USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=13 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 124 MET CE :methyl 135:sc= -3.03 (180deg=0) USER MOD Set 1.2: A 148 LYS NZ :NH3+ 148:sc= -2.89 (180deg=0) USER MOD Set 2.1: A 109 MET CE :methyl -161:sc= -2.29 (180deg=-3.09!) USER MOD Set 2.2: A 145 MET CE :methyl 175:sc= -0.277 (180deg=-0.344) USER MOD Set 3.1: A 107 HIS : no HD1:sc= -0.23 K(o=-0.48,f=-1.6) USER MOD Set 3.2: A 111 ASN : amide:sc= -0.246 K(o=-0.48,f=-1.9!) USER MOD Single : A 94 LYS NZ :NH3+ 155:sc= -0.863 (180deg=-1.48) USER MOD Single : A 97 ASN : amide:sc= -0.0381 K(o=-0.038,f=-2!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot -145:sc= -0.893! USER MOD Single : A 110 THR OG1 : rot -72:sc= -0.448! USER MOD Single : A 115 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 135 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 137 ASN :FLIP amide:sc= -1.64 F(o=-4.4!,f=-1.6) USER MOD Single : A 138 TYR OH : rot 180:sc= 0 USER MOD Single : A 143 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 144 MET CE :methyl -161:sc= -0.428 (180deg=-1.65!) USER MOD Single : A 146 THR OG1 : rot -76:sc= 0.572 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 83 12.319 18.376 1.228 1.00 0.19 N ATOM 16 CA GLU A 83 12.831 19.743 1.514 1.00 0.16 C ATOM 17 C GLU A 83 13.200 19.869 2.990 1.00 0.11 C ATOM 18 O GLU A 83 14.084 20.617 3.358 1.00 0.11 O ATOM 19 CB GLU A 83 11.750 20.771 1.169 1.00 0.22 C ATOM 20 CG GLU A 83 11.536 20.800 -0.346 1.00 0.78 C ATOM 21 CD GLU A 83 10.855 19.505 -0.791 1.00 0.97 C ATOM 22 OE1 GLU A 83 10.256 18.855 0.050 1.00 2.22 O ATOM 23 OE2 GLU A 83 10.940 19.188 -1.966 1.00 0.99 O ATOM 0 HA GLU A 83 13.720 19.925 0.910 1.00 0.16 H new ATOM 0 HB2 GLU A 83 10.818 20.517 1.674 1.00 0.22 H new ATOM 0 HB3 GLU A 83 12.046 21.758 1.524 1.00 0.22 H new ATOM 0 HG2 GLU A 83 10.923 21.658 -0.621 1.00 0.78 H new ATOM 0 HG3 GLU A 83 12.492 20.914 -0.857 1.00 0.78 H new ATOM 30 N GLU A 84 12.538 19.141 3.834 1.00 0.09 N ATOM 31 CA GLU A 84 12.858 19.213 5.286 1.00 0.07 C ATOM 32 C GLU A 84 14.295 18.745 5.514 1.00 0.08 C ATOM 33 O GLU A 84 15.057 19.374 6.221 1.00 0.13 O ATOM 34 CB GLU A 84 11.896 18.315 6.068 1.00 0.08 C ATOM 35 CG GLU A 84 10.489 18.916 6.031 1.00 0.30 C ATOM 36 CD GLU A 84 10.461 20.207 6.852 1.00 1.19 C ATOM 37 OE1 GLU A 84 10.728 20.136 8.041 1.00 2.28 O ATOM 38 OE2 GLU A 84 10.170 21.244 6.279 1.00 1.64 O ATOM 0 H GLU A 84 11.787 18.497 3.585 1.00 0.09 H new ATOM 0 HA GLU A 84 12.752 20.242 5.631 1.00 0.07 H new ATOM 0 HB2 GLU A 84 11.886 17.314 5.638 1.00 0.08 H new ATOM 0 HB3 GLU A 84 12.233 18.215 7.100 1.00 0.08 H new ATOM 0 HG2 GLU A 84 10.197 19.122 5.001 1.00 0.30 H new ATOM 0 HG3 GLU A 84 9.767 18.203 6.430 1.00 0.30 H new ATOM 45 N ILE A 85 14.679 17.657 4.912 1.00 0.09 N ATOM 46 CA ILE A 85 16.079 17.179 5.096 1.00 0.14 C ATOM 47 C ILE A 85 17.018 18.265 4.560 1.00 0.08 C ATOM 48 O ILE A 85 18.040 18.559 5.145 1.00 0.09 O ATOM 49 CB ILE A 85 16.288 15.840 4.328 1.00 0.20 C ATOM 50 CG1 ILE A 85 15.606 14.673 5.116 1.00 0.27 C ATOM 51 CG2 ILE A 85 17.799 15.567 4.128 1.00 0.21 C ATOM 52 CD1 ILE A 85 16.307 13.325 4.866 1.00 0.30 C ATOM 0 H ILE A 85 14.093 17.082 4.307 1.00 0.09 H new ATOM 0 HA ILE A 85 16.289 16.994 6.150 1.00 0.14 H new ATOM 0 HB ILE A 85 15.827 15.911 3.343 1.00 0.20 H new ATOM 0 HG12 ILE A 85 15.621 14.898 6.182 1.00 0.27 H new ATOM 0 HG13 ILE A 85 14.559 14.598 4.821 1.00 0.27 H new ATOM 0 HG21 ILE A 85 17.931 14.628 3.590 1.00 0.21 H new ATOM 0 HG22 ILE A 85 18.243 16.380 3.553 1.00 0.21 H new ATOM 0 HG23 ILE A 85 18.288 15.500 5.100 1.00 0.21 H new ATOM 0 HD11 ILE A 85 15.802 12.542 5.432 1.00 0.30 H new ATOM 0 HD12 ILE A 85 16.269 13.087 3.803 1.00 0.30 H new ATOM 0 HD13 ILE A 85 17.347 13.391 5.186 1.00 0.30 H new ATOM 64 N ARG A 86 16.689 18.847 3.439 1.00 0.06 N ATOM 65 CA ARG A 86 17.576 19.891 2.855 1.00 0.09 C ATOM 66 C ARG A 86 17.572 21.153 3.720 1.00 0.11 C ATOM 67 O ARG A 86 18.591 21.803 3.846 1.00 0.17 O ATOM 68 CB ARG A 86 17.105 20.233 1.444 1.00 0.14 C ATOM 69 CG ARG A 86 17.386 19.056 0.509 1.00 0.60 C ATOM 70 CD ARG A 86 16.816 19.356 -0.878 1.00 0.60 C ATOM 71 NE ARG A 86 17.475 20.572 -1.430 1.00 0.90 N ATOM 72 CZ ARG A 86 17.373 20.851 -2.701 1.00 1.64 C ATOM 73 NH1 ARG A 86 16.691 20.066 -3.489 1.00 2.72 N ATOM 74 NH2 ARG A 86 17.954 21.915 -3.183 1.00 1.61 N ATOM 0 H ARG A 86 15.845 18.644 2.903 1.00 0.06 H new ATOM 0 HA ARG A 86 18.593 19.501 2.818 1.00 0.09 H new ATOM 0 HB2 ARG A 86 16.039 20.459 1.451 1.00 0.14 H new ATOM 0 HB3 ARG A 86 17.617 21.126 1.085 1.00 0.14 H new ATOM 0 HG2 ARG A 86 18.460 18.880 0.442 1.00 0.60 H new ATOM 0 HG3 ARG A 86 16.938 18.146 0.908 1.00 0.60 H new ATOM 0 HD2 ARG A 86 16.979 18.507 -1.542 1.00 0.60 H new ATOM 0 HD3 ARG A 86 15.739 19.509 -0.815 1.00 0.60 H new ATOM 0 HE ARG A 86 18.007 21.187 -0.814 1.00 0.90 H new ATOM 0 HH11 ARG A 86 16.237 19.234 -3.112 1.00 2.72 H new ATOM 0 HH12 ARG A 86 16.612 20.284 -4.482 1.00 2.72 H new ATOM 0 HH21 ARG A 86 18.488 22.528 -2.567 1.00 1.61 H new ATOM 0 HH22 ARG A 86 17.875 22.134 -4.176 1.00 1.61 H new ATOM 88 N GLU A 87 16.458 21.554 4.304 1.00 0.09 N ATOM 89 CA GLU A 87 16.462 22.793 5.107 1.00 0.12 C ATOM 90 C GLU A 87 17.224 22.534 6.408 1.00 0.10 C ATOM 91 O GLU A 87 17.910 23.405 6.906 1.00 0.10 O ATOM 92 CB GLU A 87 14.994 23.259 5.306 1.00 0.14 C ATOM 93 CG GLU A 87 14.716 23.699 6.743 1.00 0.39 C ATOM 94 CD GLU A 87 13.405 24.487 6.797 1.00 1.85 C ATOM 95 OE1 GLU A 87 13.437 25.675 6.521 1.00 2.39 O ATOM 96 OE2 GLU A 87 12.391 23.888 7.115 1.00 3.05 O ATOM 0 H GLU A 87 15.562 21.070 4.250 1.00 0.09 H new ATOM 0 HA GLU A 87 16.981 23.610 4.606 1.00 0.12 H new ATOM 0 HB2 GLU A 87 14.782 24.086 4.628 1.00 0.14 H new ATOM 0 HB3 GLU A 87 14.318 22.447 5.040 1.00 0.14 H new ATOM 0 HG2 GLU A 87 14.655 22.828 7.395 1.00 0.39 H new ATOM 0 HG3 GLU A 87 15.537 24.315 7.110 1.00 0.39 H new ATOM 103 N ALA A 88 17.150 21.358 6.956 1.00 0.07 N ATOM 104 CA ALA A 88 17.922 21.114 8.194 1.00 0.06 C ATOM 105 C ALA A 88 19.379 21.239 7.807 1.00 0.04 C ATOM 106 O ALA A 88 20.141 21.948 8.412 1.00 0.06 O ATOM 107 CB ALA A 88 17.645 19.700 8.705 1.00 0.05 C ATOM 0 H ALA A 88 16.601 20.572 6.608 1.00 0.07 H new ATOM 0 HA ALA A 88 17.652 21.817 8.982 1.00 0.06 H new ATOM 0 HB1 ALA A 88 18.216 19.524 9.617 1.00 0.05 H new ATOM 0 HB2 ALA A 88 16.581 19.591 8.916 1.00 0.05 H new ATOM 0 HB3 ALA A 88 17.940 18.975 7.947 1.00 0.05 H new ATOM 113 N PHE A 89 19.778 20.581 6.762 1.00 0.05 N ATOM 114 CA PHE A 89 21.188 20.710 6.351 1.00 0.06 C ATOM 115 C PHE A 89 21.496 22.205 6.171 1.00 0.07 C ATOM 116 O PHE A 89 22.542 22.674 6.572 1.00 0.08 O ATOM 117 CB PHE A 89 21.453 19.902 5.069 1.00 0.07 C ATOM 118 CG PHE A 89 21.779 18.464 5.442 1.00 0.07 C ATOM 119 CD1 PHE A 89 22.919 18.192 6.214 1.00 0.09 C ATOM 120 CD2 PHE A 89 20.949 17.403 5.026 1.00 0.06 C ATOM 121 CE1 PHE A 89 23.230 16.890 6.566 1.00 0.11 C ATOM 122 CE2 PHE A 89 21.281 16.075 5.399 1.00 0.09 C ATOM 123 CZ PHE A 89 22.435 15.842 6.176 1.00 0.11 C ATOM 0 H PHE A 89 19.198 19.971 6.186 1.00 0.05 H new ATOM 0 HA PHE A 89 21.851 20.301 7.114 1.00 0.06 H new ATOM 0 HB2 PHE A 89 20.579 19.932 4.419 1.00 0.07 H new ATOM 0 HB3 PHE A 89 22.280 20.342 4.512 1.00 0.07 H