USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot -133:sc= 1.09 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 13 ASN : amide:sc= -2.27! C(o=-2.3!,f=-6.3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.033 USER MOD Single : A 29 SER OG : rot 180:sc= -0.125 USER MOD Single : A 30 LYS NZ :NH3+ 136:sc= -0.0902 (180deg=-0.28) USER MOD Single : A 38 CYS SG : rot 77:sc= 0.937 USER MOD Single : A 42 SER OG : rot 66:sc= 0.334 USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -12.7! C(o=-13!,f=-12!) USER MOD Single : A 54 THR OG1 : rot -9:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.697 -5.596 -6.231 1.00 0.00 N ATOM 48 CA ALA A 4 -6.490 -4.413 -5.964 1.00 0.00 C ATOM 49 C ALA A 4 -7.614 -4.809 -5.031 1.00 0.00 C ATOM 50 O ALA A 4 -8.605 -5.409 -5.455 1.00 0.00 O ATOM 51 CB ALA A 4 -7.046 -3.829 -7.261 1.00 0.00 C ATOM 0 HA ALA A 4 -5.871 -3.643 -5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.638 -2.942 -7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.222 -3.558 -7.921 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.676 -4.570 -7.753 1.00 0.00 H new ATOM 57 N TYR A 5 -7.450 -4.509 -3.763 1.00 0.00 N ATOM 58 CA TYR A 5 -8.403 -4.937 -2.764 1.00 0.00 C ATOM 59 C TYR A 5 -9.324 -3.816 -2.325 1.00 0.00 C ATOM 60 O TYR A 5 -8.895 -2.687 -2.080 1.00 0.00 O ATOM 61 CB TYR A 5 -7.671 -5.546 -1.563 1.00 0.00 C ATOM 62 CG TYR A 5 -8.586 -6.011 -0.443 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.519 -7.013 -0.659 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.503 -5.457 0.830 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.347 -7.451 0.355 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.329 -5.889 1.852 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.249 -6.887 1.608 1.00 0.00 C ATOM 68 OH TYR A 5 -11.072 -7.332 2.625 1.00 0.00 O ATOM 0 H TYR A 5 -6.665 -3.970 -3.398 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.035 -5.699 -3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.077 -6.393 -1.906 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.975 -4.808 -1.165 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.600 -7.459 -1.639 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.782 -4.677 1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.068 -8.232 0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.254 -5.448 2.835 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.467 -6.563 3.086 1.00 0.00 H new ATOM 78 N TYR A 6 -10.596 -4.130 -2.274 1.00 0.00 N ATOM 79 CA TYR A 6 -11.598 -3.215 -1.792 1.00 0.00 C ATOM 80 C TYR A 6 -12.335 -3.850 -0.632 1.00 0.00 C ATOM 81 O TYR A 6 -12.985 -4.883 -0.801 1.00 0.00 O ATOM 82 CB TYR A 6 -12.596 -2.858 -2.902 1.00 0.00 C ATOM 83 CG TYR A 6 -12.013 -2.041 -4.033 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.390 -2.648 -5.114 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.097 -0.657 -4.021 1.00 0.00 C ATOM 86 CE1 TYR A 6 -10.867 -1.896 -6.150 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.580 0.101 -5.050 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.966 -0.522 -6.112 1.00 0.00 C ATOM 89 OH TYR A 6 -10.444 0.233 -7.136 1.00 0.00 O ATOM 0 H TYR A 6 -10.966 -5.034 -2.568 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.106 -2.298 -1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.008 -3.780 -3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.426 -2.305 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.312 -3.725 -5.147 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.577 -0.163 -3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.384 -2.383 -6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -11.657 1.178 -5.023 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.600 1.183 -6.954 1.00 0.00 H new ATOM 99 N ASP A 7 -12.230 -3.257 0.537 1.00 0.00 N ATOM 100 CA ASP A 7 -12.935 -3.760 1.687 1.00 0.00 C ATOM 101 C ASP A 7 -14.271 -3.045 1.785 1.00 0.00 C ATOM 102 O ASP A 7 -14.340 -1.862 2.132 1.00 0.00 O ATOM 103 CB ASP A 7 -12.113 -3.577 2.968 1.00 0.00 C ATOM 104 CG ASP A 7 -12.693 -4.333 4.141 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.477 -5.562 4.223 1.00 0.00 O ATOM 106 OD2 ASP A 7 -13.357 -3.709 4.998 1.00 0.00 O ATOM 0 H ASP A 7 -11.663 -2.427 0.712 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.101 -4.831 1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.092 -3.914 2.792 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.060 -2.516 3.214 1.00 0.00 H new ATOM 111 N ILE A 8 -15.319 -3.763 1.464 1.00 0.00 N ATOM 112 CA ILE A 8 -16.655 -3.194 1.393 1.00 0.00 C ATOM 113 C ILE A 8 -17.381 -3.349 2.708 1.00 0.00 C ATOM 114 O ILE A 8 -17.201 -4.344 3.419 1.00 0.00 O ATOM 115 CB ILE A 8 -17.500 -3.907 0.327 1.00 0.00 C ATOM 116 CG1 ILE A 8 -16.654 -4.266 -0.895 1.00 0.00 C ATOM 117 CG2 ILE A 8 -18.690 -3.040 -0.085 1.00 0.00 C ATOM 118 CD1 ILE A 8 -17.259 -5.359 -1.741 1.00 0.00 C ATOM 0 H ILE A 8 -15.277 -4.758 1.244 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.532 -2.140 1.145 1.00 0.00 H new ATOM 0 HB ILE A 8 -17.878 -4.832 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.518 -3.375 -1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.664 -4.579 -0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -19.276 -3.562 -0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.315 -2.842 0.786 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -18.328 -2.097 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.608 -5.564 -2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -17.370 -6.263 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.237 -5.041 -2.102 1.00 0.00 H new ATOM 130 N VAL A 9 -18.195 -2.379 3.025 1.00 0.00 N ATOM 131 CA VAL A 9 -19.049 -2.457 4.186 1.00 0.00 C ATOM 132 C VAL A 9 -20.486 -2.569 3.708 1.00 0.00 C ATOM 133 O VAL A 9 -20.919 -1.814 2.826 1.00 0.00 O ATOM 134 CB VAL A 9 -18.880 -1.239 5.139 1.00 0.00 C ATOM 135 CG1 VAL A 9 -17.489 -1.234 5.756 1.00 0.00 C ATOM 136 CG2 VAL A 9 -19.142 0.073 4.413 1.00 0.00 C ATOM 0 H VAL A 9 -18.287 -1.515 2.491 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.766 -3.334 4.768 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.618 -1.335 5.936 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -17.388 -0.375 6.420 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -17.340 -2.152 6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -16.741 -1.171 4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -19.016 0.904 5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -18.438 0.179 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -20.160 0.077 4.024 1.00 0.00 H new ATOM 146 N GLY A 10 -21.217 -3.521 4.244 1.00 0.00 N ATOM 147 CA GLY A 10 -22.553 -3.737 3.776 1.00 0.00 C ATOM 148 C GLY A 10 -23.598 -3.398 4.797 1.00 0.00 C ATOM 149 O GLY A 10 -23.722 -4.060 5.831 1.00 0.00 O ATOM 0 H GLY A 10 -20.910 -4.144 4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.720 -3.136 2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.665 -4.781 3.484 1.00 0.00 H new ATOM 153 N SER A 11 -24.346 -2.367 4.507 1.00 0.00 N ATOM 154 CA SER A 11 -25.440 -1.932 5.329 1.00 0.00 C ATOM 155 C SER A 11 -26.441 -1.208 4.449 1.00 0.00 C ATOM 156 O SER A 11 -26.055 -0.498 3.523 1.00 0.00 O ATOM 157 CB SER A 11 -24.945 -1.006 6.451 1.00 0.00 C ATOM 158 OG SER A 11 -24.003 -1.660 7.287 1.00 0.00 O ATOM 0 H SER A 11 -24.207 -1.795 3.674 1.00 0.00 H new ATOM 0 HA SER A 11 -25.911 -2.795 5.799 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.491 -0.116 6.016 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.793 -0.671 7.049 1.00 0.00 H new ATOM 0 HG SER A 11 -23.706 -1.044 7.989 1.00 0.00 H new ATOM 164 N ASP A 12 -27.714 -1.389 4.726 1.00 0.00 N ATOM 165 CA ASP A 12 -28.762 -0.764 3.930 1.00 0.00 C ATOM 166 C ASP A 12 -28.834 0.737 4.170 1.00 0.00 C ATOM 167 O ASP A 12 -29.560 1.451 3.486 1.00 0.00 O ATOM 168 CB ASP A 12 -30.121 -1.422 4.183 1.00 0.00 C ATOM 169 CG ASP A 12 -30.662 -1.159 5.567 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.107 -1.706 6.544 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.654 -0.431 5.690 1.00 0.00 O ATOM 0 H ASP A 12 -28.054 -1.964 5.497 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.502 -0.918 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.836 -1.058 3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -30.029 -2.498 4.034 1.00 0.00 H new ATOM 176 N ASN A 13 -28.087 1.207 5.142 1.00 0.00 N ATOM 177 CA ASN A 13 -28.044 2.625 5.437 1.00 0.00 C ATOM 178 C ASN A 13 -26.678 3.224 5.128 1.00 0.00 C ATOM 179 O ASN A 13 -26.578 4.391 4.750 1.00 0.00 O ATOM 180 CB ASN A 13 -28.413 2.885 6.889 1.00 0.00 C ATOM 181 CG ASN A 13 -27.673 1.979 7.864 1.00 0.00 C ATOM 182 OD1 ASN A 13 -26.565 2.281 8.292 1.00 0.00 O ATOM 183 ND2 ASN A 13 -28.287 0.864 8.216 1.00 0.00 N ATOM 0 H ASN A 13 -27.500 0.630 5.744 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.777 3.111 4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.196 3.925 7.132 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -29.487 2.745 7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -27.839 0.219 8.866 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.209 0.648 7.838 1.00 0.00 H new ATOM 190 N ARG A 14 -25.636 2.427 5.262 1.00 0.00 N ATOM 191 CA ARG A 14 -24.286 2.897 4.992 1.00 0.00 C ATOM 192 C ARG A 14 -23.598 1.932 4.058 1.00 0.00 C ATOM 193 O ARG A 14 -23.313 0.796 4.430 1.00 0.00 O ATOM 194 CB ARG A 14 -23.466 3.015 6.290 1.00 0.00 C ATOM 195 CG ARG A 14 -24.078 3.904 7.362 1.00 0.00 C ATOM 196 CD ARG A 14 -24.217 5.353 6.917 1.00 0.00 C ATOM 197 NE ARG A 14 -22.930 5.972 6.579 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.068 6.476 7.469 1.00 0.00 C ATOM 199 NH1 ARG A 14 -22.306 6.369 8.774 1.00 0.00 N ATOM 200 NH2 ARG A 14 -20.968 7.084 7.046 1.00 0.00 N ATOM 0 H ARG A 14 -25.695 1.452 5.556 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.353 3.885 4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.326 2.017 6.705 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.477 3.399 6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.060 3.516 7.633 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.460 3.862 8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -24.876 5.400 6.050 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -24.694 5.928 7.711 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.674 6.022 5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.150 5.900 9.102 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.644 6.756 9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.783 7.166 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.307 7.470 7.720 1.00 0.00 H new ATOM 214 N TRP A 15 -23.349 2.365 2.854 1.00 0.00 N ATOM 