USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 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= 0.879 F(o=-9.8!,f=1.4) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 163:sc= 0.473! (180deg=-1.26!) USER MOD Single : A 1 GLY N :NH3+ -165:sc= -0.0914 (180deg=-0.392) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 155:sc= -0.15 (180deg=-0.906) USER MOD Single : A 4 THR OG1 : rot -11:sc= -0.349 USER MOD Single : A 6 GLN : amide:sc= -0.319 K(o=-0.32,f=-2.3!) USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= -0.094 (180deg=-2.5!) USER MOD Single : A 14 ASN : amide:sc= -0.0581 K(o=-0.058,f=-2!) USER MOD Single : A 16 LYS NZ :NH3+ 179:sc= -2.57 (180deg=-2.57) USER MOD Single : A 18 ASN : amide:sc= -1.54! C(o=-1.5!,f=-8.9!) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= -0.0667 (180deg=-0.445) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-0.92) USER MOD Single : A 31 HIS : no HE2:sc= 0.411 K(o=0.41,f=-9.8!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -160:sc= -0.0418 (180deg=-0.503) USER MOD Single : A 48 GLN : amide:sc= -0.235 X(o=-0.24,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.549 X(o=-0.55,f=-0.48) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.831 -28.973 -5.094 1.00 0.00 N ATOM 2 CA GLY A 1 -3.686 -27.831 -4.146 1.00 0.00 C ATOM 3 C GLY A 1 -4.894 -26.910 -4.269 1.00 0.00 C ATOM 4 O GLY A 1 -5.252 -26.209 -3.322 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.156 -29.722 -4.841 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.800 -29.347 -5.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.639 -28.647 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.601 -28.201 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.771 -27.279 -4.362 1.00 0.00 H new ATOM 10 N SER A 2 -5.518 -26.915 -5.442 1.00 0.00 N ATOM 11 CA SER A 2 -6.687 -26.075 -5.678 1.00 0.00 C ATOM 12 C SER A 2 -7.835 -26.486 -4.763 1.00 0.00 C ATOM 13 O SER A 2 -8.734 -25.692 -4.484 1.00 0.00 O ATOM 14 CB SER A 2 -7.128 -26.192 -7.137 1.00 0.00 C ATOM 15 OG SER A 2 -7.552 -27.525 -7.394 1.00 0.00 O ATOM 0 H SER A 2 -5.237 -27.487 -6.239 1.00 0.00 H new ATOM 0 HA SER A 2 -6.418 -25.041 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.940 -25.494 -7.341 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.305 -25.926 -7.800 1.00 0.00 H new ATOM 0 HG SER A 2 -7.837 -27.603 -8.328 1.00 0.00 H new ATOM 21 N LYS A 3 -7.799 -27.730 -4.298 1.00 0.00 N ATOM 22 CA LYS A 3 -8.842 -28.235 -3.413 1.00 0.00 C ATOM 23 C LYS A 3 -8.900 -27.413 -2.130 1.00 0.00 C ATOM 24 O LYS A 3 -9.979 -27.048 -1.663 1.00 0.00 O ATOM 25 CB LYS A 3 -8.573 -29.703 -3.073 1.00 0.00 C ATOM 26 CG LYS A 3 -9.688 -30.224 -2.157 1.00 0.00 C ATOM 27 CD LYS A 3 -9.623 -31.755 -2.041 1.00 0.00 C ATOM 28 CE LYS A 3 -8.450 -32.177 -1.148 1.00 0.00 C ATOM 29 NZ LYS A 3 -8.634 -31.605 0.216 1.00 0.00 N1+ ATOM 0 H LYS A 3 -7.065 -28.403 -4.517 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.800 -28.152 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.529 -30.297 -3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.606 -29.803 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.593 -29.775 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.659 -29.925 -2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.557 -32.134 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.511 -32.196 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.393 -33.264 -1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.510 -31.830 -1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.126 -32.191 0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.258 -30.636 0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.647 -31.589 0.452 1.00 0.00 H new ATOM 43 N THR A 4 -7.731 -27.119 -1.567 1.00 0.00 N ATOM 44 CA THR A 4 -7.657 -26.334 -0.341 1.00 0.00 C ATOM 45 C THR A 4 -7.802 -24.842 -0.647 1.00 0.00 C ATOM 46 O THR A 4 -7.593 -24.408 -1.780 1.00 0.00 O ATOM 47 CB THR A 4 -6.327 -26.608 0.367 1.00 0.00 C ATOM 48 OG1 THR A 4 -5.256 -26.331 -0.521 1.00 0.00 O ATOM 49 CG2 THR A 4 -6.258 -28.072 0.818 1.00 0.00 C ATOM 0 H THR A 4 -6.827 -27.411 -1.939 1.00 0.00 H new ATOM 0 HA THR A 4 -8.477 -26.626 0.315 1.00 0.00 H new ATOM 0 HB THR A 4 -6.251 -25.966 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.607 -26.207 -1.428 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.308 -28.254 1.320 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.077 -28.280 1.506 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.340 -28.725 -0.051 1.00 0.00 H new ATOM 57 N ILE A 5 -8.185 -24.070 0.367 1.00 0.00 N ATOM 58 CA ILE A 5 -8.386 -22.632 0.199 1.00 0.00 C ATOM 59 C ILE A 5 -7.086 -21.919 -0.188 1.00 0.00 C ATOM 60 O ILE A 5 -7.076 -21.097 -1.102 1.00 0.00 O ATOM 61 CB ILE A 5 -8.942 -22.037 1.498 1.00 0.00 C ATOM 62 CG1 ILE A 5 -10.350 -22.586 1.740 1.00 0.00 C ATOM 63 CG2 ILE A 5 -9.018 -20.511 1.378 1.00 0.00 C ATOM 64 CD1 ILE A 5 -10.803 -22.227 3.157 1.00 0.00 C ATOM 0 H ILE A 5 -8.362 -24.414 1.311 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.098 -22.483 -0.612 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.287 -22.306 2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.044 -22.171 1.009 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.357 -23.668 1.608 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.414 -20.093 2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.021 -20.110 1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.674 -20.243 0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.806 -22.618 3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.115 -22.663 3.881 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.812 -21.143 3.273 1.00 0.00 H new ATOM 76 N GLN A 6 -5.998 -22.232 0.511 1.00 0.00 N ATOM 77 CA GLN A 6 -4.708 -21.606 0.226 1.00 0.00 C ATOM 78 C GLN A 6 -4.847 -20.088 0.091 1.00 0.00 C ATOM 79 O GLN A 6 -4.147 -19.460 -0.704 1.00 0.00 O ATOM 80 CB GLN A 6 -4.123 -22.191 -1.056 1.00 0.00 C ATOM 81 CG GLN A 6 -3.668 -23.625 -0.797 1.00 0.00 C ATOM 82 CD GLN A 6 -3.290 -24.300 -2.111 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.831 -23.960 -3.163 1.00 0.00 O ATOM 84 NE2 GLN A 6 -2.388 -25.243 -2.114 1.00 0.00 N ATOM 0 H GLN A 6 -5.982 -22.910 1.273 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.037 -21.811 1.060 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.869 -22.172 -1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.282 -21.586 -1.394 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.814 -23.627 -0.119 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.465 -24.185 -0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.941 -25.524 -1.241 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.130 -25.699 -2.989 1.00 0.00 H new ATOM 93 N GLU A 7 -5.742 -19.507 0.883 1.00 0.00 N ATOM 94 CA GLU A 7 -5.959 -18.062 0.864 1.00 0.00 C ATOM 95 C GLU A 7 -6.086 -17.523 -0.562 1.00 0.00 C ATOM 96 O GLU A 7 -5.717 -16.380 -0.829 1.00 0.00 O ATOM 97 CB GLU A 7 -4.799 -17.355 1.569 1.00 0.00 C ATOM 98 CG GLU A 7 -4.688 -17.860 3.009 1.00 0.00 C ATOM 99 CD GLU A 7 -5.925 -17.452 3.802 1.00 0.00 C ATOM 100 OE1 GLU A 7 -6.597 -16.527 3.379 1.00 0.00 O ATOM 101 OE2 GLU A 7 -6.181 -18.072 4.822 1.00 0.00 O1- ATOM 0 H GLU A 7 -6.329 -20.013 1.546 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.895 -17.864 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.867 -17.542 1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.959 -16.277 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.583 -18.945 3.015 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.794 -17.451 3.479 1.00 0.00 H new ATOM 108 N LYS A 8 -6.621 -18.333 -1.472 1.00 0.00 N ATOM 109 CA LYS A 8 -6.795 -17.884 -2.854 1.00 0.00 C ATOM 110 C LYS A 8 -7.772 -16.715 -2.918 1.00 0.00 C ATOM 111 O LYS A 8 -7.573 -15.769 -3.680 1.00 0.00 O ATOM 112 CB LYS A 8 -7.302 -19.027 -3.742 1.00 0.00 C ATOM 113 CG LYS A 8 -6.175 -20.040 -3.986 1.00 0.00 C ATOM 114 CD LYS A 8 -6.606 -21.076 -5.035 1.00 0.00 C ATOM 115 CE LYS A 8 -7.649 -22.033 -4.447 1.00 0.00 C ATOM 116 NZ LYS A 8 -7.903 -23.137 -5.415 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.936 -19.285 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.822 -17.558 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.149 -19.520 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.658 -18.630 -4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.278 -19.521 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.920 -20.542 -3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.020 -20.569 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.738 -21.640 -5.376 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.294 -22.439 -3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.575 -21.497 -4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.132 -24.008 -4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.701 -22.881 -6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.054 -23.293 -5.994 1.00 0.00 H new ATOM 130 N GLU A 9 -8.828 -16.787 -2.114 1.00 0.00 N ATOM 131 CA GLU A 9 -9.829 -15.723 -2.092 1.00 0.00 C ATOM 132 C GLU A 9 -9.204 -14.415 -1.617 1.00 0.00 C ATOM 133 O GLU A 9 -9.508 -13.346 -2.142 1.00 0.00 O ATOM 134 CB GLU A 9 -10.996 -16.100 -1.165 1.00 0.00 C ATOM 135 CG GLU A 9 -11.840 -17.232 -1.776 1.00 0.00 C ATOM 136 CD GLU A 9 -12.454 -16.789 -3.101 1.00 0.00 C ATOM 137 OE1 GLU A 9 -13.032 -15.715 -3.134 1.00 0.00 O ATOM 138 OE2 GLU A 9 -12.336 -17.531 -4.063 1.00 0.00 O1- ATOM 0 H GLU A 9 -9.013 -17.561 -1.476 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.207 -15.592 -3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.609 -16.413 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -11.624 -15.226 -0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.217 -18.113 -1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -12.629 -17.520 -1.082 1.00 0.00 H new ATOM 145 N GLN A 10 -8.333 -14.504 -0.621 1.00 0.00 N ATOM 146 CA GLN A 10 -7.676 -13.315 -0.093 1.00 0.00 C ATOM 147 C GLN A 10 -6.789 -12.673 -1.157 1.00 0.00 C ATOM 148 O GLN A 10 -6.739 -11.449 -1.284 1.00 0.00 O ATOM 149 CB GLN A 10 -6.829 -13.688 1.129 1.00 0.00 C ATOM 150 CG GLN A 10 -6.256 -12.424 1.784 1.00 0.00 C ATOM 151 CD GLN A 10 -7.383 -11.540 2.309 1.00 0.00 C ATOM 152 OE1 GLN A 10 -7.468 -10.301 1.908 1.00 0.00 O flip ATOM 153 NE2 GLN A 10 -8.208 -11.990 3.104 1.00 0.00 N flip ATOM 0 H GLN A 10 -8.067 -15.377 -0.166 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.442 -12.598 0.201 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.438 -14.235 1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.017 -14.351 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.591 -12.700 2.602 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.658 -11.870 1.060 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.140 -12.959 3.416 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.960 -11.394 3.451 1.00 0.00 H new ATOM 162 N GLU A 11 -6.079 -13.508 -1.910 1.00 0.00 N ATOM 163 CA GLU A 11 -5.181 -13.017 -2.952 1.00 0.00 C ATOM 164 C GLU A 11 -5.950 -12.265 -4.038 1.00 0.00 C ATOM 165 O GLU A 11 -5.522 -11.199 -4.481 1.00 0.00 O ATOM 166 CB GLU A 11 -4.421 -14.198 -3.572 1.00 0.00 C ATOM 167 CG GLU A 11 -3.445 -13.704 -4.649 1.00 0.00 C ATOM 168 CD GLU A 11 -2.398 -12.784 -4.029 1.00 0.00 C ATOM 169 OE1 GLU A 11 -2.201 -12.867 -2.828 1.00 0.00 O ATOM 170 OE2 GLU A 11 -1.808 -12.010 -4.764 1.00 0.00 O1- ATOM 0 H GLU A 11 -6.107 -14.524 -1.819 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.475 -12.322 -2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.874 -14.734 -2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.128 -14.903 -4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.956 -14.554 -5.125 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.991 -13.173 -5.429 1.00 0.00 H new ATOM 177 N LEU A 12 -7.078 -12.829 -4.477 1.00 0.00 N ATOM 178 CA LEU A 12 -7.892 -12.204 -5.530 1.00 0.00 C ATOM 179 C LEU A 12 -9.292 -11.881 -5.020 1.00 0.00 C ATOM 180 O LEU A 12 -9.922 -12.694 -4.347 1.00 0.00 O ATOM 181 CB LEU A 12 -8.001 -13.153 -6.726 1.00 0.00 C ATOM 182 CG LEU A 12 -6.603 -13.507 -7.248 1.00 0.00 C ATOM 183 CD1 LEU A 12 -6.737 -14.504 -8.403 1.00 0.00 C ATOM 184 CD2 LEU A 12 -5.883 -12.238 -7.740 1.00 0.00 C ATOM 0 H LEU A 12 -7.449 -13.711 -4.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.406 -11.276 -5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.529 -14.061 -6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.586 -12.686 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.019 -13.951 -6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.747 -14.760 -8.779 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.235 -15.406 -8.049 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.325 -14.056 -9.204 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.892 -12.502 -8.108 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.459 -11.782 -8.545 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.788 -11.531 -6.916 1.00 0.00 H new ATOM 196 N LYS A 13 -9.780 -10.688 -5.361 1.00 0.00 N ATOM 197 CA LYS A 13 -11.117 -10.252 -4.948 1.00 0.00 C ATOM 198 C LYS A 13 -11.901 -9.729 -6.148 1.00 0.00 C ATOM 199 O LYS A 13 -11.321 -9.287 -7.139 1.00 0.00 O ATOM 200 CB LYS A 13 -11.013 -9.159 -3.882 1.00 0.00 C ATOM 201 CG LYS A 13 -10.403 -9.749 -2.608 1.00 0.00 C ATOM 202 CD LYS A 13 -10.330 -8.669 -1.526 1.00 0.00 C ATOM 203 CE LYS A 13 -9.761 -9.273 -0.240 1.00 0.00 C ATOM 204 NZ LYS A 13 -8.368 -9.743 -0.485 1.00 0.00 N1+ ATOM 0 H LYS A 13 -9.271 -10.005 -5.922 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.643 -11.109 -4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.397 -8.337 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.000 -8.748 -3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.005 -10.588 -2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.406 -10.137 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.702 -7.844 -1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.322 -8.258 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.771 -8.531 0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.384 -10.104 0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.884 -9.883 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.392 -10.642 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.855 -9.032 -1.044 1.00 0.00 H new ATOM 218 N ASN A 14 -13.224 -9.794 -6.049 1.00 0.00 N ATOM 219 CA ASN A 14 -14.092 -9.337 -7.129 1.00 0.00 C ATOM 220 C ASN A 14 -13.878 -7.852 -7.410 1.00 0.00 C ATOM 221 O ASN A 14 -13.911 -7.420 -8.563 1.00 0.00 O ATOM 222 CB ASN A 14 -15.556 -9.581 -6.759 1.00 0.00 C ATOM 223 CG ASN A 14 -15.862 -11.074 -6.802 1.00 0.00 C ATOM 224 OD1 ASN A 14 -15.140 -11.839 -7.441 1.00 0.00 O ATOM 225 ND2 ASN A 14 -16.897 -11.537 -6.154 1.00 0.00 N ATOM 0 H ASN A 14 -13.718 -10.158 -5.234 1.00 0.00 H new ATOM 0 HA