USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=14 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 31:sc= 0.546 USER MOD Set 1.2: W 28 SER OG : rot -22:sc= 1.08 USER MOD Single : W 6 SER OG : rot 110:sc= -1.4 USER MOD Single : W 9 THR OG1 : rot 180:sc= -0.379 USER MOD Single : W 11 TYR OH : rot -110:sc= -1.25 USER MOD Single : W 12 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0143) USER MOD Single : W 13 THR OG1 : rot 131:sc= 1.21 USER MOD Single : W 17 LYS NZ :NH3+ -164:sc= -0.0748 (180deg=-0.351) 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= -0.143 USER MOD Single : W 22 ASN : amide:sc= -8.09! C(o=-8.1!,f=-21!) USER MOD Single : W 23 ASN : amide:sc= 0.588 K(o=0.59,f=-0.33) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.00228 USER MOD Single : W 29 THR OG1 : rot 15:sc= -1.52! USER MOD Single : W 32 LYS NZ :NH3+ 135:sc= 0.898 (180deg=0.47) USER MOD Single : W 34 GLN : amide:sc= 0.107 K(o=0.11,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 44 N VAL W 5 -5.393 -10.711 -8.524 1.00 0.00 N ATOM 45 CA VAL W 5 -4.541 -9.682 -7.951 1.00 0.00 C ATOM 46 C VAL W 5 -5.308 -8.372 -7.871 1.00 0.00 C ATOM 47 O VAL W 5 -5.867 -7.902 -8.864 1.00 0.00 O ATOM 48 CB VAL W 5 -3.260 -9.471 -8.787 1.00 0.00 C ATOM 49 CG1 VAL W 5 -2.321 -8.461 -8.137 1.00 0.00 C ATOM 50 CG2 VAL W 5 -2.548 -10.793 -9.024 1.00 0.00 C ATOM 0 HA VAL W 5 -4.246 -10.010 -6.954 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.563 -9.063 -9.751 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -1.432 -8.340 -8.756 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -2.829 -7.501 -8.041 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -2.030 -8.818 -7.149 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -1.648 -10.621 -9.615 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -2.274 -11.235 -8.066 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.210 -11.472 -9.561 1.00 0.00 H new ATOM 60 N SER W 6 -5.346 -7.809 -6.682 1.00 0.00 N ATOM 61 CA SER W 6 -6.028 -6.551 -6.449 1.00 0.00 C ATOM 62 C SER W 6 -5.164 -5.398 -6.888 1.00 0.00 C ATOM 63 O SER W 6 -4.021 -5.592 -7.304 1.00 0.00 O ATOM 64 CB SER W 6 -6.402 -6.425 -4.984 1.00 0.00 C ATOM 65 OG SER W 6 -7.082 -7.589 -4.541 1.00 0.00 O ATOM 0 H SER W 6 -4.907 -8.207 -5.852 1.00 0.00 H new ATOM 0 HA SER W 6 -6.944 -6.529 -7.039 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.504 -6.272 -4.386 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.035 -5.550 -4.839 1.00 0.00 H new ATOM 0 HG SER W 6 -6.506 -8.091 -3.927 1.00 0.00 H new ATOM 71 N GLU W 7 -5.703 -4.199 -6.808 1.00 0.00 N ATOM 72 CA GLU W 7 -4.923 -3.040 -7.132 1.00 0.00 C ATOM 73 C GLU W 7 -3.979 -2.794 -5.984 1.00 0.00 C ATOM 74 O GLU W 7 -4.385 -2.392 -4.892 1.00 0.00 O ATOM 75 CB GLU W 7 -5.797 -1.808 -7.390 1.00 0.00 C ATOM 76 CG GLU W 7 -6.715 -1.940 -8.598 1.00 0.00 C ATOM 77 CD GLU W 7 -7.995 -2.697 -8.295 1.00 0.00 C ATOM 78 OE1 GLU W 7 -7.966 -3.942 -8.266 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.038 -2.038 -8.090 1.00 0.00 O ATOM 0 H GLU W 7 -6.665 -4.010 -6.525 1.00 0.00 H new ATOM 0 HA GLU W 7 -4.373 -3.219 -8.056 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.404 -1.614 -6.505 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -5.152 -0.941 -7.530 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -6.967 -0.945 -8.965 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -6.180 -2.450 -9.399 1.00 0.00 H new ATOM 86 N TRP W 8 -2.720 -3.058 -6.253 1.00 0.00 N ATOM 87 CA TRP W 8 -1.677 -2.935 -5.258 1.00 0.00 C ATOM 88 C TRP W 8 -0.727 -1.838 -5.704 1.00 0.00 C ATOM 89 O TRP W 8 0.094 -2.051 -6.601 1.00 0.00 O ATOM 90 CB TRP W 8 -0.837 -4.231 -5.147 1.00 0.00 C ATOM 91 CG TRP W 8 -1.585 -5.505 -4.864 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.386 -6.725 -5.443 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.634 -5.682 -3.939 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.231 -7.657 -4.893 1.00 0.00 N ATOM 95 CE2 TRP W 8 -3.026 -7.032 -3.976 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.271 -4.823 -3.088 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -4.044 -7.530 -3.166 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.279 -5.299 -2.306 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.671 -6.636 -2.338 1.00 0.00 C ATOM 0 H TRP W 8 -2.390 -3.364 -7.168 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.149 -2.725 -4.298 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -0.288 -4.360 -6.080 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.098 -4.090 -4.359 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -0.667 -6.928 -6.222 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.260 -8.649 -5.130 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -2.980 -3.784 -3.037 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.326 -8.572 -3.189 