USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.883 X(o=-0.88,f=-0.47) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 29 SER OG : rot 14:sc= 1.07 USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.848 (180deg=-1.2) USER MOD Single : A 38 CYS SG : rot 5:sc= 0.464 USER MOD Single : A 42 SER OG : rot 14:sc= 0.309 USER MOD Single : A 43 ASN : amide:sc=-0.00179 X(o=-0.0018,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -9.78! C(o=-9.8!,f=-7.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -4.991 -5.698 -5.535 1.00 0.00 N ATOM 48 CA ALA A 4 -5.742 -4.498 -5.245 1.00 0.00 C ATOM 49 C ALA A 4 -7.057 -4.890 -4.608 1.00 0.00 C ATOM 50 O ALA A 4 -7.992 -5.301 -5.301 1.00 0.00 O ATOM 51 CB ALA A 4 -5.983 -3.694 -6.515 1.00 0.00 C ATOM 0 HA ALA A 4 -5.174 -3.870 -4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.550 -2.795 -6.274 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.026 -3.413 -6.955 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.546 -4.298 -7.227 1.00 0.00 H new ATOM 57 N TYR A 5 -7.122 -4.793 -3.302 1.00 0.00 N ATOM 58 CA TYR A 5 -8.303 -5.207 -2.575 1.00 0.00 C ATOM 59 C TYR A 5 -9.156 -4.018 -2.172 1.00 0.00 C ATOM 60 O TYR A 5 -8.656 -3.021 -1.646 1.00 0.00 O ATOM 61 CB TYR A 5 -7.912 -6.034 -1.340 1.00 0.00 C ATOM 62 CG TYR A 5 -9.096 -6.522 -0.523 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.896 -7.563 -0.980 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.411 -5.939 0.699 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.975 -8.010 -0.241 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.489 -6.381 1.442 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.267 -7.413 0.968 1.00 0.00 C ATOM 68 OH TYR A 5 -12.342 -7.847 1.708 1.00 0.00 O ATOM 0 H TYR A 5 -6.369 -4.430 -2.717 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.900 -5.831 -3.240 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.327 -6.895 -1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.267 -5.431 -0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.671 -8.030 -1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.804 -5.128 1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.586 -8.822 -0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.720 -5.919 2.390 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.406 -7.321 2.532 1.00 0.00 H new ATOM 78 N TYR A 6 -10.433 -4.119 -2.446 1.00 0.00 N ATOM 79 CA TYR A 6 -11.377 -3.102 -2.055 1.00 0.00 C ATOM 80 C TYR A 6 -12.236 -3.645 -0.933 1.00 0.00 C ATOM 81 O TYR A 6 -12.925 -4.649 -1.107 1.00 0.00 O ATOM 82 CB TYR A 6 -12.262 -2.700 -3.243 1.00 0.00 C ATOM 83 CG TYR A 6 -11.513 -2.057 -4.390 1.00 0.00 C ATOM 84 CD1 TYR A 6 -10.943 -2.825 -5.397 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.374 -0.679 -4.461 1.00 0.00 C ATOM 86 CE1 TYR A 6 -10.256 -2.238 -6.442 1.00 0.00 C ATOM 87 CE2 TYR A 6 -10.693 -0.083 -5.503 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.136 -0.865 -6.490 1.00 0.00 C ATOM 89 OH TYR A 6 -9.450 -0.275 -7.523 1.00 0.00 O ATOM 0 H TYR A 6 -10.847 -4.907 -2.945 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.837 -2.217 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.777 -3.586 -3.613 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.028 -2.009 -2.892 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.039 -3.900 -5.363 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.806 -0.062 -3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.816 -2.850 -7.216 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -10.597 0.992 -5.544 1.00 0.00 H new ATOM 0 HH TYR A 6 -9.459 0.698 -7.408 1.00 0.00 H new ATOM 99 N ASP A 7 -12.193 -2.999 0.210 1.00 0.00 N ATOM 100 CA ASP A 7 -12.983 -3.438 1.338 1.00 0.00 C ATOM 101 C ASP A 7 -14.315 -2.718 1.336 1.00 0.00 C ATOM 102 O ASP A 7 -14.391 -1.514 1.589 1.00 0.00 O ATOM 103 CB ASP A 7 -12.234 -3.233 2.669 1.00 0.00 C ATOM 104 CG ASP A 7 -13.099 -3.524 3.885 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.714 -4.612 3.938 1.00 0.00 O ATOM 106 OD2 ASP A 7 -13.146 -2.676 4.805 1.00 0.00 O ATOM 0 H ASP A 7 -11.622 -2.172 0.383 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.162 -4.509 1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.357 -3.880 2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.874 -2.206 2.723 1.00 0.00 H new ATOM 111 N ILE A 8 -15.355 -3.449 1.019 1.00 0.00 N ATOM 112 CA ILE A 8 -16.679 -2.874 0.928 1.00 0.00 C ATOM 113 C ILE A 8 -17.465 -3.065 2.206 1.00 0.00 C ATOM 114 O ILE A 8 -17.377 -4.108 2.865 1.00 0.00 O ATOM 115 CB ILE A 8 -17.503 -3.417 -0.276 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.701 -4.958 -0.204 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.861 -3.008 -1.590 1.00 0.00 C ATOM 118 CD1 ILE A 8 -16.533 -5.787 -0.721 1.00 0.00 C ATOM 0 H ILE A 8 -15.312 -4.448 0.818 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.516 -1.809 0.764 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.495 -2.969 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.892 -5.236 0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.592 -5.221 -0.774 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.451 -3.397 -2.420 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.820 -1.921 -1.652 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.850 -3.413 -1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.770 -6.847 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.352 -5.547 -1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.640 -5.562 -0.137 1.00 0.00 H new ATOM 130 N VAL A 9 -18.216 -2.055 2.560 1.00 0.00 N ATOM 131 CA VAL A 9 -19.054 -2.104 3.734 1.00 0.00 C ATOM 132 C VAL A 9 -20.493 -1.904 3.309 1.00 0.00 C ATOM 133 O VAL A 9 -20.810 -0.942 2.607 1.00 0.00 O ATOM 134 CB VAL A 9 -18.658 -1.003 4.757 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.547 -1.067 5.994 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.188 -1.126 5.144 1.00 0.00 C ATOM 0 H VAL A 9 -18.265 -1.176 2.045 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.926 -3.073 4.217 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.805 -0.033 4.282 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.251 -0.287 6.696 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.587 -0.918 5.703 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.440 -2.042 6.469 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.934 -0.345 5.861 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -17.011 -2.103 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.567 -1.018 4.255 1.00 0.00 H new ATOM 146 N GLY A 10 -21.365 -2.784 3.751 1.00 0.00 N ATOM 147 CA GLY A 10 -22.735 -2.687 3.347 1.00 0.00 C ATOM 148 C GLY A 10 -23.618 -2.300 4.485 1.00 0.00 C ATOM 149 O GLY A 10 -23.809 -3.063 5.433 1.00 0.00 O ATOM 0 H GLY A 10 -21.148 -3.558 4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.828 -1.952 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -23.063 -3.643 2.940 1.00 0.00 H new ATOM 153 N SER A 11 -24.161 -1.117 4.387 1.00 0.00 N ATOM 154 CA SER A 11 -25.007 -0.575 5.402 1.00 0.00 C ATOM 155 C SER A 11 -26.256 -0.001 4.765 1.00 0.00 C ATOM 156 O SER A 11 -26.196 0.564 3.673 1.00 0.00 O ATOM 157 CB SER A 11 -24.259 0.514 6.139 1.00 0.00 C ATOM 158 OG SER A 11 -23.033 0.025 6.670 1.00 0.00 O ATOM 0 H SER A 11 -24.023 -0.499 3.588 1.00 0.00 H new ATOM 0 HA SER A 11 -25.293 -1.359 6.104 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.060 1.345 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.879 0.903 6.947 1.00 0.00 H new ATOM 0 HG SER A 11 -22.568 0.749 7.140 1.00 0.00 H new ATOM 164 N ASP A 12 -27.374 -0.143 5.440 1.00 0.00 N ATOM 165 CA ASP A 12 -28.650 0.341 4.930 1.00 0.00 C ATOM 166 C ASP A 12 -28.767 1.861 4.899 1.00 0.00 C ATOM 167 O ASP A 12 -29.664 2.395 4.250 1.00 0.00 O ATOM 168 CB ASP A 12 -29.815 -0.275 5.684 1.00 0.00 C ATOM 169 CG ASP A 12 -30.005 -1.733 5.334 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.528 -2.019 4.237 1.00 0.00 O ATOM 171 OD2 ASP A 12 -29.621 -2.602 6.140 1.00 0.00 O ATOM 0 H ASP A 12 -27.432 -0.594 6.353 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.690 0.015 3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.645 -0.178 6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -30.728 0.275 5.455 1.00 0.00 H new ATOM 176 N ASN A 13 -27.899 2.569 5.598 1.00 0.00 N ATOM 177 CA ASN A 13 -27.961 4.025 5.530 1.00 0.00 C ATOM 178 C ASN A 13 -26.699 4.614 4.937 1.00 0.00 C ATOM 179 O ASN A 13 -26.756 5.612 4.225 1.00 0.00 O ATOM 180 CB ASN A 13 -28.205 4.636 6.907 1.00 0.00 C ATOM 181 CG ASN A 13 -29.572 4.307 7.472 1.00 0.00 C ATOM 182 OD1 ASN A 13 -29.742 3.317 8.181 1.00 0.00 O ATOM 183 ND2 ASN A 13 -30.553 5.131 7.164 1.00 0.00 N ATOM 0 H ASN A 13 -27.169 2.184 6.198 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.800 4.269 4.878 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.439 4.280 7.596 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.097 5.719 6.841 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -31.494 4.958 7.517 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.371 5.942 6.573 1.00 0.00 H new ATOM 190 N ARG A 14 -25.562 3.977 5.185 1.00 0.00 N ATOM 191 CA ARG A 14 -24.288 4.475 4.670 1.00 0.00 C ATOM 192 C ARG A 14 -23.455 3.329 4.146 1.00 0.00 C ATOM 193 O ARG A 14 -22.747 2.676 4.908 1.00 0.00 O ATOM 194 CB ARG A 14 -23.480 5.194 5.770 1.00 0.00 C ATOM 195 CG ARG A 14 -24.262 6.207 6.594 1.00 0.00 C ATOM 196 CD ARG A 14 -24.821 7.340 5.753 1.00 0.00 C ATOM 197 NE ARG A 14 -23.787 8.207 5.203 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.241 9.233 5.869 1.00 0.00 C ATOM 199 NH1 ARG A 14 -23.465 9.384 7.171 1.00 0.00 N ATOM 200 NH2 ARG A 14 -22.479 10.098 5.227 1.00 0.00 N ATOM 0 H ARG A 14 -25.493 3.121 5.735 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.515 5.180 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.067 4.443 6.444 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.636 5.703 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.081 5.700 7.103 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.613 6.619 7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.409 6.922 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.500 7.936 6.362 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.460 8.022 4.255 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -24.055 8.717 7.668 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -23.047 10.167 7.673 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.308 9.984 4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.061 10.881 5.730 1.00 0.00 H new ATOM 214 N TRP A 15 -23.520 3.090 2.870 1.00 0.00 N ATOM 215 CA TRP A 15 -22.760 2.022 2.280 1.00 0.00 C ATOM 