USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 617 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 GLN : amide:sc= -1.05 K(o=-1.1,f=-2.4!) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 1.26 (180deg=1.23) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0435 F(o=-1.4!,f=-0.044) USER MOD Single : A 34 LYS NZ :NH3+ 145:sc= 0.467 (180deg=-2.87!) USER MOD Single : A 42 THR OG1 : rot 15:sc= 0.956 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 8:sc= 0.737 USER MOD Single : A 47 SER OG : rot -11:sc= 0.712 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 54 LYS NZ :NH3+ -134:sc= 0.455 (180deg=0.199) USER MOD Single : A 57 MET CE :methyl 150:sc= -1.7 (180deg=-4.73!) USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 1.25 (180deg=0.923) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 MET CE :methyl 139:sc= -2.62 (180deg=-6.9!) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.127 F(o=-1.7!,f=-0.13) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc= 0.0912 X(o=0.091,f=0) USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl -123:sc= -0.84 (180deg=-2.7!) USER MOD Single : A 94 THR OG1 : rot -75:sc= -1.41! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 LYS NZ :NH3+ -159:sc= 0.797 (180deg=0.235) USER MOD Single : A 99 ASN :FLIP amide:sc= -0.0227 F(o=-0.95,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 15.438 -0.816 5.316 1.00 2.19 N ATOM 2 CA LEU A 25 15.655 -1.135 3.886 1.00 2.00 C ATOM 3 C LEU A 25 16.869 -0.380 3.374 1.00 2.03 C ATOM 4 O LEU A 25 17.207 0.681 3.893 1.00 2.16 O ATOM 5 CB LEU A 25 14.431 -0.747 3.033 1.00 1.86 C ATOM 6 CG LEU A 25 13.189 -1.644 3.151 1.00 1.84 C ATOM 7 CD1 LEU A 25 13.535 -3.094 2.863 1.00 2.04 C ATOM 8 CD2 LEU A 25 12.538 -1.511 4.515 1.00 2.35 C ATOM 0 HA LEU A 25 15.812 -2.210 3.802 1.00 2.00 H new ATOM 0 HB2 LEU A 25 14.141 0.270 3.298 1.00 1.86 H new ATOM 0 HB3 LEU A 25 14.738 -0.729 1.987 1.00 1.86 H new ATOM 0 HG LEU A 25 12.471 -1.309 2.403 1.00 1.84 H new ATOM 0 HD11 LEU A 25 12.638 -3.707 2.953 1.00 2.04 H new ATOM 0 HD12 LEU A 25 13.932 -3.179 1.852 1.00 2.04 H new ATOM 0 HD13 LEU A 25 14.283 -3.438 3.577 1.00 2.04 H new ATOM 0 HD21 LEU A 25 11.663 -2.159 4.565 1.00 2.35 H new ATOM 0 HD22 LEU A 25 13.249 -1.802 5.288 1.00 2.35 H new ATOM 0 HD23 LEU A 25 12.234 -0.476 4.674 1.00 2.35 H new ATOM 22 N SER A 26 17.531 -0.923 2.361 1.00 2.05 N ATOM 23 CA SER A 26 18.613 -0.204 1.710 1.00 2.13 C ATOM 24 C SER A 26 18.024 0.891 0.829 1.00 1.83 C ATOM 25 O SER A 26 16.822 0.894 0.566 1.00 1.63 O ATOM 26 CB SER A 26 19.453 -1.146 0.853 1.00 2.37 C ATOM 27 OG SER A 26 19.601 -2.412 1.472 1.00 2.73 O ATOM 0 H SER A 26 17.339 -1.848 1.977 1.00 2.05 H new ATOM 0 HA SER A 26 19.255 0.232 2.475 1.00 2.13 H new ATOM 0 HB2 SER A 26 18.984 -1.269 -0.123 1.00 2.37 H new ATOM 0 HB3 SER A 26 20.435 -0.706 0.681 1.00 2.37 H new ATOM 0 HG SER A 26 20.142 -2.995 0.899 1.00 2.73 H new ATOM 33 N GLU A 27 18.864 1.792 0.352 1.00 1.84 N ATOM 34 CA GLU A 27 18.409 2.892 -0.491 1.00 1.64 C ATOM 35 C GLU A 27 17.756 2.377 -1.769 1.00 1.38 C ATOM 36 O GLU A 27 16.717 2.883 -2.179 1.00 1.18 O ATOM 37 CB GLU A 27 19.570 3.827 -0.834 1.00 1.82 C ATOM 38 CG GLU A 27 19.847 4.877 0.230 1.00 2.09 C ATOM 39 CD GLU A 27 20.000 4.305 1.624 1.00 2.19 C ATOM 40 OE1 GLU A 27 21.005 3.603 1.874 1.00 2.66 O ATOM 41 OE2 GLU A 27 19.121 4.559 2.473 1.00 2.50 O ATOM 0 H GLU A 27 19.868 1.787 0.532 1.00 1.84 H new ATOM 0 HA GLU A 27 17.662 3.451 0.072 1.00 1.64 H new ATOM 0 HB2 GLU A 27 20.470 3.232 -0.987 1.00 1.82 H new ATOM 0 HB3 GLU A 27 19.354 4.328 -1.778 1.00 1.82 H new ATOM 0 HG2 GLU A 27 20.756 5.417 -0.033 1.00 2.09 H new ATOM 0 HG3 GLU A 27 19.034 5.603 0.232 1.00 2.09 H new ATOM 48 N GLU A 28 18.361 1.367 -2.381 1.00 1.45 N ATOM 49 CA GLU A 28 17.798 0.752 -3.580 1.00 1.33 C ATOM 50 C GLU A 28 16.380 0.247 -3.317 1.00 1.15 C ATOM 51 O GLU A 28 15.453 0.546 -4.069 1.00 1.01 O ATOM 52 CB GLU A 28 18.693 -0.400 -4.054 1.00 1.59 C ATOM 53 CG GLU A 28 18.988 -1.427 -2.972 1.00 1.83 C ATOM 54 CD GLU A 28 19.687 -2.654 -3.509 1.00 2.29 C ATOM 55 OE1 GLU A 28 20.917 -2.612 -3.688 1.00 2.57 O ATOM 56 OE2 GLU A 28 19.011 -3.669 -3.759 1.00 2.53 O ATOM 0 H GLU A 28 19.241 0.955 -2.069 1.00 1.45 H new ATOM 0 HA GLU A 28 17.751 1.508 -4.363 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.213 -0.899 -4.896 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.634 0.010 -4.421 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.608 -0.969 -2.201 1.00 1.83 H new ATOM 0 HG3 GLU A 28 18.054 -1.725 -2.495 1.00 1.83 H new ATOM 63 N GLN A 29 16.222 -0.502 -2.230 1.00 1.23 N ATOM 64 CA GLN A 29 14.939 -1.048 -1.843 1.00 1.11 C ATOM 65 C GLN A 29 13.986 0.074 -1.440 1.00 0.88 C ATOM 66 O GLN A 29 12.776 -0.011 -1.647 1.00 0.73 O ATOM 67 CB GLN A 29 15.139 -2.022 -0.687 1.00 1.29 C ATOM 68 CG GLN A 29 16.313 -2.967 -0.891 1.00 1.88 C ATOM 69 CD GLN A 29 16.412 -4.023 0.195 1.00 2.64 C ATOM 70 OE1 GLN A 29 15.407 -4.442 0.763 1.00 3.15 O ATOM 71 NE2 GLN A 29 17.624 -4.452 0.496 1.00 3.30 N ATOM 0 H GLN A 29 16.984 -0.744 -1.597 1.00 1.23 H new ATOM 0 HA GLN A 29 14.499 -1.578 -2.688 1.00 1.11 H new ATOM 0 HB2 GLN A 29 15.292 -1.457 0.232 1.00 1.29 H new ATOM 0 HB3 GLN A 29 14.229 -2.608 -0.553 1.00 1.29 H new ATOM 0 HG2 GLN A 29 16.216 -3.457 -1.860 1.00 1.88 H new ATOM 0 HG3 GLN A 29 17.238 -2.391 -0.917 1.00 1.88 H new ATOM 0 HE21 GLN A 29 18.434 -4.079 0.001 1.00 3.30 H new ATOM 0 HE22 GLN A 29 17.750 -5.156 1.223 1.00 3.30 H new ATOM 80 N LYS A 30 14.548 1.132 -0.866 1.00 0.95 N ATOM 81 CA LYS A 30 13.782 2.318 -0.518 1.00 0.92 C ATOM 82 C LYS A 30 13.228 2.983 -1.756 1.00 0.75 C ATOM 83 O LYS A 30 12.078 3.392 -1.769 1.00 0.72 O ATOM 84 CB LYS A 30 14.636 3.316 0.259 1.00 1.20 C ATOM 85 CG LYS A 30 14.579 3.096 1.748 1.00 1.50 C ATOM 86 CD LYS A 30 15.738 3.756 2.469 1.00 1.83 C ATOM 87 CE LYS A 30 15.683 5.267 2.356 1.00 1.97 C ATOM 88 NZ LYS A 30 16.769 5.907 3.137 1.00 2.57 N ATOM 0 H LYS A 30 15.539 1.190 -0.631 1.00 0.95 H new ATOM 0 HA LYS A 30 12.954 1.998 0.114 1.00 0.92 H new ATOM 0 HB2 LYS A 30 15.671 3.240 -0.076 1.00 1.20 H new ATOM 0 HB3 LYS A 30 14.301 4.328 0.033 1.00 1.20 H new ATOM 0 HG2 LYS A 30 13.640 3.490 2.136 1.00 1.50 H new ATOM 0 HG3 LYS A 30 14.586 2.026 1.956 1.00 1.50 H new ATOM 0 HD2 LYS A 30 15.723 3.469 3.520 1.00 1.83 H new ATOM 0 HD3 LYS A 30 16.678 3.394 2.053 1.00 1.83 H new ATOM 0 HE2 LYS A 30 15.765 5.558 1.309 1.00 1.97 H new ATOM 0 HE3 LYS A 30 14.717 5.625 2.712 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 16.833 6.913 2.882 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 16.564 5.819 4.153 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 17.672 5.438 2.924 1.00 2.57 H new ATOM 102 N GLN A 31 14.046 3.083 -2.792 1.00 0.77 N ATOM 103 CA GLN A 31 13.627 3.705 -4.035 1.00 0.75 C ATOM 104 C GLN A 31 12.409 2.992 -4.605 1.00 0.64 C ATOM 105 O GLN A 31 11.498 3.631 -5.120 1.00 0.75 O ATOM 106 CB GLN A 31 14.768 3.705 -5.052 1.00 0.87 C ATOM 107 CG GLN A 31 15.953 4.566 -4.649 1.00 1.12 C ATOM 108 CD GLN A 31 17.017 4.635 -5.731 1.00 1.93 C ATOM 109 OE1 GLN A 31 16.589 4.549 -6.982 1.00 2.61 O flip ATOM 110 NE2 GLN A 31 18.210 4.772 -5.445 1.00 2.55 N flip ATOM 0 H GLN A 31 15.007 2.740 -2.795 1.00 0.77 H new ATOM 0 HA GLN A 31 13.356 4.739 -3.823 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.110 2.681 -5.200 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.387 4.055 -6.011 1.00 0.87 H new ATOM 0 HG2 GLN A 31 15.605 5.574 -4.421 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.394 4.167 -3.735 1.00 1.12 H new ATOM 0 HE21 GLN A 31 18.496 4.834 -4.468 1.00 2.55 H new ATOM 0 HE22 GLN A 31 18.909 4.823 -6.186 1.00 2.55 H new ATOM 119 N GLU A 32 12.389 1.670 -4.485 1.00 0.58 N ATOM 120 CA GLU A 32 11.256 0.877 -4.945 1.00 0.62 C ATOM 121 C GLU A 32 9.980 1.308 -4.226 1.00 0.56 C ATOM 122 O GLU A 32 8.964 1.603 -4.854 1.00 0.62 O ATOM 123 CB GLU A 32 11.503 -0.612 -4.691 1.00 0.77 C ATOM 124 CG GLU A 32 12.829 -1.120 -5.229 1.00 1.09 C ATOM 125 CD GLU A 32 13.000 -2.608 -5.017 1.00 1.90 C ATOM 126 OE1 GLU A 32 13.331 -3.024 -3.887 1.00 2.77 O ATOM 127 OE2 GLU A 32 12.789 -3.376 -5.976 1.00 2.03 O ATOM 0 H GLU A 32 13.146 1.124 -4.073 1.00 0.58 H new ATOM 0 HA GLU A 32 11.140 1.042 -6.016 1.00 0.62 H new ATOM 0 HB2 GLU A 32 11.463 -0.798 -3.618 1.00 0.77 H new ATOM 0 HB3 GLU A 32 10.695 -1.186 -5.144 1.00 0.77 H new ATOM 0 HG2 GLU A 32 12.897 -0.896 -6.294 1.00 1.09 H new ATOM 0 HG3 GLU A 32 13.645 -0.589 -4.739 1.00 1.09 H new ATOM 134 N ILE A 33 10.066 1.362 -2.902 1.00 0.51 N ATOM 135 CA ILE A 33 8.929 1.694 -2.051 1.00 0.51 C ATOM 136 C ILE A 33 8.561 3.176 -2.162 1.00 0.50 C ATOM 137 O ILE A 33 7.405 3.527 -2.399 1.00 0.54 O ATOM 138 CB ILE A 33 9.250 1.345 -0.580 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.523 -0.152 -0.441 1.00 0.59 C ATOM 140 CG2 ILE A 33 8.124 1.770 0.347 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.790 -0.588 0.982 1.00 0.68 C ATOM 0 H ILE A 33 10.927 1.177 -2.387 1.00 0.51 H new ATOM 0 HA ILE A 33 8.076 1.106 -2.389 1.00 0.51 H new ATOM 0 HB ILE A 33 10.145 1.896 -0.289 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.668 -0.706 -0.828 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.380 -0.416 -1.060 1.00 0.59 H new ATOM 0 HG21 ILE A 33 8.381 1.510 1.374 