ASN A 14 -13.842 -9.900 -8.028 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -15.758 -9.188 -5.762 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -16.208 -9.047 -7.450 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -17.108 -12.535 -6.177 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -17.494 -10.901 -5.625 1.00 0.00 H new ATOM 232 N LEU A 15 -13.669 -7.073 -6.355 1.00 0.00 N ATOM 233 CA LEU A 15 -13.465 -5.637 -6.511 1.00 0.00 C ATOM 234 C LEU A 15 -12.248 -5.364 -7.394 1.00 0.00 C ATOM 235 O LEU A 15 -12.305 -4.532 -8.299 1.00 0.00 O ATOM 236 CB LEU A 15 -13.273 -4.989 -5.133 1.00 0.00 C ATOM 237 CG LEU A 15 -13.034 -3.477 -5.272 1.00 0.00 C ATOM 238 CD1 LEU A 15 -14.239 -2.809 -5.956 1.00 0.00 C ATOM 239 CD2 LEU A 15 -12.841 -2.877 -3.874 1.00 0.00 C ATOM 0 H LEU A 15 -13.636 -7.407 -5.392 1.00 0.00 H new ATOM 0 HA LEU A 15 -14.344 -5.206 -6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -14.153 -5.168 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -12.427 -5.451 -4.623 1.00 0.00 H new ATOM 0 HG LEU A 15 -12.146 -3.304 -5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -14.057 -1.738 -6.049 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -14.380 -3.240 -6.947 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -15.135 -2.975 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.670 -1.804 -3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -13.734 -3.056 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.981 -3.344 -3.393 1.00 0.00 H new ATOM 251 N LYS A 16 -11.152 -6.070 -7.133 1.00 0.00 N ATOM 252 CA LYS A 16 -9.937 -5.889 -7.925 1.00 0.00 C ATOM 253 C LYS A 16 -10.043 -6.644 -9.246 1.00 0.00 C ATOM 254 O LYS A 16 -10.642 -7.718 -9.312 1.00 0.00 O ATOM 255 CB LYS A 16 -8.712 -6.386 -7.151 1.00 0.00 C ATOM 256 CG LYS A 16 -8.465 -5.480 -5.937 1.00 0.00 C ATOM 257 CD LYS A 16 -7.094 -5.779 -5.310 1.00 0.00 C ATOM 258 CE LYS A 16 -7.099 -7.146 -4.617 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.172 -7.173 -3.584 1.00 0.00 N1+ ATOM 0 H LYS A 16 -11.078 -6.764 -6.390 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.823 -4.824 -8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.869 -7.414 -6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.836 -6.388 -7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.512 -4.434 -6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.251 -5.632 -5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.324 -5.760 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.842 -5.002 -4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.264 -7.937 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.130 -7.336 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.188 -8.106 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.986 -6.439 -2.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.092 -6.993 -4.034 1.00 0.00 H new ATOM 273 N ASP A 17 -9.457 -6.076 -10.295 1.00 0.00 N ATOM 274 CA ASP A 17 -9.490 -6.705 -11.612 1.00 0.00 C ATOM 275 C ASP A 17 -8.366 -6.163 -12.491 1.00 0.00 C ATOM 276 O ASP A 17 -7.825 -5.088 -12.231 1.00 0.00 O ATOM 277 CB ASP A 17 -10.844 -6.442 -12.281 1.00 0.00 C ATOM 278 CG ASP A 17 -11.080 -7.440 -13.412 1.00 0.00 C ATOM 279 OD1 ASP A 17 -10.243 -8.308 -13.597 1.00 0.00 O ATOM 280 OD2 ASP A 17 -12.095 -7.320 -14.078 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.957 -5.188 -10.261 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.351 -7.779 -11.488 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.643 -6.522 -11.544 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -10.872 -5.425 -12.673 1.00 0.00 H new ATOM 285 N ASN A 18 -8.019 -6.914 -13.533 1.00 0.00 N ATOM 286 CA ASN A 18 -6.956 -6.500 -14.446 1.00 0.00 C ATOM 287 C ASN A 18 -7.506 -5.573 -15.526 1.00 0.00 C ATOM 288 O ASN A 18 -6.775 -5.141 -16.417 1.00 0.00 O ATOM 289 CB ASN A 18 -6.321 -7.732 -15.099 1.00 0.00 C ATOM 290 CG ASN A 18 -7.332 -8.432 -16.004 1.00 0.00 C ATOM 291 OD1 ASN A 18 -8.418 -7.908 -16.250 1.00 0.00 O ATOM 292 ND2 ASN A 18 -7.035 -9.594 -16.517 1.00 0.00 N ATOM 0 H ASN A 18 -8.455 -7.806 -13.766 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.200 -5.961 -13.875 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.448 -7.435 -15.679 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.973 -8.421 -14.330 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.703 -10.070 -17.123 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.134 -10.027 -16.312 1.00 0.00 H new ATOM 299 N VAL A 19 -8.797 -5.270 -15.437 1.00 0.00 N ATOM 300 CA VAL A 19 -9.433 -4.391 -16.411 1.00 0.00 C ATOM 301 C VAL A 19 -8.792 -3.005 -16.372 1.00 0.00 C ATOM 302 O VAL A 19 -8.500 -2.416 -17.412 1.00 0.00 O ATOM 303 CB VAL A 19 -10.933 -4.283 -16.112 1.00 0.00 C ATOM 304 CG1 VAL A 19 -11.566 -3.202 -16.993 1.00 0.00 C ATOM 305 CG2 VAL A 19 -11.605 -5.628 -16.398 1.00 0.00 C ATOM 0 H VAL A 19 -9.419 -5.617 -14.707 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.296 -4.811 -17.407 1.00 0.00 H new ATOM 0 HB VAL A 19 -11.071 -4.017 -15.064 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -12.631 -3.132 -16.774 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -11.090 -2.243 -16.790 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -11.428 -3.461 -18.043 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -12.672 -5.554 -16.186 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.460 -5.891 -17.446 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.162 -6.398 -15.766 1.00 0.00 H new ATOM 315 N GLU A 20 -8.578 -2.493 -15.164 1.00 0.00 N ATOM 316 CA GLU A 20 -7.972 -1.176 -15.001 1.00 0.00 C ATOM 317 C GLU A 20 -6.567 -1.160 -15.594 1.00 0.00 C ATOM 318 O GLU A 20 -6.178 -0.206 -16.268 1.00 0.00 O ATOM 319 CB GLU A 20 -7.911 -0.812 -13.514 1.00 0.00 C ATOM 320 CG GLU A 20 -7.331 0.595 -13.347 1.00 0.00 C ATOM 321 CD GLU A 20 -7.339 0.990 -11.874 1.00 0.00 C ATOM 322 OE1 GLU A 20 -7.777 0.186 -11.068 1.00 0.00 O ATOM 323 OE2 GLU A 20 -6.907 2.090 -11.574 1.00 0.00 O1- ATOM 0 H GLU A 20 -8.813 -2.965 -14.291 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.583 -0.443 -15.527 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.909 -0.858 -13.078 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.296 -1.535 -12.978 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.313 0.626 -13.735 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.915 1.309 -13.927 1.00 0.00 H new ATOM 330 N LEU A 21 -5.812 -2.225 -15.345 1.00 0.00 N ATOM 331 CA LEU A 21 -4.452 -2.322 -15.869 1.00 0.00 C ATOM 332 C LEU A 21 -4.473 -2.354 -17.393 1.00 0.00 C ATOM 333 O LEU A 21 -3.629 -1.742 -18.049 1.00 0.00 O ATOM 334 CB LEU A 21 -3.760 -3.585 -15.339 1.00 0.00 C ATOM 335 CG LEU A 21 -3.451 -3.447 -13.837 1.00 0.00 C ATOM 336 CD1 LEU A 21 -2.989 -4.805 -13.299 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.345 -2.396 -13.606 1.00 0.00 C ATOM 0 H LEU A 21 -6.113 -3.026 -14.790 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.896 -1.446 -15.536 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.398 -4.453 -15.506 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.836 -3.758 -15.891 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.351 -3.122 -13.315 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.767 -4.719 -12.235 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.778 -5.542 -13.447 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.092 -5.122 -13.832 