USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 567 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 94 THR OG1 : rot 165:sc= -3.76! USER MOD Set 1.2: A 98 LYS NZ :NH3+ 172:sc= -0.325 (180deg=-0.355) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.82) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 51:sc= 0.595 USER MOD Single : A 43 ASN : amide:sc=-0.00514 K(o=-0.0051,f=-0.74) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -32:sc= 0.0808 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0486 USER MOD Single : A 50 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= 1.04 K(o=1,f=-6.2!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 172:sc= -0.288 (180deg=-0.454) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 164:sc= -0.0281 (180deg=-0.268) USER MOD Single : A 73 MET CE :methyl 176:sc= -4.74! (180deg=-4.85!) USER MOD Single : A 74 ASN : amide:sc= -0.592! X(o=-0.59!,f=-0.24) USER MOD Single : A 76 TYR OH : rot -152:sc= 1.28 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 131:sc= -0.244 (180deg=-1.14) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 ASN :FLIP amide:sc= -0.435 F(o=-1.4,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 27 17.663 3.360 2.741 1.00 1.84 N ATOM 34 CA GLU A 27 16.927 4.197 1.803 1.00 1.64 C ATOM 35 C GLU A 27 16.844 3.578 0.411 1.00 1.38 C ATOM 36 O GLU A 27 15.997 3.970 -0.389 1.00 1.18 O ATOM 37 CB GLU A 27 17.553 5.581 1.725 1.00 1.82 C ATOM 38 CG GLU A 27 19.023 5.538 1.405 1.00 2.09 C ATOM 39 CD GLU A 27 19.638 6.911 1.309 1.00 2.19 C ATOM 40 OE1 GLU A 27 19.628 7.495 0.210 1.00 2.50 O ATOM 41 OE2 GLU A 27 20.128 7.422 2.336 1.00 2.66 O ATOM 0 HA GLU A 27 15.908 4.280 2.181 1.00 1.64 H new ATOM 0 HB2 GLU A 27 17.037 6.166 0.964 1.00 1.82 H new ATOM 0 HB3 GLU A 27 17.407 6.095 2.675 1.00 1.82 H new ATOM 0 HG2 GLU A 27 19.541 4.965 2.174 1.00 2.09 H new ATOM 0 HG3 GLU A 27 19.170 5.012 0.462 1.00 2.09 H new ATOM 48 N GLU A 28 17.708 2.614 0.120 1.00 1.45 N ATOM 49 CA GLU A 28 17.670 1.930 -1.169 1.00 1.33 C ATOM 50 C GLU A 28 16.331 1.216 -1.357 1.00 1.15 C ATOM 51 O GLU A 28 15.703 1.323 -2.410 1.00 1.01 O ATOM 52 CB GLU A 28 18.842 0.950 -1.298 1.00 1.59 C ATOM 53 CG GLU A 28 18.964 -0.029 -0.141 1.00 1.83 C ATOM 54 CD GLU A 28 20.163 -0.941 -0.285 1.00 2.29 C ATOM 55 OE1 GLU A 28 21.266 -0.560 0.161 1.00 2.57 O ATOM 56 OE2 GLU A 28 20.007 -2.044 -0.842 1.00 2.53 O ATOM 0 H GLU A 28 18.439 2.289 0.753 1.00 1.45 H new ATOM 0 HA GLU A 28 17.770 2.675 -1.959 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.731 0.388 -2.225 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.769 1.518 -1.379 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.042 0.525 0.794 1.00 1.83 H new ATOM 0 HG3 GLU A 28 18.057 -0.631 -0.080 1.00 1.83 H new ATOM 63 N GLN A 29 15.885 0.517 -0.316 1.00 1.23 N ATOM 64 CA GLN A 29 14.583 -0.130 -0.326 1.00 1.11 C ATOM 65 C GLN A 29 13.478 0.901 -0.490 1.00 0.88 C ATOM 66 O GLN A 29 12.486 0.666 -1.180 1.00 0.73 O ATOM 67 CB GLN A 29 14.376 -0.913 0.967 1.00 1.29 C ATOM 68 CG GLN A 29 15.472 -1.931 1.222 1.00 1.88 C ATOM 69 CD GLN A 29 15.055 -3.005 2.205 1.00 2.64 C ATOM 70 OE1 GLN A 29 14.488 -4.025 1.821 1.00 3.15 O ATOM 71 NE2 GLN A 29 15.357 -2.801 3.476 1.00 3.30 N ATOM 0 H GLN A 29 16.412 0.386 0.547 1.00 1.23 H new ATOM 0 HA GLN A 29 14.546 -0.819 -1.170 1.00 1.11 H new ATOM 0 HB2 GLN A 29 14.332 -0.217 1.804 1.00 1.29 H new ATOM 0 HB3 GLN A 29 13.414 -1.424 0.926 1.00 1.29 H new ATOM 0 HG2 GLN A 29 15.755 -2.398 0.279 1.00 1.88 H new ATOM 0 HG3 GLN A 29 16.356 -1.419 1.603 1.00 1.88 H new ATOM 0 HE21 GLN A 29 15.828 -1.941 3.757 1.00 3.30 H new ATOM 0 HE22 GLN A 29 15.119 -3.504 4.176 1.00 3.30 H new ATOM 80 N LYS A 30 13.675 2.054 0.140 1.00 0.95 N ATOM 81 CA LYS A 30 12.719 3.149 0.061 1.00 0.92 C ATOM 82 C LYS A 30 12.552 3.600 -1.378 1.00 0.75 C ATOM 83 O LYS A 30 11.439 3.733 -1.862 1.00 0.72 O ATOM 84 CB LYS A 30 13.200 4.339 0.886 1.00 1.20 C ATOM 85 CG LYS A 30 13.720 3.958 2.252 1.00 1.50 C ATOM 86 CD LYS A 30 12.638 3.943 3.312 1.00 1.83 C ATOM 87 CE LYS A 30 12.300 5.357 3.759 1.00 1.97 C ATOM 88 NZ LYS A 30 11.513 5.376 5.018 1.00 2.57 N ATOM 0 H LYS A 30 14.494 2.254 0.714 1.00 0.95 H new ATOM 0 HA LYS A 30 11.767 2.790 0.452 1.00 0.92 H new ATOM 0 HB2 LYS A 30 13.988 4.856 0.338 1.00 1.20 H new ATOM 0 HB3 LYS A 30 12.378 5.045 1.003 1.00 1.20 H new ATOM 0 HG2 LYS A 30 14.182 2.972 2.197 1.00 1.50 H new ATOM 0 HG3 LYS A 30 14.500 4.660 2.547 1.00 1.50 H new ATOM 0 HD2 LYS A 30 11.745 3.458 2.919 1.00 1.83 H new ATOM 0 HD3 LYS A 30 12.970 3.356 4.168 1.00 1.83 H new ATOM 0 HE2 LYS A 30 13.222 5.921 3.901 1.00 1.97 H new ATOM 0 HE3 LYS A 30 11.736 5.859 2.973 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 11.306 6.360 5.283 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 10.621 4.861 4.877 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 12.060 4.921 5.776 1.00 2.57 H new ATOM 102 N GLN A 31 13.681 3.831 -2.043 1.00 0.77 N ATOM 103 CA GLN A 31 13.699 4.349 -3.410 1.00 0.75 C ATOM 104 C GLN A 31 12.764 3.569 -4.328 1.00 0.64 C ATOM 105 O GLN A 31 11.888 4.153 -4.964 1.00 0.75 O ATOM 106 CB GLN A 31 15.119 4.312 -3.979 1.00 0.87 C ATOM 107 CG GLN A 31 16.117 5.156 -3.203 1.00 1.12 C ATOM 108 CD GLN A 31 15.698 6.608 -3.088 1.00 1.93 C ATOM 109 OE1 GLN A 31 15.005 7.142 -3.956 1.00 2.61 O ATOM 110 NE2 GLN A 31 16.127 7.261 -2.023 1.00 2.55 N ATOM 0 H GLN A 31 14.608 3.665 -1.651 1.00 0.77 H new ATOM 0 HA GLN A 31 13.349 5.380 -3.365 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.467 3.279 -3.995 1.00 0.87 H new ATOM 0 HB3 GLN A 31 15.094 4.656 -5.013 1.00 0.87 H new ATOM 0 HG2 GLN A 31 16.239 4.738 -2.204 1.00 1.12 H new ATOM 0 HG3 GLN A 31 17.089 5.101 -3.692 1.00 1.12 H new ATOM 0 HE21 GLN A 31 16.699 6.782 -1.327 1.00 2.55 H new ATOM 0 HE22 GLN A 31 15.886 8.244 -1.896 1.00 2.55 H new ATOM 119 N GLU A 32 12.946 2.256 -4.379 1.00 0.58 N ATOM 120 CA GLU A 32 12.133 1.397 -5.236 1.00 0.62 C ATOM 121 C GLU A 32 10.666 1.447 -4.814 1.00 0.56 C ATOM 122 O GLU A 32 9.756 1.515 -5.645 1.00 0.62 O ATOM 123 CB GLU A 32 12.636 -0.044 -5.159 1.00 0.77 C ATOM 124 CG GLU A 32 14.106 -0.202 -5.499 1.00 1.09 C ATOM 125 CD GLU A 32 14.574 -1.634 -5.369 1.00 1.90 C ATOM 126 OE1 GLU A 32 14.942 -2.047 -4.251 1.00 2.77 O ATOM 127 OE2 GLU A 32 14.580 -2.358 -6.386 1.00 2.03 O ATOM 0 H GLU A 32 13.652 1.759 -3.835 1.00 0.58 H new ATOM 0 HA GLU A 32 12.217 1.758 -6.261 1.00 0.62 H new ATOM 0 HB2 GLU A 32 12.463 -0.425 -4.153 1.00 0.77 H new ATOM 0 HB3 GLU A 32 12.048 -0.660 -5.839 1.00 0.77 H new ATOM 0 HG2 GLU A 32 14.280 0.144 -6.518 1.00 1.09 H new ATOM 0 HG3 GLU A 32 14.699 0.433 -4.841 1.00 1.09 H new ATOM 134 N ILE A 33 10.450 1.430 -3.512 1.00 