275 -8.561 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -3.762 -9.027 -10.693 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -5.179 -10.075 -10.439 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -5.306 -8.322 -10.158 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -2.548 -8.078 -8.801 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -4.031 -7.296 -8.204 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.101 -8.375 -7.136 1.00 0.00 H new ATOM 60 N SER W 6 -6.108 -7.759 -6.323 1.00 0.00 N ATOM 61 CA SER W 6 -6.730 -6.480 -6.007 1.00 0.00 C ATOM 62 C SER W 6 -5.925 -5.341 -6.575 1.00 0.00 C ATOM 63 O SER W 6 -4.820 -5.529 -7.088 1.00 0.00 O ATOM 64 CB SER W 6 -6.920 -6.306 -4.514 1.00 0.00 C ATOM 65 OG SER W 6 -7.637 -7.395 -3.960 1.00 0.00 O ATOM 0 H SER W 6 -5.580 -8.178 -5.558 1.00 0.00 H new ATOM 0 HA SER W 6 -7.717 -6.472 -6.469 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.948 -6.222 -4.028 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.456 -5.377 -4.318 1.00 0.00 H new ATOM 0 HG SER W 6 -7.055 -7.892 -3.348 1.00 0.00 H new ATOM 71 N GLU W 7 -6.483 -4.153 -6.495 1.00 0.00 N ATOM 72 CA GLU W 7 -5.796 -2.998 -6.990 1.00 0.00 C ATOM 73 C GLU W 7 -4.713 -2.650 -5.994 1.00 0.00 C ATOM 74 O GLU W 7 -4.984 -2.178 -4.884 1.00 0.00 O ATOM 75 CB GLU W 7 -6.763 -1.829 -7.186 1.00 0.00 C ATOM 76 CG GLU W 7 -8.003 -2.182 -8.003 1.00 0.00 C ATOM 77 CD GLU W 7 -7.690 -2.500 -9.455 1.00 0.00 C ATOM 78 OE1 GLU W 7 -7.670 -1.559 -10.279 1.00 0.00 O ATOM 79 OE2 GLU W 7 -7.484 -3.688 -9.782 1.00 0.00 O ATOM 0 H GLU W 7 -7.403 -3.970 -6.094 1.00 0.00 H new ATOM 0 HA GLU W 7 -5.356 -3.207 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -7.076 -1.462 -6.209 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -6.235 -1.013 -7.679 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.498 -3.040 -7.548 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.706 -1.350 -7.963 1.00 0.00 H new ATOM 86 N TRP W 8 -3.490 -2.911 -6.402 1.00 0.00 N ATOM 87 CA TRP W 8 -2.337 -2.750 -5.535 1.00 0.00 C ATOM 88 C TRP W 8 -1.435 -1.669 -6.102 1.00 0.00 C ATOM 89 O TRP W 8 -0.960 -1.777 -7.233 1.00 0.00 O ATOM 90 CB TRP W 8 -1.500 -4.048 -5.470 1.00 0.00 C ATOM 91 CG TRP W 8 -2.227 -5.294 -5.031 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.140 -6.544 -5.581 1.00 0.00 C ATOM 93 CD2 TRP W 8 -3.147 -5.407 -3.965 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.940 -7.424 -4.890 1.00 0.00 N ATOM 95 CE2 TRP W 8 -3.585 -6.742 -3.903 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.640 -4.503 -3.070 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -4.507 -7.178 -2.953 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.559 -4.923 -2.152 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.995 -6.239 -2.091 1.00 0.00 C ATOM 0 H TRP W 8 -3.264 -3.240 -7.341 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.703 -2.495 -4.540 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -1.075 -4.230 -6.457 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.665 -3.882 -4.789 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -1.531 -6.802 -6.435 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -3.034 -8.421 -5.084 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -3.310 -3.475 -3.087 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.821 -8.210 -2.901 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.960 -4.207 -1.450 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.730 -6.524 -1.352 1.00 0.00 H new ATOM 110 N THR W 9 -1.208 -0.617 -5.328 1.00 0.00 N ATOM 111 CA THR W 9 -0.327 0.446 -5.765 1.00 0.00 C ATOM 112 C THR W 9 0.880 0.572 -4.889 1.00 0.00 C ATOM 113 O THR W 9 0.948 0.033 -3.789 1.00 0.00 O ATOM 114 CB THR W 9 -1.033 1.823 -5.846 1.00 0.00 C ATOM 115 OG1 THR W 9 -0.115 2.927 -5.775 1.00 0.00 O ATOM 116 CG2 THR W 9 -2.095 1.979 -4.767 1.00 0.00 C ATOM 0 H THR W 9 -1.619 -0.481 -4.404 1.00 0.00 H new ATOM 0 HA THR W 9 -0.017 0.159 -6.770 1.00 0.00 H new ATOM 0 HB THR W 9 -1.512 1.845 -6.825 1.00 0.00 H new ATOM 0 HG1 THR W 9 -0.612 3.770 -5.832 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.566 2.958 -4.859 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.849 1.201 -4.884 1.00 0.00 H new ATOM 0 HG23 THR W 9 -1.631 1.890 -3.785 1.00 0.00 H new ATOM 124 N GLU W 10 1.782 1.357 -5.390 1.00 0.00 N ATOM 125 CA GLU W 10 3.020 1.658 -4.698 1.00 0.00 C ATOM 126 C GLU W 10 2.895 3.031 -4.079 1.00 0.00 C ATOM 127 O GLU W 10 2.934 4.052 -4.767 1.00 0.00 O ATOM 128 CB GLU W 10 4.211 1.639 -5.643 1.00 0.00 C ATOM 129 CG GLU W 10 4.540 0.277 -6.237 1.00 0.00 C ATOM 130 CD GLU W 10 5.538 -0.497 -5.397 1.00 0.00 C ATOM 131 OE1 GLU W 10 