new ATOM 0 HD1 PHE A 89 23.557 19.002 6.535 1.00 0.09 H new ATOM 0 HD2 PHE A 89 20.070 17.599 4.430 1.00 0.06 H new ATOM 0 HE1 PHE A 89 24.113 16.696 7.157 1.00 0.11 H new ATOM 0 HE2 PHE A 89 20.656 15.250 5.091 1.00 0.09 H new ATOM 0 HZ PHE A 89 22.694 14.834 6.465 1.00 0.11 H new ATOM 133 N ARG A 90 20.583 22.972 5.626 1.00 0.07 N ATOM 134 CA ARG A 90 20.812 24.444 5.487 1.00 0.07 C ATOM 135 C ARG A 90 20.939 25.060 6.881 1.00 0.06 C ATOM 136 O ARG A 90 21.752 25.935 7.100 1.00 0.07 O ATOM 137 CB ARG A 90 19.632 25.078 4.750 1.00 0.06 C ATOM 138 CG ARG A 90 19.889 26.572 4.559 1.00 0.35 C ATOM 139 CD ARG A 90 18.766 27.173 3.715 1.00 0.34 C ATOM 140 NE ARG A 90 18.868 28.659 3.742 1.00 1.93 N ATOM 141 CZ ARG A 90 18.191 29.372 2.886 1.00 3.33 C ATOM 142 NH1 ARG A 90 17.436 28.781 2.001 1.00 4.69 N ATOM 143 NH2 ARG A 90 18.270 30.675 2.912 1.00 3.73 N ATOM 0 H ARG A 90 19.686 22.640 5.270 1.00 0.07 H new ATOM 0 HA ARG A 90 21.725 24.625 4.920 1.00 0.07 H new ATOM 0 HB2 ARG A 90 19.493 24.596 3.782 1.00 0.06 H new ATOM 0 HB3 ARG A 90 18.713 24.926 5.316 1.00 0.06 H new ATOM 0 HG2 ARG A 90 19.939 27.071 5.527 1.00 0.35 H new ATOM 0 HG3 ARG A 90 20.851 26.728 4.070 1.00 0.35 H new ATOM 0 HD2 ARG A 90 18.834 26.811 2.689 1.00 0.34 H new ATOM 0 HD3 ARG A 90 17.797 26.857 4.101 1.00 0.34 H new ATOM 0 HE ARG A 90 19.466 29.118 4.429 1.00 1.93 H new ATOM 0 HH11 ARG A 90 17.376 27.763 1.980 1.00 4.69 H new ATOM 0 HH12 ARG A 90 16.905 29.337 1.330 1.00 4.69 H new ATOM 0 HH21 ARG A 90 18.862 31.136 3.603 1.00 3.73 H new ATOM 0 HH22 ARG A 90 17.740 31.232 2.242 1.00 3.73 H new ATOM 157 N VAL A 91 20.173 24.599 7.843 1.00 0.06 N ATOM 158 CA VAL A 91 20.294 25.148 9.227 1.00 0.06 C ATOM 159 C VAL A 91 21.729 24.889 9.670 1.00 0.09 C ATOM 160 O VAL A 91 22.255 25.534 10.557 1.00 0.11 O ATOM 161 CB VAL A 91 19.311 24.400 10.169 1.00 0.04 C ATOM 162 CG1 VAL A 91 19.863 24.320 11.602 1.00 0.06 C ATOM 163 CG2 VAL A 91 17.957 25.125 10.184 1.00 0.02 C ATOM 0 H VAL A 91 19.471 23.868 7.727 1.00 0.06 H new ATOM 0 HA VAL A 91 20.056 26.211 9.258 1.00 0.06 H new ATOM 0 HB VAL A 91 19.187 23.385 9.792 1.00 0.04 H new ATOM 0 HG11 VAL A 91 19.152 23.791 12.237 1.00 0.06 H new ATOM 0 HG12 VAL A 91 20.813 23.785 11.597 1.00 0.06 H new ATOM 0 HG13 VAL A 91 20.016 25.327 11.990 1.00 0.06 H new ATOM 0 HG21 VAL A 91 17.269 24.598 10.846 1.00 0.02 H new ATOM 0 HG22 VAL A 91 18.095 26.145 10.542 1.00 0.02 H new ATOM 0 HG23 VAL A 91 17.545 25.147 9.175 1.00 0.02 H new ATOM 173 N PHE A 92 22.353 23.922 9.058 1.00 0.10 N ATOM 174 CA PHE A 92 23.737 23.556 9.413 1.00 0.13 C ATOM 175 C PHE A 92 24.701 24.166 8.400 1.00 0.17 C ATOM 176 O PHE A 92 25.864 23.824 8.359 1.00 0.19 O ATOM 177 CB PHE A 92 23.811 22.034 9.432 1.00 0.12 C ATOM 178 CG PHE A 92 23.318 21.576 10.785 1.00 0.11 C ATOM 179 CD1 PHE A 92 21.952 21.332 11.035 1.00 0.07 C ATOM 180 CD2 PHE A 92 24.241 21.468 11.811 1.00 0.17 C ATOM 181 CE1 PHE A 92 21.529 20.985 12.315 1.00 0.13 C ATOM 182 CE2 PHE A 92 23.820 21.104 13.098 1.00 0.21 C ATOM 183 CZ PHE A 92 22.457 20.869 13.346 1.00 0.19 C ATOM 0 H PHE A 92 21.945 23.361 8.310 1.00 0.10 H new ATOM 0 HA PHE A 92 24.020 23.941 10.393 1.00 0.13 H new ATOM 0 HB2 PHE A 92 23.199 21.610 8.636 1.00 0.12 H new ATOM 0 HB3 PHE A 92 24.833 21.697 9.261 1.00 0.12 H new ATOM 0 HD1 PHE A 92 21.233 21.414 10.233 1.00 0.07 H new ATOM 0 HD2 PHE A 92 25.286 21.664 11.620 1.00 0.17 H new ATOM 0 HE1 PHE A 92 20.482 20.806 12.508 1.00 0.13 H new ATOM 0 HE2 PHE A 92 24.541 21.005 13.896 1.00 0.21 H new ATOM 0 HZ PHE A 92 22.129 20.598 14.339 1.00 0.19 H new ATOM 193 N ASP A 93 24.241 25.115 7.630 1.00 0.20 N ATOM 194 CA ASP A 93 25.129 25.820 6.656 1.00 0.24 C ATOM 195 C ASP A 93 24.831 27.323 6.757 1.00 0.45 C ATOM 196 O ASP A 93 23.923 27.855 6.150 1.00 0.55 O ATOM 197 CB ASP A 93 24.866 25.322 5.236 1.00 0.27 C ATOM 198 CG ASP A 93 25.834 26.006 4.270 1.00 0.32 C ATOM 199 OD1 ASP A 93 26.625 26.813 4.729 1.00 1.46 O ATOM 200 OD2 ASP A 93 25.769 25.710 3.089 1.00 1.03 O ATOM 0 H ASP A 93 23.273 25.437 7.634 1.00 0.20 H new ATOM 0 HA ASP A 93 26.176 25.623 6.887 1.00 0.24 H new ATOM 0 HB2 ASP A 93 24.992 24.240 5.189 1.00 0.27 H new ATOM 0 HB3 ASP A 93 23.837 25.536 4.949 1.00 0.27 H new ATOM 205 N LYS A 94 25.588 27.968 7.598 1.00 0.56 N ATOM 206 CA LYS A 94 25.384 29.423 7.869 1.00 0.76 C ATOM 207 C LYS A 94 25.535 30.274 6.612 1.00 0.71 C ATOM 208 O LYS A 94 25.017 31.370 6.524 1.00 0.85 O ATOM 209 CB LYS A 94 26.441 29.872 8.882 1.00 0.95 C ATOM 210 CG LYS A 94 26.139 29.253 10.250 1.00 1.08 C ATOM 211 CD LYS A 94 27.329 29.471 11.190 1.00 1.67 C ATOM 212 CE LYS A 94 27.611 30.969 11.340 1.00 2.57 C ATOM 213 NZ LYS A 94 26.326 31.714 11.460 1.00 3.98 N ATOM 0 H LYS A 94 26.354 27.543 8.120 1.00 0.56 H new ATOM 0 HA LYS A 94 24.370 29.558 8.246 1.00 0.76 H new ATOM 0 HB2 LYS A 94 27.433 29.569 8.546 1.00 0.95 H new ATOM 0 HB3 LYS A 94 26.448 30.959 8.957 1.00 0.95 H new ATOM 0 HG2 LYS A 94 25.241 29.704 10.674 1.00 1.08 H new ATOM 0 HG3 LYS A 94 25.940 28.187 10.141 1.00 1.08 H new ATOM 0 HD2 LYS A 94 27.117 29.033 12.165 1.00 1.67 H new ATOM 0 HD3 LYS A 94 28.211 28.964 10.798 1.00 1.67 H new ATOM 0 HE2 LYS A 94 28.228 31.146 12.221 1.00 2.57 H new ATOM 0 HE3 LYS A 94 28.173 31.331 10.479 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 26.489 32.608 11.966 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 25.953 31.917 10.511 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 25.639 31.138 11.987 1.00 3.98 H new ATOM 227 N ASP A 95 26.270 29.791 5.659 1.00 0.59 N ATOM 228 CA ASP A 95 26.503 30.578 4.409 1.00 0.54 C ATOM 229 C ASP A 95 25.590 30.105 3.277 1.00 0.19 C ATOM 230 O ASP A 95 25.751 30.516 2.145 1.00 0.21 O ATOM 231 CB ASP A 95 27.959 30.403 3.977 1.00 0.81 C ATOM 232 CG ASP A 95 28.875 31.118 4.971 1.00 1.98 C ATOM 233 OD1 ASP A 95 28.387 31.981 5.681 1.00 3.10 O ATOM 234 OD2 ASP A 95 30.049 30.789 5.006 1.00 2.32 O ATOM 0 H ASP A 95 26.726 28.879 5.685 1.00 0.59 H new ATOM 0 HA ASP A 95 26.283 31.625 4.615 1.00 0.54 H new ATOM 0 HB2 ASP A 95 28.211 29.344 3.931 1.00 0.81 H new ATOM 0 HB3 ASP A 95 28.104 30.809 2.976 1.00 0.81 H new ATOM 239 N GLY A 96 24.621 29.266 3.570 1.00 0.07 N ATOM 240 CA GLY A 96 23.679 28.781 2.508 1.00 0.43 C ATOM 241 C GLY A 96 24.443 28.530 1.208 1.00 0.33 C ATOM 242 O GLY A 96 24.178 29.152 0.198 1.00 0.46 O ATOM 0 H GLY A 96 24.442 28.895 4.503 1.00 0.07 H new ATOM 0 HA2 GLY A 96 23.190 27.863 2.835 1.00 0.43 H new ATOM 0 HA3 GLY A 96 22.894 29.519 2.342 1.00 0.43 H new ATOM 246 N ASN A 97 25.412 27.644 1.237 1.00 0.12 N ATOM 247 CA ASN A 97 26.229 27.372 0.014 1.00 0.10 C ATOM 248 C ASN A 97 26.176 25.891 -0.364 1.00 0.15 C ATOM 249 O ASN A 97 25.484 25.504 -1.285 1.00 0.38 O ATOM 250 CB ASN A 97 27.681 27.768 0.288 1.00 0.17 C ATOM 251 CG ASN A 97 28.452 27.825 -1.032 1.00 0.30 C ATOM 252 OD1 ASN A 97 27.863 27.935 -2.089 1.00 1.31 O ATOM 253 ND2 ASN A 97 29.753 27.752 -1.017 1.00 0.76 N ATOM 0 H ASN A 97 25.671 27.097 2.058 1.00 0.12 H new ATOM 0 HA ASN A 97 25.823 27.954 -0.813 1.00 0.10 H new ATOM 0 HB2 ASN A 97 27.717 28.738 0.785 1.00 0.17 H new ATOM 0 HB3 ASN A 97 28.145 27.047 0.962 1.00 0.17 H new ATOM 0 HD21 ASN A 97 30.276 27.787 -1.892 1.00 0.76 H new ATOM 0 HD22 ASN A 97 30.248 