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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.147 K(o=-0.15,f=-0.83!) USER MOD Single : A 19 HIS : no HD1:sc= -0.215 X(o=-0.22,f=0.036) 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+ -137:sc= -0.438 (180deg=-2.28!) USER MOD Single : A 38 CYS SG : rot -75:sc= 0.076 USER MOD Single : A 42 SER OG : rot 89:sc= 1.22 USER MOD Single : A 43 ASN : amide:sc=-0.00221 X(o=-0.0022,f=-0.25) USER MOD Single : A 46 LYS NZ :NH3+ -165:sc= -0.0262 (180deg=-0.253) USER MOD Single : A 49 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-1.5) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.555 -6.521 -6.192 1.00 0.00 N ATOM 48 CA ALA A 4 -6.501 -5.445 -6.407 1.00 0.00 C ATOM 49 C ALA A 4 -7.789 -5.768 -5.660 1.00 0.00 C ATOM 50 O ALA A 4 -8.735 -6.319 -6.232 1.00 0.00 O ATOM 51 CB ALA A 4 -6.770 -5.249 -7.897 1.00 0.00 C ATOM 0 HA ALA A 4 -6.085 -4.512 -6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.483 -4.436 -8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.838 -5.004 -8.406 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.181 -6.167 -8.316 1.00 0.00 H new ATOM 57 N TYR A 5 -7.808 -5.463 -4.376 1.00 0.00 N ATOM 58 CA TYR A 5 -8.946 -5.789 -3.537 1.00 0.00 C ATOM 59 C TYR A 5 -9.762 -4.564 -3.177 1.00 0.00 C ATOM 60 O TYR A 5 -9.228 -3.479 -2.938 1.00 0.00 O ATOM 61 CB TYR A 5 -8.494 -6.523 -2.251 1.00 0.00 C ATOM 62 CG TYR A 5 -9.644 -6.906 -1.327 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.725 -7.637 -1.795 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.639 -6.539 0.008 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.769 -7.983 -0.959 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.677 -6.883 0.853 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.740 -7.606 0.365 1.00 0.00 C ATOM 68 OH TYR A 5 -12.777 -7.951 1.201 1.00 0.00 O ATOM 0 H TYR A 5 -7.047 -4.989 -3.890 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.585 -6.453 -4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.949 -7.424 -2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.798 -5.886 -1.705 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.751 -7.941 -2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.806 -5.972 0.397 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.606 -8.548 -1.343 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.653 -6.586 1.891 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.599 -7.608 2.102 1.00 0.00 H new ATOM 78 N TYR A 6 -11.060 -4.733 -3.175 1.00 0.00 N ATOM 79 CA TYR A 6 -11.953 -3.707 -2.721 1.00 0.00 C ATOM 80 C TYR A 6 -12.626 -4.174 -1.451 1.00 0.00 C ATOM 81 O TYR A 6 -13.385 -5.143 -1.456 1.00 0.00 O ATOM 82 CB TYR A 6 -12.996 -3.372 -3.789 1.00 0.00 C ATOM 83 CG TYR A 6 -12.468 -2.514 -4.923 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.613 -3.037 -5.891 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.827 -1.179 -5.022 1.00 0.00 C ATOM 86 CE1 TYR A 6 -11.139 -2.247 -6.922 1.00 0.00 C ATOM 87 CE2 TYR A 6 -12.358 -0.386 -6.047 1.00 0.00 C ATOM 88 CZ TYR A 6 -11.515 -0.924 -6.993 1.00 0.00 C ATOM 89 OH TYR A 6 -11.050 -0.132 -8.018 1.00 0.00 O ATOM 0 H TYR A 6 -11.523 -5.586 -3.488 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.384 -2.798 -2.524 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.388 -4.301 -4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.832 -2.856 -3.316 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.316 -4.074 -5.835 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -13.487 -0.752 -4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.478 -2.665 -7.667 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.650 0.652 -6.108 1.00 0.00 H new ATOM 0 HH TYR A 6 -11.411 0.774 -7.921 1.00 0.00 H new ATOM 99 N ASP A 7 -12.340 -3.487 -0.370 1.00 0.00 N ATOM 100 CA ASP A 7 -12.888 -3.819 0.926 1.00 0.00 C ATOM 101 C ASP A 7 -14.163 -3.049 1.152 1.00 0.00 C ATOM 102 O ASP A 7 -14.146 -1.830 1.308 1.00 0.00 O ATOM 103 CB ASP A 7 -11.867 -3.513 2.031 1.00 0.00 C ATOM 104 CG ASP A 7 -12.437 -3.628 3.431 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.766 -4.754 3.857 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.516 -2.593 4.129 1.00 0.00 O ATOM 0 H ASP A 7 -11.718 -2.679 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.112 -4.885 0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.023 -4.196 1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.479 -2.505 1.887 1.00 0.00 H new ATOM 111 N ILE A 8 -15.268 -3.742 1.146 1.00 0.00 N ATOM 112 CA ILE A 8 -16.542 -3.090 1.299 1.00 0.00 C ATOM 113 C ILE A 8 -17.075 -3.210 2.708 1.00 0.00 C ATOM 114 O ILE A 8 -16.871 -4.227 3.396 1.00 0.00 O ATOM 115 CB ILE A 8 -17.599 -3.612 0.302 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.856 -5.111 0.500 1.00 0.00 C ATOM 117 CG2 ILE A 8 -17.159 -3.326 -1.123 1.00 0.00 C ATOM 118 CD1 ILE A 8 -19.003 -5.647 -0.333 1.00 0.00 C ATOM 0 H ILE A 8 -15.314 -4.755 1.037 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.358 -2.038 1.081 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.536 -3.088 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.949 -5.662 0.251 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.064 -5.299 1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.912 -3.698 -1.818 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.040 -2.251 -1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.209 -3.823 -1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -19.125 -6.713 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.921 -5.123 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.789 -5.492 -1.390 1.00 0.00 H new ATOM 130 N VAL A 9 -17.747 -2.179 3.136 1.00 0.00 N ATOM 131 CA VAL A 9 -18.364 -2.154 4.442 1.00 0.00 C ATOM 132 C VAL A 9 -19.867 -2.206 4.256 1.00 0.00 C ATOM 133 O VAL A 9 -20.409 -1.524 3.390 1.00 0.00 O ATOM 134 CB VAL A 9 -17.951 -0.906 5.280 1.00 0.00 C ATOM 135 CG1 VAL A 9 -16.455 -0.924 5.562 1.00 0.00 C ATOM 136 CG2 VAL A 9 -18.343 0.393 4.581 1.00 0.00 C ATOM 0 H VAL A 9 -17.886 -1.328 2.592 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.018 -3.019 5.007 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.489 -0.951 6.227 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -16.185 -0.046 6.148 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -16.201 -1.825 6.120 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -15.907 -0.914 4.620 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -18.040 1.242 5.194 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -17.847 0.449 3.612 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -19.423 0.417 4.437 1.00 0.00 H new ATOM 146 N GLY A 10 -20.539 -3.011 5.049 1.00 0.00 N ATOM 147 CA GLY A 10 -21.946 -3.217 4.822 1.00 0.00 C ATOM 148 C GLY A 10 -22.826 -2.608 5.868 1.00 0.00 C ATOM 149 O GLY A 10 -22.787 -2.986 7.039 1.00 0.00 O ATOM 0 H GLY A 10 -20.143 -3.522 5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.212 -2.800 3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.143 -4.288 4.774 1.00 0.00 H new ATOM 153 N SER A 11 -23.607 -1.645 5.440 1.00 0.00 N ATOM 154 CA SER A 11 -24.574 -0.988 6.278 1.00 0.00 C ATOM 155 C SER A 11 -25.762 -0.581 5.429 1.00 0.00 C ATOM 156 O SER A 11 -25.630 0.215 4.500 1.00 0.00 O ATOM 157 CB SER A 11 -23.954 0.229 6.970 1.00 0.00 C ATOM 158 OG SER A 11 -22.848 -0.159 7.776 1.00 0.00 O ATOM 0 H SER A 11 -23.586 -1.292 4.483 1.00 0.00 H new ATOM 0 HA SER A 11 -24.906 -1.673 7.058 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.629 0.952 6.222 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.704 0.724 7.587 1.00 0.00 H new ATOM 0 HG SER A 11 -22.465 0.633 8.208 1.00 0.00 H new ATOM 164 N ASP A 12 -26.916 -1.141 5.739 1.00 0.00 N ATOM 165 CA ASP A 12 -28.154 -0.911 4.979 1.00 0.00 C ATOM 166 C ASP A 12 -28.729 0.496 5.181 1.00 0.00 C ATOM 167 O ASP A 12 -29.930 0.697 5.078 1.00 0.00 O ATOM 168 CB ASP A 12 -29.201 -1.975 5.333 1.00 0.00 C ATOM 169 CG ASP A 12 -29.691 -1.864 6.758 1.00 0.00 C ATOM 170 OD1 ASP A 12 -28.901 -2.128 7.684 1.00 0.00 O ATOM 171 OD2 ASP A 12 -30.870 -1.525 6.963 1.00 0.00 O ATOM 0 H ASP A 12 -27.033 -1.775 6.529 1.00 0.00 H new ATOM 0 HA ASP A 12 -27.895 -0.992 3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.049 -1.884 4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -28.773 -2.965 5.177 1.00 0.00 H new ATOM 176 N ASN A 13 -27.876 1.453 5.467 1.00 0.00 N ATOM 177 CA ASN A 13 -28.299 2.846 5.538 1.00 0.00 C ATOM 178 C ASN A 13 -27.253 3.719 4.849 1.00 0.00 C ATOM 179 O ASN A 13 -27.579 4.696 4.171 1.00 0.00 O ATOM 180 CB ASN A 13 -28.464 3.269 7.001 1.00 0.00 C ATOM 181 CG ASN A 13 -29.187 4.610 7.175 1.00 0.00 C ATOM 182 OD1 ASN A 13 -29.128 5.490 6.319 1.00 0.00 O ATOM 183 ND2 ASN A 13 -29.888 4.756 8.286 1.00 0.00 N ATOM 0 H ASN A 13 -26.885 1.300 5.655 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.258 2.965 5.035 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.017 2.496 7.534 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -27.480 3.334 7.465 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -30.403 5.620 8.454 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.914 4.004 8.975 1.00 0.00 H new ATOM 190 N ARG A 14 -25.996 3.324 4.980 1.00 0.00 N ATOM 191 CA ARG A 14 -24.909 3.997 4.310 1.00 0.00 C ATOM 192 C ARG A 14 -23.912 2.951 3.871 1.00 0.00 C ATOM 193 O ARG A 14 -23.269 2.312 4.703 1.00 0.00 O ATOM 194 CB ARG A 14 -24.248 5.003 5.230 1.00 0.00 C ATOM 195 CG ARG A 14 -23.368 5.992 4.504 1.00 0.00 C ATOM 196 CD ARG A 14 -22.751 6.965 5.464 1.00 0.00 C ATOM 197 NE ARG A 14 -22.205 8.135 4.777 1.00 0.00 N ATOM 198 CZ ARG A 14 -21.569 9.138 5.371 1.00 0.00 C ATOM 199 NH1 ARG A 14 -21.278 9.080 6.665 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.226 10.207 4.663 1.00 0.00 N ATOM 0 H ARG A 14 -25.708 2.531 5.553 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.289 4.544 3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -25.019 5.547 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.650 4.470 5.969 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.584 5.460 3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.956 6.531 3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -23.500 7.286 6.188 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.958 6.470 6.024 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.322 8.184 3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -21.543 8.260 7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.789 9.855 7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -21.451 10.254 3.669 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.737 10.981 5.113 1.00 0.00 H new ATOM 214 N TRP A 15 -23.778 2.770 