6.669 -0.001 -5.208 1.00 0.00 O ATOM 132 OE2 GLU W 10 5.207 -1.607 -4.941 1.00 0.00 O ATOM 0 H GLU W 10 1.690 1.816 -6.296 1.00 0.00 H new ATOM 0 HA GLU W 10 3.189 0.897 -3.936 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.020 2.337 -6.458 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.086 2.006 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU W 10 3.623 -0.305 -6.334 1.00 0.00 H new ATOM 0 HG3 GLU W 10 4.941 0.410 -7.242 1.00 0.00 H new ATOM 139 N TYR W 11 2.708 3.041 -2.793 1.00 0.00 N ATOM 140 CA TYR W 11 2.489 4.266 -2.057 1.00 0.00 C ATOM 141 C TYR W 11 3.484 4.368 -0.915 1.00 0.00 C ATOM 142 O TYR W 11 3.236 3.906 0.193 1.00 0.00 O ATOM 143 CB TYR W 11 1.050 4.321 -1.541 1.00 0.00 C ATOM 144 CG TYR W 11 0.217 5.402 -2.193 1.00 0.00 C ATOM 145 CD1 TYR W 11 0.768 6.646 -2.453 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.117 5.191 -2.518 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.022 7.657 -3.020 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.873 6.195 -3.092 1.00 0.00 C ATOM 149 CZ TYR W 11 -1.299 7.423 -3.339 1.00 0.00 C ATOM 150 OH TYR W 11 -2.056 8.421 -3.901 1.00 0.00 O ATOM 0 H TYR W 11 2.702 2.200 -2.216 1.00 0.00 H new ATOM 0 HA TYR W 11 2.642 5.117 -2.721 1.00 0.00 H new ATOM 0 HB2 TYR W 11 0.574 3.355 -1.710 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.065 4.485 -0.463 1.00 0.00 H new ATOM 0 HD1 TYR W 11 1.804 6.828 -2.206 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.569 4.230 -2.320 1.00 0.00 H new ATOM 0 HE1 TYR W 11 0.467 8.622 -3.212 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.908 6.018 -3.346 1.00 0.00 H new ATOM 0 HH TYR W 11 -2.964 8.090 -4.065 1.00 0.00 H new ATOM 160 N LYS W 12 4.629 4.948 -1.204 1.00 0.00 N ATOM 161 CA LYS W 12 5.691 5.030 -0.224 1.00 0.00 C ATOM 162 C LYS W 12 5.622 6.355 0.519 1.00 0.00 C ATOM 163 O LYS W 12 5.671 7.426 -0.086 1.00 0.00 O ATOM 164 CB LYS W 12 7.049 4.838 -0.915 1.00 0.00 C ATOM 165 CG LYS W 12 7.197 3.456 -1.542 1.00 0.00 C ATOM 166 CD LYS W 12 8.316 3.375 -2.575 1.00 0.00 C ATOM 167 CE LYS W 12 9.692 3.620 -1.978 1.00 0.00 C ATOM 168 NZ LYS W 12 10.134 5.028 -2.155 1.00 0.00 N ATOM 0 H LYS W 12 4.848 5.369 -2.107 1.00 0.00 H new ATOM 0 HA LYS W 12 5.570 4.235 0.512 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.171 5.598 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.847 4.991 -0.189 1.00 0.00 H new ATOM 0 HG2 LYS W 12 7.386 2.727 -0.755 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.255 3.177 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS W 12 8.299 2.392 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS W 12 8.131 4.107 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS W 12 9.675 3.376 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS W 12 10.415 2.952 -2.447 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 10.784 5.287 -1.386 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 10.621 5.127 -3.068 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 9.306 5.657 -2.135 1.00 0.00 H new ATOM 182 N THR W 13 5.509 6.267 1.834 1.00 0.00 N ATOM 183 CA THR W 13 5.246 7.429 2.661 1.00 0.00 C ATOM 184 C THR W 13 6.527 8.210 2.958 1.00 0.00 C ATOM 185 O THR W 13 7.615 7.835 2.514 1.00 0.00 O ATOM 186 CB THR W 13 4.582 7.006 3.984 1.00 0.00 C ATOM 187 OG1 THR W 13 5.406 6.044 4.657 1.00 0.00 O ATOM 188 CG2 THR W 13 3.204 6.414 3.738 1.00 0.00 C ATOM 0 H THR W 13 5.597 5.394 2.354 1.00 0.00 H new ATOM 0 HA THR W 13 4.570 8.079 2.105 1.00 0.00 H new ATOM 0 HB THR W 13 4.470 7.893 4.607 1.00 0.00 H new ATOM 0 HG1 THR W 13 5.707 6.413 5.513 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.758 6.124 4.689 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.571 7.156 3.251 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.294 5.537 3.097 1.00 0.00 H new ATOM 196 N ALA W 14 6.391 9.285 3.735 1.00 0.00 N ATOM 197 CA ALA W 14 7.528 10.126 4.106 1.00 0.00 C ATOM 198 C ALA W 14 8.449 9.392 5.078 1.00 0.00 C ATOM 199 O ALA W 14 9.550 9.851 5.380 1.00 0.00 O ATOM 200 CB ALA W 14 7.039 11.436 4.714 1.00 0.00 C ATOM 0 H ALA W 14 5.499 9.595 4.121 1.00 0.00 H new ATOM 0 HA ALA W 14 8.099 10.353 3.205 1.00 0.00 H new ATOM 0 HB1 ALA W 14 7.895 12.053 4.986 1.00 0.00 H new ATOM 0 HB2 ALA W 14 6.425 11.968 3.987 1.00 0.00 H new ATOM 0 HB3 ALA W 14 6.447 11.225 5.604 1.00 0.00 H new ATOM 206 N ASP W 15 7.980 8.243 5.559 1.00 0.00 N ATOM 207 CA ASP W 15 8.767 7.391 6.445 1.00 0.00 C ATOM 208 C ASP W 15 9.858 6.685 5.642 1.00 0.00 C ATOM 209 O ASP W 15 10.845 6.193 6.192 1.00 0.00 O ATOM 210 CB ASP W 15 7.867 6.354 7.136 1.00 0.00 C ATOM 211 CG ASP W 15 6.635 6.983 7.763 1.00 0.00 C ATOM 212 OD1 ASP W 15 5.612 7.125 7.056 1.00 