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 137:sc= -1.95! USER MOD Set 1.2: W 28 SER OG : rot -79:sc= 1.19 USER MOD Single : W 6 SER OG : rot 115:sc= 0.812 USER MOD Single : W 9 THR OG1 : rot -150:sc= -0.0386 USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0341) USER MOD Single : W 13 THR OG1 : rot 149:sc= 1.22 USER MOD Single : W 17 LYS NZ :NH3+ 139:sc= -0.127 (180deg=-0.654) 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 USER MOD Single : W 22 ASN :FLIP amide:sc= -10.7! C(o=-12!,f=-11!) USER MOD Single : W 23 ASN : amide:sc= -0.0149 K(o=-0.015,f=-1.8) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.0211 USER MOD Single : W 29 THR OG1 : rot -95:sc=0.000806 USER MOD Single : W 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 34 GLN : amide:sc= -0.182 K(o=-0.18,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 44 N VAL W 5 -5.707 -10.833 -8.270 1.00 0.00 N ATOM 45 CA VAL W 5 -4.848 -9.773 -7.788 1.00 0.00 C ATOM 46 C VAL W 5 -5.677 -8.519 -7.601 1.00 0.00 C ATOM 47 O VAL W 5 -6.346 -8.060 -8.529 1.00 0.00 O ATOM 48 CB VAL W 5 -3.697 -9.467 -8.771 1.00 0.00 C ATOM 49 CG1 VAL W 5 -2.685 -8.496 -8.166 1.00 0.00 C ATOM 50 CG2 VAL W 5 -3.017 -10.752 -9.211 1.00 0.00 C ATOM 0 HA VAL W 5 -4.408 -10.100 -6.846 1.00 0.00 H new ATOM 0 HB VAL W 5 -4.128 -8.985 -9.648 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -1.890 -8.304 -8.886 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -3.183 -7.559 -7.917 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -2.259 -8.931 -7.262 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -2.209 -10.517 -9.903 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -2.611 -11.266 -8.340 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.743 -11.397 -9.706 1.00 0.00 H new ATOM 60 N SER W 6 -5.656 -7.982 -6.399 1.00 0.00 N ATOM 61 CA SER W 6 -6.357 -6.747 -6.115 1.00 0.00 C ATOM 62 C SER W 6 -5.551 -5.597 -6.638 1.00 0.00 C ATOM 63 O SER W 6 -4.405 -5.772 -7.048 1.00 0.00 O ATOM 64 CB SER W 6 -6.621 -6.599 -4.624 1.00 0.00 C ATOM 65 OG SER W 6 -7.292 -7.743 -4.109 1.00 0.00 O ATOM 0 H SER W 6 -5.161 -8.382 -5.602 1.00 0.00 H new ATOM 0 HA SER W 6 -7.327 -6.761 -6.612 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.678 -6.458 -4.096 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.223 -5.708 -4.444 1.00 0.00 H new ATOM 0 HG SER W 6 -6.707 -8.208 -3.475 1.00 0.00 H new ATOM 71 N GLU W 7 -6.127 -4.423 -6.633 1.00 0.00 N ATOM 72 CA GLU W 7 -5.395 -3.286 -7.090 1.00 0.00 C ATOM 73 C GLU W 7 -4.400 -2.926 -6.019 1.00 0.00 C ATOM 74 O GLU W 7 -4.756 -2.456 -4.936 1.00 0.00 O ATOM 75 CB GLU W 7 -6.326 -2.128 -7.413 1.00 0.00 C ATOM 76 CG GLU W 7 -7.087 -2.318 -8.711 1.00 0.00 C ATOM 77 CD GLU W 7 -6.182 -2.250 -9.924 1.00 0.00 C ATOM 78 OE1 GLU W 7 -5.574 -3.277 -10.283 1.00 0.00 O ATOM 79 OE2 GLU W 7 -6.076 -1.161 -10.524 1.00 0.00 O ATOM 0 H GLU W 7 -7.081 -4.237 -6.323 1.00 0.00 H new ATOM 0 HA GLU W 7 -4.870 -3.517 -8.017 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -7.038 -2.004 -6.597 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -5.744 -1.208 -7.472 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -7.595 -3.282 -8.694 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -7.858 -1.552 -8.793 1.00 0.00 H new ATOM 86 N TRP W 8 -3.154 -3.185 -6.344 1.00 0.00 N ATOM 87 CA TRP W 8 -2.053 -3.053 -5.411 1.00 0.00 C ATOM 88 C TRP W 8 -1.139 -1.952 -5.908 1.00 0.00 C ATOM 89 O TRP W 8 -0.417 -2.137 -6.893 1.00 0.00 O ATOM 90 CB TRP W 8 -1.200 -4.346 -5.361 1.00 0.00 C ATOM 91 CG TRP W 8 -1.907 -5.589 -4.904 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.760 -6.862 -5.381 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.872 -5.668 -3.887 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.558 -7.729 -4.677 1.00 0.00 N ATOM 95 CE2 TRP W 8 -3.273 -7.010 -3.762 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.428 -4.722 -3.075 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -4.230 -7.412 -2.830 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.372 -5.112 -2.178 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.777 -6.430 -2.053 1.00 0.00 C ATOM 0 H TRP W 8 -2.871 -3.497 -7.273 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.467 -2.845 -4.424 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -0.795 -4.528 -6.357 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.352 -4.171 -4.699 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -1.109 -7.145 -6.195 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.608 -8.739 -4.814 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -3.125 -3.688 -3.144 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.524 -8.446 -2.728 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.823 -4.366 -1.540 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.537 -6.686 -1.330 1.00 0.00 H new ATOM 110 N THR W 9 -1.187 -0.807 -5.264 1.00 0.00 N ATOM 111 CA THR W 9 -0.326 0.284 -5.649 1.00 0.00 C ATOM 112 C THR W 9 0.894 0.321 -4.783 1.00 0.00 C ATOM 113 O THR W 9 0.923 -0.240 -3.691 1.00 0.00 O ATOM 114 CB THR W 9 -1.030 1.662 -5.616 1.00 0.00 C ATOM 115 OG1 THR W 9 -0.172 2.682 -5.094 1.00 0.00 O ATOM 116 CG2 THR W 9 -2.317 1.628 -4.805 1.00 0.00 C ATOM 0 H THR W 9 -1.808 -0.610 -4.479 1.00 0.00 H new ATOM 0 HA THR W 9 -0.043 0.095 -6.685 1.00 0.00 H new ATOM 0 HB THR W 9 -1.276 1.898 -6.651 1.00 0.00 H new ATOM 0 HG1 THR W 9 -0.713 3.370 -4.652 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.776 2.617 -4.810 1.00 0.00 H new ATOM 0 HG22 THR W 9 -3.005 0.906 -5.245 1.00 0.00 H new ATOM 0 HG23 THR W 9 -2.093 1.337 -3.779 1.00 0.00 H new ATOM 124 N GLU W 10 1.884 1.005 -5.285 1.00 0.00 N ATOM 125 CA GLU W 10 3.152 1.107 -4.596 1.00 0.00 C ATOM 126 C GLU W 10 3.351 2.530 -4.119 1.00 0.00 C ATOM 127 O GLU W 10 3.664 3.440 -4.891 1.00 0.00 O ATOM 128 CB GLU W 10 4.309 0.672 -5.489 1.00 0.00 C ATOM 129 CG GLU W 10 4.186 -0.760 -5.996 1.00 0.00 C ATOM 130 CD GLU W 10 5.324 -1.175 -6.909 1.00 0.00 C ATOM 131 OE1 GLU W 10 6.374 -1.625 -6.398 1.00 0.00 O ATOM 132 OE2 GLU W 10 5.164 -1.075 -8.143 1.00 0.00 O ATOM 0 H GLU W 10 1.842 1.505 -6.173 1.00 0.00 H new ATOM 0 HA GLU W 10 3.136 0.436 -3.738 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.371 1.346 -6.343 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.242 0.773 -4.935 1.00 0.00 H new ATOM 0 HG2 GLU W 10 4.149 -1.438 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU W 10 3.243 -0.869 -6.531 1.00 0.00 H new ATOM 139 N TYR W 11 3.151 2.702 -2.838 1.00 0.00 N ATOM 140 CA TYR W 11 3.234 3.995 -2.198 1.00 0.00 C ATOM 141 C TYR W 11 4.254 3.939 -1.082 1.00 0.00 C ATOM 142 O TYR W 11 4.411 2.910 -0.437 1.00 0.00 O ATOM 143 CB TYR W 11 1.880 4.376 -1.607 1.00 0.00 C ATOM 144 CG TYR W 11 1.098 5.404 -2.394 1.00 0.00 C ATOM 145 CD1 TYR W 11 1.564 6.707 -2.515 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.127 5.090 -2.963 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.834 7.672 -3.181 1.00 0.00 C ATOM 148 CE2 TYR W 11 -0.861 6.044 -3.641 1.00 0.00 C ATOM 149 CZ TYR W 11 -0.377 7.335 -3.744 1.00 0.00 C ATOM 150 OH TYR W 11 -1.114 8.288 -4.403 1.00 0.00 O ATOM 0 H TYR W 11 2.923 1.940 -2.199 1.00 0.00 H new ATOM 0 HA TYR W 11 3.529 4.737 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.275 3.474 -1.517 1.00 0.00 H new ATOM 0 HB3 TYR W 11 2.037 4.757 -0.598 1.00 0.00 H new ATOM 0 HD1 TYR W 11 2.516 6.971 -2.079 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.513 4.085 -2.875 1.00 0.00 H new ATOM 0 HE1 TYR W 11 1.209 8.682 -3.260 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -1.809 5.783 -4.089 1.00 0.00 H new ATOM 0 HH TYR W 11 -1.941 7.886 -4.742 1.00 0.00 H new ATOM 160 N LYS W 12 4.969 5.021 -0.854 1.00 0.00 N ATOM 161 CA LYS W 12 5.888 5.055 0.263 1.00 0.00 C ATOM 162 C LYS W 12 5.652 6.289 1.111 1.00 0.00 C ATOM 163 O LYS W 12 5.674 7.416 0.613 1.00 0.00 O ATOM 164 CB LYS W 12 7.339 4.970 -0.218 1.00 0.00 C ATOM 165 CG LYS W 12 7.757 6.087 -1.167 1.00 0.00 C ATOM 166 CD LYS W 12 9.158 5.848 -1.713 1.00 0.00 C ATOM 167 CE LYS W 12 9.690 7.053 -2.473 1.00 0.00 C ATOM 168 NZ LYS W 12 8.815 7.455 -3.605 1.00 0.00 N ATOM 0 H LYS W 12 4.934 5.872 -1.415 1.00 0.00 H new ATOM 0 HA LYS W 12 5.702 4.182 0.889 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.998 4.983 0.650 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.488 4.012 -0.717 1.00 0.00 H new ATOM 0 HG2 LYS W 12 7.048 6.151 -1.992 1.00 0.00 H new ATOM 0 HG3 LYS W 12 7.725 7.043 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS W 12 9.832 5.613 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS W 12 9.146 4.980 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS W 12 9.795 7.892 -1.786 1.00 0.00 H new ATOM 0 HE3 LYS W 12 10.686 6.826 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 9.268 8.225 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 8.665 6.641 -4.234 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 7.899 7.781 -3.237 1.00 0.00 H new ATOM 182 N THR W 13 5.417 6.065 2.391 1.00 0.00 N ATOM 183 CA THR W 13 5.056 7.132 3.305 1.00 0.00 C ATOM 184 C THR W 13 6.290 7.839 3.848 1.00 0.00 C ATOM 185 O THR W 13 7.415 7.580 3.414 1.00 0.00 O ATOM 186 CB THR W 13 4.224 6.574 4.475 1.00 0.00 C ATOM 187 OG1 THR W 13 4.903 5.454 5.060 1.00 0.00 O ATOM 188 CG2 THR W 13 2.846 6.149 3.995 1.00 0.00 C ATOM 0 H THR W 13 5.471 5.143 2.824 1.00 0.00 H new ATOM 0 HA THR W 13 4.462 7.857 2.749 1.00 0.00 H new ATOM 0 HB THR W 13 4.104 7.357 5.224 1.00 0.00 H new ATOM 0 HG1 THR W 13 4.697 5.410 6.017 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.273 5.757 4.835 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.327 