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.140 -2.312 -12.539 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.438 -2.702 -14.127 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.675 -1.430 -13.989 1.00 0.00 H new ATOM 349 N GLU A 22 -5.445 -3.069 -17.951 1.00 0.00 N ATOM 350 CA GLU A 22 -5.568 -3.172 -19.400 1.00 0.00 C ATOM 351 C GLU A 22 -5.818 -1.796 -20.010 1.00 0.00 C ATOM 352 O GLU A 22 -5.242 -1.449 -21.041 1.00 0.00 O ATOM 353 CB GLU A 22 -6.720 -4.115 -19.760 1.00 0.00 C ATOM 354 CG GLU A 22 -6.809 -4.270 -21.280 1.00 0.00 C ATOM 355 CD GLU A 22 -7.907 -5.266 -21.638 1.00 0.00 C ATOM 356 OE1 GLU A 22 -8.535 -5.779 -20.726 1.00 0.00 O ATOM 357 OE2 GLU A 22 -8.105 -5.501 -22.819 1.00 0.00 O1- ATOM 0 H GLU A 22 -6.154 -3.582 -17.426 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.637 -3.571 -19.802 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.564 -5.088 -19.295 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.659 -3.722 -19.370 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.018 -3.305 -21.741 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.853 -4.612 -21.676 1.00 0.00 H new ATOM 364 N ARG A 23 -6.680 -1.017 -19.365 1.00 0.00 N ATOM 365 CA ARG A 23 -6.999 0.320 -19.852 1.00 0.00 C ATOM 366 C ARG A 23 -5.755 1.203 -19.844 1.00 0.00 C ATOM 367 O ARG A 23 -5.537 1.992 -20.763 1.00 0.00 O ATOM 368 CB ARG A 23 -8.082 0.952 -18.974 1.00 0.00 C ATOM 369 CG ARG A 23 -9.410 0.228 -19.202 1.00 0.00 C ATOM 370 CD ARG A 23 -10.488 0.846 -18.310 1.00 0.00 C ATOM 371 NE ARG A 23 -11.760 0.156 -18.503 1.00 0.00 N ATOM 372 CZ ARG A 23 -12.566 0.466 -19.513 1.00 0.00 C ATOM 373 NH1 ARG A 23 -13.697 -0.168 -19.665 1.00 0.00 N1+ ATOM 374 NH2 ARG A 23 -12.228 1.406 -20.354 1.00 0.00 N ATOM 0 H ARG A 23 -7.167 -1.286 -18.510 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.365 0.236 -20.875 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.797 0.889 -17.924 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.187 2.010 -19.213 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.702 0.304 -20.249 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.301 -0.833 -18.977 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.186 0.781 -17.265 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.601 1.904 -18.544 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.035 -0.578 -17.850 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.963 -0.902 -19.008 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.315 0.071 -20.440 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.345 1.903 -20.236 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.847 1.644 -21.129 1.00 0.00 H new ATOM 388 N LEU A 24 -4.943 1.062 -18.801 1.00 0.00 N ATOM 389 CA LEU A 24 -3.723 1.851 -18.685 1.00 0.00 C ATOM 390 C LEU A 24 -2.789 1.554 -19.855 1.00 0.00 C ATOM 391 O LEU A 24 -2.218 2.465 -20.454 1.00 0.00 O ATOM 392 CB LEU A 24 -3.023 1.531 -17.357 1.00 0.00 C ATOM 393 CG LEU A 24 -1.724 2.342 -17.219 1.00 0.00 C ATOM 394 CD1 LEU A 24 -2.031 3.848 -17.250 1.00 0.00 C ATOM 395 CD2 LEU A 24 -1.057 1.981 -15.886 1.00 0.00 C ATOM 0 H LEU A 24 -5.106 0.414 -18.030 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.982 2.910 -18.706 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.689 1.758 -16.525 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.800 0.465 -17.305 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.058 2.105 -18.049 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.103 4.411 -17.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.511 4.102 -18.195 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.698 4.100 -16.425 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.134 2.550 -15.775 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.732 2.221 -15.065 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.831 0.915 -15.869 1.00 0.00 H new ATOM 407 N LYS A 25 -2.641 0.272 -20.176 1.00 0.00 N ATOM 408 CA LYS A 25 -1.776 -0.134 -21.276 1.00 0.00 C ATOM 409 C LYS A 25 -2.295 0.431 -22.595 1.00 0.00 C ATOM 410 O LYS A 25 -3.482 0.324 -22.903 1.00 0.00 O ATOM 411 CB LYS A 25 -1.717 -1.663 -21.354 1.00 0.00 C ATOM 412 CG LYS A 25 -0.757 -2.091 -22.469 1.00 0.00 C ATOM 413 CD LYS A 25 -0.668 -3.618 -22.506 1.00 0.00 C ATOM 414 CE LYS A 25 0.245 -4.048 -23.655 1.00 0.00 C ATOM 415 NZ LYS A 25 1.621 -3.526 -23.419 1.00 0.00 N1+ ATOM 0 H LYS A 25 -3.105 -0.497 -19.694 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.774 0.257 -21.097 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.385 -2.072 -20.400 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.712 -2.065 -21.545 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.107 -1.713 -23.430 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.230 -1.662 -22.298 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.280 -3.993 -21.559 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.661 -4.048 -22.636 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.265 -5.135 -23.730 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.141 -3.670 -24.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.298 -4.051 -24.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.657 -2.517 -23.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.870 -3.645 -22.416 1.00 0.00 H new ATOM 429 N ASN A 26 -1.396 1.036 -23.371 1.00 0.00 N ATOM 430 CA ASN A 26 -1.766 1.621 -24.661 1.00 0.00 C ATOM 431 C ASN A 26 -1.421 0.667 -25.799 1.00 0.00 C ATOM 432 O ASN A 26 -0.339 0.081 -25.825 1.00 0.00 O ATOM 433 CB ASN A 26 -1.022 2.943 -24.862 1.00 0.00 C ATOM 434 CG ASN A 26 -1.358 3.908 -23.731 1.00 0.00 C ATOM 435 OD1 ASN A 26 -0.467 4.349 -23.005 1.00 0.00 O ATOM 436 ND2 ASN A 26 -2.598 4.265 -23.537 1.00 0.00 N ATOM 0 H ASN A 26 -0.410 1.134 -23.131 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.841 1.801 -24.665 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.053 2.764 -24.891 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.298 3.383 -25.820 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.831 4.911 -22.783 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.335 3.898 -24.140 1.00 0.00 H new ATOM 443 N GLU A 27 -2.352 0.514 -26.740 1.00 0.00 N ATOM 444 CA GLU A 27 -2.148 -0.373 -27.887 1.00 0.00 C ATOM 445 C GLU A 27 -2.698 0.270 -29.156 1.00 0.00 C ATOM 446 O GLU A 27 -3.811 0.795 -29.165 1.00 0.00 O ATOM 447 CB GLU A 27 -2.851 -1.710 -27.640 1.00 0.00 C ATOM 448 CG GLU A 27 -2.576 -2.664 -28.806 1.00 0.00 C ATOM 449 CD GLU A 27 -3.217 -4.020 -28.532 1.00 0.00 C ATOM 450 OE1 GLU A 27 -3.829 -4.163 -27.486 1.00 0.00 O ATOM 451 OE2 GLU A 27 -3.086 -4.895 -29.372 1.00 0.00 O1- ATOM 0 H GLU A 27 -3.253 0.991 -26.732 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.079 -0.544 -28.013 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.498 -2.150 -26.707 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.924 -1.553 -27.532 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.973 -2.245 -29.731 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.501 -2.782 -28.945 1.00 0.00 H new ATOM 458 N ARG A 28 -1.910 0.226 -30.226 1.00 0.00 N ATOM 459 CA ARG A 28 -2.329 0.808 -31.495 1.00 0.00 C ATOM 460 C ARG A 28 -3.456 -0.013 -32.114 1.00 0.00 C ATOM 461 O ARG A 28 -3.476 -1.239 -32.004 1.00 0.00 O ATOM 462 CB ARG A 28 -1.145 0.863 -32.461 1.00 0.00 C ATOM 463 CG ARG A 28 -0.114 1.871 -31.948 1.00 0.00 C ATOM 464 CD ARG A 28 1.074 1.922 -32.909 1.00 0.00 C ATOM 465 NE ARG A 28 2.079 2.861 -32.421 1.00 0.00 