USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 GLN :FLIP amide:sc= -2.17 F(o=-9.8!,f=-2.3) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -168:sc= -0.0779 (180deg=-0.454) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -0.56 USER MOD Set 2.2: A 6 GLN : amide:sc= -0.31 X(o=-0.87,f=-0.87) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.322 (180deg=-0.638) USER MOD Single : A 13 LYS NZ :NH3+ -162:sc= -0.0776 (180deg=-0.472) USER MOD Single : A 14 ASN : amide:sc= -1.52! C(o=-1.5!,f=-7.5!) USER MOD Single : A 18 ASN : amide:sc= -0.302 K(o=-0.3,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.782 K(o=-0.78,f=-1.3!) USER MOD Single : A 29 HIS :FLIP no HD1:sc= 0.326 F(o=-2.1!,f=0.33) USER MOD Single : A 31 HIS : no HE2:sc= -5.57! C(o=-5.6!,f=-9!) USER MOD Single : A 38 LYS NZ :NH3+ 152:sc= -0.236 (180deg=-0.999) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.0336 (180deg=-0.44) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -3! C(o=-3!,f=-6.4!) USER MOD Single : A 50 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1.8) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.682 -17.751 -33.061 1.00 0.00 N ATOM 2 CA GLY A 1 1.242 -16.333 -32.922 1.00 0.00 C ATOM 3 C GLY A 1 2.061 -15.650 -31.833 1.00 0.00 C ATOM 4 O GLY A 1 1.843 -15.877 -30.643 1.00 0.00 O ATOM 0 H1 GLY A 1 1.123 -18.217 -33.804 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.690 -17.778 -33.317 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.541 -18.248 -32.159 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.367 -15.808 -33.869 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.182 -16.293 -32.673 1.00 0.00 H new ATOM 10 N SER A 2 3.005 -14.810 -32.248 1.00 0.00 N ATOM 11 CA SER A 2 3.851 -14.099 -31.298 1.00 0.00 C ATOM 12 C SER A 2 4.529 -15.078 -30.345 1.00 0.00 C ATOM 13 O SER A 2 4.639 -14.819 -29.147 1.00 0.00 O ATOM 14 CB SER A 2 3.013 -13.103 -30.496 1.00 0.00 C ATOM 15 OG SER A 2 2.412 -12.171 -31.386 1.00 0.00 O ATOM 0 H SER A 2 3.202 -14.607 -33.228 1.00 0.00 H new ATOM 0 HA SER A 2 4.618 -13.562 -31.856 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.245 -13.630 -29.929 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.640 -12.581 -29.774 1.00 0.00 H new ATOM 0 HG SER A 2 1.873 -11.532 -30.875 1.00 0.00 H new ATOM 21 N LYS A 3 4.983 -16.204 -30.887 1.00 0.00 N ATOM 22 CA LYS A 3 5.649 -17.215 -30.073 1.00 0.00 C ATOM 23 C LYS A 3 6.921 -16.645 -29.452 1.00 0.00 C ATOM 24 O LYS A 3 7.232 -16.917 -28.292 1.00 0.00 O ATOM 25 CB LYS A 3 6.003 -18.434 -30.937 1.00 0.00 C ATOM 26 CG LYS A 3 4.725 -19.212 -31.315 1.00 0.00 C ATOM 27 CD LYS A 3 4.343 -20.213 -30.207 1.00 0.00 C ATOM 28 CE LYS A 3 5.157 -21.507 -30.348 1.00 0.00 C ATOM 29 NZ LYS A 3 4.671 -22.506 -29.355 1.00 0.00 N1+ ATOM 0 H LYS A 3 4.903 -16.438 -31.877 1.00 0.00 H new ATOM 0 HA LYS A 3 4.971 -17.519 -29.276 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.520 -18.110 -31.840 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.687 -19.087 -30.394 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.904 -18.514 -31.479 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.882 -19.744 -32.253 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.523 -19.768 -29.229 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.278 -20.438 -30.263 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.058 -21.904 -31.358 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.216 -21.303 -30.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.221 -23.384 -29.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.787 -22.125 -28.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.666 -22.707 -29.529 1.00 0.00 H new ATOM 43 N THR A 4 7.649 -15.850 -30.230 1.00 0.00 N ATOM 44 CA THR A 4 8.882 -15.240 -29.747 1.00 0.00 C ATOM 45 C THR A 4 8.575 -13.992 -28.924 1.00 0.00 C ATOM 46 O THR A 4 7.482 -13.433 -29.009 1.00 0.00 O ATOM 47 CB THR A 4 9.782 -14.877 -30.932 1.00 0.00 C ATOM 48 OG1 THR A 4 9.091 -13.985 -31.792 1.00 0.00 O ATOM 49 CG2 THR A 4 10.178 -16.141 -31.706 1.00 0.00 C ATOM 0 H THR A 4 7.408 -15.614 -31.193 1.00 0.00 H new ATOM 0 HA THR A 4 9.399 -15.957 -29.110 1.00 0.00 H new ATOM 0 HB THR A 4 10.687 -14.398 -30.558 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.666 -13.750 -32.550 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.818 -15.868 -32.545 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.717 -16.819 -31.044 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.281 -16.635 -32.079 1.00 0.00 H new ATOM 57 N ILE A 5 9.545 -13.566 -28.118 1.00 0.00 N ATOM 58 CA ILE A 5 9.370 -12.390 -27.273 1.00 0.00 C ATOM 59 C ILE A 5 9.617 -11.098 -28.050 1.00 0.00 C ATOM 60 O ILE A 5 9.080 -10.047 -27.703 1.00 0.00 O ATOM 61 CB ILE A 5 10.327 -12.473 -26.082 1.00 0.00 C ATOM 62 CG1 ILE A 5 11.774 -12.585 -26.580 1.00 0.00 C ATOM 63 CG2 ILE A 5 9.987 -13.703 -25.239 1.00 0.00 C ATOM 64 CD1 ILE A 5 12.731 -12.464 -25.393 1.00 0.00 C ATOM 0 H ILE A 5 10.456 -14.016 -28.033 1.00 0.00 H new ATOM 0 HA ILE A 5 8.339 -12.373 -26.921 1.00 0.00 H new ATOM 0 HB ILE A 5 10.223 -11.572 -25.478 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.923 -13.539 -27.086 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.981 -11.802 -27.309 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.669 -13.762 -24.391 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.962 -13.624 -24.876 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.088 -14.601 -25.849 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.759 -12.543 -25.745 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.587 -11.499 -24.907 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.529 -13.263 -24.680 1.00 0.00 H new ATOM 76 N GLN A 6 10.432 -11.179 -29.096 1.00 0.00 N ATOM 77 CA GLN A 6 10.740 -10.005 -29.906 1.00 0.00 C ATOM 78 C GLN A 6 11.062 -8.807 -29.011 1.00 0.00 C ATOM 79 O GLN A 6 10.828 -7.658 -29.385 1.00 0.00 O ATOM 80 CB GLN A 6 9.551 -9.675 -30.810 1.00 0.00 C ATOM 81 CG GLN A 6 9.460 -10.689 -31.956 1.00 0.00 C ATOM 82 CD GLN A 6 10.662 -10.552 -32.887 1.00 0.00 C ATOM 83 OE1 GLN A 6 11.462 -11.479 -33.008 1.00 0.00 O ATOM 84 NE2 GLN A 6 10.835 -9.445 -33.556 1.00 0.00 N ATOM 0 H GLN A 6 10.889 -12.038 -29.402 1.00 0.00 H new ATOM 0 HA GLN A 6 11.612 -10.223 -30.522 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.629 -9.688 -30.229 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.660 -8.668 -31.213 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.419 -11.701 -31.552 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.538 -10.532 -32.516 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.170 -8.678 -33.454 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.635 -9.347 -34.181 1.00 0.00 H new ATOM 93 N GLU A 7 11.610 -9.089 -27.832 1.00 0.00 N ATOM 94 CA GLU A 7 11.977 -8.039 -26.888 1.00 0.00 C ATOM 95 C GLU A 7 10.805 -7.097 -26.606 1.00 0.00 C ATOM 96 O GLU A 7 11.009 -5.920 -26.310 1.00 0.00 O ATOM 97 CB GLU A 7 13.153 -7.233 -27.444 1.00 0.00 C ATOM 98 CG GLU A 7 14.388 -8.131 -27.540 1.00 0.00 C ATOM 99 CD GLU A 7 15.557 -7.347 -28.126 1.00 0.00 C ATOM 100 OE1 GLU A 7 15.343 -6.216 -28.531 1.00 0.00 O ATOM 101 OE2 GLU A 7 16.649 -7.889 -28.162 1.00 0.00 O1- ATOM 0 H GLU A 7 11.809 -10.035 -27.508 1.00 0.00 H new ATOM 0 HA GLU A 7 12.260 -8.519 -25.951 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.902 -6.835 -28.427 