215 CA TRP A 15 -22.690 1.532 1.887 1.00 0.00 C ATOM 216 C TRP A 15 -21.348 2.163 1.502 1.00 0.00 C ATOM 217 O TRP A 15 -21.282 3.364 1.233 1.00 0.00 O ATOM 218 CB TRP A 15 -23.602 1.327 0.680 1.00 0.00 C ATOM 219 CG TRP A 15 -22.981 0.472 -0.377 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.821 -0.880 -0.337 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.435 0.905 -1.629 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.199 -1.313 -1.479 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.957 -0.240 -2.289 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.302 2.147 -2.256 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.359 -0.180 -3.538 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -21.706 2.199 -3.501 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.243 1.045 -4.128 1.00 0.00 C ATOM 0 H TRP A 15 -23.594 3.296 2.517 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.483 0.549 2.310 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.535 0.870 1.009 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.856 2.297 0.253 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.138 -1.517 0.475 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.956 -2.281 -1.690 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -22.658 3.047 -1.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.997 -1.072 -4.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -21.597 3.152 -3.997 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.782 1.121 -5.102 1.00 0.00 H new ATOM 238 N GLY A 16 -20.280 1.360 1.485 1.00 0.00 N ATOM 239 CA GLY A 16 -18.963 1.930 1.273 1.00 0.00 C ATOM 240 C GLY A 16 -17.996 1.085 0.476 1.00 0.00 C ATOM 241 O GLY A 16 -17.835 -0.109 0.745 1.00 0.00 O ATOM 0 H GLY A 16 -20.305 0.348 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.081 2.888 0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.517 2.137 2.246 1.00 0.00 H new ATOM 245 N ILE A 17 -17.346 1.714 -0.505 1.00 0.00 N ATOM 246 CA ILE A 17 -16.277 1.078 -1.265 1.00 0.00 C ATOM 247 C ILE A 17 -14.946 1.648 -0.786 1.00 0.00 C ATOM 248 O ILE A 17 -14.608 2.793 -1.095 1.00 0.00 O ATOM 249 CB ILE A 17 -16.418 1.334 -2.799 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.786 0.843 -3.304 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.296 0.636 -3.567 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.017 -0.640 -3.074 1.00 0.00 C ATOM 0 H ILE A 17 -17.547 2.672 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.331 0.002 -1.103 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.344 2.408 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.573 1.408 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.869 1.055 -4.370 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.412 0.827 -4.634 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.332 1.020 -3.233 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.342 -0.437 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.000 -0.918 -3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.251 -1.213 -3.596 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.966 -0.855 -2.007 1.00 0.00 H new ATOM 264 N ARG A 18 -14.205 0.864 -0.029 1.00 0.00 N ATOM 265 CA ARG A 18 -12.947 1.320 0.544 1.00 0.00 C ATOM 266 C ARG A 18 -11.770 0.518 -0.013 1.00 0.00 C ATOM 267 O ARG A 18 -11.693 -0.681 0.174 1.00 0.00 O ATOM 268 CB ARG A 18 -13.027 1.190 2.071 1.00 0.00 C ATOM 269 CG ARG A 18 -11.823 1.710 2.823 1.00 0.00 C ATOM 270 CD ARG A 18 -12.041 1.605 4.328 1.00 0.00 C ATOM 271 NE ARG A 18 -12.221 0.213 4.765 1.00 0.00 N ATOM 272 CZ ARG A 18 -11.424 -0.416 5.634 1.00 0.00 C ATOM 273 NH1 ARG A 18 -10.420 0.232 6.212 1.00 0.00 N ATOM 274 NH2 ARG A 18 -11.636 -1.694 5.929 1.00 0.00 N ATOM 0 H ARG A 18 -14.451 -0.097 0.207 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.781 2.363 0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.912 1.723 2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.168 0.139 2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.937 1.142 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.638 2.749 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.188 2.041 4.849 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.918 2.189 4.608 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.008 -0.308 4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.254 1.214 5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.814 -0.252 6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.408 -2.197 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.026 -2.172 6.593 1.00 0.00 H new ATOM 288 N HIS A 19 -10.868 1.186 -0.716 1.00 0.00 N ATOM 289 CA HIS A 19 -9.708 0.504 -1.289 1.00 0.00 C ATOM 290 C HIS A 19 -8.594 0.330 -0.277 1.00 0.00 C ATOM 291 O HIS A 19 -7.754 1.217 -0.095 1.00 0.00 O ATOM 292 CB HIS A 19 -9.192 1.228 -2.539 1.00 0.00 C ATOM 293 CG HIS A 19 -8.050 0.521 -3.225 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.729 0.692 -2.863 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.043 -0.361 -4.250 1.00 0.00 C ATOM 296 CE1 HIS A 19 -5.961 -0.053 -3.635 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.732 -0.700 -4.484 1.00 0.00 N ATOM 0 H HIS A 19 -10.911 2.188 -0.904 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.044 -0.490 -1.585 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.014 1.342 -3.246 