USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 357 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 39:sc= 0.657 USER MOD Set 1.2: W 28 SER OG : rot -19:sc= 1.08 USER MOD Set 2.1: W 22 ASN : amide:sc= -4.88! C(o=-6.6!,f=-15!) USER MOD Set 2.2: W 29 THR OG1 : rot 13:sc= -1.74! USER MOD Single : W 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 180:sc= 0 USER MOD Single : W 6 SER OG : rot 120:sc= 0 USER MOD Single : W 9 THR OG1 : rot 180:sc= -0.809! USER MOD Single : W 11 TYR OH : rot 180:sc= -0.709 USER MOD Single : W 12 LYS NZ :NH3+ 152:sc= -1.25 (180deg=-2.27!) USER MOD Single : W 13 THR OG1 : rot 110:sc= 1.22 USER MOD Single : W 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 20 TYR OH : rot 180:sc= -1.91! USER MOD Single : W 21 TYR OH : rot 180:sc= -0.0264 USER MOD Single : W 23 ASN : amide:sc= 0.968 K(o=0.97,f=-2.6!) USER MOD Single : W 25 THR OG1 : rot -45:sc= 0.376 USER MOD Single : W 32 LYS NZ :NH3+ -138:sc= 1.25 (180deg=0.874) USER MOD Single : W 34 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : W 37 LYS NZ :NH3+ 172:sc= 0.234 (180deg=0.165) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -9.242 -21.862 -15.504 1.00 0.00 N ATOM 2 CA GLY W 1 -9.534 -20.892 -14.426 1.00 0.00 C ATOM 3 C GLY W 1 -8.417 -19.891 -14.251 1.00 0.00 C ATOM 4 O GLY W 1 -7.272 -20.271 -14.008 1.00 0.00 O ATOM 0 H1 GLY W 1 -10.033 -22.532 -15.592 1.00 0.00 H new ATOM 0 H2 GLY W 1 -9.116 -21.354 -16.403 1.00 0.00 H new ATOM 0 H3 GLY W 1 -8.371 -22.383 -15.276 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -10.461 -20.365 -14.653 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -9.692 -21.427 -13.489 1.00 0.00 H new ATOM 10 N ALA W 2 -8.743 -18.617 -14.390 1.00 0.00 N ATOM 11 CA ALA W 2 -7.770 -17.554 -14.210 1.00 0.00 C ATOM 12 C ALA W 2 -8.073 -16.784 -12.934 1.00 0.00 C ATOM 13 O ALA W 2 -9.208 -16.796 -12.456 1.00 0.00 O ATOM 14 CB ALA W 2 -7.786 -16.622 -15.407 1.00 0.00 C ATOM 0 H ALA W 2 -9.680 -18.293 -14.628 1.00 0.00 H new ATOM 0 HA ALA W 2 -6.776 -17.993 -14.126 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -7.053 -15.829 -15.261 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -7.539 -17.183 -16.308 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -8.778 -16.183 -15.513 1.00 0.00 H new ATOM 20 N THR W 3 -7.068 -16.121 -12.386 1.00 0.00 N ATOM 21 CA THR W 3 -7.238 -15.383 -11.150 1.00 0.00 C ATOM 22 C THR W 3 -6.673 -13.969 -11.284 1.00 0.00 C ATOM 23 O THR W 3 -5.727 -13.734 -12.039 1.00 0.00 O ATOM 24 CB THR W 3 -6.558 -16.119 -9.972 1.00 0.00 C ATOM 25 OG1 THR W 3 -6.912 -15.504 -8.725 1.00 0.00 O ATOM 26 CG2 THR W 3 -5.040 -16.126 -10.124 1.00 0.00 C ATOM 0 H THR W 3 -6.128 -16.080 -12.779 1.00 0.00 H new ATOM 0 HA THR W 3 -8.306 -15.314 -10.944 1.00 0.00 H new ATOM 0 HB THR W 3 -6.912 -17.150 -9.981 1.00 0.00 H new ATOM 0 HG1 THR W 3 -6.476 -15.982 -7.989 1.00 0.00 H new ATOM 0 HG21 THR W 3 -4.592 -16.651 -9.280 1.00 0.00 H new ATOM 0 HG22 THR W 3 -4.769 -16.632 -11.051 1.00 0.00 H new ATOM 0 HG23 THR W 3 -4.672 -15.100 -10.150 1.00 0.00 H new ATOM 34 N ALA W 4 -7.262 -13.030 -10.561 1.00 0.00 N ATOM 35 CA ALA W 4 -6.808 -11.652 -10.594 1.00 0.00 C ATOM 36 C ALA W 4 -6.626 -11.126 -9.177 1.00 0.00 C ATOM 37 O ALA W 4 -7.450 -11.388 -8.303 1.00 0.00 O ATOM 38 CB ALA W 4 -7.789 -10.787 -11.374 1.00 0.00 C ATOM 0 H ALA W 4 -8.056 -13.199 -9.944 1.00 0.00 H new ATOM 0 HA ALA W 4 -5.844 -11.611 -11.102 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -7.433 -9.757 -11.389 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -7.869 -11.158 -12.396 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -8.768 -10.826 -10.896 1.00 0.00 H new ATOM 44 N VAL W 5 -5.539 -10.401 -8.951 1.00 0.00 N ATOM 45 CA VAL W 5 -5.258 -9.845 -7.636 1.00 0.00 C ATOM 46 C VAL W 5 -5.957 -8.498 -7.476 1.00 0.00 C ATOM 47 O VAL W 5 -6.583 -8.005 -8.413 1.00 0.00 O ATOM 48 CB VAL W 5 -3.734 -9.687 -7.394 1.00 0.00 C ATOM 49 CG1 VAL W 5 -3.040 -11.029 -7.544 1.00 0.00 C ATOM 50 CG2 VAL W 5 -3.118 -8.664 -8.340 1.00 0.00 C ATOM 0 H VAL W 5 -4.839 -10.185 -9.660 1.00 0.00 H new ATOM 0 HA VAL W 5 -5.642 -10.543 -6.892 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.593 -9.322 -6.377 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -1.971 -10.907 -7.372 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -3.446 -11.732 -6.817 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -3.204 -11.413 -8.551 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -2.050 -8.581 -8.140 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -3.271 -8.984 -9.371 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.592 -7.695 -8.187 1.00 0.00 H new ATOM 60 N SER W 6 -5.854 -7.910 -6.297 1.00 0.00 N ATOM 61 CA SER W 6 -6.426 -6.599 -6.060 1.00 0.00 C ATOM 62 C SER W 6 -5.535 -5.537 -6.629 1.00 0.00 C ATOM 63 O SER W 6 -4.406 -5.811 -7.037 1.00 0.00 O ATOM 64 CB SER W 6 -6.670 -6.382 -4.575 1.00 0.00 C ATOM 65 OG SER W 6 -7.516 -7.394 -4.060 1.00 0.00 O ATOM 0 H SER W 6 -5.381 -8.319 -5.492 1.00 0.00 H new ATOM 0 HA SER W 6 -7.390 -6.538 -6.564 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.720 -6.386 -4.040 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.123 -5.404 -4.414 1.00 0.00 H new ATOM 0 HG SER W 6 -7.047 -7.884 -3.353 1.00 0.00 H new ATOM 71 N GLU W 7 -6.040 -4.326 -6.680 1.00 0.00 N ATOM 72 CA GLU W 7 -5.252 -3.250 -7.190 1.00 0.00 C ATOM 73 C GLU W 7 -4.259 -2.873 -6.124 1.00 0.00 C ATOM 74 O GLU W 7 -4.612 -2.341 -5.065 1.00 0.00 O ATOM 75 CB GLU W 7 -6.125 -2.064 -7.608 