USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 413 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -165:sc= 0 (180deg=-0.322) USER MOD Set 2.1: A 34 CYS SG : rot 60:sc= -0.522! USER MOD Set 2.2: A 37 CYS SG : rot -43:sc= -0.0307 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -2.99 K(o=-5,f=-8.7!) USER MOD Set 2.4: A 59 CYS SG : rot 173:sc= -1.49 USER MOD Set 3.1: A 8 CYS SG : rot 146:sc= -0.0143 USER MOD Set 3.2: A 11 CYS SG : rot -65:sc= -0.91 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -0.351 K(o=-2.8,f=-4.3) USER MOD Set 3.4: A 31 CYS SG : rot -175:sc= -1.48 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00259) USER MOD Single : A 26 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.13) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.23) USER MOD Single : A 47 MET CE :methyl -178:sc= 0 (180deg=-0.00472) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0772 X(o=-0.077,f=-0.54) USER MOD Single : A 52 SER OG : rot -50:sc= 0.238 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.788 13.500 3.603 1.00 0.00 N ATOM 60 CA GLY A 7 7.792 12.453 3.646 1.00 0.00 C ATOM 61 C GLY A 7 7.182 11.067 3.716 1.00 0.00 C ATOM 62 O GLY A 7 6.171 10.859 4.388 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.424 12.524 2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.436 12.607 4.512 1.00 0.00 H new ATOM 66 N CYS A 8 7.797 10.116 3.020 1.00 0.00 N ATOM 67 CA CYS A 8 7.308 8.743 3.004 1.00 0.00 C ATOM 68 C CYS A 8 6.697 8.367 4.351 1.00 0.00 C ATOM 69 O CYS A 8 7.245 8.690 5.405 1.00 0.00 O ATOM 70 CB CYS A 8 8.445 7.779 2.661 1.00 0.00 C ATOM 71 SG CYS A 8 7.884 6.151 2.064 1.00 0.00 S ATOM 0 H CYS A 8 8.635 10.272 2.460 1.00 0.00 H new ATOM 0 HA CYS A 8 6.534 8.668 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.077 8.236 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.065 7.636 3.546 1.00 0.00 H new ATOM 0 HG CYS A 8 8.716 5.706 1.170 1.00 0.00 H new ATOM 76 N ASP A 9 5.559 7.683 4.308 1.00 0.00 N ATOM 77 CA ASP A 9 4.874 7.261 5.524 1.00 0.00 C ATOM 78 C ASP A 9 5.070 5.768 5.769 1.00 0.00 C ATOM 79 O ASP A 9 4.199 5.101 6.327 1.00 0.00 O ATOM 80 CB ASP A 9 3.381 7.583 5.432 1.00 0.00 C ATOM 81 CG ASP A 9 3.007 8.825 6.217 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.327 9.939 5.752 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.396 8.683 7.297 1.00 0.00 O ATOM 0 H ASP A 9 5.091 7.409 3.444 1.00 0.00 H new ATOM 0 HA ASP A 9 5.305 7.808 6.362 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.106 7.721 4.386 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.806 6.735 5.804 1.00 0.00 H new ATOM 88 N SER A 10 6.219 5.251 5.347 1.00 0.00 N ATOM 89 CA SER A 10 6.528 3.836 5.516 1.00 0.00 C ATOM 90 C SER A 10 7.957 3.648 6.016 1.00 0.00 C ATOM 91 O SER A 10 8.211 2.857 6.925 1.00 0.00 O ATOM 92 CB SER A 10 6.335 3.089 4.195 1.00 0.00 C ATOM 93 OG SER A 10 6.177 1.698 4.414 1.00 0.00 O ATOM 0 H SER A 10 6.951 5.791 4.886 1.00 0.00 H new ATOM 0 HA SER A 10 5.845 3.426 6.260 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.460 3.480 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.194 3.263 3.546 1.00 0.00 H new ATOM 0 HG SER A 10 6.054 1.243 3.555 1.00 0.00 H new ATOM 99 N CYS A 11 8.889 4.381 5.415 1.00 0.00 N ATOM 100 CA CYS A 11 10.293 4.296 5.797 1.00 0.00 C ATOM 101 C CYS A 11 10.734 5.560 6.530 1.00 0.00 C ATOM 102 O CYS A 11 11.888 5.680 6.940 1.00 0.00 O ATOM 103 CB CYS A 11 11.167 4.080 4.560 1.00 0.00 C ATOM 104 SG CYS A 11 11.170 5.481 3.397 1.00 0.00 S ATOM 0 H CYS A 11 8.696 5.041 4.661 1.00 0.00 H new ATOM 0 HA CYS A 11 10.410 3.447 6.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.190 3.886 4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.823 3.188 4.037 1.00 0.00 H new ATOM 0 HG CYS A 11 9.978 5.635 2.901 1.00 0.00 H new ATOM 109 N GLU A 12 9.807 6.498 6.692 1.00 0.00 N ATOM 110 CA GLU A 12 10.101 7.752 7.375 1.00 0.00 C ATOM 111 C GLU A 12 11.266 8.476 6.706 1.00 0.00 C ATOM 112 O GLU A 12 12.199 8.923 7.373 1.00 0.00 O ATOM 113 CB GLU A 12 10.425 7.492 8.848 1.00 0.00 C ATOM 114 CG GLU A 12 9.203 7.184 9.695 1.00 0.00 C ATOM 115 CD GLU A 12 9.550 6.926 11.149 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.520 7.536 11.645 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.852 6.113 11.790 1.00 0.00 O ATOM 0 H GLU A 12 8.846 6.414 6.360 1.00 0.00 H new ATOM 0 HA GLU A 12 9.217 8.387 7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.123 6.658 8.916 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.931 8.365 9.260 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.504 8.018 9.635 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.693 6.311 9.287 1.00 0.00 H new ATOM 124 N LYS A 13 11.204 8.588 5.384 1.00 0.00 N ATOM 125 CA LYS A 13 12.251 9.258 4.622 1.00 0.00 C ATOM 126 C LYS A 13 11.651 10.171 3.558 1.00 0.00 C ATOM 127 O LYS A 13 10.621 9.854 2.963 1.00 0.00 O ATOM 128 CB LYS A 13 13.171 8.227 3.965 1.00 0.00 C ATOM 129 CG LYS A 13 13.810 7.265 4.952 1.00 0.00 C ATOM 130 CD LYS A 13 15.287 7.065 4.659 1.00 0.00 C ATOM 131 CE LYS A 13 16.155 7.547 5.812 1.00 0.00 C ATOM 132 NZ LYS A 13 17.576 7.718 5.403 1.00 0.00 N ATOM 0 H LYS A 13 10.439 8.223 4.817 1.00 0.00 H new ATOM 0 HA LYS A 13 12.834 9.868 5.312 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.599 7.657 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.957 8.749 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.688 7.648 5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.296 6.304 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.482 6.009 4.472 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.555 7.604 3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.768 8.495 6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.097 6.833 6.