USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 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 46 THR OG1 : rot -65:sc= 0.855 USER MOD Set 1.2: A 48 LYS NZ :NH3+ 179:sc= 1.07 (180deg=-0.0844) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.0137 (180deg=-0.197) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.22 (180deg=1.02) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.482 USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= 1.2 (180deg=1.03) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0428) USER MOD Single : A 34 LYS NZ :NH3+ -134:sc= 0.38 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0917) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.836 K(o=0.84,f=-2.7!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 24:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.486 3.917 6.114 1.00 0.00 N ATOM 72 CA LYS A 6 -1.789 4.479 7.232 1.00 0.00 C ATOM 73 C LYS A 6 -0.380 4.823 6.780 1.00 0.00 C ATOM 74 O LYS A 6 0.265 4.024 6.076 1.00 0.00 O ATOM 75 CB LYS A 6 -1.781 3.571 8.489 1.00 0.00 C ATOM 76 CG LYS A 6 -1.055 2.250 8.342 1.00 0.00 C ATOM 77 CD LYS A 6 -1.005 1.510 9.663 1.00 0.00 C ATOM 78 CE LYS A 6 -0.219 0.222 9.543 1.00 0.00 C ATOM 79 NZ LYS A 6 -0.097 -0.474 10.838 1.00 0.00 N ATOM 0 HA LYS A 6 -2.321 5.375 7.551 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.327 4.124 9.311 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.813 3.367 8.774 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.558 1.635 7.595 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.042 2.426 7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.550 2.147 10.422 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.019 1.290 9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.707 -0.435 8.823 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.775 0.439 9.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.448 -1.351 10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.392 0.142 11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.045 -0.705 11.199 1.00 0.00 H new ATOM 93 N PRO A 7 0.086 6.030 7.073 1.00 0.00 N ATOM 94 CA PRO A 7 1.433 6.437 6.724 1.00 0.00 C ATOM 95 C PRO A 7 2.478 5.626 7.489 1.00 0.00 C ATOM 96 O PRO A 7 2.336 5.374 8.700 1.00 0.00 O ATOM 97 CB PRO A 7 1.496 7.918 7.092 1.00 0.00 C ATOM 98 CG PRO A 7 0.356 8.152 8.020 1.00 0.00 C ATOM 99 CD PRO A 7 -0.673 7.104 7.739 1.00 0.00 C ATOM 0 HA PRO A 7 1.652 6.267 5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.445 8.163 7.569 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.414 8.546 6.205 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.688 8.096 9.057 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.061 9.148 7.872 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.144 6.751 8.656 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.468 7.487 7.099 1.00 0.00 H new ATOM 107 N VAL A 8 3.494 5.213 6.789 1.00 0.00 N ATOM 108 CA VAL A 8 4.532 4.379 7.346 1.00 0.00 C ATOM 109 C VAL A 8 5.848 5.154 7.366 1.00 0.00 C ATOM 110 O VAL A 8 6.039 6.060 6.542 1.00 0.00 O ATOM 111 CB VAL A 8 4.698 3.064 6.486 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.179 3.361 5.077 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.603 2.051 7.167 1.00 0.00 C ATOM 0 H VAL A 8 3.632 5.445 5.805 1.00 0.00 H new ATOM 0 HA VAL A 8 4.258 4.099 8.363 1.00 0.00 H new ATOM 0 HB VAL A 8 3.706 2.620 6.407 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.279 2.428 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.458 4.006 4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.146 3.862 5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.690 1.162 6.542 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.591 2.488 7.316 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.179 1.775 8.133 1.00 0.00 H new ATOM 123 N LYS A 9 6.709 4.857 8.330 1.00 0.00 N ATOM 124 CA LYS A 9 8.042 5.411 8.340 1.00 0.00 C ATOM 125 C LYS A 9 8.809 4.823 7.211 1.00 0.00 C ATOM 126 O LYS A 9 9.126 3.632 7.206 1.00 0.00 O ATOM 127 CB LYS A 9 8.757 5.120 9.654 1.00 0.00 C ATOM 128 CG LYS A 9 8.433 6.088 10.755 1.00 0.00 C ATOM 129 CD LYS A 9 9.123 7.427 10.537 1.00 0.00 C ATOM 130 CE LYS A 9 8.834 8.409 11.666 1.00 0.00 C ATOM 131 NZ LYS A 9 9.293 7.918 12.979 1.00 0.00 N ATOM 0 H LYS A 9 6.502 4.235 9.112 1.00 0.00 H new ATOM 0 HA LYS A 9 7.973 6.494 8.233 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.497 4.113 9.982 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.833 5.131 9.480 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.354 6.237 10.805 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.742 5.669 11.713 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.199 7.272 10.458 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.793 7.855 9.591 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.320 9.360 11.448 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.762 8.601 11.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.276 8.698 13.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.664 7.156 13.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.263 7.553 12.893 1.00 0.00 H new ATOM 145 N VAL A 10 9.060 5.614 6.257 1.00 0.00 N ATOM 146 CA VAL A 10 9.771 5.168 5.129 1.00 0.00 C ATOM 147 C VAL A 10 10.973 6.052 4.895 1.00 0.00 C ATOM 148 O VAL A 10 10.911 7.282 5.064 1.00 0.00 O ATOM 149 CB VAL A 10 8.849 5.073 3.877 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.271 6.414 3.479 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.541 4.409 2.709 1.00 0.00 C ATOM 0 H VAL A 10 8.780 6.594 6.230 1.00 0.00 H new ATOM 0 HA VAL A 10 10.133 4.157 5.317 1.00 0.00 H new ATOM 0 HB VAL A 10 8.013 4.437 4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.636 6.291 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.678 6.813 4.302 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.081 7.105 3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.860 4.365 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.426 4.984 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.838 3.398 2.989 1.00 0.00 H new ATOM 161 N LYS A 11 12.073 5.422 4.600 1.00 0.00 N ATOM 162 CA LYS A 11 13.272 6.129 4.276 1.00 0.00 C ATOM 163 C LYS A 11 13.180 6.590 2.848 1.00 0.00 C ATOM 164 O LYS A 11 13.095 5.768 1.918 1.00 0.00 O ATOM 165 CB LYS A 11 14.513 5.253 4.506 1.00 0.00 C ATOM 166 CG LYS A 11 14.793 4.968 5.975 1.00 0.00 C ATOM 167 CD LYS A 11 15.975 4.035 6.158 1.00 0.00 C ATOM 168 CE LYS A 11 16.300 3.800 7.632 1.00 0.00 C ATOM 169 NZ LYS A 11 15.168 3.210 8.386 1.00 0.00 N ATOM 0 H LYS A 11 12.161 4.406 4.578 1.00 0.00 H new ATOM 0 HA LYS A 11 13.377 6.994 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.383 4.308 3.979 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.381 5.745 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.987 5.906 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.908 4.526 6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.760 3.080 5.678 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.848 4.454 5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.164 3.139 7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.582 4.747 8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.477 2.979 9.