1.00 0.00 C ATOM 76 CG GLU W 7 -7.188 -2.449 -8.627 1.00 0.00 C ATOM 77 CD GLU W 7 -7.722 -1.271 -9.412 1.00 0.00 C ATOM 78 OE1 GLU W 7 -8.552 -0.515 -8.876 1.00 0.00 O ATOM 79 OE2 GLU W 7 -7.327 -1.107 -10.584 1.00 0.00 O ATOM 0 H GLU W 7 -6.980 -4.072 -6.377 1.00 0.00 H new ATOM 0 HA GLU W 7 -4.725 -3.560 -8.093 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.608 -1.645 -6.726 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -5.492 -1.282 -8.027 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -6.769 -3.178 -9.320 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.015 -2.938 -8.112 1.00 0.00 H new ATOM 86 N TRP W 8 -3.019 -3.182 -6.423 1.00 0.00 N ATOM 87 CA TRP W 8 -1.931 -3.043 -5.475 1.00 0.00 C ATOM 88 C TRP W 8 -0.973 -1.970 -5.965 1.00 0.00 C ATOM 89 O TRP W 8 -0.176 -2.207 -6.871 1.00 0.00 O ATOM 90 CB TRP W 8 -1.109 -4.347 -5.356 1.00 0.00 C ATOM 91 CG TRP W 8 -1.855 -5.619 -5.021 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.745 -6.824 -5.658 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.795 -5.823 -3.973 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.531 -7.764 -5.040 1.00 0.00 N ATOM 95 CE2 TRP W 8 -3.199 -7.168 -4.010 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.321 -5.001 -3.011 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -4.115 -7.700 -3.105 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.238 -5.515 -2.127 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.632 -6.844 -2.166 1.00 0.00 C ATOM 0 H TRP W 8 -2.732 -3.539 -7.334 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.373 -2.793 -4.510 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -0.588 -4.503 -6.301 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.346 -4.194 -4.592 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -1.127 -7.010 -6.524 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.604 -8.746 -5.306 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -3.019 -3.966 -2.949 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.405 -8.740 -3.141 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.665 -4.864 -1.379 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.353 -7.209 -1.450 1.00 0.00 H new ATOM 110 N THR W 9 -1.066 -0.785 -5.377 1.00 0.00 N ATOM 111 CA THR W 9 -0.167 0.297 -5.742 1.00 0.00 C ATOM 112 C THR W 9 0.986 0.402 -4.797 1.00 0.00 C ATOM 113 O THR W 9 0.990 -0.142 -3.692 1.00 0.00 O ATOM 114 CB THR W 9 -0.860 1.685 -5.831 1.00 0.00 C ATOM 115 OG1 THR W 9 0.063 2.781 -5.706 1.00 0.00 O ATOM 116 CG2 THR W 9 -1.956 1.833 -4.789 1.00 0.00 C ATOM 0 H THR W 9 -1.747 -0.552 -4.654 1.00 0.00 H new ATOM 0 HA THR W 9 0.187 0.033 -6.739 1.00 0.00 H new ATOM 0 HB THR W 9 -1.300 1.726 -6.827 1.00 0.00 H new ATOM 0 HG1 THR W 9 -0.425 3.628 -5.771 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.417 2.816 -4.883 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.711 1.062 -4.943 1.00 0.00 H new ATOM 0 HG23 THR W 9 -1.527 1.727 -3.792 1.00 0.00 H new ATOM 124 N GLU W 10 1.920 1.176 -5.247 1.00 0.00 N ATOM 125 CA GLU W 10 3.132 1.441 -4.507 1.00 0.00 C ATOM 126 C GLU W 10 3.033 2.832 -3.920 1.00 0.00 C ATOM 127 O GLU W 10 3.212 3.834 -4.613 1.00 0.00 O ATOM 128 CB GLU W 10 4.367 1.335 -5.398 1.00 0.00 C ATOM 129 CG GLU W 10 4.458 0.033 -6.179 1.00 0.00 C ATOM 130 CD GLU W 10 5.702 -0.045 -7.041 1.00 0.00 C ATOM 131 OE1 GLU W 10 5.963 0.907 -7.809 1.00 0.00 O ATOM 132 OE2 GLU W 10 6.433 -1.059 -6.956 1.00 0.00 O ATOM 0 H GLU W 10 1.871 1.652 -6.148 1.00 0.00 H new ATOM 0 HA GLU W 10 3.238 0.697 -3.717 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.368 2.169 -6.100 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.258 1.438 -4.779 1.00 0.00 H new ATOM 0 HG2 GLU W 10 4.450 -0.805 -5.482 1.00 0.00 H new ATOM 0 HG3 GLU W 10 3.576 -0.070 -6.811 1.00 0.00 H new ATOM 139 N TYR W 11 2.710 2.882 -2.653 1.00 0.00 N ATOM 140 CA TYR W 11 2.490 4.130 -1.968 1.00 0.00 C ATOM 141 C TYR W 11 3.421 4.216 -0.779 1.00 0.00 C ATOM 142 O TYR W 11 3.097 3.771 0.318 1.00 0.00 O ATOM 143 CB TYR W 11 1.036 4.233 -1.524 1.00 0.00 C ATOM 144 CG TYR W 11 0.311 5.424 -2.101 1.00 0.00 C ATOM 145 CD1 TYR W 11 0.910 6.673 -2.124 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.979 5.305 -2.598 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.251 7.777 -2.626 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.649 6.401 -3.107 1.00 0.00 C ATOM 149 CZ TYR W 11 -1.031 7.635 -3.119 1.00 0.00 C ATOM 150 OH TYR W 11 -1.700 8.722 -3.624 1.00 0.00 O ATOM 0 H TYR W 11 2.592 2.056 -2.066 1.00 0.00 H new ATOM 0 HA TYR W 11 2.698 4.961 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR W 11 0.511 3.323 -1.814 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.000 4.288 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR W 11 1.914 6.785 -1.741 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.467 4.341 -2.587 1.00 0.00 H new ATOM 0 HE1 TYR W 11 0.734 8.743 -2.633 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.652 6.293 -3.494 1.00 0.00 H new ATOM 0 HH TYR W 11 -2.589 8.446 -3.929 1.00 0.00 H new ATOM 160 N LYS W 12 4.596 4.758 -1.011 1.00 0.00 N ATOM 161 CA LYS W 12 5.630 4.781 0.002 1.00 0.00 C ATOM 162 C LYS W 12 5.523 6.040 0.842 1.00 0.00 C ATOM 163 O LYS W 12 5.591 7.155 0.320 1.00 0.00 O ATOM 164 CB LYS W 12 7.010 4.693 -0.657 1.00 0.00 C ATOM 165 CG LYS W 12 7.212 3.423 -1.469 1.00 0.00 C ATOM 166 CD LYS W 12 8.471 3.477 -2.326 1.00 0.00 C ATOM 167 CE LYS W 12 8.224 4.172 -3.664 1.00 0.00 C ATOM 168 NZ LYS W 12 7.945 5.629 -3.523 1.00 