7.009 3.571 1.00 0.00 H new ATOM 0 HG23 THR W 13 2.948 5.376 3.234 1.00 0.00 H new ATOM 196 N ALA W 14 6.074 8.718 4.819 1.00 0.00 N ATOM 197 CA ALA W 14 7.156 9.447 5.466 1.00 0.00 C ATOM 198 C ALA W 14 7.952 8.536 6.400 1.00 0.00 C ATOM 199 O ALA W 14 8.786 8.993 7.180 1.00 0.00 O ATOM 200 CB ALA W 14 6.586 10.621 6.237 1.00 0.00 C ATOM 0 H ALA W 14 5.147 8.945 5.179 1.00 0.00 H new ATOM 0 HA ALA W 14 7.837 9.813 4.698 1.00 0.00 H new ATOM 0 HB1 ALA W 14 7.396 11.166 6.721 1.00 0.00 H new ATOM 0 HB2 ALA W 14 6.060 11.286 5.552 1.00 0.00 H new ATOM 0 HB3 ALA W 14 5.891 10.257 6.994 1.00 0.00 H new ATOM 206 N ASP W 15 7.654 7.247 6.337 1.00 0.00 N ATOM 207 CA ASP W 15 8.394 6.233 7.075 1.00 0.00 C ATOM 208 C ASP W 15 9.607 5.775 6.280 1.00 0.00 C ATOM 209 O ASP W 15 10.550 5.210 6.829 1.00 0.00 O ATOM 210 CB ASP W 15 7.501 5.027 7.355 1.00 0.00 C ATOM 211 CG ASP W 15 6.306 5.360 8.219 1.00 0.00 C ATOM 212 OD1 ASP W 15 5.253 5.730 7.660 1.00 0.00 O ATOM 213 OD2 ASP W 15 6.416 5.233 9.455 1.00 0.00 O ATOM 0 H ASP W 15 6.891 6.873 5.772 1.00 0.00 H new ATOM 0 HA ASP W 15 8.723 6.672 8.017 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.153 4.613 6.409 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.091 4.252 7.845 1.00 0.00 H new ATOM 218 N GLY W 16 9.572 6.024 4.975 1.00 0.00 N ATOM 219 CA GLY W 16 10.604 5.506 4.100 1.00 0.00 C ATOM 220 C GLY W 16 10.410 4.027 3.844 1.00 0.00 C ATOM 221 O GLY W 16 11.364 3.295 3.591 1.00 0.00 O ATOM 0 H GLY W 16 8.849 6.574 4.510 1.00 0.00 H new ATOM 0 HA2 GLY W 16 10.588 6.047 3.154 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.583 5.675 4.548 1.00 0.00 H new ATOM 225 N LYS W 17 9.159 3.596 3.922 1.00 0.00 N ATOM 226 CA LYS W 17 8.804 2.194 3.770 1.00 0.00 C ATOM 227 C LYS W 17 7.885 2.004 2.570 1.00 0.00 C ATOM 228 O LYS W 17 7.102 2.898 2.232 1.00 0.00 O ATOM 229 CB LYS W 17 8.093 1.695 5.030 1.00 0.00 C ATOM 230 CG LYS W 17 8.870 1.898 6.322 1.00 0.00 C ATOM 231 CD LYS W 17 10.092 0.997 6.408 1.00 0.00 C ATOM 232 CE LYS W 17 10.738 1.070 7.783 1.00 0.00 C ATOM 233 NZ LYS W 17 9.776 0.727 8.861 1.00 0.00 N ATOM 0 H LYS W 17 8.362 4.209 4.093 1.00 0.00 H new ATOM 0 HA LYS W 17 9.720 1.623 3.614 1.00 0.00 H new ATOM 0 HB2 LYS W 17 7.134 2.205 5.115 1.00 0.00 H new ATOM 0 HB3 LYS W 17 7.880 0.632 4.914 1.00 0.00 H new ATOM 0 HG2 LYS W 17 9.183 2.939 6.395 1.00 0.00 H new ATOM 0 HG3 LYS W 17 8.216 1.701 7.171 1.00 0.00 H new ATOM 0 HD2 LYS W 17 9.803 -0.032 6.194 1.00 0.00 H new ATOM 0 HD3 LYS W 17 10.816 1.290 5.648 1.00 0.00 H new ATOM 0 HE2 LYS W 17 11.587 0.388 7.823 1.00 0.00 H new ATOM 0 HE3 LYS W 17 11.128 2.074 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 10.249 0.134 9.573 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 9.432 1.600 9.310 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 8.972 0.206 8.456 1.00 0.00 H new ATOM 247 N THR W 18 7.971 0.836 1.951 1.00 0.00 N ATOM 248 CA THR W 18 7.135 0.508 0.805 1.00 0.00 C ATOM 249 C THR W 18 5.801 -0.064 1.276 1.00 0.00 C ATOM 250 O THR W 18 5.753 -1.137 1.870 1.00 0.00 O ATOM 251 CB THR W 18 7.836 -0.508 -0.116 1.00 0.00 C ATOM 252 OG1 THR W 18 9.146 -0.027 -0.453 1.00 0.00 O ATOM 253 CG2 THR W 18 7.025 -0.734 -1.389 1.00 0.00 C ATOM 0 H THR W 18 8.616 0.095 2.225 1.00 0.00 H new ATOM 0 HA THR W 18 6.959 1.424 0.241 1.00 0.00 H new ATOM 0 HB THR W 18 7.919 -1.458 0.412 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.592 -0.675 -1.038 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.539 -1.455 -2.025 1.00 0.00 H new ATOM 0 HG22 THR W 18 6.039 -1.118 -1.129 1.00 0.00 H new ATOM 0 HG23 THR W 18 6.917 0.209 -1.924 1.00 0.00 H new ATOM 261 N TYR W 19 4.736 0.677 1.023 1.00 0.00 N ATOM 262 CA TYR W 19 3.402 0.329 1.488 1.00 0.00 C ATOM 263 C TYR W 19 2.436 0.180 0.303 1.00 0.00 C ATOM 264 O TYR W 19 2.466 0.976 -0.637 1.00 0.00 O ATOM 265 CB TYR W 19 2.980 1.418 2.498 1.00 0.00 C ATOM 266 CG TYR W 19 1.531 1.897 2.496 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.443 1.017 2.478 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.246 3.267 2.573 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.854 1.484 2.515 1.00 0.00 C ATOM 270 CE2 TYR W 19 -0.040 3.713 2.610 1.00 0.00 C ATOM 271 CZ TYR W 19 -1.088 2.832 2.580 1.00 0.00 C ATOM 272 OH TYR W 19 -2.374 3.303 2.623 1.00 0.00 O ATOM 0 H TYR W 19 4.772 1.543 0.486 1.00 0.00 H new ATOM 0 HA TYR W 19 3.385 -0.640 1.987 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.204 1.046 3.498 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.616 2.288 2.332 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.622 -0.047 2.434 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.058 3.979 2.603 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.681 0.790 2.493 1.00 0.00 H new ATOM 0 HE2 TYR W 19 -0.236 4.774 2.664 