2.594 1.00 0.00 N ATOM 215 CA TRP A 15 -22.945 1.712 2.083 1.00 0.00 C ATOM 216 C TRP A 15 -21.699 2.296 1.402 1.00 0.00 C ATOM 217 O TRP A 15 -21.801 3.181 0.551 1.00 0.00 O ATOM 218 CB TRP A 15 -23.788 0.876 1.132 1.00 0.00 C ATOM 219 CG TRP A 15 -23.649 -0.600 1.336 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.503 -1.334 1.290 1.00 0.00 C ATOM 221 CD2 TRP A 15 -24.711 -1.526 1.608 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.781 -2.654 1.542 1.00 0.00 N ATOM 223 CE2 TRP A 15 -24.130 -2.798 1.736 1.00 0.00 C ATOM 224 CE3 TRP A 15 -26.096 -1.399 1.770 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -24.882 -3.937 2.008 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -26.840 -2.529 2.039 1.00 0.00 C ATOM 227 CH2 TRP A 15 -26.234 -3.784 2.158 1.00 0.00 C ATOM 0 H TRP A 15 -24.233 3.339 1.880 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.583 1.074 2.889 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.836 1.152 1.252 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.510 1.119 0.106 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -21.520 -0.936 1.085 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.094 -3.407 1.579 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -26.573 -0.434 1.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -24.416 -4.907 2.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -27.910 -2.443 2.160 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -26.844 -4.649 2.372 1.00 0.00 H new ATOM 238 N GLY A 16 -20.521 1.796 1.789 1.00 0.00 N ATOM 239 CA GLY A 16 -19.277 2.358 1.280 1.00 0.00 C ATOM 240 C GLY A 16 -18.303 1.326 0.734 1.00 0.00 C ATOM 241 O GLY A 16 -18.234 0.192 1.228 1.00 0.00 O ATOM 0 H GLY A 16 -20.408 1.019 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.511 3.073 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.789 2.914 2.080 1.00 0.00 H new ATOM 245 N ILE A 17 -17.559 1.726 -0.293 1.00 0.00 N ATOM 246 CA ILE A 17 -16.556 0.875 -0.920 1.00 0.00 C ATOM 247 C ILE A 17 -15.156 1.438 -0.650 1.00 0.00 C ATOM 248 O ILE A 17 -14.856 2.560 -1.047 1.00 0.00 O ATOM 249 CB ILE A 17 -16.753 0.801 -2.467 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.188 0.380 -2.836 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.749 -0.164 -3.084 1.00 0.00 C ATOM 252 CD1 ILE A 17 -19.181 1.528 -2.879 1.00 0.00 C ATOM 0 H ILE A 17 -17.636 2.652 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.665 -0.123 -0.496 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.583 1.800 -2.869 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.172 -0.109 -3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.535 -0.359 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.899 -0.205 -4.163 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.737 0.179 -2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.892 -1.158 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -20.167 1.147 -3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -19.229 2.004 -1.900 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.861 2.258 -3.622 1.00 0.00 H new ATOM 264 N ARG A 18 -14.308 0.665 0.015 1.00 0.00 N ATOM 265 CA ARG A 18 -12.933 1.092 0.289 1.00 0.00 C ATOM 266 C ARG A 18 -11.948 0.332 -0.592 1.00 0.00 C ATOM 267 O ARG A 18 -12.071 -0.866 -0.767 1.00 0.00 O ATOM 268 CB ARG A 18 -12.565 0.853 1.761 1.00 0.00 C ATOM 269 CG ARG A 18 -11.167 1.343 2.126 1.00 0.00 C ATOM 270 CD ARG A 18 -10.801 1.008 3.566 1.00 0.00 C ATOM 271 NE ARG A 18 -10.659 -0.444 3.782 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.504 -1.132 3.661 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.376 -0.514 3.313 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.486 -2.434 3.890 1.00 0.00 N ATOM 0 H ARG A 18 -14.543 -0.260 0.376 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.874 2.158 0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.295 1.355 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.635 -0.213 1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.438 0.892 1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.112 2.422 1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.867 1.505 3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.568 1.400 4.234 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.495 -0.967 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.379 0.490 3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.510 -1.045 3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.344 -2.917 4.158 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.614 -2.956 3.799 1.00 0.00 H new ATOM 288 N HIS A 19 -10.989 1.025 -1.163 1.00 0.00 N ATOM 289 CA HIS A 19 -9.958 0.344 -1.933 1.00 0.00 C ATOM 290 C HIS A 19 -8.907 -0.228 -0.988 1.00 0.00 C ATOM 291 O HIS A 19 -8.150 0.522 -0.373 1.00 0.00 O ATOM 292 CB HIS A 19 -9.296 1.301 -2.930 1.00 0.00 C ATOM 293 CG HIS A 19 -8.340 0.634 -3.874 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.975 0.578 -3.665 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.560 -0.001 -5.052 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.402 -0.059 -4.673 1.00 0.00 C ATOM 297 NE2 HIS A 19 -7.345 -0.416 -5.525 1.00 0.00 N ATOM 0 H HIS A 19 -10.896 2.040 -1.115 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.424 -0.465 -2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.073 1.801 -3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.764 2.075 -2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -9.517 -0.151 -5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.345 -0.253 -4.780 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.192 -0.921 -6.398 1.00 0.00 H new ATOM 305 N ASP A 20 -8.876 -1.536 -0.866 1.00 0.00 N ATOM 306 CA ASP A 20 -7.910 -2.196 -0.004 1.00 0.00 C ATOM 307 C ASP A 20 -6.656 -2.519 -0.782 1.00 0.00 C ATOM 308 O ASP A 20 -6.641 -3.430 -1.616 1.00 0.00 O ATOM 309 CB ASP A 20 -8.494 -3.464 0.592 1.00 0.00 C ATOM 310 CG ASP A 20 -7.542 -4.148 1.551 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.870 -5.126 1.142 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.464 -3.715 2.712 1.00 0.00 O ATOM 0 H ASP A 20 -9.510 -2.170 -1.353 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.660 -1.518 0.812 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.420 -3.223 1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.752 -4.154 -0.212 1.00 0.00 H new ATOM 388 N TYR A 27 -8.120 -11.930 -0.121 1.00 0.00 N ATOM 389 CA TYR A 27 -9.317 -12.384 -0.811 1.00 0.00 C ATOM 390 C TYR A 27 -8.986 -13.463 -1.844 1.00 0.00 C ATOM 391 O TYR A 27 -7.952 -13.393 -2.515 1.00 0.00 O ATOM 392 CB TYR A 27 -9.973 -11.187 -1.490 1.00 0.00 C ATOM 393 CG TYR A 27 -11.481 -11.215 -1.486 1.00 0.00 C ATOM 394 CD1 TYR A 27 -12.188 -11.556 -0.338 1.00 0.00 C ATOM 395 CD2 TYR A 27 -12.197 -10.865 -2.611 1.00 0.00 C ATOM 396 CE1 TYR A 27 -13.569 -11.549 -0.322 1.00 0.00 C ATOM 397 CE2 TYR A 27 -13.575 -10.858 -2.605 1.00 0.00 C ATOM 398 CZ TYR A 27 -14.260 -11.199 -1.457 1.00 0.00 C ATOM 399 OH TYR A 27 -15.638 -11.190 -1.446 1.00 0.00 O ATOM 0 HA TYR A 27 -10.001 -12.824 -0.085 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.638 -10.276 -0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.626 -11.135 -2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.648 -11.831 0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.669 -10.592 -3.512 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -14.103 -11.817 0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.118 -10.586 -3.498 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.970 -10.919 -2.327 1.00 0.00 H new ATOM 409 N SER A 28 -9.863 -14.453 -1.959 1.00 0.00 N ATOM 410 CA SER A 28 -9.669 -15.577 -2.871 1.00 0.00 C ATOM 411 C SER A 28 -9.714 -15.168 -4.357 1.00 0.00 C ATOM 412 O SER A 28 -8.922 -15.657 -5.163 1.00 0.00 O ATOM 413 CB SER A 28 -10.725 -16.644 -2.596 1.00 0.00 C ATOM 414 OG SER A 28 -10.748 -16.983 -1.220 1.00 0.00 O ATOM 0 H SER A 28 -10.730 -14.501 -1.423 1.00 0.00 H new ATOM 0 HA SER A 28 -8.670 -15.970 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.706 -16.280 -2.902 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.515 -17.533 -3.191 1.00 0.00 H new ATOM 0 HG SER A 28 -11.432 -17.667 -1.063 1.00 0.00 H new ATOM 420 N SER A 29 -10.628 -14.276 -4.716 1.00 0.00 N ATOM 421 CA SER A 29 -10.773 -13.892 -6.114 1.00 0.00 C ATOM 422 C SER A 29 -11.044 -12.397 -6.269 1.00 0.00 C ATOM 423 O SER A 29 -11.769 -11.798 -5.470 1.00 0.00 O ATOM 424 CB SER A 29 -11.914 -14.693 -6.743 1.00 0.00 C ATOM 425 OG SER A 29 -11.725 -16.085 -6.548 1.00 0.00 O ATOM 0 H SER A 29 -11.269 -13.812 -4.072 1.00 0.00 H new ATOM 0 HA SER A 29 -9.834 -14.110 -6.623 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.864 -14.386 -6.304 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.971 -14.476 -7.810 1.00 0.00 H new ATOM 0 HG SER A 29 -12.468 -16.576 -6.957 1.00 0.00 H new ATOM 431 N LYS A 30 -10.471 -11.809 -7.315 1.00 0.00 N ATOM 432 CA LYS A 30 -10.663 -10.400 -7.617 1.00 0.00 C ATOM 433 C LYS A 30 -12.106 -10.127 -8.032 1.00 0.00 C ATOM 434 O LYS A 30 -12.681 -9.097 -7.672 1.00 0.00 O ATOM 435 CB LYS A 30 -9.710 -9.945 -8.715 1.00 0.00 C ATOM 436 CG LYS A 30 -9.794 -8.459 -8.976 1.00 0.00 C ATOM 437 CD LYS A 30 -8.798 -7.981 -10.031 1.00 0.00 C ATOM 438 CE LYS A 30 -9.220 -8.351 -11.457 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.916 -9.767 -11.808 1.00 0.00 N ATOM 0 H LYS A 30 -9.863 -12.296 -7.973 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.446 -9.833 -6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.689 -10.204 -8.436 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.936 -10.485 -9.634 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.805 -8.209 -9.299 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.615 -7.921 -8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.690 -6.899 -9.958 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.819 -8.414 -9.823 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.290 -8.177 -11.570 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.714 -7.692 -12.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.521 -9.809 -12.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.225 -10.152 -11.