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.360 -6.380 -26.798 1.00 0.00 H new ATOM 0 HG2 GLU A 7 14.651 -8.509 -26.552 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.171 -8.997 -28.165 1.00 0.00 H new ATOM 108 N LYS A 8 9.583 -7.618 -26.680 1.00 0.00 N ATOM 109 CA LYS A 8 8.406 -6.794 -26.407 1.00 0.00 C ATOM 110 C LYS A 8 8.411 -6.322 -24.957 1.00 0.00 C ATOM 111 O LYS A 8 8.061 -5.178 -24.665 1.00 0.00 O ATOM 112 CB LYS A 8 7.116 -7.572 -26.688 1.00 0.00 C ATOM 113 CG LYS A 8 6.923 -7.735 -28.201 1.00 0.00 C ATOM 114 CD LYS A 8 5.541 -8.331 -28.504 1.00 0.00 C ATOM 115 CE LYS A 8 5.497 -9.812 -28.110 1.00 0.00 C ATOM 116 NZ LYS A 8 4.221 -10.411 -28.592 1.00 0.00 N1+ ATOM 0 H LYS A 8 9.382 -8.588 -26.922 1.00 0.00 H new ATOM 0 HA LYS A 8 8.444 -5.928 -27.068 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.160 -8.551 -26.211 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.263 -7.046 -26.258 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.025 -6.768 -28.693 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.701 -8.382 -28.606 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.774 -7.781 -27.959 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.317 -8.224 -29.565 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.347 -10.341 -28.542 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.575 -9.915 -27.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.066 -11.325 -28.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.432 -9.770 -28.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.273 -10.557 -29.620 1.00 0.00 H new ATOM 130 N GLU A 9 8.815 -7.209 -24.052 1.00 0.00 N ATOM 131 CA GLU A 9 8.863 -6.864 -22.633 1.00 0.00 C ATOM 132 C GLU A 9 9.875 -5.750 -22.385 1.00 0.00 C ATOM 133 O GLU A 9 9.632 -4.845 -21.588 1.00 0.00 O ATOM 134 CB GLU A 9 9.232 -8.092 -21.793 1.00 0.00 C ATOM 135 CG GLU A 9 8.069 -9.092 -21.782 1.00 0.00 C ATOM 136 CD GLU A 9 6.904 -8.525 -20.978 1.00 0.00 C ATOM 137 OE1 GLU A 9 7.127 -7.588 -20.231 1.00 0.00 O ATOM 138 OE2 GLU A 9 5.806 -9.038 -21.122 1.00 0.00 O1- ATOM 0 H GLU A 9 9.111 -8.160 -24.271 1.00 0.00 H new ATOM 0 HA GLU A 9 7.874 -6.515 -22.337 1.00 0.00 H new ATOM 0 HB2 GLU A 9 10.125 -8.566 -22.200 1.00 0.00 H new ATOM 0 HB3 GLU A 9 9.469 -7.787 -20.774 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.749 -9.302 -22.803 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.395 -10.038 -21.349 1.00 0.00 H new ATOM 145 N GLN A 10 11.008 -5.823 -23.075 1.00 0.00 N ATOM 146 CA GLN A 10 12.049 -4.812 -22.922 1.00 0.00 C ATOM 147 C GLN A 10 11.525 -3.445 -23.352 1.00 0.00 C ATOM 148 O GLN A 10 11.777 -2.435 -22.694 1.00 0.00 O ATOM 149 CB GLN A 10 13.265 -5.190 -23.770 1.00 0.00 C ATOM 150 CG GLN A 10 14.389 -4.178 -23.541 1.00 0.00 C ATOM 151 CD GLN A 10 15.634 -4.605 -24.312 1.00 0.00 C ATOM 152 OE1 GLN A 10 16.814 -4.322 -23.834 1.00 0.00 O flip ATOM 153 NE2 GLN A 10 15.528 -5.215 -25.374 1.00 0.00 N flip ATOM 0 H GLN A 10 11.228 -6.564 -23.740 1.00 0.00 H new ATOM 0 HA GLN A 10 12.341 -4.763 -21.873 1.00 0.00 H new ATOM 0 HB2 GLN A 10 13.606 -6.192 -23.508 1.00 0.00 H new ATOM 0 HB3 GLN A 10 12.992 -5.212 -24.825 1.00 0.00 H new ATOM 0 HG2 GLN A 10 14.071 -3.187 -23.866 1.00 0.00 H new ATOM 0 HG3 GLN A 10 14.615 -4.107 -22.477 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.604 -5.435 -25.746 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.364 -5.501 -25.883 1.00 0.00 H new ATOM 162 N GLU A 11 10.789 -3.425 -24.459 1.00 0.00 N ATOM 163 CA GLU A 11 10.223 -2.184 -24.975 1.00 0.00 C ATOM 164 C GLU A 11 9.221 -1.602 -23.982 1.00 0.00 C ATOM 165 O GLU A 11 9.159 -0.389 -23.784 1.00 0.00 O ATOM 166 CB GLU A 11 9.531 -2.447 -26.316 1.00 0.00 C ATOM 167 CG GLU A 11 9.001 -1.130 -26.892 1.00 0.00 C ATOM 168 CD GLU A 11 8.376 -1.375 -28.260 1.00 0.00 C ATOM 169 OE1 GLU A 11 8.373 -2.516 -28.693 1.00 0.00 O ATOM 170 OE2 GLU A 11 7.908 -0.419 -28.856 1.00 0.00 O1- ATOM 0 H GLU A 11 10.571 -4.252 -25.015 1.00 0.00 H new ATOM 0 HA GLU A 11 11.030 -1.466 -25.120 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.232 -2.904 -27.014 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.711 -3.152 -26.181 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.262 -0.699 -26.217 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.813 -0.408 -26.978 1.00 0.00 H new ATOM 177 N LEU A 12 8.432 -2.480 -23.371 1.00 0.00 N ATOM 178 CA LEU A 12 7.424 -2.055 -22.407 1.00 0.00 C ATOM 179 C LEU A 12 8.072 -1.328 -21.230 1.00 0.00 C ATOM 180 O LEU A 12 7.557 -0.314 -20.760 1.00 0.00 O ATOM 181 CB LEU A 12 6.645 -3.278 -21.903 1.00 0.00 C ATOM 182 CG LEU A 12 5.573 -2.859 -20.884 1.00 0.00 C ATOM 183 CD1 LEU A 12 4.572 -1.886 -21.531 1.00 0.00 C ATOM 184 CD2 LEU A 12 4.833 -4.112 -20.403 1.00 0.00 C ATOM 0 H LEU A 12 8.471 -3.487 -23.526 1.00 0.00 H new ATOM 0 HA LEU A 12 6.739 -1.365 -22.900 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.175 -3.787 -22.744 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.332 -3.989 -21.444 1.00 0.00 H new ATOM 0 HG LEU A 12 6.050 -2.358 -20.042 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.819 -1.598 -20.798 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.100 -0.997 -21.877 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.087 -2.372 -22.377 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.069 -3.828 -19.679 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.362 -4.605 -21.253 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.541 -4.795 -19.934 1.00 0.00 H new ATOM 196 N LYS A 13 9.198 -1.850 -20.758 1.00 0.00 N ATOM 197 CA LYS A 13 9.894 -1.231 -19.633 1.00 0.00 C ATOM 198 C LYS A 13 10.448 0.134 -20.028 1.00 0.00 C ATOM 199 O LYS A 13 10.927 0.323 -21.146 1.00 0.00 O ATOM 200 CB LYS A 13 11.036 -2.131 -19.148 1.00 0.00 C ATOM 201 CG LYS A 13 10.465 -3.379 -18.464 1.00 0.00 C ATOM 202 CD LYS A 13 11.613 -4.266 -17.983 1.00 0.00 C ATOM 203 CE LYS A 13 11.045 -5.522 -17.320 1.00 0.00 C ATOM 204 NZ LYS A 13 10.256 -5.134 -16.116 1.00 0.00 N1+ ATOM 0 H LYS A 13 9.645 -2.688 -21.129 1.00 0.00 H new ATOM 0 HA LYS A 13 9.176 -1.099 -18.823 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.663 -2.423 -19.990 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.671 -1.583 -18.452 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.837 -3.090 -17.621 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.832 -3.930 -19.159 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.250 -4.542 -18.823 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.237 -3.719 -17.276 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.413 -6.063 -18.024 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.855 -6.194 -17.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.129 -5.964 -15.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.763 -4.391 -15.