USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 495 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 -150:sc= -2.05 (180deg=-2.6!) USER MOD Set 1.2: A 145 MET CE :methyl 178:sc= -0.7 (180deg=-0.73) USER MOD Set 2.1: A 107 HIS : no HD1:sc= 0.0596 K(o=0.22,f=-2) USER MOD Set 2.2: A 111 ASN : amide:sc= 0.161 K(o=0.22,f=-1.8!) USER MOD Single : A 94 LYS NZ :NH3+ 160:sc= -0.034 (180deg=-0.531) USER MOD Single : A 97 ASN : amide:sc= -0.729 K(o=-0.73,f=-4.3!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot -155:sc= -1.11! USER MOD Single : A 110 THR OG1 : rot -55:sc= -1.08! USER MOD Single : A 115 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 GLN :FLIP amide:sc= -4.43! C(o=-5!,f=-4.4!) USER MOD Single : A 137 ASN : amide:sc= -0.577! C(o=-0.58!,f=-7.7!) USER MOD Single : A 138 TYR OH : rot 165:sc= -0.0637 USER MOD Single : A 143 GLN : amide:sc= -0.496 X(o=-0.5,f=0) USER MOD Single : A 144 MET CE :methyl 159:sc= -1.02 (180deg=-2.52!) USER MOD Single : A 146 THR OG1 : rot -71:sc= 0.356 USER MOD Single : A 148 LYS NZ :NH3+ -159:sc= -0.056 (180deg=-0.583) USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 83 12.682 18.321 1.530 1.00 0.19 N ATOM 16 CA GLU A 83 13.040 19.749 1.745 1.00 0.16 C ATOM 17 C GLU A 83 13.375 19.949 3.218 1.00 0.11 C ATOM 18 O GLU A 83 14.256 20.707 3.573 1.00 0.11 O ATOM 19 CB GLU A 83 11.860 20.654 1.344 1.00 0.22 C ATOM 20 CG GLU A 83 11.895 20.934 -0.165 1.00 0.78 C ATOM 21 CD GLU A 83 13.066 21.864 -0.485 1.00 0.97 C ATOM 22 OE1 GLU A 83 13.545 22.518 0.428 1.00 2.22 O ATOM 23 OE2 GLU A 83 13.465 21.908 -1.637 1.00 0.99 O ATOM 0 HA GLU A 83 13.901 20.013 1.130 1.00 0.16 H new ATOM 0 HB2 GLU A 83 10.918 20.175 1.611 1.00 0.22 H new ATOM 0 HB3 GLU A 83 11.908 21.592 1.897 1.00 0.22 H new ATOM 0 HG2 GLU A 83 11.998 20.000 -0.717 1.00 0.78 H new ATOM 0 HG3 GLU A 83 10.957 21.390 -0.483 1.00 0.78 H new ATOM 30 N GLU A 84 12.690 19.255 4.074 1.00 0.09 N ATOM 31 CA GLU A 84 12.976 19.376 5.525 1.00 0.07 C ATOM 32 C GLU A 84 14.400 18.892 5.770 1.00 0.08 C ATOM 33 O GLU A 84 15.162 19.507 6.488 1.00 0.13 O ATOM 34 CB GLU A 84 11.991 18.515 6.319 1.00 0.08 C ATOM 35 CG GLU A 84 10.577 19.077 6.158 1.00 0.30 C ATOM 36 CD GLU A 84 10.075 18.801 4.739 1.00 1.19 C ATOM 37 OE1 GLU A 84 10.622 17.919 4.099 1.00 2.28 O ATOM 38 OE2 GLU A 84 9.151 19.477 4.317 1.00 1.64 O ATOM 0 H GLU A 84 11.941 18.606 3.831 1.00 0.09 H new ATOM 0 HA GLU A 84 12.870 20.412 5.846 1.00 0.07 H new ATOM 0 HB2 GLU A 84 12.026 17.484 5.966 1.00 0.08 H new ATOM 0 HB3 GLU A 84 12.271 18.501 7.372 1.00 0.08 H new ATOM 0 HG2 GLU A 84 9.908 18.620 6.887 1.00 0.30 H new ATOM 0 HG3 GLU A 84 10.576 20.149 6.353 1.00 0.30 H new ATOM 45 N ILE A 85 14.775 17.809 5.152 1.00 0.09 N ATOM 46 CA ILE A 85 16.165 17.320 5.332 1.00 0.14 C ATOM 47 C ILE A 85 17.091 18.421 4.813 1.00 0.08 C ATOM 48 O ILE A 85 18.119 18.707 5.392 1.00 0.09 O ATOM 49 CB ILE A 85 16.382 16.000 4.538 1.00 0.20 C ATOM 50 CG1 ILE A 85 15.780 14.814 5.341 1.00 0.27 C ATOM 51 CG2 ILE A 85 17.892 15.779 4.285 1.00 0.21 C ATOM 52 CD1 ILE A 85 16.319 13.467 4.837 1.00 0.30 C ATOM 0 H ILE A 85 14.186 17.248 4.537 1.00 0.09 H new ATOM 0 HA ILE A 85 16.372 17.103 6.380 1.00 0.14 H new ATOM 0 HB ILE A 85 15.880 16.064 3.573 1.00 0.20 H new ATOM 0 HG12 ILE A 85 16.018 14.930 6.398 1.00 0.27 H new ATOM 0 HG13 ILE A 85 14.693 14.828 5.255 1.00 0.27 H new ATOM 0 HG21 ILE A 85 18.036 14.853 3.729 1.00 0.21 H new ATOM 0 HG22 ILE A 85 18.290 16.614 3.709 1.00 0.21 H new ATOM 0 HG23 ILE A 85 18.415 15.714 5.239 1.00 0.21 H new ATOM 0 HD11 ILE A 85 15.878 12.658 5.419 1.00 0.30 H new ATOM 0 HD12 ILE A 85 16.059 13.341 3.786 1.00 0.30 H new ATOM 0 HD13 ILE A 85 17.403 13.445 4.947 1.00 0.30 H new ATOM 64 N ARG A 86 16.735 19.036 3.717 1.00 0.06 N ATOM 65 CA ARG A 86 17.603 20.105 3.157 1.00 0.09 C ATOM 66 C ARG A 86 17.605 21.309 4.090 1.00 0.11 C ATOM 67 O ARG A 86 18.632 21.931 4.282 1.00 0.17 O ATOM 68 CB ARG A 86 17.094 20.522 1.777 1.00 0.14 C ATOM 69 CG ARG A 86 18.033 21.580 1.194 1.00 0.60 C ATOM 70 CD ARG A 86 17.635 21.882 -0.253 1.00 0.60 C ATOM 71 NE ARG A 86 16.341 22.619 -0.273 1.00 0.90 N ATOM 72 CZ ARG A 86 15.963 23.243 -1.355 1.00 1.64 C ATOM 73 NH1 ARG A 86 16.718 23.218 -2.419 1.00 2.72 N ATOM 74 NH2 ARG A 86 14.831 23.891 -1.374 1.00 1.61 N ATOM 0 H ARG A 86 15.884 18.844 3.189 1.00 0.06 H new ATOM 0 HA ARG A 86 18.619 19.723 3.061 1.00 0.09 H new ATOM 0 HB2 ARG A 86 17.047 19.656 1.116 1.00 0.14 H new ATOM 0 HB3 ARG A 86 16.082 20.919 1.854 1.00 0.14 H new ATOM 0 HG2 ARG A 86 17.987 22.490 1.792 1.00 0.60 H new ATOM 0 HG3 ARG A 86 19.063 21.226 1.232 1.00 0.60 H new ATOM 0 HD2 ARG A 86 18.410 22.475 -0.738 1.00 0.60 H new ATOM 0 HD3 ARG A 86 17.545 20.954 -0.817 1.00 0.60 H new ATOM 0 HE ARG A 86 15.751 22.636 0.559 1.00 0.90 H new ATOM 0 HH11 ARG A 86 17.603 22.711 -2.405 1.00 2.72 H new ATOM 0 HH12 ARG A 86 16.423 23.705 -3.265 1.00 2.72 H new ATOM 0 HH21 ARG A 86 14.240 23.910 -0.543 1.00 1.61 H new ATOM 0 HH22 ARG A 86 14.537 24.378 -2.220 1.00 1.61 H new ATOM 88 N GLU A 87 16.485 21.686 4.670 1.00 0.09 N ATOM 89 CA GLU A 87 16.494 22.879 5.557 1.00 0.12 C ATOM 90 C GLU A 87 17.281 22.573 6.827 1.00 0.10 C ATOM 91 O GLU A 87 17.987 23.424 7.331 1.00 0.10 O ATOM 92 CB GLU A 87 15.060 23.351 5.875 1.00 0.14 C ATOM 93 CG GLU A 87 14.515 24.167 4.700 1.00 0.39 C ATOM 94 CD GLU A 87 13.096 24.638 5.024 1.00 1.85 C ATOM 95 OE1 GLU A 87 12.546 24.164 6.005 1.00 2.39 O ATOM 96 OE2 GLU A 87 12.583 25.464 4.287 1.00 3.05 O ATOM 0 H GLU A 87 15.583 21.222 4.565 1.00 0.09 H new ATOM 0 HA GLU A 87 16.988 23.700 5.037 1.00 0.12 H new ATOM 0 HB2 GLU A 87 14.417 22.491 6.063 1.00 0.14 H new ATOM 0 HB3 GLU A 87 15.058 23.955 6.782 1.00 0.14 H new ATOM 0 HG2 GLU A 87 15.160 25.025 4.508 1.00 0.39 H new ATOM 0 HG3 GLU A 87 14.511 23.562 3.793 1.00 0.39 H new ATOM 103 N ALA A 88 17.220 21.376 7.344 1.00 0.07 N ATOM 104 CA ALA A 88 18.028 21.094 8.548 1.00 0.06 C ATOM 105 C ALA A 88 19.470 21.249 8.117 1.00 0.04 C ATOM 106 O ALA A 88 20.238 21.969 8.700 1.00 0.06 O ATOM 107 CB ALA A 88 17.781 19.656 9.011 1.00 0.05 C ATOM 0 H ALA A 88 16.658 20.602 6.990 1.00 0.07 H new ATOM 0 HA ALA A 88 17.775 21.761 9.372 1.00 0.06 H new ATOM 0 HB1 ALA A 88 18.379 19.452 9.899 1.00 0.05 H new ATOM 0 HB2 ALA A 88 16.725 19.526 9.247 1.00 0.05 H new ATOM 0 HB3 ALA A 88 18.063 18.965 8.217 1.00 0.05 H new ATOM 113 N PHE A 89 19.845 20.609 7.051 1.00 0.05 N ATOM 114 CA PHE A 89 21.236 20.769 6.591 1.00 0.06 C ATOM 115 C PHE A 89 21.518 22.273 6.431 1.00 0.07 C ATOM 116 O PHE A 89 22.567 22.750 6.815 1.00 0.08 O ATOM 117 CB PHE A 89 21.459 19.984 5.286 1.00 0.07 C ATOM 118 CG PHE A 89 21.807 18.539 5.618 1.00 0.07 C ATOM 119 CD1 PHE A 89 22.973 18.259 6.347 1.00 0.09 C ATOM 120 CD2 PHE A 89 20.975 17.477 5.202 1.00 0.06 C ATOM 121 CE1 PHE A 89 23.306 16.954 6.660 1.00 0.11 C ATOM 122 CE2 PHE A 89 21.328 16.145 5.533 1.00 0.09 C ATOM 123 CZ PHE A 89 22.506 15.905 6.270 1.00 0.11 C ATOM 0 H PHE A 89 19.257 19.993 6.490 1.00 0.05 H new ATOM 0 HA PHE A 89 21.937 20.360 7.319 1.00 0.06 H new ATOM 0 HB2 PHE A 89 20.561 20.021 4.669 1.00 0.07 H new ATOM 0 HB3 PHE A 89 22.263 20.439 4.707 1.00 0.07 H new ATOM 0 HD1 PHE A 89 23.614 19.068 6.665 1.00 0.09 H new ATOM 0 