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.438 4.020 3.288 1.00 0.00 H new ATOM 282 N TYR W 20 1.581 -0.839 0.348 1.00 0.00 N ATOM 283 CA TYR W 20 0.616 -1.059 -0.717 1.00 0.00 C ATOM 284 C TYR W 20 -0.779 -0.658 -0.238 1.00 0.00 C ATOM 285 O TYR W 20 -1.220 -1.034 0.857 1.00 0.00 O ATOM 286 CB TYR W 20 0.583 -2.533 -1.176 1.00 0.00 C ATOM 287 CG TYR W 20 1.925 -3.101 -1.625 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.374 -2.861 -2.919 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.730 -3.891 -0.792 1.00 0.00 C ATOM 290 CE1 TYR W 20 3.571 -3.377 -3.376 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.933 -4.404 -1.252 1.00 0.00 C ATOM 292 CZ TYR W 20 4.344 -4.146 -2.540 1.00 0.00 C ATOM 293 OH TYR W 20 5.540 -4.663 -2.996 1.00 0.00 O ATOM 0 H TYR W 20 1.539 -1.519 1.107 1.00 0.00 H new ATOM 0 HA TYR W 20 0.922 -0.446 -1.565 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.203 -3.144 -0.357 1.00 0.00 H new ATOM 0 HB3 TYR W 20 -0.127 -2.625 -1.998 1.00 0.00 H new ATOM 0 HD1 TYR W 20 1.773 -2.257 -3.582 1.00 0.00 H new ATOM 0 HD2 TYR W 20 2.410 -4.102 0.218 1.00 0.00 H new ATOM 0 HE1 TYR W 20 3.898 -3.177 -4.386 1.00 0.00 H new ATOM 0 HE2 TYR W 20 4.548 -5.006 -0.600 1.00 0.00 H new ATOM 0 HH TYR W 20 5.965 -5.183 -2.282 1.00 0.00 H new ATOM 303 N TYR W 21 -1.501 0.061 -1.074 1.00 0.00 N ATOM 304 CA TYR W 21 -2.832 0.501 -0.714 1.00 0.00 C ATOM 305 C TYR W 21 -3.816 -0.261 -1.573 1.00 0.00 C ATOM 306 O TYR W 21 -3.871 -0.112 -2.791 1.00 0.00 O ATOM 307 CB TYR W 21 -3.004 2.024 -0.889 1.00 0.00 C ATOM 308 CG TYR W 21 -4.390 2.551 -0.523 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.460 2.390 -1.394 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.630 3.217 0.683 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.720 2.869 -1.081 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.886 3.693 0.996 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.927 3.517 0.114 1.00 0.00 C ATOM 314 OH TYR W 21 -8.177 4.003 0.428 1.00 0.00 O ATOM 0 H TYR W 21 -1.190 0.351 -2.001 1.00 0.00 H new ATOM 0 HA TYR W 21 -3.011 0.297 0.342 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.262 2.534 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.793 2.284 -1.926 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.306 1.881 -2.334 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.818 3.361 1.381 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.538 2.734 -1.773 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -6.052 4.204 1.933 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.150 4.432 1.309 1.00 0.00 H new ATOM 324 N ASN W 22 -4.548 -1.116 -0.905 1.00 0.00 N ATOM 325 CA ASN W 22 -5.461 -2.037 -1.534 1.00 0.00 C ATOM 326 C ASN W 22 -6.670 -1.305 -2.085 1.00 0.00 C ATOM 327 O ASN W 22 -7.440 -0.708 -1.331 1.00 0.00 O ATOM 328 CB ASN W 22 -5.913 -3.070 -0.489 1.00 0.00 C ATOM 329 CG ASN W 22 -7.163 -3.837 -0.889 1.00 0.00 C ATOM 330 OD1 ASN W 22 -8.318 -3.389 -0.432 1.00 0.00 O flip ATOM 331 ND2 ASN W 22 -7.092 -4.835 -1.581 1.00 0.00 N flip ATOM 0 H ASN W 22 -4.526 -1.193 0.112 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.957 -2.532 -2.364 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -5.102 -3.778 -0.317 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -6.097 -2.560 0.457 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -6.185 -5.157 -1.920 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -7.939 -5.349 -1.823 1.00 0.00 H new ATOM 338 N ASN W 23 -6.841 -1.352 -3.387 1.00 0.00 N ATOM 339 CA ASN W 23 -8.036 -0.803 -3.998 1.00 0.00 C ATOM 340 C ASN W 23 -9.048 -1.913 -4.254 1.00 0.00 C ATOM 341 O ASN W 23 -9.907 -1.783 -5.124 1.00 0.00 O ATOM 342 CB ASN W 23 -7.709 -0.066 -5.304 1.00 0.00 C ATOM 343 CG ASN W 23 -6.942 1.226 -5.084 1.00 0.00 C ATOM 344 OD1 ASN W 23 -7.061 1.862 -4.041 1.00 0.00 O ATOM 345 ND2 ASN W 23 -6.183 1.644 -6.082 1.00 0.00 N ATOM 0 H ASN W 23 -6.174 -1.761 -4.042 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.467 -0.078 -3.307 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -7.125 -0.723 -5.948 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -8.637 0.155 -5.832 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -5.671 2.523 -6.000 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -6.109 1.088 -6.934 1.00 0.00 H new ATOM 352 N ARG W 24 -8.943 -3.018 -3.497 1.00 0.00 N ATOM 353 CA ARG W 24 -9.944 -4.072 -3.585 1.00 0.00 C ATOM 354 C ARG W 24 -11.262 -3.544 -3.022 1.00 0.00 C ATOM 355 O ARG W 24 -12.114 -3.046 -3.752 1.00 0.00 O ATOM 356 CB ARG W 24 -9.548 -5.336 -2.825 1.00 0.00 C ATOM 357 CG ARG W 24 -10.436 -6.533 -3.143 1.00 0.00 C ATOM 358 CD ARG W 24 -10.330 -7.613 -2.083 1.00 0.00 C ATOM 359 NE ARG W 24 -8.942 -7.960 -1.789 1.00 0.00 N ATOM 360 CZ ARG W 24 -8.549 -8.540 -0.654 1.00 0.00 C ATOM 361 NH1 ARG W 24 -9.446 -8.880 0.263 1.00 0.00 N ATOM 362 NH2 ARG W 24 -7.264 -8.787 -0.436 1.00 0.00 N ATOM 0 H ARG W 24 -8.189 -3.195 -2.833 1.00 0.00 H new ATOM 0 HA ARG W 24 -10.039 -4.346 -4.636 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -8.514 -5.586 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -9.589 -5.136 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -11.472 -6.205 -3.225 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -10.155 -6.946 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -10.820 -7.274 -1.170 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -10.863 -8.503 -2.418 1.00 0.00 H new ATOM 0 HE ARG W 24 -8.233 -7.747 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -10.436 -8.698 0.100 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -9.145 -9.324 1.131 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -6.570 -8.533 -1.139 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -6.970 -9.231 0.434 1.00 0.00 H new ATOM 376 N THR W 25 -11.401 -3.654 -1.701 1.00 0.00 N ATOM 377 CA THR W 25 -12.503 -3.053 -0.962 1.00 0.00 C ATOM 378 C THR W 25 -12.044 -1.783 -0.240 1.00 0.00 C ATOM 379 O THR W 25 -12.697 -1.324 0.696 1.00 0.00 O ATOM 380 CB THR W 25 -13.050 -4.055 0.065 1.00 0.00 C ATOM 381 OG1 THR W 25 -11.956 -4.700 0.734 1.00 0.00 O ATOM 382 CG2 THR W 25 -13.924 -5.098 -0.611 1.00 0.00 C ATOM 0 H THR W 25 -10.745 -4.167 -1.112 1.00 0.00 H new ATOM 0 HA THR W 25 -13.287 -2.789 -1.671 1.00 0.00 H new ATOM 0 HB THR W 25 -13.658 -3.514 0.790 1.00 0.00 H new ATOM 0 HG1 THR W 25 -12.305 -5.338 1.391 1.00 0.00 H new ATOM 0 HG21 THR W 25 -14.300 -5.797 0.136 1.00 0.00 H new ATOM 0 HG22 THR W 25 -14.763 -4.606 -1.103 1.00 0.00 H new ATOM 0 HG23 THR W 25 -13.336 -5.640 -1.352 1.00 0.00 H new ATOM 390 N LEU W 26 -10.917 -1.233 -0.702 1.00 0.00 N ATOM 391 CA LEU W 26 -10.270 -0.074 -0.070 1.00 0.00 C ATOM 392 C LEU W 26 -9.671 -0.452 1.282 1.00 0.00 C ATOM 393 O LEU W 26 -10.327 -0.380 2.321 1.00 0.00 O ATOM 394 CB LEU W 26 -11.234 1.108 0.069 1.00 0.00 C ATOM 395 CG LEU W 26 -11.730 1.693 -1.254 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.696 2.837 -1.002 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.554 2.162 -2.096 1.00 0.00 C ATOM 0 H LEU W 26 -10.425 -1.578 -1.526 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.459 0.243 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -12.096 0.788 0.654 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -10.739 1.897 0.636 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.260 0.913 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -13.038 3.241 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -13.552 2.472 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -12.192 3.621 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -10.921 2.576 -3.035 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -10.000 2.928 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.896 1.318 -2.304 1.00 0.00 H new ATOM 409 N GLU W 27 -8.407 -0.851 1.245 1.00 0.00 N ATOM 410 CA GLU W 27 -7.695 -1.337 2.423 1.00 0.00 C ATOM 411 C GLU W 27 -6.250 -0.850 2.353 1.00 0.00 C ATOM 412 O GLU W 27 -5.796 -0.416 1.303 1.00 0.00 O ATOM 413 CB GLU W 27 -7.732 -2.878 2.470 1.00 0.00 C ATOM 414 CG GLU W 27 -7.061 -3.497 3.689 1.00 0.00 C ATOM 415 CD GLU W 27 -7.601 -2.968 5.004 1.00 0.00 C ATOM 416 OE1 GLU W 27 -7.220 -1.842 5.396 1.00 0.00 O ATOM 417 OE2 GLU W 27 -8.399 -3.674 5.651 1.00 0.00 O ATOM 0 H GLU W 27 -7.843 -0.847 0.395 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.172 -0.956 3.326 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.772 -3.203 2.441 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.251 -3.266 1.572 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -7.194 -4.578 3.658 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -5.989 -3.306 3.641 1.00 0.00 H new ATOM 424 N SER W 28 -5.548 -0.892 3.464 1.00 0.00 N ATOM 425 CA SER W 28 -4.123 -0.621 3.473 1.00 0.00 C ATOM 426 C SER W 28 -3.359 -1.860 3.901 1.00 0.00 C ATOM 427 O SER W 28 -3.778 -2.561 4.820 1.00 0.00 O ATOM 428 CB SER W 28 -3.812 0.535 4.412 1.00 0.00 C ATOM 429 OG SER W 28 -4.183 1.776 3.848 1.00 0.00 O ATOM 0 H SER W 28 -5.941 -1.112 4.379 1.00 0.00 H new ATOM 0 HA SER W 28 -3.813 -0.346 2.465 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.339 0.391 5.355 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.746 0.542 4.641 1.00 0.00 H new ATOM 0 HG SER W 28 -3.498 2.063 3.209 1.00 0.00 H new ATOM 435 N THR W 29 -2.247 -2.136 3.246 1.00 0.00 N ATOM 436 CA THR W 29 -1.398 -3.228 3.671 1.00 0.00 C ATOM 437 C THR W 29 0.058 -2.843 3.483 1.00 0.00 C ATOM 438 O THR W 29 0.405 -2.107 2.568 1.00 0.00 O ATOM 439 CB THR W 29 -1.737 -4.553 2.937 1.00 0.00 C ATOM 440 OG1 THR W 29 -0.892 -5.621 3.408 1.00 0.00 O ATOM 441 CG2 THR W 29 -1.574 -4.412 1.436 1.00 