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.325 -4.776 -16.411 1.00 0.00 H new ATOM 218 N ASN A 14 10.372 1.085 -19.098 1.00 0.00 N ATOM 219 CA ASN A 14 10.859 2.446 -19.340 1.00 0.00 C ATOM 220 C ASN A 14 12.265 2.626 -18.775 1.00 0.00 C ATOM 221 O ASN A 14 12.747 3.751 -18.634 1.00 0.00 O ATOM 222 CB ASN A 14 9.912 3.457 -18.690 1.00 0.00 C ATOM 223 CG ASN A 14 9.943 3.311 -17.171 1.00 0.00 C ATOM 224 OD1 ASN A 14 10.778 2.585 -16.631 1.00 0.00 O ATOM 225 ND2 ASN A 14 9.078 3.964 -16.445 1.00 0.00 N ATOM 0 H ASN A 14 9.978 0.940 -18.169 1.00 0.00 H new ATOM 0 HA ASN A 14 10.892 2.614 -20.416 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.202 4.470 -18.971 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.897 3.303 -19.056 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.093 3.873 -15.429 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.387 4.565 -16.893 1.00 0.00 H new ATOM 232 N LEU A 15 12.919 1.516 -18.456 1.00 0.00 N ATOM 233 CA LEU A 15 14.272 1.571 -17.909 1.00 0.00 C ATOM 234 C LEU A 15 15.229 2.196 -18.918 1.00 0.00 C ATOM 235 O LEU A 15 16.111 2.972 -18.550 1.00 0.00 O ATOM 236 CB LEU A 15 14.762 0.163 -17.542 1.00 0.00 C ATOM 237 CG LEU A 15 14.009 -0.373 -16.310 1.00 0.00 C ATOM 238 CD1 LEU A 15 14.350 -1.855 -16.128 1.00 0.00 C ATOM 239 CD2 LEU A 15 14.415 0.410 -15.043 1.00 0.00 C ATOM 0 H LEU A 15 12.541 0.575 -18.564 1.00 0.00 H new ATOM 0 HA LEU A 15 14.249 2.186 -17.009 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.614 -0.510 -18.386 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.832 0.187 -17.338 1.00 0.00 H new ATOM 0 HG LEU A 15 12.937 -0.249 -16.464 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.822 -2.246 -15.258 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.047 -2.410 -17.016 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.424 -1.966 -15.980 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.873 0.017 -14.183 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.487 0.302 -14.876 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.173 1.465 -15.174 1.00 0.00 H new ATOM 251 N LYS A 16 15.048 1.858 -20.191 1.00 0.00 N ATOM 252 CA LYS A 16 15.902 2.397 -21.249 1.00 0.00 C ATOM 253 C LYS A 16 15.161 2.407 -22.583 1.00 0.00 C ATOM 254 O LYS A 16 14.147 1.728 -22.745 1.00 0.00 O ATOM 255 CB LYS A 16 17.187 1.567 -21.363 1.00 0.00 C ATOM 256 CG LYS A 16 16.857 0.132 -21.786 1.00 0.00 C ATOM 257 CD LYS A 16 18.146 -0.686 -21.855 1.00 0.00 C ATOM 258 CE LYS A 16 17.829 -2.093 -22.358 1.00 0.00 C ATOM 259 NZ LYS A 16 16.921 -2.774 -21.392 1.00 0.00 N1+ ATOM 0 H LYS A 16 14.323 1.218 -20.516 1.00 0.00 H new ATOM 0 HA LYS A 16 16.165 3.423 -20.993 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.859 2.022 -22.090 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.710 1.560 -20.407 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.165 -0.319 -21.074 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.361 0.132 -22.757 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.861 -0.203 -22.521 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.611 -0.736 -20.870 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.360 -2.042 -23.341 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.749 -2.665 -22.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.867 -3.787 -21.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.290 -2.657 -20.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.971 -2.354 -21.453 1.00 0.00 H new ATOM 273 N ASP A 17 15.672 3.183 -23.533 1.00 0.00 N ATOM 274 CA ASP A 17 15.048 3.276 -24.848 1.00 0.00 C ATOM 275 C ASP A 17 13.599 3.739 -24.721 1.00 0.00 C ATOM 276 O ASP A 17 12.692 3.148 -25.307 1.00 0.00 O ATOM 277 CB ASP A 17 15.091 1.916 -25.546 1.00 0.00 C ATOM 278 CG ASP A 17 14.717 2.076 -27.014 1.00 0.00 C ATOM 279 OD1 ASP A 17 14.289 3.158 -27.380 1.00 0.00 O ATOM 280 OD2 ASP A 17 14.863 1.115 -27.750 1.00 0.00 O1- ATOM 0 H ASP A 17 16.510 3.753 -23.419 1.00 0.00 H new ATOM 0 HA ASP A 17 15.601 4.005 -25.441 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.088 1.485 -25.461 1.00 0.00 H new ATOM 0 HB3 ASP A 17 14.402 1.225 -25.059 1.00 0.00 H new ATOM 285 N ASN A 18 13.394 4.801 -23.950 1.00 0.00 N ATOM 286 CA ASN A 18 12.056 5.347 -23.743 1.00 0.00 C ATOM 287 C ASN A 18 11.498 5.921 -25.043 1.00 0.00 C ATOM 288 O ASN A 18 10.284 5.944 -25.250 1.00 0.00 O ATOM 289 CB ASN A 18 12.099 6.444 -22.678 1.00 0.00 C ATOM 290 CG ASN A 18 12.331 5.826 -21.303 1.00 0.00 C ATOM 291 OD1 ASN A 18 12.086 4.635 -21.108 1.00 0.00 O ATOM 292 ND2 ASN A 18 12.790 6.568 -20.333 1.00 0.00 N ATOM 0 H ASN A 18 14.135 5.301 -23.458 1.00 0.00 H new ATOM 0 HA ASN A 18 11.405 4.539 -23.409 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.895 7.153 -22.906 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.163 7.003 -22.682 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.947 6.162 -19.411 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.992 7.554 -20.497 1.00 0.00 H new ATOM 299 N VAL A 19 12.388 6.391 -25.910 1.00 0.00 N ATOM 300 CA VAL A 19 11.971 6.974 -27.181 1.00 0.00 C ATOM 301 C VAL A 19 11.207 5.949 -28.017 1.00 0.00 C ATOM 302 O VAL A 19 10.165 6.261 -28.594 1.00 0.00 O ATOM 303 CB VAL A 19 13.201 7.467 -27.954 1.00 0.00 C ATOM 304 CG1 VAL A 19 12.798 7.882 -29.372 1.00 0.00 C ATOM 305 CG2 VAL A 19 13.808 8.669 -27.227 1.00 0.00 C ATOM 0 H VAL A 19 13.397 6.380 -25.758 1.00 0.00 H new ATOM 0 HA VAL A 19 11.310 7.817 -26.978 1.00 0.00 H new ATOM 0 HB VAL A 19 13.933 6.662 -28.012 1.00 0.00 H new ATOM 0 HG11 VAL A 19 13.678 8.231 -29.913 1.00 0.00 H new ATOM 0 HG12 VAL A 19 12.367 7.027 -29.893 1.00 0.00 H new ATOM 0 HG13 VAL A 19 12.062 8.684 -29.321 1.00 0.00 H new ATOM 0 HG21 VAL A 19 14.682 9.022 -27.774 1.00 0.00 H new ATOM 0 HG22 VAL A 19 13.070 9.469 -27.168 1.00 0.00 H new ATOM 0 HG23 VAL A 19 14.104 8.374 -26.221 1.00 0.00 H new ATOM 315 N GLU A 20 11.726 4.728 -28.079 1.00 0.00 N ATOM 316 CA GLU A 20 11.074 3.675 -28.850 1.00 0.00 C ATOM 317 C GLU A 20 9.679 3.400 -28.296 1.00 0.00 C ATOM 318 O GLU A 20 8.725 3.220 -29.054 1.00 0.00 O ATOM 319 CB GLU A 20 11.914 2.394 -28.804 1.00 0.00 C ATOM 320 CG GLU A 20 11.251 1.308 -29.658 1.00 0.00 C ATOM 321 CD GLU A 20 12.123 0.056 -29.674 1.00 0.00 C ATOM 322 OE1 GLU A 20 13.167 0.077 -29.045 1.00 0.00 O ATOM 323 OE2 GLU A 20 11.732 -0.905 -30.317 1.00 0.00 O1- ATOM 0 H GLU A 20 12.587 4.444 -27.611 1.00 0.00 H new ATOM 0 HA GLU A 20 10.983 4.005 -29.885 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.920 2.595 -29.171 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.013 2.050 -27.774 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.265 1.070 -29.258 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.103 1.672 -30.675 1.00 0.00 H new ATOM 330 N LEU A 21 9.566 3.370 -26.973 1.00 0.00 N ATOM 331 CA LEU A 21 8.280 3.118 -26.331 1.00 0.00 C ATOM 332 C LEU A 21 7.278 4.203 -26.715 1.00 0.00 C ATOM 333 O LEU A 21 6.126 3.911 -27.036 1.00 0.00 O ATOM 334 CB LEU A 21 8.461 3.083 -24.807 1.00 0.00 C ATOM 335 CG LEU A 21 7.114 2.840 -24.106 1.00 0.00 C ATOM 336 CD1 LEU A 21 6.518 1.493 -24.550 1.00 0.00 C ATOM 337 CD2 LEU A 21 7.341 2.824 -22.590 1.00 0.00 C ATOM 0 H LEU A 21 10.342 3.516 -26.328 1.00 0.00 H new ATOM 0 HA LEU A 21 7.897 2.155 -26.668 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.165 2.295 -24.537 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.890 4.025 -24.465 1.00 0.00 H new ATOM 0 HG LEU A 21 6.418 3.636 -24.373 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.565 1.333 -24.046 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.361 1.502 -25.629 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.205 0.688 -24.290 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.392 2.652 -22.082 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.039 2.026 -22.335 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.754 3.782 -22.274 1.00 0.00 H new ATOM 349 N GLU A 22 7.725 5.454 -26.682 1.00 0.00 N ATOM 350 CA