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.385 3.893 8.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.847 2.343 7.909 1.00 0.00 H new ATOM 183 N THR A 12 13.160 7.875 2.671 1.00 0.00 N ATOM 184 CA THR A 12 13.025 8.448 1.370 1.00 0.00 C ATOM 185 C THR A 12 14.410 8.542 0.726 1.00 0.00 C ATOM 186 O THR A 12 15.434 8.387 1.430 1.00 0.00 O ATOM 187 CB THR A 12 12.379 9.865 1.448 1.00 0.00 C ATOM 188 OG1 THR A 12 13.264 10.799 2.067 1.00 0.00 O ATOM 189 CG2 THR A 12 11.082 9.832 2.237 1.00 0.00 C ATOM 0 H THR A 12 13.237 8.556 3.426 1.00 0.00 H new ATOM 0 HA THR A 12 12.373 7.814 0.768 1.00 0.00 H new ATOM 0 HB THR A 12 12.175 10.178 0.424 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.837 11.680 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.654 10.834 2.275 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.379 9.155 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.281 9.484 3.250 1.00 0.00 H new ATOM 197 N PRO A 13 14.498 8.793 -0.598 1.00 0.00 N ATOM 198 CA PRO A 13 15.784 8.942 -1.290 1.00 0.00 C ATOM 199 C PRO A 13 16.585 10.141 -0.758 1.00 0.00 C ATOM 200 O PRO A 13 17.804 10.211 -0.917 1.00 0.00 O ATOM 201 CB PRO A 13 15.386 9.169 -2.750 1.00 0.00 C ATOM 202 CG PRO A 13 13.996 8.659 -2.857 1.00 0.00 C ATOM 203 CD PRO A 13 13.368 8.920 -1.535 1.00 0.00 C ATOM 0 HA PRO A 13 16.429 8.075 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.439 10.225 -3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 13 16.054 8.637 -3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.453 9.166 -3.655 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.987 7.595 -3.091 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.918 9.912 -1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.579 8.201 -1.315 1.00 0.00 H new ATOM 211 N ALA A 14 15.893 11.059 -0.081 1.00 0.00 N ATOM 212 CA ALA A 14 16.520 12.236 0.516 1.00 0.00 C ATOM 213 C ALA A 14 17.359 11.838 1.725 1.00 0.00 C ATOM 214 O ALA A 14 18.179 12.621 2.215 1.00 0.00 O ATOM 215 CB ALA A 14 15.470 13.263 0.918 1.00 0.00 C ATOM 0 H ALA A 14 14.885 11.007 0.068 1.00 0.00 H new ATOM 0 HA ALA A 14 17.174 12.687 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.960 14.130 1.360 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.909 13.573 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.789 12.821 1.645 1.00 0.00 H new ATOM 221 N GLY A 15 17.140 10.621 2.199 1.00 0.00 N ATOM 222 CA GLY A 15 17.884 10.107 3.304 1.00 0.00 C ATOM 223 C GLY A 15 17.310 10.539 4.616 1.00 0.00 C ATOM 224 O GLY A 15 18.026 11.054 5.472 1.00 0.00 O ATOM 0 H GLY A 15 16.444 9.978 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.899 9.018 3.256 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.918 10.443 3.232 1.00 0.00 H new ATOM 228 N LYS A 16 16.025 10.353 4.772 1.00 0.00 N ATOM 229 CA LYS A 16 15.338 10.694 5.997 1.00 0.00 C ATOM 230 C LYS A 16 14.201 9.726 6.168 1.00 0.00 C ATOM 231 O LYS A 16 13.831 9.035 5.209 1.00 0.00 O ATOM 232 CB LYS A 16 14.759 12.119 5.926 1.00 0.00 C ATOM 233 CG LYS A 16 13.637 12.267 4.900 1.00 0.00 C ATOM 234 CD LYS A 16 13.036 13.665 4.861 1.00 0.00 C ATOM 235 CE LYS A 16 12.434 14.066 6.203 1.00 0.00 C ATOM 236 NZ LYS A 16 11.710 15.343 6.113 1.00 0.00 N ATOM 0 H LYS A 16 15.420 9.959 4.051 1.00 0.00 H new ATOM 0 HA LYS A 16 16.040 10.645 6.830 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.381 12.399 6.909 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.560 12.817 5.681 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.023 12.017 3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.850 11.547 5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.807 14.383 4.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.266 13.707 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.754 13.285 6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.226 14.148 6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.770 15.841 7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.135 15.931 5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.712 15.161 5.883 1.00 0.00 H new ATOM 250 N GLU A 17 13.652 9.668 7.346 1.00 0.00 N ATOM 251 CA GLU A 17 12.494 8.865 7.581 1.00 0.00 C ATOM 252 C GLU A 17 11.305 9.766 7.716 1.00 0.00 C ATOM 253 O GLU A 17 11.278 10.666 8.568 1.00 0.00 O ATOM 254 CB GLU A 17 12.625 7.978 8.813 1.00 0.00 C ATOM 255 CG GLU A 17 13.777 7.005 8.745 1.00 0.00 C ATOM 256 CD GLU A 17 13.697 5.944 9.798 1.00 0.00 C ATOM 257 OE1 GLU A 17 13.997 6.213 10.967 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.312 4.803 9.467 1.00 0.00 O ATOM 0 H GLU A 17 13.993 10.173 8.164 1.00 0.00 H new ATOM 0 HA GLU A 17 12.375 8.192 6.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.747 8.610 9.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.698 7.420 8.948 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.793 6.535 7.762 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.715 7.550 8.854 1.00 0.00 H new ATOM 265 N ALA A 18 10.361 9.573 6.864 1.00 0.00 N ATOM 266 CA ALA A 18 9.164 10.345 6.880 1.00 0.00 C ATOM 267 C ALA A 18 8.007 9.402 6.887 1.00 0.00 C ATOM 268 O ALA A 18 8.120 8.282 6.384 1.00 0.00 O ATOM 269 CB ALA A 18 9.105 11.257 5.661 1.00 0.00 C ATOM 0 H ALA A 18 10.396 8.868 6.128 1.00 0.00 H new ATOM 0 HA ALA A 18 9.135 10.978 7.767 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.185 11.840 5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.962 11.930 5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.126 10.653 4.754 1.00 0.00 H new ATOM 275 N GLU A 19 6.929 9.800 7.488 1.00 0.00 N ATOM 276 CA GLU A 19 5.764 8.987 7.475 1.00 0.00 C ATOM 277 C GLU A 19 4.953 9.352 6.285 1.00 0.00 C ATOM 278 O GLU A 19 4.288 10.386 6.252 1.00 0.00 O ATOM 279 CB GLU A 19 4.978 9.135 8.760 1.00 0.00 C ATOM 280 CG GLU A 19 5.732 8.611 9.945 1.00 0.00 C ATOM 281 CD GLU A 19 5.021 8.836 11.228 1.00 0.00 C ATOM 282 OE1 GLU A 19 4.173 8.007 11.604 1.00 0.00 O ATOM 283 OE2 GLU A 19 5.297 9.856 11.899 1.00 0.00 O ATOM 0 H GLU A 19 6.836 10.682 7.992 1.00 0.00 H new ATOM 0 HA GLU A 19 6.045 7.936 7.409 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.739 10.186 8.919 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.031 8.603 8.669 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.907 7.543 9.815 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.710 9.091 9.988 1.00 0.00 H new ATOM 290 N LEU A 20 5.013 8.514 5.316 1.00 0.00 N ATOM 291 CA LEU A 20 4.373 8.746 4.070 1.00 0.00 C ATOM 292 C LEU A 