0.00 N ATOM 0 H LYS W 12 4.861 5.191 -1.896 1.00 0.00 H new ATOM 0 HA LYS W 12 5.498 3.920 0.658 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.150 5.557 -1.307 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.777 4.748 0.115 1.00 0.00 H new ATOM 0 HG2 LYS W 12 7.271 2.569 -0.794 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.345 3.263 -2.110 1.00 0.00 H new ATOM 0 HD2 LYS W 12 9.256 4.004 -1.784 1.00 0.00 H new ATOM 0 HD3 LYS W 12 8.831 2.464 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS W 12 9.096 4.035 -4.304 1.00 0.00 H new ATOM 0 HE3 LYS W 12 7.382 3.694 -4.165 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 8.247 6.125 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 6.925 5.775 -3.378 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 8.468 6.005 -2.706 1.00 0.00 H new ATOM 182 N THR W 13 5.352 5.846 2.138 1.00 0.00 N ATOM 183 CA THR W 13 5.200 6.948 3.064 1.00 0.00 C ATOM 184 C THR W 13 6.549 7.610 3.323 1.00 0.00 C ATOM 185 O THR W 13 7.585 7.145 2.835 1.00 0.00 O ATOM 186 CB THR W 13 4.584 6.470 4.395 1.00 0.00 C ATOM 187 OG1 THR W 13 5.423 5.475 4.999 1.00 0.00 O ATOM 188 CG2 THR W 13 3.197 5.895 4.166 1.00 0.00 C ATOM 0 H THR W 13 5.315 4.924 2.574 1.00 0.00 H new ATOM 0 HA THR W 13 4.525 7.676 2.615 1.00 0.00 H new ATOM 0 HB THR W 13 4.504 7.328 5.062 1.00 0.00 H new ATOM 0 HG1 THR W 13 5.845 5.846 5.802 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.779 5.563 5.117 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.553 6.660 3.734 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.262 5.048 3.483 1.00 0.00 H new ATOM 196 N ALA W 14 6.538 8.677 4.108 1.00 0.00 N ATOM 197 CA ALA W 14 7.744 9.447 4.387 1.00 0.00 C ATOM 198 C ALA W 14 8.707 8.683 5.295 1.00 0.00 C ATOM 199 O ALA W 14 9.774 9.186 5.652 1.00 0.00 O ATOM 200 CB ALA W 14 7.365 10.783 5.007 1.00 0.00 C ATOM 0 H ALA W 14 5.700 9.033 4.567 1.00 0.00 H new ATOM 0 HA ALA W 14 8.263 9.621 3.444 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.268 11.357 5.215 1.00 0.00 H new ATOM 0 HB2 ALA W 14 6.733 11.339 4.315 1.00 0.00 H new ATOM 0 HB3 ALA W 14 6.822 10.612 5.937 1.00 0.00 H new ATOM 206 N ASP W 15 8.332 7.464 5.655 1.00 0.00 N ATOM 207 CA ASP W 15 9.161 6.623 6.507 1.00 0.00 C ATOM 208 C ASP W 15 10.189 5.878 5.671 1.00 0.00 C ATOM 209 O ASP W 15 11.089 5.230 6.204 1.00 0.00 O ATOM 210 CB ASP W 15 8.298 5.612 7.262 1.00 0.00 C ATOM 211 CG ASP W 15 7.138 6.261 7.983 1.00 0.00 C ATOM 212 OD1 ASP W 15 7.335 6.771 9.106 1.00 0.00 O ATOM 213 OD2 ASP W 15 6.028 6.288 7.413 1.00 0.00 O ATOM 0 H ASP W 15 7.453 7.033 5.368 1.00 0.00 H new ATOM 0 HA ASP W 15 9.673 7.265 7.224 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.916 4.871 6.560 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.917 5.079 7.984 1.00 0.00 H new ATOM 218 N GLY W 16 10.049 5.969 4.356 1.00 0.00 N ATOM 219 CA GLY W 16 10.949 5.262 3.469 1.00 0.00 C ATOM 220 C GLY W 16 10.643 3.781 3.424 1.00 0.00 C ATOM 221 O GLY W 16 11.551 2.949 3.459 1.00 0.00 O ATOM 0 H GLY W 16 9.329 6.519 3.888 1.00 0.00 H new ATOM 0 HA2 GLY W 16 10.873 5.680 2.465 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.977 5.411 3.799 1.00 0.00 H new ATOM 225 N LYS W 17 9.361 3.454 3.356 1.00 0.00 N ATOM 226 CA LYS W 17 8.917 2.071 3.326 1.00 0.00 C ATOM 227 C LYS W 17 7.893 1.901 2.213 1.00 0.00 C ATOM 228 O LYS W 17 7.072 2.789 1.990 1.00 0.00 O ATOM 229 CB LYS W 17 8.305 1.688 4.679 1.00 0.00 C ATOM 230 CG LYS W 17 8.038 0.199 4.843 1.00 0.00 C ATOM 231 CD LYS W 17 9.333 -0.599 4.817 1.00 0.00 C ATOM 232 CE LYS W 17 9.086 -2.082 5.039 1.00 0.00 C ATOM 233 NZ LYS W 17 10.340 -2.871 4.962 1.00 0.00 N ATOM 0 H LYS W 17 8.604 4.137 3.320 1.00 0.00 H new ATOM 0 HA LYS W 17 9.767 1.416 3.136 1.00 0.00 H new ATOM 0 HB2 LYS W 17 8.975 2.015 5.474 1.00 0.00 H new ATOM 0 HB3 LYS W 17 7.368 2.230 4.808 1.00 0.00 H new ATOM 0 HG2 LYS W 17 7.518 0.022 5.784 1.00 0.00 H new ATOM 0 HG3 LYS W 17 7.380 -0.145 4.045 1.00 0.00 H new ATOM 0 HD2 LYS W 17 9.831 -0.453 3.858 1.00 0.00 H new ATOM 0 HD3 LYS W 17 10.007 -0.223 5.587 1.00 0.00 H new ATOM 0 HE2 LYS W 17 8.623 -2.231 6.015 1.00 0.00 H new ATOM 0 HE3 LYS W 17 8.381 -2.448 4.293 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 10.127 -3.877 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 10.769 -2.750 4.022 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 11.004 -2.540 5.691 1.00 0.00 H new ATOM 247 N THR W 18 7.937 0.773 1.520 1.00 0.00 N ATOM 248 CA THR W 18 7.053 0.552 0.387 1.00 0.00 C ATOM 249 C THR W 18 5.719 -0.012 0.851 1.00 0.00 C ATOM 250 O THR W 18 5.549 -1.225 0.977 1.00 0.00 O ATOM 251 CB THR W 18 7.689 -0.396 -0.648 1.00 0.00 C ATOM 252 OG1 THR W 18 8.999 0.077 -0.986 1.00 0.00 O ATOM 253 CG2 THR W 18 6.836 -0.475 -1.908 1.00 0.00 C ATOM 0 H THR W 18 8.572 0.001 1.721 1.00 0.00 H new ATOM 0 HA THR W 18 6.887 1.518 -0.091 1.00 0.00 H new ATOM 0 HB THR W 18 7.754 -1.393 -0.212 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.405 -0.526 -1.643 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.306 -1.150 -2.624 1.00 0.00 H new ATOM 0 HG22 THR W 18 5.844 -0.849 -1.653 1.00 0.00 H new ATOM 0 HG23 THR W 18 6.747 0.517 -2.350 1.00 0.00 H new ATOM 261 N TYR W 19 4.796 0.890 1.129 1.00 0.00 N ATOM 262 CA TYR W 19 3.472 0.530 1.596 1.00 0.00 C ATOM 263 C TYR W 19 2.515 0.454 0.406 1.00 0.00 C ATOM 264 O TYR W 19 2.615 1.231 -0.538 1.00 0.00 O ATOM 265 CB TYR W 19 3.057 1.553 2.683 1.00 0.00 C ATOM 266 CG TYR W 19 1.598 2.003 2.737 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.529 