USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: W 22 ASN :FLIP amide:sc= -4.32! C(o=-10!,f=-6!) USER MOD Set 1.2: W 29 THR OG1 : rot -91:sc= -1.65! USER MOD Single : P 104 THR OG1 : rot 180:sc= -0.66 USER MOD Single : W 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 177:sc= 0.708 USER MOD Single : W 6 SER OG : rot -90:sc= -1.01 USER MOD Single : W 9 THR OG1 : rot 86:sc= 0.024 USER MOD Single : W 11 TYR OH : rot 180:sc=-0.00132 USER MOD Single : W 12 LYS NZ :NH3+ 158:sc= -0.0765 (180deg=-0.509) USER MOD Single : W 13 THR OG1 : rot 121:sc= 1.24 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 19 TYR OH : rot 172:sc= 0.387 USER MOD Single : W 20 TYR OH : rot 180:sc= -0.0178 USER MOD Single : W 21 TYR OH : rot 180:sc= 0 USER MOD Single : W 23 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.27) USER MOD Single : W 25 THR OG1 : rot 180:sc= -0.0493 USER MOD Single : W 28 SER OG : rot -140:sc= 0 USER MOD Single : W 32 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00213) USER MOD Single : W 34 GLN : amide:sc= -0.0664 K(o=-0.066,f=-2.8!) USER MOD Single : W 37 LYS NZ :NH3+ -138:sc= -1.68 (180deg=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -2.590 -23.563 -3.178 1.00 0.00 N ATOM 2 CA GLY W 1 -2.473 -22.334 -2.361 1.00 0.00 C ATOM 3 C GLY W 1 -2.520 -21.084 -3.214 1.00 0.00 C ATOM 4 O GLY W 1 -1.707 -20.914 -4.124 1.00 0.00 O ATOM 0 H1 GLY W 1 -2.554 -24.397 -2.558 1.00 0.00 H new ATOM 0 H2 GLY W 1 -3.494 -23.553 -3.692 1.00 0.00 H new ATOM 0 H3 GLY W 1 -1.805 -23.603 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -3.281 -22.305 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -1.538 -22.357 -1.802 1.00 0.00 H new ATOM 10 N ALA W 2 -3.465 -20.207 -2.924 1.00 0.00 N ATOM 11 CA ALA W 2 -3.644 -18.998 -3.703 1.00 0.00 C ATOM 12 C ALA W 2 -3.160 -17.783 -2.923 1.00 0.00 C ATOM 13 O ALA W 2 -3.137 -17.789 -1.688 1.00 0.00 O ATOM 14 CB ALA W 2 -5.107 -18.840 -4.090 1.00 0.00 C ATOM 0 H ALA W 2 -4.122 -20.312 -2.151 1.00 0.00 H new ATOM 0 HA ALA W 2 -3.049 -19.075 -4.613 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -5.232 -17.929 -4.675 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -5.421 -19.699 -4.684 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -5.717 -18.779 -3.189 1.00 0.00 H new ATOM 20 N THR W 3 -2.762 -16.746 -3.648 1.00 0.00 N ATOM 21 CA THR W 3 -2.357 -15.494 -3.033 1.00 0.00 C ATOM 22 C THR W 3 -3.585 -14.726 -2.553 1.00 0.00 C ATOM 23 O THR W 3 -4.522 -14.482 -3.324 1.00 0.00 O ATOM 24 CB THR W 3 -1.552 -14.633 -4.030 1.00 0.00 C ATOM 25 OG1 THR W 3 -2.133 -14.741 -5.339 1.00 0.00 O ATOM 26 CG2 THR W 3 -0.093 -15.064 -4.081 1.00 0.00 C ATOM 0 H THR W 3 -2.712 -16.750 -4.667 1.00 0.00 H new ATOM 0 HA THR W 3 -1.720 -15.720 -2.178 1.00 0.00 H new ATOM 0 HB THR W 3 -1.589 -13.597 -3.692 1.00 0.00 H new ATOM 0 HG1 THR W 3 -1.656 -14.150 -5.958 1.00 0.00 H new ATOM 0 HG21 THR W 3 0.447 -14.438 -4.792 1.00 0.00 H new ATOM 0 HG22 THR W 3 0.353 -14.957 -3.092 1.00 0.00 H new ATOM 0 HG23 THR W 3 -0.032 -16.106 -4.395 1.00 0.00 H new ATOM 34 N ALA W 4 -3.605 -14.378 -1.276 1.00 0.00 N ATOM 35 CA ALA W 4 -4.715 -13.620 -0.734 1.00 0.00 C ATOM 36 C ALA W 4 -4.578 -12.157 -1.132 1.00 0.00 C ATOM 37 O ALA W 4 -3.911 -11.373 -0.450 1.00 0.00 O ATOM 38 CB ALA W 4 -4.783 -13.769 0.781 1.00 0.00 C ATOM 0 H ALA W 4 -2.873 -14.607 -0.604 1.00 0.00 H new ATOM 0 HA ALA W 4 -5.646 -14.010 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -5.624 -13.192 1.166 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -4.917 -14.820 1.038 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -3.857 -13.402 1.225 1.00 0.00 H new ATOM 44 N VAL W 5 -5.230 -11.768 -2.220 1.00 0.00 N ATOM 45 CA VAL W 5 -5.038 -10.436 -2.755 1.00 0.00 C ATOM 46 C VAL W 5 -5.854 -9.437 -1.956 1.00 0.00 C ATOM 47 O VAL W 5 -7.063 -9.272 -2.134 1.00 0.00 O ATOM 48 CB VAL W 5 -5.357 -10.355 -4.268 1.00 0.00 C ATOM 49 CG1 VAL W 5 -6.774 -10.825 -4.582 1.00 0.00 C ATOM 50 CG2 VAL W 5 -5.113 -8.945 -4.788 1.00 0.00 C ATOM 0 H VAL W 5 -5.887 -12.350 -2.740 1.00 0.00 H new ATOM 0 HA VAL W 5 -3.982 -10.184 -2.657 1.00 0.00 H new ATOM 0 HB VAL W 5 -4.680 -11.035 -4.785 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -6.953 -10.750 -5.655 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -6.892 -11.861 -4.266 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -7.491 -10.199 -4.050 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -5.342 -8.905 -5.853 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -5.753 -8.244 -4.253 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -4.069 -8.675 -4.631 1.00 0.00 H new ATOM 60 N SER W 6 -5.166 -8.835 -1.007 1.00 0.00 N ATOM 61 CA SER W 6 -5.755 -7.869 -0.115 1.00 0.00 C ATOM 62 C SER W 6 -5.839 -6.521 -0.760 1.00 0.00 C ATOM 63 O SER W 6 -5.614 -6.367 -1.962 1.00 0.00 O ATOM 64 CB SER W 6 -4.945 -7.804 1.177 1.00 0.00 C ATOM 65 OG SER W 6 -4.788 -9.101 1.733 1.00 0.00 O ATOM 0 H SER W 6 -4.175 -9.007 -0.836 1.00 0.00 H new ATOM 0 HA SER W 6 -6.772 -8.183 0.119 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.967 -7.367 0.978 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.445 -7.153 1.894 1.00 0.00 H new ATOM 0 HG SER W 6 -5.530 -9.286 2.345 1.00 0.00 H new ATOM 71 N GLU W 7 -6.155 -5.544 0.046 1.00 0.00 N ATOM 72 CA GLU W 7 -6.168 -4.210 -0.431 1.00 0.00 C ATOM 73 C GLU W 7 -4.731 -3.758 -0.450 1.00 0.00 C ATOM 74 O GLU W 7 -4.081 -3.646 0.593 1.00 0.00 O ATOM 75 CB GLU W 7 -7.020 -3.305 0.458 1.00 0.00 C ATOM 76 CG GLU W 7 -8.446 -3.798 0.672 1.00 0.00 C ATOM 77 CD GLU W 7 -9.245 -3.848 -0.613 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.762 -2.792 -1.036 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.371 -4.942 -1.198 1.00 0.00 O ATOM 0 H GLU W 7 -6.404 -5.657 1.029 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.613 -4.156 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.533 -3.206 1.428 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.055 -2.309 0.016 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.419 -4.792 1.118 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.950 -3.143 1.383 1.00 0.00 H new ATOM 86 N TRP W 8 -4.266 -3.481 -1.640 1.00 0.00 N ATOM 87 CA TRP W 8 -2.875 -3.127 -1.865 1.00 0.00 C ATOM 88 C TRP W 8 -2.844 -1.774 -2.544 1.00 0.00 C ATOM 89 O TRP W 8 -3.143 -1.630 -3.732 1.00 0.00 O ATOM 90 CB TRP W 8 -2.168 -4.136 -2.802 1.00 0.00 C ATOM 91 CG TRP W 8 -2.165 -5.580 -2.367 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.399 -6.676 -3.149 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.907 -6.082 -1.066 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.288 -7.825 -2.408 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.001 -7.485 -1.118 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.610 -5.479 0.135 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.801 -8.285 0.001 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.427 -6.271 1.239 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.522 -7.658 1.171 1.00 0.00 C ATOM 0 H TRP W 8 -4.836 -3.492 -2.486 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.361 -3.125 -0.904 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.640 -4.077 -3.783 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.133 -3.817 -2.927 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.638 -6.642 -4.202 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.401 -8.775 -2.762 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.523 -4.405 0.206 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.865 -9.361 -0.059 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.203 -5.806 2.188 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.371 -8.245 2.065 1.00 0.00 H new ATOM 110 N THR W 9 -2.518 -0.777 -1.741 1.00 0.00 N ATOM 111 CA THR W 9 -2.589 0.606 -2.152 1.00 0.00 C ATOM 112 C THR W 9 -1.223 1.117 -2.583 1.00 0.00 C ATOM 113 O THR W 9 -0.194 0.525 -2.266 1.00 0.00 O ATOM 114 CB THR W 9 -3.088 1.477 -0.991 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.129 0.796 -0.273 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.605 2.809 -1.490 1.00 0.00 C ATOM 0 H THR W 9 -2.196 -0.909 -0.782 1.00 0.00 H new ATOM 0 HA THR W 9 -3.280 0.666 -2.993 1.00 0.00 H new ATOM 0 HB THR W 9 -2.245 1.661 -0.324 1.00 0.00 H new ATOM 0 HG1 THR W 9 -3.730 0.209 0.403 1.00 0.00 H new ATOM 0 HG21 THR W 9 -3.952 3.404 -0.645 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.804 3.341 -2.004 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.432 2.643 -2.180 1.00 0.00 H new ATOM 124 N GLU W 10 -1.243 2.221 -3.295 1.00 0.00 N ATOM 125 CA GLU W 10 -0.042 2.912 -3.713 1.00 0.00 C ATOM 126 C GLU W 10 0.066 4.249 -2.980 1.00 0.00 C ATOM 127 O GLU W 10 -0.864 5.055 -3.001 1.00 0.00 O ATOM 128 CB GLU W 10 -0.087 3.139 -5.225 1.00 0.00 C ATOM 129 CG GLU W 10 -1.246 4.020 -5.669 1.00 0.00 C ATOM 130 CD GLU W 10 -1.172 4.404 -7.126 1.00 0.00 C ATOM 131 OE1 GLU W 10 -0.567 5.450 -7.436 1.00 0.00 O ATOM 132 OE2 GLU W 10 -1.747 3.678 -7.962 1.00 0.00 O ATOM 0 H GLU W 10 -2.104 2.671 -3.605 1.00 0.00 H new ATOM 0 HA GLU W 10 0.832 2.308 -3.469 1.00 0.00 H new ATOM 0 HB2 GLU W 10 0.850 3.595 -5.545 1.00 0.00 H new ATOM 0 HB3 GLU W 10 -0.160 2.175 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -2.184 3.497 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -1.261 4.925 -5.061 1.00 0.00 H new ATOM 139 N TYR W 11 1.171 4.469 -2.298 1.00 0.00 N ATOM 140 CA TYR W 11 1.418 5.757 -1.676 1.00 0.00 C ATOM 141 C TYR W 11 2.811 6.247 -2.018 1.00 0.00 C ATOM 142 O TYR W 11 3.814 5.663 -1.604 1.00 0.00 O ATOM 143 CB TYR W 11 1.186 5.699 -0.157 1.00 0.00 C ATOM 144 CG TYR W 11 -0.286 5.750 0.203 1.00 0.00 C ATOM 145 CD1 TYR W 11 -1.001 6.924 0.036 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.975 4.631 0.651 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.343 6.988 0.309 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.326 4.686 0.913 1.00 0.00 C ATOM 149 CZ TYR W 11 -3.012 5.868 0.743 1.00 0.00 C ATOM 150 OH TYR W 11 -4.359 5.924 1.005 1.00 0.00 O ATOM 0 H TYR W 11 1.909 3.779 -2.160 1.00 0.00 H new ATOM 0 HA TYR W 11 0.703 6.477 -2.075 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.623 4.783 0.240 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.703 6.532 0.319 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.491 7.808 -0.317 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.443 3.702 0.796 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.875 7.919 0.183 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.847 3.803 1.252 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.672 5.044 1.301 1.00 0.00 H new ATOM 160 N LYS W 12 2.853 7.308 -2.813 1.00 0.00 N ATOM 161 CA LYS W 12 4.106 7.914 -3.224 1.00 0.00 C ATOM 162 C LYS W 12 4.536 8.924 -2.177 1.00 0.00 C ATOM 163 O LYS W 