USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=12 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 -140:sc= -0.45! USER MOD Single : A 6 TYR OH : rot 171:sc= -0.732! USER MOD Single : A 11 SER OG : rot 180:sc=-0.00326 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HE2:sc= -0.809 K(o=-0.81,f=-2.4!) 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+ -111:sc= -1.6! (180deg=-2.91!) USER MOD Single : A 38 CYS SG : rot -14:sc= 1.04 USER MOD Single : A 42 SER OG : rot 66:sc= 1.3 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -0.0566 (180deg=-0.363) USER MOD Single : A 49 HIS : no HD1:sc= -3.02 K(o=-3,f=-5.1!) USER MOD Single : A 54 THR OG1 : rot -6:sc= 0.271 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -4.871 -5.457 -6.013 1.00 0.00 N ATOM 48 CA ALA A 4 -5.740 -4.356 -5.632 1.00 0.00 C ATOM 49 C ALA A 4 -6.910 -4.872 -4.824 1.00 0.00 C ATOM 50 O ALA A 4 -7.857 -5.453 -5.372 1.00 0.00 O ATOM 51 CB ALA A 4 -6.232 -3.589 -6.857 1.00 0.00 C ATOM 0 HA ALA A 4 -5.163 -3.665 -5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.880 -2.772 -6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.378 -3.185 -7.400 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.790 -4.262 -7.508 1.00 0.00 H new ATOM 57 N TYR A 5 -6.824 -4.687 -3.531 1.00 0.00 N ATOM 58 CA TYR A 5 -7.835 -5.141 -2.608 1.00 0.00 C ATOM 59 C TYR A 5 -8.727 -3.997 -2.134 1.00 0.00 C ATOM 60 O TYR A 5 -8.257 -2.893 -1.873 1.00 0.00 O ATOM 61 CB TYR A 5 -7.167 -5.843 -1.410 1.00 0.00 C ATOM 62 CG TYR A 5 -8.029 -5.917 -0.171 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.128 -6.756 -0.108 1.00 0.00 C ATOM 64 CD2 TYR A 5 -7.741 -5.135 0.934 1.00 0.00 C ATOM 65 CE1 TYR A 5 -9.917 -6.813 1.025 1.00 0.00 C ATOM 66 CE2 TYR A 5 -8.516 -5.186 2.066 1.00 0.00 C ATOM 67 CZ TYR A 5 -9.602 -6.022 2.111 1.00 0.00 C ATOM 68 OH TYR A 5 -10.378 -6.066 3.245 1.00 0.00 O ATOM 0 H TYR A 5 -6.041 -4.211 -3.084 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.476 -5.851 -3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.889 -6.855 -1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.244 -5.318 -1.165 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.373 -7.376 -0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.889 -4.471 0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.773 -7.471 1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.271 -4.570 2.918 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.487 -5.160 3.602 1.00 0.00 H new ATOM 78 N TYR A 6 -10.014 -4.254 -2.069 1.00 0.00 N ATOM 79 CA TYR A 6 -10.942 -3.293 -1.540 1.00 0.00 C ATOM 80 C TYR A 6 -12.090 -4.017 -0.855 1.00 0.00 C ATOM 81 O TYR A 6 -12.716 -4.902 -1.442 1.00 0.00 O ATOM 82 CB TYR A 6 -11.454 -2.332 -2.636 1.00 0.00 C ATOM 83 CG TYR A 6 -12.388 -2.941 -3.655 1.00 0.00 C ATOM 84 CD1 TYR A 6 -13.763 -2.800 -3.520 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.905 -3.639 -4.752 1.00 0.00 C ATOM 86 CE1 TYR A 6 -14.626 -3.337 -4.443 1.00 0.00 C ATOM 87 CE2 TYR A 6 -12.768 -4.182 -5.682 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.129 -4.026 -5.519 1.00 0.00 C ATOM 89 OH TYR A 6 -14.992 -4.554 -6.439 1.00 0.00 O ATOM 0 H TYR A 6 -10.439 -5.128 -2.379 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.424 -2.679 -0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.965 -1.499 -2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.594 -1.917 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.160 -2.259 -2.674 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -10.839 -3.759 -4.880 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -15.692 -3.217 -4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.381 -4.725 -6.531 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.486 -4.887 -7.209 1.00 0.00 H new ATOM 99 N ASP A 7 -12.327 -3.684 0.391 1.00 0.00 N ATOM 100 CA ASP A 7 -13.412 -4.288 1.130 1.00 0.00 C ATOM 101 C ASP A 7 -14.641 -3.414 1.086 1.00 0.00 C ATOM 102 O ASP A 7 -14.551 -2.187 1.018 1.00 0.00 O ATOM 103 CB ASP A 7 -13.015 -4.614 2.584 1.00 0.00 C ATOM 104 CG ASP A 7 -12.382 -3.458 3.323 1.00 0.00 C ATOM 105 OD1 ASP A 7 -11.152 -3.469 3.457 1.00 0.00 O ATOM 106 OD2 ASP A 7 -13.105 -2.555 3.797 1.00 0.00 O ATOM 0 H ASP A 7 -11.784 -2.998 0.915 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.646 -5.236 0.645 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.902 -4.937 3.128 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.320 -5.454 2.580 1.00 0.00 H new ATOM 111 N ILE A 8 -15.784 -4.044 1.096 1.00 0.00 N ATOM 112 CA ILE A 8 -17.030 -3.333 1.064 1.00 0.00 C ATOM 113 C ILE A 8 -17.662 -3.309 2.434 1.00 0.00 C ATOM 114 O ILE A 8 -17.531 -4.261 3.212 1.00 0.00 O ATOM 115 CB ILE A 8 -18.014 -3.935 0.036 1.00 0.00 C ATOM 116 CG1 ILE A 8 -18.316 -5.406 0.362 1.00 0.00 C ATOM 117 CG2 ILE A 8 -17.443 -3.798 -1.367 1.00 0.00 C ATOM 118 CD1 ILE A 8 -19.371 -6.023 -0.539 1.00 0.00 C ATOM 0 H ILE A 8 -15.877 -5.059 1.126 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.810 -2.312 0.753 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.954 -3.385 0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.396 -5.984 0.279 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.647 -5.480 1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -18.141 -4.224 -2.087 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.286 -2.744 -1.594 