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 18.134 8.047 6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.953 6.808 5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.635 8.418 4.637 1.00 0.00 H new ATOM 146 N TYR A 14 12.302 11.305 3.322 1.00 0.00 N ATOM 147 CA TYR A 14 11.832 12.264 2.330 1.00 0.00 C ATOM 148 C TYR A 14 11.814 11.642 0.937 1.00 0.00 C ATOM 149 O TYR A 14 12.590 10.734 0.640 1.00 0.00 O ATOM 150 CB TYR A 14 12.721 13.509 2.333 1.00 0.00 C ATOM 151 CG TYR A 14 12.050 14.733 1.751 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.917 15.277 2.345 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.547 15.345 0.607 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.301 16.394 1.817 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.938 16.464 0.073 1.00 0.00 C ATOM 156 CZ TYR A 14 10.815 16.984 0.681 1.00 0.00 C ATOM 157 OH TYR A 14 10.204 18.098 0.151 1.00 0.00 O ATOM 0 H TYR A 14 13.157 11.582 3.805 1.00 0.00 H new ATOM 0 HA TYR A 14 10.814 12.551 2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.027 13.725 3.357 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.629 13.299 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.512 14.818 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.425 14.939 0.127 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.421 16.804 2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.339 16.929 -0.816 1.00 0.00 H new ATOM 0 HH TYR A 14 10.692 18.390 -0.647 1.00 0.00 H new ATOM 167 N ILE A 15 10.922 12.138 0.086 1.00 0.00 N ATOM 168 CA ILE A 15 10.802 11.634 -1.276 1.00 0.00 C ATOM 169 C ILE A 15 11.189 12.701 -2.294 1.00 0.00 C ATOM 170 O ILE A 15 10.450 13.661 -2.516 1.00 0.00 O ATOM 171 CB ILE A 15 9.370 11.151 -1.574 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.885 10.211 -0.468 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.315 10.459 -2.927 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.384 10.224 -0.280 1.00 0.00 C ATOM 0 H ILE A 15 10.271 12.889 0.316 1.00 0.00 H new ATOM 0 HA ILE A 15 11.486 10.790 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 15 8.709 12.017 -1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.205 9.195 -0.699 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.363 10.490 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.297 10.123 -3.123 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.623 11.157 -3.705 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.986 9.600 -2.924 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.111 9.535 0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.059 11.231 -0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.899 9.916 -1.206 1.00 0.00 H new ATOM 186 N THR A 16 12.353 12.527 -2.912 1.00 0.00 N ATOM 187 CA THR A 16 12.839 13.475 -3.907 1.00 0.00 C ATOM 188 C THR A 16 12.055 13.355 -5.209 1.00 0.00 C ATOM 189 O THR A 16 11.760 14.355 -5.862 1.00 0.00 O ATOM 190 CB THR A 16 14.336 13.262 -4.201 1.00 0.00 C ATOM 191 OG1 THR A 16 14.547 11.957 -4.751 1.00 0.00 O ATOM 192 CG2 THR A 16 15.164 13.425 -2.935 1.00 0.00 C ATOM 0 H THR A 16 12.977 11.738 -2.741 1.00 0.00 H new ATOM 0 HA THR A 16 12.696 14.472 -3.490 1.00 0.00 H new ATOM 0 HB THR A 16 14.653 14.015 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.501 11.831 -4.937 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.218 13.270 -3.167 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.024 14.430 -2.536 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.844 12.692 -2.194 1.00 0.00 H new ATOM 200 N GLY A 17 11.720 12.123 -5.581 1.00 0.00 N ATOM 201 CA GLY A 17 10.972 11.895 -6.804 1.00 0.00 C ATOM 202 C GLY A 17 9.478 12.058 -6.609 1.00 0.00 C ATOM 203 O GLY A 17 9.033 12.948 -5.884 1.00 0.00 O ATOM 0 H GLY A 17 11.953 11.279 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.313 12.591 -7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.180 10.890 -7.171 1.00 0.00 H new ATOM 207 N ARG A 18 8.701 11.199 -7.259 1.00 0.00 N ATOM 208 CA ARG A 18 7.247 11.253 -7.156 1.00 0.00 C ATOM 209 C ARG A 18 6.750 10.370 -6.016 1.00 0.00 C ATOM 210 O ARG A 18 7.218 9.246 -5.837 1.00 0.00 O ATOM 211 CB ARG A 18 6.604 10.815 -8.473 1.00 0.00 C ATOM 212 CG ARG A 18 6.902 9.372 -8.846 1.00 0.00 C ATOM 213 CD ARG A 18 6.942 9.183 -10.354 1.00 0.00 C ATOM 214 NE ARG A 18 8.299 8.948 -10.840 1.00 0.00 N ATOM 215 CZ ARG A 18 9.020 7.879 -10.520 1.00 0.00 C ATOM 216 NH1 ARG A 18 8.516 6.952 -9.717 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.248 7.736 -11.002 1.00 0.00 N ATOM 0 H ARG A 18 9.053 10.457 -7.863 1.00 0.00 H new ATOM 0 HA ARG A 18 6.961 12.284 -6.946 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.524 10.948 -8.402 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.953 11.468 -9.273 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.858 9.074 -8.415 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.142 8.720 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.307 8.342 -10.631 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.530 10.067 -10.841 1.00 0.00 H new ATOM 0 HE ARG A 18 8.716 9.643 -11.459 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.573 7.059 -9.344 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.071 6.132 -9.473 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.640 8.447 -11.619 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.800 6.915 -10.755 1.00 0.00 H new ATOM 231 N VAL A 19 5.797 10.887 -5.246 1.00 0.00 N ATOM 232 CA VAL A 19 5.235 10.145 -4.123 1.00 0.00 C ATOM 233 C VAL A 19 3.914 9.487 -4.505 1.00 0.00 C ATOM 234 O VAL A 19 3.106 10.067 -5.231 1.00 0.00 O ATOM 235 CB VAL A 19 5.007 11.060 -2.905 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.203 11.975 -2.692 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.730 11.869 -3.078 1.00 0.00 C ATOM 0 H VAL A 19 5.398 11.816 -5.379 1.00 0.00 H new ATOM 0 HA VAL A 19 5.958 9.374 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 19 4.897 10.435 -2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.023 12.614 -1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.095 11.373 -2.519 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.349 12.595 -3.577 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.585 12.510 -2.208 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.808 12.485 -3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.881 11.192 -3.176 1.00 0.00 H new ATOM 247 N LEU A 20 3.701 8.272 -4.012 1.00 0.00 N ATOM 248 CA LEU A 20 2.477 7.533 -4.301 1.00 0.00 C ATOM 249 C LEU A 20 1.349 7.962 -3.368 1.00 0.00 C ATOM 250 O LEU A 20 1.271 7.512 -2.226 1.00 0.00 O ATOM 251 CB LEU A 20 2.722 6.029 -4.166 1.00 0.00 C ATOM 252 CG LEU A 20 3.393 5.349 -5.359 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.158 4.114 -4.909 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.361 4.984 -6.416 1.00 0.00 C ATOM 0 H LEU A 20 4.360 7.778 -3.410 1.00 0.00 H new ATOM 0 HA LEU A 20 2.180 7.756 -5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.338 5.859 -3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.765 5.540 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 20 4.102 6.050 -5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.629 3.643 -5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.925 4.403 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.470 3.410 -4.442 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.857 4.501 -7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.627 4.302 -5.987 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.858 5.888 -6.761 