USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.5!) USER MOD Single : A 14 ASN : amide:sc=0.000241 X(o=0.00024,f=0) USER MOD Single : A 18 SER OG : rot -36:sc= 0.732 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 72:sc= 0.584 USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= -0.0357 (180deg=-0.345) USER MOD Single : A 37 HIS : no HD1:sc= -0.782 K(o=-0.78,f=-1.6!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 13.090 10.168 3.017 1.00 0.00 N ATOM 2 CA LEU A 2 12.374 11.351 2.458 1.00 0.00 C ATOM 3 C LEU A 2 11.367 10.878 1.402 1.00 0.00 C ATOM 4 O LEU A 2 10.179 11.104 1.519 1.00 0.00 O ATOM 5 CB LEU A 2 13.405 12.308 1.831 1.00 0.00 C ATOM 6 CG LEU A 2 12.719 13.447 1.044 1.00 0.00 C ATOM 7 CD1 LEU A 2 11.659 14.149 1.912 1.00 0.00 C ATOM 8 CD2 LEU A 2 13.786 14.463 0.612 1.00 0.00 C ATOM 0 HA LEU A 2 11.835 11.876 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.032 12.733 2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.063 11.750 1.165 1.00 0.00 H new ATOM 0 HG LEU A 2 12.222 13.027 0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.189 14.947 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.902 13.427 2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.135 14.571 2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.314 15.272 0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.280 14.870 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.523 13.969 -0.021 1.00 0.00 H new ATOM 20 N SER A 3 11.834 10.225 0.373 1.00 0.00 N ATOM 21 CA SER A 3 10.904 9.741 -0.688 1.00 0.00 C ATOM 22 C SER A 3 9.937 8.702 -0.067 1.00 0.00 C ATOM 23 O SER A 3 10.221 8.182 0.994 1.00 0.00 O ATOM 24 CB SER A 3 11.734 9.121 -1.842 1.00 0.00 C ATOM 25 OG SER A 3 11.610 9.942 -2.997 1.00 0.00 O ATOM 0 H SER A 3 12.818 10.006 0.221 1.00 0.00 H new ATOM 0 HA SER A 3 10.315 10.563 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.781 9.038 -1.550 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.383 8.112 -2.058 1.00 0.00 H new ATOM 0 HG SER A 3 12.134 9.557 -3.730 1.00 0.00 H new ATOM 31 N PRO A 4 8.827 8.411 -0.733 1.00 0.00 N ATOM 32 CA PRO A 4 7.863 7.424 -0.205 1.00 0.00 C ATOM 33 C PRO A 4 8.566 6.069 -0.015 1.00 0.00 C ATOM 34 O PRO A 4 9.095 5.499 -0.945 1.00 0.00 O ATOM 35 CB PRO A 4 6.735 7.348 -1.277 1.00 0.00 C ATOM 36 CG PRO A 4 7.179 8.243 -2.479 1.00 0.00 C ATOM 37 CD PRO A 4 8.444 9.022 -2.031 1.00 0.00 C ATOM 0 HA PRO A 4 7.456 7.700 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.580 6.319 -1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.789 7.699 -0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.395 7.631 -3.355 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.383 8.932 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.246 8.929 -2.764 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.235 10.086 -1.921 1.00 0.00 H new ATOM 45 N ALA A 5 8.579 5.560 1.191 1.00 0.00 N ATOM 46 CA ALA A 5 9.249 4.248 1.461 1.00 0.00 C ATOM 47 C ALA A 5 8.302 3.088 1.120 1.00 0.00 C ATOM 48 O ALA A 5 8.715 1.948 1.031 1.00 0.00 O ATOM 49 CB ALA A 5 9.619 4.173 2.944 1.00 0.00 C ATOM 0 H ALA A 5 8.152 5.999 2.007 1.00 0.00 H new ATOM 0 HA ALA A 5 10.144 4.170 0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.108 3.220 3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.297 4.990 3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.716 4.255 3.549 1.00 0.00 H new ATOM 55 N ILE A 6 7.038 3.361 0.943 1.00 0.00 N ATOM 56 CA ILE A 6 6.079 2.266 0.626 1.00 0.00 C ATOM 57 C ILE A 6 6.441 1.645 -0.721 1.00 0.00 C ATOM 58 O ILE A 6 6.233 0.468 -0.942 1.00 0.00 O ATOM 59 CB ILE A 6 4.646 2.815 0.596 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.662 1.650 0.422 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.480 3.814 -0.559 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.227 2.169 0.538 1.00 0.00 C ATOM 0 H ILE A 6 6.629 4.293 1.004 1.00 0.00 H new ATOM 0 HA ILE A 6 6.138 1.498 1.397 1.00 0.00 H new ATOM 0 HB ILE A 6 4.442 3.332 1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.811 1.177 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.846 0.889 1.180 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.459 4.194 -0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.175 4.643 -0.426 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.688 3.314 -1.505 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.529 1.341 0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.082 2.622 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.046 2.915 -0.236 1.00 0.00 H new ATOM 74 N ARG A 7 7.006 2.411 -1.620 1.00 0.00 N ATOM 75 CA ARG A 7 7.401 1.833 -2.937 1.00 0.00 C ATOM 76 C ARG A 7 8.317 0.638 -2.665 1.00 0.00 C ATOM 77 O ARG A 7 8.324 -0.343 -3.383 1.00 0.00 O ATOM 78 CB ARG A 7 8.135 2.896 -3.774 1.00 0.00 C ATOM 79 CG ARG A 7 9.487 3.252 -3.126 1.00 0.00 C ATOM 80 CD ARG A 7 10.048 4.531 -3.758 1.00 0.00 C ATOM 81 NE ARG A 7 10.100 4.367 -5.242 1.00 0.00 N ATOM 82 CZ ARG A 7 10.275 5.407 -6.018 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.406 6.599 -5.501 1.00 0.00 N ATOM 84 NH2 ARG A 7 10.319 5.251 -7.313 1.00 0.00 N ATOM 0 H ARG A 7 7.209 3.403 -1.499 1.00 0.00 H new ATOM 0 HA ARG A 7 6.523 1.511 -3.497 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.296 2.523 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.518 3.791 -3.858 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.360 3.392 -2.053 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.191 2.431 -3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.422 5.384 -3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.045 4.736 -3.368 1.00 0.00 H new ATOM 0 HE ARG A 7 9.999 3.439 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.372 6.723 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.542 7.407 -6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.217 4.321 -7.718 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.455 6.060 -7.920 1.00 0.00 H new ATOM 98 N ARG A 8 9.069 0.721 -1.600 1.00 0.00 N ATOM 99 CA ARG A 8 9.975 -0.404 -1.228 1.00 0.00 C ATOM 100 C ARG A 8 9.128 -1.576 -0.720 1.00 0.00 C ATOM 101 O ARG A 8 9.099 -2.624 -1.323 1.00 0.00 O ATOM 102 CB ARG A 8 10.943 0.044 -0.124 1.00 0.00 C ATOM 103 CG ARG A 8 11.686 1.322 -0.550 1.00 0.00 C ATOM 104 CD ARG A 8 12.608 1.045 -1.754 1.00 0.00 C ATOM 105 NE ARG A 8 13.634 2.128 -1.843 1.00 0.00 N ATOM 106 CZ ARG A 8 14.689 1.981 -2.604 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.854 0.884 -3.295 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.580 2.932 -2.672 1.00 0.00 N ATOM 0 H ARG A 8 9.095 1.522 -0.970 1.00 0.00 H new ATOM 0 HA ARG A 8 10.552 -0.710 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.393 0.226 0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.661 -0.750 0.084 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.965 2.098 -0.809 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.275 1.701 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.093 0.076 -1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.024 1.004 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 8 13.511 2.987 -1.307 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.159 0.139 -3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.677 0.773 -3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.454 3.788 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.403 2.819 -3.265 1.00 0.00 H new ATOM 122 N LEU A 9 8.437 -1.407 0.386 1.00 0.00 N ATOM 123 CA LEU A 9 7.584 -2.513 0.938 1.00 0.00 C ATOM 124 C LEU A 9 6.738 -3.146 -0.185 1.00 0.00 C ATOM 125 O LEU A 9 6.603 -4.351 -0.262 1.00 0.00 O ATOM 126 CB LEU A 9 6.667 -1.922 2.058 1.00 0.00 C ATOM 127 CG LEU A 9 6.501 -2.919 3.240 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.688 -2.826 4.214 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.191 -2.645 4.003 1.00 0.00 C ATOM 0 H LEU A 9 8.427 -0.546 0.933 1.00 0.00 H new ATOM 0 HA LEU A 9 8.215 -3.296 1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.094 -0.988 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.689 -1.683 1.641 1.00 0.00 H new ATOM 0 HG LEU A 9 6.469 -3.924 2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.545 -3.534 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.612 -3.063 3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.750 -1.815 4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.094 -3.353 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.206 -1.629 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.345 -2.758 3.325 1.00 0.00 H new ATOM 141 N LEU A 10 6.176 -2.349 -1.055 1.00 0.00 N ATOM 142 CA LEU A 10 5.355 -2.921 -2.164 1.00 0.00 C ATOM 143 C LEU A 10 6.230 -3.892 -2.972 1.00 0.00 C ATOM 144 O LEU A 10 5.897 -5.046 -3.157 1.00 0.00 O ATOM 145 CB LEU A 10 4.853 -1.766 -3.066 1.00 0.00 C ATOM 146 CG LEU A 10 3.555 -2.155 -3.802 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.185 -1.046 -4.795 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.737 -3.483 -4.558 1.00 0.00 C ATOM 0 H LEU A 10 6.249 -1.332 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 10 4.494 -3.459 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.678 -0.878 