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 180:sc= -0.0282 USER MOD Single : A 13 ASN : amide:sc= -1.03 K(o=-1,f=-0.014) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) 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=-0.00623 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -1:sc= 0.00627 USER MOD Single : A 42 SER OG : rot 66:sc= 0.583 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -1.98 K(o=-2,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.740 -6.213 -6.483 1.00 0.00 N ATOM 48 CA ALA A 4 -6.676 -5.108 -6.434 1.00 0.00 C ATOM 49 C ALA A 4 -7.905 -5.511 -5.633 1.00 0.00 C ATOM 50 O ALA A 4 -8.869 -6.050 -6.178 1.00 0.00 O ATOM 51 CB ALA A 4 -7.066 -4.665 -7.835 1.00 0.00 C ATOM 0 HA ALA A 4 -6.195 -4.263 -5.941 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.769 -3.835 -7.771 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.176 -4.346 -8.377 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.533 -5.496 -8.363 1.00 0.00 H new ATOM 57 N TYR A 5 -7.849 -5.290 -4.336 1.00 0.00 N ATOM 58 CA TYR A 5 -8.938 -5.665 -3.460 1.00 0.00 C ATOM 59 C TYR A 5 -9.615 -4.451 -2.860 1.00 0.00 C ATOM 60 O TYR A 5 -8.958 -3.508 -2.411 1.00 0.00 O ATOM 61 CB TYR A 5 -8.451 -6.598 -2.354 1.00 0.00 C ATOM 62 CG TYR A 5 -9.547 -7.069 -1.410 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.476 -8.020 -1.813 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.642 -6.570 -0.116 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.465 -8.462 -0.957 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.633 -7.006 0.744 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.541 -7.953 0.320 1.00 0.00 C ATOM 68 OH TYR A 5 -12.524 -8.399 1.177 1.00 0.00 O ATOM 0 H TYR A 5 -7.058 -4.851 -3.865 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.673 -6.194 -4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.980 -7.469 -2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.682 -6.087 -1.774 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.424 -8.421 -2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.931 -5.831 0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.176 -9.204 -1.288 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.696 -6.606 1.745 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.439 -7.941 2.039 1.00 0.00 H new ATOM 78 N TYR A 6 -10.923 -4.470 -2.880 1.00 0.00 N ATOM 79 CA TYR A 6 -11.709 -3.422 -2.290 1.00 0.00 C ATOM 80 C TYR A 6 -12.505 -3.979 -1.133 1.00 0.00 C ATOM 81 O TYR A 6 -13.139 -5.025 -1.255 1.00 0.00 O ATOM 82 CB TYR A 6 -12.648 -2.803 -3.329 1.00 0.00 C ATOM 83 CG TYR A 6 -11.929 -2.053 -4.426 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.435 -2.714 -5.543 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.749 -0.682 -4.344 1.00 0.00 C ATOM 86 CE1 TYR A 6 -10.777 -2.028 -6.545 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.095 0.011 -5.339 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.611 -0.664 -6.435 1.00 0.00 C ATOM 89 OH TYR A 6 -9.955 0.030 -7.420 1.00 0.00 O ATOM 0 H TYR A 6 -11.473 -5.215 -3.307 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.041 -2.641 -1.926 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.252 -3.593 -3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.335 -2.123 -2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.568 -3.782 -5.630 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.128 -0.147 -3.486 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.396 -2.555 -7.407 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -10.963 1.080 -5.259 1.00 0.00 H new ATOM 0 HH TYR A 6 -9.927 0.981 -7.186 1.00 0.00 H new ATOM 99 N ASP A 7 -12.446 -3.302 -0.014 1.00 0.00 N ATOM 100 CA ASP A 7 -13.189 -3.704 1.158 1.00 0.00 C ATOM 101 C ASP A 7 -14.534 -3.011 1.167 1.00 0.00 C ATOM 102 O ASP A 7 -14.608 -1.785 1.229 1.00 0.00 O ATOM 103 CB ASP A 7 -12.413 -3.375 2.430 1.00 0.00 C ATOM 104 CG ASP A 7 -13.124 -3.831 3.691 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.346 -5.051 3.839 1.00 0.00 O ATOM 106 OD2 ASP A 7 -13.436 -2.974 4.553 1.00 0.00 O ATOM 0 H ASP A 7 -11.885 -2.460 0.112 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.341 -4.783 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.431 -3.846 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.248 -2.299 2.481 1.00 0.00 H new ATOM 111 N ILE A 8 -15.588 -3.781 1.085 1.00 0.00 N ATOM 112 CA ILE A 8 -16.919 -3.215 1.019 1.00 0.00 C ATOM 113 C ILE A 8 -17.633 -3.410 2.326 1.00 0.00 C ATOM 114 O ILE A 8 -17.634 -4.510 2.892 1.00 0.00 O ATOM 115 CB ILE A 8 -17.791 -3.860 -0.081 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.016 -4.048 -1.385 1.00 0.00 C ATOM 117 CG2 ILE A 8 -19.059 -3.049 -0.317 1.00 0.00 C ATOM 118 CD1 ILE A 8 -16.272 -5.367 -1.476 1.00 0.00 C ATOM 0 H ILE A 8 -15.555 -4.800 1.062 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.783 -2.158 0.790 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.077 -4.850 0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.710 -3.976 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.302 -3.232 -1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -19.655 -3.524 -1.096 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.638 -3.002 0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -18.792 -2.039 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.748 -5.424 -2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.551 -5.435 -0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.982 -6.191 -1.402 1.00 0.00 H new ATOM 130 N VAL A 9 -18.238 -2.366 2.800 1.00 0.00 N ATOM 131 CA VAL A 9 -19.018 -2.440 4.001 1.00 0.00 C ATOM 132 C VAL A 9 -20.485 -2.444 3.623 1.00 0.00 C ATOM 133 O VAL A 9 -20.942 -1.603 2.838 1.00 0.00 O ATOM 134 CB VAL A 9 -18.706 -1.284 4.992 1.00 0.00 C ATOM 135 CG1 VAL A 9 -17.298 -1.430 5.546 1.00 0.00 C ATOM 136 CG2 VAL A 9 -18.872 0.077 4.329 1.00 0.00 C ATOM 0 H VAL A 9 -18.207 -1.442 2.370 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.758 -3.361 4.523 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.420 -1.346 5.813 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -17.093 -0.614 6.239 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -17.210 -2.381 6.070 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -16.580 -1.400 4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -18.646 0.863 5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -18.190 0.155 3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -19.899 0.189 3.980 1.00 0.00 H new ATOM 146 N GLY A 10 -21.215 -3.396 4.158 1.00 0.00 N ATOM 147 CA GLY A 10 -22.583 -3.546 3.773 1.00 0.00 C ATOM 148 C GLY A 10 -23.535 -3.226 4.876 1.00 0.00 C ATOM 149 O GLY A 10 -23.567 -3.897 5.908 1.00 0.00 O ATOM 0 H GLY A 10 -20.882 -4.066 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.789 -2.897 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.751 -4.570 3.440 1.00 0.00 H new ATOM 153 N SER A 11 -24.290 -2.183 4.674 1.00 0.00 N ATOM 154 CA SER A 11 -25.305 -1.770 5.596 1.00 0.00 C ATOM 155 C SER A 11 -26.401 -1.053 4.829 1.00 0.00 C ATOM 156 O SER A 11 -26.122 -0.296 3.904 1.00 0.00 O ATOM 157 CB SER A 11 -24.711 -0.870 6.685 1.00 0.00 C ATOM 158 OG SER A 11 -23.711 -1.564 7.426 1.00 0.00 O ATOM 0 H SER A 11 -24.214 -1.587 3.849 1.00 0.00 H new ATOM 0 HA SER A 11 -25.729 -2.643 6.092 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.280 0.022 6.231 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.501 -0.535 7.357 1.00 0.00 H new ATOM 0 HG SER A 11 -23.344 -0.971 8.115 1.00 0.00 H new ATOM 164 N ASP A 12 -27.636 -1.298 5.202 1.00 0.00 N ATOM 165 CA ASP A 12 -28.775 -0.706 4.514 1.00 0.00 C ATOM 166 C ASP A 12 -28.905 0.788 4.776 1.00 0.00 C ATOM 167 O ASP A 12 -29.796 1.426 4.257 1.00 0.00 O ATOM 168 CB ASP A 12 -30.084 -1.439 4.843 1.00 0.00 C ATOM 169 CG ASP A 12 -30.461 -1.382 6.306 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.883 -2.155 7.104 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.355 -0.588 6.661 1.00 0.00 O ATOM 0 H ASP A 12 -27.885 -1.906 5.982 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.582 -0.827 3.448 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.891 -1.006 4.252 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.992 -2.482 4.541 1.00 0.00 H new ATOM 176 N ASN A 13 -28.046 1.343 5.598 1.00 0.00 N ATOM 177 CA ASN A 13 -28.085 2.780 5.802 1.00 0.00 C ATOM 178 C ASN A 13 -26.898 3.437 5.141 1.00 0.00 C ATOM 179 O ASN A 13 -26.996 4.556 4.628 1.00 0.00 O ATOM 180 CB ASN A 13 -28.054 3.105 7.285 1.00 0.00 C ATOM 181 CG ASN A 13 -29.286 2.647 8.039 1.00 0.00 C ATOM 182 OD1 ASN A 13 -29.215 2.314 9.221 1.00 0.00 O ATOM 183 ND2 ASN A 13 -30.424 2.631 7.372 1.00 0.00 N ATOM 0 H ASN A 13 -27.330 0.843 6.125 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.008 3.157 5.361 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.174 2.641 7.730 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -27.944 4.182 7.409 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -31.283 2.336 7.836 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.445 2.914 6.392 1.00 0.00 H new ATOM 190 N ARG A 14 -25.785 2.734 5.129 1.00 0.00 N ATOM 191 CA ARG A 14 -24.586 3.258 4.544 1.00 0.00 C ATOM 192 C ARG A 14 -23.825 2.150 3.844 1.00 0.00 C ATOM 193 O ARG A 14 -23.516 1.124 4.450 1.00 0.00 O ATOM 194 CB ARG A 14 -23.722 3.887 5.614 1.00 0.00 C ATOM 195 CG ARG A 14 -22.797 4.962 5.100 1.00 0.00 C ATOM 196 CD ARG A 14 -21.917 5.478 6.207 1.00 0.00 C ATOM 197 NE ARG A 14 -21.231 6.707 5.835 1.00 0.00 N ATOM 198 CZ ARG A 14 -20.153 7.186 6.445 1.00 0.00 C ATOM 199 NH1 ARG A 14 -19.542 6.475 7.392 1.00 0.00 N ATOM 200 NH2 ARG A 14 -19.679 8.373 6.103 1.00 0.00 N ATOM 0 H ARG A 14 -25.694 1.797 5.521 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.851 4.021 3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -24.366 4.313 6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.128 3.108 6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.181 4.564 4.294 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.381 5.781 4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -22.521 5.656 7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.181 4.718 6.468 1.00 0.00 H new ATOM 0 HE ARG A 14 -21.605 7.239 5.049 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.902 5.557 7.652 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -18.714 6.849 7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.141 8.916 5.374 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -18.851 8.745 6.569 1.00 0.00 H new ATOM 214 N TRP A 15 -23.535 2.346 2.599 1.00 0.00 N ATOM 215 CA TRP A 15 -22.810 1.371 1.830 1.00 0.00 C ATOM 216 C TRP A 15 -21.485 1.978 1.355 