20 3.356 7.679 3.851 1.00 0.00 C ATOM 293 O LEU A 20 3.525 6.542 4.313 1.00 0.00 O ATOM 294 CB LEU A 20 5.406 8.726 2.943 1.00 0.00 C ATOM 295 CG LEU A 20 6.525 9.768 3.011 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.476 9.589 1.846 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.956 11.174 3.005 1.00 0.00 C ATOM 0 H LEU A 20 5.518 7.629 5.366 1.00 0.00 H new ATOM 0 HA LEU A 20 3.888 9.722 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.864 7.737 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.879 8.855 1.998 1.00 0.00 H new ATOM 0 HG LEU A 20 7.070 9.622 3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.268 10.336 1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.914 8.592 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.931 9.711 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.771 11.896 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.386 11.332 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.302 11.306 3.867 1.00 0.00 H new ATOM 309 N VAL A 21 2.299 8.024 3.203 1.00 0.00 N ATOM 310 CA VAL A 21 1.276 7.082 2.931 1.00 0.00 C ATOM 311 C VAL A 21 1.400 6.635 1.474 1.00 0.00 C ATOM 312 O VAL A 21 1.580 7.463 0.584 1.00 0.00 O ATOM 313 CB VAL A 21 -0.137 7.664 3.264 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.557 8.801 2.351 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.167 6.589 3.279 1.00 0.00 C ATOM 0 H VAL A 21 2.121 8.964 2.849 1.00 0.00 H new ATOM 0 HA VAL A 21 1.394 6.209 3.573 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.056 8.092 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.547 9.154 2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.159 9.618 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.586 8.448 1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.140 7.021 3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.208 6.111 2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.908 5.847 4.035 1.00 0.00 H new ATOM 325 N PRO A 22 1.417 5.323 1.211 1.00 0.00 N ATOM 326 CA PRO A 22 1.527 4.831 -0.146 1.00 0.00 C ATOM 327 C PRO A 22 0.284 5.142 -0.956 1.00 0.00 C ATOM 328 O PRO A 22 -0.854 4.880 -0.518 1.00 0.00 O ATOM 329 CB PRO A 22 1.711 3.326 -0.008 1.00 0.00 C ATOM 330 CG PRO A 22 1.254 2.985 1.370 1.00 0.00 C ATOM 331 CD PRO A 22 1.361 4.234 2.202 1.00 0.00 C ATOM 0 HA PRO A 22 2.355 5.305 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.128 2.791 -0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.754 3.045 -0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.227 2.621 1.355 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.868 2.189 1.792 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.505 4.344 2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.252 4.220 2.829 1.00 0.00 H new ATOM 339 N GLU A 23 0.502 5.705 -2.111 1.00 0.00 N ATOM 340 CA GLU A 23 -0.546 6.058 -3.032 1.00 0.00 C ATOM 341 C GLU A 23 -1.201 4.799 -3.534 1.00 0.00 C ATOM 342 O GLU A 23 -2.421 4.615 -3.431 1.00 0.00 O ATOM 343 CB GLU A 23 0.053 6.867 -4.178 1.00 0.00 C ATOM 344 CG GLU A 23 0.650 8.183 -3.720 1.00 0.00 C ATOM 345 CD GLU A 23 -0.379 9.077 -3.069 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.616 8.959 -1.847 1.00 0.00 O ATOM 347 OE2 GLU A 23 -0.984 9.909 -3.776 1.00 0.00 O ATOM 0 H GLU A 23 1.436 5.938 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.304 6.667 -2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.825 6.275 -4.670 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.720 7.063 -4.921 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.458 7.988 -3.015 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.089 8.698 -4.574 1.00 0.00 H new ATOM 354 N LYS A 24 -0.381 3.910 -3.993 1.00 0.00 N ATOM 355 CA LYS A 24 -0.812 2.625 -4.438 1.00 0.00 C ATOM 356 C LYS A 24 0.080 1.589 -3.842 1.00 0.00 C ATOM 357 O LYS A 24 1.247 1.883 -3.519 1.00 0.00 O ATOM 358 CB LYS A 24 -0.847 2.492 -5.968 1.00 0.00 C ATOM 359 CG LYS A 24 0.404 2.952 -6.682 1.00 0.00 C ATOM 360 CD LYS A 24 0.443 2.410 -8.093 1.00 0.00 C ATOM 361 CE LYS A 24 1.577 3.003 -8.890 1.00 0.00 C ATOM 362 NZ LYS A 24 1.540 2.556 -10.289 1.00 0.00 N ATOM 0 H LYS A 24 0.625 4.059 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.840 2.485 -4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.028 1.448 -6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.694 3.064 -6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.436 4.041 -6.704 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.285 2.618 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.548 1.326 -8.063 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.502 2.625 -8.591 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.520 4.091 -8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.528 2.718 -8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.333 2.981 -10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.619 1.520 -10.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.642 2.850 -10.724 1.00 0.00 H new ATOM 376 N VAL A 25 -0.447 0.414 -3.686 1.00 0.00 N ATOM 377 CA VAL A 25 0.255 -0.687 -3.083 1.00 0.00 C ATOM 378 C VAL A 25 0.147 -1.903 -3.977 1.00 0.00 C ATOM 379 O VAL A 25 -0.840 -2.051 -4.729 1.00 0.00 O ATOM 380 CB VAL A 25 -0.316 -1.033 -1.677 1.00 0.00 C ATOM 381 CG1 VAL A 25 -0.124 0.121 -0.706 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.794 -1.405 -1.767 1.00 0.00 C ATOM 0 H VAL A 25 -1.397 0.184 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 25 1.298 -0.394 -2.963 1.00 0.00 H new ATOM 0 HB VAL A 25 0.238 -1.893 -1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.533 -0.151 0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.939 0.339 -0.605 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.641 1.004 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.171 -1.643 -0.772 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.356 -0.566 -2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.912 -2.272 -2.416 1.00 0.00 H new ATOM 392 N TRP A 26 1.157 -2.723 -3.951 1.00 0.00 N ATOM 393 CA TRP A 26 1.172 -3.947 -4.692 1.00 0.00 C ATOM 394 C TRP A 26 2.149 -4.904 -4.060 1.00 0.00 C ATOM 395 O TRP A 26 2.974 -4.502 -3.230 1.00 0.00 O ATOM 396 CB TRP A 26 1.477 -3.713 -6.191 1.00 0.00 C ATOM 397 CG TRP A 26 2.806 -3.081 -6.530 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.900 -3.712 -7.027 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.165 -1.698 -6.415 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.902 -2.803 -7.258 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.473 -1.563 -6.879 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.502 -0.570 -5.971 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.125 -0.332 -6.912 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.149 0.635 -5.995 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.441 0.752 -6.465 1.00 0.00 C ATOM 0 H TRP A 26 2.004 -2.557 -3.407 1.00 0.00 H new ATOM 0 HA TRP A 26 0.177 -4.390 -4.655 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.419 -4.674 -6.703 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.688 -3.084 -6.603 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.972 -4.773 -7.213 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.819 -3.019 -7.649 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.487 -0.639 -5.