N ATOM 466 CZ ARG A 28 1.970 4.166 -32.648 1.00 0.00 C ATOM 467 NH1 ARG A 28 2.881 4.985 -32.199 1.00 0.00 N1+ ATOM 468 NH2 ARG A 28 0.952 4.629 -33.321 1.00 0.00 N ATOM 0 H ARG A 28 -0.985 -0.203 -30.240 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.691 1.819 -31.308 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.691 -0.123 -32.552 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.486 1.150 -33.456 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.567 2.858 -31.861 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.223 1.587 -30.951 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.512 0.929 -33.009 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.736 2.223 -33.901 1.00 0.00 H new ATOM 0 HE ARG A 28 2.880 2.509 -31.896 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.677 4.624 -31.674 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.797 5.986 -32.373 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.240 3.989 -33.673 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.869 5.631 -33.495 1.00 0.00 H new ATOM 482 N HIS A 29 -4.396 0.673 -32.764 1.00 0.00 N ATOM 483 CA HIS A 29 -5.533 0.006 -33.403 1.00 0.00 C ATOM 484 C HIS A 29 -5.787 0.592 -34.788 1.00 0.00 C ATOM 485 O HIS A 29 -5.556 1.779 -35.022 1.00 0.00 O ATOM 486 CB HIS A 29 -6.786 0.175 -32.541 1.00 0.00 C ATOM 487 CG HIS A 29 -6.545 -0.426 -31.184 1.00 0.00 C ATOM 488 ND1 HIS A 29 -6.450 -1.795 -30.988 1.00 0.00 N ATOM 489 CD2 HIS A 29 -6.378 0.142 -29.945 1.00 0.00 C ATOM 490 CE1 HIS A 29 -6.235 -2.003 -29.676 1.00 0.00 C ATOM 491 NE2 HIS A 29 -6.182 -0.856 -28.995 1.00 0.00 N ATOM 0 H HIS A 29 -4.394 1.688 -32.863 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.300 -1.054 -33.505 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -7.034 1.232 -32.444 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.637 -0.309 -33.019 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -6.396 1.202 -29.739 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.119 -2.979 -29.228 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -6.030 -0.737 -27.993 1.00 0.00 H new ATOM 499 N ASP A 30 -6.265 -0.248 -35.703 1.00 0.00 N ATOM 500 CA ASP A 30 -6.551 0.191 -37.067 1.00 0.00 C ATOM 501 C ASP A 30 -7.980 0.717 -37.173 1.00 0.00 C ATOM 502 O ASP A 30 -8.457 1.030 -38.263 1.00 0.00 O ATOM 503 CB ASP A 30 -6.360 -0.974 -38.041 1.00 0.00 C ATOM 504 CG ASP A 30 -7.386 -2.067 -37.760 1.00 0.00 C ATOM 505 OD1 ASP A 30 -8.197 -1.876 -36.869 1.00 0.00 O ATOM 506 OD2 ASP A 30 -7.345 -3.079 -38.440 1.00 0.00 O1- ATOM 0 H ASP A 30 -6.462 -1.233 -35.526 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.861 0.995 -37.322 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.465 -0.621 -39.067 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.352 -1.377 -37.944 1.00 0.00 H new ATOM 511 N HIS A 31 -8.657 0.811 -36.031 1.00 0.00 N ATOM 512 CA HIS A 31 -10.033 1.300 -36.001 1.00 0.00 C ATOM 513 C HIS A 31 -10.357 1.898 -34.635 1.00 0.00 C ATOM 514 O HIS A 31 -9.657 1.645 -33.655 1.00 0.00 O ATOM 515 CB HIS A 31 -10.999 0.152 -36.300 1.00 0.00 C ATOM 516 CG HIS A 31 -10.914 -0.873 -35.203 1.00 0.00 C ATOM 517 ND1 HIS A 31 -9.880 -1.793 -35.129 1.00 0.00 N ATOM 518 CD2 HIS A 31 -11.726 -1.136 -34.128 1.00 0.00 C ATOM 519 CE1 HIS A 31 -10.094 -2.559 -34.044 1.00 0.00 C ATOM 520 NE2 HIS A 31 -11.206 -2.201 -33.397 1.00 0.00 N ATOM 0 H HIS A 31 -8.278 0.557 -35.119 1.00 0.00 H new ATOM 0 HA HIS A 31 -10.143 2.075 -36.760 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -12.018 0.531 -36.380 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.753 -0.304 -37.259 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -9.098 -1.874 -35.779 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -12.631 -0.598 -33.886 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.446 -3.365 -33.734 1.00 0.00 H new ATOM 528 N ASP A 32 -11.425 2.697 -34.579 1.00 0.00 N ATOM 529 CA ASP A 32 -11.846 3.339 -33.328 1.00 0.00 C ATOM 530 C ASP A 32 -13.255 2.892 -32.945 1.00 0.00 C ATOM 531 O ASP A 32 -13.839 3.399 -31.988 1.00 0.00 O ATOM 532 CB ASP A 32 -11.820 4.862 -33.500 1.00 0.00 C ATOM 533 CG ASP A 32 -11.825 5.557 -32.140 1.00 0.00 C ATOM 534 OD1 ASP A 32 -11.399 4.942 -31.177 1.00 0.00 O ATOM 535 OD2 ASP A 32 -12.256 6.696 -32.082 1.00 0.00 O1- ATOM 0 H ASP A 32 -12.014 2.916 -35.383 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.158 3.046 -32.535 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.932 5.155 -34.061 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.685 5.183 -34.081 1.00 0.00 H new ATOM 540 N GLU A 33 -13.795 1.941 -33.701 1.00 0.00 N ATOM 541 CA GLU A 33 -15.138 1.433 -33.435 1.00 0.00 C ATOM 542 C GLU A 33 -15.204 0.770 -32.062 1.00 0.00 C ATOM 543 O GLU A 33 -16.183 0.927 -31.333 1.00 0.00 O ATOM 544 CB GLU A 33 -15.536 0.421 -34.515 1.00 0.00 C ATOM 545 CG GLU A 33 -17.002 0.003 -34.328 1.00 0.00 C ATOM 546 CD GLU A 33 -17.125 -1.036 -33.215 1.00 0.00 C ATOM 547 OE1 GLU A 33 -16.168 -1.760 -32.993 1.00 0.00 O ATOM 548 OE2 GLU A 33 -18.177 -1.091 -32.599 1.00 0.00 O1- ATOM 0 H GLU A 33 -13.328 1.508 -34.498 1.00 0.00 H new ATOM 0 HA GLU A 33 -15.832 2.273 -33.449 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -15.397 0.858 -35.504 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -14.890 -0.455 -34.460 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -17.607 0.877 -34.086 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -17.391 -0.406 -35.260 1.00 0.00 H new ATOM 555 N GLU A 34 -14.158 0.025 -31.719 1.00 0.00 N ATOM 556 CA GLU A 34 -14.109 -0.664 -30.434 1.00 0.00 C ATOM 557 C GLU A 34 -14.169 0.339 -29.285 1.00 0.00 C ATOM 558 O GLU A 34 -14.859 0.117 -28.290 1.00 0.00 O ATOM 559 CB GLU A 34 -12.821 -1.487 -30.338 1.00 0.00 C ATOM 560 CG GLU A 34 -12.798 -2.263 -29.018 1.00 0.00 C ATOM 561 CD GLU A 34 -11.551 -3.138 -28.950 1.00 0.00 C ATOM 562 OE1 GLU A 34 -10.780 -3.109 -29.895 1.00 0.00 O ATOM 563 OE2 GLU A 34 -11.387 -3.824 -27.955 1.00 0.00 O1- ATOM 0 H GLU A 34 -13.338 -0.117 -32.308 1.00 0.00 H new ATOM 0 HA GLU A 34 -14.970 -1.328 -30.361 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.757 -2.179 -31.178 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -11.953 -0.830 -30.399 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.811 -1.569 -28.178 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.692 -2.882 -28.935 1.00 0.00 H new ATOM 570 N ALA A 35 -13.442 1.440 -29.430 1.00 0.00 N ATOM 571 CA ALA A 35 -13.416 2.472 -28.399 1.00 0.00 C ATOM 572 C ALA A 35 -14.811 3.052 -28.179 1.00 0.00 C ATOM 573 O ALA A 35 -15.202 3.341 -27.048 1.00 0.00 O ATOM 574 CB ALA A 35 -12.454 3.590 -28.803 1.00 0.00 C ATOM 0 H ALA A 35 -12.865 1.642 -30.247 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.076 2.018 -27.469 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.441 4.356 -28.028 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.451 3.181 -28.926 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.783 4.031 -29.744 1.00 0.00 H new ATOM 580 N GLU A 36 -15.553 3.225 -29.267 1.00 0.00 N ATOM 581 CA GLU A 36 -16.902 3.779 -29.180 1.00 0.00 C ATOM 582 C GLU A 36 -17.813 2.876 -28.352 1.00 0.00 C ATOM 583 O GLU A 36 -18.631 3.361 -27.571 1.00 0.00 O ATOM 584 CB GLU A 36 -17.497 3.964 -30.581 1.00 0.00 C ATOM 585 CG GLU A 36 -16.806 5.132 -31.294 1.00 0.00 C ATOM 586 CD GLU A 36 -17.251 5.188 -32.751 1.00 0.00 C ATOM 587 OE1 GLU A 36 -17.836 4.220 -33.208 1.00 0.00 