1.00 0.00 H new ATOM 266 N GLU A 21 0.476 8.833 -3.865 1.00 0.00 N ATOM 267 CA GLU A 21 -0.649 9.321 -3.075 1.00 0.00 C ATOM 268 C GLU A 21 -1.834 8.365 -3.167 1.00 0.00 C ATOM 269 O GLU A 21 -2.552 8.344 -4.166 1.00 0.00 O ATOM 270 CB GLU A 21 -1.066 10.715 -3.548 1.00 0.00 C ATOM 271 CG GLU A 21 -1.179 11.731 -2.424 1.00 0.00 C ATOM 272 CD GLU A 21 -1.440 13.136 -2.931 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.491 13.768 -3.441 1.00 0.00 O ATOM 274 OE2 GLU A 21 -2.592 13.603 -2.820 1.00 0.00 O ATOM 0 H GLU A 21 0.526 9.215 -4.810 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.331 9.378 -2.034 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.341 11.073 -4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.026 10.644 -4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.985 11.436 -1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.259 11.725 -1.840 1.00 0.00 H new ATOM 281 N ALA A 22 -2.031 7.574 -2.117 1.00 0.00 N ATOM 282 CA ALA A 22 -3.130 6.616 -2.079 1.00 0.00 C ATOM 283 C ALA A 22 -4.106 6.945 -0.955 1.00 0.00 C ATOM 284 O ALA A 22 -3.903 6.551 0.193 1.00 0.00 O ATOM 285 CB ALA A 22 -2.591 5.202 -1.915 1.00 0.00 C ATOM 0 H ALA A 22 -1.445 7.577 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.669 6.681 -3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.422 4.497 -1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.938 4.962 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.027 5.133 -0.985 1.00 0.00 H new ATOM 291 N GLY A 23 -5.167 7.673 -1.292 1.00 0.00 N ATOM 292 CA GLY A 23 -6.158 8.043 -0.300 1.00 0.00 C ATOM 293 C GLY A 23 -5.824 9.349 0.394 1.00 0.00 C ATOM 294 O GLY A 23 -6.562 10.326 0.280 1.00 0.00 O ATOM 0 H GLY A 23 -5.357 8.013 -2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.133 8.129 -0.779 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.237 7.250 0.443 1.00 0.00 H new ATOM 298 N GLU A 24 -4.708 9.364 1.117 1.00 0.00 N ATOM 299 CA GLU A 24 -4.279 10.560 1.834 1.00 0.00 C ATOM 300 C GLU A 24 -2.931 10.333 2.512 1.00 0.00 C ATOM 301 O GLU A 24 -2.732 10.713 3.666 1.00 0.00 O ATOM 302 CB GLU A 24 -5.326 10.958 2.877 1.00 0.00 C ATOM 303 CG GLU A 24 -5.520 9.923 3.972 1.00 0.00 C ATOM 304 CD GLU A 24 -6.673 10.261 4.897 1.00 0.00 C ATOM 305 OE1 GLU A 24 -6.805 11.445 5.272 1.00 0.00 O ATOM 306 OE2 GLU A 24 -7.444 9.342 5.245 1.00 0.00 O ATOM 0 H GLU A 24 -4.085 8.563 1.222 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.171 11.368 1.110 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.032 11.904 3.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.279 11.127 2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.697 8.948 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.603 9.841 4.556 1.00 0.00 H new ATOM 313 N LYS A 25 -2.008 9.711 1.787 1.00 0.00 N ATOM 314 CA LYS A 25 -0.678 9.433 2.316 1.00 0.00 C ATOM 315 C LYS A 25 0.383 9.592 1.231 1.00 0.00 C ATOM 316 O LYS A 25 0.063 9.846 0.069 1.00 0.00 O ATOM 317 CB LYS A 25 -0.622 8.018 2.895 1.00 0.00 C ATOM 318 CG LYS A 25 -1.655 7.764 3.980 1.00 0.00 C ATOM 319 CD LYS A 25 -1.056 7.919 5.367 1.00 0.00 C ATOM 320 CE LYS A 25 -1.868 7.169 6.412 1.00 0.00 C ATOM 321 NZ LYS A 25 -3.232 7.744 6.573 1.00 0.00 N ATOM 0 H LYS A 25 -2.157 9.389 0.830 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.472 10.152 3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.769 7.299 2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.373 7.841 3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.486 8.459 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.062 6.759 3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.031 7.547 5.365 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.011 8.976 5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.948 6.120 6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.346 7.200 7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.741 7.227 7.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.157 8.747 6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.752 7.661 5.676 1.00 0.00 H new ATOM 335 N HIS A 26 1.645 9.439 1.617 1.00 0.00 N ATOM 336 CA HIS A 26 2.753 9.563 0.676 1.00 0.00 C ATOM 337 C HIS A 26 3.782 8.459 0.900 1.00 0.00 C ATOM 338 O HIS A 26 4.248 8.248 2.020 1.00 0.00 O ATOM 339 CB HIS A 26 3.418 10.932 0.817 1.00 0.00 C ATOM 340 CG HIS A 26 2.444 12.057 0.988 1.00 0.00 C ATOM 341 ND1 HIS A 26 2.065 12.543 2.222 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.772 12.793 0.073 1.00 0.00 C ATOM 343 CE1 HIS A 26 1.200 13.528 2.058 1.00 0.00 C ATOM 344 NE2 HIS A 26 1.005 13.700 0.763 1.00 0.00 N ATOM 0 H HIS A 26 1.926 9.229 2.575 1.00 0.00 H new ATOM 0 HA HIS A 26 2.353 9.464 -0.333 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.092 10.913 1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.029 11.122 -0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.828 12.687 -1.000 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.732 14.096 2.848 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.386 14.393 0.344 1.00 0.00 H new ATOM 352 N TYR A 27 4.131 7.757 -0.173 1.00 0.00 N ATOM 353 CA TYR A 27 5.103 6.673 -0.093 1.00 0.00 C ATOM 354 C TYR A 27 6.038 6.689 -1.298 1.00 0.00 C ATOM 355 O TYR A 27 5.733 7.292 -2.328 1.00 0.00 O ATOM 356 CB TYR A 27 4.386 5.324 -0.008 1.00 0.00 C ATOM 357 CG TYR A 27 3.338 5.262 1.079 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.696 5.323 2.421 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.990 5.142 0.766 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.741 5.267 3.418 1.00 0.00 C ATOM 361 CE2 TYR A 27 1.028 5.086 1.756 1.00 0.00 C ATOM 362 CZ TYR A 27 1.409 5.149 3.081 1.00 0.00 C ATOM 363 OH TYR A 27 0.454 5.092 4.070 1.00 0.00 O ATOM 0 H TYR A 27 3.756 7.919 -1.107 1.00 0.00 H new ATOM 0 HA TYR A 27 5.699 6.819 0.808 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.915 5.112 -0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.124 4.540 0.165 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.738 5.416 2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.689 5.092 -0.270 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.036 5.315 4.456 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.016 4.993 1.495 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.434 5.010 3.663 1.00 0.00 H new ATOM 373 N HIS A 28 7.180 6.022 -1.162 1.00 0.00 N ATOM 374 CA HIS A 28 8.161 5.958 -2.240 1.00 0.00 C ATOM 375 C HIS A 28 7.640 5.114 -3.399 1.00 0.00 C ATOM 376 O HIS A 28 6.714 4.317 -3.252 1.00 0.00 O ATOM 377 CB HIS A 28 9.479 5.380 -1.724 1.00 0.00 C ATOM 378 CG HIS A 28 10.397 6.409 -1.140 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.681 