USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 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 39 LYS NZ :NH3+ -139:sc= -0.104 (180deg=-2.06!) USER MOD Set 1.2: A 45 TYR OH : rot 165:sc= 0.953 USER MOD Set 2.1: A 14 CYS SG : rot -121:sc= -7.16! USER MOD Set 2.2: A 23 CYS SG : rot -5:sc= -1.91! USER MOD Single : A 1 GLY N :NH3+ -160:sc= 0.00313 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0843 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.119) USER MOD Single : A 7 THR OG1 : rot -1:sc= 0.193 USER MOD Single : A 8 THR OG1 : rot 71:sc= 0.342 USER MOD Single : A 9 MET CE :methyl 136:sc= -0.0394 (180deg=-0.584) USER MOD Single : A 11 GLN : amide:sc= -1.8 K(o=-1.8,f=-0.016) USER MOD Single : A 16 HIS : no HE2:sc= -1.56 X(o=-1.6,f=-1.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -158:sc= -0.164 (180deg=-0.959) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0.179 (180deg=3.61e-05) USER MOD Single : A 26 CYS SG : rot 159:sc= -3.51! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.3) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 164:sc= -0.093 (180deg=-0.457) USER MOD Single : A 70 THR OG1 : rot 93:sc= 0.605 USER MOD Single : A 71 GLN : amide:sc= 0.721 K(o=0.72,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.089 -9.674 1.475 1.00100.00 N ATOM 2 CA GLY A 1 -13.856 -9.063 0.149 1.00100.00 C ATOM 3 C GLY A 1 -13.538 -10.140 -0.833 1.00100.00 C ATOM 4 O GLY A 1 -14.202 -11.177 -0.868 1.00100.00 O ATOM 0 H1 GLY A 1 -14.628 -9.014 2.072 1.00100.00 H new ATOM 0 H2 GLY A 1 -14.628 -10.556 1.361 1.00100.00 H new ATOM 0 H3 GLY A 1 -13.176 -9.882 1.927 1.00100.00 H new ATOM 0 HA2 GLY A 1 -14.739 -8.510 -0.171 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.035 -8.348 0.203 1.00100.00 H new ATOM 10 N SER A 2 -12.503 -9.887 -1.666 1.00100.00 N ATOM 11 CA SER A 2 -12.057 -10.829 -2.660 1.00100.00 C ATOM 12 C SER A 2 -11.195 -11.865 -1.981 1.00100.00 C ATOM 13 O SER A 2 -10.793 -11.698 -0.824 1.00100.00 O ATOM 14 CB SER A 2 -11.274 -10.164 -3.816 1.00100.00 C ATOM 15 OG SER A 2 -11.028 -11.100 -4.842 1.00100.00 O ATOM 0 H SER A 2 -11.969 -9.018 -1.650 1.00100.00 H new ATOM 0 HA SER A 2 -12.938 -11.285 -3.111 1.00100.00 H new ATOM 0 HB2 SER A 2 -11.841 -9.321 -4.211 1.00100.00 H new ATOM 0 HB3 SER A 2 -10.330 -9.766 -3.443 1.00100.00 H new ATOM 0 HG SER A 2 -10.533 -10.667 -5.569 1.00100.00 H new ATOM 21 N THR A 3 -10.906 -12.982 -2.697 1.00100.00 N ATOM 22 CA THR A 3 -10.097 -14.056 -2.179 1.00100.00 C ATOM 23 C THR A 3 -8.661 -13.640 -2.401 1.00100.00 C ATOM 24 O THR A 3 -7.955 -14.107 -3.299 1.00100.00 O ATOM 25 CB THR A 3 -10.412 -15.390 -2.828 1.00100.00 C ATOM 26 OG1 THR A 3 -11.786 -15.666 -2.681 1.00100.00 O ATOM 27 CG2 THR A 3 -9.608 -16.508 -2.166 1.00100.00 C ATOM 0 H THR A 3 -11.240 -13.139 -3.648 1.00100.00 H new ATOM 0 HA THR A 3 -10.302 -14.216 -1.120 1.00100.00 H new ATOM 0 HB THR A 3 -10.148 -15.338 -3.884 1.00100.00 H new ATOM 0 HG1 THR A 3 -11.993 -16.527 -3.101 1.00100.00 H new ATOM 0 HG21 THR A 3 -9.846 -17.459 -2.643 1.00100.00 H new ATOM 0 HG22 THR A 3 -8.543 -16.304 -2.275 1.00100.00 H new ATOM 0 HG23 THR A 3 -9.861 -16.560 -1.107 1.00100.00 H new ATOM 35 N ALA A 4 -8.244 -12.676 -1.564 1.00100.00 N ATOM 36 CA ALA A 4 -6.934 -12.100 -1.551 1.00100.00 C ATOM 37 C ALA A 4 -6.597 -11.888 -0.110 1.00100.00 C ATOM 38 O ALA A 4 -7.479 -11.807 0.754 1.00100.00 O ATOM 39 CB ALA A 4 -6.871 -10.731 -2.258 1.00100.00 C ATOM 0 H ALA A 4 -8.856 -12.274 -0.854 1.00100.00 H new ATOM 0 HA ALA A 4 -6.247 -12.764 -2.076 1.00100.00 H new ATOM 0 HB1 ALA A 4 -5.852 -10.346 -2.215 1.00100.00 H new ATOM 0 HB2 ALA A 4 -7.172 -10.845 -3.299 1.00100.00 H new ATOM 0 HB3 ALA A 4 -7.544 -10.033 -1.760 1.00100.00 H new ATOM 45 N MET A 5 -5.280 -11.796 0.175 1.00100.00 N ATOM 46 CA MET A 5 -4.792 -11.594 1.513 1.00100.00 C ATOM 47 C MET A 5 -5.249 -10.273 2.063 1.00100.00 C ATOM 48 O MET A 5 -5.475 -9.322 1.314 1.00100.00 O ATOM 49 CB MET A 5 -3.254 -11.704 1.644 1.00100.00 C ATOM 50 CG MET A 5 -2.602 -10.554 0.883 1.00100.00 C ATOM 51 SD MET A 5 -0.794 -10.584 0.860 1.00100.00 S ATOM 52 CE MET A 5 -0.554 -11.960 -0.291 1.00100.00 C ATOM 0 H MET A 5 -4.545 -11.862 -0.529 1.00100.00 H new ATOM 0 HA MET A 5 -5.219 -12.409 2.098 1.00100.00 H new ATOM 0 HB2 MET A 5 -2.963 -11.672 2.694 1.00100.00 H new ATOM 0 HB3 MET A 5 -2.911 -12.659 1.247 1.00100.00 H new ATOM 0 HG2 MET A 5 -2.964 -10.566 -0.145 1.00100.00 H new ATOM 0 HG3 MET A 5 -2.930 -9.613 1.325 1.00100.00 H new ATOM 0 HE1 MET A 5 0.003 -12.756 0.204 1.00100.00 H new ATOM 0 HE2 MET A 5 -1.524 -12.340 -0.611 1.00100.00 H new ATOM 0 HE3 MET A 5 0.004 -11.614 -1.161 1.00100.00 H new ATOM 62 N ALA A 6 -5.634 -10.306 3.358 1.00100.00 N ATOM 63 CA ALA A 6 -6.122 -9.186 4.121 1.00100.00 C ATOM 64 C ALA A 6 -7.359 -8.550 3.530 1.00100.00 C ATOM 65 O ALA A 6 -7.564 -7.338 3.640 1.00100.00 O ATOM 66 CB ALA A 6 -5.022 -8.124 4.377 1.00100.00 C ATOM 0 H ALA A 6 -5.603 -11.166 3.906 1.00100.00 H new ATOM 0 HA ALA A 6 -6.415 -9.604 5.084 1.00100.00 H new ATOM 0 HB1 ALA A 6 -5.439 -7.300 4.956 1.00100.00 H new ATOM 0 HB2 ALA A 6 -4.200 -8.577 4.932 1.00100.00 H new ATOM 0 HB3 ALA A 6 -4.652 -7.747 3.424 1.00100.00 H new ATOM 72 N THR A 7 -8.224 -9.395 2.906 1.00100.00 N ATOM 73 CA THR A 7 -9.478 -9.041 2.280 1.00100.00 C ATOM 74 C THR A 7 -9.371 -7.881 1.323 1.00100.00 C ATOM 75 O THR A 7 -10.142 -6.921 1.394 1.00100.00 O ATOM 76 CB THR A 7 -10.653 -8.906 3.238 1.00100.00 C ATOM 77 OG1 THR A 7 -10.406 -7.868 4.161 1.00100.00 O ATOM 78 CG2 THR A 7 -10.870 -10.219 3.990 1.00100.00 C ATOM 0 H THR A 7 -8.031 -10.394 2.836 1.00100.00 H new ATOM 0 HA THR A 7 -9.715 -9.914 1.671 1.00100.00 H new ATOM 0 HB THR A 7 -11.549 -8.670 2.663 1.00100.00 H new ATOM 0 HG1 THR A 7 -9.523 -7.480 3.988 1.00100.00 H new ATOM 0 HG21 THR A 7 -11.713 -10.112 4.673 1.00100.00 H new ATOM 0 HG22 THR A 7 -11.080 -11.016 3.277 1.00100.00 H new ATOM 0 HG23 THR A 7 -9.973 -10.466 4.557 1.00100.00 H new ATOM 86 N THR A 8 -8.371 -7.945 0.414 1.00100.00 N ATOM 87 CA THR A 8 -8.157 -6.901 -0.559 1.00100.00 C ATOM 88 C THR A 8 -9.275 -6.963 -1.580 1.00100.00 C ATOM 89 O THR A 8 -9.630 -8.032 -2.078 1.00100.00 O ATOM 90 CB THR A 8 -6.799 -7.008 -1.231 1.00100.00 C ATOM 91 OG1 THR A 8 -5.795 -7.078 -0.250 1.00100.00 O ATOM 92 CG2 THR A 8 -6.509 -5.817 -2.137 1.00100.00 C ATOM 0 H THR A 8 -7.710 -8.719 0.351 1.00100.00 H new ATOM 0 HA THR A 8 -8.166 -5.938 -0.049 1.00100.00 H new ATOM 0 HB THR A 8 -6.811 -7.909 -1.844 1.00100.00 H new ATOM 0 HG1 THR A 8 -5.838 -7.947 0.201 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.527 -5.939 -2.595 1.00100.00 H new ATOM 0 HG22 THR A 8 -7.269 -5.760 -2.917 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.523 -4.900 -1.548 1.00100.00 H new ATOM 100 N MET A 9 -9.866 -5.780 -1.872 1.00100.00 N ATOM 101 CA MET A 9 -10.942 -5.607 -2.821 1.00100.00 C ATOM 102 C MET A 9 -10.423 -5.283 -4.204 1.00100.00 C ATOM 103 O MET A 9 -11.198 -5.239 -5.161 1.00100.00 O ATOM 104 CB MET A 9 -11.898 -4.463 -2.422 1.00100.00 C ATOM 105 CG MET A 9 -12.925 -4.915 -1.387 1.00100.00 C ATOM 106 SD MET A 9 -12.264 -5.348 0.239 1.00100.00 S ATOM 107 CE MET A 9 -11.656 -3.724 0.759 1.00100.00 C ATOM 0 H MET A 9 -9.583 -4.906 -1.429 1.00100.00 H new ATOM 0 HA MET A 9 -11.475 -6.558 -2.822 