HD2 PHE A 89 20.077 17.678 4.636 1.00 0.06 H new ATOM 0 HE1 PHE A 89 24.208 16.755 7.219 1.00 0.11 H new ATOM 0 HE2 PHE A 89 20.701 15.322 5.224 1.00 0.09 H new ATOM 0 HZ PHE A 89 22.781 14.893 6.529 1.00 0.11 H new ATOM 133 N ARG A 90 20.582 23.041 5.921 1.00 0.07 N ATOM 134 CA ARG A 90 20.791 24.519 5.805 1.00 0.07 C ATOM 135 C ARG A 90 20.918 25.117 7.208 1.00 0.06 C ATOM 136 O ARG A 90 21.714 26.007 7.434 1.00 0.07 O ATOM 137 CB ARG A 90 19.600 25.153 5.081 1.00 0.06 C ATOM 138 CG ARG A 90 19.915 26.619 4.748 1.00 0.35 C ATOM 139 CD ARG A 90 18.648 27.333 4.227 1.00 0.34 C ATOM 140 NE ARG A 90 18.994 28.196 3.051 1.00 1.93 N ATOM 141 CZ ARG A 90 20.029 28.995 3.074 1.00 3.33 C ATOM 142 NH1 ARG A 90 20.716 29.163 4.170 1.00 4.69 N ATOM 143 NH2 ARG A 90 20.354 29.660 1.999 1.00 3.73 N ATOM 0 H ARG A 90 19.681 22.706 5.580 1.00 0.07 H new ATOM 0 HA ARG A 90 21.700 24.718 5.237 1.00 0.07 H new ATOM 0 HB2 ARG A 90 19.383 24.601 4.166 1.00 0.06 H new ATOM 0 HB3 ARG A 90 18.710 25.096 5.707 1.00 0.06 H new ATOM 0 HG2 ARG A 90 20.289 27.129 5.636 1.00 0.35 H new ATOM 0 HG3 ARG A 90 20.703 26.667 3.997 1.00 0.35 H new ATOM 0 HD2 ARG A 90 17.897 26.597 3.940 1.00 0.34 H new ATOM 0 HD3 ARG A 90 18.211 27.941 5.019 1.00 0.34 H new ATOM 0 HE ARG A 90 18.410 28.159 2.216 1.00 1.93 H new ATOM 0 HH11 ARG A 90 20.448 28.669 5.021 1.00 4.69 H new ATOM 0 HH12 ARG A 90 21.521 29.789 4.176 1.00 4.69 H new ATOM 0 HH21 ARG A 90 19.802 29.555 1.148 1.00 3.73 H new ATOM 0 HH22 ARG A 90 21.160 30.285 2.010 1.00 3.73 H new ATOM 157 N VAL A 91 20.171 24.624 8.170 1.00 0.06 N ATOM 158 CA VAL A 91 20.295 25.156 9.562 1.00 0.06 C ATOM 159 C VAL A 91 21.738 24.924 9.983 1.00 0.09 C ATOM 160 O VAL A 91 22.264 25.574 10.865 1.00 0.11 O ATOM 161 CB VAL A 91 19.348 24.368 10.505 1.00 0.04 C ATOM 162 CG1 VAL A 91 19.919 24.286 11.933 1.00 0.06 C ATOM 163 CG2 VAL A 91 17.971 25.044 10.543 1.00 0.02 C ATOM 0 H VAL A 91 19.484 23.879 8.050 1.00 0.06 H new ATOM 0 HA VAL A 91 20.030 26.212 9.610 1.00 0.06 H new ATOM 0 HB VAL A 91 19.253 23.354 10.115 1.00 0.04 H new ATOM 0 HG11 VAL A 91 19.231 23.728 12.568 1.00 0.06 H new ATOM 0 HG12 VAL A 91 20.884 23.780 11.910 1.00 0.06 H new ATOM 0 HG13 VAL A 91 20.046 25.292 12.332 1.00 0.06 H new ATOM 0 HG21 VAL A 91 17.310 24.486 11.207 1.00 0.02 H new ATOM 0 HG22 VAL A 91 18.077 26.065 10.910 1.00 0.02 H new ATOM 0 HG23 VAL A 91 17.546 25.062 9.539 1.00 0.02 H new ATOM 173 N PHE A 92 22.369 23.970 9.359 1.00 0.10 N ATOM 174 CA PHE A 92 23.762 23.628 9.695 1.00 0.13 C ATOM 175 C PHE A 92 24.701 24.267 8.676 1.00 0.17 C ATOM 176 O PHE A 92 25.867 23.939 8.602 1.00 0.19 O ATOM 177 CB PHE A 92 23.865 22.107 9.705 1.00 0.12 C ATOM 178 CG PHE A 92 23.381 21.635 11.057 1.00 0.11 C ATOM 179 CD1 PHE A 92 22.020 21.358 11.307 1.00 0.07 C ATOM 180 CD2 PHE A 92 24.303 21.560 12.086 1.00 0.17 C ATOM 181 CE1 PHE A 92 21.602 21.013 12.588 1.00 0.13 C ATOM 182 CE2 PHE A 92 23.888 21.195 13.376 1.00 0.21 C ATOM 183 CZ PHE A 92 22.529 20.929 13.623 1.00 0.19 C ATOM 0 H PHE A 92 21.961 23.405 8.614 1.00 0.10 H new ATOM 0 HA PHE A 92 24.051 24.010 10.674 1.00 0.13 H new ATOM 0 HB2 PHE A 92 23.260 21.675 8.908 1.00 0.12 H new ATOM 0 HB3 PHE A 92 24.893 21.790 9.532 1.00 0.12 H new ATOM 0 HD1 PHE A 92 21.302 21.414 10.502 1.00 0.07 H new ATOM 0 HD2 PHE A 92 25.343 21.782 11.896 1.00 0.17 H new ATOM 0 HE1 PHE A 92 20.559 20.810 12.780 1.00 0.13 H new ATOM 0 HE2 PHE A 92 24.609 21.119 14.176 1.00 0.21 H new ATOM 0 HZ PHE A 92 22.204 20.659 14.617 1.00 0.19 H new ATOM 193 N ASP A 93 24.212 25.229 7.937 1.00 0.20 N ATOM 194 CA ASP A 93 25.066 25.969 6.961 1.00 0.24 C ATOM 195 C ASP A 93 24.742 27.463 7.110 1.00 0.45 C ATOM 196 O ASP A 93 23.824 27.997 6.520 1.00 0.55 O ATOM 197 CB ASP A 93 24.770 25.500 5.537 1.00 0.27 C ATOM 198 CG ASP A 93 25.736 26.173 4.560 1.00 0.32 C ATOM 199 OD1 ASP A 93 26.563 26.946 5.013 1.00 1.46 O ATOM 200 OD2 ASP A 93 25.631 25.903 3.374 1.00 1.03 O ATOM 0 H ASP A 93 23.240 25.538 7.970 1.00 0.20 H new ATOM 0 HA ASP A 93 26.122 25.785 7.157 1.00 0.24 H new ATOM 0 HB2 ASP A 93 24.869 24.416 5.473 1.00 0.27 H new ATOM 0 HB3 ASP A 93 23.741 25.742 5.271 1.00 0.27 H new ATOM 205 N LYS A 94 25.484 28.095 7.972 1.00 0.56 N ATOM 206 CA LYS A 94 25.247 29.537 8.288 1.00 0.76 C ATOM 207 C LYS A 94 25.363 30.427 7.056 1.00 0.71 C ATOM 208 O LYS A 94 24.824 31.515 7.010 1.00 0.85 O ATOM 209 CB LYS A 94 26.303 29.985 9.301 1.00 0.95 C ATOM 210 CG LYS A 94 26.040 29.309 10.648 1.00 1.08 C ATOM 211 CD LYS A 94 27.097 29.759 11.658 1.00 1.67 C ATOM 212 CE LYS A 94 26.836 29.084 13.005 1.00 2.57 C ATOM 213 NZ LYS A 94 26.986 27.609 12.858 1.00 3.98 N ATOM 0 H LYS A 94 26.259 27.670 8.482 1.00 0.56 H new ATOM 0 HA LYS A 94 24.234 29.633 8.680 1.00 0.76 H new ATOM 0 HB2 LYS A 94 27.299 29.727 8.941 1.00 0.95 H new ATOM 0 HB3 LYS A 94 26.276 31.069 9.415 1.00 0.95 H new ATOM 0 HG2 LYS A 94 25.044 29.567 11.008 1.00 1.08 H new ATOM 0 HG3 LYS A 94 26.067 28.225 10.535 1.00 1.08 H new ATOM 0 HD2 LYS A 94 28.093 29.502 11.297 1.00 1.67 H new ATOM 0 HD3 LYS A 94 27.069 30.843 11.771 1.00 1.67 H new ATOM 0 HE2 LYS A 94 27.535 29.459 13.753 1.00 2.57 H new ATOM 0 HE3 LYS A 94 25.833 29.325 13.357 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 27.147 27.182 13.792 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 26.120 27.212 12.440 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 27.796 27.402 12.239 1.00 3.98 H new ATOM 227 N ASP A 95 26.092 29.986 6.079 1.00 0.59 N ATOM 228 CA ASP A 95 26.292 30.818 4.852 1.00 0.54 C ATOM 229 C ASP A 95 25.372 30.367 3.718 1.00 0.19 C ATOM 230 O ASP A 95 25.512 30.815 2.598 1.00 0.21 O ATOM 231 CB ASP A 95 27.742 30.682 4.393 1.00 0.81 C ATOM 232 CG ASP A 95 28.664 31.383 5.392 1.00 1.98 C ATOM 233 OD1 ASP A 95 28.186 32.253 6.100 1.00 2.32 O ATOM 234 OD2 ASP A 95 29.834 31.037 5.432 1.00 3.10 O ATOM 0 H ASP A 95 26.564 29.082 6.070 1.00 0.59 H new ATOM 0 HA ASP A 95 26.056 31.854 5.097 1.00 0.54 H new ATOM 0 HB2 ASP A 95 28.011 29.629 4.311 1.00 0.81 H new ATOM 0 HB3 ASP A 95 27.863 31.120 3.402 1.00 0.81 H new ATOM 239 N GLY A 96 24.416 29.510 3.997 1.00 0.07 N ATOM 240 CA GLY A 96 23.466 29.048 2.932 1.00 0.43 C ATOM 241 C GLY A 96 24.213 28.844 1.613 1.00 0.33 C ATOM 242 O GLY A 96 23.918 29.485 0.623 1.00 0.46 O ATOM 0 H GLY A 96 24.252 29.109 4.921 1.00 0.07 H new ATOM 0 HA2 GLY A 96 22.991 28.116 3.237 1.00 0.43 H new ATOM 0 HA3 GLY A 96 22.672 29.782 2.799 1.00 0.43 H new ATOM 246 N ASN A 97 25.194 27.972 1.601 1.00 0.12 N ATOM 247 CA ASN A 97 25.989 27.737 0.354 1.00 0.10 C ATOM 248 C ASN A 97 25.916 26.267 -0.062 1.00 0.15 C ATOM 249 O ASN A 97 25.210 25.911 -0.984 1.00 0.38 O ATOM 250 CB ASN A 97 27.449 28.119 0.610 1.00 0.17 C ATOM 251 CG ASN A 97 28.217 28.120 -0.714 1.00 0.30 C ATOM 252 OD1 ASN A 97 27.796 27.505 -1.673 1.00 1.31 O ATOM 253 ND2 ASN A 97 29.334 28.789 -0.806 1.00 0.76 N ATOM 0 H ASN A 97 25.479 27.411 2.404 1.00 0.12 H new ATOM 0 HA ASN A 97 25.576 28.348 -0.448 1.00 0.10 H new ATOM 0 HB2 ASN A 97 27.502 29.104 1.074 1.00 0.17 H new ATOM 0 HB3 ASN A 97 27.904 27.414 1.306 1.00 0.17 H new ATOM 0 HD21 ASN A 97 29.854 28.795 -1.684 1.00 0.76 H new ATOM 0 HD22 ASN A 97 29.687 29.305 -0.000 1.00 0.76 H new ATOM 260 N GLY A 98 26.625 