USER MOD reduce.3.24.130724 H: found=0, std=0, add=501, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 500 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 109 MET CE :methyl -160:sc= -1.99 (180deg=-2.28!) USER MOD Set 1.2: A 145 MET CE :methyl 170:sc= -0.326 (180deg=-0.398) USER MOD Single : A 94 LYS NZ :NH3+ -159:sc= -1.11 (180deg=-1.73) USER MOD Single : A 97 ASN : amide:sc= -0.989 K(o=-0.99,f=-5.2!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot 180:sc= -0.174 USER MOD Single : A 107 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.32) USER MOD Single : A 110 THR OG1 : rot -74:sc= -0.771! USER MOD Single : A 111 ASN : amide:sc= -0.0767 K(o=-0.077,f=-2.1!) USER MOD Single : A 115 LYS NZ :NH3+ -157:sc= -1.56! (180deg=-2.16) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0.0146 USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 GLN : amide:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 137 ASN : amide:sc= -0.626! C(o=-0.63!,f=-6.8!) USER MOD Single : A 138 TYR OH : rot 165:sc= 0 USER MOD Single : A 143 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.71) USER MOD Single : A 144 MET CE :methyl 172:sc= 0 (180deg=-0.0965) USER MOD Single : A 146 THR OG1 : rot -86:sc= 0.798 USER MOD Single : A 148 LYS NZ :NH3+ 158:sc= -0.101 (180deg=-0.795) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 82 11.465 14.013 1.255 1.00 0.23 N ATOM 2 CA GLU A 82 12.839 14.285 0.747 1.00 0.25 C ATOM 3 C GLU A 82 13.184 15.753 0.963 1.00 0.20 C ATOM 4 O GLU A 82 14.185 16.076 1.572 1.00 0.19 O ATOM 5 CB GLU A 82 12.912 13.948 -0.753 1.00 0.48 C ATOM 6 CG GLU A 82 13.200 12.456 -0.935 1.00 1.68 C ATOM 7 CD GLU A 82 13.271 12.124 -2.427 1.00 1.54 C ATOM 8 OE1 GLU A 82 12.926 12.982 -3.222 1.00 1.97 O ATOM 9 OE2 GLU A 82 13.671 11.017 -2.749 1.00 1.71 O ATOM 0 HA GLU A 82 13.553 13.665 1.289 1.00 0.25 H new ATOM 0 HB2 GLU A 82 11.972 14.208 -1.240 1.00 0.48 H new ATOM 0 HB3 GLU A 82 13.693 14.540 -1.231 1.00 0.48 H new ATOM 0 HG2 GLU A 82 14.140 12.195 -0.449 1.00 1.68 H new ATOM 0 HG3 GLU A 82 12.419 11.864 -0.457 1.00 1.68 H new ATOM 15 N GLU A 83 12.382 16.650 0.477 1.00 0.19 N ATOM 16 CA GLU A 83 12.675 18.098 0.656 1.00 0.16 C ATOM 17 C GLU A 83 12.935 18.393 2.133 1.00 0.11 C ATOM 18 O GLU A 83 13.688 19.282 2.479 1.00 0.11 O ATOM 19 CB GLU A 83 11.490 18.938 0.141 1.00 0.22 C ATOM 20 CG GLU A 83 10.358 18.997 1.180 1.00 0.78 C ATOM 21 CD GLU A 83 9.099 19.563 0.521 1.00 0.97 C ATOM 22 OE1 GLU A 83 9.157 19.864 -0.659 1.00 2.22 O ATOM 23 OE2 GLU A 83 8.098 19.686 1.208 1.00 0.99 O ATOM 0 H GLU A 83 11.528 16.444 -0.041 1.00 0.19 H new ATOM 0 HA GLU A 83 13.565 18.361 0.084 1.00 0.16 H new ATOM 0 HB2 GLU A 83 11.829 19.948 -0.089 1.00 0.22 H new ATOM 0 HB3 GLU A 83 11.113 18.509 -0.788 1.00 0.22 H new ATOM 0 HG2 GLU A 83 10.159 18.001 1.576 1.00 0.78 H new ATOM 0 HG3 GLU A 83 10.654 19.622 2.023 1.00 0.78 H new ATOM 30 N GLU A 84 12.322 17.649 3.001 1.00 0.09 N ATOM 31 CA GLU A 84 12.536 17.877 4.455 1.00 0.07 C ATOM 32 C GLU A 84 13.995 17.595 4.805 1.00 0.08 C ATOM 33 O GLU A 84 14.638 18.371 5.483 1.00 0.13 O ATOM 34 CB GLU A 84 11.625 16.951 5.264 1.00 0.08 C ATOM 35 CG GLU A 84 10.163 17.272 4.950 1.00 0.30 C ATOM 36 CD GLU A 84 9.251 16.350 5.762 1.00 1.19 C ATOM 37 OE1 GLU A 84 9.729 15.321 6.211 1.00 1.64 O ATOM 38 OE2 GLU A 84 8.090 16.689 5.922 1.00 2.28 O ATOM 0 H GLU A 84 11.680 16.891 2.769 1.00 0.09 H new ATOM 0 HA GLU A 84 12.298 18.913 4.696 1.00 0.07 H new ATOM 0 HB2 GLU A 84 11.840 15.910 5.022 1.00 0.08 H new ATOM 0 HB3 GLU A 84 11.815 17.077 6.330 1.00 0.08 H new ATOM 0 HG2 GLU A 84 9.949 18.314 5.188 1.00 0.30 H new ATOM 0 HG3 GLU A 84 9.972 17.143 3.885 1.00 0.30 H new ATOM 45 N ILE A 85 14.532 16.506 4.338 1.00 0.09 N ATOM 46 CA ILE A 85 15.960 16.215 4.646 1.00 0.14 C ATOM 47 C ILE A 85 16.800 17.353 4.062 1.00 0.08 C ATOM 48 O ILE A 85 17.753 17.804 4.666 1.00 0.09 O ATOM 49 CB ILE A 85 16.372 14.849 4.025 1.00 0.20 C ATOM 50 CG1 ILE A 85 15.849 13.697 4.931 1.00 0.27 C ATOM 51 CG2 ILE A 85 17.911 14.773 3.871 1.00 0.21 C ATOM 52 CD1 ILE A 85 16.602 12.385 4.660 1.00 0.30 C ATOM 0 H ILE A 85 14.053 15.812 3.764 1.00 0.09 H new ATOM 0 HA ILE A 85 16.118 16.148 5.722 1.00 0.14 H new ATOM 0 HB ILE A 85 15.930 14.750 3.034 1.00 0.20 H new ATOM 0 HG12 ILE A 85 15.965 13.975 5.979 1.00 0.27 H new ATOM 0 HG13 ILE A 85 14.783 13.550 4.756 1.00 0.27 H new ATOM 0 HG21 ILE A 85 18.186 13.812 3.435 1.00 0.21 H new ATOM 0 HG22 ILE A 85 18.252 15.578 3.219 1.00 0.21 H new ATOM 0 HG23 ILE A 85 18.380 14.875 4.850 1.00 0.21 H new ATOM 0 HD11 ILE A 85 16.212 11.601 5.309 1.00 0.30 H new ATOM 0 HD12 ILE A 85 16.465 12.095 3.618 1.00 0.30 H new ATOM 0 HD13 ILE A 85 17.664 12.527 4.860 1.00 0.30 H new ATOM 64 N ARG A 86 16.467 17.813 2.887 1.00 0.06 N ATOM 65 CA ARG A 86 17.269 18.904 2.274 1.00 0.09 C ATOM 66 C ARG A 86 17.073 20.197 3.058 1.00 0.11 C ATOM 67 O ARG A 86 18.011 20.947 3.243 1.00 0.17 O ATOM 68 CB ARG A 86 16.848 19.107 0.823 1.00 0.14 C ATOM 69 CG ARG A 86 17.222 17.871 0.004 1.00 0.60 C ATOM 70 CD ARG A 86 16.794 18.074 -1.450 1.00 0.60 C ATOM 71 NE ARG A 86 17.136 16.860 -2.240 1.00 0.90 N ATOM 72 CZ ARG A 86 16.613 16.682 -3.421 1.00 1.64 C ATOM 73 NH1 ARG A 86 15.783 17.564 -3.906 1.00 2.72 N ATOM 74 NH2 ARG A 86 16.916 15.620 -4.117 1.00 1.61 N ATOM 0 H ARG A 86 15.679 17.482 2.330 1.00 0.06 H new ATOM 0 HA ARG A 86 18.323 18.628 2.302 1.00 0.09 H new ATOM 0 HB2 ARG A 86 15.774 19.282 0.766 1.00 0.14 H new ATOM 0 HB3 ARG A 86 17.337 19.990 0.412 1.00 0.14 H new ATOM 0 HG2 ARG A 86 18.297 17.698 0.057 1.00 0.60 H new ATOM 0 HG3 ARG A 86 16.736 16.987 0.417 1.00 0.60 H new ATOM 0 HD2 ARG A 86 15.722 18.265 -1.502 1.00 0.60 H new ATOM 0 HD3 ARG A 86 17.294 18.947 -1.869 1.00 0.60 H new ATOM 0 HE ARG A 86 17.780 16.167 -1.858 1.00 0.90 H new ATOM 0 HH11 ARG A 86 15.543 18.392 -3.361 1.00 2.72 H new ATOM 0 HH12 ARG A 86 15.374 17.425 -4.830 1.00 2.72 H new ATOM 0 HH21 ARG A 86 17.562 14.929 -3.737 1.00 1.61 H new ATOM 0 HH22 ARG A 86 16.506 15.482 -5.041 1.00 1.61 H new ATOM 88 N GLU A 87 15.879 20.508 3.516 1.00 0.09 N ATOM 89 CA GLU A 87 15.698 21.783 4.258 1.00 0.12 C ATOM 90 C GLU A 87 16.410 21.699 5.605 1.00 0.10 C ATOM 91 O GLU A 87 16.982 22.671 6.060 1.00 0.10 O ATOM 92 CB GLU A 87 14.202 22.128 4.416 1.00 0.14 C ATOM 93 CG GLU A 87 13.672 22.715 3.103 1.00 0.39 C ATOM 94 CD GLU A 87 14.263 24.110 2.888 1.00 1.85 C ATOM 95 OE1 GLU A 87 14.703 24.701 3.861 1.00 3.05 O ATOM 96 OE2 GLU A 87 14.266 24.564 1.756 1.00 2.39 O ATOM 0 H GLU A 87 15.040 19.939 3.406 1.00 0.09 H new ATOM 0 HA GLU A 87 16.147 22.595 3.686 1.00 0.12 H new ATOM 0 HB2 GLU A 87 13.638 21.234 4.681 1.00 0.14 H new ATOM 0 HB3 GLU A 87 14.066 22.843 5.227 1.00 0.14 H new ATOM 0 HG2 GLU A 87 13.937 22.065 2.269 1.00 0.39 H new ATOM 0 HG3 GLU A 87 12.584 22.771 3.131 1.00 0.39 H new ATOM 103 N ALA A 88 16.436 20.561 6.242 1.00 0.07 N ATOM 104 CA ALA A 88 17.173 20.489 7.520 1.00 0.06 C ATOM 105 C ALA A 88 18.623 20.753 7.173 1.00 0.04 C ATOM 106 O ALA A 88 19.267 21.603 7.729 1.00 0.06 O ATOM 107 CB ALA A 88 17.037 19.086 8.116 1.00 0.05 C ATOM 0 H ALA A 88 15.987 19.698 5.936 1.00 0.07 H new ATOM 0 HA ALA A 88 16.791 21.205 8.248 1.00 0.06 H new ATOM 0 HB1 ALA A 88 17.582 19.037 9.059 1.00 0.05 H new ATOM 0 HB2 ALA A 88 15.984 18.867 8.294 1.00 0.05 H new ATOM 0 HB3 ALA A 88 17.448 18.354 7.421 1.00 