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.492 -4.328 -1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -19.533 -7.062 -0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -20.304 -5.469 -0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -19.034 -5.982 -1.575 1.00 0.00 H new ATOM 130 N VAL A 9 -18.331 -2.230 2.733 1.00 0.00 N ATOM 131 CA VAL A 9 -18.977 -2.064 4.017 1.00 0.00 C ATOM 132 C VAL A 9 -20.480 -2.084 3.815 1.00 0.00 C ATOM 133 O VAL A 9 -20.999 -1.386 2.949 1.00 0.00 O ATOM 134 CB VAL A 9 -18.563 -0.720 4.683 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.350 -0.475 5.969 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.067 -0.688 4.950 1.00 0.00 C ATOM 0 H VAL A 9 -18.447 -1.439 2.099 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.669 -2.878 4.673 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.802 0.085 3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.039 0.471 6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.415 -0.436 5.742 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.158 -1.285 6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.801 0.261 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.799 -1.507 5.617 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.527 -0.794 4.009 1.00 0.00 H new ATOM 146 N GLY A 10 -21.179 -2.863 4.615 1.00 0.00 N ATOM 147 CA GLY A 10 -22.601 -2.983 4.432 1.00 0.00 C ATOM 148 C GLY A 10 -23.374 -2.338 5.543 1.00 0.00 C ATOM 149 O GLY A 10 -23.308 -2.763 6.695 1.00 0.00 O ATOM 0 H GLY A 10 -20.790 -3.411 5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.883 -2.526 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.869 -4.038 4.370 1.00 0.00 H new ATOM 153 N SER A 11 -24.091 -1.298 5.195 1.00 0.00 N ATOM 154 CA SER A 11 -24.894 -0.553 6.136 1.00 0.00 C ATOM 155 C SER A 11 -26.099 0.052 5.415 1.00 0.00 C ATOM 156 O SER A 11 -25.946 0.738 4.404 1.00 0.00 O ATOM 157 CB SER A 11 -24.053 0.546 6.780 1.00 0.00 C ATOM 158 OG SER A 11 -22.965 -0.001 7.513 1.00 0.00 O ATOM 0 H SER A 11 -24.135 -0.940 4.241 1.00 0.00 H new ATOM 0 HA SER A 11 -25.250 -1.223 6.919 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.674 1.217 6.009 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.678 1.144 7.444 1.00 0.00 H new ATOM 0 HG SER A 11 -22.442 0.725 7.913 1.00 0.00 H new ATOM 164 N ASP A 12 -27.289 -0.204 5.935 1.00 0.00 N ATOM 165 CA ASP A 12 -28.529 0.258 5.312 1.00 0.00 C ATOM 166 C ASP A 12 -28.715 1.780 5.362 1.00 0.00 C ATOM 167 O ASP A 12 -29.656 2.298 4.780 1.00 0.00 O ATOM 168 CB ASP A 12 -29.756 -0.444 5.919 1.00 0.00 C ATOM 169 CG ASP A 12 -30.042 -0.037 7.350 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.976 0.765 7.567 1.00 0.00 O ATOM 171 OD2 ASP A 12 -29.355 -0.538 8.265 1.00 0.00 O ATOM 0 H ASP A 12 -27.427 -0.734 6.795 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.441 -0.013 4.260 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.630 -0.224 5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.603 -1.523 5.881 1.00 0.00 H new ATOM 176 N ASN A 13 -27.859 2.499 6.060 1.00 0.00 N ATOM 177 CA ASN A 13 -27.978 3.961 6.040 1.00 0.00 C ATOM 178 C ASN A 13 -26.800 4.602 5.323 1.00 0.00 C ATOM 179 O ASN A 13 -26.955 5.612 4.637 1.00 0.00 O ATOM 180 CB ASN A 13 -28.059 4.519 7.448 1.00 0.00 C ATOM 181 CG ASN A 13 -29.314 4.104 8.192 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.375 4.715 8.040 1.00 0.00 O ATOM 183 ND2 ASN A 13 -29.203 3.086 9.016 1.00 0.00 N ATOM 0 H ASN A 13 -27.100 2.125 6.629 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.896 4.198 5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.186 4.189 8.012 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.016 5.607 7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -30.011 2.777 9.556 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -28.309 2.605 9.115 1.00 0.00 H new ATOM 190 N ARG A 14 -25.640 3.987 5.439 1.00 0.00 N ATOM 191 CA ARG A 14 -24.428 4.498 4.813 1.00 0.00 C ATOM 192 C ARG A 14 -23.633 3.341 4.256 1.00 0.00 C ATOM 193 O ARG A 14 -22.954 2.641 4.998 1.00 0.00 O ATOM 194 CB ARG A 14 -23.558 5.264 5.836 1.00 0.00 C ATOM 195 CG ARG A 14 -24.248 6.440 6.528 1.00 0.00 C ATOM 196 CD ARG A 14 -24.590 7.569 5.563 1.00 0.00 C ATOM 197 NE ARG A 14 -23.405 8.114 4.889 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.575 9.021 5.415 1.00 0.00 C ATOM 199 NH1 ARG A 14 -22.754 9.462 6.655 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.579 9.498 4.684 1.00 0.00 N ATOM 0 H ARG A 14 -25.507 3.124 5.966 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.712 5.184 4.015 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -23.220 4.562 6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -22.668 5.634 5.327 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -25.161 6.089 7.009 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.600 6.824 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -25.292 7.202 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -25.093 8.368 6.108 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.199 7.775 3.949 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.530 9.109 7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.115 10.154 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -21.449 9.173 3.726 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.942 10.190 5.079 1.00 0.00 