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.977 2.847 0.271 1.00 0.55 H new ATOM 0 HG23 ILE A 33 7.205 1.257 0.062 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.975 -1.662 1.005 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.663 -0.061 1.366 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.924 -0.356 1.602 1.00 0.68 H new ATOM 153 N LYS A 34 9.565 4.030 -2.004 1.00 0.53 N ATOM 154 CA LYS A 34 9.396 5.483 -2.042 1.00 0.60 C ATOM 155 C LYS A 34 8.751 5.918 -3.355 1.00 0.54 C ATOM 156 O LYS A 34 7.763 6.650 -3.363 1.00 0.59 O ATOM 157 CB LYS A 34 10.767 6.151 -1.926 1.00 0.76 C ATOM 158 CG LYS A 34 10.962 7.112 -0.760 1.00 1.13 C ATOM 159 CD LYS A 34 10.742 6.453 0.580 1.00 1.13 C ATOM 160 CE LYS A 34 11.687 5.280 0.766 1.00 1.48 C ATOM 161 NZ LYS A 34 11.582 4.681 2.125 1.00 1.85 N ATOM 0 H LYS A 34 10.528 3.734 -1.844 1.00 0.53 H new ATOM 0 HA LYS A 34 8.752 5.779 -1.214 1.00 0.60 H new ATOM 0 HB2 LYS A 34 11.522 5.368 -1.852 1.00 0.76 H new ATOM 0 HB3 LYS A 34 10.961 6.694 -2.851 1.00 0.76 H new ATOM 0 HG2 LYS A 34 11.971 7.522 -0.797 1.00 1.13 H new ATOM 0 HG3 LYS A 34 10.273 7.950 -0.866 1.00 1.13 H new ATOM 0 HD2 LYS A 34 10.896 7.180 1.377 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.710 6.110 0.657 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.469 4.518 0.018 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.711 5.611 0.595 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 11.722 3.652 2.063 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 12.310 5.093 2.743 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 10.640 4.879 2.520 1.00 1.85 H new ATOM 175 N GLU A 35 9.314 5.444 -4.459 1.00 0.52 N ATOM 176 CA GLU A 35 8.904 5.878 -5.787 1.00 0.58 C ATOM 177 C GLU A 35 7.521 5.349 -6.138 1.00 0.53 C ATOM 178 O GLU A 35 6.753 6.017 -6.830 1.00 0.58 O ATOM 179 CB GLU A 35 9.923 5.416 -6.818 1.00 0.72 C ATOM 180 CG GLU A 35 9.742 6.048 -8.187 1.00 1.17 C ATOM 181 CD GLU A 35 10.743 5.540 -9.198 1.00 1.51 C ATOM 182 OE1 GLU A 35 11.888 6.039 -9.212 1.00 1.97 O ATOM 183 OE2 GLU A 35 10.391 4.644 -9.991 1.00 2.02 O ATOM 0 H GLU A 35 10.063 4.752 -4.459 1.00 0.52 H new ATOM 0 HA GLU A 35 8.855 6.967 -5.791 1.00 0.58 H new ATOM 0 HB2 GLU A 35 10.924 5.644 -6.453 1.00 0.72 H new ATOM 0 HB3 GLU A 35 9.859 4.332 -6.917 1.00 0.72 H new ATOM 0 HG2 GLU A 35 8.733 5.845 -8.546 1.00 1.17 H new ATOM 0 HG3 GLU A 35 9.837 7.130 -8.099 1.00 1.17 H new ATOM 190 N ALA A 36 7.205 4.147 -5.669 1.00 0.47 N ATOM 191 CA ALA A 36 5.873 3.591 -5.860 1.00 0.45 C ATOM 192 C ALA A 36 4.862 4.437 -5.108 1.00 0.39 C ATOM 193 O ALA A 36 3.785 4.736 -5.614 1.00 0.40 O ATOM 194 CB ALA A 36 5.805 2.144 -5.398 1.00 0.52 C ATOM 0 H ALA A 36 7.849 3.543 -5.157 1.00 0.47 H new ATOM 0 HA ALA A 36 5.640 3.605 -6.925 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.797 1.759 -5.554 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.515 1.546 -5.970 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.054 2.088 -4.338 1.00 0.52 H new ATOM 200 N PHE A 37 5.237 4.837 -3.905 1.00 0.38 N ATOM 201 CA PHE A 37 4.422 5.709 -3.089 1.00 0.36 C ATOM 202 C PHE A 37 4.166 7.034 -3.804 1.00 0.37 C ATOM 203 O PHE A 37 3.027 7.479 -3.890 1.00 0.42 O ATOM 204 CB PHE A 37 5.131 5.934 -1.759 1.00 0.37 C ATOM 205 CG PHE A 37 4.371 6.778 -0.794 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.189 6.318 -0.247 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.826 8.035 -0.447 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.470 7.094 0.628 1.00 0.52 C ATOM 209 CE2 PHE A 37 4.114 8.818 0.432 1.00 0.61 C ATOM 210 CZ PHE A 37 2.983 8.336 1.024 1.00 0.58 C ATOM 0 H PHE A 37 6.118 4.563 -3.469 1.00 0.38 H new ATOM 0 HA PHE A 37 3.452 5.245 -2.909 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.330 4.966 -1.299 1.00 0.37 H new ATOM 0 HB3 PHE A 37 6.097 6.401 -1.950 1.00 0.37 H new ATOM 0 HD1 PHE A 37 2.826 5.336 -0.511 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.748 8.406 -0.869 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.519 6.751 1.007 1.00 0.52 H new ATOM 0 HE2 PHE A 37 4.452 9.819 0.655 1.00 0.61 H new ATOM 0 HZ PHE A 37 2.486 8.909 1.793 1.00 0.58 H new ATOM 220 N ASP A 38 5.229 7.636 -4.341 1.00 0.39 N ATOM 221 CA ASP A 38 5.115 8.898 -5.082 1.00 0.46 C ATOM 222 C ASP A 38 4.350 8.707 -6.389 1.00 0.44 C ATOM 223 O ASP A 38 3.994 9.673 -7.069 1.00 0.53 O ATOM 224 CB ASP A 38 6.500 9.471 -5.403 1.00 0.57 C ATOM 225 CG ASP A 38 7.188 10.104 -4.208 1.00 1.20 C ATOM 226 OD1 ASP A 38 6.763 11.200 -3.779 1.00 1.20 O ATOM 227 OD2 ASP A 38 8.183 9.530 -3.714 1.00 2.10 O ATOM 0 H ASP A 38 6.180 7.271 -4.278 1.00 0.39 H new ATOM 0 HA ASP A 38 4.569 9.593 -4.444 1.00 0.46 H new ATOM 0 HB2 ASP A 38 7.132 8.674 -5.795 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.401 10.217 -6.192 1.00 0.57 H new ATOM 232 N LEU A 39 4.132 7.458 -6.759 1.00 0.40 N ATOM 233 CA LEU A 39 3.417 7.136 -7.980 1.00 0.43 C ATOM 234 C LEU A 39 1.941 6.882 -7.695 1.00 0.46 C ATOM 235 O LEU A 39 1.078 7.197 -8.513 1.00 0.55 O ATOM 236 CB LEU A 39 4.048 5.909 -8.638 1.00 0.46 C ATOM 237 CG LEU A 39 3.355 5.399 -9.902 1.00 0.53 C ATOM 238 CD1 LEU A 39 3.262 6.497 -10.945 1.00 1.27 C ATOM 239 CD2 LEU A 39 4.100 4.196 -10.457 1.00 1.09 C ATOM 0 H LEU A 39 4.442 6.645 -6.227 1.00 0.40 H new ATOM 0 HA LEU A 39 3.488 7.985 -8.659 1.00 0.43 H new ATOM 0 HB2 LEU A 39 5.083 6.145 -8.884 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.070 5.100 -7.908 1.00 0.46 H new ATOM 0 HG LEU A 39 2.341 5.094 -9.642 1.00 0.53 H new ATOM 0 HD11 LEU A 39 2.766 6.112 -11.836 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.689 7.333 -10.543 1.00 1.27 H new ATOM 0 HD13 LEU A 39 4.264 6.836 -11.206 1.00 1.27 H new ATOM 0 HD21 LEU A 39 3.598 3.841 -11.357 1.00 1.09 H new ATOM 0 HD22 LEU A 39 5.123 4.482 -10.701 1.00 1.09 H new ATOM 0 HD23 LEU A 39 4.114 3.401 -9.711 1.00 1.09 H new ATOM 251 N PHE A 40 1.660 6.312 -6.532 1.00 0.48 N ATOM 252 CA PHE A 40 0.305 5.896 -6.194 1.00 0.58 C ATOM 253 C PHE A 40 -0.432 6.949 -5.378 1.00 0.55 C ATOM 254 O PHE A 40 -1.648 6.879 -5.242 1.00 0.63 O ATOM 255 CB PHE A 40 0.325 4.572 -5.431 1.00 0.74 C ATOM 256 CG PHE A 40 0.884 3.432 -6.229 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.567 3.282 -7.569 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.727 2.510 -5.636 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.086 2.232 -8.302 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.247 1.459 -6.361 1.00 1.01 C ATOM 261 CZ PHE A 40 1.927 1.320 -7.695 1.00 1.36 C ATOM 0 H PHE A 40 2.352 6.127 -5.806 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.232 5.766 -7.134 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.915 4.694 -4.523 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.690 4.325 -5.121 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.092 3.993 -8.045 1.00 0.92 H new ATOM 0 HD2 PHE A 40 1.981 2.615 -4.592 1.00 0.74 H new ATOM 0 HE1 PHE A 40 0.835 2.125 -9.347 1.00 1.38 H new ATOM 0 HE2 PHE A 40 2.904 0.746 -5.885 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.334 0.498 -8.265 1.00 1.36 H new ATOM 271 N ASP A 41 0.294 7.922 -4.847 1.00 0.53 N ATOM 272 CA ASP A 41 -0.311 8.956 -4.004 1.00 0.58 C ATOM 273 C ASP A 41 -0.840 10.105 -4.860 1.00 0.69 C ATOM 274 O ASP A 41 -0.821 11.266 -4.450 1.00 1.27 O ATOM 275 CB ASP A 41 0.712 9.475 -2.979 1.00 0.65 C ATOM 276 CG ASP A 41 1.762 10.397 -3.580 1.00 0.86 C ATOM 277 OD1 ASP A 41 2.147 10.200 -4.749 1.00 1.32 O ATOM 278 OD2 ASP A 41 2.183 11.345 -2.886 1.00 1.23 O ATOM 0 H ASP A 41 1.300 8.022 -4.981 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.150 8.516 -3.465 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.183 10.007 -2.188 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.211 8.625 -2.513 1.00 0.65 H new ATOM 283 N THR A 42 -1.364 9.752 -6.022 1.00 0.79 N ATOM 284 CA THR A 42 -1.768 10.717 -7.034 1.00 0.92 C ATOM 285 C THR A 42 -2.698 11.811 -6.498 1.00 1.07 C ATOM 286 O THR A 42 -2.561 12.976 -6.869 1.00 1.16 O ATOM 287 CB THR A 42 -2.452 10.005 -8.214 1.00 0.95 C ATOM 288 OG1 THR A 42 -3.380 9.015 -7.742 1.00 1.00 O ATOM 289 CG2 THR A 42 -1.424 9.347 -9.122 1.00 1.08 C ATOM 0 H THR A 42 -1.523 8.781 -6.293 1.00 0.79 H new ATOM 0 HA THR A 42 -0.851 11.205 -7.364 1.00 0.92 H new ATOM 0 HB THR A 42 -2.995 10.759 -8.784 1.00 0.95 H new ATOM 0 HG1 THR A 42 -3.562 9.164 -6.791 1.00 1.00 H new ATOM 0 HG21 THR A 42 -1.933 8.851 -9.948 1.00 1.08 H new ATOM 0 HG22 THR A 42 -0.748 10.106 -9.516 1.00 1.08 H new ATOM 0 HG23 THR A 42 -0.854 8.612 -8.553 1.00 1.08 H new ATOM 297 N ASN A 43 -3.634 11.450 -5.634 1.00 1.32 N ATOM 298 CA ASN A 43 -4.620 12.414 -5.166 1.00 1.61 C ATOM 299 C ASN A 43 -4.389 12.804 -3.710 1.00 1.76 C ATOM 300 O ASN A 43 -4.488 13.980 -3.357 1.00 2.46 O ATOM 301 CB ASN A 43 -6.029 11.861 -5.338 1.00 1.71 C ATOM 302 CG ASN A 43 -7.094 12.912 -5.096 1.00 2.12 C ATOM 303 OD1 ASN A 43 -7.619 13.050 -3.991 1.00 2.53 O ATOM 304 ND2 ASN A 43 -7.421 13.665 -6.133 1.00 2.70 N ATOM 0 H ASN A 43 -3.732 10.511 -5.247 1.00 1.32 H new ATOM 0 HA ASN A 43 -4.508 13.312 -5.774 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -6.139 11.461 -6.346 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -6.178 11.031 -4.648 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -8.131 14.391 -6.033 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -6.963 