USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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: A 12 THR OG1 : rot -70:sc= 0.754 USER MOD Set 1.2: A 16 LYS NZ :NH3+ -175:sc= 1.1 (180deg=0.477) USER MOD Single : A 6 LYS NZ :NH3+ -125:sc= 1.14 (180deg=0.692) USER MOD Single : A 9 LYS NZ :NH3+ -129:sc= 1.03 (180deg=0.208) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.2 (180deg=1.15) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 179:sc= 1.8 (180deg=1.8) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -79:sc= 1.14 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc=-0.00395 USER MOD Single : A 52 HIS : no HE2:sc= 1.23 K(o=1.2,f=-4.1!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 17:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.873 4.585 7.345 1.00 0.00 N ATOM 72 CA LYS A 6 -1.742 4.065 8.050 1.00 0.00 C ATOM 73 C LYS A 6 -0.475 4.284 7.241 1.00 0.00 C ATOM 74 O LYS A 6 -0.170 3.537 6.309 1.00 0.00 O ATOM 75 CB LYS A 6 -1.948 2.584 8.453 1.00 0.00 C ATOM 76 CG LYS A 6 -2.595 1.705 7.384 1.00 0.00 C ATOM 77 CD LYS A 6 -2.725 0.267 7.859 1.00 0.00 C ATOM 78 CE LYS A 6 -3.678 -0.538 6.983 1.00 0.00 C ATOM 79 NZ LYS A 6 -3.268 -0.611 5.566 1.00 0.00 N ATOM 0 HA LYS A 6 -1.632 4.614 8.985 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.980 2.157 8.715 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.565 2.550 9.351 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.580 2.098 7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.998 1.737 6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.743 -0.206 7.857 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.082 0.256 8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.756 -1.550 7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.672 -0.095 7.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.045 -0.274 4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.429 -0.015 5.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.041 -1.596 5.321 1.00 0.00 H new ATOM 93 N PRO A 7 0.244 5.358 7.539 1.00 0.00 N ATOM 94 CA PRO A 7 1.453 5.691 6.843 1.00 0.00 C ATOM 95 C PRO A 7 2.627 4.893 7.380 1.00 0.00 C ATOM 96 O PRO A 7 2.718 4.630 8.586 1.00 0.00 O ATOM 97 CB PRO A 7 1.626 7.182 7.121 1.00 0.00 C ATOM 98 CG PRO A 7 0.945 7.427 8.420 1.00 0.00 C ATOM 99 CD PRO A 7 -0.060 6.322 8.614 1.00 0.00 C ATOM 0 HA PRO A 7 1.407 5.463 5.778 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.681 7.451 7.174 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.183 7.783 6.327 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.667 7.437 9.236 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.452 8.399 8.418 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.038 5.864 9.598 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.081 6.695 8.536 1.00 0.00 H new ATOM 107 N VAL A 8 3.509 4.515 6.520 1.00 0.00 N ATOM 108 CA VAL A 8 4.626 3.737 6.928 1.00 0.00 C ATOM 109 C VAL A 8 5.835 4.639 7.017 1.00 0.00 C ATOM 110 O VAL A 8 6.012 5.535 6.176 1.00 0.00 O ATOM 111 CB VAL A 8 4.875 2.518 5.974 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.171 2.951 4.556 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.973 1.606 6.502 1.00 0.00 C ATOM 0 H VAL A 8 3.477 4.734 5.524 1.00 0.00 H new ATOM 0 HA VAL A 8 4.423 3.307 7.909 1.00 0.00 H new ATOM 0 HB VAL A 8 3.946 1.949 5.953 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.336 2.071 3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.326 3.519 4.165 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.064 3.576 4.545 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.116 0.773 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.902 2.169 6.590 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.688 1.222 7.481 1.00 0.00 H new ATOM 123 N LYS A 9 6.591 4.486 8.077 1.00 0.00 N ATOM 124 CA LYS A 9 7.793 5.233 8.250 1.00 0.00 C ATOM 125 C LYS A 9 8.791 4.711 7.241 1.00 0.00 C ATOM 126 O LYS A 9 9.258 3.565 7.339 1.00 0.00 O ATOM 127 CB LYS A 9 8.312 5.069 9.670 1.00 0.00 C ATOM 128 CG LYS A 9 9.377 6.066 10.040 1.00 0.00 C ATOM 129 CD LYS A 9 9.845 5.866 11.463 1.00 0.00 C ATOM 130 CE LYS A 9 10.743 7.002 11.894 1.00 0.00 C ATOM 131 NZ LYS A 9 9.998 8.273 12.025 1.00 0.00 N ATOM 0 H LYS A 9 6.383 3.839 8.838 1.00 0.00 H new ATOM 0 HA LYS A 9 7.621 6.298 8.092 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.479 5.165 10.366 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.712 4.062 9.788 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.223 5.968 9.359 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.988 7.077 9.921 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.984 5.803 12.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.381 4.921 11.545 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.210 6.755 12.847 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.547 7.125 11.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.489 9.020 11.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.037 8.153 11.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.943 8.541 13.028 1.00 0.00 H new ATOM 145 N VAL A 10 9.064 5.510 6.268 1.00 0.00 N ATOM 146 CA VAL A 10 9.883 5.118 5.176 1.00 0.00 C ATOM 147 C VAL A 10 11.009 6.127 4.961 1.00 0.00 C ATOM 148 O VAL A 10 10.855 7.330 5.234 1.00 0.00 O ATOM 149 CB VAL A 10 8.997 4.963 3.891 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.310 6.264 3.493 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.768 4.383 2.731 1.00 0.00 C ATOM 0 H VAL A 10 8.719 6.468 6.209 1.00 0.00 H new ATOM 0 HA VAL A 10 10.347 4.156 5.395 1.00 0.00 H new ATOM 0 HB VAL A 10 8.214 4.252 4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.710 6.100 2.598 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.665 6.598 4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.063 7.026 3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.112 4.295 1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.605 5.037 2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.145 3.397 3.002 1.00 0.00 H new ATOM 161 N LYS A 11 12.143 5.628 4.543 1.00 0.00 N ATOM 162 CA LYS A 11 13.275 6.453 4.207 1.00 0.00 C ATOM 163 C LYS A 11 13.020 7.035 2.845 1.00 0.00 C ATOM 164 O LYS A 11 12.747 6.309 1.883 1.00 0.00 O ATOM 165 CB LYS A 11 14.559 5.625 4.170 1.00 0.00 C ATOM 166 CG LYS A 11 14.910 4.914 5.464 1.00 0.00 C ATOM 167 CD LYS A 11 16.166 4.092 5.301 1.00 0.00 C ATOM 168 CE LYS A 11 16.493 3.305 6.560 1.00 0.00 C ATOM 169 NZ LYS A 11 16.767 4.169 7.726 1.00 0.00 N ATOM 0 H LYS A 11 12.309 4.628 4.425 1.00 0.00 H new ATOM 0 HA LYS A 11 13.399 7.235 4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.469 4.881 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.387 6.280 3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.050 5.646 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.085 4.269 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.044 3.405 4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.001 4.749 5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.660 2.642 6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.361 2.673 6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.098 3.585 8.