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.320 -3.630 -2.021 1.00100.00 H new ATOM 0 HB3 MET A 9 -12.414 -4.095 -3.309 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.659 -4.120 -1.260 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.457 -5.779 -1.784 1.00100.00 H new ATOM 0 HE1 MET A 9 -11.935 -3.546 1.797 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.570 -3.695 0.665 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.096 -2.952 0.128 1.00100.00 H new ATOM 117 N GLU A 10 -9.077 -5.203 -4.352 1.00100.00 N ATOM 118 CA GLU A 10 -8.338 -4.902 -5.555 1.00100.00 C ATOM 119 C GLU A 10 -8.696 -3.565 -6.154 1.00100.00 C ATOM 120 O GLU A 10 -8.720 -3.380 -7.373 1.00100.00 O ATOM 121 CB GLU A 10 -8.376 -6.057 -6.588 1.00100.00 C ATOM 122 CG GLU A 10 -7.894 -7.349 -5.927 1.00100.00 C ATOM 123 CD GLU A 10 -7.883 -8.518 -6.905 1.00100.00 C ATOM 124 OE1 GLU A 10 -8.726 -8.505 -7.828 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -7.033 -9.413 -6.703 1.00100.00 O ATOM 0 H GLU A 10 -8.454 -5.363 -3.560 1.00100.00 H new ATOM 0 HA GLU A 10 -7.297 -4.812 -5.245 1.00100.00 H new ATOM 0 HB2 GLU A 10 -9.390 -6.186 -6.967 1.00100.00 H new ATOM 0 HB3 GLU A 10 -7.744 -5.816 -7.443 1.00100.00 H new ATOM 0 HG2 GLU A 10 -6.891 -7.200 -5.528 1.00100.00 H new ATOM 0 HG3 GLU A 10 -8.541 -7.588 -5.083 1.00100.00 H new ATOM 132 N GLN A 11 -8.967 -2.585 -5.260 1.00100.00 N ATOM 133 CA GLN A 11 -9.298 -1.239 -5.639 1.00100.00 C ATOM 134 C GLN A 11 -8.314 -0.260 -5.031 1.00100.00 C ATOM 135 O GLN A 11 -8.638 0.912 -4.828 1.00100.00 O ATOM 136 CB GLN A 11 -10.773 -0.848 -5.355 1.00100.00 C ATOM 137 CG GLN A 11 -11.160 -1.062 -3.897 1.00100.00 C ATOM 138 CD GLN A 11 -12.604 -0.641 -3.652 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.976 0.495 -3.931 1.00100.00 O ATOM 140 NE2 GLN A 11 -13.418 -1.558 -3.123 1.00100.00 N ATOM 0 H GLN A 11 -8.955 -2.734 -4.251 1.00100.00 H new ATOM 0 HA GLN A 11 -9.208 -1.189 -6.724 1.00100.00 H new ATOM 0 HB2 GLN A 11 -10.926 0.198 -5.619 1.00100.00 H new ATOM 0 HB3 GLN A 11 -11.432 -1.437 -5.993 1.00100.00 H new ATOM 0 HG2 GLN A 11 -11.033 -2.112 -3.633 1.00100.00 H new ATOM 0 HG3 GLN A 11 -10.495 -0.488 -3.252 1.00100.00 H new ATOM 0 HE21 GLN A 11 -13.064 -2.490 -2.907 1.00100.00 H new ATOM 0 HE22 GLN A 11 -14.393 -1.326 -2.935 1.00100.00 H new ATOM 149 N GLU A 12 -7.070 -0.736 -4.749 1.00100.00 N ATOM 150 CA GLU A 12 -5.975 0.025 -4.185 1.00100.00 C ATOM 151 C GLU A 12 -6.279 0.766 -2.906 1.00100.00 C ATOM 152 O GLU A 12 -6.073 1.978 -2.796 1.00100.00 O ATOM 153 CB GLU A 12 -5.276 0.930 -5.229 1.00100.00 C ATOM 154 CG GLU A 12 -4.680 0.096 -6.361 1.00100.00 C ATOM 155 CD GLU A 12 -3.927 0.965 -7.364 1.00100.00 C ATOM 156 OE1 GLU A 12 -3.901 2.198 -7.157 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -3.384 0.374 -8.322 1.00100.00 O ATOM 0 H GLU A 12 -6.816 -1.708 -4.925 1.00100.00 H new ATOM 0 HA GLU A 12 -5.266 -0.745 -3.882 1.00100.00 H new ATOM 0 HB2 GLU A 12 -5.993 1.643 -5.636 1.00100.00 H new ATOM 0 HB3 GLU A 12 -4.489 1.509 -4.746 1.00100.00 H new ATOM 0 HG2 GLU A 12 -4.003 -0.651 -5.946 1.00100.00 H new ATOM 0 HG3 GLU A 12 -5.476 -0.445 -6.873 1.00100.00 H new ATOM 164 N ILE A 13 -6.813 0.021 -1.909 1.00100.00 N ATOM 165 CA ILE A 13 -7.161 0.607 -0.641 1.00100.00 C ATOM 166 C ILE A 13 -6.175 0.248 0.439 1.00100.00 C ATOM 167 O ILE A 13 -5.915 -0.921 0.726 1.00100.00 O ATOM 168 CB ILE A 13 -8.581 0.296 -0.160 1.00100.00 C ATOM 169 CG1 ILE A 13 -8.892 -1.197 0.047 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.554 0.929 -1.151 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.727 -2.083 -1.190 1.00100.00 C ATOM 0 H ILE A 13 -7.002 -0.979 -1.980 1.00100.00 H new ATOM 0 HA ILE A 13 -7.122 1.680 -0.831 1.00100.00 H new ATOM 0 HB ILE A 13 -8.687 0.720 0.838 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.243 -1.579 0.835 1.00100.00 H new ATOM 0 HG13 ILE A 13 -9.917 -1.290 0.405 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.578 0.725 -0.836 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.392 2.006 -1.183 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.389 0.508 -2.143 1.00100.00 H new ATOM 0 HD11 ILE A 13 -8.971 -3.114 -0.934 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.396 -1.737 -1.978 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.696 -2.030 -1.541 1.00100.00 H new ATOM 183 N CYS A 14 -5.563 1.309 0.999 1.00100.00 N ATOM 184 CA CYS A 14 -4.599 1.296 2.074 1.00100.00 C ATOM 185 C CYS A 14 -4.453 2.702 2.584 1.00100.00 C ATOM 186 O CYS A 14 -5.108 3.626 2.092 1.00100.00 O ATOM 187 CB CYS A 14 -3.181 0.803 1.721 1.00100.00 C ATOM 188 SG CYS A 14 -3.244 -0.939 1.269 1.00100.00 S ATOM 0 H CYS A 14 -5.755 2.257 0.676 1.00100.00 H new ATOM 0 HA CYS A 14 -4.997 0.584 2.797 1.00100.00 H new ATOM 0 HB2 CYS A 14 -2.776 1.389 0.896 1.00100.00 H new ATOM 0 HB3 CYS A 14 -2.513 0.945 2.571 1.00100.00 H new ATOM 0 HG CYS A 14 -2.471 -1.621 2.061 1.00100.00 H new ATOM 193 N ALA A 15 -3.616 2.884 3.642 1.00100.00 N ATOM 194 CA ALA A 15 -3.306 4.180 4.205 1.00100.00 C ATOM 195 C ALA A 15 -2.626 4.965 3.102 1.00100.00 C ATOM 196 O ALA A 15 -2.918 6.144 2.894 1.00100.00 O ATOM 197 CB ALA A 15 -2.331 4.091 5.396 1.00100.00 C ATOM 0 H ALA A 15 -3.145 2.113 4.115 1.00100.00 H new ATOM 0 HA ALA A 15 -4.224 4.641 4.570 1.00100.00 H new ATOM 0 HB1 ALA A 15 -2.133 5.092 5.780 1.00100.00 H new ATOM 0 HB2 ALA A 15 -2.774 3.481 6.184 1.00100.00 H new ATOM 0 HB3 ALA A 15 -1.396 3.637 5.068 1.00100.00 H new ATOM 203 N HIS A 16 -1.703 4.287 2.372 1.00100.00 N ATOM 204 CA HIS A 16 -0.990 4.823 1.247 1.00100.00 C ATOM 205 C HIS A 16 -1.759 4.464 -0.012 1.00100.00 C ATOM 206 O HIS A 16 -2.868 3.930 0.051 1.00100.00 O ATOM 207 CB HIS A 16 0.501 4.423 1.212 1.00100.00 C ATOM 208 CG HIS A 16 1.243 4.964 2.402 1.00100.00 C ATOM 209 ND1 HIS A 16 1.772 6.227 2.522 1.00100.00 N ATOM 210 CD2 HIS A 16 1.460 4.306 3.580 1.00100.00 C ATOM 211 CE1 HIS A 16 2.311 6.318 3.752 1.00100.00 C ATOM 212 NE2 HIS A 16 2.147 5.174 4.436 1.00100.00 N ATOM 0 H HIS A 16 -1.446 3.322 2.580 1.00100.00 H new ATOM 0 HA HIS A 16 -0.943 5.909 1.332 1.00100.00 H new ATOM 0 HB2 HIS A 16 0.587 3.337 1.191 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.958 4.797 0.296 1.00100.00 H new ATOM 0 HD1 HIS A 16 1.759 6.959 1.812 1.00100.00 H new ATOM 0 HD2 HIS A 16 1.155 3.296 3.809 1.00100.00 H new ATOM 0 HE1 HIS A 16 2.809 7.195 4.138 1.00100.00 H new ATOM 220 N SER A 17 -1.190 4.774 -1.195 1.00100.00 N ATOM 221 CA SER A 17 -1.811 4.560 -2.475 1.00100.00 C ATOM 222 C SER A 17 -2.192 3.171 -2.913 1.00100.00 C ATOM 223 O SER A 17 -3.288 2.997 -3.445 1.00100.00 O ATOM 224 CB SER A 17 -0.964 5.188 -3.605 1.00100.00 C ATOM 225 OG SER A 17 0.301 4.565 -3.661 1.00100.00 O ATOM 0 H SER A 17 -0.261 5.190 -1.265 1.00100.00 H new ATOM 0 HA SER A 17 -2.771 5.046 -2.300 1.00100.00 H new ATOM 0 HB2 SER A 17 -1.477 5.076 -4.560 1.00100.00 H new ATOM 0 HB3 SER A 17 -0.845 6.257 -3.430 1.00100.00 H new ATOM 0 HG SER A 17 0.832 4.967 -4.380 1.00100.00 H new ATOM 231 N MET A 18 -1.320 2.163 -2.696 1.00100.00 N ATOM 232 CA MET A 18 -1.570 0.810 -3.142 1.00100.00 C ATOM 233 C MET A 18 -2.405 -0.087 -2.258 1.00100.00 C ATOM 234 O MET A 18 -3.175 0.404 -1.437 1.00100.00 O ATOM 235 CB MET A 18 -0.282 0.099 -3.599 1.00100.00 C