27.660 -0.130 1.00 0.76 H new ATOM 260 N GLY A 98 26.892 25.056 0.333 1.00 0.08 N ATOM 261 CA GLY A 98 26.839 23.607 -0.030 1.00 0.11 C ATOM 262 C GLY A 98 27.716 22.713 0.863 1.00 0.11 C ATOM 263 O GLY A 98 27.565 21.508 0.842 1.00 0.23 O ATOM 0 H GLY A 98 27.497 25.300 1.117 1.00 0.08 H new ATOM 0 HA2 GLY A 98 25.806 23.264 0.031 1.00 0.11 H new ATOM 0 HA3 GLY A 98 27.154 23.490 -1.067 1.00 0.11 H new ATOM 267 N TYR A 99 28.639 23.257 1.620 1.00 0.14 N ATOM 268 CA TYR A 99 29.527 22.393 2.475 1.00 0.18 C ATOM 269 C TYR A 99 29.361 22.700 3.972 1.00 0.19 C ATOM 270 O TYR A 99 29.304 23.840 4.388 1.00 0.18 O ATOM 271 CB TYR A 99 30.982 22.656 2.085 1.00 0.15 C ATOM 272 CG TYR A 99 31.190 22.316 0.628 1.00 0.15 C ATOM 273 CD1 TYR A 99 30.804 23.222 -0.369 1.00 0.78 C ATOM 274 CD2 TYR A 99 31.774 21.094 0.272 1.00 0.81 C ATOM 275 CE1 TYR A 99 31.003 22.905 -1.719 1.00 0.80 C ATOM 276 CE2 TYR A 99 31.972 20.778 -1.076 1.00 0.80 C ATOM 277 CZ TYR A 99 31.587 21.682 -2.072 1.00 0.18 C ATOM 278 OH TYR A 99 31.784 21.369 -3.401 1.00 0.21 O ATOM 0 H TYR A 99 28.819 24.259 1.686 1.00 0.14 H new ATOM 0 HA TYR A 99 29.248 21.352 2.309 1.00 0.18 H new ATOM 0 HB2 TYR A 99 31.233 23.702 2.263 1.00 0.15 H new ATOM 0 HB3 TYR A 99 31.649 22.058 2.706 1.00 0.15 H new ATOM 0 HD1 TYR A 99 30.353 24.165 -0.097 1.00 0.78 H new ATOM 0 HD2 TYR A 99 32.072 20.395 1.039 1.00 0.81 H new ATOM 0 HE1 TYR A 99 30.706 23.604 -2.487 1.00 0.80 H new ATOM 0 HE2 TYR A 99 32.423 19.835 -1.348 1.00 0.80 H new ATOM 0 HH TYR A 99 32.200 20.485 -3.471 1.00 0.21 H new ATOM 288 N ILE A 100 29.362 21.665 4.784 1.00 0.20 N ATOM 289 CA ILE A 100 29.291 21.832 6.271 1.00 0.21 C ATOM 290 C ILE A 100 30.275 20.822 6.850 1.00 0.19 C ATOM 291 O ILE A 100 30.714 19.924 6.158 1.00 0.18 O ATOM 292 CB ILE A 100 27.874 21.591 6.834 1.00 0.23 C ATOM 293 CG1 ILE A 100 27.413 20.148 6.562 1.00 0.26 C ATOM 294 CG2 ILE A 100 26.903 22.575 6.177 1.00 0.17 C ATOM 295 CD1 ILE A 100 26.055 19.892 7.235 1.00 0.31 C ATOM 0 H ILE A 100 29.410 20.695 4.471 1.00 0.20 H new ATOM 0 HA ILE A 100 29.539 22.858 6.545 1.00 0.21 H new ATOM 0 HB ILE A 100 27.892 21.745 7.913 1.00 0.23 H new ATOM 0 HG12 ILE A 100 27.333 19.980 5.488 1.00 0.26 H new ATOM 0 HG13 ILE A 100 28.154 19.444 6.941 1.00 0.26 H new ATOM 0 HG21 ILE A 100 25.899 22.412 6.569 1.00 0.17 H new ATOM 0 HG22 ILE A 100 27.216 23.596 6.395 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.901 22.419 5.098 1.00 0.17 H new ATOM 0 HD11 ILE A 100 25.738 18.868 7.036 1.00 0.31 H new ATOM 0 HD12 ILE A 100 26.148 20.041 8.311 1.00 0.31 H new ATOM 0 HD13 ILE A 100 25.315 20.585 6.836 1.00 0.31 H new ATOM 307 N SER A 101 30.639 20.935 8.088 1.00 0.21 N ATOM 308 CA SER A 101 31.603 19.944 8.640 1.00 0.19 C ATOM 309 C SER A 101 30.906 18.599 8.873 1.00 0.15 C ATOM 310 O SER A 101 29.744 18.523 9.205 1.00 0.14 O ATOM 311 CB SER A 101 32.204 20.450 9.945 1.00 0.20 C ATOM 312 OG SER A 101 31.179 20.575 10.922 1.00 0.17 O ATOM 0 H SER A 101 30.321 21.655 8.736 1.00 0.21 H new ATOM 0 HA SER A 101 32.406 19.807 7.916 1.00 0.19 H new ATOM 0 HB2 SER A 101 32.973 19.761 10.295 1.00 0.20 H new ATOM 0 HB3 SER A 101 32.688 21.413 9.785 1.00 0.20 H new ATOM 0 HG SER A 101 31.363 21.350 11.492 1.00 0.17 H new ATOM 318 N ALA A 102 31.622 17.541 8.656 1.00 0.11 N ATOM 319 CA ALA A 102 31.019 16.181 8.821 1.00 0.07 C ATOM 320 C ALA A 102 30.386 16.002 10.198 1.00 0.04 C ATOM 321 O ALA A 102 29.351 15.379 10.324 1.00 0.03 O ATOM 322 CB ALA A 102 32.104 15.134 8.654 1.00 0.04 C ATOM 0 H ALA A 102 32.601 17.550 8.371 1.00 0.11 H new ATOM 0 HA ALA A 102 30.241 16.069 8.066 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.672 14.140 8.773 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.545 15.222 7.661 1.00 0.04 H new ATOM 0 HB3 ALA A 102 32.876 15.287 9.408 1.00 0.04 H new ATOM 328 N ALA A 103 30.963 16.536 11.231 1.00 0.06 N ATOM 329 CA ALA A 103 30.322 16.363 12.564 1.00 0.06 C ATOM 330 C ALA A 103 28.968 17.041 12.500 1.00 0.04 C ATOM 331 O ALA A 103 27.976 16.535 12.986 1.00 0.07 O ATOM 332 CB ALA A 103 31.184 17.016 13.647 1.00 0.12 C ATOM 0 H ALA A 103 31.830 17.073 11.217 1.00 0.06 H new ATOM 0 HA ALA A 103 30.215 15.306 12.809 1.00 0.06 H new ATOM 0 HB1 ALA A 103 30.708 16.885 14.619 1.00 0.12 H new ATOM 0 HB2 ALA A 103 32.169 16.549 13.659 1.00 0.12 H new ATOM 0 HB3 ALA A 103 31.290 18.080 13.435 1.00 0.12 H new ATOM 338 N GLU A 104 28.917 18.187 11.875 1.00 0.04 N ATOM 339 CA GLU A 104 27.631 18.902 11.746 1.00 0.05 C ATOM 340 C GLU A 104 26.659 18.019 10.938 1.00 0.05 C ATOM 341 O GLU A 104 25.493 17.907 11.260 1.00 0.17 O ATOM 342 CB GLU A 104 27.847 20.255 11.043 1.00 0.08 C ATOM 343 CG GLU A 104 28.137 21.348 12.080 1.00 0.66 C ATOM 344 CD GLU A 104 29.407 20.992 12.857 1.00 0.61 C ATOM 345 OE1 GLU A 104 29.413 19.954 13.499 1.00 0.43 O ATOM 346 OE2 GLU A 104 30.351 21.763 12.797 1.00 0.81 O ATOM 0 H GLU A 104 29.718 18.654 11.449 1.00 0.04 H new ATOM 0 HA GLU A 104 27.211 19.099 12.732 1.00 0.05 H new ATOM 0 HB2 GLU A 104 28.677 20.180 10.340 1.00 0.08 H new ATOM 0 HB3 GLU A 104 26.962 20.518 10.464 1.00 0.08 H new ATOM 0 HG2 GLU A 104 28.259 22.311 11.584 1.00 0.66 H new ATOM 0 HG3 GLU A 104 27.295 21.447 12.765 1.00 0.66 H new ATOM 353 N LEU A 105 27.139 17.390 9.896 1.00 0.07 N ATOM 354 CA LEU A 105 26.283 16.501 9.047 1.00 0.04 C ATOM 355 C LEU A 105 25.774 15.314 9.870 1.00 0.05 C ATOM 356 O LEU A 105 24.595 15.024 9.876 1.00 0.04 O ATOM 357 CB LEU A 105 27.167 15.997 7.885 1.00 0.02 C ATOM 358 CG LEU A 105 26.339 15.044 6.903 1.00 0.03 C ATOM 359 CD1 LEU A 105 26.023 15.569 5.452 1.00 0.13 C ATOM 360 CD2 LEU A 105 27.093 13.725 6.734 1.00 0.16 C ATOM 0 H LEU A 105 28.110 17.456 9.590 1.00 0.07 H new ATOM 0 HA LEU A 105 25.416 17.044 8.671 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.559 16.847 7.327 1.00 0.02 H new ATOM 0 HB3 LEU A 105 28.025 15.456 8.285 1.00 0.02 H new ATOM 0 HG LEU A 105 25.373 14.965 7.401 1.00 0.03 H new ATOM 0 HD11 LEU A 105 25.457 14.814 4.907 1.00 0.13 H new ATOM 0 HD12 LEU A 105 25.436 16.485 5.516 1.00 0.13 H new ATOM 0 HD13 LEU A 105 26.957 15.772 4.927 1.00 0.13 H new ATOM 0 HD21 LEU A 105 26.535 13.070 6.066 1.00 0.16 H new ATOM 0 HD22 LEU A 105 28.078 13.921 6.311 1.00 0.16 H new ATOM 0 HD23 LEU A 105 27.205 13.243 7.705 1.00 0.16 H new ATOM 372 N ARG A 106 26.639 14.621 10.571 1.00 0.09 N ATOM 373 CA ARG A 106 26.174 13.467 11.383 1.00 0.13 C ATOM 374 C ARG A 106 25.143 14.005 12.375 1.00 0.12 C ATOM 375 O ARG A 106 24.181 13.348 12.710 1.00 0.11 O ATOM 376 CB ARG A 106 27.398 12.815 12.075 1.00 0.23 C ATOM 377 CG ARG A 106 27.186 12.660 13.585 1.00 1.61 C ATOM 378 CD ARG A 106 28.365 11.894 14.190 1.00 1.56 C ATOM 379 NE ARG A 106 28.444 10.539 13.578 1.00 2.66 N ATOM 380 CZ ARG A 106 29.528 9.826 13.714 1.00 2.57 C ATOM 381 NH1 ARG A 106 30.537 10.297 14.395 1.00 3.52 N ATOM 382 NH2 ARG A 106 29.601 8.641 13.171 1.00 2.04 N ATOM 0 H ARG A 106 27.641 14.808 10.612 1.00 0.09 H new ATOM 0 HA ARG A 106 25.704 12.690 10.780 1.00 0.13 H new ATOM 0 HB2 ARG A 106 27.587 11.837 11.633 1.00 0.23 H new ATOM 0 HB3 ARG A 106 28.284 13.423 11.893 1.00 0.23 H new ATOM 0 HG2 ARG A 106 27.097 13.640 14.053 1.00 1.61 H new ATOM 0 HG3 ARG A 106 26.255 12.128 13.780 1.00 1.61 H new