13.520 -7.033 1.00 2.70 H new ATOM 311 N LYS A 44 -4.070 11.828 -2.867 1.00 1.55 N ATOM 312 CA LYS A 44 -3.882 12.094 -1.446 1.00 1.81 C ATOM 313 C LYS A 44 -2.586 12.865 -1.250 1.00 1.50 C ATOM 314 O LYS A 44 -2.503 13.737 -0.389 1.00 1.91 O ATOM 315 CB LYS A 44 -3.862 10.790 -0.644 1.00 2.48 C ATOM 316 CG LYS A 44 -4.775 10.775 0.585 1.00 3.08 C ATOM 317 CD LYS A 44 -4.253 11.630 1.738 1.00 3.52 C ATOM 318 CE LYS A 44 -4.627 13.098 1.585 1.00 3.55 C ATOM 319 NZ LYS A 44 -4.129 13.920 2.721 1.00 3.97 N ATOM 0 H LYS A 44 -3.937 10.854 -3.140 1.00 1.55 H new ATOM 0 HA LYS A 44 -4.717 12.692 -1.081 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -4.150 9.971 -1.303 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -2.839 10.595 -0.321 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -5.765 11.130 0.298 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -4.893 9.747 0.929 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -4.654 11.251 2.678 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -3.168 11.538 1.794 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -4.215 13.482 0.652 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -5.711 13.191 1.518 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -4.405 14.913 2.578 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -4.541 13.570 3.609 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -3.092 13.852 2.770 1.00 3.97 H new ATOM 333 N THR A 45 -1.600 12.535 -2.080 1.00 1.26 N ATOM 334 CA THR A 45 -0.328 13.254 -2.164 1.00 1.25 C ATOM 335 C THR A 45 0.396 13.354 -0.821 1.00 1.10 C ATOM 336 O THR A 45 0.027 14.132 0.062 1.00 1.73 O ATOM 337 CB THR A 45 -0.518 14.649 -2.795 1.00 1.42 C ATOM 338 OG1 THR A 45 -1.417 15.452 -2.018 1.00 1.60 O ATOM 339 CG2 THR A 45 -1.055 14.518 -4.214 1.00 1.55 C ATOM 0 H THR A 45 -1.662 11.747 -2.725 1.00 1.26 H new ATOM 0 HA THR A 45 0.314 12.662 -2.816 1.00 1.25 H new ATOM 0 HB THR A 45 0.456 15.138 -2.817 1.00 1.42 H new ATOM 0 HG1 THR A 45 -1.623 14.992 -1.178 1.00 1.60 H new ATOM 0 HG21 THR A 45 -1.184 15.510 -4.647 1.00 1.55 H new ATOM 0 HG22 THR A 45 -0.350 13.947 -4.819 1.00 1.55 H new ATOM 0 HG23 THR A 45 -2.015 14.003 -4.193 1.00 1.55 H new ATOM 347 N GLY A 46 1.441 12.556 -0.678 1.00 0.82 N ATOM 348 CA GLY A 46 2.184 12.505 0.567 1.00 0.77 C ATOM 349 C GLY A 46 1.636 11.442 1.492 1.00 0.64 C ATOM 350 O GLY A 46 2.172 11.199 2.572 1.00 0.67 O ATOM 0 H GLY A 46 1.792 11.936 -1.408 1.00 0.82 H new ATOM 0 HA2 GLY A 46 3.234 12.302 0.358 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.139 13.476 1.059 1.00 0.77 H new ATOM 354 N SER A 47 0.559 10.811 1.052 1.00 0.55 N ATOM 355 CA SER A 47 -0.119 9.769 1.804 1.00 0.54 C ATOM 356 C SER A 47 -0.987 8.957 0.852 1.00 0.49 C ATOM 357 O SER A 47 -1.210 9.372 -0.283 1.00 0.55 O ATOM 358 CB SER A 47 -0.969 10.377 2.921 1.00 0.68 C ATOM 359 OG SER A 47 -0.168 11.108 3.839 1.00 1.33 O ATOM 0 H SER A 47 0.126 11.011 0.150 1.00 0.55 H new ATOM 0 HA SER A 47 0.621 9.116 2.267 1.00 0.54 H new ATOM 0 HB2 SER A 47 -1.724 11.035 2.490 1.00 0.68 H new ATOM 0 HB3 SER A 47 -1.500 9.585 3.449 1.00 0.68 H new ATOM 0 HG SER A 47 0.779 10.929 3.661 1.00 1.33 H new ATOM 365 N ILE A 48 -1.456 7.804 1.297 1.00 0.45 N ATOM 366 CA ILE A 48 -2.261 6.939 0.449 1.00 0.45 C ATOM 367 C ILE A 48 -3.730 6.956 0.853 1.00 0.47 C ATOM 368 O ILE A 48 -4.057 6.837 2.030 1.00 0.52 O ATOM 369 CB ILE A 48 -1.753 5.482 0.491 1.00 0.51 C ATOM 370 CG1 ILE A 48 -0.560 5.290 -0.442 1.00 0.67 C ATOM 371 CG2 ILE A 48 -2.863 4.509 0.142 1.00 1.11 C ATOM 372 CD1 ILE A 48 -0.825 5.708 -1.873 1.00 0.74 C ATOM 0 H ILE A 48 -1.294 7.445 2.238 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.167 7.330 -0.564 1.00 0.45 H new ATOM 0 HB ILE A 48 -1.425 5.275 1.510 1.00 0.51 H new ATOM 0 HG12 ILE A 48 0.285 5.862 -0.058 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.267 4.240 -0.429 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.478 3.490 0.179 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -3.678 4.615 0.858 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -3.231 4.722 -0.862 1.00 1.11 H new ATOM 0 HD11 ILE A 48 0.070 5.541 -2.472 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.648 5.119 -2.278 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -1.088 6.765 -1.900 1.00 0.74 H new ATOM 384 N ASP A 49 -4.601 7.095 -0.139 1.00 0.50 N ATOM 385 CA ASP A 49 -6.041 6.996 0.068 1.00 0.57 C ATOM 386 C ASP A 49 -6.570 5.699 -0.546 1.00 0.54 C ATOM 387 O ASP A 49 -6.048 5.229 -1.557 1.00 0.51 O ATOM 388 CB ASP A 49 -6.735 8.210 -0.548 1.00 0.71 C ATOM 389 CG ASP A 49 -8.239 8.082 -0.573 1.00 0.87 C ATOM 390 OD1 ASP A 49 -8.849 8.083 0.507 1.00 1.51 O ATOM 391 OD2 ASP A 49 -8.817 7.968 -1.667 1.00 0.87 O ATOM 0 H ASP A 49 -4.331 7.279 -1.105 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.253 6.980 1.137 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -6.461 9.102 0.015 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -6.371 8.352 -1.566 1.00 0.71 H new ATOM 396 N TYR A 50 -7.610 5.128 0.063 1.00 0.63 N ATOM 397 CA TYR A 50 -8.146 3.834 -0.365 1.00 0.68 C ATOM 398 C TYR A 50 -8.658 3.868 -1.805 1.00 0.67 C ATOM 399 O TYR A 50 -8.673 2.844 -2.490 1.00 0.75 O ATOM 400 CB TYR A 50 -9.269 3.374 0.572 1.00 0.88 C ATOM 401 CG TYR A 50 -10.363 4.399 0.778 1.00 1.36 C ATOM 402 CD1 TYR A 50 -11.440 4.492 -0.098 1.00 1.73 C ATOM 403 CD2 TYR A 50 -10.313 5.277 1.848 1.00 1.76 C ATOM 404 CE1 TYR A 50 -12.432 5.436 0.090 1.00 2.37 C ATOM 405 CE2 TYR A 50 -11.301 6.220 2.045 1.00 2.45 C ATOM 406 CZ TYR A 50 -12.355 6.298 1.165 1.00 2.72 C ATOM 407 OH TYR A 50 -13.336 7.244 1.358 1.00 3.44 O ATOM 0 H TYR A 50 -8.099 5.542 0.856 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.322 3.122 -0.320 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.711 2.462 0.171 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.838 3.119 1.540 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -11.502 3.816 -0.938 1.00 1.73 H new ATOM 0 HD2 TYR A 50 -9.486 5.223 2.541 1.00 1.76 H new ATOM 0 HE1 TYR A 50 -13.261 5.499 -0.599 1.00 2.37 H new ATOM 0 HE2 TYR A 50 -11.247 6.894 2.887 1.00 2.45 H new ATOM 0 HH TYR A 50 -13.131 7.768 2.160 1.00 3.44 H new ATOM 417 N HIS A 51 -9.065 5.045 -2.261 1.00 0.68 N ATOM 418 CA HIS A 51 -9.602 5.204 -3.606 1.00 0.81 C ATOM 419 C HIS A 51 -8.542 4.878 -4.661 1.00 0.70 C ATOM 420 O HIS A 51 -8.838 4.223 -5.660 1.00 0.73 O ATOM 421 CB HIS A 51 -10.147 6.627 -3.776 1.00 1.08 C ATOM 422 CG HIS A 51 -10.388 7.060 -5.186 1.00 1.40 C ATOM 423 ND1 HIS A 51 -9.576 7.965 -5.826 1.00 2.17 N ATOM 424 CD2 HIS A 51 -11.364 6.740 -6.067 1.00 1.97 C ATOM 425 CE1 HIS A 51 -10.040 8.189 -7.039 1.00 2.73 C ATOM 426 NE2 HIS A 51 -11.127 7.456 -7.214 1.00 2.56 N ATOM 0 H HIS A 51 -9.033 5.907 -1.717 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.422 4.500 -3.749 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -11.084 6.707 -3.225 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -9.446 7.323 -3.315 1.00 1.08 H new ATOM 0 HD2 HIS A 51 -12.178 6.050 -5.899 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -9.606 8.858 -7.767 1.00 2.73 H new ATOM 0 HE2 HIS A 51 -11.695 7.427 -8.061 1.00 2.56 H new ATOM 435 N GLU A 52 -7.310 5.311 -4.424 1.00 0.68 N ATOM 436 CA GLU A 52 -6.232 5.079 -5.378 1.00 0.69 C ATOM 437 C GLU A 52 -5.421 3.830 -5.013 1.00 0.55 C ATOM 438 O GLU A 52 -4.532 3.414 -5.759 1.00 0.56 O ATOM 439 CB GLU A 52 -5.334 6.318 -5.492 1.00 0.92 C ATOM 440 CG GLU A 52 -4.638 6.728 -4.203 1.00 0.72 C ATOM 441 CD GLU A 52 -4.478 8.234 -4.103 1.00 0.85 C ATOM 442 OE1 GLU A 52 -3.880 8.843 -5.016 1.00 1.21 O ATOM 443 OE2 GLU A 52 -4.970 8.822 -3.120 1.00 1.19 O ATOM 0 H GLU A 52 -7.033 5.821 -3.585 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.680 4.897 -6.355 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.576 6.130 -6.253 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.938 7.155 -5.843 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -5.211 6.366 -3.349 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.658 6.254 -4.153 1.00 0.72 H new ATOM 450 N LEU A 53 -5.753 3.222 -3.872 1.00 0.51 N ATOM 451 CA LEU A 53 -5.067 2.015 -3.400 1.00 0.48 C ATOM 452 C LEU A 53 -5.180 0.877 -4.410 1.00 0.42 C ATOM 453 O LEU A 53 -4.291 0.035 -4.504 1.00 0.44 O ATOM 454 CB LEU A 53 -5.638 1.554 -2.053 1.00 0.55 C ATOM 455 CG LEU A 53 -4.995 0.298 -1.463 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.524 0.525 -1.159 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.743 -0.124 -0.212 1.00 1.41 C ATOM 0 H LEU A 53 -6.497 3.547 -3.254 1.00 0.51 H new ATOM 0 HA LEU A 53 -4.015 2.272 -3.278 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.532 2.367 -1.335 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.706 1.373 -2.173 1.00 0.55 H new ATOM 0 HG LEU A 53 -5.058 -0.502 -2.201 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -3.094 -0.385 -0.741 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.999 0.785 -2.078 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -3.422 1.338 -0.440 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -5.281 -1.019 0.204 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.704 0.680 0.523 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.782 -0.336 -0.464 1.00 1.41 H new ATOM 469 N LYS A 54 -6.273 0.861 -5.167 