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 Set 1.1: A 6 TYR OH : rot -100:sc= 0.38 USER MOD Set 1.2: A 19 HIS :FLIP no HD1:sc= 0.0554 F(o=-1.2,f=0.44) USER MOD Single : A 5 TYR OH : rot -108:sc= 1 USER MOD Single : A 11 SER OG : rot -2:sc= 0.284 USER MOD Single : A 13 ASN : amide:sc= -2.97! C(o=-3!,f=-4.5!) 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 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -12:sc= 1.04 USER MOD Single : A 42 SER OG : rot 69:sc= 0.201 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -3.44! C(o=-3.4!,f=-6.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.157 -6.426 -6.247 1.00 0.00 N ATOM 48 CA ALA A 4 -5.682 -5.323 -5.459 1.00 0.00 C ATOM 49 C ALA A 4 -6.843 -5.771 -4.599 1.00 0.00 C ATOM 50 O ALA A 4 -7.646 -6.623 -5.002 1.00 0.00 O ATOM 51 CB ALA A 4 -6.116 -4.189 -6.378 1.00 0.00 C ATOM 0 HA ALA A 4 -4.891 -4.968 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.508 -3.366 -5.780 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.260 -3.841 -6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.891 -4.547 -7.056 1.00 0.00 H new ATOM 57 N TYR A 5 -6.925 -5.203 -3.410 1.00 0.00 N ATOM 58 CA TYR A 5 -7.984 -5.531 -2.493 1.00 0.00 C ATOM 59 C TYR A 5 -8.934 -4.370 -2.322 1.00 0.00 C ATOM 60 O TYR A 5 -8.546 -3.277 -1.919 1.00 0.00 O ATOM 61 CB TYR A 5 -7.413 -5.969 -1.134 1.00 0.00 C ATOM 62 CG TYR A 5 -8.462 -6.157 -0.039 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.543 -7.005 -0.221 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.355 -5.489 1.175 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.491 -7.185 0.773 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.301 -5.663 2.176 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.366 -6.511 1.968 1.00 0.00 C ATOM 68 OH TYR A 5 -11.316 -6.689 2.960 1.00 0.00 O ATOM 0 H TYR A 5 -6.263 -4.509 -3.062 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.544 -6.366 -2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.872 -6.906 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.688 -5.226 -0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.648 -7.536 -1.156 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.521 -4.823 1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.325 -7.852 0.612 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.202 -5.136 3.113 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.863 -5.879 3.039 1.00 0.00 H new ATOM 78 N TYR A 6 -10.172 -4.599 -2.647 1.00 0.00 N ATOM 79 CA TYR A 6 -11.177 -3.607 -2.439 1.00 0.00 C ATOM 80 C TYR A 6 -12.043 -4.039 -1.291 1.00 0.00 C ATOM 81 O TYR A 6 -12.724 -5.060 -1.365 1.00 0.00 O ATOM 82 CB TYR A 6 -11.999 -3.404 -3.711 1.00 0.00 C ATOM 83 CG TYR A 6 -11.246 -2.640 -4.785 1.00 0.00 C ATOM 84 CD1 TYR A 6 -10.213 -3.236 -5.509 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.564 -1.322 -5.071 1.00 0.00 C ATOM 86 CE1 TYR A 6 -9.526 -2.535 -6.480 1.00 0.00 C ATOM 87 CE2 TYR A 6 -10.880 -0.615 -6.039 1.00 0.00 C ATOM 88 CZ TYR A 6 -9.861 -1.227 -6.739 1.00 0.00 C ATOM 89 OH TYR A 6 -9.182 -0.527 -7.706 1.00 0.00 O ATOM 0 H TYR A 6 -10.508 -5.469 -3.059 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.715 -2.650 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.296 -4.376 -4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -12.915 -2.867 -3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.946 -4.263 -5.307 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.362 -0.839 -4.526 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.730 -3.011 -7.033 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -11.141 0.412 -6.247 1.00 0.00 H new ATOM 0 HH TYR A 6 -8.509 0.046 -7.283 1.00 0.00 H new ATOM 99 N ASP A 7 -12.005 -3.277 -0.230 1.00 0.00 N ATOM 100 CA ASP A 7 -12.733 -3.614 0.960 1.00 0.00 C ATOM 101 C ASP A 7 -14.101 -2.974 0.945 1.00 0.00 C ATOM 102 O ASP A 7 -14.237 -1.769 1.094 1.00 0.00 O ATOM 103 CB ASP A 7 -11.939 -3.211 2.210 1.00 0.00 C ATOM 104 CG ASP A 7 -12.654 -3.528 3.509 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.107 -4.683 3.685 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.722 -2.634 4.379 1.00 0.00 O ATOM 0 H ASP A 7 -11.471 -2.410 -0.168 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.872 -4.695 0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.977 -3.723 2.200 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.732 -2.142 2.170 1.00 0.00 H new ATOM 111 N ILE A 8 -15.106 -3.786 0.748 1.00 0.00 N ATOM 112 CA ILE A 8 -16.458 -3.298 0.667 1.00 0.00 C ATOM 113 C ILE A 8 -17.152 -3.375 2.017 1.00 0.00 C ATOM 114 O ILE A 8 -17.023 -4.368 2.740 1.00 0.00 O ATOM 115 CB ILE A 8 -17.293 -4.046 -0.417 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.503 -5.547 -0.082 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.636 -3.890 -1.787 1.00 0.00 C ATOM 118 CD1 ILE A 8 -16.302 -6.443 -0.353 1.00 0.00 C ATOM 0 H ILE A 8 -15.013 -4.796 0.640 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.394 -2.252 0.367 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.282 -3.587 -0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.772 -5.634 0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.350 -5.917 -0.659 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.227 -4.416 -2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.580 -2.833 -2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.630 -4.310 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.548 -7.471 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.042 -6.394 -1.410 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.455 -6.106 0.245 1.00 0.00 H new ATOM 130 N VAL A 9 -17.866 -2.327 2.360 1.00 0.00 N ATOM 131 CA VAL A 9 -18.577 -2.283 3.612 1.00 0.00 C ATOM 132 C VAL A 9 -20.047 -2.513 3.339 1.00 0.00 C ATOM 133 O VAL A 9 -20.640 -1.845 2.485 1.00 0.00 O ATOM 134 CB VAL A 9 -18.394 -0.910 4.314 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.113 -0.891 5.659 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.917 -0.583 4.483 1.00 0.00 C ATOM 0 H VAL A 9 -17.968 -1.491 1.785 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.180 -3.056 4.270 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.840 -0.142 3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -18.972 0.080 6.133 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.177 -1.068 5.505 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -18.704 -1.671 6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.812 0.383 4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.441 -1.354 5.089 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.439 -0.544 3.504 1.00 0.00 H new ATOM 146 N GLY A 10 -20.635 -3.448 4.051 1.00 0.00 N ATOM 147 CA GLY A 10 -22.010 -3.765 3.822 1.00 0.00 C ATOM 148 C GLY A 10 -22.898 -3.384 4.976 1.00 0.00 C ATOM 149 O GLY A 10 -22.786 -3.927 6.084 1.00 0.00 O ATOM 0 H GLY A 10 -20.181 -3.992 4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.351 -3.252 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.105 -4.835 3.635 1.00 0.00 H new ATOM 153 N SER A 11 -23.757 -2.433 4.730 1.00 0.00 N ATOM 154 CA SER A 11 -24.736 -1.980 5.688 1.00 0.00 C ATOM 155 C SER A 11 -25.929 -1.417 4.932 1.00 0.00 C ATOM 156 O SER A 11 -25.765 -0.625 4.008 1.00 0.00 O ATOM 157 CB SER A 11 -24.136 -0.928 6.637 1.00 0.00 C ATOM 158 OG SER A 11 -23.029 -1.465 7.356 1.00 0.00 O ATOM 0 H SER A 11 -23.799 -1.939 3.839 1.00 0.00 H new ATOM 0 HA SER A 11 -25.058 -2.819 6.305 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.816 -0.057 6.065 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.899 -0.587 7.337 1.00 0.00 H new ATOM 0 HG SER A 11 -22.909 -2.407 7.115 1.00 0.00 H new ATOM 164 N ASP A 12 -27.117 -1.835 5.318 1.00 0.00 N ATOM 165 CA ASP A 12 -28.358 -1.442 4.635 1.00 0.00 C ATOM 166 C ASP A 12 -28.726 0.025 4.811 1.00 0.00 C ATOM 167 O ASP A 12 -29.830 0.415 4.492 1.00 0.00 O ATOM 168 CB ASP A 12 -29.519 -2.312 5.068 1.00 0.00 C ATOM 169 CG ASP A 12 -30.034 -3.201 3.954 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.608 -2.675 2.980 1.00 0.00 O ATOM 171 OD2 ASP A 12 -29.878 -4.433 4.057 1.00 0.00 O ATOM 0 H ASP A 12 -27.262 -2.457 6.113 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.157 -1.591 3.574 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.208 -2.933 5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -30.330 -1.677 5.424 1.00 0.00 H new ATOM 176 N ASN A 13 -27.844 0.819 5.350 1.00 0.00 N ATOM 177 CA ASN A 13 -28.104 2.247 5.400 1.00 0.00 C ATOM 178 C ASN A 13 -26.846 3.036 5.044 1.00 0.00 C ATOM 179 O ASN A 13 -26.917 4.133 4.483 1.00 0.00 O ATOM 180 CB ASN A 13 -28.669 2.671 6.765 1.00 0.00 C ATOM 181 CG ASN A 13 -27.645 2.702 7.890 1.00 0.00 C ATOM 182 OD1 ASN A 13 -27.074 3.747 8.191 1.00 0.00 O ATOM 183 ND2 ASN A 13 -27.406 1.566 8.511 1.00 0.00 N ATOM 0 H ASN A 13 -26.956 0.521 5.754 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.866 2.476 4.655 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.114 3.661 6.668 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -29.472 1.987 7.040 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -26.726 1.533 9.271 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -27.900 0.719 8.232 1.00 0.00 H new ATOM 190 N ARG A 14 -25.689 2.460 5.358 1.00 0.00 N ATOM 191 CA ARG A 14 -24.414 3.062 5.012 1.00 0.00 C ATOM 192 C ARG A 14 -23.626 2.084 4.173 1.00 0.00 C ATOM 193 O ARG A 14 -23.043 1.136 4.697 1.00 0.00 O ATOM 194 CB ARG A 14 -23.590 3.425 6.260 1.00 0.00 C ATOM 195 CG ARG A 14 -24.325 4.271 7.278 1.00 0.00 C ATOM 196 CD ARG A 14 -24.804 5.593 6.698 1.00 0.00 C ATOM 197 NE ARG A 14 -23.709 6.501 6.367 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.163 7.362 7.228 1.00 0.00 C ATOM 199 NH1 ARG A 14 -23.507 7.343 8.509 1.00 0.00 N ATOM 200 NH2 ARG A 14 -22.281 8.243 6.797 1.00 0.00 N ATOM 0 H ARG A 14 -25.613 1.572 5.854 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.613 3.982 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.261 2.504 6.742 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.693 3.958 5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.181 3.714 7.659 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.668 4.466 8.126 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.391 5.398 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.467 6.078 7.414 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.338 6.475 5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -24.194 6.667 8.843 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -23.085 8.005 9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.020 8.263 5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.860 8.904 7.450 1.00 0.00 H new ATOM 214 N TRP A 15 -23.623 2.287 