USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 138:sc= 0.612 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.553 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.0641 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.698 K(o=0.76,f=-4.8!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 160:sc= 0.95 (180deg=-0.113) USER MOD Set 3.2: A 12 THR OG1 : rot 151:sc= 0.828 USER MOD Single : A 1 MET CE :methyl 179:sc= 0 (180deg=-0.00403) USER MOD Single : A 1 MET N :NH3+ -143:sc= 2.46 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.185 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 0.585 (180deg=-0.295!) USER MOD Single : A 14 THR OG1 : rot -59:sc= 0.123 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.15 (180deg=1.09) USER MOD Single : A 29 LYS NZ :NH3+ -137:sc= 1.24 (180deg=-0.551) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0162 (180deg=-0.213) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 41 GLN : amide:sc= 1.13 K(o=1.1,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.088) USER MOD Single : A 59 TYR OH : rot 110:sc= -0.023 USER MOD Single : A 60 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.15) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -141:sc= 0.0428 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.201 K(o=0.2,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.345 -6.896 -4.885 1.00 9.67 N ATOM 2 CA MET A 1 11.384 -6.869 -3.356 1.00 10.38 C ATOM 3 C MET A 1 10.066 -7.400 -2.898 1.00 9.62 C ATOM 4 O MET A 1 9.028 -7.058 -3.455 1.00 9.62 O ATOM 5 CB MET A 1 11.546 -5.388 -2.847 1.00 13.77 C ATOM 6 CG MET A 1 11.767 -5.248 -1.371 1.00 16.29 C ATOM 7 SD MET A 1 12.445 -3.649 -0.805 1.00 17.17 S ATOM 8 CE MET A 1 10.936 -2.648 -1.141 1.00 16.11 C ATOM 0 H1 MET A 1 12.283 -7.155 -5.252 1.00 9.67 H new ATOM 0 H2 MET A 1 10.644 -7.596 -5.202 1.00 9.67 H new ATOM 0 H3 MET A 1 11.081 -5.956 -5.242 1.00 9.67 H new ATOM 0 HA MET A 1 12.218 -7.457 -2.973 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.385 -4.929 -3.370 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.653 -4.826 -3.121 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.816 -5.415 -0.865 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.443 -6.040 -1.049 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.113 -1.613 -0.849 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.701 -2.689 -2.205 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.099 -3.048 -0.569 1.00 16.11 H new ATOM 20 N GLN A 2 10.041 -8.318 -1.905 1.00 9.27 N ATOM 21 CA GLN A 2 8.827 -8.834 -1.338 1.00 9.07 C ATOM 22 C GLN A 2 8.357 -7.981 -0.069 1.00 8.72 C ATOM 23 O GLN A 2 9.174 -7.597 0.808 1.00 8.22 O ATOM 24 CB GLN A 2 9.109 -10.279 -0.848 1.00 14.46 C ATOM 25 CG GLN A 2 7.840 -10.948 -0.229 1.00 17.01 C ATOM 26 CD GLN A 2 8.117 -12.386 0.097 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.637 -12.590 1.207 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.747 -13.325 -0.804 1.00 19.49 N ATOM 0 H GLN A 2 10.885 -8.710 -1.488 1.00 9.27 H new ATOM 0 HA GLN A 2 8.047 -8.793 -2.098 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.465 -10.882 -1.684 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.907 -10.260 -0.106 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.543 -10.414 0.674 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.007 -10.880 -0.929 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.326 -13.044 -1.690 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.889 -14.314 -0.597 1.00 19.49 H new ATOM 37 N ILE A 3 7.098 -7.668 -0.048 1.00 5.87 N ATOM 38 CA ILE A 3 6.466 -6.948 0.991 1.00 5.07 C ATOM 39 C ILE A 3 5.067 -7.491 1.268 1.00 4.01 C ATOM 40 O ILE A 3 4.486 -8.164 0.433 1.00 4.61 O ATOM 41 CB ILE A 3 6.374 -5.473 0.717 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.797 -5.023 -0.684 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.646 -4.672 1.165 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.220 -3.617 -0.791 1.00 10.83 C ATOM 0 H ILE A 3 6.458 -7.926 -0.799 1.00 5.87 H new ATOM 0 HA ILE A 3 7.098 -7.086 1.868 1.00 5.07 H new ATOM 0 HB ILE A 3 5.565 -5.176 1.385 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.595 -5.116 -1.421 1.00 4.72 H new ATOM 0 HG13 ILE A 3 5.017 -5.729 -0.968 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.509 -3.615 0.937 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.794 -4.795 2.238 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.519 -5.048 0.632 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.862 -3.447 -1.806 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.391 -3.510 -0.092 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.993 -2.887 -0.552 1.00 10.83 H new ATOM 56 N PHE A 4 4.468 -7.142 2.420 1.00 4.55 N ATOM 57 CA PHE A 4 3.180 -7.651 2.835 1.00 4.68 C ATOM 58 C PHE A 4 2.226 -6.467 3.014 1.00 5.30 C ATOM 59 O PHE A 4 2.543 -5.380 3.493 1.00 5.58 O ATOM 60 CB PHE A 4 3.244 -8.349 4.236 1.00 4.83 C ATOM 61 CG PHE A 4 4.162 -9.498 4.371 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.836 -10.717 3.823 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.342 -9.338 5.096 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.613 -11.859 4.004 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.163 -10.487 5.304 1.00 10.61 C ATOM 66 CZ PHE A 4 5.766 -11.764 4.817 1.00 8.90 C ATOM 0 H PHE A 4 4.882 -6.490 3.086 1.00 4.55 H new ATOM 0 HA PHE A 4 2.857 -8.363 2.076 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.528 -7.600 4.975 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.240 -8.686 4.493 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.939 -10.792 3.227 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.627 -8.373 5.489 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.342 -12.793 3.535 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.097 -10.386 5.837 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.337 -12.647 5.065 1.00 8.90 H new ATOM 76 N VAL A 5 0.934 -6.796 2.697 1.00 4.44 N ATOM 77 CA VAL A 5 -0.074 -5.775 2.863 1.00 3.87 C ATOM 78 C VAL A 5 -1.167 -6.405 3.780 1.00 4.93 C ATOM 79 O VAL A 5 -1.732 -7.403 3.414 1.00 6.84 O ATOM 80 CB VAL A 5 -0.610 -5.260 1.540 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.883 -4.478 1.689 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.403 -4.369 0.827 1.00 9.13 C ATOM 0 H VAL A 5 0.611 -7.700 2.352 1.00 4.44 H new ATOM 0 HA VAL A 5 0.340 -4.879 3.326 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.808 -6.155 0.951 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.217 -4.136 0.709 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.650 -5.113 2.133 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.707 -3.616 2.333 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.019 -4.021 -0.116 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.640 -3.512 1.457 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.312 -4.937 0.630 1.00 9.13 H new ATOM 92 N LYS A 6 -1.343 -5.836 4.970 1.00 6.04 N ATOM 93 CA LYS A 6 -2.200 -6.460 5.928 1.00 6.12 C ATOM 94 C LYS A 6 -3.508 -5.791 6.154 1.00 6.57 C ATOM 95 O LYS A 6 -3.547 -4.597 6.340 1.00 5.76 O ATOM 96 CB LYS A 6 -1.365 -6.351 7.210 1.00 7.45 C ATOM 97 CG LYS A 6 -1.851 -7.382 8.252 1.00 11.12 C ATOM 98 CD LYS A 6 -1.073 -7.361 9.581 1.00 14.54 C ATOM 99 CE LYS A 6 -0.818 -8.716 10.180 1.00 18.84 C ATOM 100 NZ LYS A 6 0.134 -9.488 9.359 1.00 20.55 N ATOM 0 H LYS A 6 -0.908 -4.965 5.273 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.476 -7.461 5.596 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.313 -6.521 6.983 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.444 -5.344 7.620 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.905 -7.200 8.460 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.779 -8.380 7.819 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.116 -6.864 9.419 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.627 -6.759 10.301 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.424 -8.602 11.190 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.757 -9.263 10.264 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.552 -10.248 9.934 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.365 -9.903 8.547 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.888 -8.858 9.017 1.00 20.55 H new ATOM 114 N THR A 7 -4.599 -6.561 6.223 1.00 7.41 N ATOM 115 CA THR A 7 -5.942 -5.978 6.323 1.00 7.48 C ATOM 116 C THR A 7 -6.380 -5.752 7.723 1.00 8.75 C ATOM 117 O THR A 7 -5.740 -6.256 8.691 1.00 8.58 O ATOM 118 CB THR A 7 -7.002 -6.671 5.472 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.400 -7.878 6.093 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.557 -6.959 4.037 1.00 9.17 C ATOM 0 H THR A 7 -4.580 -7.581 6.212 1.00 7.41 H new ATOM 0 HA THR A 7 -5.837 -4.990 5.875 1.00 7.48 H new ATOM 0 HB THR A 7 -7.837 -5.974 5.402 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.082 -8.319 5.544 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.365 -7.452 3.497 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.307 -6.022 3.539 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.681 -7.608 4.051 1.00 9.17 H new ATOM 128 N LEU A 8 -7.558 -5.105 7.973 1.00 9.84 N ATOM 129 CA LEU A 8 -8.100 -4.818 9.302 1.00 14.15 C ATOM 130 C LEU A 8 -8.479 -6.156 10.013 1.00 17.37 C ATOM 131 O LEU A 8 -8.130 -6.476 11.112 1.00 17.01 O ATOM 132 CB LEU A 8 -9.459 -4.024 9.197 1.00 16.63 C ATOM 133 CG LEU A 8 -9.275 -2.511 8.929 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.591 -1.825 9.177 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.190 -1.799 9.817 1.00 18.59 C ATOM 0 H LEU A 8 -8.160 -4.767 7.222 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.341 -4.250 9.839 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.061 -4.455 8.397 