USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=11 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 130:sc= 0.131 USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.469 K(o=0.6,f=-3.2!) USER MOD Single : A 5 TYR OH : rot -134:sc= 0.0866 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 13 ASN : amide:sc= -1.54! K(o=-1.5!,f=-0.078) 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 2:sc= 0.583 USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0351) USER MOD Single : A 38 CYS SG : rot -10:sc= 0.323 USER MOD Single : A 42 SER OG : rot 67:sc= 1.17 USER MOD Single : A 43 ASN : amide:sc= -0.0205 X(o=-0.021,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -8.73! C(o=-8.7!,f=-10!) USER MOD Single : A 54 THR OG1 : rot 22:sc= 0.958 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -4.563 -6.390 -5.160 1.00 0.00 N ATOM 48 CA ALA A 4 -5.310 -5.198 -4.826 1.00 0.00 C ATOM 49 C ALA A 4 -6.626 -5.597 -4.194 1.00 0.00 C ATOM 50 O ALA A 4 -7.463 -6.238 -4.836 1.00 0.00 O ATOM 51 CB ALA A 4 -5.546 -4.352 -6.072 1.00 0.00 C ATOM 0 HA ALA A 4 -4.739 -4.599 -4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.110 -3.458 -5.804 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.587 -4.061 -6.501 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.110 -4.931 -6.803 1.00 0.00 H new ATOM 57 N TYR A 5 -6.796 -5.247 -2.938 1.00 0.00 N ATOM 58 CA TYR A 5 -7.982 -5.622 -2.192 1.00 0.00 C ATOM 59 C TYR A 5 -8.809 -4.407 -1.796 1.00 0.00 C ATOM 60 O TYR A 5 -8.270 -3.360 -1.421 1.00 0.00 O ATOM 61 CB TYR A 5 -7.587 -6.435 -0.948 1.00 0.00 C ATOM 62 CG TYR A 5 -8.739 -6.760 -0.013 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.806 -7.546 -0.429 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.749 -6.281 1.288 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.855 -7.838 0.427 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.785 -6.570 2.152 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.835 -7.344 1.719 1.00 0.00 C ATOM 68 OH TYR A 5 -11.875 -7.624 2.578 1.00 0.00 O ATOM 0 H TYR A 5 -6.122 -4.698 -2.405 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.603 -6.239 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.125 -7.368 -1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.831 -5.880 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.818 -7.936 -1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.929 -5.669 1.632 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.681 -8.446 0.089 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.771 -6.190 3.163 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.152 -6.802 3.035 1.00 0.00 H new ATOM 78 N TYR A 6 -10.112 -4.543 -1.916 1.00 0.00 N ATOM 79 CA TYR A 6 -11.033 -3.516 -1.492 1.00 0.00 C ATOM 80 C TYR A 6 -11.921 -4.064 -0.406 1.00 0.00 C ATOM 81 O TYR A 6 -12.693 -4.989 -0.633 1.00 0.00 O ATOM 82 CB TYR A 6 -11.876 -3.027 -2.669 1.00 0.00 C ATOM 83 CG TYR A 6 -11.116 -2.134 -3.615 1.00 0.00 C ATOM 84 CD1 TYR A 6 -10.188 -2.657 -4.507 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.324 -0.767 -3.610 1.00 0.00 C ATOM 86 CE1 TYR A 6 -9.487 -1.838 -5.363 1.00 0.00 C ATOM 87 CE2 TYR A 6 -10.631 0.058 -4.464 1.00 0.00 C ATOM 88 CZ TYR A 6 -9.713 -0.482 -5.337 1.00 0.00 C ATOM 89 OH TYR A 6 -9.008 0.346 -6.178 1.00 0.00 O ATOM 0 H TYR A 6 -10.561 -5.370 -2.311 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.468 -2.667 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.255 -3.889 -3.219 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -12.742 -2.487 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.014 -3.723 -4.529 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.042 -0.341 -2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.766 -2.257 -6.049 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -10.806 1.124 -4.450 1.00 0.00 H new ATOM 0 HH TYR A 6 -9.629 0.938 -6.650 1.00 0.00 H new ATOM 99 N ASP A 7 -11.799 -3.506 0.772 1.00 0.00 N ATOM 100 CA ASP A 7 -12.605 -3.932 1.889 1.00 0.00 C ATOM 101 C ASP A 7 -13.860 -3.079 1.971 1.00 0.00 C ATOM 102 O ASP A 7 -13.787 -1.862 2.069 1.00 0.00 O ATOM 103 CB ASP A 7 -11.789 -3.900 3.202 1.00 0.00 C ATOM 104 CG ASP A 7 -12.580 -4.338 4.422 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.283 -5.375 4.341 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.471 -3.662 5.485 1.00 0.00 O ATOM 0 H ASP A 7 -11.146 -2.752 0.983 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.913 -4.967 1.738 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.917 -4.546 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.418 -2.888 3.364 1.00 0.00 H new ATOM 111 N ILE A 8 -15.003 -3.703 1.874 1.00 0.00 N ATOM 112 CA ILE A 8 -16.247 -2.967 1.869 1.00 0.00 C ATOM 113 C ILE A 8 -17.025 -3.138 3.158 1.00 0.00 C ATOM 114 O ILE A 8 -16.921 -4.158 3.841 1.00 0.00 O ATOM 115 CB ILE A 8 -17.147 -3.341 0.661 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.456 -4.847 0.650 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.496 -2.902 -0.646 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.442 -5.257 -0.421 1.00 0.00 C ATOM 0 H ILE A 8 -15.103 -4.715 1.797 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.964 -1.918 1.777 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.094 -2.811 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.527 -5.399 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.851 -5.135 1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.141 -3.172 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.350 -1.822 -0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.532 -3.398 -0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.611 -6.333 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.385 -4.733 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.041 -5.001 -1.402 1.00 0.00 H new ATOM 130 N VAL A 9 -17.803 -2.131 3.483 1.00 0.00 N ATOM 131 CA VAL A 9 -18.646 -2.155 4.660 1.00 0.00 C ATOM 132 C VAL A 9 -20.077 -2.326 4.219 1.00 0.00 C ATOM 133 O VAL A 9 -20.518 -1.666 3.280 1.00 0.00 O ATOM 134 CB VAL A 9 -18.499 -0.869 5.523 1.00 0.00 C ATOM 135 CG1 VAL A 9 -17.135 -0.821 6.183 1.00 0.00 C ATOM 136 CG2 VAL A 9 -18.727 0.385 4.687 1.00 0.00 C ATOM 0 H VAL A 9 -17.870 -1.271 2.939 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.334 -2.989 5.289 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.262 -0.901 6.300 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -17.052 0.086 6.782 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -17.011 -1.693 6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -16.360 -0.822 5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -18.618 1.267 5.317 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -17.995 0.422 3.880 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -19.732 0.363 4.265 1.00 0.00 H new ATOM 146 N GLY A 10 -20.806 -3.199 4.883 1.00 0.00 N ATOM 147 CA GLY A 10 -22.121 -3.514 4.414 1.00 0.00 C ATOM 148 C GLY A 10 -23.232 -3.019 5.295 1.00 0.00 C ATOM 149 O GLY A 10 -23.355 -3.410 6.459 1.00 0.00 O ATOM 0 H GLY A 10 -20.512 -3.688 5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.249 -3.091 3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.208 -4.596 4.314 1.00 0.00 H new ATOM 153 N SER A 11 -24.020 -2.135 4.728 1.00 0.00 N ATOM 154 CA SER A 11 -25.189 -1.576 5.356 1.00 0.00 C ATOM 155 C SER A 11 -26.132 -1.087 4.263 1.00 0.00 C ATOM 156 O SER A 11 -25.700 -0.401 3.332 1.00 0.00 O ATOM 157 CB SER A 11 -24.790 -0.419 6.268 1.00 0.00 C ATOM 158 OG SER A 11 -25.930 0.256 6.791 1.00 0.00 O ATOM 0 H SER A 11 -23.858 -1.776 3.787 1.00 0.00 H new ATOM 0 HA SER A 11 -25.686 -2.332 5.964 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.182 -0.796 7.090 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.172 0.286 5.712 1.00 0.00 H new ATOM 0 HG SER A 11 -25.638 0.989 7.372 1.00 0.00 H new ATOM 164 N ASP A 12 -27.403 -1.443 4.350 1.00 0.00 N ATOM 165 CA ASP A 12 -28.371 -1.017 3.344 1.00 0.00 C ATOM 166 C ASP A 12 -28.687 0.470 3.454 1.00 0.00 C ATOM 167 O ASP A 12 -29.333 1.034 2.578 1.00 0.00 O ATOM 168 CB ASP A 12 -29.658 -1.850 3.396 1.00 0.00 C ATOM 169 CG ASP A 12 -30.346 -1.820 4.742 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.829 -2.444 5.696 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.417 -1.206 4.846 1.00 0.00 O ATOM 0 H ASP A 12 -27.789 -2.020 5.097 1.00 0.00 H new ATOM 0 HA ASP A 12 -27.904 -1.189 2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.349 -1.484 2.636 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.422 -2.883 3.141 1.00 0.00 H new ATOM 176 N ASN A 13 -28.228 1.106 4.528 1.00 0.00 N ATOM 177 CA ASN A 13 -28.429 2.542 4.681 1.00 0.00 C ATOM 178 C ASN A 13 -27.144 3.288 4.388 1.00 0.00 C ATOM 179 O ASN A 13 -27.169 4.418 3.902 1.00 0.00 O ATOM 180 CB ASN A 13 -28.920 2.895 6.086 1.00 0.00 C ATOM 181 CG ASN A 13 -30.373 2.510 6.336 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.757 2.211 7.466 1.00 0.00 O ATOM 183 ND2 ASN A 13 -31.193 2.538 5.299 1.00 0.00 N ATOM 0 H ASN A 13 -27.723 0.659 5.293 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.195 2.843 3.967 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.288 2.394 6.820 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.804 3.967 6.244 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -32.179 2.307 5.422 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.840 2.791 4.376 1.00 0.00 H new ATOM 190 N ARG A 14 -26.016 2.651 4.664 1.00 0.00 N ATOM 191 CA ARG A 14 -24.725 3.243 4.371 1.00 0.00 C ATOM 192 C ARG A 14 -23.793 2.209 3.855 1.00 0.00 C ATOM 193 O ARG A 14 -23.357 1.342 4.593 1.00 0.00 O ATOM 194 CB ARG A 14 -24.078 3.850 5.587 1.00 0.00 C ATOM 195 CG ARG A 14 -24.876 4.887 6.292 1.00 0.00 C ATOM 196 CD ARG A 14 -23.966 5.667 7.179 1.00 0.00 C ATOM 197 NE ARG A 14 -23.194 6.643 6.404 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.286 7.477 6.899 1.00 0.00 C ATOM 199 NH1 ARG A 14 -21.852 7.345 8.148 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.803 8.439 6.127 1.00 0.00 N ATOM 0 H ARG A 14 -25.971 1.725 5.090 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.911 4.024 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.851 3.051 6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.127 4.291 5.288 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.359 5.547 5.572 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -25.668 4.421 6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -24.549 6.182 7.943 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -23.288 4.990 7.698 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.369 6.685 5.400 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -22.216 6.597 8.738 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.155 7.992 8.