ATOM 236 CG MET A 18 0.429 0.876 -4.704 1.00100.00 C ATOM 237 SD MET A 18 -0.515 0.945 -6.251 1.00100.00 S ATOM 238 CE MET A 18 -0.609 -0.830 -6.617 1.00100.00 C ATOM 0 H MET A 18 -0.432 2.282 -2.208 1.00100.00 H new ATOM 0 HA MET A 18 -2.224 0.982 -3.997 1.00100.00 H new ATOM 0 HB2 MET A 18 0.389 -0.021 -2.748 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.526 -0.902 -3.956 1.00100.00 H new ATOM 0 HG2 MET A 18 0.622 1.892 -4.358 1.00100.00 H new ATOM 0 HG3 MET A 18 1.398 0.415 -4.897 1.00100.00 H new ATOM 0 HE1 MET A 18 -0.794 -0.973 -7.682 1.00100.00 H new ATOM 0 HE2 MET A 18 0.332 -1.308 -6.345 1.00100.00 H new ATOM 0 HE3 MET A 18 -1.422 -1.277 -6.045 1.00100.00 H new ATOM 248 N THR A 19 -2.575 -1.355 -2.726 1.00100.00 N ATOM 249 CA THR A 19 -3.341 -2.414 -2.102 1.00100.00 C ATOM 250 C THR A 19 -2.664 -2.954 -0.869 1.00100.00 C ATOM 251 O THR A 19 -1.492 -2.671 -0.615 1.00100.00 O ATOM 252 CB THR A 19 -3.578 -3.611 -3.013 1.00100.00 C ATOM 253 OG1 THR A 19 -2.340 -4.146 -3.417 1.00100.00 O ATOM 254 CG2 THR A 19 -4.391 -3.207 -4.241 1.00100.00 C ATOM 0 H THR A 19 -2.147 -1.659 -3.601 1.00100.00 H new ATOM 0 HA THR A 19 -4.290 -1.937 -1.859 1.00100.00 H new ATOM 0 HB THR A 19 -4.142 -4.363 -2.460 1.00100.00 H new ATOM 0 HG1 THR A 19 -2.492 -4.917 -4.002 1.00100.00 H new ATOM 0 HG21 THR A 19 -4.547 -4.079 -4.877 1.00100.00 H new ATOM 0 HG22 THR A 19 -5.356 -2.811 -3.924 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.851 -2.443 -4.800 1.00100.00 H new ATOM 262 N PHE A 20 -3.416 -3.762 -0.071 1.00100.00 N ATOM 263 CA PHE A 20 -2.945 -4.377 1.155 1.00100.00 C ATOM 264 C PHE A 20 -1.773 -5.273 0.857 1.00100.00 C ATOM 265 O PHE A 20 -0.796 -5.293 1.604 1.00100.00 O ATOM 266 CB PHE A 20 -4.009 -5.228 1.874 1.00100.00 C ATOM 267 CG PHE A 20 -5.107 -4.364 2.444 1.00100.00 C ATOM 268 CD1 PHE A 20 -4.814 -3.476 3.488 1.00100.00 C ATOM 269 CD2 PHE A 20 -6.403 -4.417 1.915 1.00100.00 C ATOM 270 CE1 PHE A 20 -5.815 -2.643 4.005 1.00100.00 C ATOM 271 CE2 PHE A 20 -7.406 -3.589 2.434 1.00100.00 C ATOM 272 CZ PHE A 20 -7.112 -2.701 3.478 1.00100.00 C ATOM 0 H PHE A 20 -4.385 -3.995 -0.287 1.00100.00 H new ATOM 0 HA PHE A 20 -2.675 -3.551 1.813 1.00100.00 H new ATOM 0 HB2 PHE A 20 -4.435 -5.948 1.175 1.00100.00 H new ATOM 0 HB3 PHE A 20 -3.540 -5.800 2.675 1.00100.00 H new ATOM 0 HD1 PHE A 20 -3.814 -3.434 3.895 1.00100.00 H new ATOM 0 HD2 PHE A 20 -6.629 -5.097 1.107 1.00100.00 H new ATOM 0 HE1 PHE A 20 -5.587 -1.958 4.808 1.00100.00 H new ATOM 0 HE2 PHE A 20 -8.406 -3.635 2.030 1.00100.00 H new ATOM 0 HZ PHE A 20 -7.886 -2.061 3.876 1.00100.00 H new ATOM 282 N GLU A 21 -1.839 -6.001 -0.281 1.00100.00 N ATOM 283 CA GLU A 21 -0.818 -6.899 -0.765 1.00100.00 C ATOM 284 C GLU A 21 0.452 -6.121 -1.026 1.00100.00 C ATOM 285 O GLU A 21 1.550 -6.589 -0.721 1.00100.00 O ATOM 286 CB GLU A 21 -1.228 -7.538 -2.106 1.00100.00 C ATOM 287 CG GLU A 21 -2.545 -8.298 -1.990 1.00100.00 C ATOM 288 CD GLU A 21 -2.945 -8.926 -3.322 1.00100.00 C ATOM 289 OE1 GLU A 21 -2.592 -8.333 -4.364 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -3.604 -9.987 -3.272 1.00100.00 O ATOM 0 H GLU A 21 -2.649 -5.962 -0.899 1.00100.00 H new ATOM 0 HA GLU A 21 -0.675 -7.671 -0.009 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.322 -6.762 -2.865 1.00100.00 H new ATOM 0 HB3 GLU A 21 -0.444 -8.218 -2.440 1.00100.00 H new ATOM 0 HG2 GLU A 21 -2.452 -9.076 -1.232 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.330 -7.620 -1.656 1.00100.00 H new ATOM 297 N GLU A 22 0.302 -4.893 -1.574 1.00100.00 N ATOM 298 CA GLU A 22 1.378 -4.006 -1.924 1.00100.00 C ATOM 299 C GLU A 22 1.729 -3.043 -0.797 1.00100.00 C ATOM 300 O GLU A 22 2.554 -2.146 -0.998 1.00100.00 O ATOM 301 CB GLU A 22 1.015 -3.199 -3.191 1.00100.00 C ATOM 302 CG GLU A 22 0.659 -4.092 -4.381 1.00100.00 C ATOM 303 CD GLU A 22 1.846 -4.919 -4.849 1.00100.00 C ATOM 304 OE1 GLU A 22 2.712 -4.334 -5.535 1.00100.00 O1- ATOM 305 OE2 GLU A 22 1.859 -6.125 -4.523 1.00100.00 O ATOM 0 H GLU A 22 -0.616 -4.501 -1.783 1.00100.00 H new ATOM 0 HA GLU A 22 2.252 -4.630 -2.114 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.173 -2.543 -2.970 1.00100.00 H new ATOM 0 HB3 GLU A 22 1.855 -2.559 -3.461 1.00100.00 H new ATOM 0 HG2 GLU A 22 -0.159 -4.757 -4.103 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.301 -3.473 -5.204 1.00100.00 H new ATOM 312 N CYS A 23 1.157 -3.227 0.435 1.00100.00 N ATOM 313 CA CYS A 23 1.430 -2.356 1.564 1.00100.00 C ATOM 314 C CYS A 23 2.891 -2.286 1.951 1.00100.00 C ATOM 315 O CYS A 23 3.343 -1.157 2.167 1.00100.00 O ATOM 316 CB CYS A 23 0.690 -2.679 2.887 1.00100.00 C ATOM 317 SG CYS A 23 -1.006 -2.083 2.861 1.00100.00 S ATOM 0 H CYS A 23 0.504 -3.983 0.644 1.00100.00 H new ATOM 0 HA CYS A 23 1.060 -1.416 1.155 1.00100.00 H new ATOM 0 HB2 CYS A 23 0.695 -3.756 3.053 1.00100.00 H new ATOM 0 HB3 CYS A 23 1.223 -2.225 3.723 1.00100.00 H new ATOM 0 HG CYS A 23 -1.214 -1.414 1.766 1.00100.00 H new ATOM 322 N PRO A 24 3.691 -3.404 2.049 1.00100.00 N ATOM 323 CA PRO A 24 5.094 -3.308 2.393 1.00100.00 C ATOM 324 C PRO A 24 5.872 -2.490 1.392 1.00100.00 C ATOM 325 O PRO A 24 6.795 -1.784 1.801 1.00100.00 O ATOM 326 CB PRO A 24 5.607 -4.740 2.557 1.00100.00 C ATOM 327 CG PRO A 24 4.640 -5.537 1.684 1.00100.00 C ATOM 328 CD PRO A 24 3.315 -4.784 1.814 1.00100.00 C ATOM 0 HA PRO A 24 5.233 -2.766 3.328 1.00100.00 H new ATOM 0 HB2 PRO A 24 6.638 -4.843 2.219 1.00100.00 H new ATOM 0 HB3 PRO A 24 5.578 -5.065 3.597 1.00100.00 H new ATOM 0 HG2 PRO A 24 4.977 -5.575 0.648 1.00100.00 H new ATOM 0 HG3 PRO A 24 4.549 -6.567 2.028 1.00100.00 H new ATOM 0 HD2 PRO A 24 2.715 -4.881 0.909 1.00100.00 H new ATOM 0 HD3 PRO A 24 2.717 -5.176 2.637 1.00100.00 H new ATOM 336 N LYS A 25 5.505 -2.580 0.091 1.00100.00 N ATOM 337 CA LYS A 25 6.117 -1.857 -0.998 1.00100.00 C ATOM 338 C LYS A 25 5.874 -0.378 -0.865 1.00100.00 C ATOM 339 O LYS A 25 6.776 0.426 -1.106 1.00100.00 O ATOM 340 CB LYS A 25 5.615 -2.351 -2.357 1.00100.00 C ATOM 341 CG LYS A 25 5.991 -3.820 -2.536 1.00100.00 C ATOM 342 CD LYS A 25 5.439 -4.314 -3.868 1.00100.00 C ATOM 343 CE LYS A 25 5.784 -5.788 -4.060 1.00100.00 C ATOM 344 NZ LYS A 25 5.205 -6.301 -5.311 1.00100.00 N1+ ATOM 0 H LYS A 25 4.745 -3.186 -0.217 1.00100.00 H new ATOM 0 HA LYS A 25 7.190 -2.044 -0.945 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.534 -2.231 -2.423 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.051 -1.753 -3.157 1.00100.00 H new ATOM 0 HG2 LYS A 25 7.074 -3.937 -2.511 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.587 -4.415 -1.717 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.358 -4.178 -3.896 1.00100.00 H new ATOM 0 HD3 LYS A 25 5.856 -3.725 -4.685 1.00100.00 H new ATOM 0 HE2 LYS A 25 6.867 -5.914 -4.077 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.409 -6.367 -3.216 1.00100.00 H new ATOM 0 HZ1 LYS A 25 4.961 -7.305 -5.195 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.347 -5.761 -5.543 1.00100.00 H new ATOM 0 HZ3 LYS A 25 5.897 -6.200 -6.081 1.00100.00 H new ATOM 358 N CYS A 26 4.642 -0.007 -0.432 1.00100.00 N ATOM 359 CA CYS A 26 4.204 1.355 -0.204 1.00100.00 C ATOM 360 C CYS A 26 4.884 1.947 1.004 1.00100.00 C ATOM 361 O CYS A 26 4.801 3.159 1.218 1.00100.00 O ATOM 362 CB CYS A 26 2.706 1.455 0.123 1.00100.00 C ATOM 363 SG CYS