25.408 0.612 1.00 0.08 N ATOM 261 CA GLY A 98 26.547 23.966 0.222 1.00 0.11 C ATOM 262 C GLY A 98 27.459 23.048 1.054 1.00 0.11 C ATOM 263 O GLY A 98 27.338 21.842 0.970 1.00 0.23 O ATOM 0 H GLY A 98 27.240 25.628 1.395 1.00 0.08 H new ATOM 0 HA2 GLY A 98 25.516 23.627 0.323 1.00 0.11 H new ATOM 0 HA3 GLY A 98 26.812 23.869 -0.831 1.00 0.11 H new ATOM 267 N TYR A 99 28.379 23.574 1.826 1.00 0.14 N ATOM 268 CA TYR A 99 29.301 22.692 2.618 1.00 0.18 C ATOM 269 C TYR A 99 29.187 22.960 4.129 1.00 0.19 C ATOM 270 O TYR A 99 29.123 24.089 4.573 1.00 0.18 O ATOM 271 CB TYR A 99 30.736 22.987 2.181 1.00 0.15 C ATOM 272 CG TYR A 99 30.892 22.704 0.705 1.00 0.15 C ATOM 273 CD1 TYR A 99 30.423 23.628 -0.238 1.00 0.78 C ATOM 274 CD2 TYR A 99 31.510 21.522 0.279 1.00 0.81 C ATOM 275 CE1 TYR A 99 30.571 23.368 -1.606 1.00 0.80 C ATOM 276 CE2 TYR A 99 31.658 21.263 -1.089 1.00 0.80 C ATOM 277 CZ TYR A 99 31.188 22.186 -2.031 1.00 0.18 C ATOM 278 OH TYR A 99 31.334 21.929 -3.380 1.00 0.21 O ATOM 0 H TYR A 99 28.533 24.575 1.944 1.00 0.14 H new ATOM 0 HA TYR A 99 29.028 21.653 2.434 1.00 0.18 H new ATOM 0 HB2 TYR A 99 30.982 24.028 2.389 1.00 0.15 H new ATOM 0 HB3 TYR A 99 31.433 22.375 2.753 1.00 0.15 H new ATOM 0 HD1 TYR A 99 29.947 24.540 0.090 1.00 0.78 H new ATOM 0 HD2 TYR A 99 31.873 20.810 1.006 1.00 0.81 H new ATOM 0 HE1 TYR A 99 30.209 24.080 -2.333 1.00 0.80 H new ATOM 0 HE2 TYR A 99 32.135 20.351 -1.418 1.00 0.80 H new ATOM 0 HH TYR A 99 31.784 21.067 -3.502 1.00 0.21 H new ATOM 288 N ILE A 100 29.233 21.909 4.918 1.00 0.20 N ATOM 289 CA ILE A 100 29.208 22.046 6.410 1.00 0.21 C ATOM 290 C ILE A 100 30.223 21.039 6.946 1.00 0.19 C ATOM 291 O ILE A 100 30.663 20.165 6.227 1.00 0.18 O ATOM 292 CB ILE A 100 27.809 21.775 7.007 1.00 0.23 C ATOM 293 CG1 ILE A 100 27.377 20.321 6.753 1.00 0.26 C ATOM 294 CG2 ILE A 100 26.800 22.729 6.363 1.00 0.17 C ATOM 295 CD1 ILE A 100 26.047 20.033 7.463 1.00 0.31 C ATOM 0 H ILE A 100 29.288 20.947 4.583 1.00 0.20 H new ATOM 0 HA ILE A 100 29.455 23.069 6.695 1.00 0.21 H new ATOM 0 HB ILE A 100 27.847 21.938 8.084 1.00 0.23 H new ATOM 0 HG12 ILE A 100 27.271 20.147 5.682 1.00 0.26 H new ATOM 0 HG13 ILE A 100 28.146 19.637 7.113 1.00 0.26 H new ATOM 0 HG21 ILE A 100 25.809 22.545 6.778 1.00 0.17 H new ATOM 0 HG22 ILE A 100 27.093 23.759 6.565 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.779 22.563 5.286 1.00 0.17 H new ATOM 0 HD11 ILE A 100 25.751 19.001 7.276 1.00 0.31 H new ATOM 0 HD12 ILE A 100 26.166 20.188 8.535 1.00 0.31 H new ATOM 0 HD13 ILE A 100 25.278 20.706 7.082 1.00 0.31 H new ATOM 307 N SER A 101 30.607 21.134 8.180 1.00 0.21 N ATOM 308 CA SER A 101 31.600 20.151 8.701 1.00 0.19 C ATOM 309 C SER A 101 30.939 18.788 8.938 1.00 0.15 C ATOM 310 O SER A 101 29.782 18.682 9.284 1.00 0.14 O ATOM 311 CB SER A 101 32.222 20.660 9.995 1.00 0.20 C ATOM 312 OG SER A 101 31.218 20.763 10.996 1.00 0.17 O ATOM 0 H SER A 101 30.286 21.836 8.847 1.00 0.21 H new ATOM 0 HA SER A 101 32.385 20.032 7.954 1.00 0.19 H new ATOM 0 HB2 SER A 101 33.010 19.982 10.324 1.00 0.20 H new ATOM 0 HB3 SER A 101 32.687 21.632 9.830 1.00 0.20 H new ATOM 0 HG SER A 101 31.485 21.434 11.659 1.00 0.17 H new ATOM 318 N ALA A 102 31.684 17.747 8.713 1.00 0.11 N ATOM 319 CA ALA A 102 31.132 16.366 8.882 1.00 0.07 C ATOM 320 C ALA A 102 30.510 16.167 10.261 1.00 0.04 C ATOM 321 O ALA A 102 29.493 15.514 10.391 1.00 0.03 O ATOM 322 CB ALA A 102 32.257 15.357 8.720 1.00 0.04 C ATOM 0 H ALA A 102 32.659 17.787 8.417 1.00 0.11 H new ATOM 0 HA ALA A 102 30.358 16.224 8.127 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.862 14.349 8.842 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.695 15.457 7.727 1.00 0.04 H new ATOM 0 HB3 ALA A 102 33.022 15.541 9.475 1.00 0.04 H new ATOM 328 N ALA A 103 31.080 16.709 11.292 1.00 0.06 N ATOM 329 CA ALA A 103 30.453 16.508 12.628 1.00 0.06 C ATOM 330 C ALA A 103 29.087 17.168 12.590 1.00 0.04 C ATOM 331 O ALA A 103 28.111 16.643 13.089 1.00 0.07 O ATOM 332 CB ALA A 103 31.313 17.158 13.714 1.00 0.12 C ATOM 0 H ALA A 103 31.932 17.270 11.276 1.00 0.06 H new ATOM 0 HA ALA A 103 30.364 15.446 12.855 1.00 0.06 H new ATOM 0 HB1 ALA A 103 30.846 17.006 14.687 1.00 0.12 H new ATOM 0 HB2 ALA A 103 32.305 16.706 13.712 1.00 0.12 H new ATOM 0 HB3 ALA A 103 31.401 18.226 13.517 1.00 0.12 H new ATOM 338 N GLU A 104 29.011 18.319 11.982 1.00 0.04 N ATOM 339 CA GLU A 104 27.713 19.020 11.884 1.00 0.05 C ATOM 340 C GLU A 104 26.739 18.140 11.081 1.00 0.05 C ATOM 341 O GLU A 104 25.578 18.015 11.418 1.00 0.17 O ATOM 342 CB GLU A 104 27.906 20.385 11.203 1.00 0.08 C ATOM 343 CG GLU A 104 28.228 21.457 12.254 1.00 0.66 C ATOM 344 CD GLU A 104 29.514 21.082 12.996 1.00 0.61 C ATOM 345 OE1 GLU A 104 29.538 20.024 13.604 1.00 0.81 O ATOM 346 OE2 GLU A 104 30.451 21.861 12.948 1.00 0.43 O ATOM 0 H GLU A 104 29.798 18.801 11.549 1.00 0.04 H new ATOM 0 HA GLU A 104 27.303 19.195 12.879 1.00 0.05 H new ATOM 0 HB2 GLU A 104 28.714 20.325 10.473 1.00 0.08 H new ATOM 0 HB3 GLU A 104 27.003 20.659 10.657 1.00 0.08 H new ATOM 0 HG2 GLU A 104 28.344 22.428 11.773 1.00 0.66 H new ATOM 0 HG3 GLU A 104 27.402 21.548 12.960 1.00 0.66 H new ATOM 353 N LEU A 105 27.211 17.520 10.031 1.00 0.07 N ATOM 354 CA LEU A 105 26.350 16.628 9.192 1.00 0.04 C ATOM 355 C LEU A 105 25.881 15.431 10.020 1.00 0.05 C ATOM 356 O LEU A 105 24.708 15.114 10.045 1.00 0.04 O ATOM 357 CB LEU A 105 27.207 16.154 7.998 1.00 0.02 C ATOM 358 CG LEU A 105 26.415 15.069 7.124 1.00 0.03 C ATOM 359 CD1 LEU A 105 26.196 15.366 5.593 1.00 0.13 C ATOM 360 CD2 LEU A 105 27.144 13.730 7.210 1.00 0.16 C ATOM 0 H LEU A 105 28.177 17.595 9.712 1.00 0.07 H new ATOM 0 HA LEU A 105 25.466 17.158 8.839 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.472 17.007 7.374 1.00 0.02 H new ATOM 0 HB3 LEU A 105 28.140 15.723 8.362 1.00 0.02 H new ATOM 0 HG LEU A 105 25.419 15.082 7.567 1.00 0.03 H new ATOM 0 HD11 LEU A 105 25.646 14.542 5.138 1.00 0.13 H new ATOM 0 HD12 LEU A 105 25.627 16.289 5.479 1.00 0.13 H new ATOM 0 HD13 LEU A 105 27.163 15.473 5.101 1.00 0.13 H new ATOM 0 HD21 LEU A 105 26.611 12.987 6.618 1.00 0.16 H new ATOM 0 HD22 LEU A 105 28.157 13.842 6.825 1.00 0.16 H new ATOM 0 HD23 LEU A 105 27.185 13.404 8.249 1.00 0.16 H new ATOM 372 N ARG A 106 26.770 14.765 10.705 1.00 0.09 N ATOM 373 CA ARG A 106 26.340 13.598 11.530 1.00 0.13 C ATOM 374 C ARG A 106 25.304 14.105 12.521 1.00 0.12 C ATOM 375 O ARG A 106 24.356 13.428 12.842 1.00 0.11 O ATOM 376 CB ARG A 106 27.533 13.010 12.302 1.00 0.23 C ATOM 377 CG ARG A 106 28.402 12.142 11.386 1.00 1.61 C ATOM 378 CD ARG A 106 29.372 11.322 12.245 1.00 1.56 C ATOM 379 NE ARG A 106 29.809 12.136 13.415 1.00 2.66 N ATOM 380 CZ ARG A 106 30.396 11.561 14.429 1.00 2.57 C ATOM 381 NH1 ARG A 106 30.596 10.271 14.422 1.00 3.52 N ATOM 382 NH2 ARG A 106 30.783 12.275 15.450 1.00 2.04 N ATOM 0 H ARG A 106 27.768 14.975 10.730 1.00 0.09 H new ATOM 0 HA ARG A 106 25.932 12.816 10.889 1.00 0.13 H new ATOM 0 HB2 ARG A 106 28.133 13.817 12.722 1.00 0.23 H new ATOM 0 HB3 ARG A 106 27.171 12.413 13.139 1.00 0.23 H new ATOM 0 HG2 ARG A 106 27.775 11.479 10.790 1.00 1.61 H new ATOM 0 HG3 ARG A 106 28.956 12.769 10.688 1.00 1.61 H new ATOM 0 HD2 ARG A 106 28.888 10.407 12.586 1.00 1.56 