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.129 8.533 5.165 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.105 9.086 6.495 1.00 0.00 H new ATOM 214 N TRP A 15 -23.450 2.296 2.638 1.00 0.00 N ATOM 215 CA TRP A 15 -22.555 1.346 2.108 1.00 0.00 C ATOM 216 C TRP A 15 -21.422 2.083 1.459 1.00 0.00 C ATOM 217 O TRP A 15 -21.638 2.953 0.596 1.00 0.00 O ATOM 218 CB TRP A 15 -23.291 0.427 1.148 1.00 0.00 C ATOM 219 CG TRP A 15 -22.552 -0.843 0.846 1.00 0.00 C ATOM 220 CD1 TRP A 15 -21.307 -0.949 0.317 1.00 0.00 C ATOM 221 CD2 TRP A 15 -23.013 -2.186 1.059 1.00 0.00 C ATOM 222 NE1 TRP A 15 -20.950 -2.267 0.193 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.982 -3.049 0.641 1.00 0.00 C ATOM 224 CE3 TRP A 15 -24.189 -2.741 1.567 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -22.091 -4.436 0.718 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -24.301 -4.119 1.639 1.00 0.00 C ATOM 227 CH2 TRP A 15 -23.256 -4.951 1.220 1.00 0.00 C ATOM 0 H TRP A 15 -23.771 3.011 1.986 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.141 0.709 2.890 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.265 0.179 1.570 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.474 0.961 0.216 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -20.685 -0.113 0.034 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -20.062 -2.609 -0.173 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -24.998 -2.106 1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.287 -5.080 0.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -25.209 -4.559 2.024 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -23.371 -6.022 1.294 1.00 0.00 H new ATOM 238 N GLY A 16 -20.229 1.738 1.864 1.00 0.00 N ATOM 239 CA GLY A 16 -19.081 2.457 1.426 1.00 0.00 C ATOM 240 C GLY A 16 -18.038 1.579 0.807 1.00 0.00 C ATOM 241 O GLY A 16 -17.808 0.450 1.259 1.00 0.00 O ATOM 0 H GLY A 16 -20.035 0.962 2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.387 3.213 0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.646 2.986 2.274 1.00 0.00 H new ATOM 245 N ILE A 17 -17.407 2.086 -0.227 1.00 0.00 N ATOM 246 CA ILE A 17 -16.349 1.372 -0.895 1.00 0.00 C ATOM 247 C ILE A 17 -15.014 1.953 -0.448 1.00 0.00 C ATOM 248 O ILE A 17 -14.669 3.085 -0.797 1.00 0.00 O ATOM 249 CB ILE A 17 -16.476 1.473 -2.447 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.845 0.935 -2.927 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.339 0.723 -3.131 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.980 1.941 -2.838 1.00 0.00 C ATOM 0 H ILE A 17 -17.613 3.002 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.417 0.317 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.409 2.526 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -17.749 0.604 -3.961 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.105 0.058 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.447 0.806 -4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.385 1.153 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.371 -0.328 -2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.902 1.482 -3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -19.107 2.255 -1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.746 2.809 -3.454 1.00 0.00 H new ATOM 264 N ARG A 18 -14.277 1.181 0.333 1.00 0.00 N ATOM 265 CA ARG A 18 -13.017 1.635 0.890 1.00 0.00 C ATOM 266 C ARG A 18 -11.843 0.767 0.438 1.00 0.00 C ATOM 267 O ARG A 18 -11.831 -0.452 0.617 1.00 0.00 O ATOM 268 CB ARG A 18 -13.143 1.767 2.441 1.00 0.00 C ATOM 269 CG ARG A 18 -11.983 1.241 3.304 1.00 0.00 C ATOM 270 CD ARG A 18 -12.303 -0.168 3.795 1.00 0.00 C ATOM 271 NE ARG A 18 -11.475 -0.634 4.912 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.354 -1.342 4.787 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.752 -1.444 3.625 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.839 -1.954 5.842 1.00 0.00 N ATOM 0 H ARG A 18 -14.534 0.230 0.596 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.791 2.627 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.284 2.822 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.051 1.248 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.060 1.233 2.724 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.820 1.904 4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.349 -0.203 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.189 -0.862 2.962 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.781 -0.398 5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.142 -0.978 2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.894 -1.989 3.541 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.301 -1.883 6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.980 -2.497 5.748 1.00 0.00 H new ATOM 288 N HIS A 19 -10.870 1.416 -0.173 1.00 0.00 N ATOM 289 CA HIS A 19 -9.672 0.746 -0.649 1.00 0.00 C ATOM 290 C HIS A 19 -8.819 0.377 0.535 1.00 0.00 C ATOM 291 O HIS A 19 -8.663 1.165 1.456 1.00 0.00 O ATOM 292 CB HIS A 19 -8.895 1.684 -1.613 1.00 0.00 C ATOM 293 CG HIS A 19 -7.629 1.112 -2.223 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.492 0.849 -3.573 1.00 0.00 N ATOM 295 CD2 HIS A 19 -6.432 0.795 -1.667 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.277 0.400 -3.815 1.00 0.00 C ATOM 297 NE2 HIS A 19 -5.614 0.358 -2.678 1.00 0.00 N ATOM 0 H HIS A 19 -10.886 2.420 -0.354 1.00 0.00 H new ATOM 0 HA HIS A 19 -9.940 -0.159 -1.194 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -9.565 1.976 -2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.635 2.593 -1.071 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -8.220 0.982 -4.275 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.172 0.872 -0.622 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.890 0.115 -4.782 1.00 0.00 H new ATOM 305 N ASP A 20 -8.292 -0.826 0.522 1.00 0.00 N ATOM 306 CA ASP A 20 -7.472 -1.288 1.612 1.00 0.00 C ATOM 307 C ASP A 20 -6.109 -0.640 1.497 1.00 0.00 C ATOM 308 O ASP A 20 -5.306 -1.005 0.641 1.00 0.00 O ATOM 309 CB ASP A 20 -7.383 -2.819 1.578 1.00 0.00 C ATOM 310 CG ASP A 20 -7.012 -3.427 2.909 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.377 -4.496 2.917 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.393 -2.853 3.951 1.00 0.00 O ATOM 0 H ASP A 20 -8.418 -1.500 -0.233 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.908 -1.009 2.571 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.342 -3.224 1.256 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.645 -3.116 0.833 1.00 0.00 H new ATOM 388 N TYR A 27 -8.838 -12.287 0.517 1.00 0.00 N ATOM 389 CA TYR A 27 -9.962 -12.342 -0.366 1.00 0.00 C ATOM 390 C TYR A 27 -10.002 -13.687 -1.027 1.00 0.00 C ATOM 391 O TYR A 27 -8.971 -14.209 -1.442 1.00 0.00 O ATOM 392 CB TYR A 27 -9.941 -11.201 -1.411 1.00 0.00 C ATOM 393 CG TYR A 27 -8.637 -11.038 -2.188 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.326 -11.861 -3.268 1.00 0.00 C ATOM 395 CD2 TYR A 27 -7.735 -10.036 -1.853 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.153 -11.689 -3.982 1.00 0.00 C ATOM 397 CE2 TYR A 27 -6.562 -9.860 -2.560 1.00 0.00 C ATOM 398 CZ TYR A 27 -6.275 -10.688 -3.621 1.00 0.00 C ATOM 399 OH TYR A 27 -5.108 -10.505 -4.334 1.00 0.00 O ATOM 0 HA TYR A 27 -10.870 -12.199 0.220 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.748 -11.371 -2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.158 -10.262 -0.901 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.011 -12.646 -3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.956 -9.381 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.926 -12.335 -4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.873 -9.076 -2.282 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.604 -9.758 -3.950 1.00 0.00 H new ATOM 409 N SER A 28 -11.176 -14.271 -1.086 1.00 0.00 N ATOM 410 CA SER A 28 -11.319 -15.566 -1.692 1.00 0.00 C ATOM 411 C SER A 28 -10.971 -15.487 -3.186 1.00 0.00 C ATOM 412 O SER A 28 -10.332 -16.380 -3.747 1.00 0.00 O ATOM 413 CB SER A 28 -12.747 -16.060 -1.502 1.00 0.00 C ATOM 414 OG SER A 28 -13.125 -15.977 -0.132 1.00 0.00 O ATOM 0 H SER A 28 -12.040 -13.869 -0.722 1.00 0.00 H new ATOM 0 HA SER A 28 -10.635 -16.268 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.428 -15.464 -2.110 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.830 -17.091 -1.847 1.00 0.00 H new ATOM 0 HG SER A 28 -14.046 -16.296 -0.027 1.00 0.00 H new ATOM 420 N SER A 29 -11.410 -14.402 -3.813 1.00 0.00 N ATOM 421 CA SER A 29 -11.131 -14.118 -5.212 1.00 0.00 C ATOM 422 C SER A 29 -11.287 -12.616 -5.458 1.00 0.00 C ATOM 423 O SER A 29 -12.074 -11.953 -4.771 1.00 0.00 O ATOM 424 CB SER A 29 -12.079 -14.911 -6.133 1.00 0.00 C ATOM 425 OG SER A 29 -11.911 -16.313 -5.973 1.00 0.00 O ATOM 0 H SER A 29 -11.977 -13.687 -3.357 1.00 0.00 H new ATOM 0 HA SER A 29 -10.110 -14.424 -5.441 1.00 0.00 H new ATOM 0 HB2 SER A 29 -13.112 -14.640 -5.913 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.892 -14.638 -7.171 1.00 0.00 H new ATOM 0 HG SER A 29 -11.237 -16.485 -5.283 1.00 0.00 H new ATOM 431 N LYS A 30 -10.542 -12.086 -6.418 1.00 0.00 N ATOM 432 CA LYS A 30 -10.613 -10.666 -6.762 1.00 0.00 C ATOM 433 C LYS A 30 -12.002 -10.298 -7.273 1.00 0.00 C ATOM 434 O LYS A 30 -12.595 -9.316 -6.827 1.00 0.00 O ATOM 435 CB LYS A 30 -9.566 -10.322 -7.829 1.00 0.00 C ATOM 436 CG LYS A 30 -9.580 -8.860 -8.260 1.00 0.00 C ATOM 437 CD LYS A 30 -8.606 -8.598 -9.398 1.00 0.00 C ATOM 438 CE LYS A 30 -7.169 -8.504 -8.910 1.00 0.00 C ATOM 439 NZ LYS A 30 -6.901 -7.219 -8.215 1.00 0.00 N ATOM 0 H LYS A 30 -9.876 -12.619 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.409 -10.092 -5.858 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.576 -10.568 -7.445 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.733 -10.950 -8.704 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.587 -8.583 -8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.324 -8.228 -7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.687 -9.397 -10.135 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.879 -7.671 -9.902 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.961 -9.333 -8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.491 -8.606 -9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.883 -7.136 -8.