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.137 -0.244 -7.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.636 1.516 -5.638 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.916 1.722 -6.477 1.00 0.00 H new ATOM 416 N ALA A 27 2.050 -6.150 -4.407 1.00 0.00 N ATOM 417 CA ALA A 27 2.919 -7.148 -3.853 1.00 0.00 C ATOM 418 C ALA A 27 3.441 -8.050 -4.940 1.00 0.00 C ATOM 419 O ALA A 27 2.693 -8.492 -5.816 1.00 0.00 O ATOM 420 CB ALA A 27 2.199 -7.953 -2.780 1.00 0.00 C ATOM 0 H ALA A 27 1.369 -6.505 -5.078 1.00 0.00 H new ATOM 0 HA ALA A 27 3.767 -6.647 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.876 -8.704 -2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.875 -7.286 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.330 -8.446 -3.216 1.00 0.00 H new ATOM 426 N LEU A 28 4.715 -8.280 -4.918 1.00 0.00 N ATOM 427 CA LEU A 28 5.350 -9.155 -5.854 1.00 0.00 C ATOM 428 C LEU A 28 5.525 -10.500 -5.206 1.00 0.00 C ATOM 429 O LEU A 28 6.486 -10.730 -4.460 1.00 0.00 O ATOM 430 CB LEU A 28 6.717 -8.620 -6.356 1.00 0.00 C ATOM 431 CG LEU A 28 6.724 -7.334 -7.211 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.352 -6.109 -6.400 1.00 0.00 C ATOM 433 CD2 LEU A 28 8.076 -7.141 -7.873 1.00 0.00 C ATOM 0 H LEU A 28 5.353 -7.861 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 28 4.711 -9.227 -6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.347 -8.444 -5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.191 -9.410 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 28 5.965 -7.456 -7.984 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.370 -5.228 -7.042 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.351 -6.236 -5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.067 -5.980 -5.587 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.062 -6.230 -8.471 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.848 -7.060 -7.107 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.291 -7.994 -8.517 1.00 0.00 H new ATOM 445 N ALA A 29 4.564 -11.344 -5.402 1.00 0.00 N ATOM 446 CA ALA A 29 4.600 -12.671 -4.868 1.00 0.00 C ATOM 447 C ALA A 29 4.590 -13.664 -6.008 1.00 0.00 C ATOM 448 O ALA A 29 3.548 -13.873 -6.644 1.00 0.00 O ATOM 449 CB ALA A 29 3.427 -12.905 -3.929 1.00 0.00 C ATOM 0 H ALA A 29 3.724 -11.132 -5.941 1.00 0.00 H new ATOM 0 HA ALA A 29 5.513 -12.804 -4.288 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.474 -13.920 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.473 -12.193 -3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.492 -12.770 -4.474 1.00 0.00 H new ATOM 455 N PRO A 30 5.763 -14.209 -6.361 1.00 0.00 N ATOM 456 CA PRO A 30 5.883 -15.205 -7.422 1.00 0.00 C ATOM 457 C PRO A 30 5.113 -16.489 -7.107 1.00 0.00 C ATOM 458 O PRO A 30 4.089 -16.764 -7.733 1.00 0.00 O ATOM 459 CB PRO A 30 7.392 -15.470 -7.506 1.00 0.00 C ATOM 460 CG PRO A 30 8.006 -14.261 -6.902 1.00 0.00 C ATOM 461 CD PRO A 30 7.075 -13.853 -5.803 1.00 0.00 C ATOM 0 HA PRO A 30 5.457 -14.852 -8.361 1.00 0.00 H new ATOM 0 HB2 PRO A 30 7.669 -16.372 -6.961 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.716 -15.608 -8.538 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.002 -14.477 -6.514 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.117 -13.466 -7.639 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.281 -14.387 -4.875 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.148 -12.788 -5.581 1.00 0.00 H new ATOM 469 N LYS A 31 5.584 -17.250 -6.121 1.00 0.00 N ATOM 470 CA LYS A 31 4.947 -18.506 -5.722 1.00 0.00 C ATOM 471 C LYS A 31 5.511 -19.038 -4.401 1.00 0.00 C ATOM 472 O LYS A 31 4.761 -19.320 -3.470 1.00 0.00 O ATOM 473 CB LYS A 31 4.972 -19.561 -6.866 1.00 0.00 C ATOM 474 CG LYS A 31 6.332 -19.807 -7.511 1.00 0.00 C ATOM 475 CD LYS A 31 6.201 -20.603 -8.812 1.00 0.00 C ATOM 476 CE LYS A 31 5.683 -22.022 -8.600 1.00 0.00 C ATOM 477 NZ LYS A 31 6.644 -22.855 -7.857 1.00 0.00 N ATOM 0 H LYS A 31 6.415 -17.016 -5.577 1.00 0.00 H new ATOM 0 HA LYS A 31 3.895 -18.291 -5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.602 -20.507 -6.471 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.275 -19.245 -7.642 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.817 -18.852 -7.715 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.973 -20.348 -6.815 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.528 -20.075 -9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.174 -20.648 -9.302 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.739 -21.986 -8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.477 -22.481 -9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.317 -23.842 -7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.576 -22.802 -8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.719 -22.510 -6.879 1.00 0.00 H new ATOM 491 N GLY A 32 6.821 -19.118 -4.293 1.00 0.00 N ATOM 492 CA GLY A 32 7.443 -19.607 -3.078 1.00 0.00 C ATOM 493 C GLY A 32 8.504 -18.658 -2.569 1.00 0.00 C ATOM 494 O GLY A 32 9.562 -19.081 -2.112 1.00 0.00 O ATOM 0 H GLY A 32 7.475 -18.852 -5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.682 -19.746 -2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.889 -20.584 -3.266 1.00 0.00 H new ATOM 498 N ARG A 33 8.218 -17.375 -2.649 1.00 0.00 N ATOM 499 CA ARG A 33 9.158 -16.341 -2.237 1.00 0.00 C ATOM 500 C ARG A 33 8.523 -15.338 -1.293 1.00 0.00 C ATOM 501 O ARG A 33 8.973 -14.180 -1.206 1.00 0.00 O ATOM 502 CB ARG A 33 9.752 -15.642 -3.453 1.00 0.00 C ATOM 503 CG ARG A 33 10.787 -16.472 -4.169 1.00 0.00 C ATOM 504 CD ARG A 33 11.247 -15.812 -5.437 1.00 0.00 C ATOM 505 NE ARG A 33 12.324 -16.551 -6.069 1.00 0.00 N ATOM 506 CZ ARG A 33 12.811 -16.304 -7.282 1.00 0.00 C ATOM 507 NH1 ARG A 33 12.292 -15.335 -8.035 1.00 0.00 N ATOM 508 NH2 ARG A 33 13.822 -17.023 -7.734 1.00 0.00 N ATOM 0 H ARG A 33 7.330 -17.015 -3.000 1.00 0.00 H new ATOM 0 HA ARG A 33 9.963 -16.831 -1.689 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.950 -15.393 -4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.204 -14.701 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.642 -16.634 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.371 -17.453 -4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.408 -15.729 -6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.581 -14.798 -5.218 1.00 0.00 H new ATOM 0 HE ARG A 33 12.740 -17.319 -5.542 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.515 -14.776 -7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.672 -15.152 -8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.223 -17.760 -7.