0.51 N ATOM 135 CA ILE A 33 9.111 1.386 -2.956 1.00 0.51 C ATOM 136 C ILE A 33 8.364 2.707 -3.147 1.00 0.50 C ATOM 137 O ILE A 33 7.200 2.714 -3.543 1.00 0.54 O ATOM 138 CB ILE A 33 9.163 0.992 -1.461 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.518 -0.494 -1.340 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.851 1.300 -0.752 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.519 -1.008 0.078 1.00 0.68 C ATOM 0 H ILE A 33 11.193 1.446 -2.814 1.00 0.51 H new ATOM 0 HA ILE A 33 8.553 0.625 -3.502 1.00 0.51 H new ATOM 0 HB ILE A 33 9.934 1.587 -0.971 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.808 -1.076 -1.927 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.503 -0.659 -1.777 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.927 1.009 0.296 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.644 2.368 -0.818 1.00 0.55 H new ATOM 0 HG23 ILE A 33 7.042 0.743 -1.225 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.779 -2.066 0.081 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.250 -0.453 0.666 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.528 -0.877 0.513 1.00 0.68 H new ATOM 153 N LYS A 34 9.022 3.831 -2.901 1.00 0.53 N ATOM 154 CA LYS A 34 8.322 5.098 -2.946 1.00 0.60 C ATOM 155 C LYS A 34 8.380 5.772 -4.304 1.00 0.54 C ATOM 156 O LYS A 34 7.718 6.789 -4.508 1.00 0.59 O ATOM 157 CB LYS A 34 8.775 6.050 -1.866 1.00 0.76 C ATOM 158 CG LYS A 34 10.225 6.441 -1.909 1.00 1.13 C ATOM 159 CD LYS A 34 10.458 7.402 -0.787 1.00 1.13 C ATOM 160 CE LYS A 34 11.902 7.411 -0.308 1.00 1.48 C ATOM 161 NZ LYS A 34 12.164 8.537 0.628 1.00 1.85 N ATOM 0 H LYS A 34 10.015 3.889 -2.674 1.00 0.53 H new ATOM 0 HA LYS A 34 7.279 4.844 -2.758 1.00 0.60 H new ATOM 0 HB2 LYS A 34 8.171 6.955 -1.929 1.00 0.76 H new ATOM 0 HB3 LYS A 34 8.569 5.596 -0.897 1.00 0.76 H new ATOM 0 HG2 LYS A 34 10.863 5.564 -1.803 1.00 1.13 H new ATOM 0 HG3 LYS A 34 10.471 6.900 -2.866 1.00 1.13 H new ATOM 0 HD2 LYS A 34 10.181 8.405 -1.111 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.805 7.145 0.047 1.00 1.13 H new ATOM 0 HE2 LYS A 34 12.127 6.466 0.187 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.570 7.488 -1.166 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 13.158 8.511 0.933 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 11.973 9.439 0.148 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.544 8.449 1.459 1.00 1.85 H new ATOM 175 N GLU A 35 9.148 5.230 -5.238 1.00 0.52 N ATOM 176 CA GLU A 35 9.019 5.682 -6.610 1.00 0.58 C ATOM 177 C GLU A 35 7.672 5.206 -7.122 1.00 0.53 C ATOM 178 O GLU A 35 7.035 5.851 -7.954 1.00 0.58 O ATOM 179 CB GLU A 35 10.162 5.182 -7.500 1.00 0.72 C ATOM 180 CG GLU A 35 10.212 3.675 -7.675 1.00 1.17 C ATOM 181 CD GLU A 35 11.252 3.255 -8.690 1.00 1.51 C ATOM 182 OE1 GLU A 35 12.446 3.222 -8.339 1.00 1.97 O ATOM 183 OE2 GLU A 35 10.882 2.940 -9.840 1.00 2.02 O ATOM 0 H GLU A 35 9.844 4.501 -5.078 1.00 0.52 H new ATOM 0 HA GLU A 35 9.079 6.770 -6.642 1.00 0.58 H new ATOM 0 HB2 GLU A 35 10.070 5.646 -8.482 1.00 0.72 H new ATOM 0 HB3 GLU A 35 11.109 5.517 -7.076 1.00 0.72 H new ATOM 0 HG2 GLU A 35 10.432 3.206 -6.716 1.00 1.17 H new ATOM 0 HG3 GLU A 35 9.233 3.314 -7.989 1.00 1.17 H new ATOM 190 N ALA A 36 7.233 4.072 -6.578 1.00 0.47 N ATOM 191 CA ALA A 36 5.881 3.601 -6.793 1.00 0.45 C ATOM 192 C ALA A 36 4.908 4.353 -5.892 1.00 0.39 C ATOM 193 O ALA A 36 3.788 4.647 -6.302 1.00 0.40 O ATOM 194 CB ALA A 36 5.776 2.106 -6.545 1.00 0.52 C ATOM 0 H ALA A 36 7.801 3.467 -5.985 1.00 0.47 H new ATOM 0 HA ALA A 36 5.620 3.792 -7.834 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.750 1.780 -6.714 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.442 1.576 -7.227 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.061 1.887 -5.516 1.00 0.52 H new ATOM 200 N PHE A 37 5.338 4.685 -4.667 1.00 0.38 N ATOM 201 CA PHE A 37 4.478 5.392 -3.738 1.00 0.36 C ATOM 202 C PHE A 37 4.072 6.739 -4.312 1.00 0.37 C ATOM 203 O PHE A 37 2.898 7.068 -4.340 1.00 0.42 O ATOM 204 CB PHE A 37 5.182 5.586 -2.399 1.00 0.37 C ATOM 205 CG PHE A 37 4.289 6.114 -1.325 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.212 5.373 -0.878 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.526 7.354 -0.763 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.386 5.856 0.111 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.704 7.845 0.229 1.00 0.61 C ATOM 210 CZ PHE A 37 2.630 7.097 0.667 1.00 0.58 C ATOM 0 H PHE A 37 6.269 4.473 -4.309 1.00 0.38 H new ATOM 0 HA PHE A 37 3.581 4.793 -3.578 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.600 4.632 -2.076 1.00 0.37 H new ATOM 0 HB3 PHE A 37 6.019 6.271 -2.534 1.00 0.37 H new ATOM 0 HD1 PHE A 37 3.016 4.403 -1.310 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.363 7.944 -1.104 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.548 5.266 0.452 1.00 0.52 H new ATOM 0 HE2 PHE A 37 3.900 8.814 0.663 1.00 0.61 H new ATOM 0 HZ PHE A 37 1.983 7.480 1.442 1.00 0.58 H new ATOM 220 N ASP A 38 5.049 7.494 -4.795 1.00 0.39 N ATOM 221 CA ASP A 38 4.794 8.808 -5.382 1.00 0.46 C ATOM 222 C ASP A 38 3.885 8.686 -6.601 1.00 0.44 C ATOM 223 O ASP A 38 3.063 9.562 -6.874 1.00 0.53 O ATOM 224 CB ASP A 38 6.111 9.468 -5.784 1.00 0.57 C ATOM 225 CG ASP A 38 5.940 10.934 -6.125 1.00 1.20 C ATOM 226 OD1 ASP A 38 5.936 11.771 -5.200 1.00 1.20 O ATOM 227 OD2 ASP A 38 5.807 11.255 -7.323 1.00 2.10 O ATOM 0 H ASP A 38 6.031 7.220 -4.793 1.00 0.39 H new ATOM 0 HA ASP A 38 4.295 9.426 -4.635 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.828 9.368 -4.969 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.530 8.944 -6.643 1.00 0.57 H new ATOM 232 N LEU A 39 4.037 7.582 -7.317 1.00 0.40 N ATOM 233 CA LEU A 39 3.215 7.285 -8.482 1.00 0.43 C ATOM 234 C LEU A 39 1.758 7.048 -8.081 1.00 0.46 C ATOM 235 O LEU A 39 0.836 7.589 -8.698 1.00 0.55 O ATOM 236 CB LEU A 39 3.782 6.052 -9.200 1.00 0.46 C ATOM 237 CG LEU A 39 2.869 5.403 -10.247 1.00 0.53 C ATOM 238 CD1 LEU A 39 2.579 6.366 -11.384 1.00 1.27 C ATOM 239 CD2 LEU A 39 3.500 4.126 -10.781 1.00 1.09 C ATOM 0 H LEU A 39 4.733 6.867 -7.107 1.00 0.40 H new ATOM 0 HA LEU A 39 3.236 8.141 -9.157 1.00 0.43 H new ATOM 0 HB2 LEU A 39 4.714 6.337 -9.687 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.031 5.302 -8.449 1.00 0.46 H new ATOM 0 HG LEU A 39 1.924 5.151 -9.766 1.00 0.53 H new ATOM 0 HD11 LEU A 39 1.930 5.882 -12.114 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.085 7.255 -10.991 1.00 1.27 H new ATOM 0 HD13 LEU A 39 3.514 6.653 -11.865 1.00 1.27 H new ATOM 0 HD21 LEU A 39 2.840 3.677 -11.523 1.00 1.09 H new ATOM 0 HD22 LEU A 39 4.459 4.360 -11.243 1.00 1.09 H new ATOM 0 HD23 LEU A 39 3.653 3.425 -9.960 1.00 1.09 H new ATOM 251 N PHE