USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=15 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 156:sc= -0.395! USER MOD Set 1.2: W 28 SER OG : rot -110:sc= 1.27 USER MOD Single : W 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 49:sc= 0.0639 USER MOD Single : W 6 SER OG : rot 88:sc= -1.26! USER MOD Single : W 9 THR OG1 : rot -114:sc= 0.346! USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 12 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.21) USER MOD Single : W 13 THR OG1 : rot 180:sc= 0 USER MOD Single : W 17 LYS NZ :NH3+ -167:sc= 1.18 (180deg=1.02) 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 : amide:sc= -6.34! C(o=-6.3!,f=-20!) USER MOD Single : W 23 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : W 25 THR OG1 : rot -34:sc= 0.877 USER MOD Single : W 29 THR OG1 : rot 15:sc= -1.56! USER MOD Single : W 32 LYS NZ :NH3+ -150:sc= 1.16 (180deg=0.925) USER MOD Single : W 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 37 LYS NZ :NH3+ 180:sc= 1.82 (180deg=1.82) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -1.015 -18.041 -15.840 1.00 0.00 N ATOM 2 CA GLY W 1 -1.788 -16.791 -15.656 1.00 0.00 C ATOM 3 C GLY W 1 -3.161 -17.026 -15.061 1.00 0.00 C ATOM 4 O GLY W 1 -4.164 -16.566 -15.596 1.00 0.00 O ATOM 0 H1 GLY W 1 -0.086 -17.817 -16.250 1.00 0.00 H new ATOM 0 H2 GLY W 1 -0.884 -18.507 -14.920 1.00 0.00 H new ATOM 0 H3 GLY W 1 -1.531 -18.678 -16.480 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -1.228 -16.116 -15.008 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -1.896 -16.292 -16.619 1.00 0.00 H new ATOM 10 N ALA W 2 -3.211 -17.760 -13.959 1.00 0.00 N ATOM 11 CA ALA W 2 -4.444 -17.918 -13.205 1.00 0.00 C ATOM 12 C ALA W 2 -4.383 -17.047 -11.960 1.00 0.00 C ATOM 13 O ALA W 2 -5.307 -17.021 -11.145 1.00 0.00 O ATOM 14 CB ALA W 2 -4.662 -19.375 -12.830 1.00 0.00 C ATOM 0 H ALA W 2 -2.410 -18.256 -13.567 1.00 0.00 H new ATOM 0 HA ALA W 2 -5.286 -17.605 -13.823 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -5.590 -19.471 -12.266 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -4.724 -19.978 -13.736 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -3.829 -19.722 -12.219 1.00 0.00 H new ATOM 20 N THR W 3 -3.271 -16.338 -11.828 1.00 0.00 N ATOM 21 CA THR W 3 -3.030 -15.474 -10.693 1.00 0.00 C ATOM 22 C THR W 3 -3.444 -14.037 -10.992 1.00 0.00 C ATOM 23 O THR W 3 -2.761 -13.320 -11.726 1.00 0.00 O ATOM 24 CB THR W 3 -1.544 -15.514 -10.296 1.00 0.00 C ATOM 25 OG1 THR W 3 -0.730 -15.522 -11.478 1.00 0.00 O ATOM 26 CG2 THR W 3 -1.241 -16.747 -9.455 1.00 0.00 C ATOM 0 H THR W 3 -2.512 -16.349 -12.509 1.00 0.00 H new ATOM 0 HA THR W 3 -3.636 -15.840 -9.864 1.00 0.00 H new ATOM 0 HB THR W 3 -1.320 -14.628 -9.702 1.00 0.00 H new ATOM 0 HG1 THR W 3 -1.028 -14.813 -12.085 1.00 0.00 H new ATOM 0 HG21 THR W 3 -0.185 -16.754 -9.186 1.00 0.00 H new ATOM 0 HG22 THR W 3 -1.846 -16.727 -8.548 1.00 0.00 H new ATOM 0 HG23 THR W 3 -1.475 -17.644 -10.027 1.00 0.00 H new ATOM 34 N ALA W 4 -4.578 -13.635 -10.452 1.00 0.00 N ATOM 35 CA ALA W 4 -5.024 -12.259 -10.553 1.00 0.00 C ATOM 36 C ALA W 4 -5.152 -11.671 -9.160 1.00 0.00 C ATOM 37 O ALA W 4 -6.166 -11.863 -8.482 1.00 0.00 O ATOM 38 CB ALA W 4 -6.343 -12.170 -11.309 1.00 0.00 C ATOM 0 H ALA W 4 -5.211 -14.246 -9.936 1.00 0.00 H new ATOM 0 HA ALA W 4 -4.288 -11.683 -11.115 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -6.657 -11.128 -11.372 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -6.214 -12.571 -12.314 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -7.104 -12.747 -10.783 1.00 0.00 H new ATOM 44 N VAL W 5 -4.107 -10.988 -8.716 1.00 0.00 N ATOM 45 CA VAL W 5 -4.086 -10.438 -7.372 1.00 0.00 C ATOM 46 C VAL W 5 -4.886 -9.141 -7.310 1.00 0.00 C ATOM 47 O VAL W 5 -5.450 -8.695 -8.315 1.00 0.00 O ATOM 48 CB VAL W 5 -2.638 -10.193 -6.861 1.00 0.00 C ATOM 49 CG1 VAL W 5 -1.796 -11.453 -7.018 1.00 0.00 C ATOM 50 CG2 VAL W 5 -1.977 -9.012 -7.567 1.00 0.00 C ATOM 0 H VAL W 5 -3.267 -10.803 -9.265 1.00 0.00 H new ATOM 0 HA VAL W 5 -4.547 -11.178 -6.718 1.00 0.00 H new ATOM 0 HB VAL W 5 -2.702 -9.943 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -0.786 -11.263 -6.655 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -2.242 -12.263 -6.441 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -1.757 -11.736 -8.070 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -0.967 -8.876 -7.180 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -1.932 -9.207 -8.638 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -2.559 -8.108 -7.387 1.00 0.00 H new ATOM 60 N SER W 6 -4.937 -8.545 -6.131 1.00 0.00 N ATOM 61 CA SER W 6 -5.581 -7.259 -5.954 1.00 0.00 C ATOM 62 C SER W 6 -4.681 -6.183 -6.470 1.00 0.00 C ATOM 63 O SER W 6 -3.484 -6.393 -6.636 1.00 0.00 O ATOM 64 CB SER W 6 -5.911 -7.038 -4.501 1.00 0.00 C ATOM 65 OG SER W 6 -6.382 -8.238 -3.908 1.00 0.00 O ATOM 0 H SER W 6 -4.537 -8.936 -5.278 1.00 0.00 H new ATOM 0 HA SER W 6 -6.515 -7.235 -6.515 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.026 -6.687 -3.971 1.00 0.00 H new ATOM 0 HB3 SER W 6 -6.668 -6.259 -4.409 1.00 0.00 H new ATOM 0 HG SER W 6 -5.622 -8.754 -3.567 1.00 0.00 H new ATOM 71 N GLU W 7 -5.250 -5.040 -6.750 1.00 0.00 N ATOM 72 CA GLU W 7 -4.460 -3.976 -7.275 1.00 0.00 C ATOM 73 C GLU W 7 -3.648 -3.408 -6.143 1.00 0.00 C ATOM 74 O GLU W 7 -4.173 -2.831 -5.191 1.00 0.00 O ATOM 75 CB GLU W 7 -5.327 -2.919 -7.954 1.00 0.00 C ATOM 76 CG GLU W 7 -5.998 -3.432 -9.220 1.00 0.00 