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.870 2.231 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.906 -0.730 -4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.885 -0.121 -3.580 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.408 -1.349 -5.201 1.00 0.00 H new ATOM 305 N ASP A 20 -8.602 -0.801 0.380 1.00 0.00 N ATOM 306 CA ASP A 20 -7.541 -1.171 1.278 1.00 0.00 C ATOM 307 C ASP A 20 -6.470 -1.868 0.489 1.00 0.00 C ATOM 308 O ASP A 20 -6.727 -2.867 -0.167 1.00 0.00 O ATOM 309 CB ASP A 20 -8.053 -2.057 2.408 1.00 0.00 C ATOM 310 CG ASP A 20 -8.847 -1.274 3.419 1.00 0.00 C ATOM 311 OD1 ASP A 20 -9.972 -0.880 3.098 1.00 0.00 O ATOM 312 OD2 ASP A 20 -8.328 -1.026 4.546 1.00 0.00 O ATOM 0 H ASP A 20 -9.348 -1.493 0.306 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.131 -0.274 1.743 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.675 -2.851 1.994 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.209 -2.538 2.903 1.00 0.00 H new ATOM 388 N TYR A 27 -6.739 -11.493 0.658 1.00 0.00 N ATOM 389 CA TYR A 27 -8.060 -11.252 0.125 1.00 0.00 C ATOM 390 C TYR A 27 -8.647 -12.539 -0.429 1.00 0.00 C ATOM 391 O TYR A 27 -7.913 -13.401 -0.925 1.00 0.00 O ATOM 392 CB TYR A 27 -8.024 -10.147 -0.949 1.00 0.00 C ATOM 393 CG TYR A 27 -6.913 -10.296 -1.980 1.00 0.00 C ATOM 394 CD1 TYR A 27 -7.050 -11.145 -3.074 1.00 0.00 C ATOM 395 CD2 TYR A 27 -5.730 -9.575 -1.854 1.00 0.00 C ATOM 396 CE1 TYR A 27 -6.039 -11.268 -4.010 1.00 0.00 C ATOM 397 CE2 TYR A 27 -4.714 -9.693 -2.784 1.00 0.00 C ATOM 398 CZ TYR A 27 -4.873 -10.541 -3.861 1.00 0.00 C ATOM 399 OH TYR A 27 -3.863 -10.657 -4.797 1.00 0.00 O ATOM 0 HA TYR A 27 -8.704 -10.905 0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.983 -10.132 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.915 -9.182 -0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.959 -11.716 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.603 -8.910 -1.013 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.160 -11.930 -4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.802 -9.126 -2.668 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.114 -10.078 -4.544 1.00 0.00 H new ATOM 409 N SER A 28 -9.970 -12.671 -0.346 1.00 0.00 N ATOM 410 CA SER A 28 -10.643 -13.878 -0.804 1.00 0.00 C ATOM 411 C SER A 28 -10.539 -14.054 -2.314 1.00 0.00 C ATOM 412 O SER A 28 -10.265 -15.156 -2.794 1.00 0.00 O ATOM 413 CB SER A 28 -12.108 -13.850 -0.368 1.00 0.00 C ATOM 414 OG SER A 28 -12.678 -12.566 -0.585 1.00 0.00 O ATOM 0 H SER A 28 -10.592 -11.958 0.033 1.00 0.00 H new ATOM 0 HA SER A 28 -10.144 -14.732 -0.347 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.671 -14.601 -0.923 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.182 -14.112 0.688 1.00 0.00 H new ATOM 0 HG SER A 28 -13.616 -12.572 -0.301 1.00 0.00 H new ATOM 420 N SER A 29 -10.716 -12.961 -3.052 1.00 0.00 N ATOM 421 CA SER A 29 -10.611 -12.971 -4.509 1.00 0.00 C ATOM 422 C SER A 29 -10.950 -11.600 -5.077 1.00 0.00 C ATOM 423 O SER A 29 -11.729 -10.847 -4.484 1.00 0.00 O ATOM 424 CB SER A 29 -11.521 -14.047 -5.133 1.00 0.00 C ATOM 425 OG SER A 29 -12.843 -13.952 -4.640 1.00 0.00 O ATOM 0 H SER A 29 -10.936 -12.046 -2.659 1.00 0.00 H new ATOM 0 HA SER A 29 -9.580 -13.215 -4.765 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.526 -13.937 -6.217 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.120 -15.037 -4.915 1.00 0.00 H new ATOM 0 HG SER A 29 -13.397 -14.646 -5.055 1.00 0.00 H new ATOM 431 N LYS A 30 -10.356 -11.280 -6.210 1.00 0.00 N ATOM 432 CA LYS A 30 -10.574 -10.005 -6.877 1.00 0.00 C ATOM 433 C LYS A 30 -12.023 -9.885 -7.356 1.00 0.00 C ATOM 434 O LYS A 30 -12.663 -8.845 -7.186 1.00 0.00 O ATOM 435 CB LYS A 30 -9.638 -9.906 -8.074 1.00 0.00 C ATOM 436 CG LYS A 30 -9.628 -8.551 -8.748 1.00 0.00 C ATOM 437 CD LYS A 30 -8.732 -8.573 -9.968 1.00 0.00 C ATOM 438 CE LYS A 30 -8.659 -7.217 -10.644 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.999 -6.210 -9.776 1.00 0.00 N ATOM 0 H LYS A 30 -9.706 -11.897 -6.698 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.374 -9.198 -6.172 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.625 -10.144 -7.749 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.923 -10.661 -8.807 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.642 -8.275 -9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.280 -7.792 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.730 -8.887 -9.676 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.104 -9.312 -10.678 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.110 -7.306 -11.582 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.665 -6.880 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.328 -5.651 -10.