ATOM 0 HD2 ARG A 106 29.293 12.438 14.016 1.00 1.56 H new ATOM 0 HD3 ARG A 106 28.242 11.810 15.270 1.00 1.56 H new ATOM 0 HE ARG A 106 27.652 10.169 13.053 1.00 2.66 H new ATOM 0 HH11 ARG A 106 30.478 11.222 14.821 1.00 3.52 H new ATOM 0 HH12 ARG A 106 31.385 9.740 14.502 1.00 3.52 H new ATOM 0 HH21 ARG A 106 28.811 8.273 12.641 1.00 2.04 H new ATOM 0 HH22 ARG A 106 30.448 8.083 13.277 1.00 2.04 H new ATOM 396 N HIS A 107 25.350 15.204 12.830 1.00 0.12 N ATOM 397 CA HIS A 107 24.399 15.816 13.798 1.00 0.15 C ATOM 398 C HIS A 107 23.075 16.138 13.099 1.00 0.12 C ATOM 399 O HIS A 107 22.012 15.849 13.612 1.00 0.16 O ATOM 400 CB HIS A 107 25.035 17.088 14.365 1.00 0.18 C ATOM 401 CG HIS A 107 24.391 17.435 15.672 1.00 0.23 C ATOM 402 ND1 HIS A 107 24.360 16.559 16.746 1.00 0.49 N ATOM 403 CD2 HIS A 107 23.744 18.560 16.084 1.00 0.28 C ATOM 404 CE1 HIS A 107 23.706 17.176 17.748 1.00 0.45 C ATOM 405 NE2 HIS A 107 23.308 18.402 17.396 1.00 0.26 N ATOM 0 H HIS A 107 26.142 15.793 12.573 1.00 0.12 H new ATOM 0 HA HIS A 107 24.190 15.121 14.611 1.00 0.15 H new ATOM 0 HB2 HIS A 107 26.106 16.940 14.504 1.00 0.18 H new ATOM 0 HB3 HIS A 107 24.916 17.911 13.660 1.00 0.18 H new ATOM 0 HD2 HIS A 107 23.592 19.444 15.482 1.00 0.28 H new ATOM 0 HE1 HIS A 107 23.525 16.734 18.717 1.00 0.45 H new ATOM 0 HE2 HIS A 107 22.796 19.076 17.965 1.00 0.26 H new ATOM 413 N VAL A 108 23.121 16.715 11.924 1.00 0.08 N ATOM 414 CA VAL A 108 21.857 17.025 11.197 1.00 0.09 C ATOM 415 C VAL A 108 21.056 15.732 11.068 1.00 0.09 C ATOM 416 O VAL A 108 19.858 15.697 11.267 1.00 0.10 O ATOM 417 CB VAL A 108 22.195 17.506 9.771 1.00 0.09 C ATOM 418 CG1 VAL A 108 20.891 17.732 8.981 1.00 0.10 C ATOM 419 CG2 VAL A 108 23.015 18.810 9.833 1.00 0.09 C ATOM 0 H VAL A 108 23.978 16.983 11.440 1.00 0.08 H new ATOM 0 HA VAL A 108 21.298 17.791 11.734 1.00 0.09 H new ATOM 0 HB VAL A 108 22.791 16.746 9.266 1.00 0.09 H new ATOM 0 HG11 VAL A 108 21.130 18.072 7.973 1.00 0.10 H new ATOM 0 HG12 VAL A 108 20.333 16.798 8.926 1.00 0.10 H new ATOM 0 HG13 VAL A 108 20.287 18.487 9.484 1.00 0.10 H new ATOM 0 HG21 VAL A 108 23.249 19.141 8.821 1.00 0.09 H new ATOM 0 HG22 VAL A 108 22.436 19.580 10.342 1.00 0.09 H new ATOM 0 HG23 VAL A 108 23.941 18.632 10.379 1.00 0.09 H new ATOM 429 N MET A 109 21.729 14.671 10.686 1.00 0.09 N ATOM 430 CA MET A 109 21.041 13.368 10.478 1.00 0.10 C ATOM 431 C MET A 109 20.461 12.819 11.796 1.00 0.09 C ATOM 432 O MET A 109 19.475 12.109 11.793 1.00 0.10 O ATOM 433 CB MET A 109 22.030 12.359 9.880 1.00 0.10 C ATOM 434 CG MET A 109 22.535 12.884 8.535 1.00 0.10 C ATOM 435 SD MET A 109 23.969 11.916 8.004 1.00 0.12 S ATOM 436 CE MET A 109 23.058 10.596 7.168 1.00 0.08 C ATOM 0 H MET A 109 22.734 14.658 10.510 1.00 0.09 H new ATOM 0 HA MET A 109 20.210 13.525 9.790 1.00 0.10 H new ATOM 0 HB2 MET A 109 22.867 12.205 10.561 1.00 0.10 H new ATOM 0 HB3 MET A 109 21.545 11.392 9.747 1.00 0.10 H new ATOM 0 HG2 MET A 109 21.744 12.820 7.788 1.00 0.10 H new ATOM 0 HG3 MET A 109 22.806 13.936 8.623 1.00 0.10 H new ATOM 0 HE1 MET A 109 23.702 9.724 7.056 1.00 0.08 H new ATOM 0 HE2 MET A 109 22.183 10.327 7.759 1.00 0.08 H new ATOM 0 HE3 MET A 109 22.739 10.941 6.184 1.00 0.08 H new ATOM 446 N THR A 110 21.075 13.111 12.920 1.00 0.08 N ATOM 447 CA THR A 110 20.569 12.571 14.216 1.00 0.10 C ATOM 448 C THR A 110 19.391 13.430 14.730 1.00 0.15 C ATOM 449 O THR A 110 18.557 12.954 15.475 1.00 0.16 O ATOM 450 CB THR A 110 21.752 12.574 15.219 1.00 0.15 C ATOM 451 OG1 THR A 110 22.876 13.165 14.594 1.00 0.15 O ATOM 452 CG2 THR A 110 22.118 11.139 15.647 1.00 0.18 C ATOM 0 H THR A 110 21.904 13.700 12.992 1.00 0.08 H new ATOM 0 HA THR A 110 20.194 11.555 14.094 1.00 0.10 H new ATOM 0 HB THR A 110 21.458 13.137 16.105 1.00 0.15 H new ATOM 0 HG1 THR A 110 23.236 12.551 13.921 1.00 0.15 H new ATOM 0 HG21 THR A 110 22.950 11.170 16.350 1.00 0.18 H new ATOM 0 HG22 THR A 110 21.257 10.671 16.124 1.00 0.18 H new ATOM 0 HG23 THR A 110 22.406 10.560 14.770 1.00 0.18 H new ATOM 460 N ASN A 111 19.311 14.684 14.351 1.00 0.21 N ATOM 461 CA ASN A 111 18.185 15.548 14.837 1.00 0.29 C ATOM 462 C ASN A 111 16.917 15.273 14.011 1.00 0.30 C ATOM 463 O ASN A 111 15.816 15.311 14.523 1.00 0.35 O ATOM 464 CB ASN A 111 18.572 17.021 14.713 1.00 0.35 C ATOM 465 CG ASN A 111 19.666 17.346 15.731 1.00 0.46 C ATOM 466 OD1 ASN A 111 19.787 16.684 16.742 1.00 1.12 O ATOM 467 ND2 ASN A 111 20.475 18.344 15.504 1.00 0.78 N ATOM 0 H ASN A 111 19.974 15.146 13.728 1.00 0.21 H new ATOM 0 HA ASN A 111 17.986 15.316 15.883 1.00 0.29 H new ATOM 0 HB2 ASN A 111 18.925 17.232 13.704 1.00 0.35 H new ATOM 0 HB3 ASN A 111 17.701 17.653 14.885 1.00 0.35 H new ATOM 0 HD21 ASN A 111 21.209 18.568 16.176 1.00 0.78 H new ATOM 0 HD22 ASN A 111 20.373 18.900 14.655 1.00 0.78 H new ATOM 474 N LEU A 112 17.057 15.024 12.750 1.00 0.28 N ATOM 475 CA LEU A 112 15.855 14.776 11.879 1.00 0.32 C ATOM 476 C LEU A 112 15.079 13.537 12.335 1.00 0.36 C ATOM 477 O LEU A 112 14.044 13.203 11.793 1.00 0.43 O ATOM 478 CB LEU A 112 16.341 14.556 10.440 1.00 0.30 C ATOM 479 CG LEU A 112 16.598 15.911 9.748 1.00 0.29 C ATOM 480 CD1 LEU A 112 17.603 15.727 8.609 1.00 0.22 C ATOM 481 CD2 LEU A 112 15.292 16.475 9.173 1.00 0.45 C ATOM 0 H LEU A 112 17.954 14.978 12.267 1.00 0.28 H new ATOM 0 HA LEU A 112 15.190 15.637 11.946 1.00 0.32 H new ATOM 0 HB2 LEU A 112 17.256 13.963 10.445 1.00 0.30 H new ATOM 0 HB3 LEU A 112 15.597 13.990 9.880 1.00 0.30 H new ATOM 0 HG LEU A 112 16.996 16.606 10.487 1.00 0.29 H new ATOM 0 HD11 LEU A 112 17.782 16.686 8.123 1.00 0.22 H new ATOM 0 HD12 LEU A 112 18.541 15.343 9.010 1.00 0.22 H new ATOM 0 HD13 LEU A 112 17.203 15.021 7.882 1.00 0.22 H new ATOM 0 HD21 LEU A 112 15.491 17.431 8.688 1.00 0.45 H new ATOM 0 HD22 LEU A 112 14.884 15.776 8.443 1.00 0.45 H new ATOM 0 HD23 LEU A 112 14.572 16.619 9.979 1.00 0.45 H new ATOM 493 N GLY A 113 15.541 12.899 13.349 1.00 0.35 N ATOM 494 CA GLY A 113 14.785 11.720 13.868 1.00 0.41 C ATOM 495 C GLY A 113 15.048 10.483 13.020 1.00 0.25 C ATOM 496 O GLY A 113 14.281 9.541 13.050 1.00 0.23 O ATOM 0 H GLY A 113 16.401 13.128 13.848 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.074 11.525 14.901 1.00 0.41 H new ATOM 0 HA3 GLY A 113 13.718 11.942 13.872 1.00 0.41 H new ATOM 500 N GLU A 114 16.088 10.457 12.253 1.00 0.23 N ATOM 501 CA GLU A 114 16.337 9.266 11.406 1.00 0.16 C ATOM 502 C GLU A 114 16.896 8.162 12.311 1.00 0.17 C ATOM 503 O GLU A 114 17.687 8.421 13.197 1.00 0.30 O ATOM 504 CB GLU A 114 17.407 9.621 10.361 1.00 0.31 C ATOM 505 CG GLU A 114 16.812 10.552 9.298 1.00 0.32 C ATOM 506 CD GLU A 114 15.802 9.778 8.449 1.00 1.29 C ATOM 507 OE1 GLU A 114 15.872 8.560 8.443 1.00 1.69 O ATOM 508 OE2 GLU A 114 14.975 10.417 7.820 1.00 2.29 O ATOM 0 H GLU A 114 16.777 11.205 12.173 1.00 0.23 H new ATOM 0 HA GLU A 114 15.421 8.944 10.911 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.255 10.104 10.846 1.00 0.31 H new ATOM 0 HB3 GLU A 114 17.784 8.713 9.891 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.326 11.403 9.776 1.00 0.32 H new ATOM 0 HG3 GLU A 114 17.604 10.952 8.665 1.00 0.32 H new ATOM 515 N LYS A 115 16.472 6.925 12.107 1.00 0.05 N ATOM 516 CA LYS A 115 16.954 5.804 12.964 1.00 0.07 C ATOM 517 C LYS A 115 18.003 