USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 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 2:sc= 0.425 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.252 X(o=-0.25,f=0.053) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0174 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -13:sc= 0.369 USER MOD Single : A 42 SER OG : rot 65:sc= 0.517 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -8.9! C(o=-8.9!,f=-12!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -6.033 -6.136 -6.271 1.00 0.00 N ATOM 48 CA ALA A 4 -7.104 -5.165 -6.250 1.00 0.00 C ATOM 49 C ALA A 4 -8.201 -5.607 -5.297 1.00 0.00 C ATOM 50 O ALA A 4 -9.196 -6.212 -5.709 1.00 0.00 O ATOM 51 CB ALA A 4 -7.667 -4.967 -7.655 1.00 0.00 C ATOM 0 HA ALA A 4 -6.704 -4.214 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.473 -4.233 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.877 -4.611 -8.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.054 -5.915 -8.029 1.00 0.00 H new ATOM 57 N TYR A 5 -7.991 -5.340 -4.026 1.00 0.00 N ATOM 58 CA TYR A 5 -8.954 -5.681 -3.002 1.00 0.00 C ATOM 59 C TYR A 5 -9.648 -4.438 -2.475 1.00 0.00 C ATOM 60 O TYR A 5 -9.007 -3.476 -2.049 1.00 0.00 O ATOM 61 CB TYR A 5 -8.287 -6.460 -1.852 1.00 0.00 C ATOM 62 CG TYR A 5 -9.189 -6.649 -0.643 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.316 -7.457 -0.707 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.912 -6.006 0.556 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.142 -7.616 0.392 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.731 -6.162 1.659 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.846 -6.966 1.571 1.00 0.00 C ATOM 68 OH TYR A 5 -11.670 -7.123 2.664 1.00 0.00 O ATOM 0 H TYR A 5 -7.150 -4.882 -3.674 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.707 -6.326 -3.455 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.976 -7.438 -2.219 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.384 -5.933 -1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.552 -7.969 -1.628 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.041 -5.372 0.628 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.016 -8.247 0.326 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.498 -5.656 2.584 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.321 -6.599 3.415 1.00 0.00 H new ATOM 78 N TYR A 6 -10.955 -4.452 -2.530 1.00 0.00 N ATOM 79 CA TYR A 6 -11.743 -3.366 -2.013 1.00 0.00 C ATOM 80 C TYR A 6 -12.493 -3.821 -0.783 1.00 0.00 C ATOM 81 O TYR A 6 -13.177 -4.842 -0.811 1.00 0.00 O ATOM 82 CB TYR A 6 -12.721 -2.848 -3.074 1.00 0.00 C ATOM 83 CG TYR A 6 -12.053 -2.128 -4.225 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.596 -2.820 -5.340 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.882 -0.752 -4.194 1.00 0.00 C ATOM 86 CE1 TYR A 6 -10.985 -2.156 -6.389 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.276 -0.084 -5.236 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.829 -0.790 -6.330 1.00 0.00 C ATOM 89 OH TYR A 6 -10.219 -0.125 -7.366 1.00 0.00 O ATOM 0 H TYR A 6 -11.500 -5.214 -2.933 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.075 -2.548 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.293 -3.688 -3.467 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.432 -2.172 -2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.720 -3.892 -5.389 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.230 -0.194 -3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.633 -2.706 -7.249 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -11.152 0.988 -5.195 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.190 0.834 -7.167 1.00 0.00 H new ATOM 99 N ASP A 7 -12.367 -3.069 0.281 1.00 0.00 N ATOM 100 CA ASP A 7 -13.039 -3.388 1.517 1.00 0.00 C ATOM 101 C ASP A 7 -14.422 -2.765 1.503 1.00 0.00 C ATOM 102 O ASP A 7 -14.572 -1.540 1.554 1.00 0.00 O ATOM 103 CB ASP A 7 -12.210 -2.904 2.717 1.00 0.00 C ATOM 104 CG ASP A 7 -12.937 -3.022 4.036 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.441 -4.112 4.340 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.958 -2.017 4.784 1.00 0.00 O ATOM 0 H ASP A 7 -11.799 -2.222 0.316 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.146 -4.468 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.286 -3.481 2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.928 -1.863 2.558 1.00 0.00 H new ATOM 111 N ILE A 8 -15.425 -3.608 1.376 1.00 0.00 N ATOM 112 CA ILE A 8 -16.789 -3.150 1.250 1.00 0.00 C ATOM 113 C ILE A 8 -17.532 -3.250 2.573 1.00 0.00 C ATOM 114 O ILE A 8 -17.349 -4.196 3.339 1.00 0.00 O ATOM 115 CB ILE A 8 -17.564 -3.948 0.163 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.791 -5.398 0.603 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.788 -3.920 -1.150 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.647 -6.204 -0.355 1.00 0.00 C ATOM 0 H ILE A 8 -15.318 -4.622 1.357 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.739 -2.104 0.948 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.537 -3.478 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.824 -5.890 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.263 -5.400 1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.335 -4.480 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.667 -2.888 -1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.807 -4.372 -1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.762 -7.219 0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.628 -5.738 -0.447 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.167 -6.235 -1.333 1.00 0.00 H new ATOM 130 N VAL A 9 -18.369 -2.278 2.830 1.00 0.00 N ATOM 131 CA VAL A 9 -19.162 -2.260 4.043 1.00 0.00 C ATOM 132 C VAL A 9 -20.611 -2.490 3.690 1.00 0.00 C ATOM 133 O VAL A 9 -21.129 -1.877 2.750 1.00 0.00 O ATOM 134 CB VAL A 9 -19.037 -0.920 4.808 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.901 -0.935 6.068 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.585 -0.638 5.160 1.00 0.00 C ATOM 0 H VAL A 9 -18.523 -1.480 2.213 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.787 -3.050 4.693 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.394 -0.122 4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.799 0.016 6.591 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.944 -1.087 5.792 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.577 -1.745 6.722 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -17.518 0.308 5.697 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -17.201 -1.441 5.789 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.994 -0.579 4.246 1.00 0.00 H new ATOM 146 N GLY A 10 -21.273 -3.358 4.433 1.00 0.00 N ATOM 147 CA GLY A 10 -22.630 -3.666 4.122 1.00 0.00 C ATOM 148 C GLY A 10 -23.586 -3.132 5.149 1.00 0.00 C ATOM 149 O GLY A 10 -23.585 -3.554 6.306 1.00 0.00 O ATOM 0 H GLY A 10 -20.889 -3.848 5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.880 -3.251 3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.747 -4.747 4.048 1.00 0.00 H new ATOM 153 N SER A 11 -24.383 -2.188 4.722 1.00 0.00 N ATOM 154 CA SER A 11 -25.384 -1.565 5.550 1.00 0.00 C ATOM 155 C SER A 11 -26.481 -1.006 4.658 1.00 0.00 C ATOM 156 O SER A 11 -26.202 -0.263 3.717 1.00 0.00 O ATOM 157 CB SER A 11 -24.762 -0.444 6.391 1.00 0.00 C ATOM 158 OG SER A 11 -23.805 -0.955 7.302 1.00 0.00 O ATOM 0 H SER A 11 -24.354 -1.823 3.770 1.00 0.00 H new ATOM 0 HA SER A 11 -25.805 -2.305 6.231 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.289 0.286 5.735 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.545 0.080 6.939 1.00 0.00 H new ATOM 0 HG SER A 11 -23.719 -1.923 7.177 1.00 0.00 H new ATOM 164 N ASP A 12 -27.716 -1.368 4.946 1.00 0.00 N ATOM 165 CA ASP A 12 -28.855 -0.905 4.168 1.00 0.00 C ATOM 166 C ASP A 12 -29.106 0.582 4.392 1.00 0.00 C ATOM 167 O ASP A 12 -29.924 1.193 3.715 1.00 0.00 O ATOM 168 CB ASP A 12 -30.107 -1.719 4.509 1.00 0.00 C ATOM 169 CG ASP A 12 -30.575 -1.492 5.924 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.818 -1.848 6.855 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.687 -0.970 6.100 1.00 0.00 O ATOM 0 H ASP A 12 -27.960 -1.987 5.719 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.623 -1.052 3.113 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.908 -1.455 3.818 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.898 -2.779 4.364 1.00 0.00 H new ATOM 176 N ASN A 13 -28.408 1.161 5.340 1.00 0.00 N ATOM 177 CA ASN A 13 -28.533 2.580 5.579 1.00 0.00 C ATOM 178 C ASN A 13 -27.283 3.331 5.161 1.00 0.00 C ATOM 179 O ASN A 13 -27.362 4.477 4.723 1.00 0.00 O ATOM 180 CB ASN A 13 -28.815 2.858 7.045 1.00 0.00 C ATOM 181 CG ASN A 13 -30.222 2.488 7.458 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.458 1.415 7.980 1.00 0.00 O ATOM 183 ND2 ASN A 13 -31.163 3.384 7.223 1.00 0.00 N ATOM 0 H ASN A 13 -27.753 0.677 5.954 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.369 2.931 4.974 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.105 2.302 7.657 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.650 3.916 7.246 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -32.130 3.188 7.482 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.923 4.272 6.783 1.00 0.00 H new ATOM 190 N ARG A 14 -26.130 2.675 5.255 1.00 0.00 N ATOM 191 CA ARG A 14 -24.858 3.321 4.937 1.00 0.00 C ATOM 192 C ARG A 14 -23.971 2.369 4.149 1.00 0.00 C ATOM 193 O ARG A 14 -23.288 1.530 4.728 1.00 0.00 O ATOM 194 CB ARG A 14 -24.125 3.743 6.230 1.00 0.00 C ATOM 195 CG ARG A 14 -24.967 4.563 7.202 1.00 0.00 C ATOM 196 CD ARG A 14 -25.410 5.881 6.596 1.00 0.00 C ATOM 197 NE ARG A 14 -24.284 6.733 6.250 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.701 7.583 7.085 1.00 0.00 C ATOM 199 NH1 ARG A 14 -24.093 7.656 8.358 1.00 0.00 N ATOM 200 NH2 ARG A 14 -22.738 8.365 6.641 1.00 0.00 N ATOM 0 H ARG A 14 -26.049 1.701 5.547 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.067 4.208 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.774 2.847 6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.242 4.321 5.958 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.844 3.987 7.498 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -24.392 4.755 8.108 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -26.004 5.687 5.703 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -26.056 6.404 7.301 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.917 6.673 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -24.846 7.056 8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -23.640 8.312 8.994 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.448 8.313 5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.282 9.023 7.274 1.00 0.00 H new ATOM 214 N TRP A 15 -23.983 2.492 2.845 1.00 0.00 N ATOM 215 CA