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.790 -4.619 -1.640 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.478 -6.971 -1.703 1.00 0.00 H new ATOM 110 N THR W 9 -0.855 -0.662 -5.117 1.00 0.00 N ATOM 111 CA THR W 9 0.012 0.437 -5.493 1.00 0.00 C ATOM 112 C THR W 9 1.179 0.562 -4.569 1.00 0.00 C ATOM 113 O THR W 9 1.162 0.103 -3.432 1.00 0.00 O ATOM 114 CB THR W 9 -0.705 1.803 -5.572 1.00 0.00 C ATOM 115 OG1 THR W 9 0.151 2.886 -5.163 1.00 0.00 O ATOM 116 CG2 THR W 9 -1.981 1.822 -4.740 1.00 0.00 C ATOM 0 H THR W 9 -1.538 -0.446 -4.391 1.00 0.00 H new ATOM 0 HA THR W 9 0.353 0.182 -6.496 1.00 0.00 H new ATOM 0 HB THR W 9 -0.968 1.945 -6.620 1.00 0.00 H new ATOM 0 HG1 THR W 9 -0.338 3.733 -5.229 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.455 2.800 -4.823 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.665 1.056 -5.105 1.00 0.00 H new ATOM 0 HG23 THR W 9 -1.738 1.624 -3.696 1.00 0.00 H new ATOM 124 N GLU W 10 2.169 1.230 -5.079 1.00 0.00 N ATOM 125 CA GLU W 10 3.396 1.452 -4.352 1.00 0.00 C ATOM 126 C GLU W 10 3.374 2.856 -3.776 1.00 0.00 C ATOM 127 O GLU W 10 3.703 3.831 -4.452 1.00 0.00 O ATOM 128 CB GLU W 10 4.632 1.266 -5.248 1.00 0.00 C ATOM 129 CG GLU W 10 4.475 0.217 -6.346 1.00 0.00 C ATOM 130 CD GLU W 10 3.922 0.799 -7.635 1.00 0.00 C ATOM 131 OE1 GLU W 10 2.718 1.136 -7.678 1.00 0.00 O ATOM 132 OE2 GLU W 10 4.689 0.925 -8.614 1.00 0.00 O ATOM 0 H GLU W 10 2.155 1.640 -6.013 1.00 0.00 H new ATOM 0 HA GLU W 10 3.465 0.715 -3.551 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.875 2.222 -5.711 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.480 0.991 -4.621 1.00 0.00 H new ATOM 0 HG2 GLU W 10 5.443 -0.243 -6.545 1.00 0.00 H new ATOM 0 HG3 GLU W 10 3.812 -0.574 -5.995 1.00 0.00 H new ATOM 139 N TYR W 11 2.966 2.951 -2.532 1.00 0.00 N ATOM 140 CA TYR W 11 2.787 4.232 -1.883 1.00 0.00 C ATOM 141 C TYR W 11 3.640 4.288 -0.626 1.00 0.00 C ATOM 142 O TYR W 11 3.236 3.833 0.439 1.00 0.00 O ATOM 143 CB TYR W 11 1.309 4.440 -1.538 1.00 0.00 C ATOM 144 CG TYR W 11 0.695 5.678 -2.149 1.00 0.00 C ATOM 145 CD1 TYR W 11 1.393 6.878 -2.185 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.583 5.648 -2.681 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.828 8.014 -2.730 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.154 6.779 -3.226 1.00 0.00 C ATOM 149 CZ TYR W 11 -0.446 7.957 -3.246 1.00 0.00 C ATOM 150 OH TYR W 11 -1.011 9.080 -3.790 1.00 0.00 O ATOM 0 H TYR W 11 2.749 2.147 -1.942 1.00 0.00 H new ATOM 0 HA TYR W 11 3.100 5.029 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR W 11 0.745 3.568 -1.869 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.205 4.494 -0.454 1.00 0.00 H new ATOM 0 HD1 TYR W 11 2.393 6.923 -1.780 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.142 4.724 -2.669 1.00 0.00 H new ATOM 0 HE1 TYR W 11 1.382 8.941 -2.751 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.153 6.739 -3.635 1.00 0.00 H new ATOM 0 HH TYR W 11 -1.733 9.397 -3.209 1.00 0.00 H new ATOM 160 N LYS W 12 4.840 4.820 -0.760 1.00 0.00 N ATOM 161 CA LYS W 12 5.789 4.817 0.341 1.00 0.00 C ATOM 162 C LYS W 12 5.626 6.061 1.197 1.00 0.00 C ATOM 163 O LYS W 12 5.658 7.184 0.694 1.00 0.00 O ATOM 164 CB LYS W 12 7.229 4.711 -0.180 1.00 0.00 C ATOM 165 CG LYS W 12 7.339 4.662 -1.699 1.00 0.00 C ATOM 166 CD LYS W 12 8.787 4.537 -2.144 1.00 0.00 C ATOM 167 CE LYS W 12 8.913 4.404 -3.656 1.00 0.00 C ATOM 168 NZ LYS W 12 8.472 5.627 -4.378 1.00 0.00 N ATOM 0 H LYS W 12 5.181 5.258 -1.615 1.00 0.00 H new ATOM 0 HA LYS W 12 5.582 3.944 0.960 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.801 5.563 0.188 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.689 3.815 0.236 1.00 0.00 H new ATOM 0 HG2 LYS W 12 6.765 3.817 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.901 5.564 -2.127 1.00 0.00 H new ATOM 0 HD2 LYS W 12 9.345 5.412 -1.810 1.00 0.00 H new ATOM 0 HD3 LYS W 12 9.239 3.668 -1.665 1.00 0.00 H new ATOM 0 HE2 LYS W 12 9.950 4.190 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS W 12 8.319 3.554 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 8.642 5.509 -5.397 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 7.457 5.781 -4.212 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 9.008 6.448 -4.031 1.00 0.00 H new ATOM 182 N THR W 13 5.465 5.849 2.496 1.00 0.00 N ATOM 183 CA THR W 13 5.231 6.939 3.431 1.00 0.00 C ATOM 184 C THR W 13 6.548 7.577 3.877 1.00 0.00 C ATOM 185 O THR W 13 7.624 7.205 3.400 1.00 0.00 O ATOM 186 CB THR W 13 4.447 6.440 4.662 1.00 0.00 C ATOM 187 OG1 THR W 13 5.132 5.332 5.259 1.00 0.00 O ATOM 188 CG2 THR W 13 3.043 6.020 4.277 1.00 0.00 C ATOM 0 H THR W 13 5.493 4.925 2.928 1.00 0.00 H new ATOM 0 HA THR W 13 4.639 7.695 2.915 1.00 0.00 H new ATOM 0 HB THR W 13 4.380 7.259 5.378 1.00 0.00 H new ATOM 0 HG1 THR W 13 5.209 5.477 6.225 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.511 