5.020 12.207 1.00 0.16 C ATOM 518 O LYS A 115 17.917 3.823 12.016 1.00 0.16 O ATOM 519 CB LYS A 115 15.808 4.894 13.377 1.00 0.13 C ATOM 520 CG LYS A 115 14.898 5.627 14.367 1.00 0.23 C ATOM 521 CD LYS A 115 13.887 4.644 14.970 1.00 0.62 C ATOM 522 CE LYS A 115 12.859 4.229 13.911 1.00 0.67 C ATOM 523 NZ LYS A 115 11.693 3.581 14.577 1.00 1.51 N ATOM 0 H LYS A 115 15.811 6.655 11.379 1.00 0.05 H new ATOM 0 HA LYS A 115 17.388 6.217 13.874 1.00 0.07 H new ATOM 0 HB2 LYS A 115 15.237 4.591 12.499 1.00 0.13 H new ATOM 0 HB3 LYS A 115 16.199 3.984 13.833 1.00 0.13 H new ATOM 0 HG2 LYS A 115 15.496 6.079 15.158 1.00 0.23 H new ATOM 0 HG3 LYS A 115 14.373 6.438 13.861 1.00 0.23 H new ATOM 0 HD2 LYS A 115 14.406 3.763 15.349 1.00 0.62 H new ATOM 0 HD3 LYS A 115 13.381 5.105 15.818 1.00 0.62 H new ATOM 0 HE2 LYS A 115 12.530 5.102 13.346 1.00 0.67 H new ATOM 0 HE3 LYS A 115 13.313 3.541 13.198 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 10.995 3.299 13.859 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 12.014 2.739 15.097 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 11.255 4.252 15.240 1.00 1.51 H new ATOM 537 N LEU A 116 19.019 5.709 11.830 1.00 0.29 N ATOM 538 CA LEU A 116 20.171 5.101 11.130 1.00 0.43 C ATOM 539 C LEU A 116 21.228 4.976 12.252 1.00 0.31 C ATOM 540 O LEU A 116 21.372 5.853 13.079 1.00 0.48 O ATOM 541 CB LEU A 116 20.514 6.018 9.917 1.00 0.69 C ATOM 542 CG LEU A 116 21.946 6.475 9.948 1.00 2.59 C ATOM 543 CD1 LEU A 116 22.833 5.259 9.625 1.00 3.39 C ATOM 544 CD2 LEU A 116 22.169 7.618 8.911 1.00 3.77 C ATOM 0 H LEU A 116 19.108 6.714 11.982 1.00 0.29 H new ATOM 0 HA LEU A 116 20.038 4.117 10.680 1.00 0.43 H new ATOM 0 HB2 LEU A 116 20.325 5.478 8.989 1.00 0.69 H new ATOM 0 HB3 LEU A 116 19.855 6.887 9.921 1.00 0.69 H new ATOM 0 HG LEU A 116 22.202 6.871 10.931 1.00 2.59 H new ATOM 0 HD11 LEU A 116 23.881 5.559 9.640 1.00 3.39 H new ATOM 0 HD12 LEU A 116 22.668 4.480 10.369 1.00 3.39 H new ATOM 0 HD13 LEU A 116 22.579 4.876 8.637 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.210 7.940 8.943 1.00 3.77 H new ATOM 0 HD22 LEU A 116 21.933 7.254 7.911 1.00 3.77 H new ATOM 0 HD23 LEU A 116 21.521 8.460 9.153 1.00 3.77 H new ATOM 556 N THR A 117 21.905 3.853 12.328 1.00 0.28 N ATOM 557 CA THR A 117 22.880 3.629 13.453 1.00 0.13 C ATOM 558 C THR A 117 24.232 4.325 13.230 1.00 0.22 C ATOM 559 O THR A 117 24.594 4.674 12.131 1.00 0.25 O ATOM 560 CB THR A 117 23.120 2.124 13.611 1.00 0.09 C ATOM 561 OG1 THR A 117 23.450 1.563 12.347 1.00 0.18 O ATOM 562 CG2 THR A 117 21.858 1.451 14.156 1.00 0.30 C ATOM 0 H THR A 117 21.827 3.083 11.664 1.00 0.28 H new ATOM 0 HA THR A 117 22.438 4.062 14.350 1.00 0.13 H new ATOM 0 HB THR A 117 23.942 1.962 14.309 1.00 0.09 H new ATOM 0 HG1 THR A 117 23.606 0.601 12.447 1.00 0.18 H new ATOM 0 HG21 THR A 117 22.035 0.381 14.266 1.00 0.30 H new ATOM 0 HG22 THR A 117 21.608 1.879 15.127 1.00 0.30 H new ATOM 0 HG23 THR A 117 21.032 1.613 13.464 1.00 0.30 H new ATOM 570 N ASP A 118 24.982 4.517 14.296 1.00 0.30 N ATOM 571 CA ASP A 118 26.314 5.193 14.193 1.00 0.39 C ATOM 572 C ASP A 118 27.220 4.409 13.228 1.00 0.35 C ATOM 573 O ASP A 118 27.949 4.993 12.451 1.00 0.38 O ATOM 574 CB ASP A 118 26.972 5.261 15.577 1.00 0.47 C ATOM 575 CG ASP A 118 26.267 6.317 16.432 1.00 0.45 C ATOM 576 OD1 ASP A 118 25.446 7.039 15.891 1.00 0.69 O ATOM 577 OD2 ASP A 118 26.562 6.386 17.614 1.00 1.60 O ATOM 0 H ASP A 118 24.722 4.230 15.240 1.00 0.30 H new ATOM 0 HA ASP A 118 26.172 6.205 13.814 1.00 0.39 H new ATOM 0 HB2 ASP A 118 26.917 4.288 16.065 1.00 0.47 H new ATOM 0 HB3 ASP A 118 28.029 5.507 15.476 1.00 0.47 H new ATOM 582 N GLU A 119 27.211 3.095 13.280 1.00 0.29 N ATOM 583 CA GLU A 119 28.116 2.326 12.362 1.00 0.26 C ATOM 584 C GLU A 119 27.664 2.578 10.928 1.00 0.24 C ATOM 585 O GLU A 119 28.447 2.967 10.085 1.00 0.32 O ATOM 586 CB GLU A 119 28.081 0.818 12.684 1.00 0.24 C ATOM 587 CG GLU A 119 29.052 0.501 13.832 1.00 0.29 C ATOM 588 CD GLU A 119 30.492 0.667 13.344 1.00 0.96 C ATOM 589 OE1 GLU A 119 30.700 0.619 12.143 1.00 1.48 O ATOM 590 OE2 GLU A 119 31.363 0.842 14.181 1.00 1.75 O ATOM 0 H GLU A 119 26.631 2.533 13.903 1.00 0.29 H new ATOM 0 HA GLU A 119 29.145 2.661 12.496 1.00 0.26 H new ATOM 0 HB2 GLU A 119 27.069 0.521 12.960 1.00 0.24 H new ATOM 0 HB3 GLU A 119 28.352 0.243 11.799 1.00 0.24 H new ATOM 0 HG2 GLU A 119 28.864 1.166 14.675 1.00 0.29 H new ATOM 0 HG3 GLU A 119 28.892 -0.517 14.187 1.00 0.29 H new ATOM 597 N GLU A 120 26.406 2.390 10.642 1.00 0.22 N ATOM 598 CA GLU A 120 25.923 2.657 9.262 1.00 0.23 C ATOM 599 C GLU A 120 26.386 4.066 8.862 1.00 0.25 C ATOM 600 O GLU A 120 26.877 4.274 7.772 1.00 0.32 O ATOM 601 CB GLU A 120 24.396 2.558 9.238 1.00 0.23 C ATOM 602 CG GLU A 120 23.972 1.090 9.117 1.00 0.24 C ATOM 603 CD GLU A 120 24.281 0.582 7.707 1.00 0.35 C ATOM 604 OE1 GLU A 120 24.415 1.406 6.818 1.00 0.68 O ATOM 605 OE2 GLU A 120 24.377 -0.623 7.541 1.00 0.62 O ATOM 0 H GLU A 120 25.697 2.065 11.300 1.00 0.22 H new ATOM 0 HA GLU A 120 26.325 1.929 8.557 1.00 0.23 H new ATOM 0 HB2 GLU A 120 23.980 2.992 10.147 1.00 0.23 H new ATOM 0 HB3 GLU A 120 23.999 3.131 8.400 1.00 0.23 H new ATOM 0 HG2 GLU A 120 24.499 0.486 9.856 1.00 0.24 H new ATOM 0 HG3 GLU A 120 22.907 0.990 9.325 1.00 0.24 H new ATOM 612 N VAL A 121 26.274 5.034 9.747 1.00 0.19 N ATOM 613 CA VAL A 121 26.759 6.402 9.395 1.00 0.19 C ATOM 614 C VAL A 121 28.249 6.308 9.086 1.00 0.20 C ATOM 615 O VAL A 121 28.727 6.851 8.110 1.00 0.23 O ATOM 616 CB VAL A 121 26.573 7.392 10.562 1.00 0.18 C ATOM 617 CG1 VAL A 121 27.249 8.724 10.207 1.00 0.44 C ATOM 618 CG2 VAL A 121 25.082 7.636 10.828 1.00 0.44 C ATOM 0 H VAL A 121 25.874 4.935 10.680 1.00 0.19 H new ATOM 0 HA VAL A 121 26.185 6.764 8.542 1.00 0.19 H new ATOM 0 HB VAL A 121 27.025 6.969 11.459 1.00 0.18 H new ATOM 0 HG11 VAL A 121 27.120 9.428 11.029 1.00 0.44 H new ATOM 0 HG12 VAL A 121 28.312 8.558 10.035 1.00 0.44 H new ATOM 0 HG13 VAL A 121 26.795 9.133 9.305 1.00 0.44 H new ATOM 0 HG21 VAL A 121 24.970 8.337 11.655 1.00 0.44 H new ATOM 0 HG22 VAL A 121 24.616 8.051 9.934 1.00 0.44 H new ATOM 0 HG23 VAL A 121 24.599 6.693 11.084 1.00 0.44 H new ATOM 628 N ASP A 122 28.990 5.623 9.907 1.00 0.18 N ATOM 629 CA ASP A 122 30.448 5.492 9.665 1.00 0.18 C ATOM 630 C ASP A 122 30.688 4.816 8.304 1.00 0.19 C ATOM 631 O ASP A 122 31.561 5.207 7.555 1.00 0.22 O ATOM 632 CB ASP A 122 31.081 4.651 10.781 1.00 0.21 C ATOM 633 CG ASP A 122 31.100 5.459 12.080 1.00 0.33 C ATOM 634 OD1 ASP A 122 31.002 6.673 12.002 1.00 0.80 O ATOM 635 OD2 ASP A 122 31.212 4.851 13.132 1.00 1.29 O ATOM 0 H ASP A 122 28.645 5.146 10.740 1.00 0.18 H new ATOM 0 HA ASP A 122 30.904 6.482 9.658 1.00 0.18 H new ATOM 0 HB2 ASP A 122 30.516 3.730 10.922 1.00 0.21 H new ATOM 0 HB3 ASP A 122 32.095 4.364 10.504 1.00 0.21 H new ATOM 640 N GLU A 123 29.895 3.827 7.963 1.00 0.18 N ATOM 641 CA GLU A 123 30.052 3.154 6.635 1.00 0.19 C ATOM 642 C GLU A 123 29.708 4.181 5.543 1.00 0.17 C ATOM 643 O GLU A 123 30.382 4.271 4.536 1.00 0.18 O ATOM 644 CB GLU A 123 29.088 1.951 6.549 1.00 0.20 C ATOM 645 CG GLU A 123 29.768 0.687 7.099 1.00 1.72 C ATOM 646 CD GLU A 123 28.788 -0.486 7.040 1.00 2.29 C ATOM 647 OE1 GLU A 123 27.626 -0.248 6.757 1.00 3.19 O ATOM 