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.019 -4.155 10.123 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.929 -2.432 7.899 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.484 -0.756 8.994 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.347 -2.234 8.507 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.897 -1.987 10.211 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.139 -0.743 9.552 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.460 -1.896 10.869 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.219 -2.264 9.647 1.00 18.59 H new ATOM 147 N THR A 9 -9.141 -7.096 9.300 1.00 18.33 N ATOM 148 CA THR A 9 -9.515 -8.443 9.808 1.00 19.24 C ATOM 149 C THR A 9 -8.430 -9.504 9.787 1.00 19.48 C ATOM 150 O THR A 9 -8.717 -10.692 10.092 1.00 23.14 O ATOM 151 CB THR A 9 -10.760 -9.015 9.101 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.698 -9.134 7.637 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.844 -7.941 9.267 1.00 19.70 C ATOM 0 H THR A 9 -9.437 -6.940 8.337 1.00 18.33 H new ATOM 0 HA THR A 9 -9.720 -8.231 10.857 1.00 19.24 H new ATOM 0 HB THR A 9 -10.904 -10.006 9.531 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.540 -9.508 7.303 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.764 -8.276 8.788 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.028 -7.771 10.328 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.511 -7.013 8.803 1.00 19.70 H new ATOM 161 N GLY A 10 -7.209 -9.101 9.452 1.00 19.43 N ATOM 162 CA GLY A 10 -6.024 -9.855 9.708 1.00 18.74 C ATOM 163 C GLY A 10 -5.666 -10.757 8.553 1.00 17.62 C ATOM 164 O GLY A 10 -4.948 -11.734 8.744 1.00 19.74 O ATOM 0 H GLY A 10 -7.030 -8.213 8.982 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.197 -9.173 9.905 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.164 -10.456 10.607 1.00 18.74 H new ATOM 168 N LYS A 11 -6.076 -10.383 7.311 1.00 13.56 N ATOM 169 CA LYS A 11 -5.587 -10.997 6.035 1.00 11.91 C ATOM 170 C LYS A 11 -4.269 -10.370 5.710 1.00 10.18 C ATOM 171 O LYS A 11 -4.117 -9.154 5.687 1.00 9.10 O ATOM 172 CB LYS A 11 -6.611 -10.795 4.864 1.00 13.43 C ATOM 173 CG LYS A 11 -6.245 -11.709 3.690 1.00 16.69 C ATOM 174 CD LYS A 11 -7.094 -11.358 2.463 1.00 17.92 C ATOM 175 CE LYS A 11 -6.921 -12.282 1.233 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.902 -11.948 0.176 1.00 21.93 N ATOM 0 H LYS A 11 -6.760 -9.642 7.161 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.477 -12.074 6.161 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.621 -11.018 5.209 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.607 -9.754 4.541 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.187 -11.602 3.452 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.406 -12.751 3.967 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.144 -11.369 2.757 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.858 -10.337 2.162 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.909 -12.184 0.839 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.046 -13.322 1.535 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.503 -12.184 -0.755 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.774 -12.494 0.327 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.119 -10.932 0.212 1.00 21.93 H new ATOM 190 N THR A 12 -3.301 -11.134 5.368 1.00 9.63 N ATOM 191 CA THR A 12 -2.004 -10.578 4.923 1.00 9.85 C ATOM 192 C THR A 12 -1.878 -11.138 3.502 1.00 11.66 C ATOM 193 O THR A 12 -1.904 -12.376 3.274 1.00 12.33 O ATOM 194 CB THR A 12 -0.868 -11.052 5.795 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.174 -10.870 7.182 1.00 10.91 O ATOM 196 CG2 THR A 12 0.415 -10.356 5.466 1.00 9.63 C ATOM 0 H THR A 12 -3.346 -12.153 5.375 1.00 9.63 H new ATOM 0 HA THR A 12 -1.961 -9.490 4.973 1.00 9.85 H new ATOM 0 HB THR A 12 -0.740 -12.116 5.595 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.708 -11.550 7.712 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.207 -10.726 6.117 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.678 -10.551 4.426 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.295 -9.283 5.615 1.00 9.63 H new ATOM 204 N ILE A 13 -1.566 -10.224 2.506 1.00 10.42 N ATOM 205 CA ILE A 13 -1.382 -10.614 1.110 1.00 11.84 C ATOM 206 C ILE A 13 0.053 -10.312 0.732 1.00 10.55 C ATOM 207 O ILE A 13 0.608 -9.375 1.285 1.00 11.92 O ATOM 208 CB ILE A 13 -2.320 -9.935 0.119 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.514 -8.399 0.292 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.706 -10.597 0.269 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.260 -7.808 -0.905 1.00 16.46 C ATOM 0 H ILE A 13 -1.444 -9.226 2.677 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.622 -11.675 1.045 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.856 -10.062 -0.859 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.070 -8.199 1.208 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.543 -7.915 0.396 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.407 -10.136 -0.427 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.626 -11.662 0.051 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.065 -10.462 1.289 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.384 -6.735 -0.762 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.689 -7.990 -1.815 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.240 -8.278 -0.991 1.00 16.46 H new ATOM 223 N THR A 14 0.719 -11.129 -0.101 1.00 9.39 N ATOM 224 CA THR A 14 2.128 -10.961 -0.410 1.00 9.63 C ATOM 225 C THR A 14 2.407 -10.342 -1.778 1.00 11.20 C ATOM 226 O THR A 14 2.057 -10.908 -2.837 1.00 11.63 O ATOM 227 CB THR A 14 2.825 -12.295 -0.226 1.00 10.38 C ATOM 228 OG1 THR A 14 2.767 -12.744 1.155 1.00 16.30 O ATOM 229 CG2 THR A 14 4.332 -12.147 -0.649 1.00 11.66 C ATOM 0 H THR A 14 0.285 -11.922 -0.574 1.00 9.39 H new ATOM 0 HA THR A 14 2.535 -10.229 0.287 1.00 9.63 H new ATOM 0 HB THR A 14 2.316 -13.032 -0.847 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.197 -12.080 1.733 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.842 -13.102 -0.520 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.388 -11.844 -1.695 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.812 -11.392 -0.026 1.00 11.66 H new ATOM 237 N LEU A 15 3.096 -9.190 -1.841 1.00 8.29 N ATOM 238 CA LEU A 15 3.345 -8.480 -3.064 1.00 9.03 C ATOM 239 C LEU A 15 4.795 -8.568 -3.446 1.00 8.59 C ATOM 240 O LEU A 15 5.651 -8.990 -2.660 1.00 7.79 O ATOM 241 CB LEU A 15 2.909 -6.931 -2.929 1.00 11.08 C ATOM 242 CG LEU A 15 1.407 -6.683 -3.159 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.510 -7.130 -1.997 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.129 -5.228 -3.490 1.00 15.27 C ATOM 0 H LEU A 15 3.493 -8.736 -1.019 1.00 8.29 H new ATOM 0 HA LEU A 15 2.746 -8.946 -3.846 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.178 -6.573 -1.935 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.479 -6.340 -3.646 1.00 11.08 H new ATOM 0 HG LEU A 15 1.149 -7.310 -4.012 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.532 -6.920 -2.240 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.635 -8.200 -1.831 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.788 -6.588 -1.093 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.059 -5.088 -3.646 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.461 -4.597 -2.665 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.667 -4.952 -4.397 1.00 15.27 H new ATOM 256 N GLU A 16 5.144 -8.275 -4.706 1.00 11.04 N ATOM 257 CA GLU A 16 6.442 -8.106 -5.228 1.00 11.50 C ATOM 258 C GLU A 16 6.459 -6.683 -5.765 1.00 10.13 C ATOM 259 O GLU A 16 5.676 -6.324 -6.630 1.00 9.83 O ATOM 260 CB GLU A 16 6.734 -9.050 -6.399 1.00 17.22 C ATOM 261 CG GLU A 16 8.232 -8.972 -6.767 1.00 23.33 C ATOM 262 CD GLU A 16 9.163 -9.674 -5.815 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.791 -10.783 -5.370 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.368 -9.242 -5.708 1.00 28.90 O ATOM 0 H GLU A 16 4.433 -8.145 -5.426 1.00 11.04 H new ATOM 0 HA GLU A 16 7.185 -8.312 -4.457 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.468 -10.072 -6.130 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.123 -8.778 -7.260 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.368 -9.396 -7.762 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.521 -7.923 -6.825 1.00 23.33 H new ATOM 271 N VAL A 17 7.331 -5.764 -5.317 1.00 8.99 N ATOM 272 CA VAL A 17 7.488 -4.388 -5.781 1.00 8.85 C ATOM 273 C VAL A 17 8.929 -4.145 -6.131 1.00 8.04 C ATOM 274 O VAL A 17 9.833 -4.832 -5.618 1.00 8.99 O ATOM 275 CB VAL A 17 6.931 -3.379 -4.752 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.496 -3.813 -4.429 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.827 -3.484 -3.452 1.00 10.54 C ATOM 0 H VAL A 17 7.988 -5.985 -4.569 1.00 8.99 H new ATOM 0 HA VAL A 17 6.897 -4.235 -6.684 1.00 8.85 H new ATOM 0 HB VAL A 17 6.940 -2.355 -5.126 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.063 -3.125 -3.703 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.899 -3.802 -5.341 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.505 -4.821 -4.013 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.462 -2.783 -2.701 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.777 -4.499 -3.057 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.860 -3.243 -3.702 1.00 10.54 H new ATOM 287 N GLU A 18 9.207 -3.095 -6.853 1.00 7.29 N ATOM 288 CA GLU A 18 10.485 -2.389 -6.791 1.00 7.08 C ATOM 289 C GLU A 18 10.385 -1.239 -5.782 1.00 6.45 C ATOM 290 O GLU A 18 9.288 -0.711 -5.615 1.00 5.28 O ATOM 291 CB GLU A 18 10.907 -1.878 -8.206 1.00 10.28 C ATOM 292 CG GLU A 18 11.198 -3.020 -9.187 1.00 12.65 C ATOM 293 CD GLU A 18 12.507 -3.768 -8.946 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.587 -3.167 -8.706 