216 C TRP A 15 -21.501 2.605 1.656 1.00 0.00 C ATOM 217 O TRP A 15 -21.552 3.575 0.893 1.00 0.00 O ATOM 218 CB TRP A 15 -23.667 1.231 1.301 1.00 0.00 C ATOM 219 CG TRP A 15 -23.173 1.135 -0.105 1.00 0.00 C ATOM 220 CD1 TRP A 15 -23.370 2.047 -1.083 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.423 0.061 -0.695 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.785 1.627 -2.252 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.196 0.405 -2.038 1.00 0.00 C ATOM 224 CE3 TRP A 15 -21.921 -1.151 -0.216 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.486 -0.421 -2.907 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.219 -1.967 -1.078 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.007 -1.599 -2.409 1.00 0.00 C ATOM 0 H TRP A 15 -24.093 3.621 2.214 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.424 1.297 3.022 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -23.797 0.221 1.691 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.652 1.698 1.290 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.911 2.974 -0.962 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.787 2.139 -3.134 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.080 -1.444 0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.321 -0.140 -3.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -20.826 -2.907 -0.718 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.452 -2.260 -3.058 1.00 0.00 H new ATOM 238 N GLY A 16 -20.370 2.035 2.017 1.00 0.00 N ATOM 239 CA GLY A 16 -19.112 2.605 1.622 1.00 0.00 C ATOM 240 C GLY A 16 -18.208 1.642 0.880 1.00 0.00 C ATOM 241 O GLY A 16 -18.198 0.436 1.151 1.00 0.00 O ATOM 0 H GLY A 16 -20.302 1.186 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.300 3.472 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.592 2.965 2.510 1.00 0.00 H new ATOM 245 N ILE A 17 -17.462 2.185 -0.054 1.00 0.00 N ATOM 246 CA ILE A 17 -16.523 1.441 -0.866 1.00 0.00 C ATOM 247 C ILE A 17 -15.144 2.028 -0.652 1.00 0.00 C ATOM 248 O ILE A 17 -14.830 3.090 -1.193 1.00 0.00 O ATOM 249 CB ILE A 17 -16.897 1.604 -2.358 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.394 1.312 -2.528 1.00 0.00 C ATOM 251 CG2 ILE A 17 -16.064 0.655 -3.229 1.00 0.00 C ATOM 252 CD1 ILE A 17 -19.028 1.947 -3.736 1.00 0.00 C ATOM 0 H ILE A 17 -17.491 3.180 -0.277 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.544 0.386 -0.591 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.684 2.624 -2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.535 0.233 -2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.920 1.654 -1.637 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.341 0.784 -4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -15.005 0.881 -3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -16.253 -0.375 -2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -20.085 1.685 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.925 3.030 -3.674 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.534 1.587 -4.638 1.00 0.00 H new ATOM 264 N ARG A 18 -14.325 1.373 0.133 1.00 0.00 N ATOM 265 CA ARG A 18 -13.014 1.907 0.404 1.00 0.00 C ATOM 266 C ARG A 18 -11.940 1.036 -0.211 1.00 0.00 C ATOM 267 O ARG A 18 -12.034 -0.192 -0.201 1.00 0.00 O ATOM 268 CB ARG A 18 -12.758 2.039 1.920 1.00 0.00 C ATOM 269 CG ARG A 18 -12.453 0.719 2.612 1.00 0.00 C ATOM 270 CD ARG A 18 -12.128 0.904 4.082 1.00 0.00 C ATOM 271 NE ARG A 18 -11.723 -0.364 4.692 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.458 -0.696 4.980 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.467 0.165 4.756 1.00 0.00 N ATOM 274 NH2 ARG A 18 -10.189 -1.890 5.483 1.00 0.00 N ATOM 0 H ARG A 18 -14.537 0.485 0.588 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.975 2.900 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.924 2.722 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.633 2.489 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.309 0.052 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.613 0.235 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.329 1.637 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.999 1.301 4.604 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.454 -1.040 4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.669 1.084 4.363 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.506 -0.095 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.944 -2.555 5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.226 -2.146 5.703 1.00 0.00 H new ATOM 288 N HIS A 19 -10.943 1.660 -0.779 1.00 0.00 N ATOM 289 CA HIS A 19 -9.797 0.929 -1.237 1.00 0.00 C ATOM 290 C HIS A 19 -8.965 0.626 -0.029 1.00 0.00 C ATOM 291 O HIS A 19 -8.459 1.543 0.618 1.00 0.00 O ATOM 292 CB HIS A 19 -8.976 1.745 -2.242 1.00 0.00 C ATOM 293 CG HIS A 19 -7.823 0.987 -2.844 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.659 0.697 -2.155 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.663 0.454 -4.078 1.00 0.00 C ATOM 296 CE1 HIS A 19 -5.842 0.023 -2.937 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.427 -0.139 -4.108 1.00 0.00 N ATOM 0 H HIS A 19 -10.903 2.667 -0.934 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.114 0.019 -1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -9.633 2.084 -3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.593 2.636 -1.745 