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.202 -16.841 -8.663 1.00 0.00 H new ATOM 522 N LYS A 34 7.489 -15.794 -0.580 1.00 0.00 N ATOM 523 CA LYS A 34 6.788 -15.017 0.463 1.00 0.00 C ATOM 524 C LYS A 34 5.912 -13.895 -0.126 1.00 0.00 C ATOM 525 O LYS A 34 4.672 -13.948 -0.022 1.00 0.00 O ATOM 526 CB LYS A 34 7.793 -14.489 1.519 1.00 0.00 C ATOM 527 CG LYS A 34 7.197 -13.687 2.661 1.00 0.00 C ATOM 528 CD LYS A 34 8.298 -13.216 3.598 1.00 0.00 C ATOM 529 CE LYS A 34 7.762 -12.348 4.723 1.00 0.00 C ATOM 530 NZ LYS A 34 8.853 -11.833 5.589 1.00 0.00 N ATOM 0 H LYS A 34 7.104 -16.730 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 34 6.099 -15.693 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.328 -15.340 1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.531 -13.868 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.652 -12.829 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.479 -14.297 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.808 -14.082 4.021 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.040 -12.655 3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.206 -11.510 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.061 -12.926 5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.591 -11.957 6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.729 -12.358 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.003 -10.823 5.394 1.00 0.00 H new ATOM 544 N GLY A 35 6.536 -12.931 -0.743 1.00 0.00 N ATOM 545 CA GLY A 35 5.825 -11.817 -1.313 1.00 0.00 C ATOM 546 C GLY A 35 6.416 -10.504 -0.875 1.00 0.00 C ATOM 547 O GLY A 35 6.461 -10.209 0.319 1.00 0.00 O ATOM 0 H GLY A 35 7.548 -12.893 -0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.852 -11.885 -2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.777 -11.863 -1.017 1.00 0.00 H new ATOM 551 N VAL A 36 6.887 -9.733 -1.820 1.00 0.00 N ATOM 552 CA VAL A 36 7.484 -8.442 -1.535 1.00 0.00 C ATOM 553 C VAL A 36 6.429 -7.352 -1.698 1.00 0.00 C ATOM 554 O VAL A 36 5.906 -7.155 -2.791 1.00 0.00 O ATOM 555 CB VAL A 36 8.678 -8.145 -2.492 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.353 -6.818 -2.149 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.693 -9.283 -2.472 1.00 0.00 C ATOM 0 H VAL A 36 6.870 -9.977 -2.810 1.00 0.00 H new ATOM 0 HA VAL A 36 7.860 -8.459 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 36 8.274 -8.064 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.181 -6.643 -2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.629 -6.008 -2.239 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.731 -6.855 -1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.515 -9.049 -3.148 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.080 -9.408 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.211 -10.206 -2.793 1.00 0.00 H new ATOM 567 N LYS A 37 6.113 -6.667 -0.631 1.00 0.00 N ATOM 568 CA LYS A 37 5.121 -5.604 -0.675 1.00 0.00 C ATOM 569 C LYS A 37 5.793 -4.302 -1.011 1.00 0.00 C ATOM 570 O LYS A 37 6.802 -3.975 -0.416 1.00 0.00 O ATOM 571 CB LYS A 37 4.398 -5.487 0.668 1.00 0.00 C ATOM 572 CG LYS A 37 3.522 -6.684 1.001 1.00 0.00 C ATOM 573 CD LYS A 37 2.882 -6.537 2.369 1.00 0.00 C ATOM 574 CE LYS A 37 1.874 -7.647 2.643 1.00 0.00 C ATOM 575 NZ LYS A 37 2.452 -8.999 2.504 1.00 0.00 N ATOM 0 H LYS A 37 6.526 -6.821 0.289 1.00 0.00 H new ATOM 0 HA LYS A 37 4.385 -5.842 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.138 -5.359 1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.781 -4.588 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.745 -6.791 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.121 -7.594 0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.656 -6.551 3.136 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.385 -5.569 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.478 -7.529 3.652 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.034 -7.545 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.764 -9.706 2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.683 -9.177 1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.317 -9.067 3.077 1.00 0.00 H new ATOM 589 N ILE A 38 5.259 -3.579 -1.964 1.00 0.00 N ATOM 590 CA ILE A 38 5.828 -2.309 -2.382 1.00 0.00 C ATOM 591 C ILE A 38 4.723 -1.272 -2.518 1.00 0.00 C ATOM 592 O ILE A 38 3.598 -1.595 -2.911 1.00 0.00 O ATOM 593 CB ILE A 38 6.637 -2.435 -3.729 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.793 -3.442 -3.573 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.195 -1.075 -4.175 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.617 -3.663 -4.821 1.00 0.00 C ATOM 0 H ILE A 38 4.418 -3.848 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 38 6.534 -1.991 -1.615 1.00 0.00 H new ATOM 0 HB ILE A 38 5.948 -2.793 -4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.452 -3.096 -2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.381 -4.399 -3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.748 -1.196 -5.107 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.372 -0.377 -4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.862 -0.685 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.405 -4.387 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.977 -4.043 -5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.064 -2.719 -5.134 1.00 0.00 H new ATOM 608 N GLY A 39 5.030 -0.060 -2.139 1.00 0.00 N ATOM 609 CA GLY A 39 4.106 1.013 -2.257 1.00 0.00 C ATOM 610 C GLY A 39 4.754 2.190 -2.910 1.00 0.00 C ATOM 611 O GLY A 39 5.978 2.364 -2.809 1.00 0.00 O ATOM 0 H GLY A 39 5.932 0.201 -1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.243 0.695 -2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.737 1.294 -1.270 1.00 0.00 H new ATOM 615 N LEU A 40 3.975 2.967 -3.605 1.00 0.00 N ATOM 616 CA LEU A 40 4.475 4.152 -4.254 1.00 0.00 C ATOM 617 C LEU A 40 4.256 5.342 -3.347 1.00 0.00 C ATOM 618 O LEU A 40 3.128 5.604 -2.910 1.00 0.00 O ATOM 619 CB LEU A 40 3.793 4.373 -5.605 1.00 0.00 C ATOM 620 CG LEU A 40 4.223 5.623 -6.379 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.669 5.521 -6.800 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.346 5.847 -7.581 1.00 0.00 C ATOM 0 H LEU A 40 2.978 2.801 -3.740 1.00 0.00 H new ATOM 0 HA LEU A 40 5.541 4.028 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.980 3.500 -6.231 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.716 4.424 -5.442 1.00 0.00 H new ATOM 0 HG LEU A 40 4.113 6.478 -5.712 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.953 6.419 -7.348 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.299 5.421 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.801 4.649 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.675 