6.487 0.207 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.098 7.406 -1.729 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.516 7.488 0.422 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.785 8.062 -0.737 1.00 0.00 N ATOM 0 H HIS A 28 7.449 5.519 -0.317 1.00 0.00 H new ATOM 0 HA HIS A 28 8.334 6.972 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.264 4.626 -0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.989 4.873 -2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.114 7.642 -2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.911 7.786 1.382 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.403 8.862 -0.873 1.00 0.00 H new ATOM 390 N PRO A 29 8.249 5.292 -4.581 1.00 0.00 N ATOM 391 CA PRO A 29 7.863 4.556 -5.789 1.00 0.00 C ATOM 392 C PRO A 29 8.233 3.079 -5.710 1.00 0.00 C ATOM 393 O PRO A 29 8.091 2.341 -6.685 1.00 0.00 O ATOM 394 CB PRO A 29 8.661 5.249 -6.896 1.00 0.00 C ATOM 395 CG PRO A 29 9.839 5.840 -6.202 1.00 0.00 C ATOM 396 CD PRO A 29 9.360 6.226 -4.830 1.00 0.00 C ATOM 0 HA PRO A 29 6.785 4.571 -5.949 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.969 4.540 -7.665 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.067 6.017 -7.391 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.657 5.122 -6.142 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.215 6.708 -6.743 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.148 6.120 -4.085 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.028 7.264 -4.798 1.00 0.00 H new ATOM 404 N SER A 30 8.708 2.654 -4.544 1.00 0.00 N ATOM 405 CA SER A 30 9.102 1.265 -4.340 1.00 0.00 C ATOM 406 C SER A 30 8.583 0.744 -3.003 1.00 0.00 C ATOM 407 O SER A 30 8.231 -0.429 -2.874 1.00 0.00 O ATOM 408 CB SER A 30 10.625 1.131 -4.395 1.00 0.00 C ATOM 409 OG SER A 30 11.017 -0.231 -4.412 1.00 0.00 O ATOM 0 H SER A 30 8.829 3.251 -3.726 1.00 0.00 H new ATOM 0 HA SER A 30 8.663 0.668 -5.139 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.005 1.633 -5.284 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.068 1.630 -3.533 1.00 0.00 H new ATOM 0 HG SER A 30 11.995 -0.290 -4.449 1.00 0.00 H new ATOM 415 N CYS A 31 8.538 1.625 -2.009 1.00 0.00 N ATOM 416 CA CYS A 31 8.062 1.257 -0.681 1.00 0.00 C ATOM 417 C CYS A 31 6.643 0.701 -0.746 1.00 0.00 C ATOM 418 O CYS A 31 6.347 -0.342 -0.164 1.00 0.00 O ATOM 419 CB CYS A 31 8.105 2.468 0.253 1.00 0.00 C ATOM 420 SG CYS A 31 9.773 2.886 0.853 1.00 0.00 S ATOM 0 H CYS A 31 8.826 2.599 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 31 8.719 0.481 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.692 3.331 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.460 2.275 1.110 1.00 0.00 H new ATOM 0 HG CYS A 31 9.693 3.853 1.719 1.00 0.00 H new ATOM 425 N ALA A 32 5.769 1.404 -1.459 1.00 0.00 N ATOM 426 CA ALA A 32 4.382 0.980 -1.602 1.00 0.00 C ATOM 427 C ALA A 32 4.210 0.065 -2.810 1.00 0.00 C ATOM 428 O ALA A 32 4.330 0.502 -3.955 1.00 0.00 O ATOM 429 CB ALA A 32 3.470 2.192 -1.721 1.00 0.00 C ATOM 0 H ALA A 32 5.997 2.270 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 32 4.105 0.417 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.437 1.861 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.564 2.807 -0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.755 2.777 -2.595 1.00 0.00 H new ATOM 435 N LEU A 33 3.929 -1.206 -2.547 1.00 0.00 N ATOM 436 CA LEU A 33 3.741 -2.184 -3.613 1.00 0.00 C ATOM 437 C LEU A 33 2.490 -3.023 -3.368 1.00 0.00 C ATOM 438 O LEU A 33 2.211 -3.425 -2.239 1.00 0.00 O ATOM 439 CB LEU A 33 4.966 -3.094 -3.719 1.00 0.00 C ATOM 440 CG LEU A 33 6.325 -2.394 -3.708 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.450 -3.412 -3.600 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.495 -1.539 -4.955 1.00 0.00 C ATOM 0 H LEU A 33 3.826 -1.584 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 33 3.616 -1.643 -4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.939 -3.804 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.885 -3.673 -4.639 1.00 0.00 H new ATOM 0 HG LEU A 33 6.368 -1.742 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.409 -2.895 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.338 -3.981 -2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.409 -4.091 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.468 -1.048 -4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.430 -2.171 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.709 -0.785 -4.989 1.00 0.00 H new ATOM 454 N CYS A 34 1.742 -3.284 -4.435 1.00 0.00 N ATOM 455 CA CYS A 34 0.522 -4.076 -4.338 1.00 0.00 C ATOM 456 C CYS A 34 0.749 -5.324 -3.489 1.00 0.00 C ATOM 457 O CYS A 34 1.570 -6.177 -3.827 1.00 0.00 O ATOM 458 CB CYS A 34 0.036 -4.477 -5.732 1.00 0.00 C ATOM 459 SG CYS A 34 -1.349 -5.660 -5.726 1.00 0.00 S ATOM 0 H CYS A 34 1.960 -2.958 -5.377 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.241 -3.464 -3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.269 -3.580 -6.271 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.869 -4.912 -6.284 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.363 -5.138 -5.102 1.00 0.00 H new ATOM 464 N VAL A 35 0.016 -5.423 -2.384 1.00 0.00 N ATOM 465 CA VAL A 35 0.136 -6.566 -1.487 1.00 0.00 C ATOM 466 C VAL A 35 -0.166 -7.871 -2.216 1.00 0.00 C ATOM 467 O VAL A 35 0.336 -8.932 -1.844 1.00 0.00 O ATOM 468 CB VAL A 35 -0.811 -6.435 -0.280 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.519 -5.157 0.491 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.262 -6.472 -0.736 1.00 0.00 C ATOM 0 H VAL A 35 -0.667 -4.725 -2.089 1.00 0.00 H new ATOM 0 HA VAL A 35 1.166 -6.581 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.641 -7.280 0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.198 -5.081 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.510 -5.175 0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.660 -4.297 -0.164 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.918 -6.378 0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.448 -5.647 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.461 -7.417 -1.241 1.00 0.00 H new ATOM 480 N ARG A 36 -0.988 -7.785 -3.257 1.00 0.00 N ATOM 481 CA ARG A 36 -1.357 -8.959 -4.038 1.00 0.00 C ATOM 482 C ARG A 36 -0.179 -9.448 -4.874 1.00 0.00 C ATOM 483 O ARG A 36 0.424 -10.479 -4.574 1.00 0.00 O ATOM 484 CB ARG A 36 -2.544 -8.639 -4.949 1.00 0.00 C ATOM 485 CG ARG A 36 -3.246 -9.873 -5.491 1.00 0.00 C ATOM 486 CD ARG A 36 -4.687 -9.950 -5.012 1.00 0.00 C ATOM 487 NE ARG A 36 -5.270 -11.270 -5.239 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.599 -11.732 -6.440 1.00 0.00 C ATOM 489 NH1 ARG A 36 -5.403 -10.984 -7.517 1.00 0.00 N ATOM 490 NH2 ARG A 36 -6.124 -12.944 -6.565 1.00 0.00 N ATOM 0 H ARG A 36 -1.411 -6.914 -3.579 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.642 -9.750 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.264 -8.036 -4.395 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.196 -8.033 -5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.224 -9.856 -6.581 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.708 -10.767 -5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.729 -9.713 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.282 -9.197 -5.530 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.433 -11.870 -4.431 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.999 -10.052 -7.424 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.656 -11.340 -8.439 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.275 -13.522 -5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.376 -13.298 -7.488 1.00 0.00 H new ATOM 504 N CYS A 37 0.145 -8.702 -5.925 1.00 0.00 N ATOM 505 CA CYS A 37 1.250 -9.059 -6.806 1.00 0.00 C ATOM 506 C CYS A 37 2.540 -8.371 -6.367 1.00 0.00 C ATOM 507 O CYS A 37 3.588 -9.005 -6.257 1.00 0.00 O ATOM 508 CB CYS A 37 0.922 -8.678 -8.251 1.00 0.00 C ATOM 509 SG CYS A 37 0.669 -6.893 -8.510 1.00 0.00 S ATOM 0 H CYS A 37 -0.343 -7.846 -6.187 1.00 0.00 H new ATOM 0 HA CYS A 37 1.395 -10.138 -6.746 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.731 -9.017 -8.898 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.023 -9.210 -8.561 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.049 -6.411 -7.539 1.00 0.00 H new ATOM 514 N GLY A 38 2.454 -7.068 -6.118 1.00 0.00 N ATOM 515 CA GLY A 38 3.620 -6.315 -5.695 1.00 0.00 C ATOM 516 C GLY A 38 4.306 -5.612 -6.848 1.00 0.00 C ATOM 517 O GLY A 38 5.534 -5.531 -6.892 1.00 0.00 O ATOM 0 H GLY A 38 1.598 -6.520 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.322 -5.578 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.328 -6.988 -5.211 1.00 0.00 H new ATOM 521 N GLN A 39 3.514 -5.103 -7.786 1.00 0.00 N ATOM 522 CA GLN A 39 4.054 -4.406 -8.947 1.00 0.00 C ATOM 523 C GLN A 39 3.961 -2.895 -8.766 1.00 0.00 C ATOM 524 O GLN A 39 2.888 -2.357 -8.494 1.00 0.00 O ATOM 525 CB GLN A 39 3.307 -4.826 -10.214 1.00 0.00 C ATOM 526 CG GLN A 39 3.548 -6.274 -10.610 1.00 0.00 C ATOM 527 CD GLN A 39 5.019 -6.591 -10.796 1.00 0.00 C ATOM 528 OE1 GLN A 39 5.536 -7.552 -10.224 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.702 -5.784 -11.599 1.00 0.00 N ATOM 0 H GLN A 39 2.496 -5.160 -7.765 1.00 0.00 H new ATOM 0 HA GLN A 39 5.105 -4.678 -9.046 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.238 -4.672 -10.064 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.610 -4.178 -11.036 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.133 -6.930 -9.845 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.014 -6.487 -11.536 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.233 -5.000 -12.052 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.695 -5.948 -11.763 1.00 0.00 H new ATOM 538 N MET A 40 5.093 -2.215 -8.918 1.00 0.00 N ATOM 539 CA MET A 40 5.139 -0.765 -8.772 1.00 0.00 C ATOM 540 C MET A 40 4.023 -0.102 -9.573 1.00 0.00 C ATOM 541 O MET A 40 3.359 -0.749 -10.384 1.00 0.00 O ATOM 542 CB MET A 40 6.497 -0.227 -9.226 1.00 0.00 C ATOM 543 CG MET A 40 7.608 -0.445 -8.212 1.00 0.00 C ATOM 544 SD MET A 40 8.586 -1.920 -8.559 1.00 0.00 S ATOM 545 CE MET A 40 9.528 -2.066 -7.042 1.00 0.00 C ATOM 0 H MET A 40 5.990 -2.645 -9.142 1.00 0.00 H new ATOM 0 HA MET A 40 4.997 -0.527 -7.718 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.774 -0.708 -10.164 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.406 0.840 -9.429 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.263 0.426 -8.203 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.174 -0.528 -7.216 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.359 -2.755 -7.195 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.915 -1.087 -6.759 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.884 -2.445 -6.249 1.00 0.00 H new ATOM 555 N PHE A 41 3.821 1.191 -9.341 1.00 0.00 N ATOM 556 CA PHE A 41 2.784 1.940 -10.040 1.00 0.00 C ATOM 557 C PHE A 41 3.370 3.174 -10.720 1.00 0.00 C ATOM 558 O PHE A 41 4.584 3.375 -10.727 1.00 0.00 O ATOM 559 CB PHE A 41 1.681 2.357 -9.066 1.00 0.00 C ATOM 560 CG PHE A 41 1.270 1.263 -8.122 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.079 0.912 -7.054 1.00 0.00 C ATOM 562 CD2 PHE A 41 0.075 0.586 -8.303 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.704 -0.094 -6.183 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.305 -0.421 -7.436 1.00 0.00 C ATOM 565 CZ PHE A 41 0.511 -0.762 -6.375 1.00 0.00 C ATOM 0 H PHE A 41 4.362 1.742 -8.674 1.00 0.00 H new ATOM 0 HA PHE A 41 2.357 1.292 -10.806 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.023 3.215 -8.488 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.809 2.682 -9.634 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.014 1.430 -6.900 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.567 0.848 -9.131 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.343 -0.357 -5.353 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.239 -0.941 -7.588 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.216 -1.549 -5.697 1.00 0.00 H new ATOM 575 N ALA A 42 2.497 3.998 -11.292 1.00 0.00 N ATOM 576 CA ALA A 42 2.927 5.212 -11.974 1.00 0.00 C ATOM 577 C ALA A 42 2.848 6.420 -11.045 1.00 0.00 C ATOM 578 O ALA A 42 2.743 6.272 -9.828 1.00 0.00 O ATOM 579 CB ALA A 42 2.084 5.446 -13.218 1.00 0.00 C ATOM 0 H ALA A 42 1.488 3.846 -11.296 1.00 0.00 H new ATOM 0 HA ALA A 42 3.967 5.082 -12.273 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.417 6.356 -13.717 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.193 4.600 -13.896 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.037 5.550 -12.934 1.00 0.00 H new ATOM 585 N GLU A 43 2.901 7.613 -11.628 1.00 0.00 N ATOM 586 CA GLU A 43 2.837 8.846 -10.852 1.00 0.00 C ATOM 587 C GLU A 43 1.426 9.427 -10.869 1.00 0.00 C ATOM 588 O GLU A 43 1.244 10.641 -10.953 1.00 0.00 O ATOM 589 CB GLU A 43 3.830 9.872 -11.400 1.00 0.00 C ATOM 590 CG GLU A 43 3.423 10.457 -12.742 1.00 0.00 C ATOM 591 CD GLU A 43 3.837 11.907 -12.897 1.00 0.00 C ATOM 592 OE1 GLU A 43 5.046 12.196 -12.779 1.00 0.00 O ATOM 593 OE2 GLU A 43 2.951 12.754 -13.136 1.00 0.00 O ATOM 0 H GLU A 43 2.988 7.752 -12.635 1.00 0.00 H new ATOM 0 HA GLU A 43 3.102 8.610 -9.821 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.938 10.682 -10.678 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.808 9.401 -11.500 