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.531 -5.048 -8.958 1.00 14.33 O ATOM 0 H GLU A 18 8.549 -2.688 -7.517 1.00 7.29 H new ATOM 0 HA GLU A 18 11.261 -3.077 -6.455 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.114 -1.250 -8.612 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.794 -1.251 -8.112 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.376 -3.735 -9.141 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.211 -2.614 -10.198 1.00 12.65 H new ATOM 302 N PRO A 19 11.397 -0.701 -5.184 1.00 7.24 N ATOM 303 CA PRO A 19 11.338 0.520 -4.414 1.00 7.07 C ATOM 304 C PRO A 19 10.999 1.749 -5.311 1.00 6.65 C ATOM 305 O PRO A 19 10.476 2.685 -4.801 1.00 6.37 O ATOM 306 CB PRO A 19 12.734 0.602 -3.841 1.00 7.61 C ATOM 307 CG PRO A 19 13.640 -0.138 -4.795 1.00 8.16 C ATOM 308 CD PRO A 19 12.768 -1.274 -5.255 1.00 7.49 C ATOM 0 HA PRO A 19 10.558 0.523 -3.653 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.049 1.640 -3.736 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.771 0.155 -2.847 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.957 0.493 -5.626 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.545 -0.494 -4.302 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.020 -1.591 -6.267 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.873 -2.148 -4.612 1.00 7.49 H new ATOM 316 N SER A 20 11.348 1.654 -6.565 1.00 6.80 N ATOM 317 CA SER A 20 11.126 2.645 -7.583 1.00 6.28 C ATOM 318 C SER A 20 9.661 2.570 -8.179 1.00 8.45 C ATOM 319 O SER A 20 9.346 3.301 -9.123 1.00 7.26 O ATOM 320 CB SER A 20 12.176 2.625 -8.690 1.00 8.57 C ATOM 321 OG SER A 20 12.273 1.353 -9.214 1.00 11.13 O ATOM 0 H SER A 20 11.826 0.829 -6.926 1.00 6.80 H new ATOM 0 HA SER A 20 11.232 3.605 -7.078 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.906 3.332 -9.474 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.141 2.941 -8.295 1.00 8.57 H new ATOM 0 HG SER A 20 12.947 1.343 -9.926 1.00 11.13 H new ATOM 327 N ASP A 21 8.821 1.728 -7.598 1.00 7.50 N ATOM 328 CA ASP A 21 7.401 1.907 -7.646 1.00 7.70 C ATOM 329 C ASP A 21 6.917 3.044 -6.815 1.00 7.08 C ATOM 330 O ASP A 21 7.571 3.388 -5.820 1.00 8.11 O ATOM 331 CB ASP A 21 6.737 0.543 -7.210 1.00 11.00 C ATOM 332 CG ASP A 21 6.850 -0.551 -8.289 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.526 -0.200 -9.453 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.130 -1.717 -7.982 1.00 14.36 O ATOM 0 H ASP A 21 9.119 0.901 -7.080 1.00 7.50 H new ATOM 0 HA ASP A 21 7.113 2.172 -8.663 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.209 0.192 -6.293 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.685 0.714 -6.982 1.00 11.00 H new ATOM 339 N THR A 22 5.797 3.695 -7.150 1.00 5.37 N ATOM 340 CA THR A 22 5.068 4.600 -6.303 1.00 6.01 C ATOM 341 C THR A 22 4.060 3.918 -5.505 1.00 8.01 C ATOM 342 O THR A 22 3.604 2.784 -5.713 1.00 8.11 O ATOM 343 CB THR A 22 4.382 5.776 -6.991 1.00 8.92 C ATOM 344 OG1 THR A 22 3.472 5.369 -7.984 1.00 10.22 O ATOM 345 CG2 THR A 22 5.356 6.686 -7.736 1.00 9.65 C ATOM 0 H THR A 22 5.367 3.588 -8.069 1.00 5.37 H new ATOM 0 HA THR A 22 5.866 5.011 -5.685 1.00 6.01 H new ATOM 0 HB THR A 22 3.892 6.292 -6.165 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.059 6.158 -8.393 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.806 7.503 -8.203 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.083 7.093 -7.034 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.875 6.112 -8.504 1.00 9.65 H new ATOM 353 N ILE A 23 3.598 4.658 -4.492 1.00 8.32 N ATOM 354 CA ILE A 23 2.455 4.328 -3.669 1.00 9.92 C ATOM 355 C ILE A 23 1.229 4.047 -4.491 1.00 10.01 C ATOM 356 O ILE A 23 0.561 3.032 -4.397 1.00 8.71 O ATOM 357 CB ILE A 23 2.215 5.264 -2.473 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.357 5.265 -1.456 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.912 4.972 -1.848 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.683 3.894 -0.874 1.00 12.30 C ATOM 0 H ILE A 23 4.036 5.538 -4.221 1.00 8.32 H new ATOM 0 HA ILE A 23 2.718 3.390 -3.181 1.00 9.92 H new ATOM 0 HB ILE A 23 2.191 6.281 -2.865 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.251 5.666 -1.933 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.100 5.941 -0.640 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.756 5.642 -1.003 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.117 5.118 -2.579 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.899 3.939 -1.499 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.504 3.986 -0.163 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.805 3.497 -0.365 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.974 3.217 -1.678 1.00 12.30 H new ATOM 372 N GLU A 24 0.769 4.916 -5.424 1.00 9.54 N ATOM 373 CA GLU A 24 -0.312 4.658 -6.392 1.00 11.81 C ATOM 374 C GLU A 24 -0.078 3.396 -7.215 1.00 11.14 C ATOM 375 O GLU A 24 -1.023 2.663 -7.456 1.00 10.62 O ATOM 376 CB GLU A 24 -0.569 5.867 -7.258 1.00 19.24 C ATOM 377 CG GLU A 24 -1.669 5.645 -8.252 1.00 27.76 C ATOM 378 CD GLU A 24 -1.986 6.802 -9.207 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.151 7.164 -10.067 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.130 7.328 -9.126 1.00 36.51 O ATOM 0 H GLU A 24 1.161 5.853 -5.522 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.217 4.470 -5.815 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.825 6.715 -6.623 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.346 6.130 -7.788 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.413 4.771 -8.851 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.578 5.400 -7.703 1.00 27.76 H new ATOM 387 N ASN A 25 1.190 3.128 -7.603 1.00 9.43 N ATOM 388 CA ASN A 25 1.561 1.874 -8.314 1.00 10.96 C ATOM 389 C ASN A 25 1.191 0.599 -7.484 1.00 9.68 C ATOM 390 O ASN A 25 0.670 -0.367 -8.029 1.00 9.33 O ATOM 391 CB ASN A 25 3.079 1.779 -8.733 1.00 16.78 C ATOM 392 CG ASN A 25 3.577 2.622 -9.808 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.735 3.013 -9.737 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.853 2.977 -10.842 1.00 24.70 N ATOM 0 H ASN A 25 1.974 3.759 -7.438 1.00 9.43 H new ATOM 0 HA ASN A 25 0.972 1.914 -9.231 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.677 1.992 -7.847 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.278 0.744 -9.010 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.257 3.568 -11.568 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.886 2.662 -10.920 1.00 24.70 H new ATOM 401 N VAL A 26 1.583 0.619 -6.195 1.00 6.52 N ATOM 402 CA VAL A 26 1.284 -0.491 -5.290 1.00 5.53 C ATOM 403 C VAL A 26 -0.212 -0.669 -5.145 1.00 4.42 C ATOM 404 O VAL A 26 -0.749 -1.800 -5.073 1.00 3.40 O ATOM 405 CB VAL A 26 1.939 -0.287 -3.883 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.759 -1.506 -2.970 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.395 -0.228 -4.169 1.00 8.12 C ATOM 0 H VAL A 26 2.102 1.386 -5.767 1.00 6.52 H new ATOM 0 HA VAL A 26 1.711 -1.392 -5.729 1.00 5.53 H new ATOM 0 HB VAL A 26 1.502 0.584 -3.395 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.232 -1.312 -2.007 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.696 -1.695 -2.821 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.221 -2.378 -3.432 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.943 -0.086 -3.238 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.712 -1.160 -4.638 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.600 0.605 -4.842 1.00 8.12 H new ATOM 417 N LYS A 27 -0.972 0.447 -5.058 1.00 2.64 N ATOM 418 CA LYS A 27 -2.448 0.260 -4.936 1.00 4.14 C ATOM 419 C LYS A 27 -3.175 -0.466 -6.108 1.00 5.58 C ATOM 420 O LYS A 27 -4.227 -1.101 -5.991 1.00 4.11 O ATOM 421 CB LYS A 27 -3.185 1.619 -4.648 1.00 3.97 C ATOM 422 CG LYS A 27 -2.592 2.201 -3.316 1.00 7.45 C ATOM 423 CD LYS A 27 -3.078 3.618 -3.145 1.00 9.02 C ATOM 424 CE LYS A 27 -2.747 4.260 -1.781 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.124 5.722 -1.623 1.00 15.47 N ATOM 0 H LYS A 27 -0.634 1.409 -5.068 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.518 -0.422 -4.089 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.037 2.318 -5.471 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.259 1.461 -4.553 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.901 1.591 -2.467 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.503 2.177 -3.346 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.645 4.233 -3.934 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.159 3.635 -3.285 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.252 3.689 -1.001 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.676 4.161 -1.606 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.873 6.044 -0.667 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.610 6.291 -2.326 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.148 5.834 -1.768 1.00 15.47 H new ATOM 439 N ALA A 28 -2.624 -0.287 -7.283 1.00 6.61 N ATOM 440 CA ALA A 28 -3.064 -0.903 -8.498 1.00 7.74 C ATOM 441 C ALA A 28 -2.739 -2.393 -8.449 1.00 9.17 C ATOM 442 O ALA A 28 -3.569 -3.205 -8.933 1.00 11.45 O ATOM 443 CB ALA A 28 -2.303 -0.300 -9.703 1.00 7.68 C ATOM 0 H ALA A 28 -1.818 0.323 -7.418 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.136 -0.737 -8.606 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.644 -0.775 -10.623 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.495 0.772 -9.755 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.234 -0.472 -9.581 1.00 7.68 H new ATOM 449 N LYS A 29 -1.583 -2.852 -7.871 1.00 8.96 N ATOM 450 CA LYS A 29 -1.340 -4.229 -7.569 1.00 7.90 C ATOM 451 C LYS A 29 -2.350 -4.884 -6.560 1.00 6.92 C ATOM 452 O LYS A 29 -2.853 -5.965 -6.720 1.00 6.87 O ATOM 453 CB LYS A 29 0.153 -4.410 -7.268 1.00 10.28 C ATOM 454 CG LYS A 29 0.619 -5.893 -7.181 1.00 14.94 C ATOM 455 CD LYS A 29 