H new ATOM 0 HD3 ARG A 106 30.237 11.024 11.652 1.00 1.56 H new ATOM 0 HE ARG A 106 29.649 13.143 13.423 1.00 2.66 H new ATOM 0 HH11 ARG A 106 30.294 9.712 13.624 1.00 3.52 H new ATOM 0 HH12 ARG A 106 31.055 9.822 15.215 1.00 3.52 H new ATOM 0 HH21 ARG A 106 30.627 13.283 15.456 1.00 2.04 H new ATOM 0 HH22 ARG A 106 31.242 11.825 16.242 1.00 2.04 H new ATOM 396 N HIS A 107 25.489 15.299 12.996 1.00 0.12 N ATOM 397 CA HIS A 107 24.527 15.870 13.974 1.00 0.15 C ATOM 398 C HIS A 107 23.190 16.151 13.292 1.00 0.12 C ATOM 399 O HIS A 107 22.141 15.831 13.815 1.00 0.16 O ATOM 400 CB HIS A 107 25.125 17.155 14.547 1.00 0.18 C ATOM 401 CG HIS A 107 24.446 17.494 15.837 1.00 0.23 C ATOM 402 ND1 HIS A 107 24.357 16.601 16.892 1.00 0.49 N ATOM 403 CD2 HIS A 107 23.822 18.628 16.250 1.00 0.28 C ATOM 404 CE1 HIS A 107 23.693 17.218 17.886 1.00 0.45 C ATOM 405 NE2 HIS A 107 23.342 18.461 17.545 1.00 0.26 N ATOM 0 H HIS A 107 26.269 15.908 12.749 1.00 0.12 H new ATOM 0 HA HIS A 107 24.347 15.161 14.782 1.00 0.15 H new ATOM 0 HB2 HIS A 107 26.195 17.029 14.710 1.00 0.18 H new ATOM 0 HB3 HIS A 107 25.005 17.972 13.836 1.00 0.18 H new ATOM 0 HD2 HIS A 107 23.715 19.526 15.660 1.00 0.28 H new ATOM 0 HE1 HIS A 107 23.471 16.765 18.841 1.00 0.45 H new ATOM 0 HE2 HIS A 107 22.833 19.140 18.111 1.00 0.26 H new ATOM 413 N VAL A 108 23.210 16.729 12.121 1.00 0.08 N ATOM 414 CA VAL A 108 21.937 17.009 11.406 1.00 0.09 C ATOM 415 C VAL A 108 21.169 15.695 11.242 1.00 0.09 C ATOM 416 O VAL A 108 19.973 15.617 11.452 1.00 0.10 O ATOM 417 CB VAL A 108 22.264 17.545 9.996 1.00 0.09 C ATOM 418 CG1 VAL A 108 20.955 17.792 9.218 1.00 0.10 C ATOM 419 CG2 VAL A 108 23.079 18.851 10.108 1.00 0.09 C ATOM 0 H VAL A 108 24.056 17.019 11.630 1.00 0.08 H new ATOM 0 HA VAL A 108 21.349 17.735 11.967 1.00 0.09 H new ATOM 0 HB VAL A 108 22.859 16.808 9.457 1.00 0.09 H new ATOM 0 HG11 VAL A 108 21.189 18.170 8.223 1.00 0.10 H new ATOM 0 HG12 VAL A 108 20.402 16.857 9.130 1.00 0.10 H new ATOM 0 HG13 VAL A 108 20.348 18.524 9.751 1.00 0.10 H new ATOM 0 HG21 VAL A 108 23.307 19.224 9.110 1.00 0.09 H new ATOM 0 HG22 VAL A 108 22.498 19.597 10.651 1.00 0.09 H new ATOM 0 HG23 VAL A 108 24.008 18.655 10.643 1.00 0.09 H new ATOM 429 N MET A 109 21.866 14.666 10.817 1.00 0.09 N ATOM 430 CA MET A 109 21.210 13.354 10.571 1.00 0.10 C ATOM 431 C MET A 109 20.641 12.742 11.867 1.00 0.09 C ATOM 432 O MET A 109 19.669 12.015 11.835 1.00 0.10 O ATOM 433 CB MET A 109 22.223 12.384 9.945 1.00 0.10 C ATOM 434 CG MET A 109 22.637 12.902 8.567 1.00 0.10 C ATOM 435 SD MET A 109 23.990 11.888 7.917 1.00 0.12 S ATOM 436 CE MET A 109 22.978 10.576 7.186 1.00 0.08 C ATOM 0 H MET A 109 22.869 14.686 10.631 1.00 0.09 H new ATOM 0 HA MET A 109 20.376 13.521 9.889 1.00 0.10 H new ATOM 0 HB2 MET A 109 23.098 12.289 10.588 1.00 0.10 H new ATOM 0 HB3 MET A 109 21.784 11.390 9.855 1.00 0.10 H new ATOM 0 HG2 MET A 109 21.787 12.872 7.886 1.00 0.10 H new ATOM 0 HG3 MET A 109 22.951 13.943 8.638 1.00 0.10 H new ATOM 0 HE1 MET A 109 23.530 9.636 7.208 1.00 0.08 H new ATOM 0 HE2 MET A 109 22.055 10.468 7.756 1.00 0.08 H new ATOM 0 HE3 MET A 109 22.740 10.833 6.154 1.00 0.08 H new ATOM 446 N THR A 110 21.255 12.992 12.999 1.00 0.08 N ATOM 447 CA THR A 110 20.762 12.381 14.272 1.00 0.10 C ATOM 448 C THR A 110 19.566 13.180 14.838 1.00 0.15 C ATOM 449 O THR A 110 18.751 12.639 15.560 1.00 0.16 O ATOM 450 CB THR A 110 21.947 12.355 15.274 1.00 0.15 C ATOM 451 OG1 THR A 110 23.092 12.885 14.638 1.00 0.15 O ATOM 452 CG2 THR A 110 22.257 10.916 15.727 1.00 0.18 C ATOM 0 H THR A 110 22.074 13.592 13.095 1.00 0.08 H new ATOM 0 HA THR A 110 20.406 11.367 14.093 1.00 0.10 H new ATOM 0 HB THR A 110 21.676 12.947 16.148 1.00 0.15 H new ATOM 0 HG1 THR A 110 23.264 12.391 13.809 1.00 0.15 H new ATOM 0 HG21 THR A 110 23.091 10.927 16.428 1.00 0.18 H new ATOM 0 HG22 THR A 110 21.379 10.491 16.214 1.00 0.18 H new ATOM 0 HG23 THR A 110 22.520 10.310 14.860 1.00 0.18 H new ATOM 460 N ASN A 111 19.448 14.451 14.538 1.00 0.21 N ATOM 461 CA ASN A 111 18.300 15.246 15.087 1.00 0.29 C ATOM 462 C ASN A 111 17.034 14.981 14.257 1.00 0.30 C ATOM 463 O ASN A 111 15.935 14.971 14.775 1.00 0.35 O ATOM 464 CB ASN A 111 18.639 16.736 15.053 1.00 0.35 C ATOM 465 CG ASN A 111 19.723 17.034 16.089 1.00 0.46 C ATOM 466 OD1 ASN A 111 19.855 16.326 17.067 1.00 1.12 O ATOM 467 ND2 ASN A 111 20.511 18.058 15.914 1.00 0.78 N ATOM 0 H ASN A 111 20.091 14.971 13.941 1.00 0.21 H new ATOM 0 HA ASN A 111 18.119 14.943 16.118 1.00 0.29 H new ATOM 0 HB2 ASN A 111 18.983 17.019 14.058 1.00 0.35 H new ATOM 0 HB3 ASN A 111 17.748 17.328 15.262 1.00 0.35 H new ATOM 0 HD21 ASN A 111 21.238 18.265 16.598 1.00 0.78 H new ATOM 0 HD22 ASN A 111 20.400 18.652 15.093 1.00 0.78 H new ATOM 474 N LEU A 112 17.175 14.795 12.985 1.00 0.28 N ATOM 475 CA LEU A 112 15.975 14.560 12.107 1.00 0.32 C ATOM 476 C LEU A 112 15.206 13.303 12.527 1.00 0.36 C ATOM 477 O LEU A 112 14.169 12.982 11.981 1.00 0.43 O ATOM 478 CB LEU A 112 16.467 14.398 10.660 1.00 0.30 C ATOM 479 CG LEU A 112 16.695 15.786 10.019 1.00 0.29 C ATOM 480 CD1 LEU A 112 17.742 15.685 8.906 1.00 0.22 C ATOM 481 CD2 LEU A 112 15.385 16.315 9.423 1.00 0.45 C ATOM 0 H LEU A 112 18.071 14.793 12.497 1.00 0.28 H new ATOM 0 HA LEU A 112 15.297 15.408 12.200 1.00 0.32 H new ATOM 0 HB2 LEU A 112 17.394 13.825 10.645 1.00 0.30 H new ATOM 0 HB3 LEU A 112 15.735 13.836 10.079 1.00 0.30 H new ATOM 0 HG LEU A 112 17.046 16.469 10.792 1.00 0.29 H new ATOM 0 HD11 LEU A 112 17.896 16.668 8.461 1.00 0.22 H new ATOM 0 HD12 LEU A 112 18.682 15.325 9.323 1.00 0.22 H new ATOM 0 HD13 LEU A 112 17.394 14.991 8.141 1.00 0.22 H new ATOM 0 HD21 LEU A 112 15.558 17.293 8.974 1.00 0.45 H new ATOM 0 HD22 LEU A 112 15.027 15.624 8.660 1.00 0.45 H new ATOM 0 HD23 LEU A 112 14.637 16.404 10.211 1.00 0.45 H new ATOM 493 N GLY A 113 15.671 12.643 13.525 1.00 0.35 N ATOM 494 CA GLY A 113 14.915 11.453 14.020 1.00 0.41 C ATOM 495 C GLY A 113 15.127 10.244 13.117 1.00 0.25 C ATOM 496 O GLY A 113 14.331 9.326 13.115 1.00 0.23 O ATOM 0 H GLY A 113 16.532 12.860 14.026 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.235 11.212 15.034 1.00 0.41 H new ATOM 0 HA3 GLY A 113 13.852 11.690 14.069 1.00 0.41 H new ATOM 500 N GLU A 114 16.155 10.225 12.334 1.00 0.23 N ATOM 501 CA GLU A 114 16.371 9.072 11.422 1.00 0.16 C ATOM 502 C GLU A 114 16.911 7.905 12.256 1.00 0.17 C ATOM 503 O GLU A 114 17.709 8.095 13.153 1.00 0.30 O ATOM 504 CB GLU A 114 17.450 9.462 10.399 1.00 0.31 C ATOM 505 CG GLU A 114 16.865 10.443 9.377 1.00 0.32 C ATOM 506 CD GLU A 114 17.944 10.826 8.363 1.00 1.29 C ATOM 507 OE1 GLU A 114 19.107 10.594 8.649 1.00 1.69 O ATOM 508 OE2 GLU A 114 17.588 11.343 7.317 1.00 2.29 O ATOM 0 H GLU A 114 16.861 10.959 12.282 1.00 0.23 H new ATOM 0 HA GLU A 114 15.443 8.798 10.919 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.300 9.917 10.908 1.00 0.31 H new ATOM 0 HB3 GLU A 114 17.822 8.572 9.891 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.016 9.989 8.866 1.00 0.32 H new ATOM 0 HG3 GLU A 114 16.494 11.334 9.883 1.00 0.32 H new ATOM 515 N LYS A 115 16.465 6.687 11.978 1.00 0.05 N ATOM 516 CA LYS A 115 16.933 5.508 12.765 1.00 0.07 C ATOM 517 C LYS A 115 17.980 4.761 11.968 1.00 0.16 C ATOM 518 O