12 3.910 9.971 -2.010 1.00 0.00 O ATOM 164 CB LYS W 12 3.965 8.610 -4.585 1.00 0.00 C ATOM 165 CG LYS W 12 5.191 9.427 -4.983 1.00 0.00 C ATOM 166 CD LYS W 12 6.360 8.548 -5.400 1.00 0.00 C ATOM 167 CE LYS W 12 6.197 8.009 -6.815 1.00 0.00 C ATOM 168 NZ LYS W 12 6.159 9.099 -7.826 1.00 0.00 N ATOM 0 H LYS W 12 2.023 7.768 -3.188 1.00 0.00 H new ATOM 0 HA LYS W 12 4.857 7.130 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.776 7.858 -5.351 1.00 0.00 H new ATOM 0 HB3 LYS W 12 3.094 9.265 -4.560 1.00 0.00 H new ATOM 0 HG2 LYS W 12 4.929 10.094 -5.805 1.00 0.00 H new ATOM 0 HG3 LYS W 12 5.493 10.056 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS W 12 7.285 9.121 -5.335 1.00 0.00 H new ATOM 0 HD3 LYS W 12 6.452 7.714 -4.704 1.00 0.00 H new ATOM 0 HE2 LYS W 12 7.021 7.332 -7.042 1.00 0.00 H new ATOM 0 HE3 LYS W 12 5.279 7.425 -6.877 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 6.420 8.718 -8.758 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.199 9.497 -7.871 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 6.831 9.845 -7.557 1.00 0.00 H new ATOM 182 N THR W 13 5.584 8.592 -1.459 1.00 0.00 N ATOM 183 CA THR W 13 6.060 9.432 -0.384 1.00 0.00 C ATOM 184 C THR W 13 7.081 10.444 -0.907 1.00 0.00 C ATOM 185 O THR W 13 7.496 10.374 -2.070 1.00 0.00 O ATOM 186 CB THR W 13 6.668 8.565 0.737 1.00 0.00 C ATOM 187 OG1 THR W 13 7.909 7.991 0.296 1.00 0.00 O ATOM 188 CG2 THR W 13 5.701 7.441 1.119 1.00 0.00 C ATOM 0 H THR W 13 6.126 7.740 -1.601 1.00 0.00 H new ATOM 0 HA THR W 13 5.217 9.987 0.029 1.00 0.00 H new ATOM 0 HB THR W 13 6.848 9.198 1.606 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.633 8.282 0.889 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.141 6.836 1.911 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.763 7.872 1.470 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.509 6.814 0.248 1.00 0.00 H new ATOM 196 N ALA W 14 7.488 11.375 -0.047 1.00 0.00 N ATOM 197 CA ALA W 14 8.421 12.435 -0.429 1.00 0.00 C ATOM 198 C ALA W 14 9.784 11.871 -0.812 1.00 0.00 C ATOM 199 O ALA W 14 10.620 12.566 -1.393 1.00 0.00 O ATOM 200 CB ALA W 14 8.567 13.435 0.704 1.00 0.00 C ATOM 0 H ALA W 14 7.184 11.417 0.926 1.00 0.00 H new ATOM 0 HA ALA W 14 8.013 12.940 -1.304 1.00 0.00 H new ATOM 0 HB1 ALA W 14 9.264 14.220 0.409 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.596 13.877 0.927 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.947 12.927 1.591 1.00 0.00 H new ATOM 206 N ASP W 15 9.993 10.607 -0.494 1.00 0.00 N ATOM 207 CA ASP W 15 11.250 9.935 -0.785 1.00 0.00 C ATOM 208 C ASP W 15 11.300 9.520 -2.248 1.00 0.00 C ATOM 209 O ASP W 15 12.358 9.178 -2.774 1.00 0.00 O ATOM 210 CB ASP W 15 11.406 8.699 0.100 1.00 0.00 C ATOM 211 CG ASP W 15 11.061 8.980 1.545 1.00 0.00 C ATOM 212 OD1 ASP W 15 11.935 9.470 2.288 1.00 0.00 O ATOM 213 OD2 ASP W 15 9.898 8.737 1.937 1.00 0.00 O ATOM 0 H ASP W 15 9.302 10.018 -0.029 1.00 0.00 H new ATOM 0 HA ASP W 15 12.066 10.628 -0.581 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.764 7.902 -0.276 1.00 0.00 H new ATOM 0 HB3 ASP W 15 12.432 8.338 0.038 1.00 0.00 H new ATOM 218 N GLY W 16 10.146 9.561 -2.906 1.00 0.00 N ATOM 219 CA GLY W 16 10.059 9.105 -4.275 1.00 0.00 C ATOM 220 C GLY W 16 9.963 7.600 -4.343 1.00 0.00 C ATOM 221 O GLY W 16 10.454 6.971 -5.280 1.00 0.00 O ATOM 0 H GLY W 16 9.270 9.903 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY W 16 9.187 9.550 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.935 9.442 -4.830 1.00 0.00 H new ATOM 225 N LYS W 17 9.326 7.024 -3.337 1.00 0.00 N ATOM 226 CA LYS W 17 9.183 5.581 -3.246 1.00 0.00 C ATOM 227 C LYS W 17 7.706 5.208 -3.232 1.00 0.00 C ATOM 228 O LYS W 17 6.913 5.827 -2.518 1.00 0.00 O ATOM 229 CB LYS W 17 9.869 5.066 -1.973 1.00 0.00 C ATOM 230 CG LYS W 17 10.130 3.563 -1.963 1.00 0.00 C ATOM 231 CD LYS W 17 11.217 3.179 -2.957 1.00 0.00 C ATOM 232 CE LYS W 17 11.677 1.742 -2.759 1.00 0.00 C ATOM 233 NZ LYS W 17 12.820 1.398 -3.647 1.00 0.00 N ATOM 0 H LYS W 17 8.897 7.538 -2.567 1.00 0.00 H new ATOM 0 HA LYS W 17 9.657 5.120 -4.113 1.00 0.00 H new ATOM 0 HB2 LYS W 17 10.818 5.588 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.250 5.321 -1.113 1.00 0.00 H new ATOM 0 HG2 LYS W 17 10.425 3.250 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS W 17 9.210 3.031 -2.205 1.00 0.00 H new ATOM 0 HD2 LYS W 17 10.842 3.305 -3.973 1.00 0.00 H new ATOM 0 HD3 LYS W 17 12.067 3.852 -2.845 1.00 0.00 H new ATOM 0 HE2 LYS W 17 11.968 1.594 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS W 17 10.847 1.064 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 13.103 0.411 -3.482 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 12.535 1.515 -4.640 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 13.622 2.028 -3.441 1.00 0.00 H new ATOM 247 N THR W 18 7.336 4.230 -4.041 1.00 0.00 N ATOM 248 CA THR W 18 5.977 3.722 -4.040 1.00 0.00 C ATOM 249 C THR W 18 5.845 2.593 -3.027 1.00 0.00 C ATOM 250 O THR W 18 6.277 1.469 -3.285 1.00 0.00 O ATOM 251 CB THR W 18 5.565 3.202 -5.437 1.00 0.00 C ATOM 252 OG1 THR W 18 5.615 4.268 -6.401 1.00 0.00 O ATOM 253 CG2 THR W 18 4.169 2.591 -5.419 1.00 0.00 C ATOM 0 H THR W 18 7.959 3.772 -4.707 1.00 0.00 H new ATOM 0 HA THR W 18 5.316 4.546 -3.770 1.00 0.00 H new ATOM 0 HB THR W 18 6.273 2.423 -5.719 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.354 3.926 -7.281 1.00 0.00 H new ATOM 0 HG21 THR W 