A 26 1.786 1.248 -1.402 1.00100.00 S ATOM 0 H CYS A 26 3.913 -0.691 -0.230 1.00100.00 H new ATOM 0 HA CYS A 26 4.444 1.877 -1.131 1.00100.00 H new ATOM 0 HB2 CYS A 26 2.422 0.689 0.845 1.00100.00 H new ATOM 0 HB3 CYS A 26 2.479 2.420 0.576 1.00100.00 H new ATOM 0 HG CYS A 26 0.568 0.884 -1.128 1.00100.00 H new ATOM 369 N SER A 27 5.604 1.097 1.790 1.00100.00 N ATOM 370 CA SER A 27 6.283 1.421 3.015 1.00100.00 C ATOM 371 C SER A 27 5.249 1.888 4.009 1.00100.00 C ATOM 372 O SER A 27 5.457 2.815 4.792 1.00100.00 O ATOM 373 CB SER A 27 7.432 2.442 2.814 1.00100.00 C ATOM 374 OG SER A 27 8.367 1.930 1.893 1.00100.00 O ATOM 0 H SER A 27 5.714 0.113 1.543 1.00100.00 H new ATOM 0 HA SER A 27 6.782 0.532 3.401 1.00100.00 H new ATOM 0 HB2 SER A 27 7.031 3.389 2.452 1.00100.00 H new ATOM 0 HB3 SER A 27 7.920 2.647 3.767 1.00100.00 H new ATOM 0 HG SER A 27 9.091 2.578 1.767 1.00100.00 H new ATOM 380 N ALA A 28 4.080 1.191 3.969 1.00100.00 N ATOM 381 CA ALA A 28 2.952 1.428 4.822 1.00100.00 C ATOM 382 C ALA A 28 3.291 1.144 6.243 1.00100.00 C ATOM 383 O ALA A 28 2.885 1.896 7.122 1.00100.00 O ATOM 384 CB ALA A 28 1.709 0.602 4.457 1.00100.00 C ATOM 0 H ALA A 28 3.923 0.429 3.309 1.00100.00 H new ATOM 0 HA ALA A 28 2.710 2.481 4.678 1.00100.00 H new ATOM 0 HB1 ALA A 28 0.900 0.838 5.148 1.00100.00 H new ATOM 0 HB2 ALA A 28 1.399 0.841 3.440 1.00100.00 H new ATOM 0 HB3 ALA A 28 1.945 -0.460 4.524 1.00100.00 H new ATOM 390 N LEU A 29 4.058 0.056 6.491 1.00100.00 N ATOM 391 CA LEU A 29 4.469 -0.346 7.814 1.00100.00 C ATOM 392 C LEU A 29 5.327 0.738 8.434 1.00100.00 C ATOM 393 O LEU A 29 5.132 1.111 9.592 1.00100.00 O ATOM 394 CB LEU A 29 5.300 -1.646 7.759 1.00100.00 C ATOM 395 CG LEU A 29 4.538 -2.769 7.050 1.00100.00 C ATOM 396 CD1 LEU A 29 5.429 -4.008 6.981 1.00100.00 C ATOM 397 CD2 LEU A 29 3.252 -3.117 7.799 1.00100.00 C ATOM 0 H LEU A 29 4.401 -0.560 5.754 1.00100.00 H new ATOM 0 HA LEU A 29 3.571 -0.513 8.409 1.00100.00 H new ATOM 0 HB2 LEU A 29 6.239 -1.457 7.239 1.00100.00 H new ATOM 0 HB3 LEU A 29 5.554 -1.960 8.771 1.00100.00 H new ATOM 0 HG LEU A 29 4.274 -2.432 6.048 1.00100.00 H new ATOM 0 HD11 LEU A 29 4.894 -4.813 6.477 1.00100.00 H new ATOM 0 HD12 LEU A 29 6.337 -3.773 6.426 1.00100.00 H new ATOM 0 HD13 LEU A 29 5.692 -4.323 7.991 1.00100.00 H new ATOM 0 HD21 LEU A 29 2.730 -3.917 7.274 1.00100.00 H new ATOM 0 HD22 LEU A 29 3.497 -3.445 8.809 1.00100.00 H new ATOM 0 HD23 LEU A 29 2.610 -2.237 7.849 1.00100.00 H new ATOM 409 N GLN A 30 6.278 1.283 7.644 1.00100.00 N ATOM 410 CA GLN A 30 7.173 2.347 8.024 1.00100.00 C ATOM 411 C GLN A 30 6.488 3.673 8.235 1.00100.00 C ATOM 412 O GLN A 30 6.856 4.414 9.149 1.00100.00 O ATOM 413 CB GLN A 30 8.302 2.581 7.007 1.00100.00 C ATOM 414 CG GLN A 30 9.134 1.315 6.813 1.00100.00 C ATOM 415 CD GLN A 30 10.324 1.585 5.900 1.00100.00 C ATOM 416 OE1 GLN A 30 10.240 2.404 4.987 1.00100.00 O ATOM 417 NE2 GLN A 30 11.441 0.899 6.156 1.00100.00 N ATOM 0 H GLN A 30 6.432 0.965 6.687 1.00100.00 H new ATOM 0 HA GLN A 30 7.584 1.993 8.970 1.00100.00 H new ATOM 0 HB2 GLN A 30 7.878 2.892 6.052 1.00100.00 H new ATOM 0 HB3 GLN A 30 8.943 3.393 7.350 1.00100.00 H new ATOM 0 HG2 GLN A 30 9.486 0.954 7.779 1.00100.00 H new ATOM 0 HG3 GLN A 30 8.513 0.528 6.385 1.00100.00 H new ATOM 0 HE21 GLN A 30 11.463 0.229 6.925 1.00100.00 H new ATOM 0 HE22 GLN A 30 12.272 1.045 5.582 1.00100.00 H new ATOM 426 N TYR A 31 5.463 3.979 7.393 1.00100.00 N ATOM 427 CA TYR A 31 4.725 5.228 7.360 1.00100.00 C ATOM 428 C TYR A 31 5.534 6.390 6.844 1.00100.00 C ATOM 429 O TYR A 31 5.176 7.557 7.027 1.00100.00 O ATOM 430 CB TYR A 31 3.934 5.636 8.634 1.00100.00 C ATOM 431 CG TYR A 31 2.766 4.707 8.862 1.00100.00 C ATOM 432 CD1 TYR A 31 1.644 4.800 8.026 1.00100.00 C ATOM 433 CD2 TYR A 31 2.821 3.725 9.861 1.00100.00 C ATOM 434 CE1 TYR A 31 0.568 3.917 8.187 1.00100.00 C ATOM 435 CE2 TYR A 31 1.748 2.839 10.032 1.00100.00 C ATOM 436 CZ TYR A 31 0.618 2.931 9.193 1.00100.00 C ATOM 437 OH TYR A 31 -0.424 2.066 9.350 1.00100.00 O ATOM 0 H TYR A 31 5.130 3.315 6.694 1.00100.00 H new ATOM 0 HA TYR A 31 3.949 4.978 6.637 1.00100.00 H new ATOM 0 HB2 TYR A 31 4.595 5.615 9.500 1.00100.00 H new ATOM 0 HB3 TYR A 31 3.575 6.660 8.532 1.00100.00 H new ATOM 0 HD1 TYR A 31 1.609 5.555 7.255 1.00100.00 H new ATOM 0 HD2 TYR A 31 3.690 3.651 10.499 1.00100.00 H new ATOM 0 HE1 TYR A 31 -0.296 3.992 7.543 1.00100.00 H new ATOM 0 HE2 TYR A 31 1.787 2.086 10.806 1.00100.00 H new ATOM 0 HH TYR A 31 -0.229 1.449 10.086 1.00100.00 H new ATOM 447 N ARG A 32 6.648 6.070 6.150 1.00100.00 N ATOM 448 CA ARG A 32 7.522 7.028 5.535 1.00100.00 C ATOM 449 C ARG A 32 7.392 6.647 4.090 1.00100.00 C ATOM 450 O ARG A 32 7.608 5.486 3.737 1.00100.00 O ATOM 451 CB ARG A 32 9.002 6.880 5.931 1.00100.00 C ATOM 452 CG ARG A 32 9.203 7.231 7.404 1.00100.00 C ATOM 453 CD ARG A 32 10.697 7.308 7.726 1.00100.00 C ATOM 454 NE ARG A 32 11.333 8.427 7.024 1.00100.00 N ATOM 455 CZ ARG A 32 12.655 8.661 7.017 1.00100.00 C ATOM 456 NH1 ARG A 32 13.496 7.852 7.676 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 13.140 9.713 6.345 1.00100.00 N ATOM 0 H ARG A 32 6.951 5.106 6.013 1.00100.00 H new ATOM 0 HA ARG A 32 7.256 8.048 5.813 1.00100.00 H new ATOM 0 HB2 ARG A 32 9.333 5.858 5.747 1.00100.00 H new ATOM 0 HB3 ARG A 32 9.617 7.531 5.309 1.00100.00 H new ATOM 0 HG2 ARG A 32 8.725 8.185 7.627 1.00100.00 H new ATOM 0 HG3 ARG A 32 8.725 6.480 8.033 1.00100.00 H new ATOM 0 HD2 ARG A 32 10.835 7.424 8.801 1.00100.00 H new ATOM 0 HD3 ARG A 32 11.182 6.374 7.442 1.00100.00 H new ATOM 0 HE ARG A 32 10.732 9.069 6.507 1.00100.00 H new ATOM 0 HH11 ARG A 32 13.134 7.049 8.190 1.00100.00 H new ATOM 0 HH12 ARG A 32 14.499 8.039 7.664 1.00100.00 H new ATOM 0 HH21 ARG A 32 12.506 10.333 5.841 1.00100.00 H new ATOM 0 HH22 ARG A 32 14.144 9.894 6.337 1.00100.00 H new ATOM 471 N ASN A 33 7.053 7.623 3.215 1.00100.00 N ATOM 472 CA ASN A 33 6.859 7.331 1.818 1.00100.00 C ATOM 473 C ASN A 33 8.207 7.313 1.164 1.00100.00 C ATOM 474 O ASN A 33 8.912 8.324 1.150 1.00100.00 O ATOM 475 CB ASN A 33 5.931 8.369 1.142 1.00100.00 C ATOM 476 CG ASN A 33 5.585 7.955 -0.282 1.00100.00 C ATOM 477 OD1 ASN A 33 6.453 7.908 -1.149 1.00100.00 O ATOM 478 ND2 ASN A 33 4.305 7.657 -0.520 1.00100.00 N ATOM 0 H ASN A 33 6.915 8.601 3.470 1.00100.00 H new ATOM 0 HA ASN A 33 6.370 6.363 1.709 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.016 8.476 1.725 1.00100.00 H new ATOM 0 HB3 ASN A 33 6.418 9.344 1.132 1.00100.00 H new ATOM 0 HD21 ASN A 33 4.012 7.375 -1.456 1.00100.00 H new ATOM 0 HD22 ASN A 33 3.620 7.711 0.234 1.00100.00 H new ATOM 485 N GLY A 34 8.556 6.134 0.594 1.00100.00 N ATOM 486 CA GLY A 34 9.808 5.865 -0.068 1.00100.00 C ATOM 487 C GLY A 34 10.064 6.709 -1.274 1.00100.00 C ATOM 488 O GLY A 34 11.197 7.155 -1.472 1.00100.00 O ATOM 0 H GLY A 34 7.932 5.327 0.595 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.620 6.014 0.643 1.00100.00 H new ATOM 0 HA3 GLY A 34 9.831 4.816 -0.363 1.00100.00 H new ATOM 571 N LYS A 39 12.101 15.776 -0.811 1.00100.00 N ATOM 572 CA LYS A 39 10.886 16.338 -0.294 1.00100.00 C ATOM 573 C LYS A 39 11.322 17.642 0.278 1.00100.00 C ATOM 574 O LYS A 39 12.115 17.696 1.220 1.00100.00 O ATOM 575 CB LYS A 39 10.198 15.526 0.827 1.00100.00 C ATOM 576 CG LYS A 39 9.805 14.136 0.341 