2.207 -5.861 -7.274 1.00 19.69 C ATOM 456 CE LYS A 29 2.799 -5.429 -8.689 1.00 22.63 C ATOM 457 NZ LYS A 29 4.276 -5.456 -8.741 1.00 24.98 N ATOM 0 H LYS A 29 -0.810 -2.238 -7.614 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.565 -4.829 -8.450 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.731 -3.906 -8.043 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.383 -3.914 -6.325 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.292 -6.350 -6.247 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.193 -6.484 -7.992 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.585 -5.175 -6.516 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.589 -6.851 -7.026 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.404 -6.093 -9.458 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.453 -4.423 -8.928 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.622 -4.608 -9.234 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.657 -5.474 -7.774 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.590 -6.305 -9.252 1.00 24.98 H new ATOM 471 N ILE A 30 -2.753 -4.176 -5.515 1.00 4.57 N ATOM 472 CA ILE A 30 -3.710 -4.698 -4.551 1.00 5.58 C ATOM 473 C ILE A 30 -5.097 -4.780 -5.173 1.00 7.26 C ATOM 474 O ILE A 30 -5.894 -5.656 -4.838 1.00 9.46 O ATOM 475 CB ILE A 30 -3.756 -3.788 -3.267 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.393 -3.665 -2.617 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.829 -4.344 -2.287 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.339 -2.563 -1.603 1.00 2.00 C ATOM 0 H ILE A 30 -2.429 -3.230 -5.312 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.390 -5.699 -4.261 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.039 -2.776 -3.555 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.136 -4.609 -2.137 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.642 -3.484 -3.386 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.866 -3.718 -1.395 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.804 -4.340 -2.774 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.569 -5.364 -2.004 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.341 -2.518 -1.167 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.568 -1.613 -2.086 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.069 -2.756 -0.817 1.00 2.00 H new ATOM 490 N GLN A 31 -5.392 -3.987 -6.167 1.00 7.06 N ATOM 491 CA GLN A 31 -6.520 -4.191 -7.061 1.00 8.67 C ATOM 492 C GLN A 31 -6.610 -5.459 -7.852 1.00 10.90 C ATOM 493 O GLN A 31 -7.625 -6.059 -8.039 1.00 9.63 O ATOM 494 CB GLN A 31 -6.763 -3.032 -8.003 1.00 9.12 C ATOM 495 CG GLN A 31 -8.089 -3.001 -8.723 1.00 10.76 C ATOM 496 CD GLN A 31 -8.389 -1.692 -9.444 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.429 -0.977 -9.763 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.679 -1.370 -9.720 1.00 14.76 N ATOM 0 H GLN A 31 -4.845 -3.156 -6.391 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.302 -4.275 -6.306 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.664 -2.107 -7.435 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.971 -3.032 -8.752 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.113 -3.814 -9.449 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.884 -3.194 -8.002 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.433 -1.995 -9.435 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.894 -0.503 -10.213 1.00 14.76 H new ATOM 507 N ASP A 32 -5.477 -5.923 -8.408 1.00 10.93 N ATOM 508 CA ASP A 32 -5.315 -7.173 -9.016 1.00 14.01 C ATOM 509 C ASP A 32 -5.554 -8.334 -8.079 1.00 14.04 C ATOM 510 O ASP A 32 -6.139 -9.350 -8.420 1.00 13.39 O ATOM 511 CB ASP A 32 -3.904 -7.240 -9.707 1.00 18.01 C ATOM 512 CG ASP A 32 -3.703 -8.354 -10.669 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.547 -8.468 -11.604 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.814 -9.214 -10.473 1.00 26.29 O ATOM 0 H ASP A 32 -4.621 -5.369 -8.424 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.087 -7.275 -9.778 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.732 -6.299 -10.230 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.144 -7.316 -8.930 1.00 18.01 H new ATOM 519 N LYS A 33 -5.273 -8.195 -6.718 1.00 14.22 N ATOM 520 CA LYS A 33 -5.433 -9.250 -5.753 1.00 14.00 C ATOM 521 C LYS A 33 -6.805 -9.218 -5.057 1.00 12.37 C ATOM 522 O LYS A 33 -7.519 -10.213 -5.067 1.00 12.17 O ATOM 523 CB LYS A 33 -4.294 -9.238 -4.772 1.00 18.62 C ATOM 524 CG LYS A 33 -2.952 -9.061 -5.429 1.00 24.00 C ATOM 525 CD LYS A 33 -1.731 -9.255 -4.534 1.00 27.61 C ATOM 526 CE LYS A 33 -0.312 -9.325 -5.236 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.310 -10.456 -6.151 1.00 30.06 N ATOM 0 H LYS A 33 -4.931 -7.324 -6.311 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.405 -10.197 -6.292 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.449 -8.433 -4.054 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.296 -10.172 -4.210 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.882 -9.763 -6.260 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.909 -8.058 -5.854 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.709 -8.438 -3.813 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.872 -10.176 -3.968 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.109 -8.400 -5.776 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.475 -9.438 -4.491 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.665 -10.655 -6.454 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.701 -11.292 -5.671 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.892 -10.231 -6.983 1.00 30.06 H new ATOM 541 N GLU A 34 -7.195 -8.037 -4.559 1.00 10.11 N ATOM 542 CA GLU A 34 -8.397 -7.821 -3.771 1.00 10.07 C ATOM 543 C GLU A 34 -9.572 -7.037 -4.493 1.00 9.32 C ATOM 544 O GLU A 34 -10.673 -6.859 -3.945 1.00 11.61 O ATOM 545 CB GLU A 34 -7.959 -7.043 -2.549 1.00 14.77 C ATOM 546 CG GLU A 34 -6.969 -7.727 -1.668 1.00 18.75 C ATOM 547 CD GLU A 34 -7.290 -9.130 -1.286 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.410 -9.310 -0.765 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.504 -10.078 -1.507 1.00 25.19 O ATOM 0 H GLU A 34 -6.658 -7.182 -4.703 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.825 -8.800 -3.555 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.532 -6.096 -2.878 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.842 -6.806 -1.956 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.002 -7.721 -2.170 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.858 -7.140 -0.756 1.00 18.75 H new ATOM 556 N GLY A 35 -9.320 -6.469 -5.662 1.00 7.22 N ATOM 557 CA GLY A 35 -10.380 -5.844 -6.490 1.00 6.29 C ATOM 558 C GLY A 35 -10.899 -4.445 -6.155 1.00 6.93 C ATOM 559 O GLY A 35 -11.771 -3.909 -6.793 1.00 7.41 O ATOM 0 H GLY A 35 -8.389 -6.420 -6.075 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.012 -5.814 -7.516 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.237 -6.517 -6.478 1.00 6.29 H new ATOM 563 N ILE A 36 -10.281 -3.796 -5.132 1.00 5.86 N ATOM 564 CA ILE A 36 -10.724 -2.571 -4.482 1.00 6.07 C ATOM 565 C ILE A 36 -10.103 -1.452 -5.344 1.00 6.36 C ATOM 566 O ILE A 36 -8.880 -1.485 -5.543 1.00 6.18 O ATOM 567 CB ILE A 36 -10.189 -2.475 -3.044 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.680 -3.661 -2.165 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.698 -1.105 -2.451 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.804 -3.926 -0.927 1.00 9.49 C ATOM 0 H ILE A 36 -9.413 -4.148 -4.729 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.810 -2.516 -4.410 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.100 -2.523 -3.050 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.701 -3.460 -1.839 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.712 -4.564 -2.775 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.340 -0.996 -1.427 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.319 -0.283 -3.058 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.788 -1.088 -2.457 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.212 -4.767 -0.366 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.788 -4.159 -1.244 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.792 -3.039 -0.293 1.00 9.49 H new ATOM 582 N PRO A 37 -10.840 -0.423 -5.762 1.00 8.65 N ATOM 583 CA PRO A 37 -10.299 0.812 -6.443 1.00 9.18 C ATOM 584 C PRO A 37 -9.220 1.593 -5.688 1.00 9.85 C ATOM 585 O PRO A 37 -9.414 1.896 -4.498 1.00 8.51 O ATOM 586 CB PRO A 37 -11.610 1.639 -6.711 1.00 11.42 C ATOM 587 CG PRO A 37 -12.651 0.613 -6.953 1.00 9.27 C ATOM 588 CD PRO A 37 -12.297 -0.482 -5.933 1.00 8.33 C ATOM 0 HA PRO A 37 -9.734 0.559 -7.340 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.864 2.269 -5.858 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.495 2.298 -7.571 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.654 1.008 -6.790 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.619 0.238 -7.976 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.808 -0.312 -4.985 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.608 -1.463 -6.291 1.00 8.33 H new ATOM 596 N PRO A 38 -8.105 2.007 -6.355 1.00 8.71 N ATOM 597 CA PRO A 38 -7.087 2.860 -5.732 1.00 9.08 C ATOM 598 C PRO A 38 -7.530 4.253 -5.213 1.00 9.28 C ATOM 599 O PRO A 38 -6.879 4.762 -4.325 1.00 6.50 O ATOM 600 CB PRO A 38 -5.992 2.929 -6.850 1.00 10.31 C ATOM 601 CG PRO A 38 -6.002 1.485 -7.431 1.00 10.81 C ATOM 602 CD PRO A 38 -7.486 1.123 -7.389 1.00 12.00 C ATOM 0 HA PRO A 38 -6.756 2.435 -4.784 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.235 3.672 -7.609 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.016 3.195 -6.444 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.605 1.453 -8.446 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.400 0.802 -6.831 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.952 