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.202 -6.428 -8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.430 -7.192 -7.320 1.00 0.00 H new ATOM 453 N GLU A 31 -12.530 -11.108 -8.185 1.00 0.00 N ATOM 454 CA GLU A 31 -13.816 -10.832 -8.788 1.00 0.00 C ATOM 455 C GLU A 31 -14.930 -10.936 -7.773 1.00 0.00 C ATOM 456 O GLU A 31 -15.897 -10.234 -7.870 1.00 0.00 O ATOM 457 CB GLU A 31 -14.095 -11.763 -9.960 1.00 0.00 C ATOM 458 CG GLU A 31 -14.394 -13.192 -9.554 1.00 0.00 C ATOM 459 CD GLU A 31 -14.718 -14.059 -10.735 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.732 -13.787 -11.408 1.00 0.00 O ATOM 461 OE2 GLU A 31 -13.974 -15.024 -10.997 1.00 0.00 O ATOM 0 H GLU A 31 -12.081 -11.961 -8.519 1.00 0.00 H new ATOM 0 HA GLU A 31 -13.779 -9.809 -9.162 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.940 -11.373 -10.527 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.233 -11.758 -10.628 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.535 -13.606 -9.026 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.232 -13.202 -8.857 1.00 0.00 H new ATOM 468 N ALA A 32 -14.775 -11.813 -6.792 1.00 0.00 N ATOM 469 CA ALA A 32 -15.805 -11.993 -5.781 1.00 0.00 C ATOM 470 C ALA A 32 -16.023 -10.715 -5.011 1.00 0.00 C ATOM 471 O ALA A 32 -17.151 -10.369 -4.670 1.00 0.00 O ATOM 472 CB ALA A 32 -15.443 -13.098 -4.826 1.00 0.00 C ATOM 0 H ALA A 32 -13.953 -12.406 -6.675 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.726 -12.264 -6.297 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.232 -13.209 -4.082 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.329 -14.032 -5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.505 -12.855 -4.327 1.00 0.00 H new ATOM 478 N ALA A 33 -14.940 -10.001 -4.756 1.00 0.00 N ATOM 479 CA ALA A 33 -15.018 -8.771 -4.023 1.00 0.00 C ATOM 480 C ALA A 33 -15.708 -7.705 -4.856 1.00 0.00 C ATOM 481 O ALA A 33 -16.672 -7.107 -4.414 1.00 0.00 O ATOM 482 CB ALA A 33 -13.623 -8.311 -3.609 1.00 0.00 C ATOM 0 H ALA A 33 -13.999 -10.261 -5.051 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.606 -8.938 -3.121 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.698 -7.376 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.161 -9.071 -2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.012 -8.156 -4.498 1.00 0.00 H new ATOM 488 N PHE A 34 -15.232 -7.500 -6.078 1.00 0.00 N ATOM 489 CA PHE A 34 -15.811 -6.490 -6.962 1.00 0.00 C ATOM 490 C PHE A 34 -17.228 -6.828 -7.384 1.00 0.00 C ATOM 491 O PHE A 34 -18.102 -5.961 -7.377 1.00 0.00 O ATOM 492 CB PHE A 34 -14.937 -6.265 -8.185 1.00 0.00 C ATOM 493 CG PHE A 34 -13.634 -5.636 -7.849 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.470 -6.381 -7.859 1.00 0.00 C ATOM 495 CD2 PHE A 34 -13.572 -4.297 -7.502 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.265 -5.812 -7.534 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.361 -3.717 -7.175 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.202 -4.483 -7.193 1.00 0.00 C ATOM 0 H PHE A 34 -14.450 -8.016 -6.480 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.855 -5.566 -6.385 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.758 -7.220 -8.680 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.469 -5.632 -8.896 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.510 -7.427 -8.127 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.474 -3.703 -7.487 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.365 -6.409 -7.546 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.316 -2.672 -6.906 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.253 -4.034 -6.939 1.00 0.00 H new ATOM 508 N GLU A 35 -17.455 -8.081 -7.749 1.00 0.00 N ATOM 509 CA GLU A 35 -18.762 -8.520 -8.184 1.00 0.00 C ATOM 510 C GLU A 35 -19.790 -8.287 -7.099 1.00 0.00 C ATOM 511 O GLU A 35 -20.834 -7.693 -7.341 1.00 0.00 O ATOM 512 CB GLU A 35 -18.752 -9.997 -8.588 1.00 0.00 C ATOM 513 CG GLU A 35 -20.097 -10.472 -9.100 1.00 0.00 C ATOM 514 CD GLU A 35 -20.093 -11.906 -9.549 1.00 0.00 C ATOM 515 OE1 GLU A 35 -19.359 -12.230 -10.499 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.845 -12.715 -8.971 1.00 0.00 O ATOM 0 H GLU A 35 -16.743 -8.811 -7.751 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.031 -7.931 -9.061 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -17.998 -10.153 -9.360 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.460 -10.602 -7.730 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.841 -10.348 -8.313 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.404 -9.839 -9.933 1.00 0.00 H new ATOM 523 N ALA A 36 -19.484 -8.741 -5.896 1.00 0.00 N ATOM 524 CA ALA A 36 -20.388 -8.554 -4.781 1.00 0.00 C ATOM 525 C ALA A 36 -20.504 -7.084 -4.410 1.00 0.00 C ATOM 526 O ALA A 36 -21.593 -6.596 -4.119 1.00 0.00 O ATOM 527 CB ALA A 36 -19.945 -9.359 -3.588 1.00 0.00 C ATOM 0 H ALA A 36 -18.622 -9.238 -5.670 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.371 -8.908 -5.091 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.641 -9.201 -2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.926 -10.417 -3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.947 -9.042 -3.286 1.00 0.00 H new ATOM 533 N ALA A 37 -19.377 -6.381 -4.425 1.00 0.00 N ATOM 534 CA ALA A 37 -19.346 -4.969 -4.077 1.00 0.00 C ATOM 535 C ALA A 37 -20.227 -4.140 -5.001 1.00 0.00 C ATOM 536 O ALA A 37 -21.056 -3.365 -4.534 1.00 0.00 O ATOM 537 CB ALA A 37 -17.918 -4.444 -4.080 1.00 0.00 C ATOM 0 H ALA A 37 -18.469 -6.771 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.748 -4.873 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.919 -3.386 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.325 -4.998 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.486 -4.571 -5.073 1.00 0.00 H new ATOM 543 N CYS A 38 -20.065 -4.316 -6.311 1.00 0.00 N ATOM 544 CA CYS A 38 -20.874 -3.573 -7.263 1.00 0.00 C ATOM 545 C CYS A 38 -22.341 -3.993 -7.169 1.00 0.00 C ATOM 546 O CYS A 38 -23.244 -3.153 -7.243 1.00 0.00 O ATOM 547 CB CYS A 38 -20.362 -3.734 -8.702 1.00 0.00 C ATOM 548 SG CYS A 38 -20.323 -5.429 -9.317 1.00 0.00 S ATOM 0 H CYS A 38 -19.391 -4.957 -6.729 1.00 0.00 H new ATOM 0 HA CYS A 38 -20.792 -2.518 -7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -20.991 -3.139 -9.363 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.356 -3.320 -8.761 1.00 0.00 H new ATOM 0 HG CYS A 38 -20.539 -6.252 -8.334 1.00 0.00 H new ATOM 554 N ALA A 39 -22.567 -5.298 -6.993 1.00 0.00 N ATOM 555 CA ALA A 39 -23.913 -5.844 -6.890 1.00 0.00 C ATOM 556 C ALA A 39 -24.647 -5.282 -5.683 1.00 0.00 C ATOM 557 O ALA A 39 -25.776 -4.795 -5.792 1.00 0.00 O ATOM 558 CB ALA A 39 -23.858 -7.357 -6.804 1.00 0.00 C ATOM 0 H ALA A 39 -21.827 -5.996 -6.919 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.462 -5.553 -7.786 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.870 -7.754 -6.727 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.379 -7.755 -7.698 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.285 -7.651 -5.924 1.00 0.00 H new ATOM 564 N ALA A 40 -23.991 -5.333 -4.539 1.00 0.00 N ATOM 565 CA ALA A 40 -24.557 -4.820 -3.309 1.00 0.00 C ATOM 566 C ALA A 40 -24.749 -3.321 -3.386 1.00 0.00 C ATOM 567 O ALA A 40 -25.742 -2.795 -2.895 1.00 0.00 O ATOM 568 CB ALA A 40 -23.683 -5.194 -2.136 1.00 0.00 C ATOM 0 H ALA A 40 -23.056 -5.729 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.538 -5.272 -3.165 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.120 -4.802 -1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.609 -6.279 -2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.688 -4.771 -2.274 1.00 0.00 H new ATOM 574 N ALA A 41 -23.801 -2.632 -4.011 1.00 0.00 N ATOM 575 CA ALA A 41 -23.893 -1.193 -4.164 1.00 0.00 C ATOM 576 C ALA A 41 -25.093 -0.826 -5.015 1.00 0.00 C ATOM 577 O ALA A 41 -25.784 0.151 -4.726 1.00 0.00 O ATOM 578 CB ALA A 41 -22.619 -0.628 -4.770 1.00 0.00 C ATOM 0 H ALA A 41 -22.964 -3.049 -4.417 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.021 -0.755 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.714 0.453 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.774 -0.857 -4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.454 -1.074 -5.751 1.00 0.00 H new ATOM 584 N SER A 42 -25.343 -1.609 -6.060 1.00 0.00 N ATOM 585 CA SER A 42 -26.488 -1.372 -6.918 1.00 0.00 C ATOM 586 C SER A 42 -27.786 -1.528 -6.129 1.00 0.00 C ATOM 587 O SER A 42 -28.689 -0.703 -6.227 1.00 0.00 O ATOM 588 CB SER A 42 -26.482 -2.329 -8.105 1.00 0.00 C ATOM 589 OG SER A 42 -25.286 -2.194 -8.860 1.00 0.00 O ATOM 0 H SER A 42 -24.769 -2.408 -6.328 1.00 0.00 H new ATOM 0 HA SER A 42 -26.423 -0.351 -7.295 1.00 0.00 H new ATOM 0 HB2 SER A 42 -26.579 -3.355 -7.750 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.343 -2.129 -8.742 1.00 0.00 H new ATOM 0 HG SER A 42 -24.525 -2.504 -8.326 1.00 0.00 H new ATOM 595 N ASN A 43 -27.864 -2.597 -5.338 1.00 0.00 N ATOM 596 CA ASN A 43 -29.033 -2.847 -4.496 1.00 0.00 C ATOM 597 C ASN A 43 -29.196 -1.743 -3.463 1.00 0.00 C ATOM 598 O ASN A 43 -30.297 -1.251 -3.221 1.00 0.00 O ATOM 599 CB ASN A 43 -28.904 -4.210 -3.795 1.00 0.00 C ATOM 600 CG ASN A 43 -30.028 -4.476 -2.800 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.100 -4.938 -3.175 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.776 -4.205 -1.525 1.00 0.00 N ATOM 0 H ASN A 43 -27.132 -3.303 -5.263 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.917 -2.859 -5.133 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.897 -5.000 -4.546 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.947 -4.256 -3.275 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.488 -4.381 -0.816 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.871 -3.821 -1.255 1.00 0.00 H new ATOM 609 N ALA A 44 -28.087 -1.361 -2.866 1.00 0.00 N ATOM 610 CA ALA A 44 -28.066 -0.327 -1.861 1.00 0.00 C ATOM 611 C ALA A 44 -28.520 1.022 -2.422 1.00 0.00 C ATOM 612 O ALA A 44 -29.345 1.704 -1.812 1.00 0.00 O ATOM 613 CB ALA A 44 -26.678 -0.233 -1.253 1.00 0.00 C ATOM 0 H ALA A 44 -27.171 -1.763 -3.067 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.777 -0.594 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.665 0.549 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.416 -1.187 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.955 0.006 -2.033 1.00 0.00 H new ATOM 619 N ILE A 45 -27.992 1.402 -3.585 1.00 0.00 N ATOM 620 CA ILE A 45 -28.366 2.674 -4.199 1.00 0.00 C ATOM 621 C ILE A 45 -29.830 2.607 -4.642 1.00 0.00 C ATOM 622 O ILE A 45 -30.557 3.604 -4.607 1.00 0.00 O ATOM 623 CB ILE A 45 -27.401 3.063 -5.386 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.492 4.576 -5.731 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.665 2.216 -6.625 1.00 0.00 C ATOM 626 CD1 ILE A 45 -28.696 4.974 -6.573 1.00 0.00 C ATOM 0 H ILE A 45 -27.313 0.855 -4.115 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.260 3.468 -3.460 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.386 2.857 -5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -27.514 5.144 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.585 4.867 -6.261 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -26.982 2.513 -7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.509 1.164 -6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.693 