18 3.914 2.237 -6.418 1.00 0.00 H new ATOM 0 HG22 THR W 18 4.147 1.754 -4.721 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.446 3.344 -5.106 1.00 0.00 H new ATOM 261 N TYR W 19 5.287 2.896 -1.869 1.00 0.00 N ATOM 262 CA TYR W 19 5.063 1.864 -0.883 1.00 0.00 C ATOM 263 C TYR W 19 3.617 1.393 -0.965 1.00 0.00 C ATOM 264 O TYR W 19 2.735 2.133 -1.418 1.00 0.00 O ATOM 265 CB TYR W 19 5.447 2.348 0.537 1.00 0.00 C ATOM 266 CG TYR W 19 4.354 3.037 1.357 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.290 2.317 1.901 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.396 4.412 1.615 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.322 2.937 2.656 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.429 5.030 2.379 1.00 0.00 C ATOM 271 CZ TYR W 19 2.392 4.286 2.895 1.00 0.00 C ATOM 272 OH TYR W 19 1.419 4.883 3.661 1.00 0.00 O ATOM 0 H TYR W 19 4.987 3.831 -1.595 1.00 0.00 H new ATOM 0 HA TYR W 19 5.711 1.014 -1.097 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.803 1.487 1.103 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.286 3.038 0.444 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.225 1.253 1.726 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.203 5.002 1.207 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.504 2.360 3.062 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.485 6.091 2.571 1.00 0.00 H new ATOM 0 HH TYR W 19 1.673 5.811 3.848 1.00 0.00 H new ATOM 282 N TYR W 20 3.378 0.171 -0.527 1.00 0.00 N ATOM 283 CA TYR W 20 2.039 -0.387 -0.519 1.00 0.00 C ATOM 284 C TYR W 20 1.569 -0.467 0.914 1.00 0.00 C ATOM 285 O TYR W 20 2.318 -0.860 1.804 1.00 0.00 O ATOM 286 CB TYR W 20 1.979 -1.800 -1.127 1.00 0.00 C ATOM 287 CG TYR W 20 2.668 -1.970 -2.469 1.00 0.00 C ATOM 288 CD1 TYR W 20 4.058 -2.040 -2.582 1.00 0.00 C ATOM 289 CD2 TYR W 20 1.912 -2.082 -3.627 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.662 -2.208 -3.811 1.00 0.00 C ATOM 291 CE2 TYR W 20 2.512 -2.256 -4.859 1.00 0.00 C ATOM 292 CZ TYR W 20 3.887 -2.316 -4.948 1.00 0.00 C ATOM 293 OH TYR W 20 4.488 -2.499 -6.176 1.00 0.00 O ATOM 0 H TYR W 20 4.098 -0.457 -0.170 1.00 0.00 H new ATOM 0 HA TYR W 20 1.406 0.261 -1.125 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.425 -2.499 -0.419 1.00 0.00 H new ATOM 0 HB3 TYR W 20 0.932 -2.083 -1.238 1.00 0.00 H new ATOM 0 HD1 TYR W 20 4.669 -1.962 -1.695 1.00 0.00 H new ATOM 0 HD2 TYR W 20 0.835 -2.032 -3.564 1.00 0.00 H new ATOM 0 HE1 TYR W 20 5.739 -2.255 -3.883 1.00 0.00 H new ATOM 0 HE2 TYR W 20 1.907 -2.345 -5.749 1.00 0.00 H new ATOM 0 HH TYR W 20 3.800 -2.556 -6.872 1.00 0.00 H new ATOM 303 N TYR W 21 0.343 -0.089 1.161 1.00 0.00 N ATOM 304 CA TYR W 21 -0.166 -0.160 2.507 1.00 0.00 C ATOM 305 C TYR W 21 -1.333 -1.116 2.544 1.00 0.00 C ATOM 306 O TYR W 21 -2.310 -0.973 1.802 1.00 0.00 O ATOM 307 CB TYR W 21 -0.565 1.219 3.017 1.00 0.00 C ATOM 308 CG TYR W 21 -0.356 1.415 4.508 1.00 0.00 C ATOM 309 CD1 TYR W 21 0.934 1.549 5.067 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.453 1.524 5.360 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.098 1.768 6.416 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.279 1.755 6.705 1.00 0.00 C ATOM 313 CZ TYR W 21 -0.009 1.875 7.231 1.00 0.00 C ATOM 314 OH TYR W 21 0.155 2.109 8.577 1.00 0.00 O ATOM 0 H TYR W 21 -0.312 0.265 0.464 1.00 0.00 H new ATOM 0 HA TYR W 21 0.618 -0.529 3.168 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.009 1.973 2.479 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.616 1.391 2.783 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.802 1.479 4.428 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.451 1.426 4.960 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.090 1.856 6.834 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -2.140 1.843 7.352 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.723 2.159 9.010 1.00 0.00 H new ATOM 324 N ASN W 22 -1.196 -2.106 3.395 1.00 0.00 N ATOM 325 CA ASN W 22 -2.107 -3.221 3.445 1.00 0.00 C ATOM 326 C ASN W 22 -3.318 -2.836 4.258 1.00 0.00 C ATOM 327 O ASN W 22 -3.223 -2.677 5.471 1.00 0.00 O ATOM 328 CB ASN W 22 -1.441 -4.419 4.138 1.00 0.00 C ATOM 329 CG ASN W 22 -0.127 -4.884 3.522 1.00 0.00 C ATOM 330 OD1 ASN W 22 0.532 -4.018 2.776 1.00 0.00 O flip ATOM 331 ND2 ASN W 22 0.274 -6.032 3.700 1.00 0.00 N flip ATOM 0 H ASN W 22 -0.441 -2.159 4.078 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.388 -3.487 2.426 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -1.262 -4.160 5.181 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -2.141 -5.255 4.133 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -0.262 -6.675 4.283 1.00 0.00 H new ATOM 0 HD22 ASN W 22 1.143 -6.342 3.264 1.00 0.00 H new ATOM 338 N ASN W 23 -4.458 -2.687 3.621 1.00 0.00 N ATOM 339 CA ASN W 23 -5.672 -2.445 4.377 1.00 0.00 C ATOM 340 C ASN W 23 -6.085 -3.755 5.065 1.00 0.00 C ATOM 341 O ASN W 23 -6.944 -3.770 5.939 1.00 0.00 O ATOM 342 CB ASN W 23 -6.797 -1.932 3.466 1.00 0.00 C ATOM 343 CG ASN W 23 -8.102 -1.671 4.212 1.00 0.00 C ATOM 344 OD1 ASN W 23 -8.939 -2.561 4.354 1.00 0.00 O ATOM 345 ND2 ASN W 23 -8.296 -0.441 4.662 1.00 0.00 N ATOM 0 H ASN W 23 -4.573 -2.727 2.608 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.487 -1.675 5.126 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.472 -1.011 2.982 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -6.977 -2.661 2.676 