A 40 1.553 6.257 -7.035 1.00 0.48 N ATOM 252 CA PHE A 40 0.207 5.890 -6.615 1.00 0.58 C ATOM 253 C PHE A 40 -0.387 6.929 -5.669 1.00 0.55 C ATOM 254 O PHE A 40 -1.599 6.964 -5.463 1.00 0.63 O ATOM 255 CB PHE A 40 0.205 4.508 -5.961 1.00 0.74 C ATOM 256 CG PHE A 40 0.629 3.416 -6.899 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.045 3.303 -8.149 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.606 2.506 -6.536 1.00 0.74 C ATOM 259 CE1 PHE A 40 0.431 2.309 -9.023 1.00 1.38 C ATOM 260 CE2 PHE A 40 1.998 1.505 -7.406 1.00 1.01 C ATOM 261 CZ PHE A 40 1.407 1.405 -8.651 1.00 1.36 C ATOM 0 H PHE A 40 2.299 5.859 -6.464 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.419 5.856 -7.507 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.872 4.519 -5.099 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.795 4.290 -5.587 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.723 4.003 -8.443 1.00 0.92 H new ATOM 0 HD2 PHE A 40 2.068 2.578 -5.562 1.00 0.74 H new ATOM 0 HE1 PHE A 40 -0.029 2.237 -9.997 1.00 1.38 H new ATOM 0 HE2 PHE A 40 2.764 0.803 -7.113 1.00 1.01 H new ATOM 0 HZ PHE A 40 1.707 0.622 -9.332 1.00 1.36 H new ATOM 271 N ASP A 41 0.471 7.770 -5.098 1.00 0.53 N ATOM 272 CA ASP A 41 0.036 8.845 -4.206 1.00 0.58 C ATOM 273 C ASP A 41 -0.621 9.956 -5.022 1.00 0.69 C ATOM 274 O ASP A 41 -0.057 11.035 -5.202 1.00 1.27 O ATOM 275 CB ASP A 41 1.232 9.385 -3.390 1.00 0.65 C ATOM 276 CG ASP A 41 0.863 10.401 -2.313 1.00 0.86 C ATOM 277 OD1 ASP A 41 0.390 9.986 -1.235 1.00 1.23 O ATOM 278 OD2 ASP A 41 1.105 11.614 -2.516 1.00 1.32 O ATOM 0 H ASP A 41 1.480 7.728 -5.238 1.00 0.53 H new ATOM 0 HA ASP A 41 -0.697 8.453 -3.501 1.00 0.58 H new ATOM 0 HB2 ASP A 41 1.741 8.545 -2.918 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.944 9.845 -4.075 1.00 0.65 H new ATOM 283 N THR A 42 -1.793 9.649 -5.573 1.00 0.79 N ATOM 284 CA THR A 42 -2.571 10.624 -6.311 1.00 0.92 C ATOM 285 C THR A 42 -3.212 11.596 -5.340 1.00 1.07 C ATOM 286 O THR A 42 -3.610 12.704 -5.705 1.00 1.16 O ATOM 287 CB THR A 42 -3.641 9.947 -7.190 1.00 0.95 C ATOM 288 OG1 THR A 42 -4.387 8.989 -6.428 1.00 1.00 O ATOM 289 CG2 THR A 42 -2.994 9.249 -8.377 1.00 1.08 C ATOM 0 H THR A 42 -2.221 8.725 -5.518 1.00 0.79 H new ATOM 0 HA THR A 42 -1.902 11.167 -6.979 1.00 0.92 H new ATOM 0 HB THR A 42 -4.316 10.722 -7.552 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.715 9.409 -5.605 1.00 1.00 H new ATOM 0 HG21 THR A 42 -3.765 8.777 -8.986 1.00 1.08 H new ATOM 0 HG22 THR A 42 -2.453 9.980 -8.978 1.00 1.08 H new ATOM 0 HG23 THR A 42 -2.299 8.489 -8.018 1.00 1.08 H new ATOM 297 N ASN A 43 -3.302 11.162 -4.092 1.00 1.32 N ATOM 298 CA ASN A 43 -3.636 12.042 -2.994 1.00 1.61 C ATOM 299 C ASN A 43 -2.344 12.687 -2.509 1.00 1.76 C ATOM 300 O ASN A 43 -1.820 12.337 -1.455 1.00 2.46 O ATOM 301 CB ASN A 43 -4.298 11.259 -1.857 1.00 1.71 C ATOM 302 CG ASN A 43 -4.790 12.159 -0.740 1.00 2.12 C ATOM 303 OD1 ASN A 43 -5.226 13.283 -0.983 1.00 2.53 O ATOM 304 ND2 ASN A 43 -4.700 11.678 0.489 1.00 2.70 N ATOM 0 H ASN A 43 -3.145 10.192 -3.817 1.00 1.32 H new ATOM 0 HA ASN A 43 -4.343 12.803 -3.324 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -5.137 10.687 -2.254 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -3.585 10.540 -1.453 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -4.999 12.246 1.282 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -4.332 10.739 0.644 1.00 2.70 H new ATOM 311 N LYS A 44 -1.827 13.603 -3.321 1.00 1.55 N ATOM 312 CA LYS A 44 -0.502 14.179 -3.118 1.00 1.81 C ATOM 313 C LYS A 44 -0.344 14.763 -1.719 1.00 1.50 C ATOM 314 O LYS A 44 -0.894 15.823 -1.403 1.00 1.91 O ATOM 315 CB LYS A 44 -0.225 15.248 -4.171 1.00 2.48 C ATOM 316 CG LYS A 44 -1.319 16.292 -4.263 1.00 3.08 C ATOM 317 CD LYS A 44 -0.972 17.400 -5.229 1.00 3.52 C ATOM 318 CE LYS A 44 -2.091 18.417 -5.274 1.00 3.55 C ATOM 319 NZ LYS A 44 -1.778 19.569 -6.158 1.00 3.97 N ATOM 0 H LYS A 44 -2.315 13.967 -4.139 1.00 1.55 H new ATOM 0 HA LYS A 44 0.226 13.374 -3.222 1.00 1.81 H new ATOM 0 HB2 LYS A 44 0.720 15.740 -3.940 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -0.106 14.769 -5.143 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -2.248 15.816 -4.578 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -1.497 16.717 -3.275 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -0.043 17.882 -4.924 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -0.805 16.987 -6.224 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -3.003 17.933 -5.623 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -2.288 18.780 -4.265 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -2.576 20.236 -6.154 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -0.923 20.050 -5.812 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -1.616 19.229 -7.127 1.00 3.97 H new ATOM 333 N THR A 45 0.405 14.058 -0.887 1.00 1.26 N ATOM 334 CA THR A 45 0.665 14.506 0.470 1.00 1.25 C ATOM 335 C THR A 45 1.577 13.518 1.200 1.00 1.10 C ATOM 336 O THR A 45 2.141 13.837 2.247 1.00 1.73 O ATOM 337 CB THR A 45 -0.654 14.706 1.264 1.00 1.42 C ATOM 338 OG1 THR A 45 -0.397 15.363 2.512 1.00 1.60 O ATOM 339 CG2 THR A 45 -1.349 13.380 1.537 1.00 1.55 C ATOM 0 H THR A 45 0.845 13.170 -1.129 1.00 1.26 H new ATOM 0 HA THR A 45 1.170 15.470 0.407 1.00 1.25 H new ATOM 0 HB THR A 45 -1.307 15.325 0.649 1.00 1.42 H new ATOM 0 HG1 THR A 45 0.487 15.100 2.844 1.00 1.60 H new ATOM 0 HG21 THR A 45 -2.268 13.559 2.094 1.00 1.55 H new ATOM 0 HG22 THR A 45 -1.587 12.893 0.592 1.00 1.55 H new ATOM 0 HG23 THR A 45 -0.690 12.737 2.121 1.00 1.55 H new ATOM 347 N GLY A 46 1.726 12.318 0.642 1.00 0.82 N ATOM 348 CA GLY A 46 2.584 11.322 1.253 1.00 0.77 C ATOM 349 C GLY A 46 1.811 10.388 2.159 1.00 0.64 C ATOM 350 O GLY A 46 2.336 9.890 3.157 1.00 0.67 O ATOM 0 H GLY A 46 1.268 12.021 -0.220 1.00 0.82 H new ATOM 0 HA2 GLY A 46 3.080 10.743 0.474 1.00 0.77 H new ATOM 0 HA3 GLY A 46 3.366 11.820 1.827 1.00 0.77 H new ATOM 354 N SER A 47 0.559 10.162 1.809 1.00 0.55 N ATOM 355 CA SER A 47 -0.317 9.287 2.566 1.00 0.54 C ATOM 356 C SER A 47 -1.360 8.713 1.621 1.00 0.49 C ATOM 357 O SER A 47 -2.012 9.452 0.883 1.00 0.55 O ATOM 358 CB SER A 47 -0.990 10.048 3.710 1.00 0.68 C ATOM 359 OG SER A 47 -0.028 10.656 4.561 1.00 1.33 O ATOM 0 H SER A 47 0.119 10.581 0.990 1.00 0.55 H new ATOM 0 HA SER A 47 0.267 8.480 3.008 1.00 0.54 H new ATOM 0 HB2 SER A 47 -1.652 10.812 3.302 1.00 0.68 H new ATOM 0 HB3 SER A 47 -1.611 9.364 4.289 1.00 0.68 H new ATOM 0 HG SER A 47 -0.486 11.136 5.282 1.00 1.33 H new ATOM 365 N ILE A 48 -1.536 7.408 1.661 1.00 0.45 N ATOM 366 CA ILE A 48 -2.309 6.735 0.638 1.00 0.45 C ATOM 367 C ILE A 48 -3.699 6.368 1.145 1.00 0.47 C ATOM 368 O ILE A 48 -3.874 5.995 