C ATOM 77 CD GLU W 7 -6.796 -2.374 -9.949 1.00 0.00 C ATOM 78 OE1 GLU W 7 -6.257 -1.276 -10.189 1.00 0.00 O ATOM 79 OE2 GLU W 7 -7.955 -2.657 -10.326 1.00 0.00 O ATOM 0 H GLU W 7 -6.240 -4.831 -6.624 1.00 0.00 H new ATOM 0 HA GLU W 7 -3.791 -4.348 -8.051 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.091 -2.579 -7.255 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -4.712 -2.054 -8.199 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -5.236 -3.828 -9.891 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -6.658 -4.261 -8.962 1.00 0.00 H new ATOM 86 N TRP W 8 -2.365 -3.625 -6.262 1.00 0.00 N ATOM 87 CA TRP W 8 -1.413 -3.279 -5.227 1.00 0.00 C ATOM 88 C TRP W 8 -0.494 -2.195 -5.760 1.00 0.00 C ATOM 89 O TRP W 8 0.383 -2.465 -6.584 1.00 0.00 O ATOM 90 CB TRP W 8 -0.542 -4.509 -4.861 1.00 0.00 C ATOM 91 CG TRP W 8 -1.293 -5.713 -4.347 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.093 -7.032 -4.648 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.378 -5.681 -3.460 1.00 0.00 C ATOM 94 NE1 TRP W 8 -1.986 -7.818 -3.948 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.806 -6.997 -3.223 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.019 -4.652 -2.851 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -3.875 -7.282 -2.371 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.077 -4.918 -2.044 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.513 -6.209 -1.801 1.00 0.00 C ATOM 0 H TRP W 8 -1.942 -4.051 -7.087 1.00 0.00 H new ATOM 0 HA TRP W 8 -1.955 -2.941 -4.344 1.00 0.00 H new ATOM 0 HB2 TRP W 8 0.024 -4.806 -5.744 1.00 0.00 H new ATOM 0 HB3 TRP W 8 0.183 -4.206 -4.105 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -0.346 -7.404 -5.333 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.028 -8.837 -3.968 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -2.692 -3.635 -3.006 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.185 -8.297 -2.170 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.596 -4.095 -1.576 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.364 -6.374 -1.156 1.00 0.00 H new ATOM 110 N THR W 9 -0.711 -0.964 -5.321 1.00 0.00 N ATOM 111 CA THR W 9 0.114 0.137 -5.779 1.00 0.00 C ATOM 112 C THR W 9 1.219 0.417 -4.807 1.00 0.00 C ATOM 113 O THR W 9 1.428 -0.277 -3.811 1.00 0.00 O ATOM 114 CB THR W 9 -0.681 1.455 -5.999 1.00 0.00 C ATOM 115 OG1 THR W 9 0.136 2.506 -6.545 1.00 0.00 O ATOM 116 CG2 THR W 9 -1.347 1.932 -4.710 1.00 0.00 C ATOM 0 H THR W 9 -1.442 -0.707 -4.657 1.00 0.00 H new ATOM 0 HA THR W 9 0.514 -0.185 -6.741 1.00 0.00 H new ATOM 0 HB THR W 9 -1.456 1.220 -6.729 1.00 0.00 H new ATOM 0 HG1 THR W 9 0.223 3.227 -5.888 1.00 0.00 H new ATOM 0 HG21 THR W 9 -1.893 2.855 -4.903 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.039 1.169 -4.354 1.00 0.00 H new ATOM 0 HG23 THR W 9 -0.585 2.113 -3.952 1.00 0.00 H new ATOM 124 N GLU W 10 1.863 1.484 -5.111 1.00 0.00 N ATOM 125 CA GLU W 10 3.028 1.927 -4.386 1.00 0.00 C ATOM 126 C GLU W 10 2.706 3.191 -3.642 1.00 0.00 C ATOM 127 O GLU W 10 2.530 4.253 -4.243 1.00 0.00 O ATOM 128 CB GLU W 10 4.202 2.224 -5.310 1.00 0.00 C ATOM 129 CG GLU W 10 4.721 1.051 -6.115 1.00 0.00 C ATOM 130 CD GLU W 10 5.911 1.461 -6.962 1.00 0.00 C ATOM 131 OE1 GLU W 10 6.926 1.910 -6.380 1.00 0.00 O ATOM 132 OE2 GLU W 10 5.820 1.383 -8.203 1.00 0.00 O ATOM 0 H GLU W 10 1.601 2.096 -5.884 1.00 0.00 H new ATOM 0 HA GLU W 10 3.306 1.121 -3.707 1.00 0.00 H new ATOM 0 HB2 GLU W 10 3.905 3.012 -6.002 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.021 2.619 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU W 10 5.009 0.242 -5.443 1.00 0.00 H new ATOM 0 HG3 GLU W 10 3.928 0.666 -6.756 1.00 0.00 H new ATOM 139 N TYR W 11 2.637 3.086 -2.351 1.00 0.00 N ATOM 140 CA TYR W 11 2.444 4.244 -1.535 1.00 0.00 C ATOM 141 C TYR W 11 3.490 4.283 -0.440 1.00 0.00 C ATOM 142 O TYR W 11 3.294 3.790 0.663 1.00 0.00 O ATOM 143 CB TYR W 11 1.020 4.288 -0.994 1.00 0.00 C ATOM 144 CG TYR W 11 0.232 5.404 -1.630 1.00 0.00 C ATOM 145 CD1 TYR W 11 0.706 6.694 -1.541 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.944 5.180 -2.327 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.044 7.755 -2.109 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.629 6.230 -2.916 1.00 0.00 C ATOM 149 CZ TYR W 11 -1.132 7.523 -2.803 1.00 0.00 C ATOM 150 OH TYR W 11 -1.804 8.575 -3.392 1.00 0.00 O ATOM 0 H TYR W 11 2.712 2.207 -1.838 1.00 0.00 H new ATOM 0 HA TYR W 11 2.574 5.143 -2.138 1.00 0.00 H new ATOM 0 HB2 TYR W 11 0.526 3.335 -1.184 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.043 4.425 0.087 1.00 0.00 H new ATOM 0 HD1 TYR W 11 1.627 6.877 -1.008 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.331 4.175 -2.412 1.00 0.00 H new ATOM 0 HE1 TYR W 11 0.435 8.757 -2.016 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.544 6.045 -3.460 1.00 0.00 H new ATOM 0 HH TYR W 11 -2.609 8.240 -3.840 1.00 0.00 H new ATOM 160 N LYS W 12 4.633 4.841 -0.781 1.00 0.00 N ATOM 161 CA LYS W 12 5.754 4.864 0.127 1.00 0.00 C ATOM 162 C LYS W 12 5.721 6.127 0.964 1.00 0.00 C ATOM 163 O LYS W 12 5.714 7.236 0.430 1.00 0.00 O ATOM 164 CB LYS W 12 7.086 4.756 -0.634 1.00 0.00 C ATOM 165 CG LYS W 12 7.252 3.461 -1.423 1.00 0.00 C ATOM 166 CD LYS W 12 6.675 3.555 -2.831 1.00 0.00 C ATOM 167 CE LYS W 12 7.566 4.379 -3.751 1.00 0.00 C ATOM 168 NZ LYS W 12 7.081 4.366 -5.158 1.00 0.00 N ATOM 0 H LYS W 12 4.807 5.285 -1.683 1.00 0.00 H new ATOM 0 HA LYS W 12 5.676 4.001 0.788 