H new ATOM 214 N TRP A 15 -23.700 3.138 2.975 1.00 0.00 N ATOM 215 CA TRP A 15 -23.014 2.027 2.370 1.00 0.00 C ATOM 216 C TRP A 15 -21.710 2.528 1.752 1.00 0.00 C ATOM 217 O TRP A 15 -21.709 3.495 0.998 1.00 0.00 O ATOM 218 CB TRP A 15 -23.925 1.390 1.323 1.00 0.00 C ATOM 219 CG TRP A 15 -23.613 -0.048 1.045 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.517 -0.540 0.412 1.00 0.00 C ATOM 221 CD2 TRP A 15 -24.422 -1.176 1.391 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.583 -1.911 0.353 1.00 0.00 N ATOM 223 CE2 TRP A 15 -23.747 -2.325 0.944 1.00 0.00 C ATOM 224 CE3 TRP A 15 -25.650 -1.325 2.038 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -24.260 -3.608 1.127 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -26.157 -2.593 2.214 1.00 0.00 C ATOM 227 CH2 TRP A 15 -25.465 -3.721 1.763 1.00 0.00 C ATOM 0 H TRP A 15 -24.222 3.725 2.325 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.770 1.269 3.114 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.959 1.470 1.658 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.846 1.955 0.394 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -21.711 0.059 0.013 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.880 -2.521 -0.063 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -26.192 -0.462 2.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -23.726 -4.480 0.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -27.108 -2.719 2.710 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -25.891 -4.701 1.920 1.00 0.00 H new ATOM 238 N GLY A 16 -20.604 1.878 2.077 1.00 0.00 N ATOM 239 CA GLY A 16 -19.319 2.372 1.622 1.00 0.00 C ATOM 240 C GLY A 16 -18.439 1.332 0.959 1.00 0.00 C ATOM 241 O GLY A 16 -18.425 0.164 1.355 1.00 0.00 O ATOM 0 H GLY A 16 -20.570 1.028 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.487 3.188 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.784 2.791 2.474 1.00 0.00 H new ATOM 245 N ILE A 17 -17.720 1.765 -0.063 1.00 0.00 N ATOM 246 CA ILE A 17 -16.752 0.934 -0.754 1.00 0.00 C ATOM 247 C ILE A 17 -15.359 1.439 -0.380 1.00 0.00 C ATOM 248 O ILE A 17 -14.992 2.560 -0.742 1.00 0.00 O ATOM 249 CB ILE A 17 -16.922 1.048 -2.295 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.390 0.801 -2.706 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.992 0.072 -3.013 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.934 -0.567 -2.325 1.00 0.00 C ATOM 0 H ILE A 17 -17.793 2.711 -0.438 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.896 -0.107 -0.466 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.652 2.062 -2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -19.015 1.567 -2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.477 0.924 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.126 0.167 -4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.958 0.298 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -16.228 -0.947 -2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.970 -0.651 -2.653 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.337 -1.342 -2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.885 -0.690 -1.243 1.00 0.00 H new ATOM 264 N ARG A 18 -14.587 0.633 0.335 1.00 0.00 N ATOM 265 CA ARG A 18 -13.290 1.087 0.826 1.00 0.00 C ATOM 266 C ARG A 18 -12.139 0.340 0.156 1.00 0.00 C ATOM 267 O ARG A 18 -11.952 -0.852 0.379 1.00 0.00 O ATOM 268 CB ARG A 18 -13.207 0.871 2.336 1.00 0.00 C ATOM 269 CG ARG A 18 -12.041 1.583 2.997 1.00 0.00 C ATOM 270 CD ARG A 18 -11.890 1.159 4.444 1.00 0.00 C ATOM 271 NE ARG A 18 -11.417 -0.221 4.540 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.190 -0.570 4.938 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.328 0.347 5.368 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.824 -1.828 4.895 1.00 0.00 N ATOM 0 H ARG A 18 -14.829 -0.325 0.586 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.199 2.146 0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.135 1.213 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.128 -0.198 2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.122 1.364 2.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.193 2.661 2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.189 1.823 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.847 1.255 4.957 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.066 -0.966 4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.601 1.329 5.397 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.394 0.068 5.669 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.475 -2.537 4.558 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.888 -2.097 5.198 1.00 0.00 H new ATOM 288 N HIS A 19 -11.369 1.035 -0.662 1.00 0.00 N ATOM 289 CA HIS A 19 -10.199 0.426 -1.272 1.00 0.00 C ATOM 290 C HIS A 19 -9.019 0.504 -0.341 1.00 0.00 C ATOM 291 O HIS A 19 -8.355 1.539 -0.251 1.00 0.00 O ATOM 292 CB HIS A 19 -9.855 1.065 -2.622 1.00 0.00 C ATOM 293 CG HIS A 19 -8.734 0.370 -3.349 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.402 0.567 -3.047 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.758 -0.533 -4.361 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.657 -0.181 -3.838 1.00 0.00 C ATOM 297 NE2 HIS A 19 -7.456 -0.859 -4.644 1.00 0.00 N ATOM 0 H HIS A 19 -11.529 2.009 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.439 -0.621 -1.458 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.744 