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.872 9.868 -13.542 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.342 10.378 -12.856 1.00 0.00 H new ATOM 600 N GLY A 44 0.430 8.550 -10.789 1.00 0.00 N ATOM 601 CA GLY A 44 -0.952 8.995 -10.797 1.00 0.00 C ATOM 602 C GLY A 44 -1.912 7.893 -11.198 1.00 0.00 C ATOM 603 O GLY A 44 -2.800 8.105 -12.023 1.00 0.00 O ATOM 0 H GLY A 44 0.555 7.540 -10.719 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.218 9.362 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.057 9.833 -11.486 1.00 0.00 H new ATOM 607 N GLU A 45 -1.734 6.712 -10.612 1.00 0.00 N ATOM 608 CA GLU A 45 -2.592 5.573 -10.915 1.00 0.00 C ATOM 609 C GLU A 45 -3.745 5.480 -9.921 1.00 0.00 C ATOM 610 O GLU A 45 -3.616 5.884 -8.766 1.00 0.00 O ATOM 611 CB GLU A 45 -1.780 4.276 -10.894 1.00 0.00 C ATOM 612 CG GLU A 45 -0.917 4.077 -12.129 1.00 0.00 C ATOM 613 CD GLU A 45 -1.715 4.148 -13.416 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.273 3.108 -13.825 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.781 5.242 -14.015 1.00 0.00 O ATOM 0 H GLU A 45 -1.004 6.520 -9.926 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.007 5.718 -11.912 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.142 4.271 -10.011 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.463 3.432 -10.798 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.136 4.837 -12.148 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.419 3.109 -12.068 1.00 0.00 H new ATOM 622 N GLU A 46 -4.873 4.946 -10.380 1.00 0.00 N ATOM 623 CA GLU A 46 -6.050 4.802 -9.531 1.00 0.00 C ATOM 624 C GLU A 46 -6.188 3.367 -9.031 1.00 0.00 C ATOM 625 O GLU A 46 -6.388 2.442 -9.817 1.00 0.00 O ATOM 626 CB GLU A 46 -7.311 5.211 -10.296 1.00 0.00 C ATOM 627 CG GLU A 46 -7.396 6.701 -10.578 1.00 0.00 C ATOM 628 CD GLU A 46 -7.013 7.048 -12.004 1.00 0.00 C ATOM 629 OE1 GLU A 46 -6.109 6.384 -12.553 1.00 0.00 O ATOM 630 OE2 GLU A 46 -7.617 7.983 -12.570 1.00 0.00 O ATOM 0 H GLU A 46 -4.996 4.606 -11.334 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.927 5.458 -8.669 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.344 4.669 -11.241 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.187 4.908 -9.723 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.412 7.046 -10.384 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.741 7.235 -9.890 1.00 0.00 H new ATOM 637 N MET A 47 -6.078 3.191 -7.718 1.00 0.00 N ATOM 638 CA MET A 47 -6.191 1.869 -7.113 1.00 0.00 C ATOM 639 C MET A 47 -7.052 1.919 -5.855 1.00 0.00 C ATOM 640 O MET A 47 -7.080 2.928 -5.150 1.00 0.00 O ATOM 641 CB MET A 47 -4.804 1.320 -6.773 1.00 0.00 C ATOM 642 CG MET A 47 -3.892 2.340 -6.111 1.00 0.00 C ATOM 643 SD MET A 47 -2.144 1.992 -6.388 1.00 0.00 S ATOM 644 CE MET A 47 -1.591 3.555 -7.066 1.00 0.00 C ATOM 0 H MET A 47 -5.911 3.947 -7.053 1.00 0.00 H new ATOM 0 HA MET A 47 -6.670 1.207 -7.834 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.915 0.461 -6.112 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.331 0.960 -7.687 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.126 3.333 -6.494 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.090 2.357 -5.039 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.534 3.487 -7.323 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.168 3.788 -7.961 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.735 4.343 -6.327 1.00 0.00 H new ATOM 654 N TYR A 48 -7.754 0.825 -5.580 1.00 0.00 N ATOM 655 CA TYR A 48 -8.619 0.746 -4.409 1.00 0.00 C ATOM 656 C TYR A 48 -7.795 0.595 -3.133 1.00 0.00 C ATOM 657 O TYR A 48 -6.716 0.000 -3.143 1.00 0.00 O ATOM 658 CB TYR A 48 -9.590 -0.428 -4.544 1.00 0.00 C ATOM 659 CG TYR A 48 -10.372 -0.420 -5.838 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.501 0.377 -5.986 1.00 0.00 C ATOM 661 CD2 TYR A 48 -9.982 -1.209 -6.913 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.219 0.387 -7.166 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.694 -1.205 -8.097 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.811 -0.406 -8.219 1.00 0.00 C ATOM 665 OH TYR A 48 -12.523 -0.398 -9.396 1.00 0.00 O ATOM 0 H TYR A 48 -7.741 -0.019 -6.152 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.188 1.674 -4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.031 -1.361 -4.473 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.288 -0.410 -3.707 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.823 0.999 -5.164 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.107 -1.836 -6.822 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.094 1.012 -7.264 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.377 -1.825 -8.923 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.103 -1.010 -10.036 1.00 0.00 H new ATOM 675 N LEU A 49 -8.312 1.137 -2.036 1.00 0.00 N ATOM 676 CA LEU A 49 -7.626 1.062 -0.750 1.00 0.00 C ATOM 677 C LEU A 49 -8.542 0.482 0.323 1.00 0.00 C ATOM 678 O LEU A 49 -9.739 0.767 0.350 1.00 0.00 O ATOM 679 CB LEU A 49 -7.142 2.450 -0.327 1.00 0.00 C ATOM 680 CG LEU A 49 -5.672 2.764 -0.611 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.507 3.325 -2.015 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.126 3.738 0.423 1.00 0.00 C ATOM 0 H LEU A 49 -9.203 1.633 -2.011 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.766 0.402 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.756 3.196 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.317 2.563 0.743 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.103 1.837 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.455 3.542 -2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.859 2.594 -2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -6.089 4.242 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.079 3.950 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.699 4.665 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.208 3.298 1.417 1.00 0.00 H new ATOM 694 N GLN A 50 -7.971 -0.331 1.205 1.00 0.00 N ATOM 695 CA GLN A 50 -8.736 -0.949 2.281 1.00 0.00 C ATOM 696 C GLN A 50 -7.933 -0.973 3.577 1.00 0.00 C ATOM 697 O GLN A 50 -6.941 -1.692 3.692 1.00 0.00 O ATOM 698 CB GLN A 50 -9.143 -2.372 1.893 1.00 0.00 C ATOM 699 CG GLN A 50 -10.647 -2.578 1.826 1.00 0.00 C ATOM 700 CD GLN A 50 -11.106 -3.088 0.474 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.419 -3.882 -0.169 1.00 0.00 O ATOM 702 NE2 GLN A 50 -12.275 -2.634 0.035 1.00 0.00 N ATOM 0 H GLN A 50 -6.981 -0.577 1.196 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.634 -0.353 2.443 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.708 -2.614 0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.721 -3.071 