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.500 4.864 7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.896 4.667 8.001 1.00 0.00 H new ATOM 183 N THR A 12 13.071 8.314 2.768 1.00 0.00 N ATOM 184 CA THR A 12 12.832 9.002 1.540 1.00 0.00 C ATOM 185 C THR A 12 14.119 8.982 0.699 1.00 0.00 C ATOM 186 O THR A 12 15.205 8.740 1.250 1.00 0.00 O ATOM 187 CB THR A 12 12.388 10.456 1.838 1.00 0.00 C ATOM 188 OG1 THR A 12 13.426 11.146 2.577 1.00 0.00 O ATOM 189 CG2 THR A 12 11.103 10.453 2.664 1.00 0.00 C ATOM 0 H THR A 12 13.281 8.924 3.558 1.00 0.00 H new ATOM 0 HA THR A 12 12.037 8.510 0.980 1.00 0.00 H new ATOM 0 HB THR A 12 12.210 10.968 0.892 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.480 10.780 3.484 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.799 11.480 2.868 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.315 9.945 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.277 9.932 3.606 1.00 0.00 H new ATOM 197 N PRO A 13 14.049 9.261 -0.629 1.00 0.00 N ATOM 198 CA PRO A 13 15.235 9.255 -1.502 1.00 0.00 C ATOM 199 C PRO A 13 16.154 10.433 -1.200 1.00 0.00 C ATOM 200 O PRO A 13 17.256 10.551 -1.747 1.00 0.00 O ATOM 201 CB PRO A 13 14.664 9.399 -2.919 1.00 0.00 C ATOM 202 CG PRO A 13 13.194 9.214 -2.785 1.00 0.00 C ATOM 203 CD PRO A 13 12.836 9.594 -1.381 1.00 0.00 C ATOM 0 HA PRO A 13 15.831 8.352 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 13 14.898 10.378 -3.337 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.092 8.655 -3.590 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.659 9.837 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 13 12.914 8.180 -2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.589 10.653 -1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 13 11.972 9.036 -1.020 1.00 0.00 H new ATOM 211 N ALA A 14 15.678 11.304 -0.349 1.00 0.00 N ATOM 212 CA ALA A 14 16.411 12.451 0.071 1.00 0.00 C ATOM 213 C ALA A 14 17.302 12.100 1.267 1.00 0.00 C ATOM 214 O ALA A 14 18.407 12.642 1.414 1.00 0.00 O ATOM 215 CB ALA A 14 15.453 13.566 0.402 1.00 0.00 C ATOM 0 H ALA A 14 14.753 11.227 0.074 1.00 0.00 H new ATOM 0 HA ALA A 14 17.062 12.788 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.013 14.444 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.865 13.814 -0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.787 13.247 1.204 1.00 0.00 H new ATOM 221 N GLY A 15 16.841 11.174 2.102 1.00 0.00 N ATOM 222 CA GLY A 15 17.639 10.751 3.237 1.00 0.00 C ATOM 223 C GLY A 15 16.853 10.627 4.524 1.00 0.00 C ATOM 224 O GLY A 15 17.064 9.691 5.297 1.00 0.00 O ATOM 0 H GLY A 15 15.936 10.712 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.098 9.789 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.450 11.464 3.385 1.00 0.00 H new ATOM 228 N LYS A 16 15.942 11.552 4.748 1.00 0.00 N ATOM 229 CA LYS A 16 15.151 11.592 5.980 1.00 0.00 C ATOM 230 C LYS A 16 14.139 10.456 5.997 1.00 0.00 C ATOM 231 O LYS A 16 13.838 9.851 4.947 1.00 0.00 O ATOM 232 CB LYS A 16 14.404 12.923 6.081 1.00 0.00 C ATOM 233 CG LYS A 16 13.366 13.054 5.011 1.00 0.00 C ATOM 234 CD LYS A 16 12.693 14.381 4.975 1.00 0.00 C ATOM 235 CE LYS A 16 11.719 14.382 3.830 1.00 0.00 C ATOM 236 NZ LYS A 16 12.409 14.106 2.544 1.00 0.00 N ATOM 0 H LYS A 16 15.723 12.299 4.089 1.00 0.00 H new ATOM 0 HA LYS A 16 15.830 11.485 6.826 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.931 13.002 7.060 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.114 13.746 6.003 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.832 12.869 4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.612 12.280 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.175 14.570 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.428 15.177 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.949 13.630 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.216 15.347 3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.731 14.196 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.183 14.788 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.796 13.141 2.558 1.00 0.00 H new ATOM 250 N GLU A 17 13.594 10.196 7.141 1.00 0.00 N ATOM 251 CA GLU A 17 12.621 9.155 7.302 1.00 0.00 C ATOM 252 C GLU A 17 11.322 9.802 7.702 1.00 0.00 C ATOM 253 O GLU A 17 11.295 10.630 8.627 1.00 0.00 O ATOM 254 CB GLU A 17 13.092 8.177 8.362 1.00 0.00 C ATOM 255 CG GLU A 17 14.485 7.662 8.089 1.00 0.00 C ATOM 256 CD GLU A 17 14.997 6.756 9.154 1.00 0.00 C ATOM 257 OE1 GLU A 17 15.536 7.253 10.156 1.00 0.00 O ATOM 258 OE2 GLU A 17 14.898 5.525 9.002 1.00 0.00 O ATOM 0 H GLU A 17 13.811 10.702 8.000 1.00 0.00 H new ATOM 0 HA GLU A 17 12.484 8.599 6.375 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.072 8.664 9.337 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.400 7.337 8.411 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.489 7.131 7.137 1.00 0.00 H new ATOM 0 HG3 GLU A 17 15.164 8.508 7.984 1.00 0.00 H new ATOM 265 N ALA A 18 10.271 9.470 7.014 1.00 0.00 N ATOM 266 CA ALA A 18 8.992 10.078 7.261 1.00 0.00 C ATOM 267 C ALA A 18 7.898 9.055 7.136 1.00 0.00 C ATOM 268 O ALA A 18 8.024 8.099 6.370 1.00 0.00 O ATOM 269 CB ALA A 18 8.755 11.210 6.268 1.00 0.00 C ATOM 0 H ALA A 18 10.272 8.774 6.269 1.00 0.00 H new ATOM 0 HA ALA A 18 8.985 10.481 8.274 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.784 11.666 6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.537 11.961 6.379 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.774 10.813 5.253 1.00 0.00 H new ATOM 275 N GLU A 19 6.859 9.216 7.909 1.00 0.00 N ATOM 276 CA GLU A 19 5.708 8.359 7.803 1.00 0.00 C ATOM 277 C GLU A 19 4.874 8.850 6.642 1.00 0.00 C ATOM 278 O GLU A 19 4.227 9.911 6.727 1.00 0.00 O ATOM 279 CB GLU A 19 4.855 8.335 9.094 1.00 0.00 C ATOM 280 CG GLU A 19 5.579 7.895 10.376 1.00 0.00 C ATOM 281 CD GLU A 19 6.569 8.917 10.877 1.00 0.00 C ATOM 282 OE1 GLU A 19 6.134 9.972 11.401 1.00 0.00 O ATOM 283 OE2 GLU A 19 7.784 8.718 10.723 1.00 0.00 O ATOM 0 H GLU A 19 6.785 9.939 8.625 1.00 0.00 H new ATOM 0 HA GLU A 19 6.051 7.336 7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.449 9.334 9.255 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.008 7.668 8.933 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.841 7.701 11.154 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.099 6.956 10.188 1.00 0.00 H new ATOM 290 N LEU A 20 4.927 8.131 5.562 1.00 0.00 N ATOM 291 CA LEU A 20 4.233 8.496 4.355 1.00 0.00 C ATOM 292 C LEU A 20 3.198 7.455 4.023 1.00 0.00 C