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.718 -5.579 -9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.488 -6.693 -9.010 1.00 0.00 H new ATOM 453 N GLU A 31 -12.533 -10.967 -7.945 1.00 0.00 N ATOM 454 CA GLU A 31 -13.868 -10.982 -8.510 1.00 0.00 C ATOM 455 C GLU A 31 -14.927 -10.852 -7.443 1.00 0.00 C ATOM 456 O GLU A 31 -15.910 -10.200 -7.654 1.00 0.00 O ATOM 457 CB GLU A 31 -14.088 -12.244 -9.339 1.00 0.00 C ATOM 458 CG GLU A 31 -14.159 -13.517 -8.523 1.00 0.00 C ATOM 459 CD GLU A 31 -13.900 -14.744 -9.364 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.864 -15.441 -9.735 1.00 0.00 O ATOM 461 OE2 GLU A 31 -12.715 -15.016 -9.667 1.00 0.00 O ATOM 0 H GLU A 31 -12.030 -11.849 -8.040 1.00 0.00 H new ATOM 0 HA GLU A 31 -13.957 -10.116 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.013 -12.137 -9.905 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.279 -12.335 -10.064 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.429 -13.471 -7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.142 -13.596 -8.060 1.00 0.00 H new ATOM 468 N ALA A 32 -14.710 -11.467 -6.285 1.00 0.00 N ATOM 469 CA ALA A 32 -15.681 -11.382 -5.202 1.00 0.00 C ATOM 470 C ALA A 32 -15.835 -9.957 -4.746 1.00 0.00 C ATOM 471 O ALA A 32 -16.926 -9.526 -4.394 1.00 0.00 O ATOM 472 CB ALA A 32 -15.282 -12.253 -4.035 1.00 0.00 C ATOM 0 H ALA A 32 -13.881 -12.023 -6.074 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.636 -11.742 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.028 -12.166 -3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.218 -13.291 -4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.312 -11.931 -3.656 1.00 0.00 H new ATOM 478 N ALA A 33 -14.738 -9.217 -4.776 1.00 0.00 N ATOM 479 CA ALA A 33 -14.765 -7.846 -4.355 1.00 0.00 C ATOM 480 C ALA A 33 -15.571 -7.012 -5.331 1.00 0.00 C ATOM 481 O ALA A 33 -16.505 -6.333 -4.938 1.00 0.00 O ATOM 482 CB ALA A 33 -13.354 -7.299 -4.218 1.00 0.00 C ATOM 0 H ALA A 33 -13.826 -9.551 -5.088 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.245 -7.793 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.397 -6.258 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.807 -7.884 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.844 -7.362 -5.179 1.00 0.00 H new ATOM 488 N PHE A 34 -15.232 -7.088 -6.615 1.00 0.00 N ATOM 489 CA PHE A 34 -15.960 -6.322 -7.620 1.00 0.00 C ATOM 490 C PHE A 34 -17.383 -6.809 -7.807 1.00 0.00 C ATOM 491 O PHE A 34 -18.306 -6.001 -7.891 1.00 0.00 O ATOM 492 CB PHE A 34 -15.226 -6.310 -8.948 1.00 0.00 C ATOM 493 CG PHE A 34 -13.961 -5.541 -8.891 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.742 -6.189 -8.901 1.00 0.00 C ATOM 495 CD2 PHE A 34 -13.988 -4.158 -8.811 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.567 -5.483 -8.832 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.811 -3.440 -8.744 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.595 -4.109 -8.755 1.00 0.00 C ATOM 0 H PHE A 34 -14.471 -7.662 -6.979 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.014 -5.301 -7.243 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.011 -7.335 -9.250 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.873 -5.882 -9.713 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.713 -7.267 -8.964 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.935 -3.639 -8.801 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.622 -6.005 -8.838 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.836 -2.362 -8.683 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.671 -3.552 -8.703 1.00 0.00 H new ATOM 508 N GLU A 35 -17.564 -8.123 -7.865 1.00 0.00 N ATOM 509 CA GLU A 35 -18.874 -8.695 -8.076 1.00 0.00 C ATOM 510 C GLU A 35 -19.833 -8.261 -6.981 1.00 0.00 C ATOM 511 O GLU A 35 -20.897 -7.708 -7.256 1.00 0.00 O ATOM 512 CB GLU A 35 -18.819 -10.224 -8.129 1.00 0.00 C ATOM 513 CG GLU A 35 -20.169 -10.842 -8.460 1.00 0.00 C ATOM 514 CD GLU A 35 -20.155 -12.349 -8.456 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.018 -12.948 -9.540 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.317 -12.945 -7.374 1.00 0.00 O ATOM 0 H GLU A 35 -16.814 -8.808 -7.768 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.233 -8.329 -9.038 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.088 -10.533 -8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.473 -10.606 -7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.907 -10.491 -7.739 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.490 -10.492 -9.441 1.00 0.00 H new ATOM 523 N ALA A 36 -19.437 -8.491 -5.739 1.00 0.00 N ATOM 524 CA ALA A 36 -20.269 -8.143 -4.599 1.00 0.00 C ATOM 525 C ALA A 36 -20.435 -6.644 -4.451 1.00 0.00 C ATOM 526 O ALA A 36 -21.518 -6.172 -4.139 1.00 0.00 O ATOM 527 CB ALA A 36 -19.709 -8.727 -3.327 1.00 0.00 C ATOM 0 H ALA A 36 -18.543 -8.918 -5.495 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.254 -8.571 -4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.349 -8.453 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.668 -9.813 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.705 -8.338 -3.159 1.00 0.00 H new ATOM 533 N ALA A 37 -19.359 -5.896 -4.674 1.00 0.00 N ATOM 534 CA ALA A 37 -19.410 -4.446 -4.547 1.00 0.00 C ATOM 535 C ALA A 37 -20.416 -3.850 -5.507 1.00 0.00 C ATOM 536 O ALA A 37 -21.261 -3.059 -5.113 1.00 0.00 O ATOM 537 CB ALA A 37 -18.040 -3.834 -4.772 1.00 0.00 C ATOM 0 H ALA A 37 -18.448 -6.268 -4.942 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.729 -4.214 -3.531 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.105 -2.751 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.341 -4.226 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.689 -4.086 -5.773 1.00 0.00 H new ATOM 543 N CYS A 38 -20.329 -4.240 -6.763 1.00 0.00 N ATOM 544 CA CYS A 38 -21.242 -3.749 -7.773 1.00 0.00 C ATOM 545 C CYS A 38 -22.667 -4.255 -7.506 1.00 0.00 C ATOM 546 O CYS A 38 -23.651 -3.543 -7.741 1.00 0.00 O ATOM 547 CB CYS A 38 -20.785 -4.167 -9.149 