0.00 C ATOM 0 H THR W 29 -1.915 -1.625 2.428 1.00 0.00 H new ATOM 0 HA THR W 29 -1.581 -3.412 4.730 1.00 0.00 H new ATOM 0 HB THR W 29 -2.779 -4.788 3.154 1.00 0.00 H new ATOM 0 HG1 THR W 29 -0.122 -5.717 2.810 1.00 0.00 H new ATOM 0 HG21 THR W 29 -1.819 -5.358 0.953 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.242 -3.633 1.069 1.00 0.00 H new ATOM 0 HG23 THR W 29 -0.543 -4.144 1.206 1.00 0.00 H new ATOM 449 N TRP W 30 0.899 -3.325 4.364 1.00 0.00 N ATOM 450 CA TRP W 30 2.275 -2.871 4.411 1.00 0.00 C ATOM 451 C TRP W 30 3.113 -3.643 3.421 1.00 0.00 C ATOM 452 O TRP W 30 3.663 -3.075 2.483 1.00 0.00 O ATOM 453 CB TRP W 30 2.852 -2.985 5.827 1.00 0.00 C ATOM 454 CG TRP W 30 2.620 -1.756 6.645 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.702 -1.582 7.642 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.315 -0.514 6.514 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.786 -0.301 8.137 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.772 0.378 7.456 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.347 -0.074 5.684 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.230 1.693 7.582 1.00 0.00 C ATOM 461 CZ3 TRP W 30 4.799 1.221 5.813 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.242 2.094 6.750 1.00 0.00 C ATOM 0 H TRP W 30 0.659 -4.031 5.060 1.00 0.00 H new ATOM 0 HA TRP W 30 2.296 -1.817 4.135 1.00 0.00 H new ATOM 0 HB2 TRP W 30 2.403 -3.841 6.330 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.923 -3.178 5.764 1.00 0.00 H new ATOM 0 HD1 TRP W 30 1.013 -2.338 7.990 1.00 0.00 H new ATOM 0 HE1 TRP W 30 1.211 0.084 8.887 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.784 -0.738 4.953 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 2.802 2.368 8.308 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.600 1.568 5.177 1.00 0.00 H new ATOM 0 HH2 TRP W 30 4.616 3.105 6.820 1.00 0.00 H new ATOM 473 N GLU W 31 3.176 -4.943 3.605 1.00 0.00 N ATOM 474 CA GLU W 31 3.953 -5.771 2.715 1.00 0.00 C ATOM 475 C GLU W 31 3.105 -6.369 1.611 1.00 0.00 C ATOM 476 O GLU W 31 1.876 -6.252 1.605 1.00 0.00 O ATOM 477 CB GLU W 31 4.665 -6.877 3.475 1.00 0.00 C ATOM 478 CG GLU W 31 5.938 -6.415 4.154 1.00 0.00 C ATOM 479 CD GLU W 31 5.696 -5.605 5.414 1.00 0.00 C ATOM 480 OE1 GLU W 31 4.926 -6.063 6.284 1.00 0.00 O ATOM 481 OE2 GLU W 31 6.307 -4.528 5.557 1.00 0.00 O ATOM 0 H GLU W 31 2.703 -5.445 4.356 1.00 0.00 H new ATOM 0 HA GLU W 31 4.698 -5.122 2.255 1.00 0.00 H new ATOM 0 HB2 GLU W 31 3.989 -7.286 4.226 1.00 0.00 H new ATOM 0 HB3 GLU W 31 4.903 -7.687 2.786 1.00 0.00 H new ATOM 0 HG2 GLU W 31 6.544 -7.286 4.403 1.00 0.00 H new ATOM 0 HG3 GLU W 31 6.517 -5.815 3.452 1.00 0.00 H new ATOM 488 N LYS W 32 3.795 -7.017 0.691 1.00 0.00 N ATOM 489 CA LYS W 32 3.194 -7.592 -0.489 1.00 0.00 C ATOM 490 C LYS W 32 2.302 -8.780 -0.151 1.00 0.00 C ATOM 491 O LYS W 32 2.755 -9.781 0.408 1.00 0.00 O ATOM 492 CB LYS W 32 4.301 -7.995 -1.464 1.00 0.00 C ATOM 493 CG LYS W 32 5.493 -8.634 -0.773 1.00 0.00 C ATOM 494 CD LYS W 32 6.630 -8.927 -1.739 1.00 0.00 C ATOM 495 CE LYS W 32 7.844 -9.479 -1.010 1.00 0.00 C ATOM 496 NZ LYS W 32 9.015 -9.630 -1.914 1.00 0.00 N ATOM 0 H LYS W 32 4.804 -7.159 0.747 1.00 0.00 H new ATOM 0 HA LYS W 32 2.551 -6.845 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS W 32 3.896 -8.692 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.634 -7.114 -2.012 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.851 -7.972 0.016 1.00 0.00 H new ATOM 0 HG3 LYS W 32 5.178 -9.561 -0.293 1.00 0.00 H new ATOM 0 HD2 LYS W 32 6.297 -9.644 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS W 32 6.905 -8.015 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS W 32 8.105 -8.815 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS W 32 7.596 -10.446 -0.573 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 9.821 -10.009 -1.377 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 8.775 -10.284 -2.686 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 9.269 -8.703 -2.311 1.00 0.00 H new ATOM 510 N PRO W 33 1.004 -8.639 -0.451 1.00 0.00 N ATOM 511 CA PRO W 33 0.010 -9.720 -0.342 1.00 0.00 C ATOM 512 C PRO W 33 0.450 -11.032 -1.000 1.00 0.00 C ATOM 513 O PRO W 33 1.406 -11.069 -1.772 1.00 0.00 O ATOM 514 CB PRO W 33 -1.163 -9.135 -1.120 1.00 0.00 C ATOM 515 CG PRO W 33 -1.086 -7.683 -0.841 1.00 0.00 C ATOM 516 CD PRO W 33 0.380 -7.372 -0.892 1.00 0.00 C ATOM 0 HA PRO W 33 -0.187 -9.988 0.696 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -1.078 -9.342 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -2.112 -9.556 -0.788 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -1.641 -7.106 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -1.510 -7.442 0.134 1.00 0.00 H new ATOM 0 HD2 PRO W 33 0.699 -7.093 -1.896 1.00 0.00 H new ATOM 0 HD3 PRO W 33 0.640 -6.543 -0.233 1.00 0.00 H new ATOM 524 N GLN W 34 -0.275 -12.106 -0.715 1.00 0.00 N ATOM 525 CA GLN W 34 0.010 -13.394 -1.333 1.00 0.00 C ATOM 526 C GLN W 34 -0.344 -13.361 -2.817 1.00 0.00 C ATOM 527 O GLN W 34 0.217 -14.099 -3.624 1.00 0.00 O ATOM 528 CB GLN W 34 -0.754 -14.516 -0.630 1.00 0.00 C ATOM 529 CG GLN W 34 -0.354 -14.713 0.826 1.00 0.00 C ATOM 530 CD GLN W 34 1.122 -15.025 0.993 1.00 0.00 C ATOM 531 OE1 GLN W 34 1.746 -15.635 0.124 1.00 0.00 O ATOM 532 NE2 GLN W 34 1.697 -14.598 2.105 1.00 0.00 N ATOM 0 H GLN W 34 -1.060 -12.111 -0.064 1.00 0.00 H new ATOM 0 HA GLN W 34 1.077 -13.592 -1.231 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -1.822 -14.302 -0.678 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -0.591 -15.448 -1.171 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -0.596 -13.812 1.390 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -0.943 -15.525 1.253 1.00 0.00 H new ATOM 0 HE21 GLN W 34 1.148 -14.096 2.803 1.00 0.00 H new ATOM 0 HE22 GLN W 34 2.689 -14.771 2.265 1.00 0.00 H new ATOM 541 N GLU W 35 -1.275 -12.486 -3.174 1.00 0.00 N ATOM 542 CA GLU W 35 -1.654 -12.300 -4.569 1.00 0.00 C ATOM 543 C GLU W 35 -0.782 -11.239 -5.230 1.00 0.00 C ATOM 544 O GLU W 35 -0.960 -10.908 -6.399 1.00 0.00 O ATOM 545 CB GLU W 35 -3.132 -11.925 -4.678 1.00 0.00 C ATOM 546 CG GLU W 35 -4.066 -13.057 -4.277 1.00 0.00 C ATOM 547 CD GLU W 35 -3.939 -14.268 -5.185 1.00 0.00 C ATOM 548 OE1 GLU W 35 -2.855 -14.897 -5.202 1.00 0.00 O ATOM 549 OE2 GLU W 35 -4.922 -14.609 -5.869 1.00 0.00 O ATOM 0 H GLU W 35 -1.782 -11.893 -2.517 1.00 0.00 H new ATOM 0 HA GLU W 35 -1.498 -13.243 -5.093 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -3.328 -11.059 -4.046 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -3.351 -11.628 -5.704 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -3.852 -13.353 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -5.095 -12.699 -4.297 1.00 0.00 H new ATOM 556 N LEU W 36 0.162 -10.714 -4.467 1.00 0.00 N ATOM 557 CA LEU W 36 1.133 -9.770 -4.986 1.00 0.00 C ATOM 558 C LEU W 36 2.274 -10.548 -5.638 1.00 0.00 C ATOM 559 O LEU W 36 3.128 -11.114 -4.952 1.00 0.00 O ATOM 560 CB LEU W 36 1.642 -8.879 -3.859 1.00 0.00 C ATOM 561 CG LEU W 36 2.224 -7.536 -4.248 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.518 -7.712 -4.990 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.250 -6.671 -5.039 1.00 0.00 C ATOM 0 H LEU W 36 0.275 -10.929 -3.476 1.00 0.00 H new ATOM 0 HA LEU W 36 0.673 -9.126 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU W 36 0.817 -8.703 -3.169 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.404 -9.431 -3.310 1.00 0.00 H new ATOM 0 HG LEU W 36 2.423 -7.000 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU W 36 3.919 -6.735 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU W 36 4.233 -8.235 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU W 36 3.342 -8.294 -5.894 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.725 -5.722 -5.288 1.00 0.00 H new ATOM 0 HD22 LEU W 36 0.967 -7.187 -5.957 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.359 -6.484 -4.439 1.00 0.00 H new ATOM 622 N PRO P 103 1.600 14.165 -4.180 1.00 0.00 N ATOM 623 CA PRO P 103 0.454 13.689 -3.405 1.00 0.00 C ATOM 624 C PRO P 103 0.885 13.112 -2.066 1.00 0.00 C ATOM 625 O PRO P 103 1.967 12.533 -1.951 1.00 0.00 O ATOM 626 CB PRO P 103 -0.112 12.557 -4.272 1.00 0.00 C ATOM 627 CG PRO P 103 1.046 12.076 -5.081 1.00 0.00 C ATOM 628 CD PRO P 103 1.951 13.261 -5.288 1.00 0.00 C ATOM 0 HA PRO P 103 -0.252 14.491 -3.188 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -0.524 11.757 -3.657 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -0.919 12.915 -4.911 1.00 0.00 H new ATOM 0 HG2 PRO P 103 1.572 11.273 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO P 103 0.710 11.674 -6.037 1.00 0.00 H new ATOM 0 HD2 PRO P 103 3.002 12.973 -5.253 1.00 0.00 H new ATOM 0 HD3 PRO P 103 1.781 13.730 -6.257 1.00 0.00 H new ATOM 636 N LEU P 104 0.053 13.278 -1.046 1.00 0.00 N ATOM 637 CA LEU P 104 0.302 12.611 0.216 1.00 0.00 C ATOM 638 C LEU P 104 -0.175 11.176 0.124 1.00 0.00 C ATOM 639 O LEU P 104 -1.165 10.885 -0.548 1.00 0.00 O ATOM 640 CB LEU P 104 -0.400 13.330 1.380 1.00 0.00 C ATOM 641 CG LEU P 104 0.190 14.689 1.792 1.00 0.00 C ATOM 642 CD1 LEU P 104 1.688 14.577 2.028 1.00 0.00 C ATOM 643 CD2 LEU P 104 -0.113 15.765 0.759 1.00 0.00 C ATOM 0 H LEU P 104 -0.785 13.859 -1.070 1.00 0.00 H new ATOM 0 HA LEU P 104 1.374 12.633 0.415 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -1.446 13.478 1.111 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.384 12.672 2.249 1.00 0.00 H new ATOM 0 HG LEU P 104 -0.285 14.985 2.727 1.00 0.00 H new ATOM 0 HD11 LEU P 104 2.084 15.550 2.318 1.00 0.00 H new ATOM 0 HD12 LEU P 104 1.878 13.856 2.823 1.00 0.00 H new ATOM 0 HD13 