LYS A 115 17.899 3.571 11.736 1.00 0.16 O ATOM 519 CB LYS A 115 15.778 4.584 13.117 1.00 0.13 C ATOM 520 CG LYS A 115 14.872 5.258 14.149 1.00 0.23 C ATOM 521 CD LYS A 115 13.582 4.446 14.308 1.00 0.62 C ATOM 522 CE LYS A 115 13.899 3.074 14.911 1.00 0.67 C ATOM 523 NZ LYS A 115 12.653 2.475 15.467 1.00 1.51 N ATOM 0 H LYS A 115 15.797 6.472 11.238 1.00 0.05 H new ATOM 0 HA LYS A 115 17.366 5.862 13.700 1.00 0.07 H new ATOM 0 HB2 LYS A 115 15.207 4.343 12.220 1.00 0.13 H new ATOM 0 HB3 LYS A 115 16.160 3.644 13.514 1.00 0.13 H new ATOM 0 HG2 LYS A 115 15.387 5.333 15.107 1.00 0.23 H new ATOM 0 HG3 LYS A 115 14.637 6.275 13.833 1.00 0.23 H new ATOM 0 HD2 LYS A 115 12.882 4.982 14.949 1.00 0.62 H new ATOM 0 HD3 LYS A 115 13.097 4.324 13.339 1.00 0.62 H new ATOM 0 HE2 LYS A 115 14.321 2.419 14.149 1.00 0.67 H new ATOM 0 HE3 LYS A 115 14.648 3.174 15.696 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 12.868 1.544 15.876 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 12.268 3.097 16.206 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 11.951 2.365 14.707 1.00 1.51 H new ATOM 537 N LEU A 116 18.987 5.470 11.603 1.00 0.29 N ATOM 538 CA LEU A 116 20.132 4.891 10.867 1.00 0.43 C ATOM 539 C LEU A 116 21.203 4.728 11.970 1.00 0.31 C ATOM 540 O LEU A 116 21.344 5.566 12.838 1.00 0.48 O ATOM 541 CB LEU A 116 20.455 5.851 9.683 1.00 0.69 C ATOM 542 CG LEU A 116 21.885 6.316 9.713 1.00 2.59 C ATOM 543 CD1 LEU A 116 22.776 5.119 9.338 1.00 3.39 C ATOM 544 CD2 LEU A 116 22.085 7.495 8.713 1.00 3.77 C ATOM 0 H LEU A 116 19.073 6.469 11.789 1.00 0.29 H new ATOM 0 HA LEU A 116 19.997 3.924 10.383 1.00 0.43 H new ATOM 0 HB2 LEU A 116 20.258 5.343 8.739 1.00 0.69 H new ATOM 0 HB3 LEU A 116 19.791 6.715 9.724 1.00 0.69 H new ATOM 0 HG LEU A 116 22.152 6.679 10.706 1.00 2.59 H new ATOM 0 HD11 LEU A 116 23.822 5.426 9.351 1.00 3.39 H new ATOM 0 HD12 LEU A 116 22.625 4.314 10.057 1.00 3.39 H new ATOM 0 HD13 LEU A 116 22.513 4.768 8.340 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.124 7.825 8.742 1.00 3.77 H new ATOM 0 HD22 LEU A 116 21.838 7.163 7.705 1.00 3.77 H new ATOM 0 HD23 LEU A 116 21.434 8.323 8.992 1.00 3.77 H new ATOM 556 N THR A 117 21.898 3.614 11.984 1.00 0.28 N ATOM 557 CA THR A 117 22.890 3.351 13.085 1.00 0.13 C ATOM 558 C THR A 117 24.228 4.074 12.881 1.00 0.22 C ATOM 559 O THR A 117 24.580 4.470 11.796 1.00 0.25 O ATOM 560 CB THR A 117 23.152 1.845 13.170 1.00 0.09 C ATOM 561 OG1 THR A 117 23.472 1.347 11.878 1.00 0.18 O ATOM 562 CG2 THR A 117 21.906 1.133 13.699 1.00 0.30 C ATOM 0 H THR A 117 21.824 2.876 11.284 1.00 0.28 H new ATOM 0 HA THR A 117 22.453 3.736 14.006 1.00 0.13 H new ATOM 0 HB THR A 117 23.985 1.661 13.848 1.00 0.09 H new ATOM 0 HG1 THR A 117 23.642 0.383 11.932 1.00 0.18 H new ATOM 0 HG21 THR A 117 22.097 0.061 13.758 1.00 0.30 H new ATOM 0 HG22 THR A 117 21.663 1.513 14.691 1.00 0.30 H new ATOM 0 HG23 THR A 117 21.069 1.316 13.025 1.00 0.30 H new ATOM 570 N ASP A 118 24.980 4.232 13.950 1.00 0.30 N ATOM 571 CA ASP A 118 26.302 4.928 13.868 1.00 0.39 C ATOM 572 C ASP A 118 27.214 4.196 12.864 1.00 0.35 C ATOM 573 O ASP A 118 27.934 4.823 12.113 1.00 0.38 O ATOM 574 CB ASP A 118 26.960 4.942 15.255 1.00 0.47 C ATOM 575 CG ASP A 118 26.214 5.919 16.168 1.00 0.45 C ATOM 576 OD1 ASP A 118 25.522 6.779 15.648 1.00 0.69 O ATOM 577 OD2 ASP A 118 26.348 5.790 17.374 1.00 1.60 O ATOM 0 H ASP A 118 24.728 3.904 14.882 1.00 0.30 H new ATOM 0 HA ASP A 118 26.151 5.953 13.530 1.00 0.39 H new ATOM 0 HB2 ASP A 118 26.944 3.941 15.686 1.00 0.47 H new ATOM 0 HB3 ASP A 118 28.006 5.235 15.169 1.00 0.47 H new ATOM 582 N GLU A 119 27.221 2.879 12.853 1.00 0.29 N ATOM 583 CA GLU A 119 28.134 2.162 11.896 1.00 0.26 C ATOM 584 C GLU A 119 27.670 2.460 10.476 1.00 0.24 C ATOM 585 O GLU A 119 28.441 2.892 9.642 1.00 0.32 O ATOM 586 CB GLU A 119 28.130 0.642 12.157 1.00 0.24 C ATOM 587 CG GLU A 119 29.109 0.301 13.289 1.00 0.29 C ATOM 588 CD GLU A 119 30.544 0.489 12.795 1.00 0.96 C ATOM 589 OE1 GLU A 119 30.742 0.476 11.591 1.00 1.48 O ATOM 590 OE2 GLU A 119 31.421 0.644 13.629 1.00 1.75 O ATOM 0 H GLU A 119 26.649 2.281 13.450 1.00 0.29 H new ATOM 0 HA GLU A 119 29.156 2.512 12.038 1.00 0.26 H new ATOM 0 HB2 GLU A 119 27.125 0.313 12.423 1.00 0.24 H new ATOM 0 HB3 GLU A 119 28.411 0.108 11.249 1.00 0.24 H new ATOM 0 HG2 GLU A 119 28.923 0.942 14.151 1.00 0.29 H new ATOM 0 HG3 GLU A 119 28.958 -0.727 13.618 1.00 0.29 H new ATOM 597 N GLU A 120 26.413 2.264 10.191 1.00 0.22 N ATOM 598 CA GLU A 120 25.918 2.576 8.825 1.00 0.23 C ATOM 599 C GLU A 120 26.357 4.007 8.484 1.00 0.25 C ATOM 600 O GLU A 120 26.840 4.270 7.403 1.00 0.32 O ATOM 601 CB GLU A 120 24.391 2.465 8.802 1.00 0.23 C ATOM 602 CG GLU A 120 23.977 0.999 8.642 1.00 0.24 C ATOM 603 CD GLU A 120 22.450 0.899 8.621 1.00 0.35 C ATOM 604 OE1 GLU A 120 21.807 1.881 8.953 1.00 0.62 O ATOM 605 OE2 GLU A 120 21.950 -0.158 8.271 1.00 0.68 O ATOM 0 H GLU A 120 25.713 1.904 10.840 1.00 0.22 H new ATOM 0 HA GLU A 120 26.324 1.878 8.093 1.00 0.23 H new ATOM 0 HB2 GLU A 120 23.974 2.871 9.724 1.00 0.23 H new ATOM 0 HB3 GLU A 120 23.987 3.058 7.981 1.00 0.23 H new ATOM 0 HG2 GLU A 120 24.391 0.592 7.720 1.00 0.24 H new ATOM 0 HG3 GLU A 120 24.380 0.405 9.462 1.00 0.24 H new ATOM 612 N VAL A 121 26.235 4.929 9.414 1.00 0.19 N ATOM 613 CA VAL A 121 26.693 6.320 9.127 1.00 0.19 C ATOM 614 C VAL A 121 28.181 6.269 8.803 1.00 0.20 C ATOM 615 O VAL A 121 28.639 6.865 7.848 1.00 0.23 O ATOM 616 CB VAL A 121 26.501 7.247 10.344 1.00 0.18 C ATOM 617 CG1 VAL A 121 27.176 8.597 10.062 1.00 0.44 C ATOM 618 CG2 VAL A 121 25.009 7.476 10.622 1.00 0.44 C ATOM 0 H VAL A 121 25.844 4.778 10.344 1.00 0.19 H new ATOM 0 HA VAL A 121 26.105 6.713 8.298 1.00 0.19 H new ATOM 0 HB VAL A 121 26.951 6.776 11.218 1.00 0.18 H new ATOM 0 HG11 VAL A 121 27.043 9.256 10.920 1.00 0.44 H new ATOM 0 HG12 VAL A 121 28.240 8.442 9.885 1.00 0.44 H new ATOM 0 HG13 VAL A 121 26.724 9.053 9.181 1.00 0.44 H new ATOM 0 HG21 VAL A 121 24.896 8.133 11.485 1.00 0.44 H new ATOM 0 HG22 VAL A 121 24.543 7.937 9.751 1.00 0.44 H new ATOM 0 HG23 VAL A 121 24.526 6.521 10.828 1.00 0.44 H new ATOM 628 N ASP A 122 28.942 5.566 9.586 1.00 0.18 N ATOM 629 CA ASP A 122 30.398 5.479 9.325 1.00 0.18 C ATOM 630 C ASP A 122 30.629 4.876 7.931 1.00 0.19 C ATOM 631 O ASP A 122 31.483 5.319 7.189 1.00 0.22 O ATOM 632 CB ASP A 122 31.059 4.592 10.387 1.00 0.21 C ATOM 633 CG ASP A 122 31.087 5.331 11.726 1.00 0.33 C ATOM 634 OD1 ASP A 122 30.957 6.544 11.714 1.00 1.29 O ATOM 635 OD2 ASP A 122 31.238 4.672 12.741 1.00 0.80 O ATOM 0 H ASP A 122 28.616 5.045 10.400 1.00 0.18 H new ATOM 0 HA ASP A 122 30.836 6.476 9.367 1.00 0.18 H new ATOM 0 HB2 ASP A 122 30.509 3.656 10.488 1.00 0.21 H new ATOM 0 HB3 ASP A 122 32.073 4.334 10.081 1.00 0.21 H new ATOM 640 N GLU A 123 29.847 3.892 7.555 1.00 0.18 N ATOM 641 CA GLU A 123 29.990 3.288 6.195 1.00 0.19 C ATOM 642 C GLU A 123 29.614 4.361 5.157 1.00 0.17 C ATOM 643 O GLU A 123 30.277 4.513 4.151 1.00 0.18 O ATOM 644 CB GLU A 123 29.046 2.074 6.067 1.00 0.20 C ATOM 645 CG GLU A 123 29.758 0.796 6.538 1.00 1.72 C ATOM 646 CD GLU A 123 28.803 -0.393 6.417 1.00 2.29 C ATOM 647 OE1 GLU A 123 27.632 -0.164 6.167 1.00 3.19 O ATOM 648 OE2 GLU A 123 29.261 -1.513 6.575 