0.05 H new ATOM 113 N PHE A 89 19.144 20.052 6.210 1.00 0.05 N ATOM 114 CA PHE A 89 20.548 20.309 5.833 1.00 0.06 C ATOM 115 C PHE A 89 20.699 21.813 5.546 1.00 0.07 C ATOM 116 O PHE A 89 21.669 22.427 5.944 1.00 0.08 O ATOM 117 CB PHE A 89 20.943 19.448 4.619 1.00 0.07 C ATOM 118 CG PHE A 89 21.439 18.098 5.105 1.00 0.07 C ATOM 119 CD1 PHE A 89 22.589 18.035 5.908 1.00 0.09 C ATOM 120 CD2 PHE A 89 20.756 16.913 4.767 1.00 0.06 C ATOM 121 CE1 PHE A 89 23.050 16.818 6.371 1.00 0.11 C ATOM 122 CE2 PHE A 89 21.238 15.672 5.250 1.00 0.09 C ATOM 123 CZ PHE A 89 22.396 15.648 6.060 1.00 0.11 C ATOM 0 H PHE A 89 18.665 19.325 5.678 1.00 0.05 H new ATOM 0 HA PHE A 89 21.221 20.033 6.645 1.00 0.06 H new ATOM 0 HB2 PHE A 89 20.087 19.318 3.957 1.00 0.07 H new ATOM 0 HB3 PHE A 89 21.720 19.948 4.041 1.00 0.07 H new ATOM 0 HD1 PHE A 89 23.116 18.942 6.165 1.00 0.09 H new ATOM 0 HD2 PHE A 89 19.873 16.951 4.146 1.00 0.06 H new ATOM 0 HE1 PHE A 89 23.937 16.784 6.986 1.00 0.11 H new ATOM 0 HE2 PHE A 89 20.726 14.754 5.002 1.00 0.09 H new ATOM 0 HZ PHE A 89 22.769 14.707 6.437 1.00 0.11 H new ATOM 133 N ARG A 90 19.735 22.425 4.900 1.00 0.07 N ATOM 134 CA ARG A 90 19.805 23.894 4.636 1.00 0.07 C ATOM 135 C ARG A 90 19.749 24.651 5.965 1.00 0.06 C ATOM 136 O ARG A 90 20.415 25.652 6.136 1.00 0.07 O ATOM 137 CB ARG A 90 18.625 24.309 3.754 1.00 0.06 C ATOM 138 CG ARG A 90 18.813 25.756 3.279 1.00 0.35 C ATOM 139 CD ARG A 90 17.522 26.267 2.600 1.00 0.34 C ATOM 140 NE ARG A 90 17.868 27.028 1.356 1.00 1.93 N ATOM 141 CZ ARG A 90 18.806 27.939 1.356 1.00 3.33 C ATOM 142 NH1 ARG A 90 19.378 28.300 2.471 1.00 4.69 N ATOM 143 NH2 ARG A 90 19.146 28.520 0.238 1.00 3.73 N ATOM 0 H ARG A 90 18.898 21.965 4.543 1.00 0.07 H new ATOM 0 HA ARG A 90 20.738 24.131 4.124 1.00 0.07 H new ATOM 0 HB2 ARG A 90 18.549 23.642 2.895 1.00 0.06 H new ATOM 0 HB3 ARG A 90 17.693 24.218 4.312 1.00 0.06 H new ATOM 0 HG2 ARG A 90 19.064 26.395 4.126 1.00 0.35 H new ATOM 0 HG3 ARG A 90 19.647 25.811 2.579 1.00 0.35 H new ATOM 0 HD2 ARG A 90 16.873 25.427 2.354 1.00 0.34 H new ATOM 0 HD3 ARG A 90 16.968 26.907 3.287 1.00 0.34 H new ATOM 0 HE ARG A 90 17.362 26.831 0.493 1.00 1.93 H new ATOM 0 HH11 ARG A 90 19.094 27.871 3.352 1.00 4.69 H new ATOM 0 HH12 ARG A 90 20.109 29.011 2.462 1.00 4.69 H new ATOM 0 HH21 ARG A 90 18.680 28.263 -0.632 1.00 3.73 H new ATOM 0 HH22 ARG A 90 19.877 29.231 0.235 1.00 3.73 H new ATOM 157 N VAL A 91 18.989 24.180 6.926 1.00 0.06 N ATOM 158 CA VAL A 91 18.939 24.877 8.246 1.00 0.06 C ATOM 159 C VAL A 91 20.363 24.890 8.784 1.00 0.09 C ATOM 160 O VAL A 91 20.727 25.691 9.623 1.00 0.11 O ATOM 161 CB VAL A 91 18.023 24.079 9.213 1.00 0.04 C ATOM 162 CG1 VAL A 91 18.499 24.206 10.670 1.00 0.06 C ATOM 163 CG2 VAL A 91 16.580 24.591 9.103 1.00 0.02 C ATOM 0 H VAL A 91 18.405 23.347 6.852 1.00 0.06 H new ATOM 0 HA VAL A 91 18.545 25.889 8.150 1.00 0.06 H new ATOM 0 HB VAL A 91 18.069 23.028 8.927 1.00 0.04 H new ATOM 0 HG11 VAL A 91 17.836 23.636 11.320 1.00 0.06 H new ATOM 0 HG12 VAL A 91 19.514 23.818 10.756 1.00 0.06 H new ATOM 0 HG13 VAL A 91 18.485 25.255 10.967 1.00 0.06 H new ATOM 0 HG21 VAL A 91 15.941 24.028 9.783 1.00 0.02 H new ATOM 0 HG22 VAL A 91 16.548 25.648 9.367 1.00 0.02 H new ATOM 0 HG23 VAL A 91 16.225 24.461 8.081 1.00 0.02 H new ATOM 173 N PHE A 92 21.159 23.974 8.313 1.00 0.10 N ATOM 174 CA PHE A 92 22.555 23.861 8.776 1.00 0.13 C ATOM 175 C PHE A 92 23.487 24.498 7.750 1.00 0.17 C ATOM 176 O PHE A 92 24.686 24.312 7.792 1.00 0.19 O ATOM 177 CB PHE A 92 22.847 22.380 8.972 1.00 0.12 C ATOM 178 CG PHE A 92 22.289 21.984 10.323 1.00 0.11 C ATOM 179 CD1 PHE A 92 20.963 21.527 10.479 1.00 0.07 C ATOM 180 CD2 PHE A 92 23.097 22.162 11.431 1.00 0.17 C ATOM 181 CE1 PHE A 92 20.465 21.259 11.751 1.00 0.13 C ATOM 182 CE2 PHE A 92 22.604 21.876 12.713 1.00 0.21 C ATOM 183 CZ PHE A 92 21.279 21.430 12.868 1.00 0.19 C ATOM 0 H PHE A 92 20.888 23.286 7.610 1.00 0.10 H new ATOM 0 HA PHE A 92 22.713 24.387 9.718 1.00 0.13 H new ATOM 0 HB2 PHE A 92 22.388 21.790 8.179 1.00 0.12 H new ATOM 0 HB3 PHE A 92 23.920 22.191 8.929 1.00 0.12 H new ATOM 0 HD1 PHE A 92 20.335 21.385 9.612 1.00 0.07 H new ATOM 0 HD2 PHE A 92 24.108 22.521 11.309 1.00 0.17 H new ATOM 0 HE1 PHE A 92 19.447 20.918 11.872 1.00 0.13 H new ATOM 0 HE2 PHE A 92 23.240 21.998 13.578 1.00 0.21 H new ATOM 0 HZ PHE A 92 20.892 21.220 13.854 1.00 0.19 H new ATOM 193 N ASP A 93 22.949 25.301 6.869 1.00 0.20 N ATOM 194 CA ASP A 93 23.785 26.027 5.865 1.00 0.24 C ATOM 195 C ASP A 93 23.306 27.484 5.837 1.00 0.45 C ATOM 196 O ASP A 93 22.386 27.858 5.137 1.00 0.55 O ATOM 197 CB ASP A 93 23.626 25.391 4.484 1.00 0.27 C ATOM 198 CG ASP A 93 24.575 26.069 3.495 1.00 0.32 C ATOM 199 OD1 ASP A 93 25.339 26.918 3.925 1.00 1.46 O ATOM 200 OD2 ASP A 93 24.522 25.729 2.324 1.00 1.03 O ATOM 0 H ASP A 93 21.949 25.488 6.802 1.00 0.20 H new ATOM 0 HA ASP A 93 24.840 25.975 6.135 1.00 0.24 H new ATOM 0 HB2 ASP A 93 23.841 24.324 4.537 1.00 0.27 H new ATOM 0 HB3 ASP A 93 22.596 25.492 4.142 1.00 0.27 H new ATOM 205 N LYS A 94 23.920 28.272 6.671 1.00 0.56 N ATOM 206 CA LYS A 94 23.522 29.705 6.815 1.00 0.76 C ATOM 207 C LYS A 94 23.643 30.469 5.502 1.00 0.71 C ATOM 208 O LYS A 94 22.998 31.477 5.294 1.00 0.85 O ATOM 209 CB LYS A 94 24.450 30.361 7.842 1.00 0.95 C ATOM 210 CG LYS A 94 24.148 29.801 9.235 1.00 1.08 C ATOM 211 CD LYS A 94 24.954 30.567 10.291 1.00 1.67 C ATOM 212 CE LYS A 94 26.456 30.433 10.011 1.00 2.57 C ATOM 213 NZ LYS A 94 26.761 29.057 9.528 1.00 3.98 N ATOM 0 H LYS A 94 24.693 27.983 7.270 1.00 0.56 H new ATOM 0 HA LYS A 94 22.479 29.737 7.130 1.00 0.76 H new ATOM 0 HB2 LYS A 94 25.491 30.172 7.580 1.00 0.95 H new ATOM 0 HB3 LYS A 94 24.311 31.442 7.835 1.00 0.95 H new ATOM 0 HG2 LYS A 94 23.082 29.885 9.447 1.00 1.08 H new ATOM 0 HG3 LYS A 94 24.398 28.741 9.272 1.00 1.08 H new ATOM 0 HD2 LYS A 94 24.668 31.619 10.285 1.00 1.67 H new ATOM 0 HD3 LYS A 94 24.726 30.180 11.284 1.00 1.67 H new ATOM 0 HE2 LYS A 94 26.762 31.166 9.265 1.00 2.57 H new ATOM 0 HE3 LYS A 94 27.024 30.644 10.917 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 27.770 28.853 9.677 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 26.187 28.369 10.056 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 26.539 28.988 8.514 1.00 3.98 H new ATOM 227 N ASP A 95 24.489 30.011 4.633 1.00 0.59 N ATOM 228 CA ASP A 95 24.697 30.722 3.334 1.00 0.54 C ATOM 229 C ASP A 95 23.923 30.046 2.203 1.00 0.19 C ATOM 230 O ASP A 95 24.104 30.379 1.049 1.00 0.21 O ATOM 231 CB ASP A 95 26.186 30.702 2.995 1.00 0.81 C ATOM 232 CG ASP A 95 26.944 31.599 3.975 1.00 1.98 C ATOM 233 OD1 ASP A 95 26.311 32.448 4.580 1.00 2.32 O ATOM 234 OD2 ASP A 95 28.144 31.422 4.104 1.00 3.10 O ATOM 0 H ASP A 95 25.053 29.170 4.760 1.00 0.59 H new ATOM 0 HA ASP A 95 24.335 31.745 3.437 1.00 0.54 H new ATOM 0 HB2 ASP A 95 26.568 29.683 3.048 1.00 0.81 H new ATOM 0 HB3 ASP A 95 26.342 31.048 1.973 1.00 0.81 H new ATOM 239 N GLY A 96 23.044 29.120 2.517 1.00 0.07 N ATOM 240 CA GLY A 96 22.236 28.437 1.454 1.00 0.43 C ATOM 241 C GLY A 96 23.107 28.172 0.224 1.00 0.33 C ATOM 242 O GLY A 96 22.829 28.661 -0.853 1.00 0.46 O ATOM 0 H GLY A 96 22.851 28.807 3.469 1.00 0.07 H new ATOM 0 HA2 GLY A 96 21.837 27.498 1.836 1.00 0.43 H new ATOM 0 HA3 GLY A 96 21.383 29.057 1.179 1.00 0.43 H new ATOM 246 N ASN A 97 24.176 27.424 0.386 1.00 0.12 