1.00 0.44 N ATOM 470 CA LYS A 54 -6.518 -0.206 -6.138 1.00 0.47 C ATOM 471 C LYS A 54 -5.413 -0.274 -7.191 1.00 0.45 C ATOM 472 O LYS A 54 -5.069 -1.343 -7.675 1.00 0.55 O ATOM 473 CB LYS A 54 -7.863 -0.018 -6.830 1.00 0.59 C ATOM 474 CG LYS A 54 -8.004 1.320 -7.525 1.00 1.36 C ATOM 475 CD LYS A 54 -9.218 1.362 -8.448 1.00 1.61 C ATOM 476 CE LYS A 54 -10.536 1.222 -7.698 1.00 1.79 C ATOM 477 NZ LYS A 54 -10.830 2.408 -6.852 1.00 2.47 N ATOM 0 H LYS A 54 -7.003 1.572 -5.129 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.528 -1.143 -5.582 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.001 -0.814 -7.561 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.659 -0.121 -6.093 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.090 2.109 -6.778 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -7.103 1.525 -8.103 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -9.217 2.302 -8.999 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -9.137 0.562 -9.183 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -11.346 1.079 -8.414 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -10.503 0.331 -7.072 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -11.141 2.094 -5.910 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -9.972 2.988 -6.758 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -11.583 2.972 -7.295 1.00 2.47 H new ATOM 491 N VAL A 55 -4.882 0.875 -7.554 1.00 0.44 N ATOM 492 CA VAL A 55 -3.767 0.942 -8.485 1.00 0.48 C ATOM 493 C VAL A 55 -2.486 0.507 -7.783 1.00 0.46 C ATOM 494 O VAL A 55 -1.637 -0.168 -8.369 1.00 0.50 O ATOM 495 CB VAL A 55 -3.589 2.369 -9.049 1.00 0.60 C ATOM 496 CG1 VAL A 55 -2.478 2.409 -10.091 1.00 1.21 C ATOM 497 CG2 VAL A 55 -4.894 2.878 -9.641 1.00 1.16 C ATOM 0 H VAL A 55 -5.205 1.782 -7.218 1.00 0.44 H new ATOM 0 HA VAL A 55 -3.981 0.272 -9.318 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.305 3.024 -8.225 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -2.373 3.425 -10.472 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -1.540 2.094 -9.635 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -2.725 1.737 -10.913 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -4.748 3.885 -10.033 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -5.210 2.217 -10.448 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -5.661 2.898 -8.867 1.00 1.16 H new ATOM 507 N ALA A 56 -2.376 0.876 -6.512 1.00 0.46 N ATOM 508 CA ALA A 56 -1.210 0.550 -5.706 1.00 0.51 C ATOM 509 C ALA A 56 -1.046 -0.959 -5.560 1.00 0.49 C ATOM 510 O ALA A 56 -0.032 -1.521 -5.970 1.00 0.58 O ATOM 511 CB ALA A 56 -1.314 1.206 -4.337 1.00 0.55 C ATOM 0 H ALA A 56 -3.091 1.407 -6.015 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.328 0.937 -6.216 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.435 0.953 -3.745 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.373 2.288 -4.456 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -2.209 0.847 -3.829 1.00 0.55 H new ATOM 517 N MET A 57 -2.052 -1.618 -5.001 1.00 0.44 N ATOM 518 CA MET A 57 -1.959 -3.054 -4.758 1.00 0.49 C ATOM 519 C MET A 57 -2.059 -3.855 -6.055 1.00 0.48 C ATOM 520 O MET A 57 -1.629 -5.008 -6.114 1.00 0.55 O ATOM 521 CB MET A 57 -2.988 -3.541 -3.727 1.00 0.59 C ATOM 522 CG MET A 57 -4.353 -2.873 -3.781 1.00 0.70 C ATOM 523 SD MET A 57 -5.209 -3.123 -5.342 1.00 1.75 S ATOM 524 CE MET A 57 -5.211 -4.904 -5.459 1.00 1.48 C ATOM 0 H MET A 57 -2.931 -1.190 -4.710 1.00 0.44 H new ATOM 0 HA MET A 57 -0.971 -3.230 -4.332 1.00 0.49 H new ATOM 0 HB2 MET A 57 -3.125 -4.614 -3.859 1.00 0.59 H new ATOM 0 HB3 MET A 57 -2.572 -3.393 -2.730 1.00 0.59 H new ATOM 0 HG2 MET A 57 -4.971 -3.260 -2.970 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.233 -1.804 -3.608 1.00 0.70 H new ATOM 0 HE1 MET A 57 -6.092 -5.231 -6.010 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.313 -5.235 -5.980 1.00 1.48 H new ATOM 0 HE3 MET A 57 -5.229 -5.334 -4.458 1.00 1.48 H new ATOM 534 N ARG A 58 -2.624 -3.246 -7.086 1.00 0.48 N ATOM 535 CA ARG A 58 -2.641 -3.853 -8.415 1.00 0.55 C ATOM 536 C ARG A 58 -1.214 -4.071 -8.896 1.00 0.59 C ATOM 537 O ARG A 58 -0.887 -5.120 -9.445 1.00 0.68 O ATOM 538 CB ARG A 58 -3.380 -2.964 -9.411 1.00 0.68 C ATOM 539 CG ARG A 58 -3.617 -3.613 -10.764 1.00 1.10 C ATOM 540 CD ARG A 58 -4.214 -2.622 -11.743 1.00 1.25 C ATOM 541 NE ARG A 58 -4.635 -3.255 -12.994 1.00 1.66 N ATOM 542 CZ ARG A 58 -4.821 -2.591 -14.135 1.00 2.15 C ATOM 543 NH1 ARG A 58 -4.480 -1.312 -14.225 1.00 2.27 N ATOM 544 NH2 ARG A 58 -5.302 -3.216 -15.200 1.00 2.97 N ATOM 0 H ARG A 58 -3.077 -2.334 -7.032 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.161 -4.809 -8.349 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.341 -2.679 -8.983 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -2.810 -2.046 -9.555 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -2.676 -3.997 -11.157 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -4.286 -4.466 -10.650 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -5.071 -2.131 -11.281 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -3.481 -1.845 -11.961 1.00 1.25 H new ATOM 0 HE ARG A 58 -4.795 -4.262 -12.993 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -4.074 -0.834 -13.420 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -4.623 -0.806 -15.099 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -5.531 -4.209 -15.149 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -5.443 -2.704 -16.071 1.00 2.97 H new ATOM 558 N ALA A 59 -0.366 -3.073 -8.661 1.00 0.60 N ATOM 559 CA ALA A 59 1.043 -3.158 -9.042 1.00 0.72 C ATOM 560 C ALA A 59 1.767 -4.232 -8.237 1.00 0.73 C ATOM 561 O ALA A 59 2.751 -4.811 -8.697 1.00 0.84 O ATOM 562 CB ALA A 59 1.729 -1.813 -8.860 1.00 0.81 C ATOM 0 H ALA A 59 -0.628 -2.197 -8.209 1.00 0.60 H new ATOM 0 HA ALA A 59 1.087 -3.434 -10.095 1.00 0.72 H new ATOM 0 HB1 ALA A 59 2.777 -1.897 -9.149 1.00 0.81 H new ATOM 0 HB2 ALA A 59 1.239 -1.067 -9.485 1.00 0.81 H new ATOM 0 HB3 ALA A 59 1.664 -1.510 -7.815 1.00 0.81 H new ATOM 568 N LEU A 60 1.276 -4.488 -7.028 1.00 0.68 N ATOM 569 CA LEU A 60 1.821 -5.542 -6.177 1.00 0.78 C ATOM 570 C LEU A 60 1.393 -6.914 -6.683 1.00 0.78 C ATOM 571 O LEU A 60 1.962 -7.938 -6.298 1.00 0.96 O ATOM 572 CB LEU A 60 1.368 -5.347 -4.726 1.00 0.80 C ATOM 573 CG LEU A 60 2.209 -4.384 -3.883 1.00 0.95 C ATOM 574 CD1 LEU A 60 3.607 -4.943 -3.668 1.00 1.82 C ATOM 575 CD2 LEU A 60 2.278 -3.010 -4.527 1.00 1.32 C ATOM 0 H LEU A 60 0.497 -3.977 -6.613 1.00 0.68 H new ATOM 0 HA LEU A 60 2.909 -5.483 -6.214 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.339 -4.988 -4.733 1.00 0.80 H new ATOM 0 HB3 LEU A 60 1.363 -6.320 -4.234 1.00 0.80 H new ATOM 0 HG LEU A 60 1.725 -4.277 -2.912 1.00 0.95 H new ATOM 0 HD11 LEU A 60 4.190 -4.245 -3.067 1.00 1.82 H new ATOM 0 HD12 LEU A 60 3.541 -5.900 -3.150 1.00 1.82 H new ATOM 0 HD13 LEU A 60 4.094 -5.086 -4.633 1.00 1.82 H new ATOM 0 HD21 LEU A 60 2.881 -2.347 -3.907 1.00 1.32 H new ATOM 0 HD22 LEU A 60 2.730 -3.094 -5.515 1.00 1.32 H new ATOM 0 HD23 LEU A 60 1.272 -2.602 -4.622 1.00 1.32 H new ATOM 587 N GLY A 61 0.383 -6.921 -7.543 1.00 0.68 N ATOM 588 CA GLY A 61 -0.035 -8.140 -8.197 1.00 0.72 C ATOM 589 C GLY A 61 -1.107 -8.891 -7.436 1.00 0.75 C ATOM 590 O GLY A 61 -0.985 -10.096 -7.214 1.00 0.96 O ATOM 0 H GLY A 61 -0.157 -6.095 -7.799 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.407 -7.900 -9.193 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.831 -8.789 -8.327 1.00 0.72 H new ATOM 594 N PHE A 62 -2.164 -8.195 -7.033 1.00 0.72 N ATOM 595 CA PHE A 62 -3.282 -8.852 -6.367 1.00 0.80 C ATOM 596 C PHE A 62 -4.565 -8.669 -7.153 1.00 0.89 C ATOM 597 O PHE A 62 -4.619 -7.929 -8.135 1.00 1.01 O ATOM 598 CB PHE A 62 -3.530 -8.292 -4.965 1.00 0.78 C ATOM 599 CG PHE A 62 -2.323 -8.159 -4.100 1.00 0.80 C ATOM 600 CD1 PHE A 62 -1.549 -9.269 -3.836 1.00 0.97 C ATOM 601 CD2 PHE A 62 -1.946 -6.938 -3.573 1.00 0.80 C ATOM 602 CE1 PHE A 62 -0.422 -9.175 -3.059 1.00 1.08 C ATOM 603 CE2 PHE A 62 -0.814 -6.831 -2.791 1.00 0.91 C ATOM 604 CZ PHE A 62 -0.114 -7.869 -2.453 1.00 1.03 C ATOM 0 H PHE A 62 -2.270 -7.188 -7.154 1.00 0.72 H new ATOM 0 HA PHE A 62 -3.010 -9.906 -6.301 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -3.995 -7.311 -5.062 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -4.249 -8.936 -4.458 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -1.834 -10.226 -4.247 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -2.542 -6.060 -3.775 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.218 -10.030 -2.897 1.00 1.08 H new ATOM 0 HE2 PHE A 62 -0.502 -5.855 -2.451 1.00 0.91 H new ATOM 0 HZ PHE A 62 0.687 -7.776 -1.734 1.00 1.03 H new ATOM 614 N ASP A 63 -5.596 -9.346 -6.687 1.00 1.21 N ATOM 615 CA ASP A 63 -6.954 -9.121 -7.150 1.00 1.42 C ATOM 616 C ASP A 63 -7.891 -9.265 -5.963 1.00 1.36 C ATOM 617 O ASP A 63 -8.192 -10.375 -5.527 1.00 1.98 O ATOM 618 CB ASP A 63 -7.342 -10.098 -8.263 1.00 1.81 C ATOM 619 CG ASP A 63 -8.747 -9.849 -8.770 1.00 2.36 C ATOM 620 OD1 ASP A 63 -9.038 -8.710 -9.197 1.00 2.85 O ATOM 621 OD2 ASP A 63 -9.564 -10.791 -8.756 1.00 2.74 O ATOM 0 H ASP A 63 -5.517 -10.071 -5.974 1.00 1.21 H new ATOM 0 HA ASP A 63 -7.027 -8.118 -7.571 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -6.637 -10.006 -9.089 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -7.266 -11.120 -7.891 1.00 1.81 H new ATOM 626 N VAL A 64 -8.318 -8.137 -5.419 1.00 0.90 N ATOM 627 CA VAL A 64 -9.045 -8.130 -4.155 1.00 0.93 C ATOM 628 C VAL A 64 -10.454 -7.563 -4.296 1.00 0.86 C ATOM 629 O VAL A 64 -11.398 -8.074 -3.685 1.00 0.95 O ATOM 630 CB VAL A 64 -8.273 -7.348 -3.068 1.00 1.16 C ATOM 631 CG1 VAL A 64 -6.987 -8.074 -2.697 1.00 1.35 C ATOM 632 CG2 VAL A 64 -7.968 -5.930 -3.528 1.00 1.33 C ATOM 0 H VAL A 64 -8.175 -7.215 -5.830 1.00 0.90 H new ATOM 0 HA VAL A 64 -9.134 -9.172 -3.849 1.00 0.93 H new ATOM 0 HB VAL A 64 -8.907 -7.289 -2.183 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -6.458 -7.508 -1.931 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -7.227 -9.066 -2.315 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -6.355 -8.168 -3.580 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -7.424 -5.402 -2.744 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -7.360 -5.964 -4.432 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -8.901 -5.407 -3.738 1.00 1.33 H new ATOM 642 N LYS A 65 -10.591 -6.527 -5.121 1.00 0.88 N ATOM 643 CA LYS A 65 -11.861 -5.820 -5.299 1.00 0.94 C ATOM 644 C LYS A 65 -12.383 -5.273 -3.970 1.00 0.80 C ATOM 645 O LYS A 65 -11.702 -5.357 -2.951 1.00 0.74 O ATOM 646 CB LYS A 65 -12.894 -6.735 -5.958 1.00 1.18 C ATOM 647 CG LYS A 65 -12.547 -7.066 -7.399 1.00 1.54 C ATOM 648 CD LYS A 65 -12.699 -8.547 -7.689 1.00 1.58 C ATOM 649 CE LYS A 65 -11.863 -9.378 -6.734 1.00 1.75 C ATOM 650 NZ LYS A 65 -11.721 -10.783 -7.201 1.00 2.52 N ATOM 0 H LYS A 65 -9.827 -6.153 -5.685 1.00 0.88 H new ATOM 0 HA LYS A 65 -11.685 -4.969 -5.957 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -12.973 -7.659 -5.386 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -13.872 -6.255 -5.925 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -13.192 -6.497 -8.068 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -11.522 -6.758 -7.606 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -13.747 -8.832 -7.602 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -12.397 -8.753 -8.716 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -10.876 -8.928 -6.630 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -12.323 -9.368 -5.746 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -11.261 -11.350 -6.460 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -12.661 -11.177 -7.406 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -11.141 -10.805 -8.064 1.00 2.52 H new ATOM 664 N LYS A 66 -13.592 -4.724 -3.990 1.00 0.87 N ATOM 665 CA LYS A 66 -14.147 -4.026 -2.825 1.00 0.86 C ATOM 666 C LYS A 66 -14.044 -4.835 -1.518 1.00 0.77 C ATOM 667 O LYS A 66 -13.462 -4.344 -0.552 1.00 0.71 O ATOM 668 CB LYS A 66 -15.600 -3.598 -3.066 1.00 1.09 C ATOM 669 CG LYS A 66 -15.750 -2.367 -3.954 1.00 1.44 C ATOM 670 CD LYS A 66 -15.564 -2.690 -5.427 1.00 1.88 C ATOM 671 CE LYS A 66 -16.701 -3.552 -5.956 1.00 2.34 C ATOM 672 NZ LYS A 66 -16.569 -3.804 -7.412 1.00 2.94 N ATOM 0 H LYS A 66 -14.212 -4.746 -4.800 1.00 0.87 H new ATOM 0 HA LYS A 66 -13.529 -3.137 -2.698 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -16.141 -4.428 -3.520 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -16.072 -3.398 -2.104 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -16.737 -1.931 -3.802 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -15.020 -1.615 -3.655 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -15.511 -1.764 -6.000 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -14.616 -3.208 -5.570 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -16.715 -4.502 -5.422 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -17.653 -3.060 -5.757 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -17.362 -4.394 -7.735 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -16.581 -2.899 -7.923 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -15.672 -4.296 -7.599 1.00 2.94 H new ATOM 686 N PRO A 67 -14.580 -6.078 -1.459 1.00 0.88 N ATOM 687 CA PRO A 67 -14.619 -6.865 -0.213 1.00 0.94 C ATOM 688 C PRO A 67 -13.252 -7.018 0.459 1.00 0.86 C ATOM 689 O PRO A 67 -13.142 -6.935 1.682 1.00 0.89 O ATOM 690 CB PRO A 67 -15.146 -8.229 -0.661 1.00 1.14 C ATOM 691 CG PRO A 67 -15.908 -7.949 -1.907 1.00 1.21 C ATOM 692 CD PRO A 67 -15.188 -6.819 -2.582 1.00 1.05 C ATOM 0 HA PRO A 67 -15.237 -6.373 0.538 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -14.330 -8.928 -0.845 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -15.784 -8.677 0.101 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -15.944 -8.829 -2.549 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -16.939 -7.677 -1.682 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.433 -7.183 -3.278 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -15.872 -6.192 -3.153 1.00 1.05 H new ATOM 700 N GLU A 68 -12.205 -7.222 -0.326 1.00 0.82 N ATOM 701 CA GLU A 68 -10.887 -7.443 0.254 1.00 0.81 C ATOM 702 C GLU A 68 -10.113 -6.135 0.360 1.00 0.68 C ATOM 703 O GLU A 68 -9.206 -6.012 1.177 1.00 0.72 O ATOM 704 CB GLU A 68 -10.071 -8.440 -0.570 1.00 0.91 C ATOM 705 CG GLU A 68 -10.819 -9.703 -0.955 1.00 1.63 C ATOM 706 CD GLU A 68 -11.509 -10.372 0.210 1.00 1.76 C ATOM 707 OE1 GLU A 68 -10.816 -10.835 1.135 1.00 1.77 O ATOM 708 OE2 GLU A 68 -12.756 -10.463 0.187 1.00 2.38 O ATOM 0 H GLU A 68 -12.238 -7.239 -1.345 1.00 0.82 H new ATOM 0 HA GLU A 68 -11.044 -7.855 1.251 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -9.728 -7.945 -1.479 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -9.182 -8.718 -0.003 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -11.561 -9.459 -1.715 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -10.120 -10.407 -1.406 1.00 1.63 H new ATOM 715 N ILE A 69 -10.476 -5.155 -0.457 1.00 0.65 N ATOM 716 CA ILE A 69 -9.706 -3.924 -0.532 1.00 0.63 C ATOM 717 C ILE A 69 -10.151 -2.917 0.523 1.00 0.58 C ATOM 718 O ILE A 69 -9.390 -2.029 0.910 1.00 0.61 O ATOM 719 CB ILE A 69 -9.771 -3.307 -1.945 1.00 0.72 C ATOM 720 CG1 ILE A 69 -8.539 -2.461 -2.229 1.00 0.76 C ATOM 721 CG2 ILE A 69 -11.032 -2.471 -2.133 1.00 1.23 C ATOM 722 CD1 ILE A 69 -8.344 -2.208 -3.708 1.00 0.95 C ATOM 0 H ILE A 69 -11.290 -5.188 -1.070 1.00 0.65 H new ATOM 0 HA ILE A 69 -8.667 -4.181 -0.325 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.800 -4.133 -2.655 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -8.628 -1.508 -1.708 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -7.657 -2.962 -1.829 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -11.044 -2.052 -3.139 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.910 -3.101 -1.991 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -11.044 -1.662 -1.403 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -7.452 -1.600 -3.859 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -8.227 -3.159 -4.227 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -9.213 -1.682 -4.105 1.00 0.95 H new ATOM 734 N LEU A 70 -11.369 -3.047 1.018 1.00 0.60 N ATOM 735 CA LEU A 70 -11.742 -2.249 2.160 1.00 0.63 C ATOM 736 C LEU A 70 -11.259 -2.966 3.415 1.00 0.63 C ATOM 737 O LEU A 70 -10.909 -2.325 4.395 1.00 0.68 O ATOM 738 CB LEU A 70 -13.256 -1.905 2.181 1.00 0.77 C ATOM 739 CG LEU A 70 -14.216 -2.823 2.961 1.00 0.82 C ATOM 740 CD1 LEU A 70 -14.118 -4.254 2.476 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.969 -2.731 4.463 1.00 1.08 C ATOM 0 H LEU A 70 -12.089 -3.674 0.660 1.00 0.60 H new ATOM 0 HA LEU A 70 -11.257 -1.275 2.105 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -13.360 -0.899 2.586 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -13.601 -1.869 1.147 1.00 0.77 H new ATOM 0 HG LEU A 70 -15.232 -2.478 2.772 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.807 -4.879 3.045 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -14.377 -4.298 1.418 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -13.100 -4.617 2.616 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.662 -3.390 4.987 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.945 -3.033 4.682 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -14.124 -1.704 4.795 1.00 1.08 H new ATOM 753 N GLU A 71 -11.235 -4.306 3.371 1.00 0.64 N ATOM 754 CA GLU A 71 -10.641 -5.096 4.444 1.00 0.70 C ATOM 755 C GLU A 71 -9.161 -4.773 4.515 1.00 0.65 C ATOM 756 O GLU A 71 -8.546 -4.788 5.583 1.00 0.70 O ATOM 757 CB GLU A 71 -10.853 -6.593 4.200 1.00 0.85 C ATOM 758 CG GLU A 71 -10.158 -7.488 5.219 1.00 1.17 C ATOM 759 CD GLU A 71 -10.559 -7.176 6.645 1.00 1.22 C ATOM 760 OE1 GLU A 71 -11.702 -7.507 7.027 1.00 1.66 O ATOM 761 OE2 GLU A 71 -9.734 -6.600 7.390 1.00 1.61 O ATOM 0 H GLU A 71 -11.620 -4.858 2.604 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.121 -4.847 5.390 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -11.922 -6.806 4.213 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -10.490 -6.844 3.203 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -10.393 -8.530 5.000 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -9.079 -7.376 5.117 1.00 1.17 H new ATOM 768 N LEU A 72 -8.612 -4.459 3.355 1.00 0.62 N ATOM 769 CA LEU A 72 -7.269 -3.936 3.244 1.00 0.68 C ATOM 770 C LEU A 72 -7.115 -2.777 4.230 1.00 0.67 C ATOM 771 O LEU A 72 -6.157 -2.699 4.991 1.00 0.74 O ATOM 772 CB LEU A 72 -7.047 -3.467 1.795 1.00 0.74 C ATOM 773 CG LEU A 72 -5.609 -3.366 1.274 1.00 0.92 C ATOM 774 CD1 LEU A 72 -4.762 -2.458 2.135 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.978 -4.737 1.145 1.00 1.01 C ATOM 0 H LEU A 72 -9.091 -4.562 2.460 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.526 -4.697 3.483 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -7.591 -4.147 1.139 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -7.508 -2.485 1.689 1.00 0.74 H new ATOM 0 HG LEU A 72 -5.656 -2.920 0.280 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -3.750 -2.414 1.732 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -5.194 -1.457 2.143 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -4.730 -2.847 3.153 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.958 -4.635 0.773 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.962 -5.223 2.120 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -5.559 -5.341 0.448 1.00 1.01 H new ATOM 787 N MET A 73 -8.116 -1.917 4.247 1.00 0.70 N ATOM 788 CA MET A 73 -8.098 -0.740 5.094 1.00 0.82 C ATOM 789 C MET A 73 -8.793 -1.009 6.431 1.00 0.85 C ATOM 790 O MET A 73 -8.798 -0.167 7.318 1.00 1.02 O ATOM 791 CB MET A 73 -8.798 0.414 4.375 1.00 0.96 C ATOM 792 CG MET A 73 -8.265 0.673 2.975 1.00 0.98 C ATOM 793 SD MET A 73 -6.620 1.404 2.970 1.00 1.29 S ATOM 794 CE MET A 73 -6.991 2.994 3.694 1.00 0.76 C ATOM 0 H MET A 73 -8.958 -2.013 3.679 1.00 0.70 H new ATOM 0 HA MET A 73 -7.060 -0.478 5.297 1.00 0.82 H new ATOM 0 HB2 MET A 73 -9.865 0.199 4.314 1.00 0.96 H new ATOM 0 HB3 MET A 73 -8.689 1.321 4.970 1.00 0.96 H new ATOM 0 HG2 MET A 73 -8.240 -0.266 2.422 1.00 0.98 H new ATOM 0 HG3 MET A 73 -8.952 1.335 2.448 1.00 0.98 H new ATOM 0 HE1 MET A 73 -6.205 3.265 4.399 1.00 0.76 H new ATOM 0 HE2 MET A 73 -7.049 3.747 2.908 1.00 0.76 H new ATOM 0 HE3 MET A 73 -7.946 2.942 4.217 1.00 0.76 H new ATOM 804 N ASN A 74 -9.372 -2.189 6.584 1.00 0.82 N ATOM 805 CA ASN A 74 -10.162 -2.484 7.770 1.00 0.94 C ATOM 806 C ASN A 74 -9.259 -2.724 8.971 1.00 0.92 C ATOM 807 O ASN A 74 -9.450 -2.121 10.027 1.00 1.00 O ATOM 808 CB ASN A 74 -11.075 -3.688 7.541 1.00 1.05 C ATOM 809 CG ASN A 74 -12.174 -3.787 8.585 1.00 1.26 C ATOM 810 OD1 ASN A 74 -12.663 -2.644 9.040 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -12.597 -4.878 8.962 1.00 1.88 N flip ATOM 0 H ASN A 74 -9.312 -2.952 5.910 1.00 0.82 H new ATOM 0 HA ASN A 74 -10.791 -1.617 7.975 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.524 -3.617 6.550 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.479 -4.601 7.557 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -12.195 -5.738 8.588 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -13.350 -4.923 9.648 1.00 1.88 H new ATOM 818 N GLU A 75 -8.293 -3.621 8.824 1.00 0.88 N ATOM 819 CA GLU A 75 -7.297 -3.811 9.873 1.00 0.95 C ATOM 820 C GLU A 75 -6.190 -2.751 9.815 1.00 0.85 C ATOM 821 O GLU A 75 -5.803 -2.206 10.847 1.00 0.90 O ATOM 822 CB GLU A 75 -6.688 -5.211 9.811 1.00 1.07 C ATOM 823 CG GLU A 75 -7.675 -6.316 10.138 1.00 1.66 C ATOM 824 CD GLU A 75 -6.989 -7.598 10.561 1.00 2.20 C ATOM 825 OE1 GLU A 75 -6.669 -7.731 11.763 1.00 2.59 O ATOM 826 OE2 GLU A 75 -6.756 -8.471 9.705 1.00 2.73 O ATOM 0 H GLU A 75 -8.177 -4.219 8.006 1.00 0.88 H new ATOM 0 HA GLU A 75 -7.819 -3.698 10.823 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -6.284 -5.379 8.812 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -5.851 -5.265 10.507 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -8.338 -5.982 10.936 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.299 -6.512 9.266 1.00 1.66 H new ATOM 833 N TYR A 76 -5.699 -2.440 8.616 1.00 0.80 N ATOM 834 CA TYR A 76 -4.548 -1.537 8.482 1.00 0.80 C ATOM 835 C TYR A 76 -4.922 -0.083 8.776 1.00 0.84 C ATOM 836 O TYR A 76 -4.311 0.565 9.625 1.00 1.09 O ATOM 837 CB TYR A 76 -3.945 -1.635 7.079 1.00 0.81 C ATOM 838 CG TYR A 76 -3.324 -2.977 6.770 1.00 0.80 C ATOM 839 CD1 TYR A 76 -4.107 -4.062 6.410 1.00 1.22 C ATOM 840 CD2 TYR A 76 -1.952 -3.155 6.846 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.539 -5.289 6.133 1.00 1.44 C ATOM 842 CE2 TYR A 76 -1.373 -4.373 6.573 1.00 1.65 C ATOM 843 CZ TYR A 76 -2.195 -5.448 6.191 1.00 1.51 C ATOM 844 OH TYR A 76 -1.594 -6.662 5.935 1.00 1.98 O ATOM 0 H TYR A 76 -6.071 -2.792 7.734 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.810 -1.853 9.219 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.724 -1.429 6.345 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -3.187 -0.860 6.966 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -5.179 -3.946 6.345 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -1.325 -2.321 7.125 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -4.169 -6.126 5.869 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -0.303 -4.501 6.651 1.00 1.65 H new ATOM 0 HH TYR A 76 -0.622 -6.572 6.026 1.00 1.98 H new ATOM 854 N ASP A 77 -5.935 0.409 8.081 1.00 0.72 N ATOM 855 CA ASP A 77 -6.325 1.817 8.163 1.00 0.83 C ATOM 856 C ASP A 77 -7.100 2.117 9.446 1.00 1.13 C ATOM 857 O ASP A 77 -7.414 3.264 9.733 1.00 1.71 O ATOM 858 CB ASP A 77 -7.156 2.188 6.929 1.00 0.91 C ATOM 859 CG ASP A 77 -7.886 3.510 7.054 1.00 1.10 C ATOM 860 OD1 ASP A 77 -7.215 4.564 7.173 1.00 1.44 O ATOM 861 OD2 ASP A 77 -9.126 3.507 7.044 1.00 1.63 O ATOM 0 H ASP A 77 -6.509 -0.147 7.447 1.00 0.72 H new ATOM 0 HA ASP A 77 -5.420 2.423 8.188 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -6.500 2.228 6.060 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -7.884 1.398 6.743 1.00 0.91 H new ATOM 866 N ARG A 78 -7.357 1.095 10.247 1.00 1.55 N ATOM 867 CA ARG A 78 -8.241 1.233 11.403 1.00 2.00 C ATOM 868 C ARG A 78 -7.856 2.428 12.293 1.00 1.95 C ATOM 869 O ARG A 78 -8.724 3.205 12.692 1.00 2.43 O ATOM 870 CB ARG A 78 -8.262 -0.064 12.219 1.00 2.82 C ATOM 871 CG ARG A 78 -9.562 -0.279 12.983 1.00 3.44 C ATOM 872 CD ARG A 78 -9.688 0.652 14.173 1.00 3.60 C ATOM 873 NE ARG A 78 -11.081 0.987 14.454 1.00 3.94 N ATOM 874 CZ ARG A 78 -11.725 0.615 15.557 1.00 4.74 C ATOM 875 NH1 ARG A 78 -11.122 -0.156 16.450 1.00 5.29 N ATOM 876 NH2 ARG A 78 -12.979 1.004 15.758 1.00 5.31 N ATOM 0 H ARG A 78 -6.969 0.160 10.122 1.00 1.55 H new ATOM 0 HA ARG A 78 -9.243 1.429 11.022 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -8.099 -0.908 11.549 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -7.432 -0.053 12.925 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -10.406 -0.123 12.311 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -9.613 -1.313 13.325 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -9.243 0.183 15.050 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -9.126 1.566 13.981 1.00 3.60 H new ATOM 0 HE ARG A 78 -11.590 1.539 13.764 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -10.163 -0.465 16.292 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -11.617 -0.440 17.295 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -13.449 1.588 15.066 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -13.472 0.718 16.604 1.00 5.31 H new ATOM 890 N GLU A 79 -6.571 2.597 12.585 1.00 2.29 N ATOM 891 CA GLU A 79 -6.144 3.684 13.463 1.00 2.94 C ATOM 892 C GLU A 79 -5.827 4.963 12.679 1.00 3.08 C ATOM 893 O GLU A 79 -5.448 5.981 13.261 1.00 3.90 O ATOM 894 CB GLU A 79 -4.950 3.262 14.321 1.00 3.83 C ATOM 895 CG GLU A 79 -3.696 2.910 13.538 1.00 4.30 C ATOM 896 CD GLU A 79 -2.541 2.553 14.451 1.00 5.26 C ATOM 897 OE1 GLU A 79 -1.959 3.462 15.067 1.00 5.65 O ATOM 898 OE2 GLU A 79 -2.203 1.353 14.547 1.00 5.89 O ATOM 0 H GLU A 79 -5.817 2.007 12.234 1.00 2.29 H new ATOM 0 HA GLU A 79 -6.980 3.907 14.126 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -4.714 4.070 15.013 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -5.239 2.401 14.923 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -3.906 2.072 12.874 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -3.413 3.753 12.908 1.00 4.30 H new ATOM 905 N GLY A 80 -5.993 4.908 11.367 1.00 2.54 N ATOM 906 CA GLY A 80 -5.825 6.090 10.543 1.00 3.03 C ATOM 907 C GLY A 80 -7.166 6.673 10.150 1.00 2.53 C ATOM 908 O GLY A 80 -7.338 7.892 10.105 1.00 3.03 O ATOM 0 H GLY A 80 -6.242 4.062 10.854 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -5.245 6.836 11.086 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -5.259 5.836 9.647 1.00 3.03 H new ATOM 912 N ASN A 81 -8.106 5.778 9.873 1.00 1.95 N ATOM 913 CA ASN A 81 -9.485 6.122 9.549 1.00 2.28 C ATOM 914 C ASN A 81 -9.564 6.936 8.259 1.00 1.77 C ATOM 915 O ASN A 81 -9.696 8.160 8.287 1.00 2.29 O ATOM 916 CB ASN A 81 -10.156 6.884 10.700 1.00 3.16 C ATOM 917 CG ASN A 81 -11.664 6.967 10.539 1.00 4.17 C ATOM 918 OD1 ASN A 81 -12.399 6.109 11.031 1.00 4.83 O ATOM 919 ND2 ASN A 81 -12.141 7.995 9.857 1.00 4.72 N ATOM 0 H ASN A 81 -7.928 4.774 9.867 1.00 1.95 H new ATOM 0 HA ASN A 81 -10.024 5.187 9.399 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -9.921 6.392 11.644 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -9.743 7.891 10.754 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -13.147 8.096 9.724 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -11.503 8.686 9.464 1.00 4.72 H new ATOM 926 N GLY A 82 -9.439 6.261 7.129 1.00 1.33 N ATOM 927 CA GLY A 82 -9.615 6.917 5.854 1.00 1.30 C ATOM 928 C GLY A 82 -8.415 6.789 4.936 1.00 1.00 C ATOM 929 O GLY A 82 -8.568 6.800 3.717 1.00 1.04 O ATOM 0 H GLY A 82 -9.218 5.267 7.073 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -10.489 