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.169 5.599 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.907 4.842 0.078 1.00 0.00 H new ATOM 0 HG2 LYS W 12 8.311 3.210 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.762 2.648 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS W 12 6.555 2.553 -3.243 1.00 0.00 H new ATOM 0 HD3 LYS W 12 5.682 4.003 -2.788 1.00 0.00 H new ATOM 0 HE2 LYS W 12 7.606 5.407 -3.391 1.00 0.00 H new ATOM 0 HE3 LYS W 12 8.583 3.989 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 7.814 4.761 -5.781 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 6.873 3.388 -5.445 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 6.217 4.940 -5.233 1.00 0.00 H new ATOM 182 N THR W 13 5.692 5.947 2.268 1.00 0.00 N ATOM 183 CA THR W 13 5.596 7.057 3.189 1.00 0.00 C ATOM 184 C THR W 13 6.985 7.637 3.465 1.00 0.00 C ATOM 185 O THR W 13 7.986 7.149 2.926 1.00 0.00 O ATOM 186 CB THR W 13 4.929 6.595 4.500 1.00 0.00 C ATOM 187 OG1 THR W 13 5.705 5.551 5.106 1.00 0.00 O ATOM 188 CG2 THR W 13 3.526 6.084 4.232 1.00 0.00 C ATOM 0 H THR W 13 5.734 5.032 2.716 1.00 0.00 H new ATOM 0 HA THR W 13 4.981 7.839 2.742 1.00 0.00 H new ATOM 0 HB THR W 13 4.875 7.449 5.175 1.00 0.00 H new ATOM 0 HG1 THR W 13 5.275 5.265 5.939 1.00 0.00 H new ATOM 0 HG21 THR W 13 3.071 5.762 5.169 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.926 6.881 3.792 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.571 5.241 3.542 1.00 0.00 H new ATOM 196 N ALA W 14 7.053 8.653 4.321 1.00 0.00 N ATOM 197 CA ALA W 14 8.314 9.340 4.598 1.00 0.00 C ATOM 198 C ALA W 14 9.210 8.511 5.515 1.00 0.00 C ATOM 199 O ALA W 14 10.347 8.887 5.798 1.00 0.00 O ATOM 200 CB ALA W 14 8.044 10.707 5.211 1.00 0.00 C ATOM 0 H ALA W 14 6.252 9.019 4.835 1.00 0.00 H new ATOM 0 HA ALA W 14 8.840 9.473 3.653 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.990 11.209 5.413 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.456 11.307 4.517 1.00 0.00 H new ATOM 0 HB3 ALA W 14 7.492 10.585 6.143 1.00 0.00 H new ATOM 206 N ASP W 15 8.694 7.377 5.968 1.00 0.00 N ATOM 207 CA ASP W 15 9.464 6.468 6.810 1.00 0.00 C ATOM 208 C ASP W 15 10.475 5.698 5.963 1.00 0.00 C ATOM 209 O ASP W 15 11.400 5.072 6.479 1.00 0.00 O ATOM 210 CB ASP W 15 8.523 5.497 7.534 1.00 0.00 C ATOM 211 CG ASP W 15 9.226 4.671 8.591 1.00 0.00 C ATOM 212 OD1 ASP W 15 9.739 3.584 8.266 1.00 0.00 O ATOM 213 OD2 ASP W 15 9.261 5.103 9.758 1.00 0.00 O ATOM 0 H ASP W 15 7.745 7.063 5.767 1.00 0.00 H new ATOM 0 HA ASP W 15 10.006 7.049 7.556 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.715 6.061 7.999 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.066 4.830 6.803 1.00 0.00 H new ATOM 218 N GLY W 16 10.303 5.775 4.649 1.00 0.00 N ATOM 219 CA GLY W 16 11.182 5.071 3.742 1.00 0.00 C ATOM 220 C GLY W 16 10.805 3.613 3.594 1.00 0.00 C ATOM 221 O GLY W 16 11.667 2.755 3.419 1.00 0.00 O ATOM 0 H GLY W 16 9.566 6.316 4.196 1.00 0.00 H new ATOM 0 HA2 GLY W 16 11.153 5.553 2.765 1.00 0.00 H new ATOM 0 HA3 GLY W 16 12.208 5.144 4.103 1.00 0.00 H new ATOM 225 N LYS W 17 9.514 3.334 3.671 1.00 0.00 N ATOM 226 CA LYS W 17 9.017 1.975 3.525 1.00 0.00 C ATOM 227 C LYS W 17 8.102 1.886 2.314 1.00 0.00 C ATOM 228 O LYS W 17 7.359 2.829 2.021 1.00 0.00 O ATOM 229 CB LYS W 17 8.245 1.539 4.775 1.00 0.00 C ATOM 230 CG LYS W 17 9.065 1.538 6.055 1.00 0.00 C ATOM 231 CD LYS W 17 10.227 0.563 5.981 1.00 0.00 C ATOM 232 CE LYS W 17 10.934 0.424 7.323 1.00 0.00 C ATOM 233 NZ LYS W 17 11.480 1.717 7.810 1.00 0.00 N ATOM 0 H LYS W 17 8.789 4.033 3.834 1.00 0.00 H new ATOM 0 HA LYS W 17 9.872 1.313 3.391 1.00 0.00 H new ATOM 0 HB2 LYS W 17 7.389 2.201 4.907 1.00 0.00 H new ATOM 0 HB3 LYS W 17 7.850 0.536 4.611 1.00 0.00 H new ATOM 0 HG2 LYS W 17 9.445 2.542 6.244 1.00 0.00 H new ATOM 0 HG3 LYS W 17 8.424 1.276 6.897 1.00 0.00 H new ATOM 0 HD2 LYS W 17 9.863 -0.413 5.659 1.00 0.00 H new ATOM 0 HD3 LYS W 17 10.939 0.902 5.228 1.00 0.00 H new ATOM 0 HE2 LYS W 17 10.236 0.027 8.060 1.00 0.00 H new ATOM 0 HE3 LYS W 17 11.745 -0.298 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 12.133 1.542 8.601 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 11.990 2.191 7.038 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 10.700 2.324 8.133 1.00 0.00 H new ATOM 247 N THR W 18 8.142 0.759 1.622 1.00 0.00 N ATOM 248 CA THR W 18 7.270 0.545 0.483 1.00 0.00 C ATOM 249 C THR W 18 5.928 0.015 0.962 1.00 0.00 C ATOM 250 O THR W 18 5.711 -1.191 1.053 1.00 0.00 O ATOM 251 CB THR W 18 7.893 -0.433 -0.536 1.00 0.00 C ATOM 252 OG1 THR W 18 9.230 -0.013 -0.859 1.00 0.00 O ATOM 253 CG2 THR W 18 7.056 -0.495 -1.811 1.00 0.00 C ATOM 0 H THR W 18 8.768 -0.019 1.830 1.00 0.00 H new ATOM 0 HA THR W 18 7.130 1.501 -0.021 1.00 0.00 H new ATOM 0 HB THR W 18 7.918 -1.426 -0.087 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.622 -0.637 -1.505 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.515 -1.190 -2.514 1.00 0.00 H new ATOM 0 HG22 THR W 18 6.049 -0.835 -1.569 1.00 0.00 H new ATOM 0 HG23 THR W 18 7.006 0.496 -2.262 1.00 0.00 H new ATOM 261 N TYR W 19 5.052 0.940 1.308 1.00 0.00 N ATOM 262 CA TYR W 19 3.734 0.611 1.798 1.00 0.00 C ATOM 263 C TYR W 19 2.800 0.490 0.596 1.00 0.00 C ATOM 264 O TYR W 19 2.887 1.272 -0.349 1.00 0.00 O ATOM 265 CB TYR W 19 3.342 1.696 2.847 1.00 0.00 C ATOM 266 CG TYR W 19 1.881 2.129 2.955 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.816 1.225 2.863 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.556 3.480 3.175 