TRP A 15 -23.192 1.618 2.008 1.00 0.00 C ATOM 216 C TRP A 15 -21.933 2.345 1.546 1.00 0.00 C ATOM 217 O TRP A 15 -21.999 3.478 1.069 1.00 0.00 O ATOM 218 CB TRP A 15 -24.025 1.143 0.812 1.00 0.00 C ATOM 219 CG TRP A 15 -23.303 0.160 -0.065 1.00 0.00 C ATOM 220 CD1 TRP A 15 -23.235 -1.192 0.107 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.545 0.451 -1.249 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.479 -1.757 -0.890 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.047 -0.773 -1.734 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.234 1.626 -1.943 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.263 -0.855 -2.878 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.457 1.539 -3.081 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.979 0.309 -3.535 1.00 0.00 C ATOM 0 H TRP A 15 -24.531 3.188 2.338 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.891 0.741 2.581 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.944 0.686 1.178 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.315 2.007 0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.707 -1.738 0.910 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.273 -2.751 -0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.595 2.583 -1.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.892 -1.804 -3.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.215 2.438 -3.629 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.370 0.276 -4.427 1.00 0.00 H new ATOM 238 N GLY A 16 -20.786 1.705 1.686 1.00 0.00 N ATOM 239 CA GLY A 16 -19.564 2.377 1.328 1.00 0.00 C ATOM 240 C GLY A 16 -18.470 1.442 0.842 1.00 0.00 C ATOM 241 O GLY A 16 -18.408 0.280 1.254 1.00 0.00 O ATOM 0 H GLY A 16 -20.681 0.752 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.777 3.108 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -19.198 2.931 2.193 1.00 0.00 H new ATOM 245 N ILE A 17 -17.612 1.953 -0.046 1.00 0.00 N ATOM 246 CA ILE A 17 -16.487 1.183 -0.583 1.00 0.00 C ATOM 247 C ILE A 17 -15.168 1.806 -0.154 1.00 0.00 C ATOM 248 O ILE A 17 -14.916 2.983 -0.425 1.00 0.00 O ATOM 249 CB ILE A 17 -16.520 1.127 -2.137 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.819 0.483 -2.625 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.311 0.358 -2.677 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.985 -0.959 -2.190 1.00 0.00 C ATOM 0 H ILE A 17 -17.677 2.904 -0.410 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.575 0.171 -0.188 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.476 2.149 -2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.664 1.064 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.851 0.531 -3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.354 0.331 -3.766 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.393 0.855 -2.362 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.324 -0.660 -2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.928 -1.348 -2.573 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.161 -1.555 -2.582 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.986 -1.013 -1.101 1.00 0.00 H new ATOM 264 N ARG A 18 -14.338 1.027 0.509 1.00 0.00 N ATOM 265 CA ARG A 18 -13.034 1.492 0.938 1.00 0.00 C ATOM 266 C ARG A 18 -11.932 0.760 0.176 1.00 0.00 C ATOM 267 O ARG A 18 -11.832 -0.458 0.242 1.00 0.00 O ATOM 268 CB ARG A 18 -12.848 1.263 2.439 1.00 0.00 C ATOM 269 CG ARG A 18 -11.514 1.765 2.974 1.00 0.00 C ATOM 270 CD ARG A 18 -11.261 1.289 4.399 1.00 0.00 C ATOM 271 NE ARG A 18 -11.010 -0.156 4.451 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.796 -0.724 4.289 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.713 0.030 4.089 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.665 -2.042 4.336 1.00 0.00 N ATOM 0 H ARG A 18 -14.545 0.061 0.764 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.971 2.560 0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.655 1.761 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.935 0.197 2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.709 1.418 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.498 2.855 2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.406 1.822 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.122 1.532 5.022 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.805 -0.772 4.621 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.798 1.046 4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.801 -0.410 3.968 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.483 -2.630 4.495 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.746 -2.468 4.213 1.00 0.00 H new ATOM 288 N HIS A 19 -11.111 1.494 -0.544 1.00 0.00 N ATOM 289 CA HIS A 19 -9.989 0.873 -1.238 1.00 0.00 C ATOM 290 C HIS A 19 -8.931 0.533 -0.231 1.00 0.00 C ATOM 291 O HIS A 19 -8.389 1.423 0.422 1.00 0.00 O ATOM 292 CB HIS A 19 -9.414 1.804 -2.316 1.00 0.00 C ATOM 293 CG HIS A 19 -8.241 1.248 -3.075 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.984 1.814 -3.042 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.151 0.190 -3.909 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.173 1.126 -3.818 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.858 0.134 -4.358 1.00 0.00 N ATOM 0 H HIS A 19 -11.191 2.503 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.337 -0.031 -1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.205 2.046 