1.00 0.00 C ATOM 217 O TRP A 15 -21.460 3.116 0.877 1.00 0.00 O ATOM 218 CB TRP A 15 -23.687 0.907 0.679 1.00 0.00 C ATOM 219 CG TRP A 15 -23.005 -0.067 -0.229 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.925 -1.419 -0.074 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.296 0.241 -1.431 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.204 -1.966 -1.105 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.810 -0.967 -1.951 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.028 1.427 -2.116 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.070 -1.026 -3.123 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.292 1.368 -3.281 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.821 0.151 -3.773 1.00 0.00 C ATOM 0 H TRP A 15 -23.792 3.186 2.080 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.564 0.498 2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.590 0.447 1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.002 1.774 0.099 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.364 -1.977 0.740 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.996 -2.958 -1.222 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.390 2.373 -1.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.704 -1.967 -3.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.077 2.278 -3.821 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.247 0.138 -4.688 1.00 0.00 H new ATOM 238 N GLY A 16 -20.382 1.234 1.493 1.00 0.00 N ATOM 239 CA GLY A 16 -19.092 1.826 1.193 1.00 0.00 C ATOM 240 C GLY A 16 -18.081 0.927 0.526 1.00 0.00 C ATOM 241 O GLY A 16 -18.061 -0.278 0.747 1.00 0.00 O ATOM 0 H GLY A 16 -20.361 0.261 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.254 2.692 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.660 2.194 2.124 1.00 0.00 H new ATOM 245 N ILE A 17 -17.231 1.552 -0.287 1.00 0.00 N ATOM 246 CA ILE A 17 -16.123 0.888 -0.959 1.00 0.00 C ATOM 247 C ILE A 17 -14.807 1.469 -0.451 1.00 0.00 C ATOM 248 O ILE A 17 -14.544 2.660 -0.621 1.00 0.00 O ATOM 249 CB ILE A 17 -16.182 1.112 -2.494 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.491 0.564 -3.073 1.00 0.00 C ATOM 251 CG2 ILE A 17 -14.981 0.460 -3.181 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.649 -0.934 -2.911 1.00 0.00 C ATOM 0 H ILE A 17 -17.296 2.548 -0.498 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.192 -0.179 -0.748 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.146 2.185 -2.681 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.330 1.063 -2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.542 0.813 -4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.041 0.628 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.060 0.898 -2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -14.985 -0.611 -2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.598 -1.249 -3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -16.831 -1.443 -3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.631 -1.189 -1.851 1.00 0.00 H new ATOM 264 N ARG A 18 -13.993 0.648 0.172 1.00 0.00 N ATOM 265 CA ARG A 18 -12.706 1.096 0.672 1.00 0.00 C ATOM 266 C ARG A 18 -11.570 0.375 -0.032 1.00 0.00 C ATOM 267 O ARG A 18 -11.486 -0.839 0.011 1.00 0.00 O ATOM 268 CB ARG A 18 -12.589 0.843 2.172 1.00 0.00 C ATOM 269 CG ARG A 18 -11.269 1.312 2.757 1.00 0.00 C ATOM 270 CD ARG A 18 -11.130 0.918 4.212 1.00 0.00 C ATOM 271 NE ARG A 18 -11.107 -0.540 4.377 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.043 -1.311 4.159 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.925 -0.799 3.671 1.00 0.00 N ATOM 274 NH2 ARG A 18 -10.104 -2.606 4.415 1.00 0.00 N ATOM 0 H ARG A 18 -14.196 -0.336 0.347 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.636 2.166 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.407 1.350 2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.705 -0.224 2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.445 0.886 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.194 2.396 2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.214 1.345 4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.958 1.336 4.784 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.968 -0.996 4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.871 0.197 3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.117 -1.400 3.509 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.965 -3.014 4.779 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.290 -3.198 4.249 1.00 0.00 H new ATOM 288 N HIS A 19 -10.707 1.110 -0.686 1.00 0.00 N ATOM 289 CA HIS A 19 -9.544 0.498 -1.302 1.00 0.00 C ATOM 290 C HIS A 19 -8.444 0.337 -0.278 1.00 0.00 C ATOM 291 O HIS A 19 -7.978 1.324 0.292 1.00 0.00 O ATOM 292 CB HIS A 19 -9.051 1.322 -2.502 1.00 0.00 C ATOM 293 CG HIS A 19 -7.853 0.728 -3.204 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.597 1.305 -3.180 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.731 -0.391 -3.958 1.00 0.00 C ATOM 296 CE1 HIS A 19 -5.761 0.568 -3.884 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.424 -0.466 -4.366 1.00 0.00 N ATOM 0 H HIS A 19 -10.780 2.120 -0.808 1.00 0.00 H new ATOM 0 HA HIS A 19 -9.830 -0.486 -1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -9.866 1.424 -3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.799 2.326 -2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.517 -1.093 -4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.713 0.775 -4.040 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.028 -1.203 -4.949 1.00 0.00 H new ATOM 305 N ASP A 20 -8.045 -0.901 -0.031 1.00 0.00 N ATOM 306 CA ASP A 20 -6.965 -1.169 0.903 1.00 0.00 C ATOM 307 C ASP A 20 -5.678 -0.587 0.369 1.00 0.00 C ATOM 308 O ASP A 20 -5.291 -0.841 -0.773 1.00 0.00 O ATOM 309 CB ASP A 20 -6.815 -2.671 1.156 1.00 0.00 C ATOM 310 CG ASP A 20 -7.842 -3.202 2.119 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.545 -3.292 3.329 1.00 0.00 O ATOM 312 OD2 ASP A 20 -8.953 -3.520 1.686 1.00 0.00 O ATOM 0 H ASP A 20 -8.451 -1.731 -0.462 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.202 -0.697 1.856 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.900 -3.205 0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.818 -2.872 1.547 1.00 0.00 H new ATOM 388 N TYR A 27 -7.679 -11.728 -1.177 1.00 0.00 N ATOM 389 CA TYR A 27 -9.022 -12.294 -1.304 1.00 0.00 C ATOM 390 C TYR A 27 -8.992 -13.744 -1.768 1.00 0.00 C ATOM 391 O TYR A 27 -8.033 -14.183 -2.414 1.00 0.00 O ATOM 392 CB TYR A 27 -9.861 -11.449 -2.278 1.00 0.00 C ATOM 393 CG TYR A 27 -9.192 -11.196 -3.626 1.00 0.00 C ATOM 394 CD1 TYR A 27 -9.191 -12.158 -4.624 1.00 0.00 C ATOM 395 CD2 TYR A 27 -8.582 -9.981 -3.895 1.00 0.00 C ATOM 396 CE1 TYR A 27 -8.597 -11.918 -5.849 1.00 0.00 C ATOM 397 CE2 TYR A 27 -7.987 -9.732 -5.115 1.00 0.00 C ATOM 398 CZ TYR A 27 -7.998 -10.701 -6.088 1.00 0.00 C ATOM 399 OH TYR A 27 -7.409 -10.456 -7.309 1.00 0.00 O ATOM 0 HA TYR A 27 -9.478 -12.275 -0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.814 -11.950 -2.447 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.083 -10.490 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.663 -13.112 -4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.572 -9.214 -3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.603 -12.680 -6.614 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.515 -8.779 -5.304 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.033 -9.551 -7.315 1.00 0.00 H new ATOM 409 N SER A 28 -10.043 -14.489 -1.413 1.00 0.00 N ATOM 410 CA SER A 28 -10.175 -15.882 -1.820 1.00 0.00 C ATOM 411 C SER A 28 -10.448 -15.962 -3.317 1.00 0.00 C ATOM 412 O SER A 28 -9.888 -16.807 -4.023 1.00 0.00 O ATOM 413 CB SER A 28 -11.319 -16.556 -1.048 1.00 0.00 C ATOM 414 OG SER A 28 -11.371 -17.953 -1.321 1.00 0.00 O ATOM 0 H SER A 28 -10.815 -14.145 -0.842 1.00 0.00 H new ATOM 0 HA SER A 28 -9.243 -16.401 -1.596 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.183 -16.397 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.268 -16.094 -1.321 1.00 0.00 H new ATOM 0 HG SER A 28 -12.107 -18.358 -0.816 1.00 0.00 H new ATOM 420 N SER A 29 -11.303 -15.070 -3.796 1.00 0.00 N ATOM 421 CA SER A 29 -11.653 -15.016 -5.201 1.00 0.00 C ATOM 422 C SER A 29 -11.968 -13.578 -5.605 1.00 0.00 C ATOM 423 O SER A 29 -12.577 -12.825 -4.839 1.00 0.00 O ATOM 424 CB SER A 29 -12.858 -15.929 -5.485 1.00 0.00 C ATOM 425 OG SER A 29 -12.587 -17.270 -5.098 1.00 0.00 O ATOM 0 H SER A 29 -11.770 -14.368 -3.222 1.00 0.00 H new ATOM 0 HA SER A 29 -10.806 -15.368 -5.790 1.00 0.00 H new ATOM 0 HB2 SER A 29 -13.732 -15.561 -4.947 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.101 -15.896 -6.547 1.00 0.00 H new ATOM 0 HG SER A 29 -13.369 -17.830 -5.287 1.00 0.00 H new ATOM 431 N LYS A 30 -11.564 -13.208 -6.806 1.00 0.00 N ATOM 432 CA LYS A 30 -11.769 -11.856 -7.315 1.00 0.00 C ATOM 433 C LYS A 30 -13.254 -11.571 -7.489 1.00 0.00 C ATOM 434 O LYS A 30 -13.731 -10.474 -7.188 1.00 0.00 O ATOM 435 CB LYS A 30 -11.056 -11.697 -8.648 1.00 0.00 C ATOM 436 CG LYS A 30 -11.094 -10.287 -9.200 1.00 0.00 C ATOM 437 CD LYS A 30 -10.463 -10.220 -10.570 1.00 0.00 C ATOM 438 CE LYS A 30 -8.986 -10.556 -10.529 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.405 -10.575 -11.881 1.00 0.00 N ATOM 0 H LYS A 30 -11.086 -13.830 -7.457 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.360 -11.146 -6.596 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.016 -12.003 -8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.508 -12.373 -9.374 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.127 -9.943 -9.255 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.570 -9.614 -8.522 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.974 -10.912 -11.239 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.596 -9.220 -10.983 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.461 -9.824 -9.915 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.845 -11.528 -10.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.393 -10.808 -11.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.891 -11.291 -12.