1.00100.00 C ATOM 577 CD LYS A 39 9.047 13.401 1.445 1.00100.00 C ATOM 578 CE LYS A 39 8.593 12.033 0.942 1.00100.00 C ATOM 579 NZ LYS A 39 7.877 11.298 1.996 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.146 16.382 -1.093 1.00100.00 H new ATOM 0 HB2 LYS A 39 10.870 15.439 1.681 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.311 16.057 1.172 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.183 14.214 -0.551 1.00100.00 H new ATOM 0 HG3 LYS A 39 10.695 13.573 0.060 1.00100.00 H new ATOM 0 HD2 LYS A 39 9.686 13.283 2.320 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.183 13.988 1.758 1.00100.00 H new ATOM 0 HE2 LYS A 39 7.945 12.157 0.075 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.458 11.456 0.614 1.00100.00 H new ATOM 0 HZ1 LYS A 39 8.165 10.299 1.980 1.00100.00 H new ATOM 0 HZ2 LYS A 39 8.106 11.709 2.923 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.852 11.365 1.831 1.00100.00 H new ATOM 593 N TYR A 40 10.827 18.731 -0.341 1.00100.00 N ATOM 594 CA TYR A 40 11.128 20.080 0.055 1.00100.00 C ATOM 595 C TYR A 40 10.577 20.412 1.406 1.00100.00 C ATOM 596 O TYR A 40 11.253 21.063 2.203 1.00100.00 O ATOM 597 CB TYR A 40 10.671 21.116 -0.993 1.00100.00 C ATOM 598 CG TYR A 40 11.316 20.888 -2.340 1.00100.00 C ATOM 599 CD1 TYR A 40 10.761 19.962 -3.234 1.00100.00 C ATOM 600 CD2 TYR A 40 12.495 21.570 -2.675 1.00100.00 C ATOM 601 CE1 TYR A 40 11.383 19.712 -4.465 1.00100.00 C ATOM 602 CE2 TYR A 40 13.123 21.327 -3.904 1.00100.00 C ATOM 603 CZ TYR A 40 12.570 20.393 -4.803 1.00100.00 C ATOM 604 OH TYR A 40 13.186 20.143 -5.994 1.00100.00 O ATOM 0 H TYR A 40 10.198 18.674 -1.142 1.00100.00 H new ATOM 0 HA TYR A 40 12.215 20.136 0.119 1.00100.00 H new ATOM 0 HB2 TYR A 40 9.587 21.070 -1.099 1.00100.00 H new ATOM 0 HB3 TYR A 40 10.914 22.118 -0.641 1.00100.00 H new ATOM 0 HD1 TYR A 40 9.852 19.440 -2.974 1.00100.00 H new ATOM 0 HD2 TYR A 40 12.920 22.284 -1.985 1.00100.00 H new ATOM 0 HE1 TYR A 40 10.954 18.999 -5.153 1.00100.00 H new ATOM 0 HE2 TYR A 40 14.029 21.855 -4.162 1.00100.00 H new ATOM 0 HH TYR A 40 13.990 20.698 -6.069 1.00100.00 H new ATOM 614 N ASP A 41 9.335 19.950 1.685 1.00100.00 N ATOM 615 CA ASP A 41 8.651 20.173 2.935 1.00100.00 C ATOM 616 C ASP A 41 9.377 19.531 4.084 1.00100.00 C ATOM 617 O ASP A 41 9.525 20.149 5.140 1.00100.00 O ATOM 618 CB ASP A 41 7.200 19.640 2.922 1.00100.00 C ATOM 619 CG ASP A 41 6.407 20.247 1.772 1.00100.00 C ATOM 620 OD1 ASP A 41 6.514 21.479 1.594 1.00100.00 O ATOM 621 OD2 ASP A 41 5.711 19.465 1.089 1.00100.00 O1- ATOM 0 H ASP A 41 8.789 19.403 1.019 1.00100.00 H new ATOM 0 HA ASP A 41 8.629 21.255 3.064 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.208 18.554 2.830 1.00100.00 H new ATOM 0 HB3 ASP A 41 6.713 19.876 3.869 1.00100.00 H new ATOM 626 N GLU A 42 9.862 18.281 3.883 1.00100.00 N ATOM 627 CA GLU A 42 10.580 17.550 4.895 1.00100.00 C ATOM 628 C GLU A 42 12.005 18.018 4.943 1.00100.00 C ATOM 629 O GLU A 42 12.588 18.394 3.923 1.00100.00 O ATOM 630 CB GLU A 42 10.605 16.030 4.656 1.00100.00 C ATOM 631 CG GLU A 42 9.199 15.434 4.650 1.00100.00 C ATOM 632 CD GLU A 42 8.531 15.585 6.010 1.00100.00 C ATOM 633 OE1 GLU A 42 9.138 15.113 6.996 1.00100.00 O ATOM 634 OE2 GLU A 42 7.427 16.169 6.041 1.00100.00 O1- ATOM 0 H GLU A 42 9.754 17.772 3.006 1.00100.00 H new ATOM 0 HA GLU A 42 10.052 17.740 5.829 1.00100.00 H new ATOM 0 HB2 GLU A 42 11.093 15.820 3.704 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.200 15.550 5.433 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.595 15.928 3.889 1.00100.00 H new ATOM 0 HG3 GLU A 42 9.250 14.379 4.382 1.00100.00 H new ATOM 641 N GLU A 43 12.591 18.001 6.158 1.00100.00 N ATOM 642 CA GLU A 43 13.946 18.429 6.353 1.00100.00 C ATOM 643 C GLU A 43 14.802 17.202 6.452 1.00100.00 C ATOM 644 O GLU A 43 14.522 16.294 7.239 1.00100.00 O ATOM 645 CB GLU A 43 14.127 19.284 7.630 1.00100.00 C ATOM 646 CG GLU A 43 15.590 19.705 7.778 1.00100.00 C ATOM 647 CD GLU A 43 15.800 20.607 8.989 1.00100.00 C ATOM 648 OE1 GLU A 43 14.928 20.586 9.885 1.00100.00 O ATOM 649 OE2 GLU A 43 16.839 21.302 8.999 1.00100.00 O1- ATOM 0 H GLU A 43 12.123 17.689 7.009 1.00100.00 H new ATOM 0 HA GLU A 43 14.232 19.058 5.510 1.00100.00 H new ATOM 0 HB2 GLU A 43 13.490 20.167 7.579 1.00100.00 H new ATOM 0 HB3 GLU A 43 13.814 18.715 8.505 1.00100.00 H new ATOM 0 HG2 GLU A 43 16.216 18.818 7.873 1.00100.00 H new ATOM 0 HG3 GLU A 43 15.911 20.226 6.876 1.00100.00 H new ATOM 656 N TRP A 44 15.866 17.179 5.611 1.00100.00 N ATOM 657 CA TRP A 44 16.853 16.132 5.491 1.00100.00 C ATOM 658 C TRP A 44 16.260 14.766 5.261 1.00100.00 C ATOM 659 O TRP A 44 16.720 13.771 5.826 1.00100.00 O ATOM 660 CB TRP A 44 17.886 16.070 6.651 1.00100.00 C ATOM 661 CG TRP A 44 18.879 17.185 6.706 1.00100.00 C ATOM 662 CD1 TRP A 44 18.853 18.313 5.963 1.00100.00 C ATOM 663 CD2 TRP A 44 20.070 17.288 7.543 1.00100.00 C ATOM 664 NE1 TRP A 44 19.940 19.101 6.280 1.00100.00 N ATOM 665 CE2 TRP A 44 20.727 18.514 7.249 1.00100.00 C ATOM 666 CE3 TRP A 44 20.660 16.465 8.519 1.00100.00 C ATOM 667 CZ2 TRP A 44 21.911 18.901 7.886 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.846 16.845 9.166 1.00100.00 C ATOM 669 CH2 TRP A 44 22.473 18.058 8.852 1.00100.00 C ATOM 0 H TRP A 44 16.049 17.950 4.968 1.00100.00 H new ATOM 0 HA TRP A 44 17.400 16.425 4.595 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.341 16.049 7.595 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.431 15.129 6.576 1.00100.00 H new ATOM 0 HD1 TRP A 44 18.097 18.560 5.233 1.00100.00 H new ATOM 0 HE1 TRP A 44 20.137 20.005 5.851 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.193 15.525 8.775 1.00100.00 H new ATOM 0 HZ2 TRP A 44 22.385 19.838 7.636 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.279 16.196 9.913 1.00100.00 H new ATOM 0 HH2 TRP A 44 23.387 18.342 9.353 1.00100.00 H new ATOM 680 N TYR A 45 15.214 14.688 4.399 1.00100.00 N ATOM 681 CA TYR A 45 14.559 13.436 4.114 1.00100.00 C ATOM 682 C TYR A 45 15.522 12.454 3.441 1.00100.00 C ATOM 683 O TYR A 45 15.593 11.315 3.920 1.00100.00 O ATOM 684 CB TYR A 45 13.253 13.647 3.290 1.00100.00 C ATOM 685 CG TYR A 45 12.381 12.420 3.301 1.00100.00 C ATOM 686 CD1 TYR A 45 11.631 12.128 4.449 1.00100.00 C ATOM 687 CD2 TYR A 45 12.347 11.564 2.192 1.00100.00 C ATOM 688 CE1 TYR A 45 10.849 10.969 4.497 1.00100.00 C ATOM 689 CE2 TYR A 45 11.558 10.407 2.229 1.00100.00 C ATOM 690 CZ TYR A 45 10.814 10.101 3.388 1.00100.00 C ATOM 691 OH TYR A 45 10.066 8.964 3.443 1.00100.00 O ATOM 0 H TYR A 45 14.825 15.489 3.902 1.00100.00 H new ATOM 0 HA TYR A 45 14.257 12.990 5.062 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.698 14.491 3.699 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.509 13.902 2.262 1.00100.00 H new ATOM 0 HD1 TYR A 45 11.657 12.798 5.296 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.927 11.796 1.311 1.00100.00 H new ATOM 0 HE1 TYR A 45 10.274 10.740 5.382 1.00100.00 H new ATOM 0 HE2 TYR A 45 11.519 9.751 1.372 1.00100.00 H new ATOM 0 HH TYR A 45 9.957 8.600 2.540 1.00100.00 H new ATOM 701 N PRO A 46 16.302 12.829 2.360 1.00100.00 N ATOM 702 CA PRO A 46 17.243 11.919 1.743 1.00100.00 C ATOM 703 C PRO A 46 18.316 11.483 2.689 1.00100.00 C ATOM 704 O PRO A 46 18.692 10.314 2.640 1.00100.00 O ATOM 705 CB PRO A 46 