2.365 -6.955 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -28.670 6.047 -6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -28.669 4.439 -7.522 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -29.612 4.721 -6.040 1.00 0.00 H new ATOM 638 N LYS A 46 -30.267 1.403 -5.014 1.00 0.00 N ATOM 639 CA LYS A 46 -31.650 1.157 -5.385 1.00 0.00 C ATOM 640 C LYS A 46 -32.558 1.435 -4.176 1.00 0.00 C ATOM 641 O LYS A 46 -33.707 1.867 -4.318 1.00 0.00 O ATOM 642 CB LYS A 46 -31.824 -0.292 -5.854 1.00 0.00 C ATOM 643 CG LYS A 46 -33.203 -0.610 -6.411 1.00 0.00 C ATOM 644 CD LYS A 46 -33.293 -2.057 -6.879 1.00 0.00 C ATOM 645 CE LYS A 46 -32.353 -2.325 -8.050 1.00 0.00 C ATOM 646 NZ LYS A 46 -32.540 -3.682 -8.616 1.00 0.00 N ATOM 0 H LYS A 46 -29.670 0.577 -5.065 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.926 1.820 -6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.078 -0.505 -6.620 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.621 -0.959 -5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.957 -0.426 -5.646 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.424 0.058 -7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -33.046 -2.724 -6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -34.318 -2.282 -7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.523 -1.581 -8.829 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -31.321 -2.210 -7.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -31.881 -3.821 -9.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -32.352 -4.394 -7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.518 -3.785 -8.956 1.00 0.00 H new ATOM 660 N PHE A 47 -32.014 1.179 -2.986 1.00 0.00 N ATOM 661 CA PHE A 47 -32.720 1.392 -1.733 1.00 0.00 C ATOM 662 C PHE A 47 -32.581 2.860 -1.283 1.00 0.00 C ATOM 663 O PHE A 47 -33.228 3.305 -0.335 1.00 0.00 O ATOM 664 CB PHE A 47 -32.149 0.442 -0.660 1.00 0.00 C ATOM 665 CG PHE A 47 -32.952 0.390 0.616 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.123 -0.347 0.682 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.534 1.073 1.748 1.00 0.00 C ATOM 668 CE1 PHE A 47 -34.861 -0.405 1.848 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.269 1.020 2.918 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.433 0.282 2.967 1.00 0.00 C ATOM 0 H PHE A 47 -31.068 0.817 -2.869 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.780 1.179 -1.874 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.087 -0.563 -1.077 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.131 0.752 -0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.464 -0.884 -0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -31.624 1.653 1.715 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -35.771 -0.986 1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -32.932 1.556 3.793 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.009 0.241 3.880 1.00 0.00 H new ATOM 680 N GLY A 48 -31.743 3.608 -1.991 1.00 0.00 N ATOM 681 CA GLY A 48 -31.542 5.015 -1.681 1.00 0.00 C ATOM 682 C GLY A 48 -30.522 5.249 -0.605 1.00 0.00 C ATOM 683 O GLY A 48 -30.526 6.301 0.037 1.00 0.00 O ATOM 0 H GLY A 48 -31.195 3.264 -2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.231 5.538 -2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.492 5.450 -1.371 1.00 0.00 H new ATOM 687 N HIS A 49 -29.659 4.286 -0.393 1.00 0.00 N ATOM 688 CA HIS A 49 -28.608 4.426 0.587 1.00 0.00 C ATOM 689 C HIS A 49 -27.637 5.510 0.131 1.00 0.00 C ATOM 690 O HIS A 49 -27.453 5.718 -1.074 1.00 0.00 O ATOM 691 CB HIS A 49 -27.860 3.087 0.759 1.00 0.00 C ATOM 692 CG HIS A 49 -26.615 2.934 -0.092 1.00 0.00 C ATOM 693 ND1 HIS A 49 -26.585 3.117 -1.460 1.00 0.00 N ATOM 694 CD2 HIS A 49 -25.361 2.650 0.261 1.00 0.00 C ATOM 695 CE1 HIS A 49 -25.357 2.953 -1.902 1.00 0.00 C ATOM 696 NE2 HIS A 49 -24.589 2.668 -0.877 1.00 0.00 N ATOM 0 H HIS A 49 -29.663 3.394 -0.887 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.043 4.707 1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.581 2.976 1.807 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -28.545 2.273 0.523 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -25.013 2.443 1.262 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -25.037 3.038 -2.930 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -23.586 2.489 -0.918 1.00 0.00 H new ATOM 704 N GLU A 50 -27.057 6.227 1.058 1.00 0.00 N ATOM 705 CA GLU A 50 -26.028 7.156 0.688 1.00 0.00 C ATOM 706 C GLU A 50 -24.827 6.375 0.176 1.00 0.00 C ATOM 707 O GLU A 50 -24.416 5.372 0.787 1.00 0.00 O ATOM 708 CB GLU A 50 -25.646 8.070 1.838 1.00 0.00 C ATOM 709 CG GLU A 50 -24.927 7.376 2.980 1.00 0.00 C ATOM 710 CD GLU A 50 -24.355 8.345 3.982 1.00 0.00 C ATOM 711 OE1 GLU A 50 -25.063 8.715 4.926 1.00 0.00 O ATOM 712 OE2 GLU A 50 -23.186 8.739 3.837 1.00 0.00 O ATOM 0 H GLU A 50 -27.275 6.187 2.054 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.405 7.806 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -25.009 8.868 1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -26.549 8.541 2.226 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -25.621 6.704 3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.123 6.760 2.577 1.00 0.00 H new ATOM 719 N VAL A 51 -24.280 6.794 -0.925 1.00 0.00 N ATOM 720 CA VAL A 51 -23.180 6.082 -1.504 1.00 0.00 C ATOM 721 C VAL A 51 -21.892 6.862 -1.332 1.00 0.00 C ATOM 722 O