N ATOM 247 CA ASN A 97 25.093 27.150 -0.767 1.00 0.10 C ATOM 248 C ASN A 97 25.215 25.647 -1.025 1.00 0.15 C ATOM 249 O ASN A 97 24.626 25.120 -1.948 1.00 0.38 O ATOM 250 CB ASN A 97 26.479 27.720 -0.450 1.00 0.17 C ATOM 251 CG ASN A 97 27.380 27.585 -1.680 1.00 0.30 C ATOM 252 OD1 ASN A 97 27.090 26.818 -2.577 1.00 1.31 O ATOM 253 ND2 ASN A 97 28.468 28.302 -1.761 1.00 0.76 N ATOM 0 H ASN A 97 24.452 26.992 1.268 1.00 0.12 H new ATOM 0 HA ASN A 97 24.681 27.622 -1.659 1.00 0.10 H new ATOM 0 HB2 ASN A 97 26.396 28.767 -0.160 1.00 0.17 H new ATOM 0 HB3 ASN A 97 26.918 27.189 0.395 1.00 0.17 H new ATOM 0 HD21 ASN A 97 29.074 28.218 -2.577 1.00 0.76 H new ATOM 0 HD22 ASN A 97 28.712 28.946 -1.008 1.00 0.76 H new ATOM 260 N GLY A 98 25.963 24.946 -0.220 1.00 0.08 N ATOM 261 CA GLY A 98 26.077 23.474 -0.460 1.00 0.11 C ATOM 262 C GLY A 98 27.006 22.753 0.532 1.00 0.11 C ATOM 263 O GLY A 98 27.021 21.539 0.566 1.00 0.23 O ATOM 0 H GLY A 98 26.489 25.312 0.574 1.00 0.08 H new ATOM 0 HA2 GLY A 98 25.084 23.028 -0.403 1.00 0.11 H new ATOM 0 HA3 GLY A 98 26.443 23.308 -1.473 1.00 0.11 H new ATOM 267 N TYR A 99 27.795 23.452 1.312 1.00 0.14 N ATOM 268 CA TYR A 99 28.732 22.759 2.264 1.00 0.18 C ATOM 269 C TYR A 99 28.463 23.167 3.722 1.00 0.19 C ATOM 270 O TYR A 99 28.265 24.324 4.032 1.00 0.18 O ATOM 271 CB TYR A 99 30.165 23.157 1.909 1.00 0.15 C ATOM 272 CG TYR A 99 30.462 22.772 0.479 1.00 0.15 C ATOM 273 CD1 TYR A 99 30.008 23.578 -0.572 1.00 0.78 C ATOM 274 CD2 TYR A 99 31.199 21.614 0.204 1.00 0.81 C ATOM 275 CE1 TYR A 99 30.290 23.225 -1.897 1.00 0.80 C ATOM 276 CE2 TYR A 99 31.480 21.261 -1.120 1.00 0.80 C ATOM 277 CZ TYR A 99 31.026 22.066 -2.171 1.00 0.18 C ATOM 278 OH TYR A 99 31.306 21.719 -3.477 1.00 0.21 O ATOM 0 H TYR A 99 27.834 24.471 1.334 1.00 0.14 H new ATOM 0 HA TYR A 99 28.580 21.684 2.173 1.00 0.18 H new ATOM 0 HB2 TYR A 99 30.298 24.231 2.041 1.00 0.15 H new ATOM 0 HB3 TYR A 99 30.867 22.664 2.582 1.00 0.15 H new ATOM 0 HD1 TYR A 99 29.440 24.472 -0.360 1.00 0.78 H new ATOM 0 HD2 TYR A 99 31.551 20.993 1.014 1.00 0.81 H new ATOM 0 HE1 TYR A 99 29.940 23.847 -2.708 1.00 0.80 H new ATOM 0 HE2 TYR A 99 32.048 20.367 -1.331 1.00 0.80 H new ATOM 0 HH TYR A 99 31.826 20.888 -3.491 1.00 0.21 H new ATOM 288 N ILE A 100 28.534 22.213 4.624 1.00 0.20 N ATOM 289 CA ILE A 100 28.371 22.502 6.086 1.00 0.21 C ATOM 290 C ILE A 100 29.439 21.673 6.798 1.00 0.19 C ATOM 291 O ILE A 100 30.024 20.785 6.210 1.00 0.18 O ATOM 292 CB ILE A 100 26.958 22.150 6.607 1.00 0.23 C ATOM 293 CG1 ILE A 100 26.684 20.642 6.479 1.00 0.26 C ATOM 294 CG2 ILE A 100 25.920 22.929 5.796 1.00 0.17 C ATOM 295 CD1 ILE A 100 25.331 20.294 7.121 1.00 0.31 C ATOM 0 H ILE A 100 28.701 21.231 4.404 1.00 0.20 H new ATOM 0 HA ILE A 100 28.488 23.569 6.277 1.00 0.21 H new ATOM 0 HB ILE A 100 26.895 22.421 7.661 1.00 0.23 H new ATOM 0 HG12 ILE A 100 26.682 20.353 5.428 1.00 0.26 H new ATOM 0 HG13 ILE A 100 27.481 20.077 6.963 1.00 0.26 H new ATOM 0 HG21 ILE A 100 24.920 22.687 6.157 1.00 0.17 H new ATOM 0 HG22 ILE A 100 26.098 23.998 5.909 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.002 22.657 4.744 1.00 0.17 H new ATOM 0 HD11 ILE A 100 25.147 19.224 7.025 1.00 0.31 H new ATOM 0 HD12 ILE A 100 25.348 20.566 8.176 1.00 0.31 H new ATOM 0 HD13 ILE A 100 24.537 20.845 6.618 1.00 0.31 H new ATOM 307 N SER A 101 29.718 21.937 8.037 1.00 0.21 N ATOM 308 CA SER A 101 30.769 21.130 8.723 1.00 0.19 C ATOM 309 C SER A 101 30.243 19.727 9.055 1.00 0.15 C ATOM 310 O SER A 101 29.086 19.521 9.345 1.00 0.14 O ATOM 311 CB SER A 101 31.228 21.827 10.000 1.00 0.20 C ATOM 312 OG SER A 101 30.142 21.917 10.912 1.00 0.17 O ATOM 0 H SER A 101 29.276 22.662 8.602 1.00 0.21 H new ATOM 0 HA SER A 101 31.619 21.035 8.047 1.00 0.19 H new ATOM 0 HB2 SER A 101 32.051 21.274 10.452 1.00 0.20 H new ATOM 0 HB3 SER A 101 31.604 22.823 9.767 1.00 0.20 H new ATOM 0 HG SER A 101 30.440 22.364 11.732 1.00 0.17 H new ATOM 318 N ALA A 102 31.105 18.759 8.980 1.00 0.11 N ATOM 319 CA ALA A 102 30.681 17.351 9.260 1.00 0.07 C ATOM 320 C ALA A 102 29.971 17.235 10.606 1.00 0.04 C ATOM 321 O ALA A 102 29.019 16.493 10.740 1.00 0.03 O ATOM 322 CB ALA A 102 31.909 16.455 9.287 1.00 0.04 C ATOM 0 H ALA A 102 32.089 18.875 8.737 1.00 0.11 H new ATOM 0 HA ALA A 102 29.990 17.047 8.473 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.606 15.428 9.491 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.413 16.500 8.322 1.00 0.04 H new ATOM 0 HB3 ALA A 102 32.590 16.794 10.068 1.00 0.04 H new ATOM 328 N ALA A 103 30.394 17.951 11.601 1.00 0.06 N ATOM 329 CA ALA A 103 29.681 17.836 12.902 1.00 0.06 C ATOM 330 C ALA A 103 28.264 18.333 12.681 1.00 0.04 C ATOM 331 O ALA A 103 27.309 17.770 13.177 1.00 0.07 O ATOM 332 CB ALA A 103 30.386 18.687 13.960 1.00 0.12 C ATOM 0 H ALA A 103 31.183 18.597 11.577 1.00 0.06 H new ATOM 0 HA ALA A 103 29.674 16.805 13.254 1.00 0.06 H new ATOM 0 HB1 ALA A 103 29.858 18.598 14.910 1.00 0.12 H new ATOM 0 HB2 ALA A 103 31.412 18.340 14.081 1.00 0.12 H new ATOM 0 HB3 ALA A 103 30.390 19.730 13.644 1.00 0.12 H new ATOM 338 N GLU A 104 28.118 19.382 11.915 1.00 0.04 N ATOM 339 CA GLU A 104 26.762 19.903 11.639 1.00 0.05 C ATOM 340 C GLU A 104 25.962 18.824 10.887 1.00 0.05 C ATOM 341 O GLU A 104 24.811 18.575 11.182 1.00 0.17 O ATOM 342 CB GLU A 104 26.837 21.187 10.804 1.00 0.08 C ATOM 343 CG GLU A 104 27.169 22.378 11.709 1.00 0.66 C ATOM 344 CD GLU A 104 27.249 23.651 10.866 1.00 0.61 C ATOM 345 OE1 GLU A 104 27.425 23.532 9.666 1.00 0.43 O ATOM 346 OE2 GLU A 104 27.131 24.724 11.435 1.00 0.81 O ATOM 0 H GLU A 104 28.881 19.894 11.473 1.00 0.04 H new ATOM 0 HA GLU A 104 26.266 20.143 12.580 1.00 0.05 H new ATOM 0 HB2 GLU A 104 27.597 21.084 10.030 1.00 0.08 H new ATOM 0 HB3 GLU A 104 25.887 21.358 10.297 1.00 0.08 H new ATOM 0 HG2 GLU A 104 26.406 22.487 12.480 1.00 0.66 H new ATOM 0 HG3 GLU A 104 28.116 22.207 12.220 1.00 0.66 H new ATOM 353 N LEU A 105 26.577 18.171 9.931 1.00 0.07 N ATOM 354 CA LEU A 105 25.898 17.088 9.146 1.00 0.04 C ATOM 355 C LEU A 105 25.487 15.951 10.077 1.00 0.05 C ATOM 356 O LEU A 105 24.354 15.513 10.062 1.00 0.04 O ATOM 357 CB LEU A 105 26.909 16.584 8.094 1.00 0.02 C ATOM 358 CG LEU A 105 26.307 15.350 7.270 1.00 0.03 C ATOM 359 CD1 LEU A 105 26.192 15.490 5.707 1.00 0.13 C ATOM 360 CD2 LEU A 105 27.153 14.107 7.536 1.00 0.16 C ATOM 0 H LEU A 105 27.543 18.346 9.655 1.00 0.07 H new ATOM 0 HA LEU A 105 24.997 17.464 8.660 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.163 17.394 7.410 1.00 0.02 H new ATOM 0 HB3 LEU A 105 27.833 16.281 8.587 1.00 0.02 H new ATOM 0 HG LEU A 105 25.281 15.295 7.635 1.00 0.03 H new ATOM 0 HD11 LEU A 105 25.768 14.577 5.290 1.00 0.13 H new ATOM 0 HD12 LEU A 105 25.546 16.334 5.464 1.00 0.13 H new ATOM 0 HD13 LEU A 105 27.182 15.657 5.283 1.00 0.13 H new ATOM 0 HD21 LEU A 105 26.747 13.264 6.977 1.00 0.16 H new ATOM 0 HD22 LEU A 105 28.180 14.291 7.220 1.00 0.16 H new ATOM 0 HD23 LEU A 105 27.137 13.877 8.601 1.00 0.16 H new ATOM 372 N ARG A 106 26.381 15.467 10.896 1.00 0.09 N ATOM 373 CA ARG A 106 25.997 14.364 11.819 1.00 0.13 C ATOM 374 C ARG A 106 24.838 14.866 12.669 1.00 0.12 C ATOM 375 O ARG A 106 23.961 14.121 13.031 1.00 0.11 O ATOM 376 CB ARG A 106 27.172 13.980 12.736 1.00 0.23 C ATOM 377 CG ARG A 106 28.201 13.115 11.987 1.00 1.61 C ATOM 378 CD ARG A 106 29.047 12.330 13.000 1.00 1.56 