1.278 -8.362 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.623 0.072 -7.134 1.00 12.00 H new ATOM 610 N ASP A 39 -8.661 4.779 -5.717 1.00 11.20 N ATOM 611 CA ASP A 39 -9.358 5.890 -5.176 1.00 14.96 C ATOM 612 C ASP A 39 -9.723 5.689 -3.763 1.00 13.99 C ATOM 613 O ASP A 39 -9.705 6.632 -2.975 1.00 13.75 O ATOM 614 CB ASP A 39 -10.699 5.987 -5.942 1.00 24.16 C ATOM 615 CG ASP A 39 -10.490 6.588 -7.290 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.979 7.704 -7.407 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.899 5.873 -8.255 1.00 35.55 O ATOM 0 H ASP A 39 -9.110 4.401 -6.552 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.719 6.769 -5.261 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.138 4.995 -6.044 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.406 6.592 -5.374 1.00 24.16 H new ATOM 622 N GLN A 40 -10.024 4.397 -3.383 1.00 11.60 N ATOM 623 CA GLN A 40 -10.517 4.054 -2.078 1.00 10.76 C ATOM 624 C GLN A 40 -9.451 3.465 -1.139 1.00 8.01 C ATOM 625 O GLN A 40 -9.666 3.303 0.065 1.00 8.96 O ATOM 626 CB GLN A 40 -11.710 3.015 -2.150 1.00 11.14 C ATOM 627 CG GLN A 40 -13.017 3.719 -2.769 1.00 14.85 C ATOM 628 CD GLN A 40 -14.163 2.736 -2.906 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.929 1.561 -3.241 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.421 3.171 -2.710 1.00 18.16 N ATOM 0 H GLN A 40 -9.917 3.595 -4.004 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.854 5.007 -1.669 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.422 2.161 -2.763 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.931 2.633 -1.153 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.322 4.549 -2.131 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.778 4.139 -3.746 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.589 4.139 -2.436 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.207 2.533 -2.836 1.00 18.16 H new ATOM 639 N GLN A 41 -8.246 3.144 -1.655 1.00 6.52 N ATOM 640 CA GLN A 41 -7.223 2.502 -0.909 1.00 3.87 C ATOM 641 C GLN A 41 -6.321 3.452 -0.124 1.00 4.79 C ATOM 642 O GLN A 41 -5.928 4.504 -0.660 1.00 6.34 O ATOM 643 CB GLN A 41 -6.355 1.561 -1.742 1.00 4.20 C ATOM 644 CG GLN A 41 -7.079 0.347 -2.304 1.00 3.20 C ATOM 645 CD GLN A 41 -6.097 -0.503 -3.015 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.983 -0.726 -2.569 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.417 -1.001 -4.217 1.00 7.13 N ATOM 0 H GLN A 41 -7.984 3.341 -2.621 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.789 1.910 -0.190 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.926 2.125 -2.570 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.524 1.217 -1.126 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.554 -0.216 -1.500 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.871 0.660 -2.985 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.342 -0.828 -4.611 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.736 -1.553 -4.738 1.00 7.13 H new ATOM 656 N ARG A 42 -6.051 3.141 1.167 1.00 5.73 N ATOM 657 CA ARG A 42 -5.001 3.777 1.893 1.00 6.97 C ATOM 658 C ARG A 42 -4.051 2.779 2.542 1.00 7.15 C ATOM 659 O ARG A 42 -4.377 1.723 2.973 1.00 7.33 O ATOM 660 CB ARG A 42 -5.534 4.540 3.083 1.00 13.23 C ATOM 661 CG ARG A 42 -6.258 5.874 2.693 1.00 21.27 C ATOM 662 CD ARG A 42 -6.849 6.601 3.922 1.00 26.14 C ATOM 663 NE ARG A 42 -7.084 8.033 3.530 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.585 8.983 4.315 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.047 8.782 5.565 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.673 10.259 3.889 1.00 36.39 N ATOM 0 H ARG A 42 -6.568 2.444 1.703 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.510 4.406 1.150 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.230 3.904 3.631 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.709 4.767 3.759 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.552 6.534 2.188 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.056 5.658 1.983 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.782 6.131 4.234 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.164 6.542 4.768 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.837 8.300 2.577 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.027 7.847 5.972 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.417 9.565 6.104 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.353 10.507 2.953 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.060 10.976 4.503 1.00 36.39 H new ATOM 680 N LEU A 43 -2.776 3.235 2.689 1.00 4.65 N ATOM 681 CA LEU A 43 -1.792 2.446 3.284 1.00 3.51 C ATOM 682 C LEU A 43 -1.245 3.286 4.425 1.00 5.56 C ATOM 683 O LEU A 43 -0.965 4.477 4.246 1.00 4.19 O ATOM 684 CB LEU A 43 -0.633 2.079 2.261 1.00 3.74 C ATOM 685 CG LEU A 43 -0.983 1.320 0.884 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.343 1.215 0.132 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.666 -0.091 1.071 1.00 6.41 C ATOM 0 H LEU A 43 -2.458 4.155 2.385 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.203 1.496 3.626 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.126 3.008 1.999 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.088 1.462 2.797 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.733 1.885 0.331 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.183 0.707 -0.819 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.737 2.214 -0.052 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.057 0.648 0.730 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.867 -0.530 0.094 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.000 -0.746 1.634 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.603 0.028 1.615 1.00 6.41 H new ATOM 699 N ILE A 44 -0.993 2.701 5.627 1.00 4.58 N ATOM 700 CA ILE A 44 -0.327 3.347 6.715 1.00 5.55 C ATOM 701 C ILE A 44 0.888 2.537 6.988 1.00 5.46 C ATOM 702 O ILE A 44 0.850 1.303 6.923 1.00 6.04 O ATOM 703 CB ILE A 44 -1.256 3.547 7.924 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.594 4.298 7.537 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.553 4.391 9.054 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.570 4.441 8.636 1.00 13.90 C ATOM 0 H ILE A 44 -1.268 1.742 5.839 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.031 4.367 6.469 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.489 2.544 8.282 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.341 5.291 7.165 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.070 3.761 6.716 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.236 4.514 9.894 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.345 3.873 9.390 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.281 5.371 8.661 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.452 4.968 8.273 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.860 3.454 8.996 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.119 5.007 9.451 1.00 13.90 H new ATOM 718 N PHE A 45 2.053 3.177 7.291 1.00 6.75 N ATOM 719 CA PHE A 45 3.251 2.418 7.585 1.00 4.70 C ATOM 720 C PHE A 45 4.130 3.447 8.260 1.00 6.34 C ATOM 721 O PHE A 45 4.198 4.590 7.863 1.00 5.45 O ATOM 722 CB PHE A 45 3.917 1.904 6.252 1.00 5.51 C ATOM 723 CG PHE A 45 5.280 1.314 6.512 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.393 0.310 7.482 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.436 1.785 5.920 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.666 -0.228 7.795 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.723 1.335 6.250 1.00 6.64 C ATOM 728 CZ PHE A 45 7.809 0.261 7.160 1.00 6.84 C ATOM 0 H PHE A 45 2.164 4.190 7.332 1.00 6.75 H new ATOM 0 HA PHE A 45 3.073 1.531 8.193 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.276 1.154 5.789 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.004 2.729 5.545 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.512 -0.053 7.990 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.343 2.545 5.158 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.752 -1.018 8.526 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.607 1.790 5.827 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.769 -0.188 7.368 1.00 6.84 H new ATOM 738 N ALA A 46 4.678 3.053 9.360 1.00 6.53 N ATOM 739 CA ALA A 46 5.663 3.822 10.152 1.00 7.15 C ATOM 740 C ALA A 46 5.100 5.018 10.936 1.00 9.00 C ATOM 741 O ALA A 46 5.693 6.035 11.225 1.00 11.15 O ATOM 742 CB ALA A 46 6.973 4.169 9.445 1.00 8.99 C ATOM 0 H ALA A 46 4.462 2.148 9.777 1.00 6.53 H new ATOM 0 HA ALA A 46 5.932 3.077 10.901 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.614 4.732 10.123 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.479 3.251 9.145 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.761 4.772 8.562 1.00 8.99 H new ATOM 748 N GLY A 47 3.827 4.905 11.280 1.00 9.35 N ATOM 749 CA GLY A 47 2.970 6.010 11.809 1.00 11.68 C ATOM 750 C GLY A 47 2.602 7.050 10.821 1.00 11.14 C ATOM 751 O GLY A 47 2.133 8.120 11.226 1.00 13.93 O ATOM 0 H GLY A 47 3.324 4.021 11.205 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.056 5.577 12.215 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.492 6.488 12.638 1.00 11.68 H new ATOM 755 N LYS A 48 2.755 6.720 9.556 1.00 10.47 N ATOM 756 CA LYS A 48 2.521 7.643 8.432 1.00 8.82 C ATOM 757 C LYS A 48 1.551 7.083 7.426 1.00 7.68 C ATOM 758 O LYS A 48 1.766 5.993 6.956 1.00 6.47 O ATOM 759 CB LYS A 48 3.904 7.884 7.708 1.00 9.74 C ATOM 760 CG LYS A 48 4.898 8.594 8.656 1.00 14.14 C ATOM 761 CD LYS A 48 6.207 8.942 7.995 1.00 16.32 C ATOM 762 CE LYS A 48 7.182 9.492 9.051 1.00 20.04 C ATOM 763 NZ LYS A 48 8.477 9.787 8.517 1.00 23.92 N ATOM 0 H LYS A 48 3.050 5.790 9.260 1.00 10.47 H new ATOM 0 HA LYS A 48 2.096 8.565 8.828 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.321 6.931 7.382 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.752 