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.519 -9.640 -12.321 1.00 0.00 H new ATOM 453 N GLU A 31 -13.985 -12.578 -7.954 1.00 0.00 N ATOM 454 CA GLU A 31 -15.397 -12.426 -8.227 1.00 0.00 C ATOM 455 C GLU A 31 -16.182 -12.161 -6.951 1.00 0.00 C ATOM 456 O GLU A 31 -17.113 -11.402 -6.962 1.00 0.00 O ATOM 457 CB GLU A 31 -15.970 -13.665 -8.929 1.00 0.00 C ATOM 458 CG GLU A 31 -16.208 -14.842 -7.998 1.00 0.00 C ATOM 459 CD GLU A 31 -16.896 -16.000 -8.682 1.00 0.00 C ATOM 460 OE1 GLU A 31 -16.207 -16.831 -9.299 1.00 0.00 O ATOM 461 OE2 GLU A 31 -18.141 -16.078 -8.610 1.00 0.00 O ATOM 0 H GLU A 31 -13.615 -13.509 -8.148 1.00 0.00 H new ATOM 0 HA GLU A 31 -15.498 -11.567 -8.890 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.911 -13.397 -9.408 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -15.286 -13.972 -9.720 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -15.253 -15.179 -7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.813 -14.514 -7.153 1.00 0.00 H new ATOM 468 N ALA A 32 -15.789 -12.783 -5.852 1.00 0.00 N ATOM 469 CA ALA A 32 -16.530 -12.627 -4.609 1.00 0.00 C ATOM 470 C ALA A 32 -16.512 -11.196 -4.143 1.00 0.00 C ATOM 471 O ALA A 32 -17.506 -10.694 -3.630 1.00 0.00 O ATOM 472 CB ALA A 32 -15.991 -13.529 -3.532 1.00 0.00 C ATOM 0 H ALA A 32 -14.973 -13.393 -5.793 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.562 -12.914 -4.810 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.567 -13.388 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -16.070 -14.567 -3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.945 -13.286 -3.344 1.00 0.00 H new ATOM 478 N ALA A 33 -15.390 -10.536 -4.327 1.00 0.00 N ATOM 479 CA ALA A 33 -15.279 -9.159 -3.929 1.00 0.00 C ATOM 480 C ALA A 33 -16.067 -8.263 -4.871 1.00 0.00 C ATOM 481 O ALA A 33 -16.987 -7.579 -4.454 1.00 0.00 O ATOM 482 CB ALA A 33 -13.824 -8.733 -3.886 1.00 0.00 C ATOM 0 H ALA A 33 -14.549 -10.931 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.698 -9.058 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.760 -7.688 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.285 -9.353 -3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.381 -8.852 -4.875 1.00 0.00 H new ATOM 488 N PHE A 34 -15.721 -8.306 -6.149 1.00 0.00 N ATOM 489 CA PHE A 34 -16.350 -7.443 -7.142 1.00 0.00 C ATOM 490 C PHE A 34 -17.824 -7.741 -7.376 1.00 0.00 C ATOM 491 O PHE A 34 -18.645 -6.824 -7.384 1.00 0.00 O ATOM 492 CB PHE A 34 -15.572 -7.467 -8.454 1.00 0.00 C ATOM 493 CG PHE A 34 -14.257 -6.797 -8.333 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.098 -7.541 -8.273 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.178 -5.418 -8.254 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.874 -6.933 -8.141 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.948 -4.796 -8.123 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.792 -5.565 -8.066 1.00 0.00 C ATOM 0 H PHE A 34 -15.007 -8.930 -6.525 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.316 -6.436 -6.725 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.425 -8.500 -8.769 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.158 -6.977 -9.232 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.154 -8.618 -8.331 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.079 -4.824 -8.295 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.976 -7.531 -8.096 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.887 -3.719 -8.065 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.829 -5.086 -7.963 1.00 0.00 H new ATOM 508 N GLU A 35 -18.168 -9.008 -7.556 1.00 0.00 N ATOM 509 CA GLU A 35 -19.544 -9.375 -7.841 1.00 0.00 C ATOM 510 C GLU A 35 -20.466 -8.990 -6.699 1.00 0.00 C ATOM 511 O GLU A 35 -21.506 -8.369 -6.915 1.00 0.00 O ATOM 512 CB GLU A 35 -19.681 -10.859 -8.162 1.00 0.00 C ATOM 513 CG GLU A 35 -21.072 -11.250 -8.621 1.00 0.00 C ATOM 514 CD GLU A 35 -21.164 -12.704 -8.995 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.964 -13.027 -10.183 1.00 0.00 O ATOM 516 OE2 GLU A 35 -21.444 -13.535 -8.108 1.00 0.00 O ATOM 0 H GLU A 35 -17.518 -9.792 -7.510 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.844 -8.815 -8.727 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.963 -11.123 -8.938 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.422 -11.440 -7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.787 -11.036 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.354 -10.638 -9.478 1.00 0.00 H new ATOM 523 N ALA A 36 -20.073 -9.335 -5.478 1.00 0.00 N ATOM 524 CA ALA A 36 -20.876 -9.004 -4.319 1.00 0.00 C ATOM 525 C ALA A 36 -20.935 -7.500 -4.119 1.00 0.00 C ATOM 526 O ALA A 36 -21.983 -6.947 -3.786 1.00 0.00 O ATOM 527 CB ALA A 36 -20.347 -9.679 -3.077 1.00 0.00 C ATOM 0 H ALA A 36 -19.211 -9.839 -5.271 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.886 -9.371 -4.499 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.970 -9.411 -2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.365 -10.760 -3.215 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.323 -9.354 -2.894 1.00 0.00 H new ATOM 533 N ALA A 37 -19.797 -6.839 -4.340 1.00 0.00 N ATOM 534 CA ALA A 37 -19.707 -5.399 -4.200 1.00 0.00 C ATOM 535 C ALA A 37 -20.663 -4.696 -5.145 1.00 0.00 C ATOM 536 O ALA A 37 -21.446 -3.849 -4.725 1.00 0.00 O ATOM 537 CB ALA A 37 -18.289 -4.927 -4.445 1.00 0.00 C ATOM 0 H ALA A 37 -18.925 -7.289 -4.618 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.990 -5.146 -3.178 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.242 -3.844 -4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.620 -5.394 -3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.983 -5.203 -5.454 1.00 0.00 H new ATOM 543 N CYS A 38 -20.614 -5.062 -6.424 1.00 0.00 N ATOM 544 CA CYS A 38 -21.488 -4.454 -7.406 1.00 0.00 C ATOM 545 C CYS A 38 -22.953 -4.818 -7.138 1.00 0.00 C ATOM 546 O CYS A 38 -23.862 -4.003 -7.350 1.00 0.00 O ATOM 547 CB CYS A 38 -21.080 -4.812 -8.838 1.00 0.00 C ATOM 548 SG CYS