C ATOM 379 NE ARG A 106 28.283 11.139 13.468 1.00 2.66 N ATOM 380 CZ ARG A 106 28.899 10.174 14.093 1.00 2.57 C ATOM 381 NH1 ARG A 106 30.182 10.258 14.317 1.00 3.52 N ATOM 382 NH2 ARG A 106 28.233 9.127 14.496 1.00 2.04 N ATOM 0 H ARG A 106 27.348 15.783 10.965 1.00 0.09 H new ATOM 0 HA ARG A 106 25.717 13.481 11.245 1.00 0.13 H new ATOM 0 HB2 ARG A 106 27.655 14.883 13.110 1.00 0.23 H new ATOM 0 HB3 ARG A 106 26.798 13.436 13.603 1.00 0.23 H new ATOM 0 HG2 ARG A 106 27.691 12.427 11.313 1.00 1.61 H new ATOM 0 HG3 ARG A 106 28.843 13.746 11.373 1.00 1.61 H new ATOM 0 HD2 ARG A 106 29.985 12.017 12.541 1.00 1.56 H new ATOM 0 HD3 ARG A 106 29.303 12.967 13.847 1.00 1.56 H new ATOM 0 HE ARG A 106 27.279 11.079 13.300 1.00 2.66 H new ATOM 0 HH11 ARG A 106 30.702 11.078 14.003 1.00 3.52 H new ATOM 0 HH12 ARG A 106 30.665 9.504 14.806 1.00 3.52 H new ATOM 0 HH21 ARG A 106 27.230 9.063 14.322 1.00 2.04 H new ATOM 0 HH22 ARG A 106 28.715 8.373 14.985 1.00 2.04 H new ATOM 396 N HIS A 107 24.842 16.127 12.988 1.00 0.12 N ATOM 397 CA HIS A 107 23.750 16.692 13.831 1.00 0.15 C ATOM 398 C HIS A 107 22.445 16.775 13.040 1.00 0.12 C ATOM 399 O HIS A 107 21.396 16.412 13.534 1.00 0.16 O ATOM 400 CB HIS A 107 24.172 18.082 14.312 1.00 0.18 C ATOM 401 CG HIS A 107 23.368 18.470 15.517 1.00 0.23 C ATOM 402 ND1 HIS A 107 23.277 17.673 16.647 1.00 0.49 N ATOM 403 CD2 HIS A 107 22.612 19.572 15.772 1.00 0.28 C ATOM 404 CE1 HIS A 107 22.482 18.312 17.526 1.00 0.45 C ATOM 405 NE2 HIS A 107 22.048 19.478 17.041 1.00 0.26 N ATOM 0 H HIS A 107 25.557 16.796 12.701 1.00 0.12 H new ATOM 0 HA HIS A 107 23.578 16.041 14.688 1.00 0.15 H new ATOM 0 HB2 HIS A 107 25.234 18.085 14.556 1.00 0.18 H new ATOM 0 HB3 HIS A 107 24.026 18.812 13.516 1.00 0.18 H new ATOM 0 HD2 HIS A 107 22.470 20.398 15.090 1.00 0.28 H new ATOM 0 HE1 HIS A 107 22.227 17.929 18.503 1.00 0.45 H new ATOM 0 HE2 HIS A 107 21.436 20.153 17.500 1.00 0.26 H new ATOM 413 N VAL A 108 22.482 17.234 11.817 1.00 0.08 N ATOM 414 CA VAL A 108 21.226 17.309 11.035 1.00 0.09 C ATOM 415 C VAL A 108 20.636 15.901 10.942 1.00 0.09 C ATOM 416 O VAL A 108 19.443 15.696 11.057 1.00 0.10 O ATOM 417 CB VAL A 108 21.531 17.796 9.608 1.00 0.09 C ATOM 418 CG1 VAL A 108 20.208 18.099 8.872 1.00 0.10 C ATOM 419 CG2 VAL A 108 22.405 19.062 9.660 1.00 0.09 C ATOM 0 H VAL A 108 23.321 17.556 11.335 1.00 0.08 H new ATOM 0 HA VAL A 108 20.532 17.997 11.519 1.00 0.09 H new ATOM 0 HB VAL A 108 22.072 17.017 9.070 1.00 0.09 H new ATOM 0 HG11 VAL A 108 20.425 18.444 7.861 1.00 0.10 H new ATOM 0 HG12 VAL A 108 19.603 17.194 8.824 1.00 0.10 H new ATOM 0 HG13 VAL A 108 19.661 18.873 9.410 1.00 0.10 H new ATOM 0 HG21 VAL A 108 22.616 19.400 8.646 1.00 0.09 H new ATOM 0 HG22 VAL A 108 21.877 19.847 10.201 1.00 0.09 H new ATOM 0 HG23 VAL A 108 23.342 18.837 10.170 1.00 0.09 H new ATOM 429 N MET A 109 21.481 14.930 10.685 1.00 0.09 N ATOM 430 CA MET A 109 20.999 13.533 10.524 1.00 0.10 C ATOM 431 C MET A 109 20.426 12.972 11.839 1.00 0.09 C ATOM 432 O MET A 109 19.543 12.137 11.825 1.00 0.10 O ATOM 433 CB MET A 109 22.156 12.647 10.039 1.00 0.10 C ATOM 434 CG MET A 109 22.644 13.161 8.684 1.00 0.10 C ATOM 435 SD MET A 109 24.202 12.348 8.245 1.00 0.12 S ATOM 436 CE MET A 109 23.491 10.869 7.481 1.00 0.08 C ATOM 0 H MET A 109 22.488 15.052 10.580 1.00 0.09 H new ATOM 0 HA MET A 109 20.195 13.535 9.788 1.00 0.10 H new ATOM 0 HB2 MET A 109 22.971 12.662 10.763 1.00 0.10 H new ATOM 0 HB3 MET A 109 21.826 11.612 9.952 1.00 0.10 H new ATOM 0 HG2 MET A 109 21.893 12.966 7.919 1.00 0.10 H new ATOM 0 HG3 MET A 109 22.785 14.241 8.724 1.00 0.10 H new ATOM 0 HE1 MET A 109 24.239 10.077 7.457 1.00 0.08 H new ATOM 0 HE2 MET A 109 22.630 10.538 8.061 1.00 0.08 H new ATOM 0 HE3 MET A 109 23.175 11.101 6.464 1.00 0.08 H new ATOM 446 N THR A 110 20.930 13.393 12.976 1.00 0.08 N ATOM 447 CA THR A 110 20.420 12.847 14.268 1.00 0.10 C ATOM 448 C THR A 110 19.097 13.546 14.655 1.00 0.15 C ATOM 449 O THR A 110 18.286 12.986 15.365 1.00 0.16 O ATOM 450 CB THR A 110 21.513 13.060 15.349 1.00 0.15 C ATOM 451 OG1 THR A 110 22.606 13.737 14.767 1.00 0.15 O ATOM 452 CG2 THR A 110 22.008 11.712 15.913 1.00 0.18 C ATOM 0 H THR A 110 21.670 14.089 13.062 1.00 0.08 H new ATOM 0 HA THR A 110 20.208 11.782 14.177 1.00 0.10 H new ATOM 0 HB THR A 110 21.084 13.643 16.164 1.00 0.15 H new ATOM 0 HG1 THR A 110 23.107 13.118 14.196 1.00 0.15 H new ATOM 0 HG21 THR A 110 22.773 11.892 16.668 1.00 0.18 H new ATOM 0 HG22 THR A 110 21.172 11.177 16.364 1.00 0.18 H new ATOM 0 HG23 THR A 110 22.429 11.113 15.106 1.00 0.18 H new ATOM 460 N ASN A 111 18.866 14.757 14.204 1.00 0.21 N ATOM 461 CA ASN A 111 17.593 15.465 14.562 1.00 0.29 C ATOM 462 C ASN A 111 16.441 14.977 13.671 1.00 0.30 C ATOM 463 O ASN A 111 15.302 14.929 14.092 1.00 0.35 O ATOM 464 CB ASN A 111 17.777 16.975 14.390 1.00 0.35 C ATOM 465 CG ASN A 111 16.651 17.720 15.113 1.00 0.46 C ATOM 466 OD1 ASN A 111 16.003 17.172 15.983 1.00 1.12 O ATOM 467 ND2 ASN A 111 16.394 18.958 14.787 1.00 0.78 N ATOM 0 H ASN A 111 19.501 15.285 13.605 1.00 0.21 H new ATOM 0 HA ASN A 111 17.349 15.245 15.601 1.00 0.29 H new ATOM 0 HB2 ASN A 111 18.744 17.281 14.790 1.00 0.35 H new ATOM 0 HB3 ASN A 111 17.775 17.233 13.331 1.00 0.35 H new ATOM 0 HD21 ASN A 111 15.649 19.466 15.263 1.00 0.78 H new ATOM 0 HD22 ASN A 111 16.939 19.417 14.057 1.00 0.78 H new ATOM 474 N LEU A 112 16.715 14.646 12.451 1.00 0.28 N ATOM 475 CA LEU A 112 15.625 14.192 11.520 1.00 0.32 C ATOM 476 C LEU A 112 14.966 12.901 12.014 1.00 0.36 C ATOM 477 O LEU A 112 14.021 12.408 11.431 1.00 0.43 O ATOM 478 CB LEU A 112 16.244 13.951 10.133 1.00 0.30 C ATOM 479 CG LEU A 112 16.391 15.289 9.373 1.00 0.29 C ATOM 480 CD1 LEU A 112 17.514 15.185 8.335 1.00 0.22 C ATOM 481 CD2 LEU A 112 15.081 15.636 8.653 1.00 0.45 C ATOM 0 H LEU A 112 17.649 14.666 12.042 1.00 0.28 H new ATOM 0 HA LEU A 112 14.855 14.963 11.476 1.00 0.32 H new ATOM 0 HB2 LEU A 112 17.219 13.476 10.240 1.00 0.30 H new ATOM 0 HB3 LEU A 112 15.617 13.267 9.561 1.00 0.30 H new ATOM 0 HG LEU A 112 16.629 16.070 10.096 1.00 0.29 H new ATOM 0 HD11 LEU A 112 17.609 16.133 7.805 1.00 0.22 H new ATOM 0 HD12 LEU A 112 18.453 14.954 8.837 1.00 0.22 H new ATOM 0 HD13 LEU A 112 17.279 14.394 7.623 1.00 0.22 H new ATOM 0 HD21 LEU A 112 15.197 16.580 8.121 1.00 0.45 H new ATOM 0 HD22 LEU A 112 14.837 14.847 7.942 1.00 0.45 H new ATOM 0 HD23 LEU A 112 14.277 15.727 9.384 1.00 0.45 H new ATOM 493 N GLY A 113 15.417 12.398 13.106 1.00 0.35 N ATOM 494 CA GLY A 113 14.758 11.180 13.665 1.00 0.41 C ATOM 495 C GLY A 113 15.191 9.924 12.919 1.00 0.25 C ATOM 496 O GLY A 113 14.518 8.914 12.968 1.00 0.23 O ATOM 0 H GLY A 113 16.204 12.761 13.643 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.007 11.082 14.722 1.00 0.41 H new ATOM 0 HA3 GLY A 113 13.675 11.288 13.601 1.00 0.41 H new ATOM 500 N GLU A 114 16.274 9.958 12.215 1.00 0.23 N ATOM 501 CA GLU A 114 16.698 8.752 11.460 1.00 0.16 C ATOM 502 C GLU A 114 17.304 7.764 12.463 1.00 0.17 C ATOM 503 O GLU A 114 17.999 8.153 13.380 1.00 0.30 O ATOM 504 CB GLU A 114 17.800 9.158 10.471 1.00 0.31 C ATOM 505 CG GLU A 114 17.196 9.961 9.314 1.00 0.32 C ATOM 506 CD GLU A 114 16.343 9.038 8.440 1.00 1.29 C ATOM 507 OE1 GLU A 114 16.540 7.836 8.512 1.00 1.69 O ATOM 508 OE2 GLU A 114 15.506 9.550 7.715 1.00 2.29 O ATOM 0 H GLU A 114 16.888 10.767 12.126 1.00 0.23 H