ATOM 293 O LEU A 20 3.428 6.253 4.206 1.00 0.00 O ATOM 294 CB LEU A 20 5.220 8.639 3.180 1.00 0.00 C ATOM 295 CG LEU A 20 6.263 9.767 3.271 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.231 9.685 2.105 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.586 11.126 3.268 1.00 0.00 C ATOM 0 H LEU A 20 5.458 7.263 5.489 1.00 0.00 H new ATOM 0 HA LEU A 20 3.743 9.456 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.753 7.694 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.641 8.787 2.268 1.00 0.00 H new ATOM 0 HG LEU A 20 6.810 9.645 4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.963 10.489 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.744 8.724 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.682 9.783 1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.342 11.909 3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.017 11.247 2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.913 11.199 4.122 1.00 0.00 H new ATOM 309 N VAL A 21 2.044 7.903 3.610 1.00 0.00 N ATOM 310 CA VAL A 21 1.009 7.016 3.172 1.00 0.00 C ATOM 311 C VAL A 21 1.114 6.848 1.645 1.00 0.00 C ATOM 312 O VAL A 21 1.120 7.843 0.890 1.00 0.00 O ATOM 313 CB VAL A 21 -0.413 7.490 3.644 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.760 8.884 3.153 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.498 6.487 3.261 1.00 0.00 C ATOM 0 H VAL A 21 1.798 8.892 3.569 1.00 0.00 H new ATOM 0 HA VAL A 21 1.146 6.039 3.636 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.370 7.540 4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.753 9.159 3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.028 9.596 3.533 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.749 8.899 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.467 6.850 3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.518 6.369 2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.285 5.525 3.727 1.00 0.00 H new ATOM 325 N PRO A 22 1.277 5.605 1.181 1.00 0.00 N ATOM 326 CA PRO A 22 1.493 5.308 -0.233 1.00 0.00 C ATOM 327 C PRO A 22 0.282 5.620 -1.110 1.00 0.00 C ATOM 328 O PRO A 22 -0.874 5.481 -0.687 1.00 0.00 O ATOM 329 CB PRO A 22 1.796 3.805 -0.249 1.00 0.00 C ATOM 330 CG PRO A 22 1.176 3.275 0.997 1.00 0.00 C ATOM 331 CD PRO A 22 1.255 4.375 2.006 1.00 0.00 C ATOM 0 HA PRO A 22 2.292 5.924 -0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.376 3.327 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.870 3.619 -0.266 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.141 2.982 0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.704 2.388 1.347 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.400 4.361 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.150 4.290 2.622 1.00 0.00 H new ATOM 339 N GLU A 23 0.567 6.038 -2.323 1.00 0.00 N ATOM 340 CA GLU A 23 -0.432 6.353 -3.329 1.00 0.00 C ATOM 341 C GLU A 23 -1.153 5.083 -3.740 1.00 0.00 C ATOM 342 O GLU A 23 -2.385 5.033 -3.824 1.00 0.00 O ATOM 343 CB GLU A 23 0.272 6.941 -4.552 1.00 0.00 C ATOM 344 CG GLU A 23 0.968 8.266 -4.304 1.00 0.00 C ATOM 345 CD GLU A 23 -0.012 9.369 -4.041 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.595 9.889 -5.011 1.00 0.00 O ATOM 347 OE2 GLU A 23 -0.228 9.739 -2.859 1.00 0.00 O ATOM 0 H GLU A 23 1.524 6.173 -2.649 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.150 7.067 -2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.007 6.221 -4.913 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.461 7.074 -5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.642 8.169 -3.453 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.580 8.522 -5.169 1.00 0.00 H new ATOM 354 N LYS A 24 -0.360 4.069 -3.972 1.00 0.00 N ATOM 355 CA LYS A 24 -0.807 2.772 -4.396 1.00 0.00 C ATOM 356 C LYS A 24 0.173 1.746 -3.848 1.00 0.00 C ATOM 357 O LYS A 24 1.354 2.087 -3.614 1.00 0.00 O ATOM 358 CB LYS A 24 -0.837 2.714 -5.933 1.00 0.00 C ATOM 359 CG LYS A 24 0.477 3.164 -6.565 1.00 0.00 C ATOM 360 CD LYS A 24 0.520 2.976 -8.071 1.00 0.00 C ATOM 361 CE LYS A 24 -0.510 3.845 -8.773 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.442 3.707 -10.239 1.00 0.00 N ATOM 0 H LYS A 24 0.653 4.129 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.812 2.567 -4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.057 1.695 -6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.647 3.344 -6.301 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.641 4.216 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.298 2.607 -6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.516 3.221 -8.440 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.339 1.929 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.508 3.574 -8.429 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.351 4.888 -8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.161 4.316 -10.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.502 3.990 -10.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.619 2.717 -10.503 1.00 0.00 H new ATOM 376 N VAL A 25 -0.293 0.535 -3.625 1.00 0.00 N ATOM 377 CA VAL A 25 0.535 -0.542 -3.096 1.00 0.00 C ATOM 378 C VAL A 25 0.339 -1.809 -3.907 1.00 0.00 C ATOM 379 O VAL A 25 -0.729 -2.021 -4.502 1.00 0.00 O ATOM 380 CB VAL A 25 0.217 -0.864 -1.604 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.594 0.286 -0.702 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.258 -1.208 -1.420 1.00 0.00 C ATOM 0 H VAL A 25 -1.260 0.263 -3.804 1.00 0.00 H new ATOM 0 HA VAL A 25 1.566 -0.195 -3.164 1.00 0.00 H new ATOM 0 HB VAL A 25 0.816 -1.731 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.360 0.030 0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.662 0.485 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.033 1.175 -0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.452 -1.428 -0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.871 -0.362 -1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.507 -2.080 -2.026 1.00 0.00 H new ATOM 392 N TRP A 26 1.357 -2.623 -3.956 1.00 0.00 N ATOM 393 CA TRP A 26 1.291 -3.891 -4.630 1.00 0.00 C ATOM 394 C TRP A 26 2.196 -4.893 -3.945 1.00 0.00 C ATOM 395 O TRP A 26 3.078 -4.508 -3.176 1.00 0.00 O ATOM 396 CB TRP A 26 1.605 -3.759 -6.139 1.00 0.00 C ATOM 397 CG TRP A 26 2.943 -3.163 -6.491 1.00 0.00 C ATOM 398 CD1 TRP A 26 4.074 -3.838 -6.829 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.276 -1.773 -6.560 1.00 0.00 C ATOM 400 NE1 TRP A 26 5.077 -2.955 -7.136 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.612 -1.679 -6.963 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.571 -0.600 -6.324 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.249 -0.453 -7.134 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.211 0.604 -6.488 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.526 0.673 -6.890 1.00 0.00 C ATOM 0 H TRP A 26 2.261 -2.425 -3.527 1.00 0.00 H new ATOM 0 HA TRP A 26 0.268 -4.260 -4.565 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.542 -4.749 -6.590 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.827 -3.149 -6.599 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.169 -4.914 -6.852 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.016 -3.208 -7.443 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.536 -0.634 -6.