2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.948 -3.286 2.598 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.149 -1.636 2.044 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -12.812 -1.977 0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.636 -2.943 -0.868 1.00 0.00 H new ATOM 711 N GLY A 51 -8.367 -0.180 4.552 1.00 0.00 N ATOM 712 CA GLY A 51 -7.676 -0.124 5.827 1.00 0.00 C ATOM 713 C GLY A 51 -6.381 0.659 5.751 1.00 0.00 C ATOM 714 O GLY A 51 -6.269 1.743 6.324 1.00 0.00 O ATOM 0 H GLY A 51 -9.185 0.425 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.329 0.332 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.464 -1.138 6.167 1.00 0.00 H new ATOM 718 N SER A 52 -5.399 0.110 5.043 1.00 0.00 N ATOM 719 CA SER A 52 -4.103 0.762 4.899 1.00 0.00 C ATOM 720 C SER A 52 -3.213 -0.007 3.927 1.00 0.00 C ATOM 721 O SER A 52 -1.990 -0.020 4.065 1.00 0.00 O ATOM 722 CB SER A 52 -3.412 0.877 6.259 1.00 0.00 C ATOM 723 OG SER A 52 -2.337 1.799 6.209 1.00 0.00 O ATOM 0 H SER A 52 -5.477 -0.785 4.560 1.00 0.00 H new ATOM 0 HA SER A 52 -4.270 1.762 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.134 1.196 7.011 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.042 -0.101 6.566 1.00 0.00 H new ATOM 0 HG SER A 52 -1.759 1.587 5.446 1.00 0.00 H new ATOM 729 N SER A 53 -3.837 -0.647 2.943 1.00 0.00 N ATOM 730 CA SER A 53 -3.104 -1.422 1.949 1.00 0.00 C ATOM 731 C SER A 53 -3.502 -1.008 0.536 1.00 0.00 C ATOM 732 O SER A 53 -4.648 -0.635 0.286 1.00 0.00 O ATOM 733 CB SER A 53 -3.360 -2.917 2.146 1.00 0.00 C ATOM 734 OG SER A 53 -3.314 -3.266 3.519 1.00 0.00 O ATOM 0 H SER A 53 -4.849 -0.644 2.813 1.00 0.00 H new ATOM 0 HA SER A 53 -2.041 -1.223 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.334 -3.180 1.733 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.615 -3.492 1.596 1.00 0.00 H new ATOM 0 HG SER A 53 -3.482 -4.226 3.618 1.00 0.00 H new ATOM 740 N ILE A 54 -2.546 -1.077 -0.385 1.00 0.00 N ATOM 741 CA ILE A 54 -2.797 -0.711 -1.774 1.00 0.00 C ATOM 742 C ILE A 54 -3.184 -1.931 -2.603 1.00 0.00 C ATOM 743 O ILE A 54 -2.407 -2.876 -2.734 1.00 0.00 O ATOM 744 CB ILE A 54 -1.564 -0.042 -2.411 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.190 1.226 -1.640 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.833 0.280 -3.873 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.189 1.752 -1.975 1.00 0.00 C ATOM 0 H ILE A 54 -1.592 -1.383 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.624 -0.001 -1.769 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.725 -0.736 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.927 2.001 -1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.242 1.020 -0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.953 0.752 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.057 -0.640 -4.413 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.683 0.959 -3.946 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.387 2.651 -1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.935 0.994 -1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.239 1.990 -3.038 1.00 0.00 H new ATOM 759 N TRP A 55 -4.389 -1.901 -3.161 1.00 0.00 N ATOM 760 CA TRP A 55 -4.879 -3.004 -3.980 1.00 0.00 C ATOM 761 C TRP A 55 -5.093 -2.558 -5.422 1.00 0.00 C ATOM 762 O TRP A 55 -5.801 -1.584 -5.682 1.00 0.00 O ATOM 763 CB TRP A 55 -6.184 -3.553 -3.403 1.00 0.00 C ATOM 764 CG TRP A 55 -6.056 -4.025 -1.986 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.245 -3.283 -0.855 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.708 -5.344 -1.550 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.035 -4.062 0.258 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.706 -5.330 -0.142 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.401 -6.535 -2.213 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.407 -6.461 0.613 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.104 -7.657 -1.462 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.110 -7.614 -0.061 1.00 0.00 C ATOM 0 H TRP A 55 -5.044 -1.126 -3.061 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.127 -3.793 -3.972 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.949 -2.778 -3.452 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.528 -4.380 -4.024 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.519 -2.238 -0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.112 -3.747 1.225 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.396 -6.578 -3.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.409 -6.429 1.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.863 -8.583 -1.963 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.876 -8.508 0.497 1.00 0.00 H new ATOM 783 N HIS A 56 -4.479 -3.277 -6.357 1.00 0.00 N ATOM 784 CA HIS A 56 -4.605 -2.955 -7.774 1.00 0.00 C ATOM 785 C HIS A 56 -6.066 -2.988 -8.211 1.00 0.00 C ATOM 786 O HIS A 56 -6.934 -3.520 -7.519 1.00 0.00 O ATOM 787 CB HIS A 56 -3.786 -3.934 -8.615 1.00 0.00 C ATOM 788 CG HIS A 56 -2.421 -3.427 -8.965 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.266 -4.137 -8.711 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.029 -2.273 -9.555 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.223 -3.441 -9.127 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.659 -2.306 -9.644 1.00 0.00 N ATOM 0 H HIS A 56 -3.890 -4.086 -6.159 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.222 -1.946 -7.928 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.687 -4.873 -8.071 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.330 -4.154 -9.534 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.224 -5.056 -8.271 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.674 -1.475 -9.893 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.810 -3.748 -9.056 1.00 0.00 H new ATOM 800 N PRO A 57 -6.346 -2.406 -9.387 1.00 0.00 N ATOM 801 CA PRO A 57 -7.701 -2.355 -9.942 1.00 0.00 C ATOM 802 C PRO A 57 -8.194 -3.726 -10.392 1.00 0.00 C ATOM 803 O PRO A 57 -9.381 -4.034 -10.288 1.00 0.00 O ATOM 804 CB PRO A 57 -7.557 -1.418 -11.144 1.00 0.00 C ATOM 805 CG PRO A 57 -6.125 -1.525 -11.539 1.00 0.00 C ATOM 806 CD PRO A 57 -5.360 -1.752 -10.264 1.00 0.00 C ATOM 0 HA PRO A 57 -8.431 -2.017 -9.206 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.216 -1.716 -11.960 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.819 -0.393 -10.881 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.973 -2.348 -12.237 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.789 -0.617 -12.039 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.486 -2.383 -10.427 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.002 -0.815 -9.838 