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.623 -1.508 -3.793 1.00 0.00 H new ATOM 0 HG LEU A 10 2.758 -2.280 -3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.268 -1.317 -5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.033 -0.111 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.991 -0.921 -5.518 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.810 -3.740 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.539 -3.379 -5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.991 -4.272 -3.851 1.00 0.00 H new ATOM 160 N ALA A 11 7.353 -3.425 -3.448 1.00 0.00 N ATOM 161 CA ALA A 11 8.258 -4.301 -4.245 1.00 0.00 C ATOM 162 C ALA A 11 8.943 -5.319 -3.329 1.00 0.00 C ATOM 163 O ALA A 11 9.374 -6.366 -3.771 1.00 0.00 O ATOM 164 CB ALA A 11 9.318 -3.436 -4.931 1.00 0.00 C ATOM 0 H ALA A 11 7.684 -2.469 -3.318 1.00 0.00 H new ATOM 0 HA ALA A 11 7.675 -4.835 -4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.983 -4.071 -5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.831 -2.717 -5.590 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.896 -2.902 -4.177 1.00 0.00 H new ATOM 170 N GLU A 12 9.044 -5.030 -2.060 1.00 0.00 N ATOM 171 CA GLU A 12 9.697 -5.995 -1.134 1.00 0.00 C ATOM 172 C GLU A 12 8.890 -7.304 -1.156 1.00 0.00 C ATOM 173 O GLU A 12 9.344 -8.318 -1.647 1.00 0.00 O ATOM 174 CB GLU A 12 9.710 -5.425 0.292 1.00 0.00 C ATOM 175 CG GLU A 12 10.655 -6.248 1.174 1.00 0.00 C ATOM 176 CD GLU A 12 10.632 -5.698 2.601 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.548 -5.417 3.089 1.00 0.00 O ATOM 178 OE2 GLU A 12 11.696 -5.566 3.181 1.00 0.00 O ATOM 0 H GLU A 12 8.704 -4.171 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 12 10.725 -6.176 -1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.030 -4.383 0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.703 -5.441 0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.352 -7.295 1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.668 -6.209 0.774 1.00 0.00 H new ATOM 185 N HIS A 13 7.690 -7.282 -0.615 1.00 0.00 N ATOM 186 CA HIS A 13 6.850 -8.509 -0.591 1.00 0.00 C ATOM 187 C HIS A 13 6.502 -8.978 -2.021 1.00 0.00 C ATOM 188 O HIS A 13 6.414 -10.161 -2.268 1.00 0.00 O ATOM 189 CB HIS A 13 5.580 -8.185 0.182 1.00 0.00 C ATOM 190 CG HIS A 13 5.960 -7.560 1.496 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.679 -8.244 2.467 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.746 -6.305 2.009 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.866 -7.397 3.499 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.314 -6.214 3.272 1.00 0.00 N ATOM 0 H HIS A 13 7.262 -6.459 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 13 7.397 -9.321 -0.111 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.952 -7.504 -0.392 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.998 -9.091 0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.005 -9.209 2.410 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.216 -5.509 1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.401 -7.652 4.402 1.00 0.00 H new ATOM 202 N ASN A 14 6.319 -8.063 -2.955 1.00 0.00 N ATOM 203 CA ASN A 14 5.999 -8.430 -4.382 1.00 0.00 C ATOM 204 C ASN A 14 4.499 -8.755 -4.570 1.00 0.00 C ATOM 205 O ASN A 14 4.128 -9.890 -4.787 1.00 0.00 O ATOM 206 CB ASN A 14 6.870 -9.628 -4.848 1.00 0.00 C ATOM 207 CG ASN A 14 7.028 -9.611 -6.375 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.974 -9.051 -6.893 1.00 0.00 O ATOM 209 ND2 ASN A 14 6.136 -10.205 -7.119 1.00 0.00 N ATOM 0 H ASN A 14 6.379 -7.059 -2.784 1.00 0.00 H new ATOM 0 HA ASN A 14 6.231 -7.562 -4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.850 -9.580 -4.374 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.410 -10.565 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.233 -10.199 -8.134 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.342 -10.675 -6.685 1.00 0.00 H new ATOM 216 N LEU A 15 3.642 -7.749 -4.529 1.00 0.00 N ATOM 217 CA LEU A 15 2.164 -7.963 -4.751 1.00 0.00 C ATOM 218 C LEU A 15 1.679 -6.922 -5.764 1.00 0.00 C ATOM 219 O LEU A 15 1.848 -5.736 -5.572 1.00 0.00 O ATOM 220 CB LEU A 15 1.386 -7.768 -3.430 1.00 0.00 C ATOM 221 CG LEU A 15 1.528 -9.015 -2.510 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.258 -8.620 -1.051 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.515 -10.109 -2.907 1.00 0.00 C ATOM 0 H LEU A 15 3.907 -6.780 -4.350 1.00 0.00 H new ATOM 0 HA LEU A 15 1.994 -8.976 -5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.759 -6.885 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.333 -7.590 -3.647 1.00 0.00 H new ATOM 0 HG LEU A 15 2.542 -9.399 -2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.359 -9.497 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.976 -7.861 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.247 -8.221 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.634 -10.970 -2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.498 -9.718 -2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.693 -10.413 -3.939 1.00 0.00 H new ATOM 235 N ASP A 16 1.063 -7.351 -6.831 1.00 0.00 N ATOM 236 CA ASP A 16 0.559 -6.371 -7.834 1.00 0.00 C ATOM 237 C ASP A 16 -0.450 -5.444 -7.152 1.00 0.00 C ATOM 238 O ASP A 16 -1.413 -5.894 -6.563 1.00 0.00 O ATOM 239 CB ASP A 16 -0.118 -7.118 -8.986 1.00 0.00 C ATOM 240 CG ASP A 16 0.928 -7.930 -9.753 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.153 -9.070 -9.382 1.00 0.00 O ATOM 242 OD2 ASP A 16 1.486 -7.397 -10.698 1.00 0.00 O ATOM 0 H ASP A 16 0.888 -8.331 -7.051 1.00 0.00 H new ATOM 0 HA ASP A 16 1.388 -5.785 -8.231 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.894 -7.778 -8.599 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.607 -6.410 -9.655 1.00 0.00 H new ATOM 247 N ALA A 17 -0.223 -4.153 -7.211 1.00 0.00 N ATOM 248 CA ALA A 17 -1.153 -3.175 -6.553 1.00 0.00 C ATOM 249 C ALA A 17 -2.623 -3.540 -6.817 1.00 0.00 C ATOM 250 O ALA A 17 -3.512 -3.101 -6.115 1.00 0.00 O ATOM 251 CB ALA A 17 -0.874 -1.773 -7.101 1.00 0.00 C ATOM 0 H ALA A 17 0.572 -3.730 -7.690 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.981 -3.205 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.546 -1.057 -6.628 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.159 -1.498 -6.887 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.036 -1.765 -8.179 1.00 0.00 H new ATOM 257 N SER A 18 -2.888 -4.345 -7.814 1.00 0.00 N ATOM 258 CA SER A 18 -4.299 -4.738 -8.112 1.00 0.00 C ATOM 259 C SER A 18 -4.742 -5.833 -7.135 1.00 0.00 C ATOM 260 O SER A 18 -5.859 -6.307 -7.187 1.00 0.00 O ATOM 261 CB SER A 18 -4.383 -5.273 -9.542 1.00 0.00 C ATOM 262 OG SER A 18 -5.712 -5.705 -9.804 1.00 0.00 O ATOM 0 H SER A 18 -2.187 -4.748 -8.436 1.00 0.00 H new ATOM 0 HA SER A 18 -4.949 -3.870 -8.005 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.094 -4.497 -10.251 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.686 -6.101 -9.675 1.00 0.00 H new ATOM 0 HG SER A 18 -6.092 -6.103 -8.993 1.00 0.00 H new ATOM 268 N ALA A 19 -3.871 -6.241 -6.244 1.00 0.00 N ATOM 269 CA ALA A 19 -4.233 -7.312 -5.258 1.00 0.00 C ATOM 270 C ALA A 19 -4.843 -6.674 -4.012 1.00 0.00 C ATOM 271 O ALA A 19 -4.937 -7.287 -2.967 1.00 0.00 O ATOM 272 CB ALA A 19 -2.975 -8.088 -4.866 1.00 0.00 C ATOM 0 H ALA A 19 -2.922 -5.878 -6.156 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.956 -7.991 -5.710 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.236 -8.867 -4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.537 -8.544 -5.754 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.253 -7.407 -4.415 1.00 0.00 H new ATOM 278 N ILE A 20 -5.263 -5.440 -4.120 1.00 0.00 N ATOM 279 CA ILE A 20 -5.881 -4.727 -2.953 1.00 0.00 C ATOM 280 C ILE A 20 -6.993 -3.804 -3.484 1.00 0.00 C ATOM 281 O ILE A 20 -7.751 -4.173 -4.359 1.00 0.00 O ATOM 282 CB ILE A 20 -4.806 -3.896 -2.194 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.466 -4.667 -2.124 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.282 -3.601 -0.756 1.00 0.00 C ATOM 285 CD1 ILE A 20 -2.411 -3.826 -1.409 1.00 0.00 C ATOM 0 H ILE A 20 -5.205 -4.887 -4.975 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.299 -5.451 -2.254 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.658 -2.963 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.608 -5.611 -1.597 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.126 -4.912 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.523 -3.019 -0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.213 -3.035 -0.790 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.447 -4.540 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.473 -4.379 -1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.258 -2.894 -1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.748 -3.604 -0.396 1.00 0.00 H new ATOM 297 N LYS A 21 -7.091 -2.611 -2.963 1.00 0.00 N ATOM 298 CA LYS A 21 -8.144 -1.662 -3.429 1.00 0.00 C ATOM 299 C LYS A 21 -7.884 -0.288 -2.805 1.00 0.00 C ATOM 300 O LYS A 21 -7.752 -0.160 -1.604 1.00 0.00 O ATOM 301 CB LYS A 21 -9.524 -2.167 -2.986 1.00 0.00 C ATOM 302 CG LYS A 21 -10.614 -1.193 -3.463 1.00 0.00 C ATOM 303 CD LYS A 21 -12.005 -1.825 -3.286 