6.741 -8.110 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.413 4.986 -8.246 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.313 5.976 -7.259 1.00 0.00 H new ATOM 634 N PHE A 41 5.311 6.029 -3.061 1.00 0.00 N ATOM 635 CA PHE A 41 5.300 7.153 -2.173 1.00 0.00 C ATOM 636 C PHE A 41 5.706 8.399 -2.912 1.00 0.00 C ATOM 637 O PHE A 41 6.163 8.331 -4.048 1.00 0.00 O ATOM 638 CB PHE A 41 6.310 6.934 -1.057 1.00 0.00 C ATOM 639 CG PHE A 41 6.040 5.764 -0.170 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.207 5.894 0.913 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.639 4.538 -0.409 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.963 4.834 1.744 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.400 3.471 0.424 1.00 0.00 C ATOM 644 CZ PHE A 41 5.559 3.622 1.502 1.00 0.00 C ATOM 0 H PHE A 41 6.232 5.822 -3.447 1.00 0.00 H new ATOM 0 HA PHE A 41 4.293 7.260 -1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.297 6.811 -1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.348 7.833 -0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.737 6.846 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.299 4.420 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.302 4.952 2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.871 2.518 0.233 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.368 2.786 2.158 1.00 0.00 H new ATOM 654 N LYS A 42 5.555 9.517 -2.268 1.00 0.00 N ATOM 655 CA LYS A 42 6.005 10.771 -2.780 1.00 0.00 C ATOM 656 C LYS A 42 6.938 11.391 -1.764 1.00 0.00 C ATOM 657 O LYS A 42 6.581 11.518 -0.597 1.00 0.00 O ATOM 658 CB LYS A 42 4.826 11.710 -3.079 1.00 0.00 C ATOM 659 CG LYS A 42 5.257 13.091 -3.543 1.00 0.00 C ATOM 660 CD LYS A 42 4.074 13.992 -3.825 1.00 0.00 C ATOM 661 CE LYS A 42 4.547 15.402 -4.126 1.00 0.00 C ATOM 662 NZ LYS A 42 3.440 16.314 -4.473 1.00 0.00 N ATOM 0 H LYS A 42 5.106 9.582 -1.354 1.00 0.00 H new ATOM 0 HA LYS A 42 6.530 10.610 -3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.196 11.258 -3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.215 11.811 -2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.887 13.549 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.864 12.997 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.505 13.604 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.403 14.002 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.078 15.795 -3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.260 15.373 -4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.820 17.262 -4.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.948 15.957 -5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.771 16.366 -3.678 1.00 0.00 H new ATOM 676 N ASP A 43 8.125 11.739 -2.201 1.00 0.00 N ATOM 677 CA ASP A 43 9.117 12.357 -1.343 1.00 0.00 C ATOM 678 C ASP A 43 8.711 13.800 -1.114 1.00 0.00 C ATOM 679 O ASP A 43 8.601 14.576 -2.069 1.00 0.00 O ATOM 680 CB ASP A 43 10.510 12.288 -1.985 1.00 0.00 C ATOM 681 CG ASP A 43 11.599 12.938 -1.146 1.00 0.00 C ATOM 682 OD1 ASP A 43 11.711 14.176 -1.173 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.402 12.214 -0.512 1.00 0.00 O ATOM 0 H ASP A 43 8.434 11.603 -3.163 1.00 0.00 H new ATOM 0 HA ASP A 43 9.166 11.825 -0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.770 11.244 -2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.476 12.773 -2.960 1.00 0.00 H new ATOM 688 N PRO A 44 8.487 14.183 0.137 1.00 0.00 N ATOM 689 CA PRO A 44 7.960 15.502 0.479 1.00 0.00 C ATOM 690 C PRO A 44 8.917 16.654 0.181 1.00 0.00 C ATOM 691 O PRO A 44 8.478 17.793 -0.047 1.00 0.00 O ATOM 692 CB PRO A 44 7.703 15.404 1.988 1.00 0.00 C ATOM 693 CG PRO A 44 8.622 14.336 2.462 1.00 0.00 C ATOM 694 CD PRO A 44 8.717 13.353 1.338 1.00 0.00 C ATOM 0 HA PRO A 44 7.077 15.731 -0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.908 16.352 2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.663 15.152 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.602 14.744 2.709 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.238 13.862 3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.693 12.867 1.310 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.971 12.564 1.430 1.00 0.00 H new ATOM 702 N GLU A 45 10.198 16.375 0.149 1.00 0.00 N ATOM 703 CA GLU A 45 11.176 17.422 0.004 1.00 0.00 C ATOM 704 C GLU A 45 11.659 17.620 -1.421 1.00 0.00 C ATOM 705 O GLU A 45 12.190 18.683 -1.750 1.00 0.00 O ATOM 706 CB GLU A 45 12.326 17.258 0.987 1.00 0.00 C ATOM 707 CG GLU A 45 11.923 17.539 2.424 1.00 0.00 C ATOM 708 CD GLU A 45 13.078 17.476 3.383 1.00 0.00 C ATOM 709 OE1 GLU A 45 14.174 17.914 3.040 1.00 0.00 O ATOM 710 OE2 GLU A 45 12.893 17.025 4.517 1.00 0.00 O ATOM 0 H GLU A 45 10.585 15.434 0.221 1.00 0.00 H new ATOM 0 HA GLU A 45 10.658 18.347 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.715 16.242 0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.137 17.930 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.465 18.527 2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 45 11.165 16.818 2.730 1.00 0.00 H new ATOM 717 N THR A 46 11.521 16.621 -2.252 1.00 0.00 N ATOM 718 CA THR A 46 11.899 16.775 -3.640 1.00 0.00 C ATOM 719 C THR A 46 10.695 16.756 -4.585 1.00 0.00 C ATOM 720 O THR A 46 10.793 17.187 -5.736 1.00 0.00 O ATOM 721 CB THR A 46 12.969 15.752 -4.068 1.00 0.00 C ATOM 722 OG1 THR A 46 12.570 14.418 -3.694 1.00 0.00 O ATOM 723 CG2 THR A 46 14.316 16.077 -3.435 1.00 0.00 C ATOM 0 H THR A 46 11.155 15.702 -2.001 1.00 0.00 H new ATOM 0 HA THR A 46 12.346 17.766 -3.721 1.00 0.00 H new ATOM 0 HB THR A 46 13.068 15.807 -5.152 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.533 14.349 -2.717 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.054 15.341 -3.752 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.636 17.070 -3.750 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.223 16.053 -2.349 1.00 0.00 H new ATOM 731 N GLY A 47 9.574 16.236 -4.108 1.00 0.00 N ATOM 732 CA GLY A 47 8.362 16.242 -4.885 1.00 0.00 C ATOM 733 C GLY A 47 8.288 15.118 -5.899 1.00 0.00 C ATOM 734 O GLY A 47 7.390 15.097 -6.753 1.00 0.00 O ATOM 0 H GLY A 47 9.487 15.807 -3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.508 16.170 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.278 17.196 -5.405 1.00 0.00 H new ATOM 738 N LYS A 48 9.203 14.186 -5.820 1.00 0.00 N ATOM 739 CA LYS A 48 9.197 13.073 -6.738 1.00 0.00 C ATOM 740 C LYS A 48 8.592 11.854 -6.087 1.00 0.00 C ATOM 741 O LYS A 48 8.555 11.747 -4.867 1.00 0.00 O ATOM 742 CB LYS A 48 10.598 12.759 -7.279 1.00 0.00 C ATOM 743 CG LYS A 48 11.638 12.402 -6.227 1.00 0.00 C ATOM 744 CD LYS A 48 12.950 11.996 -6.882 1.00 0.00 C ATOM 745 CE LYS A 48 14.015 11.654 -5.858 1.00 0.00 C ATOM 746 NZ LYS A 48 14.414 12.821 -5.041 1.00 0.00 N ATOM 0 H LYS A 48 9.958 14.174 -5.134 1.00 0.00 H new ATOM 0 HA LYS A 48 8.582 13.361 -7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.520 11.931 -7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.955 13.623 -7.840 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.803 13.255 -5.568 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.269 11.586 -5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 48 12.781 11.136 -7.530 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.305 12.808 -7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.644 10.866 -5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 48 14.892 11.257 -6.