17.778 12.603 0.485 1.00100.00 C ATOM 706 CG PRO A 46 17.532 14.085 0.770 1.00100.00 C ATOM 707 CD PRO A 46 16.292 14.101 1.667 1.00100.00 C ATOM 0 HA PRO A 46 16.748 10.989 1.463 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.836 12.392 0.329 1.00100.00 H new ATOM 0 HB3 PRO A 46 17.252 12.271 -0.410 1.00100.00 H new ATOM 0 HG2 PRO A 46 18.388 14.541 1.268 1.00100.00 H new ATOM 0 HG3 PRO A 46 17.363 14.644 -0.151 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.327 14.932 2.371 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.383 14.220 1.078 1.00100.00 H new ATOM 715 N GLU A 47 18.792 12.404 3.560 1.00100.00 N ATOM 716 CA GLU A 47 19.816 12.127 4.527 1.00100.00 C ATOM 717 C GLU A 47 19.377 11.100 5.521 1.00100.00 C ATOM 718 O GLU A 47 20.159 10.211 5.858 1.00100.00 O ATOM 719 CB GLU A 47 20.356 13.385 5.240 1.00100.00 C ATOM 720 CG GLU A 47 21.245 14.257 4.352 1.00100.00 C ATOM 721 CD GLU A 47 20.458 15.100 3.355 1.00100.00 C ATOM 722 OE1 GLU A 47 19.220 15.183 3.511 1.00100.00 O ATOM 723 OE2 GLU A 47 21.118 15.667 2.460 1.00100.00 O1- ATOM 0 H GLU A 47 18.454 13.366 3.590 1.00100.00 H new ATOM 0 HA GLU A 47 20.649 11.720 3.953 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.515 13.981 5.595 1.00100.00 H new ATOM 0 HB3 GLU A 47 20.923 13.079 6.119 1.00100.00 H new ATOM 0 HG2 GLU A 47 21.842 14.916 4.983 1.00100.00 H new ATOM 0 HG3 GLU A 47 21.941 13.619 3.808 1.00100.00 H new ATOM 730 N GLU A 48 18.109 11.190 5.995 1.00100.00 N ATOM 731 CA GLU A 48 17.576 10.241 6.938 1.00100.00 C ATOM 732 C GLU A 48 17.520 8.867 6.330 1.00100.00 C ATOM 733 O GLU A 48 17.879 7.891 6.992 1.00100.00 O ATOM 734 CB GLU A 48 16.183 10.610 7.464 1.00100.00 C ATOM 735 CG GLU A 48 16.249 11.820 8.395 1.00100.00 C ATOM 736 CD GLU A 48 14.857 12.287 8.809 1.00100.00 C ATOM 737 OE1 GLU A 48 13.876 11.635 8.392 1.00100.00 O ATOM 738 OE2 GLU A 48 14.801 13.300 9.540 1.00100.00 O1- ATOM 0 H GLU A 48 17.453 11.923 5.723 1.00100.00 H new ATOM 0 HA GLU A 48 18.258 10.258 7.788 1.00100.00 H new ATOM 0 HB2 GLU A 48 15.520 10.828 6.626 1.00100.00 H new ATOM 0 HB3 GLU A 48 15.755 9.761 7.996 1.00100.00 H new ATOM 0 HG2 GLU A 48 16.827 11.565 9.283 1.00100.00 H new ATOM 0 HG3 GLU A 48 16.774 12.635 7.896 1.00100.00 H new ATOM 745 N LEU A 49 17.075 8.774 5.051 1.00100.00 N ATOM 746 CA LEU A 49 16.996 7.515 4.353 1.00100.00 C ATOM 747 C LEU A 49 18.344 6.888 4.117 1.00100.00 C ATOM 748 O LEU A 49 18.493 5.676 4.287 1.00100.00 O ATOM 749 CB LEU A 49 16.295 7.598 2.989 1.00100.00 C ATOM 750 CG LEU A 49 14.834 8.037 3.105 1.00100.00 C ATOM 751 CD1 LEU A 49 14.262 8.182 1.695 1.00100.00 C ATOM 752 CD2 LEU A 49 14.004 7.008 3.876 1.00100.00 C ATOM 0 H LEU A 49 16.769 9.576 4.500 1.00100.00 H new ATOM 0 HA LEU A 49 16.401 6.900 5.028 1.00100.00 H new ATOM 0 HB2 LEU A 49 16.832 8.300 2.351 1.00100.00 H new ATOM 0 HB3 LEU A 49 16.340 6.624 2.501 1.00100.00 H new ATOM 0 HG LEU A 49 14.792 8.982 3.646 1.00100.00 H new ATOM 0 HD11 LEU A 49 13.220 8.495 1.756 1.00100.00 H new ATOM 0 HD12 LEU A 49 14.834 8.930 1.145 1.00100.00 H new ATOM 0 HD13 LEU A 49 14.324 7.225 1.177 1.00100.00 H new ATOM 0 HD21 LEU A 49 12.971 7.349 3.941 1.00100.00 H new ATOM 0 HD22 LEU A 49 14.038 6.050 3.357 1.00100.00 H new ATOM 0 HD23 LEU A 49 14.411 6.891 4.880 1.00100.00 H new ATOM 764 N LEU A 50 19.358 7.709 3.744 1.00100.00 N ATOM 765 CA LEU A 50 20.688 7.226 3.456 1.00100.00 C ATOM 766 C LEU A 50 21.438 6.756 4.663 1.00100.00 C ATOM 767 O LEU A 50 21.502 7.428 5.693 1.00100.00 O ATOM 768 CB LEU A 50 21.590 8.259 2.751 1.00100.00 C ATOM 769 CG LEU A 50 21.085 8.578 1.343 1.00100.00 C ATOM 770 CD1 LEU A 50 21.864 9.775 0.805 1.00100.00 C ATOM 771 CD2 LEU A 50 21.287 7.387 0.406 1.00100.00 C ATOM 0 H LEU A 50 19.254 8.718 3.641 1.00100.00 H new ATOM 0 HA LEU A 50 20.488 6.387 2.789 1.00100.00 H new ATOM 0 HB2 LEU A 50 21.626 9.175 3.341 1.00100.00 H new ATOM 0 HB3 LEU A 50 22.609 7.875 2.695 1.00100.00 H new ATOM 0 HG LEU A 50 20.019 8.801 1.392 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.515 10.015 -0.199 1.00100.00 H new ATOM 0 HD12 LEU A 50 21.708 10.634 1.458 1.00100.00 H new ATOM 0 HD13 LEU A 50 22.926 9.533 0.772 1.00100.00 H new ATOM 0 HD21 LEU A 50 20.920 7.640 -0.589 1.00100.00 H new ATOM 0 HD22 LEU A 50 22.348 7.144 0.350 1.00100.00 H new ATOM 0 HD23 LEU A 50 20.737 6.527 0.788 1.00100.00 H new ATOM 783 N THR A 51 21.995 5.531 4.531 1.00100.00 N ATOM 784 CA THR A 51 22.783 4.864 5.537 1.00100.00 C ATOM 785 C THR A 51 24.078 5.614 5.766 1.00100.00 C ATOM 786 O THR A 51 24.466 5.845 6.914 1.00100.00 O ATOM 787 CB THR A 51 23.061 3.429 5.118 1.00100.00 C ATOM 788 OG1 THR A 51 21.838 2.753 4.923 1.00100.00 O ATOM 789 CG2 THR A 51 23.867 2.705 6.194 1.00100.00 C ATOM 0 H THR A 51 21.891 4.977 3.681 1.00100.00 H new ATOM 0 HA THR A 51 22.224 4.848 6.472 1.00100.00 H new ATOM 0 HB THR A 51 23.635 3.439 4.192 1.00100.00 H new ATOM 0 HG1 THR A 51 22.015 1.828 4.651 1.00100.00 H new ATOM 0 HG21 THR A 51 24.057 1.679 5.878 1.00100.00 H new ATOM 0 HG22 THR A 51 24.816 3.220 6.346 1.00100.00 H new ATOM 0 HG23 THR A 51 23.304 2.699 7.127 1.00100.00 H new ATOM 797 N ASP A 52 24.741 6.041 4.663 1.00100.00 N ATOM 798 CA ASP A 52 25.993 6.751 4.721 1.00100.00 C ATOM 799 C ASP A 52 25.752 8.123 4.171 1.00100.00 C ATOM 800 O ASP A 52 25.169 8.276 3.095 1.00100.00 O ATOM 801 CB ASP A 52 27.113 6.120 3.852 1.00100.00 C ATOM 802 CG ASP A 52 27.534 4.748 4.366 1.00100.00 C ATOM 803 OD1 ASP A 52 27.172 4.426 5.519 1.00100.00 O ATOM 804 OD2 ASP A 52 28.222 4.048 3.595 1.00100.00 O1- ATOM 0 H ASP A 52 24.400 5.890 3.714 1.00100.00 H new ATOM 0 HA ASP A 52 26.324 6.733 5.759 1.00100.00 H new ATOM 0 HB2 ASP A 52 26.765 6.030 2.823 1.00100.00 H new ATOM 0 HB3 ASP A 52 27.978 6.783 3.839 1.00100.00 H new ATOM 809 N GLY A 53 26.190 9.151 4.929 1.00100.00 N ATOM 810 CA GLY A 53 26.035 10.533 4.557 1.00100.00 C ATOM 811 C GLY A 53 27.278 11.163 4.002 1.00100.00 C ATOM 812 O GLY A 53 27.310 12.383 3.861 1.00100.00 O ATOM 0 H GLY A 53 26.664 9.020 5.823 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.239 10.611 3.816 1.00100.00 H new ATOM 0 HA3 GLY A 53 25.713 11.099 5.431 1.00100.00 H new ATOM 816 N GLU A 54 28.311 10.356 3.661 1.00100.00 N ATOM 817 CA GLU A 54 29.587 10.814 3.158 1.00100.00 C ATOM 818 C GLU A 54 29.455 11.588 1.871 1.00100.00 C ATOM 819 O GLU A 54 30.053 12.657 1.736 1.00100.00 O ATOM 820 CB GLU A 54 30.498 9.612 2.853 1.00100.00 C ATOM 821 CG GLU A 54 30.735 8.793 4.125 1.00100.00 C ATOM 822 CD GLU A 54 31.538 7.527 3.847 1.00100.00 C ATOM 823 OE1 GLU A 54 31.791 7.248 2.654 1.00100.00 O ATOM 824 OE2 GLU A 54 31.881 6.851 4.841 1.00100.00 O1- ATOM 0 H GLU A 54 28.257 9.340 3.738 1.00100.00 H new ATOM 0 HA GLU A 54 30.003 11.458 3.933 1.00100.00 H new ATOM 0 HB2 GLU A 54 30.041 8.985 2.088 1.00100.00 H new ATOM 0 HB3 GLU A 54 31.450 9.960 2.453 1.00100.00 H new ATOM 0 HG2 GLU A 54 31.263 9.404 4.857 1.00100.00 H new ATOM 0 HG3 GLU A 54 29.776 8.524 4.567 1.00100.00 H new ATOM 831 N ASP A 55 28.675 11.064 0.898 1.00100.00 N ATOM 832 CA ASP A 55 28.457 11.714 -0.370 1.00100.00 C ATOM 833 C ASP A 55 27.660 12.980 -0.220 1.00100.00 C ATOM 834 O ASP A 55 28.033 14.015 -0.776 1.00100.00 O ATOM 835 CB ASP A 55 27.703 10.807 -1.371 1.00100.00 C ATOM 836 CG ASP A 55 28.434 9.485 -1.566 