2.892 1.00 0.00 N ATOM 215 CA TRP A 15 -22.909 1.410 2.009 1.00 0.00 C ATOM 216 C TRP A 15 -21.656 2.117 1.499 1.00 0.00 C ATOM 217 O TRP A 15 -21.723 3.245 1.003 1.00 0.00 O ATOM 218 CB TRP A 15 -23.846 0.962 0.879 1.00 0.00 C ATOM 219 CG TRP A 15 -23.189 0.059 -0.125 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.997 -1.288 -0.016 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.637 0.444 -1.388 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.359 -1.760 -1.131 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.130 -0.719 -1.989 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.525 1.656 -2.070 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.520 -0.709 -3.235 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.919 1.663 -3.309 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.424 0.489 -3.878 1.00 0.00 C ATOM 0 H TRP A 15 -24.109 3.056 2.430 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.579 0.512 2.531 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.703 0.447 1.312 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -24.230 1.844 0.366 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.303 -1.892 0.825 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.096 -2.732 -1.296 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.905 2.570 -1.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.136 -1.616 -3.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.826 2.594 -3.849 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.954 0.531 -4.850 1.00 0.00 H new ATOM 238 N GLY A 16 -20.509 1.461 1.632 1.00 0.00 N ATOM 239 CA GLY A 16 -19.266 2.110 1.288 1.00 0.00 C ATOM 240 C GLY A 16 -18.225 1.191 0.663 1.00 0.00 C ATOM 241 O GLY A 16 -18.187 -0.009 0.942 1.00 0.00 O ATOM 0 H GLY A 16 -20.421 0.502 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.476 2.925 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.844 2.558 2.188 1.00 0.00 H new ATOM 245 N ILE A 17 -17.378 1.767 -0.193 1.00 0.00 N ATOM 246 CA ILE A 17 -16.301 1.027 -0.856 1.00 0.00 C ATOM 247 C ILE A 17 -14.941 1.578 -0.411 1.00 0.00 C ATOM 248 O ILE A 17 -14.681 2.769 -0.571 1.00 0.00 O ATOM 249 CB ILE A 17 -16.397 1.170 -2.408 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.800 0.765 -2.920 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.314 0.326 -3.091 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.174 -0.668 -2.609 1.00 0.00 C ATOM 0 H ILE A 17 -17.418 2.754 -0.445 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.400 -0.023 -0.580 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.236 2.218 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.543 1.429 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.840 0.915 -3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.395 0.437 -4.172 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.330 0.663 -2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.446 -0.722 -2.823 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.170 -0.877 -2.999 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.454 -1.341 -3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.168 -0.820 -1.530 1.00 0.00 H new ATOM 264 N ARG A 18 -14.085 0.726 0.134 1.00 0.00 N ATOM 265 CA ARG A 18 -12.754 1.152 0.556 1.00 0.00 C ATOM 266 C ARG A 18 -11.682 0.573 -0.357 1.00 0.00 C ATOM 267 O ARG A 18 -11.506 -0.636 -0.434 1.00 0.00 O ATOM 268 CB ARG A 18 -12.476 0.739 2.014 1.00 0.00 C ATOM 269 CG ARG A 18 -11.127 1.235 2.548 1.00 0.00 C ATOM 270 CD ARG A 18 -10.880 0.810 3.998 1.00 0.00 C ATOM 271 NE ARG A 18 -10.713 -0.643 4.154 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.525 -1.288 4.086 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.406 -0.621 3.791 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.467 -2.601 4.306 1.00 0.00 N ATOM 0 H ARG A 18 -14.285 -0.261 0.295 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.723 2.240 0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.273 1.125 2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.508 -0.348 2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.326 0.849 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.090 2.322 2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.988 1.314 4.371 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.715 1.142 4.615 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.549 -1.202 4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.442 0.383 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.515 -1.116 3.742 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.318 -3.119 4.525 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.572 -3.088 4.255 1.00 0.00 H new ATOM 288 N HIS A 19 -10.975 1.437 -1.056 1.00 0.00 N ATOM 289 CA HIS A 19 -9.885 0.986 -1.909 1.00 0.00 C ATOM 290 C HIS A 19 -8.646 0.765 -1.065 1.00 0.00 C ATOM 291 O HIS A 19 -8.013 1.719 -0.617 1.00 0.00 O ATOM 292 CB HIS A 19 -9.596 2.007 -3.030 1.00 0.00 C ATOM 293 CG HIS A 19 -8.473 1.620 -3.990 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.242 1.074 -3.770 1.00 0.00 N flip ATOM 295 CD2 HIS A 19 -8.553 1.812 -5.352 1.00 0.00 C flip ATOM 296 CE1 HIS A 19 -6.627 0.956 -4.987 1.00 0.00 C flip ATOM 297 NE2 HIS A 19 -7.438 1.405 -5.924 1.00 0.00 N flip ATOM 0 H HIS A 19 -11.130 2.445 -1.054 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.176 0.048 -2.382 