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -9.163 -0.206 5.145 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -7.579 0.271 4.526 1.00 0.00 H new ATOM 352 N ARG W 24 -5.403 -4.845 4.667 1.00 0.00 N ATOM 353 CA ARG W 24 -5.683 -6.205 5.146 1.00 0.00 C ATOM 354 C ARG W 24 -5.776 -6.273 6.675 1.00 0.00 C ATOM 355 O ARG W 24 -6.860 -6.234 7.239 1.00 0.00 O ATOM 356 CB ARG W 24 -4.597 -7.168 4.646 1.00 0.00 C ATOM 357 CG ARG W 24 -4.756 -8.599 5.137 1.00 0.00 C ATOM 358 CD ARG W 24 -3.603 -9.471 4.668 1.00 0.00 C ATOM 359 NE ARG W 24 -3.541 -10.743 5.393 1.00 0.00 N ATOM 360 CZ ARG W 24 -2.911 -11.829 4.944 1.00 0.00 C ATOM 361 NH1 ARG W 24 -2.395 -11.853 3.721 1.00 0.00 N ATOM 362 NH2 ARG W 24 -2.816 -12.903 5.716 1.00 0.00 N ATOM 0 H ARG W 24 -4.635 -4.802 3.997 1.00 0.00 H new ATOM 0 HA ARG W 24 -6.653 -6.500 4.746 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.601 -7.168 3.556 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -3.623 -6.794 4.961 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -4.804 -8.610 6.226 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.698 -9.009 4.772 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -3.709 -9.668 3.601 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -2.665 -8.933 4.801 1.00 0.00 H new ATOM 0 HE ARG W 24 -4.009 -10.801 6.297 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -2.479 -11.036 3.116 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -1.915 -12.688 3.386 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -3.224 -12.897 6.651 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -2.335 -13.735 5.375 1.00 0.00 H new ATOM 376 N THR W 25 -4.632 -6.408 7.336 1.00 0.00 N ATOM 377 CA THR W 25 -4.572 -6.390 8.793 1.00 0.00 C ATOM 378 C THR W 25 -4.121 -5.023 9.277 1.00 0.00 C ATOM 379 O THR W 25 -3.644 -4.872 10.403 1.00 0.00 O ATOM 380 CB THR W 25 -3.593 -7.460 9.304 1.00 0.00 C ATOM 381 OG1 THR W 25 -2.491 -7.573 8.392 1.00 0.00 O ATOM 382 CG2 THR W 25 -4.280 -8.807 9.449 1.00 0.00 C ATOM 0 H THR W 25 -3.727 -6.532 6.882 1.00 0.00 H new ATOM 0 HA THR W 25 -5.568 -6.604 9.181 1.00 0.00 H new ATOM 0 HB THR W 25 -3.232 -7.156 10.286 1.00 0.00 H new ATOM 0 HG1 THR W 25 -1.865 -8.253 8.718 1.00 0.00 H new ATOM 0 HG21 THR W 25 -3.563 -9.544 9.812 1.00 0.00 H new ATOM 0 HG22 THR W 25 -5.103 -8.721 10.159 1.00 0.00 H new ATOM 0 HG23 THR W 25 -4.667 -9.124 8.481 1.00 0.00 H new ATOM 390 N LEU W 26 -4.298 -4.024 8.411 1.00 0.00 N ATOM 391 CA LEU W 26 -3.693 -2.713 8.608 1.00 0.00 C ATOM 392 C LEU W 26 -2.181 -2.884 8.683 1.00 0.00 C ATOM 393 O LEU W 26 -1.516 -2.432 9.616 1.00 0.00 O ATOM 394 CB LEU W 26 -4.246 -2.025 9.858 1.00 0.00 C ATOM 395 CG LEU W 26 -4.864 -0.646 9.617 1.00 0.00 C ATOM 396 CD1 LEU W 26 -5.413 -0.056 10.908 1.00 0.00 C ATOM 397 CD2 LEU W 26 -3.839 0.287 8.992 1.00 0.00 C ATOM 0 H LEU W 26 -4.859 -4.102 7.563 1.00 0.00 H new ATOM 0 HA LEU W 26 -3.941 -2.066 7.767 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -5.000 -2.671 10.306 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -3.440 -1.923 10.585 1.00 0.00 H new ATOM 0 HG LEU W 26 -5.698 -0.762 8.925 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -5.846 0.924 10.705 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -6.181 -0.715 11.312 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -4.606 0.047 11.633 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -4.291 1.265 8.825 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -2.985 0.391 9.662 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -3.505 -0.125 8.040 1.00 0.00 H new ATOM 409 N GLU W 27 -1.665 -3.563 7.675 1.00 0.00 N ATOM 410 CA GLU W 27 -0.258 -3.906 7.583 1.00 0.00 C ATOM 411 C GLU W 27 0.415 -2.947 6.602 1.00 0.00 C ATOM 412 O GLU W 27 -0.260 -2.248 5.851 1.00 0.00 O ATOM 413 CB GLU W 27 -0.122 -5.360 7.087 1.00 0.00 C ATOM 414 CG GLU W 27 1.312 -5.862 6.980 1.00 0.00 C ATOM 415 CD GLU W 27 2.092 -5.737 8.279 1.00 0.00 C ATOM 416 OE1 GLU W 27 2.713 -4.677 8.500 1.00 0.00 O ATOM 417 OE2 GLU W 27 2.088 -6.699 9.081 1.00 0.00 O ATOM 0 H GLU W 27 -2.219 -3.896 6.886 1.00 0.00 H new ATOM 0 HA GLU W 27 0.220 -3.821 8.559 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.672 -6.014 7.764 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.596 -5.442 6.109 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.302 -6.907 6.670 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.828 -5.303 6.199 1.00 0.00 H new ATOM 424 N SER W 28 1.725 -2.863 6.635 1.00 0.00 N ATOM 425 CA SER W 28 2.436 -2.086 5.646 1.00 0.00 C ATOM 426 C SER W 28 3.295 -2.988 4.774 1.00 0.00 C ATOM 427 O SER W 28 3.722 -4.054 5.208 1.00 0.00 O ATOM 428 CB SER W 28 3.295 -1.032 6.320 1.00 0.00 C ATOM 429 OG SER W 28 4.230 -1.628 7.210 1.00 0.00 O ATOM 0 H SER W 28 2.316 -3.319 7.330 1.00 0.00 H new ATOM 0 HA SER W 28 1.705 -1.586 5.011 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.826 -0.453 5.564 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.660 -0.336 6.867 1.00 0.00 H new ATOM 0 HG SER W 28 4.301 -1.084 8.022 1.00 0.00 H new ATOM 435 N THR W 29 3.570 -2.541 3.561 1.00 0.00 N ATOM 436 CA THR W 29 4.512 -3.210 2.687 1.00 0.00 C ATOM 437 C THR W 29 5.277 -2.185 1.892 1.00 0.00 C ATOM 438 O THR W 29 4.728 -1.491 1.051 1.00 0.00 O ATOM 439 CB THR W 29 3.831 -4.182 1.713 1.00 0.00 C ATOM 440 OG1 THR W 29 2.627 -3.607 1.200 1.00 0.00 O ATOM 441 CG2 THR W 29 3.545 -5.492 2.402 1.00 