1.00 2.51 O ATOM 0 H GLU A 123 29.115 3.481 8.134 1.00 0.18 H new ATOM 0 HA GLU A 123 31.013 2.950 6.031 1.00 0.19 H new ATOM 0 HB2 GLU A 123 28.147 2.239 6.662 1.00 0.20 H new ATOM 0 HB3 GLU A 123 28.726 1.960 5.031 1.00 0.20 H new ATOM 0 HG2 GLU A 123 30.651 0.622 5.937 1.00 1.72 H new ATOM 0 HG3 GLU A 123 30.086 0.909 7.571 1.00 1.72 H new ATOM 655 N MET A 124 28.578 5.124 5.398 1.00 0.14 N ATOM 656 CA MET A 124 28.204 6.194 4.423 1.00 0.12 C ATOM 657 C MET A 124 29.296 7.257 4.411 1.00 0.09 C ATOM 658 O MET A 124 29.540 7.906 3.413 1.00 0.09 O ATOM 659 CB MET A 124 26.867 6.817 4.814 1.00 0.11 C ATOM 660 CG MET A 124 25.764 5.754 4.767 1.00 0.17 C ATOM 661 SD MET A 124 24.273 6.397 5.567 1.00 1.63 S ATOM 662 CE MET A 124 23.238 4.932 5.333 1.00 1.81 C ATOM 0 H MET A 124 27.979 5.054 6.221 1.00 0.14 H new ATOM 0 HA MET A 124 28.104 5.763 3.427 1.00 0.12 H new ATOM 0 HB2 MET A 124 26.933 7.242 5.816 1.00 0.11 H new ATOM 0 HB3 MET A 124 26.625 7.635 4.136 1.00 0.11 H new ATOM 0 HG2 MET A 124 25.548 5.484 3.733 1.00 0.17 H new ATOM 0 HG3 MET A 124 26.097 4.846 5.270 1.00 0.17 H new ATOM 0 HE1 MET A 124 22.252 5.111 5.761 1.00 1.81 H new ATOM 0 HE2 MET A 124 23.139 4.723 4.268 1.00 1.81 H new ATOM 0 HE3 MET A 124 23.699 4.078 5.829 1.00 1.81 H new ATOM 672 N ILE A 125 29.961 7.431 5.516 1.00 0.09 N ATOM 673 CA ILE A 125 31.045 8.443 5.570 1.00 0.07 C ATOM 674 C ILE A 125 32.298 7.937 4.841 1.00 0.08 C ATOM 675 O ILE A 125 32.949 8.678 4.132 1.00 0.08 O ATOM 676 CB ILE A 125 31.373 8.761 7.038 1.00 0.07 C ATOM 677 CG1 ILE A 125 30.258 9.641 7.618 1.00 0.06 C ATOM 678 CG2 ILE A 125 32.720 9.499 7.138 1.00 0.09 C ATOM 679 CD1 ILE A 125 30.425 9.756 9.133 1.00 0.07 C ATOM 0 H ILE A 125 29.800 6.917 6.382 1.00 0.09 H new ATOM 0 HA ILE A 125 30.708 9.351 5.070 1.00 0.07 H new ATOM 0 HB ILE A 125 31.444 7.830 7.601 1.00 0.07 H new ATOM 0 HG12 ILE A 125 30.290 10.631 7.163 1.00 0.06 H new ATOM 0 HG13 ILE A 125 29.284 9.213 7.382 1.00 0.06 H new ATOM 0 HG21 ILE A 125 32.939 9.717 8.183 1.00 0.09 H new ATOM 0 HG22 ILE A 125 33.510 8.872 6.725 1.00 0.09 H new ATOM 0 HG23 ILE A 125 32.667 10.431 6.576 1.00 0.09 H new ATOM 0 HD11 ILE A 125 29.631 10.382 9.540 1.00 0.07 H new ATOM 0 HD12 ILE A 125 30.371 8.764 9.581 1.00 0.07 H new ATOM 0 HD13 ILE A 125 31.392 10.204 9.359 1.00 0.07 H new ATOM 691 N ARG A 126 32.657 6.696 5.020 1.00 0.13 N ATOM 692 CA ARG A 126 33.886 6.183 4.342 1.00 0.15 C ATOM 693 C ARG A 126 33.682 6.214 2.828 1.00 0.10 C ATOM 694 O ARG A 126 34.610 6.477 2.089 1.00 0.09 O ATOM 695 CB ARG A 126 34.187 4.748 4.807 1.00 0.22 C ATOM 696 CG ARG A 126 34.934 4.775 6.147 1.00 0.47 C ATOM 697 CD ARG A 126 35.229 3.342 6.592 1.00 0.81 C ATOM 698 NE ARG A 126 35.903 3.360 7.920 1.00 1.67 N ATOM 699 CZ ARG A 126 35.976 2.264 8.624 1.00 2.87 C ATOM 700 NH1 ARG A 126 35.457 1.160 8.163 1.00 4.42 N ATOM 701 NH2 ARG A 126 36.568 2.273 9.788 1.00 3.16 N ATOM 0 H ARG A 126 32.160 6.019 5.599 1.00 0.13 H new ATOM 0 HA ARG A 126 34.733 6.817 4.604 1.00 0.15 H new ATOM 0 HB2 ARG A 126 33.257 4.188 4.911 1.00 0.22 H new ATOM 0 HB3 ARG A 126 34.787 4.233 4.057 1.00 0.22 H new ATOM 0 HG2 ARG A 126 35.864 5.335 6.047 1.00 0.47 H new ATOM 0 HG3 ARG A 126 34.334 5.285 6.900 1.00 0.47 H new ATOM 0 HD2 ARG A 126 34.303 2.771 6.651 1.00 0.81 H new ATOM 0 HD3 ARG A 126 35.863 2.846 5.858 1.00 0.81 H new ATOM 0 HE ARG A 126 36.306 4.226 8.278 1.00 1.67 H new ATOM 0 HH11 ARG A 126 34.995 1.154 7.254 1.00 4.42 H new ATOM 0 HH12 ARG A 126 35.513 0.302 8.712 1.00 4.42 H new ATOM 0 HH21 ARG A 126 36.974 3.137 10.147 1.00 3.16 H new ATOM 0 HH22 ARG A 126 36.625 1.416 10.338 1.00 3.16 H new ATOM 715 N GLU A 127 32.496 5.947 2.332 1.00 0.11 N ATOM 716 CA GLU A 127 32.293 5.968 0.857 1.00 0.09 C ATOM 717 C GLU A 127 32.188 7.441 0.399 1.00 0.09 C ATOM 718 O GLU A 127 32.487 7.763 -0.734 1.00 0.12 O ATOM 719 CB GLU A 127 31.005 5.197 0.487 1.00 0.16 C ATOM 720 CG GLU A 127 31.308 3.699 0.393 1.00 0.26 C ATOM 721 CD GLU A 127 32.146 3.424 -0.857 1.00 0.81 C ATOM 722 OE1 GLU A 127 32.152 4.266 -1.740 1.00 1.95 O ATOM 723 OE2 GLU A 127 32.770 2.377 -0.909 1.00 0.98 O ATOM 0 H GLU A 127 31.669 5.718 2.884 1.00 0.11 H new ATOM 0 HA GLU A 127 33.133 5.485 0.357 1.00 0.09 H new ATOM 0 HB2 GLU A 127 30.235 5.375 1.237 1.00 0.16 H new ATOM 0 HB3 GLU A 127 30.614 5.559 -0.464 1.00 0.16 H new ATOM 0 HG2 GLU A 127 31.844 3.369 1.283 1.00 0.26 H new ATOM 0 HG3 GLU A 127 30.378 3.131 0.352 1.00 0.26 H new ATOM 730 N ALA A 128 31.832 8.343 1.283 1.00 0.08 N ATOM 731 CA ALA A 128 31.779 9.780 0.940 1.00 0.11 C ATOM 732 C ALA A 128 33.174 10.354 1.223 1.00 0.11 C ATOM 733 O ALA A 128 33.860 9.851 2.090 1.00 0.09 O ATOM 734 CB ALA A 128 30.763 10.462 1.897 1.00 0.11 C ATOM 0 H ALA A 128 31.572 8.128 2.246 1.00 0.08 H new ATOM 0 HA ALA A 128 31.487 9.940 -0.098 1.00 0.11 H new ATOM 0 HB1 ALA A 128 30.703 11.526 1.666 1.00 0.11 H new ATOM 0 HB2 ALA A 128 29.781 10.007 1.769 1.00 0.11 H new ATOM 0 HB3 ALA A 128 31.091 10.332 2.928 1.00 0.11 H new ATOM 740 N ASP A 129 33.625 11.374 0.556 1.00 0.15 N ATOM 741 CA ASP A 129 34.978 11.915 0.859 1.00 0.20 C ATOM 742 C ASP A 129 34.795 12.907 1.985 1.00 0.20 C ATOM 743 O ASP A 129 34.113 13.906 1.865 1.00 0.24 O ATOM 744 CB ASP A 129 35.564 12.596 -0.377 1.00 0.28 C ATOM 745 CG ASP A 129 34.466 13.381 -1.097 1.00 1.08 C ATOM 746 OD1 ASP A 129 33.397 13.526 -0.528 1.00 1.71 O ATOM 747 OD2 ASP A 129 34.715 13.826 -2.206 1.00 1.93 O ATOM 0 H ASP A 129 33.118 11.858 -0.185 1.00 0.15 H new ATOM 0 HA ASP A 129 35.671 11.124 1.146 1.00 0.20 H new ATOM 0 HB2 ASP A 129 36.374 13.266 -0.087 1.00 0.28 H new ATOM 0 HB3 ASP A 129 35.992 11.851 -1.047 1.00 0.28 H new ATOM 752 N ILE A 130 35.362 12.566 3.110 1.00 0.18 N ATOM 753 CA ILE A 130 35.190 13.406 4.316 1.00 0.19 C ATOM 754 C ILE A 130 36.490 13.617 5.132 1.00 0.30 C ATOM 755 O ILE A 130 37.103 14.662 5.047 1.00 0.45 O ATOM 756 CB ILE A 130 34.053 12.777 5.151 1.00 0.09 C ATOM 757 CG1 ILE A 130 32.827 12.636 4.223 1.00 0.10 C ATOM 758 CG2 ILE A 130 33.759 13.689 6.342 1.00 0.06 C ATOM 759 CD1 ILE A 130 31.548 12.272 4.996 1.00 0.13 C ATOM 0 H ILE A 130 35.939 11.735 3.240 1.00 0.18 H new ATOM 0 HA ILE A 130 34.925 14.419 4.011 1.00 0.19 H new ATOM 0 HB ILE A 130 34.322 11.795 5.541 1.00 0.09 H new ATOM 0 HG12 ILE A 130 32.671 13.572 3.687 1.00 0.10 H new ATOM 0 HG13 ILE A 130 33.027 11.869 3.475 1.00 0.10 H new ATOM 0 HG21 ILE A 130 32.957 13.258 6.941 1.00 0.06 H new ATOM 0 HG22 ILE A 130 34.656 13.789 6.953 1.00 0.06 H new ATOM 0 HG23 ILE A 130 33.454 14.671 5.981 1.00 0.06 H new ATOM 0 HD11 ILE A 130 30.714 12.184 4.299 1.00 0.13 H new ATOM 0 HD12 ILE A 130 31.692 11.322 5.511 1.00 0.13 H new ATOM 0 HD13 ILE A 130 31.330 13.051 5.726 1.00 0.13 H new ATOM 771 N ASP A 131 36.926 12.660 5.912 1.00 0.31 N ATOM 772 CA ASP A 131 38.178 12.879 6.686 1.00 0.41 C ATOM 773 C ASP A 131 39.300 12.644 5.693 1.00 0.65 C ATOM 774 O ASP A 131 39.526 11.565 5.182 1.00 0.73 O ATOM 775 CB ASP A 131 38.366 11.936 7.878 1.00 0.32 C ATOM 776 CG ASP A 131 39.267 12.600 8.925 1.00 0.39 C ATOM 777 OD1 ASP A 131 38.741 13.311 9.765 1.00 1.08 O ATOM 778 OD2 ASP A 131 40.467 12.384 8.868 1.00 1.15 O ATOM 0 H ASP A 131 36.477 11.754 6.043 1.00 0.31 H new ATOM 0 HA ASP A 131 38.155 