new ATOM 0 HA GLU A 114 15.853 8.311 10.931 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.557 9.753 10.982 1.00 0.31 H new ATOM 0 HB3 GLU A 114 18.300 8.269 10.086 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.586 10.776 9.703 1.00 0.32 H new ATOM 0 HG3 GLU A 114 17.989 10.412 8.718 1.00 0.32 H new ATOM 515 N LYS A 115 17.026 6.479 12.308 1.00 0.05 N ATOM 516 CA LYS A 115 17.563 5.465 13.260 1.00 0.07 C ATOM 517 C LYS A 115 18.745 4.763 12.630 1.00 0.16 C ATOM 518 O LYS A 115 18.811 3.554 12.533 1.00 0.16 O ATOM 519 CB LYS A 115 16.496 4.458 13.649 1.00 0.13 C ATOM 520 CG LYS A 115 15.448 5.133 14.535 1.00 0.23 C ATOM 521 CD LYS A 115 14.530 4.071 15.144 1.00 0.62 C ATOM 522 CE LYS A 115 13.889 3.240 14.029 1.00 0.67 C ATOM 523 NZ LYS A 115 13.520 4.128 12.890 1.00 1.51 N ATOM 0 H LYS A 115 16.448 6.100 11.558 1.00 0.05 H new ATOM 0 HA LYS A 115 17.883 5.974 14.169 1.00 0.07 H new ATOM 0 HB2 LYS A 115 16.023 4.051 12.755 1.00 0.13 H new ATOM 0 HB3 LYS A 115 16.949 3.620 14.179 1.00 0.13 H new ATOM 0 HG2 LYS A 115 15.937 5.702 15.326 1.00 0.23 H new ATOM 0 HG3 LYS A 115 14.863 5.841 13.948 1.00 0.23 H new ATOM 0 HD2 LYS A 115 15.099 3.424 15.811 1.00 0.62 H new ATOM 0 HD3 LYS A 115 13.756 4.548 15.746 1.00 0.62 H new ATOM 0 HE2 LYS A 115 14.582 2.469 13.692 1.00 0.67 H new ATOM 0 HE3 LYS A 115 13.003 2.729 14.406 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 12.768 3.679 12.330 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 13.181 5.040 13.257 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 14.353 4.285 12.288 1.00 1.51 H new ATOM 537 N LEU A 116 19.697 5.540 12.256 1.00 0.29 N ATOM 538 CA LEU A 116 20.953 5.021 11.675 1.00 0.43 C ATOM 539 C LEU A 116 21.943 5.112 12.860 1.00 0.31 C ATOM 540 O LEU A 116 21.926 6.057 13.623 1.00 0.48 O ATOM 541 CB LEU A 116 21.265 5.872 10.408 1.00 0.69 C ATOM 542 CG LEU A 116 22.631 6.495 10.476 1.00 2.59 C ATOM 543 CD1 LEU A 116 23.670 5.372 10.310 1.00 3.39 C ATOM 544 CD2 LEU A 116 22.787 7.567 9.355 1.00 3.77 C ATOM 0 H LEU A 116 19.660 6.557 12.330 1.00 0.29 H new ATOM 0 HA LEU A 116 20.963 3.996 11.304 1.00 0.43 H new ATOM 0 HB2 LEU A 116 21.197 5.242 9.521 1.00 0.69 H new ATOM 0 HB3 LEU A 116 20.514 6.654 10.302 1.00 0.69 H new ATOM 0 HG LEU A 116 22.778 6.996 11.433 1.00 2.59 H new ATOM 0 HD11 LEU A 116 24.673 5.795 10.355 1.00 3.39 H new ATOM 0 HD12 LEU A 116 23.548 4.642 11.110 1.00 3.39 H new ATOM 0 HD13 LEU A 116 23.526 4.882 9.347 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.780 8.012 9.413 1.00 3.77 H new ATOM 0 HD22 LEU A 116 22.657 7.096 8.381 1.00 3.77 H new ATOM 0 HD23 LEU A 116 22.033 8.343 9.486 1.00 3.77 H new ATOM 556 N THR A 117 22.746 4.093 13.060 1.00 0.28 N ATOM 557 CA THR A 117 23.668 4.073 14.249 1.00 0.13 C ATOM 558 C THR A 117 24.936 4.915 14.046 1.00 0.22 C ATOM 559 O THR A 117 25.322 5.229 12.946 1.00 0.25 O ATOM 560 CB THR A 117 24.073 2.625 14.533 1.00 0.09 C ATOM 561 OG1 THR A 117 24.524 2.019 13.330 1.00 0.18 O ATOM 562 CG2 THR A 117 22.870 1.853 15.078 1.00 0.30 C ATOM 0 H THR A 117 22.805 3.274 12.454 1.00 0.28 H new ATOM 0 HA THR A 117 23.125 4.510 15.087 1.00 0.13 H new ATOM 0 HB THR A 117 24.874 2.609 15.272 1.00 0.09 H new ATOM 0 HG1 THR A 117 24.786 1.092 13.509 1.00 0.18 H new ATOM 0 HG21 THR A 117 23.160 0.822 15.280 1.00 0.30 H new ATOM 0 HG22 THR A 117 22.526 2.320 16.001 1.00 0.30 H new ATOM 0 HG23 THR A 117 22.066 1.866 14.342 1.00 0.30 H new ATOM 570 N ASP A 118 25.586 5.274 15.133 1.00 0.30 N ATOM 571 CA ASP A 118 26.830 6.104 15.050 1.00 0.39 C ATOM 572 C ASP A 118 27.888 5.378 14.198 1.00 0.35 C ATOM 573 O ASP A 118 28.587 5.999 13.422 1.00 0.38 O ATOM 574 CB ASP A 118 27.380 6.353 16.461 1.00 0.47 C ATOM 575 CG ASP A 118 26.457 7.318 17.209 1.00 0.45 C ATOM 576 OD1 ASP A 118 25.714 8.029 16.551 1.00 0.69 O ATOM 577 OD2 ASP A 118 26.508 7.330 18.428 1.00 1.60 O ATOM 0 H ASP A 118 25.303 5.024 16.080 1.00 0.30 H new ATOM 0 HA ASP A 118 26.592 7.060 14.583 1.00 0.39 H new ATOM 0 HB2 ASP A 118 27.455 5.411 17.004 1.00 0.47 H new ATOM 0 HB3 ASP A 118 28.386 6.768 16.402 1.00 0.47 H new ATOM 582 N GLU A 119 28.040 4.080 14.346 1.00 0.29 N ATOM 583 CA GLU A 119 29.094 3.372 13.541 1.00 0.26 C ATOM 584 C GLU A 119 28.713 3.460 12.067 1.00 0.24 C ATOM 585 O GLU A 119 29.493 3.896 11.244 1.00 0.32 O ATOM 586 CB GLU A 119 29.224 1.898 13.972 1.00 0.24 C ATOM 587 CG GLU A 119 30.139 1.783 15.199 1.00 0.29 C ATOM 588 CD GLU A 119 31.587 2.052 14.785 1.00 0.96 C ATOM 589 OE1 GLU A 119 31.875 1.944 13.604 1.00 1.48 O ATOM 590 OE2 GLU A 119 32.384 2.357 15.656 1.00 1.75 O ATOM 0 H GLU A 119 27.494 3.490 14.974 1.00 0.29 H new ATOM 0 HA GLU A 119 30.060 3.849 13.710 1.00 0.26 H new ATOM 0 HB2 GLU A 119 28.240 1.491 14.204 1.00 0.24 H new ATOM 0 HB3 GLU A 119 29.628 1.306 13.151 1.00 0.24 H new ATOM 0 HG2 GLU A 119 29.830 2.496 15.964 1.00 0.29 H new ATOM 0 HG3 GLU A 119 30.054 0.789 15.637 1.00 0.29 H new ATOM 597 N GLU A 120 27.516 3.077 11.721 1.00 0.22 N ATOM 598 CA GLU A 120 27.100 3.177 10.296 1.00 0.23 C ATOM 599 C GLU A 120 27.409 4.602 9.815 1.00 0.25 C ATOM 600 O GLU A 120 27.949 4.797 8.745 1.00 0.32 O ATOM 601 CB GLU A 120 25.602 2.886 10.186 1.00 0.23 C ATOM 602 CG GLU A 120 25.364 1.374 10.169 1.00 0.24 C ATOM 603 CD GLU A 120 25.843 0.796 8.837 1.00 0.35 C ATOM 604 OE1 GLU A 120 25.964 1.559 7.892 1.00 0.62 O ATOM 605 OE2 GLU A 120 26.081 -0.399 8.783 1.00 0.68 O ATOM 0 H GLU A 120 26.813 2.702 12.358 1.00 0.22 H new ATOM 0 HA GLU A 120 27.636 2.455 9.680 1.00 0.23 H new ATOM 0 HB2 GLU A 120 25.073 3.337 11.026 1.00 0.23 H new ATOM 0 HB3 GLU A 120 25.201 3.336 9.278 1.00 0.23 H new ATOM 0 HG2 GLU A 120 25.897 0.902 10.995 1.00 0.24 H new ATOM 0 HG3 GLU A 120 24.304 1.161 10.310 1.00 0.24 H new ATOM 612 N VAL A 121 27.111 5.602 10.616 1.00 0.19 N ATOM 613 CA VAL A 121 27.440 6.996 10.197 1.00 0.19 C ATOM 614 C VAL A 121 28.948 7.076 9.981 1.00 0.20 C ATOM 615 O VAL A 121 29.415 7.611 8.994 1.00 0.23 O ATOM 616 CB VAL A 121 27.055 8.022 11.284 1.00 0.18 C ATOM 617 CG1 VAL A 121 27.591 9.402 10.887 1.00 0.44 C ATOM 618 CG2 VAL A 121 25.530 8.102 11.444 1.00 0.44 C ATOM 0 H VAL A 121 26.661 5.511 11.527 1.00 0.19 H new ATOM 0 HA VAL A 121 26.882 7.229 9.290 1.00 0.19 H new ATOM 0 HB VAL A 121 27.490 7.705 12.232 1.00 0.18 H new ATOM 0 HG11 VAL A 121 27.322 10.131 11.652 1.00 0.44 H new ATOM 0 HG12 VAL A 121 28.676 9.358 10.794 1.00 0.44 H new ATOM 0 HG13 VAL A 121 27.157 9.700 9.933 1.00 0.44 H new ATOM 0 HG21 VAL A 121 25.283 8.831 12.215 1.00 0.44 H new ATOM 0 HG22 VAL A 121 25.081 8.407 10.499 1.00 0.44 H new ATOM 0 HG23 VAL A 121 25.143 7.125 11.731 1.00 0.44 H new ATOM 628 N ASP A 122 29.716 6.551 10.890 1.00 0.18 N ATOM 629 CA ASP A 122 31.193 6.596 10.740 1.00 0.18 C ATOM 630 C ASP A 122 31.602 5.871 9.447 1.00 0.19 C ATOM 631 O ASP A 122 32.466 6.322 8.721 1.00 0.22 O ATOM 632 CB ASP A 122 31.860 5.916 11.943 1.00 0.21 C ATOM 633 CG ASP A 122 31.691 6.792 13.185 1.00 0.33 C ATOM 634 OD1 ASP A 122 31.461 7.978 13.022 1.00 0.80 O ATOM 635 OD2 ASP A 122 31.795 6.260 14.278 1.00 1.29 O ATOM 0 H ASP A 122 29.382 6.090 11.736 1.00 0.18 H new ATOM 0 HA ASP A 122 31.516 7.636 10.691 1.00 0.18 H new ATOM 0 HB2 ASP A 122 31.414 4.936 12.113 1.00 0.21 H new ATOM 0 HB3 ASP A 122 32.919 5.754 11.741 1.00 0.21 H new ATOM 640 N GLU A 123 30.963 4.767 9.137 1.00 0.18 N ATOM 641 CA GLU A 123 31.286 4.034 