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.281 -0.398 -7.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.670 1.519 -6.297 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.992 1.639 -7.014 1.00 0.00 H new ATOM 416 N ALA A 27 1.967 -6.159 -4.196 1.00 0.00 N ATOM 417 CA ALA A 27 2.747 -7.204 -3.576 1.00 0.00 C ATOM 418 C ALA A 27 3.124 -8.272 -4.574 1.00 0.00 C ATOM 419 O ALA A 27 2.308 -8.670 -5.418 1.00 0.00 O ATOM 420 CB ALA A 27 1.989 -7.822 -2.420 1.00 0.00 C ATOM 0 H ALA A 27 1.241 -6.493 -4.830 1.00 0.00 H new ATOM 0 HA ALA A 27 3.663 -6.750 -3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.594 -8.607 -1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.772 -7.056 -1.676 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.055 -8.249 -2.784 1.00 0.00 H new ATOM 426 N LEU A 28 4.345 -8.704 -4.498 1.00 0.00 N ATOM 427 CA LEU A 28 4.860 -9.767 -5.326 1.00 0.00 C ATOM 428 C LEU A 28 5.075 -10.984 -4.447 1.00 0.00 C ATOM 429 O LEU A 28 5.826 -10.924 -3.463 1.00 0.00 O ATOM 430 CB LEU A 28 6.208 -9.379 -6.000 1.00 0.00 C ATOM 431 CG LEU A 28 6.217 -8.217 -7.031 1.00 0.00 C ATOM 432 CD1 LEU A 28 5.962 -6.865 -6.381 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.533 -8.189 -7.783 1.00 0.00 C ATOM 0 H LEU A 28 5.031 -8.323 -3.847 1.00 0.00 H new ATOM 0 HA LEU A 28 4.142 -9.970 -6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.913 -9.124 -5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.596 -10.267 -6.499 1.00 0.00 H new ATOM 0 HG LEU A 28 5.401 -8.404 -7.729 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.978 -6.086 -7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.988 -6.874 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.737 -6.665 -5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.524 -7.370 -8.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.352 -8.045 -7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.671 -9.133 -8.311 1.00 0.00 H new ATOM 445 N ALA A 29 4.415 -12.060 -4.752 1.00 0.00 N ATOM 446 CA ALA A 29 4.564 -13.267 -3.981 1.00 0.00 C ATOM 447 C ALA A 29 5.049 -14.403 -4.872 1.00 0.00 C ATOM 448 O ALA A 29 4.247 -15.086 -5.504 1.00 0.00 O ATOM 449 CB ALA A 29 3.262 -13.635 -3.277 1.00 0.00 C ATOM 0 H ALA A 29 3.763 -12.131 -5.533 1.00 0.00 H new ATOM 0 HA ALA A 29 5.313 -13.092 -3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.405 -14.550 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.970 -12.827 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.479 -13.791 -4.019 1.00 0.00 H new ATOM 455 N PRO A 30 6.370 -14.585 -4.980 1.00 0.00 N ATOM 456 CA PRO A 30 6.955 -15.626 -5.812 1.00 0.00 C ATOM 457 C PRO A 30 6.846 -17.009 -5.170 1.00 0.00 C ATOM 458 O PRO A 30 7.546 -17.303 -4.179 1.00 0.00 O ATOM 459 CB PRO A 30 8.432 -15.213 -5.937 1.00 0.00 C ATOM 460 CG PRO A 30 8.535 -13.867 -5.295 1.00 0.00 C ATOM 461 CD PRO A 30 7.408 -13.783 -4.328 1.00 0.00 C ATOM 0 HA PRO A 30 6.443 -15.709 -6.771 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.083 -15.933 -5.441 1.00 0.00 H new ATOM 0 HB3 PRO A 30 8.739 -15.172 -6.982 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.493 -13.749 -4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.469 -13.074 -6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.679 -14.186 -3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.086 -12.754 -4.169 1.00 0.00 H new ATOM 469 N LYS A 31 5.926 -17.820 -5.707 1.00 0.00 N ATOM 470 CA LYS A 31 5.668 -19.217 -5.303 1.00 0.00 C ATOM 471 C LYS A 31 5.018 -19.307 -3.913 1.00 0.00 C ATOM 472 O LYS A 31 3.873 -19.770 -3.769 1.00 0.00 O ATOM 473 CB LYS A 31 6.961 -20.066 -5.376 1.00 0.00 C ATOM 474 CG LYS A 31 6.769 -21.563 -5.116 1.00 0.00 C ATOM 475 CD LYS A 31 5.868 -22.224 -6.159 1.00 0.00 C ATOM 476 CE LYS A 31 6.471 -22.147 -7.558 1.00 0.00 C ATOM 477 NZ LYS A 31 5.605 -22.774 -8.570 1.00 0.00 N ATOM 0 H LYS A 31 5.315 -17.514 -6.464 1.00 0.00 H new ATOM 0 HA LYS A 31 4.953 -19.630 -6.014 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.406 -19.938 -6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.675 -19.676 -4.651 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.741 -22.056 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.338 -21.705 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.706 -23.268 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.892 -21.739 -6.156 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.640 -21.103 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.444 -22.638 -7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.053 -22.699 -9.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.464 -23.777 -8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.685 -22.290 -8.587 1.00 0.00 H new ATOM 491 N GLY A 32 5.738 -18.880 -2.927 1.00 0.00 N ATOM 492 CA GLY A 32 5.291 -18.883 -1.574 1.00 0.00 C ATOM 493 C GLY A 32 6.036 -17.828 -0.831 1.00 0.00 C ATOM 494 O GLY A 32 7.245 -17.932 -0.661 1.00 0.00 O ATOM 0 H GLY A 32 6.681 -18.509 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.219 -18.694 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.462 -19.859 -1.120 1.00 0.00 H new ATOM 498 N ARG A 33 5.348 -16.793 -0.436 1.00 0.00 N ATOM 499 CA ARG A 33 5.965 -15.664 0.207 1.00 0.00 C ATOM 500 C ARG A 33 4.858 -14.937 0.948 1.00 0.00 C ATOM 501 O ARG A 33 3.685 -15.172 0.656 1.00 0.00 O ATOM 502 CB ARG A 33 6.548 -14.738 -0.892 1.00 0.00 C ATOM 503 CG ARG A 33 7.533 -13.653 -0.437 1.00 0.00 C ATOM 504 CD ARG A 33 8.927 -14.214 -0.117 1.00 0.00 C ATOM 505 NE ARG A 33 8.934 -15.169 1.000 1.00 0.00 N ATOM 506 CZ ARG A 33 9.637 -16.314 1.019 1.00 0.00 C ATOM 507 NH1 ARG A 33 10.412 -16.643 -0.014 1.00 0.00 N ATOM 508 NH2 ARG A 33 9.565 -17.118 2.077 1.00 0.00 N ATOM 0 H ARG A 33 4.338 -16.708 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 33 6.763 -15.961 0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.050 -15.363 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.716 -14.249 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.620 -12.897 -1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.135 -13.154 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.325 -14.704 -1.006 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.597 -13.387 0.118 1.00 0.00 H new ATOM 0 HE ARG A 33 8.366 -14.947 1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.473 -16.025 -0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.944 -17.513 