1.00 0.00 C ATOM 304 CE LYS A 21 -12.306 -2.063 -1.796 1.00 0.00 C ATOM 305 NZ LYS A 21 -13.768 -2.286 -1.621 1.00 0.00 N ATOM 0 H LYS A 21 -6.482 -2.250 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.118 -1.589 -4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.707 -3.160 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.556 -2.259 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.554 -0.263 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.452 -0.939 -4.511 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.764 -1.172 -3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.053 -2.770 -3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.748 -2.927 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.984 -1.205 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.977 -2.447 -0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.289 -1.449 -1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.061 -3.117 -2.173 1.00 0.00 H new ATOM 319 N GLY A 22 -7.801 0.743 -3.606 1.00 0.00 N ATOM 320 CA GLY A 22 -7.540 2.103 -3.043 1.00 0.00 C ATOM 321 C GLY A 22 -8.757 2.611 -2.313 1.00 0.00 C ATOM 322 O GLY A 22 -9.637 3.225 -2.878 1.00 0.00 O ATOM 0 H GLY A 22 -7.902 0.703 -4.620 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.689 2.065 -2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.276 2.791 -3.846 1.00 0.00 H new ATOM 326 N THR A 23 -8.807 2.349 -1.048 1.00 0.00 N ATOM 327 CA THR A 23 -9.956 2.796 -0.228 1.00 0.00 C ATOM 328 C THR A 23 -9.693 4.224 0.292 1.00 0.00 C ATOM 329 O THR A 23 -10.264 4.654 1.275 1.00 0.00 O ATOM 330 CB THR A 23 -10.105 1.772 0.913 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.464 1.715 1.322 1.00 0.00 O ATOM 332 CG2 THR A 23 -9.216 2.118 2.129 1.00 0.00 C ATOM 0 H THR A 23 -8.089 1.835 -0.537 1.00 0.00 H new ATOM 0 HA THR A 23 -10.883 2.841 -0.800 1.00 0.00 H new ATOM 0 HB THR A 23 -9.780 0.804 0.532 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.560 1.063 2.047 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.356 1.368 2.907 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.170 2.133 1.823 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.494 3.098 2.516 1.00 0.00 H new ATOM 340 N GLY A 24 -8.818 4.955 -0.359 1.00 0.00 N ATOM 341 CA GLY A 24 -8.489 6.335 0.087 1.00 0.00 C ATOM 342 C GLY A 24 -9.493 7.346 -0.475 1.00 0.00 C ATOM 343 O GLY A 24 -10.587 7.495 0.034 1.00 0.00 O ATOM 0 H GLY A 24 -8.315 4.644 -1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.493 6.380 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.482 6.596 -0.239 1.00 0.00 H new ATOM 347 N VAL A 25 -9.112 8.062 -1.510 1.00 0.00 N ATOM 348 CA VAL A 25 -10.032 9.111 -2.112 1.00 0.00 C ATOM 349 C VAL A 25 -10.709 8.572 -3.392 1.00 0.00 C ATOM 350 O VAL A 25 -10.169 8.703 -4.473 1.00 0.00 O ATOM 351 CB VAL A 25 -9.191 10.358 -2.471 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.067 11.420 -3.163 1.00 0.00 C ATOM 353 CG2 VAL A 25 -8.588 10.960 -1.190 1.00 0.00 C ATOM 0 H VAL A 25 -8.206 7.972 -1.970 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.807 9.365 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.395 10.055 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.458 12.290 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.490 11.003 -4.077 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.874 11.719 -2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.996 11.839 -1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.390 11.248 -0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.950 10.221 -0.706 1.00 0.00 H new ATOM 363 N GLY A 26 -11.892 7.980 -3.305 1.00 0.00 N ATOM 364 CA GLY A 26 -12.563 7.469 -4.539 1.00 0.00 C ATOM 365 C GLY A 26 -11.709 6.390 -5.219 1.00 0.00 C ATOM 366 O GLY A 26 -12.200 5.642 -6.042 1.00 0.00 O ATOM 0 H GLY A 26 -12.408 7.835 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.540 7.058 -4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.735 8.293 -5.232 1.00 0.00 H new ATOM 370 N GLY A 27 -10.441 6.288 -4.894 1.00 0.00 N ATOM 371 CA GLY A 27 -9.590 5.243 -5.538 1.00 0.00 C ATOM 372 C GLY A 27 -8.111 5.638 -5.472 1.00 0.00 C ATOM 373 O GLY A 27 -7.486 5.906 -6.478 1.00 0.00 O ATOM 0 H GLY A 27 -9.964 6.880 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.739 4.286 -5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.891 5.111 -6.577 1.00 0.00 H new ATOM 377 N ARG A 28 -7.546 5.641 -4.291 1.00 0.00 N ATOM 378 CA ARG A 28 -6.092 5.974 -4.114 1.00 0.00 C ATOM 379 C ARG A 28 -5.523 4.946 -3.138 1.00 0.00 C ATOM 380 O ARG A 28 -6.219 4.460 -2.270 1.00 