6.497 5.356 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -9.821 7.974 6.024 1.00 1.30 H new ATOM 933 N TYR A 83 -7.225 6.679 5.504 1.00 0.83 N ATOM 934 CA TYR A 83 -6.010 6.639 4.703 1.00 0.60 C ATOM 935 C TYR A 83 -4.814 6.193 5.553 1.00 0.51 C ATOM 936 O TYR A 83 -4.880 6.213 6.781 1.00 0.62 O ATOM 937 CB TYR A 83 -5.742 8.026 4.108 1.00 0.66 C ATOM 938 CG TYR A 83 -4.922 8.916 5.001 1.00 0.95 C ATOM 939 CD1 TYR A 83 -5.530 9.611 6.029 1.00 1.22 C ATOM 940 CD2 TYR A 83 -3.561 9.084 4.805 1.00 1.52 C ATOM 941 CE1 TYR A 83 -4.814 10.452 6.843 1.00 1.81 C ATOM 942 CE2 TYR A 83 -2.827 9.923 5.621 1.00 2.23 C ATOM 943 CZ TYR A 83 -3.369 10.505 6.659 1.00 2.34 C ATOM 944 OH TYR A 83 -2.734 11.453 7.447 1.00 3.05 O ATOM 0 H TYR A 83 -7.073 6.616 6.511 1.00 0.83 H new ATOM 0 HA TYR A 83 -6.145 5.917 3.897 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -5.228 7.910 3.154 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -6.695 8.513 3.899 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -6.590 9.490 6.195 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -3.068 8.553 4.005 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -5.304 11.054 7.594 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -1.786 10.102 5.397 1.00 2.23 H new ATOM 0 HH TYR A 83 -1.770 11.431 7.272 1.00 3.05 H new ATOM 954 N ILE A 84 -3.712 5.823 4.898 1.00 0.42 N ATOM 955 CA ILE A 84 -2.484 5.490 5.618 1.00 0.41 C ATOM 956 C ILE A 84 -1.313 6.327 5.109 1.00 0.38 C ATOM 957 O ILE A 84 -1.388 6.946 4.043 1.00 0.42 O ATOM 958 CB ILE A 84 -2.092 3.990 5.536 1.00 0.51 C ATOM 959 CG1 ILE A 84 -1.619 3.601 4.129 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.250 3.106 5.967 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.734 3.207 3.183 1.00 0.72 C ATOM 0 H ILE A 84 -3.645 5.747 3.883 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.697 5.716 6.663 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.258 3.836 6.221 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -1.072 4.439 3.698 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -0.918 2.771 4.211 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -2.953 2.059 5.902 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.525 3.342 6.995 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.105 3.282 5.314 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.313 2.947 2.212 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -3.268 2.348 3.588 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.425 4.042 3.067 1.00 0.72 H new ATOM 973 N GLY A 85 -0.231 6.328 5.870 1.00 0.40 N ATOM 974 CA GLY A 85 0.948 7.079 5.505 1.00 0.42 C ATOM 975 C GLY A 85 2.028 6.176 4.959 1.00 0.37 C ATOM 976 O GLY A 85 1.910 4.952 5.037 1.00 0.37 O ATOM 0 H GLY A 85 -0.150 5.813 6.747 1.00 0.40 H new ATOM 0 HA2 GLY A 85 0.687 7.829 4.759 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.325 7.614 6.377 1.00 0.42 H new ATOM 980 N PHE A 86 3.065 6.768 4.378 1.00 0.38 N ATOM 981 CA PHE A 86 4.141 6.011 3.763 1.00 0.35 C ATOM 982 C PHE A 86 4.718 4.953 4.709 1.00 0.40 C ATOM 983 O PHE A 86 5.056 3.852 4.278 1.00 0.43 O ATOM 984 CB PHE A 86 5.261 6.944 3.291 1.00 0.39 C ATOM 985 CG PHE A 86 6.446 6.181 2.789 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.510 5.784 1.469 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.520 5.914 3.620 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.618 5.144 0.988 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.623 5.267 3.146 1.00 0.71 C ATOM 990 CZ PHE A 86 8.576 4.667 1.913 1.00 0.65 C ATOM 0 H PHE A 86 3.181 7.780 4.322 1.00 0.38 H new ATOM 0 HA PHE A 86 3.711 5.496 2.904 1.00 0.35 H new ATOM 0 HB2 PHE A 86 4.885 7.592 2.500 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.567 7.590 4.114 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.677 5.981 0.810 1.00 0.48 H new ATOM 0 HD2 PHE A 86 7.484 6.221 4.655 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.759 5.006 -0.074 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.526 5.227 3.737 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.246 3.860 1.658 1.00 0.65 H new ATOM 1000 N ASP A 87 4.833 5.271 5.991 1.00 0.47 N ATOM 1001 CA ASP A 87 5.458 4.342 6.930 1.00 0.57 C ATOM 1002 C ASP A 87 4.537 3.153 7.200 1.00 0.56 C ATOM 1003 O ASP A 87 5.000 2.050 7.484 1.00 0.68 O ATOM 1004 CB ASP A 87 5.829 5.046 8.237 1.00 0.71 C ATOM 1005 CG ASP A 87 6.812 4.237 9.061 1.00 1.38 C ATOM 1006 OD1 ASP A 87 8.020 4.246 8.743 1.00 1.82 O ATOM 1007 OD2 ASP A 87 6.382 3.588 10.041 1.00 2.13 O ATOM 0 H ASP A 87 4.510 6.147 6.402 1.00 0.47 H new ATOM 0 HA ASP A 87 6.377 3.971 6.477 1.00 0.57 H new ATOM 0 HB2 ASP A 87 6.261 6.021 8.013 1.00 0.71 H new ATOM 0 HB3 ASP A 87 4.926 5.224 8.822 1.00 0.71 H new ATOM 1012 N ASP A 88 3.233 3.381 7.067 1.00 0.52 N ATOM 1013 CA ASP A 88 2.245 2.313 7.207 1.00 0.58 C ATOM 1014 C ASP A 88 2.243 1.474 5.937 1.00 0.59 C ATOM 1015 O ASP A 88 1.844 0.316 5.933 1.00 0.80 O ATOM 1016 CB ASP A 88 0.842 2.889 7.436 1.00 0.64 C ATOM 1017 CG ASP A 88 0.806 3.979 8.488 1.00 1.27 C ATOM 1018 OD1 ASP A 88 1.001 5.159 8.144 1.00 2.13 O ATOM 1019 OD2 ASP A 88 0.594 3.653 9.677 1.00 1.21 O ATOM 0 H ASP A 88 2.835 4.297 6.862 1.00 0.52 H new ATOM 0 HA ASP A 88 2.510 1.700 8.069 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.463 3.289 6.495 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.170 2.084 7.734 1.00 0.64 H new ATOM 1024 N PHE A 89 2.695 2.101 4.861 1.00 0.45 N ATOM 1025 CA PHE A 89 2.799 1.489 3.546 1.00 0.45 C ATOM 1026 C PHE A 89 4.056 0.621 3.458 1.00 0.45 C ATOM 1027 O PHE A 89 4.119 -0.348 2.699 1.00 0.46 O ATOM 1028 CB PHE A 89 2.859 2.629 2.525 1.00 0.44 C ATOM 1029 CG PHE A 89 3.177 2.233 1.122 1.00 0.46 C ATOM 1030 CD1 PHE A 89 2.208 1.631 0.344 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.440 2.427 0.591 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.483 1.232 -0.940 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.727 2.027 -0.697 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.792 1.565 -1.495 1.00 0.56 C ATOM 0 H PHE A 89 3.007 3.072 4.879 1.00 0.45 H new ATOM 0 HA PHE A 89 1.944 0.841 3.351 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.898 3.144 2.528 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.607 3.349 2.857 1.00 0.44 H new ATOM 0 HD1 PHE A 89 1.220 1.472 0.751 1.00 0.55 H new ATOM 0 HD2 PHE A 89 5.207 2.895 1.190 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.754 0.688 -1.522 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.743 2.095 -1.057 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.989 1.433 -2.549 1.00 0.56 H new ATOM 1044 N LEU A 90 5.038 0.975 4.266 1.00 0.45 N ATOM 1045 CA LEU A 90 6.359 0.370 4.207 1.00 0.44 C ATOM 1046 C LEU A 90 6.338 -1.082 4.630 1.00 0.43 C ATOM 1047 O LEU A 90 6.856 -1.948 3.923 1.00 0.46 O ATOM 1048 CB LEU A 90 7.295 1.138 5.114 1.00 0.46 C ATOM 1049 CG LEU A 90 8.617 1.547 4.472 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.288 2.630 5.288 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.540 0.349 4.338 1.00 1.14 C ATOM 0 H LEU A 90 4.943 1.693 4.985 1.00 0.45 H new ATOM 0 HA LEU A 90 6.700 0.411 3.173 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.784 2.035 5.464 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.507 0.529 5.993 1.00 0.46 H new ATOM 0 HG LEU A 90 8.406 1.937 3.476 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.230 2.910 4.816 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.636 3.502 5.342 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.483 2.259 6.294 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.477 0.662 3.878 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.741 -0.067 5.325 1.00 1.14 H new ATOM 0 HD23 LEU A 90 9.065 -0.408 3.715 1.00 1.14 H new ATOM 1063 N ASP A 91 5.723 -1.346 5.775 1.00 0.45 N ATOM 1064 CA ASP A 91 5.687 -2.693 6.333 1.00 0.50 C ATOM 1065 C ASP A 91 4.890 -3.641 5.454 1.00 0.52 C ATOM 1066 O ASP A 91 4.817 -4.825 5.734 1.00 0.59 O ATOM 1067 CB ASP A 91 5.106 -2.697 7.744 1.00 0.56 C ATOM 1068 CG ASP A 91 3.772 -1.992 7.851 1.00 1.14 C ATOM 1069 OD1 ASP A 91 2.738 -2.616 7.540 1.00 1.84 O ATOM 1070 OD2 ASP A 91 3.754 -0.820 8.282 1.00 1.85 O ATOM 0 H ASP A 91 5.241 -0.644 6.337 1.00 0.45 H new ATOM 0 HA ASP A 91 6.719 -3.041 6.376 1.00 0.50 H new ATOM 0 HB2 ASP A 91 4.990 -3.728 8.077 1.00 0.56 H new ATOM 0 HB3 ASP A 91 5.815 -2.221 8.421 1.00 0.56 H new ATOM 1075 N ILE A 92 4.306 -3.096 4.402 1.00 0.51 N ATOM 1076 CA ILE A 92 3.508 -3.853 3.453 1.00 0.55 C ATOM 1077 C ILE A 92 4.334 -4.292 2.274 1.00 0.53 C ATOM 1078 O ILE A 92 4.234 -5.431 1.820 1.00 0.60 O ATOM 1079 CB ILE A 92 2.357 -2.992 2.973 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.543 -2.609 4.185 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.521 -3.732 1.939 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.491 -1.557 3.921 1.00 1.30 C ATOM 0 H ILE A 92 4.373 -2.103 4.180 1.00 0.51 H new ATOM 0 HA ILE A 92 3.129 -4.745 3.953 1.00 0.55 H new ATOM 0 HB ILE A 92 2.726 -2.093 2.479 1.00 0.58 H new ATOM 0 HG12 ILE A 92 1.057 -3.502 4.578 1.00 0.65 H new ATOM 0 HG13 ILE A 92 2.217 -2.245 4.961 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.701 -3.094 1.610 1.00 0.62 H new ATOM 0 HG22 ILE A 92 2.145 -3.991 1.084 1.00 0.62 H new ATOM 0 HG23 ILE A 92 