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.509 2.157 -3.606 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.347 2.964 -2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -9.401 2.232 -5.872 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.636 0.559 -5.153 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.236 1.433 -6.923 1.00 0.00 H new ATOM 305 N ASP A 20 -8.318 -0.476 -0.844 1.00 0.00 N ATOM 306 CA ASP A 20 -7.150 -0.820 -0.071 1.00 0.00 C ATOM 307 C ASP A 20 -5.986 -1.089 -1.026 1.00 0.00 C ATOM 308 O ASP A 20 -5.935 -2.139 -1.669 1.00 0.00 O ATOM 309 CB ASP A 20 -7.464 -2.053 0.767 1.00 0.00 C ATOM 310 CG ASP A 20 -6.532 -2.229 1.930 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.109 -1.217 2.513 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.282 -3.375 2.316 1.00 0.00 O ATOM 0 H ASP A 20 -8.847 -1.277 -1.191 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.871 -0.004 0.596 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.487 -1.982 1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.415 -2.938 0.133 1.00 0.00 H new ATOM 388 N TYR A 27 -7.770 -10.794 0.209 1.00 0.00 N ATOM 389 CA TYR A 27 -9.018 -11.346 -0.255 1.00 0.00 C ATOM 390 C TYR A 27 -8.764 -12.428 -1.293 1.00 0.00 C ATOM 391 O TYR A 27 -7.755 -12.385 -2.010 1.00 0.00 O ATOM 392 CB TYR A 27 -9.876 -10.230 -0.821 1.00 0.00 C ATOM 393 CG TYR A 27 -11.346 -10.548 -0.914 1.00 0.00 C ATOM 394 CD1 TYR A 27 -12.038 -11.065 0.175 1.00 0.00 C ATOM 395 CD2 TYR A 27 -12.050 -10.306 -2.077 1.00 0.00 C ATOM 396 CE1 TYR A 27 -13.391 -11.336 0.098 1.00 0.00 C ATOM 397 CE2 TYR A 27 -13.400 -10.574 -2.168 1.00 0.00 C ATOM 398 CZ TYR A 27 -14.068 -11.088 -1.074 1.00 0.00 C ATOM 399 OH TYR A 27 -15.410 -11.356 -1.154 1.00 0.00 O ATOM 0 HA TYR A 27 -9.548 -11.808 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.749 -9.343 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.509 -9.978 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.509 -11.258 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.533 -9.898 -2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -13.914 -11.740 0.952 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.931 -10.383 -3.089 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.737 -11.124 -2.048 1.00 0.00 H new ATOM 409 N SER A 28 -9.673 -13.389 -1.365 1.00 0.00 N ATOM 410 CA SER A 28 -9.537 -14.534 -2.246 1.00 0.00 C ATOM 411 C SER A 28 -9.504 -14.142 -3.735 1.00 0.00 C ATOM 412 O SER A 28 -8.708 -14.692 -4.503 1.00 0.00 O ATOM 413 CB SER A 28 -10.675 -15.513 -1.977 1.00 0.00 C ATOM 414 OG SER A 28 -10.762 -15.806 -0.590 1.00 0.00 O ATOM 0 H SER A 28 -10.529 -13.394 -0.810 1.00 0.00 H new ATOM 0 HA SER A 28 -8.578 -15.005 -2.031 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.617 -15.089 -2.325 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.512 -16.432 -2.539 1.00 0.00 H new ATOM 0 HG SER A 28 -11.498 -16.434 -0.434 1.00 0.00 H new ATOM 420 N SER A 29 -10.342 -13.200 -4.144 1.00 0.00 N ATOM 421 CA SER A 29 -10.361 -12.793 -5.539 1.00 0.00 C ATOM 422 C SER A 29 -10.864 -11.362 -5.715 1.00 0.00 C ATOM 423 O SER A 29 -11.701 -10.881 -4.953 1.00 0.00 O ATOM 424 CB SER A 29 -11.219 -13.757 -6.358 1.00 0.00 C ATOM 425 OG SER A 29 -12.498 -13.915 -5.782 1.00 0.00 O ATOM 0 H SER A 29 -11.005 -12.712 -3.542 1.00 0.00 H new ATOM 0 HA SER A 29 -9.333 -12.824 -5.901 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.319 -13.383 -7.377 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.723 -14.726 -6.421 1.00 0.00 H new ATOM 0 HG SER A 29 -13.027 -14.535 -6.326 1.00 0.00 H new ATOM 431 N LYS A 30 -10.346 -10.702 -6.726 1.00 0.00 N ATOM 432 CA LYS A 30 -10.720 -9.335 -7.047 1.00 0.00 C ATOM 433 C LYS A 30 -12.167 -9.264 -7.539 1.00 0.00 C ATOM 434 O LYS A 30 -12.905 -8.340 -7.200 1.00 0.00 O ATOM 435 CB LYS A 30 -9.797 -8.803 -8.122 1.00 0.00 C ATOM 436 CG LYS A 30 -10.004 -7.341 -8.419 1.00 0.00 C ATOM 437 CD LYS A 30 -9.072 -6.857 -9.520 1.00 0.00 C ATOM 438 CE LYS A 30 -9.418 -7.506 -10.860 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.512 -7.061 -11.947 1.00 0.00 N ATOM 0 H LYS A 30 -9.648 -11.098 -7.356 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.633 -8.731 -6.144 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.763 -8.961 -7.814 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.948 -9.377 -9.036 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.039 -7.172 -8.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.834 -6.757 -7.514 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.142 -5.773 -9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.040 -7.090 -9.256 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.361 -8.590 -10.762 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.447 -7.263 -11.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.783 -7.526 -12.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.585 -6.030 -12.