1.00100.00 C ATOM 837 OD1 ASP A 55 29.668 9.540 -1.762 1.00100.00 O ATOM 838 OD2 ASP A 55 27.748 8.443 -1.509 1.00100.00 O1- ATOM 0 H ASP A 55 28.187 10.173 0.992 1.00100.00 H new ATOM 0 HA ASP A 55 29.453 11.938 -0.752 1.00100.00 H new ATOM 0 HB2 ASP A 55 26.693 10.618 -1.007 1.00100.00 H new ATOM 0 HB3 ASP A 55 27.606 11.318 -2.329 1.00100.00 H new ATOM 843 N ASP A 56 26.556 12.917 0.568 1.00100.00 N ATOM 844 CA ASP A 56 25.698 14.050 0.774 1.00100.00 C ATOM 845 C ASP A 56 26.080 14.868 1.974 1.00100.00 C ATOM 846 O ASP A 56 25.302 15.022 2.923 1.00100.00 O ATOM 847 CB ASP A 56 24.184 13.686 0.817 1.00100.00 C ATOM 848 CG ASP A 56 23.711 13.072 -0.496 1.00100.00 C ATOM 849 OD1 ASP A 56 24.418 13.260 -1.511 1.00100.00 O ATOM 850 OD2 ASP A 56 22.638 12.433 -0.464 1.00100.00 O1- ATOM 0 H ASP A 56 26.261 12.075 1.062 1.00100.00 H new ATOM 0 HA ASP A 56 25.853 14.668 -0.110 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.002 12.986 1.632 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.601 14.582 1.030 1.00100.00 H new ATOM 855 N VAL A 57 27.317 15.408 1.961 1.00100.00 N ATOM 856 CA VAL A 57 27.768 16.250 3.037 1.00100.00 C ATOM 857 C VAL A 57 28.706 17.257 2.424 1.00100.00 C ATOM 858 O VAL A 57 29.305 17.016 1.370 1.00100.00 O ATOM 859 CB VAL A 57 28.420 15.519 4.226 1.00100.00 C ATOM 860 CG1 VAL A 57 29.837 15.064 3.888 1.00100.00 C ATOM 861 CG2 VAL A 57 28.464 16.413 5.466 1.00100.00 C ATOM 0 H VAL A 57 27.999 15.265 1.216 1.00100.00 H new ATOM 0 HA VAL A 57 26.895 16.716 3.493 1.00100.00 H new ATOM 0 HB VAL A 57 27.806 14.643 4.436 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.269 14.552 4.747 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.807 14.383 3.037 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.448 15.931 3.638 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.929 15.871 6.289 1.00100.00 H new ATOM 0 HG22 VAL A 57 29.045 17.309 5.248 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.450 16.697 5.746 1.00100.00 H new ATOM 871 N PHE A 58 28.817 18.432 3.078 1.00100.00 N ATOM 872 CA PHE A 58 29.689 19.500 2.667 1.00100.00 C ATOM 873 C PHE A 58 31.097 19.096 3.031 1.00100.00 C ATOM 874 O PHE A 58 31.307 18.283 3.934 1.00100.00 O ATOM 875 CB PHE A 58 29.364 20.841 3.359 1.00100.00 C ATOM 876 CG PHE A 58 27.927 21.263 3.166 1.00100.00 C ATOM 877 CD1 PHE A 58 26.935 20.782 4.031 1.00100.00 C ATOM 878 CD2 PHE A 58 27.583 22.117 2.109 1.00100.00 C ATOM 879 CE1 PHE A 58 25.599 21.159 3.842 1.00100.00 C ATOM 880 CE2 PHE A 58 26.246 22.494 1.921 1.00100.00 C ATOM 881 CZ PHE A 58 25.255 22.015 2.788 1.00100.00 C ATOM 0 H PHE A 58 28.284 18.648 3.920 1.00100.00 H new ATOM 0 HA PHE A 58 29.561 19.655 1.596 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.573 20.755 4.425 1.00100.00 H new ATOM 0 HB3 PHE A 58 30.022 21.616 2.967 1.00100.00 H new ATOM 0 HD1 PHE A 58 27.200 20.121 4.843 1.00100.00 H new ATOM 0 HD2 PHE A 58 28.347 22.484 1.440 1.00100.00 H new ATOM 0 HE1 PHE A 58 24.834 20.790 4.509 1.00100.00 H new ATOM 0 HE2 PHE A 58 25.980 23.153 1.108 1.00100.00 H new ATOM 0 HZ PHE A 58 24.225 22.306 2.643 1.00100.00 H new ATOM 891 N ASP A 59 32.099 19.677 2.332 1.00100.00 N ATOM 892 CA ASP A 59 33.493 19.369 2.559 1.00100.00 C ATOM 893 C ASP A 59 34.025 19.664 3.950 1.00100.00 C ATOM 894 O ASP A 59 34.732 18.797 4.468 1.00100.00 O ATOM 895 CB ASP A 59 34.451 19.999 1.512 1.00100.00 C ATOM 896 CG ASP A 59 34.039 19.607 0.099 1.00100.00 C ATOM 897 OD1 ASP A 59 33.867 18.389 -0.126 1.00100.00 O ATOM 898 OD2 ASP A 59 33.899 20.533 -0.729 1.00100.00 O1- ATOM 0 H ASP A 59 31.943 20.370 1.599 1.00100.00 H new ATOM 0 HA ASP A 59 33.489 18.285 2.446 1.00100.00 H new ATOM 0 HB2 ASP A 59 34.442 21.084 1.611 1.00100.00 H new ATOM 0 HB3 ASP A 59 35.473 19.670 1.702 1.00100.00 H new ATOM 903 N PRO A 60 33.732 20.832 4.618 1.00100.00 N ATOM 904 CA PRO A 60 34.232 21.111 5.947 1.00100.00 C ATOM 905 C PRO A 60 33.804 20.163 7.031 1.00100.00 C ATOM 906 O PRO A 60 34.587 19.999 7.968 1.00100.00 O ATOM 907 CB PRO A 60 33.859 22.562 6.258 1.00100.00 C ATOM 908 CG PRO A 60 32.632 22.785 5.375 1.00100.00 C ATOM 909 CD PRO A 60 32.917 21.931 4.140 1.00100.00 C ATOM 0 HA PRO A 60 35.311 20.957 5.939 1.00100.00 H new ATOM 0 HB2 PRO A 60 33.630 22.705 7.314 1.00100.00 H new ATOM 0 HB3 PRO A 60 34.667 23.251 6.011 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.716 22.472 5.876 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.511 23.837 5.116 1.00100.00 H new ATOM 0 HD2 PRO A 60 31.993 21.569 3.690 1.00100.00 H new ATOM 0 HD3 PRO A 60 33.440 22.506 3.376 1.00100.00 H new ATOM 917 N ASP A 61 32.598 19.549 6.941 1.00100.00 N ATOM 918 CA ASP A 61 32.146 18.654 7.977 1.00100.00 C ATOM 919 C ASP A 61 32.167 17.247 7.481 1.00100.00 C ATOM 920 O ASP A 61 31.551 16.927 6.463 1.00100.00 O ATOM 921 CB ASP A 61 30.706 18.947 8.473 1.00100.00 C ATOM 922 CG ASP A 61 30.589 20.381 8.972 1.00100.00 C ATOM 923 OD1 ASP A 61 31.507 20.804 9.708 1.00100.00 O ATOM 924 OD2 ASP A 61 29.587 21.030 8.603 1.00100.00 O1- ATOM 0 H ASP A 61 31.947 19.669 6.165 1.00100.00 H new ATOM 0 HA ASP A 61 32.831 18.806 8.811 1.00100.00 H new ATOM 0 HB2 ASP A 61 29.996 18.780 7.663 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.444 18.256 9.274 1.00100.00 H new ATOM 929 N LEU A 62 32.903 16.371 8.204 1.00100.00 N ATOM 930 CA LEU A 62 32.984 14.991 7.825 1.00100.00 C ATOM 931 C LEU A 62 32.366 14.153 8.894 1.00100.00 C ATOM 932 O LEU A 62 32.771 14.167 10.060 1.00100.00 O ATOM 933 CB LEU A 62 34.412 14.493 7.506 1.00100.00 C ATOM 934 CG LEU A 62 35.038 15.317 6.375 1.00100.00 C ATOM 935 CD1 LEU A 62 36.477 14.851 6.158 1.00100.00 C ATOM 936 CD2 LEU A 62 34.262 15.151 5.067 1.00100.00 C ATOM 0 H LEU A 62 33.434 16.617 9.039 1.00100.00 H new ATOM 0 HA LEU A 62 32.436 14.895 6.888 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.034 14.562 8.399 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.380 13.442 7.221 1.00100.00 H new ATOM 0 HG LEU A 62 35.009 16.368 6.662 1.00100.00 H new ATOM 0 HD11 LEU A 62 36.930 15.432 5.355 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.048 14.993 7.076 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.481 13.795 5.889 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.733 15.749 4.286 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.266 14.102 4.772 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.234 15.484 5.209 1.00100.00 H new ATOM 948 N ASP A 63 31.340 13.391 8.458 1.00100.00 N ATOM 949 CA ASP A 63 30.557 12.493 9.266 1.00100.00 C ATOM 950 C ASP A 63 31.390 11.386 9.829 1.00100.00 C ATOM 951 O ASP A 63 31.211 11.007 10.983 1.00100.00 O ATOM 952 CB ASP A 63 29.403 11.824 8.487 1.00100.00 C ATOM 953 CG ASP A 63 28.252 12.777 8.182 1.00100.00 C ATOM 954 OD1 ASP A 63 28.234 13.879 8.773 1.00100.00 O ATOM 955 OD2 ASP A 63 27.396 12.376 7.364 1.00100.00 O1- ATOM 0 H ASP A 63 31.038 13.402 7.484 1.00100.00 H new ATOM 0 HA ASP A 63 30.151 13.124 10.057 1.00100.00 H new ATOM 0 HB2 ASP A 63 29.790 11.421 7.551 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.025 10.981 9.064 1.00100.00 H new ATOM 960 N MET A 64 32.325 10.845 9.013 1.00100.00 N ATOM 961 CA MET A 64 33.206 9.768 9.391 1.00100.00 C ATOM 962 C MET A 64 34.087 10.151 10.546 1.00100.00 C ATOM 963 O MET A 64 34.177 9.410 11.526 