2.309 1.00 0.52 O ATOM 369 CB ILE A 48 -1.582 5.455 0.154 1.00 0.51 C ATOM 370 CG1 ILE A 48 -1.822 5.218 -1.327 1.00 0.67 C ATOM 371 CG2 ILE A 48 -2.034 4.238 0.918 1.00 1.11 C ATOM 372 CD1 ILE A 48 -1.061 6.166 -2.225 1.00 0.74 C ATOM 0 H ILE A 48 -1.158 6.797 2.385 1.00 0.45 H new ATOM 0 HA ILE A 48 -2.414 7.427 -0.197 1.00 0.45 H new ATOM 0 HB ILE A 48 -0.518 5.613 0.332 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -1.540 4.194 -1.572 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -2.888 5.313 -1.533 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -1.503 3.360 0.551 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -1.821 4.374 1.978 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -3.106 4.098 0.778 1.00 1.11 H new ATOM 0 HD11 ILE A 48 -1.282 5.936 -3.267 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.360 7.192 -2.008 1.00 0.74 H new ATOM 0 HD13 ILE A 48 0.009 6.055 -2.048 1.00 0.74 H new ATOM 384 N ASP A 49 -4.680 6.499 0.272 1.00 0.50 N ATOM 385 CA ASP A 49 -6.019 6.019 0.545 1.00 0.57 C ATOM 386 C ASP A 49 -6.258 4.804 -0.346 1.00 0.54 C ATOM 387 O ASP A 49 -5.616 4.662 -1.390 1.00 0.51 O ATOM 388 CB ASP A 49 -7.043 7.132 0.272 1.00 0.71 C ATOM 389 CG ASP A 49 -8.448 6.802 0.734 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.049 5.849 0.204 1.00 0.87 O ATOM 391 OD2 ASP A 49 -8.980 7.534 1.597 1.00 1.51 O ATOM 0 H ASP A 49 -4.571 6.939 -0.642 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.131 5.734 1.591 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -6.713 8.045 0.768 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.062 7.340 -0.798 1.00 0.71 H new ATOM 396 N TYR A 50 -7.147 3.915 0.053 1.00 0.63 N ATOM 397 CA TYR A 50 -7.350 2.690 -0.702 1.00 0.68 C ATOM 398 C TYR A 50 -8.199 2.919 -1.943 1.00 0.67 C ATOM 399 O TYR A 50 -8.409 2.001 -2.737 1.00 0.75 O ATOM 400 CB TYR A 50 -7.913 1.579 0.171 1.00 0.88 C ATOM 401 CG TYR A 50 -6.821 0.792 0.862 1.00 1.36 C ATOM 402 CD1 TYR A 50 -5.840 1.435 1.604 1.00 1.76 C ATOM 403 CD2 TYR A 50 -6.755 -0.590 0.753 1.00 1.73 C ATOM 404 CE1 TYR A 50 -4.830 0.725 2.222 1.00 2.45 C ATOM 405 CE2 TYR A 50 -5.747 -1.307 1.366 1.00 2.37 C ATOM 406 CZ TYR A 50 -4.787 -0.646 2.100 1.00 2.72 C ATOM 407 OH TYR A 50 -3.782 -1.356 2.713 1.00 3.44 O ATOM 0 H TYR A 50 -7.733 4.013 0.882 1.00 0.63 H new ATOM 0 HA TYR A 50 -6.369 2.363 -1.047 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -8.579 2.008 0.919 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.513 0.906 -0.441 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -5.867 2.510 1.700 1.00 1.76 H new ATOM 0 HD2 TYR A 50 -7.505 -1.114 0.179 1.00 1.73 H new ATOM 0 HE1 TYR A 50 -4.077 1.242 2.798 1.00 2.45 H new ATOM 0 HE2 TYR A 50 -5.711 -2.382 1.270 1.00 2.37 H new ATOM 0 HH TYR A 50 -3.496 -0.885 3.524 1.00 3.44 H new ATOM 417 N HIS A 51 -8.673 4.146 -2.111 1.00 0.68 N ATOM 418 CA HIS A 51 -9.326 4.537 -3.349 1.00 0.81 C ATOM 419 C HIS A 51 -8.343 4.437 -4.512 1.00 0.70 C ATOM 420 O HIS A 51 -8.674 3.886 -5.563 1.00 0.73 O ATOM 421 CB HIS A 51 -9.902 5.950 -3.248 1.00 1.08 C ATOM 422 CG HIS A 51 -11.186 6.011 -2.482 1.00 1.40 C ATOM 423 ND1 HIS A 51 -11.240 6.096 -1.110 1.00 2.17 N ATOM 424 CD2 HIS A 51 -12.471 5.991 -2.904 1.00 1.97 C ATOM 425 CE1 HIS A 51 -12.497 6.122 -0.720 1.00 2.73 C ATOM 426 NE2 HIS A 51 -13.267 6.061 -1.789 1.00 2.56 N ATOM 0 H HIS A 51 -8.617 4.883 -1.408 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.156 3.854 -3.530 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -9.170 6.600 -2.769 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -10.067 6.341 -4.252 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -10.431 6.133 -0.490 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -12.808 5.931 -3.928 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -12.840 6.183 0.302 1.00 2.73 H new ATOM 435 N GLU A 52 -7.126 4.941 -4.320 1.00 0.68 N ATOM 436 CA GLU A 52 -6.093 4.806 -5.343 1.00 0.69 C ATOM 437 C GLU A 52 -5.239 3.564 -5.109 1.00 0.55 C ATOM 438 O GLU A 52 -4.392 3.224 -5.931 1.00 0.56 O ATOM 439 CB GLU A 52 -5.199 6.049 -5.449 1.00 0.92 C ATOM 440 CG GLU A 52 -4.712 6.609 -4.124 1.00 0.72 C ATOM 441 CD GLU A 52 -5.676 7.615 -3.541 1.00 0.85 C ATOM 442 OE1 GLU A 52 -5.711 8.764 -4.033 1.00 1.21 O ATOM 443 OE2 GLU A 52 -6.413 7.260 -2.606 1.00 1.19 O ATOM 0 H GLU A 52 -6.834 5.439 -3.479 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.619 4.699 -6.292 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.332 5.802 -6.062 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.749 6.829 -5.975 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -4.570 5.792 -3.416 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.739 7.080 -4.266 1.00 0.72 H new ATOM 450 N LEU A 53 -5.466 2.869 -4.000 1.00 0.51 N ATOM 451 CA LEU A 53 -4.785 1.597 -3.760 1.00 0.48 C ATOM 452 C LEU A 53 -5.217 0.589 -4.821 1.00 0.42 C ATOM 453 O LEU A 53 -4.509 -0.369 -5.113 1.00 0.44 O ATOM 454 CB LEU A 53 -5.107 1.044 -2.366 1.00 0.55 C ATOM 455 CG LEU A 53 -3.923 0.468 -1.575 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.159 -0.571 -2.371 1.00 1.23 C ATOM 457 CD2 LEU A 53 -2.995 1.578 -1.123 1.00 1.41 C ATOM 0 H LEU A 53 -6.107 3.157 -3.261 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.710 1.767 -3.815 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.557 1.843 -1.776 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -5.860 0.263 -2.473 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.332 -0.031 -0.697 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -2.331 -0.951 -1.773 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -3.826 -1.393 -2.631 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -2.770 -0.117 -3.283 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -2.162 1.151 -0.564 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -2.613 2.110 -1.994 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -3.542 2.272 -0.485 1.00 1.41 H new ATOM 469 N LYS A 54 -6.379 0.830 -5.413 1.00 0.44 N ATOM 470 CA LYS A 54 -6.918 -0.050 -6.440 1.00 0.47 C ATOM 471 C LYS A 54 -5.997 -0.124 -7.662 1.00 0.45 C ATOM 472 O LYS A 54 -5.957 -1.146 -8.354 1.00 0.55 O ATOM 473 CB LYS A 54 -8.313 0.419 -6.848 1.00 0.59 C ATOM 474 CG LYS A 54 -9.356 0.243 -5.750 1.00 1.36 C ATOM 475 CD LYS A 54 -10.717 0.785 -6.179 1.00 1.61 C ATOM 476 CE LYS A 54 -11.189 0.168 -7.487 1.00 1.79 C ATOM 477 NZ LYS A 54 -11.472 -1.285 -7.361 1.00 2.47 N ATOM 0 H LYS A 54 -6.970 1.633 -5.197 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.985 -1.054 -6.022 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.267 1.471 -7.130 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.630 -0.134 -7.732 