8.488 6.813 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.438 9.506 9.037 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.092 7.952 9.515 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.632 8.059 7.517 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.046 9.683 7.212 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.761 10.397 9.490 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.284 8.765 9.857 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.089 10.153 9.274 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.895 8.921 8.122 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.389 10.502 7.767 1.00 23.92 H new ATOM 777 N GLN A 49 0.450 7.833 7.054 1.00 8.89 N ATOM 778 CA GLN A 49 -0.395 7.532 5.892 1.00 7.18 C ATOM 779 C GLN A 49 0.374 7.879 4.610 1.00 8.23 C ATOM 780 O GLN A 49 0.648 9.024 4.237 1.00 9.70 O ATOM 781 CB GLN A 49 -1.671 8.364 5.957 1.00 11.67 C ATOM 782 CG GLN A 49 -2.702 7.769 4.956 1.00 15.82 C ATOM 783 CD GLN A 49 -3.989 8.524 5.112 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.688 8.270 6.077 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.362 9.496 4.268 1.00 20.67 N ATOM 0 H GLN A 49 0.146 8.659 7.570 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.655 6.473 5.893 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.077 8.355 6.968 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.458 9.404 5.708 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.333 7.853 3.934 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.856 6.708 5.153 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.784 9.717 3.457 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.224 10.015 4.437 1.00 20.67 H new ATOM 794 N LEU A 50 0.790 6.880 3.832 1.00 6.51 N ATOM 795 CA LEU A 50 1.591 7.042 2.593 1.00 7.41 C ATOM 796 C LEU A 50 0.739 7.801 1.536 1.00 8.27 C ATOM 797 O LEU A 50 -0.381 7.447 1.249 1.00 8.34 O ATOM 798 CB LEU A 50 2.148 5.720 2.051 1.00 7.13 C ATOM 799 CG LEU A 50 2.697 4.718 3.099 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.440 3.533 2.493 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.625 5.381 4.099 1.00 9.11 C ATOM 0 H LEU A 50 0.580 5.904 4.042 1.00 6.51 H new ATOM 0 HA LEU A 50 2.475 7.632 2.835 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.359 5.224 1.486 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.948 5.950 1.347 1.00 7.13 H new ATOM 0 HG LEU A 50 1.800 4.350 3.597 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.793 2.879 3.290 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.768 2.978 1.839 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.292 3.894 1.916 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.983 4.638 4.812 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.474 5.818 3.573 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.086 6.164 4.632 1.00 9.11 H new ATOM 813 N GLU A 51 1.263 8.864 0.951 1.00 9.43 N ATOM 814 CA GLU A 51 0.706 9.730 -0.071 1.00 11.90 C ATOM 815 C GLU A 51 1.074 9.199 -1.429 1.00 11.49 C ATOM 816 O GLU A 51 2.128 8.587 -1.550 1.00 9.88 O ATOM 817 CB GLU A 51 1.341 11.157 0.105 1.00 16.56 C ATOM 818 CG GLU A 51 1.157 11.793 1.522 1.00 26.06 C ATOM 819 CD GLU A 51 1.556 13.258 1.469 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.752 13.497 1.115 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.740 14.164 1.708 1.00 32.13 O ATOM 0 H GLU A 51 2.198 9.176 1.213 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.379 9.774 0.020 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.407 11.093 -0.112 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.904 11.826 -0.636 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.120 11.698 1.844 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.768 11.264 2.253 1.00 26.06 H new ATOM 828 N ASP A 52 0.224 9.311 -2.476 1.00 12.71 N ATOM 829 CA ASP A 52 0.116 8.552 -3.691 1.00 16.56 C ATOM 830 C ASP A 52 1.202 8.567 -4.670 1.00 15.83 C ATOM 831 O ASP A 52 1.525 7.544 -5.274 1.00 17.21 O ATOM 832 CB ASP A 52 -1.141 9.060 -4.400 1.00 21.05 C ATOM 833 CG ASP A 52 -2.317 8.858 -3.466 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.658 7.665 -3.257 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.940 9.834 -2.973 1.00 28.37 O ATOM 0 H ASP A 52 -0.487 10.042 -2.460 1.00 12.71 H new ATOM 0 HA ASP A 52 0.120 7.517 -3.349 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.034 10.114 -4.657 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.298 8.519 -5.333 1.00 21.05 H new ATOM 840 N GLY A 53 1.774 9.793 -4.889 1.00 15.00 N ATOM 841 CA GLY A 53 2.854 10.038 -5.908 1.00 11.77 C ATOM 842 C GLY A 53 4.292 9.859 -5.442 1.00 11.10 C ATOM 843 O GLY A 53 5.158 10.002 -6.316 1.00 11.25 O ATOM 0 H GLY A 53 1.505 10.631 -4.373 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.684 9.368 -6.751 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.743 11.055 -6.283 1.00 11.77 H new ATOM 847 N ARG A 54 4.523 9.466 -4.166 1.00 8.53 N ATOM 848 CA ARG A 54 5.810 9.175 -3.558 1.00 9.05 C ATOM 849 C ARG A 54 6.230 7.763 -3.883 1.00 8.96 C ATOM 850 O ARG A 54 5.424 6.771 -3.935 1.00 11.60 O ATOM 851 CB ARG A 54 5.571 9.084 -2.052 1.00 7.97 C ATOM 852 CG ARG A 54 5.039 10.333 -1.443 1.00 9.62 C ATOM 853 CD ARG A 54 6.169 11.316 -1.114 1.00 12.20 C ATOM 854 NE ARG A 54 5.546 12.245 -0.043 1.00 18.23 N ATOM 855 CZ ARG A 54 5.866 12.298 1.216 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.985 11.703 1.684 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.118 13.001 2.079 1.00 23.38 N ATOM 0 H ARG A 54 3.755 9.341 -3.506 1.00 8.53 H new ATOM 0 HA ARG A 54 6.529 9.924 -3.889 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.873 8.271 -1.855 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.509 8.825 -1.561 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.333 10.803 -2.128 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.488 10.091 -0.534 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.050 10.800 -0.733 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.483 11.875 -1.995 1.00 12.20 H new ATOM 0 HE ARG A 54 4.811 12.879 -0.357 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.600 11.199 1.045 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.215 11.758 2.676 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.291 13.499 1.749 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.376 13.038 3.065 1.00 23.38 H new ATOM 871 N THR A 55 7.530 7.597 -4.068 1.00 9.05 N ATOM 872 CA THR A 55 8.171 6.288 -4.221 1.00 9.03 C ATOM 873 C THR A 55 8.232 5.555 -2.905 1.00 8.15 C ATOM 874 O THR A 55 8.184 6.118 -1.835 1.00 5.91 O ATOM 875 CB THR A 55 9.593 6.224 -4.807 1.00 11.15 C ATOM 876 OG1 THR A 55 10.383 7.243 -4.183 1.00 11.95 O ATOM 877 CG2 THR A 55 9.604 6.613 -6.328 1.00 11.71 C ATOM 0 H THR A 55 8.185 8.377 -4.118 1.00 9.05 H new ATOM 0 HA THR A 55 7.515 5.833 -4.964 1.00 9.03 H new ATOM 0 HB THR A 55 9.963 5.210 -4.653 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.268 6.883 -3.965 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.623 6.557 -6.710 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.970 5.923 -6.885 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.227 7.629 -6.446 1.00 11.71 H new ATOM 885 N LEU A 56 8.424 4.184 -2.979 1.00 6.91 N ATOM 886 CA LEU A 56 8.703 3.393 -1.779 1.00 8.29 C ATOM 887 C LEU A 56 10.073 3.652 -1.156 1.00 8.05 C ATOM 888 O LEU A 56 10.158 3.607 0.068 1.00 10.17 O ATOM 889 CB LEU A 56 8.483 1.871 -1.996 1.00 6.60 C ATOM 890 CG LEU A 56 7.035 1.271 -2.050 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.210 2.013 -3.070 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.192 -0.127 -2.562 1.00 8.64 C ATOM 0 H LEU A 56 8.386 3.645 -3.844 1.00 6.91 H new ATOM 0 HA LEU A 56 7.965 3.746 -1.059 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.975 1.606 -2.932 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.015 1.353 -1.198 1.00 6.60 H new ATOM 0 HG LEU A 56 6.557 1.330 -1.072 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.206 1.591 -3.102 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.152 3.066 -2.795 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.675 1.919 -4.052 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.214 -0.604 -2.624 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.647 -0.103 -3.552 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.830 -0.694 -1.883 1.00 8.64 H new ATOM 904 N SER A 57 11.161 4.024 -1.930 1.00 8.92 N ATOM 905 CA SER A 57 12.509 4.519 -1.536 1.00 9.00 C ATOM 906 C SER A 57 12.414 5.780 -0.645 1.00 9.44 C ATOM 907 O SER A 57 13.228 5.878 0.310 1.00 10.91 O ATOM 908 CB SER A 57 13.416 4.835 -2.783 1.00 10.32 C ATOM 909 OG SER A 57 12.948 5.926 -3.589 1.00 13.59 O ATOM 0 H SER A 57 11.090 3.973 -2.946 1.00 8.92 H new ATOM 0 HA SER A 57 12.970 3.711 -0.968 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.425 5.060 -2.437 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.484 3.942 -3.404 1.00 10.32 H new ATOM 0 HG SER A 57 13.561 6.064 -4.341 1.00 13.59 H new ATOM 915 N ASP A 58 11.434 6.725 -0.852 1.00 9.11 N ATOM 916 CA ASP A 58 11.198 7.954 -0.080 1.00 7.91 C ATOM 917 C ASP A 58 10.882 7.599 1.372 1.00 9.12 C ATOM 918 O ASP A 58 11.487 8.211 2.283 1.00 8.61 O ATOM 919 CB ASP A 58 10.122 8.904 -0.750 1.00 8.41 C ATOM 920 CG ASP A 58 10.137 10.254 -0.121 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.157 10.998 -0.292 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.214 10.684 0.609 1.00 10.05 O ATOM 0 H ASP A 58 10.760 6.623 -1.611 1.00 9.11 H new ATOM 0 HA ASP A 58 12.114 8.545 -0.083 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.325 8.994 -1.817 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.130 8.463 -0.650 1.00 8.41 H new ATOM 927 N TYR A 59 10.064 6.578 1.619 1.00 7.97 