5.672 5.163 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.514 6.870 3.847 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.092 5.215 3.544 1.00 0.00 H new ATOM 196 N ALA W 14 6.471 8.519 4.815 1.00 0.00 N ATOM 197 CA ALA W 14 7.655 9.238 5.275 1.00 0.00 C ATOM 198 C ALA W 14 8.518 8.346 6.163 1.00 0.00 C ATOM 199 O ALA W 14 9.582 8.753 6.640 1.00 0.00 O ATOM 200 CB ALA W 14 7.258 10.509 6.013 1.00 0.00 C ATOM 0 H ALA W 14 5.603 8.801 5.270 1.00 0.00 H new ATOM 0 HA ALA W 14 8.244 9.519 4.402 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.155 11.030 6.348 1.00 0.00 H new ATOM 0 HB2 ALA W 14 6.690 11.156 5.344 1.00 0.00 H new ATOM 0 HB3 ALA W 14 6.644 10.252 6.876 1.00 0.00 H new ATOM 206 N ASP W 15 8.049 7.124 6.377 1.00 0.00 N ATOM 207 CA ASP W 15 8.791 6.132 7.141 1.00 0.00 C ATOM 208 C ASP W 15 9.890 5.529 6.277 1.00 0.00 C ATOM 209 O ASP W 15 10.813 4.888 6.776 1.00 0.00 O ATOM 210 CB ASP W 15 7.854 5.022 7.634 1.00 0.00 C ATOM 211 CG ASP W 15 6.691 5.561 8.439 1.00 0.00 C ATOM 212 OD1 ASP W 15 5.644 5.885 7.831 1.00 0.00 O ATOM 213 OD2 ASP W 15 6.816 5.676 9.676 1.00 0.00 O ATOM 0 H ASP W 15 7.149 6.794 6.028 1.00 0.00 H new ATOM 0 HA ASP W 15 9.238 6.623 8.005 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.472 4.466 6.778 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.419 4.318 8.245 1.00 0.00 H new ATOM 218 N GLY W 16 9.772 5.743 4.970 1.00 0.00 N ATOM 219 CA GLY W 16 10.739 5.217 4.032 1.00 0.00 C ATOM 220 C GLY W 16 10.507 3.749 3.742 1.00 0.00 C ATOM 221 O GLY W 16 11.424 3.036 3.338 1.00 0.00 O ATOM 0 H GLY W 16 9.015 6.277 4.544 1.00 0.00 H new ATOM 0 HA2 GLY W 16 10.687 5.783 3.102 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.744 5.353 4.432 1.00 0.00 H new ATOM 225 N LYS W 17 9.280 3.296 3.953 1.00 0.00 N ATOM 226 CA LYS W 17 8.938 1.900 3.743 1.00 0.00 C ATOM 227 C LYS W 17 7.927 1.773 2.610 1.00 0.00 C ATOM 228 O LYS W 17 7.137 2.691 2.363 1.00 0.00 O ATOM 229 CB LYS W 17 8.388 1.281 5.034 1.00 0.00 C ATOM 230 CG LYS W 17 8.198 -0.225 4.957 1.00 0.00 C ATOM 231 CD LYS W 17 7.881 -0.819 6.320 1.00 0.00 C ATOM 232 CE LYS W 17 9.069 -0.722 7.269 1.00 0.00 C ATOM 233 NZ LYS W 17 10.255 -1.462 6.760 1.00 0.00 N ATOM 0 H LYS W 17 8.504 3.877 4.270 1.00 0.00 H new ATOM 0 HA LYS W 17 9.841 1.356 3.464 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.067 1.511 5.855 1.00 0.00 H new ATOM 0 HB3 LYS W 17 7.432 1.747 5.271 1.00 0.00 H new ATOM 0 HG2 LYS W 17 7.390 -0.455 4.262 1.00 0.00 H new ATOM 0 HG3 LYS W 17 9.102 -0.687 4.559 1.00 0.00 H new ATOM 0 HD2 LYS W 17 7.026 -0.299 6.753 1.00 0.00 H new ATOM 0 HD3 LYS W 17 7.593 -1.864 6.203 1.00 0.00 H new ATOM 0 HE2 LYS W 17 9.331 0.326 7.414 1.00 0.00 H new ATOM 0 HE3 LYS W 17 8.786 -1.118 8.244 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 10.935 -1.602 7.534 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 9.955 -2.387 6.391 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 10.705 -0.915 5.998 1.00 0.00 H new ATOM 247 N THR W 18 7.956 0.632 1.936 1.00 0.00 N ATOM 248 CA THR W 18 7.121 0.398 0.770 1.00 0.00 C ATOM 249 C THR W 18 5.740 -0.098 1.187 1.00 0.00 C ATOM 250 O THR W 18 5.553 -1.284 1.448 1.00 0.00 O ATOM 251 CB THR W 18 7.773 -0.647 -0.156 1.00 0.00 C ATOM 252 OG1 THR W 18 9.190 -0.416 -0.219 1.00 0.00 O ATOM 253 CG2 THR W 18 7.190 -0.583 -1.561 1.00 0.00 C ATOM 0 H THR W 18 8.557 -0.154 2.182 1.00 0.00 H new ATOM 0 HA THR W 18 7.017 1.343 0.237 1.00 0.00 H new ATOM 0 HB THR W 18 7.571 -1.636 0.255 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.604 -1.082 -0.807 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.671 -1.333 -2.189 1.00 0.00 H new ATOM 0 HG22 THR W 18 6.118 -0.778 -1.519 1.00 0.00 H new ATOM 0 HG23 THR W 18 7.362 0.408 -1.982 1.00 0.00 H new ATOM 261 N TYR W 19 4.794 0.827 1.256 1.00 0.00 N ATOM 262 CA TYR W 19 3.432 0.536 1.679 1.00 0.00 C ATOM 263 C TYR W 19 2.516 0.461 0.453 1.00 0.00 C ATOM 264 O TYR W 19 2.638 1.259 -0.476 1.00 0.00 O ATOM 265 CB TYR W 19 3.014 1.616 2.718 1.00 0.00 C ATOM 266 CG TYR W 19 1.559 2.070 2.754 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.485 1.181 2.702 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.257 3.428 2.868 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.819 1.631 2.751 1.00 0.00 C ATOM 270 CE2 TYR W 19 -0.029 3.858 2.911 1.00 0.00 C ATOM 271 CZ TYR W 19 -1.069 2.972 2.854 1.00 0.00 C ATOM 272 OH TYR W 19 -2.363 3.436 2.888 1.00 0.00 O ATOM 0 H TYR W 19 4.951 1.807 1.019 1.00 0.00 H new ATOM 0 HA TYR W 19 3.352 -0.436 2.166 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.267 1.238 3.708 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.632 2.497 2.546 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.677 0.121 2.622 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.060 4.148 2.923 