1.117 -4.642 2.382 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.047 -1.341 4.844 1.00 1.30 H new ATOM 0 HD12 ILE A 92 0.969 -0.647 3.558 1.00 1.30 H new ATOM 0 HD13 ILE A 92 -0.209 -1.923 3.170 1.00 1.30 H new ATOM 1094 N MET A 93 5.158 -3.391 1.787 1.00 0.47 N ATOM 1095 CA MET A 93 6.086 -3.728 0.733 1.00 0.48 C ATOM 1096 C MET A 93 7.088 -4.723 1.278 1.00 0.49 C ATOM 1097 O MET A 93 7.637 -5.547 0.551 1.00 0.55 O ATOM 1098 CB MET A 93 6.778 -2.474 0.227 1.00 0.50 C ATOM 1099 CG MET A 93 5.801 -1.379 -0.152 1.00 0.61 C ATOM 1100 SD MET A 93 6.117 -0.718 -1.801 1.00 0.57 S ATOM 1101 CE MET A 93 5.941 -2.186 -2.810 1.00 0.63 C ATOM 0 H MET A 93 5.204 -2.422 2.103 1.00 0.47 H new ATOM 0 HA MET A 93 5.557 -4.175 -0.109 1.00 0.48 H new ATOM 0 HB2 MET A 93 7.454 -2.102 0.997 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.389 -2.726 -0.640 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.785 -1.771 -0.109 1.00 0.61 H new ATOM 0 HG3 MET A 93 5.862 -0.572 0.578 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.857 -2.349 -3.379 1.00 0.63 H new ATOM 0 HE2 MET A 93 5.754 -3.048 -2.169 1.00 0.63 H new ATOM 0 HE3 MET A 93 5.105 -2.057 -3.498 1.00 0.63 H new ATOM 1111 N THR A 94 7.293 -4.648 2.586 1.00 0.48 N ATOM 1112 CA THR A 94 8.099 -5.625 3.282 1.00 0.54 C ATOM 1113 C THR A 94 7.223 -6.715 3.897 1.00 0.61 C ATOM 1114 O THR A 94 7.730 -7.686 4.451 1.00 0.74 O ATOM 1115 CB THR A 94 8.952 -4.963 4.377 1.00 0.59 C ATOM 1116 OG1 THR A 94 8.111 -4.326 5.344 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.884 -3.935 3.766 1.00 0.60 C ATOM 0 H THR A 94 6.908 -3.916 3.183 1.00 0.48 H new ATOM 0 HA THR A 94 8.766 -6.080 2.550 1.00 0.54 H new ATOM 0 HB THR A 94 9.542 -5.737 4.868 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.754 -3.494 4.969 1.00 0.64 H new ATOM 0 HG21 THR A 94 10.482 -3.474 4.552 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.543 -4.423 3.047 1.00 0.60 H new ATOM 0 HG23 THR A 94 9.298 -3.168 3.259 1.00 0.60 H new ATOM 1125 N GLU A 95 5.908 -6.567 3.789 1.00 0.58 N ATOM 1126 CA GLU A 95 4.995 -7.538 4.372 1.00 0.68 C ATOM 1127 C GLU A 95 5.010 -8.817 3.564 1.00 0.71 C ATOM 1128 O GLU A 95 5.432 -9.877 4.030 1.00 0.79 O ATOM 1129 CB GLU A 95 3.563 -7.011 4.435 1.00 0.72 C ATOM 1130 CG GLU A 95 2.641 -7.874 5.269 1.00 0.92 C ATOM 1131 CD GLU A 95 2.910 -7.708 6.748 1.00 1.32 C ATOM 1132 OE1 GLU A 95 3.912 -8.251 7.233 1.00 1.67 O ATOM 1133 OE2 GLU A 95 2.113 -7.045 7.436 1.00 2.09 O ATOM 0 H GLU A 95 5.455 -5.791 3.307 1.00 0.58 H new ATOM 0 HA GLU A 95 5.337 -7.728 5.389 1.00 0.68 H new ATOM 0 HB2 GLU A 95 3.573 -6.001 4.845 1.00 0.72 H new ATOM 0 HB3 GLU A 95 3.165 -6.940 3.423 1.00 0.72 H new ATOM 0 HG2 GLU A 95 1.605 -7.612 5.055 1.00 0.92 H new ATOM 0 HG3 GLU A 95 2.770 -8.920 4.990 1.00 0.92 H new ATOM 1140 N LYS A 96 4.569 -8.694 2.335 1.00 0.68 N ATOM 1141 CA LYS A 96 4.454 -9.830 1.446 1.00 0.75 C ATOM 1142 C LYS A 96 5.802 -10.475 1.075 1.00 0.77 C ATOM 1143 O LYS A 96 5.811 -11.488 0.388 1.00 0.90 O ATOM 1144 CB LYS A 96 3.684 -9.470 0.158 1.00 0.78 C ATOM 1145 CG LYS A 96 3.750 -8.004 -0.288 1.00 0.75 C ATOM 1146 CD LYS A 96 5.159 -7.426 -0.263 1.00 0.89 C ATOM 1147 CE LYS A 96 6.150 -8.269 -1.013 1.00 0.80 C ATOM 1148 NZ LYS A 96 6.153 -7.985 -2.476 1.00 1.16 N ATOM 0 H LYS A 96 4.280 -7.807 1.922 1.00 0.68 H new ATOM 0 HA LYS A 96 3.891 -10.570 2.015 1.00 0.75 H new ATOM 0 HB2 LYS A 96 4.065 -10.091 -0.653 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.637 -9.737 0.300 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.349 -7.921 -1.298 1.00 0.75 H new ATOM 0 HG3 LYS A 96 3.109 -7.406 0.359 1.00 0.75 H new ATOM 0 HD2 LYS A 96 5.143 -6.424 -0.693 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.486 -7.324 0.772 1.00 0.89 H new ATOM 0 HE2 LYS A 96 7.148 -8.094 -0.611 1.00 0.80 H new ATOM 0 HE3 LYS A 96 5.921 -9.322 -0.852 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 6.854 -8.593 -2.946 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 5.209 -8.177 -2.869 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 6.398 -6.987 -2.635 1.00 1.16 H new ATOM 1162 N ILE A 97 6.943 -9.900 1.483 1.00 0.72 N ATOM 1163 CA ILE A 97 8.230 -10.502 1.115 1.00 0.78 C ATOM 1164 C ILE A 97 8.750 -11.448 2.194 1.00 0.86 C ATOM 1165 O ILE A 97 9.020 -12.611 1.917 1.00 0.97 O ATOM 1166 CB ILE A 97 9.346 -9.488 0.745 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.320 -8.247 1.628 1.00 0.73 C ATOM 1168 CG2 ILE A 97 9.272 -9.101 -0.720 1.00 0.90 C ATOM 1169 CD1 ILE A 97 10.313 -8.297 2.770 1.00 0.79 C ATOM 0 H ILE A 97 7.002 -9.052 2.046 1.00 0.72 H new ATOM 0 HA ILE A 97 8.000 -11.061 0.208 1.00 0.78 H new ATOM 0 HB ILE A 97 10.296 -9.992 0.924 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.528 -7.370 1.015 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.317 -8.121 2.035 1.00 0.73 H new ATOM 0 HG21 ILE A 97 10.066 -8.390 -0.949 1.00 0.90 H new ATOM 0 HG22 ILE A 97 9.392 -9.991 -1.338 1.00 0.90 H new ATOM 0 HG23 ILE A 97 8.305 -8.644 -0.927 1.00 0.90 H new ATOM 0 HD11 ILE A 97 10.239 -7.381 3.357 1.00 0.79 H new ATOM 0 HD12 ILE A 97 10.093 -9.154 3.406 1.00 0.79 H new ATOM 0 HD13 ILE A 97 11.323 -8.391 2.370 1.00 0.79 H new ATOM 1181 N LYS A 98 8.873 -10.966 3.429 1.00 0.93 N ATOM 1182 CA LYS A 98 9.397 -11.797 4.510 1.00 1.13 C ATOM 1183 C LYS A 98 8.368 -12.835 4.946 1.00 1.19 C ATOM 1184 O LYS A 98 8.692 -13.795 5.639 1.00 1.39 O ATOM 1185 CB LYS A 98 9.880 -10.940 5.698 1.00 1.33 C ATOM 1186 CG LYS A 98 8.904 -9.865 6.151 1.00 1.54 C ATOM 1187 CD LYS A 98 7.710 -10.445 6.885 1.00 1.29 C ATOM 1188 CE LYS A 98 6.491 -9.559 6.738 1.00 1.14 C ATOM 1189 NZ LYS A 98 6.598 -8.295 7.512 1.00 1.56 N ATOM 0 H LYS A 98 8.621 -10.017 3.704 1.00 0.93 H new ATOM 0 HA LYS A 98 10.266 -12.333 4.129 1.00 1.13 H new ATOM 0 HB2 LYS A 98 10.089 -11.599 6.541 1.00 1.33 H new ATOM 0 HB3 LYS A 98 10.821 -10.464 5.424 1.00 1.33 H new ATOM 0 HG2 LYS A 98 9.420 -9.159 6.802 1.00 1.54 H new ATOM 0 HG3 LYS A 98 8.557 -9.303 5.284 1.00 1.54 H new ATOM 0 HD2 LYS A 98 7.489 -11.439 6.496 1.00 1.29 H new ATOM 0 HD3 LYS A 98 7.952 -10.563 7.941 1.00 1.29 H new ATOM 0 HE2 LYS A 98 6.345 -9.322 5.684 1.00 1.14 H new ATOM 0 HE3 LYS A 98 5.608 -10.107 7.067 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 5.647 -7.905 7.672 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 7.053 -8.486 8.428 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 7.169 -7.609 6.979 1.00 1.56 H new ATOM 1203 N ASN A 99 7.121 -12.626 4.546 1.00 1.11 N ATOM 1204 CA ASN A 99 6.085 -13.627 4.755 1.00 1.24 C ATOM 1205 C ASN A 99 5.868 -14.403 3.471 1.00 1.27 C ATOM 1206 O ASN A 99 5.480 -15.567 3.480 1.00 1.57 O ATOM 1207 CB ASN A 99 4.775 -12.973 5.204 1.00 1.30 C ATOM 1208 CG ASN A 99 3.737 -13.989 5.643 1.00 1.53 C ATOM 1209 OD1 ASN A 99 2.918 -14.451 4.711 1.00 1.97 O flip ATOM 1210 ND2 ASN A 99 3.670 -14.351 6.817 1.00 1.86 N flip ATOM 0 H ASN A 99 6.804 -11.777 4.078 1.00 1.11 H new ATOM 0 HA ASN A 99 6.409 -14.308 5.542 1.00 1.24 H new ATOM 0 HB2 ASN A 99 4.978 -12.288 6.027 1.00 1.30 H new ATOM 0 HB3 ASN A 99 4.371 -12.377 4.386 1.00 1.30 H new ATOM 0 HD21 ASN A 99 4.320 -13.971 7.506 1.00 1.86 H new ATOM 0 HD22 ASN A 99 2.965 -15.031 7.102 1.00 1.86 H new ATOM 1217 N ARG A 100 6.162 -13.723 2.379 1.00 1.20 N ATOM 1218 CA ARG A 100 6.001 -14.245 1.026 1.00 1.28 C ATOM 1219 C ARG A 100 4.657 -14.931 0.840 1.00 1.61 C ATOM 1220 O ARG A 100 4.567 -16.156 0.757 1.00 1.75 O ATOM 1221 CB ARG A 100 7.150 -15.178 0.642 1.00 1.26 C ATOM 1222 CG ARG A 100 8.127 -14.557 -0.348 1.00 1.58 C ATOM 1223 CD ARG A 100 7.407 -14.036 -1.585 1.00 1.70 C ATOM 1224 NE ARG A 100 6.608 -15.076 -2.238 1.00 2.35 N ATOM 1225 CZ ARG A 100 5.440 -14.855 -2.841 1.00 2.88 C ATOM 1226 NH1 ARG A 100 4.939 -13.627 -2.912 1.00 2.86 N ATOM 1227 NH2 ARG A 100 4.779 -15.868 -3.382 1.00 3.81 N ATOM 0 H ARG A 100 6.528 -12.771 2.403 1.00 1.20 H new ATOM 0 HA ARG A 100 6.028 -13.389 0.352 1.00 1.28 H new ATOM 0 HB2 ARG A 100 7.691 -15.466 1.543 1.00 1.26 H new ATOM 0 HB3 ARG A 100 6.739 -16.091 0.211 1.00 1.26 H new ATOM 0 HG2 ARG A 100 8.665 -13.740 0.133 1.00 1.58 H new ATOM 0 HG3 ARG A 100 8.870 -15.298 -0.642 1.00 1.58 H new ATOM 0 HD2 ARG A 100 6.760 -13.205 -1.304 1.00 1.70 H new ATOM 0 HD3 ARG A 100 8.139 -13.645 -2.292 1.00 1.70 H new ATOM 0 HE ARG A 100 6.969 -16.030 -2.231 1.00 2.35 H new ATOM 0 HH11 ARG A 100 5.449 -12.844 -2.503 1.00 2.86 H new ATOM 0 HH12 ARG A 100 4.045 -13.467 -3.375 1.00 2.86 H new ATOM 0 HH21 ARG A 100 5.164 -16.811 -3.336 1.00 3.81 H new ATOM 0 HH22 ARG A 100 3.885 -15.705 -3.845 1.00 3.81 H new ATOM 1241 N ASP A 101 3.613 -14.124 0.804 1.00 2.03 N ATOM 1242 CA ASP A 101 2.272 -14.629 0.567 1.00 2.53 C ATOM 1243 C ASP A 101 1.848 -14.318 -0.857 1.00 2.92 C ATOM 1244 O ASP A 101 1.684 -15.267 -1.645 1.00 3.13 O ATOM 1245 CB ASP A 101 1.273 -14.030 1.557 1.00 3.31 C ATOM 1246 CG ASP A 101 -0.126 -14.583 1.352 1.00 3.89 C ATOM 1247 OD1 ASP A 101 -0.352 -15.772 1.662 1.00 4.02 O ATOM 1248 OD2 ASP A 101 -1.009 -13.831 0.893 1.00 4.34 O ATOM 1249 OXT ASP A 101 1.717 -13.123 -1.189 1.00 3.41 O ATOM 0 H ASP A 101 3.667 -13.114 0.936 1.00 2.03 H new ATOM 0 HA ASP A 101 2.283 -15.709 0.713 1.00 2.53 H new ATOM 0 HB2 ASP A 101 1.601 -14.239 2.575 1.00 3.31 H new ATOM 0 HB3 ASP A 101 1.255 -12.946 1.444 1.00 3.31 H new TER 1254 ASP A 101