LEU P 104 2.177 14.245 1.112 1.00 0.00 H new ATOM 0 HD21 LEU P 104 0.319 16.712 1.083 1.00 0.00 H new ATOM 0 HD22 LEU P 104 0.317 15.479 -0.201 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -1.192 15.875 0.654 1.00 0.00 H new ATOM 655 N ILE P 105 0.536 10.285 0.778 1.00 0.00 N ATOM 656 CA ILE P 105 0.101 8.911 0.920 1.00 0.00 C ATOM 657 C ILE P 105 -0.895 8.824 2.069 1.00 0.00 C ATOM 658 O ILE P 105 -0.809 9.610 3.015 1.00 0.00 O ATOM 659 CB ILE P 105 1.298 7.920 1.125 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.428 8.231 0.128 1.00 0.00 C ATOM 661 CG2 ILE P 105 0.840 6.493 0.925 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.295 9.419 0.477 1.00 0.00 C ATOM 0 H ILE P 105 1.429 10.490 1.226 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.382 8.605 -0.008 1.00 0.00 H new ATOM 0 HB ILE P 105 1.669 8.042 2.143 1.00 0.00 H new ATOM 0 HG12 ILE P 105 3.065 7.351 0.042 1.00 0.00 H new ATOM 0 HG13 ILE P 105 1.986 8.402 -0.854 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.682 5.817 1.071 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.057 6.258 1.646 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.450 6.374 -0.086 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.059 9.550 -0.290 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.678 10.316 0.532 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.774 9.249 1.441 1.00 0.00 H new ATOM 674 N PRO P 106 -1.851 7.891 2.010 1.00 0.00 N ATOM 675 CA PRO P 106 -2.654 7.556 3.182 1.00 0.00 C ATOM 676 C PRO P 106 -1.774 6.767 4.126 1.00 0.00 C ATOM 677 O PRO P 106 -0.859 6.103 3.669 1.00 0.00 O ATOM 678 CB PRO P 106 -3.748 6.629 2.615 1.00 0.00 C ATOM 679 CG PRO P 106 -3.182 6.097 1.344 1.00 0.00 C ATOM 680 CD PRO P 106 -2.281 7.164 0.803 1.00 0.00 C ATOM 0 HA PRO P 106 -3.062 8.418 3.710 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.982 5.823 3.311 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.674 7.175 2.436 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -2.629 5.175 1.521 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -3.975 5.862 0.634 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.433 6.740 0.266 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.805 7.817 0.106 1.00 0.00 H new ATOM 688 N PRO P 107 -1.948 6.852 5.443 1.00 0.00 N ATOM 689 CA PRO P 107 -1.114 6.048 6.302 1.00 0.00 C ATOM 690 C PRO P 107 -1.620 4.621 6.329 1.00 0.00 C ATOM 691 O PRO P 107 -2.829 4.385 6.352 1.00 0.00 O ATOM 692 CB PRO P 107 -1.277 6.707 7.682 1.00 0.00 C ATOM 693 CG PRO P 107 -2.168 7.901 7.480 1.00 0.00 C ATOM 694 CD PRO P 107 -2.886 7.698 6.174 1.00 0.00 C ATOM 0 HA PRO P 107 -0.075 6.003 5.976 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.717 6.010 8.395 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.310 7.008 8.085 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -2.879 7.995 8.301 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -1.582 8.820 7.459 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.853 7.213 6.310 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -3.072 8.641 5.659 1.00 0.00 H new ATOM 702 N PRO P 108 -0.711 3.649 6.355 1.00 0.00 N ATOM 703 CA PRO P 108 -1.058 2.262 6.578 1.00 0.00 C ATOM 704 C PRO P 108 -1.238 1.955 8.056 1.00 0.00 C ATOM 705 O PRO P 108 -0.658 2.622 8.914 1.00 0.00 O ATOM 706 CB PRO P 108 0.106 1.475 5.976 1.00 0.00 C ATOM 707 CG PRO P 108 1.076 2.492 5.483 1.00 0.00 C ATOM 708 CD PRO P 108 0.734 3.787 6.124 1.00 0.00 C ATOM 0 HA PRO P 108 -2.012 2.001 6.120 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.566 0.826 6.722 1.00 0.00 H new ATOM 0 HB3 PRO P 108 -0.235 0.834 5.163 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.096 2.200 5.731 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.024 2.576 4.398 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.282 3.938 7.054 1.00 0.00 H new ATOM 0 HD3 PRO P 108 0.964 4.634 5.478 1.00 0.00 H new ATOM 716 N PRO P 109 -2.082 0.978 8.366 1.00 0.00 N ATOM 717 CA PRO P 109 -2.245 0.466 9.726 1.00 0.00 C ATOM 718 C PRO P 109 -1.065 -0.417 10.145 1.00 0.00 C ATOM 719 O PRO P 109 -1.268 -1.628 10.360 1.00 0.00 O ATOM 720 CB PRO P 109 -3.511 -0.393 9.612 1.00 0.00 C ATOM 721 CG PRO P 109 -3.550 -0.804 8.176 1.00 0.00 C ATOM 722 CD PRO P 109 -2.996 0.345 7.416 1.00 0.00 C ATOM 723 OXT PRO P 109 0.065 0.109 10.251 1.00 0.00 O ATOM 0 HA PRO P 109 -2.302 1.263 10.467 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.465 -1.259 10.272 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.401 0.172 9.888 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -2.959 -1.705 8.010 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.569 -1.028 7.860 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.475 0.017 6.517 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.781 1.031 7.097 1.00 0.00 H new