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.490 1.649 2.973 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.270 3.874 3.286 1.00 0.00 C ATOM 271 CZ TYR W 19 -0.756 2.972 3.180 1.00 0.00 C ATOM 272 OH TYR W 19 -2.055 3.396 3.305 1.00 0.00 O ATOM 0 H TYR W 19 5.238 1.941 1.256 1.00 0.00 H new ATOM 0 HA TYR W 19 3.678 -0.348 2.313 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.651 1.333 3.827 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.934 2.586 2.636 1.00 0.00 H new ATOM 0 HD1 TYR W 19 1.022 0.177 2.703 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.346 4.212 3.256 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.300 0.938 2.896 1.00 0.00 H new ATOM 0 HE2 TYR W 19 0.046 4.916 3.461 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.078 4.235 3.810 1.00 0.00 H new ATOM 282 N TYR W 20 1.948 -0.520 0.595 1.00 0.00 N ATOM 283 CA TYR W 20 1.079 -0.762 -0.546 1.00 0.00 C ATOM 284 C TYR W 20 -0.326 -0.302 -0.198 1.00 0.00 C ATOM 285 O TYR W 20 -0.794 -0.507 0.919 1.00 0.00 O ATOM 286 CB TYR W 20 1.001 -2.262 -0.914 1.00 0.00 C ATOM 287 CG TYR W 20 2.331 -2.979 -1.127 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.946 -2.898 -2.367 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.959 -3.765 -0.134 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.130 -3.555 -2.629 1.00 0.00 C ATOM 291 CE2 TYR W 20 4.144 -4.426 -0.407 1.00 0.00 C ATOM 292 CZ TYR W 20 4.723 -4.316 -1.650 1.00 0.00 C ATOM 293 OH TYR W 20 5.904 -4.975 -1.919 1.00 0.00 O ATOM 0 H TYR W 20 1.838 -1.181 1.364 1.00 0.00 H new ATOM 0 HA TYR W 20 1.492 -0.215 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.457 -2.780 -0.124 1.00 0.00 H new ATOM 0 HB3 TYR W 20 0.410 -2.360 -1.825 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.487 -2.307 -3.146 1.00 0.00 H new ATOM 0 HD2 TYR W 20 2.511 -3.850 0.845 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.591 -3.472 -3.602 1.00 0.00 H new ATOM 0 HE2 TYR W 20 4.614 -5.028 0.356 1.00 0.00 H new ATOM 0 HH TYR W 20 6.193 -5.468 -1.122 1.00 0.00 H new ATOM 303 N TYR W 21 -1.027 0.277 -1.149 1.00 0.00 N ATOM 304 CA TYR W 21 -2.401 0.667 -0.899 1.00 0.00 C ATOM 305 C TYR W 21 -3.295 -0.184 -1.780 1.00 0.00 C ATOM 306 O TYR W 21 -3.113 -0.266 -2.996 1.00 0.00 O ATOM 307 CB TYR W 21 -2.631 2.175 -1.129 1.00 0.00 C ATOM 308 CG TYR W 21 -4.034 2.661 -0.779 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.071 2.519 -1.697 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.331 3.265 0.458 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.348 2.957 -1.407 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.611 3.699 0.743 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.613 3.543 -0.190 1.00 0.00 C ATOM 314 OH TYR W 21 -7.889 3.980 0.097 1.00 0.00 O ATOM 0 H TYR W 21 -0.679 0.486 -2.085 1.00 0.00 H new ATOM 0 HA TYR W 21 -2.644 0.496 0.150 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -1.908 2.735 -0.536 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.431 2.405 -2.176 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -4.873 2.058 -2.653 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.549 3.390 1.192 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.138 2.840 -2.134 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -5.826 4.160 1.696 1.00 0.00 H new ATOM 0 HH TYR W 21 -7.907 4.368 0.997 1.00 0.00 H new ATOM 324 N ASN W 22 -4.216 -0.854 -1.126 1.00 0.00 N ATOM 325 CA ASN W 22 -5.079 -1.839 -1.742 1.00 0.00 C ATOM 326 C ASN W 22 -6.152 -1.158 -2.572 1.00 0.00 C ATOM 327 O ASN W 22 -6.990 -0.425 -2.049 1.00 0.00 O ATOM 328 CB ASN W 22 -5.678 -2.707 -0.613 1.00 0.00 C ATOM 329 CG ASN W 22 -6.865 -3.589 -0.997 1.00 0.00 C ATOM 330 OD1 ASN W 22 -7.736 -3.202 -1.754 1.00 0.00 O ATOM 331 ND2 ASN W 22 -6.918 -4.785 -0.436 1.00 0.00 N ATOM 0 H ASN W 22 -4.391 -0.727 -0.129 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.519 -2.476 -2.427 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -4.889 -3.347 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -5.989 -2.048 0.197 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -7.702 -5.407 -0.634 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -6.175 -5.086 0.195 1.00 0.00 H new ATOM 338 N ASN W 23 -6.112 -1.399 -3.872 1.00 0.00 N ATOM 339 CA ASN W 23 -7.127 -0.881 -4.773 1.00 0.00 C ATOM 340 C ASN W 23 -8.189 -1.943 -5.029 1.00 0.00 C ATOM 341 O ASN W 23 -9.050 -1.772 -5.888 1.00 0.00 O ATOM 342 CB ASN W 23 -6.509 -0.426 -6.103 1.00 0.00 C ATOM 343 CG ASN W 23 -5.467 0.666 -5.934 1.00 0.00 C ATOM 344 OD1 ASN W 23 -4.278 0.388 -5.777 1.00 0.00 O ATOM 345 ND2 ASN W 23 -5.905 1.916 -5.981 1.00 0.00 N ATOM 0 H ASN W 23 -5.386 -1.951 -4.327 1.00 0.00 H new ATOM 0 HA ASN W 23 -7.589 -0.015 -4.300 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.051 -1.284 -6.596 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.301 -0.066 -6.760 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -5.248 2.690 -5.886 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -6.899 2.104 -6.113 1.00 0.00 H new ATOM 352 N ARG W 24 -8.125 -3.043 -4.275 1.00 0.00 N ATOM 353 CA ARG W 24 -9.128 -4.096 -4.380 1.00 0.00 C ATOM 354 C ARG W 24 -10.476 -3.574 -3.878 1.00 0.00 C ATOM 355 O ARG W 24 -11.351 -3.212 -4.662 1.00 0.00 O ATOM 356 CB ARG W 24 -8.738 -5.353 -3.592 1.00 0.00 C ATOM 357 CG ARG W 24 -9.687 -6.524 -3.835 1.00 0.00 C ATOM 358 CD ARG W 24 -9.217 -7.794 -3.147 1.00 0.00 C ATOM 359 NE ARG W 24 -10.010 -8.956 -3.548 1.00 0.00 N ATOM 