648 OE2 GLU A 123 29.217 -1.603 7.280 1.00 2.51 O ATOM 0 H GLU A 123 29.146 3.457 8.548 1.00 0.18 H new ATOM 0 HA GLU A 123 31.072 2.792 6.505 1.00 0.19 H new ATOM 0 HB2 GLU A 123 28.181 2.161 7.116 1.00 0.20 H new ATOM 0 HB3 GLU A 123 28.787 1.790 5.514 1.00 0.20 H new ATOM 0 HG2 GLU A 123 30.661 0.459 6.517 1.00 1.72 H new ATOM 0 HG3 GLU A 123 30.092 0.853 8.127 1.00 1.72 H new ATOM 655 N MET A 124 28.686 4.971 5.740 1.00 0.14 N ATOM 656 CA MET A 124 28.336 6.000 4.716 1.00 0.12 C ATOM 657 C MET A 124 29.435 7.056 4.676 1.00 0.09 C ATOM 658 O MET A 124 29.697 7.662 3.656 1.00 0.09 O ATOM 659 CB MET A 124 26.995 6.638 5.062 1.00 0.11 C ATOM 660 CG MET A 124 25.896 5.568 5.069 1.00 0.17 C ATOM 661 SD MET A 124 24.453 6.195 5.963 1.00 1.63 S ATOM 662 CE MET A 124 23.241 5.039 5.279 1.00 1.81 C ATOM 0 H MET A 124 28.081 4.949 6.561 1.00 0.14 H new ATOM 0 HA MET A 124 28.252 5.533 3.735 1.00 0.12 H new ATOM 0 HB2 MET A 124 27.052 7.120 6.038 1.00 0.11 H new ATOM 0 HB3 MET A 124 26.754 7.415 4.337 1.00 0.11 H new ATOM 0 HG2 MET A 124 25.620 5.308 4.047 1.00 0.17 H new ATOM 0 HG3 MET A 124 26.263 4.657 5.542 1.00 0.17 H new ATOM 0 HE1 MET A 124 22.610 4.656 6.081 1.00 1.81 H new ATOM 0 HE2 MET A 124 22.621 5.554 4.545 1.00 1.81 H new ATOM 0 HE3 MET A 124 23.760 4.210 4.798 1.00 1.81 H new ATOM 672 N ILE A 125 30.090 7.270 5.782 1.00 0.09 N ATOM 673 CA ILE A 125 31.183 8.275 5.805 1.00 0.07 C ATOM 674 C ILE A 125 32.435 7.720 5.108 1.00 0.08 C ATOM 675 O ILE A 125 33.101 8.420 4.372 1.00 0.08 O ATOM 676 CB ILE A 125 31.512 8.657 7.260 1.00 0.07 C ATOM 677 CG1 ILE A 125 30.402 9.574 7.801 1.00 0.06 C ATOM 678 CG2 ILE A 125 32.872 9.386 7.329 1.00 0.09 C ATOM 679 CD1 ILE A 125 30.578 9.766 9.310 1.00 0.07 C ATOM 0 H ILE A 125 29.915 6.794 6.667 1.00 0.09 H new ATOM 0 HA ILE A 125 30.854 9.165 5.269 1.00 0.07 H new ATOM 0 HB ILE A 125 31.573 7.752 7.865 1.00 0.07 H new ATOM 0 HG12 ILE A 125 30.437 10.539 7.296 1.00 0.06 H new ATOM 0 HG13 ILE A 125 29.424 9.140 7.592 1.00 0.06 H new ATOM 0 HG21 ILE A 125 33.091 9.650 8.364 1.00 0.09 H new ATOM 0 HG22 ILE A 125 33.656 8.731 6.948 1.00 0.09 H new ATOM 0 HG23 ILE A 125 32.830 10.292 6.725 1.00 0.09 H new ATOM 0 HD11 ILE A 125 29.789 10.416 9.688 1.00 0.07 H new ATOM 0 HD12 ILE A 125 30.521 8.799 9.809 1.00 0.07 H new ATOM 0 HD13 ILE A 125 31.549 10.220 9.508 1.00 0.07 H new ATOM 691 N ARG A 126 32.774 6.483 5.350 1.00 0.13 N ATOM 692 CA ARG A 126 34.001 5.917 4.714 1.00 0.15 C ATOM 693 C ARG A 126 33.838 5.923 3.194 1.00 0.10 C ATOM 694 O ARG A 126 34.790 6.150 2.473 1.00 0.09 O ATOM 695 CB ARG A 126 34.233 4.480 5.217 1.00 0.22 C ATOM 696 CG ARG A 126 34.949 4.499 6.583 1.00 0.47 C ATOM 697 CD ARG A 126 36.467 4.582 6.382 1.00 0.81 C ATOM 698 NE ARG A 126 36.928 3.399 5.603 1.00 1.67 N ATOM 699 CZ ARG A 126 38.114 3.397 5.061 1.00 2.87 C ATOM 700 NH1 ARG A 126 38.894 4.435 5.194 1.00 4.42 N ATOM 701 NH2 ARG A 126 38.520 2.357 4.385 1.00 3.16 N ATOM 0 H ARG A 126 32.260 5.843 5.955 1.00 0.13 H new ATOM 0 HA ARG A 126 34.863 6.527 4.982 1.00 0.15 H new ATOM 0 HB2 ARG A 126 33.279 3.960 5.306 1.00 0.22 H new ATOM 0 HB3 ARG A 126 34.831 3.926 4.493 1.00 0.22 H new ATOM 0 HG2 ARG A 126 34.605 5.350 7.171 1.00 0.47 H new ATOM 0 HG3 ARG A 126 34.698 3.600 7.146 1.00 0.47 H new ATOM 0 HD2 ARG A 126 36.726 5.501 5.856 1.00 0.81 H new ATOM 0 HD3 ARG A 126 36.972 4.615 7.348 1.00 0.81 H new ATOM 0 HE ARG A 126 36.316 2.590 5.494 1.00 1.67 H new ATOM 0 HH11 ARG A 126 38.576 5.248 5.722 1.00 4.42 H new ATOM 0 HH12 ARG A 126 39.822 4.433 4.770 1.00 4.42 H new ATOM 0 HH21 ARG A 126 37.910 1.546 4.281 1.00 3.16 H new ATOM 0 HH22 ARG A 126 39.448 2.355 3.961 1.00 3.16 H new ATOM 715 N GLU A 127 32.661 5.669 2.677 1.00 0.11 N ATOM 716 CA GLU A 127 32.491 5.659 1.198 1.00 0.09 C ATOM 717 C GLU A 127 32.425 7.122 0.698 1.00 0.09 C ATOM 718 O GLU A 127 32.734 7.404 -0.442 1.00 0.12 O ATOM 719 CB GLU A 127 31.199 4.906 0.819 1.00 0.16 C ATOM 720 CG GLU A 127 31.451 3.396 0.875 1.00 0.26 C ATOM 721 CD GLU A 127 30.165 2.648 0.517 1.00 0.81 C ATOM 722 OE1 GLU A 127 29.132 3.291 0.432 1.00 1.95 O ATOM 723 OE2 GLU A 127 30.236 1.443 0.334 1.00 0.98 O ATOM 0 H GLU A 127 31.817 5.470 3.215 1.00 0.11 H new ATOM 0 HA GLU A 127 33.333 5.149 0.731 1.00 0.09 H new ATOM 0 HB2 GLU A 127 30.394 5.176 1.503 1.00 0.16 H new ATOM 0 HB3 GLU A 127 30.878 5.195 -0.182 1.00 0.16 H new ATOM 0 HG2 GLU A 127 32.247 3.124 0.182 1.00 0.26 H new ATOM 0 HG3 GLU A 127 31.785 3.109 1.872 1.00 0.26 H new ATOM 730 N ALA A 128 32.088 8.058 1.555 1.00 0.08 N ATOM 731 CA ALA A 128 32.070 9.489 1.171 1.00 0.11 C ATOM 732 C ALA A 128 33.467 10.051 1.463 1.00 0.11 C ATOM 733 O ALA A 128 34.142 9.547 2.340 1.00 0.09 O ATOM 734 CB ALA A 128 31.046 10.218 2.086 1.00 0.11 C ATOM 0 H ALA A 128 31.821 7.877 2.522 1.00 0.08 H new ATOM 0 HA ALA A 128 31.803 9.621 0.122 1.00 0.11 H new ATOM 0 HB1 ALA A 128 31.013 11.276 1.824 1.00 0.11 H new ATOM 0 HB2 ALA A 128 30.058 9.779 1.948 1.00 0.11 H new ATOM 0 HB3 ALA A 128 31.349 10.111 3.128 1.00 0.11 H new ATOM 740 N ASP A 129 33.928 11.067 0.795 1.00 0.15 N ATOM 741 CA ASP A 129 35.281 11.607 1.107 1.00 0.20 C ATOM 742 C ASP A 129 35.078 12.631 2.201 1.00 0.20 C ATOM 743 O ASP A 129 34.398 13.625 2.043 1.00 0.24 O ATOM 744 CB ASP A 129 35.894 12.250 -0.139 1.00 0.28 C ATOM 745 CG ASP A 129 34.794 12.933 -0.952 1.00 1.08 C ATOM 746 OD1 ASP A 129 33.843 12.258 -1.311 1.00 1.71 O ATOM 747 OD2 ASP A 129 34.920 14.121 -1.201 1.00 1.93 O ATOM 0 H ASP A 129 33.429 11.548 0.047 1.00 0.15 H new ATOM 0 HA ASP A 129 35.966 10.822 1.428 1.00 0.20 H new ATOM 0 HB2 ASP A 129 36.653 12.977 0.150 1.00 0.28 H new ATOM 0 HB3 ASP A 129 36.392 11.493 -0.745 1.00 0.28 H new ATOM 752 N ILE A 130 35.621 12.318 3.344 1.00 0.18 N ATOM 753 CA ILE A 130 35.424 13.188 4.524 1.00 0.19 C ATOM 754 C ILE A 130 36.711 13.428 5.350 1.00 0.30 C ATOM 755 O ILE A 130 37.313 14.479 5.249 1.00 0.45 O ATOM 756 CB ILE A 130 34.281 12.564 5.350 1.00 0.09 C ATOM 757 CG1 ILE A 130 33.068 12.403 4.406 1.00 0.10 C ATOM 758 CG2 ILE A 130 33.965 13.490 6.520 1.00 0.06 C ATOM 759 CD1 ILE A 130 31.776 12.051 5.165 1.00 0.13 C ATOM 0 H ILE A 130 36.195 11.491 3.507 1.00 0.18 H new ATOM 0 HA ILE A 130 35.156 14.193 4.198 1.00 0.19 H new ATOM 0 HB ILE A 130 34.550 11.590 5.757 1.00 0.09 H new ATOM 0 HG12 ILE A 130 32.919 13.328 3.850 1.00 0.10 H new ATOM 0 HG13 ILE A 130 33.281 11.623 3.675 1.00 0.10 H new ATOM 0 HG21 ILE A 130 33.158 13.062 7.115 1.00 0.06 H new ATOM 0 HG22 ILE A 130 34.852 13.606 7.142 1.00 0.06 H new ATOM 0 HG23 ILE A 130 33.659 14.465 6.140 1.00 0.06 H new ATOM 0 HD11 ILE A 130 30.954 11.949 4.456 1.00 0.13 H new ATOM 0 HD12 ILE A 130 31.913 11.111 5.700 1.00 0.13 H new ATOM 0 HD13 ILE A 130 31.545 12.843 5.877 1.00 0.13 H new ATOM 771 N ASP A 131 37.145 12.497 6.160 1.00 0.31 N ATOM 772 CA ASP A 131 38.382 12.757 6.944 1.00 0.41 C ATOM 773 C ASP A 131 39.512 12.514 5.966 1.00 0.65 C ATOM 774 O ASP A 131 39.750 11.428 5.475 1.00 0.73 O ATOM 775 CB ASP A 131 38.575 11.847 8.161 1.00 0.32 C ATOM 776 CG ASP A 131 39.445 12.559 9.203 1.00 0.39 C ATOM 777 OD1 ASP A 131 39.196 13.726 9.457 1.00 1.08 O ATOM 778 OD2 ASP A 131 40.345 11.924 9.729 1.00 1.15 O ATOM 0 H ASP A 131 36.706 11.588 6.309 1.00 0.31 H new ATOM 0 