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.638 0.928 2.708 1.00 0.00 H new ATOM 0 HE2 TYR W 19 -0.234 4.915 2.991 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.940 2.767 3.312 1.00 0.00 H new ATOM 282 N TYR W 20 1.632 -0.531 0.429 1.00 0.00 N ATOM 283 CA TYR W 20 0.715 -0.705 -0.690 1.00 0.00 C ATOM 284 C TYR W 20 -0.691 -0.286 -0.273 1.00 0.00 C ATOM 285 O TYR W 20 -1.129 -0.570 0.841 1.00 0.00 O ATOM 286 CB TYR W 20 0.655 -2.170 -1.163 1.00 0.00 C ATOM 287 CG TYR W 20 2.001 -2.815 -1.460 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.568 -2.698 -2.723 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.703 -3.548 -0.497 1.00 0.00 C ATOM 290 CE1 TYR W 20 3.780 -3.287 -3.025 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.913 -4.133 -0.798 1.00 0.00 C ATOM 292 CZ TYR W 20 4.449 -3.999 -2.059 1.00 0.00 C ATOM 293 OH TYR W 20 5.663 -4.584 -2.354 1.00 0.00 O ATOM 0 H TYR W 20 1.532 -1.225 1.170 1.00 0.00 H new ATOM 0 HA TYR W 20 1.084 -0.085 -1.507 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.149 -2.760 -0.399 1.00 0.00 H new ATOM 0 HB3 TYR W 20 0.041 -2.219 -2.062 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.050 -2.134 -3.485 1.00 0.00 H new ATOM 0 HD2 TYR W 20 2.291 -3.657 0.495 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.200 -3.188 -4.015 1.00 0.00 H new ATOM 0 HE2 TYR W 20 4.442 -4.697 -0.044 1.00 0.00 H new ATOM 0 HH TYR W 20 6.003 -5.049 -1.561 1.00 0.00 H new ATOM 303 N TYR W 21 -1.429 0.324 -1.175 1.00 0.00 N ATOM 304 CA TYR W 21 -2.782 0.739 -0.861 1.00 0.00 C ATOM 305 C TYR W 21 -3.742 -0.095 -1.687 1.00 0.00 C ATOM 306 O TYR W 21 -3.824 0.033 -2.907 1.00 0.00 O ATOM 307 CB TYR W 21 -2.977 2.238 -1.118 1.00 0.00 C ATOM 308 CG TYR W 21 -4.343 2.782 -0.712 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.397 2.797 -1.621 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.579 3.308 0.566 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.634 3.309 -1.279 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.816 3.826 0.906 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.837 3.823 -0.018 1.00 0.00 C ATOM 314 OH TYR W 21 -8.063 4.350 0.316 1.00 0.00 O ATOM 0 H TYR W 21 -1.121 0.543 -2.122 1.00 0.00 H new ATOM 0 HA TYR W 21 -2.979 0.578 0.199 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.207 2.789 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.824 2.434 -2.179 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.245 2.400 -2.614 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.783 3.309 1.296 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.439 3.306 -1.999 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -5.980 4.232 1.893 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.041 4.669 1.242 1.00 0.00 H new ATOM 324 N ASN W 22 -4.417 -0.984 -0.985 1.00 0.00 N ATOM 325 CA ASN W 22 -5.290 -1.979 -1.577 1.00 0.00 C ATOM 326 C ASN W 22 -6.582 -1.323 -2.068 1.00 0.00 C ATOM 327 O ASN W 22 -7.344 -0.758 -1.284 1.00 0.00 O ATOM 328 CB ASN W 22 -5.562 -3.053 -0.492 1.00 0.00 C ATOM 329 CG ASN W 22 -6.732 -4.006 -0.760 1.00 0.00 C ATOM 330 OD1 ASN W 22 -7.742 -3.645 -1.341 1.00 0.00 O ATOM 331 ND2 ASN W 22 -6.614 -5.239 -0.290 1.00 0.00 N ATOM 0 H ASN W 22 -4.373 -1.036 0.033 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.828 -2.446 -2.447 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -4.658 -3.648 -0.365 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -5.744 -2.545 0.455 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -7.376 -5.906 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -5.761 -5.521 0.193 1.00 0.00 H new ATOM 338 N ASN W 23 -6.822 -1.390 -3.368 1.00 0.00 N ATOM 339 CA ASN W 23 -8.037 -0.818 -3.938 1.00 0.00 C ATOM 340 C ASN W 23 -9.071 -1.920 -4.203 1.00 0.00 C ATOM 341 O ASN W 23 -10.069 -1.704 -4.881 1.00 0.00 O ATOM 342 CB ASN W 23 -7.703 -0.039 -5.222 1.00 0.00 C ATOM 343 CG ASN W 23 -8.863 0.787 -5.756 1.00 0.00 C ATOM 344 OD1 ASN W 23 -9.096 1.917 -5.318 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.570 0.250 -6.737 1.00 0.00 N ATOM 0 H ASN W 23 -6.199 -1.830 -4.045 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.472 -0.119 -3.224 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.858 0.621 -5.026 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.386 -0.743 -5.991 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -10.338 0.773 -7.158 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -9.347 -0.687 -7.072 1.00 0.00 H new ATOM 352 N ARG W 24 -8.841 -3.101 -3.630 1.00 0.00 N ATOM 353 CA ARG W 24 -9.767 -4.223 -3.778 1.00 0.00 C ATOM 354 C ARG W 24 -11.098 -3.903 -3.092 1.00 0.00 C ATOM 355 O ARG W 24 -12.068 -3.510 -3.735 1.00 0.00 O ATOM 356 CB ARG W 24 -9.188 -5.515 -3.184 1.00 0.00 C ATOM 357 CG ARG W 24 -10.120 -6.717 -3.309 1.00 0.00 C ATOM 358 CD ARG W 24 -9.546 -7.953 -2.638 1.00 0.00 C ATOM 359 NE ARG W 24 -10.500 -9.063 -2.637 1.00 0.00 N ATOM 360 CZ ARG W 24 -10.149 -10.347 -2.710 1.00 0.00 C ATOM 361 NH1 ARG W 24 -8.873 -10.684 -2.865 1.00 0.00 N ATOM 362 NH2 ARG W 24 -11.078 -11.293 -2.648 1.00 0.00 N ATOM 0 H ARG W 24 -8.021 -3.305 -3.059 1.00 0.00 H new ATOM 0 HA ARG W 24 -9.928 -4.377 -4.845 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -8.246 -5.743 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -8.960 -5.350 -2.131 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -11.084 -6.476 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -10.301 -6.928 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -8.635 -8.257 -3.154 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -9.266 -7.713 -1.612 1.00 0.00 H new ATOM 0 HE ARG W 24 -11.494 -8.841 -2.577 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -8.158 -9.959 -2.929 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -8.608 -11.668 -2.920 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -12.060 -11.037 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -10.810 -12.276 -2.704 1.00 0.00 H new ATOM 376 N THR W 25 -11.127 -4.093 -1.777 1.00 0.00 N ATOM 377 CA THR W 25 -12.285 -3.752 -0.959 1.00 0.00 C ATOM 378 C THR W 25 -12.033 -2.452 -0.206 1.00 0.00 C ATOM 379 O THR W 25 -12.740 -2.133 0.749 1.00 0.00 O ATOM 380 CB THR W 25 -12.588 -4.872 0.051 1.00 0.00 C ATOM 381 OG1 THR W 25 -11.382 -5.258 0.726 1.00 0.00 O ATOM 382 CG2 THR W 25 -13.203 -6.080 -0.644 1.00 0.00 C ATOM 0 H THR W 25 -10.349 -4.488 -1.249 1.00 0.00 H new ATOM 0 HA THR W 25 -13.142 -3.630 -1.622 1.00 0.00 H new ATOM 0 HB THR W 25 -13.306 -4.494 0.779 1.00 0.00 H new ATOM 0 HG1 THR W 25 -11.581 -5.970 1.369 1.00 0.00 H new ATOM 0 HG21 THR W 25 -13.408 -6.858 0.092 1.00 0.00 H new ATOM 0 HG22 THR W 25 -14.133 -5.786 -1.130 1.00 0.00 H new ATOM 0 HG23 THR W 25 -12.508 -6.462 -1.392 1.00 0.00 H new ATOM 390 N LEU W 26 -11.018 -1.718 -0.662 1.00 0.00 N ATOM 391 CA LEU W 26 -10.517 -0.526 0.021 1.00 0.00 C ATOM 392 C LEU W 26 -9.830 -0.941 1.319 1.00 0.00 C ATOM 393 O LEU W 26 -10.454 -1.056 2.377 1.00 0.00 O ATOM 394 CB LEU W 26 -11.637 0.497 0.279 1.00 0.00 C ATOM 395 CG LEU W 26 -11.190 1.963 0.387 1.00 0.00 C ATOM 396 CD1 LEU W 26 -10.398 2.205 1.661 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.367 2.359 -0.833 1.00 0.00 C ATOM 0 H LEU W 26 -10.516 -1.936 -1.523 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.791 -0.032 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -12.368 0.418 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -12.148 0.223 1.202 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.085 2.584 0.425 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -10.096 3.251 1.708 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -11.018 1.967 2.525 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -9.511 1.571 1.664 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -10.058 3.400 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -9.484 1.723 -0.898 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -10.969 2.237 -1.733 1.00 0.00 H new ATOM 409 N GLU W 27 -8.539 -1.194 1.207 1.00 0.00 N ATOM 410 CA GLU W 27 -7.730 -1.677 2.309 1.00 0.00 C ATOM 411 C GLU W 27 -6.345 -1.032 2.230 1.00 0.00 C ATOM 412 O GLU W 27 -5.985 -0.439 1.217 1.00 0.00 O ATOM 413 CB GLU W 27 -7.613 -3.217 2.229 1.00 0.00 C ATOM 414 CG GLU W 27 -6.755 -3.858 3.315 1.00 0.00 C ATOM 415 CD GLU W 27 -7.239 -3.564 4.724 1.00 0.00 C ATOM 416 OE1 GLU W 27 -7.025 -2.434 5.205 1.00 0.00 O ATOM 417 OE2 GLU W 27 -7.803 -4.476 5.369 1.00 0.00 O ATOM 0 H GLU W 27 -8.018 -1.068 0.339 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.195 -1.412 3.258 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.614 -3.645 2.279 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.200 -3.484 1.256 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -6.738 -4.937 3.163 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -5.729 -3.505 3.211 1.00 0.00 H new ATOM 424 N SER W 28 -5.593 -1.106 3.303 1.00 0.00 N ATOM 425 CA SER W 28 -4.190 -0.754 3.271 1.00 0.00 C ATOM 426 C SER W 28 -3.344 -1.978 3.574 1.00 0.00 C ATOM 427 O SER W 28 -3.769 -2.871 4.306 1.00 0.00 O ATOM 428 CB SER W 28 -3.895 0.369 4.255 1.00 0.00 C ATOM 429 OG SER W 28 -4.191 1.633 3.693 1.00 0.00 O ATOM 0 H SER W 28 -5.931 -1.409 4.216 1.00 0.00 H new ATOM 0 HA SER W 28 -3.938 -0.396 2.273 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.482 0.225 5.162 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.845 0.334 4.546 1.00 0.00 H new ATOM 0 HG SER W 28 -4.189 1.565 2.715 1.00 0.00 H new ATOM 435 N THR W 29 -2.152 -2.011 3.017 1.00 0.00 N ATOM 436 CA THR W 29 -1.244 -3.119 3.206 1.00 0.00 C ATOM 437 C THR W 29 0.165 -2.600 3.358 1.00 0.00 C ATOM 438 O THR W 29 0.599 -1.759 2.583 1.00 0.00 O ATOM 439 CB THR W 29 -1.289 -4.078 2.007 