VAL A 51 -21.881 8.096 -1.403 1.00 0.00 O ATOM 723 CB VAL A 51 -23.421 5.764 -3.008 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.340 7.018 -3.871 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.456 4.693 -3.498 1.00 0.00 C ATOM 0 H VAL A 51 -24.576 7.623 -1.440 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.094 5.132 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.435 5.374 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.514 6.754 -4.914 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.097 7.732 -3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.351 7.466 -3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.644 4.488 -4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.431 5.042 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -22.601 3.781 -2.920 1.00 0.00 H new ATOM 735 N ARG A 52 -20.833 6.157 -1.027 1.00 0.00 N ATOM 736 CA ARG A 52 -19.545 6.781 -0.893 1.00 0.00 C ATOM 737 C ARG A 52 -18.491 5.928 -1.566 1.00 0.00 C ATOM 738 O ARG A 52 -18.310 4.754 -1.218 1.00 0.00 O ATOM 739 CB ARG A 52 -19.192 6.967 0.578 1.00 0.00 C ATOM 740 CG ARG A 52 -18.129 8.025 0.833 1.00 0.00 C ATOM 741 CD ARG A 52 -18.706 9.437 0.709 1.00 0.00 C ATOM 742 NE ARG A 52 -18.893 9.866 -0.691 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.971 10.531 -1.143 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.054 10.653 -0.384 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.984 11.020 -2.377 1.00 0.00 N ATOM 0 H ARG A 52 -20.839 5.150 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.581 7.760 -1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.095 7.235 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.846 6.015 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.709 7.888 1.829 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.312 7.901 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.665 9.478 1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.042 10.140 1.212 1.00 0.00 H new ATOM 0 HE ARG A 52 -18.156 9.643 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.072 10.241 0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.868 11.159 -0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -19.175 10.892 -2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.803 11.524 -2.717 1.00 0.00 H new ATOM 759 N ILE A 53 -17.800 6.502 -2.522 1.00 0.00 N ATOM 760 CA ILE A 53 -16.746 5.817 -3.197 1.00 0.00 C ATOM 761 C ILE A 53 -15.469 6.462 -2.778 1.00 0.00 C ATOM 762 O ILE A 53 -15.200 7.615 -3.125 1.00 0.00 O ATOM 763 CB ILE A 53 -16.868 5.879 -4.760 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.096 5.099 -5.271 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.602 5.340 -5.423 1.00 0.00 C ATOM 766 CD1 ILE A 53 -19.424 5.788 -5.035 1.00 0.00 C ATOM 0 H ILE A 53 -17.959 7.456 -2.847 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.791 4.761 -2.929 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.997 6.927 -5.029 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.978 4.922 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.117 4.123 -4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.708 5.392 -6.507 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.746 5.939 -5.113 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.447 4.304 -5.123 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -20.230 5.168 -5.426 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -19.570 5.941 -3.966 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -19.429 6.752 -5.543 1.00 0.00 H new ATOM 778 N THR A 54 -14.703 5.761 -2.016 1.00 0.00 N ATOM 779 CA THR A 54 -13.475 6.291 -1.552 1.00 0.00 C ATOM 780 C THR A 54 -12.332 5.394 -1.949 1.00 0.00 C ATOM 781 O THR A 54 -12.052 4.378 -1.301 1.00 0.00 O ATOM 782 CB THR A 54 -13.509 6.521 -0.030 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.157 5.415 0.625 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.244 7.813 0.303 1.00 0.00 C ATOM 0 H THR A 54 -14.910 4.813 -1.701 1.00 0.00 H new ATOM 0 HA THR A 54 -13.320 7.262 -2.022 1.00 0.00 H new ATOM 0 HB THR A 54 -12.482 6.599 0.325 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.123 4.626 0.045 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.257 7.956 1.383 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.735 8.653 -0.169 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.268 7.755 -0.067 1.00 0.00 H new ATOM 792 N VAL A 55 -11.693 5.757 -3.034 1.00 0.00 N ATOM 793 CA VAL A 55 -10.591 4.997 -3.558 1.00 0.00 C ATOM 794 C VAL A 55 -9.351 5.866 -3.675 1.00 0.00 C ATOM 795 O VAL A 55 -9.082 6.444 -4.730 1.00 0.00 O ATOM 796 CB VAL A 55 -10.923 4.374 -4.945 1.00 0.00 C ATOM 797 CG1 VAL A 55 -9.772 3.513 -5.445 1.00 0.00 C ATOM 798 CG2 VAL A 55 -12.213 3.565 -4.883 1.00 0.00 C ATOM 0 H VAL A 55 -11.924 6.589 -3.577 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.401 4.184 -2.857 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.067 5.191 -5.653 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -10.029 3.089 -6.416 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.875 4.125 -5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.586 2.707 -4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.423 3.140 -5.864 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.104 2.761 -4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -13.036 4.215 -4.585 1.00 0.00 H new