360 CZ ARG W 24 -9.488 -10.120 -3.948 1.00 0.00 C ATOM 361 NH1 ARG W 24 -8.169 -10.271 -4.050 1.00 0.00 N ATOM 362 NH2 ARG W 24 -10.291 -11.125 -4.259 1.00 0.00 N ATOM 0 H ARG W 24 -7.392 -3.224 -3.590 1.00 0.00 H new ATOM 0 HA ARG W 24 -9.198 -4.377 -5.431 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -7.726 -5.649 -3.867 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -8.723 -5.119 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -10.682 -6.264 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -9.773 -6.704 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -8.168 -7.970 -3.386 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -9.280 -7.666 -2.066 1.00 0.00 H new ATOM 0 HE ARG W 24 -11.026 -8.873 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -7.548 -9.495 -3.822 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -7.780 -11.163 -4.356 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -11.302 -11.009 -4.193 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -9.899 -12.015 -4.565 1.00 0.00 H new ATOM 376 N THR W 25 -10.634 -3.541 -2.558 1.00 0.00 N ATOM 377 CA THR W 25 -11.823 -2.971 -1.936 1.00 0.00 C ATOM 378 C THR W 25 -11.522 -1.586 -1.366 1.00 0.00 C ATOM 379 O THR W 25 -12.377 -0.974 -0.723 1.00 0.00 O ATOM 380 CB THR W 25 -12.374 -3.882 -0.825 1.00 0.00 C ATOM 381 OG1 THR W 25 -13.568 -3.323 -0.252 1.00 0.00 O ATOM 382 CG2 THR W 25 -11.328 -4.059 0.242 1.00 0.00 C ATOM 0 H THR W 25 -9.949 -3.905 -1.896 1.00 0.00 H new ATOM 0 HA THR W 25 -12.583 -2.882 -2.712 1.00 0.00 H new ATOM 0 HB THR W 25 -12.624 -4.851 -1.258 1.00 0.00 H new ATOM 0 HG1 THR W 25 -13.502 -2.345 -0.247 1.00 0.00 H new ATOM 0 HG21 THR W 25 -11.717 -4.704 1.030 1.00 0.00 H new ATOM 0 HG22 THR W 25 -10.438 -4.514 -0.193 1.00 0.00 H new ATOM 0 HG23 THR W 25 -11.070 -3.087 0.663 1.00 0.00 H new ATOM 390 N LEU W 26 -10.305 -1.106 -1.634 1.00 0.00 N ATOM 391 CA LEU W 26 -9.760 0.103 -1.012 1.00 0.00 C ATOM 392 C LEU W 26 -9.378 -0.183 0.438 1.00 0.00 C ATOM 393 O LEU W 26 -10.177 -0.038 1.362 1.00 0.00 O ATOM 394 CB LEU W 26 -10.713 1.302 -1.120 1.00 0.00 C ATOM 395 CG LEU W 26 -10.972 1.790 -2.546 1.00 0.00 C ATOM 396 CD1 LEU W 26 -11.902 2.991 -2.539 1.00 0.00 C ATOM 397 CD2 LEU W 26 -9.661 2.135 -3.237 1.00 0.00 C ATOM 0 H LEU W 26 -9.665 -1.549 -2.294 1.00 0.00 H new ATOM 0 HA LEU W 26 -8.862 0.383 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -11.666 1.033 -0.665 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -10.303 2.127 -0.538 1.00 0.00 H new ATOM 0 HG LEU W 26 -11.454 0.986 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -12.074 3.324 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -12.852 2.713 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -11.448 3.800 -1.966 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -9.864 2.480 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -9.152 2.922 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.026 1.250 -3.276 1.00 0.00 H new ATOM 409 N GLU W 27 -8.142 -0.627 0.597 1.00 0.00 N ATOM 410 CA GLU W 27 -7.592 -1.060 1.875 1.00 0.00 C ATOM 411 C GLU W 27 -6.129 -0.603 1.947 1.00 0.00 C ATOM 412 O GLU W 27 -5.605 -0.092 0.965 1.00 0.00 O ATOM 413 CB GLU W 27 -7.734 -2.602 1.968 1.00 0.00 C ATOM 414 CG GLU W 27 -6.612 -3.338 2.695 1.00 0.00 C ATOM 415 CD GLU W 27 -6.836 -4.833 2.781 1.00 0.00 C ATOM 416 OE1 GLU W 27 -7.702 -5.264 3.570 1.00 0.00 O ATOM 417 OE2 GLU W 27 -6.137 -5.583 2.067 1.00 0.00 O ATOM 0 H GLU W 27 -7.478 -0.699 -0.174 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.124 -0.622 2.720 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.675 -2.830 2.469 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.807 -3.001 0.956 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -5.669 -3.147 2.182 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -6.514 -2.933 3.702 1.00 0.00 H new ATOM 424 N SER W 28 -5.482 -0.733 3.092 1.00 0.00 N ATOM 425 CA SER W 28 -4.053 -0.486 3.162 1.00 0.00 C ATOM 426 C SER W 28 -3.292 -1.761 3.506 1.00 0.00 C ATOM 427 O SER W 28 -3.793 -2.632 4.217 1.00 0.00 O ATOM 428 CB SER W 28 -3.743 0.605 4.177 1.00 0.00 C ATOM 429 OG SER W 28 -4.174 1.871 3.720 1.00 0.00 O ATOM 0 H SER W 28 -5.916 -1.004 3.974 1.00 0.00 H new ATOM 0 HA SER W 28 -3.725 -0.148 2.179 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.231 0.373 5.124 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.670 0.631 4.369 1.00 0.00 H new ATOM 0 HG SER W 28 -3.394 2.423 3.503 1.00 0.00 H new ATOM 435 N THR W 29 -2.074 -1.844 3.014 1.00 0.00 N ATOM 436 CA THR W 29 -1.219 -2.980 3.259 1.00 0.00 C ATOM 437 C THR W 29 0.198 -2.520 3.498 1.00 0.00 C ATOM 438 O THR W 29 0.773 -1.813 2.682 1.00 0.00 O ATOM 439 CB THR W 29 -1.235 -3.948 2.067 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.297 -3.218 0.840 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.413 -4.876 2.158 1.00 0.00 C ATOM 0 H THR W 29 -1.650 -1.122 2.431 1.00 0.00 H new ATOM 0 HA THR W 29 -1.596 -3.497 4.141 1.00 0.00 H new ATOM 0 HB THR W 29 -0.317 -4.536 2.091 1.00 0.00 H new ATOM 0 HG1 THR W 29 -1.085 -2.276 1.009 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.408 -5.555 1.305 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.352 -5.453 3.081 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.335 -4.295 2.154 1.00 0.00 H new ATOM 449 N TRP W 30 0.754 -2.913 4.620 1.00 0.00 N ATOM 450 CA TRP W 30 2.099 -2.483 4.958 1.00 0.00 C ATOM 451 C TRP W 30 3.096 -3.142 4.028 1.00 0.00 C