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.131 12.530 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 14.810 13.558 -5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.582 13.197 -4.543 1.00 0.00 H new ATOM 760 N TYR A 49 8.108 10.961 -6.894 1.00 0.00 N ATOM 761 CA TYR A 49 7.519 9.741 -6.416 1.00 0.00 C ATOM 762 C TYR A 49 8.555 8.648 -6.419 1.00 0.00 C ATOM 763 O TYR A 49 9.466 8.660 -7.259 1.00 0.00 O ATOM 764 CB TYR A 49 6.321 9.338 -7.286 1.00 0.00 C ATOM 765 CG TYR A 49 5.105 10.232 -7.145 1.00 0.00 C ATOM 766 CD1 TYR A 49 5.080 11.510 -7.690 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.972 9.787 -6.475 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.969 12.315 -7.567 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.857 10.586 -6.349 1.00 0.00 C ATOM 770 CZ TYR A 49 2.861 11.848 -6.894 1.00 0.00 C ATOM 771 OH TYR A 49 1.748 12.647 -6.774 1.00 0.00 O ATOM 0 H TYR A 49 8.109 11.055 -7.910 1.00 0.00 H new ATOM 0 HA TYR A 49 7.161 9.898 -5.398 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.633 9.334 -8.330 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.035 8.317 -7.035 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.946 11.878 -8.219 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.965 8.796 -6.045 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.966 13.306 -7.996 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.985 10.223 -5.825 1.00 0.00 H new ATOM 0 HH TYR A 49 1.055 12.169 -6.273 1.00 0.00 H new ATOM 781 N PHE A 50 8.462 7.746 -5.483 1.00 0.00 N ATOM 782 CA PHE A 50 9.366 6.632 -5.431 1.00 0.00 C ATOM 783 C PHE A 50 8.641 5.431 -4.867 1.00 0.00 C ATOM 784 O PHE A 50 7.825 5.560 -3.956 1.00 0.00 O ATOM 785 CB PHE A 50 10.620 6.962 -4.567 1.00 0.00 C ATOM 786 CG PHE A 50 10.356 7.142 -3.082 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.844 8.331 -2.582 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.635 6.113 -2.191 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.609 8.484 -1.229 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.402 6.262 -0.840 1.00 0.00 C ATOM 791 CZ PHE A 50 9.891 7.445 -0.359 1.00 0.00 C ATOM 0 H PHE A 50 7.763 7.761 -4.740 1.00 0.00 H new ATOM 0 HA PHE A 50 9.711 6.413 -6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.350 6.163 -4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.076 7.874 -4.951 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.627 9.145 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.040 5.183 -2.562 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.206 9.412 -0.851 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.620 5.451 -0.161 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.710 7.563 0.699 1.00 0.00 H new ATOM 801 N ARG A 51 8.888 4.298 -5.423 1.00 0.00 N ATOM 802 CA ARG A 51 8.351 3.079 -4.915 1.00 0.00 C ATOM 803 C ARG A 51 9.357 2.428 -3.983 1.00 0.00 C ATOM 804 O ARG A 51 10.555 2.362 -4.287 1.00 0.00 O ATOM 805 CB ARG A 51 7.930 2.163 -6.064 1.00 0.00 C ATOM 806 CG ARG A 51 9.024 1.862 -7.067 1.00 0.00 C ATOM 807 CD ARG A 51 8.477 1.147 -8.280 1.00 0.00 C ATOM 808 NE ARG A 51 9.492 1.021 -9.325 1.00 0.00 N ATOM 809 CZ ARG A 51 9.274 1.172 -10.639 1.00 0.00 C ATOM 810 NH1 ARG A 51 8.068 1.486 -11.094 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.284 1.036 -11.487 1.00 0.00 N ATOM 0 H ARG A 51 9.473 4.187 -6.251 1.00 0.00 H new ATOM 0 HA ARG A 51 7.452 3.283 -4.333 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.569 1.223 -5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.092 2.622 -6.588 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.503 2.791 -7.376 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.792 1.248 -6.597 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.123 0.157 -7.992 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.617 1.692 -8.669 1.00 0.00 H new ATOM 0 HE ARG A 51 10.443 0.800 -9.030 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.295 1.615 -10.442 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.914 1.598 -12.096 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.217 0.818 -11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.128 1.149 -12.489 1.00 0.00 H new ATOM 825 N HIS A 52 8.882 1.998 -2.847 1.00 0.00 N ATOM 826 CA HIS A 52 9.721 1.419 -1.822 1.00 0.00 C ATOM 827 C HIS A 52 8.957 0.268 -1.205 1.00 0.00 C ATOM 828 O HIS A 52 7.719 0.310 -1.167 1.00 0.00 O ATOM 829 CB HIS A 52 10.015 2.488 -0.746 1.00 0.00 C ATOM 830 CG HIS A 52 11.050 2.116 0.284 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.778 1.373 1.415 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.360 2.433 0.361 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.872 1.259 2.134 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.842 1.891 1.519 1.00 0.00 N ATOM 0 H HIS A 52 7.893 2.038 -2.600 1.00 0.00 H new ATOM 0 HA HIS A 52 10.665 1.069 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.340 3.400 -1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.084 2.722 -0.230 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.870 0.975 1.655 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.923 3.008 -0.359 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.958 0.733 3.073 1.00 0.00 H new ATOM 843 N LYS A 53 9.657 -0.749 -0.736 1.00 0.00 N ATOM 844 CA LYS A 53 8.994 -1.880 -0.137 1.00 0.00 C ATOM 845 C LYS A 53 8.359 -1.511 1.201 1.00 0.00 C ATOM 846 O LYS A 53 8.836 -0.597 1.915 1.00 0.00 O ATOM 847 CB LYS A 53 9.903 -3.114 -0.007 1.00 0.00 C ATOM 848 CG LYS A 53 11.108 -2.941 0.900 1.00 0.00 C ATOM 849 CD LYS A 53 11.830 -4.264 1.130 1.00 0.00 C ATOM 850 CE LYS A 53 10.999 -5.230 1.971 1.00 0.00 C ATOM 851 NZ LYS A 53 11.708 -6.501 2.210 1.00 0.00 N ATOM 0 H LYS A 53 10.675 -0.810 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 53 8.195 -2.162 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.306 -3.947 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.254 -3.392 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.797 -2.222 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.788 -2.529 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.058 -4.724 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.781 -4.076 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.757 -4.764 