1.103 2.686 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.289 3.353 2.874 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.782 1.537 2.758 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.004 3.772 2.946 1.00 0.00 C ATOM 271 CZ TYR W 19 -1.037 2.876 2.886 1.00 0.00 C ATOM 272 OH TYR W 19 -2.336 3.328 2.959 1.00 0.00 O ATOM 0 H TYR W 19 4.945 1.895 1.037 1.00 0.00 H new ATOM 0 HA TYR W 19 3.449 -0.458 2.055 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.309 1.127 3.654 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.674 2.442 2.555 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.732 0.047 2.588 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.088 4.078 2.924 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.595 0.828 2.714 1.00 0.00 H new ATOM 0 HE2 TYR W 19 -0.207 4.826 3.052 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.868 2.710 3.503 1.00 0.00 H new ATOM 282 N TYR W 20 1.622 -0.520 0.422 1.00 0.00 N ATOM 283 CA TYR W 20 0.683 -0.693 -0.672 1.00 0.00 C ATOM 284 C TYR W 20 -0.707 -0.262 -0.230 1.00 0.00 C ATOM 285 O TYR W 20 -1.160 -0.636 0.852 1.00 0.00 O ATOM 286 CB TYR W 20 0.611 -2.161 -1.129 1.00 0.00 C ATOM 287 CG TYR W 20 1.932 -2.792 -1.521 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.863 -3.199 -0.565 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.239 -2.999 -2.859 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.052 -3.782 -0.938 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.430 -3.583 -3.238 1.00 0.00 C ATOM 292 CZ TYR W 20 4.334 -3.974 -2.274 1.00 0.00 C ATOM 293 OH TYR W 20 5.528 -4.549 -2.650 1.00 0.00 O ATOM 0 H TYR W 20 1.527 -1.200 1.176 1.00 0.00 H new ATOM 0 HA TYR W 20 1.032 -0.080 -1.503 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.171 -2.752 -0.325 1.00 0.00 H new ATOM 0 HB3 TYR W 20 -0.068 -2.225 -1.979 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.647 -3.054 0.483 1.00 0.00 H new ATOM 0 HD2 TYR W 20 1.532 -2.697 -3.618 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.763 -4.089 -0.186 1.00 0.00 H new ATOM 0 HE2 TYR W 20 3.653 -3.733 -4.284 1.00 0.00 H new ATOM 0 HH TYR W 20 5.567 -4.613 -3.627 1.00 0.00 H new ATOM 303 N TYR W 21 -1.407 0.470 -1.075 1.00 0.00 N ATOM 304 CA TYR W 21 -2.765 0.868 -0.751 1.00 0.00 C ATOM 305 C TYR W 21 -3.694 0.153 -1.702 1.00 0.00 C ATOM 306 O TYR W 21 -3.571 0.251 -2.919 1.00 0.00 O ATOM 307 CB TYR W 21 -2.967 2.387 -0.833 1.00 0.00 C ATOM 308 CG TYR W 21 -4.380 2.838 -0.486 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.392 2.805 -1.445 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.705 3.302 0.792 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.676 3.218 -1.145 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.990 3.714 1.090 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.969 3.668 0.122 1.00 0.00 C ATOM 314 OH TYR W 21 -8.247 4.081 0.417 1.00 0.00 O ATOM 0 H TYR W 21 -1.065 0.798 -1.978 1.00 0.00 H new ATOM 0 HA TYR W 21 -2.980 0.592 0.282 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.264 2.875 -0.158 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.726 2.722 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.168 2.450 -2.440 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.942 3.339 1.556 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.446 3.188 -1.902 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -6.227 4.072 2.081 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.290 4.368 1.353 1.00 0.00 H new ATOM 324 N ASN W 22 -4.592 -0.599 -1.125 1.00 0.00 N ATOM 325 CA ASN W 22 -5.400 -1.532 -1.867 1.00 0.00 C ATOM 326 C ASN W 22 -6.696 -0.882 -2.298 1.00 0.00 C ATOM 327 O ASN W 22 -7.455 -0.406 -1.462 1.00 0.00 O ATOM 328 CB ASN W 22 -5.723 -2.747 -0.999 1.00 0.00 C ATOM 329 CG ASN W 22 -4.553 -3.213 -0.144 1.00 0.00 C ATOM 330 OD1 ASN W 22 -4.751 -3.775 0.927 1.00 0.00 O ATOM 331 ND2 ASN W 22 -3.332 -2.993 -0.605 1.00 0.00 N ATOM 0 H ASN W 22 -4.785 -0.583 -0.124 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.840 -1.844 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -6.564 -2.505 -0.349 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -6.042 -3.568 -1.641 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -2.521 -3.294 -0.065 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -3.202 -2.522 -1.501 1.00 0.00 H new ATOM 338 N ASN W 23 -6.971 -0.887 -3.588 1.00 0.00 N ATOM 339 CA ASN W 23 -8.256 -0.406 -4.069 1.00 0.00 C ATOM 340 C ASN W 23 -9.252 -1.566 -4.051 1.00 0.00 C ATOM 341 O ASN W 23 -10.293 -1.530 -4.699 1.00 0.00 O ATOM 342 CB ASN W 23 -8.125 0.187 -5.475 1.00 0.00 C ATOM 343 CG ASN W 23 -9.317 1.052 -5.850 1.00 0.00 C ATOM 344 OD1 ASN W 23 -9.928 1.692 -4.997 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.662 1.073 -7.124 1.00 0.00 N ATOM 0 H ASN W 23 -6.334 -1.213 -4.314 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.616 0.390 -3.417 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -7.214 0.783 -5.532 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -8.023 -0.621 -6.200 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -10.459 1.633 -7.427 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -9.132 0.529 -7.805 1.00 0.00 H new ATOM 352 N ARG W 24 -8.894 -2.600 -3.283 1.00 0.00 N ATOM 353 CA ARG W 24 -9.718 -3.789 -3.105 1.00 0.00 C ATOM 354 C ARG W 24 -11.057 -3.409 -2.464 1.00 0.00 C ATOM 355 O ARG W 24 -12.041 -3.157 -3.151 1.00 0.00 O ATOM 356 CB ARG W 24 -8.956 -4.784 -2.216 1.00 0.00 C ATOM 357 CG ARG W 24 -9.621 -6.142 -2.027 1.00 0.00 C ATOM 358 CD ARG W 24 -8.788 -7.009 -1.092 1.00 0.00 C ATOM 359 NE ARG W 24 -9.276 -8.382 -1.001 1.00 0.00 N ATOM 360 CZ ARG W 24 -9.059 -9.171 0.053 1.00 0.00 C ATOM 361 NH1 ARG W 24 -8.431 -8.691 1.126 1.00 0.00 N ATOM 362 NH2 ARG W 24 -9.480 -10.426 0.042 1.00 0.00 N ATOM 0 H ARG W 24 -8.016 -2.631 -2.765 1.00 0.00 H new ATOM 0 HA ARG W 24 -9.925 -4.249 -4.071 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -7.966 -4.941 -2.644 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -8.812 -4.331 -1.235 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -10.623 -6.011 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -9.733 -6.638 -2.991 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -7.755 -7.019 -1.439 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -8.786 -6.563 -0.097 1.00 0.00 H new ATOM 0 HE ARG W 24 -9.811 -8.758 -1.784 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -8.116 -7.721 1.141 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -8.265 -9.294 1.932 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -9.971 -10.792 -0.773 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -9.313 -11.027 0.849 1.00 0.00 H new ATOM 376 N THR W 25 -11.074 -3.381 -1.140 1.00 0.00 N ATOM 377 CA THR W 25 -12.197 -2.851 -0.382 1.00 0.00 C ATOM 378 C THR W 25 -11.828 -1.460 0.133 1.00 0.00 C ATOM 379 O THR W 25 -12.471 -0.918 1.029 1.00 0.00 O ATOM 380 CB THR W 25 -12.561 -3.785 0.790 1.00 0.00 C ATOM 381 OG1 THR W 25 -13.790 -3.382 1.409 1.00 0.00 O ATOM 382 CG2 THR W 25 -11.455 -3.773 1.808 1.00 0.00 C ATOM 0 H THR W 25 -10.309 -3.726 -0.560 1.00 0.00 H new ATOM 0 HA THR W 25 -13.071 -2.784 -1.030 1.00 0.00 H new ATOM 0 HB THR W 25 -12.690 -4.793 0.397 1.00 0.00 H new ATOM 0 HG1 THR W 25 -13.787 -2.411 1.540 1.00 0.00 H new ATOM 0 HG21 THR W 25 -11.715 -4.434 2.635 1.00 0.00 H new ATOM 0 HG22 THR W 25 -10.530 -4.118 1.345 1.00 0.00 H new ATOM 0 HG23 THR W 25 -11.317 -2.759 2.183 1.00 0.00 H new ATOM 390 N LEU W 26 -10.792 -0.887 -0.489 1.00 0.00 N ATOM 391 CA LEU W 26 -10.092 0.282 0.039 1.00 0.00 C ATOM 392 C LEU W 26 -9.363 -0.111 1.316 1.00 0.00 C ATOM 393 O LEU W 26 -9.773 0.230 2.424 1.00 0.00 O ATOM 394 CB LEU W 26 -11.034 1.469 0.274 1.00 0.00 C ATOM 395 CG LEU W 26 -11.598 2.105 -1.000 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.543 3.243 -0.662 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.471 2.610 -1.890 1.00 0.00 C ATOM 0 H LEU W 26 -10.417 -1.224 -1.375 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.368 0.617 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -11.865 1.137 0.896 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -10.499 2.233 0.838 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.156 1.340 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -12.931 3.679 -1.582 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -13.371 2.863 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -12.007 4.005 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -10.891 3.058 -2.790 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -9.888 3.357 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.825 1.777 -2.167 1.00 0.00 H new ATOM 409 N GLU W 27 -8.286 -0.860 1.128 1.00 0.00 N ATOM 410 CA GLU W 27 -7.533 -1.444 2.224 1.00 0.00 C ATOM 411 C GLU W 27 -6.104 -0.915 2.208 1.00 0.00 C ATOM 412 O GLU W 27 -5.664 -0.325 1.227 1.00 0.00 O ATOM 413 CB GLU W 27 -7.517 -2.977 2.091 1.00 0.00 C ATOM 414 CG GLU W 27 -6.894 -3.693 3.280 1.00 0.00 C ATOM 415 CD GLU W 27 -7.474 -3.241 4.608 1.00 0.00 C ATOM 416 OE1 GLU W 27 -8.529 -3.771 5.019 1.00 0.00 O ATOM 417 OE2 GLU W 27 -6.873 -2.347 5.248 1.00 0.00 O ATOM 0 H GLU W 27 -7.910 -1.080 0.206 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.008 -1.171 3.166 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.540 -3.331 1.961 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -6.969 -3.248 1.189 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -7.043 -4.767 3.170 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -5.818 -3.519 3.280 1.00 0.00 H new ATOM 424 N SER W 28 -5.402 -1.085 3.304 1.00 0.00 N ATOM 425 CA SER W 28 -3.990 -0.786 3.359 1.00 0.00 C ATOM 426 C SER W 28 -3.173 -2.043 3.654 1.00 0.00 C ATOM 427 O SER W 28 -3.621 -2.937 4.375 1.00 0.00 O ATOM 428 CB SER W 28 -3.739 0.291 4.404 1.00 0.00 C ATOM 429 OG SER W 28 -4.109 1.570 3.917 1.00 0.00 O ATOM 0 H SER W 28 -5.792 -1.433 4.180 1.00 0.00 H new ATOM 0 HA SER W 28 -3.669 -0.414 2.386 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.305 0.065 5.307 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.685 0.295 4.681 1.00 0.00 H new ATOM 0 HG SER W 28 -4.156 1.546 2.938 1.00 0.00 H new ATOM 435 N THR W 29 -1.966 -2.083 3.113 1.00 0.00 N ATOM 436 CA THR W 29 -1.037 -3.182 3.331 1.00 0.00 C ATOM 437 C THR W 29 0.357 -2.630 3.513 1.00 0.00 C ATOM 438 O THR W 29 0.797 -1.789 2.732 1.00 0.00 O ATOM 439 CB THR W 29 -1.011 -4.140 2.132 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.110 -3.397 0.915 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.138 -5.135 2.208 1.00 0.00 C ATOM 0 H THR W 29 -1.600 -1.349 2.506 1.00 0.00 H new ATOM 0 HA THR W 29 -1.367 -3.725 4.217 1.00 0.00 H new ATOM 0 HB THR W 29 -0.068 -4.686 2.154 1.00 0.00 H new ATOM 0 HG1 THR W 29 -0.969 -2.445 1.100 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.095 -5.801 1.346 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.046 -5.720 3.123 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.091 -4.606 2.210 1.00 