GLU A 22 6.860 6.575 -27.030 1.00 0.00 C ATOM 351 C GLU A 22 6.396 6.459 -28.479 1.00 0.00 C ATOM 352 O GLU A 22 5.231 6.712 -28.791 1.00 0.00 O ATOM 353 CB GLU A 22 7.611 7.895 -26.830 1.00 0.00 C ATOM 354 CG GLU A 22 6.680 9.073 -27.133 1.00 0.00 C ATOM 355 CD GLU A 22 7.404 10.389 -26.867 1.00 0.00 C ATOM 356 OE1 GLU A 22 8.558 10.339 -26.473 1.00 0.00 O ATOM 357 OE2 GLU A 22 6.794 11.427 -27.061 1.00 0.00 O1- ATOM 0 H GLU A 22 8.675 5.716 -26.420 1.00 0.00 H new ATOM 0 HA GLU A 22 5.986 6.556 -26.379 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.978 7.964 -25.806 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.482 7.931 -27.484 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.353 9.031 -28.172 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.785 9.009 -26.514 1.00 0.00 H new ATOM 364 N ARG A 23 7.314 6.076 -29.360 1.00 0.00 N ATOM 365 CA ARG A 23 6.990 5.932 -30.775 1.00 0.00 C ATOM 366 C ARG A 23 5.896 4.887 -30.969 1.00 0.00 C ATOM 367 O ARG A 23 4.956 5.092 -31.737 1.00 0.00 O ATOM 368 CB ARG A 23 8.238 5.522 -31.557 1.00 0.00 C ATOM 369 CG ARG A 23 7.898 5.411 -33.046 1.00 0.00 C ATOM 370 CD ARG A 23 9.179 5.163 -33.844 1.00 0.00 C ATOM 371 NE ARG A 23 10.047 6.333 -33.781 1.00 0.00 N ATOM 372 CZ ARG A 23 11.253 6.325 -34.341 1.00 0.00 C ATOM 373 NH1 ARG A 23 12.011 7.384 -34.271 1.00 0.00 N1+ ATOM 374 NH2 ARG A 23 11.677 5.258 -34.961 1.00 0.00 N ATOM 0 H ARG A 23 8.282 5.861 -29.122 1.00 0.00 H new ATOM 0 HA ARG A 23 6.630 6.891 -31.147 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.030 6.256 -31.408 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.614 4.568 -31.187 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.192 4.597 -33.209 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.415 6.326 -33.389 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.701 4.292 -33.446 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.932 4.940 -34.882 1.00 0.00 H new ATOM 0 HE ARG A 23 9.724 7.172 -33.299 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.679 8.218 -33.787 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.936 7.378 -34.700 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.083 4.430 -35.016 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.602 5.252 -35.391 1.00 0.00 H new ATOM 388 N LEU A 24 6.024 3.764 -30.267 1.00 0.00 N ATOM 389 CA LEU A 24 5.039 2.694 -30.373 1.00 0.00 C ATOM 390 C LEU A 24 3.668 3.194 -29.926 1.00 0.00 C ATOM 391 O LEU A 24 2.657 2.928 -30.577 1.00 0.00 O ATOM 392 CB LEU A 24 5.473 1.503 -29.507 1.00 0.00 C ATOM 393 CG LEU A 24 4.441 0.367 -29.592 1.00 0.00 C ATOM 394 CD1 LEU A 24 4.302 -0.119 -31.044 1.00 0.00 C ATOM 395 CD2 LEU A 24 4.910 -0.793 -28.706 1.00 0.00 C ATOM 0 H LEU A 24 6.793 3.573 -29.625 1.00 0.00 H new ATOM 0 HA LEU A 24 4.972 2.375 -31.413 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.447 1.142 -29.837 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.586 1.822 -28.471 1.00 0.00 H new ATOM 0 HG LEU A 24 3.472 0.732 -29.252 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.568 -0.924 -31.090 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.974 0.707 -31.675 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.265 -0.486 -31.399 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.186 -1.606 -28.758 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.880 -1.148 -29.055 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.998 -0.451 -27.675 1.00 0.00 H new ATOM 407 N LYS A 25 3.642 3.922 -28.815 1.00 0.00 N ATOM 408 CA LYS A 25 2.390 4.456 -28.292 1.00 0.00 C ATOM 409 C LYS A 25 1.767 5.424 -29.293 1.00 0.00 C ATOM 410 O LYS A 25 2.440 6.315 -29.812 1.00 0.00 O ATOM 411 CB LYS A 25 2.645 5.175 -26.964 1.00 0.00 C ATOM 412 CG LYS A 25 1.320 5.678 -26.380 1.00 0.00 C ATOM 413 CD LYS A 25 1.584 6.362 -25.037 1.00 0.00 C ATOM 414 CE LYS A 25 0.262 6.869 -24.455 1.00 0.00 C ATOM 415 NZ LYS A 25 0.518 7.527 -23.142 1.00 0.00 N1+ ATOM 0 H LYS A 25 4.467 4.155 -28.263 1.00 0.00 H new ATOM 0 HA LYS A 25 1.699 3.629 -28.126 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.128 4.497 -26.260 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.325 6.012 -27.119 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.848 6.377 -27.070 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.629 4.846 -26.247 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.053 5.662 -24.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.278 7.192 -25.170 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.204 7.575 -25.143 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.434 6.040 -24.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.380 7.872 -22.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.945 6.841 -22.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.168 8.328 -23.276 1.00 0.00 H new ATOM 429 N ASN A 26 0.475 5.244 -29.559 1.00 0.00 N ATOM 430 CA ASN A 26 -0.237 6.106 -30.501 1.00 0.00 C ATOM 431 C ASN A 26 -0.816 7.320 -29.781 1.00 0.00 C ATOM 432 O ASN A 26 -1.801 7.208 -29.050 1.00 0.00 O ATOM 433 CB ASN A 26 -1.368 5.324 -31.170 1.00 0.00 C ATOM 434 CG ASN A 26 -1.976 6.149 -32.299 1.00 0.00 C ATOM 435 OD1 ASN A 26 -1.269 6.903 -32.968 1.00 0.00 O ATOM 436 ND2 ASN A 26 -3.252 6.051 -32.551 1.00 0.00 N ATOM 0 H ASN A 26 -0.098 4.513 -29.138 1.00 0.00 H new ATOM 0 HA ASN A 26 0.469 6.447 -31.259 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.987 4.381 -31.562 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.135 5.077 -30.435 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.667 6.600 -33.304 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.835 5.425 -31.995 1.00 0.00 H new ATOM 443 N GLU A 27 -0.199 8.478 -29.989 1.00 0.00 N ATOM 444 CA GLU A 27 -0.662 9.705 -29.353 1.00 0.00 C ATOM 445 C GLU A 27 -2.072 10.051 -29.821 1.00 0.00 C ATOM 446 O GLU A 27 -2.907 10.493 -29.033 1.00 0.00 O ATOM 447 CB GLU A 27 0.287 10.858 -29.688 1.00 0.00 C ATOM 448 CG GLU A 27 1.642 10.618 -29.020 1.00 0.00 C ATOM 449 CD GLU A 27 1.511 10.757 -27.506 1.00 0.00 C ATOM 450 OE1 GLU A 27 0.530 11.332 -27.066 1.00 0.00 O ATOM 451 OE2 GLU A 27 2.394 10.283 -26.810 1.00 0.00 O1- ATOM 0 H GLU A 27 0.618 8.592 -30.589 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.677 9.550 -28.274 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.412 10.938 -30.768 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.137 11.802 -29.345 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.009 9.623 -29.271 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.374 11.332 -29.397 1.00 0.00 H new ATOM 458 N ARG A 28 -2.329 9.845 -31.110 1.00 0.00 N ATOM 459 CA ARG A 28 -3.641 10.138 -31.672 1.00 0.00 C ATOM 460 C ARG A 28 -4.671 9.126 -31.178 1.00 0.00 C ATOM 461 O ARG A 28 -4.368 7.944 -31.023 1.00 0.00 O ATOM 462 CB ARG A 28 -3.577 10.097 -33.200 1.00 0.00 C ATOM 463 CG ARG A 28 -2.727 11.264 -33.707 1.00 0.00 C ATOM 464 CD ARG A 28 -2.648 11.212 -35.234 1.00 0.00 C ATOM 465 NE ARG A 28 -1.838 12.316 -35.736 1.00 0.00 N ATOM 466 CZ ARG A 28 -1.630 12.478 -37.038 1.00 0.00 C ATOM 467 NH1 ARG A 28 -0.902 13.475 -37.463 1.00 0.00 N1+ ATOM 468 NH2 ARG A 28 -2.154 11.642 -37.892 1.00 0.00 N ATOM 0 H ARG A 28 -1.651 9.479 -31.779 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.940 11.135 -31.348 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.149 9.151 -33.531 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.582 10.156 -33.618 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.162 12.211 -33.387 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.726 11.212 -33.278 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.217 10.262 -35.551 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.650 11.265 -35.659 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.424 12.975 -35.076 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.493 14.129 -36.