7.872 1.00 0.19 C ATOM 642 C GLU A 123 30.888 4.932 6.691 1.00 0.17 C ATOM 643 O GLU A 123 31.608 5.040 5.717 1.00 0.18 O ATOM 644 CB GLU A 123 30.485 2.715 7.827 1.00 0.20 C ATOM 645 CG GLU A 123 31.280 1.591 8.510 1.00 1.72 C ATOM 646 CD GLU A 123 30.385 0.362 8.682 1.00 2.29 C ATOM 647 OE1 GLU A 123 29.283 0.378 8.159 1.00 3.19 O ATOM 648 OE2 GLU A 123 30.816 -0.574 9.334 1.00 2.51 O ATOM 0 H GLU A 123 30.231 4.342 9.707 1.00 0.18 H new ATOM 0 HA GLU A 123 32.349 3.799 7.822 1.00 0.19 H new ATOM 0 HB2 GLU A 123 29.525 2.846 8.325 1.00 0.20 H new ATOM 0 HB3 GLU A 123 30.273 2.444 6.793 1.00 0.20 H new ATOM 0 HG2 GLU A 123 32.155 1.336 7.912 1.00 1.72 H new ATOM 0 HG3 GLU A 123 31.644 1.927 9.481 1.00 1.72 H new ATOM 655 N MET A 124 29.767 5.597 6.773 1.00 0.14 N ATOM 656 CA MET A 124 29.362 6.502 5.657 1.00 0.12 C ATOM 657 C MET A 124 30.329 7.680 5.596 1.00 0.09 C ATOM 658 O MET A 124 30.583 8.239 4.549 1.00 0.09 O ATOM 659 CB MET A 124 27.936 6.995 5.879 1.00 0.11 C ATOM 660 CG MET A 124 26.970 5.805 5.903 1.00 0.17 C ATOM 661 SD MET A 124 25.404 6.315 6.653 1.00 1.63 S ATOM 662 CE MET A 124 24.511 4.763 6.391 1.00 1.81 C ATOM 0 H MET A 124 29.118 5.554 7.558 1.00 0.14 H new ATOM 0 HA MET A 124 29.395 5.960 4.712 1.00 0.12 H new ATOM 0 HB2 MET A 124 27.874 7.544 6.819 1.00 0.11 H new ATOM 0 HB3 MET A 124 27.654 7.688 5.086 1.00 0.11 H new ATOM 0 HG2 MET A 124 26.799 5.441 4.890 1.00 0.17 H new ATOM 0 HG3 MET A 124 27.405 4.981 6.468 1.00 0.17 H new ATOM 0 HE1 MET A 124 23.499 4.854 6.786 1.00 1.81 H new ATOM 0 HE2 MET A 124 24.465 4.545 5.324 1.00 1.81 H new ATOM 0 HE3 MET A 124 25.030 3.954 6.905 1.00 1.81 H new ATOM 672 N ILE A 125 30.878 8.051 6.718 1.00 0.09 N ATOM 673 CA ILE A 125 31.838 9.185 6.728 1.00 0.07 C ATOM 674 C ILE A 125 33.195 8.752 6.152 1.00 0.08 C ATOM 675 O ILE A 125 33.823 9.487 5.416 1.00 0.08 O ATOM 676 CB ILE A 125 32.009 9.699 8.168 1.00 0.07 C ATOM 677 CG1 ILE A 125 30.761 10.505 8.558 1.00 0.06 C ATOM 678 CG2 ILE A 125 33.262 10.590 8.277 1.00 0.09 C ATOM 679 CD1 ILE A 125 30.788 10.816 10.053 1.00 0.07 C ATOM 0 H ILE A 125 30.703 7.619 7.625 1.00 0.09 H new ATOM 0 HA ILE A 125 31.445 9.987 6.103 1.00 0.07 H new ATOM 0 HB ILE A 125 32.131 8.851 8.842 1.00 0.07 H new ATOM 0 HG12 ILE A 125 30.723 11.432 7.986 1.00 0.06 H new ATOM 0 HG13 ILE A 125 29.862 9.941 8.311 1.00 0.06 H new ATOM 0 HG21 ILE A 125 33.368 10.945 9.302 1.00 0.09 H new ATOM 0 HG22 ILE A 125 34.144 10.013 8.000 1.00 0.09 H new ATOM 0 HG23 ILE A 125 33.161 11.443 7.606 1.00 0.09 H new ATOM 0 HD11 ILE A 125 29.900 11.388 10.322 1.00 0.07 H new ATOM 0 HD12 ILE A 125 30.805 9.884 10.618 1.00 0.07 H new ATOM 0 HD13 ILE A 125 31.679 11.398 10.287 1.00 0.07 H new ATOM 691 N ARG A 126 33.666 7.585 6.495 1.00 0.13 N ATOM 692 CA ARG A 126 34.996 7.145 5.976 1.00 0.15 C ATOM 693 C ARG A 126 34.935 7.031 4.454 1.00 0.10 C ATOM 694 O ARG A 126 35.897 7.329 3.774 1.00 0.09 O ATOM 695 CB ARG A 126 35.373 5.786 6.592 1.00 0.22 C ATOM 696 CG ARG A 126 35.970 5.979 8.000 1.00 0.47 C ATOM 697 CD ARG A 126 37.472 6.286 7.906 1.00 0.81 C ATOM 698 NE ARG A 126 38.056 6.318 9.276 1.00 1.67 N ATOM 699 CZ ARG A 126 39.350 6.254 9.437 1.00 2.87 C ATOM 700 NH1 ARG A 126 40.135 6.165 8.398 1.00 4.42 N ATOM 701 NH2 ARG A 126 39.859 6.281 10.638 1.00 3.16 N ATOM 0 H ARG A 126 33.193 6.920 7.107 1.00 0.13 H new ATOM 0 HA ARG A 126 35.754 7.878 6.251 1.00 0.15 H new ATOM 0 HB2 ARG A 126 34.491 5.148 6.649 1.00 0.22 H new ATOM 0 HB3 ARG A 126 36.093 5.277 5.952 1.00 0.22 H new ATOM 0 HG2 ARG A 126 35.457 6.794 8.511 1.00 0.47 H new ATOM 0 HG3 ARG A 126 35.812 5.080 8.595 1.00 0.47 H new ATOM 0 HD2 ARG A 126 37.972 5.528 7.303 1.00 0.81 H new ATOM 0 HD3 ARG A 126 37.629 7.244 7.409 1.00 0.81 H new ATOM 0 HE ARG A 126 37.444 6.390 10.089 1.00 1.67 H new ATOM 0 HH11 ARG A 126 39.738 6.145 7.459 1.00 4.42 H new ATOM 0 HH12 ARG A 126 41.146 6.115 8.525 1.00 4.42 H new ATOM 0 HH21 ARG A 126 39.246 6.352 11.450 1.00 3.16 H new ATOM 0 HH22 ARG A 126 40.870 6.231 10.765 1.00 3.16 H new ATOM 715 N GLU A 127 33.832 6.593 3.893 1.00 0.11 N ATOM 716 CA GLU A 127 33.757 6.461 2.413 1.00 0.09 C ATOM 717 C GLU A 127 33.544 7.867 1.803 1.00 0.09 C ATOM 718 O GLU A 127 33.906 8.115 0.670 1.00 0.12 O ATOM 719 CB GLU A 127 32.593 5.523 2.022 1.00 0.16 C ATOM 720 CG GLU A 127 33.043 4.064 2.147 1.00 0.26 C ATOM 721 CD GLU A 127 31.897 3.133 1.742 1.00 0.81 C ATOM 722 OE1 GLU A 127 30.792 3.622 1.577 1.00 1.95 O ATOM 723 OE2 GLU A 127 32.146 1.947 1.604 1.00 0.98 O ATOM 0 H GLU A 127 32.988 6.324 4.398 1.00 0.11 H new ATOM 0 HA GLU A 127 34.683 6.031 2.030 1.00 0.09 H new ATOM 0 HB2 GLU A 127 31.734 5.705 2.667 1.00 0.16 H new ATOM 0 HB3 GLU A 127 32.274 5.729 1.000 1.00 0.16 H new ATOM 0 HG2 GLU A 127 33.911 3.886 1.512 1.00 0.26 H new ATOM 0 HG3 GLU A 127 33.349 3.855 3.172 1.00 0.26 H new ATOM 730 N ALA A 128 33.023 8.804 2.561 1.00 0.08 N ATOM 731 CA ALA A 128 32.857 10.191 2.071 1.00 0.11 C ATOM 732 C ALA A 128 34.145 10.945 2.416 1.00 0.11 C ATOM 733 O ALA A 128 34.812 10.585 3.366 1.00 0.09 O ATOM 734 CB ALA A 128 31.686 10.846 2.855 1.00 0.11 C ATOM 0 H ALA A 128 32.702 8.652 3.517 1.00 0.08 H new ATOM 0 HA ALA A 128 32.656 10.214 1.000 1.00 0.11 H new ATOM 0 HB1 ALA A 128 31.545 11.870 2.510 1.00 0.11 H new ATOM 0 HB2 ALA A 128 30.772 10.277 2.686 1.00 0.11 H new ATOM 0 HB3 ALA A 128 31.919 10.851 3.920 1.00 0.11 H new ATOM 740 N ASP A 129 34.520 11.972 1.714 1.00 0.15 N ATOM 741 CA ASP A 129 35.766 12.702 2.073 1.00 0.20 C ATOM 742 C ASP A 129 35.364 13.770 3.068 1.00 0.20 C ATOM 743 O ASP A 129 34.577 14.653 2.790 1.00 0.24 O ATOM 744 CB ASP A 129 36.382 13.330 0.822 1.00 0.28 C ATOM 745 CG ASP A 129 35.270 13.886 -0.070 1.00 1.08 C ATOM 746 OD1 ASP A 129 34.249 14.283 0.467 1.00 1.93 O ATOM 747 OD2 ASP A 129 35.459 13.906 -1.275 1.00 1.71 O ATOM 0 H ASP A 129 34.018 12.340 0.906 1.00 0.15 H new ATOM 0 HA ASP A 129 36.513 12.034 2.502 1.00 0.20 H new ATOM 0 HB2 ASP A 129 37.070 14.127 1.103 1.00 0.28 H new ATOM 0 HB3 ASP A 129 36.962 12.586 0.277 1.00 0.28 H new ATOM 752 N ILE A 130 35.870 13.621 4.262 1.00 0.18 N ATOM 753 CA ILE A 130 35.494 14.548 5.355 1.00 0.19 C ATOM 754 C ILE A 130 36.687 15.005 6.231 1.00 0.30 C ATOM 755 O ILE A 130 37.172 16.108 6.075 1.00 0.45 O ATOM 756 CB ILE A 130 34.380 13.853 6.172 1.00 0.09 C ATOM 757 CG1 ILE A 130 33.269 13.444 5.181 1.00 0.10 C ATOM 758 CG2 ILE A 130 33.864 14.830 7.231 1.00 0.06 C ATOM 759 CD1 ILE A 130 31.984 12.988 5.896 1.00 0.13 C ATOM 0 H ILE A 130 36.532 12.890 4.524 1.00 0.18 H new ATOM 0 HA ILE A 130 35.130 15.483 4.928 1.00 0.19 H new ATOM 0 HB ILE A 130 34.743 12.964 6.688 1.00 0.09 H new ATOM 0 HG12 ILE A 130 33.039 14.287 4.529 1.00 0.10 H new ATOM 0 HG13 ILE A 130 33.633 12.638 4.544 1.00 0.10 H new ATOM 0 HG21 ILE A 130 33.077 14.352 7.815 1.00 0.06 H new ATOM 0 HG22 ILE A 130 34.683 15.116 7.891 1.00 0.06 H new ATOM 0 HG23 ILE A 130 33.464 15.718 6.742 1.00 0.06 H new ATOM 0 HD11 ILE A 130 31.234 12.711 5.155 1.00 0.13 H new ATOM 0 HD12 ILE A 130 32.205 12.128 6.528 1.00 0.13 H new ATOM 0 HD13 ILE A 130 31.602 13.802 6.512 1.00 0.13 H new ATOM 771 N ASP A 131 37.168 14.197 7.144 1.00 0.31 N ATOM 772 CA ASP A 131 38.312 14.657 7.975 1.00 0.41 C ATOM 773 C ASP A 131 39.528 14.471 7.089 1.00 0.65 C ATOM 774 O ASP A 131 39.915 13.387 6.701 1.00 0.73 O ATOM 775 CB ASP A 131 38.516 13.879 9.279 1.00 0.32 