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.532 -7.315 -11.708 1.00 0.00 H new ATOM 453 N GLU A 31 -12.564 -10.257 -8.343 1.00 0.00 N ATOM 454 CA GLU A 31 -13.888 -10.280 -8.939 1.00 0.00 C ATOM 455 C GLU A 31 -14.957 -10.431 -7.893 1.00 0.00 C ATOM 456 O GLU A 31 -16.000 -9.860 -8.022 1.00 0.00 O ATOM 457 CB GLU A 31 -14.010 -11.392 -9.977 1.00 0.00 C ATOM 458 CG GLU A 31 -13.991 -12.788 -9.389 1.00 0.00 C ATOM 459 CD GLU A 31 -13.982 -13.878 -10.443 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.051 -14.182 -10.999 1.00 0.00 O ATOM 461 OE2 GLU A 31 -12.903 -14.447 -10.706 1.00 0.00 O ATOM 0 H GLU A 31 -11.978 -11.054 -8.591 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.030 -9.323 -9.441 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.937 -11.256 -10.533 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.193 -11.299 -10.692 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.111 -12.897 -8.755 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.863 -12.918 -8.748 1.00 0.00 H new ATOM 468 N ALA A 32 -14.682 -11.199 -6.841 1.00 0.00 N ATOM 469 CA ALA A 32 -15.661 -11.393 -5.784 1.00 0.00 C ATOM 470 C ALA A 32 -15.979 -10.079 -5.124 1.00 0.00 C ATOM 471 O ALA A 32 -17.121 -9.827 -4.739 1.00 0.00 O ATOM 472 CB ALA A 32 -15.163 -12.377 -4.754 1.00 0.00 C ATOM 0 H ALA A 32 -13.799 -11.690 -6.702 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.567 -11.799 -6.235 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.916 -12.502 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.972 -13.338 -5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.241 -12.003 -4.309 1.00 0.00 H new ATOM 478 N ALA A 33 -14.963 -9.232 -5.014 1.00 0.00 N ATOM 479 CA ALA A 33 -15.133 -7.934 -4.408 1.00 0.00 C ATOM 480 C ALA A 33 -16.004 -7.054 -5.283 1.00 0.00 C ATOM 481 O ALA A 33 -16.988 -6.516 -4.816 1.00 0.00 O ATOM 482 CB ALA A 33 -13.773 -7.278 -4.158 1.00 0.00 C ATOM 0 H ALA A 33 -14.016 -9.428 -5.339 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.631 -8.060 -3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.920 -6.300 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.183 -7.906 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.246 -7.160 -5.105 1.00 0.00 H new ATOM 488 N PHE A 34 -15.656 -6.945 -6.568 1.00 0.00 N ATOM 489 CA PHE A 34 -16.431 -6.111 -7.498 1.00 0.00 C ATOM 490 C PHE A 34 -17.806 -6.676 -7.783 1.00 0.00 C ATOM 491 O PHE A 34 -18.787 -5.934 -7.846 1.00 0.00 O ATOM 492 CB PHE A 34 -15.682 -5.882 -8.803 1.00 0.00 C ATOM 493 CG PHE A 34 -14.490 -5.021 -8.635 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.222 -5.556 -8.714 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.634 -3.670 -8.374 1.00 0.00 C ATOM 496 CE1 PHE A 34 -12.117 -4.764 -8.538 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.525 -2.872 -8.200 1.00 0.00 C ATOM 498 CZ PHE A 34 -12.264 -3.428 -8.283 1.00 0.00 C ATOM 0 H PHE A 34 -14.854 -7.416 -6.987 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.566 -5.152 -6.997 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.375 -6.844 -9.214 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.356 -5.425 -9.528 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.098 -6.610 -8.917 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.622 -3.239 -8.306 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.129 -5.195 -8.601 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.641 -1.817 -8.000 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.391 -2.807 -8.146 1.00 0.00 H new ATOM 508 N GLU A 35 -17.874 -7.978 -7.965 1.00 0.00 N ATOM 509 CA GLU A 35 -19.121 -8.640 -8.261 1.00 0.00 C ATOM 510 C GLU A 35 -20.127 -8.380 -7.165 1.00 0.00 C ATOM 511 O GLU A 35 -21.240 -7.909 -7.424 1.00 0.00 O ATOM 512 CB GLU A 35 -18.902 -10.141 -8.432 1.00 0.00 C ATOM 513 CG GLU A 35 -20.167 -10.882 -8.821 1.00 0.00 C ATOM 514 CD GLU A 35 -19.930 -12.357 -9.062 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.243 -13.166 -8.172 1.00 0.00 O ATOM 516 OE2 GLU A 35 -19.423 -12.708 -10.149 1.00 0.00 O ATOM 0 H GLU A 35 -17.069 -8.602 -7.912 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.511 -8.238 -9.196 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.141 -10.307 -9.194 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.516 -10.555 -7.500 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.910 -10.762 -8.033 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.583 -10.433 -9.723 1.00 0.00 H new ATOM 523 N ALA A 36 -19.727 -8.650 -5.936 1.00 0.00 N ATOM 524 CA ALA A 36 -20.586 -8.403 -4.800 1.00 0.00 C ATOM 525 C ALA A 36 -20.829 -6.910 -4.619 1.00 0.00 C ATOM 526 O ALA A 36 -21.932 -6.488 -4.277 1.00 0.00 O ATOM 527 CB ALA A 36 -20.003 -8.995 -3.541 1.00 0.00 C ATOM 0 H ALA A 36 -18.814 -9.040 -5.702 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.542 -8.888 -4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.669 -8.794 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.889 -10.072 -3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.029 -8.547 -3.346 1.00 0.00 H new ATOM 533 N ALA A 37 -19.785 -6.115 -4.864 1.00 0.00 N ATOM 534 CA ALA A 37 -19.853 -4.670 -4.720 1.00 0.00 C ATOM 535 C ALA A 37 -20.929 -4.072 -5.603 1.00 0.00 C ATOM 536 O ALA A 37 -21.778 -3.336 -5.127 1.00 0.00 O ATOM 537 CB ALA A 37 -18.510 -4.048 -5.047 1.00 0.00 C ATOM 0 H ALA A 37 -18.874 -6.459 -5.167 1.00 0.00 H new ATOM 0 HA ALA A 37 -20.110 -4.452 -3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.574 -2.966 -4.936 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.753 -4.439 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -18.237 -4.292 -6.074 1.00 0.00 H new ATOM 543 N CYS A 38 -20.898 -4.392 -6.888 1.00 0.00 N ATOM 544 CA CYS A 38 -21.889 -3.860 -7.809 1.00 0.00 C ATOM 545 C CYS A 38 -23.286 -4.405 -7.503 1.00 0.00 C ATOM 546 O CYS A 38 -24.287 -3.694 -7.640 1.00 0.00 O ATOM 547 CB CYS A 38 -21.501 -4.110 -9.262 1.00 0.00 C ATOM 548 SG CYS A 38 -21.259 -5.846 -9.695 1.00 0.00 S ATOM 0 H CYS A 38 -20.206 -5.010 -7.312 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.918 -2.780 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -22.275 -3.694 -9.907 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.582 -3.565 -9.476 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.214 -6.562 -8.611 1.00 0.00 H new ATOM 554 N ALA A 39 -23.347 -5.677 -7.090 1.00 0.00 N ATOM 555 CA ALA A 39 -24.612 -6.292 -6.713 1.00 0.00 C ATOM 556 C ALA A 39 -25.224 -5.534 -5.545 1.00 0.00 C ATOM 557 O ALA A 39 -26.410 -5.164 -5.565 1.00 0.00 O ATOM 558 CB ALA A 39 -24.408 -7.758 -6.350 1.00 0.00 C ATOM 0 H ALA A 39 -22.537 -6.292 -7.011 1.00 0.00 H new ATOM 0 HA ALA A 39 -25.294 -6.245 -7.562 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.364 -8.200 -6.071 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.998 -8.291 -7.207 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.716 -7.832 -5.511 1.00 0.00 H new ATOM 564 N ALA A 40 -24.405 -5.291 -4.538 1.00 0.00 N ATOM 565 CA ALA A 40 -24.813 -4.528 -3.363 1.00 0.00 C ATOM 566 C ALA A 40 -25.138 -3.094 -3.743 1.00 0.00 C ATOM 567 O ALA A 40 -26.060 -2.498 -3.204 1.00 0.00 O ATOM 568 CB ALA A 40 -23.721 -4.567 -2.306 1.00 0.00 C ATOM 0 H ALA A 40 -23.438 -5.615 -4.508 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.713 -4.982 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.038 -3.994 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.535 -5.600 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.806 -4.135 -2.712 1.00 0.00 H new ATOM 574 N ALA A 41 -24.379 -2.563 -4.694 1.00 0.00 N ATOM 575 CA ALA A 41 -24.554 -1.191 -5.165 1.00 0.00 C ATOM 576 C ALA A 41 -25.925 -0.973 -5.764 1.00 0.00 C ATOM 577 O ALA A 41 -26.549 0.055 -5.514 1.00 0.00 O ATOM 578 CB ALA A 41 -23.484 -0.832 -6.183 1.00 0.00 C ATOM 0 H ALA A 41 -23.626 -3.069 -5.161 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.457 -0.539 -4.297 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.633 0.194 -6.521 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.500 -0.924 -5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.551 -1.508 -7.035 1.00 0.00 H new ATOM 584 N SER A 42 -26.404 -1.931 -6.546 1.00 0.00 N ATOM 585 CA SER A 42 -27.715 -1.791 -7.148 1.00 0.00 C ATOM 586 C SER A 42 -28.774 -1.677 -6.057 1.00 0.00 C ATOM 587 O SER A 42 -29.644 -0.812 -6.098 1.00 0.00 O ATOM 588 CB SER A 42 -28.027 -2.976 -8.048 1.00 0.00 C ATOM 589 OG SER A 42 -27.023 -3.143 -9.044 1.00 0.00 O ATOM 0 H SER A 42 -25.913 -2.796 -6.773 1.00 0.00 H new ATOM 0 HA SER A 42 -27.720 -0.887 -7.756 1.00 0.00 H new ATOM 0 HB2 SER A 42 -28.102 -3.883 -7.448 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.996 -2.829 -8.525 1.00 0.00 H new ATOM 0 HG SER A 42 -26.190 -3.440 -8.622 1.00 0.00 H new ATOM 595 N ASN A 43 -28.653 -2.546 -5.063 1.00 0.00 N ATOM 596 CA ASN A 43 -29.551 -2.562 -3.915 1.00 0.00 C ATOM 597 C ASN A 43 -29.448 -1.259 -3.136 1.00 0.00 C ATOM 598 O ASN A 43 -30.454 -0.636 -2.800 1.00 0.00 O ATOM 599 CB ASN A 43 -29.172 -3.739 -2.999 1.00 0.00 C ATOM 600 CG ASN A 43 -29.958 -3.776 -1.689 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.133 -3.425 -1.636 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.298 -4.204 -0.621 1.00 0.00 N ATOM 0 H ASN A 43 -27.927 -3.262 -5.029 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.576 -2.675 -4.267 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -29.335 -4.673 -3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -28.107 -3.683 -2.772 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.767 -4.250 0.284 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.322 -4.487 -0.704 1.00 0.00 H new ATOM 609 N ALA A 44 -28.218 -0.846 -2.875 1.00 0.00 N ATOM 610 CA ALA A 44 -27.954 0.344 -2.102 1.00 0.00 C ATOM 611 C ALA A 44 -28.513 1.592 -2.773 1.00 0.00 C ATOM 612 O ALA A 44 -29.264 2.348 -2.164 1.00 0.00 O ATOM 613 CB ALA A 44 -26.457 0.497 -1.862 1.00 0.00 C ATOM 0 H ALA A 44 -27.379 -1.330 -3.195 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.461 0.232 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.272 1.399 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.085 -0.371 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.941 0.573 -2.819 1.00 0.00 H new ATOM 619 N ILE A 45 -28.178 1.778 -4.035 1.00 0.00 N ATOM 620 CA ILE A 45 -28.605 2.954 -4.776 1.00 0.00 C ATOM 621 C ILE A 45 -30.123 2.985 -4.942 1.00 0.00 C ATOM 622 O ILE A 45 -30.757 4.022 -4.722 1.00 0.00 O ATOM 623 CB ILE A 45 -27.931 3.015 -6.165 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.420 3.252 -6.028 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.570 4.092 -7.051 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.677 3.197 -7.344 1.00 0.00 C ATOM 0 H ILE A 45 -27.608 1.126 -4.574 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.298 3.825 -4.197 1.00 0.00 H new ATOM 0 HB ILE A 45 -28.086 2.051 -6.650 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.254 4.226 -5.567 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.003 2.504 -5.353 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.072 4.108 -8.021 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.628 