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.742 13.600 -38.463 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.724 10.864 -37.560 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.994 11.767 -38.892 1.00 0.00 H new ATOM 482 N HIS A 29 -5.890 9.599 -30.935 1.00 0.00 N ATOM 483 CA HIS A 29 -6.954 8.722 -30.460 1.00 0.00 C ATOM 484 C HIS A 29 -7.305 7.692 -31.529 1.00 0.00 C ATOM 485 O HIS A 29 -7.357 8.009 -32.714 1.00 0.00 O ATOM 486 CB HIS A 29 -8.194 9.546 -30.107 1.00 0.00 C ATOM 487 CG HIS A 29 -9.204 8.664 -29.424 1.00 0.00 C ATOM 488 ND1 HIS A 29 -10.459 8.246 -29.792 1.00 0.00 N flip ATOM 489 CD2 HIS A 29 -8.967 8.097 -28.181 1.00 0.00 C flip ATOM 490 CE1 HIS A 29 -10.993 7.433 -28.796 1.00 0.00 C flip ATOM 491 NE2 HIS A 29 -10.053 7.376 -27.850 1.00 0.00 N flip ATOM 0 H HIS A 29 -6.163 10.574 -31.058 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.606 8.201 -29.568 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -7.919 10.375 -29.455 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -8.625 9.979 -31.010 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.073 8.213 -27.587 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.960 6.952 -28.790 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -10.147 6.850 -26.981 1.00 0.00 H new ATOM 499 N ASP A 30 -7.538 6.457 -31.100 1.00 0.00 N ATOM 500 CA ASP A 30 -7.877 5.379 -32.026 1.00 0.00 C ATOM 501 C ASP A 30 -9.186 5.671 -32.759 1.00 0.00 C ATOM 502 O ASP A 30 -9.326 5.359 -33.941 1.00 0.00 O ATOM 503 CB ASP A 30 -8.004 4.059 -31.263 1.00 0.00 C ATOM 504 CG ASP A 30 -6.628 3.582 -30.811 1.00 0.00 C ATOM 505 OD1 ASP A 30 -5.647 4.121 -31.294 1.00 0.00 O ATOM 506 OD2 ASP A 30 -6.576 2.684 -29.986 1.00 0.00 O1- ATOM 0 H ASP A 30 -7.499 6.176 -30.120 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.078 5.304 -32.764 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.654 4.191 -30.398 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.468 3.305 -31.899 1.00 0.00 H new ATOM 511 N HIS A 31 -10.145 6.247 -32.040 1.00 0.00 N ATOM 512 CA HIS A 31 -11.453 6.560 -32.616 1.00 0.00 C ATOM 513 C HIS A 31 -11.995 5.359 -33.387 1.00 0.00 C ATOM 514 O HIS A 31 -12.721 5.515 -34.369 1.00 0.00 O ATOM 515 CB HIS A 31 -11.364 7.781 -33.547 1.00 0.00 C ATOM 516 CG HIS A 31 -10.649 7.420 -34.825 1.00 0.00 C ATOM 517 ND1 HIS A 31 -11.287 6.761 -35.864 1.00 0.00 N ATOM 518 CD2 HIS A 31 -9.361 7.632 -35.251 1.00 0.00 C ATOM 519 CE1 HIS A 31 -10.391 6.600 -36.855 1.00 0.00 C ATOM 520 NE2 HIS A 31 -9.201 7.113 -36.534 1.00 0.00 N ATOM 0 H HIS A 31 -10.043 6.507 -31.059 1.00 0.00 H new ATOM 0 HA HIS A 31 -12.134 6.796 -31.798 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -12.366 8.146 -33.774 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.836 8.591 -33.044 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -12.260 6.454 -35.875 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.590 8.126 -34.679 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.608 6.115 -37.795 1.00 0.00 H new ATOM 528 N ASP A 32 -11.636 4.161 -32.935 1.00 0.00 N ATOM 529 CA ASP A 32 -12.090 2.937 -33.588 1.00 0.00 C ATOM 530 C ASP A 32 -13.495 2.560 -33.107 1.00 0.00 C ATOM 531 O ASP A 32 -14.032 3.183 -32.191 1.00 0.00 O ATOM 532 CB ASP A 32 -11.101 1.806 -33.278 1.00 0.00 C ATOM 533 CG ASP A 32 -11.148 1.466 -31.794 1.00 0.00 C ATOM 534 OD1 ASP A 32 -11.874 2.134 -31.078 1.00 0.00 O ATOM 535 OD2 ASP A 32 -10.457 0.543 -31.394 1.00 0.00 O1- ATOM 0 H ASP A 32 -11.036 4.012 -32.124 1.00 0.00 H new ATOM 0 HA ASP A 32 -12.133 3.099 -34.665 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -11.347 0.924 -33.870 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.092 2.107 -33.559 1.00 0.00 H new ATOM 540 N GLU A 33 -14.084 1.540 -33.730 1.00 0.00 N ATOM 541 CA GLU A 33 -15.425 1.090 -33.356 1.00 0.00 C ATOM 542 C GLU A 33 -15.450 0.543 -31.932 1.00 0.00 C ATOM 543 O GLU A 33 -16.410 0.759 -31.192 1.00 0.00 O ATOM 544 CB GLU A 33 -15.916 0.014 -34.329 1.00 0.00 C ATOM 545 CG GLU A 33 -16.237 0.642 -35.689 1.00 0.00 C ATOM 546 CD GLU A 33 -16.532 -0.451 -36.711 1.00 0.00 C ATOM 547 OE1 GLU A 33 -16.238 -1.599 -36.421 1.00 0.00 O ATOM 548 OE2 GLU A 33 -17.048 -0.125 -37.766 1.00 0.00 O1- ATOM 0 H GLU A 33 -13.657 1.012 -34.491 1.00 0.00 H new ATOM 0 HA GLU A 33 -16.089 1.953 -33.405 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -15.154 -0.757 -34.446 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -16.804 -0.474 -33.926 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -17.095 1.308 -35.598 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -15.397 1.249 -36.026 1.00 0.00 H new ATOM 555 N GLU A 34 -14.394 -0.171 -31.555 1.00 0.00 N ATOM 556 CA GLU A 34 -14.317 -0.751 -30.215 1.00 0.00 C ATOM 557 C GLU A 34 -14.332 0.341 -29.149 1.00 0.00 C ATOM 558 O GLU A 34 -14.957 0.188 -28.100 1.00 0.00 O ATOM 559 CB GLU A 34 -13.048 -1.597 -30.068 1.00 0.00 C ATOM 560 CG GLU A 34 -13.183 -2.891 -30.878 1.00 0.00 C ATOM 561 CD GLU A 34 -11.852 -3.633 -30.898 1.00 0.00 C ATOM 562 OE1 GLU A 34 -10.855 -3.031 -30.533 1.00 0.00 O ATOM 563 OE2 GLU A 34 -11.847 -4.793 -31.276 1.00 0.00 O1- ATOM 0 H GLU A 34 -13.587 -0.362 -32.149 1.00 0.00 H new ATOM 0 HA GLU A 34 -15.190 -1.389 -30.076 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.182 -1.031 -30.413 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.878 -1.832 -29.017 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.956 -3.524 -30.442 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.496 -2.662 -31.896 1.00 0.00 H new ATOM 570 N ALA A 35 -13.641 1.441 -29.423 1.00 0.00 N ATOM 571 CA ALA A 35 -13.586 2.549 -28.478 1.00 0.00 C ATOM 572 C ALA A 35 -14.985 3.105 -28.227 1.00 0.00 C ATOM 573 O ALA A 35 -15.337 3.438 -27.095 1.00 0.00 O ATOM 574 CB ALA A 35 -12.683 3.657 -29.020 1.00 0.00 C ATOM 0 H ALA A 35 -13.115 1.589 -30.284 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.178 2.180 -27.537 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.649 4.480 -28.306 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.677 3.265 -29.