0.00 O ATOM 213 OD2 ASP W 15 6.680 7.350 8.957 1.00 0.00 O ATOM 0 H ASP W 15 7.051 7.879 5.347 1.00 0.00 H new ATOM 0 HA ASP W 15 9.228 8.012 7.213 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.558 5.603 6.409 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.439 5.836 7.906 1.00 0.00 H new ATOM 218 N GLY W 16 9.678 6.665 4.327 1.00 0.00 N ATOM 219 CA GLY W 16 10.645 6.046 3.445 1.00 0.00 C ATOM 220 C GLY W 16 10.497 4.544 3.382 1.00 0.00 C ATOM 221 O GLY W 16 11.474 3.830 3.156 1.00 0.00 O ATOM 0 H GLY W 16 8.871 7.071 3.854 1.00 0.00 H new ATOM 0 HA2 GLY W 16 10.535 6.460 2.443 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.651 6.294 3.784 1.00 0.00 H new ATOM 225 N LYS W 17 9.282 4.060 3.580 1.00 0.00 N ATOM 226 CA LYS W 17 9.016 2.634 3.499 1.00 0.00 C ATOM 227 C LYS W 17 8.081 2.330 2.338 1.00 0.00 C ATOM 228 O LYS W 17 7.334 3.205 1.886 1.00 0.00 O ATOM 229 CB LYS W 17 8.409 2.102 4.800 1.00 0.00 C ATOM 230 CG LYS W 17 9.387 2.044 5.963 1.00 0.00 C ATOM 231 CD LYS W 17 8.827 1.199 7.100 1.00 0.00 C ATOM 232 CE LYS W 17 9.837 1.026 8.223 1.00 0.00 C ATOM 233 NZ LYS W 17 9.378 0.028 9.228 1.00 0.00 N ATOM 0 H LYS W 17 8.466 4.632 3.797 1.00 0.00 H new ATOM 0 HA LYS W 17 9.970 2.134 3.335 1.00 0.00 H new ATOM 0 HB2 LYS W 17 7.566 2.733 5.080 1.00 0.00 H new ATOM 0 HB3 LYS W 17 8.013 1.102 4.622 1.00 0.00 H new ATOM 0 HG2 LYS W 17 10.335 1.625 5.626 1.00 0.00 H new ATOM 0 HG3 LYS W 17 9.593 3.053 6.321 1.00 0.00 H new ATOM 0 HD2 LYS W 17 7.924 1.668 7.492 1.00 0.00 H new ATOM 0 HD3 LYS W 17 8.537 0.220 6.717 1.00 0.00 H new ATOM 0 HE2 LYS W 17 10.793 0.710 7.807 1.00 0.00 H new ATOM 0 HE3 LYS W 17 10.004 1.985 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 10.092 -0.063 9.978 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 8.478 0.342 9.643 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 9.243 -0.894 8.765 1.00 0.00 H new ATOM 247 N THR W 18 8.120 1.090 1.870 1.00 0.00 N ATOM 248 CA THR W 18 7.270 0.652 0.773 1.00 0.00 C ATOM 249 C THR W 18 5.920 0.199 1.303 1.00 0.00 C ATOM 250 O THR W 18 5.827 -0.805 2.001 1.00 0.00 O ATOM 251 CB THR W 18 7.920 -0.504 -0.013 1.00 0.00 C ATOM 252 OG1 THR W 18 9.203 -0.096 -0.503 1.00 0.00 O ATOM 253 CG2 THR W 18 7.039 -0.934 -1.179 1.00 0.00 C ATOM 0 H THR W 18 8.737 0.365 2.237 1.00 0.00 H new ATOM 0 HA THR W 18 7.137 1.499 0.101 1.00 0.00 H new ATOM 0 HB THR W 18 8.038 -1.353 0.661 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.613 -0.834 -1.000 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.520 -1.751 -1.717 1.00 0.00 H new ATOM 0 HG22 THR W 18 6.073 -1.268 -0.801 1.00 0.00 H new ATOM 0 HG23 THR W 18 6.892 -0.091 -1.854 1.00 0.00 H new ATOM 261 N TYR W 19 4.898 0.984 1.004 1.00 0.00 N ATOM 262 CA TYR W 19 3.544 0.714 1.448 1.00 0.00 C ATOM 263 C TYR W 19 2.601 0.611 0.234 1.00 0.00 C ATOM 264 O TYR W 19 2.736 1.365 -0.724 1.00 0.00 O ATOM 265 CB TYR W 19 3.181 1.832 2.454 1.00 0.00 C ATOM 266 CG TYR W 19 1.727 2.236 2.596 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.691 1.310 2.607 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.388 3.577 2.745 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.622 1.706 2.753 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.096 3.957 2.889 1.00 0.00 C ATOM 271 CZ TYR W 19 -0.913 3.032 2.887 1.00 0.00 C ATOM 272 OH TYR W 19 -2.218 3.439 3.030 1.00 0.00 O ATOM 0 H TYR W 19 4.987 1.831 0.443 1.00 0.00 H new ATOM 0 HA TYR W 19 3.445 -0.246 1.954 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.536 1.521 3.437 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.746 2.722 2.178 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.918 0.260 2.499 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.166 4.326 2.746 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.414 0.972 2.761 1.00 0.00 H new ATOM 0 HE2 TYR W 19 -0.141 5.004 3.007 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.784 2.662 3.222 1.00 0.00 H new ATOM 282 N TYR W 20 1.685 -0.358 0.251 1.00 0.00 N ATOM 283 CA TYR W 20 0.699 -0.497 -0.824 1.00 0.00 C ATOM 284 C TYR W 20 -0.673 -0.055 -0.320 1.00 0.00 C ATOM 285 O TYR W 20 -1.068 -0.369 0.808 1.00 0.00 O ATOM 286 CB TYR W 20 0.563 -1.952 -1.321 1.00 0.00 C ATOM 287 CG TYR W 20 1.856 -2.633 -1.731 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.731 -3.199 -0.803 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.184 -2.725 -3.073 1.00 0.00 C ATOM 290 CE1 TYR W 20 3.889 -3.831 -1.214 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.337 -3.355 -3.487 1.00 0.00 C ATOM 292 CZ TYR W 20 4.190 -3.906 -2.555 1.00 0.00 C ATOM 293 OH TYR W 20 5.345 -4.531 -2.970 1.00 0.00 O ATOM 0 H TYR W 20 1.604 -1.055 0.992 