0.00 C ATOM 0 H THR W 29 3.147 -1.706 3.157 1.00 0.00 H new ATOM 0 HA THR W 29 5.179 -3.790 3.324 1.00 0.00 H new ATOM 0 HB THR W 29 4.503 -4.372 0.876 1.00 0.00 H new ATOM 0 HG1 THR W 29 1.874 -3.856 1.776 1.00 0.00 H new ATOM 0 HG21 THR W 29 3.062 -6.174 1.702 1.00 0.00 H new ATOM 0 HG22 THR W 29 4.480 -5.932 2.750 1.00 0.00 H new ATOM 0 HG23 THR W 29 2.886 -5.319 3.253 1.00 0.00 H new ATOM 449 N TRP W 30 6.546 -2.098 2.165 1.00 0.00 N ATOM 450 CA TRP W 30 7.382 -1.096 1.527 1.00 0.00 C ATOM 451 C TRP W 30 7.560 -1.438 0.058 1.00 0.00 C ATOM 452 O TRP W 30 7.397 -0.584 -0.811 1.00 0.00 O ATOM 453 CB TRP W 30 8.718 -1.019 2.232 1.00 0.00 C ATOM 454 CG TRP W 30 8.836 0.125 3.200 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.460 0.159 4.523 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.374 1.417 2.906 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.818 1.364 5.070 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.369 2.154 4.099 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.879 2.009 1.748 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.859 3.457 4.168 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.353 3.304 1.813 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.347 4.013 3.021 1.00 0.00 C ATOM 0 H TRP W 30 7.035 -2.704 2.824 1.00 0.00 H new ATOM 0 HA TRP W 30 6.902 -0.120 1.597 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.889 -1.953 2.767 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.507 -0.931 1.485 1.00 0.00 H new ATOM 0 HD1 TRP W 30 7.960 -0.640 5.049 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.693 1.629 6.047 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.899 1.463 0.816 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 9.853 4.008 5.097 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.734 3.777 0.920 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.736 5.020 3.045 1.00 0.00 H new ATOM 473 N GLU W 31 7.907 -2.687 -0.217 1.00 0.00 N ATOM 474 CA GLU W 31 7.841 -3.202 -1.573 1.00 0.00 C ATOM 475 C GLU W 31 6.635 -4.129 -1.722 1.00 0.00 C ATOM 476 O GLU W 31 5.793 -4.195 -0.824 1.00 0.00 O ATOM 477 CB GLU W 31 9.136 -3.903 -1.966 1.00 0.00 C ATOM 478 CG GLU W 31 9.496 -5.095 -1.099 1.00 0.00 C ATOM 479 CD GLU W 31 10.723 -5.823 -1.612 1.00 0.00 C ATOM 480 OE1 GLU W 31 11.849 -5.342 -1.380 1.00 0.00 O ATOM 481 OE2 GLU W 31 10.564 -6.879 -2.258 1.00 0.00 O ATOM 0 H GLU W 31 8.235 -3.358 0.478 1.00 0.00 H new ATOM 0 HA GLU W 31 7.716 -2.362 -2.256 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.055 -4.234 -3.001 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.952 -3.181 -1.925 1.00 0.00 H new ATOM 0 HG2 GLU W 31 9.675 -4.759 -0.078 1.00 0.00 H new ATOM 0 HG3 GLU W 31 8.653 -5.785 -1.064 1.00 0.00 H new ATOM 488 N LYS W 32 6.556 -4.833 -2.851 1.00 0.00 N ATOM 489 CA LYS W 32 5.401 -5.666 -3.182 1.00 0.00 C ATOM 490 C LYS W 32 5.086 -6.687 -2.090 1.00 0.00 C ATOM 491 O LYS W 32 5.969 -7.406 -1.623 1.00 0.00 O ATOM 492 CB LYS W 32 5.633 -6.414 -4.498 1.00 0.00 C ATOM 493 CG LYS W 32 6.253 -5.577 -5.603 1.00 0.00 C ATOM 494 CD LYS W 32 6.083 -6.243 -6.962 1.00 0.00 C ATOM 495 CE LYS W 32 6.483 -7.716 -6.947 1.00 0.00 C ATOM 496 NZ LYS W 32 7.913 -7.923 -6.596 1.00 0.00 N ATOM 0 H LYS W 32 7.289 -4.842 -3.560 1.00 0.00 H new ATOM 0 HA LYS W 32 4.552 -4.989 -3.276 1.00 0.00 H new ATOM 0 HB2 LYS W 32 6.278 -7.271 -4.304 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.679 -6.807 -4.850 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.790 -4.590 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS W 32 7.313 -5.428 -5.398 1.00 0.00 H new ATOM 0 HD2 LYS W 32 5.043 -6.156 -7.278 1.00 0.00 H new ATOM 0 HD3 LYS W 32 6.686 -5.714 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS W 32 5.857 -8.250 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS W 32 6.288 -8.150 -7.928 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 8.132 -8.939 -6.618 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 8.515 -7.424 -7.282 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 8.094 -7.550 -5.642 1.00 0.00 H new ATOM 510 N PRO W 33 3.818 -6.738 -1.666 1.00 0.00 N ATOM 511 CA PRO W 33 3.310 -7.778 -0.765 1.00 0.00 C ATOM 512 C PRO W 33 3.483 -9.181 -1.348 1.00 0.00 C ATOM 513 O PRO W 33 3.486 -9.362 -2.566 1.00 0.00 O ATOM 514 CB PRO W 33 1.811 -7.449 -0.632 1.00 0.00 C ATOM 515 CG PRO W 33 1.514 -6.488 -1.726 1.00 0.00 C ATOM 516 CD PRO W 33 2.787 -5.755 -2.005 1.00 0.00 C ATOM 0 HA PRO W 33 3.846 -7.783 0.184 1.00 0.00 H new ATOM 0 HB2 PRO W 33 1.203 -8.349 -0.725 1.00 0.00 H new ATOM 0 HB3 PRO W 33 1.590 -7.014 0.343 1.00 0.00 H new ATOM 0 HG2 PRO W 33 1.164 -7.010 -2.616 1.00 0.00 H new ATOM 0 HG3 PRO W 33 0.725 -5.796 -1.431 1.00 0.00 H new ATOM 0 HD2 PRO W 33 2.853 -5.445 -3.048 1.00 0.00 H new ATOM 0 HD3 PRO W 33 2.874 -4.854 -1.398 1.00 0.00 H new ATOM 524 N GLN W 34 3.612 -10.171 -0.466 1.00 0.00 N ATOM 525 CA GLN W 34 3.724 -11.567 -0.880 1.00 0.00 C ATOM 526 C GLN W 34 2.437 -12.020 -1.581 1.00 0.00 C ATOM 527 O GLN W 34 2.455 -12.879 -2.464 1.00 0.00 O ATOM 528 CB GLN W 34 3.986 -12.447 0.350 1.00 0.00 C ATOM 529 CG GLN W 34 4.183 -13.923 0.028 1.00 0.00 C ATOM 530 CD GLN W 34 5.578 -14.253 -0.489 1.00 0.00 C ATOM 531 OE1 GLN W 34 6.241 -13.432 -1.120 1.00 0.00 O ATOM 532 NE2 GLN W 34 6.030 -15.472 -0.223 1.00 0.00 N ATOM 0 H GLN W 34 3.642 -10.030 0.544 1.00 0.00 H new ATOM 0 HA