A 38 -21.114 -6.577 -9.240 1.00 0.00 S ATOM 0 H CYS A 38 -19.982 -5.771 -6.796 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.384 -3.374 -7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.741 -4.287 -9.528 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.072 -4.436 -9.015 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.476 -7.254 -8.191 1.00 0.00 H new ATOM 554 N ALA A 39 -23.179 -6.054 -6.672 1.00 0.00 N ATOM 555 CA ALA A 39 -24.519 -6.518 -6.346 1.00 0.00 C ATOM 556 C ALA A 39 -25.118 -5.664 -5.242 1.00 0.00 C ATOM 557 O ALA A 39 -26.243 -5.170 -5.358 1.00 0.00 O ATOM 558 CB ALA A 39 -24.490 -7.982 -5.926 1.00 0.00 C ATOM 0 H ALA A 39 -22.445 -6.745 -6.515 1.00 0.00 H new ATOM 0 HA ALA A 39 -25.142 -6.427 -7.235 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.501 -8.312 -5.686 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -24.095 -8.587 -6.742 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.853 -8.096 -5.049 1.00 0.00 H new ATOM 564 N ALA A 40 -24.352 -5.475 -4.178 1.00 0.00 N ATOM 565 CA ALA A 40 -24.769 -4.637 -3.058 1.00 0.00 C ATOM 566 C ALA A 40 -24.924 -3.194 -3.501 1.00 0.00 C ATOM 567 O ALA A 40 -25.828 -2.491 -3.052 1.00 0.00 O ATOM 568 CB ALA A 40 -23.778 -4.749 -1.912 1.00 0.00 C ATOM 0 H ALA A 40 -23.429 -5.894 -4.064 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.738 -4.989 -2.704 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.105 -4.118 -1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.724 -5.785 -1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.794 -4.425 -2.249 1.00 0.00 H new ATOM 574 N ALA A 41 -24.046 -2.764 -4.405 1.00 0.00 N ATOM 575 CA ALA A 41 -24.085 -1.410 -4.938 1.00 0.00 C ATOM 576 C ALA A 41 -25.402 -1.141 -5.615 1.00 0.00 C ATOM 577 O ALA A 41 -25.982 -0.071 -5.444 1.00 0.00 O ATOM 578 CB ALA A 41 -22.955 -1.196 -5.930 1.00 0.00 C ATOM 0 H ALA A 41 -23.295 -3.341 -4.784 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.967 -0.719 -4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.000 -0.179 -6.318 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.999 -1.352 -5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.055 -1.903 -6.753 1.00 0.00 H new ATOM 584 N SER A 42 -25.885 -2.122 -6.370 1.00 0.00 N ATOM 585 CA SER A 42 -27.132 -1.968 -7.083 1.00 0.00 C ATOM 586 C SER A 42 -28.280 -1.708 -6.110 1.00 0.00 C ATOM 587 O SER A 42 -29.085 -0.805 -6.313 1.00 0.00 O ATOM 588 CB SER A 42 -27.432 -3.208 -7.917 1.00 0.00 C ATOM 589 OG SER A 42 -26.369 -3.493 -8.821 1.00 0.00 O ATOM 0 H SER A 42 -25.429 -3.025 -6.499 1.00 0.00 H new ATOM 0 HA SER A 42 -27.034 -1.111 -7.750 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.591 -4.062 -7.259 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.357 -3.059 -8.475 1.00 0.00 H new ATOM 0 HG SER A 42 -25.566 -3.736 -8.315 1.00 0.00 H new ATOM 595 N ASN A 43 -28.331 -2.501 -5.043 1.00 0.00 N ATOM 596 CA ASN A 43 -29.361 -2.344 -4.017 1.00 0.00 C ATOM 597 C ASN A 43 -29.223 -0.997 -3.327 1.00 0.00 C ATOM 598 O ASN A 43 -30.206 -0.274 -3.131 1.00 0.00 O ATOM 599 CB ASN A 43 -29.252 -3.468 -2.971 1.00 0.00 C ATOM 600 CG ASN A 43 -30.306 -3.366 -1.873 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.437 -2.950 -2.116 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.935 -3.742 -0.658 1.00 0.00 N ATOM 0 H ASN A 43 -27.672 -3.259 -4.865 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.335 -2.399 -4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.348 -4.432 -3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -28.261 -3.441 -2.519 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.597 -3.692 0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.987 -4.082 -0.497 1.00 0.00 H new ATOM 609 N ALA A 44 -27.987 -0.655 -2.985 1.00 0.00 N ATOM 610 CA ALA A 44 -27.702 0.567 -2.268 1.00 0.00 C ATOM 611 C ALA A 44 -28.107 1.807 -3.059 1.00 0.00 C ATOM 612 O ALA A 44 -28.846 2.659 -2.559 1.00 0.00 O ATOM 613 CB ALA A 44 -26.227 0.632 -1.913 1.00 0.00 C ATOM 0 H ALA A 44 -27.163 -1.218 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.297 0.555 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.023 1.557 -1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.966 -0.220 -1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.632 0.606 -2.826 1.00 0.00 H new ATOM 619 N ILE A 45 -27.657 1.887 -4.306 1.00 0.00 N ATOM 620 CA ILE A 45 -27.938 3.046 -5.141 1.00 0.00 C ATOM 621 C ILE A 45 -29.417 3.118 -5.509 1.00 0.00 C ATOM 622 O ILE A 45 -29.999 4.206 -5.571 1.00 0.00 O ATOM 623 CB ILE A 45 -27.049 3.087 -6.428 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.209 4.434 -7.151 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.382 1.934 -7.370 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.228 4.641 -8.288 1.00 0.00 C ATOM 0 H ILE A 45 -27.098 1.164 -4.759 1.00 0.00 H new ATOM 0 HA ILE A 45 -27.685 3.924 -4.546 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.010 2.977 -6.118 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -28.224 4.507 -7.542 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -27.087 5.240 -6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -26.747 1.991 -8.254 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.209 0.986 -6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.428 1.999 -7.670 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -26.404 