1.00 0.00 H new ATOM 0 HA TYR W 20 1.048 0.124 -1.649 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.097 -2.543 -0.533 1.00 0.00 H new ATOM 0 HB3 TYR W 20 -0.117 -1.963 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.500 -3.142 0.250 1.00 0.00 H new ATOM 0 HD2 TYR W 20 1.523 -2.294 -3.810 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.557 -4.265 -0.484 1.00 0.00 H new ATOM 0 HE2 TYR W 20 3.572 -3.417 -4.539 1.00 0.00 H new ATOM 0 HH TYR W 20 5.403 -4.495 -3.948 1.00 0.00 H new ATOM 303 N TYR W 21 -1.438 0.610 -1.162 1.00 0.00 N ATOM 304 CA TYR W 21 -2.776 1.009 -0.772 1.00 0.00 C ATOM 305 C TYR W 21 -3.769 0.231 -1.612 1.00 0.00 C ATOM 306 O TYR W 21 -3.774 0.307 -2.841 1.00 0.00 O ATOM 307 CB TYR W 21 -2.982 2.525 -0.914 1.00 0.00 C ATOM 308 CG TYR W 21 -4.355 3.015 -0.474 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.423 3.015 -1.365 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.588 3.484 0.825 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.673 3.459 -0.985 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.839 3.931 1.204 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.874 3.917 0.298 1.00 0.00 C ATOM 314 OH TYR W 21 -8.118 4.370 0.673 1.00 0.00 O ATOM 0 H TYR W 21 -1.163 0.882 -2.106 1.00 0.00 H new ATOM 0 HA TYR W 21 -2.930 0.781 0.283 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.221 3.040 -0.328 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.826 2.805 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.271 2.661 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.779 3.496 1.540 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.490 3.447 -1.691 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -6.004 4.290 2.209 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.093 4.657 1.610 1.00 0.00 H new ATOM 324 N ASN W 22 -4.566 -0.554 -0.918 1.00 0.00 N ATOM 325 CA ASN W 22 -5.495 -1.487 -1.524 1.00 0.00 C ATOM 326 C ASN W 22 -6.759 -0.763 -1.968 1.00 0.00 C ATOM 327 O ASN W 22 -7.431 -0.107 -1.170 1.00 0.00 O ATOM 328 CB ASN W 22 -5.775 -2.602 -0.489 1.00 0.00 C ATOM 329 CG ASN W 22 -7.108 -3.333 -0.607 1.00 0.00 C ATOM 330 OD1 ASN W 22 -8.154 -2.753 -0.866 1.00 0.00 O ATOM 331 ND2 ASN W 22 -7.083 -4.624 -0.358 1.00 0.00 N ATOM 0 H ASN W 22 -4.587 -0.562 0.102 1.00 0.00 H new ATOM 0 HA ASN W 22 -5.076 -1.938 -2.424 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -4.976 -3.340 -0.560 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -5.716 -2.163 0.507 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -7.948 -5.164 -0.378 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -6.199 -5.085 -0.145 1.00 0.00 H new ATOM 338 N ASN W 23 -7.067 -0.865 -3.253 1.00 0.00 N ATOM 339 CA ASN W 23 -8.299 -0.297 -3.787 1.00 0.00 C ATOM 340 C ASN W 23 -9.344 -1.406 -3.949 1.00 0.00 C ATOM 341 O ASN W 23 -10.335 -1.265 -4.663 1.00 0.00 O ATOM 342 CB ASN W 23 -8.016 0.413 -5.120 1.00 0.00 C ATOM 343 CG ASN W 23 -9.181 1.249 -5.624 1.00 0.00 C ATOM 344 OD1 ASN W 23 -9.973 1.773 -4.842 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.281 1.395 -6.938 1.00 0.00 N ATOM 0 H ASN W 23 -6.483 -1.335 -3.945 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.695 0.446 -3.095 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -7.143 1.055 -5.002 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.763 -0.333 -5.873 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -10.034 1.958 -7.333 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -8.604 0.944 -7.554 1.00 0.00 H new ATOM 352 N ARG W 24 -9.103 -2.526 -3.265 1.00 0.00 N ATOM 353 CA ARG W 24 -10.054 -3.632 -3.224 1.00 0.00 C ATOM 354 C ARG W 24 -11.286 -3.217 -2.418 1.00 0.00 C ATOM 355 O ARG W 24 -12.299 -2.793 -2.972 1.00 0.00 O ATOM 356 CB ARG W 24 -9.430 -4.881 -2.591 1.00 0.00 C ATOM 357 CG ARG W 24 -10.342 -6.102 -2.606 1.00 0.00 C ATOM 358 CD ARG W 24 -9.835 -7.195 -1.674 1.00 0.00 C ATOM 359 NE ARG W 24 -9.901 -6.794 -0.266 1.00 0.00 N ATOM 360 CZ ARG W 24 -8.919 -6.977 0.620 1.00 0.00 C ATOM 361 NH1 ARG W 24 -7.793 -7.593 0.268 1.00 0.00 N ATOM 362 NH2 ARG W 24 -9.076 -6.558 1.867 1.00 0.00 N ATOM 0 H ARG W 24 -8.250 -2.689 -2.729 1.00 0.00 H new ATOM 0 HA ARG W 24 -10.339 -3.873 -4.248 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -8.508 -5.122 -3.120 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -9.157 -4.656 -1.560 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -11.349 -5.808 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -10.411 -6.492 -3.621 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -10.426 -8.099 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -8.805 -7.442 -1.932 1.00 0.00 H new ATOM 0 HE ARG W 24 -10.756 -6.344 0.060 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -7.674 -7.931 -0.687 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -7.049 -7.727 0.953 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -9.943 -6.099 2.145 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -8.330 -6.695 2.549 1.00 0.00 H new ATOM 376 N THR W 25 -11.181 -3.361 -1.102 1.00 0.00 N ATOM 377 CA THR W 25 -12.208 -2.915 -0.172 1.00 0.00 C ATOM 378 C THR W 25 -11.781 -1.625 0.525 1.00 0.00 C ATOM 379 O THR W 25 -12.355 -1.245 1.545 1.00 0.00 O ATOM 380 CB THR W 25 -12.487 -4.005 0.879 1.00 0.00 C ATOM 381 OG1 THR W 25 -11.249 -4.600 1.302 1.00 0.00 O ATOM 382 CG2 THR W 25 -13.414 -5.074 0.321 1.00 0.00 C ATOM 0 H THR W 25 -10.376 -3.793 -0.649 1.00 0.00 H new ATOM 0 HA THR W 25 -13.119 -2.723 -0.739 1.00 0.00 H new ATOM 0 HB THR W 25 -12.978 -3.542 1.735 1.00 0.00 H new ATOM 0 HG1 THR W 25 -11.135 -4.468 2.266 1.00 0.00 H new ATOM 0 HG21 THR W 25 -13.595 -5.832 1.083 1.00 0.00 H new ATOM 0 HG22 THR W 25 -14.361 -4.619 0.030 1.00 0.00 H new ATOM 0 HG23 THR W 25 -12.951 -5.538 -0.550 1.00 0.00 H new ATOM 390 N LEU W 26 -10.769 -0.963 -0.045 1.00 0.00 N ATOM 391 CA LEU W 26 -10.114 0.188 0.584 1.00 0.00 C ATOM 392 C LEU W 26 -9.377 -0.249 1.845 1.00 0.00 C ATOM 393 O LEU W 26 -9.606 0.259 2.946 1.00 0.00 O ATOM 394 CB LEU W 26 -11.091 1.332 0.875 1.00 0.00 C ATOM 395 CG LEU W 26 -11.630 2.037 -0.371 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.533 3.197 0.016 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.477 2.519 -1.246 1.00 0.00 C ATOM 0 H LEU W 26 -10.381 -1.210 -0.955 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.387 0.581 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -11.931 0.939 1.447 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -10.592 2.067 1.506 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.223 1.324 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -12.905 3.684 -0.885 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -13.374 2.824 0.601 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -11.968 3.915 0.610 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -10.875 3.019 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -9.859 3.217 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.872 1.666 -1.553 1.00 0.00 H new ATOM 409 N GLU W 27 -8.495 -1.210 1.653 1.00 0.00 N ATOM 410 CA GLU W 27 -7.637 -1.724 2.705 1.00 0.00 C ATOM 411 C GLU W 27 -6.251 -1.102 2.547 1.00 0.00 C ATOM 412 O GLU W 27 -5.932 -0.547 1.500 1.00 0.00 O ATOM 413 CB GLU W 27 -7.602 -3.267 2.603 1.00 0.00 C ATOM 414 CG GLU W 27 -6.282 -3.933 2.975 1.00 0.00 C ATOM 415 CD GLU W 27 -6.273 -5.415 2.655 1.00 0.00 C ATOM 416 OE1 GLU W 27 -6.915 -6.192 3.392 1.00 0.00 O ATOM 417 OE2 GLU W 27 -5.645 -5.813 1.648 1.00 0.00 O ATOM 0 H GLU W 27 -8.351 -1.663 0.750 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.012 -1.463 3.694 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.384 -3.671 3.246 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.853 -3.549 1.580 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -5.468 -3.444 2.441 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -6.094 -3.793 4.040 1.00 0.00 H new ATOM 424 N SER W 28 -5.455 -1.115 3.588 1.00 0.00 N ATOM 425 CA SER W 28 -4.116 -0.687 3.494 1.00 0.00 C ATOM 426 C SER W 28 -3.180 -1.882 3.659 1.00 0.00 C ATOM 427 O SER W 28 -3.496 -2.818 4.389 1.00 0.00 O ATOM 428 CB SER W 28 -3.930 0.318 4.593 1.00 0.00 C ATOM 429 OG SER W 28 -3.918 1.641 4.090 1.00 0.00 O ATOM 0 H SER W 28 -5.736 -1.427 4.518 1.00 0.00 H new ATOM 0 HA SER W 28 -3.888 -0.242 2.525 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.732 0.213 5.323 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.995 0.118 5.116 1.00 0.00 H new ATOM 0 HG SER W 28 -3.797 2.271 4.830 1.00 0.00 H new ATOM 435 N THR W 29 -2.029 -1.847 3.007 1.00 0.00 N ATOM 436 CA THR W 29 -1.092 -2.953 3.085 1.00 0.00 C ATOM 437 C THR W 29 0.319 -2.436 3.197 1.00 0.00 C ATOM 438 O THR W 29 0.733 -1.597 2.416 1.00 0.00 O ATOM 439 CB THR W 29 -1.196 -3.856 1.844 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.420 -3.061 0.677 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.316 -4.848 1.997 1.00 0.00 C ATOM 0 H THR W 29 -1.724 -1.069 2.422 1.00 0.00 H new ATOM 0 HA THR W 29 -1.344 -3.537 3.971 1.00 0.00 H new ATOM 0 HB THR W 29 -0.257 -4.400 1.740 1.00 0.00 H new ATOM 0 HG1 THR W 29 -1.254 -2.118 0.887 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.370 -5.476 1.107 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.132 -5.473 2.871 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.259 -4.316 2.124 1.00 0.00 H new ATOM 449 N TRP W 