1.00 0.00 C ATOM 548 SG CYS A 38 -19.081 -3.703 -9.525 1.00 0.00 S ATOM 0 H CYS A 38 -19.631 -4.899 -7.109 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.249 -2.660 -7.727 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -20.886 -5.248 -9.242 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -21.446 -3.720 -9.892 1.00 0.00 H new ATOM 0 HG CYS A 38 -18.267 -4.521 -8.927 1.00 0.00 H new ATOM 554 N ALA A 39 -22.770 -5.503 -7.026 1.00 0.00 N ATOM 555 CA ALA A 39 -24.063 -6.093 -6.683 1.00 0.00 C ATOM 556 C ALA A 39 -24.717 -5.292 -5.577 1.00 0.00 C ATOM 557 O ALA A 39 -25.887 -4.909 -5.664 1.00 0.00 O ATOM 558 CB ALA A 39 -23.887 -7.541 -6.244 1.00 0.00 C ATOM 0 H ALA A 39 -21.972 -6.119 -6.868 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.702 -6.073 -7.566 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.859 -7.966 -5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.439 -8.115 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.237 -7.580 -5.370 1.00 0.00 H new ATOM 564 N ALA A 40 -23.937 -5.022 -4.546 1.00 0.00 N ATOM 565 CA ALA A 40 -24.380 -4.229 -3.428 1.00 0.00 C ATOM 566 C ALA A 40 -24.696 -2.818 -3.881 1.00 0.00 C ATOM 567 O ALA A 40 -25.599 -2.196 -3.367 1.00 0.00 O ATOM 568 CB ALA A 40 -23.328 -4.223 -2.329 1.00 0.00 C ATOM 0 H ALA A 40 -22.975 -5.351 -4.466 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.290 -4.672 -3.022 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.679 -3.619 -1.492 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.150 -5.244 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.400 -3.802 -2.716 1.00 0.00 H new ATOM 574 N ALA A 41 -23.933 -2.324 -4.856 1.00 0.00 N ATOM 575 CA ALA A 41 -24.150 -0.994 -5.415 1.00 0.00 C ATOM 576 C ALA A 41 -25.511 -0.899 -6.055 1.00 0.00 C ATOM 577 O ALA A 41 -26.183 0.131 -5.951 1.00 0.00 O ATOM 578 CB ALA A 41 -23.074 -0.658 -6.437 1.00 0.00 C ATOM 0 H ALA A 41 -23.154 -2.831 -5.276 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.096 -0.275 -4.598 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -23.255 0.338 -6.841 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -22.096 -0.683 -5.957 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -23.100 -1.388 -7.246 1.00 0.00 H new ATOM 584 N SER A 42 -25.925 -1.970 -6.721 1.00 0.00 N ATOM 585 CA SER A 42 -27.218 -1.987 -7.348 1.00 0.00 C ATOM 586 C SER A 42 -28.301 -1.826 -6.281 1.00 0.00 C ATOM 587 O SER A 42 -29.224 -1.025 -6.418 1.00 0.00 O ATOM 588 CB SER A 42 -27.433 -3.290 -8.107 1.00 0.00 C ATOM 589 OG SER A 42 -26.380 -3.520 -9.036 1.00 0.00 O ATOM 0 H SER A 42 -25.381 -2.826 -6.834 1.00 0.00 H new ATOM 0 HA SER A 42 -27.274 -1.162 -8.058 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.489 -4.120 -7.403 1.00 0.00 H new ATOM 0 HB3 SER A 42 -28.386 -3.255 -8.634 1.00 0.00 H new ATOM 0 HG SER A 42 -25.543 -3.674 -8.550 1.00 0.00 H new ATOM 595 N ASN A 43 -28.148 -2.591 -5.198 1.00 0.00 N ATOM 596 CA ASN A 43 -29.057 -2.541 -4.056 1.00 0.00 C ATOM 597 C ASN A 43 -28.990 -1.174 -3.391 1.00 0.00 C ATOM 598 O ASN A 43 -30.000 -0.628 -2.951 1.00 0.00 O ATOM 599 CB ASN A 43 -28.695 -3.634 -3.034 1.00 0.00 C ATOM 600 CG ASN A 43 -29.724 -3.769 -1.918 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.920 -3.562 -2.127 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.266 -4.128 -0.732 1.00 0.00 N ATOM 0 H ASN A 43 -27.388 -3.263 -5.090 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.072 -2.714 -4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.599 -4.589 -3.550 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.722 -3.408 -2.598 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.910 -4.243 0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.268 -4.290 -0.599 1.00 0.00 H new ATOM 609 N ALA A 44 -27.782 -0.636 -3.317 1.00 0.00 N ATOM 610 CA ALA A 44 -27.528 0.639 -2.686 1.00 0.00 C ATOM 611 C ALA A 44 -28.330 1.749 -3.329 1.00 0.00 C ATOM 612 O ALA A 44 -29.059 2.462 -2.656 1.00 0.00 O ATOM 613 CB ALA A 44 -26.041 0.965 -2.746 1.00 0.00 C ATOM 0 H ALA A 44 -26.947 -1.080 -3.698 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.840 0.563 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.860 1.928 -2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.477 0.190 -2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.720 1.011 -3.787 1.00 0.00 H new ATOM 619 N ILE A 45 -28.235 1.858 -4.621 1.00 0.00 N ATOM 620 CA ILE A 45 -28.972 2.873 -5.342 1.00 0.00 C ATOM 621 C ILE A 45 -30.460 2.578 -5.268 1.00 0.00 C ATOM 622 O ILE A 45 -31.284 3.479 -5.064 1.00 0.00 O ATOM 623 CB ILE A 45 -28.520 2.966 -6.815 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.004 3.205 -6.903 1.00 0.00 C ATOM 625 CG2 ILE A 45 -29.281 4.061 -7.554 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.534 4.483 -6.224 1.00 0.00 C ATOM 0 H ILE A 45 -27.654 1.258 -5.206 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.768 3.835 -4.873 1.00 0.00 H new ATOM 0 HB ILE A 45 -28.747 2.015 -7.297 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.487 2.357 -6.454 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.713 3.236 -7.953 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.942 4.104 -8.589 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -30.348 3.842 -7.530 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -29.097 5.021 -7.072 