ATOM 452 O TRP W 30 3.666 -2.494 3.153 1.00 0.00 O ATOM 453 CB TRP W 30 2.445 -2.774 6.426 1.00 0.00 C ATOM 454 CG TRP W 30 2.360 -1.545 7.277 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.417 -1.258 8.224 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.239 -0.415 7.223 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.656 -0.012 8.757 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.769 0.525 8.160 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.377 -0.104 6.470 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.395 1.759 8.354 1.00 0.00 C ATOM 461 CZ3 TRP W 30 5.003 1.112 6.674 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.506 2.033 7.604 1.00 0.00 C ATOM 0 H TRP W 30 0.308 -3.520 5.308 1.00 0.00 H new ATOM 0 HA TRP W 30 2.149 -1.402 4.830 1.00 0.00 H new ATOM 0 HB2 TRP W 30 1.765 -3.532 6.815 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.452 -3.188 6.486 1.00 0.00 H new ATOM 0 HD1 TRP W 30 0.606 -1.911 8.511 1.00 0.00 H new ATOM 0 HE1 TRP W 30 1.096 0.440 9.480 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.760 -0.803 5.741 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 3.015 2.472 9.071 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.889 1.355 6.107 1.00 0.00 H new ATOM 0 HH2 TRP W 30 5.010 2.979 7.732 1.00 0.00 H new ATOM 473 N GLU W 31 3.293 -4.425 4.216 1.00 0.00 N ATOM 474 CA GLU W 31 4.227 -5.167 3.404 1.00 0.00 C ATOM 475 C GLU W 31 3.512 -6.123 2.445 1.00 0.00 C ATOM 476 O GLU W 31 2.292 -6.044 2.280 1.00 0.00 O ATOM 477 CB GLU W 31 5.172 -5.925 4.307 1.00 0.00 C ATOM 478 CG GLU W 31 4.474 -6.977 5.150 1.00 0.00 C ATOM 479 CD GLU W 31 5.259 -7.372 6.383 1.00 0.00 C ATOM 480 OE1 GLU W 31 6.311 -8.029 6.237 1.00 0.00 O ATOM 481 OE2 GLU W 31 4.817 -7.035 7.501 1.00 0.00 O ATOM 0 H GLU W 31 2.816 -4.979 4.928 1.00 0.00 H new ATOM 0 HA GLU W 31 4.789 -4.463 2.790 1.00 0.00 H new ATOM 0 HB2 GLU W 31 5.939 -6.405 3.699 1.00 0.00 H new ATOM 0 HB3 GLU W 31 5.681 -5.220 4.964 1.00 0.00 H new ATOM 0 HG2 GLU W 31 3.498 -6.600 5.454 1.00 0.00 H new ATOM 0 HG3 GLU W 31 4.298 -7.863 4.540 1.00 0.00 H new ATOM 488 N LYS W 32 4.297 -7.023 1.835 1.00 0.00 N ATOM 489 CA LYS W 32 3.811 -8.024 0.883 1.00 0.00 C ATOM 490 C LYS W 32 2.514 -8.687 1.338 1.00 0.00 C ATOM 491 O LYS W 32 2.477 -9.374 2.359 1.00 0.00 O ATOM 492 CB LYS W 32 4.874 -9.105 0.678 1.00 0.00 C ATOM 493 CG LYS W 32 6.191 -8.592 0.121 1.00 0.00 C ATOM 494 CD LYS W 32 7.207 -9.715 -0.005 1.00 0.00 C ATOM 495 CE LYS W 32 8.538 -9.218 -0.546 1.00 0.00 C ATOM 496 NZ LYS W 32 8.415 -8.678 -1.926 1.00 0.00 N ATOM 0 H LYS W 32 5.303 -7.074 1.994 1.00 0.00 H new ATOM 0 HA LYS W 32 3.608 -7.499 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS W 32 5.064 -9.596 1.632 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.478 -9.863 0.002 1.00 0.00 H new ATOM 0 HG2 LYS W 32 6.024 -8.138 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.586 -7.812 0.772 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.361 -10.176 0.971 1.00 0.00 H new ATOM 0 HD3 LYS W 32 6.813 -10.488 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS W 32 8.930 -8.443 0.113 1.00 0.00 H new ATOM 0 HE3 LYS W 32 9.259 -10.035 -0.540 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 9.309 -8.823 -2.437 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 7.647 -9.172 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 8.202 -7.661 -1.883 1.00 0.00 H new ATOM 510 N PRO W 33 1.433 -8.437 0.589 1.00 0.00 N ATOM 511 CA PRO W 33 0.145 -9.134 0.733 1.00 0.00 C ATOM 512 C PRO W 33 0.270 -10.661 0.694 1.00 0.00 C ATOM 513 O PRO W 33 1.328 -11.207 0.386 1.00 0.00 O ATOM 514 CB PRO W 33 -0.625 -8.640 -0.495 1.00 0.00 C ATOM 515 CG PRO W 33 -0.099 -7.274 -0.711 1.00 0.00 C ATOM 516 CD PRO W 33 1.371 -7.392 -0.448 1.00 0.00 C ATOM 0 HA PRO W 33 -0.326 -8.926 1.694 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -0.450 -9.278 -1.361 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -1.700 -8.632 -0.317 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.294 -6.930 -1.727 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -0.567 -6.557 -0.036 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.921 -7.678 -1.345 1.00 0.00 H new ATOM 0 HD3 PRO W 33 1.797 -6.451 -0.100 1.00 0.00 H new ATOM 524 N GLN W 34 -0.831 -11.348 0.995 1.00 0.00 N ATOM 525 CA GLN W 34 -0.858 -12.808 0.941 1.00 0.00 C ATOM 526 C GLN W 34 -0.618 -13.266 -0.490 1.00 0.00 C ATOM 527 O GLN W 34 0.066 -14.255 -0.749 1.00 0.00 O ATOM 528 CB GLN W 34 -2.206 -13.332 1.450 1.00 0.00 C ATOM 529 CG GLN W 34 -3.312 -13.365 0.408 1.00 0.00 C ATOM 530 CD GLN W 34 -4.595 -13.971 0.930 1.00 0.00 C ATOM 531 OE1 GLN W 34 -5.450 -13.268 1.466 1.00 0.00 O ATOM 532 NE2 GLN W 34 -4.734 -15.275 0.783 1.00 0.00 N ATOM 0 H GLN W 34 -1.712 -10.919 1.278 1.00 0.00 H new ATOM 0 HA GLN W 34 -0.071 -13.207 1.581 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -2.064 -14.340 1.841 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -2.530 -12.710 2.284 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -3.510 -12.350 0.063 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -2.972 -13.935 -0.457 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -3.998 -15.819 0.332 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -5.577 -15.739 1.120 1.00 0.00 H new ATOM 541 N GLU W 35 -1.205 -12.517 -1.403 1.00 0.00 N ATOM 542 CA GLU W 35 -1.042 -12.749 -2.830 1.00 0.00 C ATOM 543 C GLU W 35 0.331 -12.274 -3.292 1.00 0.00 C ATOM 