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -9.447 -0.814 -5.499 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -9.026 0.758 -4.848 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -11.450 0.584 -5.398 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.658 1.868 -6.289 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -12.089 0.682 -7.824 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -10.429 0.322 -8.253 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -11.790 -1.658 -8.278 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -10.608 -1.783 -7.066 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -12.217 -1.433 -6.650 1.00 2.47 H new ATOM 491 N VAL A 55 -5.241 0.941 -7.916 1.00 0.44 N ATOM 492 CA VAL A 55 -4.315 0.953 -9.040 1.00 0.48 C ATOM 493 C VAL A 55 -2.952 0.427 -8.597 1.00 0.46 C ATOM 494 O VAL A 55 -2.104 0.089 -9.418 1.00 0.50 O ATOM 495 CB VAL A 55 -4.162 2.358 -9.675 1.00 0.60 C ATOM 496 CG1 VAL A 55 -5.516 2.903 -10.106 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.469 3.328 -8.733 1.00 1.16 C ATOM 0 H VAL A 55 -5.252 1.798 -7.363 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.733 0.301 -9.807 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.532 2.252 -10.558 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -5.386 3.890 -10.549 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -5.962 2.231 -10.840 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -6.171 2.978 -9.238 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.380 4.302 -9.214 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -4.053 3.427 -7.818 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.475 2.952 -8.490 1.00 1.16 H new ATOM 507 N ALA A 56 -2.760 0.344 -7.289 1.00 0.46 N ATOM 508 CA ALA A 56 -1.547 -0.226 -6.732 1.00 0.51 C ATOM 509 C ALA A 56 -1.680 -1.741 -6.639 1.00 0.49 C ATOM 510 O ALA A 56 -0.788 -2.477 -7.056 1.00 0.58 O ATOM 511 CB ALA A 56 -1.254 0.376 -5.367 1.00 0.55 C ATOM 0 H ALA A 56 -3.433 0.666 -6.593 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.711 0.009 -7.390 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.341 -0.063 -4.964 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.126 1.454 -5.465 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -2.085 0.169 -4.692 1.00 0.55 H new ATOM 517 N MET A 57 -2.811 -2.195 -6.101 1.00 0.44 N ATOM 518 CA MET A 57 -3.106 -3.626 -5.991 1.00 0.49 C ATOM 519 C MET A 57 -3.001 -4.321 -7.339 1.00 0.48 C ATOM 520 O MET A 57 -2.538 -5.455 -7.418 1.00 0.55 O ATOM 521 CB MET A 57 -4.508 -3.852 -5.426 1.00 0.59 C ATOM 522 CG MET A 57 -4.709 -3.283 -4.038 1.00 0.70 C ATOM 523 SD MET A 57 -3.688 -4.077 -2.787 1.00 1.75 S ATOM 524 CE MET A 57 -4.649 -5.557 -2.501 1.00 1.48 C ATOM 0 H MET A 57 -3.544 -1.589 -5.732 1.00 0.44 H new ATOM 0 HA MET A 57 -2.366 -4.051 -5.313 1.00 0.49 H new ATOM 0 HB2 MET A 57 -5.238 -3.404 -6.101 1.00 0.59 H new ATOM 0 HB3 MET A 57 -4.711 -4.923 -5.402 1.00 0.59 H new ATOM 0 HG2 MET A 57 -4.486 -2.216 -4.055 1.00 0.70 H new ATOM 0 HG3 MET A 57 -5.758 -3.386 -3.759 1.00 0.70 H new ATOM 0 HE1 MET A 57 -4.090 -6.235 -1.856 1.00 1.48 H new ATOM 0 HE2 MET A 57 -5.591 -5.292 -2.020 1.00 1.48 H new ATOM 0 HE3 MET A 57 -4.853 -6.048 -3.453 1.00 1.48 H new ATOM 534 N ARG A 58 -3.436 -3.649 -8.399 1.00 0.48 N ATOM 535 CA ARG A 58 -3.363 -4.237 -9.728 1.00 0.55 C ATOM 536 C ARG A 58 -1.911 -4.339 -10.185 1.00 0.59 C ATOM 537 O ARG A 58 -1.516 -5.330 -10.794 1.00 0.68 O ATOM 538 CB ARG A 58 -4.196 -3.449 -10.750 1.00 0.68 C ATOM 539 CG ARG A 58 -3.691 -2.043 -11.027 1.00 1.10 C ATOM 540 CD ARG A 58 -4.448 -1.396 -12.177 1.00 1.25 C ATOM 541 NE ARG A 58 -4.274 -2.143 -13.424 1.00 1.66 N ATOM 542 CZ ARG A 58 -5.140 -2.132 -14.435 1.00 2.15 C ATOM 543 NH1 ARG A 58 -6.201 -1.336 -14.407 1.00 2.27 N ATOM 544 NH2 ARG A 58 -4.911 -2.896 -15.493 1.00 2.97 N ATOM 0 H ARG A 58 -3.837 -2.712 -8.365 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.787 -5.239 -9.667 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.217 -4.005 -11.688 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -5.224 -3.388 -10.392 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -3.799 -1.433 -10.130 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -2.627 -2.077 -11.263 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -5.508 -1.341 -11.930 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -4.099 -0.373 -12.313 1.00 1.25 H new ATOM 0 HE ARG A 58 -3.432 -2.710 -13.525 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -6.359 -0.725 -13.606 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -6.859 -1.335 -15.187 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -4.078 -3.484 -15.527 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -5.567 -2.896 -16.274 1.00 2.97 H new ATOM 558 N ALA A 59 -1.109 -3.325 -9.860 1.00 0.60 N ATOM 559 CA ALA A 59 0.308 -3.332 -10.212 1.00 0.72 C ATOM 560 C ALA A 59 1.046 -4.430 -9.449 1.00 0.73 C ATOM 561 O ALA A 59 2.005 -5.019 -9.950 1.00 0.84 O ATOM 562 CB ALA A 59 0.930 -1.974 -9.933 1.00 0.81 C ATOM 0 H ALA A 59 -1.416 -2.493 -9.356 1.00 0.60 H new ATOM 0 HA ALA A 59 0.398 -3.539 -11.278 1.00 0.72 H new ATOM 0 HB1 ALA A 59 1.986 -1.996 -10.201 1.00 0.81 H new ATOM 0 HB2 ALA A 59 0.421 -1.212 -10.524 1.00 0.81 H new ATOM 0 HB3 ALA A 59 0.829 -1.738 -8.874 1.00 0.81 H new ATOM 568 N LEU A 60 0.592 -4.695 -8.235 1.00 0.68 N ATOM 569 CA LEU A 60 1.127 -5.789 -7.439 1.00 0.78 C ATOM 570 C LEU A 60 0.628 -7.118 -7.982 1.00 0.78 C ATOM 571 O LEU A 60 1.377 -8.090 -8.072 1.00 0.96 O ATOM 572 CB LEU A 60 0.697 -5.642 -5.985 1.00 0.80 C ATOM 573 CG LEU A 60 1.051 -4.313 -5.326 1.00 0.95 C ATOM 574 CD1 LEU A 60 0.283 -4.174 -4.026 1.00 1.82 C ATOM 575 CD2 LEU A 60 2.551 -4.220 -5.077 1.00 1.32 C ATOM 0 H LEU A 60 -0.149 -4.165 -7.777 1.00 0.68 H new ATOM 0 HA LEU A 60 2.215 -5.760 -7.495 1.00 0.78 H new ATOM 0 HB2 LEU A 60 -0.383 -5.779 -5.928 1.00 0.80 H new ATOM 0 HB3 LEU A 60 1.152 -6.447 -5.407 1.00 0.80 H new ATOM 0 HG LEU A 60 0.772 -3.498 -5.994 1.00 0.95 H new ATOM 0 HD11 LEU A 60 0.535 -3.224 -3.554 1.00 1.82 H new ATOM 0 HD12 LEU A 60 -0.787 -4.205 -4.231 1.00 1.82 H new ATOM 0 HD13 LEU A 60 0.548 -4.993 -3.357 1.00 1.82 H new ATOM 0 HD21 LEU A 60 2.783 -3.265 -4.606 1.00 1.32 H new ATOM 0 HD22 LEU A 60 2.862 -5.033 -4.421 1.00 1.32 H new ATOM 0 HD23 LEU A 60 3.083 -4.296 -6.026 1.00 1.32 H new ATOM 587 N GLY A 61 -0.643 -7.143 -8.347 1.00 0.68 N ATOM 588 CA GLY A 61 -1.235 -8.336 -8.899 1.00 0.72 C ATOM 589 C GLY A 61 -2.178 -9.023 -7.936 1.00 0.75 C ATOM 590 O GLY A 61 -1.974 -10.183 -7.580 1.00 0.96 O ATOM 0 H GLY A 61 -1.278 -6.349 -8.269 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -1.776 -8.079 -9.810 1.00 0.72 H new ATOM 0 HA3 GLY