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.410 -3.334 0.794 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.447 -5.030 2.131 1.00 0.00 C ATOM 0 H THR W 29 -1.786 -1.269 2.420 1.00 0.00 H new ATOM 0 HA THR W 29 -1.549 -3.657 4.103 1.00 0.00 H new ATOM 0 HB THR W 29 -0.363 -4.653 1.992 1.00 0.00 H new ATOM 0 HG1 THR W 29 -1.193 -2.394 0.964 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.461 -5.700 1.272 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.342 -5.614 3.045 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.379 -4.466 2.166 1.00 0.00 H new ATOM 449 N TRP W 30 0.878 -3.082 4.353 1.00 0.00 N ATOM 450 CA TRP W 30 2.223 -2.586 4.570 1.00 0.00 C ATOM 451 C TRP W 30 3.167 -3.166 3.536 1.00 0.00 C ATOM 452 O TRP W 30 3.457 -2.519 2.537 1.00 0.00 O ATOM 453 CB TRP W 30 2.704 -2.821 6.007 1.00 0.00 C ATOM 454 CG TRP W 30 2.483 -1.607 6.854 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.480 -1.394 7.759 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.262 -0.403 6.824 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.602 -0.135 8.304 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.688 0.495 7.740 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.397 -0.004 6.110 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.211 1.780 7.950 1.00 0.00 C ATOM 461 CZ3 TRP W 30 4.913 1.259 6.325 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.319 2.140 7.234 1.00 0.00 C ATOM 0 H TRP W 30 0.562 -3.797 5.009 1.00 0.00 H new ATOM 0 HA TRP W 30 2.212 -1.504 4.440 1.00 0.00 H new ATOM 0 HB2 TRP W 30 2.173 -3.670 6.437 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.764 -3.077 6.002 1.00 0.00 H new ATOM 0 HD1 TRP W 30 0.708 -2.106 8.009 1.00 0.00 H new ATOM 0 HE1 TRP W 30 0.987 0.266 9.012 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.863 -0.673 5.402 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 2.754 2.461 8.653 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.792 1.572 5.781 1.00 0.00 H new ATOM 0 HH2 TRP W 30 4.743 3.123 7.373 1.00 0.00 H new ATOM 473 N GLU W 31 3.624 -4.381 3.736 1.00 0.00 N ATOM 474 CA GLU W 31 4.436 -5.016 2.723 1.00 0.00 C ATOM 475 C GLU W 31 3.659 -6.094 1.990 1.00 0.00 C ATOM 476 O GLU W 31 2.485 -6.329 2.289 1.00 0.00 O ATOM 477 CB GLU W 31 5.719 -5.590 3.302 1.00 0.00 C ATOM 478 CG GLU W 31 6.700 -4.525 3.768 1.00 0.00 C ATOM 479 CD GLU W 31 8.083 -5.076 4.046 1.00 0.00 C ATOM 480 OE1 GLU W 31 8.503 -6.034 3.357 1.00 0.00 O ATOM 481 OE2 GLU W 31 8.776 -4.527 4.930 1.00 0.00 O ATOM 0 H GLU W 31 3.453 -4.940 4.572 1.00 0.00 H new ATOM 0 HA GLU W 31 4.711 -4.241 2.007 1.00 0.00 H new ATOM 0 HB2 GLU W 31 5.472 -6.238 4.143 1.00 0.00 H new ATOM 0 HB3 GLU W 31 6.201 -6.214 2.549 1.00 0.00 H new ATOM 0 HG2 GLU W 31 6.771 -3.747 3.008 1.00 0.00 H new ATOM 0 HG3 GLU W 31 6.314 -4.054 4.672 1.00 0.00 H new ATOM 488 N LYS W 32 4.356 -6.708 1.029 1.00 0.00 N ATOM 489 CA LYS W 32 3.847 -7.755 0.134 1.00 0.00 C ATOM 490 C LYS W 32 2.566 -8.437 0.609 1.00 0.00 C ATOM 491 O LYS W 32 2.593 -9.302 1.487 1.00 0.00 O ATOM 492 CB LYS W 32 4.944 -8.800 -0.076 1.00 0.00 C ATOM 493 CG LYS W 32 6.154 -8.257 -0.816 1.00 0.00 C ATOM 494 CD LYS W 32 7.404 -9.079 -0.544 1.00 0.00 C ATOM 495 CE LYS W 32 7.925 -8.847 0.870 1.00 0.00 C ATOM 496 NZ LYS W 32 8.440 -7.461 1.065 1.00 0.00 N ATOM 0 H LYS W 32 5.333 -6.480 0.845 1.00 0.00 H new ATOM 0 HA LYS W 32 3.579 -7.259 -0.799 1.00 0.00 H new ATOM 0 HB2 LYS W 32 5.261 -9.184 0.893 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.533 -9.642 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.951 -8.250 -1.887 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.328 -7.223 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.183 -10.137 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS W 32 8.178 -8.818 -1.266 1.00 0.00 H new ATOM 0 HE2 LYS W 32 7.125 -9.039 1.585 1.00 0.00 H new ATOM 0 HE3 LYS W 32 8.721 -9.561 1.083 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 8.086 -7.083 1.967 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 9.480 -7.476 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 8.113 -6.856 0.284 1.00 0.00 H new ATOM 510 N PRO W 33 1.425 -8.005 0.042 1.00 0.00 N ATOM 511 CA PRO W 33 0.124 -8.674 0.209 1.00 0.00 C ATOM 512 C PRO W 33 0.154 -10.160 -0.166 1.00 0.00 C ATOM 513 O PRO W 33 1.124 -10.648 -0.750 1.00 0.00 O ATOM 514 CB PRO W 33 -0.780 -7.909 -0.765 1.00 0.00 C ATOM 515 CG PRO W 33 -0.182 -6.553 -0.830 1.00 0.00 C ATOM 516 CD PRO W 33 1.299 -6.777 -0.771 1.00 0.00 C ATOM 0 HA PRO W 33 -0.204 -8.657 1.248 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -0.799 -8.383 -1.746 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -1.809 -7.873 -0.408 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.467 -6.040 -1.749 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -0.520 -5.933 -0.000 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.726 -6.907 -1.765 1.00 0.00 H new ATOM 0 HD3 PRO W 33 1.815 -5.935 -0.310 1.00 0.00 H new ATOM 524 N GLN W 34 -0.927 -10.863 0.159 1.00 0.00 N ATOM 525 CA GLN W 34 -1.066 -12.284 -0.151 1.00 0.00 C ATOM 526 C GLN W 34 -0.840 -12.548 -1.643 1.00 0.00 C ATOM 527 O GLN W 34 0.016 -13.344 -2.026 1.00 0.00 O ATOM 528 CB GLN W 34 -2.470 -12.754 0.238 1.00 0.00 C ATOM 529 CG GLN W 34 -2.557 -14.202 0.698 1.00 0.00 C ATOM 530 CD GLN W 34 -1.844 -15.181 -0.219 1.00 0.00 C ATOM 531 OE1 GLN W 34 -0.693 -15.543 0.018 1.00 0.00 O ATOM 532 NE2 GLN W 34 -2.505 -15.591 -1.288 1.00 0.00 N ATOM 0 H GLN W 34 -1.731 -10.465 0.644 1.00 0.00 H new ATOM 0 HA GLN W 34 -0.314 -12.834 0.415 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -2.844 -12.112 1.035 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -3.132 -12.619 -0.617 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -2.133 -14.281 1.699 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -3.606 -14.487 0.773 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -3.459 -15.270 -1.452 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -2.061 -16.229 -1.949 1.00 0.00 H new ATOM 541 N GLU W 35 -1.610 -11.865 -2.486 1.00 0.00 N ATOM 542 CA GLU W 35 -1.557 -12.094 -3.923 1.00 0.00 C ATOM 543 C GLU W 35 -0.396 -11.328 -4.558 1.00 0.00 C ATOM 544 O GLU W 35 -0.277 -11.255 -5.780 1.00 0.00 O ATOM 545 CB GLU W 35 -2.880 -11.679 -4.575 1.00 0.00 C ATOM 546 CG GLU W 35 -4.114 -12.308 -3.936 1.00 0.00 C ATOM 547 CD GLU W 35 -4.064 -13.823 -3.902 1.00 0.00 C ATOM 548 OE1 GLU W 35 -3.572 -14.432 -4.873 1.00 0.00 O ATOM 549 OE2 GLU W 35 -4.527 -14.409 -2.899 1.00 0.00 O ATOM 0 H GLU W 35 -2.277 -11.149 -2.197 1.00 0.00 H new ATOM 0 HA GLU W 35 -1.396 -13.159 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -2.972 -10.594 -4.526 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -2.853 -11.949 -5.631 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -4.220 -11.932 -2.918 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -5.001 -11.993 -4.486 1.00 0.00 H new ATOM 556 N LEU W 36 0.457 -10.762 -3.716 1.00 0.00 N ATOM 557 CA LEU W 36 1.648 -10.067 -4.175 1.00 0.00 C ATOM 558 C LEU W 36 2.812 -11.049 -4.210 1.00 0.00 C ATOM 559 O LEU W 36 3.451 -11.309 -3.191 1.00 0.00 O ATOM 560 CB LEU W 36 1.966 -8.899 -3.254 1.00 0.00 C ATOM 561 CG LEU W 36 2.588 -7.679 -3.913 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.592 -8.078 -4.968 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.518 -6.765 -4.486 1.00 0.00 C ATOM 0 H LEU W 36 0.343 -10.772 -2.702 1.00 0.00 H new ATOM 0 HA LEU W 36 1.477 -9.671 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.044 -8.590 -2.761 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.642 -9.251 -2.475 1.00 0.00 H new ATOM 0 HG LEU W 36 3.125 -7.122 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU W 36 4.019 -7.183 -5.421 1.00 0.00 H new ATOM 0 HD12 LEU W 36 4.386 -8.667 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU W 36 3.096 -8.672 -5.736 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.990 -5.900 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU W 36 0.938 -7.307 -5.232 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.858 -6.431 -3.685 1.00 0.00 H new ATOM 622 N PRO P 103 1.051 13.588 -4.906 1.00 0.00 N ATOM 623 CA PRO P 103 0.051 13.197 -3.923 1.00 0.00 C ATOM 624 C PRO P 103 0.668 12.795 -2.591 1.00 0.00 C ATOM 625 O PRO P 103 1.786 12.278 -2.540 1.00 0.00 O ATOM 626 CB PRO P 103 -0.625 11.989 -4.566 1.00 0.00 C ATOM 627 CG PRO P 103 0.404 11.401 -5.478 1.00 0.00 C ATOM 628 CD PRO P 103 1.314 12.527 -5.893 1.00 0.00 C ATOM 0 HA PRO P 103 -0.627 14.019 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -0.941 11.268 -3.812 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -1.517 12.285 -5.118 1.00 0.00 H new ATOM 0 HG2 PRO P 103 0.966 10.617 -4.971 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -0.067 10.944 -6.348 1.00 0.00 H new ATOM 0 HD2 PRO P 103 2.360 12.220 -5.878 1.00 0.00 H new ATOM 0 HD3 PRO P 103 1.095 12.863 -6.907 1.00 0.00 H new ATOM 636 N LEU P 104 -0.050 13.061 -1.512 1.00 0.00 N ATOM 637 CA LEU P 104 0.331 12.543 -0.212 1.00 0.00 C ATOM 638 C LEU P 104 -0.115 11.089 -0.096 1.00 0.00 C ATOM 639 O LEU P 104 -1.130 10.700 -0.679 1.00 0.00 O ATOM 640 CB LEU P 104 -0.264 13.388 0.928 1.00 0.00 C ATOM 641 CG LEU P 104 -1.790 13.351 1.072 1.00 0.00 C ATOM 642 CD1 LEU P 104 -2.198 13.916 2.423 1.00 0.00 C ATOM 643 CD2 LEU P 104 -2.471 14.131 -0.044 1.00 0.00 C ATOM 0 H LEU P 104 -0.896 13.630 -1.512 1.00 0.00 H new ATOM 0 HA LEU P 104 1.416 12.597 -0.121 1.00 0.00 H new ATOM 0 HB2 LEU P 104 0.177 13.055 1.868 1.00 0.00 H new ATOM 0 HB3 LEU P 104 0.041 14.424 0.782 1.00 0.00 H new ATOM 0 HG LEU P 104 -2.110 12.311 1.001 1.00 0.00 H new ATOM 0 HD11 LEU P 104 -3.284 13.886 2.517 1.00 0.00 H new ATOM 0 HD12 LEU P 104 -1.748 13.320 3.217 1.00 0.00 H new ATOM 0 HD13 LEU P 104 -1.855 14.947 2.505 1.00 0.00 H new ATOM 0 HD21 LEU P 104 -3.552 14.085 0.087 1.00 0.00 H new ATOM 0 HD22 LEU P 104 -2.145 15.171 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -2.204 13.696 -1.007 1.00 0.00 H new ATOM 655 N ILE P 105 0.647 10.294 0.635 1.00 0.00 N ATOM 656 CA ILE P 105 0.275 8.912 0.896 1.00 0.00 C ATOM 657 C ILE P 105 -0.769 8.881 2.010 1.00 0.00 C ATOM 658 O ILE P 105 -0.774 9.759 2.880 1.00 0.00 O ATOM 659 CB ILE P 105 1.506 8.009 1.281 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.721 8.339 0.405 1.00 0.00 C ATOM 661 CG2 ILE P 105 1.164 6.538 1.129 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.498 9.560 0.845 1.00 0.00 C ATOM 0 H ILE P 105 1.529 10.581 1.060 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.135 8.499 -0.025 1.00 0.00 H new ATOM 0 HB ILE P 105 1.751 8.214 2.323 1.00 0.00 H new ATOM 0 HG12 ILE P 105 3.392 7.480 0.398 1.00 0.00 H new ATOM 0 HG13 ILE P 105 2.384 8.489 -0.621 1.00 0.00 H new ATOM 0 HG21 ILE P 105 2.029 5.933 1.400 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.328 6.289 1.783 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.889 6.333 0.094 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.339 9.719 0.170 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.846 10.433 0.824 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.870 9.409 1.858 1.00 0.00 H new ATOM 674 N PRO P 106 -1.674 7.900 1.988 1.00 0.00 N ATOM 675 CA PRO P 106 -2.521 7.608 3.134 1.00 0.00 C ATOM 676 C PRO P 106 -1.655 6.922 4.163 1.00 0.00 C ATOM 677 O PRO P 106 -0.650 6.333 3.793 1.00 0.00 O ATOM 678 CB PRO P 106 -3.568 6.610 2.592 1.00 0.00 C ATOM 679 CG PRO P 106 -3.385 6.584 1.109 1.00 0.00 C ATOM 680 CD PRO P 106 -1.979 7.032 0.843 1.00 0.00 C ATOM 0 HA PRO P 106 -2.988 8.486 3.580 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.420 5.619 3.021 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.578 6.924 2.855 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -3.553 5.582 0.715 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -4.101 7.243 0.619 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.293 6.187 0.785 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -1.901 7.571 -0.101 1.00 0.00 H new ATOM 688 N PRO P 107 -1.916 7.036 5.457 1.00 0.00 N ATOM 689 CA PRO P 107 -1.149 6.245 6.384 1.00 0.00 C ATOM 690 C PRO P 107 -1.660 4.814 6.382 1.00 0.00 C ATOM 691 O PRO P 107 -2.873 4.582 6.281 1.00 0.00 O ATOM 692 CB PRO P 107 -1.408 6.917 7.741 1.00 0.00 C ATOM 693 CG PRO P 107 -2.309 8.090 7.474 1.00 0.00 C ATOM 694 CD PRO P 107 -2.905 7.892 6.108 1.00 0.00 C ATOM 0 HA PRO P 107 -0.088 6.199 6.140 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.876 6.219 8.436 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.473 7.242 8.197 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -3.092 8.153 8.230 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -1.748 9.024 7.517 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.885 7.417 6.157 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -3.035 8.837 5.580 1.00 0.00 H new ATOM 702 N PRO P 108 -0.764 3.829 6.504 1.00 0.00 N ATOM 703 CA PRO P 108 -1.155 2.447 6.693 1.00 0.00 C ATOM 704 C PRO P 108 -1.506 2.159 8.152 1.00 0.00 C ATOM 705 O PRO P 108 -0.979 2.799 9.061 1.00 0.00 O ATOM 706 CB PRO P 108 0.062 1.642 6.214 1.00 0.00 C ATOM 707 CG PRO P 108 1.085 2.649 5.805 1.00 0.00 C ATOM 708 CD PRO P 108 0.701 3.947 6.418 1.00 0.00 C ATOM 0 HA PRO P 108 -2.056 2.186 6.138 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.442 1.000 7.008 1.00 0.00 H new ATOM 0 HB3 PRO P 108 -0.203 0.993 5.379 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.077 2.345 6.139 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.126 2.735 4.719 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.157 4.085 7.399 1.00 0.00 H new ATOM 0 HD3 PRO P 108 1.006 4.794 5.803 1.00 0.00 H new ATOM 716 N PRO P 109 -2.409 1.204 8.376 1.00 0.00 N ATOM 717 CA PRO P 109 -2.878 0.823 9.719 1.00 0.00 C ATOM 718 C PRO P 109 -1.840 0.007 10.490 1.00 0.00 C ATOM 719 O PRO P 109 -1.342 0.514 11.522 1.00 0.00 O ATOM 720 CB PRO P 109 -4.105 -0.049 9.415 1.00 0.00 C ATOM 721 CG PRO P 109 -3.848 -0.600 8.049 1.00 0.00 C ATOM 722 CD PRO P 109 -3.090 0.454 7.316 1.00 0.00 C ATOM 723 OXT PRO P 109 -1.511 -1.111 10.054 1.00 0.00 O ATOM 0 HA PRO P 109 -3.083 1.692 10.344 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -4.216 -0.847 10.150 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -5.024 0.537 9.440 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -3.275 -1.526 8.103 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.783 -0.833 7.540 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.378 0.019 6.615 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.756 1.095 6.738 1.00 0.00 H new