1.062 -3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.582 2.108 -2.462 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -7.048 1.194 -2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -9.638 -0.922 -4.852 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.578 -0.231 -3.829 1.00 0.00 H new ATOM 305 N ASP A 20 -8.754 -0.581 0.351 1.00 0.00 N ATOM 306 CA ASP A 20 -7.632 -0.622 1.250 1.00 0.00 C ATOM 307 C ASP A 20 -6.386 -0.880 0.443 1.00 0.00 C ATOM 308 O ASP A 20 -6.271 -1.895 -0.236 1.00 0.00 O ATOM 309 CB ASP A 20 -7.811 -1.693 2.329 1.00 0.00 C ATOM 310 CG ASP A 20 -6.834 -1.530 3.492 1.00 0.00 C ATOM 311 OD1 ASP A 20 -5.824 -0.804 3.340 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.089 -2.110 4.580 1.00 0.00 O ATOM 0 H ASP A 20 -9.300 -1.442 0.306 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.552 0.334 1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.832 -1.652 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.676 -2.678 1.883 1.00 0.00 H new ATOM 388 N TYR A 27 -8.132 -11.142 -0.942 1.00 0.00 N ATOM 389 CA TYR A 27 -9.145 -11.930 -1.599 1.00 0.00 C ATOM 390 C TYR A 27 -8.572 -13.098 -2.362 1.00 0.00 C ATOM 391 O TYR A 27 -7.524 -12.986 -3.006 1.00 0.00 O ATOM 392 CB TYR A 27 -9.935 -11.058 -2.555 1.00 0.00 C ATOM 393 CG TYR A 27 -11.254 -10.581 -2.023 1.00 0.00 C ATOM 394 CD1 TYR A 27 -11.348 -9.454 -1.232 1.00 0.00 C ATOM 395 CD2 TYR A 27 -12.414 -11.265 -2.332 1.00 0.00 C ATOM 396 CE1 TYR A 27 -12.563 -9.019 -0.758 1.00 0.00 C ATOM 397 CE2 TYR A 27 -13.632 -10.844 -1.869 1.00 0.00 C ATOM 398 CZ TYR A 27 -13.709 -9.716 -1.080 1.00 0.00 C ATOM 399 OH TYR A 27 -14.933 -9.288 -0.608 1.00 0.00 O ATOM 0 HA TYR A 27 -9.790 -12.329 -0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.330 -10.191 -2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.110 -11.616 -3.475 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.452 -8.905 -0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.359 -12.149 -2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.620 -8.137 -0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.528 -11.393 -2.121 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.636 -9.891 -0.929 1.00 0.00 H new ATOM 409 N SER A 28 -9.273 -14.218 -2.285 1.00 0.00 N ATOM 410 CA SER A 28 -8.919 -15.398 -3.033 1.00 0.00 C ATOM 411 C SER A 28 -9.193 -15.157 -4.517 1.00 0.00 C ATOM 412 O SER A 28 -8.576 -15.772 -5.387 1.00 0.00 O ATOM 413 CB SER A 28 -9.723 -16.598 -2.532 1.00 0.00 C ATOM 414 OG SER A 28 -9.615 -16.728 -1.121 1.00 0.00 O ATOM 0 H SER A 28 -10.102 -14.327 -1.701 1.00 0.00 H new ATOM 0 HA SER A 28 -7.859 -15.612 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.770 -16.481 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.364 -17.508 -3.013 1.00 0.00 H new ATOM 0 HG SER A 28 -10.139 -17.501 -0.823 1.00 0.00 H new ATOM 420 N SER A 29 -10.129 -14.252 -4.790 1.00 0.00 N ATOM 421 CA SER A 29 -10.486 -13.914 -6.144 1.00 0.00 C ATOM 422 C SER A 29 -10.992 -12.473 -6.231 1.00 0.00 C ATOM 423 O SER A 29 -11.667 -11.979 -5.323 1.00 0.00 O ATOM 424 CB SER A 29 -11.562 -14.878 -6.645 1.00 0.00 C ATOM 425 OG SER A 29 -12.655 -14.924 -5.744 1.00 0.00 O ATOM 0 H SER A 29 -10.651 -13.742 -4.078 1.00 0.00 H new ATOM 0 HA SER A 29 -9.598 -14.001 -6.771 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.909 -14.563 -7.629 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.138 -15.875 -6.761 1.00 0.00 H new ATOM 0 HG SER A 29 -13.333 -15.545 -6.084 1.00 0.00 H new ATOM 431 N LYS A 30 -10.649 -11.804 -7.314 1.00 0.00 N ATOM 432 CA LYS A 30 -11.122 -10.451 -7.566 1.00 0.00 C ATOM 433 C LYS A 30 -12.584 -10.438 -7.907 1.00 0.00 C ATOM 434 O LYS A 30 -13.296 -9.508 -7.558 1.00 0.00 O ATOM 435 CB LYS A 30 -10.319 -9.794 -8.660 1.00 0.00 C ATOM 436 CG LYS A 30 -9.243 -8.887 -8.128 1.00 0.00 C ATOM 437 CD LYS A 30 -8.354 -8.396 -9.260 1.00 0.00 C ATOM 438 CE LYS A 30 -7.179 -7.581 -8.759 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.601 -6.288 -8.176 1.00 0.00 N ATOM 0 H LYS A 30 -10.039 -12.177 -8.041 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.985 -9.879 -6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.864 -10.564 -9.283 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.988 -9.220 -9.301 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.695 -8.037 -7.618 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.642 -9.419 -7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.985 -9.251 -9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.946 -7.791 -9.947 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.635 -8.155 -8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.489 -7.398 -9.