5.613 -8.748 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.210 4.602 -7.902 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.364 3.857 -9.033 1.00 0.00 H new ATOM 638 N LYS A 46 -30.028 1.955 -5.734 1.00 0.00 N ATOM 639 CA LYS A 46 -31.432 1.896 -6.092 1.00 0.00 C ATOM 640 C LYS A 46 -32.301 2.469 -4.970 1.00 0.00 C ATOM 641 O LYS A 46 -33.267 3.187 -5.222 1.00 0.00 O ATOM 642 CB LYS A 46 -31.863 0.460 -6.388 1.00 0.00 C ATOM 643 CG LYS A 46 -33.294 0.343 -6.898 1.00 0.00 C ATOM 644 CD LYS A 46 -33.660 -1.098 -7.217 1.00 0.00 C ATOM 645 CE LYS A 46 -33.758 -1.932 -5.952 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.154 -3.331 -6.238 1.00 0.00 N ATOM 0 H LYS A 46 -29.568 1.047 -5.673 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.567 2.496 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.187 0.032 -7.128 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.760 -0.135 -5.481 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.981 0.736 -6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.413 0.955 -7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.611 -1.125 -7.748 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.911 -1.528 -7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.797 -1.925 -5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.484 -1.481 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -34.209 -3.865 -5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -35.083 -3.340 -6.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.448 -3.771 -6.862 1.00 0.00 H new ATOM 660 N PHE A 47 -31.936 2.164 -3.729 1.00 0.00 N ATOM 661 CA PHE A 47 -32.726 2.586 -2.580 1.00 0.00 C ATOM 662 C PHE A 47 -32.355 3.999 -2.111 1.00 0.00 C ATOM 663 O PHE A 47 -33.049 4.585 -1.287 1.00 0.00 O ATOM 664 CB PHE A 47 -32.554 1.591 -1.424 1.00 0.00 C ATOM 665 CG PHE A 47 -33.736 1.553 -0.480 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.782 0.669 -0.701 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.804 2.399 0.617 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.867 0.630 0.154 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.885 2.363 1.473 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.918 1.479 1.242 1.00 0.00 C ATOM 0 H PHE A 47 -31.101 1.628 -3.495 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.769 2.606 -2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.394 0.594 -1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.658 1.851 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.748 0.004 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.000 3.095 0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.674 -0.064 -0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.922 3.027 2.324 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.765 1.451 1.911 1.00 0.00 H new ATOM 680 N GLY A 48 -31.281 4.545 -2.648 1.00 0.00 N ATOM 681 CA GLY A 48 -30.848 5.866 -2.223 1.00 0.00 C ATOM 682 C GLY A 48 -30.040 5.807 -0.960 1.00 0.00 C ATOM 683 O GLY A 48 -29.962 6.783 -0.211 1.00 0.00 O ATOM 0 H GLY A 48 -30.702 4.107 -3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.255 6.326 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -31.720 6.502 -2.068 1.00 0.00 H new ATOM 687 N HIS A 49 -29.463 4.648 -0.705 1.00 0.00 N ATOM 688 CA HIS A 49 -28.598 4.468 0.439 1.00 0.00 C ATOM 689 C HIS A 49 -27.348 5.293 0.235 1.00 0.00 C ATOM 690 O HIS A 49 -26.872 5.421 -0.900 1.00 0.00 O ATOM 691 CB HIS A 49 -28.231 2.993 0.617 1.00 0.00 C ATOM 692 CG HIS A 49 -29.375 2.122 1.030 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.392 0.760 0.825 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.532 2.416 1.667 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.507 0.253 1.316 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.218 1.234 1.837 1.00 0.00 N ATOM 0 H HIS A 49 -29.581 3.814 -1.280 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.119 4.794 1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.822 2.616 -0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.441 2.914 1.364 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.857 3.396 1.983 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.790 -0.789 1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.126 1.134 2.291 1.00 0.00 H new ATOM 704 N GLU A 50 -26.837 5.884 1.298 1.00 0.00 N ATOM 705 CA GLU A 50 -25.640 6.685 1.184 1.00 0.00 C ATOM 706 C GLU A 50 -24.490 5.845 0.672 1.00 0.00 C ATOM 707 O GLU A 50 -24.284 4.709 1.117 1.00 0.00 O ATOM 708 CB GLU A 50 -25.257 7.324 2.509 1.00 0.00 C ATOM 709 CG GLU A 50 -24.014 8.212 2.393 1.00 0.00 C ATOM 710 CD GLU A 50 -23.468 8.691 3.719 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.309 8.345 4.036 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.172 9.426 4.435 1.00 0.00 O ATOM 0 H GLU A 50 -27.228 5.824 2.238 1.00 0.00 H new ATOM 0 HA GLU A 50 -25.853 7.484 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.092 7.920 2.877 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.074 6.542 3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.234 7.659 1.870 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.257 9.079 1.778 1.00 0.00 H new ATOM 719 N VAL A 51 -23.737 6.407 -0.230 1.00 0.00 N ATOM 720 CA VAL A 51 -22.623 5.726 -0.812 1.00 0.00 C ATOM 721 C VAL A 51 -21.327 6.398 -0.386 1.00 0.00 C ATOM 722 