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.790 -10.330 -11.768 1.00 0.00 H new ATOM 453 N GLU A 31 -12.694 -11.066 -8.779 1.00 0.00 N ATOM 454 CA GLU A 31 -14.058 -10.908 -9.251 1.00 0.00 C ATOM 455 C GLU A 31 -15.006 -10.850 -8.101 1.00 0.00 C ATOM 456 O GLU A 31 -15.951 -10.126 -8.147 1.00 0.00 O ATOM 457 CB GLU A 31 -14.473 -12.031 -10.192 1.00 0.00 C ATOM 458 CG GLU A 31 -14.495 -13.402 -9.548 1.00 0.00 C ATOM 459 CD GLU A 31 -14.934 -14.482 -10.504 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.080 -15.016 -11.241 1.00 0.00 O ATOM 461 OE2 GLU A 31 -16.140 -14.798 -10.531 1.00 0.00 O ATOM 0 H GLU A 31 -12.244 -11.936 -9.064 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.094 -9.971 -9.806 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.465 -11.811 -10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.789 -12.051 -11.040 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.500 -13.638 -9.170 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.167 -13.386 -8.690 1.00 0.00 H new ATOM 468 N ALA A 32 -14.728 -11.606 -7.057 1.00 0.00 N ATOM 469 CA ALA A 32 -15.588 -11.617 -5.888 1.00 0.00 C ATOM 470 C ALA A 32 -15.638 -10.242 -5.253 1.00 0.00 C ATOM 471 O ALA A 32 -16.653 -9.854 -4.685 1.00 0.00 O ATOM 472 CB ALA A 32 -15.117 -12.642 -4.882 1.00 0.00 C ATOM 0 H ALA A 32 -13.916 -12.220 -6.993 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.593 -11.890 -6.210 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.778 -12.631 -4.015 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.132 -13.632 -5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.101 -12.403 -4.567 1.00 0.00 H new ATOM 478 N ALA A 33 -14.538 -9.502 -5.364 1.00 0.00 N ATOM 479 CA ALA A 33 -14.484 -8.167 -4.815 1.00 0.00 C ATOM 480 C ALA A 33 -15.411 -7.249 -5.587 1.00 0.00 C ATOM 481 O ALA A 33 -16.243 -6.575 -5.002 1.00 0.00 O ATOM 482 CB ALA A 33 -13.058 -7.629 -4.836 1.00 0.00 C ATOM 0 H ALA A 33 -13.682 -9.809 -5.827 1.00 0.00 H new ATOM 0 HA ALA A 33 -14.814 -8.206 -3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.043 -6.623 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.415 -8.279 -4.242 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.695 -7.601 -5.863 1.00 0.00 H new ATOM 488 N PHE A 34 -15.284 -7.251 -6.915 1.00 0.00 N ATOM 489 CA PHE A 34 -16.147 -6.425 -7.762 1.00 0.00 C ATOM 490 C PHE A 34 -17.574 -6.908 -7.696 1.00 0.00 C ATOM 491 O PHE A 34 -18.501 -6.118 -7.604 1.00 0.00 O ATOM 492 CB PHE A 34 -15.675 -6.439 -9.210 1.00 0.00 C ATOM 493 CG PHE A 34 -14.328 -5.859 -9.382 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.287 -6.631 -9.858 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.088 -4.541 -9.046 1.00 0.00 C ATOM 496 CE1 PHE A 34 -12.029 -6.103 -9.997 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.826 -4.003 -9.187 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.793 -4.792 -9.664 1.00 0.00 C ATOM 0 H PHE A 34 -14.599 -7.810 -7.424 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.093 -5.403 -7.386 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.672 -7.466 -9.576 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.385 -5.884 -9.823 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.465 -7.662 -10.124 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.894 -3.928 -8.670 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.223 -6.719 -10.369 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.644 -2.971 -8.926 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.802 -4.376 -9.774 1.00 0.00 H new ATOM 508 N GLU A 35 -17.730 -8.216 -7.727 1.00 0.00 N ATOM 509 CA GLU A 35 -19.020 -8.867 -7.692 1.00 0.00 C ATOM 510 C GLU A 35 -19.815 -8.425 -6.480 1.00 0.00 C ATOM 511 O GLU A 35 -20.941 -7.948 -6.603 1.00 0.00 O ATOM 512 CB GLU A 35 -18.813 -10.379 -7.641 1.00 0.00 C ATOM 513 CG GLU A 35 -20.090 -11.173 -7.594 1.00 0.00 C ATOM 514 CD GLU A 35 -19.838 -12.668 -7.556 1.00 0.00 C ATOM 515 OE1 GLU A 35 -19.265 -13.207 -8.534 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.199 -13.313 -6.550 1.00 0.00 O ATOM 0 H GLU A 35 -16.947 -8.867 -7.778 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.577 -8.592 -8.588 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.239 -10.686 -8.515 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.213 -10.623 -6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.664 -10.881 -6.715 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.698 -10.931 -8.466 1.00 0.00 H new ATOM 523 N ALA A 36 -19.218 -8.575 -5.318 1.00 0.00 N ATOM 524 CA ALA A 36 -19.867 -8.179 -4.081 1.00 0.00 C ATOM 525 C ALA A 36 -20.005 -6.669 -3.983 1.00 0.00 C ATOM 526 O ALA A 36 -21.054 -6.157 -3.593 1.00 0.00 O ATOM 527 CB ALA A 36 -19.114 -8.709 -2.885 1.00 0.00 C ATOM 0 H ALA A 36 -18.284 -8.968 -5.201 1.00 0.00 H new ATOM 0 HA ALA A 36 -20.867 -8.612 -4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.619 -8.399 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.080 -9.798 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.098 -8.313 -2.890 1.00 0.00 H new ATOM 533 N ALA A 37 -18.945 -5.957 -4.342 1.00 0.00 N ATOM 534 CA ALA A 37 -18.935 -4.508 -4.253 1.00 0.00 C ATOM 535 C ALA A 37 -20.013 -3.873 -5.122 1.00 0.00 C ATOM 536 O ALA A 37 -20.756 -3.005 -4.660 1.00 0.00 O ATOM 537 CB ALA A 37 -17.562 -3.957 -4.594 1.00 0.00 C ATOM 0 H ALA A 37 -18.080 -6.363 -4.698 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.164 -4.245 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.578 -2.870 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -16.826 -4.357 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.295 -4.248 -5.610 1.00 0.00 H new ATOM 543 N CYS A 38 -20.107 -4.307 -6.373 1.00 0.00 N ATOM 544 CA CYS A 38 -21.111 -3.771 -7.270 1.00 0.00 C ATOM 545 C CYS A 38 -22.504 -4.163 -6.792 1.00 0.00 C ATOM 546 O CYS A 38 -23.447 -3.371 -6.871 1.00 0.00 O ATOM 547 CB CYS A 38 -20.890 -4.233 -8.716 1.00 0.00 C ATOM 548 SG CYS A 38 -21.069 -6.006 -8.988 1.00 0.00 S ATOM 0 H CYS A 38 -19.505 -5.021 -6.782 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.021 -2.685 -7.258 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.596 -3.709 -9.360 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.890 -3.932 -9.028 1.00 0.00 H new ATOM 0 HG CYS A 38 -20.021 -6.623 -8.530 1.00 0.00 H new ATOM 554 N ALA A 39 -22.623 -5.397 -6.278 1.00 0.00 N ATOM 555 CA ALA A 39 -23.890 -5.908 -5.775 1.00 0.00 C ATOM 556 C ALA A 39 -24.388 -5.058 -4.618 1.00 0.00 C ATOM 557 O ALA A 39 -25.543 -4.622 -4.600 1.00 0.00 O ATOM 558 CB ALA A 39 -23.742 -7.358 -5.333 1.00 0.00 C ATOM 0 H ALA A 39 -21.848 -6.056 -6.203 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.621 -5.860 -6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.698 -7.724 -4.960 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.426 -7.966 -6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -22.995 -7.423 -4.542 1.00 0.00 H new ATOM 564 N ALA A 40 -23.503 -4.808 -3.671 1.00 0.00 N ATOM 565 CA ALA A 40 -23.829 -3.990 -2.505 1.00 0.00 C ATOM 566 C ALA A 40 -24.188 -2.562 -2.910 1.00 0.00 C ATOM 567 O ALA A 40 -25.138 -1.981 -2.384 1.00 0.00 O ATOM 568 CB ALA A 40 -22.666 -3.985 -1.525 1.00 0.00 C ATOM 0 H ALA A 40 -22.546 -5.160 -3.682 1.00 0.00 H new ATOM 0 HA ALA A 40 -24.701 -4.429 -2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -22.921 -3.372 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -22.461 -5.005 -1.199 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -21.781 -3.575 -2.012 1.00 0.00 H new ATOM 574 N ALA A 41 -23.437 -2.007 -3.857 1.00 0.00 N ATOM 575 CA ALA A 41 -23.685 -0.650 -4.330 1.00 0.00 C ATOM 576 C ALA A 41 -25.020 -0.549 -5.048 1.00 0.00 C ATOM 577 O ALA A 41 -25.753 0.431 -4.876 1.00 0.00 O ATOM 578 CB ALA A 41 -22.551 -0.184 -5.231 1.00 0.00 C ATOM 0 H ALA A 41 -22.653 -2.476 -4.311 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.728 0.005 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.753 0.831 -5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.614 -0.199 -4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.472 -0.849 -6.091 1.00 0.00 H new ATOM 584 N SER A 42 -25.342 -1.559 -5.844 1.00 0.00 N ATOM 585 CA SER A 42 -26.607 -1.578 -6.552 1.00 0.00 C ATOM 586 C SER A 42 -27.763 -1.577 -5.562 1.00 0.00 C ATOM 587 O SER A 42 -28.724 -0.828 -5.718 1.00 0.00 O ATOM 588 CB SER A 42 -26.693 -2.798 -7.461 1.00 0.00 C ATOM 589 OG SER A 42 -25.604 -2.829 -8.379 1.00 0.00 O ATOM 0 H SER A 42 -24.747 -2.370 -6.013 1.00 0.00 H new ATOM 0 HA SER A 42 -26.671 -0.682 -7.169 1.00 0.00 H new ATOM 0 HB2 SER A 42 -26.691 -3.706 -6.858 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.635 -2.782 -8.009 1.00 0.00 H new ATOM 0 HG SER A 42 -24.849 -3.306 -7.975 1.00 0.00 H new ATOM 595 N ASN A 43 -27.647 -2.411 -4.529 1.00 0.00 N ATOM 596 CA ASN A 43 -28.661 -2.489 -3.483 1.00 0.00 C ATOM 597 C ASN A 43 -28.771 -1.162 -2.751 1.00 0.00 C ATOM 598 O ASN A 43 -29.876 -0.685 -2.460 1.00 0.00 O ATOM 599 CB ASN A 43 -28.314 -3.601 -2.480 1.00 0.00 C ATOM 600 CG ASN A 43 -29.309 -3.686 -1.324 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.509 -3.454 -1.496 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.812 -4.010 -0.136 1.00 0.00 N ATOM 0 H ASN A 43 -26.858 -3.043 -4.396 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.617 -2.718 -3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.286 -4.558 -3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.315 -3.426 -2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.428 -4.074 0.674 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.814 -4.195 -0.034 1.00 0.00 H new ATOM 609 N ALA A 44 -27.624 -0.565 -2.462 1.00 0.00 N ATOM 610 CA ALA A 44 -27.589 0.694 -1.751 1.00 0.00 C ATOM 611 C ALA A 44 -28.305 1.793 -2.522 1.00 0.00 C ATOM 612 O ALA A 44 -29.218 2.425 -2.009 1.00 0.00 O ATOM 613 CB ALA A 44 -26.150 1.103 -1.474 1.00 0.00 C ATOM 0 H ALA A 44 -26.707 -0.936 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.112 0.554 -0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.138 2.052 -0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.665 0.338 -0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.615 1.212 -2.417 1.00 0.00 H new ATOM 619 N ILE A 45 -27.934 1.960 -3.775 1.00 0.00 N ATOM 620 CA ILE A 45 -28.515 2.989 -4.626 1.00 0.00 C ATOM 621 C ILE A 45 -30.000 2.726 -4.845 1.00 0.00 C ATOM 622 O ILE A 45 -30.826 3.640 -4.776 1.00 0.00 O ATOM 623 CB ILE A 45 -27.793 3.047 -5.990 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.348 3.519 -5.807 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.536 3.957 -6.967 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.510 3.423 -7.067 1.00 0.00 C ATOM 0 H ILE A 45 -27.224 1.390 -4.235 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.392 3.948 -4.122 1.00 0.00 H new ATOM 0 HB ILE A 45 -27.781 2.042 -6.412 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.354 4.553 -5.463 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -25.878 2.925 -5.023 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -28.005 3.979 -7.919 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.545 3.576 -7.123 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.588 4.966 -6.557 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.499 3.775 -6.859 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.472 2.386 -7.401 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -25.955 4.039 -7.848 1.00 0.00 H new ATOM 638 N LYS A 46 -30.326 1.471 -5.081 1.00 0.00 N ATOM 639 CA LYS A 46 -31.698 1.062 -5.340 1.00 0.00 C ATOM 640 C LYS A 46 -32.631 1.414 -4.181 1.00 0.00 C ATOM 641 O LYS A 46 -33.745 1.899 -4.397 1.00 0.00 O ATOM 642 CB LYS A 46 -31.758 -0.442 -5.623 1.00 0.00 C ATOM 643 CG LYS A 46 -33.160 -0.980 -5.855 1.00 0.00 C ATOM 644 CD LYS A 46 -33.134 -2.463 -6.176 1.00 0.00 C ATOM 645 CE LYS A 46 -34.535 -3.012 -6.387 1.00 0.00 C ATOM 646 NZ LYS A 46 -35.359 -2.889 -5.157 1.00 0.00 N ATOM 0 H LYS A 46 -29.652 0.706 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.041 1.611 -6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.149 -0.659 -6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.311 -0.976 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.769 -0.808 -4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.630 -0.436 -6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.537 -2.632 -7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.649 -3.004 -5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -35.018 -2.476 -7.204 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.476 -4.059 -6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -36.205 -3.488 -5.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.802 -3.194 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -35.648 -1.898 -5.031 1.00 0.00 H new ATOM 660 N PHE A 47 -32.186 1.175 -2.957 1.00 0.00 N ATOM 661 CA PHE A 47 -33.042 1.414 -1.805 1.00 0.00 C ATOM 662 C PHE A 47 -32.922 2.854 -1.276 1.00 0.00 C ATOM 663 O PHE A 47 -33.623 3.237 -0.339 1.00 0.00 O ATOM 664 CB PHE A 47 -32.751 0.406 -0.697 1.00 0.00 C ATOM 665 CG PHE A 47 -33.977 0.069 0.118 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.869 -0.891 -0.327 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.247 0.718 1.310 1.00 0.00 C ATOM 668 CE1 PHE A 47 -36.000 -1.200 0.398 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.377 0.412 2.044 1.00 0.00 C ATOM 670 CZ PHE A 47 -36.254 -0.549 1.585 1.00 0.00 C ATOM 0 H PHE A 47 -31.255 0.822 -2.737 1.00 0.00 H new ATOM 0 HA PHE A 47 -34.071 1.281 -2.139 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.350 -0.507 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.981 0.808 -0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.676 -1.406 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.565 1.474 1.671 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.686 -1.951 0.036 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.573 0.924 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 47 -37.139 -0.791 2.156 1.00 0.00 H new ATOM 680 N GLY A 48 -32.044 3.643 -1.877 1.00 0.00 N ATOM 681 CA GLY A 48 -31.875 5.025 -1.443 1.00 0.00 C ATOM 682 C GLY A 48 -30.814 5.171 -0.386 1.00 0.00 C ATOM 683 O GLY A 48 -30.639 6.251 0.198 1.00 0.00 O ATOM 0 H GLY A 48 -31.446 3.359 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.615 5.643 -2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.823 5.400 -1.056 1.00 0.00 H new ATOM 687 N HIS A 49 -30.113 4.093 -0.131 1.00 0.00 N ATOM 688 CA HIS A 49 -29.010 4.092 0.806 1.00 0.00 C ATOM 689 C HIS A 49 -27.899 4.940 0.228 1.00 0.00 C ATOM 690 O HIS A 49 -27.633 4.869 -0.977 1.00 0.00 O ATOM 691 CB HIS A 49 -28.491 2.665 1.022 1.00 0.00 C ATOM 692 CG HIS A 49 -29.521 1.713 1.537 1.00 0.00 C ATOM 693 ND1 HIS A 49 -30.562 2.100 2.346 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.680 0.380 1.337 1.00 0.00 C ATOM 695 CE1 HIS A 49 -31.315 1.052 2.622 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.803 0.000 2.023 1.00 0.00 N ATOM 0 H HIS A 49 -30.290 3.188 -0.567 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.345 4.490 1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -28.100 2.285 0.078 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.657 2.695 1.723 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -29.041 -0.261 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -32.203 1.058 3.237 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.181 -0.947 2.063 1.00 0.00 H new ATOM 704 N GLU A 50 -27.282 5.775 1.044 1.00 0.00 N ATOM 705 CA GLU A 50 -26.186 6.578 0.553 1.00 0.00 C ATOM 706 C GLU A 50 -25.052 5.673 0.100 1.00 0.00 C ATOM 707 O GLU A 50 -24.720 4.693 0.776 1.00 0.00 O ATOM 708 CB GLU A 50 -25.677 7.553 1.605 1.00 0.00 C ATOM 709 CG GLU A 50 -24.583 8.470 1.068 1.00 0.00 C ATOM 710 CD GLU A 50 -23.911 9.310 2.123 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.690 9.119 2.346 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.578 10.177 2.717 1.00 0.00 O ATOM 0 H GLU A 50 -27.516 5.911 2.027 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.555 7.164 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.508 8.158 1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.292 6.994 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.829 7.863 0.567 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.014 9.129 0.314 1.00 0.00 H new ATOM 719 N VAL A 51 -24.473 5.998 -1.030 1.00 0.00 N ATOM 720 CA VAL A 51 -23.372 5.245 -1.558 1.00 0.00 C ATOM 721 C VAL A 51 -22.102 6.076 -1.437 1.00 0.00 C ATOM 722 O VAL A 51 -22.105 7.278 -1.706 1.00 0.00 O ATOM 723 CB VAL A 51 -23.615 4.826 -3.042 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.797 6.044 -3.944 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.484 3.940 -3.554 1.00 0.00 C ATOM 0 H VAL A 51 -24.754 6.792 -1.606 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.270 4.326 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.539 4.249 -3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.964 5.715 -4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.655 6.623 -3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.902 6.664 -3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.679 3.663 -4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.541 4.483 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -22.422 3.039 -2.943 1.00 0.00 H new ATOM 735 N ARG A 52 -21.047 5.462 -0.971 1.00 0.00 N ATOM 736 CA ARG A 52 -19.795 6.157 -0.812 1.00 0.00 C ATOM 737 C ARG A 52 -18.686 5.386 -1.504 1.00 0.00 C ATOM 738 O ARG A 52 -18.395 4.245 -1.138 1.00 0.00 O ATOM 739 CB ARG A 52 -19.476 6.298 0.672 1.00 0.00 C ATOM 740 CG ARG A 52 -18.437 7.356 1.003 1.00 0.00 C ATOM 741 CD ARG A 52 -19.051 8.755 1.034 1.00 0.00 C ATOM 742 NE ARG A 52 -19.164 9.371 -0.295 1.00 0.00 N ATOM 743 CZ ARG A 52 -20.302 9.861 -0.819 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.478 9.613 -0.244 1.00 0.00 N ATOM 745 NH2 ARG A 52 -20.258 10.564 -1.942 1.00 0.00 N ATOM 0 H ARG A 52 -21.029 4.480 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.873 7.147 -1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.396 6.533 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.127 5.336 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.986 7.134 1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.637 7.325 0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -20.041 8.699 1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.444 9.396 1.673 1.00 0.00 H new ATOM 0 HE ARG A 52 -18.318 9.432 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.522 9.046 0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.334 9.990 -0.651 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -19.364 10.731 -2.404 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -21.118 10.938 -2.344 1.00 0.00 H new ATOM 759 N ILE A 53 -18.076 5.991 -2.495 1.00 0.00 N ATOM 760 CA ILE A 53 -16.991 5.355 -3.201 1.00 0.00 C ATOM 761 C ILE A 53 -15.690 5.938 -2.711 1.00 0.00 C ATOM 762 O ILE A 53 -15.433 7.128 -2.889 1.00 0.00 O ATOM 763 CB ILE A 53 -17.095 5.573 -4.732 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.427 5.037 -5.266 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.931 4.893 -5.443 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.689 5.398 -6.712 1.00 0.00 C ATOM 0 H ILE A 53 -18.313 6.924 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 53 -17.039 4.283 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.051 6.644 -4.929 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.440 3.952 -5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -19.238 5.425 -4.650 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.017 5.054 -6.518 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.991 5.314 -5.087 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.952 3.823 -5.234 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.649 4.985 -7.022 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.709 6.483 -6.818 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.898 4.986 -7.339 1.00 0.00 H new ATOM 778 N THR A 54 -14.882 5.127 -2.081 1.00 0.00 N ATOM 779 CA THR A 54 -13.634 5.597 -1.576 1.00 0.00 C ATOM 780 C THR A 54 -12.471 4.892 -2.269 1.00 0.00 C ATOM 781 O THR A 54 -12.066 3.783 -1.898 1.00 0.00 O ATOM 782 CB THR A 54 -13.563 5.404 -0.050 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.697 6.044 0.559 1.00 0.00 O ATOM 784 CG2 THR A 54 -12.285 5.998 0.527 1.00 0.00 C ATOM 0 H THR A 54 -15.072 4.140 -1.909 1.00 0.00 H new ATOM 0 HA THR A 54 -13.556 6.663 -1.789 1.00 0.00 H new ATOM 0 HB THR A 54 -13.568 4.334 0.160 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.658 5.923 1.531 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.267 5.844 1.606 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.421 5.509 0.077 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.251 7.066 0.312 1.00 0.00 H new ATOM 792 N VAL A 55 -11.963 5.546 -3.292 1.00 0.00 N ATOM 793 CA VAL A 55 -10.826 5.063 -4.058 1.00 0.00 C ATOM 794 C VAL A 55 -9.874 6.225 -4.360 1.00 0.00 C ATOM 795 O VAL A 55 -10.317 7.361 -4.524 1.00 0.00 O ATOM 796 CB VAL A 55 -11.268 4.411 -5.406 1.00 0.00 C ATOM 797 CG1 VAL A 55 -12.146 3.193 -5.166 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.990 5.423 -6.292 1.00 0.00 C ATOM 0 H VAL A 55 -12.330 6.439 -3.622 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.325 4.304 -3.457 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.367 4.083 -5.924 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -12.438 2.761 -6.123 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.592 2.454 -4.588 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -13.038 3.491 -4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.287 4.943 -7.225 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.876 5.792 -5.775 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -11.323 6.257 -6.510 1.00 0.00 H new