A 61 -0.444 -9.030 -9.183 1.00 0.72 H new ATOM 594 N PHE A 62 -3.207 -8.307 -7.503 1.00 0.72 N ATOM 595 CA PHE A 62 -4.216 -8.883 -6.623 1.00 0.80 C ATOM 596 C PHE A 62 -5.607 -8.704 -7.211 1.00 0.89 C ATOM 597 O PHE A 62 -5.861 -7.753 -7.953 1.00 1.01 O ATOM 598 CB PHE A 62 -4.183 -8.233 -5.238 1.00 0.78 C ATOM 599 CG PHE A 62 -2.884 -8.384 -4.506 1.00 0.80 C ATOM 600 CD1 PHE A 62 -2.423 -9.641 -4.160 1.00 0.97 C ATOM 601 CD2 PHE A 62 -2.113 -7.278 -4.185 1.00 0.80 C ATOM 602 CE1 PHE A 62 -1.224 -9.796 -3.502 1.00 1.08 C ATOM 603 CE2 PHE A 62 -0.908 -7.427 -3.526 1.00 0.91 C ATOM 604 CZ PHE A 62 -0.491 -8.639 -3.119 1.00 1.03 C ATOM 0 H PHE A 62 -3.365 -7.329 -7.746 1.00 0.72 H new ATOM 0 HA PHE A 62 -3.989 -9.945 -6.526 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -4.403 -7.171 -5.345 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -4.979 -8.664 -4.630 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -3.011 -10.512 -4.409 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -2.458 -6.290 -4.453 1.00 0.80 H new ATOM 0 HE1 PHE A 62 -0.845 -10.783 -3.280 1.00 1.08 H new ATOM 0 HE2 PHE A 62 -0.293 -6.560 -3.335 1.00 0.91 H new ATOM 0 HZ PHE A 62 0.393 -8.733 -2.506 1.00 1.03 H new ATOM 614 N ASP A 63 -6.498 -9.622 -6.880 1.00 1.21 N ATOM 615 CA ASP A 63 -7.902 -9.491 -7.232 1.00 1.42 C ATOM 616 C ASP A 63 -8.702 -9.214 -5.968 1.00 1.36 C ATOM 617 O ASP A 63 -9.009 -10.128 -5.203 1.00 1.98 O ATOM 618 CB ASP A 63 -8.410 -10.763 -7.910 1.00 1.81 C ATOM 619 CG ASP A 63 -9.783 -10.585 -8.524 1.00 2.36 C ATOM 620 OD1 ASP A 63 -10.789 -10.683 -7.796 1.00 2.74 O ATOM 621 OD2 ASP A 63 -9.860 -10.347 -9.746 1.00 2.85 O ATOM 0 H ASP A 63 -6.272 -10.472 -6.364 1.00 1.21 H new ATOM 0 HA ASP A 63 -8.022 -8.666 -7.934 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -7.705 -11.064 -8.685 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -8.444 -11.571 -7.179 1.00 1.81 H new ATOM 626 N VAL A 64 -9.016 -7.947 -5.737 1.00 0.90 N ATOM 627 CA VAL A 64 -9.605 -7.530 -4.466 1.00 0.93 C ATOM 628 C VAL A 64 -10.852 -6.669 -4.639 1.00 0.86 C ATOM 629 O VAL A 64 -11.817 -6.816 -3.885 1.00 0.95 O ATOM 630 CB VAL A 64 -8.579 -6.772 -3.595 1.00 1.16 C ATOM 631 CG1 VAL A 64 -7.586 -7.742 -2.970 1.00 1.35 C ATOM 632 CG2 VAL A 64 -7.847 -5.726 -4.422 1.00 1.33 C ATOM 0 H VAL A 64 -8.875 -7.191 -6.407 1.00 0.90 H new ATOM 0 HA VAL A 64 -9.904 -8.451 -3.965 1.00 0.93 H new ATOM 0 HB VAL A 64 -9.118 -6.266 -2.794 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -6.872 -7.189 -2.360 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -8.120 -8.457 -2.344 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -7.054 -8.276 -3.757 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -7.128 -5.202 -3.792 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -7.322 -6.214 -5.243 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -8.566 -5.012 -4.824 1.00 1.33 H new ATOM 642 N LYS A 65 -10.844 -5.793 -5.634 1.00 0.88 N ATOM 643 CA LYS A 65 -11.952 -4.858 -5.852 1.00 0.94 C ATOM 644 C LYS A 65 -12.192 -4.004 -4.603 1.00 0.80 C ATOM 645 O LYS A 65 -11.305 -3.864 -3.765 1.00 0.74 O ATOM 646 CB LYS A 65 -13.225 -5.622 -6.226 1.00 1.18 C ATOM 647 CG LYS A 65 -13.100 -6.410 -7.518 1.00 1.54 C ATOM 648 CD LYS A 65 -13.635 -7.819 -7.352 1.00 1.58 C ATOM 649 CE LYS A 65 -12.705 -8.669 -6.501 1.00 1.75 C ATOM 650 NZ LYS A 65 -13.347 -9.939 -6.075 1.00 2.52 N ATOM 0 H LYS A 65 -10.083 -5.706 -6.308 1.00 0.88 H new ATOM 0 HA LYS A 65 -11.686 -4.195 -6.675 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -13.481 -6.305 -5.416 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -14.050 -4.915 -6.319 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -13.647 -5.901 -8.312 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -12.055 -6.448 -7.825 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -14.622 -7.783 -6.890 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -13.758 -8.281 -8.332 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -11.799 -8.892 -7.065 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -12.401 -8.103 -5.620 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -12.679 -10.489 -5.497 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -14.197 -9.727 -5.515 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -13.614 -10.491 -6.915 1.00 2.52 H new ATOM 664 N LYS A 66 -13.382 -3.430 -4.492 1.00 0.87 N ATOM 665 CA LYS A 66 -13.714 -2.569 -3.356 1.00 0.86 C ATOM 666 C LYS A 66 -13.983 -3.362 -2.064 1.00 0.77 C ATOM 667 O LYS A 66 -13.446 -3.004 -1.017 1.00 0.71 O ATOM 668 CB LYS A 66 -14.914 -1.674 -3.684 1.00 1.09 C ATOM 669 CG LYS A 66 -15.173 -0.604 -2.630 1.00 1.44 C ATOM 670 CD LYS A 66 -16.316 0.320 -3.023 1.00 1.88 C ATOM 671 CE LYS A 66 -17.658 -0.386 -2.980 1.00 2.34 C ATOM 672 NZ LYS A 66 -18.028 -0.802 -1.601 1.00 2.94 N ATOM 0 H LYS A 66 -14.135 -3.542 -5.171 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.838 -1.946 -3.175 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.747 -1.192 -4.647 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.804 -2.295 -3.788 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -15.404 -1.082 -1.678 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -14.267 -0.016 -2.480 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -16.336 1.178 -2.351 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -16.141 0.706 -4.027 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -18.428 0.275 -3.377 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -17.627 -1.263 -3.626 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -19.043 -1.028 -1.567 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -17.477 -1.642 -1.332 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -17.824 -0.027 -0.938 1.00 2.94 H new ATOM 686 N PRO A 67 -14.811 -4.438 -2.096 1.00 0.88 N ATOM 687 CA PRO A 67 -15.169 -5.201 -0.885 1.00 0.94 C ATOM 688 C PRO A 67 -13.950 -5.639 -0.074 1.00 0.86 C ATOM 689 O PRO A 67 -13.901 -5.473 1.152 1.00 0.89 O ATOM 690 CB PRO A 67 -15.912 -6.434 -1.428 1.00 1.14 C ATOM 691 CG PRO A 67 -15.663 -6.438 -2.897 1.00 1.21 C ATOM 692 CD PRO A 67 -15.477 -5.000 -3.281 1.00 1.05 C ATOM 0 HA PRO A 67 -15.762 -4.594 -0.201 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -15.543 -7.349 -0.965 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -16.979 -6.376 -1.212 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -14.779 -7.026 -3.143 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -16.501 -6.882 -3.435 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.866 -4.895 -4.178 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -16.428 -4.508 -3.484 1.00 1.05 H new ATOM 700 N GLU A 68 -12.959 -6.185 -0.749 1.00 0.82 