0.00 O ATOM 381 CB ARG A 28 -5.939 7.404 -3.544 1.00 0.00 C ATOM 382 CG ARG A 28 -6.045 8.466 -4.674 1.00 0.00 C ATOM 383 CD ARG A 28 -4.681 8.677 -5.354 1.00 0.00 C ATOM 384 NE ARG A 28 -4.806 9.740 -6.397 1.00 0.00 N ATOM 385 CZ ARG A 28 -3.737 10.298 -6.907 1.00 0.00 C ATOM 386 NH1 ARG A 28 -2.550 9.935 -6.501 1.00 0.00 N ATOM 387 NH2 ARG A 28 -3.858 11.220 -7.822 1.00 0.00 N ATOM 0 H ARG A 28 -8.037 5.423 -3.424 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.561 5.942 -5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.710 7.586 -2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.977 7.498 -3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.779 8.145 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.400 9.410 -4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.934 8.964 -4.614 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.340 7.746 -5.807 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.730 10.033 -6.714 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.454 9.215 -5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.719 10.371 -6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.785 11.505 -8.139 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.026 11.656 -8.220 1.00 0.00 H new ATOM 401 N LEU A 29 -4.275 4.585 -3.281 1.00 0.00 N ATOM 402 CA LEU A 29 -3.687 3.555 -2.368 1.00 0.00 C ATOM 403 C LEU A 29 -3.145 4.227 -1.107 1.00 0.00 C ATOM 404 O LEU A 29 -2.283 5.081 -1.165 1.00 0.00 O ATOM 405 CB LEU A 29 -2.565 2.828 -3.114 1.00 0.00 C ATOM 406 CG LEU A 29 -1.947 1.712 -2.248 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.009 0.644 -1.882 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.802 1.067 -3.044 1.00 0.00 C ATOM 0 H LEU A 29 -3.638 4.955 -3.986 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.451 2.837 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.957 2.400 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.792 3.542 -3.397 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.571 2.137 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.549 -0.132 -1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.819 1.113 -1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.407 0.199 -2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.348 0.273 -2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.194 0.648 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.050 1.821 -3.276 1.00 0.00 H new ATOM 420 N THR A 30 -3.654 3.830 0.040 1.00 0.00 N ATOM 421 CA THR A 30 -3.201 4.408 1.346 1.00 0.00 C ATOM 422 C THR A 30 -2.370 3.352 2.089 1.00 0.00 C ATOM 423 O THR A 30 -2.579 2.164 1.940 1.00 0.00 O ATOM 424 CB THR A 30 -4.445 4.802 2.161 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.424 3.781 2.041 1.00 0.00 O ATOM 426 CG2 THR A 30 -5.031 6.108 1.616 1.00 0.00 C ATOM 0 H THR A 30 -4.378 3.116 0.124 1.00 0.00 H new ATOM 0 HA THR A 30 -2.584 5.293 1.192 1.00 0.00 H new ATOM 0 HB THR A 30 -4.161 4.934 3.205 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.142 2.995 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.912 6.382 2.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.286 6.900 1.691 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.313 5.972 0.572 1.00 0.00 H new ATOM 434 N ARG A 31 -1.405 3.781 2.859 1.00 0.00 N ATOM 435 CA ARG A 31 -0.525 2.816 3.585 1.00 0.00 C ATOM 436 C ARG A 31 -1.289 2.105 4.719 1.00 0.00 C ATOM 437 O ARG A 31 -0.889 1.057 5.186 1.00 0.00 O ATOM 438 CB ARG A 31 0.660 3.584 4.184 1.00 0.00 C ATOM 439 CG ARG A 31 1.688 2.600 4.755 1.00 0.00 C ATOM 440 CD ARG A 31 2.922 3.370 5.228 1.00 0.00 C ATOM 441 NE ARG A 31 3.503 4.129 4.079 1.00 0.00 N ATOM 442 CZ ARG A 31 4.384 5.074 4.287 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.765 5.363 5.503 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.885 5.730 3.277 1.00 0.00 N ATOM 0 H ARG A 31 -1.187 4.765 3.018 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.181 2.060 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.125 4.206 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.310 4.254 4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.253 2.044 5.585 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.970 1.871 3.996 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.651 4.055 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.662 2.680 5.634 1.00 0.00 H new ATOM 0 HE ARG A 31 3.211 3.909 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.375 4.851 6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.452 6.100 5.661 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.590 