30 1.054 -2.926 4.176 1.00 0.00 N ATOM 450 CA TRP W 30 2.402 -2.435 4.380 1.00 0.00 C ATOM 451 C TRP W 30 3.328 -2.975 3.303 1.00 0.00 C ATOM 452 O TRP W 30 3.615 -2.272 2.341 1.00 0.00 O ATOM 453 CB TRP W 30 2.911 -2.721 5.802 1.00 0.00 C ATOM 454 CG TRP W 30 2.730 -1.523 6.689 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.769 -1.321 7.646 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.516 -0.328 6.648 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.920 -0.070 8.204 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.988 0.561 7.602 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.623 0.070 5.893 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.526 1.836 7.809 1.00 0.00 C ATOM 461 CZ3 TRP W 30 5.158 1.325 6.103 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.606 2.196 7.050 1.00 0.00 C ATOM 0 H TRP W 30 0.750 -3.648 4.829 1.00 0.00 H new ATOM 0 HA TRP W 30 2.389 -1.349 4.287 1.00 0.00 H new ATOM 0 HB2 TRP W 30 2.374 -3.572 6.220 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.965 -2.996 5.766 1.00 0.00 H new ATOM 0 HD1 TRP W 30 1.007 -2.036 7.921 1.00 0.00 H new ATOM 0 HE1 TRP W 30 1.337 0.325 8.942 1.00 0.00 H new ATOM 0 HE3 TRP W 30 5.053 -0.594 5.157 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 3.105 2.510 8.540 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 6.016 1.640 5.528 1.00 0.00 H new ATOM 0 HH2 TRP W 30 5.043 3.175 7.185 1.00 0.00 H new ATOM 473 N GLU W 31 3.763 -4.218 3.417 1.00 0.00 N ATOM 474 CA GLU W 31 4.554 -4.801 2.350 1.00 0.00 C ATOM 475 C GLU W 31 3.684 -5.692 1.478 1.00 0.00 C ATOM 476 O GLU W 31 2.454 -5.643 1.563 1.00 0.00 O ATOM 477 CB GLU W 31 5.766 -5.577 2.878 1.00 0.00 C ATOM 478 CG GLU W 31 5.453 -6.942 3.461 1.00 0.00 C ATOM 479 CD GLU W 31 6.690 -7.814 3.508 1.00 0.00 C ATOM 480 OE1 GLU W 31 7.078 -8.360 2.450 1.00 0.00 O ATOM 481 OE2 GLU W 31 7.302 -7.935 4.587 1.00 0.00 O ATOM 0 H GLU W 31 3.588 -4.828 4.215 1.00 0.00 H new ATOM 0 HA GLU W 31 4.943 -3.980 1.748 1.00 0.00 H new ATOM 0 HB2 GLU W 31 6.480 -5.702 2.064 1.00 0.00 H new ATOM 0 HB3 GLU W 31 6.257 -4.976 3.644 1.00 0.00 H new ATOM 0 HG2 GLU W 31 5.048 -6.827 4.466 1.00 0.00 H new ATOM 0 HG3 GLU W 31 4.684 -7.429 2.861 1.00 0.00 H new ATOM 488 N LYS W 32 4.347 -6.474 0.640 1.00 0.00 N ATOM 489 CA LYS W 32 3.704 -7.334 -0.350 1.00 0.00 C ATOM 490 C LYS W 32 2.442 -8.021 0.166 1.00 0.00 C ATOM 491 O LYS W 32 2.475 -8.780 1.137 1.00 0.00 O ATOM 492 CB LYS W 32 4.687 -8.390 -0.834 1.00 0.00 C ATOM 493 CG LYS W 32 5.793 -7.834 -1.711 1.00 0.00 C ATOM 494 CD LYS W 32 6.600 -8.959 -2.320 1.00 0.00 C ATOM 495 CE LYS W 32 7.570 -8.448 -3.368 1.00 0.00 C ATOM 496 NZ LYS W 32 8.254 -9.566 -4.061 1.00 0.00 N ATOM 0 H LYS W 32 5.365 -6.532 0.626 1.00 0.00 H new ATOM 0 HA LYS W 32 3.399 -6.682 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS W 32 5.133 -8.882 0.030 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.143 -9.153 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.364 -7.217 -2.501 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.444 -7.189 -1.121 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.151 -9.478 -1.536 1.00 0.00 H new ATOM 0 HD3 LYS W 32 5.926 -9.687 -2.771 1.00 0.00 H new ATOM 0 HE2 LYS W 32 7.034 -7.840 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS W 32 8.311 -7.802 -2.897 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 8.911 -9.184 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 8.784 -10.131 -3.368 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 7.547 -10.168 -4.530 1.00 0.00 H new ATOM 510 N PRO W 33 1.303 -7.725 -0.481 1.00 0.00 N ATOM 511 CA PRO W 33 0.028 -8.410 -0.236 1.00 0.00 C ATOM 512 C PRO W 33 0.149 -9.929 -0.356 1.00 0.00 C ATOM 513 O PRO W 33 1.060 -10.439 -1.004 1.00 0.00 O ATOM 514 CB PRO W 33 -0.865 -7.867 -1.351 1.00 0.00 C ATOM 515 CG PRO W 33 -0.322 -6.513 -1.618 1.00 0.00 C ATOM 516 CD PRO W 33 1.164 -6.660 -1.487 1.00 0.00 C ATOM 0 HA PRO W 33 -0.348 -8.232 0.772 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -0.822 -8.497 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -1.909 -7.824 -1.041 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.598 -6.166 -2.614 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -0.711 -5.784 -0.907 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.627 -6.936 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO W 33 1.634 -5.732 -1.161 1.00 0.00 H new ATOM 524 N GLN W 34 -0.788 -10.641 0.254 1.00 0.00 N ATOM 525 CA GLN W 34 -0.782 -12.105 0.245 1.00 0.00 C ATOM 526 C GLN W 34 -0.780 -12.658 -1.179 1.00 0.00 C ATOM 527 O GLN W 34 -0.107 -13.646 -1.471 1.00 0.00 O ATOM 528 CB GLN W 34 -1.991 -12.637 1.006 