O ATOM 588 OE2 GLU A 36 -17.000 6.198 -33.388 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.248 2.993 -30.212 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.832 4.749 -28.688 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.374 3.049 -31.161 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.568 4.154 -30.508 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.049 6.070 -30.794 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.724 5.013 -31.240 1.00 0.00 H new ATOM 595 N ARG A 37 -17.668 1.566 -28.522 1.00 0.00 N ATOM 596 CA ARG A 37 -18.492 0.622 -27.771 1.00 0.00 C ATOM 597 C ARG A 37 -18.224 0.749 -26.274 1.00 0.00 C ATOM 598 O ARG A 37 -19.147 0.687 -25.463 1.00 0.00 O ATOM 599 CB ARG A 37 -18.223 -0.816 -28.225 1.00 0.00 C ATOM 600 CG ARG A 37 -18.827 -1.044 -29.615 1.00 0.00 C ATOM 601 CD ARG A 37 -18.645 -2.509 -30.017 1.00 0.00 C ATOM 602 NE ARG A 37 -17.235 -2.800 -30.241 1.00 0.00 N ATOM 603 CZ ARG A 37 -16.818 -4.039 -30.480 1.00 0.00 C ATOM 604 NH1 ARG A 37 -15.550 -4.275 -30.678 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -17.678 -5.021 -30.517 1.00 0.00 N ATOM 0 H ARG A 37 -16.999 1.137 -29.162 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.537 0.861 -27.966 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.150 -1.004 -28.250 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -18.654 -1.519 -27.512 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -19.886 -0.786 -29.610 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -18.344 -0.393 -30.344 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -19.038 -3.159 -29.235 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -19.215 -2.718 -30.922 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.556 -2.039 -30.214 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.878 -3.508 -30.649 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.231 -5.226 -30.861 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.669 -4.837 -30.363 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.358 -5.972 -30.700 1.00 0.00 H new ATOM 619 N LYS A 38 -16.957 0.934 -25.915 1.00 0.00 N ATOM 620 CA LYS A 38 -16.588 1.074 -24.511 1.00 0.00 C ATOM 621 C LYS A 38 -17.243 2.312 -23.907 1.00 0.00 C ATOM 622 O LYS A 38 -17.694 2.293 -22.762 1.00 0.00 O ATOM 623 CB LYS A 38 -15.068 1.180 -24.371 1.00 0.00 C ATOM 624 CG LYS A 38 -14.427 -0.170 -24.698 1.00 0.00 C ATOM 625 CD LYS A 38 -12.908 -0.061 -24.553 1.00 0.00 C ATOM 626 CE LYS A 38 -12.266 -1.415 -24.864 1.00 0.00 C ATOM 627 NZ LYS A 38 -10.786 -1.305 -24.731 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.176 0.990 -26.569 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.938 0.191 -23.976 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.684 1.948 -25.042 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.806 1.482 -23.357 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.813 -0.939 -24.029 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.686 -0.471 -25.713 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.521 0.701 -25.230 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.650 0.252 -23.541 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.648 -2.176 -24.183 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.529 -1.731 -25.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.349 -2.225 -24.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.430 -0.591 -25.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.545 -1.022 -23.760 1.00 0.00 H new ATOM 641 N ALA A 39 -17.290 3.389 -24.685 1.00 0.00 N ATOM 642 CA ALA A 39 -17.890 4.633 -24.218 1.00 0.00 C ATOM 643 C ALA A 39 -19.364 4.424 -23.884 1.00 0.00 C ATOM 644 O ALA A 39 -19.868 4.960 -22.897 1.00 0.00 O ATOM 645 CB ALA A 39 -17.756 5.713 -25.292 1.00 0.00 C ATOM 0 H ALA A 39 -16.922 3.425 -25.636 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.366 4.951 -23.317 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.207 6.639 -24.935 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.701 5.883 -25.508 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.264 5.388 -26.200 1.00 0.00 H new ATOM 651 N LEU A 40 -20.050 3.644 -24.713 1.00 0.00 N ATOM 652 CA LEU A 40 -21.466 3.374 -24.494 1.00 0.00 C ATOM 653 C LEU A 40 -21.668 2.672 -23.154 1.00 0.00 C ATOM 654 O LEU A 40 -22.566 3.021 -22.389 1.00 0.00 O ATOM 655 CB LEU A 40 -22.009 2.502 -25.634 1.00 0.00 C ATOM 656 CG LEU A 40 -23.499 2.190 -25.416 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.315 3.493 -25.377 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.993 1.310 -26.570 1.00 0.00 C ATOM 0 H LEU A 40 -19.652 3.191 -25.536 1.00 0.00 H new ATOM 0 HA LEU A 40 -22.009 4.319 -24.477 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.875 3.015 -26.586 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.442 1.573 -25.690 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.626 1.670 -24.467 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.368 3.258 -25.222 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.959 4.121 -24.560 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.197 4.025 -26.321 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -25.049 1.082 -26.427 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.861 1.839 -27.514 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.421 0.383 -26.591 1.00 0.00 H new ATOM 670 N GLU A 41 -20.825 1.681 -22.877 1.00 0.00 N ATOM 671 CA GLU A 41 -20.920 0.939 -21.626 1.00 0.00 C ATOM 672 C GLU A 41 -20.694 1.869 -20.438 1.00 0.00 C ATOM 673 O GLU A 41 -21.395 1.787 -19.430 1.00 0.00 O ATOM 674 CB GLU A 41 -19.881 -0.187 -21.608 1.00 0.00 C ATOM 675 CG GLU A 41 -20.024 -1.005 -20.322 1.00 0.00 C ATOM 676 CD GLU A 41 -19.039 -2.169 -20.334 1.00 0.00 C ATOM 677 OE1 GLU A 41 -18.310 -2.293 -21.304 1.00 0.00 O ATOM 678 OE2 GLU A 41 -19.029 -2.920 -19.372 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.075 1.376 -23.497 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.919 0.509 -21.550 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -20.015 -0.832 -22.477 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -18.877 0.232 -21.674 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.840 -0.371 -19.455 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -21.043 -1.381 -20.231 1.00 0.00 H new ATOM 685 N ASP A 42 -19.710 2.753 -20.566 1.00 0.00 N ATOM 686 CA ASP A 42 -19.398 3.695 -19.497 1.00 0.00 C ATOM 687 C ASP A 42 -20.594 4.599 -19.214 1.00 0.00 C ATOM 688 O ASP A 42 -20.924 4.863 -18.058 1.00 0.00 O ATOM 689 CB ASP A 42 -18.192 4.550 -19.890 1.00 0.00 C ATOM 690 CG ASP A 42 -17.810 5.472 -18.737 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.555 5.522 -17.772 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.777 6.114 -18.835 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.119 2.837 -21.393 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.163 3.128 -18.596 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.349 3.909 -20.148 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.427 5.140 -20.776 1.00 0.00 H new ATOM 697 N LYS A 43 -21.238 5.070 -20.276 1.00 0.00 N ATOM 698 CA LYS A 43 -22.396 5.944 -20.129 1.00 0.00 C ATOM 699 C LYS A 43 -23.504 5.228 -19.362 1.00 0.00 C ATOM 700 O LYS A 43 -24.123 5.802 -18.467 1.00 0.00 O ATOM 701 CB LYS A 43 -22.906 6.368 -21.510 1.00 0.00 C ATOM 702 CG LYS A 43 -24.098 7.319 -21.359 1.00 0.00 C ATOM 703 CD LYS A 43 -24.573 7.764 -22.744 1.00 0.00 C ATOM 704 CE LYS A 43 -25.766 8.709 -22.597 1.00 0.00 C ATOM 705 NZ LYS A 43 -26.220 9.149 -23.946 1.00 0.00 N1+ ATOM 0 H LYS A 43 -20.981 4.863 -21.241 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.099 6.831 -19.