0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.977 -16.865 2.871 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.098 -17.988 2.094 1.00 0.00 H new ATOM 522 N LYS A 34 5.208 -14.061 1.878 1.00 0.00 N ATOM 523 CA LYS A 34 4.212 -13.263 2.596 1.00 0.00 C ATOM 524 C LYS A 34 3.778 -12.095 1.700 1.00 0.00 C ATOM 525 O LYS A 34 2.823 -11.368 1.988 1.00 0.00 O ATOM 526 CB LYS A 34 4.808 -12.756 3.936 1.00 0.00 C ATOM 527 CG LYS A 34 3.911 -11.871 4.843 1.00 0.00 C ATOM 528 CD LYS A 34 2.772 -12.617 5.572 1.00 0.00 C ATOM 529 CE LYS A 34 1.619 -13.031 4.668 1.00 0.00 C ATOM 530 NZ LYS A 34 0.536 -13.658 5.437 1.00 0.00 N ATOM 0 H LYS A 34 6.173 -13.881 2.157 1.00 0.00 H new ATOM 0 HA LYS A 34 3.338 -13.870 2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.114 -13.627 4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.712 -12.192 3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.542 -11.387 5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.474 -11.080 4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.183 -13.507 6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.385 -11.979 6.367 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.235 -12.157 4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.980 -13.727 3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.235 -13.929 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.898 -14.505 5.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.177 -12.984 6.143 1.00 0.00 H new ATOM 544 N GLY A 35 4.501 -11.937 0.620 1.00 0.00 N ATOM 545 CA GLY A 35 4.217 -10.923 -0.329 1.00 0.00 C ATOM 546 C GLY A 35 5.122 -9.755 -0.143 1.00 0.00 C ATOM 547 O GLY A 35 4.991 -9.026 0.849 1.00 0.00 O ATOM 0 H GLY A 35 5.305 -12.519 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.332 -11.320 -1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.180 -10.604 -0.228 1.00 0.00 H new ATOM 551 N VAL A 36 6.049 -9.590 -1.066 1.00 0.00 N ATOM 552 CA VAL A 36 6.964 -8.478 -1.041 1.00 0.00 C ATOM 553 C VAL A 36 6.191 -7.275 -1.506 1.00 0.00 C ATOM 554 O VAL A 36 5.751 -7.209 -2.661 1.00 0.00 O ATOM 555 CB VAL A 36 8.190 -8.709 -1.963 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.158 -7.532 -1.885 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.898 -10.008 -1.602 1.00 0.00 C ATOM 0 H VAL A 36 6.185 -10.226 -1.852 1.00 0.00 H new ATOM 0 HA VAL A 36 7.357 -8.346 -0.033 1.00 0.00 H new ATOM 0 HB VAL A 36 7.831 -8.787 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.009 -7.717 -2.540 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.649 -6.621 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.508 -7.416 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.755 -10.151 -2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.239 -9.961 -0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.208 -10.843 -1.719 1.00 0.00 H new ATOM 567 N LYS A 37 5.989 -6.380 -0.618 1.00 0.00 N ATOM 568 CA LYS A 37 5.135 -5.267 -0.831 1.00 0.00 C ATOM 569 C LYS A 37 5.921 -4.059 -1.193 1.00 0.00 C ATOM 570 O LYS A 37 6.962 -3.789 -0.607 1.00 0.00 O ATOM 571 CB LYS A 37 4.323 -5.033 0.427 1.00 0.00 C ATOM 572 CG LYS A 37 3.491 -6.237 0.785 1.00 0.00 C ATOM 573 CD LYS A 37 2.796 -6.095 2.107 1.00 0.00 C ATOM 574 CE LYS A 37 1.942 -7.320 2.376 1.00 0.00 C ATOM 575 NZ LYS A 37 2.748 -8.562 2.500 1.00 0.00 N ATOM 0 H LYS A 37 6.423 -6.397 0.305 1.00 0.00 H new ATOM 0 HA LYS A 37 4.463 -5.474 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.993 -4.795 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.672 -4.170 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.747 -6.403 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.130 -7.120 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.531 -5.971 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.174 -5.200 2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.373 -7.167 3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.219 -7.439 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.119 -9.366 2.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.258 -8.735 1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.432 -8.456 3.276 1.00 0.00 H new ATOM 589 N ILE A 38 5.448 -3.354 -2.162 1.00 0.00 N ATOM 590 CA ILE A 38 6.076 -2.155 -2.614 1.00 0.00 C ATOM 591 C ILE A 38 5.001 -1.103 -2.732 1.00 0.00 C ATOM 592 O ILE A 38 3.883 -1.397 -3.182 1.00 0.00 O ATOM 593 CB ILE A 38 6.783 -2.352 -3.997 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.746 -3.556 -3.936 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.546 -1.084 -4.397 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.473 -3.858 -5.227 1.00 0.00 C ATOM 0 H ILE A 38 4.599 -3.596 -2.673 1.00 0.00 H new ATOM 0 HA ILE A 38 6.848 -1.859 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 38 6.020 -2.549 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.484 -3.373 -3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.181 -4.440 -3.639 1.00 0.00 H new ATOM 0 HG21 ILE A 38 8.031 -1.240 -5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.850 -0.249 -4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.301 -0.860 -3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.125 -4.720 -5.084 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.748 -4.078 -6.010 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.071 -2.995 -5.518 1.00 0.00 H new ATOM 608 N GLY A 39 5.297 0.073 -2.284 1.00 0.00 N ATOM 609 CA GLY A 39 4.356 1.137 -2.361 1.00 0.00 C ATOM 610 C GLY A 39 4.954 2.310 -3.051 1.00 0.00 C ATOM 611 O GLY A 39 6.167 2.535 -2.952 1.00 0.00 O ATOM 0 H GLY A 39 6.190 0.320 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.467 0.806 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.036 1.421 -1.358 1.00 0.00 H new ATOM 615 N LEU A 40 4.147 3.028 -3.772 1.00 0.00 N ATOM 616 CA LEU A 40 4.601 4.210 -4.449 1.00 0.00 C ATOM 617 C LEU A 40 4.276 5.411 -3.595 1.00 0.00 C ATOM 618 O LEU A 40 3.123 5.616 -3.202 1.00 0.00 O ATOM 619 CB LEU A 40 3.968 4.324 -5.842 1.00 0.00 C ATOM 620 CG LEU A 40 4.368 5.542 -6.682 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.850 5.518 -7.004 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.570 5.584 -7.956 1.00 0.00 C ATOM 0 H LEU A 40 3.159 2.814 -3.909 1.00 0.00 H new ATOM 0 HA LEU A 40 5.680 4.156 -4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.220 3.425 -6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.884 4.333 -5.724 1.00 0.00 H new ATOM 0 HG LEU A 40 4.156 6.437 -6.097 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.107 6.393 -7.601 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.424 5.529 -6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.086 4.614 -7.566 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.865 6.454 -8.542 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.757 4.678 -8.533 