1.00 0.00 C ATOM 529 CG GLN W 34 -1.995 -12.248 2.473 1.00 0.00 C ATOM 530 CD GLN W 34 -3.175 -12.830 3.229 1.00 0.00 C ATOM 531 OE1 GLN W 34 -4.297 -13.004 2.548 1.00 0.00 O flip ATOM 532 NE2 GLN W 34 -3.083 -13.122 4.418 1.00 0.00 N flip ATOM 0 H GLN W 34 -1.569 -10.229 0.766 1.00 0.00 H new ATOM 0 HA GLN W 34 0.133 -12.437 0.736 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -2.901 -12.264 0.536 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -2.013 -13.724 0.925 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -1.069 -12.586 2.937 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -2.015 -11.161 2.557 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -2.203 -12.975 4.913 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -3.886 -13.512 4.911 1.00 0.00 H new ATOM 541 N GLU W 35 -1.545 -12.019 -2.052 1.00 0.00 N ATOM 542 CA GLU W 35 -1.583 -12.382 -3.466 1.00 0.00 C ATOM 543 C GLU W 35 -0.295 -11.946 -4.145 1.00 0.00 C ATOM 544 O GLU W 35 0.377 -12.717 -4.829 1.00 0.00 O ATOM 545 CB GLU W 35 -2.754 -11.677 -4.159 1.00 0.00 C ATOM 546 CG GLU W 35 -3.955 -11.442 -3.258 1.00 0.00 C ATOM 547 CD GLU W 35 -5.025 -10.588 -3.917 1.00 0.00 C ATOM 548 OE1 GLU W 35 -4.677 -9.670 -4.688 1.00 0.00 O ATOM 549 OE2 GLU W 35 -6.220 -10.816 -3.639 1.00 0.00 O ATOM 0 H GLU W 35 -2.154 -11.239 -1.805 1.00 0.00 H new ATOM 0 HA GLU W 35 -1.702 -13.463 -3.541 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -2.410 -10.718 -4.546 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -3.067 -12.273 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -4.386 -12.403 -2.976 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -3.625 -10.958 -2.339 1.00 0.00 H new ATOM 556 N LEU W 36 0.031 -10.690 -3.919 1.00 0.00 N ATOM 557 CA LEU W 36 1.094 -10.009 -4.606 1.00 0.00 C ATOM 558 C LEU W 36 2.430 -10.143 -3.873 1.00 0.00 C ATOM 559 O LEU W 36 2.963 -9.168 -3.340 1.00 0.00 O ATOM 560 CB LEU W 36 0.655 -8.561 -4.704 1.00 0.00 C ATOM 561 CG LEU W 36 1.587 -7.598 -5.379 1.00 0.00 C ATOM 562 CD1 LEU W 36 1.874 -8.067 -6.783 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.928 -6.238 -5.369 1.00 0.00 C ATOM 0 H LEU W 36 -0.451 -10.106 -3.235 1.00 0.00 H new ATOM 0 HA LEU W 36 1.266 -10.443 -5.591 1.00 0.00 H new ATOM 0 HB2 LEU W 36 -0.298 -8.534 -5.233 1.00 0.00 H new ATOM 0 HB3 LEU W 36 0.469 -8.197 -3.694 1.00 0.00 H new ATOM 0 HG LEU W 36 2.542 -7.540 -4.856 1.00 0.00 H new ATOM 0 HD11 LEU W 36 2.551 -7.365 -7.270 1.00 0.00 H new ATOM 0 HD12 LEU W 36 2.336 -9.053 -6.750 1.00 0.00 H new ATOM 0 HD13 LEU W 36 0.942 -8.122 -7.346 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.582 -5.513 -5.854 1.00 0.00 H new ATOM 0 HD22 LEU W 36 -0.019 -6.289 -5.906 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.745 -5.930 -4.340 1.00 0.00 H new ATOM 622 N PRO P 103 0.506 12.735 -5.484 1.00 0.00 N ATOM 623 CA PRO P 103 -0.528 12.702 -4.454 1.00 0.00 C ATOM 624 C PRO P 103 0.053 12.296 -3.107 1.00 0.00 C ATOM 625 O PRO P 103 1.033 11.546 -3.053 1.00 0.00 O ATOM 626 CB PRO P 103 -1.493 11.636 -4.965 1.00 0.00 C ATOM 627 CG PRO P 103 -0.652 10.714 -5.784 1.00 0.00 C ATOM 628 CD PRO P 103 0.449 11.558 -6.372 1.00 0.00 C ATOM 0 HA PRO P 103 -0.999 13.672 -4.294 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -1.970 11.107 -4.140 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -2.290 12.079 -5.562 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -0.242 9.913 -5.170 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -1.243 10.243 -6.570 1.00 0.00 H new ATOM 0 HD2 PRO P 103 1.398 11.023 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO P 103 0.228 11.844 -7.400 1.00 0.00 H new ATOM 636 N LEU P 104 -0.520 12.791 -2.023 1.00 0.00 N ATOM 637 CA LEU P 104 -0.040 12.404 -0.710 1.00 0.00 C ATOM 638 C LEU P 104 -0.560 11.023 -0.352 1.00 0.00 C ATOM 639 O LEU P 104 -1.672 10.644 -0.727 1.00 0.00 O ATOM 640 CB LEU P 104 -0.463 13.417 0.360 1.00 0.00 C ATOM 641 CG LEU P 104 0.364 14.713 0.427 1.00 0.00 C ATOM 642 CD1 LEU P 104 1.836 14.396 0.644 1.00 0.00 C ATOM 643 CD2 LEU P 104 0.168 15.561 -0.826 1.00 0.00 C ATOM 0 H LEU P 104 -1.301 13.447 -2.025 1.00 0.00 H new ATOM 0 HA LEU P 104 1.049 12.383 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -1.506 13.683 0.188 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.416 12.929 1.333 1.00 0.00 H new ATOM 0 HG LEU P 104 0.009 15.295 1.277 1.00 0.00 H new ATOM 0 HD11 LEU P 104 2.405 15.324 0.689 1.00 0.00 H new ATOM 0 HD12 LEU P 104 1.957 13.851 1.580 1.00 0.00 H new ATOM 0 HD13 LEU P 104 2.202 13.785 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU P 104 0.765 16.469 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU P 104 