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.288 -5.511 -8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.637 -6.267 -8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.174 -6.176 -7.234 1.00 0.00 H new ATOM 453 N GLU A 31 -13.038 -11.481 -8.583 1.00 0.00 N ATOM 454 CA GLU A 31 -14.415 -11.559 -8.994 1.00 0.00 C ATOM 455 C GLU A 31 -15.318 -11.592 -7.781 1.00 0.00 C ATOM 456 O GLU A 31 -16.393 -11.071 -7.822 1.00 0.00 O ATOM 457 CB GLU A 31 -14.663 -12.780 -9.866 1.00 0.00 C ATOM 458 CG GLU A 31 -14.607 -14.080 -9.106 1.00 0.00 C ATOM 459 CD GLU A 31 -14.729 -15.284 -9.995 1.00 0.00 C ATOM 460 OE1 GLU A 31 -13.950 -15.393 -10.965 1.00 0.00 O ATOM 461 OE2 GLU A 31 -15.593 -16.143 -9.718 1.00 0.00 O ATOM 0 H GLU A 31 -12.467 -12.281 -8.855 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.641 -10.672 -9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.640 -12.686 -10.340 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.922 -12.803 -10.665 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.667 -14.134 -8.557 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.408 -14.098 -8.367 1.00 0.00 H new ATOM 468 N ALA A 32 -14.864 -12.210 -6.693 1.00 0.00 N ATOM 469 CA ALA A 32 -15.657 -12.238 -5.476 1.00 0.00 C ATOM 470 C ALA A 32 -15.837 -10.839 -4.947 1.00 0.00 C ATOM 471 O ALA A 32 -16.920 -10.463 -4.516 1.00 0.00 O ATOM 472 CB ALA A 32 -15.003 -13.097 -4.424 1.00 0.00 C ATOM 0 H ALA A 32 -13.966 -12.689 -6.633 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.631 -12.666 -5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.617 -13.100 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.901 -14.116 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.017 -12.697 -4.189 1.00 0.00 H new ATOM 478 N ALA A 33 -14.770 -10.059 -5.013 1.00 0.00 N ATOM 479 CA ALA A 33 -14.812 -8.697 -4.545 1.00 0.00 C ATOM 480 C ALA A 33 -15.656 -7.849 -5.469 1.00 0.00 C ATOM 481 O ALA A 33 -16.600 -7.213 -5.034 1.00 0.00 O ATOM 482 CB ALA A 33 -13.403 -8.130 -4.441 1.00 0.00 C ATOM 0 H ALA A 33 -13.868 -10.352 -5.387 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.265 -8.683 -3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.450 -7.100 -4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.821 -8.729 -3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.928 -8.154 -5.422 1.00 0.00 H new ATOM 488 N PHE A 34 -15.337 -7.884 -6.757 1.00 0.00 N ATOM 489 CA PHE A 34 -16.053 -7.088 -7.732 1.00 0.00 C ATOM 490 C PHE A 34 -17.517 -7.478 -7.856 1.00 0.00 C ATOM 491 O PHE A 34 -18.394 -6.610 -7.891 1.00 0.00 O ATOM 492 CB PHE A 34 -15.364 -7.109 -9.092 1.00 0.00 C ATOM 493 CG PHE A 34 -14.119 -6.286 -9.116 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.882 -6.864 -8.909 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.190 -4.918 -9.323 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.739 -6.108 -8.907 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.041 -4.148 -9.324 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.810 -4.752 -9.115 1.00 0.00 C ATOM 0 H PHE A 34 -14.587 -8.456 -7.145 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.032 -6.065 -7.357 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.120 -8.138 -9.356 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.054 -6.740 -9.851 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.814 -7.929 -8.746 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.149 -4.449 -9.485 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.781 -6.579 -8.742 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.102 -3.082 -9.487 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.909 -4.157 -9.116 1.00 0.00 H new ATOM 508 N GLU A 35 -17.786 -8.779 -7.923 1.00 0.00 N ATOM 509 CA GLU A 35 -19.145 -9.260 -8.054 1.00 0.00 C ATOM 510 C GLU A 35 -19.985 -8.846 -6.862 1.00 0.00 C ATOM 511 O GLU A 35 -21.075 -8.296 -7.021 1.00 0.00 O ATOM 512 CB GLU A 35 -19.201 -10.778 -8.232 1.00 0.00 C ATOM 513 CG GLU A 35 -20.619 -11.295 -8.447 1.00 0.00 C ATOM 514 CD GLU A 35 -20.678 -12.783 -8.694 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.689 -13.555 -7.715 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.726 -13.190 -9.878 1.00 0.00 O ATOM 0 H GLU A 35 -17.078 -9.512 -7.888 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.557 -8.802 -8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.582 -11.063 -9.083 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.773 -11.259 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.223 -11.054 -7.572 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.064 -10.774 -9.295 1.00 0.00 H new ATOM 523 N ALA A 36 -19.471 -9.095 -5.667 1.00 0.00 N ATOM 524 CA ALA A 36 -20.193 -8.747 -4.458 1.00 0.00 C ATOM 525 C ALA A 36 -20.335 -7.245 -4.318 1.00 0.00 C ATOM 526 O ALA A 36 -21.391 -6.747 -3.943 1.00 0.00 O ATOM 527 CB ALA A 36 -19.514 -9.312 -3.236 1.00 0.00 C ATOM 0 H ALA A 36 -18.563 -9.534 -5.511 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.188 -9.186 -4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.078 -9.035 -2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.470 -10.398 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.503 -8.912 -3.164 1.00 0.00 H new ATOM 533 N ALA A 37 -19.265 -6.529 -4.624 1.00 0.00 N ATOM 534 CA ALA A 37 -19.254 -5.086 -4.518 1.00 0.00 C ATOM 535 C ALA A 37 -20.283 -4.440 -5.427 1.00 0.00 C ATOM 536 O ALA A 37 -21.033 -3.568 -4.990 1.00 0.00 O ATOM 537 CB ALA A 37 -17.871 -4.539 -4.796 1.00 0.00 C ATOM 0 H ALA A 37 -18.387 -6.932 -4.950 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.527 -4.835 -3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.886 -3.452 -4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.165 -4.950 -4.074 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.564 -4.820 -5.804 1.00 0.00 H new ATOM 543 N CYS A 38 -20.337 -4.870 -6.691 1.00 0.00 N ATOM 544 CA CYS A 38 -21.301 -4.298 -7.612 1.00 0.00 C ATOM 545 C CYS A 38 -22.724 -4.640 -7.165 1.00 0.00 C ATOM 546 O CYS A 38 -23.638 -3.820 -7.271 1.00 0.00 O ATOM 547 CB CYS A 38 -21.060 -4.748 -9.061 1.00 0.00 C ATOM 548 SG CYS A 38 -21.263 -6.521 -9.373 1.00 0.00 S ATOM 0 H CYS A 38 -19.737 -5.595 -7.085 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.172 -3.216 -7.593 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.744 -4.202 -9.711 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.049 -4.460 -9.349 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.304 -7.159 -8.241 1.00 0.00 H new ATOM 554 N ALA A 39 -22.897 -5.863 -6.644 1.00 0.00 N ATOM 555 CA ALA A 39 -24.189 -6.309 -6.146 1.00 0.00 C ATOM 556 C ALA A 39 -24.621 -5.464 -4.956 1.00 0.00 C ATOM 557 O ALA A 39 -25.766 -5.004 -4.878 1.00 0.00 O ATOM 558 CB ALA A 39 -24.126 -7.778 -5.756 1.00 0.00 C ATOM 0 H ALA A 39 -22.153 -6.555 -6.560 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.926 -6.190 -6.940 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.100 -8.098 -5.385 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.856 -8.374 -6.627 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.377 -7.916 -4.976 1.00 0.00 H new ATOM 564 N ALA A 40 -23.688 -5.250 -4.045 1.00 0.00 N ATOM 565 CA ALA A 40 -23.931 -4.446 -2.854 1.00 0.00 C ATOM 566 C ALA A 40 -24.255 -3.007 -3.220 1.00 0.00 C ATOM 567 O ALA A 40 -25.176 -2.410 -2.659 1.00 0.00 O ATOM 568 CB ALA A 40 -22.722 -4.496 -1.936 1.00 0.00 C ATOM 0 H ALA A 40 -22.742 -5.626 -4.107 1.00 0.00 H new ATOM 0 HA ALA A 40 -24.793 -4.862 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -22.913 -3.892 -1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -22.533 -5.528 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -21.850 -4.104 -2.460 1.00 0.00 H new ATOM 574 N ALA A 41 -23.513 -2.461 -4.171 1.00 0.00 N ATOM 575 CA ALA A 41 -23.731 -1.095 -4.620 1.00 0.00 C ATOM 576 C ALA A 41 -25.084 -0.957 -5.281 1.00 0.00 C ATOM 577 O ALA A 41 -25.771 0.050 -5.098 1.00 0.00 O ATOM 578 CB ALA A 41 -22.623 -0.652 -5.564 1.00 0.00 C ATOM 0 H ALA A 41 -22.752 -2.945 -4.648 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.712 -0.445 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.808 0.373 -5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.664 -0.703 -5.049 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.602 -1.308 -6.434 1.00 0.00 H new ATOM 584 N SER A 42 -25.475 -1.975 -6.044 1.00 0.00 N ATOM 585 CA SER A 42 -26.770 -1.964 -6.682 1.00 0.00 C ATOM 586 C SER A 42 -27.869 -1.911 -5.623 1.00 0.00 C ATOM 587 O SER A 42 -28.766 -1.091 -5.694 1.00 0.00 O ATOM 588 CB SER A 42 -26.952 -3.199 -7.563 1.00 0.00 C ATOM 589 OG SER A 42 -25.954 -3.258 -8.569 1.00 0.00 O ATOM 0 H SER A 42 -24.913 -2.806 -6.229 1.00 0.00 H new ATOM 0 HA SER A 42 -26.836 -1.079 -7.315 1.00 0.00 H new ATOM 0 HB2 SER A 42 -26.907 -4.098 -6.948 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.939 -3.178 -8.026 1.00 0.00 H new ATOM 0 HG SER A 42 -25.077 -3.394 -8.153 1.00 0.00 H new ATOM 595 N ASN A 43 -27.746 -2.762 -4.603 1.00 0.00 N ATOM 596 CA ASN A 43 -28.717 -2.798 -3.505 1.00 0.00 C ATOM 597 C ASN A 43 -28.746 -1.476 -2.770 1.00 0.00 C ATOM 598 O ASN A 43 -29.818 -0.966 -2.430 1.00 0.00 O ATOM 599 CB ASN A 43 -28.383 -3.941 -2.529 1.00 0.00 C ATOM 600 CG ASN A 43 -29.224 -3.914 -1.247 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.346 -4.410 -1.218 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.663 -3.355 -0.164 1.00 0.00 N ATOM 0 H ASN A 43 -26.985 -3.435 -4.513 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.704 -2.977 -3.931 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.534 -4.895 -3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.327 -3.885 -2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.172 -3.333 0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.728 -2.952 -0.225 1.00 0.00 H new ATOM 609 N ALA A 44 -27.569 -0.918 -2.543 1.00 0.00 N ATOM 610 CA ALA A 44 -27.450 0.338 -1.847 1.00 0.00 C ATOM 611 C ALA A 44 -28.176 1.457 -2.589 1.00 0.00 C ATOM 612 O ALA A 44 -29.016 2.147 -2.014 1.00 0.00 O ATOM 613 CB ALA A 44 -25.986 0.693 -1.660 1.00 0.00 C ATOM 0 H ALA A 44 -26.680 -1.324 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.919 0.228 -0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.907 1.644 -1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.494 -0.086 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.505 0.777 -2.634 1.00 0.00 H new ATOM 619 N ILE A 45 -27.892 1.596 -3.879 1.00 0.00 N ATOM 620 CA ILE A 45 -28.494 2.661 -4.672 1.00 0.00 C ATOM 621 C ILE A 45 -29.994 2.430 -4.865 1.00 0.00 C ATOM 622 O ILE A 45 -30.766 3.386 -4.950 1.00 0.00 O ATOM 623 CB ILE A 45 -27.787 2.854 -6.054 1.00 0.00 C ATOM 624 CG1 ILE A 45 -28.254 4.152 -6.728 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.027 1.667 -6.977 1.00 0.00 C ATOM 626 CD1 ILE A 45 -27.872 5.413 -5.972 1.00 0.00 C ATOM 0 H ILE A 45 -27.254 0.990 -4.395 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.354 3.582 -4.106 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.716 2.921 -5.864 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -27.832 4.200 -7.732 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -29.338 4.122 -6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.521 1.837 -7.927 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.635 0.761 -6.514 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -29.097 1.552 -7.151 