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 53 10.054 -5.431 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.110 -7.129 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.917 -6.959 1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.598 -6.313 2.715 1.00 0.00 H new ATOM 865 N LEU A 54 7.300 -2.193 1.514 1.00 0.00 N ATOM 866 CA LEU A 54 6.525 -1.956 2.702 1.00 0.00 C ATOM 867 C LEU A 54 6.820 -3.059 3.717 1.00 0.00 C ATOM 868 O LEU A 54 7.495 -4.053 3.378 1.00 0.00 O ATOM 869 CB LEU A 54 5.024 -2.006 2.358 1.00 0.00 C ATOM 870 CG LEU A 54 4.537 -1.178 1.180 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.054 -1.400 0.968 1.00 0.00 C ATOM 872 CD2 LEU A 54 4.805 0.277 1.427 1.00 0.00 C ATOM 0 H LEU A 54 6.938 -2.952 0.937 1.00 0.00 H new ATOM 0 HA LEU A 54 6.782 -0.979 3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.759 -3.046 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.468 -1.691 3.241 1.00 0.00 H new ATOM 0 HG LEU A 54 5.075 -1.490 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.714 -0.803 0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.869 -2.455 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.510 -1.102 1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.452 0.861 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.282 0.595 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.876 0.433 1.555 1.00 0.00 H new ATOM 884 N PRO A 55 6.327 -2.916 4.971 1.00 0.00 N ATOM 885 CA PRO A 55 6.468 -3.936 5.996 1.00 0.00 C ATOM 886 C PRO A 55 5.648 -5.154 5.604 1.00 0.00 C ATOM 887 O PRO A 55 4.597 -5.018 4.963 1.00 0.00 O ATOM 888 CB PRO A 55 5.884 -3.271 7.260 1.00 0.00 C ATOM 889 CG PRO A 55 5.806 -1.821 6.927 1.00 0.00 C ATOM 890 CD PRO A 55 5.554 -1.777 5.468 1.00 0.00 C ATOM 0 HA PRO A 55 7.495 -4.271 6.142 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.901 -3.675 7.501 1.00 0.00 H new ATOM 0 HB3 PRO A 55 6.521 -3.444 8.128 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.005 -1.331 7.481 1.00 0.00 H new ATOM 0 HG3 PRO A 55 6.732 -1.307 7.183 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.493 -1.877 5.238 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.889 -0.838 5.028 1.00 0.00 H new ATOM 898 N ASP A 56 6.089 -6.322 5.988 1.00 0.00 N ATOM 899 CA ASP A 56 5.412 -7.556 5.594 1.00 0.00 C ATOM 900 C ASP A 56 4.076 -7.703 6.262 1.00 0.00 C ATOM 901 O ASP A 56 3.189 -8.385 5.750 1.00 0.00 O ATOM 902 CB ASP A 56 6.255 -8.789 5.879 1.00 0.00 C ATOM 903 CG ASP A 56 7.532 -8.807 5.106 1.00 0.00 C ATOM 904 OD1 ASP A 56 7.494 -8.789 3.866 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.599 -8.884 5.714 1.00 0.00 O ATOM 0 H ASP A 56 6.913 -6.458 6.573 1.00 0.00 H new ATOM 0 HA ASP A 56 5.260 -7.479 4.517 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.480 -8.832 6.945 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.678 -9.682 5.639 1.00 0.00 H new ATOM 910 N ASP A 57 3.926 -7.044 7.381 1.00 0.00 N ATOM 911 CA ASP A 57 2.706 -7.106 8.172 1.00 0.00 C ATOM 912 C ASP A 57 1.764 -5.977 7.821 1.00 0.00 C ATOM 913 O ASP A 57 0.716 -5.824 8.443 1.00 0.00 O ATOM 914 CB ASP A 57 3.028 -7.063 9.663 1.00 0.00 C ATOM 915 CG ASP A 57 3.647 -5.750 10.109 1.00 0.00 C ATOM 916 OD1 ASP A 57 4.765 -5.423 9.652 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.060 -5.061 10.983 1.00 0.00 O ATOM 0 H ASP A 57 4.647 -6.442 7.779 1.00 0.00 H new ATOM 0 HA ASP A 57 2.214 -8.050 7.939 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.113 -7.236 10.230 1.00 0.00 H new ATOM 0 HB3 ASP A 57 3.711 -7.878 9.903 1.00 0.00 H new ATOM 922 N TYR A 58 2.122 -5.195 6.830 1.00 0.00 N ATOM 923 CA TYR A 58 1.282 -4.105 6.406 1.00 0.00 C ATOM 924 C TYR A 58 0.073 -4.696 5.660 1.00 0.00 C ATOM 925 O TYR A 58 0.241 -5.475 4.706 1.00 0.00 O ATOM 926 CB TYR A 58 2.095 -3.150 5.526 1.00 0.00 C ATOM 927 CG TYR A 58 1.439 -1.813 5.238 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.433 -0.815 6.203 1.00 0.00 C ATOM 929 CD2 TYR A 58 0.839 -1.542 4.016 1.00 0.00 C ATOM 930 CE1 TYR A 58 0.849 0.410 5.965 1.00 0.00 C ATOM 931 CE2 TYR A 58 0.246 -0.309 3.766 1.00 0.00 C ATOM 932 CZ TYR A 58 0.258 0.664 4.749 1.00 0.00 C ATOM 933 OH TYR A 58 -0.337 1.896 4.521 1.00 0.00 O ATOM 0 H TYR A 58 2.990 -5.295 6.303 1.00 0.00 H new ATOM 0 HA TYR A 58 0.917 -3.529 7.256 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.056 -2.968 6.008 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.303 -3.645 4.578 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.896 -1.003 7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 58 0.833 -2.301 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 58 0.855 1.170 6.732 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.220 -0.113 2.812 1.00 0.00 H new ATOM 0 HH TYR A 58 0.065 2.567 5.111 1.00 0.00 H new ATOM 943 N PRO A 59 -1.145 -4.398 6.123 1.00 0.00 N ATOM 944 CA PRO A 59 -2.366 -4.966 5.560 1.00 0.00 C ATOM 945 C PRO A 59 -2.733 -4.401 4.186 1.00 0.00 C ATOM 946 O PRO A 59 -3.238 -3.279 4.069 1.00 0.00 O ATOM 947 CB PRO A 59 -3.439 -4.611 6.595 1.00 0.00 C ATOM 948 CG PRO A 59 -2.935 -3.366 7.240 1.00 0.00 C ATOM 949 CD PRO A 59 -1.436 -3.486 7.255 1.00 0.00 C ATOM 0 HA PRO A 59 -2.254 -6.036 5.384 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.408 -4.450 6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.569 -5.411 7.323 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.250 -2.483 6.684 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.329 -3.263 8.251 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.955 -2.517 7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -1.076 -3.893 8.200 1.00 0.00 H new ATOM 957 N ILE A 60 -2.439 -5.158 3.158 1.00 0.00 N ATOM 958 CA ILE A 60 -2.801 -4.805 1.806 1.00 0.00 C ATOM 959 C ILE A 60 -3.369 -6.015 1.091 1.00 0.00 C ATOM 960 O ILE A 60 -4.561 -6.018 0.771 1.00 0.00 O ATOM 961 CB ILE A 60 -1.654 -4.141 0.971 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.380 -5.002 0.925 1.00 0.00 C ATOM 963 CG2 ILE A 60 -1.344 -2.750 1.501 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.700 -4.441 0.017 1.00 0.00 C ATOM 965 OXT ILE A 60 -2.650 -7.026 0.922 1.00 0.00 O ATOM 0 H ILE A 60 -1.938 -6.043 3.236 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.563 -4.030 1.891 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.015 -4.058 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.020 -5.099 1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -0.641 -6.005 0.588 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.545 -2.305 0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -2.236 -2.128 1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.028 -2.819 2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.568 -5.100 0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.318 -4.370 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.990 -3.450 0.366 1.00 0.00 H new