1.00100.00 O ATOM 964 CB MET A 64 34.158 9.382 8.245 1.00100.00 C ATOM 965 CG MET A 64 33.367 8.942 7.015 1.00100.00 C ATOM 966 SD MET A 64 34.398 8.571 5.572 1.00100.00 S ATOM 967 CE MET A 64 35.371 7.198 6.240 1.00100.00 C ATOM 0 H MET A 64 32.473 11.168 8.057 1.00100.00 H new ATOM 0 HA MET A 64 32.550 8.938 9.654 1.00100.00 H new ATOM 0 HB2 MET A 64 34.793 10.231 7.991 1.00100.00 H new ATOM 0 HB3 MET A 64 34.817 8.576 8.568 1.00100.00 H new ATOM 0 HG2 MET A 64 32.782 8.058 7.268 1.00100.00 H new ATOM 0 HG3 MET A 64 32.659 9.727 6.751 1.00100.00 H new ATOM 0 HE1 MET A 64 35.851 6.661 5.422 1.00100.00 H new ATOM 0 HE2 MET A 64 36.133 7.587 6.916 1.00100.00 H new ATOM 0 HE3 MET A 64 34.715 6.519 6.785 1.00100.00 H new ATOM 977 N GLU A 65 34.669 11.370 10.483 1.00100.00 N ATOM 978 CA GLU A 65 35.549 11.880 11.498 1.00100.00 C ATOM 979 C GLU A 65 34.912 12.129 12.826 1.00100.00 C ATOM 980 O GLU A 65 35.505 11.776 13.848 1.00100.00 O ATOM 981 CB GLU A 65 36.263 13.181 11.096 1.00100.00 C ATOM 982 CG GLU A 65 37.106 12.954 9.842 1.00100.00 C ATOM 983 CD GLU A 65 37.899 14.201 9.468 1.00100.00 C ATOM 984 OE1 GLU A 65 37.480 15.300 9.895 1.00100.00 O ATOM 985 OE2 GLU A 65 38.910 14.033 8.754 1.00100.00 O1- ATOM 0 H GLU A 65 34.524 12.016 9.707 1.00100.00 H new ATOM 0 HA GLU A 65 36.263 11.062 11.596 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.529 13.966 10.913 1.00100.00 H new ATOM 0 HB3 GLU A 65 36.898 13.523 11.913 1.00100.00 H new ATOM 0 HG2 GLU A 65 37.791 12.122 10.008 1.00100.00 H new ATOM 0 HG3 GLU A 65 36.457 12.672 9.013 1.00100.00 H new ATOM 992 N VAL A 66 33.685 12.706 12.843 1.00100.00 N ATOM 993 CA VAL A 66 33.058 13.022 14.103 1.00100.00 C ATOM 994 C VAL A 66 31.921 12.067 14.329 1.00100.00 C ATOM 995 O VAL A 66 31.002 11.962 13.519 1.00100.00 O ATOM 996 CB VAL A 66 32.562 14.468 14.163 1.00100.00 C ATOM 997 CG1 VAL A 66 31.998 14.770 15.551 1.00100.00 C ATOM 998 CG2 VAL A 66 33.715 15.428 13.869 1.00100.00 C ATOM 0 H VAL A 66 33.142 12.947 12.014 1.00100.00 H new ATOM 0 HA VAL A 66 33.803 12.918 14.891 1.00100.00 H new ATOM 0 HB VAL A 66 31.779 14.600 13.416 1.00100.00 H new ATOM 0 HG11 VAL A 66 31.647 15.801 15.585 1.00100.00 H new ATOM 0 HG12 VAL A 66 31.167 14.097 15.760 1.00100.00 H new ATOM 0 HG13 VAL A 66 32.777 14.627 16.299 1.00100.00 H new ATOM 0 HG21 VAL A 66 33.353 16.455 13.914 1.00100.00 H new ATOM 0 HG22 VAL A 66 34.503 15.288 14.609 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.112 15.226 12.874 1.00100.00 H new ATOM 1008 N VAL A 67 31.997 11.342 15.467 1.00100.00 N ATOM 1009 CA VAL A 67 31.019 10.370 15.906 1.00100.00 C ATOM 1010 C VAL A 67 29.700 11.066 16.184 1.00100.00 C ATOM 1011 O VAL A 67 28.638 10.575 15.795 1.00100.00 O ATOM 1012 CB VAL A 67 31.521 9.620 17.137 1.00100.00 C ATOM 1013 CG1 VAL A 67 30.472 8.611 17.603 1.00100.00 C ATOM 1014 CG2 VAL A 67 32.817 8.879 16.807 1.00100.00 C ATOM 0 H VAL A 67 32.778 11.435 16.117 1.00100.00 H new ATOM 0 HA VAL A 67 30.863 9.635 15.116 1.00100.00 H new ATOM 0 HB VAL A 67 31.707 10.343 17.931 1.00100.00 H new ATOM 0 HG11 VAL A 67 30.841 8.082 18.482 1.00100.00 H new ATOM 0 HG12 VAL A 67 29.550 9.135 17.856 1.00100.00 H new ATOM 0 HG13 VAL A 67 30.276 7.895 16.805 1.00100.00 H new ATOM 0 HG21 VAL A 67 33.167 8.347 17.692 1.00100.00 H new ATOM 0 HG22 VAL A 67 32.634 8.166 16.003 1.00100.00 H new ATOM 0 HG23 VAL A 67 33.575 9.595 16.490 1.00100.00 H new ATOM 1024 N PHE A 68 29.760 12.242 16.849 1.00100.00 N ATOM 1025 CA PHE A 68 28.602 13.028 17.190 1.00100.00 C ATOM 1026 C PHE A 68 28.043 13.711 15.977 1.00100.00 C ATOM 1027 O PHE A 68 28.780 14.093 15.066 1.00100.00 O ATOM 1028 CB PHE A 68 28.888 14.092 18.268 1.00100.00 C ATOM 1029 CG PHE A 68 29.406 13.491 19.552 1.00100.00 C ATOM 1030 CD1 PHE A 68 30.776 13.239 19.704 1.00100.00 C ATOM 1031 CD2 PHE A 68 28.513 13.161 20.581 1.00100.00 C ATOM 1032 CE1 PHE A 68 31.255 12.661 20.887 1.00100.00 C ATOM 1033 CE2 PHE A 68 28.993 12.584 21.765 1.00100.00 C ATOM 1034 CZ PHE A 68 30.363 12.335 21.918 1.00100.00 C ATOM 0 H PHE A 68 30.638 12.659 17.159 1.00100.00 H new ATOM 0 HA PHE A 68 27.877 12.323 17.597 1.00100.00 H new ATOM 0 HB2 PHE A 68 29.617 14.806 17.885 1.00100.00 H new ATOM 0 HB3 PHE A 68 27.975 14.650 18.475 1.00100.00 H new ATOM 0 HD1 PHE A 68 31.463 13.490 18.909 1.00100.00 H new ATOM 0 HD2 PHE A 68 27.457 13.351 20.462 1.00100.00 H new ATOM 0 HE1 PHE A 68 32.311 12.467 21.004 1.00100.00 H new ATOM 0 HE2 PHE A 68 28.306 12.331 22.559 1.00100.00 H new ATOM 0 HZ PHE A 68 30.732 11.892 22.831 1.00100.00 H new ATOM 1044 N GLU A 69 26.696 13.856 15.958 1.00100.00 N ATOM 1045 CA GLU A 69 25.922 14.479 14.909 1.00100.00 C ATOM 1046 C GLU A 69 26.176 13.896 13.539 1.00100.00 C ATOM 1047 O GLU A 69 26.255 14.612 12.536 1.00100.00 O ATOM 1048 CB GLU A 69 26.050 16.024 14.865 1.00100.00 C ATOM 1049 CG GLU A 69 25.658 16.624 16.212 1.00100.00 C ATOM 1050 CD GLU A 69 25.770 18.142 16.177 1.00100.00 C ATOM 1051 OE1 GLU A 69 26.887 18.635 16.447 1.00100.00 O1- ATOM 1052 OE2 GLU A 69 24.738 18.781 15.877 1.00100.00 O ATOM 0 H GLU A 69 26.111 13.518 16.722 1.00100.00 H new ATOM 0 HA GLU A 69 24.893 14.245 15.183 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.074 16.304 14.618 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.411 16.427 14.079 1.00100.00 H new ATOM 0 HG2 GLU A 69 24.637 16.335 16.461 1.00100.00 H new ATOM 0 HG3 GLU A 69 26.302 16.225 16.995 1.00100.00 H new ATOM 1059 N THR A 70 26.304 12.551 13.478 1.00100.00 N ATOM 1060 CA THR A 70 26.519 11.869 12.231 1.00100.00 C ATOM 1061 C THR A 70 25.161 11.767 11.600 1.00100.00 C ATOM 1062 O THR A 70 24.182 11.399 12.256 1.00100.00 O ATOM 1063 CB THR A 70 27.151 10.499 12.382 1.00100.00 C ATOM 1064 OG1 THR A 70 28.473 10.654 12.851 1.00100.00 O ATOM 1065 CG2 THR A 70 27.160 9.764 11.044 1.00100.00 C ATOM 0 H THR A 70 26.259 11.937 14.291 1.00100.00 H new ATOM 0 HA THR A 70 27.231 12.424 11.620 1.00100.00 H new ATOM 0 HB THR A 70 26.570 9.911 13.093 1.00100.00 H new ATOM 0 HG1 THR A 70 28.481 10.607 13.830 1.00100.00 H new ATOM 0 HG21 THR A 70 27.617 8.783 11.171 1.00100.00 H new ATOM 0 HG22 THR A 70 26.137 9.644 10.688 1.00100.00 H new ATOM 0 HG23 THR A 70 27.733 10.339 10.317 1.00100.00 H new ATOM 1073 N GLN A 71 25.094 12.141 10.305 1.00100.00 N ATOM 1074 CA GLN A 71 23.873 12.106 9.544 1.00100.00 C ATOM 1075 C GLN A 71 23.594 10.640 9.185 1.00100.00 C ATOM 1076 O GLN A 71 22.461 10.177 9.472 1.00100.00 O ATOM 1077 CB GLN A 71 23.929 12.866 8.199 1.00100.00 C ATOM 1078 CG GLN A 71 24.538 14.263 8.286 1.00100.00 C ATOM 1079 CD GLN A 71 24.670 14.858 6.886 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.963 15.801 6.537 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.570 14.296 6.072 1.00100.00 N ATOM 1082 OXT GLN A 71 24.517 10.006 8.628 1.00100.00 O1- ATOM 0 H GLN A 71 25.900 12.474 9.776 1.00100.00 H new ATOM 0 HA GLN A 71 23.114 12.581 10.165 1.00100.00 H new ATOM 0 HB2 GLN A 71 24.505 12.276 7.487 1.00100.00 H new ATOM 0 HB3 GLN A 71 22.918 12.948 7.800 1.00100.00 H new ATOM 0 HG2 GLN A 71 23.912 14.905 8.906 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.516 14.214 8.764 1.00100.00 H new ATOM 0 HE21 GLN A 71 26.137 13.515 6.401 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.689 14.649 5.122 1.00100.00 H new