HA ASP A 131 38.338 13.766 7.355 1.00 0.41 H new ATOM 0 HB2 ASP A 131 37.608 11.591 8.594 1.00 0.32 H new ATOM 0 HB3 ASP A 131 39.046 10.912 7.857 1.00 0.32 H new ATOM 783 N GLY A 132 40.145 13.554 5.676 1.00 0.76 N ATOM 784 CA GLY A 132 41.257 13.588 4.700 1.00 1.00 C ATOM 785 C GLY A 132 41.127 14.888 3.906 1.00 0.97 C ATOM 786 O GLY A 132 41.969 15.239 3.103 1.00 1.15 O ATOM 0 H GLY A 132 39.941 14.462 6.093 1.00 0.76 H new ATOM 0 HA2 GLY A 132 42.219 13.545 5.212 1.00 1.00 H new ATOM 0 HA3 GLY A 132 41.211 12.726 4.035 1.00 1.00 H new ATOM 790 N ASP A 133 40.032 15.592 4.122 1.00 0.75 N ATOM 791 CA ASP A 133 39.743 16.868 3.400 1.00 0.73 C ATOM 792 C ASP A 133 39.099 17.918 4.343 1.00 0.44 C ATOM 793 O ASP A 133 39.381 19.095 4.231 1.00 0.36 O ATOM 794 CB ASP A 133 38.755 16.564 2.271 1.00 0.86 C ATOM 795 CG ASP A 133 39.456 15.746 1.184 1.00 1.64 C ATOM 796 OD1 ASP A 133 40.675 15.780 1.137 1.00 2.01 O ATOM 797 OD2 ASP A 133 38.762 15.098 0.418 1.00 2.49 O ATOM 0 H ASP A 133 39.310 15.320 4.790 1.00 0.75 H new ATOM 0 HA ASP A 133 40.680 17.274 3.018 1.00 0.73 H new ATOM 0 HB2 ASP A 133 37.900 16.012 2.661 1.00 0.86 H new ATOM 0 HB3 ASP A 133 38.370 17.493 1.850 1.00 0.86 H new ATOM 802 N GLY A 134 38.303 17.509 5.317 1.00 0.31 N ATOM 803 CA GLY A 134 37.734 18.500 6.308 1.00 0.06 C ATOM 804 C GLY A 134 36.243 18.821 6.075 1.00 0.07 C ATOM 805 O GLY A 134 35.465 18.726 7.004 1.00 0.14 O ATOM 0 H GLY A 134 38.024 16.540 5.468 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.859 18.105 7.316 1.00 0.06 H new ATOM 0 HA3 GLY A 134 38.309 19.425 6.255 1.00 0.06 H new ATOM 809 N GLN A 135 35.827 19.238 4.897 1.00 0.08 N ATOM 810 CA GLN A 135 34.370 19.603 4.702 1.00 0.14 C ATOM 811 C GLN A 135 33.698 18.709 3.650 1.00 0.15 C ATOM 812 O GLN A 135 34.296 18.354 2.653 1.00 0.19 O ATOM 813 CB GLN A 135 34.276 21.062 4.242 1.00 0.20 C ATOM 814 CG GLN A 135 35.102 21.955 5.174 1.00 0.36 C ATOM 815 CD GLN A 135 34.693 23.418 4.979 1.00 0.49 C ATOM 816 OE1 GLN A 135 34.169 23.781 3.945 1.00 0.61 O ATOM 817 NE2 GLN A 135 34.913 24.279 5.935 1.00 1.71 N ATOM 0 H GLN A 135 36.417 19.342 4.072 1.00 0.08 H new ATOM 0 HA GLN A 135 33.856 19.460 5.653 1.00 0.14 H new ATOM 0 HB2 GLN A 135 34.640 21.154 3.219 1.00 0.20 H new ATOM 0 HB3 GLN A 135 33.235 21.386 4.241 1.00 0.20 H new ATOM 0 HG2 GLN A 135 34.946 21.658 6.211 1.00 0.36 H new ATOM 0 HG3 GLN A 135 36.165 21.833 4.964 1.00 0.36 H new ATOM 0 HE21 GLN A 135 35.353 23.975 6.804 1.00 1.71 H new ATOM 0 HE22 GLN A 135 34.645 25.256 5.813 1.00 1.71 H new ATOM 826 N VAL A 136 32.460 18.339 3.874 1.00 0.20 N ATOM 827 CA VAL A 136 31.732 17.454 2.899 1.00 0.21 C ATOM 828 C VAL A 136 30.534 18.195 2.317 1.00 0.30 C ATOM 829 O VAL A 136 29.860 18.937 3.003 1.00 0.35 O ATOM 830 CB VAL A 136 31.227 16.186 3.612 1.00 0.14 C ATOM 831 CG1 VAL A 136 31.044 15.034 2.609 1.00 0.12 C ATOM 832 CG2 VAL A 136 32.229 15.760 4.683 1.00 0.09 C ATOM 0 H VAL A 136 31.917 18.611 4.693 1.00 0.20 H new ATOM 0 HA VAL A 136 32.422 17.179 2.101 1.00 0.21 H new ATOM 0 HB VAL A 136 30.265 16.413 4.072 1.00 0.14 H new ATOM 0 HG11 VAL A 136 30.687 14.148 3.134 1.00 0.12 H new ATOM 0 HG12 VAL A 136 30.317 15.324 1.850 1.00 0.12 H new ATOM 0 HG13 VAL A 136 31.998 14.812 2.131 1.00 0.12 H new ATOM 0 HG21 VAL A 136 31.866 14.862 5.184 1.00 0.09 H new ATOM 0 HG22 VAL A 136 33.192 15.552 4.218 1.00 0.09 H new ATOM 0 HG23 VAL A 136 32.344 16.561 5.413 1.00 0.09 H new ATOM 842 N ASN A 137 30.220 17.952 1.077 1.00 0.35 N ATOM 843 CA ASN A 137 29.034 18.582 0.494 1.00 0.46 C ATOM 844 C ASN A 137 27.817 17.772 0.940 1.00 0.46 C ATOM 845 O ASN A 137 27.630 16.639 0.544 1.00 0.77 O ATOM 846 CB ASN A 137 29.143 18.578 -1.021 1.00 0.55 C ATOM 847 CG ASN A 137 29.776 17.266 -1.490 1.00 1.43 C ATOM 848 OD1 ASN A 137 29.716 16.215 -0.719 1.00 1.43 O flip ATOM 849 ND2 ASN A 137 30.332 17.198 -2.568 1.00 2.45 N flip ATOM 0 H ASN A 137 30.743 17.341 0.450 1.00 0.35 H new ATOM 0 HA ASN A 137 28.942 19.617 0.824 1.00 0.46 H new ATOM 0 HB2 ASN A 137 28.155 18.696 -1.466 1.00 0.55 H new ATOM 0 HB3 ASN A 137 29.746 19.423 -1.354 1.00 0.55 H new ATOM 0 HD21 ASN A 137 30.379 18.020 -3.170 1.00 2.45 H new ATOM 0 HD22 ASN A 137 30.752 16.319 -2.871 1.00 2.45 H new ATOM 856 N TYR A 138 27.045 18.313 1.817 1.00 0.42 N ATOM 857 CA TYR A 138 25.887 17.568 2.381 1.00 0.38 C ATOM 858 C TYR A 138 24.899 17.130 1.301 1.00 0.37 C ATOM 859 O TYR A 138 24.094 16.252 1.526 1.00 0.31 O ATOM 860 CB TYR A 138 25.169 18.447 3.416 1.00 0.43 C ATOM 861 CG TYR A 138 24.680 19.721 2.766 1.00 0.33 C ATOM 862 CD1 TYR A 138 23.477 19.722 2.060 1.00 1.03 C ATOM 863 CD2 TYR A 138 25.433 20.896 2.860 1.00 0.99 C ATOM 864 CE1 TYR A 138 23.017 20.891 1.451 1.00 0.86 C ATOM 865 CE2 TYR A 138 24.981 22.066 2.249 1.00 1.16 C ATOM 866 CZ TYR A 138 23.770 22.068 1.544 1.00 0.40 C ATOM 867 OH TYR A 138 23.324 23.225 0.938 1.00 0.53 O ATOM 0 H TYR A 138 27.162 19.259 2.180 1.00 0.42 H new ATOM 0 HA TYR A 138 26.273 16.665 2.854 1.00 0.38 H new ATOM 0 HB2 TYR A 138 24.328 17.903 3.846 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.847 18.685 4.236 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.898 18.813 1.984 1.00 1.03 H new ATOM 0 HD2 TYR A 138 26.365 20.898 3.406 1.00 0.99 H new ATOM 0 HE1 TYR A 138 22.083 20.888 0.909 1.00 0.86 H new ATOM 0 HE2 TYR A 138 25.565 22.972 2.320 1.00 1.16 H new ATOM 0 HH TYR A 138 23.965 23.948 1.101 1.00 0.53 H new ATOM 877 N GLU A 139 24.912 17.732 0.151 1.00 0.47 N ATOM 878 CA GLU A 139 23.921 17.331 -0.875 1.00 0.48 C ATOM 879 C GLU A 139 24.051 15.837 -1.236 1.00 0.39 C ATOM 880 O GLU A 139 23.058 15.143 -1.326 1.00 0.35 O ATOM 881 CB GLU A 139 24.096 18.205 -2.127 1.00 0.52 C ATOM 882 CG GLU A 139 22.778 18.266 -2.895 1.00 1.36 C ATOM 883 CD GLU A 139 22.956 19.101 -4.165 1.00 1.39 C ATOM 884 OE1 GLU A 139 24.001 19.715 -4.305 1.00 0.77 O ATOM 885 OE2 GLU A 139 22.044 19.114 -4.974 1.00 2.90 O ATOM 0 H GLU A 139 25.556 18.474 -0.121 1.00 0.47 H new ATOM 0 HA GLU A 139 22.922 17.480 -0.465 1.00 0.48 H new ATOM 0 HB2 GLU A 139 24.409 19.209 -1.841 1.00 0.52 H new ATOM 0 HB3 GLU A 139 24.881 17.795 -2.763 1.00 0.52 H new ATOM 0 HG2 GLU A 139 22.450 17.259 -3.154 1.00 1.36 H new ATOM 0 HG3 GLU A 139 22.001 18.703 -2.268 1.00 1.36 H new ATOM 892 N GLU A 140 25.240 15.317 -1.454 1.00 0.40 N ATOM 893 CA GLU A 140 25.365 13.867 -1.814 1.00 0.34 C ATOM 894 C GLU A 140 24.811 12.999 -0.679 1.00 0.33 C ATOM 895 O GLU A 140 24.183 11.987 -0.915 1.00 0.31 O ATOM 896 CB GLU A 140 26.837 13.519 -2.052 1.00 0.37 C ATOM 897 CG GLU A 140 27.327 14.215 -3.323 1.00 1.00 C ATOM 898 CD GLU A 140 26.660 13.581 -4.545 1.00 1.49 C ATOM 899 OE1 GLU A 140 26.187 12.462 -4.423 1.00 1.46 O ATOM 900 OE2 GLU A 140 26.628 14.225 -5.580 1.00 2.77 O ATOM 0 H GLU A 140 26.120 15.830 -1.399 1.00 0.40 H new ATOM 0 HA GLU A 140 24.796 13.676 -2.724 1.00 0.34 H new ATOM 0 HB2 GLU A 140 27.438 13.832 -1.198 1.00 0.37 H new ATOM 0 HB3 GLU A 140 26.956 12.440 -2.147 1.00 0.37 H new ATOM 0 HG2 GLU A 140 27.094 15.279 -3.280 1.00 1.00 H new ATOM 0 HG3 GLU A 140 28.411 14.129 -3.402 1.00 1.00 H new ATOM 907 N PHE A 141 25.027 13.388 0.552 1.00 0.36 N ATOM 908 CA PHE A 141 24.491 12.576 1.688 1.00 0.36 C ATOM 909 C PHE A 141 22.956 12.688 1.677 1.00 