544 O GLU W 35 1.177 -13.063 -3.715 1.00 0.00 O ATOM 545 CB GLU W 35 -2.111 -11.986 -3.615 1.00 0.00 C ATOM 546 CG GLU W 35 -3.524 -12.142 -3.080 1.00 0.00 C ATOM 547 CD GLU W 35 -4.530 -11.323 -3.866 1.00 0.00 C ATOM 548 OE1 GLU W 35 -4.461 -10.075 -3.815 1.00 0.00 O ATOM 549 OE2 GLU W 35 -5.390 -11.923 -4.540 1.00 0.00 O ATOM 0 H GLU W 35 -1.811 -11.728 -1.178 1.00 0.00 H new ATOM 0 HA GLU W 35 -1.141 -13.819 -3.012 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -1.853 -10.927 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -2.090 -12.322 -4.652 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -3.809 -13.194 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -3.550 -11.838 -2.033 1.00 0.00 H new ATOM 556 N LEU W 36 0.534 -10.970 -3.177 1.00 0.00 N ATOM 557 CA LEU W 36 1.716 -10.303 -3.676 1.00 0.00 C ATOM 558 C LEU W 36 2.940 -10.580 -2.811 1.00 0.00 C ATOM 559 O LEU W 36 3.011 -10.150 -1.666 1.00 0.00 O ATOM 560 CB LEU W 36 1.393 -8.817 -3.712 1.00 0.00 C ATOM 561 CG LEU W 36 2.521 -7.869 -4.015 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.212 -8.270 -5.291 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.951 -6.473 -4.127 1.00 0.00 C ATOM 0 H LEU W 36 -0.131 -10.341 -2.727 1.00 0.00 H new ATOM 0 HA LEU W 36 1.969 -10.676 -4.668 1.00 0.00 H new ATOM 0 HB2 LEU W 36 0.613 -8.660 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU W 36 0.972 -8.541 -2.745 1.00 0.00 H new ATOM 0 HG LEU W 36 3.262 -7.899 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU W 36 4.026 -7.575 -5.498 1.00 0.00 H new ATOM 0 HD12 LEU W 36 3.613 -9.278 -5.186 1.00 0.00 H new ATOM 0 HD13 LEU W 36 2.498 -8.247 -6.114 1.00 0.00 H new ATOM 0 HD21 LEU W 36 2.754 -5.769 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU W 36 1.213 -6.444 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU W 36 1.475 -6.198 -3.186 1.00 0.00 H new ATOM 575 N LYS W 37 3.895 -11.301 -3.375 1.00 0.00 N ATOM 576 CA LYS W 37 5.136 -11.606 -2.686 1.00 0.00 C ATOM 577 C LYS W 37 6.320 -11.357 -3.613 1.00 0.00 C ATOM 578 O LYS W 37 6.557 -12.172 -4.525 1.00 0.00 O ATOM 579 CB LYS W 37 5.121 -13.049 -2.160 1.00 0.00 C ATOM 580 CG LYS W 37 4.718 -14.093 -3.195 1.00 0.00 C ATOM 581 CD LYS W 37 4.557 -15.471 -2.573 1.00 0.00 C ATOM 582 CE LYS W 37 3.419 -15.493 -1.565 1.00 0.00 C ATOM 583 NZ LYS W 37 2.102 -15.226 -2.205 1.00 0.00 N ATOM 584 OXT LYS W 37 6.994 -10.322 -3.438 1.00 0.00 O ATOM 0 H LYS W 37 3.832 -11.688 -4.316 1.00 0.00 H new ATOM 0 HA LYS W 37 5.238 -10.947 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS W 37 6.113 -13.295 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS W 37 4.434 -13.108 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS W 37 3.781 -13.795 -3.666 1.00 0.00 H new ATOM 0 HG3 LYS W 37 5.471 -14.135 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS W 37 4.367 -16.205 -3.356 1.00 0.00 H new ATOM 0 HD3 LYS W 37 5.486 -15.762 -2.082 1.00 0.00 H new ATOM 0 HE2 LYS W 37 3.392 -16.464 -1.070 1.00 0.00 H new ATOM 0 HE3 LYS W 37 3.605 -14.747 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 1.354 -15.250 -1.483 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 2.119 -14.289 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 1.912 -15.952 -2.925 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N GLY P 101 0.513 18.419 -8.389 1.00 0.00 N ATOM 600 CA GLY P 101 1.400 18.316 -7.206 1.00 0.00 C ATOM 601 C GLY P 101 1.469 16.892 -6.706 1.00 0.00 C ATOM 602 O GLY P 101 0.680 16.055 -7.143 1.00 0.00 O ATOM 0 HA2 GLY P 101 2.400 18.664 -7.465 1.00 0.00 H new ATOM 0 HA3 GLY P 101 1.032 18.967 -6.413 1.00 0.00 H new ATOM 608 N PRO P 102 2.385 16.567 -5.783 1.00 0.00 N ATOM 609 CA PRO P 102 2.503 15.206 -5.270 1.00 0.00 C ATOM 610 C PRO P 102 1.407 14.895 -4.259 1.00 0.00 C ATOM 611 O PRO P 102 0.948 15.786 -3.535 1.00 0.00 O ATOM 612 CB PRO P 102 3.876 15.211 -4.596 1.00 0.00 C ATOM 613 CG PRO P 102 4.095 16.626 -4.178 1.00 0.00 C ATOM 614 CD PRO P 102 3.369 17.484 -5.183 1.00 0.00 C ATOM 0 HA PRO P 102 2.402 14.450 -6.048 1.00 0.00 H new ATOM 0 HB2 PRO P 102 3.897 14.538 -3.739 1.00 0.00 H new ATOM 0 HB3 PRO P 102 4.654 14.877 -5.283 1.00 0.00 H new ATOM 0 HG2 PRO P 102 3.712 16.798 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO P 102 5.158 16.865 -4.159 1.00 0.00 H new ATOM 0 HD2 PRO P 102 2.883 18.335 -4.706 1.00 0.00 H new ATOM 0 HD3 PRO P 102 4.051 17.885 -5.933 1.00 0.00 H new ATOM 622 N PRO P 103 0.943 13.641 -4.222 1.00 0.00 N ATOM 623 CA PRO P 103 -0.073 13.208 -3.269 1.00 0.00 C ATOM 624 C PRO P 103 0.508 12.911 -1.894 1.00 0.00 C ATOM 625 O PRO P 103 1.657 12.482 -1.779 1.00 0.00 O ATOM 626 CB PRO P 103 -0.612 11.932 -3.905 1.00 0.00 C ATOM 627 CG PRO P 103 0.551 11.364 -4.649 1.00 0.00 C ATOM 628 CD PRO P 103 1.371 12.542 -5.112 1.00 0.00 C ATOM 0 HA PRO P 103 -0.828 13.974 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -0.978 11.236 -3.150 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -1.446 12.144 -4.574 1.00 0.00 H new ATOM 0 HG2 PRO P 103 1.140 10.708 -4.008 1.00 0.00 H new ATOM 0 HG3 PRO P 103 0.216 10.766 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO P 103 2.439 12.346 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO P 103 1.178 12.777 -6.159 1.00 0.00 H new ATOM 636 N LEU P 104 -0.272 13.149 -0.852 1.00 0.00 N ATOM 637 CA LEU P 104 0.089 12.646 0.459 1.00 0.00 C ATOM 638 C LEU P 104 -0.294 11.176 0.540 1.00 0.00 C ATOM 639 O LEU P 104 -1.285 10.754 -0.069 1.00 0.00 O ATOM 640 CB