O VAL A 51 -21.207 7.626 -0.415 1.00 0.00 O ATOM 723 CB VAL A 51 -22.736 5.695 -2.366 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.926 7.099 -2.935 1.00 0.00 C ATOM 725 CG2 VAL A 51 -21.520 5.026 -2.990 1.00 0.00 C ATOM 0 H VAL A 51 -23.881 7.354 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.623 4.696 -0.457 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.617 5.105 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.001 7.044 -4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -23.839 7.536 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.074 7.721 -2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -21.626 5.018 -4.075 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -20.621 5.578 -2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.441 4.002 -2.626 1.00 0.00 H new ATOM 735 N ARG A 52 -20.388 5.606 0.066 1.00 0.00 N ATOM 736 CA ARG A 52 -19.110 6.125 0.470 1.00 0.00 C ATOM 737 C ARG A 52 -18.027 5.473 -0.360 1.00 0.00 C ATOM 738 O ARG A 52 -17.810 4.267 -0.269 1.00 0.00 O ATOM 739 CB ARG A 52 -18.864 5.830 1.943 1.00 0.00 C ATOM 740 CG ARG A 52 -17.934 6.812 2.639 1.00 0.00 C ATOM 741 CD ARG A 52 -18.638 8.137 2.925 1.00 0.00 C ATOM 742 NE ARG A 52 -18.604 9.071 1.790 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.673 9.753 1.335 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.893 9.436 1.741 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.521 10.708 0.426 1.00 0.00 N ATOM 0 H ARG A 52 -20.487 4.595 0.163 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.098 7.204 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.821 5.825 2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.446 4.827 2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.577 6.378 3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.058 6.991 2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.676 7.939 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.171 8.609 3.789 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.712 9.212 1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.028 8.671 2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.698 9.957 1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.591 10.929 0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.334 11.221 0.085 1.00 0.00 H new ATOM 759 N ILE A 53 -17.362 6.247 -1.172 1.00 0.00 N ATOM 760 CA ILE A 53 -16.301 5.726 -1.986 1.00 0.00 C ATOM 761 C ILE A 53 -14.983 6.230 -1.463 1.00 0.00 C ATOM 762 O ILE A 53 -14.693 7.423 -1.535 1.00 0.00 O ATOM 763 CB ILE A 53 -16.460 6.150 -3.472 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.821 5.691 -4.030 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.319 5.597 -4.319 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.023 4.185 -4.006 1.00 0.00 C ATOM 0 H ILE A 53 -17.538 7.245 -1.287 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.339 4.638 -1.939 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.422 7.238 -3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.616 6.163 -3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -17.919 6.044 -5.057 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.452 5.907 -5.356 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.369 5.980 -3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.319 4.508 -4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.004 3.943 -4.415 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -17.251 3.705 -4.607 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.959 3.826 -2.979 1.00 0.00 H new ATOM 778 N THR A 54 -14.195 5.344 -0.916 1.00 0.00 N ATOM 779 CA THR A 54 -12.915 5.721 -0.426 1.00 0.00 C ATOM 780 C THR A 54 -11.829 4.982 -1.191 1.00 0.00 C ATOM 781 O THR A 54 -11.493 3.830 -0.886 1.00 0.00 O ATOM 782 CB THR A 54 -12.787 5.448 1.089 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.849 6.121 1.782 1.00 0.00 O ATOM 784 CG2 THR A 54 -11.449 5.946 1.623 1.00 0.00 C ATOM 0 H THR A 54 -14.425 4.357 -0.803 1.00 0.00 H new ATOM 0 HA THR A 54 -12.796 6.794 -0.579 1.00 0.00 H new ATOM 0 HB THR A 54 -12.848 4.372 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.773 5.949 2.744 1.00 0.00 H new ATOM 0 HG21 THR A 54 -11.385 5.741 2.692 1.00 0.00 H new ATOM 0 HG22 THR A 54 -10.638 5.434 1.106 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.366 7.020 1.454 1.00 0.00 H new ATOM 792 N VAL A 55 -11.307 5.643 -2.202 1.00 0.00 N ATOM 793 CA VAL A 55 -10.238 5.092 -3.017 1.00 0.00 C ATOM 794 C VAL A 55 -9.035 6.049 -3.066 1.00 0.00 C ATOM 795 O VAL A 55 -8.914 6.870 -3.968 1.00 0.00 O ATOM 796 CB VAL A 55 -10.723 4.753 -4.462 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.643 3.543 -4.441 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.448 5.945 -5.096 1.00 0.00 C ATOM 0 H VAL A 55 -11.609 6.576 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.924 4.160 -2.546 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.843 4.525 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.973 3.319 -5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.106 2.685 -4.036 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.510 3.756 -3.816 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.774 5.680 -6.102 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.316 6.207 -4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.771 6.797 -5.148 1.00 0.00 H new