0.36 C ATOM 910 O PHE A 141 22.256 11.758 2.021 1.00 0.38 O ATOM 911 CB PHE A 141 25.087 13.082 3.030 1.00 0.37 C ATOM 912 CG PHE A 141 26.105 12.090 3.587 1.00 0.28 C ATOM 913 CD1 PHE A 141 25.663 10.969 4.305 1.00 0.35 C ATOM 914 CD2 PHE A 141 27.486 12.298 3.405 1.00 0.13 C ATOM 915 CE1 PHE A 141 26.594 10.065 4.841 1.00 0.27 C ATOM 916 CE2 PHE A 141 28.407 11.382 3.943 1.00 0.04 C ATOM 917 CZ PHE A 141 27.958 10.278 4.657 1.00 0.12 C ATOM 0 H PHE A 141 25.546 14.224 0.819 1.00 0.36 H new ATOM 0 HA PHE A 141 24.775 11.529 1.580 1.00 0.36 H new ATOM 0 HB2 PHE A 141 25.564 14.050 2.878 1.00 0.37 H new ATOM 0 HB3 PHE A 141 24.286 13.231 3.754 1.00 0.37 H new ATOM 0 HD1 PHE A 141 24.605 10.801 4.446 1.00 0.35 H new ATOM 0 HD2 PHE A 141 27.836 13.158 2.854 1.00 0.13 H new ATOM 0 HE1 PHE A 141 26.252 9.204 5.396 1.00 0.27 H new ATOM 0 HE2 PHE A 141 29.466 11.537 3.801 1.00 0.04 H new ATOM 0 HZ PHE A 141 28.671 9.581 5.072 1.00 0.12 H new ATOM 927 N VAL A 142 22.430 13.815 1.269 1.00 0.35 N ATOM 928 CA VAL A 142 20.947 13.980 1.223 1.00 0.35 C ATOM 929 C VAL A 142 20.361 13.095 0.118 1.00 0.34 C ATOM 930 O VAL A 142 19.347 12.447 0.284 1.00 0.35 O ATOM 931 CB VAL A 142 20.608 15.446 0.909 1.00 0.36 C ATOM 932 CG1 VAL A 142 19.123 15.586 0.534 1.00 0.40 C ATOM 933 CG2 VAL A 142 20.882 16.286 2.144 1.00 0.31 C ATOM 0 H VAL A 142 22.965 14.629 0.966 1.00 0.35 H new ATOM 0 HA VAL A 142 20.526 13.694 2.187 1.00 0.35 H new ATOM 0 HB VAL A 142 21.219 15.781 0.071 1.00 0.36 H new ATOM 0 HG11 VAL A 142 18.900 16.630 0.315 1.00 0.40 H new ATOM 0 HG12 VAL A 142 18.911 14.977 -0.345 1.00 0.40 H new ATOM 0 HG13 VAL A 142 18.504 15.250 1.366 1.00 0.40 H new ATOM 0 HG21 VAL A 142 20.645 17.329 1.934 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.264 15.932 2.969 1.00 0.31 H new ATOM 0 HG23 VAL A 142 21.934 16.200 2.416 1.00 0.31 H new ATOM 943 N GLN A 143 21.004 13.093 -1.021 1.00 0.31 N ATOM 944 CA GLN A 143 20.518 12.289 -2.175 1.00 0.27 C ATOM 945 C GLN A 143 20.535 10.793 -1.834 1.00 0.30 C ATOM 946 O GLN A 143 19.642 10.054 -2.200 1.00 0.31 O ATOM 947 CB GLN A 143 21.445 12.530 -3.372 1.00 0.25 C ATOM 948 CG GLN A 143 21.266 13.963 -3.882 1.00 0.22 C ATOM 949 CD GLN A 143 22.226 14.214 -5.049 1.00 0.40 C ATOM 950 OE1 GLN A 143 23.228 13.539 -5.183 1.00 0.82 O ATOM 951 NE2 GLN A 143 21.962 15.164 -5.906 1.00 1.57 N ATOM 0 H GLN A 143 21.857 13.623 -1.200 1.00 0.31 H new ATOM 0 HA GLN A 143 19.497 12.590 -2.410 1.00 0.27 H new ATOM 0 HB2 GLN A 143 22.482 12.364 -3.080 1.00 0.25 H new ATOM 0 HB3 GLN A 143 21.220 11.820 -4.168 1.00 0.25 H new ATOM 0 HG2 GLN A 143 20.237 14.120 -4.204 1.00 0.22 H new ATOM 0 HG3 GLN A 143 21.460 14.673 -3.078 1.00 0.22 H new ATOM 0 HE21 GLN A 143 21.122 15.732 -5.795 1.00 1.57 H new ATOM 0 HE22 GLN A 143 22.596 15.338 -6.686 1.00 1.57 H new ATOM 960 N MET A 144 21.556 10.336 -1.154 1.00 0.32 N ATOM 961 CA MET A 144 21.644 8.882 -0.812 1.00 0.34 C ATOM 962 C MET A 144 20.552 8.520 0.207 1.00 0.34 C ATOM 963 O MET A 144 19.971 7.453 0.146 1.00 0.38 O ATOM 964 CB MET A 144 23.035 8.562 -0.231 1.00 0.33 C ATOM 965 CG MET A 144 24.042 8.310 -1.363 1.00 0.35 C ATOM 966 SD MET A 144 25.623 7.784 -0.655 1.00 0.27 S ATOM 967 CE MET A 144 25.993 9.308 0.249 1.00 0.79 C ATOM 0 H MET A 144 22.333 10.906 -0.820 1.00 0.32 H new ATOM 0 HA MET A 144 21.495 8.293 -1.717 1.00 0.34 H new ATOM 0 HB2 MET A 144 23.376 9.390 0.390 1.00 0.33 H new ATOM 0 HB3 MET A 144 22.974 7.684 0.413 1.00 0.33 H new ATOM 0 HG2 MET A 144 23.661 7.545 -2.040 1.00 0.35 H new ATOM 0 HG3 MET A 144 24.178 9.217 -1.952 1.00 0.35 H new ATOM 0 HE1 MET A 144 27.057 9.343 0.482 1.00 0.79 H new ATOM 0 HE2 MET A 144 25.727 10.169 -0.365 1.00 0.79 H new ATOM 0 HE3 MET A 144 25.418 9.331 1.174 1.00 0.79 H new ATOM 977 N MET A 145 20.273 9.382 1.148 1.00 0.31 N ATOM 978 CA MET A 145 19.229 9.054 2.162 1.00 0.31 C ATOM 979 C MET A 145 17.843 9.070 1.515 1.00 0.35 C ATOM 980 O MET A 145 16.960 8.340 1.922 1.00 0.36 O ATOM 981 CB MET A 145 19.275 10.058 3.330 1.00 0.29 C ATOM 982 CG MET A 145 20.583 9.896 4.141 1.00 0.26 C ATOM 983 SD MET A 145 20.230 10.072 5.909 1.00 0.24 S ATOM 984 CE MET A 145 19.996 11.865 5.900 1.00 0.19 C ATOM 0 H MET A 145 20.719 10.293 1.258 1.00 0.31 H new ATOM 0 HA MET A 145 19.429 8.056 2.552 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.204 11.075 2.944 1.00 0.29 H new ATOM 0 HB3 MET A 145 18.416 9.904 3.982 1.00 0.29 H new ATOM 0 HG2 MET A 145 21.026 8.920 3.944 1.00 0.26 H new ATOM 0 HG3 MET A 145 21.311 10.645 3.829 1.00 0.26 H new ATOM 0 HE1 MET A 145 19.676 12.195 6.888 1.00 0.19 H new ATOM 0 HE2 MET A 145 20.935 12.353 5.641 1.00 0.19 H new ATOM 0 HE3 MET A 145 19.235 12.129 5.166 1.00 0.19 H new ATOM 994 N THR A 146 17.625 9.889 0.519 1.00 0.40 N ATOM 995 CA THR A 146 16.285 9.926 -0.114 1.00 0.46 C ATOM 996 C THR A 146 16.074 8.647 -0.935 1.00 0.56 C ATOM 997 O THR A 146 15.034 8.021 -0.891 1.00 0.82 O ATOM 998 CB THR A 146 16.215 11.188 -1.002 1.00 0.40 C ATOM 999 OG1 THR A 146 17.505 11.781 -1.060 1.00 0.52 O ATOM 1000 CG2 THR A 146 15.229 12.204 -0.419 1.00 0.42 C ATOM 0 H THR A 146 18.315 10.527 0.123 1.00 0.40 H new ATOM 0 HA THR A 146 15.494 9.972 0.635 1.00 0.46 H new ATOM 0 HB THR A 146 15.878 10.901 -1.998 1.00 0.40 H new ATOM 0 HG1 THR A 146 17.686 12.253 -0.220 1.00 0.52 H new ATOM 0 HG21 THR A 146 15.194 13.086 -1.059 1.00 0.42 H new ATOM 0 HG22 THR A 146 14.237 11.757 -0.363 1.00 0.42 H new ATOM 0 HG23 THR A 146 15.553 12.494 0.580 1.00 0.42 H new ATOM 1008 N ALA A 147 17.068 8.274 -1.675 1.00 0.46 N ATOM 1009 CA ALA A 147 16.992 7.049 -2.520 1.00 0.53 C ATOM 1010 C ALA A 147 16.747 5.816 -1.664 1.00 0.74 C ATOM 1011 O ALA A 147 16.064 4.887 -2.047 1.00 1.28 O ATOM 1012 CB ALA A 147 18.325 6.873 -3.249 1.00 1.25 C ATOM 0 H ALA A 147 17.954 8.775 -1.735 1.00 0.46 H new ATOM 0 HA ALA A 147 16.169 7.161 -3.226 1.00 0.53 H new ATOM 0 HB1 ALA A 147 18.284 5.979 -3.872 1.00 1.25 H new ATOM 0 HB2 ALA A 147 18.514 7.744 -3.876 1.00 1.25 H new ATOM 0 HB3 ALA A 147 19.128 6.770 -2.519 1.00 1.25 H new ATOM 1018 N LYS A 148 17.319 5.819 -0.505 1.00 0.73 N ATOM 1019 CA LYS A 148 17.166 4.665 0.429 1.00 1.42 C ATOM 1020 C LYS A 148 15.877 4.831 1.236 1.00 1.99 C ATOM 1021 CB LYS A 148 18.362 4.615 1.385 1.00 1.41 C ATOM 1022 CG LYS A 148 19.618 4.203 0.615 1.00 1.57 C ATOM 1023 CD LYS A 148 20.854 4.405 1.499 1.00 0.54 C ATOM 1024 CE LYS A 148 20.807 3.444 2.693 1.00 1.53 C ATOM 1025 NZ LYS A 148 22.173 3.314 3.276 1.00 2.26 N ATOM 0 H LYS A 148 17.898 6.581 -0.151 1.00 0.73 H new ATOM 0 HA LYS A 148 17.122 3.739 -0.144 1.00 1.42 H new ATOM 0 HB2 LYS A 148 18.511 5.590 1.848 1.00 1.41 H new ATOM 0 HB3 LYS A 148 18.168 3.906 2.190 1.00 1.41 H new ATOM 0 HG2 LYS A 148 19.544 3.159 0.310 1.00 1.57 H new ATOM 0 HG3 LYS A 148 19.709 4.795 -0.295 1.00 1.57 H new ATOM 0 HD2 LYS A 148 21.760 4.232 0.918 1.00 0.54 H new ATOM 0 HD3 LYS A 148 20.894 5.435 1.852 1.00 0.54 H new ATOM 0 HE2 LYS A 148 20.112 3.815 3.446 1.00 1.53 H new ATOM 0 HE3 LYS A 148 20.441 2.468 2.375 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 22.099 3.156 4.301 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 22.663 2.509 2.836 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 22.711 4.186 3.098 1.00 2.26 H new