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.078 4.017 -29.970 1.00 0.00 H new ATOM 580 N GLU A 36 -15.777 3.198 -29.290 1.00 0.00 N ATOM 581 CA GLU A 36 -17.137 3.712 -29.174 1.00 0.00 C ATOM 582 C GLU A 36 -17.966 2.815 -28.261 1.00 0.00 C ATOM 583 O GLU A 36 -18.734 3.298 -27.428 1.00 0.00 O ATOM 584 CB GLU A 36 -17.786 3.786 -30.559 1.00 0.00 C ATOM 585 CG GLU A 36 -19.191 4.382 -30.444 1.00 0.00 C ATOM 586 CD GLU A 36 -19.813 4.522 -31.829 1.00 0.00 C ATOM 587 OE1 GLU A 36 -19.153 4.163 -32.790 1.00 0.00 O ATOM 588 OE2 GLU A 36 -20.938 4.986 -31.908 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.504 2.927 -30.234 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.098 4.712 -28.742 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.176 4.397 -31.224 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.839 2.790 -30.999 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.816 3.744 -29.819 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.143 5.356 -29.958 1.00 0.00 H new ATOM 595 N ARG A 37 -17.804 1.505 -28.424 1.00 0.00 N ATOM 596 CA ARG A 37 -18.542 0.546 -27.610 1.00 0.00 C ATOM 597 C ARG A 37 -18.205 0.728 -26.133 1.00 0.00 C ATOM 598 O ARG A 37 -19.091 0.710 -25.278 1.00 0.00 O ATOM 599 CB ARG A 37 -18.197 -0.880 -28.044 1.00 0.00 C ATOM 600 CG ARG A 37 -19.002 -1.882 -27.211 1.00 0.00 C ATOM 601 CD ARG A 37 -18.771 -3.294 -27.749 1.00 0.00 C ATOM 602 NE ARG A 37 -17.369 -3.669 -27.599 1.00 0.00 N ATOM 603 CZ ARG A 37 -16.894 -4.787 -28.140 1.00 0.00 C ATOM 604 NH1 ARG A 37 -15.636 -5.101 -27.990 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.686 -5.570 -28.821 1.00 0.00 N ATOM 0 H ARG A 37 -17.173 1.086 -29.107 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.609 0.720 -27.751 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.419 -1.012 -29.103 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.130 -1.061 -27.917 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.701 -1.826 -26.165 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -20.063 -1.635 -27.251 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.403 -4.002 -27.214 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -19.057 -3.342 -28.800 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.742 -3.063 -27.070 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.018 -4.489 -27.458 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.271 -5.959 -28.405 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.669 -5.324 -28.938 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.322 -6.428 -29.236 1.00 0.00 H new ATOM 619 N LYS A 38 -16.921 0.904 -25.841 1.00 0.00 N ATOM 620 CA LYS A 38 -16.479 1.088 -24.464 1.00 0.00 C ATOM 621 C LYS A 38 -17.120 2.331 -23.857 1.00 0.00 C ATOM 622 O LYS A 38 -17.582 2.308 -22.716 1.00 0.00 O ATOM 623 CB LYS A 38 -14.955 1.221 -24.418 1.00 0.00 C ATOM 624 CG LYS A 38 -14.504 1.397 -22.962 1.00 0.00 C ATOM 625 CD LYS A 38 -12.980 1.240 -22.844 1.00 0.00 C ATOM 626 CE LYS A 38 -12.269 2.484 -23.387 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.686 3.678 -22.599 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.173 0.923 -26.534 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.784 0.217 -23.884 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.488 0.336 -24.851 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.635 2.075 -25.015 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.803 2.381 -22.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.001 0.660 -22.330 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.704 1.082 -21.801 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.655 0.358 -23.396 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.188 2.354 -23.326 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.514 2.626 -24.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.923 4.385 -22.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.545 4.088 -23.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.881 3.395 -21.617 1.00 0.00 H new ATOM 641 N ALA A 39 -17.143 3.415 -24.624 1.00 0.00 N ATOM 642 CA ALA A 39 -17.731 4.663 -24.150 1.00 0.00 C ATOM 643 C ALA A 39 -19.211 4.471 -23.836 1.00 0.00 C ATOM 644 O ALA A 39 -19.719 4.999 -22.846 1.00 0.00 O ATOM 645 CB ALA A 39 -17.569 5.753 -25.210 1.00 0.00 C ATOM 0 H ALA A 39 -16.764 3.456 -25.570 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.214 4.964 -23.239 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.011 6.681 -24.848 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.509 5.910 -25.412 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.071 5.446 -26.127 1.00 0.00 H new ATOM 651 N LEU A 40 -19.897 3.713 -24.685 1.00 0.00 N ATOM 652 CA LEU A 40 -21.320 3.458 -24.487 1.00 0.00 C ATOM 653 C LEU A 40 -21.549 2.732 -23.165 1.00 0.00 C ATOM 654 O LEU A 40 -22.456 3.075 -22.406 1.00 0.00 O ATOM 655 CB LEU A 40 -21.861 2.617 -25.651 1.00 0.00 C ATOM 656 CG LEU A 40 -23.357 2.321 -25.458 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.156 3.633 -25.399 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.849 1.473 -26.637 1.00 0.00 C ATOM 0 H LEU A 40 -19.495 3.268 -25.510 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.850 4.410 -24.456 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.708 3.147 -26.591 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.306 1.681 -25.719 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.502 1.782 -24.522 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.214 3.409 -25.262 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.802 4.237 -24.564 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.019 4.184 -26.329 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.910 1.256 -26.512 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.698 2.021 -27.567 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.289 0.538 -26.672 1.00 0.00 H new ATOM 670 N GLU A 41 -20.722 1.728 -22.895 1.00 0.00 N ATOM 671 CA GLU A 41 -20.844 0.960 -21.662 1.00 0.00 C ATOM 672 C GLU A 41 -20.633 1.869 -20.454 1.00 0.00 C ATOM 673 O GLU A 41 -21.356 1.776 -19.462 1.00 0.00 O ATOM 674 CB GLU A 41 -19.810 -0.174 -21.654 1.00 0.00 C ATOM 675 CG GLU A 41 -19.947 -1.014 -20.376 1.00 0.00 C ATOM 676 CD GLU A 41 -21.320 -1.676 -20.326 1.00 0.00 C ATOM 677 OE1 GLU A 41 -21.933 -1.804 -21.373 1.00 0.00 O ATOM 678 OE2 GLU A 41 -21.738 -2.046 -19.242 1.00 0.00 O1- ATOM 0 H GLU A 41 -19.965 1.428 -23.509 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.845 0.532 -21.607 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -19.949 -0.808 -22.530 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.804 0.242 -21.718 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.167 -1.775 -20.347 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -19.808 -0.381 -19.499 1.00 0.00 H new ATOM 685 N ASP A 42 -19.639 2.746 -20.547 1.00 0.00 N ATOM 686 CA ASP A 42 -19.343 3.667 -19.456 1.00 0.00 C ATOM 687 C ASP A 42 -20.538 4.575 -19.181 1.00 0.00 C ATOM 688 O ASP A 42 -20.899 4.810 -18.028 1.00 0.00 O ATOM 689 CB ASP A 42 -18.123 4.520 -19.808 1.00 0.00 C ATOM 690 CG ASP A 42 -17.760 5.423 -18.634 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.526 5.464 -17.685 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.722 6.060 -18.700 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.029 2.838 -21.359 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.131 3.082 -18.561 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.279 3.877 -20.057 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.334 5.124 -20.690 1.00 0.00 H new ATOM 697 N LYS A 43 -21.150 5.078 -20.249 1.00 0.00 N ATOM 698 CA LYS A 43 -22.309 5.954 -20.108 1.00 0.00 C ATOM 699 C LYS A 43 -23.466 5.211 -19.449 1.00 0.00 C ATOM 700 O LYS A 43 -24.179 5.768 -18.614 1.00 0.00 O ATOM 701 CB LYS A 43 -22.751 6.487 -21.476 1.00 0.00 C ATOM 702 CG LYS A 43 -21.729 7.503 -21.999 1.00 0.00 C ATOM 703 CD LYS A 43 -22.187 8.031 -23.360 1.00 0.00 C ATOM 704 CE LYS A 43 -21.206 9.098 -23.850 1.00 0.00 C ATOM 705 NZ LYS A 43 -19.861 8.486 -24.043 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.867 4.897 -21.212 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.022 6.794 -19.476 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.850 5.662 -22.182 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.732 6.955 -21.393 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.625 8.327 -21.293 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.749 7.035 -22.089 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.241 7.214 -24.079 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.189 8.452 -23.280 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.559 9.529 -24.787 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.147 9.912 -23.