C ATOM 776 CG ASP A 131 39.226 14.767 10.309 1.00 0.39 C ATOM 777 OD1 ASP A 131 39.754 15.794 9.914 1.00 1.15 O ATOM 778 OD2 ASP A 131 39.228 14.404 11.474 1.00 1.08 O ATOM 0 H ASP A 131 36.823 13.258 7.344 1.00 0.31 H new ATOM 0 HA ASP A 131 38.131 15.683 8.294 1.00 0.41 H new ATOM 0 HB2 ASP A 131 37.554 13.550 9.671 1.00 0.32 H new ATOM 0 HB3 ASP A 131 39.107 12.983 9.090 1.00 0.32 H new ATOM 783 N GLY A 132 40.058 15.556 6.750 1.00 0.76 N ATOM 784 CA GLY A 132 41.221 15.651 5.838 1.00 1.00 C ATOM 785 C GLY A 132 40.993 16.861 4.934 1.00 0.97 C ATOM 786 O GLY A 132 41.838 17.247 4.151 1.00 1.15 O ATOM 0 H GLY A 132 39.725 16.462 7.080 1.00 0.76 H new ATOM 0 HA2 GLY A 132 42.145 15.764 6.405 1.00 1.00 H new ATOM 0 HA3 GLY A 132 41.319 14.742 5.245 1.00 1.00 H new ATOM 790 N ASP A 133 39.812 17.442 5.030 1.00 0.75 N ATOM 791 CA ASP A 133 39.424 18.614 4.188 1.00 0.73 C ATOM 792 C ASP A 133 38.603 19.650 5.001 1.00 0.44 C ATOM 793 O ASP A 133 38.752 20.840 4.801 1.00 0.36 O ATOM 794 CB ASP A 133 38.552 18.105 3.039 1.00 0.86 C ATOM 795 CG ASP A 133 38.339 19.225 2.019 1.00 1.64 C ATOM 796 OD1 ASP A 133 39.139 20.147 2.004 1.00 2.49 O ATOM 797 OD2 ASP A 133 37.381 19.142 1.268 1.00 2.01 O ATOM 0 H ASP A 133 39.086 17.138 5.678 1.00 0.75 H new ATOM 0 HA ASP A 133 40.330 19.099 3.825 1.00 0.73 H new ATOM 0 HB2 ASP A 133 39.028 17.249 2.560 1.00 0.86 H new ATOM 0 HB3 ASP A 133 37.591 17.762 3.423 1.00 0.86 H new ATOM 802 N GLY A 134 37.803 19.227 5.964 1.00 0.31 N ATOM 803 CA GLY A 134 37.060 20.218 6.833 1.00 0.06 C ATOM 804 C GLY A 134 35.559 20.330 6.497 1.00 0.07 C ATOM 805 O GLY A 134 34.741 20.201 7.386 1.00 0.14 O ATOM 0 H GLY A 134 37.632 18.246 6.186 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.169 19.926 7.877 1.00 0.06 H new ATOM 0 HA3 GLY A 134 37.522 21.200 6.727 1.00 0.06 H new ATOM 809 N GLN A 135 35.170 20.611 5.269 1.00 0.08 N ATOM 810 CA GLN A 135 33.697 20.776 4.965 1.00 0.14 C ATOM 811 C GLN A 135 33.201 19.723 3.960 1.00 0.15 C ATOM 812 O GLN A 135 33.896 19.374 3.027 1.00 0.19 O ATOM 813 CB GLN A 135 33.468 22.169 4.372 1.00 0.20 C ATOM 814 CG GLN A 135 34.099 23.230 5.282 1.00 0.36 C ATOM 815 CD GLN A 135 33.523 24.607 4.942 1.00 0.49 C ATOM 816 OE1 GLN A 135 33.493 24.998 3.792 1.00 0.61 O ATOM 817 NE2 GLN A 135 33.062 25.364 5.901 1.00 1.71 N ATOM 0 H GLN A 135 35.795 20.732 4.472 1.00 0.08 H new ATOM 0 HA GLN A 135 33.142 20.648 5.894 1.00 0.14 H new ATOM 0 HB2 GLN A 135 33.904 22.226 3.375 1.00 0.20 H new ATOM 0 HB3 GLN A 135 32.400 22.358 4.264 1.00 0.20 H new ATOM 0 HG2 GLN A 135 33.903 22.991 6.327 1.00 0.36 H new ATOM 0 HG3 GLN A 135 35.181 23.236 5.154 1.00 0.36 H new ATOM 0 HE21 GLN A 135 33.087 25.036 6.866 1.00 1.71 H new ATOM 0 HE22 GLN A 135 32.677 26.283 5.685 1.00 1.71 H new ATOM 826 N VAL A 136 32.004 19.215 4.152 1.00 0.20 N ATOM 827 CA VAL A 136 31.450 18.173 3.215 1.00 0.21 C ATOM 828 C VAL A 136 30.206 18.706 2.508 1.00 0.30 C ATOM 829 O VAL A 136 29.407 19.411 3.090 1.00 0.35 O ATOM 830 CB VAL A 136 31.058 16.908 3.999 1.00 0.14 C ATOM 831 CG1 VAL A 136 31.056 15.678 3.077 1.00 0.12 C ATOM 832 CG2 VAL A 136 32.046 16.676 5.138 1.00 0.09 C ATOM 0 H VAL A 136 31.383 19.476 4.918 1.00 0.20 H new ATOM 0 HA VAL A 136 32.220 17.933 2.482 1.00 0.21 H new ATOM 0 HB VAL A 136 30.056 17.053 4.402 1.00 0.14 H new ATOM 0 HG11 VAL A 136 30.776 14.794 3.650 1.00 0.12 H new ATOM 0 HG12 VAL A 136 30.339 15.829 2.270 1.00 0.12 H new ATOM 0 HG13 VAL A 136 32.051 15.537 2.656 1.00 0.12 H new ATOM 0 HG21 VAL A 136 31.762 15.779 5.689 1.00 0.09 H new ATOM 0 HG22 VAL A 136 33.049 16.549 4.730 1.00 0.09 H new ATOM 0 HG23 VAL A 136 32.034 17.534 5.811 1.00 0.09 H new ATOM 842 N ASN A 137 29.999 18.322 1.279 1.00 0.35 N ATOM 843 CA ASN A 137 28.781 18.745 0.582 1.00 0.46 C ATOM 844 C ASN A 137 27.648 17.819 1.026 1.00 0.46 C ATOM 845 O ASN A 137 27.632 16.644 0.715 1.00 0.77 O ATOM 846 CB ASN A 137 28.985 18.642 -0.920 1.00 0.55 C ATOM 847 CG ASN A 137 29.789 17.383 -1.251 1.00 1.43 C ATOM 848 OD1 ASN A 137 29.980 16.531 -0.406 1.00 1.43 O ATOM 849 ND2 ASN A 137 30.270 17.228 -2.454 1.00 2.45 N ATOM 0 H ASN A 137 30.630 17.732 0.737 1.00 0.35 H new ATOM 0 HA ASN A 137 28.540 19.781 0.822 1.00 0.46 H new ATOM 0 HB2 ASN A 137 28.020 18.611 -1.426 1.00 0.55 H new ATOM 0 HB3 ASN A 137 29.509 19.525 -1.286 1.00 0.55 H new ATOM 0 HD21 ASN A 137 30.806 16.392 -2.685 1.00 2.45 H new ATOM 0 HD22 ASN A 137 30.110 17.943 -3.163 1.00 2.45 H new ATOM 856 N TYR A 138 26.755 18.318 1.809 1.00 0.42 N ATOM 857 CA TYR A 138 25.665 17.473 2.368 1.00 0.38 C ATOM 858 C TYR A 138 24.809 16.836 1.273 1.00 0.37 C ATOM 859 O TYR A 138 24.114 15.874 1.519 1.00 0.31 O ATOM 860 CB TYR A 138 24.778 18.327 3.286 1.00 0.43 C ATOM 861 CG TYR A 138 24.204 19.487 2.509 1.00 0.33 C ATOM 862 CD1 TYR A 138 23.080 19.297 1.705 1.00 1.03 C ATOM 863 CD2 TYR A 138 24.805 20.747 2.577 1.00 0.99 C ATOM 864 CE1 TYR A 138 22.548 20.360 0.974 1.00 0.86 C ATOM 865 CE2 TYR A 138 24.282 21.812 1.843 1.00 1.16 C ATOM 866 CZ TYR A 138 23.150 21.622 1.040 1.00 0.40 C ATOM 867 OH TYR A 138 22.632 22.674 0.314 1.00 0.53 O ATOM 0 H TYR A 138 26.726 19.296 2.097 1.00 0.42 H new ATOM 0 HA TYR A 138 26.128 16.664 2.933 1.00 0.38 H new ATOM 0 HB2 TYR A 138 23.972 17.719 3.697 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.361 18.696 4.130 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.619 18.322 1.648 1.00 1.03 H new ATOM 0 HD2 TYR A 138 25.675 20.896 3.199 1.00 0.99 H new ATOM 0 HE1 TYR A 138 21.673 20.209 0.358 1.00 0.86 H new ATOM 0 HE2 TYR A 138 24.750 22.784 1.894 1.00 1.16 H new ATOM 0 HH TYR A 138 23.007 23.516 0.646 1.00 0.53 H new ATOM 877 N GLU A 139 24.818 17.352 0.084 1.00 0.47 N ATOM 878 CA GLU A 139 23.948 16.745 -0.966 1.00 0.48 C ATOM 879 C GLU A 139 24.296 15.257 -1.175 1.00 0.39 C ATOM 880 O GLU A 139 23.418 14.417 -1.173 1.00 0.35 O ATOM 881 CB GLU A 139 24.092 17.531 -2.295 1.00 0.52 C ATOM 882 CG GLU A 139 22.932 18.529 -2.459 1.00 1.36 C ATOM 883 CD GLU A 139 23.232 19.482 -3.617 1.00 1.39 C ATOM 884 OE1 GLU A 139 24.260 19.309 -4.251 1.00 0.77 O ATOM 885 OE2 GLU A 139 22.428 20.368 -3.850 1.00 2.90 O ATOM 0 H GLU A 139 25.377 18.153 -0.210 1.00 0.47 H new ATOM 0 HA GLU A 139 22.912 16.804 -0.634 1.00 0.48 H new ATOM 0 HB2 GLU A 139 25.043 18.064 -2.308 1.00 0.52 H new ATOM 0 HB3 GLU A 139 24.104 16.837 -3.135 1.00 0.52 H new ATOM 0 HG2 GLU A 139 22.002 17.993 -2.648 1.00 1.36 H new ATOM 0 HG3 GLU A 139 22.792 19.094 -1.537 1.00 1.36 H new ATOM 892 N GLU A 140 25.545 14.906 -1.365 1.00 0.40 N ATOM 893 CA GLU A 140 25.887 13.466 -1.582 1.00 0.34 C ATOM 894 C GLU A 140 25.378 12.628 -0.407 1.00 0.33 C ATOM 895 O GLU A 140 24.916 11.518 -0.584 1.00 0.31 O ATOM 896 CB GLU A 140 27.405 13.314 -1.698 1.00 0.37 C ATOM 897 CG GLU A 140 27.885 13.942 -3.008 1.00 1.00 C ATOM 898 CD GLU A 140 27.384 13.108 -4.188 1.00 1.49 C ATOM 899 OE1 GLU A 140 27.729 11.940 -4.252 1.00 1.46 O ATOM 900 OE2 GLU A 140 26.661 13.652 -5.007 1.00 2.77 O ATOM 0 H GLU A 140 26.337 15.549 -1.379 1.00 0.40 H new ATOM 0 HA GLU A 140 25.414 13.119 -2.501 1.00 0.34 H new ATOM 0 HB2 GLU A 140 27.895 13.795 -0.851 1.00 0.37 H new ATOM 0 HB3 GLU A 140 27.678 12.259 -1.667 1.00 0.37 H new ATOM 0 HG2 GLU A 140 27.517 14.965 -3.090 1.00 1.00 H new ATOM 0 HG3 GLU A 140 28.974 13.993 -3.022 1.00 1.00 H new ATOM 907 N PHE A 141 25.448 13.144 0.792 1.00 0.36 