13.879 7.118 1.00 0.41 H new ATOM 0 HB2 ASP A 131 37.399 11.693 8.318 1.00 0.32 H new ATOM 0 HB3 ASP A 131 38.809 10.998 7.545 1.00 0.32 H new ATOM 783 N GLY A 132 39.935 13.686 5.414 1.00 0.76 N ATOM 784 CA GLY A 132 41.040 13.734 4.430 1.00 1.00 C ATOM 785 C GLY A 132 40.914 15.053 3.668 1.00 0.97 C ATOM 786 O GLY A 132 41.753 15.416 2.867 1.00 1.15 O ATOM 0 H GLY A 132 39.737 14.588 5.847 1.00 0.76 H new ATOM 0 HA2 GLY A 132 42.005 13.672 4.933 1.00 1.00 H new ATOM 0 HA3 GLY A 132 40.982 12.888 3.745 1.00 1.00 H new ATOM 790 N ASP A 133 39.827 15.761 3.906 1.00 0.75 N ATOM 791 CA ASP A 133 39.542 17.058 3.217 1.00 0.73 C ATOM 792 C ASP A 133 38.911 18.090 4.188 1.00 0.44 C ATOM 793 O ASP A 133 39.185 19.270 4.090 1.00 0.36 O ATOM 794 CB ASP A 133 38.542 16.787 2.090 1.00 0.86 C ATOM 795 CG ASP A 133 39.230 15.988 0.981 1.00 1.64 C ATOM 796 OD1 ASP A 133 40.447 16.036 0.911 1.00 2.49 O ATOM 797 OD2 ASP A 133 38.529 15.342 0.221 1.00 2.01 O ATOM 0 H ASP A 133 39.107 15.479 4.571 1.00 0.75 H new ATOM 0 HA ASP A 133 40.479 17.466 2.839 1.00 0.73 H new ATOM 0 HB2 ASP A 133 37.685 16.233 2.474 1.00 0.86 H new ATOM 0 HB3 ASP A 133 38.161 17.728 1.693 1.00 0.86 H new ATOM 802 N GLY A 134 38.135 17.660 5.166 1.00 0.31 N ATOM 803 CA GLY A 134 37.574 18.627 6.183 1.00 0.06 C ATOM 804 C GLY A 134 36.074 18.925 5.973 1.00 0.07 C ATOM 805 O GLY A 134 35.286 18.661 6.860 1.00 0.14 O ATOM 0 H GLY A 134 37.866 16.686 5.305 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.721 18.219 7.183 1.00 0.06 H new ATOM 0 HA3 GLY A 134 38.134 19.561 6.135 1.00 0.06 H new ATOM 809 N GLN A 135 35.661 19.509 4.866 1.00 0.08 N ATOM 810 CA GLN A 135 34.204 19.857 4.699 1.00 0.14 C ATOM 811 C GLN A 135 33.511 18.980 3.636 1.00 0.15 C ATOM 812 O GLN A 135 34.095 18.634 2.628 1.00 0.19 O ATOM 813 CB GLN A 135 34.116 21.327 4.295 1.00 0.20 C ATOM 814 CG GLN A 135 34.965 21.590 3.048 1.00 0.36 C ATOM 815 CD GLN A 135 36.450 21.614 3.419 1.00 0.49 C ATOM 816 OE1 GLN A 135 36.831 22.236 4.502 1.00 0.61 O flip ATOM 817 NE2 GLN A 135 37.273 21.062 2.716 1.00 1.71 N flip ATOM 0 H GLN A 135 36.261 19.758 4.079 1.00 0.08 H new ATOM 0 HA GLN A 135 33.689 19.674 5.642 1.00 0.14 H new ATOM 0 HB2 GLN A 135 33.078 21.595 4.099 1.00 0.20 H new ATOM 0 HB3 GLN A 135 34.459 21.957 5.116 1.00 0.20 H new ATOM 0 HG2 GLN A 135 34.781 20.816 2.303 1.00 0.36 H new ATOM 0 HG3 GLN A 135 34.679 22.541 2.598 1.00 0.36 H new ATOM 0 HE21 GLN A 135 36.977 20.576 1.870 1.00 1.71 H new ATOM 0 HE22 GLN A 135 38.260 21.085 2.972 1.00 1.71 H new ATOM 826 N VAL A 136 32.271 18.609 3.870 1.00 0.20 N ATOM 827 CA VAL A 136 31.525 17.744 2.885 1.00 0.21 C ATOM 828 C VAL A 136 30.313 18.493 2.337 1.00 0.30 C ATOM 829 O VAL A 136 29.648 19.221 3.047 1.00 0.35 O ATOM 830 CB VAL A 136 31.025 16.460 3.573 1.00 0.14 C ATOM 831 CG1 VAL A 136 30.796 15.346 2.539 1.00 0.12 C ATOM 832 CG2 VAL A 136 32.051 15.987 4.598 1.00 0.09 C ATOM 0 H VAL A 136 31.740 18.867 4.702 1.00 0.20 H new ATOM 0 HA VAL A 136 32.208 17.492 2.074 1.00 0.21 H new ATOM 0 HB VAL A 136 30.081 16.684 4.071 1.00 0.14 H new ATOM 0 HG11 VAL A 136 30.443 14.447 3.045 1.00 0.12 H new ATOM 0 HG12 VAL A 136 30.050 15.671 1.813 1.00 0.12 H new ATOM 0 HG13 VAL A 136 31.732 15.129 2.025 1.00 0.12 H new ATOM 0 HG21 VAL A 136 31.691 15.079 5.081 1.00 0.09 H new ATOM 0 HG22 VAL A 136 32.997 15.781 4.097 1.00 0.09 H new ATOM 0 HG23 VAL A 136 32.199 16.763 5.349 1.00 0.09 H new ATOM 842 N ASN A 137 29.978 18.271 1.097 1.00 0.35 N ATOM 843 CA ASN A 137 28.780 18.905 0.540 1.00 0.46 C ATOM 844 C ASN A 137 27.576 18.054 0.943 1.00 0.46 C ATOM 845 O ASN A 137 27.412 16.935 0.497 1.00 0.77 O ATOM 846 CB ASN A 137 28.895 18.971 -0.971 1.00 0.55 C ATOM 847 CG ASN A 137 29.528 17.684 -1.500 1.00 1.43 C ATOM 848 OD1 ASN A 137 29.708 16.734 -0.763 1.00 1.43 O ATOM 849 ND2 ASN A 137 29.877 17.611 -2.755 1.00 2.45 N ATOM 0 H ASN A 137 30.494 17.672 0.452 1.00 0.35 H new ATOM 0 HA ASN A 137 28.667 19.921 0.918 1.00 0.46 H new ATOM 0 HB2 ASN A 137 27.909 19.111 -1.414 1.00 0.55 H new ATOM 0 HB3 ASN A 137 29.499 19.830 -1.261 1.00 0.55 H new ATOM 0 HD21 ASN A 137 30.301 16.757 -3.118 1.00 2.45 H new ATOM 0 HD22 ASN A 137 29.726 18.408 -3.374 1.00 2.45 H new ATOM 856 N TYR A 138 26.791 18.544 1.837 1.00 0.42 N ATOM 857 CA TYR A 138 25.643 17.758 2.364 1.00 0.38 C ATOM 858 C TYR A 138 24.658 17.353 1.265 1.00 0.37 C ATOM 859 O TYR A 138 23.871 16.450 1.451 1.00 0.31 O ATOM 860 CB TYR A 138 24.914 18.588 3.433 1.00 0.43 C ATOM 861 CG TYR A 138 24.453 19.900 2.841 1.00 0.33 C ATOM 862 CD1 TYR A 138 23.271 19.954 2.100 1.00 0.99 C ATOM 863 CD2 TYR A 138 25.208 21.061 3.028 1.00 1.03 C ATOM 864 CE1 TYR A 138 22.843 21.158 1.541 1.00 1.16 C ATOM 865 CE2 TYR A 138 24.784 22.268 2.471 1.00 0.86 C ATOM 866 CZ TYR A 138 23.601 22.319 1.722 1.00 0.40 C ATOM 867 OH TYR A 138 23.182 23.512 1.170 1.00 0.53 O ATOM 0 H TYR A 138 26.890 19.476 2.240 1.00 0.42 H new ATOM 0 HA TYR A 138 26.039 16.839 2.795 1.00 0.38 H new ATOM 0 HB2 TYR A 138 24.059 18.032 3.817 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.578 18.774 4.277 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.685 19.058 1.959 1.00 0.99 H new ATOM 0 HD2 TYR A 138 26.121 21.024 3.604 1.00 1.03 H new ATOM 0 HE1 TYR A 138 21.927 21.194 0.969 1.00 1.16 H new ATOM 0 HE2 TYR A 138 25.369 23.164 2.617 1.00 0.86 H new ATOM 0 HH TYR A 138 23.675 24.253 1.580 1.00 0.53 H new ATOM 877 N GLU A 139 24.655 18.006 0.140 1.00 0.47 N ATOM 878 CA GLU A 139 23.666 17.634 -0.905 1.00 0.48 C ATOM 879 C GLU A 139 23.792 16.148 -1.287 1.00 0.39 C ATOM 880 O GLU A 139 22.796 15.475 -1.462 1.00 0.35 O ATOM 881 CB GLU A 139 23.870 18.523 -2.141 1.00 0.52 C ATOM 882 CG GLU A 139 22.579 18.570 -2.954 1.00 1.36 C ATOM 883 CD GLU A 139 22.791 19.411 -4.215 1.00 1.39 C ATOM 884 OE1 GLU A 139 23.823 20.055 -4.309 1.00 2.90 O ATOM 885 OE2 GLU A 139 21.917 19.398 -5.067 1.00 0.77 O ATOM 0 H GLU A 139 25.285 18.771 -0.100 1.00 0.47 H new ATOM 0 HA GLU A 139 22.663 17.789 -0.507 1.00 0.48 H new ATOM 0 HB2 GLU A 139 24.156 19.529 -1.835 1.00 0.52 H new ATOM 0 HB3 GLU A 139 24.683 18.132 -2.753 1.00 0.52 H new ATOM 0 HG2 GLU A 139 22.273 17.560 -3.227 1.00 1.36 H new ATOM 0 HG3 GLU A 139 21.775 18.995 -2.353 1.00 1.36 H new ATOM 892 N GLU A 140 24.984 15.615 -1.430 1.00 0.40 N ATOM 893 CA GLU A 140 25.122 14.173 -1.809 1.00 0.34 C ATOM 894 C GLU A 140 24.575 13.280 -0.688 1.00 0.33 C ATOM 895 O GLU A 140 23.974 12.255 -0.944 1.00 0.31 O ATOM 896 CB GLU A 140 26.597 13.843 -2.049 1.00 0.37 C ATOM 897 CG GLU A 140 27.075 14.528 -3.331 1.00 1.00 C ATOM 898 CD GLU A 140 26.433 13.849 -4.541 1.00 1.49 C ATOM 899 OE1 GLU A 140 25.996 12.719 -4.398 1.00 1.46 O ATOM 900 OE2 GLU A 140 26.389 14.470 -5.591 1.00 2.77 O ATOM 0 H GLU A 140 25.864 16.115 -1.301 1.00 0.40 H new ATOM 0 HA GLU A 140 24.554 13.991 -2.721 1.00 0.34 H new ATOM 0 HB2 GLU A 140 27.197 14.176 -1.202 1.00 0.37 H new ATOM 0 HB3 GLU A 140 26.730 12.764 -2.130 1.00 0.37 H new ATOM 0 HG2 GLU A 140 26.811 15.585 -3.311 1.00 1.00 H new ATOM 0 HG3 GLU A 140 28.161 14.472 -3.403 1.00 1.00 H new ATOM 907 N PHE A 141 24.771 13.655 0.551 1.00 0.36 N ATOM 908 CA PHE A 141 24.250 12.809 1.670 1.00 0.36 C ATOM 909 C PHE A 141 22.713 12.895 1.683 1.00 0.36 C ATOM 910 