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -22.107 6.858 -22.067 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.202 5.489 -22.083 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.909 6.822 -20.827 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -23.812 8.187 -20.765 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -23.763 8.264 -23.274 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -24.855 6.896 -23.339 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.579 8.206 -22.074 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -25.486 9.574 -21.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.031 9.792 -23.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -25.443 9.644 -24.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.502 8.319 -24.505 1.00 0.00 H new ATOM 719 N LEU A 44 -23.743 3.969 -19.715 1.00 0.00 N ATOM 720 CA LEU A 44 -24.775 3.183 -19.044 1.00 0.00 C ATOM 721 C LEU A 44 -24.420 2.991 -17.573 1.00 0.00 C ATOM 722 O LEU A 44 -25.288 3.050 -16.702 1.00 0.00 O ATOM 723 CB LEU A 44 -24.930 1.814 -19.718 1.00 0.00 C ATOM 724 CG LEU A 44 -25.576 1.961 -21.109 1.00 0.00 C ATOM 725 CD1 LEU A 44 -25.491 0.617 -21.840 1.00 0.00 C ATOM 726 CD2 LEU A 44 -27.055 2.385 -20.977 1.00 0.00 C ATOM 0 H LEU A 44 -23.243 3.474 -20.454 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.719 3.724 -19.118 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -23.954 1.338 -19.813 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -25.543 1.163 -19.094 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.045 2.729 -21.671 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -25.946 0.710 -22.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -24.446 0.327 -21.948 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -26.021 -0.143 -21.266 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -27.495 2.484 -21.969 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -27.601 1.630 -20.412 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -27.114 3.341 -20.457 1.00 0.00 H new ATOM 738 N ALA A 45 -23.139 2.761 -17.305 1.00 0.00 N ATOM 739 CA ALA A 45 -22.679 2.562 -15.936 1.00 0.00 C ATOM 740 C ALA A 45 -22.950 3.805 -15.094 1.00 0.00 C ATOM 741 O ALA A 45 -23.344 3.705 -13.931 1.00 0.00 O ATOM 742 CB ALA A 45 -21.180 2.256 -15.928 1.00 0.00 C ATOM 0 H ALA A 45 -22.406 2.708 -18.012 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.224 1.721 -15.508 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -20.844 2.109 -14.902 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -20.990 1.351 -16.505 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.636 3.090 -16.372 1.00 0.00 H new ATOM 748 N ASP A 46 -22.737 4.974 -15.688 1.00 0.00 N ATOM 749 CA ASP A 46 -22.961 6.231 -14.984 1.00 0.00 C ATOM 750 C ASP A 46 -24.421 6.361 -14.572 1.00 0.00 C ATOM 751 O ASP A 46 -24.724 6.834 -13.476 1.00 0.00 O ATOM 752 CB ASP A 46 -22.572 7.410 -15.877 1.00 0.00 C ATOM 753 CG ASP A 46 -21.056 7.473 -16.027 1.00 0.00 C ATOM 754 OD1 ASP A 46 -20.377 6.799 -15.269 1.00 0.00 O ATOM 755 OD2 ASP A 46 -20.596 8.194 -16.896 1.00 0.00 O1- ATOM 0 H ASP A 46 -22.412 5.077 -16.649 1.00 0.00 H new ATOM 0 HA ASP A 46 -22.341 6.238 -14.088 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -23.038 7.304 -16.856 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -22.942 8.340 -15.446 1.00 0.00 H new ATOM 760 N LYS A 47 -25.324 5.936 -15.450 1.00 0.00 N ATOM 761 CA LYS A 47 -26.749 6.011 -15.152 1.00 0.00 C ATOM 762 C LYS A 47 -27.181 4.781 -14.363 1.00 0.00 C ATOM 763 O LYS A 47 -27.331 3.693 -14.918 1.00 0.00 O ATOM 764 CB LYS A 47 -27.548 6.095 -16.457 1.00 0.00 C ATOM 765 CG LYS A 47 -29.040 6.238 -16.144 1.00 0.00 C ATOM 766 CD LYS A 47 -29.824 6.372 -17.451 1.00 0.00 C ATOM 767 CE LYS A 47 -31.312 6.544 -17.138 1.00 0.00 C ATOM 768 NZ LYS A 47 -31.821 5.321 -16.455 1.00 0.00 N1+ ATOM 0 H LYS A 47 -25.098 5.541 -16.363 1.00 0.00 H new ATOM 0 HA LYS A 47 -26.941 6.903 -14.555 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -27.208 6.945 -17.048 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -27.377 5.201 -17.057 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -29.390 5.370 -15.585 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -29.209 7.112 -15.515 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -29.460 7.228 -18.020 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -29.672 5.489 -18.071 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -31.462 7.417 -16.503 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -31.870 6.719 -18.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -32.856 5.280 -16.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -31.402 4.477 -16.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -31.560 5.351 -15.449 1.00 0.00 H new ATOM 782 N GLN A 48 -27.381 4.966 -13.063 1.00 0.00 N ATOM 783 CA GLN A 48 -27.800 3.869 -12.196 1.00 0.00 C ATOM 784 C GLN A 48 -28.465 4.408 -10.932 1.00 0.00 C ATOM 785 O GLN A 48 -28.295 5.574 -10.578 1.00 0.00 O ATOM 786 CB GLN A 48 -26.595 2.999 -11.823 1.00 0.00 C ATOM 787 CG GLN A 48 -25.562 3.832 -11.059 1.00 0.00 C ATOM 788 CD GLN A 48 -24.338 2.979 -10.742 1.00 0.00 C ATOM 789 OE1 GLN A 48 -24.457 1.937 -10.098 1.00 0.00 O ATOM 790 NE2 GLN A 48 -23.163 3.362 -11.159 1.00 0.00 N ATOM 0 H GLN A 48 -27.261 5.860 -12.587 1.00 0.00 H new ATOM 0 HA GLN A 48 -28.524 3.260 -12.738 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -26.920 2.157 -11.211 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -26.144 2.583 -12.724 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -25.269 4.697 -11.653 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -26.000 4.212 -10.136 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -23.068 4.226 -11.693 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -22.339 2.797 -10.952 1.00 0.00 H new ATOM 799 N GLU A 49 -29.220 3.548 -10.255 1.00 0.00 N ATOM 800 CA GLU A 49 -29.906 3.948 -9.029 1.00 0.00 C ATOM 801 C GLU A 49 -28.902 4.331 -7.945 1.00 0.00 C ATOM 802 O GLU A 49 -29.120 5.283 -7.196 1.00 0.00 O ATOM 803 CB GLU A 49 -30.802 2.813 -8.522 1.00 0.00 C ATOM 804 CG GLU A 49 -32.019 2.657 -9.441 1.00 0.00 C ATOM 805 CD GLU A 49 -32.802 1.405 -9.058 1.00 0.00 C ATOM 806 OE1 GLU A 49 -32.267 0.601 -8.312 1.00 0.00 O ATOM 807 OE2 GLU A 49 -33.924 1.269 -9.516 1.00 0.00 O1- ATOM 0 H GLU A 49 -29.372 2.578 -10.531 1.00 0.00 H new ATOM 0 HA GLU A 49 -30.523 4.817 -9.258 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -30.239 1.881 -8.489 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -31.129 3.024 -7.504 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -32.660 3.535 -9.363 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -31.695 2.590 -10.480 1.00 0.00 H new ATOM 814 N HIS A 50 -27.807 3.582 -7.866 1.00 0.00 N ATOM 815 CA HIS A 50 -26.778 3.851 -6.865 1.00 0.00 C ATOM 816 C HIS A 50 -27.362 3.761 -5.459 1.00 0.00 C ATOM 817 O HIS A 50 -27.112 4.623 -4.617 1.00 0.00 O ATOM 818 CB HIS A 50 -26.183 5.245 -7.082 1.00 0.00 C ATOM 819 CG HIS A 50 -24.960 5.406 -6.222 1.00 0.00 C ATOM 820 ND1 HIS A 50 -23.811 4.658 -6.424 1.00 0.00 N ATOM 821 CD2 HIS A 50 -24.691 6.225 -5.153 1.00 0.00 C ATOM 822 CE1 HIS A 50 -22.911 5.038 -5.498 1.00 0.00 C