3.868 -7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.465 5.066 -6.573 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.615 3.373 -7.170 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.812 2.215 -7.798 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.067 3.963 -8.014 1.00 0.00 H new ATOM 638 N LYS A 46 -30.701 1.840 -5.289 1.00 0.00 N ATOM 639 CA LYS A 46 -32.135 1.741 -5.498 1.00 0.00 C ATOM 640 C LYS A 46 -32.916 2.065 -4.219 1.00 0.00 C ATOM 641 O LYS A 46 -33.986 2.661 -4.266 1.00 0.00 O ATOM 642 CB LYS A 46 -32.516 0.363 -6.047 1.00 0.00 C ATOM 643 CG LYS A 46 -33.994 0.229 -6.407 1.00 0.00 C ATOM 644 CD LYS A 46 -34.279 -1.064 -7.158 1.00 0.00 C ATOM 645 CE LYS A 46 -33.929 -2.285 -6.337 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.228 -3.542 -7.065 1.00 0.00 N ATOM 0 H LYS A 46 -30.194 0.967 -5.431 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.411 2.487 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.916 0.157 -6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -32.262 -0.395 -5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -34.594 0.261 -5.497 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -34.297 1.079 -7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -35.334 -1.100 -7.430 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -33.710 -1.077 -8.087 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.871 -2.258 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.487 -2.266 -5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -33.975 -4.356 -6.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -35.243 -3.580 -7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.677 -3.572 -7.946 1.00 0.00 H new ATOM 660 N PHE A 47 -32.354 1.687 -3.088 1.00 0.00 N ATOM 661 CA PHE A 47 -32.980 1.922 -1.794 1.00 0.00 C ATOM 662 C PHE A 47 -32.638 3.293 -1.219 1.00 0.00 C ATOM 663 O PHE A 47 -33.152 3.672 -0.167 1.00 0.00 O ATOM 664 CB PHE A 47 -32.570 0.832 -0.820 1.00 0.00 C ATOM 665 CG PHE A 47 -33.478 -0.354 -0.811 1.00 0.00 C ATOM 666 CD1 PHE A 47 -33.865 -0.969 -1.991 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.947 -0.853 0.390 1.00 0.00 C ATOM 668 CE1 PHE A 47 -34.711 -2.061 -1.973 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.791 -1.944 0.416 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.174 -2.549 -0.768 1.00 0.00 C ATOM 0 H PHE A 47 -31.454 1.210 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 47 -34.059 1.899 -1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.561 0.501 -1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -32.531 1.254 0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -33.501 -0.591 -2.935 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.650 -0.384 1.317 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -35.009 -2.531 -2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.152 -2.325 1.360 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.835 -3.403 -0.749 1.00 0.00 H new ATOM 680 N GLY A 48 -31.780 4.032 -1.901 1.00 0.00 N ATOM 681 CA GLY A 48 -31.402 5.346 -1.408 1.00 0.00 C ATOM 682 C GLY A 48 -30.412 5.261 -0.281 1.00 0.00 C ATOM 683 O GLY A 48 -30.250 6.209 0.486 1.00 0.00 O ATOM 0 H GLY A 48 -31.340 3.754 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.974 5.930 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.292 5.876 -1.069 1.00 0.00 H new ATOM 687 N HIS A 49 -29.761 4.118 -0.173 1.00 0.00 N ATOM 688 CA HIS A 49 -28.750 3.905 0.842 1.00 0.00 C ATOM 689 C HIS A 49 -27.593 4.838 0.582 1.00 0.00 C ATOM 690 O HIS A 49 -27.234 5.072 -0.577 1.00 0.00 O ATOM 691 CB HIS A 49 -28.264 2.447 0.825 1.00 0.00 C ATOM 692 CG HIS A 49 -29.304 1.447 1.251 1.00 0.00 C ATOM 693 ND1 HIS A 49 -30.524 1.806 1.778 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.294 0.091 1.231 1.00 0.00 C ATOM 695 CE1 HIS A 49 -31.217 0.719 2.064 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.492 -0.338 1.744 1.00 0.00 N ATOM 0 H HIS A 49 -29.918 3.316 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.177 4.108 1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.928 2.199 -0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.398 2.356 1.481 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -28.490 -0.537 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -32.210 0.698 2.488 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -30.776 -1.311 1.859 1.00 0.00 H new ATOM 704 N GLU A 50 -27.031 5.408 1.633 1.00 0.00 N ATOM 705 CA GLU A 50 -25.933 6.335 1.463 1.00 0.00 C ATOM 706 C GLU A 50 -24.769 5.658 0.790 1.00 0.00 C ATOM 707 O GLU A 50 -24.347 4.570 1.196 1.00 0.00 O ATOM 708 CB GLU A 50 -25.475 6.937 2.787 1.00 0.00 C ATOM 709 CG GLU A 50 -24.355 7.967 2.612 1.00 0.00 C ATOM 710 CD GLU A 50 -23.803 8.485 3.909 1.00 0.00 C ATOM 711 OE1 GLU A 50 -24.585 8.955 4.752 1.00 0.00 O ATOM 712 OE2 GLU A 50 -22.569 8.435 4.089 1.00 0.00 O ATOM 0 H GLU A 50 -27.314 5.247 2.600 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.300 7.146 0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.325 7.410 3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.130 6.139 3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.546 7.517 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.733 8.806 2.027 1.00 0.00 H new ATOM 719 N VAL A 51 -24.255 6.304 -0.229 1.00 0.00 N ATOM 720 CA VAL A 51 -23.127 5.802 -0.957 1.00 