O PHE A 141 22.038 11.935 1.990 1.00 0.38 O ATOM 911 CB PHE A 141 24.857 13.277 3.022 1.00 0.37 C ATOM 912 CG PHE A 141 25.882 12.270 3.541 1.00 0.28 C ATOM 913 CD1 PHE A 141 25.454 11.138 4.252 1.00 0.35 C ATOM 914 CD2 PHE A 141 27.257 12.477 3.331 1.00 0.13 C ATOM 915 CE1 PHE A 141 26.396 10.222 4.752 1.00 0.27 C ATOM 916 CE2 PHE A 141 28.190 11.551 3.831 1.00 0.04 C ATOM 917 CZ PHE A 141 27.757 10.436 4.538 1.00 0.12 C ATOM 0 H PHE A 141 25.264 14.501 0.835 1.00 0.36 H new ATOM 0 HA PHE A 141 24.543 11.769 1.523 1.00 0.36 H new ATOM 0 HB2 PHE A 141 25.331 14.250 2.894 1.00 0.37 H new ATOM 0 HB3 PHE A 141 24.062 13.404 3.757 1.00 0.37 H new ATOM 0 HD1 PHE A 141 24.400 10.970 4.415 1.00 0.35 H new ATOM 0 HD2 PHE A 141 27.596 13.346 2.787 1.00 0.13 H new ATOM 0 HE1 PHE A 141 26.066 9.353 5.302 1.00 0.27 H new ATOM 0 HE2 PHE A 141 29.246 11.707 3.665 1.00 0.04 H new ATOM 0 HZ PHE A 141 28.479 9.731 4.924 1.00 0.12 H new ATOM 927 N VAL A 142 22.155 14.027 1.336 1.00 0.35 N ATOM 928 CA VAL A 142 20.665 14.148 1.319 1.00 0.35 C ATOM 929 C VAL A 142 20.091 13.259 0.211 1.00 0.34 C ATOM 930 O VAL A 142 19.092 12.589 0.376 1.00 0.35 O ATOM 931 CB VAL A 142 20.263 15.599 1.011 1.00 0.36 C ATOM 932 CG1 VAL A 142 18.744 15.689 0.763 1.00 0.40 C ATOM 933 CG2 VAL A 142 20.640 16.486 2.194 1.00 0.31 C ATOM 0 H VAL A 142 22.663 14.869 1.065 1.00 0.35 H new ATOM 0 HA VAL A 142 20.280 13.846 2.293 1.00 0.35 H new ATOM 0 HB VAL A 142 20.787 15.934 0.116 1.00 0.36 H new ATOM 0 HG11 VAL A 142 18.471 16.722 0.546 1.00 0.40 H new ATOM 0 HG12 VAL A 142 18.475 15.057 -0.084 1.00 0.40 H new ATOM 0 HG13 VAL A 142 18.210 15.352 1.651 1.00 0.40 H new ATOM 0 HG21 VAL A 142 20.357 17.517 1.981 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.117 16.143 3.087 1.00 0.31 H new ATOM 0 HG23 VAL A 142 21.716 16.432 2.361 1.00 0.31 H new ATOM 943 N GLN A 143 20.729 13.287 -0.930 1.00 0.31 N ATOM 944 CA GLN A 143 20.262 12.493 -2.101 1.00 0.27 C ATOM 945 C GLN A 143 20.334 10.988 -1.816 1.00 0.30 C ATOM 946 O GLN A 143 19.468 10.237 -2.216 1.00 0.31 O ATOM 947 CB GLN A 143 21.161 12.811 -3.299 1.00 0.25 C ATOM 948 CG GLN A 143 20.886 14.239 -3.777 1.00 0.22 C ATOM 949 CD GLN A 143 21.830 14.589 -4.930 1.00 0.40 C ATOM 950 OE1 GLN A 143 21.680 14.089 -6.027 1.00 0.82 O ATOM 951 NE2 GLN A 143 22.803 15.435 -4.727 1.00 1.57 N ATOM 0 H GLN A 143 21.570 13.838 -1.101 1.00 0.31 H new ATOM 0 HA GLN A 143 19.225 12.757 -2.308 1.00 0.27 H new ATOM 0 HB2 GLN A 143 22.209 12.705 -3.019 1.00 0.25 H new ATOM 0 HB3 GLN A 143 20.973 12.103 -4.106 1.00 0.25 H new ATOM 0 HG2 GLN A 143 19.850 14.330 -4.102 1.00 0.22 H new ATOM 0 HG3 GLN A 143 21.025 14.941 -2.955 1.00 0.22 H new ATOM 0 HE21 GLN A 143 22.930 15.855 -3.806 1.00 1.57 H new ATOM 0 HE22 GLN A 143 23.437 15.676 -5.489 1.00 1.57 H new ATOM 960 N MET A 144 21.370 10.528 -1.156 1.00 0.32 N ATOM 961 CA MET A 144 21.491 9.068 -0.891 1.00 0.34 C ATOM 962 C MET A 144 20.420 8.650 0.133 1.00 0.34 C ATOM 963 O MET A 144 19.868 7.570 0.053 1.00 0.38 O ATOM 964 CB MET A 144 22.942 8.755 -0.421 1.00 0.33 C ATOM 965 CG MET A 144 22.973 7.987 0.909 1.00 0.35 C ATOM 966 SD MET A 144 24.669 7.443 1.253 1.00 0.27 S ATOM 967 CE MET A 144 25.371 9.060 1.663 1.00 0.79 C ATOM 0 H MET A 144 22.132 11.101 -0.793 1.00 0.32 H new ATOM 0 HA MET A 144 21.313 8.486 -1.795 1.00 0.34 H new ATOM 0 HB2 MET A 144 23.451 8.170 -1.187 1.00 0.33 H new ATOM 0 HB3 MET A 144 23.495 9.688 -0.312 1.00 0.33 H new ATOM 0 HG2 MET A 144 22.613 8.623 1.717 1.00 0.35 H new ATOM 0 HG3 MET A 144 22.306 7.126 0.860 1.00 0.35 H new ATOM 0 HE1 MET A 144 26.278 8.924 2.253 1.00 0.79 H new ATOM 0 HE2 MET A 144 25.612 9.595 0.745 1.00 0.79 H new ATOM 0 HE3 MET A 144 24.647 9.636 2.239 1.00 0.79 H new ATOM 977 N MET A 145 20.126 9.484 1.090 1.00 0.31 N ATOM 978 CA MET A 145 19.099 9.107 2.104 1.00 0.31 C ATOM 979 C MET A 145 17.710 9.118 1.466 1.00 0.35 C ATOM 980 O MET A 145 16.839 8.368 1.860 1.00 0.36 O ATOM 981 CB MET A 145 19.138 10.087 3.296 1.00 0.29 C ATOM 982 CG MET A 145 20.466 9.947 4.076 1.00 0.26 C ATOM 983 SD MET A 145 20.148 10.105 5.853 1.00 0.24 S ATOM 984 CE MET A 145 20.080 11.914 5.904 1.00 0.19 C ATOM 0 H MET A 145 20.548 10.404 1.215 1.00 0.31 H new ATOM 0 HA MET A 145 19.318 8.103 2.469 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.028 11.110 2.936 1.00 0.29 H new ATOM 0 HB3 MET A 145 18.297 9.891 3.962 1.00 0.29 H new ATOM 0 HG2 MET A 145 20.924 8.981 3.863 1.00 0.26 H new ATOM 0 HG3 MET A 145 21.171 10.713 3.753 1.00 0.26 H new ATOM 0 HE1 MET A 145 19.854 12.241 6.919 1.00 0.19 H new ATOM 0 HE2 MET A 145 21.042 12.323 5.597 1.00 0.19 H new ATOM 0 HE3 MET A 145 19.302 12.268 5.227 1.00 0.19 H new ATOM 994 N THR A 146 17.479 9.959 0.489 1.00 0.40 N ATOM 995 CA THR A 146 16.136 9.994 -0.140 1.00 0.46 C ATOM 996 C THR A 146 15.943 8.734 -0.994 1.00 0.56 C ATOM 997 O THR A 146 14.914 8.089 -0.965 1.00 0.82 O ATOM 998 CB THR A 146 16.048 11.270 -1.002 1.00 0.40 C ATOM 999 OG1 THR A 146 17.319 11.899 -1.023 1.00 0.52 O ATOM 1000 CG2 THR A 146 15.025 12.247 -0.423 1.00 0.42 C ATOM 0 H THR A 146 18.160 10.615 0.107 1.00 0.40 H new ATOM 0 HA THR A 146 15.349 10.013 0.614 1.00 0.46 H new ATOM 0 HB THR A 146 15.738 10.991 -2.009 1.00 0.40 H new ATOM 0 HG1 THR A 146 17.502 12.297 -0.146 1.00 0.52 H new ATOM 0 HG21 THR A 146 14.980 13.139 -1.047 1.00 0.42 H new ATOM 0 HG22 THR A 146 14.044 11.773 -0.396 1.00 0.42 H new ATOM 0 HG23 THR A 146 15.321 12.526 0.588 1.00 0.42 H new ATOM 1008 N ALA A 147 16.939 8.402 -1.751 1.00 0.46 N ATOM 1009 CA ALA A 147 16.880 7.204 -2.633 1.00 0.53 C ATOM 1010 C ALA A 147 16.655 5.950 -1.809 1.00 0.74 C ATOM 1011 O ALA A 147 15.983 5.021 -2.211 1.00 1.28 O ATOM 1012 CB ALA A 147 18.216 7.069 -3.366 1.00 1.25 C ATOM 0 H ALA A 147 17.816 8.920 -1.800 1.00 0.46 H new ATOM 0 HA ALA A 147 16.058 7.322 -3.339 1.00 0.53 H new ATOM 0 HB1 ALA A 147 18.187 6.195 -4.016 1.00 1.25 H new ATOM 0 HB2 ALA A 147 18.394 7.962 -3.966 1.00 1.25 H new ATOM 0 HB3 ALA A 147 19.020 6.954 -2.639 1.00 1.25 H new ATOM 1018 N LYS A 148 17.230 5.937 -0.652 1.00 0.73 N ATOM 1019 CA LYS A 148 17.098 4.766 0.264 1.00 1.42 C ATOM 1020 C LYS A 148 17.035 5.259 1.710 1.00 1.99 C ATOM 1021 CB LYS A 148 18.308 3.844 0.095 1.00 1.41 C ATOM 1022 CG LYS A 148 18.254 3.173 -1.279 1.00 1.57 C ATOM 1023 CD LYS A 148 19.464 2.252 -1.443 1.00 0.54 C ATOM 1024 CE LYS A 148 19.399 1.569 -2.810 1.00 1.53 C ATOM 1025 NZ LYS A 148 18.195 0.694 -2.868 1.00 2.26 N ATOM 0 H LYS A 148 17.800 6.700 -0.287 1.00 0.73 H new ATOM 0 HA LYS A 148 16.187 4.218 0.023 1.00 1.42 H new ATOM 0 HB2 LYS A 148 19.230 4.416 0.196 1.00 1.41 H new ATOM 0 HB3 LYS A 148 18.314 3.088 0.880 1.00 1.41 H new ATOM 0 HG2 LYS A 148 17.332 2.601 -1.381 1.00 1.57 H new ATOM 0 HG3 LYS A 148 18.249 3.928 -2.065 1.00 1.57 H new ATOM 0 HD2 LYS A 148 20.387 2.826 -1.354 1.00 0.54 H new ATOM 0 HD3 LYS A 148 19.476 1.504 -0.650 1.00 0.54 H new ATOM 0 HE2 LYS A 148 19.357 2.317 -3.601 1.00 1.53 H new ATOM 0 HE3 LYS A 148 20.300 0.979 -2.977 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 18.322 -0.023 -3.611 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 18.064 0.222 -1.950 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 17.357 1.271 -3.083 1.00 2.26 H new