ATOM 823 NE2 HIS A 50 -23.397 5.990 -4.698 1.00 0.00 N ATOM 0 H HIS A 50 -27.609 2.790 -8.477 1.00 0.00 H new ATOM 0 HA HIS A 50 -25.993 3.102 -6.971 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -25.923 5.382 -8.132 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -26.919 6.009 -6.833 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -25.379 6.942 -4.730 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -21.917 4.624 -5.413 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -22.922 6.447 -3.920 1.00 0.00 H new ATOM 831 N LEU A 51 -28.142 2.709 -5.212 1.00 0.00 N ATOM 832 CA LEU A 51 -28.763 2.505 -3.901 1.00 0.00 C ATOM 833 C LEU A 51 -27.979 1.461 -3.109 1.00 0.00 C ATOM 834 O LEU A 51 -27.861 0.310 -3.529 1.00 0.00 O ATOM 835 CB LEU A 51 -30.212 2.033 -4.095 1.00 0.00 C ATOM 836 CG LEU A 51 -30.897 1.799 -2.738 1.00 0.00 C ATOM 837 CD1 LEU A 51 -30.948 3.109 -1.933 1.00 0.00 C ATOM 838 CD2 LEU A 51 -32.322 1.293 -2.987 1.00 0.00 C ATOM 0 H LEU A 51 -28.359 1.987 -5.899 1.00 0.00 H new ATOM 0 HA LEU A 51 -28.757 3.444 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -30.768 2.777 -4.665 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -30.224 1.112 -4.677 1.00 0.00 H new ATOM 0 HG LEU A 51 -30.331 1.062 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -31.435 2.929 -0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -29.934 3.471 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -31.511 3.857 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -32.820 1.123 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -32.878 2.037 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -32.284 0.359 -3.548 1.00 0.00 H new ATOM 850 N ASP A 52 -27.447 1.870 -1.962 1.00 0.00 N ATOM 851 CA ASP A 52 -26.677 0.961 -1.120 1.00 0.00 C ATOM 852 C ASP A 52 -25.560 0.298 -1.925 1.00 0.00 C ATOM 853 O ASP A 52 -25.274 -0.885 -1.743 1.00 0.00 O ATOM 854 CB ASP A 52 -27.598 -0.117 -0.546 1.00 0.00 C ATOM 855 CG ASP A 52 -26.871 -0.898 0.543 1.00 0.00 C ATOM 856 OD1 ASP A 52 -25.664 -0.751 0.645 1.00 0.00 O ATOM 857 OD2 ASP A 52 -27.531 -1.631 1.261 1.00 0.00 O1- ATOM 0 H ASP A 52 -27.534 2.818 -1.596 1.00 0.00 H new ATOM 0 HA ASP A 52 -26.232 1.536 -0.308 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -28.498 0.342 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -27.918 -0.794 -1.339 1.00 0.00 H new ATOM 862 N GLY A 53 -24.931 1.065 -2.816 1.00 0.00 N ATOM 863 CA GLY A 53 -23.849 0.532 -3.637 1.00 0.00 C ATOM 864 C GLY A 53 -24.401 -0.230 -4.838 1.00 0.00 C ATOM 865 O GLY A 53 -23.643 -0.791 -5.629 1.00 0.00 O ATOM 0 H GLY A 53 -25.150 2.047 -2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -23.212 1.347 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -23.224 -0.130 -3.037 1.00 0.00 H new ATOM 869 N ALA A 54 -25.725 -0.248 -4.968 1.00 0.00 N ATOM 870 CA ALA A 54 -26.363 -0.946 -6.078 1.00 0.00 C ATOM 871 C ALA A 54 -25.877 -2.391 -6.151 1.00 0.00 C ATOM 872 O ALA A 54 -25.847 -2.991 -7.226 1.00 0.00 O ATOM 873 CB ALA A 54 -26.047 -0.233 -7.394 1.00 0.00 C ATOM 0 H ALA A 54 -26.371 0.209 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 54 -27.441 -0.944 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -26.527 -0.761 -8.218 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -26.420 0.790 -7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -24.968 -0.220 -7.551 1.00 0.00 H new ATOM 879 N LEU A 55 -25.497 -2.943 -5.003 1.00 0.00 N ATOM 880 CA LEU A 55 -25.014 -4.319 -4.951 1.00 0.00 C ATOM 881 C LEU A 55 -26.115 -5.285 -5.378 1.00 0.00 C ATOM 882 O LEU A 55 -25.858 -6.263 -6.079 1.00 0.00 O ATOM 883 CB LEU A 55 -24.559 -4.661 -3.529 1.00 0.00 C ATOM 884 CG LEU A 55 -23.289 -3.872 -3.173 1.00 0.00 C ATOM 885 CD1 LEU A 55 -22.990 -4.060 -1.682 1.00 0.00 C ATOM 886 CD2 LEU A 55 -22.089 -4.365 -4.010 1.00 0.00 C ATOM 0 H LEU A 55 -25.514 -2.464 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 55 -24.171 -4.416 -5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -25.352 -4.426 -2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -24.366 -5.731 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 55 -23.450 -2.817 -3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -22.090 -3.504 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -23.830 -3.691 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -22.837 -5.119 -1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -21.200 -3.794 -3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -21.915 -5.422 -3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -22.304 -4.228 -5.070 1.00 0.00 H new ATOM 898 N ARG A 56 -27.341 -5.004 -4.949 1.00 0.00 N ATOM 899 CA ARG A 56 -28.474 -5.856 -5.292 1.00 0.00 C ATOM 900 C ARG A 56 -28.692 -5.873 -6.800 1.00 0.00 C ATOM 901 O ARG A 56 -28.985 -6.915 -7.385 1.00 0.00 O ATOM 902 CB ARG A 56 -29.736 -5.337 -4.606 1.00 0.00 C ATOM 903 CG ARG A 56 -29.629 -5.558 -3.098 1.00 0.00 C ATOM 904 CD ARG A 56 -30.787 -4.847 -2.401 1.00 0.00 C ATOM 905 NE ARG A 56 -30.637 -3.401 -2.522 1.00 0.00 N ATOM 906 CZ ARG A 56 -31.559 -2.572 -2.043 1.00 0.00 C ATOM 907 NH1 ARG A 56 -31.402 -1.282 -2.163 1.00 0.00 N1+ ATOM 908 NH2 ARG A 56 -32.621 -3.048 -1.453 1.00 0.00 N ATOM 0 H ARG A 56 -27.575 -4.199 -4.368 1.00 0.00 H new ATOM 0 HA ARG A 56 -28.260 -6.870 -4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -29.868 -4.276 -4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -30.613 -5.852 -4.998 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -29.653 -6.624 -2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -28.677 -5.175 -2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -31.733 -5.160 -2.842 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -30.817 -5.130 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 56 -29.810 -3.020 -2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -30.572 -0.910 -2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -32.109 -0.646 -1.795 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -32.744 -4.056 -1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -33.329 -2.412 -1.085 1.00 0.00 H new ATOM 922 N TYR A 57 -28.546 -4.708 -7.420 1.00 0.00 N ATOM 923 CA TYR A 57 -28.728 -4.593 -8.863 1.00 0.00 C ATOM 924 C TYR A 57 -27.501 -5.123 -9.599 1.00 0.00 C ATOM 925 O TYR A 57 -27.677 -5.923 -10.503 1.00 0.00 O ATOM 926 CB TYR A 57 -28.967 -3.130 -9.243 1.00 0.00 C ATOM 927 CG TYR A 57 -29.057 -3.004 -10.747 1.00 0.00 C ATOM 928 CD1 TYR A 57 -30.236 -3.370 -11.409 1.00 0.00 C ATOM 929 CD2 TYR A 57 -27.964 -2.523 -11.478 1.00 0.00 C ATOM 930 CE1 TYR A 57 -30.321 -3.255 -12.801 1.00 0.00 C ATOM 931 CE2 TYR A 57 -28.049 -2.408 -12.871 1.00 0.00 C ATOM 932 CZ TYR A 57 -29.228 -2.774 -13.532 1.00 0.00 C ATOM 933 OH TYR A 57 -29.312 -2.661 -14.905 1.00 0.00 O ATOM 934 OXT TYR A 57 -26.404 -4.720 -9.248 1.00 0.00 O ATOM 0 H TYR A 57 -28.304 -3.835 -6.951 1.00 0.00 H new ATOM 0 HA TYR A 57 -29.595 -5.187 -9.153 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -29.887 -2.770 -8.782 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -28.156 -2.508 -8.864 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -31.079 -3.741 -10.845 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -27.055 -2.241 -10.967 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -31.230 -3.537 -13.312 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -27.206 -2.037 -13.435 1.00 0.00 H new ATOM 0 HH TYR A 57 -28.467 -2.310 -15.257 1.00 0.00 H new TER 944 TYR A 57