0.483 14.994 -1.702 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -0.885 15.826 -0.925 1.00 0.00 H new ATOM 655 N ILE P 105 0.256 10.274 0.365 1.00 0.00 N ATOM 656 CA ILE P 105 -0.097 8.928 0.768 1.00 0.00 C ATOM 657 C ILE P 105 -0.996 8.948 2.004 1.00 0.00 C ATOM 658 O ILE P 105 -0.893 9.849 2.836 1.00 0.00 O ATOM 659 CB ILE P 105 1.174 8.041 1.001 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.201 8.287 -0.109 1.00 0.00 C ATOM 661 CG2 ILE P 105 0.808 6.574 1.014 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.088 9.492 0.098 1.00 0.00 C ATOM 0 H ILE P 105 1.176 10.580 0.682 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.658 8.475 -0.049 1.00 0.00 H new ATOM 0 HB ILE P 105 1.601 8.313 1.966 1.00 0.00 H new ATOM 0 HG12 ILE P 105 2.831 7.403 -0.203 1.00 0.00 H new ATOM 0 HG13 ILE P 105 1.671 8.403 -1.054 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.705 5.977 1.177 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.095 6.384 1.816 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.360 6.302 0.058 1.00 0.00 H new ATOM 0 HD11 ILE P 105 3.780 9.582 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.473 10.390 0.159 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.651 9.374 1.024 1.00 0.00 H new ATOM 674 N PRO P 106 -1.893 7.964 2.126 1.00 0.00 N ATOM 675 CA PRO P 106 -2.572 7.672 3.386 1.00 0.00 C ATOM 676 C PRO P 106 -1.579 6.981 4.298 1.00 0.00 C ATOM 677 O PRO P 106 -0.648 6.374 3.799 1.00 0.00 O ATOM 678 CB PRO P 106 -3.674 6.668 2.989 1.00 0.00 C ATOM 679 CG PRO P 106 -3.734 6.702 1.500 1.00 0.00 C ATOM 680 CD PRO P 106 -2.364 7.093 1.038 1.00 0.00 C ATOM 0 HA PRO P 106 -2.967 8.554 3.890 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.439 5.666 3.348 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.633 6.946 3.426 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -4.018 5.729 1.099 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -4.480 7.418 1.156 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.718 6.225 0.906 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.393 7.617 0.083 1.00 0.00 H new ATOM 688 N PRO P 107 -1.657 7.104 5.622 1.00 0.00 N ATOM 689 CA PRO P 107 -0.770 6.299 6.447 1.00 0.00 C ATOM 690 C PRO P 107 -1.296 4.872 6.530 1.00 0.00 C ATOM 691 O PRO P 107 -2.510 4.656 6.587 1.00 0.00 O ATOM 692 CB PRO P 107 -0.847 6.997 7.808 1.00 0.00 C ATOM 693 CG PRO P 107 -2.196 7.645 7.829 1.00 0.00 C ATOM 694 CD PRO P 107 -2.529 7.996 6.400 1.00 0.00 C ATOM 0 HA PRO P 107 0.249 6.226 6.066 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -0.738 6.284 8.625 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.052 7.734 7.920 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -2.943 6.970 8.246 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -2.187 8.537 8.455 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.582 7.823 6.178 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -2.326 9.045 6.185 1.00 0.00 H new ATOM 702 N PRO P 108 -0.406 3.873 6.540 1.00 0.00 N ATOM 703 CA PRO P 108 -0.796 2.492 6.743 1.00 0.00 C ATOM 704 C PRO P 108 -0.984 2.191 8.229 1.00 0.00 C ATOM 705 O PRO P 108 -0.343 2.816 9.079 1.00 0.00 O ATOM 706 CB PRO P 108 0.356 1.682 6.126 1.00 0.00 C ATOM 707 CG PRO P 108 1.362 2.682 5.668 1.00 0.00 C ATOM 708 CD PRO P 108 1.046 3.976 6.333 1.00 0.00 C ATOM 0 HA PRO P 108 -1.753 2.247 6.282 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.789 1.000 6.858 1.00 0.00 H new ATOM 0 HB3 PRO P 108 0.003 1.074 5.293 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.370 2.356 5.924 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.328 2.790 4.584 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.584 4.092 7.274 1.00 0.00 H new ATOM 0 HD3 PRO P 108 1.309 4.830 5.708 1.00 0.00 H new ATOM 716 N PRO P 109 -1.874 1.253 8.564 1.00 0.00 N ATOM 717 CA PRO P 109 -2.124 0.857 9.953 1.00 0.00 C ATOM 718 C PRO P 109 -1.028 -0.063 10.499 1.00 0.00 C ATOM 719 O PRO P 109 0.164 0.306 10.411 1.00 0.00 O ATOM 720 CB PRO P 109 -3.452 0.104 9.849 1.00 0.00 C ATOM 721 CG PRO P 109 -3.440 -0.478 8.477 1.00 0.00 C ATOM 722 CD PRO P 109 -2.713 0.511 7.616 1.00 0.00 C ATOM 723 OXT PRO P 109 -1.365 -1.138 11.033 1.00 0.00 O ATOM 0 HA PRO P 109 -2.143 1.708 10.634 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.529 -0.673 10.610 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.301 0.773 9.990 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -2.939 -1.446 8.468 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.454 -0.641 8.113 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.112 0.013 6.855 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.405 1.171 7.093 1.00 0.00 H new