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -25.453 4.576 -6.332 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -27.020 5.341 -6.688 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.791 4.448 -5.165 1.00 0.00 H new ATOM 638 N LYS A 46 -30.784 1.306 -5.398 1.00 0.00 N ATOM 639 CA LYS A 46 -32.158 0.841 -5.386 1.00 0.00 C ATOM 640 C LYS A 46 -32.871 1.252 -4.083 1.00 0.00 C ATOM 641 O LYS A 46 -34.001 1.738 -4.108 1.00 0.00 O ATOM 642 CB LYS A 46 -32.175 -0.685 -5.500 1.00 0.00 C ATOM 643 CG LYS A 46 -33.564 -1.296 -5.618 1.00 0.00 C ATOM 644 CD LYS A 46 -33.499 -2.818 -5.627 1.00 0.00 C ATOM 645 CE LYS A 46 -32.771 -3.346 -6.851 1.00 0.00 C ATOM 646 NZ LYS A 46 -32.822 -4.829 -6.929 1.00 0.00 N ATOM 0 H LYS A 46 -30.097 0.561 -5.516 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.681 1.294 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.588 -0.978 -6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.680 -1.107 -4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -34.183 -0.961 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -34.042 -0.945 -6.532 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.993 -3.165 -4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -34.510 -3.225 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.216 -2.920 -7.750 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -31.731 -3.019 -6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -32.314 -5.150 -7.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -32.375 -5.237 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.813 -5.140 -6.980 1.00 0.00 H new ATOM 660 N PHE A 47 -32.196 1.068 -2.955 1.00 0.00 N ATOM 661 CA PHE A 47 -32.801 1.338 -1.653 1.00 0.00 C ATOM 662 C PHE A 47 -32.531 2.772 -1.139 1.00 0.00 C ATOM 663 O PHE A 47 -33.095 3.188 -0.126 1.00 0.00 O ATOM 664 CB PHE A 47 -32.344 0.279 -0.630 1.00 0.00 C ATOM 665 CG PHE A 47 -33.119 0.288 0.668 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.436 -0.139 0.703 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.527 0.711 1.849 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.148 -0.141 1.885 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.235 0.711 3.035 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.545 0.284 3.053 1.00 0.00 C ATOM 0 H PHE A 47 -31.233 0.734 -2.913 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.881 1.271 -1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.431 -0.708 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.288 0.436 -0.410 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.912 -0.475 -0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -31.500 1.044 1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.175 -0.474 1.897 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -32.763 1.045 3.947 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.100 0.282 3.980 1.00 0.00 H new ATOM 680 N GLY A 48 -31.706 3.534 -1.843 1.00 0.00 N ATOM 681 CA GLY A 48 -31.398 4.894 -1.384 1.00 0.00 C ATOM 682 C GLY A 48 -30.297 4.907 -0.364 1.00 0.00 C ATOM 683 O GLY A 48 -30.283 5.736 0.550 1.00 0.00 O ATOM 0 H GLY A 48 -31.247 3.252 -2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.109 5.508 -2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.294 5.344 -0.956 1.00 0.00 H new ATOM 687 N HIS A 49 -29.389 3.978 -0.516 1.00 0.00 N ATOM 688 CA HIS A 49 -28.248 3.843 0.357 1.00 0.00 C ATOM 689 C HIS A 49 -27.327 5.026 0.209 1.00 0.00 C ATOM 690 O HIS A 49 -27.141 5.537 -0.897 1.00 0.00 O ATOM 691 CB HIS A 49 -27.447 2.596 -0.001 1.00 0.00 C ATOM 692 CG HIS A 49 -28.059 1.289 0.363 1.00 0.00 C ATOM 693 ND1 HIS A 49 -27.325 0.124 0.445 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.331 0.940 0.582 1.00 0.00 C ATOM 695 CE1 HIS A 49 -28.126 -0.885 0.696 1.00 0.00 C ATOM 696 NE2 HIS A 49 -29.354 -0.420 0.785 1.00 0.00 N ATOM 0 H HIS A 49 -29.421 3.282 -1.261 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.624 3.777 1.378 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.268 2.602 -1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.473 2.664 0.484 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.183 1.604 0.597 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -27.829 -1.917 0.810 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -30.187 -0.977 0.974 1.00 0.00 H new ATOM 704 N GLU A 50 -26.777 5.477 1.312 1.00 0.00 N ATOM 705 CA GLU A 50 -25.758 6.490 1.265 1.00 0.00 C ATOM 706 C GLU A 50 -24.560 5.930 0.512 1.00 0.00 C ATOM 707 O GLU A 50 -24.013 4.891 0.889 1.00 0.00 O ATOM 708 CB GLU A 50 -25.372 6.901 2.674 1.00 0.00 C ATOM 709 CG GLU A 50 -24.249 7.926 2.737 1.00 0.00 C ATOM 710 CD GLU A 50 -23.875 8.293 4.150 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.736 7.986 4.566 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.713 8.898 4.850 1.00 0.00 O ATOM 0 H GLU A 50 -27.020 5.157 2.250 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.126 7.377 0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.250 7.309 3.175 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.071 6.013 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.372 7.530 2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.553 8.825 2.201 1.00 0.00 H new ATOM 719 N VAL A 51 -24.161 6.609 -0.537 1.00 0.00 N ATOM 720 CA VAL A 51 -23.098 6.124 -1.387 1.00 0.00 C ATOM 721 C VAL A 51 -21.746 6.724 -1.002 1.00 