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -19.289 9.094 -24.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -19.389 8.388 -23.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -19.966 7.548 -24.480 1.00 0.00 H new ATOM 719 N LEU A 44 -23.643 3.949 -19.825 1.00 0.00 N ATOM 720 CA LEU A 44 -24.715 3.137 -19.256 1.00 0.00 C ATOM 721 C LEU A 44 -24.499 2.944 -17.759 1.00 0.00 C ATOM 722 O LEU A 44 -25.449 2.977 -16.976 1.00 0.00 O ATOM 723 CB LEU A 44 -24.777 1.768 -19.947 1.00 0.00 C ATOM 724 CG LEU A 44 -25.295 1.910 -21.390 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.114 0.572 -22.116 1.00 0.00 C ATOM 726 CD2 LEU A 44 -26.788 2.302 -21.395 1.00 0.00 C ATOM 0 H LEU A 44 -23.065 3.469 -20.515 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.658 3.659 -19.416 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.786 1.313 -19.954 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.430 1.101 -19.385 1.00 0.00 H new ATOM 0 HG LEU A 44 -24.731 2.693 -21.897 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.478 0.661 -23.140 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.057 0.305 -22.129 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -25.678 -0.203 -21.597 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.136 2.398 -22.424 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.368 1.532 -20.886 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -26.916 3.253 -20.879 1.00 0.00 H new ATOM 738 N ALA A 45 -23.246 2.740 -17.368 1.00 0.00 N ATOM 739 CA ALA A 45 -22.917 2.543 -15.962 1.00 0.00 C ATOM 740 C ALA A 45 -23.300 3.772 -15.144 1.00 0.00 C ATOM 741 O ALA A 45 -23.805 3.654 -14.028 1.00 0.00 O ATOM 742 CB ALA A 45 -21.420 2.271 -15.808 1.00 0.00 C ATOM 0 H ALA A 45 -22.446 2.707 -18.000 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.481 1.686 -15.594 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.183 2.125 -14.754 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.154 1.374 -16.367 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.855 3.120 -16.193 1.00 0.00 H new ATOM 748 N ASP A 46 -23.054 4.951 -15.707 1.00 0.00 N ATOM 749 CA ASP A 46 -23.378 6.196 -15.021 1.00 0.00 C ATOM 750 C ASP A 46 -24.877 6.285 -14.750 1.00 0.00 C ATOM 751 O ASP A 46 -25.299 6.679 -13.663 1.00 0.00 O ATOM 752 CB ASP A 46 -22.939 7.390 -15.871 1.00 0.00 C ATOM 753 CG ASP A 46 -23.196 8.690 -15.117 1.00 0.00 C ATOM 754 OD1 ASP A 46 -23.820 8.630 -14.070 1.00 0.00 O ATOM 755 OD2 ASP A 46 -22.765 9.725 -15.597 1.00 0.00 O1- ATOM 0 H ASP A 46 -22.635 5.070 -16.629 1.00 0.00 H new ATOM 0 HA ASP A 46 -22.847 6.213 -14.069 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -21.880 7.304 -16.114 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -23.483 7.394 -16.815 1.00 0.00 H new ATOM 760 N LYS A 47 -25.675 5.917 -15.747 1.00 0.00 N ATOM 761 CA LYS A 47 -27.126 5.959 -15.605 1.00 0.00 C ATOM 762 C LYS A 47 -27.575 5.040 -14.473 1.00 0.00 C ATOM 763 O LYS A 47 -28.421 5.411 -13.659 1.00 0.00 O ATOM 764 CB LYS A 47 -27.789 5.530 -16.919 1.00 0.00 C ATOM 765 CG LYS A 47 -29.314 5.613 -16.788 1.00 0.00 C ATOM 766 CD LYS A 47 -29.961 5.219 -18.118 1.00 0.00 C ATOM 767 CE LYS A 47 -31.483 5.295 -17.988 1.00 0.00 C ATOM 768 NZ LYS A 47 -32.112 4.921 -19.286 1.00 0.00 N1+ ATOM 0 H LYS A 47 -25.345 5.589 -16.655 1.00 0.00 H new ATOM 0 HA LYS A 47 -27.426 6.979 -15.367 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -27.450 6.171 -17.733 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -27.492 4.512 -17.170 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -29.658 4.951 -15.993 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -29.612 6.624 -16.512 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -29.620 5.884 -18.912 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -29.659 4.209 -18.396 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -31.825 4.625 -17.199 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -31.784 6.303 -17.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -33.147 4.973 -19.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -31.795 5.577 -20.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -31.834 3.951 -19.540 1.00 0.00 H new ATOM 782 N GLN A 48 -27.002 3.842 -14.428 1.00 0.00 N ATOM 783 CA GLN A 48 -27.350 2.876 -13.389 1.00 0.00 C ATOM 784 C GLN A 48 -26.616 3.200 -12.092 1.00 0.00 C ATOM 785 O GLN A 48 -25.451 3.599 -12.110 1.00 0.00 O ATOM 786 CB GLN A 48 -26.986 1.464 -13.850 1.00 0.00 C ATOM 787 CG GLN A 48 -27.925 1.036 -14.981 1.00 0.00 C ATOM 788 CD GLN A 48 -27.440 -0.273 -15.594 1.00 0.00 C ATOM 789 OE1 GLN A 48 -26.241 -0.550 -15.599 1.00 0.00 O ATOM 790 NE2 GLN A 48 -28.306 -1.098 -16.117 1.00 0.00 N ATOM 0 H GLN A 48 -26.300 3.517 -15.093 1.00 0.00 H new ATOM 0 HA GLN A 48 -28.423 2.932 -13.207 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -25.952 1.438 -14.193 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -27.063 0.767 -13.016 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -28.938 0.914 -14.597 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -27.965 1.812 -15.745 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -29.299 -0.866 -16.111 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -27.989 -1.975 -16.531 1.00 0.00 H new ATOM 799 N GLU A 49 -27.303 3.026 -10.968 1.00 0.00 N ATOM 800 CA GLU A 49 -26.702 3.303 -9.666 1.00 0.00 C ATOM 801 C GLU A 49 -25.534 2.358 -9.396 1.00 0.00 C ATOM 802 O GLU A 49 -24.505 2.768 -8.860 1.00 0.00 O ATOM 803 CB GLU A 49 -27.745 3.163 -8.553 1.00 0.00 C ATOM 804 CG GLU A 49 -28.736 4.330 -8.617 1.00 0.00 C ATOM 805 CD GLU A 49 -29.885 4.090 -7.644 1.00 0.00 C ATOM 806 OE1 GLU A 49 -30.010 2.972 -7.170 1.00 0.00 O ATOM 807 OE2 GLU A 49 -30.624 5.026 -7.387 1.00 0.00 O1- ATOM 0 H GLU A 49 -28.268 2.697 -10.930 1.00 0.00 H new ATOM 0 HA GLU A 49 -26.330 4.327 -9.680 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -28.276 2.217 -8.658 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -27.252 3.146 -7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -28.229 5.263 -8.371 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -29.122 4.435 -9.631 1.00 0.00 H new ATOM 814 N HIS A 50 -25.700 1.088 -9.768 1.00 0.00 N ATOM 815 CA HIS A 50 -24.653 0.085 -9.560 1.00 0.00 C ATOM 816 C HIS A 50 -24.534 -0.829 -10.776 1.00 0.00 C ATOM 817 O HIS A 50 -25.527 -1.130 -11.438 1.00 0.00 O ATOM 818 CB HIS A 50 -24.977 -0.753 -8.322 1.00 0.00 C ATOM 819 CG HIS A 50 -25.003 0.134 -7.108 1.00 0.00 C ATOM 820 ND1 HIS A 50 -26.124 0.867 -6.751 1.00 0.00 N ATOM 821 CD2 HIS A 50 -24.053 0.418 -6.158 1.00 0.00 C ATOM 822 CE1 HIS A 50 -25.825 1.548 -5.631 1.00 0.00 C ATOM 823 NE2 HIS A 50 -24.574 1.310 -5.227 1.00 0.00 N ATOM 0 H HIS A 50 -26.545 0.730 -10.213 1.00 0.00 H new ATOM 0 HA HIS A 50 -23.704 0.602 -9.415 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -25.941 -1.246 -8.446 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -24.231 -1.538 -8.196 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -23.053 0.010 -6.137 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -26.512 2.207 -5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -24.102 1.699 -4.411 1.00 0.00 H new ATOM 831 N LEU A 51 -23.314 -1.277 -11.054 1.00 0.00 N ATOM 832 CA LEU A 51 -23.077 -2.168 -12.185 1.00 0.00 C ATOM 833 C LEU A 51 -23.794 -3.498 -11.972 1.00 0.00 C ATOM 834 O LEU A 51 -24.350 -4.072 -12.907 1.00 0.00 O ATOM 835 CB LEU A 51 -21.574 -2.419 -12.365 1.00 0.00 C ATOM 836 CG LEU A 51 -20.871 -1.149 -12.879 1.00 0.00 C ATOM 837 CD1 LEU A 51 -19.355 -1.363 -12.815 1.00 0.00 C ATOM 838 CD2 LEU A 51 -21.289 -0.849 -14.335 1.00 0.00 C ATOM 0 H LEU A 51 -22.480 -1.040 -10.517 1.00 0.00 H new ATOM 0 HA LEU A 51 -23.468 -1.690 -13.083 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -21.135 -2.726 -11.416 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -21.418 -3.237 -13.068 1.00 0.00 H new ATOM 0 HG LEU A 51 -21.159 -0.303 -12.256 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -18.846 -0.470 -13.177 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -19.058 -1.558 -11.784 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -19.081 -2.214 -13.438 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -20.782 0.052 -14.681 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -21.013 -1.688 -14.973 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -22.368 -0.698 -14.380 1.00 0.00 H new ATOM 850 N ASP A 52 -23.775 -3.980 -10.733 1.00 0.00 N ATOM 851 CA ASP A 52 -24.424 -5.244 -10.403 1.00 0.00 C ATOM 852 C ASP A 52 -25.922 -5.165 -10.677 1.00 0.00 C ATOM 853 O ASP A 52 -26.525 -6.120 -11.164 1.00 0.00 O ATOM 854 CB ASP A 52 -24.190 -5.581 -8.929 1.00 0.00 C ATOM 855 CG ASP A 52 -22.735 -5.979 -8.709 1.00 0.00 C ATOM 856 OD1 ASP A 52 -22.052 -6.220 -9.691 1.00 0.00 O ATOM 857 OD2 ASP A 52 -22.324 -6.037 -7.562 1.00 0.00 O1- ATOM 0 H ASP A 52 -23.320 -3.518 -9.946 1.00 0.00 H new ATOM 0 HA ASP A 52 -23.993 -6.026 -11.028 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -24.438 -4.721 -8.307 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -24.848 -6.395 -8.625 1.00 0.00 H new ATOM 862 N GLY A 53 -26.517 -4.020 -10.360 1.00 0.00 N ATOM 863 CA GLY A 53 -27.946 -3.825 -10.577 1.00 0.00 C ATOM 864 C GLY A 53 -28.286 -3.897 -12.064 1.00 0.00 C ATOM 865 O GLY A 53 -29.437 -4.131 -12.433 1.00 0.00 O ATOM 0 H GLY A 53 -26.036 -3.217 -9.954 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -28.507 -4.585 -10.034 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -28.250 -2.858 -10.177 1.00 0.00 H new ATOM 869 N ALA A 54 -27.281 -3.691 -12.912 1.00 0.00 N ATOM 870 CA ALA A 54 -27.492 -3.731 -14.354 1.00 0.00 C ATOM 871 C ALA A 54 -27.995 -5.107 -14.790 1.00 0.00 C ATOM 872 O ALA A 54 -28.867 -5.213 -15.652 1.00 0.00 O ATOM 873 CB ALA A 54 -26.184 -3.408 -15.081 1.00 0.00 C ATOM 0 H ALA A 54 -26.321 -3.496 -12.627 1.00 0.00 H new ATOM 0 HA ALA A 54 -28.246 -2.987 -14.612 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -26.349 -3.440 -16.158 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -25.845 -2.412 -14.795 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -25.425 -4.142 -14.808 1.00 0.00 H new ATOM 879 N LEU A 55 -27.438 -6.154 -14.191 1.00 0.00 N ATOM 880 CA LEU A 55 -27.839 -7.515 -14.531 1.00 0.00 C ATOM 881 C LEU A 55 -27.680 -7.758 -16.029 1.00 0.00 C ATOM 882 O LEU A 55 -28.379 -8.589 -16.611 1.00 0.00 O ATOM 883 CB LEU A 55 -29.299 -7.749 -14.131 1.00 0.00 C ATOM 884 CG LEU A 55 -29.485 -7.484 -12.631 1.00 0.00 C ATOM 885 CD1 LEU A 55 -30.967 -7.646 -12.276 1.00 0.00 C ATOM 886 CD2 LEU A 55 -28.647 -8.482 -11.810 1.00 0.00 C ATOM 0 H LEU A 55 -26.715 -6.089 -13.475 1.00 0.00 H new ATOM 0 HA LEU A 55 -27.198 -8.208 -13.987 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -29.951 -7.093 -14.707 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -29.589 -8.773 -14.366 1.00 0.00 H new ATOM 0 HG LEU A 55 -29.155 -6.471 -12.398 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -31.109 -7.459 -11.211 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -31.559 -6.934 -12.851 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -31.289 -8.660 -12.513 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -28.786 -8.286 -10.747 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -28.968 -9.499 -12.036 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -27.593 -8.369 -12.065 1.00 0.00 H new ATOM 898 N ARG A 56 -26.758 -7.028 -16.648 1.00 0.00 N ATOM 899 CA ARG A 56 -26.517 -7.173 -18.080 1.00 0.00 C ATOM 900 C ARG A 56 -27.799 -6.890 -18.860 1.00 0.00 C ATOM 901 O ARG A 56 -28.020 -7.454 -19.932 1.00 0.00 O ATOM 902 CB ARG A 56 -26.046 -8.597 -18.390 1.00 0.00 C ATOM 903 CG ARG A 56 -24.940 -9.028 -17.414 1.00 0.00 C ATOM 904 CD ARG A 56 -23.804 -7.999 -17.393 1.00 0.00 C ATOM 905 NE ARG A 56 -23.353 -7.715 -18.751 1.00 0.00 N ATOM 906 CZ ARG A 56 -22.479 -6.744 -18.995 1.00 0.00 C ATOM 907 NH1 ARG A 56 -22.089 -6.509 -20.219 1.00 0.00 N1+ ATOM 908 NH2 ARG A 56 -22.010 -6.025 -18.011 1.00 0.00 N ATOM 0 H ARG A 56 -26.169 -6.335 -16.185 1.00 0.00 H new ATOM 0 HA ARG A 56 -25.747 -6.461 -18.376 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -26.887 -9.287 -18.321 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -25.675 -8.648 -19.414 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -25.355 -9.139 -16.412 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -24.549 -10.002 -17.707 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -24.145 -7.080 -16.916 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -22.973 -8.377 -16.798 1.00 0.00 H new ATOM 0 HE ARG A 56 -23.714 -8.271 -19.526 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -22.455 -7.071 -20.988 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -21.418 -5.764 -20.406 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -22.314 -6.209 -17.055 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -21.339 -5.280 -18.198 1.00 0.00 H new ATOM 922 N TYR A 57 -28.643 -6.013 -18.319 1.00 0.00 N ATOM 923 CA TYR A 57 -29.896 -5.669 -18.979 1.00 0.00 C ATOM 924 C TYR A 57 -30.455 -4.365 -18.416 1.00 0.00 C ATOM 925 O TYR A 57 -31.040 -3.615 -19.181 1.00 0.00 O ATOM 926 CB TYR A 57 -30.914 -6.795 -18.782 1.00 0.00 C ATOM 927 CG TYR A 57 -32.244 -6.389 -19.376 1.00 0.00 C ATOM 928 CD1 TYR A 57 -32.440 -6.449 -20.761 1.00 0.00 C ATOM 929 CD2 TYR A 57 -33.281 -5.952 -18.542 1.00 0.00 C ATOM 930 CE1 TYR A 57 -33.670 -6.073 -21.312 1.00 0.00 C ATOM 931 CE2 TYR A 57 -34.512 -5.575 -19.093 1.00 0.00 C ATOM 932 CZ TYR A 57 -34.706 -5.635 -20.479 1.00 0.00 C ATOM 933 OH TYR A 57 -35.919 -5.264 -21.021 1.00 0.00 O ATOM 934 OXT TYR A 57 -30.291 -4.137 -17.229 1.00 0.00 O ATOM 0 H TYR A 57 -28.482 -5.533 -17.434 1.00 0.00 H new ATOM 0 HA TYR A 57 -29.704 -5.538 -20.044 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -30.556 -7.709 -19.257 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -31.030 -7.012 -17.720 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -31.641 -6.786 -21.405 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -33.131 -5.906 -17.473 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -33.820 -6.121 -22.380 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -35.311 -5.238 -18.450 1.00 0.00 H new ATOM 0 HH TYR A 57 -36.527 -4.987 -20.304 1.00 0.00 H new TER 944 TYR A 57