0.00 C ATOM 721 C VAL A 51 -21.886 6.518 -0.483 1.00 0.00 C ATOM 722 O VAL A 51 -21.845 7.754 -0.453 1.00 0.00 O ATOM 723 CB VAL A 51 -23.290 6.041 -2.479 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.093 5.494 -3.249 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.586 5.427 -2.987 1.00 0.00 C ATOM 0 H VAL A 51 -24.612 7.195 -0.573 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.050 4.729 -0.781 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.335 7.117 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.233 5.675 -4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.185 5.994 -2.912 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.005 4.422 -3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.679 5.607 -4.058 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.578 4.353 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.431 5.880 -2.468 1.00 0.00 H new ATOM 735 N ARG A 52 -20.898 5.765 -0.082 1.00 0.00 N ATOM 736 CA ARG A 52 -19.660 6.342 0.356 1.00 0.00 C ATOM 737 C ARG A 52 -18.517 5.604 -0.299 1.00 0.00 C ATOM 738 O ARG A 52 -18.285 4.438 -0.032 1.00 0.00 O ATOM 739 CB ARG A 52 -19.530 6.225 1.872 1.00 0.00 C ATOM 740 CG ARG A 52 -18.465 7.115 2.486 1.00 0.00 C ATOM 741 CD ARG A 52 -18.986 8.532 2.722 1.00 0.00 C ATOM 742 NE ARG A 52 -19.046 9.335 1.495 1.00 0.00 N ATOM 743 CZ ARG A 52 -20.153 9.935 1.027 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.348 9.652 1.542 1.00 0.00 N ATOM 745 NH2 ARG A 52 -20.068 10.765 -0.007 1.00 0.00 N ATOM 0 H ARG A 52 -20.928 4.746 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.637 7.396 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.492 6.466 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.309 5.188 2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -18.132 6.687 3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.596 7.151 1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.981 8.478 3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.344 9.033 3.446 1.00 0.00 H new ATOM 0 HE ARG A 52 -18.185 9.445 0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.429 8.974 2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.182 10.114 1.179 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -19.164 10.945 -0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.907 11.222 -0.364 1.00 0.00 H new ATOM 759 N ILE A 53 -17.812 6.268 -1.155 1.00 0.00 N ATOM 760 CA ILE A 53 -16.681 5.663 -1.792 1.00 0.00 C ATOM 761 C ILE A 53 -15.429 6.278 -1.246 1.00 0.00 C ATOM 762 O ILE A 53 -15.180 7.472 -1.427 1.00 0.00 O ATOM 763 CB ILE A 53 -16.733 5.820 -3.330 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.015 5.187 -3.871 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.504 5.187 -3.975 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.224 5.393 -5.345 1.00 0.00 C ATOM 0 H ILE A 53 -17.997 7.232 -1.432 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.695 4.594 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.734 6.881 -3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.995 4.117 -3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.868 5.601 -3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.558 5.307 -5.057 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.604 5.675 -3.600 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.470 4.126 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.154 4.914 -5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.278 6.460 -5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.392 4.954 -5.895 1.00 0.00 H new ATOM 778 N THR A 54 -14.642 5.485 -0.571 1.00 0.00 N ATOM 779 CA THR A 54 -13.466 5.998 0.016 1.00 0.00 C ATOM 780 C THR A 54 -12.211 5.446 -0.649 1.00 0.00 C ATOM 781 O THR A 54 -11.762 4.318 -0.389 1.00 0.00 O ATOM 782 CB THR A 54 -13.432 5.816 1.568 1.00 0.00 C ATOM 783 OG1 THR A 54 -12.208 6.338 2.099 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.590 4.358 1.984 1.00 0.00 C ATOM 0 H THR A 54 -14.805 4.489 -0.422 1.00 0.00 H new ATOM 0 HA THR A 54 -13.481 7.073 -0.163 1.00 0.00 H new ATOM 0 HB THR A 54 -14.279 6.369 1.974 1.00 0.00 H new ATOM 0 HG1 THR A 54 -12.197 6.221 3.072 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.560 4.284 3.071 1.00 0.00 H new ATOM 0 HG22 THR A 54 -14.545 3.977 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.779 3.768 1.558 1.00 0.00 H new ATOM 792 N VAL A 55 -11.695 6.231 -1.554 1.00 0.00 N ATOM 793 CA VAL A 55 -10.436 5.962 -2.191 1.00 0.00 C ATOM 794 C VAL A 55 -9.387 6.893 -1.581 1.00 0.00 C ATOM 795 O VAL A 55 -9.456 8.113 -1.741 1.00 0.00 O ATOM 796 CB VAL A 55 -10.504 6.138 -3.742 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.336 5.029 -4.368 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.083 7.501 -4.125 1.00 0.00 C ATOM 0 H VAL A 55 -12.144 7.089 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.167 4.920 -2.019 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.485 6.081 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.373 5.167 -5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -10.885 4.063 -4.141 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.348 5.061 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.116 7.590 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.092 7.594 -3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.454 8.292 -3.715 1.00 0.00 H new