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.508 5.650 -7.718 1.00 0.00 H new ATOM 634 N PHE A 41 5.277 6.162 -3.286 1.00 0.00 N ATOM 635 CA PHE A 41 5.162 7.304 -2.421 1.00 0.00 C ATOM 636 C PHE A 41 5.573 8.539 -3.160 1.00 0.00 C ATOM 637 O PHE A 41 6.064 8.465 -4.276 1.00 0.00 O ATOM 638 CB PHE A 41 6.115 7.170 -1.235 1.00 0.00 C ATOM 639 CG PHE A 41 5.919 5.975 -0.375 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.045 6.016 0.683 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.630 4.812 -0.614 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.877 4.922 1.488 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.463 3.714 0.187 1.00 0.00 C ATOM 644 CZ PHE A 41 5.584 3.771 1.240 1.00 0.00 C ATOM 0 H PHE A 41 6.223 6.002 -3.632 1.00 0.00 H new ATOM 0 HA PHE A 41 4.127 7.364 -2.084 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.137 7.156 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.018 8.060 -0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.486 6.918 0.882 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.324 4.770 -1.441 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.188 4.964 2.319 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.019 2.809 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.448 2.908 1.875 1.00 0.00 H new ATOM 654 N LYS A 42 5.402 9.648 -2.526 1.00 0.00 N ATOM 655 CA LYS A 42 5.869 10.902 -3.018 1.00 0.00 C ATOM 656 C LYS A 42 6.576 11.591 -1.893 1.00 0.00 C ATOM 657 O LYS A 42 6.021 11.709 -0.795 1.00 0.00 O ATOM 658 CB LYS A 42 4.723 11.792 -3.515 1.00 0.00 C ATOM 659 CG LYS A 42 5.196 13.168 -3.985 1.00 0.00 C ATOM 660 CD LYS A 42 4.043 14.081 -4.332 1.00 0.00 C ATOM 661 CE LYS A 42 4.544 15.445 -4.768 1.00 0.00 C ATOM 662 NZ LYS A 42 3.441 16.352 -5.118 1.00 0.00 N ATOM 0 H LYS A 42 4.922 9.711 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 42 6.530 10.725 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.210 11.290 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.995 11.918 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.800 13.629 -3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.839 13.051 -4.857 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.449 13.636 -5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.387 14.189 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.136 15.887 -3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.205 15.331 -5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.828 17.272 -5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.891 15.944 -5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.823 16.483 -4.291 1.00 0.00 H new ATOM 676 N ASP A 43 7.776 12.012 -2.136 1.00 0.00 N ATOM 677 CA ASP A 43 8.515 12.738 -1.143 1.00 0.00 C ATOM 678 C ASP A 43 8.162 14.209 -1.273 1.00 0.00 C ATOM 679 O ASP A 43 8.431 14.802 -2.306 1.00 0.00 O ATOM 680 CB ASP A 43 10.015 12.534 -1.321 1.00 0.00 C ATOM 681 CG ASP A 43 10.808 13.346 -0.335 1.00 0.00 C ATOM 682 OD1 ASP A 43 10.789 13.041 0.844 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.447 14.318 -0.735 1.00 0.00 O ATOM 0 H ASP A 43 8.270 11.867 -3.016 1.00 0.00 H new ATOM 0 HA ASP A 43 8.252 12.373 -0.150 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.255 11.478 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.302 12.812 -2.335 1.00 0.00 H new ATOM 688 N PRO A 44 7.541 14.822 -0.249 1.00 0.00 N ATOM 689 CA PRO A 44 7.069 16.221 -0.315 1.00 0.00 C ATOM 690 C PRO A 44 8.202 17.236 -0.276 1.00 0.00 C ATOM 691 O PRO A 44 7.996 18.430 -0.484 1.00 0.00 O ATOM 692 CB PRO A 44 6.202 16.373 0.935 1.00 0.00 C ATOM 693 CG PRO A 44 6.029 14.994 1.476 1.00 0.00 C ATOM 694 CD PRO A 44 7.235 14.224 1.056 1.00 0.00 C ATOM 0 HA PRO A 44 6.545 16.411 -1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.681 17.024 1.667 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.239 16.822 0.691 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.938 15.011 2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 44 5.120 14.535 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.058 14.340 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.030 13.156 0.977 1.00 0.00 H new ATOM 702 N GLU A 45 9.381 16.759 -0.017 1.00 0.00 N ATOM 703 CA GLU A 45 10.541 17.604 0.082 1.00 0.00 C ATOM 704 C GLU A 45 11.206 17.767 -1.291 1.00 0.00 C ATOM 705 O GLU A 45 11.410 18.888 -1.763 1.00 0.00 O ATOM 706 CB GLU A 45 11.489 17.020 1.117 1.00 0.00 C ATOM 707 CG GLU A 45 12.743 17.816 1.390 1.00 0.00 C ATOM 708 CD GLU A 45 13.554 17.166 2.468 1.00 0.00 C ATOM 709 OE1 GLU A 45 14.198 16.128 2.194 1.00 0.00 O ATOM 710 OE2 GLU A 45 13.537 17.640 3.617 1.00 0.00 O ATOM 0 H GLU A 45 9.571 15.768 0.133 1.00 0.00 H new ATOM 0 HA GLU A 45 10.252 18.603 0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.945 16.904 2.054 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.780 16.021 0.791 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.336 17.895 0.479 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.479 18.831 1.688 1.00 0.00 H new ATOM 717 N THR A 46 11.513 16.668 -1.935 1.00 0.00 N ATOM 718 CA THR A 46 12.117 16.697 -3.252 1.00 0.00 C ATOM 719 C THR A 46 11.051 16.827 -4.345 1.00 0.00 C ATOM 720 O THR A 46 11.288 17.425 -5.408 1.00 0.00 O ATOM 721 CB THR A 46 12.999 15.449 -3.497 1.00 0.00 C ATOM 722 OG1 THR A 46 12.249 14.250 -3.227 1.00 0.00 O ATOM 723 CG2 THR A 46 14.228 15.486 -2.607 1.00 0.00 C ATOM 0 H THR A 46 11.354 15.730 -1.567 1.00 0.00 H new ATOM 0 HA THR A 46 12.760 17.576 -3.296 1.00 0.00 H new ATOM 0 HB THR A 46 13.314 15.451 -4.541 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.216 14.096 -2.260 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.838 14.601 -2.792 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.810 16.381 -2.828 1.00 0.00 H new ATOM 0 HG23 THR A 46 13.920 15.503 -1.562 1.00 0.00 H new ATOM 731 N GLY A 47 9.884 16.286 -4.078 1.00 0.00 N ATOM 732 CA GLY A 47 8.794 16.372 -4.994 1.00 0.00 C ATOM 733 C GLY A 47 8.819 15.296 -6.048 1.00 0.00 C ATOM 734 O GLY A 47 8.320 15.498 -7.167 1.00 0.00 O ATOM 0 H GLY A 47 9.674 15.777 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.857 16.308 -4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.812 17.348 -5.479 1.00 0.00 H new ATOM 738 N LYS A 48 9.378 14.165 -5.726 1.00 0.00 N ATOM 739 CA LYS A 48 9.403 13.078 -6.663 1.00 0.00 C ATOM 740 C LYS A 48 8.763 11.842 -6.069 1.00 0.00 C ATOM 741 O LYS A 48 8.729 11.671 -4.837 1.00 0.00 O ATOM 742 CB LYS A 48 10.820 12.795 -7.195 1.00 0.00 C ATOM 743 CG LYS A 48 11.846 12.369 -6.157 1.00 0.00 C ATOM 744 CD LYS A 48 13.187 12.105 -6.824 1.00 0.00 C ATOM 745 CE LYS A 48 14.226 11.614 -5.837 1.00 0.00 C ATOM 746 NZ LYS A 48 15.520 11.332 -6.496 1.00 0.00 N ATOM 0 H LYS A 48 9.820 13.971 -4.827 1.00 0.00 H new ATOM 0 HA LYS A 48 8.810 13.378 -7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.753 