N ATOM 701 CA GLU A 68 -11.776 -6.650 -0.057 1.00 0.81 C ATOM 702 C GLU A 68 -10.870 -5.477 0.291 1.00 0.68 C ATOM 703 O GLU A 68 -10.111 -5.545 1.246 1.00 0.72 O ATOM 704 CB GLU A 68 -11.006 -7.675 -0.897 1.00 0.91 C ATOM 705 CG GLU A 68 -11.872 -8.783 -1.482 1.00 1.63 C ATOM 706 CD GLU A 68 -12.816 -9.401 -0.471 1.00 1.76 C ATOM 707 OE1 GLU A 68 -12.346 -9.879 0.580 1.00 1.77 O ATOM 708 OE2 GLU A 68 -14.038 -9.420 -0.735 1.00 2.38 O ATOM 0 H GLU A 68 -12.948 -6.316 -1.760 1.00 0.82 H new ATOM 0 HA GLU A 68 -12.099 -7.138 0.863 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -10.502 -7.155 -1.712 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -10.230 -8.125 -0.278 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -12.452 -8.381 -2.313 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -11.227 -9.561 -1.890 1.00 1.63 H new ATOM 715 N ILE A 69 -10.987 -4.384 -0.460 1.00 0.65 N ATOM 716 CA ILE A 69 -10.048 -3.276 -0.331 1.00 0.63 C ATOM 717 C ILE A 69 -10.292 -2.450 0.933 1.00 0.58 C ATOM 718 O ILE A 69 -9.339 -2.100 1.630 1.00 0.61 O ATOM 719 CB ILE A 69 -10.038 -2.368 -1.598 1.00 0.72 C ATOM 720 CG1 ILE A 69 -8.623 -1.893 -1.895 1.00 0.76 C ATOM 721 CG2 ILE A 69 -10.965 -1.165 -1.473 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.714 -3.000 -2.364 1.00 0.95 C ATOM 0 H ILE A 69 -11.717 -4.244 -1.158 1.00 0.65 H new ATOM 0 HA ILE A 69 -9.059 -3.726 -0.238 1.00 0.63 H new ATOM 0 HB ILE A 69 -10.409 -2.979 -2.421 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -8.660 -1.114 -2.657 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -8.202 -1.441 -0.997 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.915 -0.571 -2.385 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.988 -1.508 -1.319 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -10.656 -0.554 -0.625 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.720 -2.597 -2.559 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.649 -3.768 -1.594 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.114 -3.436 -3.279 1.00 0.95 H new ATOM 734 N LEU A 70 -11.547 -2.158 1.261 1.00 0.60 N ATOM 735 CA LEU A 70 -11.807 -1.333 2.430 1.00 0.63 C ATOM 736 C LEU A 70 -11.593 -2.146 3.696 1.00 0.63 C ATOM 737 O LEU A 70 -11.137 -1.614 4.704 1.00 0.68 O ATOM 738 CB LEU A 70 -13.203 -0.655 2.395 1.00 0.77 C ATOM 739 CG LEU A 70 -14.452 -1.498 2.732 1.00 0.82 C ATOM 740 CD1 LEU A 70 -14.513 -2.751 1.893 1.00 1.13 C ATOM 741 CD2 LEU A 70 -14.510 -1.847 4.213 1.00 1.08 C ATOM 0 H LEU A 70 -12.374 -2.469 0.751 1.00 0.60 H new ATOM 0 HA LEU A 70 -11.091 -0.511 2.422 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -13.178 0.187 3.087 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -13.344 -0.243 1.396 1.00 0.77 H new ATOM 0 HG LEU A 70 -15.322 -0.886 2.495 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -15.404 -3.321 2.155 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -14.553 -2.481 0.838 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -13.626 -3.357 2.079 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -15.402 -2.440 4.412 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -13.624 -2.420 4.487 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -14.545 -0.930 4.802 1.00 1.08 H new ATOM 753 N GLU A 71 -11.906 -3.442 3.651 1.00 0.64 N ATOM 754 CA GLU A 71 -11.696 -4.280 4.817 1.00 0.70 C ATOM 755 C GLU A 71 -10.216 -4.579 4.971 1.00 0.65 C ATOM 756 O GLU A 71 -9.704 -4.697 6.082 1.00 0.70 O ATOM 757 CB GLU A 71 -12.500 -5.579 4.733 1.00 0.85 C ATOM 758 CG GLU A 71 -12.321 -6.476 5.950 1.00 1.17 C ATOM 759 CD GLU A 71 -12.500 -5.726 7.258 1.00 1.22 C ATOM 760 OE1 GLU A 71 -13.652 -5.444 7.632 1.00 1.66 O ATOM 761 OE2 GLU A 71 -11.485 -5.395 7.911 1.00 1.61 O ATOM 0 H GLU A 71 -12.296 -3.919 2.838 1.00 0.64 H new ATOM 0 HA GLU A 71 -12.049 -3.737 5.694 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -13.557 -5.338 4.620 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -12.201 -6.127 3.839 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -13.040 -7.294 5.903 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -11.327 -6.923 5.925 1.00 1.17 H new ATOM 768 N LEU A 72 -9.519 -4.670 3.855 1.00 0.62 N ATOM 769 CA LEU A 72 -8.099 -4.933 3.893 1.00 0.68 C ATOM 770 C LEU A 72 -7.390 -3.828 4.668 1.00 0.67 C ATOM 771 O LEU A 72 -6.409 -4.066 5.368 1.00 0.74 O ATOM 772 CB LEU A 72 -7.536 -5.068 2.471 1.00 0.74 C ATOM 773 CG LEU A 72 -6.096 -5.583 2.355 1.00 0.92 C ATOM 774 CD1 LEU A 72 -5.907 -6.311 1.035 1.00 1.07 C ATOM 775 CD2 LEU A 72 -5.107 -4.435 2.452 1.00 1.01 C ATOM 0 H LEU A 72 -9.911 -4.566 2.919 1.00 0.62 H new ATOM 0 HA LEU A 72 -7.924 -5.879 4.406 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -8.185 -5.739 1.908 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -7.590 -4.092 1.988 1.00 0.74 H new ATOM 0 HG LEU A 72 -5.912 -6.274 3.178 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -4.881 -6.673 0.963 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -6.594 -7.156 0.984 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -6.110 -5.628 0.210 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -4.091 -4.822 2.367 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -5.293 -3.725 1.646 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -5.225 -3.933 3.412 1.00 1.01 H new ATOM 787 N MET A 73 -7.934 -2.626 4.589 1.00 0.70 N ATOM 788 CA MET A 73 -7.309 -1.488 5.235 1.00 0.82 C ATOM 789 C MET A 73 -7.935 -1.271 6.595 1.00 0.85 C ATOM 790 O MET A 73 -7.315 -0.725 7.492 1.00 1.02 O ATOM 791 CB MET A 73 -7.444 -0.224 4.390 1.00 0.96 C ATOM 792 CG MET A 73 -8.819 0.412 4.438 1.00 0.98 C ATOM 793 SD MET A 73 -8.879 1.959 3.529 1.00 1.29 S ATOM 794 CE MET A 73 -7.411 2.739 4.187 1.00 0.76 C ATOM 0 H MET A 73 -8.798 -2.415 4.089 1.00 0.70 H new ATOM 0 HA MET A 73 -6.246 -1.701 5.349 1.00 0.82 H new ATOM 0 HB2 MET A 73 -6.707 0.505 4.727 1.00 0.96 H new ATOM 0 HB3 MET A 73 -7.204 -0.465 3.355 1.00 0.96 H new ATOM 0 HG2 MET A 73 -9.553 -0.280 4.024 1.00 0.98 H new ATOM 0 HG3 MET A 73 -9.099 0.591 5.476 1.00 0.98 H new ATOM 0 HE1 MET A 73 -7.246 3.690 3.681 1.00 0.76 H new ATOM 0 HE2 MET A 73 -7.540 2.914 5.255 1.00 0.76 H new ATOM 0 HE3 MET A 73 -6.551 2.089 4.027 1.00 0.76 H new ATOM 804 N ASN A 74 -9.170 -1.722 6.734 1.00 0.82 N ATOM 805 CA ASN A 74 -9.896 -1.615 7.987 1.00 0.94 C ATOM 806 C ASN A 74 -9.115 -2.301 9.101 1.00 0.92 C ATOM 807 O ASN A 74 -8.969 -1.758 10.195 1.00 1.00 O ATOM 808 CB ASN A 74 -11.279 -2.235 7.819 1.00 1.05 C ATOM 809 CG ASN A 74 -12.114 -2.207 9.076 1.00 1.26 C ATOM 810 OD1 ASN A 74 -12.040 -1.281 9.884 1.00 1.62 O ATOM 811 ND2 ASN A 74 -12.910 -3.240 9.247 1.00 1.88 N ATOM 0 H ASN A 74 -9.696 -2.171 5.984 1.00 0.82 H new ATOM 