N ATOM 928 CA TYR A 59 9.591 6.104 2.907 1.00 8.45 C ATOM 929 C TYR A 59 10.530 4.999 3.404 1.00 10.98 C ATOM 930 O TYR A 59 10.424 4.487 4.525 1.00 12.95 O ATOM 931 CB TYR A 59 8.227 5.464 2.833 1.00 7.94 C ATOM 932 CG TYR A 59 7.091 6.462 2.676 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.736 7.334 3.749 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.415 6.633 1.418 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.808 8.303 3.610 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.434 7.589 1.254 1.00 6.52 C ATOM 937 CZ TYR A 59 5.138 8.403 2.362 1.00 6.76 C ATOM 938 OH TYR A 59 4.080 9.326 2.228 1.00 7.63 O ATOM 0 H TYR A 59 9.686 6.017 0.855 1.00 7.97 H new ATOM 0 HA TYR A 59 9.555 6.976 3.559 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.207 4.769 1.994 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.061 4.877 3.737 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.227 7.214 4.704 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.681 6.000 0.584 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.582 8.980 4.421 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.915 7.707 0.314 1.00 6.52 H new ATOM 0 HH TYR A 59 4.359 10.061 1.643 1.00 7.63 H new ATOM 948 N ASN A 60 11.599 4.613 2.627 1.00 12.38 N ATOM 949 CA ASN A 60 12.676 3.681 2.991 1.00 13.94 C ATOM 950 C ASN A 60 12.285 2.220 3.186 1.00 14.16 C ATOM 951 O ASN A 60 12.902 1.481 3.912 1.00 14.26 O ATOM 952 CB ASN A 60 13.464 4.127 4.231 1.00 19.23 C ATOM 953 CG ASN A 60 14.180 5.388 3.894 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.987 5.351 2.949 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.867 6.514 4.621 1.00 24.09 N ATOM 0 H ASN A 60 11.719 4.976 1.681 1.00 12.38 H new ATOM 0 HA ASN A 60 13.296 3.725 2.095 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.791 4.285 5.074 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.173 3.355 4.530 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.310 7.405 4.397 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.192 6.457 5.383 1.00 24.09 H new ATOM 962 N ILE A 61 11.178 1.780 2.526 1.00 11.08 N ATOM 963 CA ILE A 61 10.608 0.450 2.692 1.00 11.78 C ATOM 964 C ILE A 61 11.597 -0.635 2.350 1.00 13.74 C ATOM 965 O ILE A 61 12.300 -0.590 1.322 1.00 14.60 O ATOM 966 CB ILE A 61 9.189 0.398 2.009 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.336 1.612 2.616 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.566 -0.985 2.091 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.986 1.680 1.907 1.00 11.42 C ATOM 0 H ILE A 61 10.665 2.359 1.861 1.00 11.08 H new ATOM 0 HA ILE A 61 10.409 0.233 3.741 1.00 11.78 H new ATOM 0 HB ILE A 61 9.241 0.548 0.931 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.191 1.471 3.687 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.875 2.551 2.488 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.589 -0.973 1.608 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.211 -1.705 1.588 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.450 -1.270 3.137 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.401 2.504 2.316 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.143 1.841 0.840 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.448 0.744 2.058 1.00 11.42 H new ATOM 981 N GLN A 62 11.555 -1.730 3.164 1.00 13.97 N ATOM 982 CA GLN A 62 12.530 -2.839 3.103 1.00 15.52 C ATOM 983 C GLN A 62 11.858 -4.112 2.661 1.00 13.94 C ATOM 984 O GLN A 62 10.646 -4.337 2.580 1.00 12.15 O ATOM 985 CB GLN A 62 13.235 -3.026 4.477 1.00 19.53 C ATOM 986 CG GLN A 62 14.123 -1.735 4.713 1.00 26.38 C ATOM 987 CD GLN A 62 15.236 -2.109 5.691 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.893 -2.734 6.718 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.508 -1.711 5.438 1.00 32.71 N ATOM 0 H GLN A 62 10.839 -1.860 3.879 1.00 13.97 H new ATOM 0 HA GLN A 62 13.293 -2.588 2.366 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.502 -3.143 5.275 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.852 -3.925 4.476 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.544 -1.383 3.771 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.518 -0.923 5.115 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.722 -1.203 4.580 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.250 -1.919 6.106 1.00 32.71 H new ATOM 998 N LYS A 63 12.729 -5.091 2.425 1.00 11.73 N ATOM 999 CA LYS A 63 12.315 -6.447 2.076 1.00 11.97 C ATOM 1000 C LYS A 63 11.651 -7.153 3.271 1.00 10.41 C ATOM 1001 O LYS A 63 12.188 -7.051 4.359 1.00 9.59 O ATOM 1002 CB LYS A 63 13.478 -7.289 1.599 1.00 13.73 C ATOM 1003 CG LYS A 63 14.735 -7.217 2.530 1.00 16.98 C ATOM 1004 CD LYS A 63 15.928 -8.055 1.939 1.00 20.19 C ATOM 1005 CE LYS A 63 16.554 -7.346 0.727 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.172 -8.367 -0.156 1.00 25.97 N ATOM 0 H LYS A 63 13.740 -4.966 2.470 1.00 11.73 H new ATOM 0 HA LYS A 63 11.595 -6.346 1.264 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.155 -8.327 1.521 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.761 -6.967 0.597 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.042 -6.178 2.652 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.479 -7.592 3.521 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.686 -8.206 2.707 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.572 -9.042 1.643 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.793 -6.786 0.183 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.304 -6.627 1.056 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.600 -7.900 -0.981 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.907 -8.882 0.370 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.443 -9.036 -0.477 1.00 25.97 H new ATOM 1020 N GLU A 64 10.542 -7.844 2.998 1.00 10.04 N ATOM 1021 CA GLU A 64 9.756 -8.552 3.971 1.00 10.94 C ATOM 1022 C GLU A 64 8.943 -7.697 4.949 1.00 9.74 C ATOM 1023 O GLU A 64 8.201 -8.178 5.841 1.00 9.42 O ATOM 1024 CB GLU A 64 10.430 -9.781 4.671 1.00 18.31 C ATOM 1025 CG GLU A 64 10.819 -10.887 3.657 1.00 24.16 C ATOM 1026 CD GLU A 64 11.353 -12.052 4.477 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.462 -12.012 5.113 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.619 -13.066 4.592 1.00 32.61 O ATOM 0 H GLU A 64 10.165 -7.919 2.053 1.00 10.04 H new ATOM 0 HA GLU A 64 9.019 -8.991 3.298 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.320 -9.450 5.206 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.748 -10.194 5.414 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.956 -11.192 3.065 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.574 -10.526 2.958 1.00 24.16 H new ATOM 1035 N SER A 65 8.867 -6.360 4.742 1.00 6.85 N ATOM 1036 CA SER A 65 8.179 -5.348 5.592 1.00 6.90 C ATOM 1037 C SER A 65 6.652 -5.364 5.453 1.00 4.72 C ATOM 1038 O SER A 65 6.109 -5.702 4.428 1.00 3.91 O ATOM 1039 CB SER A 65 8.727 -3.901 5.445 1.00 7.28 C ATOM 1040 OG SER A 65 8.649 -3.161 6.688 1.00 10.56 O ATOM 0 H SER A 65 9.309 -5.930 3.930 1.00 6.85 H new ATOM 0 HA SER A 65 8.422 -5.671 6.604 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.764 -3.938 5.110 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.162 -3.376 4.675 1.00 7.28 H new ATOM 0 HG SER A 65 8.394 -2.233 6.501 1.00 10.56 H new ATOM 1046 N THR A 66 5.964 -4.974 6.550 1.00 4.48 N ATOM 1047 CA THR A 66 4.523 -4.961 6.712 1.00 3.80 C ATOM 1048 C THR A 66 3.910 -3.562 6.557 1.00 4.60 C ATOM 1049 O THR A 66 4.186 -2.714 7.408 1.00 5.33 O ATOM 1050 CB THR A 66 4.005 -5.559 8.004 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.440 -6.899 8.160 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.489 -5.669 7.898 1.00 3.40 C ATOM 0 H THR A 66 6.445 -4.643 7.387 1.00 4.48 H new ATOM 0 HA THR A 66 4.201 -5.608 5.896 1.00 3.80 H new ATOM 0 HB THR A 66 4.354 -4.931 8.823 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.093 -7.260 9.003 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.090 -6.098 8.817 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.062 -4.678 7.745 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.229 -6.310 7.056 1.00 3.40 H new ATOM 1060 N LEU A 67 3.091 -3.354 5.451 1.00 4.17 N ATOM 1061 CA LEU A 67 2.281 -2.206 5.265 1.00 3.85 C ATOM 1062 C LEU A 67 0.838 -2.517 5.705 1.00 3.80 C ATOM 1063 O LEU A 67 0.418 -3.675 5.607 1.00 5.54 O ATOM 1064 CB LEU A 67 2.113 -1.724 3.773 1.00 7.18 C ATOM 1065 CG LEU A 67 3.548 -1.664 3.071 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.452 -1.177 1.603 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.587 -0.824 3.809 1.00 11.66 C ATOM 0 H LEU A 67 3.018 -4.026 4.687 1.00 4.17 H new ATOM 0 HA LEU A 67 2.795 -1.437 5.841 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.458 -2.406 3.230 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.642 -0.742 3.747 1.00 7.18 H new ATOM 0 HG LEU A 67 3.896 -2.696 3.102 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.449 -1.151 1.163 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.822 -1.860 1.034 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.018 -0.177 1.579 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.528 -0.843 3.258 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.234 0.204 3.889 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.743 -1.233 4.807 1.00 11.66 H new ATOM 1079 N HIS A 68 0.060 -1.458 6.164 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.278 -1.658 6.639 1.00 4.17 C ATOM 1081 C HIS A 68 -2.305 -1.136 5.739 1.00 5.32 C ATOM 1082 O HIS A 68 -2.365 0.051 5.409 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.429 -1.092 8.105 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.323 -1.468 9.059 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.798 -0.703 9.206 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.145 -2.560 9.814 