N ATOM 908 CA PHE A 141 24.953 12.356 1.960 1.00 0.36 C ATOM 909 C PHE A 141 23.422 12.254 1.868 1.00 0.36 C ATOM 910 O PHE A 141 22.839 11.246 2.210 1.00 0.38 O ATOM 911 CB PHE A 141 25.399 13.025 3.286 1.00 0.37 C ATOM 912 CG PHE A 141 26.487 12.202 3.973 1.00 0.28 C ATOM 913 CD1 PHE A 141 26.134 11.077 4.734 1.00 0.35 C ATOM 914 CD2 PHE A 141 27.841 12.569 3.864 1.00 0.13 C ATOM 915 CE1 PHE A 141 27.129 10.330 5.387 1.00 0.27 C ATOM 916 CE2 PHE A 141 28.826 11.809 4.517 1.00 0.04 C ATOM 917 CZ PHE A 141 28.467 10.702 5.273 1.00 0.12 C ATOM 0 H PHE A 141 25.822 14.067 1.012 1.00 0.36 H new ATOM 0 HA PHE A 141 25.377 11.352 1.945 1.00 0.36 H new ATOM 0 HB2 PHE A 141 25.770 14.030 3.084 1.00 0.37 H new ATOM 0 HB3 PHE A 141 24.542 13.130 3.951 1.00 0.37 H new ATOM 0 HD1 PHE A 141 25.098 10.785 4.818 1.00 0.35 H new ATOM 0 HD2 PHE A 141 28.122 13.433 3.280 1.00 0.13 H new ATOM 0 HE1 PHE A 141 26.857 9.468 5.977 1.00 0.27 H new ATOM 0 HE2 PHE A 141 29.866 12.087 4.430 1.00 0.04 H new ATOM 0 HZ PHE A 141 29.229 10.125 5.776 1.00 0.12 H new ATOM 927 N VAL A 142 22.766 13.280 1.392 1.00 0.35 N ATOM 928 CA VAL A 142 21.282 13.215 1.267 1.00 0.35 C ATOM 929 C VAL A 142 20.903 12.164 0.219 1.00 0.34 C ATOM 930 O VAL A 142 19.985 11.386 0.388 1.00 0.35 O ATOM 931 CB VAL A 142 20.743 14.573 0.799 1.00 0.36 C ATOM 932 CG1 VAL A 142 19.260 14.452 0.405 1.00 0.40 C ATOM 933 CG2 VAL A 142 20.872 15.570 1.938 1.00 0.31 C ATOM 0 H VAL A 142 23.192 14.155 1.086 1.00 0.35 H new ATOM 0 HA VAL A 142 20.857 12.955 2.237 1.00 0.35 H new ATOM 0 HB VAL A 142 21.315 14.906 -0.067 1.00 0.36 H new ATOM 0 HG11 VAL A 142 18.891 15.423 0.075 1.00 0.40 H new ATOM 0 HG12 VAL A 142 19.156 13.730 -0.405 1.00 0.40 H new ATOM 0 HG13 VAL A 142 18.681 14.117 1.266 1.00 0.40 H new ATOM 0 HG21 VAL A 142 20.492 16.540 1.617 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.296 15.220 2.795 1.00 0.31 H new ATOM 0 HG23 VAL A 142 21.920 15.666 2.220 1.00 0.31 H new ATOM 943 N GLN A 143 21.619 12.167 -0.875 1.00 0.31 N ATOM 944 CA GLN A 143 21.347 11.210 -1.982 1.00 0.27 C ATOM 945 C GLN A 143 21.556 9.769 -1.509 1.00 0.30 C ATOM 946 O GLN A 143 20.804 8.879 -1.853 1.00 0.31 O ATOM 947 CB GLN A 143 22.321 11.498 -3.129 1.00 0.25 C ATOM 948 CG GLN A 143 21.987 12.853 -3.756 1.00 0.22 C ATOM 949 CD GLN A 143 20.645 12.762 -4.483 1.00 0.40 C ATOM 950 OE1 GLN A 143 20.378 11.798 -5.173 1.00 0.82 O ATOM 951 NE2 GLN A 143 19.780 13.729 -4.351 1.00 1.57 N ATOM 0 H GLN A 143 22.395 12.806 -1.048 1.00 0.31 H new ATOM 0 HA GLN A 143 20.315 11.329 -2.311 1.00 0.27 H new ATOM 0 HB2 GLN A 143 23.346 11.500 -2.758 1.00 0.25 H new ATOM 0 HB3 GLN A 143 22.256 10.712 -3.881 1.00 0.25 H new ATOM 0 HG2 GLN A 143 21.943 13.622 -2.984 1.00 0.22 H new ATOM 0 HG3 GLN A 143 22.771 13.146 -4.454 1.00 0.22 H new ATOM 0 HE21 GLN A 143 20.004 14.538 -3.772 1.00 1.57 H new ATOM 0 HE22 GLN A 143 18.879 13.676 -4.827 1.00 1.57 H new ATOM 960 N MET A 144 22.589 9.527 -0.742 1.00 0.32 N ATOM 961 CA MET A 144 22.870 8.141 -0.265 1.00 0.34 C ATOM 962 C MET A 144 21.770 7.700 0.708 1.00 0.34 C ATOM 963 O MET A 144 21.347 6.560 0.704 1.00 0.38 O ATOM 964 CB MET A 144 24.242 8.107 0.434 1.00 0.33 C ATOM 965 CG MET A 144 25.378 8.018 -0.610 1.00 0.35 C ATOM 966 SD MET A 144 26.818 8.951 -0.025 1.00 0.27 S ATOM 967 CE MET A 144 27.290 7.839 1.322 1.00 0.79 C ATOM 0 H MET A 144 23.252 10.234 -0.425 1.00 0.32 H new ATOM 0 HA MET A 144 22.886 7.458 -1.114 1.00 0.34 H new ATOM 0 HB2 MET A 144 24.369 9.002 1.043 1.00 0.33 H new ATOM 0 HB3 MET A 144 24.292 7.252 1.109 1.00 0.33 H new ATOM 0 HG2 MET A 144 25.651 6.976 -0.777 1.00 0.35 H new ATOM 0 HG3 MET A 144 25.038 8.416 -1.566 1.00 0.35 H new ATOM 0 HE1 MET A 144 28.249 8.153 1.734 1.00 0.79 H new ATOM 0 HE2 MET A 144 26.531 7.872 2.104 1.00 0.79 H new ATOM 0 HE3 MET A 144 27.375 6.821 0.941 1.00 0.79 H new ATOM 977 N MET A 145 21.308 8.586 1.545 1.00 0.31 N ATOM 978 CA MET A 145 20.248 8.206 2.518 1.00 0.31 C ATOM 979 C MET A 145 18.923 7.967 1.792 1.00 0.35 C ATOM 980 O MET A 145 18.111 7.176 2.227 1.00 0.36 O ATOM 981 CB MET A 145 20.077 9.317 3.576 1.00 0.29 C ATOM 982 CG MET A 145 21.336 9.420 4.474 1.00 0.26 C ATOM 983 SD MET A 145 20.837 9.728 6.189 1.00 0.24 S ATOM 984 CE MET A 145 20.299 11.439 5.955 1.00 0.19 C ATOM 0 H MET A 145 21.619 9.556 1.597 1.00 0.31 H new ATOM 0 HA MET A 145 20.546 7.284 3.017 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.898 10.272 3.082 1.00 0.29 H new ATOM 0 HB3 MET A 145 19.202 9.108 4.191 1.00 0.29 H new ATOM 0 HG2 MET A 145 21.915 8.498 4.413 1.00 0.26 H new ATOM 0 HG3 MET A 145 21.981 10.225 4.122 1.00 0.26 H new ATOM 0 HE1 MET A 145 19.782 11.783 6.851 1.00 0.19 H new ATOM 0 HE2 MET A 145 21.167 12.072 5.772 1.00 0.19 H new ATOM 0 HE3 MET A 145 19.623 11.494 5.102 1.00 0.19 H new ATOM 994 N THR A 146 18.683 8.637 0.694 1.00 0.40 N ATOM 995 CA THR A 146 17.403 8.431 -0.026 1.00 0.46 C ATOM 996 C THR A 146 17.430 7.071 -0.738 1.00 0.56 C ATOM 997 O THR A 146 16.489 6.304 -0.692 1.00 0.82 O ATOM 998 CB THR A 146 17.243 9.587 -1.035 1.00 0.40 C ATOM 999 OG1 THR A 146 18.477 10.284 -1.134 1.00 0.52 O ATOM 1000 CG2 THR A 146 16.158 10.563 -0.574 1.00 0.42 C ATOM 0 H THR A 146 19.318 9.314 0.271 1.00 0.40 H new ATOM 0 HA THR A 146 16.558 8.428 0.662 1.00 0.46 H new ATOM 0 HB THR A 146 16.956 9.173 -2.002 1.00 0.40 H new ATOM 0 HG1 THR A 146 18.528 10.960 -0.427 1.00 0.52 H new ATOM 0 HG21 THR A 146 16.062 11.370 -1.300 1.00 0.42 H new ATOM 0 HG22 THR A 146 15.207 10.037 -0.489 1.00 0.42 H new ATOM 0 HG23 THR A 146 16.431 10.978 0.396 1.00 0.42 H new ATOM 1008 N ALA A 147 18.513 6.788 -1.389 1.00 0.46 N ATOM 1009 CA ALA A 147 18.662 5.499 -2.123 1.00 0.53 C ATOM 1010 C ALA A 147 18.522 4.323 -1.170 1.00 0.74 C ATOM 1011 O ALA A 147 18.001 3.277 -1.503 1.00 1.28 O ATOM 1012 CB ALA A 147 20.055 5.451 -2.755 1.00 1.25 C ATOM 0 H ALA A 147 19.323 7.406 -1.448 1.00 0.46 H new ATOM 0 HA ALA A 147 17.886 5.435 -2.886 1.00 0.53 H new ATOM 0 HB1 ALA A 147 20.177 4.512 -3.295 1.00 1.25 H new ATOM 0 HB2 ALA A 147 20.170 6.286 -3.447 1.00 1.25 H new ATOM 0 HB3 ALA A 147 20.812 5.521 -1.974 1.00 1.25 H new ATOM 1018 N LYS A 148 19.000 4.508 0.017 1.00 0.73 N ATOM 1019 CA LYS A 148 18.935 3.433 1.054 1.00 1.42 C ATOM 1020 C LYS A 148 18.713 4.069 2.428 1.00 1.99 C ATOM 1021 CB LYS A 148 20.252 2.652 1.066 1.00 1.41 C ATOM 1022 CG LYS A 148 20.370 1.818 -0.213 1.00 1.57 C ATOM 1023 CD LYS A 148 21.678 1.025 -0.184 1.00 0.54 C ATOM 1024 CE LYS A 148 21.804 0.196 -1.464 1.00 1.53 C ATOM 1025 NZ LYS A 148 21.750 1.099 -2.648 1.00 2.26 N ATOM 0 H LYS A 148 19.444 5.372 0.328 1.00 0.73 H new ATOM 0 HA LYS A 148 18.113 2.756 0.824 1.00 1.42 H new ATOM 0 HB2 LYS A 148 21.094 3.341 1.141 1.00 1.41 H new ATOM 0 HB3 LYS A 148 20.293 2.002 1.940 1.00 1.41 H new ATOM 0 HG2 LYS A 148 19.522 1.139 -0.297 1.00 1.57 H new ATOM 0 HG3 LYS A 148 20.345 2.468 -1.088 1.00 1.57 H new ATOM 0 HD2 LYS A 148 22.525 1.705 -0.094 1.00 0.54 H new ATOM 0 HD3 LYS A 148 21.700 0.372 0.688 1.00 0.54 H new ATOM 0 HE2 LYS A 148 22.742 -0.359 -1.459 1.00 1.53 H new ATOM 0 HE3 LYS A 148 20.999 -0.537 -1.516 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 22.194 0.630 -3.463 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 20.758 1.318 -2.872 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 22.260 1.980 -2.436 1.00 2.26 H new TER 1039 LYS A 148