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.376 0.489 -4.888 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.860 -0.336 -2.666 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.024 -0.627 -4.908 1.00 0.00 H new ATOM 305 N ASP A 20 -8.829 -0.642 0.291 1.00 0.00 N ATOM 306 CA ASP A 20 -8.095 -1.023 1.470 1.00 0.00 C ATOM 307 C ASP A 20 -6.651 -0.607 1.319 1.00 0.00 C ATOM 308 O ASP A 20 -5.965 -1.017 0.380 1.00 0.00 O ATOM 309 CB ASP A 20 -8.212 -2.518 1.733 1.00 0.00 C ATOM 310 CG ASP A 20 -7.728 -2.893 3.115 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.711 -4.099 3.435 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.382 -1.973 3.901 1.00 0.00 O ATOM 0 H ASP A 20 -9.215 -1.419 -0.246 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.522 -0.512 2.333 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.251 -2.825 1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.634 -3.063 0.987 1.00 0.00 H new ATOM 388 N TYR A 27 -8.138 -12.754 -0.259 1.00 0.00 N ATOM 389 CA TYR A 27 -8.928 -12.467 -1.427 1.00 0.00 C ATOM 390 C TYR A 27 -8.735 -13.592 -2.422 1.00 0.00 C ATOM 391 O TYR A 27 -7.604 -13.994 -2.691 1.00 0.00 O ATOM 392 CB TYR A 27 -8.512 -11.107 -2.055 1.00 0.00 C ATOM 393 CG TYR A 27 -7.067 -11.047 -2.550 1.00 0.00 C ATOM 394 CD1 TYR A 27 -6.746 -11.388 -3.862 1.00 0.00 C ATOM 395 CD2 TYR A 27 -6.031 -10.660 -1.705 1.00 0.00 C ATOM 396 CE1 TYR A 27 -5.441 -11.349 -4.314 1.00 0.00 C ATOM 397 CE2 TYR A 27 -4.722 -10.617 -2.156 1.00 0.00 C ATOM 398 CZ TYR A 27 -4.433 -10.966 -3.460 1.00 0.00 C ATOM 399 OH TYR A 27 -3.127 -10.933 -3.912 1.00 0.00 O ATOM 0 HA TYR A 27 -9.979 -12.392 -1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.177 -10.890 -2.891 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.661 -10.320 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.532 -11.689 -4.539 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.251 -10.389 -0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.213 -11.618 -5.335 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.929 -10.311 -1.489 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.537 -10.641 -3.186 1.00 0.00 H new ATOM 409 N SER A 28 -9.815 -14.147 -2.917 1.00 0.00 N ATOM 410 CA SER A 28 -9.697 -15.187 -3.908 1.00 0.00 C ATOM 411 C SER A 28 -9.194 -14.601 -5.221 1.00 0.00 C ATOM 412 O SER A 28 -8.310 -15.158 -5.869 1.00 0.00 O ATOM 413 CB SER A 28 -11.047 -15.862 -4.120 1.00 0.00 C ATOM 414 OG SER A 28 -12.078 -14.899 -4.275 1.00 0.00 O ATOM 0 H SER A 28 -10.770 -13.901 -2.655 1.00 0.00 H new ATOM 0 HA SER A 28 -8.982 -15.931 -3.556 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.004 -16.500 -5.003 1.00 0.00 H new ATOM 0 HB3 SER A 28 -11.272 -16.508 -3.271 1.00 0.00 H new ATOM 0 HG SER A 28 -12.934 -15.356 -4.411 1.00 0.00 H new ATOM 420 N SER A 29 -9.742 -13.433 -5.554 1.00 0.00 N ATOM 421 CA SER A 29 -9.446 -12.686 -6.773 1.00 0.00 C ATOM 422 C SER A 29 -10.302 -11.427 -6.795 1.00 0.00 C ATOM 423 O SER A 29 -11.061 -11.165 -5.846 1.00 0.00 O ATOM 424 CB SER A 29 -9.754 -13.525 -8.036 1.00 0.00 C ATOM 425 OG SER A 29 -8.777 -14.525 -8.256 1.00 0.00 O ATOM 0 H SER A 29 -10.428 -12.966 -4.961 1.00 0.00 H new ATOM 0 HA SER A 29 -8.385 -12.436 -6.778 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.734 -13.991 -7.932 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.804 -12.869 -8.905 1.00 0.00 H new ATOM 0 HG SER A 29 -8.225 -14.625 -7.453 1.00 0.00 H new ATOM 431 N LYS A 30 -10.200 -10.661 -7.870 1.00 0.00 N ATOM 432 CA LYS A 30 -11.022 -9.470 -8.045 1.00 0.00 C ATOM 433 C LYS A 30 -12.493 -9.833 -8.162 1.00 0.00 C ATOM 434 O LYS A 30 -13.354 -8.984 -8.000 1.00 0.00 O ATOM 435 CB LYS A 30 -10.563 -8.672 -9.266 1.00 0.00 C ATOM 436 CG LYS A 30 -9.356 -7.797 -8.988 1.00 0.00 C ATOM 437 CD LYS A 30 -8.848 -7.131 -10.257 1.00 0.00 C ATOM 438 CE LYS A 30 -7.571 -6.334 -10.004 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.805 -5.169 -9.111 1.00 0.00 N ATOM 0 H LYS A 30 -9.554 -10.842 -8.638 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.900 -8.845 -7.161 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.325 -9.363 -10.075 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.385 -8.046 -9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.619 -7.034 -8.255 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.561 -8.400 -8.549 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.659 -7.890 -11.016 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.618 -6.469 -10.654 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.820 -6.986 -9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.167 -5.986 -10.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.002 -4.512 -9.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.677 -4.681 -9.