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.112 2.739 -1.844 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.950 -0.487 -4.173 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.127 1.337 -3.985 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.485 -0.561 -5.005 1.00 0.00 H new ATOM 305 N ASP A 20 -8.654 -0.750 -0.101 1.00 0.00 N ATOM 306 CA ASP A 20 -7.678 -1.230 0.848 1.00 0.00 C ATOM 307 C ASP A 20 -6.294 -0.769 0.424 1.00 0.00 C ATOM 308 O ASP A 20 -5.654 -1.386 -0.428 1.00 0.00 O ATOM 309 CB ASP A 20 -7.737 -2.757 0.919 1.00 0.00 C ATOM 310 CG ASP A 20 -7.119 -3.315 2.173 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.469 -4.380 2.090 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.318 -2.711 3.253 1.00 0.00 O ATOM 0 H ASP A 20 -9.100 -1.485 -0.651 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.896 -0.828 1.837 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.777 -3.077 0.860 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.225 -3.175 0.052 1.00 0.00 H new ATOM 388 N TYR A 27 -9.353 -11.968 1.237 1.00 0.00 N ATOM 389 CA TYR A 27 -10.405 -11.922 0.245 1.00 0.00 C ATOM 390 C TYR A 27 -10.643 -13.306 -0.302 1.00 0.00 C ATOM 391 O TYR A 27 -9.693 -14.051 -0.538 1.00 0.00 O ATOM 392 CB TYR A 27 -10.066 -10.933 -0.882 1.00 0.00 C ATOM 393 CG TYR A 27 -8.817 -11.275 -1.665 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.891 -12.016 -2.837 1.00 0.00 C ATOM 395 CD2 TYR A 27 -7.566 -10.858 -1.231 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.757 -12.333 -3.552 1.00 0.00 C ATOM 397 CE2 TYR A 27 -6.427 -11.170 -1.940 1.00 0.00 C ATOM 398 CZ TYR A 27 -6.526 -11.908 -3.101 1.00 0.00 C ATOM 399 OH TYR A 27 -5.390 -12.220 -3.818 1.00 0.00 O ATOM 0 HA TYR A 27 -11.319 -11.567 0.720 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.909 -10.885 -1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.948 -9.938 -0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.854 -12.350 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.484 -10.280 -0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.832 -12.911 -4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.461 -10.838 -1.589 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.605 -11.846 -3.366 1.00 0.00 H new ATOM 409 N SER A 28 -11.897 -13.669 -0.483 1.00 0.00 N ATOM 410 CA SER A 28 -12.205 -14.977 -1.002 1.00 0.00 C ATOM 411 C SER A 28 -11.701 -15.126 -2.454 1.00 0.00 C ATOM 412 O SER A 28 -11.183 -16.171 -2.842 1.00 0.00 O ATOM 413 CB SER A 28 -13.708 -15.239 -0.937 1.00 0.00 C ATOM 414 OG SER A 28 -14.196 -15.058 0.378 1.00 0.00 O ATOM 0 H SER A 28 -12.706 -13.082 -0.280 1.00 0.00 H new ATOM 0 HA SER A 28 -11.694 -15.714 -0.383 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.228 -14.565 -1.618 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.919 -16.255 -1.271 1.00 0.00 H new ATOM 0 HG SER A 28 -15.161 -15.229 0.395 1.00 0.00 H new ATOM 420 N SER A 29 -11.875 -14.063 -3.242 1.00 0.00 N ATOM 421 CA SER A 29 -11.432 -14.035 -4.626 1.00 0.00 C ATOM 422 C SER A 29 -11.589 -12.625 -5.189 1.00 0.00 C ATOM 423 O SER A 29 -12.372 -11.827 -4.658 1.00 0.00 O ATOM 424 CB SER A 29 -12.225 -15.040 -5.480 1.00 0.00 C ATOM 425 OG SER A 29 -11.767 -15.034 -6.822 1.00 0.00 O ATOM 0 H SER A 29 -12.327 -13.202 -2.934 1.00 0.00 H new ATOM 0 HA SER A 29 -10.381 -14.321 -4.658 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.122 -16.041 -5.061 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.286 -14.790 -5.452 1.00 0.00 H new ATOM 0 HG SER A 29 -12.283 -15.681 -7.347 1.00 0.00 H new ATOM 431 N LYS A 30 -10.853 -12.323 -6.255 1.00 0.00 N ATOM 432 CA LYS A 30 -10.921 -11.014 -6.894 1.00 0.00 C ATOM 433 C LYS A 30 -12.319 -10.783 -7.461 1.00 0.00 C ATOM 434 O LYS A 30 -12.915 -9.725 -7.258 1.00 0.00 O ATOM 435 CB LYS A 30 -9.896 -10.914 -8.026 1.00 0.00 C ATOM 436 CG LYS A 30 -9.816 -9.532 -8.655 1.00 0.00 C ATOM 437 CD LYS A 30 -8.854 -9.510 -9.821 1.00 0.00 C ATOM 438 CE LYS A 30 -8.748 -8.117 -10.434 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.841 -8.093 -11.617 1.00 0.00 N ATOM 0 H LYS A 30 -10.200 -12.971 -6.696 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.699 -10.255 -6.144 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.913 -11.186 -7.640 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.148 -11.641 -8.798 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.806 -9.227 -8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.498 -8.808 -7.905 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.869 -9.837 -9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.185 -10.218 -10.580 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.740 -7.776 -10.731 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.382 -7.418 -9.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.798 -7.128 -12.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.888 -8.394 -11.