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.629 -1.340 10.017 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.135 -2.505 10.470 1.00 16.30 N ATOM 0 H HIS A 68 0.378 -0.489 6.195 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.448 -2.734 6.662 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.487 -0.005 8.053 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.376 -1.442 8.516 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.966 0.202 8.767 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.858 -3.365 9.916 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.604 -0.962 10.287 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.094 -2.088 5.190 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.121 -1.662 4.268 1.00 3.97 C ATOM 1098 C LEU A 69 -5.340 -1.132 5.030 1.00 5.07 C ATOM 1099 O LEU A 69 -5.829 -1.798 5.952 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.628 -2.730 3.187 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.790 -2.368 2.250 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.463 -1.209 1.241 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.308 -3.660 1.440 1.00 9.96 C ATOM 0 H LEU A 69 -3.033 -3.091 5.366 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.617 -0.888 3.689 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.774 -2.992 2.562 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.915 -3.631 3.729 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.579 -2.000 2.906 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.334 -1.014 0.616 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.205 -0.306 1.795 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.623 -1.501 0.611 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.131 -3.373 0.785 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.492 -4.065 0.842 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.652 -4.417 2.144 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.827 0.100 4.579 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.013 0.744 5.091 1.00 6.26 C ATOM 1117 C VAL A 70 -7.865 1.248 3.939 1.00 9.22 C ATOM 1118 O VAL A 70 -7.325 1.495 2.887 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.669 1.916 5.976 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.827 2.541 6.783 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.550 1.525 7.021 1.00 8.54 C ATOM 0 H VAL A 70 -5.367 0.636 3.843 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.558 0.005 5.678 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.343 2.665 5.254 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.449 3.373 7.378 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.594 2.904 6.098 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.257 1.789 7.444 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.320 2.387 7.647 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.906 0.707 7.647 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.651 1.211 6.491 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.170 1.505 4.155 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.034 1.962 3.055 1.00 16.06 C ATOM 1133 C LEU A 71 -10.641 3.301 3.414 1.00 18.09 C ATOM 1134 O LEU A 71 -11.024 3.588 4.573 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.163 0.995 2.654 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.686 -0.387 2.273 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.853 -1.345 1.906 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.627 -0.321 1.191 1.00 19.57 C ATOM 0 H LEU A 71 -9.637 1.407 5.056 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.378 2.027 2.187 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.865 0.909 3.483 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.712 1.422 1.815 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.220 -0.820 3.158 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.451 -2.323 1.641 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.522 -1.447 2.760 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.405 -0.938 1.059 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.303 -1.330 0.937 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.041 0.160 0.305 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.774 0.254 1.551 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.766 4.166 2.414 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.455 5.398 2.518 1.00 25.83 C ATOM 1152 C ARG A 72 -12.912 5.199 1.950 1.00 27.74 C ATOM 1153 O ARG A 72 -13.064 4.909 0.747 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.807 6.570 1.654 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.339 7.927 2.128 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.770 9.163 1.389 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.301 10.389 2.058 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.903 11.676 1.876 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.232 11.952 0.748 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.261 12.714 2.634 1.00 35.02 N ATOM 0 H ARG A 72 -10.369 4.002 1.489 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.422 5.680 3.570 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.721 6.543 1.747 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.041 6.427 0.599 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.424 7.929 2.021 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.123 8.031 3.191 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.680 9.155 1.418 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.061 9.146 0.339 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.052 10.243 2.732 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.042 11.211 0.073 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.912 12.903 0.565 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.885 12.574 3.428 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.910 13.647 2.419 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.964 5.280 2.746 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.282 4.945 2.306 1.00 30.76 C ATOM 1176 C LEU A 73 -16.326 5.891 2.789 1.00 32.18 C ATOM 1177 O LEU A 73 -16.208 6.561 3.806 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.759 3.521 2.726 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.941 2.352 2.027 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.100 1.088 2.762 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.229 2.127 0.548 1.00 29.11 C ATOM 0 H LEU A 73 -13.914 5.583 3.719 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.180 4.997 1.222 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.671 3.420 3.808 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.816 3.412 2.481 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.908 2.697 2.067 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.531 0.303 2.264 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.733 1.211 3.781 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.154 0.812 2.787 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.614 1.306 0.178 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.282 1.880 0.416 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.997 3.034 -0.010 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.505 5.970 2.065 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.441 7.022 2.262 1.00 35.33 C ATOM 1195 C ARG A 74 -18.971 7.190 3.636 1.00 36.22 C ATOM 1196 O ARG A 74 -19.075 8.298 4.176 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.565 7.229 1.186 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.146 7.816 -0.147 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.834 9.329 -0.070 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.056 9.669 -1.293 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.679 10.931 -1.546 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -18.133 11.938 -0.728 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.926 11.255 -2.624 1.00 41.93 N ATOM 0 H ARG A 74 -17.780 5.293 1.354 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.749 7.846 2.090 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.035 6.264 0.998 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.329 7.877 1.616 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.265 7.287 -0.510 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.939 7.651 -0.876 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.754 9.912 -0.022 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.263 9.561 0.829 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.805 8.930 -1.950 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.747 11.720 0.057 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.856 12.903 -0.906 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.627 10.528 -3.275 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.658 12.226 -2.785 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.211 6.074 4.288 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.579 5.926 5.700 1.00 36.07 C ATOM 1219 C GLY A 75 -18.433 5.617 6.678 1.00 36.16 C ATOM 1220 O GLY A 75 -18.574 5.357 7.876 1.00 36.26 O ATOM 0 H GLY A 75 -19.152 5.170 3.819 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.066 6.846 6.024 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.319 5.129 5.778 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.157 5.634 6.224 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.994 5.283 7.094 1.00 36.19 C ATOM 1226 C GLY A 76 -14.629 5.937 6.783 1.00 36.20 C ATOM 1227 O GLY A 76 -14.190 6.807 7.560 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.956 5.567 5.747 1.00 0.00 O ATOM 0 H GLY A 76 -16.901 5.884 5.269 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.258 5.535 8.121 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.862 4.202 7.055 1.00 36.19 H new TER 1232 GLY A 76