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.900 -5.498 -8.129 1.00 0.00 H new ATOM 453 N GLU A 31 -12.773 -11.106 -8.425 1.00 0.00 N ATOM 454 CA GLU A 31 -14.137 -11.573 -8.541 1.00 0.00 C ATOM 455 C GLU A 31 -14.893 -11.414 -7.239 1.00 0.00 C ATOM 456 O GLU A 31 -15.949 -10.843 -7.226 1.00 0.00 O ATOM 457 CB GLU A 31 -14.179 -13.023 -8.991 1.00 0.00 C ATOM 458 CG GLU A 31 -13.741 -13.217 -10.415 1.00 0.00 C ATOM 459 CD GLU A 31 -13.740 -14.668 -10.832 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.788 -15.159 -11.300 1.00 0.00 O ATOM 461 OE2 GLU A 31 -12.692 -15.324 -10.704 1.00 0.00 O ATOM 0 H GLU A 31 -12.066 -11.829 -8.561 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.625 -10.956 -9.296 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.540 -13.617 -8.338 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -15.194 -13.403 -8.876 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.402 -12.654 -11.074 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.739 -12.806 -10.542 1.00 0.00 H new ATOM 468 N ALA A 32 -14.334 -11.887 -6.137 1.00 0.00 N ATOM 469 CA ALA A 32 -15.027 -11.783 -4.852 1.00 0.00 C ATOM 470 C ALA A 32 -15.224 -10.337 -4.453 1.00 0.00 C ATOM 471 O ALA A 32 -16.269 -9.967 -3.922 1.00 0.00 O ATOM 472 CB ALA A 32 -14.281 -12.507 -3.763 1.00 0.00 C ATOM 0 H ALA A 32 -13.421 -12.339 -6.099 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.002 -12.253 -4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -14.824 -12.409 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.192 -13.562 -4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -13.286 -12.075 -3.654 1.00 0.00 H new ATOM 478 N ALA A 33 -14.226 -9.517 -4.728 1.00 0.00 N ATOM 479 CA ALA A 33 -14.298 -8.123 -4.366 1.00 0.00 C ATOM 480 C ALA A 33 -15.302 -7.391 -5.239 1.00 0.00 C ATOM 481 O ALA A 33 -16.273 -6.842 -4.738 1.00 0.00 O ATOM 482 CB ALA A 33 -12.927 -7.468 -4.471 1.00 0.00 C ATOM 0 H ALA A 33 -13.364 -9.794 -5.198 1.00 0.00 H new ATOM 0 HA ALA A 33 -14.632 -8.060 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.004 -6.417 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.231 -7.971 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.563 -7.547 -5.496 1.00 0.00 H new ATOM 488 N PHE A 34 -15.081 -7.414 -6.547 1.00 0.00 N ATOM 489 CA PHE A 34 -15.951 -6.720 -7.477 1.00 0.00 C ATOM 490 C PHE A 34 -17.363 -7.290 -7.540 1.00 0.00 C ATOM 491 O PHE A 34 -18.329 -6.532 -7.530 1.00 0.00 O ATOM 492 CB PHE A 34 -15.339 -6.642 -8.867 1.00 0.00 C ATOM 493 CG PHE A 34 -14.234 -5.645 -8.955 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.918 -6.027 -8.790 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.517 -4.308 -9.193 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.901 -5.107 -8.861 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.497 -3.380 -9.267 1.00 0.00 C ATOM 498 CZ PHE A 34 -12.187 -3.785 -9.099 1.00 0.00 C ATOM 0 H PHE A 34 -14.304 -7.908 -6.985 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.047 -5.709 -7.081 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.959 -7.624 -9.148 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.115 -6.382 -9.587 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.685 -7.065 -8.602 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.541 -3.991 -9.321 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.877 -5.423 -8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.723 -2.341 -9.456 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.387 -3.061 -9.155 1.00 0.00 H new ATOM 508 N GLU A 35 -17.489 -8.619 -7.603 1.00 0.00 N ATOM 509 CA GLU A 35 -18.806 -9.245 -7.711 1.00 0.00 C ATOM 510 C GLU A 35 -19.675 -8.863 -6.529 1.00 0.00 C ATOM 511 O GLU A 35 -20.790 -8.368 -6.704 1.00 0.00 O ATOM 512 CB GLU A 35 -18.704 -10.771 -7.792 1.00 0.00 C ATOM 513 CG GLU A 35 -20.044 -11.465 -8.000 1.00 0.00 C ATOM 514 CD GLU A 35 -20.646 -11.157 -9.354 1.00 0.00 C ATOM 515 OE1 GLU A 35 -21.712 -10.504 -9.411 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.049 -11.548 -10.378 1.00 0.00 O ATOM 0 H GLU A 35 -16.706 -9.272 -7.581 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.260 -8.881 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.036 -11.038 -8.610 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.250 -11.145 -6.874 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -19.912 -12.542 -7.900 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.737 -11.155 -7.218 1.00 0.00 H new ATOM 523 N ALA A 36 -19.150 -9.063 -5.327 1.00 0.00 N ATOM 524 CA ALA A 36 -19.891 -8.749 -4.126 1.00 0.00 C ATOM 525 C ALA A 36 -20.139 -7.260 -4.017 1.00 0.00 C ATOM 526 O ALA A 36 -21.221 -6.830 -3.623 1.00 0.00 O ATOM 527 CB ALA A 36 -19.167 -9.249 -2.901 1.00 0.00 C ATOM 0 H ALA A 36 -18.216 -9.440 -5.164 1.00 0.00 H new ATOM 0 HA ALA A 36 -20.854 -9.255 -4.188 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.744 -9.001 -2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.047 -10.330 -2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.186 -8.778 -2.840 1.00 0.00 H new ATOM 533 N ALA A 37 -19.130 -6.474 -4.379 1.00 0.00 N ATOM 534 CA ALA A 37 -19.235 -5.032 -4.327 1.00 0.00 C ATOM 535 C ALA A 37 -20.368 -4.534 -5.209 1.00 0.00 C ATOM 536 O ALA A 37 -21.218 -3.782 -4.759 1.00 0.00 O ATOM 537 CB ALA A 37 -17.920 -4.389 -4.731 1.00 0.00 C ATOM 0 H ALA A 37 -18.230 -6.819 -4.712 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.460 -4.746 -3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.017 -3.304 -4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.133 -4.712 -4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.665 -4.689 -5.747 1.00 0.00 H new ATOM 543 N CYS A 38 -20.382 -4.971 -6.466 1.00 0.00 N ATOM 544 CA CYS A 38 -21.432 -4.564 -7.382 1.00 0.00 C ATOM 545 C CYS A 38 -22.790 -5.142 -6.974 1.00 0.00 C ATOM 546 O CYS A 38 -23.822 -4.487 -7.130 1.00 0.00 O ATOM 547 CB CYS A 38 -21.094 -4.910 -8.833 1.00 0.00 C ATOM 548 SG