12.015 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.186 13.693 -7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.954 13.147 -5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.504 11.471 -5.643 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.059 11.365 -7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.542 13.020 -7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.370 12.363 -5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.863 10.711 -5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.205 10.998 -5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.387 10.599 -7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.879 12.200 -6.942 1.00 0.00 H new ATOM 760 N TYR A 49 8.220 11.022 -6.930 1.00 0.00 N ATOM 761 CA TYR A 49 7.565 9.801 -6.534 1.00 0.00 C ATOM 762 C TYR A 49 8.555 8.680 -6.512 1.00 0.00 C ATOM 763 O TYR A 49 9.361 8.544 -7.433 1.00 0.00 O ATOM 764 CB TYR A 49 6.414 9.460 -7.486 1.00 0.00 C ATOM 765 CG TYR A 49 5.224 10.380 -7.377 1.00 0.00 C ATOM 766 CD1 TYR A 49 5.221 11.629 -7.984 1.00 0.00 C ATOM 767 CD2 TYR A 49 4.098 9.991 -6.664 1.00 0.00 C ATOM 768 CE1 TYR A 49 4.132 12.465 -7.879 1.00 0.00 C ATOM 769 CE2 TYR A 49 3.003 10.822 -6.557 1.00 0.00 C ATOM 770 CZ TYR A 49 3.025 12.058 -7.163 1.00 0.00 C ATOM 771 OH TYR A 49 1.939 12.890 -7.052 1.00 0.00 O ATOM 0 H TYR A 49 8.220 11.184 -7.937 1.00 0.00 H new ATOM 0 HA TYR A 49 7.151 9.942 -5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.786 9.486 -8.510 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.088 8.438 -7.291 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.085 11.949 -8.547 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.080 9.023 -6.186 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.144 13.435 -8.355 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.133 10.505 -6.001 1.00 0.00 H new ATOM 0 HH TYR A 49 1.245 12.452 -6.516 1.00 0.00 H new ATOM 781 N PHE A 50 8.517 7.884 -5.495 1.00 0.00 N ATOM 782 CA PHE A 50 9.429 6.789 -5.396 1.00 0.00 C ATOM 783 C PHE A 50 8.695 5.567 -4.922 1.00 0.00 C ATOM 784 O PHE A 50 7.809 5.666 -4.084 1.00 0.00 O ATOM 785 CB PHE A 50 10.602 7.131 -4.442 1.00 0.00 C ATOM 786 CG PHE A 50 10.237 7.305 -2.968 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.606 8.459 -2.503 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.561 6.315 -2.050 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.307 8.609 -1.155 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.261 6.461 -0.709 1.00 0.00 C ATOM 791 CZ PHE A 50 9.637 7.604 -0.262 1.00 0.00 C ATOM 0 H PHE A 50 7.863 7.970 -4.717 1.00 0.00 H new ATOM 0 HA PHE A 50 9.852 6.590 -6.381 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.350 6.342 -4.520 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.072 8.051 -4.791 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.347 9.244 -3.198 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.055 5.417 -2.389 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.819 9.506 -0.805 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.516 5.678 -0.011 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.405 7.717 0.787 1.00 0.00 H new ATOM 801 N ARG A 51 9.011 4.436 -5.476 1.00 0.00 N ATOM 802 CA ARG A 51 8.451 3.223 -5.018 1.00 0.00 C ATOM 803 C ARG A 51 9.449 2.551 -4.115 1.00 0.00 C ATOM 804 O ARG A 51 10.622 2.410 -4.467 1.00 0.00 O ATOM 805 CB ARG A 51 8.006 2.322 -6.166 1.00 0.00 C ATOM 806 CG ARG A 51 9.073 1.926 -7.173 1.00 0.00 C ATOM 807 CD ARG A 51 8.494 0.953 -8.183 1.00 0.00 C ATOM 808 NE ARG A 51 9.468 0.495 -9.169 1.00 0.00 N ATOM 809 CZ ARG A 51 9.248 -0.480 -10.061 1.00 0.00 C ATOM 810 NH1 ARG A 51 8.057 -1.069 -10.131 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.212 -0.854 -10.882 1.00 0.00 N ATOM 0 H ARG A 51 9.663 4.339 -6.255 1.00 0.00 H new ATOM 0 HA ARG A 51 7.542 3.434 -4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.584 1.411 -5.741 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.202 2.826 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.450 2.812 -7.684 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.919 1.470 -6.659 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.089 0.090 -7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.661 1.430 -8.700 1.00 0.00 H new ATOM 0 HE ARG A 51 10.381 0.950 -9.180 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.307 -0.779 -9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.894 -1.811 -10.812 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.125 -0.401 -10.837 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.044 -1.596 -11.561 1.00 0.00 H new ATOM 825 N HIS A 52 9.006 2.167 -2.970 1.00 0.00 N ATOM 826 CA HIS A 52 9.881 1.627 -1.961 1.00 0.00 C ATOM 827 C HIS A 52 9.233 0.391 -1.393 1.00 0.00 C ATOM 828 O HIS A 52 7.999 0.319 -1.335 1.00 0.00 O ATOM 829 CB HIS A 52 10.062 2.681 -0.855 1.00 0.00 C ATOM 830 CG HIS A 52 11.145 2.403 0.151 1.00 0.00 C ATOM 831 ND1 HIS A 52 11.007 1.523 1.204 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.374 2.939 0.284 1.00 0.00 C ATOM 833 CE1 HIS A 52 12.096 1.541 1.932 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.936 2.387 1.395 1.00 0.00 N ATOM 0 H HIS A 52 8.025 2.214 -2.695 1.00 0.00 H new ATOM 0 HA HIS A 52 10.855 1.373 -2.380 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.270 3.641 -1.327 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.117 2.785 -0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 52 10.185 0.948 1.387 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.829 3.670 -0.368 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.270 0.957 2.823 1.00 0.00 H new ATOM 843 N LYS A 53 10.034 -0.574 -0.999 1.00 0.00 N ATOM 844 CA LYS A 53 9.522 -1.783 -0.393 1.00 0.00 C ATOM 845 C LYS A 53 8.899 -1.454 0.967 1.00 0.00 C ATOM 846 O LYS A 53 9.419 -0.607 1.718 1.00 0.00 O ATOM 847 CB LYS A 53 10.640 -2.825 -0.203 1.00 0.00 C ATOM 848 CG LYS A 53 10.145 -4.116 0.441 1.00 0.00 C ATOM 849 CD LYS A 53 11.261 -5.012 0.942 1.00 0.00 C ATOM 850 CE LYS A 53 12.120 -5.557 -0.169 1.00 0.00 C ATOM 851 NZ LYS A 53 13.153 -6.459 0.365 1.00 0.00 N ATOM 0 H LYS A 53 11.050 -0.544 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 53 8.767 -2.203 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.084 -3.055 -1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.429 -2.396 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.488 -3.868 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.546 -4.667 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.887 -4.451 1.636 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.830 -5.842 1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 53 11.498 -6.093 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.591 -4.735 -0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.734 -6.823 -0.