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -28.238 6.286 -6.512 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -28.317 5.390 -4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.787 5.469 -5.883 1.00 0.00 H new ATOM 638 N LYS A 46 -30.407 1.162 -4.919 1.00 0.00 N ATOM 639 CA LYS A 46 -31.823 0.839 -5.102 1.00 0.00 C ATOM 640 C LYS A 46 -32.671 1.355 -3.944 1.00 0.00 C ATOM 641 O LYS A 46 -33.749 1.909 -4.156 1.00 0.00 O ATOM 642 CB LYS A 46 -32.046 -0.668 -5.267 1.00 0.00 C ATOM 643 CG LYS A 46 -31.505 -1.235 -6.567 1.00 0.00 C ATOM 644 CD LYS A 46 -31.716 -2.739 -6.644 1.00 0.00 C ATOM 645 CE LYS A 46 -33.147 -3.084 -7.014 1.00 0.00 C ATOM 646 NZ LYS A 46 -33.459 -2.682 -8.408 1.00 0.00 N ATOM 0 H LYS A 46 -29.791 0.353 -4.840 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.137 1.340 -6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.575 -1.188 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -33.115 -0.875 -5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -31.999 -0.753 -7.410 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -30.442 -1.010 -6.650 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -31.036 -3.165 -7.382 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -31.469 -3.191 -5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.305 -4.156 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -33.832 -2.585 -6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -34.278 -3.224 -8.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -33.680 -1.666 -8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -32.638 -2.874 -9.017 1.00 0.00 H new ATOM 660 N PHE A 47 -32.180 1.185 -2.723 1.00 0.00 N ATOM 661 CA PHE A 47 -32.935 1.599 -1.546 1.00 0.00 C ATOM 662 C PHE A 47 -32.637 3.058 -1.184 1.00 0.00 C ATOM 663 O PHE A 47 -33.218 3.610 -0.253 1.00 0.00 O ATOM 664 CB PHE A 47 -32.635 0.673 -0.358 1.00 0.00 C ATOM 665 CG PHE A 47 -33.742 0.630 0.676 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.788 -0.269 0.546 1.00 0.00 C ATOM 667 CD2 PHE A 47 -33.736 1.486 1.768 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.806 -0.313 1.482 1.00 0.00 C ATOM 669 CE2 PHE A 47 -34.750 1.446 2.707 1.00 0.00 C ATOM 670 CZ PHE A 47 -35.784 0.546 2.563 1.00 0.00 C ATOM 0 H PHE A 47 -31.271 0.768 -2.522 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.996 1.523 -1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.459 -0.336 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.713 1.001 0.123 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.809 -0.944 -0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.928 2.193 1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.616 -1.018 1.367 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -34.732 2.119 3.552 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.577 0.513 3.296 1.00 0.00 H new ATOM 680 N GLY A 48 -31.734 3.678 -1.922 1.00 0.00 N ATOM 681 CA GLY A 48 -31.395 5.061 -1.650 1.00 0.00 C ATOM 682 C GLY A 48 -30.371 5.199 -0.553 1.00 0.00 C ATOM 683 O GLY A 48 -30.219 6.270 0.041 1.00 0.00 O ATOM 0 H GLY A 48 -31.230 3.254 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.013 5.524 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.297 5.605 -1.371 1.00 0.00 H new ATOM 687 N HIS A 49 -29.684 4.108 -0.268 1.00 0.00 N ATOM 688 CA HIS A 49 -28.616 4.109 0.716 1.00 0.00 C ATOM 689 C HIS A 49 -27.483 4.953 0.167 1.00 0.00 C ATOM 690 O HIS A 49 -27.138 4.808 -1.009 1.00 0.00 O ATOM 691 CB HIS A 49 -28.092 2.676 0.944 1.00 0.00 C ATOM 692 CG HIS A 49 -29.097 1.686 1.457 1.00 0.00 C ATOM 693 ND1 HIS A 49 -28.902 0.320 1.384 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.286 1.857 2.072 1.00 0.00 C ATOM 695 CE1 HIS A 49 -29.926 -0.303 1.931 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.781 0.599 2.360 1.00 0.00 N ATOM 0 H HIS A 49 -29.848 3.203 -0.708 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.989 4.504 1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.690 2.302 0.002 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.262 2.721 1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.762 2.800 2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.043 -1.373 2.013 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.665 0.402 2.829 1.00 0.00 H new ATOM 704 N GLU A 50 -26.913 5.849 0.975 1.00 0.00 N ATOM 705 CA GLU A 50 -25.798 6.643 0.478 1.00 0.00 C ATOM 706 C GLU A 50 -24.658 5.729 0.109 1.00 0.00 C ATOM 707 O GLU A 50 -24.270 4.873 0.902 1.00 0.00 O ATOM 708 CB GLU A 50 -25.288 7.657 1.497 1.00 0.00 C ATOM 709 CG GLU A 50 -24.169 8.527 0.913 1.00 0.00 C ATOM 710 CD GLU A 50 -23.357 9.266 1.947 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.906 10.123 2.645 1.00 0.00 O ATOM 712 OE2 GLU A 50 -22.141 8.987 2.056 1.00 0.00 O ATOM 0 H GLU A 50 -27.193 6.036 1.938 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.166 7.194 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.112 8.292 1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -24.920 7.134 2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.502 7.895 0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.608 9.251 0.226 1.00 0.00 H new ATOM 719 N VAL A 51 -24.122 5.905 -1.067 1.00 0.00 N ATOM 720 CA VAL A 51 -23.012 5.110 -1.500 1.00 0.00 C ATOM 721 C VAL A 51 -21.744 5.937 -1.408 1.00 0.00 C ATOM 722 O VAL A 51 -21.601 6.956 -2.087 1.00 0.00 