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.203 -8.741 -12.346 1.00 0.00 H new ATOM 453 N GLU A 31 -12.850 -11.797 -8.151 1.00 0.00 N ATOM 454 CA GLU A 31 -14.164 -11.698 -8.752 1.00 0.00 C ATOM 455 C GLU A 31 -15.215 -11.608 -7.682 1.00 0.00 C ATOM 456 O GLU A 31 -16.153 -10.881 -7.822 1.00 0.00 O ATOM 457 CB GLU A 31 -14.439 -12.880 -9.674 1.00 0.00 C ATOM 458 CG GLU A 31 -14.575 -14.205 -8.952 1.00 0.00 C ATOM 459 CD GLU A 31 -14.626 -15.385 -9.893 1.00 0.00 C ATOM 460 OE1 GLU A 31 -13.553 -15.776 -10.402 1.00 0.00 O ATOM 461 OE2 GLU A 31 -15.719 -15.927 -10.112 1.00 0.00 O ATOM 0 H GLU A 31 -12.383 -12.691 -8.302 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.196 -10.791 -9.356 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.355 -12.687 -10.233 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.631 -12.956 -10.402 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.735 -14.328 -8.268 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.481 -14.191 -8.345 1.00 0.00 H new ATOM 468 N ALA A 32 -15.014 -12.330 -6.583 1.00 0.00 N ATOM 469 CA ALA A 32 -15.971 -12.328 -5.488 1.00 0.00 C ATOM 470 C ALA A 32 -16.110 -10.941 -4.898 1.00 0.00 C ATOM 471 O ALA A 32 -17.202 -10.519 -4.532 1.00 0.00 O ATOM 472 CB ALA A 32 -15.552 -13.297 -4.411 1.00 0.00 C ATOM 0 H ALA A 32 -14.198 -12.922 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.936 -12.639 -5.889 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.282 -13.279 -3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.497 -14.303 -4.828 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.574 -13.010 -4.024 1.00 0.00 H new ATOM 478 N ALA A 33 -14.997 -10.225 -4.819 1.00 0.00 N ATOM 479 CA ALA A 33 -15.011 -8.892 -4.275 1.00 0.00 C ATOM 480 C ALA A 33 -15.745 -7.950 -5.209 1.00 0.00 C ATOM 481 O ALA A 33 -16.661 -7.259 -4.793 1.00 0.00 O ATOM 482 CB ALA A 33 -13.593 -8.398 -4.024 1.00 0.00 C ATOM 0 H ALA A 33 -14.081 -10.551 -5.126 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.537 -8.915 -3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.627 -7.389 -3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.096 -9.062 -3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.039 -8.389 -4.963 1.00 0.00 H new ATOM 488 N PHE A 34 -15.358 -7.947 -6.485 1.00 0.00 N ATOM 489 CA PHE A 34 -16.017 -7.089 -7.469 1.00 0.00 C ATOM 490 C PHE A 34 -17.478 -7.473 -7.685 1.00 0.00 C ATOM 491 O PHE A 34 -18.350 -6.604 -7.737 1.00 0.00 O ATOM 492 CB PHE A 34 -15.266 -7.094 -8.795 1.00 0.00 C ATOM 493 CG PHE A 34 -13.960 -6.381 -8.729 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.775 -7.088 -8.682 1.00 0.00 C ATOM 495 CD2 PHE A 34 -13.919 -4.999 -8.704 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.565 -6.438 -8.615 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.704 -4.337 -8.638 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.525 -5.065 -8.593 1.00 0.00 C ATOM 0 H PHE A 34 -14.602 -8.521 -6.858 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.000 -6.078 -7.062 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.095 -8.125 -9.105 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.888 -6.630 -9.560 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.799 -8.168 -8.698 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.838 -4.433 -8.736 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.647 -7.006 -8.580 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.675 -3.258 -8.622 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.576 -4.553 -8.541 1.00 0.00 H new ATOM 508 N GLU A 35 -17.734 -8.765 -7.803 1.00 0.00 N ATOM 509 CA GLU A 35 -19.073 -9.277 -8.022 1.00 0.00 C ATOM 510 C GLU A 35 -20.003 -8.842 -6.905 1.00 0.00 C ATOM 511 O GLU A 35 -21.045 -8.238 -7.150 1.00 0.00 O ATOM 512 CB GLU A 35 -19.057 -10.805 -8.120 1.00 0.00 C ATOM 513 CG GLU A 35 -20.429 -11.410 -8.350 1.00 0.00 C ATOM 514 CD GLU A 35 -20.403 -12.917 -8.414 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.487 -13.463 -9.530 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.300 -13.554 -7.344 1.00 0.00 O ATOM 0 H GLU A 35 -17.017 -9.488 -7.749 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.440 -8.868 -8.963 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.396 -11.102 -8.934 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.636 -11.216 -7.202 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.098 -11.097 -7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.842 -11.019 -9.280 1.00 0.00 H new ATOM 523 N ALA A 36 -19.608 -9.121 -5.679 1.00 0.00 N ATOM 524 CA ALA A 36 -20.416 -8.755 -4.530 1.00 0.00 C ATOM 525 C ALA A 36 -20.518 -7.244 -4.379 1.00 0.00 C ATOM 526 O ALA A 36 -21.583 -6.715 -4.065 1.00 0.00 O ATOM 527 CB ALA A 36 -19.865 -9.369 -3.266 1.00 0.00 C ATOM 0 H ALA A 36 -18.736 -9.598 -5.452 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.419 -9.147 -4.700 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.488 -9.080 -2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.862 -10.455 -3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.846 -9.016 -3.104 1.00 0.00 H new ATOM 533 N ALA A 37 -19.404 -6.552 -4.607 1.00 0.00 N ATOM 534 CA ALA A 37 -19.365 -5.103 -4.487 1.00 0.00 C ATOM 535 C ALA A 37 -20.335 -4.433 -5.453 1.00 0.00 C ATOM 536 O ALA A 37 -21.141 -3.597 -5.047 1.00 0.00 O ATOM 537 CB ALA A 37 -17.951 -4.588 -4.705 1.00 0.00 C ATOM 0 H ALA A 37 -18.516 -6.976 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.679 -4.846 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.941 -3.502 -4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.286 -5.023 -3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.611 -4.870 -5.702 1.00 0.00 H new ATOM 543 N CYS A 38 -20.267 -4.809 -6.729 1.00 0.00 N ATOM 544 CA CYS A 38 -21.153 -4.231 -7.725 1.00 0.00 C ATOM 545 C CYS A 38 -22.604 -4.638 -7.470 1.00 0.00 C ATOM 546 O CYS A 38 -23.529 -3.837 -7.651 1.00 0.00 O ATOM 547 CB CYS A 38 -20.726 -4.600 -9.146 1.00 0.00 C ATOM 548 SG CYS A 38 -20.719 -6.369 -9.509 1.00 0.00 S ATOM 0 H CYS A 38 -19.614 -5.504 -7.090 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.081 -3.147 -7.633 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.394 -4.103 -9.850 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.726 -4.205 -9.322 1.00 0.00 H new ATOM 0 HG CYS A 38 -20.823 -7.040 -8.400 1.00 0.00 H new ATOM 554 N ALA A 39 -22.797 -5.891 -7.044 1.00 0.00 N ATOM 555 CA ALA A 39 -24.123 -6.402 -6.744 1.00 0.00 C ATOM 556 C ALA A 39 -24.761 -5.606 -5.614 1.00 0.00 C ATOM 557 O ALA A 39 -25.910 -5.171 -5.711 1.00 0.00 O ATOM 558 CB ALA A 39 -24.055 -7.880 -6.381 1.00 0.00 C ATOM 0 H ALA A 39 -22.045 -6.565 -6.902 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.742 -6.292 -7.634 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.057 -8.247 -6.159 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.640 -8.442 -7.218 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.419 -8.011 -5.506 1.00 0.00 H new ATOM 564 N ALA A 40 -23.998 -5.406 -4.549 1.00 0.00 N ATOM 565 CA ALA A 40 -24.458 -4.630 -3.407 1.00 0.00 C ATOM 566 C ALA A 40 -24.689 -3.178 -3.794 1.00 0.00 C ATOM 567 O ALA A 40 -25.629 -2.548 -3.323 1.00 0.00 O ATOM 568 CB ALA A 40 -23.466 -4.730 -2.260 1.00 0.00 C ATOM 0 H ALA A 40 -23.051 -5.773 -4.452 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.410 -5.045 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.827 -4.144 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.361 -5.773 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.498 -4.346 -2.582 1.00 0.00 H new ATOM 574 N ALA A 41 -23.828 -2.659 -4.666 1.00 0.00 N ATOM 575 CA ALA A 41 -23.938 -1.281 -5.133 1.00 0.00 C ATOM 576 C ALA A 41 -25.241 -1.060 -5.861 1.00 0.00 C ATOM 577 O ALA A 41 -25.886 -0.024 -5.691 1.00 0.00 O ATOM 578 CB ALA A 41 -22.770 -0.934 -6.043 1.00 0.00 C ATOM 0 H ALA A 41 -23.044 -3.175 -5.064 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.915 -0.628 -4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.867 0.097 -6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.835 -1.049 -5.495 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.770 -1.601 -6.905 1.00 0.00 H new ATOM 584 N SER A 42 -25.638 -2.035 -6.665 1.00 0.00 N ATOM 585 CA SER A 42 -26.875 -1.931 -7.395 1.00 0.00 C ATOM 586 C SER A 42 -28.051 -1.812 -6.425 1.00 0.00 C ATOM 587 O SER A 42 -28.926 -0.965 -6.591 1.00 0.00 O ATOM 588 CB SER A 42 -27.070 -3.143 -8.296 1.00 0.00 C ATOM 589 OG SER A 42 -26.002 -3.271 -9.218 1.00 0.00 O ATOM 0 H SER A 42 -25.119 -2.899 -6.822 1.00 0.00 H new ATOM 0 HA SER A 42 -26.832 -1.037 -8.017 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.139 -4.045 -7.688 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.012 -3.050 -8.837 1.00 0.00 H new ATOM 0 HG SER A 42 -25.171 -3.456 -8.732 1.00 0.00 H new ATOM 595 N ASN A 43 -28.043 -2.668 -5.401 1.00 0.00 N ATOM 596 CA ASN A 43 -29.076 -2.660 -4.366 1.00 0.00 C ATOM 597 C ASN A 43 -29.053 -1.351 -3.595 1.00 0.00 C ATOM 598 O ASN A 43 -30.101 -0.790 -3.274 1.00 0.00 O ATOM 599 CB ASN A 43 -28.880 -3.833 -3.394 1.00 0.00 C ATOM 600 CG ASN A 43 -29.886 -3.829 -2.244 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.048 -3.466 -2.414 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.431 -4.218 -1.059 1.00 0.00 N ATOM 0 H ASN A 43 -27.326 -3.381 -5.267 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.043 -2.765 -4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.967 -4.771 -3.943 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.870 -3.795 -2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.053 -4.222 -0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.460 -4.513 -0.957 1.00 0.00 H new ATOM 609 N ALA A 44 -27.852 -0.868 -3.302 1.00 0.00 N ATOM 610 CA ALA A 44 -27.692 0.346 -2.536 1.00 0.00 C ATOM 611 C ALA A 44 -28.374 1.521 -3.217 1.00 0.00 C ATOM 612 O ALA A 44 -29.224 2.168 -2.634 1.00 0.00 O ATOM 613 CB ALA A 44 -26.218 0.648 -2.330 1.00 0.00 C ATOM 0 H ALA A 44 -26.976 -1.306 -3.588 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.165 0.195 -1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.112 1.566 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.749 -0.176 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.733 0.772 -3.298 1.00 0.00 H new ATOM 619 N ILE A 45 -28.054 1.734 -4.469 1.00 0.00 N ATOM 620 CA ILE A 45 -28.639 2.833 -5.223 1.00 0.00 C ATOM 621 C ILE A 45 -30.127 2.588 -5.431 1.00 0.00 C ATOM 622 O ILE A 45 -30.938 3.511 -5.386 1.00 0.00 O ATOM 623 CB ILE A 45 -27.933 3.023 -6.575 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.431 3.220 -6.358 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.523 4.221 -7.326 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.619 3.198 -7.636 1.00 0.00 C ATOM 0 H ILE A 45 -27.391 1.164 -4.995 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.505 3.749 -4.647 1.00 0.00 H new ATOM 0 HB ILE A 45 -28.089 2.129 -7.179 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.269 4.172 -5.852 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.064 2.439 -5.692 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.011 4.340 -8.281 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.585 4.052 -7.503 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.393 