CYS A 38 -20.854 -6.671 -9.177 1.00 0.00 S ATOM 0 H CYS A 38 -19.685 -5.599 -6.865 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.503 -3.478 -7.319 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.894 -4.538 -9.473 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.187 -4.376 -9.114 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.129 -7.363 -8.111 1.00 0.00 H new ATOM 554 N ALA A 39 -22.781 -6.375 -6.453 1.00 0.00 N ATOM 555 CA ALA A 39 -24.010 -7.032 -6.012 1.00 0.00 C ATOM 556 C ALA A 39 -24.662 -6.232 -4.893 1.00 0.00 C ATOM 557 O ALA A 39 -25.865 -5.951 -4.921 1.00 0.00 O ATOM 558 CB ALA A 39 -23.722 -8.453 -5.550 1.00 0.00 C ATOM 0 H ALA A 39 -21.937 -6.934 -6.328 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.699 -7.079 -6.856 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.649 -8.925 -5.226 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.293 -9.024 -6.374 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.017 -8.430 -4.719 1.00 0.00 H new ATOM 564 N ALA A 40 -23.860 -5.870 -3.908 1.00 0.00 N ATOM 565 CA ALA A 40 -24.324 -5.043 -2.807 1.00 0.00 C ATOM 566 C ALA A 40 -24.700 -3.653 -3.304 1.00 0.00 C ATOM 567 O ALA A 40 -25.664 -3.059 -2.833 1.00 0.00 O ATOM 568 CB ALA A 40 -23.263 -4.958 -1.718 1.00 0.00 C ATOM 0 H ALA A 40 -22.878 -6.138 -3.848 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.214 -5.505 -2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.628 -4.335 -0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.047 -5.958 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.353 -4.520 -2.130 1.00 0.00 H new ATOM 574 N ALA A 41 -23.936 -3.155 -4.276 1.00 0.00 N ATOM 575 CA ALA A 41 -24.147 -1.822 -4.838 1.00 0.00 C ATOM 576 C ALA A 41 -25.524 -1.672 -5.448 1.00 0.00 C ATOM 577 O ALA A 41 -26.193 -0.670 -5.217 1.00 0.00 O ATOM 578 CB ALA A 41 -23.076 -1.496 -5.873 1.00 0.00 C ATOM 0 H ALA A 41 -23.156 -3.662 -4.694 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.072 -1.114 -4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.253 -0.500 -6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.093 -1.527 -5.402 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.115 -2.228 -6.680 1.00 0.00 H new ATOM 584 N SER A 42 -25.961 -2.659 -6.218 1.00 0.00 N ATOM 585 CA SER A 42 -27.269 -2.574 -6.829 1.00 0.00 C ATOM 586 C SER A 42 -28.369 -2.506 -5.767 1.00 0.00 C ATOM 587 O SER A 42 -29.315 -1.720 -5.893 1.00 0.00 O ATOM 588 CB SER A 42 -27.507 -3.719 -7.813 1.00 0.00 C ATOM 589 OG SER A 42 -27.027 -4.954 -7.301 1.00 0.00 O ATOM 0 H SER A 42 -25.438 -3.509 -6.428 1.00 0.00 H new ATOM 0 HA SER A 42 -27.305 -1.648 -7.402 1.00 0.00 H new ATOM 0 HB2 SER A 42 -28.573 -3.802 -8.026 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.010 -3.498 -8.757 1.00 0.00 H new ATOM 0 HG SER A 42 -26.845 -4.862 -6.342 1.00 0.00 H new ATOM 595 N ASN A 43 -28.234 -3.323 -4.717 1.00 0.00 N ATOM 596 CA ASN A 43 -29.176 -3.294 -3.588 1.00 0.00 C ATOM 597 C ASN A 43 -29.116 -1.948 -2.886 1.00 0.00 C ATOM 598 O ASN A 43 -30.142 -1.341 -2.580 1.00 0.00 O ATOM 599 CB ASN A 43 -28.859 -4.424 -2.585 1.00 0.00 C ATOM 600 CG ASN A 43 -29.645 -4.307 -1.276 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.792 -4.746 -1.184 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.013 -3.740 -0.245 1.00 0.00 N ATOM 0 H ASN A 43 -27.486 -4.010 -4.623 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.182 -3.447 -3.979 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.080 -5.385 -3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.792 -4.415 -2.363 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.481 -3.659 0.658 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.063 -3.388 -0.360 1.00 0.00 H new ATOM 609 N ALA A 44 -27.898 -1.482 -2.657 1.00 0.00 N ATOM 610 CA ALA A 44 -27.661 -0.231 -1.971 1.00 0.00 C ATOM 611 C ALA A 44 -28.253 0.949 -2.729 1.00 0.00 C ATOM 612 O ALA A 44 -29.002 1.744 -2.169 1.00 0.00 O ATOM 613 CB ALA A 44 -26.173 -0.031 -1.761 1.00 0.00 C ATOM 0 H ALA A 44 -27.047 -1.965 -2.944 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.159 -0.280 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.002 0.913 -1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.777 -0.850 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.669 -0.012 -2.727 1.00 0.00 H new ATOM 619 N ILE A 45 -27.941 1.033 -4.004 1.00 0.00 N ATOM 620 CA ILE A 45 -28.406 2.121 -4.841 1.00 0.00 C ATOM 621 C ILE A 45 -29.923 2.106 -4.961 1.00 0.00 C ATOM 622 O ILE A 45 -30.573 3.151 -4.859 1.00 0.00 O ATOM 623 CB ILE A 45 -27.755 2.070 -6.250 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.240 2.337 -6.156 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.412 3.062 -7.200 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.877 3.690 -5.566 1.00 0.00 C ATOM 0 H ILE A 45 -27.359 0.351 -4.490 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.105 3.052 -4.361 1.00 0.00 H new ATOM 0 HB ILE A 45 -27.909 1.069 -6.652 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -25.782 1.555 -5.550 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -25.807 2.261 -7.154 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.933 3.001 -8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.471 2.824 -7.299 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.303 4.072 -6.804 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.792 