0.00 C ATOM 722 O VAL A 51 -21.593 7.948 -0.900 1.00 0.00 O ATOM 723 CB VAL A 51 -23.418 6.392 -2.888 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.686 7.868 -3.144 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.299 5.887 -3.780 1.00 0.00 C ATOM 0 H VAL A 51 -24.558 7.504 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.030 5.046 -1.239 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.326 5.841 -3.134 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.906 8.020 -4.201 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.538 8.192 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.807 8.451 -2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.547 6.086 -4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.371 6.398 -3.524 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -22.174 4.814 -3.635 1.00 0.00 H new ATOM 735 N ARG A 52 -20.776 5.849 -0.752 1.00 0.00 N ATOM 736 CA ARG A 52 -19.434 6.272 -0.396 1.00 0.00 C ATOM 737 C ARG A 52 -18.387 5.551 -1.234 1.00 0.00 C ATOM 738 O ARG A 52 -18.407 4.321 -1.360 1.00 0.00 O ATOM 739 CB ARG A 52 -19.162 6.029 1.093 1.00 0.00 C ATOM 740 CG ARG A 52 -20.071 6.812 2.019 1.00 0.00 C ATOM 741 CD ARG A 52 -19.872 8.307 1.843 1.00 0.00 C ATOM 742 NE ARG A 52 -20.692 9.080 2.764 1.00 0.00 N ATOM 743 CZ ARG A 52 -21.260 10.246 2.465 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.216 10.718 1.219 1.00 0.00 N ATOM 745 NH2 ARG A 52 -21.901 10.924 3.405 1.00 0.00 N ATOM 0 H ARG A 52 -20.900 4.837 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.365 7.341 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.274 4.965 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.126 6.290 1.310 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.111 6.554 1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -19.869 6.534 3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -18.822 8.553 1.999 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -20.116 8.587 0.818 1.00 0.00 H new ATOM 0 HE ARG A 52 -20.841 8.703 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.745 10.185 0.488 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.653 11.612 0.997 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -21.958 10.552 4.353 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -22.338 11.818 3.181 1.00 0.00 H new ATOM 759 N ILE A 53 -17.471 6.318 -1.795 1.00 0.00 N ATOM 760 CA ILE A 53 -16.387 5.781 -2.580 1.00 0.00 C ATOM 761 C ILE A 53 -15.100 6.304 -2.007 1.00 0.00 C ATOM 762 O ILE A 53 -14.868 7.508 -2.003 1.00 0.00 O ATOM 763 CB ILE A 53 -16.465 6.190 -4.088 1.00 0.00 C ATOM 764 CG1 ILE A 53 -17.765 5.706 -4.745 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.261 5.653 -4.856 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.946 6.622 -4.517 1.00 0.00 C ATOM 0 H ILE A 53 -17.462 7.335 -1.716 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.448 4.694 -2.538 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.456 7.279 -4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.601 5.601 -5.817 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.007 4.715 -4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.335 5.949 -5.902 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.345 6.060 -4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.241 4.565 -4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.826 6.211 -5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -19.139 6.708 -3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.726 7.608 -4.927 1.00 0.00 H new ATOM 778 N THR A 54 -14.273 5.431 -1.516 1.00 0.00 N ATOM 779 CA THR A 54 -13.046 5.857 -0.924 1.00 0.00 C ATOM 780 C THR A 54 -11.842 5.152 -1.541 1.00 0.00 C ATOM 781 O THR A 54 -11.501 4.015 -1.188 1.00 0.00 O ATOM 782 CB THR A 54 -13.075 5.672 0.608 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.616 4.386 0.946 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.914 6.757 1.265 1.00 0.00 C ATOM 0 H THR A 54 -14.427 4.423 -1.514 1.00 0.00 H new ATOM 0 HA THR A 54 -12.938 6.921 -1.134 1.00 0.00 H new ATOM 0 HB THR A 54 -12.051 5.742 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.986 3.965 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.921 6.608 2.345 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.489 7.734 1.037 1.00 0.00 H new ATOM 0 HG23 THR A 54 -14.935 6.708 0.885 1.00 0.00 H new ATOM 792 N VAL A 55 -11.226 5.832 -2.483 1.00 0.00 N ATOM 793 CA VAL A 55 -10.028 5.349 -3.152 1.00 0.00 C ATOM 794 C VAL A 55 -8.839 6.308 -2.929 1.00 0.00 C ATOM 795 O VAL A 55 -8.944 7.511 -3.182 1.00 0.00 O ATOM 796 CB VAL A 55 -10.261 5.151 -4.677 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.206 3.985 -4.923 1.00 0.00 C ATOM 798 CG2 VAL A 55 -10.811 6.425 -5.319 1.00 0.00 C ATOM 0 H VAL A 55 -11.542 6.744 -2.812 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.790 4.381 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.299 4.927 -5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.358 3.860 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -10.775 3.074 -4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.163 4.185 -4.441 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.964 6.258 -6.385 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.761 6.687 -4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -10.101 7.240 -5.178 1.00 0.00 H new