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.758 -5.938 1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.699 -7.254 0.858 1.00 0.00 H new ATOM 865 N LEU A 54 7.814 -2.084 1.264 1.00 0.00 N ATOM 866 CA LEU A 54 7.141 -1.923 2.519 1.00 0.00 C ATOM 867 C LEU A 54 7.509 -3.141 3.368 1.00 0.00 C ATOM 868 O LEU A 54 8.162 -4.058 2.867 1.00 0.00 O ATOM 869 CB LEU A 54 5.620 -1.921 2.308 1.00 0.00 C ATOM 870 CG LEU A 54 5.074 -1.105 1.140 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.570 -1.253 1.062 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.449 0.347 1.288 1.00 0.00 C ATOM 0 H LEU A 54 7.356 -2.740 0.632 1.00 0.00 H new ATOM 0 HA LEU A 54 7.431 -0.985 2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.297 -2.954 2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.154 -1.554 3.222 1.00 0.00 H new ATOM 0 HG LEU A 54 5.514 -1.481 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.190 -0.667 0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.315 -2.303 0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.121 -0.896 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.051 0.913 0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.033 0.737 2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.535 0.442 1.309 1.00 0.00 H new ATOM 884 N PRO A 55 7.143 -3.178 4.643 1.00 0.00 N ATOM 885 CA PRO A 55 7.364 -4.356 5.465 1.00 0.00 C ATOM 886 C PRO A 55 6.483 -5.508 4.963 1.00 0.00 C ATOM 887 O PRO A 55 5.322 -5.291 4.601 1.00 0.00 O ATOM 888 CB PRO A 55 6.910 -3.899 6.869 1.00 0.00 C ATOM 889 CG PRO A 55 6.903 -2.409 6.788 1.00 0.00 C ATOM 890 CD PRO A 55 6.489 -2.108 5.392 1.00 0.00 C ATOM 0 HA PRO A 55 8.393 -4.715 5.449 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.922 -4.289 7.114 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.592 -4.252 7.642 1.00 0.00 H new ATOM 0 HG2 PRO A 55 6.209 -1.977 7.509 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.888 -1.996 7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.406 -2.131 5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.824 -1.122 5.071 1.00 0.00 H new ATOM 898 N ASP A 56 7.020 -6.711 4.937 1.00 0.00 N ATOM 899 CA ASP A 56 6.264 -7.904 4.500 1.00 0.00 C ATOM 900 C ASP A 56 5.042 -8.111 5.377 1.00 0.00 C ATOM 901 O ASP A 56 4.006 -8.592 4.920 1.00 0.00 O ATOM 902 CB ASP A 56 7.131 -9.184 4.534 1.00 0.00 C ATOM 903 CG ASP A 56 8.175 -9.275 3.433 1.00 0.00 C ATOM 904 OD1 ASP A 56 9.013 -8.340 3.302 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.219 -10.315 2.731 1.00 0.00 O ATOM 0 H ASP A 56 7.983 -6.906 5.212 1.00 0.00 H new ATOM 0 HA ASP A 56 5.957 -7.723 3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.635 -9.239 5.499 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.475 -10.052 4.467 1.00 0.00 H new ATOM 910 N ASP A 57 5.162 -7.700 6.627 1.00 0.00 N ATOM 911 CA ASP A 57 4.095 -7.838 7.627 1.00 0.00 C ATOM 912 C ASP A 57 3.107 -6.649 7.584 1.00 0.00 C ATOM 913 O ASP A 57 2.112 -6.618 8.310 1.00 0.00 O ATOM 914 CB ASP A 57 4.729 -7.986 9.026 1.00 0.00 C ATOM 915 CG ASP A 57 3.734 -8.132 10.172 1.00 0.00 C ATOM 916 OD1 ASP A 57 3.054 -9.182 10.259 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.663 -7.226 11.036 1.00 0.00 O ATOM 0 H ASP A 57 6.006 -7.256 6.989 1.00 0.00 H new ATOM 0 HA ASP A 57 3.514 -8.731 7.396 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.385 -8.857 9.021 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.356 -7.116 9.218 1.00 0.00 H new ATOM 922 N TYR A 58 3.352 -5.699 6.712 1.00 0.00 N ATOM 923 CA TYR A 58 2.492 -4.537 6.604 1.00 0.00 C ATOM 924 C TYR A 58 1.178 -4.921 5.897 1.00 0.00 C ATOM 925 O TYR A 58 1.197 -5.539 4.837 1.00 0.00 O ATOM 926 CB TYR A 58 3.238 -3.415 5.873 1.00 0.00 C ATOM 927 CG TYR A 58 2.458 -2.147 5.625 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.134 -1.287 6.662 1.00 0.00 C ATOM 929 CD2 TYR A 58 2.050 -1.815 4.350 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.415 -0.127 6.426 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.335 -0.667 4.105 1.00 0.00 C ATOM 932 CZ TYR A 58 1.020 0.174 5.139 1.00 0.00 C ATOM 933 OH TYR A 58 0.284 1.308 4.883 1.00 0.00 O ATOM 0 H TYR A 58 4.140 -5.705 6.065 1.00 0.00 H new ATOM 0 HA TYR A 58 2.230 -4.170 7.596 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.128 -3.163 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.580 -3.800 4.912 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.446 -1.525 7.668 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.297 -2.470 3.528 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.166 0.536 7.242 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.022 -0.429 3.099 1.00 0.00 H new ATOM 0 HH TYR A 58 0.349 1.920 5.646 1.00 0.00 H new ATOM 943 N PRO A 59 0.035 -4.620 6.514 1.00 0.00 N ATOM 944 CA PRO A 59 -1.268 -4.955 5.966 1.00 0.00 C ATOM 945 C PRO A 59 -1.678 -4.030 4.817 1.00 0.00 C ATOM 946 O PRO A 59 -1.753 -2.794 4.977 1.00 0.00 O ATOM 947 CB PRO A 59 -2.212 -4.789 7.162 1.00 0.00 C ATOM 948 CG PRO A 59 -1.552 -3.785 8.035 1.00 0.00 C ATOM 949 CD PRO A 59 -0.074 -3.941 7.816 1.00 0.00 C ATOM 0 HA PRO A 59 -1.282 -5.956 5.534 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.197 -4.448 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.356 -5.734 7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.878 -2.776 7.782 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.809 -3.950 9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.430 -2.974 7.803 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.385 -4.529 8.610 1.00 0.00 H new ATOM 957 N ILE A 60 -1.914 -4.617 3.669 1.00 0.00 N ATOM 958 CA ILE A 60 -2.360 -3.883 2.510 1.00 0.00 C ATOM 959 C ILE A 60 -3.698 -4.437 2.019 1.00 0.00 C ATOM 960 O ILE A 60 -3.726 -5.424 1.264 1.00 0.00 O ATOM 961 CB ILE A 60 -1.299 -3.818 1.360 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.826 -5.213 0.913 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.112 -2.978 1.804 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.059 -5.191 -0.317 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.744 -3.911 2.441 1.00 0.00 O ATOM 0 H ILE A 60 -1.802 -5.619 3.512 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.499 -2.849 2.824 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.780 -3.355 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.282 -5.682 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.698 -5.835 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.624 -2.935 1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.449 -1.969 2.042 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.341 -3.427 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.353 -6.209 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.488 -4.752 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.950 -4.596 -0.114 1.00 0.00 H new