0.00 H new ATOM 449 N TRP W 30 1.053 -3.091 4.532 1.00 0.00 N ATOM 450 CA TRP W 30 2.360 -2.537 4.826 1.00 0.00 C ATOM 451 C TRP W 30 3.396 -3.041 3.836 1.00 0.00 C ATOM 452 O TRP W 30 3.980 -2.249 3.103 1.00 0.00 O ATOM 453 CB TRP W 30 2.769 -2.778 6.282 1.00 0.00 C ATOM 454 CG TRP W 30 2.491 -1.568 7.124 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.437 -1.363 7.971 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.266 -0.365 7.147 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.519 -0.106 8.526 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.629 0.531 8.026 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.441 0.040 6.505 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.126 1.815 8.270 1.00 0.00 C ATOM 461 CZ3 TRP W 30 4.934 1.306 6.751 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.272 2.185 7.622 1.00 0.00 C ATOM 0 H TRP W 30 0.744 -3.833 5.160 1.00 0.00 H new ATOM 0 HA TRP W 30 2.301 -1.455 4.707 1.00 0.00 H new ATOM 0 HB2 TRP W 30 2.225 -3.635 6.679 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.830 -3.023 6.330 1.00 0.00 H new ATOM 0 HD1 TRP W 30 0.656 -2.081 8.174 1.00 0.00 H new ATOM 0 HE1 TRP W 30 0.862 0.289 9.199 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.954 -0.627 5.828 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 2.623 2.490 8.946 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.844 1.625 6.265 1.00 0.00 H new ATOM 0 HH2 TRP W 30 4.676 3.174 7.784 1.00 0.00 H new ATOM 473 N GLU W 31 3.641 -4.338 3.808 1.00 0.00 N ATOM 474 CA GLU W 31 4.472 -4.889 2.757 1.00 0.00 C ATOM 475 C GLU W 31 3.639 -5.705 1.777 1.00 0.00 C ATOM 476 O GLU W 31 2.408 -5.654 1.795 1.00 0.00 O ATOM 477 CB GLU W 31 5.639 -5.703 3.311 1.00 0.00 C ATOM 478 CG GLU W 31 5.293 -7.118 3.725 1.00 0.00 C ATOM 479 CD GLU W 31 6.295 -8.110 3.171 1.00 0.00 C ATOM 480 OE1 GLU W 31 6.720 -7.939 2.005 1.00 0.00 O ATOM 481 OE2 GLU W 31 6.651 -9.069 3.884 1.00 0.00 O ATOM 0 H GLU W 31 3.286 -5.015 4.484 1.00 0.00 H new ATOM 0 HA GLU W 31 4.906 -4.049 2.214 1.00 0.00 H new ATOM 0 HB2 GLU W 31 6.425 -5.743 2.557 1.00 0.00 H new ATOM 0 HB3 GLU W 31 6.051 -5.179 4.173 1.00 0.00 H new ATOM 0 HG2 GLU W 31 5.272 -7.187 4.813 1.00 0.00 H new ATOM 0 HG3 GLU W 31 4.294 -7.370 3.370 1.00 0.00 H new ATOM 488 N LYS W 32 4.336 -6.444 0.922 1.00 0.00 N ATOM 489 CA LYS W 32 3.723 -7.231 -0.150 1.00 0.00 C ATOM 490 C LYS W 32 2.598 -8.136 0.350 1.00 0.00 C ATOM 491 O LYS W 32 2.779 -8.908 1.296 1.00 0.00 O ATOM 492 CB LYS W 32 4.777 -8.104 -0.836 1.00 0.00 C ATOM 493 CG LYS W 32 5.943 -7.325 -1.411 1.00 0.00 C ATOM 494 CD LYS W 32 6.925 -8.233 -2.130 1.00 0.00 C ATOM 495 CE LYS W 32 7.508 -9.287 -1.200 1.00 0.00 C ATOM 496 NZ LYS W 32 8.204 -8.678 -0.037 1.00 0.00 N ATOM 0 H LYS W 32 5.353 -6.517 0.951 1.00 0.00 H new ATOM 0 HA LYS W 32 3.297 -6.514 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS W 32 5.157 -8.829 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.301 -8.669 -1.637 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.570 -6.571 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.457 -6.795 -0.609 1.00 0.00 H new ATOM 0 HD2 LYS W 32 6.423 -8.723 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS W 32 7.732 -7.634 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS W 32 6.710 -9.939 -0.845 1.00 0.00 H new ATOM 0 HE3 LYS W 32 8.207 -9.913 -1.754 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 9.091 -9.190 0.144 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 8.416 -7.681 -0.243 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 7.593 -8.736 0.803 1.00 0.00 H new ATOM 510 N PRO W 33 1.416 -8.034 -0.287 1.00 0.00 N ATOM 511 CA PRO W 33 0.309 -8.990 -0.108 1.00 0.00 C ATOM 512 C PRO W 33 0.730 -10.438 -0.387 1.00 0.00 C ATOM 513 O PRO W 33 1.881 -10.717 -0.728 1.00 0.00 O ATOM 514 CB PRO W 33 -0.718 -8.528 -1.147 1.00 0.00 C ATOM 515 CG PRO W 33 -0.440 -7.081 -1.331 1.00 0.00 C ATOM 516 CD PRO W 33 1.048 -6.936 -1.198 1.00 0.00 C ATOM 0 HA PRO W 33 -0.062 -8.996 0.917 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -0.608 -9.075 -2.083 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -1.737 -8.695 -0.798 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.782 -6.737 -2.307 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -0.961 -6.484 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.549 -7.028 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO W 33 1.322 -5.964 -0.788 1.00 0.00 H new ATOM 524 N GLN W 34 -0.217 -11.356 -0.272 1.00 0.00 N ATOM 525 CA GLN W 34 0.082 -12.778 -0.399 1.00 0.00 C ATOM 526 C GLN W 34 0.068 -13.212 -1.860 1.00 0.00 C ATOM 527 O GLN W 34 0.825 -14.091 -2.270 1.00 0.00 O ATOM 528 CB GLN W 34 -0.922 -13.599 0.410 1.00 0.00 C ATOM 529 CG GLN W 34 -0.900 -13.276 1.895 1.00 0.00 C ATOM 530 CD GLN W 34 -1.895 -14.087 2.701 1.00 0.00 C ATOM 531 OE1 GLN W 34 -3.030 -14.421 2.110 1.00 0.00 O flip ATOM 532 NE2 GLN W 34 -1.647 -14.398 3.863 1.00 0.00 N flip ATOM 0 H GLN W 34 -1.198 -11.145 -0.091 1.00 0.00 H new ATOM 0 HA GLN W 34 1.083 -12.954 -0.006 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -1.925 -13.421 0.021 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -0.710 -14.659 0.272 1.00 0.00 H new ATOM 0 HG2 GLN W 34 0.103 -13.454 2.283 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -1.111 -12.215 2.032 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -0.761 -14.123 4.286 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -2.327 -14.931 4.405 1.00 0.00 H new ATOM 541 N GLU W 35 -0.799 -12.585 -2.636 1.00 0.00 N ATOM 542 CA GLU W 35 -0.925 -12.882 -4.055 1.00 0.00 C ATOM 543 C GLU W 35 -0.153 -11.869 -4.892 1.00 0.00 C ATOM 544 O GLU W 35 -0.144 -11.940 -6.126 1.00 0.00 O ATOM 545 CB GLU W 35 -2.403 -12.908 -4.475 1.00 0.00 C ATOM 546 CG GLU W 35 -3.205 -11.676 -4.067 1.00 0.00 C ATOM 547 CD GLU W 35 -3.526 -11.643 -2.584 1.00 0.00 C ATOM 548 OE1 GLU W 35 -4.530 -12.262 -2.178 1.00 0.00 O ATOM 549 OE2 GLU W 35 -2.759 -11.016 -1.823 1.00 0.00 O ATOM 0 H GLU W 35 -1.433 -11.859 -2.304 1.00 0.00 H new ATOM 0 HA GLU W 35 -0.498 -13.869 -4.232 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -2.457 -13.017 -5.558 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -2.874 -13.791 -4.042 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -2.644 -10.780 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -4.135 -11.650 -4.635 1.00 0.00 H new ATOM 556 N LEU W 36 0.500 -10.938 -4.208 1.00 0.00 N ATOM 557 CA LEU W 36 1.304 -9.909 -4.860 1.00 0.00 C ATOM 558 C LEU W 36 2.463 -10.555 -5.622 1.00 0.00 C ATOM 559 O LEU W 36 3.377 -11.125 -5.021 1.00 0.00 O ATOM 560 CB LEU W 36 1.810 -8.918 -3.820 1.00 0.00 C ATOM 561 CG LEU W 36 2.327 -7.581 -4.334 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.614 -7.746 -5.089 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.292 -6.831 -5.169 1.00 0.00 C ATOM 0 H LEU W 36 0.488 -10.874 -3.190 1.00 0.00 H new ATOM 0 HA LEU W 36 0.690 -9.366 -5.579 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.000 -8.721 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.611 -9.397 -3.257 1.00 0.00 H new ATOM 0 HG LEU W 36 2.525 -6.968 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU W 36 3.956 -6.773 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU W 36 4.368 -8.179 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU W 36 3.454 -8.406 -5.942 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.715 -5.886 -5.509 1.00 0.00 H new ATOM 0 HD22 LEU W 36 1.014 -7.435 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.407 -6.636 -4.563 1.00 0.00 H new ATOM 575 N LYS W 37 2.401 -10.482 -6.943 1.00 0.00 N ATOM 576 CA LYS W 37 3.441 -11.032 -7.797 1.00 0.00 C ATOM 577 C LYS W 37 3.798 -10.039 -8.900 1.00 0.00 C ATOM 578 O LYS W 37 4.945 -9.548 -8.909 1.00 0.00 O ATOM 579 CB LYS W 37 3.002 -12.381 -8.391 1.00 0.00 C ATOM 580 CG LYS W 37 1.644 -12.354 -9.083 1.00 0.00 C ATOM 581 CD LYS W 37 1.312 -13.697 -9.719 1.00 0.00 C ATOM 582 CE LYS W 37 1.219 -14.810 -8.693 1.00 0.00 C ATOM 583 NZ LYS W 37 0.137 -14.566 -7.702 1.00 0.00 N ATOM 584 OXT LYS W 37 2.918 -9.718 -9.727 1.00 0.00 O ATOM 0 H LYS W 37 1.633 -10.042 -7.450 1.00 0.00 H new ATOM 0 HA LYS W 37 4.331 -11.208 -7.192 1.00 0.00 H new ATOM 0 HB2 LYS W 37 3.754 -12.710 -9.108 1.00 0.00 H new ATOM 0 HB3 LYS W 37 2.975 -13.123 -7.593 1.00 0.00 H new ATOM 0 HG2 LYS W 37 0.872 -12.092 -8.360 1.00 0.00 H new ATOM 0 HG3 LYS W 37 1.640 -11.578 -9.848 1.00 0.00 H new ATOM 0 HD2 LYS W 37 0.366 -13.619 -10.255 1.00 0.00 H new ATOM 0 HD3 LYS W 37 2.076 -13.947 -10.455 1.00 0.00 H new ATOM 0 HE2 LYS W 37 1.038 -15.757 -9.201 1.00 0.00 H new ATOM 0 HE3 LYS W 37 2.172 -14.904 -8.173 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 0.018 -15.408 -7.104 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 0.389 -13.751 -7.106 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 -0.753 -14.367 -8.202 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N GLY P 101 -0.141 18.737 -8.267 1.00 0.00 N ATOM 600 CA GLY P 101 1.002 18.292 -7.433 1.00 0.00 C ATOM 601 C GLY P 101 0.960 16.802 -7.184 1.00 0.00 C ATOM 602 O GLY P 101 0.048 16.125 -7.660 1.00 0.00 O ATOM 0 HA2 GLY P 101 1.938 18.553 -7.928 1.00 0.00 H new ATOM 0 HA3 GLY P 101 0.986 18.822 -6.480 1.00 0.00 H new ATOM 608 N PRO P 102 1.935 16.253 -6.447 1.00 0.00 N ATOM 609 CA PRO P 102 1.951 14.833 -6.120 1.00 0.00 C ATOM 610 C PRO P 102 0.972 14.516 -4.995 1.00 0.00 C ATOM 611 O PRO P 102 0.724 15.354 -4.124 1.00 0.00 O ATOM 612 CB PRO P 102 3.392 14.595 -5.670 1.00 0.00 C ATOM 613 CG PRO P 102 3.840 15.905 -5.118 1.00 0.00 C ATOM 614 CD PRO P 102 3.101 16.968 -5.888 1.00 0.00 C ATOM 0 HA PRO P 102 1.651 14.201 -6.956 1.00 0.00 H new ATOM 0 HB2 PRO P 102 3.446 13.809 -4.917 1.00 0.00 H new ATOM 0 HB3 PRO P 102 4.020 14.282 -6.504 1.00 0.00 H new ATOM 0 HG2 PRO P 102 3.619 15.973 -4.053 1.00 0.00 H new ATOM 0 HG3 PRO P 102 4.918 16.024 -5.228 1.00 0.00 H new ATOM 0 HD2 PRO P 102 2.794 17.790 -5.241 1.00 0.00 H new ATOM 0 HD3 PRO P 102 3.722 17.397 -6.675 1.00 0.00 H new ATOM 622 N PRO P 103 0.389 13.312 -4.997 1.00 0.00 N ATOM 623 CA PRO P 103 -0.572 12.925 -3.970 1.00 0.00 C ATOM 624 C PRO P 103 0.104 12.537 -2.664 1.00 0.00 C ATOM 625 O PRO P 103 1.207 11.987 -2.663 1.00 0.00 O ATOM 626 CB PRO P 103 -1.258 11.704 -4.578 1.00 0.00 C ATOM 627 CG PRO P 103 -0.238 11.107 -5.491 1.00 0.00 C ATOM 628 CD PRO P 103 0.611 12.245 -5.991 1.00 0.00 C ATOM 0 HA PRO P 103 -1.248 13.742 -3.718 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -1.561 10.996 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -2.159 11.987 -5.123 1.00 0.00 H new ATOM 0 HG2 PRO P 103 0.371 10.372 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -0.717 10.588 -6.321 1.00 0.00 H new ATOM 0 HD2 PRO P 103 1.663 11.964 -6.049 1.00 0.00 H new ATOM 0 HD3 PRO P 103 0.310 12.560 -6.990 1.00 0.00 H new ATOM 636 N LEU P 104 -0.559 12.822 -1.555 1.00 0.00 N ATOM 637 CA LEU P 104 -0.088 12.366 -0.257 1.00 0.00 C ATOM 638 C LEU P 104 -0.483 10.913 -0.057 1.00 0.00 C ATOM 639 O LEU P 104 -1.530 10.482 -0.544 1.00 0.00 O ATOM 640 CB LEU P 104 -0.654 13.229 0.881 1.00 0.00 C ATOM 641 CG LEU P 104 0.042 14.578 1.103 1.00 0.00 C ATOM 642 CD1 LEU P 104 1.525 14.377 1.371 1.00 0.00 C ATOM 643 CD2 LEU P 104 -0.165 15.503 -0.087 1.00 0.00 C ATOM 0 H LEU P 104 -1.422 13.365 -1.527 1.00 0.00 H new ATOM 0 HA LEU P 104 0.998 12.459 -0.234 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -1.709 13.414 0.681 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.601 12.657 1.807 1.00 0.00 H new ATOM 0 HG LEU P 104 -0.407 15.048 1.978 1.00 0.00 H new ATOM 0 HD11 LEU P 104 2.001 15.345 1.526 1.00 0.00 H new ATOM 0 HD12 LEU P 104 1.654 13.763 2.262 1.00 0.00 H new ATOM 0 HD13 LEU P 104 1.985 13.879 0.517 1.00 0.00 H new ATOM 0 HD21 LEU P 104 0.339 16.452 0.098 1.00 0.00 H new ATOM 0 HD22 LEU P 104 0.249 15.041 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -1.231 15.680 -0.229 1.00 0.00 H new ATOM 655 N ILE P 105 0.342 10.160 0.647 1.00 0.00 N ATOM 656 CA ILE P 105 0.002 8.787 0.973 1.00 0.00 C ATOM 657 C ILE P 105 -0.955 8.779 2.162 1.00 0.00 C ATOM 658 O ILE P 105 -0.880 9.654 3.028 1.00 0.00 O ATOM 659 CB ILE P 105 1.262 7.907 1.293 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.428 8.260 0.358 1.00 0.00 C ATOM 661 CG2 ILE P 105 0.938 6.431 1.156 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.198 9.500 0.749 1.00 0.00 C ATOM 0 H ILE P 105 1.246 10.473 1.002 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.472 8.347 0.096 1.00 0.00 H new ATOM 0 HB ILE P 105 1.555 8.115 2.322 1.00 0.00 H new ATOM 0 HG12 ILE P 105 3.117 7.416 0.325 1.00 0.00 H new ATOM 0 HG13 ILE P 105 2.039 8.394 -0.651 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.826 5.841 1.382 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.140 6.168 1.851 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.614 6.223 0.136 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.001 9.671 0.032 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.527 10.359 0.753 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.622 9.366 1.744 1.00 0.00 H new ATOM 674 N PRO P 106 -1.864 7.807 2.221 1.00 0.00 N ATOM 675 CA PRO P 106 -2.611 7.516 3.437 1.00 0.00 C ATOM 676 C PRO P 106 -1.675 6.800 4.381 1.00 0.00 C ATOM 677 O PRO P 106 -0.739 6.170 3.920 1.00 0.00 O ATOM 678 CB PRO P 106 -3.717 6.546 2.972 1.00 0.00 C ATOM 679 CG PRO P 106 -3.678 6.570 1.481 1.00 0.00 C ATOM 680 CD PRO P 106 -2.279 6.948 1.106 1.00 0.00 C ATOM 0 HA PRO P 106 -3.017 8.397 3.935 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.540 5.540 3.352 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.693 6.859 3.343 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -3.942 5.596 1.069 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -4.395 7.289 1.084 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.636 6.073 1.008 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.244 7.477 0.153 1.00 0.00 H new ATOM 688 N PRO P 107 -1.808 6.915 5.695 1.00 0.00 N ATOM 689 CA PRO P 107 -0.966 6.106 6.544 1.00 0.00 C ATOM 690 C PRO P 107 -1.502 4.685 6.585 1.00 0.00 C ATOM 691 O PRO P 107 -2.717 4.476 6.592 1.00 0.00 O ATOM 692 CB PRO P 107 -1.090 6.778 7.922 1.00 0.00 C ATOM 693 CG PRO P 107 -1.930 8.007 7.720 1.00 0.00 C ATOM 694 CD PRO P 107 -2.693 7.807 6.440 1.00 0.00 C ATOM 0 HA PRO P 107 0.068 6.043 6.204 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.554 6.104 8.642 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.108 7.039 8.317 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -2.612 8.151 8.558 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -1.304 8.898 7.662 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.671 7.359 6.614 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -2.862 8.747 5.914 1.00 0.00 H new ATOM 702 N PRO P 108 -0.623 3.682 6.616 1.00 0.00 N ATOM 703 CA PRO P 108 -1.033 2.304 6.787 1.00 0.00 C ATOM 704 C PRO P 108 -1.285 1.970 8.255 1.00 0.00 C ATOM 705 O PRO P 108 -0.654 2.537 9.147 1.00 0.00 O ATOM 706 CB PRO P 108 0.131 1.492 6.201 1.00 0.00 C ATOM 707 CG PRO P 108 1.165 2.490 5.791 1.00 0.00 C ATOM 708 CD PRO P 108 0.834 3.782 6.448 1.00 0.00 C ATOM 0 HA PRO P 108 -1.977 2.084 6.289 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.531 0.796 6.938 1.00 0.00 H new ATOM 0 HB3 PRO P 108 -0.198 0.898 5.348 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.159 2.154 6.087 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.177 2.604 4.707 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.347 3.896 7.403 1.00 0.00 H new ATOM 0 HD3 PRO P 108 1.115 4.636 5.831 1.00 0.00 H new ATOM 716 N PRO P 109 -2.211 1.049 8.515 1.00 0.00 N ATOM 717 CA PRO P 109 -2.503 0.574 9.867 1.00 0.00 C ATOM 718 C PRO P 109 -1.441 -0.396 10.369 1.00 0.00 C ATOM 719 O PRO P 109 -1.543 -1.605 10.075 1.00 0.00 O ATOM 720 CB PRO P 109 -3.840 -0.148 9.691 1.00 0.00 C ATOM 721 CG PRO P 109 -3.828 -0.608 8.272 1.00 0.00 C ATOM 722 CD PRO P 109 -3.090 0.443 7.510 1.00 0.00 C ATOM 723 OXT PRO P 109 -0.503 0.059 11.051 1.00 0.00 O ATOM 0 HA PRO P 109 -2.526 1.382 10.599 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.932 -0.987 10.380 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.680 0.518 9.886 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -3.336 -1.576 8.179 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.842 -0.728 7.891 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.520 0.014 6.686 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.771 1.177 7.079 1.00 0.00 H new TER 731 PRO P 109