GLN W 34 4.554 -11.664 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN W 34 4.872 -12.077 0.866 1.00 0.00 H new ATOM 0 HB3 GLN W 34 3.149 -12.345 1.041 1.00 0.00 H new ATOM 0 HG2 GLN W 34 3.988 -14.511 0.925 1.00 0.00 H new ATOM 0 HG3 GLN W 34 3.447 -14.225 -0.717 1.00 0.00 H new ATOM 0 HE21 GLN W 34 5.452 -16.127 0.303 1.00 0.00 H new ATOM 0 HE22 GLN W 34 6.956 -15.754 -0.545 1.00 0.00 H new ATOM 541 N GLU W 35 1.328 -11.395 -1.196 1.00 0.00 N ATOM 542 CA GLU W 35 0.001 -11.767 -1.679 1.00 0.00 C ATOM 543 C GLU W 35 -0.473 -10.802 -2.775 1.00 0.00 C ATOM 544 O GLU W 35 -1.673 -10.621 -2.997 1.00 0.00 O ATOM 545 CB GLU W 35 -0.977 -11.748 -0.504 1.00 0.00 C ATOM 546 CG GLU W 35 -0.532 -12.594 0.680 1.00 0.00 C ATOM 547 CD GLU W 35 -0.496 -14.078 0.374 1.00 0.00 C ATOM 548 OE1 GLU W 35 -1.551 -14.739 0.506 1.00 0.00 O ATOM 549 OE2 GLU W 35 0.583 -14.595 0.036 1.00 0.00 O ATOM 0 H GLU W 35 1.324 -10.615 -0.539 1.00 0.00 H new ATOM 0 HA GLU W 35 0.045 -12.767 -2.109 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -1.112 -10.718 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -1.949 -12.102 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU W 35 0.460 -12.271 0.997 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -1.207 -12.419 1.518 1.00 0.00 H new ATOM 556 N LEU W 36 0.479 -10.179 -3.444 1.00 0.00 N ATOM 557 CA LEU W 36 0.195 -9.257 -4.528 1.00 0.00 C ATOM 558 C LEU W 36 -0.158 -10.039 -5.797 1.00 0.00 C ATOM 559 O LEU W 36 0.690 -10.743 -6.352 1.00 0.00 O ATOM 560 CB LEU W 36 1.430 -8.366 -4.738 1.00 0.00 C ATOM 561 CG LEU W 36 1.249 -7.041 -5.513 1.00 0.00 C ATOM 562 CD1 LEU W 36 0.769 -7.277 -6.939 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.296 -6.119 -4.776 1.00 0.00 C ATOM 0 H LEU W 36 1.473 -10.298 -3.251 1.00 0.00 H new ATOM 0 HA LEU W 36 -0.661 -8.627 -4.285 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.838 -8.125 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.183 -8.957 -5.260 1.00 0.00 H new ATOM 0 HG LEU W 36 2.227 -6.563 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU W 36 0.655 -6.320 -7.448 1.00 0.00 H new ATOM 0 HD12 LEU W 36 1.498 -7.887 -7.472 1.00 0.00 H new ATOM 0 HD13 LEU W 36 -0.190 -7.794 -6.919 1.00 0.00 H new ATOM 0 HD21 LEU W 36 0.181 -5.191 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU W 36 -0.675 -6.605 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.696 -5.898 -3.786 1.00 0.00 H new ATOM 575 N LYS W 37 -1.416 -9.906 -6.223 1.00 0.00 N ATOM 576 CA LYS W 37 -1.936 -10.558 -7.433 1.00 0.00 C ATOM 577 C LYS W 37 -2.171 -12.050 -7.197 1.00 0.00 C ATOM 578 O LYS W 37 -1.212 -12.841 -7.282 1.00 0.00 O ATOM 579 CB LYS W 37 -1.005 -10.330 -8.638 1.00 0.00 C ATOM 580 CG LYS W 37 -1.528 -10.907 -9.949 1.00 0.00 C ATOM 581 CD LYS W 37 -2.866 -10.302 -10.366 1.00 0.00 C ATOM 582 CE LYS W 37 -2.736 -8.869 -10.879 1.00 0.00 C ATOM 583 NZ LYS W 37 -2.403 -7.900 -9.800 1.00 0.00 N ATOM 584 OXT LYS W 37 -3.328 -12.427 -6.931 1.00 0.00 O ATOM 0 H LYS W 37 -2.110 -9.339 -5.736 1.00 0.00 H new ATOM 0 HA LYS W 37 -2.897 -10.099 -7.666 1.00 0.00 H new ATOM 0 HB2 LYS W 37 -0.846 -9.259 -8.763 1.00 0.00 H new ATOM 0 HB3 LYS W 37 -0.033 -10.773 -8.421 1.00 0.00 H new ATOM 0 HG2 LYS W 37 -0.794 -10.733 -10.736 1.00 0.00 H new ATOM 0 HG3 LYS W 37 -1.638 -11.987 -9.848 1.00 0.00 H new ATOM 0 HD2 LYS W 37 -3.313 -10.922 -11.143 1.00 0.00 H new ATOM 0 HD3 LYS W 37 -3.547 -10.318 -9.515 1.00 0.00 H new ATOM 0 HE2 LYS W 37 -1.963 -8.831 -11.647 1.00 0.00 H new ATOM 0 HE3 LYS W 37 -3.671 -8.571 -11.353 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 -2.966 -7.034 -9.925 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 -2.619 -8.323 -8.875 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 -1.391 -7.664 -9.845 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -9.683 11.844 1.240 1.00 0.00 N ATOM 600 CA PRO P 103 -9.143 11.719 2.599 1.00 0.00 C ATOM 601 C PRO P 103 -7.613 11.759 2.640 1.00 0.00 C ATOM 602 O PRO P 103 -6.952 11.939 1.615 1.00 0.00 O ATOM 603 CB PRO P 103 -9.651 10.352 3.074 1.00 0.00 C ATOM 604 CG PRO P 103 -10.717 9.962 2.107 1.00 0.00 C ATOM 605 CD PRO P 103 -10.348 10.609 0.807 1.00 0.00 C ATOM 0 HA PRO P 103 -9.463 12.550 3.227 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -8.846 9.617 3.087 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -10.045 10.411 4.089 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -10.772 8.878 2.002 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -11.696 10.300 2.447 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -9.685 9.978 0.214 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -11.225 10.815 0.193 1.00 0.00 H new ATOM 613 N THR P 104 -7.060 11.573 3.830 1.00 0.00 N ATOM 614 CA THR P 104 -5.624 11.642 4.023 1.00 0.00 C ATOM 615 C THR P 104 -4.967 10.282 3.759 1.00 0.00 C ATOM 616 O THR P 104 -5.571 9.235 3.983 1.00 0.00 O ATOM 617 CB THR P 104 -5.295 12.120 5.463 1.00 0.00 C ATOM 618 OG1 THR P 104 -3.879 12.136 5.680 1.00 0.00 O ATOM 619 CG2 THR P 104 -5.948 11.227 6.503 1.00 0.00 C ATOM 0 H THR P 104 -7.590 11.372 4.678 1.00 0.00 H new ATOM 0 HA THR P 104 -5.223 12.361 3.309 1.00 0.00 H new ATOM 0 HB THR P 104 -5.691 13.130 5.567 1.00 0.00 H new ATOM 0 HG1 THR P 104 -3.691 12.441 6.592 1.00 0.00 H new ATOM 0 HG21 THR P 104 -5.699 11.588 7.501 1.00 0.00 H new ATOM 0 HG22 THR P 104 -7.030 11.245 6.370 1.00 0.00 H new ATOM 0 HG23 THR P 104 -5.585 10.206 6.385 1.00 0.00 H new ATOM 627 N PRO P 105 -3.712 10.299 3.273 1.00 0.00 N ATOM 628 CA PRO P 105 -2.897 9.089 3.111 1.00 0.00 C ATOM 629 C PRO P 105 -2.323 8.648 4.459 1.00 0.00 C ATOM 630 O PRO P 105 -2.093 9.488 5.337 1.00 0.00 O ATOM 631 CB PRO P 105 -1.784 9.561 2.171 1.00 0.00 C ATOM 632 CG PRO P 105 -1.617 11.000 2.500 1.00 0.00 C ATOM 633 CD PRO P 105 -3.001 11.506 2.805 1.00 0.00 C ATOM 0 HA PRO P 105 -3.452 8.232 2.728 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.861 9.005 2.335 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -2.059 9.420 1.126 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -0.953 11.133 3.355 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.175 11.545 1.666 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -2.985 12.284 3.568 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.476 11.935 1.922 1.00 0.00 H new ATOM 641 N PRO P 106 -2.107 7.338 4.670 1.00 0.00 N ATOM 642 CA PRO P 106 -1.608 6.823 5.925 1.00 0.00 C ATOM 643 C PRO P 106 -0.114 7.072 5.984 1.00 0.00 C ATOM 644 O PRO P 106 0.533 7.127 4.933 1.00 0.00 O ATOM 645 CB PRO P 106 -1.956 5.333 5.879 1.00 0.00 C ATOM 646 CG PRO P 106 -1.964 4.978 4.433 1.00 0.00 C ATOM 647 CD PRO P 106 -2.134 6.271 3.655 1.00 0.00 C ATOM 0 HA PRO P 106 -2.035 7.291 6.812 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -1.223 4.740 6.426 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.926 5.141 6.337 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -1.035 4.480 4.154 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.776 4.286 4.211 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.334 6.400 2.926 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -3.073 6.277 3.102 1.00 0.00 H new ATOM 655 N PRO P 107 0.476 7.276 7.153 1.00 0.00 N ATOM 656 CA PRO P 107 1.878 7.615 7.193 1.00 0.00 C ATOM 657 C PRO P 107 2.731 6.373 6.976 1.00 0.00 C ATOM 658 O PRO P 107 2.351 5.262 7.352 1.00 0.00 O ATOM 659 CB PRO P 107 2.084 8.163 8.614 1.00 0.00 C ATOM 660 CG PRO P 107 0.730 8.178 9.262 1.00 0.00 C ATOM 661 CD PRO P 107 -0.134 7.228 8.481 1.00 0.00 C ATOM 0 HA PRO P 107 2.163 8.328 6.419 1.00 0.00 H new ATOM 0 HB2 PRO P 107 2.777 7.536 9.176 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.512 9.165 8.586 1.00 0.00 H new ATOM 0 HG2 PRO P 107 0.797 7.871 10.306 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.307 9.183 9.252 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.116 6.222 8.901 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -1.176 7.547 8.462 1.00 0.00 H new ATOM 669 N LEU P 108 3.882 6.583 6.366 1.00 0.00 N ATOM 670 CA LEU P 108 4.727 5.490 5.927 1.00 0.00 C ATOM 671 C LEU P 108 5.504 4.896 7.102 1.00 0.00 C ATOM 672 O LEU P 108 5.836 5.596 8.057 1.00 0.00 O ATOM 673 CB LEU P 108 5.637 6.024 4.797 1.00 0.00 C ATOM 674 CG LEU P 108 6.977 5.327 4.545 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.776 4.102 3.671 1.00 0.00 C ATOM 676 CD2 LEU P 108 7.946 6.300 3.889 1.00 0.00 C ATOM 0 H LEU P 108 4.255 7.510 6.162 1.00 0.00 H new ATOM 0 HA LEU P 108 4.132 4.667 5.533 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.067 5.991 3.869 1.00 0.00 H new ATOM 0 HB3 LEU P 108 5.844 7.074 5.006 1.00 0.00 H new ATOM 0 HG LEU P 108 7.396 5.002 5.497 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.736 3.616 3.500 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.101 3.406 4.169 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.346 4.403 2.716 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.898 5.801 3.711 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.532 6.641 2.940 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.102 7.156 4.545 1.00 0.00 H new ATOM 688 N PRO P 109 5.794 3.587 7.044 1.00 0.00 N ATOM 689 CA PRO P 109 6.588 2.928 8.082 1.00 0.00 C ATOM 690 C PRO P 109 8.082 3.215 7.946 1.00 0.00 C ATOM 691 O PRO P 109 8.586 3.397 6.846 1.00 0.00 O ATOM 692 CB PRO P 109 6.344 1.427 7.855 1.00 0.00 C ATOM 693 CG PRO P 109 5.419 1.293 6.682 1.00 0.00 C ATOM 694 CD PRO P 109 5.220 2.640 6.070 1.00 0.00 C ATOM 0 HA PRO P 109 6.298 3.282 9.071 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.284 0.910 7.663 1.00 0.00 H new ATOM 0 HB3 PRO P 109 5.906 0.971 8.743 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.837 0.603 5.949 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.463 0.878 7.001 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.721 2.714 5.105 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.163 2.843 5.897 1.00 0.00 H new ATOM 702 N PRO P 110 8.795 3.294 9.082 1.00 0.00 N ATOM 703 CA PRO P 110 10.235 3.566 9.107 1.00 0.00 C ATOM 704 C PRO P 110 11.043 2.460 8.439 1.00 0.00 C ATOM 705 O PRO P 110 11.016 1.315 8.938 1.00 0.00 O ATOM 706 CB PRO P 110 10.576 3.649 10.601 1.00 0.00 C ATOM 707 CG PRO P 110 9.266 3.842 11.285 1.00 0.00 C ATOM 708 CD PRO P 110 8.255 3.128 10.437 1.00 0.00 C ATOM 709 OXT PRO P 110 11.723 2.741 7.432 1.00 0.00 O ATOM 0 HA PRO P 110 10.479 4.475 8.558 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.070 2.740 10.944 1.00 0.00 H new ATOM 0 HB3 PRO P 110 11.254 4.477 10.806 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.288 3.433 12.295 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.024 4.901 11.375 1.00 0.00 H new ATOM 0 HD2 PRO P 110 8.166 2.077 10.712 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.262 3.568 10.534 1.00 0.00 H new TER 717 PRO P 110