O ATOM 723 CB VAL A 51 -23.194 4.611 -2.955 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.020 3.730 -3.375 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.510 3.860 -3.110 1.00 0.00 C ATOM 0 H VAL A 51 -24.440 6.597 -1.745 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.949 4.236 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.220 5.482 -3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.168 3.390 -4.400 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.095 4.303 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.958 2.867 -2.712 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.615 3.519 -4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.519 3.000 -2.441 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.339 4.523 -2.860 1.00 0.00 H new ATOM 735 N ARG A 52 -20.851 5.532 -0.543 1.00 0.00 N ATOM 736 CA ARG A 52 -19.595 6.214 -0.398 1.00 0.00 C ATOM 737 C ARG A 52 -18.547 5.431 -1.125 1.00 0.00 C ATOM 738 O ARG A 52 -18.369 4.248 -0.870 1.00 0.00 O ATOM 739 CB ARG A 52 -19.202 6.337 1.070 1.00 0.00 C ATOM 740 CG ARG A 52 -18.196 7.445 1.351 1.00 0.00 C ATOM 741 CD ARG A 52 -18.827 8.821 1.185 1.00 0.00 C ATOM 742 NE ARG A 52 -18.722 9.332 -0.188 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.766 9.616 -0.979 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.997 9.264 -0.626 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.568 10.215 -2.143 1.00 0.00 N ATOM 0 H ARG A 52 -20.973 4.729 0.074 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.687 7.219 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.099 6.516 1.662 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.784 5.387 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.810 7.340 2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.347 7.348 0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.878 8.771 1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.345 9.522 1.867 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.787 9.482 -0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.154 8.773 0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.785 9.485 -1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.622 10.459 -2.436 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.361 10.432 -2.746 1.00 0.00 H new ATOM 759 N ILE A 53 -17.862 6.063 -2.025 1.00 0.00 N ATOM 760 CA ILE A 53 -16.853 5.388 -2.763 1.00 0.00 C ATOM 761 C ILE A 53 -15.542 6.010 -2.423 1.00 0.00 C ATOM 762 O ILE A 53 -15.290 7.166 -2.764 1.00 0.00 O ATOM 763 CB ILE A 53 -17.100 5.480 -4.289 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.478 4.899 -4.636 1.00 0.00 C ATOM 765 CG2 ILE A 53 -16.003 4.739 -5.051 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.874 5.077 -6.088 1.00 0.00 C ATOM 0 H ILE A 53 -17.986 7.047 -2.264 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.864 4.331 -2.499 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.077 6.529 -4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.483 3.836 -4.396 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -19.230 5.372 -4.004 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.191 4.813 -6.122 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -15.035 5.185 -4.821 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.999 3.690 -4.755 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.859 4.640 -6.253 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.903 6.139 -6.330 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.145 4.579 -6.728 1.00 0.00 H new ATOM 778 N THR A 54 -14.729 5.285 -1.726 1.00 0.00 N ATOM 779 CA THR A 54 -13.462 5.789 -1.351 1.00 0.00 C ATOM 780 C THR A 54 -12.365 4.897 -1.919 1.00 0.00 C ATOM 781 O THR A 54 -12.028 3.841 -1.362 1.00 0.00 O ATOM 782 CB THR A 54 -13.358 5.935 0.187 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.657 4.696 0.837 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.316 7.004 0.688 1.00 0.00 C ATOM 0 H THR A 54 -14.928 4.337 -1.406 1.00 0.00 H new ATOM 0 HA THR A 54 -13.334 6.787 -1.770 1.00 0.00 H new ATOM 0 HB THR A 54 -12.334 6.225 0.424 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.960 4.043 0.172 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.229 7.092 1.771 1.00 0.00 H new ATOM 0 HG22 THR A 54 -14.069 7.959 0.225 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.338 6.728 0.428 1.00 0.00 H new ATOM 792 N VAL A 55 -11.831 5.319 -3.052 1.00 0.00 N ATOM 793 CA VAL A 55 -10.823 4.554 -3.764 1.00 0.00 C ATOM 794 C VAL A 55 -9.526 5.350 -3.985 1.00 0.00 C ATOM 795 O VAL A 55 -9.386 6.066 -4.974 1.00 0.00 O ATOM 796 CB VAL A 55 -11.362 4.032 -5.131 1.00 0.00 C ATOM 797 CG1 VAL A 55 -12.346 2.892 -4.920 1.00 0.00 C ATOM 798 CG2 VAL A 55 -12.036 5.157 -5.918 1.00 0.00 C ATOM 0 H VAL A 55 -12.083 6.199 -3.503 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.587 3.701 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.511 3.665 -5.705 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -12.710 2.542 -5.886 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -11.848 2.073 -4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -13.186 3.243 -4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.403 4.767 -6.867 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.871 5.555 -5.341 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -11.314 5.952 -6.107 1.00 0.00 H new