3.795 -5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -26.302 4.482 -6.183 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.276 3.765 -4.555 1.00 0.00 H new ATOM 638 N LYS A 46 -30.487 0.917 -5.154 1.00 0.00 N ATOM 639 CA LYS A 46 -31.927 0.781 -5.303 1.00 0.00 C ATOM 640 C LYS A 46 -32.673 1.247 -4.052 1.00 0.00 C ATOM 641 O LYS A 46 -33.722 1.881 -4.144 1.00 0.00 O ATOM 642 CB LYS A 46 -32.328 -0.660 -5.633 1.00 0.00 C ATOM 643 CG LYS A 46 -33.817 -0.807 -5.915 1.00 0.00 C ATOM 644 CD LYS A 46 -34.202 -2.232 -6.273 1.00 0.00 C ATOM 645 CE LYS A 46 -33.623 -2.644 -7.614 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.211 -3.915 -8.099 1.00 0.00 N ATOM 0 H LYS A 46 -29.969 0.040 -5.210 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.212 1.423 -6.137 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.763 -1.000 -6.501 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -32.055 -1.308 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -34.383 -0.490 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -34.096 -0.142 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -33.847 -2.912 -5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -35.288 -2.320 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.804 -1.857 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -32.542 -2.754 -7.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -33.791 -4.164 -9.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.016 -4.672 -7.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -35.239 -3.803 -8.208 1.00 0.00 H new ATOM 660 N PHE A 47 -32.121 0.941 -2.885 1.00 0.00 N ATOM 661 CA PHE A 47 -32.778 1.268 -1.625 1.00 0.00 C ATOM 662 C PHE A 47 -32.486 2.715 -1.202 1.00 0.00 C ATOM 663 O PHE A 47 -33.035 3.214 -0.215 1.00 0.00 O ATOM 664 CB PHE A 47 -32.341 0.281 -0.538 1.00 0.00 C ATOM 665 CG PHE A 47 -33.321 0.136 0.607 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.298 -0.844 0.570 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.260 0.970 1.717 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.192 -0.991 1.611 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.155 0.827 2.758 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.120 -0.154 2.708 1.00 0.00 C ATOM 0 H PHE A 47 -31.223 0.468 -2.784 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.855 1.182 -1.766 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.186 -0.697 -0.994 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.379 0.602 -0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.361 -1.502 -0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.503 1.739 1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -35.948 -1.761 1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.098 1.485 3.612 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.818 -0.269 3.524 1.00 0.00 H new ATOM 680 N GLY A 48 -31.644 3.391 -1.963 1.00 0.00 N ATOM 681 CA GLY A 48 -31.315 4.770 -1.658 1.00 0.00 C ATOM 682 C GLY A 48 -30.242 4.896 -0.596 1.00 0.00 C ATOM 683 O GLY A 48 -30.157 5.916 0.096 1.00 0.00 O ATOM 0 H GLY A 48 -31.180 3.012 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.980 5.269 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.214 5.288 -1.323 1.00 0.00 H new ATOM 687 N HIS A 49 -29.444 3.856 -0.452 1.00 0.00 N ATOM 688 CA HIS A 49 -28.333 3.856 0.489 1.00 0.00 C ATOM 689 C HIS A 49 -27.300 4.883 0.045 1.00 0.00 C ATOM 690 O HIS A 49 -26.909 4.890 -1.128 1.00 0.00 O ATOM 691 CB HIS A 49 -27.654 2.478 0.513 1.00 0.00 C ATOM 692 CG HIS A 49 -28.447 1.354 1.112 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.774 1.446 1.447 1.00 0.00 N ATOM 694 CD2 HIS A 49 -28.078 0.088 1.417 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.180 0.284 1.932 1.00 0.00 C ATOM 696 NE2 HIS A 49 -29.173 -0.548 1.920 1.00 0.00 N ATOM 0 H HIS A 49 -29.544 2.989 -0.980 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.717 4.095 1.481 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.396 2.206 -0.511 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.718 2.568 1.065 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -27.095 -0.340 1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -31.178 0.061 2.280 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -29.202 -1.517 2.236 1.00 0.00 H new ATOM 704 N GLU A 50 -26.870 5.762 0.954 1.00 0.00 N ATOM 705 CA GLU A 50 -25.830 6.723 0.611 1.00 0.00 C ATOM 706 C GLU A 50 -24.567 5.973 0.257 1.00 0.00 C ATOM 707 O GLU A 50 -24.265 4.934 0.855 1.00 0.00 O ATOM 708 CB GLU A 50 -25.542 7.706 1.749 1.00 0.00 C ATOM 709 CG GLU A 50 -24.598 8.833 1.328 1.00 0.00 C ATOM 710 CD GLU A 50 -24.165 9.719 2.467 1.00 0.00 C ATOM 711 OE1 GLU A 50 -25.027 10.231 3.194 1.00 0.00 O ATOM 712 OE2 GLU A 50 -22.947 9.913 2.634 1.00 0.00 O ATOM 0 H GLU A 50 -27.219 5.825 1.910 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.184 7.309 -0.237 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.481 8.135 2.100 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.105 7.166 2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.714 8.399 0.861 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.091 9.444 0.571 1.00 0.00 H new ATOM 719 N VAL A 51 -23.832 6.489 -0.692 1.00 0.00 N ATOM 720 CA VAL A 51 -22.632 5.844 -1.143 1.00 0.00 C ATOM 721 C VAL A 51 -21.398 6.657 -0.768 