5.506 2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.572 6.467 3.438 1.00 0.00 H new ATOM 458 N GLU A 32 -2.364 2.677 5.189 1.00 0.00 N ATOM 459 CA GLU A 32 -3.116 2.048 6.322 1.00 0.00 C ATOM 460 C GLU A 32 -3.716 0.685 5.932 1.00 0.00 C ATOM 461 O GLU A 32 -4.015 -0.124 6.788 1.00 0.00 O ATOM 462 CB GLU A 32 -4.237 2.998 6.774 1.00 0.00 C ATOM 463 CG GLU A 32 -5.330 3.098 5.693 1.00 0.00 C ATOM 464 CD GLU A 32 -6.266 4.270 6.006 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.768 5.363 6.208 1.00 0.00 O ATOM 466 OE2 GLU A 32 -7.467 4.051 6.037 1.00 0.00 O ATOM 0 H GLU A 32 -2.757 3.552 4.841 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.413 1.874 7.137 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.672 2.639 7.707 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.825 3.987 6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.873 3.237 4.713 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.898 2.169 5.650 1.00 0.00 H new ATOM 473 N ASP A 33 -3.918 0.424 4.664 1.00 0.00 N ATOM 474 CA ASP A 33 -4.524 -0.884 4.241 1.00 0.00 C ATOM 475 C ASP A 33 -3.419 -1.903 3.939 1.00 0.00 C ATOM 476 O ASP A 33 -3.324 -2.914 4.607 1.00 0.00 O ATOM 477 CB ASP A 33 -5.361 -0.655 2.980 1.00 0.00 C ATOM 478 CG ASP A 33 -6.396 0.438 3.249 1.00 0.00 C ATOM 479 OD1 ASP A 33 -7.301 0.192 4.029 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.264 1.505 2.672 1.00 0.00 O ATOM 0 H ASP A 33 -3.690 1.060 3.900 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.151 -1.270 5.044 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.717 -0.365 2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.859 -1.579 2.688 1.00 0.00 H new ATOM 485 N VAL A 34 -2.590 -1.664 2.931 1.00 0.00 N ATOM 486 CA VAL A 34 -1.496 -2.637 2.590 1.00 0.00 C ATOM 487 C VAL A 34 -0.824 -3.157 3.874 1.00 0.00 C ATOM 488 O VAL A 34 -0.379 -4.285 3.941 1.00 0.00 O ATOM 489 CB VAL A 34 -0.456 -1.940 1.691 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.377 -2.998 0.949 1.00 0.00 C ATOM 491 CG2 VAL A 34 -1.184 -1.051 0.669 1.00 0.00 C ATOM 0 H VAL A 34 -2.629 -0.837 2.335 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.924 -3.486 2.057 1.00 0.00 H new ATOM 0 HB VAL A 34 0.204 -1.328 2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.112 -2.503 0.314 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.891 -3.630 1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.280 -3.612 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.452 -0.556 0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.843 -1.666 0.056 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.774 -0.300 1.195 1.00 0.00 H new ATOM 501 N GLU A 35 -0.775 -2.342 4.901 1.00 0.00 N ATOM 502 CA GLU A 35 -0.165 -2.787 6.189 1.00 0.00 C ATOM 503 C GLU A 35 -1.216 -3.612 6.964 1.00 0.00 C ATOM 504 O GLU A 35 -0.909 -4.689 7.434 1.00 0.00 O ATOM 505 CB GLU A 35 0.270 -1.543 7.001 1.00 0.00 C ATOM 506 CG GLU A 35 1.691 -1.097 6.595 1.00 0.00 C ATOM 507 CD GLU A 35 1.784 -0.919 5.075 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.808 -0.488 4.485 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.833 -1.217 4.528 1.00 0.00 O ATOM 0 H GLU A 35 -1.132 -1.387 4.900 1.00 0.00 H new ATOM 0 HA GLU A 35 0.715 -3.405 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.434 -0.728 6.833 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.245 -1.771 8.067 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.941 -0.160 7.093 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.419 -1.837 6.926 1.00 0.00 H new ATOM 516 N LYS A 36 -2.459 -3.138 7.095 1.00 0.00 N ATOM 517 CA LYS A 36 -3.499 -3.942 7.832 1.00 0.00 C ATOM 518 C LYS A 36 -3.431 -5.408 7.374 1.00 0.00 C ATOM 519 O LYS A 36 -3.561 -6.327 8.157 1.00 0.00 O ATOM 520 CB LYS A 36 -4.889 -3.377 7.526 1.00 0.00 C ATOM 521 CG LYS A 36 -5.935 -4.088 8.388 1.00 0.00 C ATOM 522 CD LYS A 36 -7.300 -3.428 8.184 1.00 0.00 C ATOM 523 CE LYS A 36 -8.367 -4.211 8.951 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.073 -4.153 10.411 1.00 0.00 N ATOM 0 H LYS A 36 -2.783 -2.244 6.726 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.311 -3.886 8.904 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.908 -2.305 7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.122 -3.511 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.986 -5.143 8.120 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.649 -4.040 9.439 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.272 -2.395 8.532 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.547 -3.400 7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.354 -3.793 8.751 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.385 -5.247 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.917 -4.440 10.