1.00 0.00 H new ATOM 814 N ALA A 58 -7.275 -4.546 -10.892 1.00 0.00 N ATOM 815 CA ALA A 58 -7.617 -5.885 -11.356 1.00 0.00 C ATOM 816 C ALA A 58 -7.421 -6.916 -10.249 1.00 0.00 C ATOM 817 O ALA A 58 -8.238 -7.820 -10.076 1.00 0.00 O ATOM 818 CB ALA A 58 -6.783 -6.251 -12.574 1.00 0.00 C ATOM 0 H ALA A 58 -6.288 -4.306 -10.986 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.670 -5.887 -11.637 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.049 -7.253 -12.909 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.976 -5.537 -13.375 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.725 -6.225 -12.312 1.00 0.00 H new ATOM 824 N CYS A 59 -6.331 -6.774 -9.502 1.00 0.00 N ATOM 825 CA CYS A 59 -6.026 -7.693 -8.412 1.00 0.00 C ATOM 826 C CYS A 59 -7.165 -7.732 -7.398 1.00 0.00 C ATOM 827 O CYS A 59 -7.800 -8.769 -7.202 1.00 0.00 O ATOM 828 CB CYS A 59 -4.725 -7.282 -7.719 1.00 0.00 C ATOM 829 SG CYS A 59 -3.265 -7.297 -8.809 1.00 0.00 S ATOM 0 H CYS A 59 -5.644 -6.031 -9.632 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.905 -8.690 -8.835 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.847 -6.281 -7.306 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.545 -7.953 -6.879 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.246 -6.794 -8.177 1.00 0.00 H new ATOM 834 N ARG A 60 -7.418 -6.596 -6.757 1.00 0.00 N ATOM 835 CA ARG A 60 -8.480 -6.500 -5.763 1.00 0.00 C ATOM 836 C ARG A 60 -9.689 -7.334 -6.176 1.00 0.00 C ATOM 837 O ARG A 60 -10.129 -8.214 -5.437 1.00 0.00 O ATOM 838 CB ARG A 60 -8.896 -5.040 -5.569 1.00 0.00 C ATOM 839 CG ARG A 60 -9.912 -4.839 -4.457 1.00 0.00 C ATOM 840 CD ARG A 60 -11.334 -4.827 -4.997 1.00 0.00 C ATOM 841 NE ARG A 60 -12.047 -3.606 -4.632 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.071 -3.118 -5.324 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.499 -3.745 -6.412 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.669 -2.002 -4.928 1.00 0.00 N ATOM 0 H ARG A 60 -6.902 -5.729 -6.908 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.097 -6.890 -4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.009 -4.444 -5.352 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.313 -4.663 -6.503 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.808 -5.635 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.709 -3.900 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.310 -4.922 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.875 -5.692 -4.613 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.742 -3.100 -3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.042 -4.604 -6.719 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.285 -3.368 -6.942 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.343 -1.518 -4.092 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.455 -1.628 -5.460 1.00 0.00 H new ATOM 858 N GLN A 61 -10.221 -7.048 -7.360 1.00 0.00 N ATOM 859 CA GLN A 61 -11.380 -7.771 -7.870 1.00 0.00 C ATOM 860 C GLN A 61 -11.311 -9.247 -7.492 1.00 0.00 C ATOM 861 O GLN A 61 -12.306 -9.838 -7.073 1.00 0.00 O ATOM 862 CB GLN A 61 -11.469 -7.626 -9.390 1.00 0.00 C ATOM 863 CG GLN A 61 -11.736 -6.203 -9.851 1.00 0.00 C ATOM 864 CD GLN A 61 -12.472 -6.146 -11.175 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.630 -6.553 -11.273 1.00 0.00 O ATOM 866 NE2 GLN A 61 -11.802 -5.639 -12.204 1.00 0.00 N ATOM 0 H GLN A 61 -9.868 -6.322 -7.983 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.273 -7.340 -7.417 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.537 -7.974 -9.835 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.262 -8.275 -9.763 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.321 -5.683 -9.092 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.789 -5.671 -9.943 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.844 -5.313 -12.078 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -12.246 -5.575 -13.120 1.00 0.00 H new ATOM 875 N ALA A 62 -10.130 -9.837 -7.642 1.00 0.00 N ATOM 876 CA ALA A 62 -9.931 -11.243 -7.315 1.00 0.00 C ATOM 877 C ALA A 62 -9.799 -11.443 -5.809 1.00 0.00 C ATOM 878 O ALA A 62 -10.368 -12.376 -5.244 1.00 0.00 O ATOM 879 CB ALA A 62 -8.701 -11.783 -8.030 1.00 0.00 C ATOM 0 H ALA A 62 -9.296 -9.363 -7.988 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.807 -11.796 -7.654 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.565 -12.834 -7.776 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.834 -11.684 -9.107 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.822 -11.218 -7.719 1.00 0.00 H new ATOM 885 N ALA A 63 -9.044 -10.559 -5.163 1.00 0.00 N ATOM 886 CA ALA A 63 -8.839 -10.638 -3.722 1.00 0.00 C ATOM 887 C ALA A 63 -10.019 -10.038 -2.966 1.00 0.00 C ATOM 888 O ALA A 63 -9.838 -9.317 -1.985 1.00 0.00 O ATOM 889 CB ALA A 63 -7.547 -9.933 -3.334 1.00 0.00 C ATOM 0 H ALA A 63 -8.565 -9.780 -5.615 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.763 -11.690 -3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.406 -9.999 -2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.707 -10.409 -3.840 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.602 -8.885 -3.629 1.00 0.00 H new ATOM 895 N ARG A 64 -11.228 -10.341 -3.429 1.00 0.00 N ATOM 896 CA ARG A 64 -12.438 -9.829 -2.797 1.00 0.00 C ATOM 897 C ARG A 64 -13.154 -10.932 -2.021 1.00 0.00 C ATOM 898 O ARG A 64 -13.065 -12.109 -2.370 1.00 0.00 O ATOM 899 CB ARG A 64 -13.378 -9.239 -3.849 1.00 0.00 C ATOM 900 CG ARG A 64 -13.278 -7.728 -3.976 1.00 0.00 C ATOM 901 CD ARG A 64 -14.597 -7.051 -3.639 1.00 0.00 C ATOM 902 NE ARG A 64 -15.282 -6.562 -4.833 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.183 -5.586 -4.815 1.00 0.00 C ATOM 904 NH1 ARG A 64 -16.506 -4.998 -3.672 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.763 -5.197 -5.944 1.00 0.00 N ATOM 0 H ARG A 64 -11.395 -10.938 -4.239 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.149 -9.045 -2.098 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.158 -9.692 -4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.404 -9.507 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.498 -7.357 -3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.983 -7.466 -4.992 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.242 -7.755 -3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -14.414 -6.219 -2.960 1.00 0.00 H new ATOM 0 HE ARG A 64 -15.056 -6.993 -5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -16.062 -5.295 -2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -17.198 -4.249 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -16.517 -5.648 -6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.455 -4.448 -5.930 1.00 0.00 H new