1.00 0.00 C ATOM 722 O VAL A 51 -21.410 7.891 -0.784 1.00 0.00 O ATOM 723 CB VAL A 51 -22.666 5.588 -2.678 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.795 6.890 -3.449 1.00 0.00 C ATOM 725 CG2 VAL A 51 -21.440 4.810 -3.133 1.00 0.00 C ATOM 0 H VAL A 51 -24.048 7.363 -1.171 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.575 4.878 -0.640 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.547 4.982 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.816 6.679 -4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -23.717 7.394 -3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.944 7.533 -3.223 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -21.492 4.646 -4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -20.540 5.377 -2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.409 3.848 -2.621 1.00 0.00 H new ATOM 735 N ARG A 52 -20.372 5.963 -0.359 1.00 0.00 N ATOM 736 CA ARG A 52 -19.103 6.577 -0.046 1.00 0.00 C ATOM 737 C ARG A 52 -18.025 5.910 -0.873 1.00 0.00 C ATOM 738 O ARG A 52 -17.756 4.737 -0.693 1.00 0.00 O ATOM 739 CB ARG A 52 -18.784 6.385 1.434 1.00 0.00 C ATOM 740 CG ARG A 52 -17.596 7.183 1.944 1.00 0.00 C ATOM 741 CD ARG A 52 -18.010 8.569 2.409 1.00 0.00 C ATOM 742 NE ARG A 52 -18.244 9.505 1.307 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.440 9.993 0.969 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.552 9.421 1.418 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.521 10.998 0.113 1.00 0.00 N ATOM 0 H ARG A 52 -20.389 4.951 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.149 7.643 -0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.663 6.658 2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.596 5.327 1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.125 6.648 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -16.850 7.272 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -18.918 8.488 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -17.235 8.972 3.061 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.437 9.805 0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.496 8.603 2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.462 9.800 1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.672 11.397 -0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.433 11.374 -0.148 1.00 0.00 H new ATOM 759 N ILE A 53 -17.427 6.630 -1.776 1.00 0.00 N ATOM 760 CA ILE A 53 -16.364 6.064 -2.563 1.00 0.00 C ATOM 761 C ILE A 53 -15.039 6.605 -2.078 1.00 0.00 C ATOM 762 O ILE A 53 -14.739 7.795 -2.223 1.00 0.00 O ATOM 763 CB ILE A 53 -16.555 6.312 -4.099 1.00 0.00 C ATOM 764 CG1 ILE A 53 -15.391 5.717 -4.904 1.00 0.00 C ATOM 765 CG2 ILE A 53 -16.743 7.789 -4.424 1.00 0.00 C ATOM 766 CD1 ILE A 53 -15.296 4.207 -4.820 1.00 0.00 C ATOM 0 H ILE A 53 -17.652 7.602 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.383 4.982 -2.430 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.471 5.799 -4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -15.499 6.007 -5.949 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -14.457 6.151 -4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.871 7.911 -5.499 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -17.626 8.166 -3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.866 8.348 -4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -14.450 3.862 -5.414 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -15.156 3.909 -3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -16.214 3.763 -5.204 1.00 0.00 H new ATOM 778 N THR A 54 -14.255 5.750 -1.469 1.00 0.00 N ATOM 779 CA THR A 54 -13.003 6.175 -0.948 1.00 0.00 C ATOM 780 C THR A 54 -11.848 5.441 -1.618 1.00 0.00 C ATOM 781 O THR A 54 -11.483 4.326 -1.236 1.00 0.00 O ATOM 782 CB THR A 54 -12.937 5.975 0.581 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.070 6.606 1.204 1.00 0.00 O ATOM 784 CG2 THR A 54 -11.655 6.571 1.151 1.00 0.00 C ATOM 0 H THR A 54 -14.470 4.763 -1.328 1.00 0.00 H new ATOM 0 HA THR A 54 -12.909 7.239 -1.163 1.00 0.00 H new ATOM 0 HB THR A 54 -12.949 4.905 0.786 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.025 6.475 2.174 1.00 0.00 H new ATOM 0 HG21 THR A 54 -11.631 6.418 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 54 -10.793 6.083 0.696 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.623 7.639 0.935 1.00 0.00 H new ATOM 792 N VAL A 55 -11.310 6.064 -2.631 1.00 0.00 N ATOM 793 CA VAL A 55 -10.113 5.573 -3.304 1.00 0.00 C ATOM 794 C VAL A 55 -9.006 6.636 -3.224 1.00 0.00 C ATOM 795 O VAL A 55 -8.924 7.521 -4.079 1.00 0.00 O ATOM 796 CB VAL A 55 -10.377 5.218 -4.794 1.00 0.00 C ATOM 797 CG1 VAL A 55 -9.118 4.656 -5.448 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.527 4.229 -4.917 1.00 0.00 C ATOM 0 H VAL A 55 -11.682 6.929 -3.023 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.804 4.660 -2.796 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.654 6.134 -5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.326 4.415 -6.490 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.321 5.398 -5.400 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.806 3.754 -4.922 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.694 3.995 -5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.280 3.315 -4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.431 4.668 -4.495 1.00 0.00 H new