5.124 -6.730 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.565 3.344 -7.400 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.750 2.237 -8.134 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -25.957 3.997 -8.296 1.00 0.00 H new ATOM 638 N LYS A 46 -30.468 1.327 -5.648 1.00 0.00 N ATOM 639 CA LYS A 46 -31.849 0.922 -5.873 1.00 0.00 C ATOM 640 C LYS A 46 -32.746 1.271 -4.675 1.00 0.00 C ATOM 641 O LYS A 46 -33.865 1.746 -4.849 1.00 0.00 O ATOM 642 CB LYS A 46 -31.918 -0.584 -6.155 1.00 0.00 C ATOM 643 CG LYS A 46 -33.308 -1.096 -6.493 1.00 0.00 C ATOM 644 CD LYS A 46 -33.285 -2.582 -6.810 1.00 0.00 C ATOM 645 CE LYS A 46 -34.669 -3.091 -7.161 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.662 -4.542 -7.487 1.00 0.00 N ATOM 0 H LYS A 46 -29.799 0.558 -5.673 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.218 1.472 -6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.247 -0.818 -6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.548 -1.122 -5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.980 -0.911 -5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.703 -0.546 -7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.605 -2.768 -7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.899 -3.133 -5.953 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -35.345 -2.910 -6.325 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -35.057 -2.530 -8.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -35.627 -4.850 -7.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.037 -4.712 -8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -34.316 -5.080 -6.667 1.00 0.00 H new ATOM 660 N PHE A 47 -32.254 1.019 -3.467 1.00 0.00 N ATOM 661 CA PHE A 47 -33.042 1.269 -2.263 1.00 0.00 C ATOM 662 C PHE A 47 -32.795 2.676 -1.690 1.00 0.00 C ATOM 663 O PHE A 47 -33.424 3.072 -0.713 1.00 0.00 O ATOM 664 CB PHE A 47 -32.757 0.195 -1.207 1.00 0.00 C ATOM 665 CG PHE A 47 -33.827 0.080 -0.139 1.00 0.00 C ATOM 666 CD1 PHE A 47 -35.052 -0.492 -0.435 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.603 0.537 1.152 1.00 0.00 C ATOM 668 CE1 PHE A 47 -36.031 -0.607 0.534 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.575 0.425 2.122 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.791 -0.146 1.815 1.00 0.00 C ATOM 0 H PHE A 47 -31.321 0.645 -3.295 1.00 0.00 H new ATOM 0 HA PHE A 47 -34.094 1.219 -2.544 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.649 -0.769 -1.704 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.803 0.415 -0.728 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -35.245 -0.853 -1.435 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.653 0.987 1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.982 -1.057 0.291 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.384 0.784 3.122 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.555 -0.233 2.574 1.00 0.00 H new ATOM 680 N GLY A 48 -31.886 3.421 -2.300 1.00 0.00 N ATOM 681 CA GLY A 48 -31.590 4.771 -1.818 1.00 0.00 C ATOM 682 C GLY A 48 -30.568 4.785 -0.703 1.00 0.00 C ATOM 683 O GLY A 48 -30.496 5.733 0.078 1.00 0.00 O ATOM 0 H GLY A 48 -31.347 3.126 -3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.224 5.376 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.511 5.236 -1.466 1.00 0.00 H new ATOM 687 N HIS A 49 -29.787 3.735 -0.633 1.00 0.00 N ATOM 688 CA HIS A 49 -28.737 3.606 0.361 1.00 0.00 C ATOM 689 C HIS A 49 -27.671 4.652 0.108 1.00 0.00 C ATOM 690 O HIS A 49 -27.272 4.865 -1.039 1.00 0.00 O ATOM 691 CB HIS A 49 -28.097 2.211 0.276 1.00 0.00 C ATOM 692 CG HIS A 49 -29.009 1.077 0.607 1.00 0.00 C ATOM 693 ND1 HIS A 49 -28.600 -0.246 0.620 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.314 1.061 0.913 1.00 0.00 C ATOM 695 CE1 HIS A 49 -29.625 -1.015 0.923 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.672 -0.251 1.106 1.00 0.00 N ATOM 0 H HIS A 49 -29.858 2.938 -1.266 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.170 3.746 1.351 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.712 2.065 -0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.242 2.178 0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.963 1.920 0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -29.605 -2.092 1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.606 -0.578 1.353 1.00 0.00 H new ATOM 704 N GLU A 50 -27.220 5.313 1.167 1.00 0.00 N ATOM 705 CA GLU A 50 -26.183 6.320 1.038 1.00 0.00 C ATOM 706 C GLU A 50 -24.931 5.692 0.443 1.00 0.00 C ATOM 707 O GLU A 50 -24.502 4.627 0.883 1.00 0.00 O ATOM 708 CB GLU A 50 -25.850 6.921 2.397 1.00 0.00 C ATOM 709 CG GLU A 50 -24.832 8.058 2.326 1.00 0.00 C ATOM 710 CD GLU A 50 -24.205 8.373 3.664 1.00 0.00 C ATOM 711 OE1 GLU A 50 -24.778 9.160 4.426 1.00 0.00 O ATOM 712 OE2 GLU A 50 -23.109 7.823 3.955 1.00 0.00 O ATOM 0 H GLU A 50 -27.556 5.168 2.119 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.546 7.111 0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.766 7.292 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.463 6.137 3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -24.048 7.793 1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.321 8.953 1.940 1.00 0.00 H new ATOM 719 N VAL A 51 -24.354 6.351 -0.547 1.00 0.00 N ATOM 720 CA VAL A 51 -23.162 5.847 -1.203 1.00 0.00 C ATOM 721 C VAL A 51 -21.918 6.613 -0.746 1.00 0.00 C ATOM 722 O VAL A 51 -21.832 7.832 -0.895 1.00 0.00 O ATOM 723 CB VAL A 51 -23.291 5.922 -2.758 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.659 7.333 -3.214 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.001 5.463 -3.432 1.00 0.00 C ATOM 0 H VAL A 51 -24.694 7.240 -0.915 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.055 4.801 -0.917 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.095 5.249 -3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.742 7.354 -4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.613 7.621 -2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.885 8.032 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.114 5.524 -4.514 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.178 6.104 -3.117 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.788 4.433 -3.147 1.00 0.00 H new ATOM 735 N ARG A 52 -20.972 5.900 -0.167 1.00 0.00 N ATOM 736 CA ARG A 52 -19.733 6.507 0.276 1.00 0.00 C ATOM 737 C ARG A 52 -18.570 5.907 -0.500 1.00 0.00 C ATOM 738 O ARG A 52 -18.316 4.705 -0.420 1.00 0.00 O ATOM 739 CB ARG A 52 -19.527 6.262 1.770 1.00 0.00 C ATOM 740 CG ARG A 52 -18.522 7.193 2.436 1.00 0.00 C ATOM 741 CD ARG A 52 -19.070 8.613 2.559 1.00 0.00 C ATOM 742 NE ARG A 52 -18.799 9.417 1.360 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.743 9.956 0.576 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.030 9.732 0.824 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.391 10.705 -0.470 1.00 0.00 N ATOM 0 H ARG A 52 -21.038 4.897 0.008 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.782 7.581 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.487 6.364 2.277 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.198 5.233 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -18.272 6.812 3.426 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.599 7.207 1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -20.145 8.572 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.626 9.098 3.428 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.824 9.576 1.106 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.303 9.148 1.614 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.744 10.145 0.224 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.404 10.867 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.108 11.116 -1.068 1.00 0.00 H new ATOM 759 N ILE A 53 -17.864 6.730 -1.244 1.00 0.00 N ATOM 760 CA ILE A 53 -16.755 6.252 -2.017 1.00 0.00 C ATOM 761 C ILE A 53 -15.469 6.698 -1.366 1.00 0.00 C ATOM 762 O ILE A 53 -15.171 7.895 -1.323 1.00 0.00 O ATOM 763 CB ILE A 53 -16.814 6.796 -3.467 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.135 6.390 -4.132 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.625 6.289 -4.283 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.349 7.011 -5.495 1.00 0.00 C ATOM 0 H ILE A 53 -18.043 7.731 -1.325 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.800 5.164 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.762 7.884 -3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.164 5.305 -4.229 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.961 6.674 -3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.686 6.683 -5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.697 6.623 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.644 5.200 -4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.304 6.677 -5.901 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.354 8.097 -5.403 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.544 6.707 -6.164 1.00 0.00 H new ATOM 778 N THR A 54 -14.730 5.763 -0.820 1.00 0.00 N ATOM 779 CA THR A 54 -13.466 6.080 -0.239 1.00 0.00 C ATOM 780 C THR A 54 -12.402 5.166 -0.818 1.00 0.00 C ATOM 781 O THR A 54 -12.169 4.061 -0.333 1.00 0.00 O ATOM 782 CB THR A 54 -13.506 5.935 1.297 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.594 6.714 1.814 1.00 0.00 O ATOM 784 CG2 THR A 54 -12.201 6.416 1.927 1.00 0.00 C ATOM 0 H THR A 54 -14.990 4.778 -0.770 1.00 0.00 H new ATOM 0 HA THR A 54 -13.228 7.118 -0.472 1.00 0.00 H new ATOM 0 HB THR A 54 -13.641 4.882 1.543 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.626 6.625 2.789 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.256 6.303 3.010 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.371 5.823 1.542 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.043 7.466 1.680 1.00 0.00 H new ATOM 792 N VAL A 55 -11.762 5.628 -1.858 1.00 0.00 N ATOM 793 CA VAL A 55 -10.715 4.853 -2.500 1.00 0.00 C ATOM 794 C VAL A 55 -9.416 5.664 -2.680 1.00 0.00 C ATOM 795 O VAL A 55 -9.212 6.316 -3.696 1.00 0.00 O ATOM 796 CB VAL A 55 -11.187 4.254 -3.871 1.00 0.00 C ATOM 797 CG1 VAL A 55 -12.302 3.232 -3.659 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.668 5.351 -4.813 1.00 0.00 C ATOM 0 H VAL A 55 -11.941 6.537 -2.285 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.495 4.023 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.330 3.756 -4.325 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -12.614 2.829 -4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.938 2.422 -3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -13.151 3.715 -3.175 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.989 4.907 -5.755 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.505 5.880 -4.358 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.855 6.052 -5.001 1.00 0.00 H new