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.287 -4.797 10.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.810 -3.182 10.674 1.00 0.00 H new ATOM 538 N HIS A 37 -3.173 -5.615 6.112 1.00 0.00 N ATOM 539 CA HIS A 37 -3.029 -6.993 5.580 1.00 0.00 C ATOM 540 C HIS A 37 -1.783 -7.580 6.236 1.00 0.00 C ATOM 541 O HIS A 37 -1.861 -8.411 7.119 1.00 0.00 O ATOM 542 CB HIS A 37 -2.846 -6.921 4.055 1.00 0.00 C ATOM 543 CG HIS A 37 -2.573 -8.290 3.491 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.686 -9.442 4.254 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.193 -8.705 2.236 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.379 -10.484 3.460 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.072 -10.091 2.221 1.00 0.00 N ATOM 0 H HIS A 37 -3.055 -4.875 5.420 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.903 -7.609 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.742 -6.504 3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.021 -6.251 3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.016 -8.055 1.392 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.381 -11.514 3.785 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.806 -10.681 1.432 1.00 0.00 H new ATOM 555 N LEU A 38 -0.632 -7.117 5.834 1.00 0.00 N ATOM 556 CA LEU A 38 0.632 -7.611 6.465 1.00 0.00 C ATOM 557 C LEU A 38 0.587 -7.266 7.976 1.00 0.00 C ATOM 558 O LEU A 38 -0.112 -7.920 8.724 1.00 0.00 O ATOM 559 CB LEU A 38 1.836 -6.914 5.818 1.00 0.00 C ATOM 560 CG LEU A 38 1.876 -7.195 4.299 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.828 -6.196 3.629 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.364 -8.635 4.024 1.00 0.00 C ATOM 0 H LEU A 38 -0.508 -6.421 5.099 1.00 0.00 H new ATOM 0 HA LEU A 38 0.727 -8.688 6.325 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.778 -5.840 5.993 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.758 -7.264 6.282 1.00 0.00 H new ATOM 0 HG LEU A 38 0.871 -7.086 3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.861 -6.388 2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.473 -5.181 3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.828 -6.308 4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.385 -8.813 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.366 -8.764 4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.685 -9.346 4.496 1.00 0.00 H new ATOM 574 N ALA A 39 1.307 -6.243 8.452 1.00 0.00 N ATOM 575 CA ALA A 39 1.243 -5.909 9.908 1.00 0.00 C ATOM 576 C ALA A 39 1.473 -7.168 10.752 1.00 0.00 C ATOM 577 O ALA A 39 0.977 -7.288 11.855 1.00 0.00 O ATOM 578 CB ALA A 39 -0.131 -5.310 10.232 1.00 0.00 C ATOM 0 H ALA A 39 1.918 -5.648 7.893 1.00 0.00 H new ATOM 0 HA ALA A 39 2.022 -5.184 10.143 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.180 -5.066 11.293 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.281 -4.405 9.644 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.910 -6.033 9.990 1.00 0.00 H new ATOM 584 N LYS A 40 2.223 -8.104 10.239 1.00 0.00 N ATOM 585 CA LYS A 40 2.490 -9.357 11.004 1.00 0.00 C ATOM 586 C LYS A 40 1.161 -10.082 11.261 1.00 0.00 C ATOM 587 O LYS A 40 0.911 -11.072 10.593 1.00 0.00 O ATOM 588 CB LYS A 40 3.185 -8.994 12.340 1.00 0.00 C ATOM 589 CG LYS A 40 4.057 -10.159 12.844 1.00 0.00 C ATOM 590 CD LYS A 40 3.226 -11.450 12.944 1.00 0.00 C ATOM 591 CE LYS A 40 4.001 -12.505 13.740 1.00 0.00 C ATOM 592 NZ LYS A 40 3.250 -13.792 13.721 1.00 0.00 N ATOM 593 OXT LYS A 40 0.419 -9.634 12.120 1.00 0.00 O ATOM 0 H LYS A 40 2.664 -8.056 9.321 1.00 0.00 H new ATOM 0 HA LYS A 40 3.144 -10.018 10.436 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.802 -8.106 12.203 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.433 -8.747 13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.897 -10.312 12.166 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.475 -9.912 13.820 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.272 -11.243 13.429 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.001 -11.827 11.946 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.993 -12.644 13.310 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.143 -12.169 14.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.776 -14.509 14.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.313 -13.653 14.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.137 -14.113 12.738 1.00 0.00 H new TER 607 LYS A 40