LEU P 104 -0.588 13.473 1.567 1.00 0.00 C ATOM 641 CG LEU P 104 -2.093 13.751 1.396 1.00 0.00 C ATOM 642 CD1 LEU P 104 -2.931 12.567 1.852 1.00 0.00 C ATOM 643 CD2 LEU P 104 -2.482 15.008 2.159 1.00 0.00 C ATOM 0 H LEU P 104 -1.143 13.678 -0.888 1.00 0.00 H new ATOM 0 HA LEU P 104 1.165 12.740 0.609 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -0.442 12.956 2.516 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.071 14.430 1.643 1.00 0.00 H new ATOM 0 HG LEU P 104 -2.291 13.905 0.335 1.00 0.00 H new ATOM 0 HD11 LEU P 104 -3.988 12.796 1.718 1.00 0.00 H new ATOM 0 HD12 LEU P 104 -2.672 11.689 1.260 1.00 0.00 H new ATOM 0 HD13 LEU P 104 -2.734 12.366 2.905 1.00 0.00 H new ATOM 0 HD21 LEU P 104 -3.548 15.196 2.032 1.00 0.00 H new ATOM 0 HD22 LEU P 104 -2.261 14.874 3.218 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -1.916 15.857 1.775 1.00 0.00 H new ATOM 655 N ILE P 105 0.488 10.389 1.259 1.00 0.00 N ATOM 656 CA ILE P 105 0.149 8.994 1.455 1.00 0.00 C ATOM 657 C ILE P 105 -0.879 8.881 2.575 1.00 0.00 C ATOM 658 O ILE P 105 -0.879 9.688 3.507 1.00 0.00 O ATOM 659 CB ILE P 105 1.410 8.086 1.732 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.539 8.432 0.741 1.00 0.00 C ATOM 661 CG2 ILE P 105 1.056 6.614 1.604 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.341 9.666 1.086 1.00 0.00 C ATOM 0 H ILE P 105 1.352 10.689 1.711 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.281 8.618 0.526 1.00 0.00 H new ATOM 0 HB ILE P 105 1.748 8.277 2.751 1.00 0.00 H new ATOM 0 HG12 ILE P 105 3.219 7.582 0.678 1.00 0.00 H new ATOM 0 HG13 ILE P 105 2.103 8.566 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.941 6.009 1.799 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.278 6.363 2.325 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.694 6.413 0.596 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.109 9.824 0.329 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.680 10.532 1.118 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.813 9.533 2.060 1.00 0.00 H new ATOM 674 N PRO P 106 -1.766 7.888 2.499 1.00 0.00 N ATOM 675 CA PRO P 106 -2.582 7.503 3.644 1.00 0.00 C ATOM 676 C PRO P 106 -1.676 6.780 4.615 1.00 0.00 C ATOM 677 O PRO P 106 -0.699 6.197 4.181 1.00 0.00 O ATOM 678 CB PRO P 106 -3.584 6.497 3.043 1.00 0.00 C ATOM 679 CG PRO P 106 -2.919 5.988 1.811 1.00 0.00 C ATOM 680 CD PRO P 106 -2.109 7.127 1.285 1.00 0.00 C ATOM 0 HA PRO P 106 -3.070 8.333 4.155 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.798 5.687 3.740 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.535 6.977 2.810 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -2.286 5.129 2.035 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -3.655 5.660 1.077 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.218 6.779 0.763 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.677 7.732 0.578 1.00 0.00 H new ATOM 688 N PRO P 107 -1.890 6.830 5.922 1.00 0.00 N ATOM 689 CA PRO P 107 -1.049 6.032 6.785 1.00 0.00 C ATOM 690 C PRO P 107 -1.506 4.584 6.743 1.00 0.00 C ATOM 691 O PRO P 107 -2.707 4.313 6.664 1.00 0.00 O ATOM 692 CB PRO P 107 -1.283 6.649 8.166 1.00 0.00 C ATOM 693 CG PRO P 107 -2.645 7.268 8.094 1.00 0.00 C ATOM 694 CD PRO P 107 -2.889 7.633 6.647 1.00 0.00 C ATOM 0 HA PRO P 107 0.004 6.030 6.503 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.235 5.892 8.949 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.523 7.395 8.398 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -3.404 6.571 8.449 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -2.701 8.152 8.729 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.905 7.388 6.336 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -2.751 8.700 6.472 1.00 0.00 H new ATOM 702 N PRO P 108 -0.584 3.616 6.797 1.00 0.00 N ATOM 703 CA PRO P 108 -0.968 2.219 6.867 1.00 0.00 C ATOM 704 C PRO P 108 -1.353 1.781 8.280 1.00 0.00 C ATOM 705 O PRO P 108 -0.856 2.317 9.276 1.00 0.00 O ATOM 706 CB PRO P 108 0.257 1.462 6.362 1.00 0.00 C ATOM 707 CG PRO P 108 1.300 2.490 6.076 1.00 0.00 C ATOM 708 CD PRO P 108 0.883 3.760 6.738 1.00 0.00 C ATOM 0 HA PRO P 108 -1.859 2.022 6.271 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.608 0.750 7.109 1.00 0.00 H new ATOM 0 HB3 PRO P 108 0.018 0.891 5.465 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.270 2.164 6.451 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.407 2.637 5.001 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.322 3.865 7.730 1.00 0.00 H new ATOM 0 HD3 PRO P 108 1.183 4.636 6.163 1.00 0.00 H new ATOM 716 N PRO P 109 -2.265 0.819 8.370 1.00 0.00 N ATOM 717 CA PRO P 109 -2.637 0.180 9.632 1.00 0.00 C ATOM 718 C PRO P 109 -1.573 -0.804 10.120 1.00 0.00 C ATOM 719 O PRO P 109 -0.665 -0.380 10.863 1.00 0.00 O ATOM 720 CB PRO P 109 -3.920 -0.578 9.272 1.00 0.00 C ATOM 721 CG PRO P 109 -3.827 -0.809 7.796 1.00 0.00 C ATOM 722 CD PRO P 109 -3.073 0.350 7.242 1.00 0.00 C ATOM 723 OXT PRO P 109 -1.648 -2.001 9.764 1.00 0.00 O ATOM 0 HA PRO P 109 -2.754 0.905 10.437 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.989 -1.520 9.816 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.807 0.002 9.526 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -3.314 -1.746 7.580 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.819 -0.878 7.349 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.448 0.054 6.399 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.746 1.128 6.882 1.00 0.00 H new TER 731 PRO P 109