0 HA ASN A 74 -10.015 -0.566 8.260 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.811 -1.706 7.028 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -11.167 -3.268 7.491 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -13.500 -3.297 10.077 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -12.937 -3.984 8.550 1.00 1.88 H new ATOM 818 N GLU A 75 -8.624 -3.505 8.824 1.00 0.88 N ATOM 819 CA GLU A 75 -7.675 -4.161 9.722 1.00 0.95 C ATOM 820 C GLU A 75 -6.391 -3.333 9.904 1.00 0.85 C ATOM 821 O GLU A 75 -5.969 -3.086 11.033 1.00 0.90 O ATOM 822 CB GLU A 75 -7.309 -5.558 9.210 1.00 1.07 C ATOM 823 CG GLU A 75 -8.440 -6.569 9.296 1.00 1.66 C ATOM 824 CD GLU A 75 -7.973 -7.981 9.003 1.00 2.20 C ATOM 825 OE1 GLU A 75 -7.342 -8.598 9.886 1.00 2.59 O ATOM 826 OE2 GLU A 75 -8.226 -8.482 7.888 1.00 2.73 O ATOM 0 H GLU A 75 -8.864 -4.044 7.992 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.169 -4.249 10.689 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -6.985 -5.479 8.172 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -6.459 -5.931 9.781 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -8.881 -6.534 10.292 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -9.224 -6.294 8.591 1.00 1.66 H new ATOM 833 N TYR A 76 -5.788 -2.898 8.796 1.00 0.80 N ATOM 834 CA TYR A 76 -4.452 -2.277 8.822 1.00 0.80 C ATOM 835 C TYR A 76 -4.440 -0.843 9.369 1.00 0.84 C ATOM 836 O TYR A 76 -3.789 -0.566 10.379 1.00 1.09 O ATOM 837 CB TYR A 76 -3.843 -2.280 7.419 1.00 0.81 C ATOM 838 CG TYR A 76 -3.335 -3.629 6.962 1.00 0.80 C ATOM 839 CD1 TYR A 76 -4.133 -4.758 7.072 1.00 1.22 C ATOM 840 CD2 TYR A 76 -2.066 -3.776 6.420 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.676 -5.997 6.659 1.00 1.44 C ATOM 842 CE2 TYR A 76 -1.602 -5.007 6.004 1.00 1.65 C ATOM 843 CZ TYR A 76 -2.394 -6.107 6.113 1.00 1.51 C ATOM 844 OH TYR A 76 -1.950 -7.349 5.714 1.00 1.98 O ATOM 0 H TYR A 76 -6.200 -2.962 7.865 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.859 -2.882 9.507 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.592 -1.928 6.710 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -3.019 -1.567 7.392 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -5.126 -4.669 7.486 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -1.429 -2.910 6.322 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -4.304 -6.870 6.758 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -0.608 -5.097 5.591 1.00 1.65 H new ATOM 0 HH TYR A 76 -0.973 -7.385 5.784 1.00 1.98 H new ATOM 854 N ASP A 77 -5.155 0.059 8.706 1.00 0.72 N ATOM 855 CA ASP A 77 -5.030 1.498 8.961 1.00 0.83 C ATOM 856 C ASP A 77 -5.707 1.905 10.261 1.00 1.13 C ATOM 857 O ASP A 77 -5.594 3.054 10.694 1.00 1.71 O ATOM 858 CB ASP A 77 -5.643 2.300 7.804 1.00 0.91 C ATOM 859 CG ASP A 77 -7.035 2.841 8.115 1.00 1.10 C ATOM 860 OD1 ASP A 77 -8.012 2.061 8.054 1.00 1.63 O ATOM 861 OD2 ASP A 77 -7.149 4.048 8.427 1.00 1.44 O ATOM 0 H ASP A 77 -5.833 -0.179 7.982 1.00 0.72 H new ATOM 0 HA ASP A 77 -3.965 1.717 9.044 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -4.984 3.133 7.559 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -5.697 1.665 6.920 1.00 0.91 H new ATOM 926 N GLY A 82 -8.947 6.186 7.876 1.00 1.33 N ATOM 927 CA GLY A 82 -9.214 5.514 6.623 1.00 1.30 C ATOM 928 C GLY A 82 -8.110 5.686 5.597 1.00 1.00 C ATOM 929 O GLY A 82 -8.393 5.829 4.411 1.00 1.04 O ATOM 0 HA2 GLY A 82 -9.359 4.451 6.814 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -10.147 5.894 6.208 1.00 1.30 H new ATOM 933 N TYR A 83 -6.856 5.672 6.042 1.00 0.83 N ATOM 934 CA TYR A 83 -5.719 5.725 5.128 1.00 0.60 C ATOM 935 C TYR A 83 -4.436 5.368 5.852 1.00 0.51 C ATOM 936 O TYR A 83 -4.393 5.349 7.083 1.00 0.62 O ATOM 937 CB TYR A 83 -5.579 7.092 4.456 1.00 0.66 C ATOM 938 CG TYR A 83 -5.047 8.199 5.343 1.00 0.95 C ATOM 939 CD1 TYR A 83 -5.891 8.983 6.121 1.00 1.22 C ATOM 940 CD2 TYR A 83 -3.685 8.463 5.387 1.00 1.52 C ATOM 941 CE1 TYR A 83 -5.385 10.002 6.911 1.00 1.81 C ATOM 942 CE2 TYR A 83 -3.175 9.472 6.175 1.00 2.23 C ATOM 943 CZ TYR A 83 -4.026 10.238 6.935 1.00 2.34 C ATOM 944 OH TYR A 83 -3.510 11.254 7.708 1.00 3.05 O ATOM 0 H TYR A 83 -6.602 5.624 7.029 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.907 4.991 4.344 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -4.918 6.989 3.595 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -6.555 7.392 4.074 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -6.954 8.795 6.109 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -3.011 7.865 4.791 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -6.051 10.609 7.506 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -2.112 9.660 6.195 1.00 2.23 H new ATOM 0 HH TYR A 83 -2.535 11.279 7.608 1.00 3.05 H new ATOM 954 N ILE A 84 -3.389 5.105 5.085 1.00 0.42 N ATOM 955 CA ILE A 84 -2.121 4.690 5.655 1.00 0.41 C ATOM 956 C ILE A 84 -1.000 5.623 5.222 1.00 0.38 C ATOM 957 O ILE A 84 -1.130 6.363 4.243 1.00 0.42 O ATOM 958 CB ILE A 84 -1.767 3.243 5.247 1.00 0.51 C ATOM 959 CG1 ILE A 84 -1.316 3.187 3.795 1.00 0.62 C ATOM 960 CG2 ILE A 84 -2.957 2.323 5.468 1.00 0.64 C ATOM 961 CD1 ILE A 84 -1.608 1.871 3.114 1.00 0.72 C ATOM 0 H ILE A 84 -3.394 5.172 4.067 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.227 4.733 6.739 1.00 0.41 H new ATOM 0 HB ILE A 84 -0.943 2.903 5.874 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -1.806 3.988 3.241 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -0.244 3.378 3.750 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -2.691 1.307 5.176 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.236 2.336 6.522 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -3.798 2.665 4.865 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -1.257 1.909 2.083 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.096 1.067 3.642 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -2.682 1.686 3.125 1.00 0.72 H new ATOM 973 N GLY A 85 0.093 5.586 5.959 1.00 0.40 N ATOM 974 CA GLY A 85 1.258 6.366 5.611 1.00 0.42 C ATOM 975 C GLY A 85 2.335 5.490 5.013 1.00 0.37 C ATOM 976 O GLY A 85 2.231 4.263 5.062 1.00 0.37 O ATOM 0 H GLY A 85 0.196 5.023 6.803 1.00 0.40 H new ATOM 0 HA2 GLY A 85 0.980 7.144 4.900 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.643 6.868 6.499 1.00 0.42 H new ATOM 980 N PHE A 86 3.353 6.108 4.432 1.00 0.38 N ATOM 981 CA PHE A 86 4.441 5.388 3.788 1.00 0.35 C ATOM 982 C PHE A 86 5.072 4.369 4.740 1.00 0.40 C ATOM 983 O PHE A 86 5.526 3.306 4.315 1.00 0.43 O ATOM 984 CB PHE A 86 5.486 6.388 3.297 1.00 0.39 C ATOM 985 CG PHE A 86 6.637 5.754 2.584 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.419 4.916 1.506 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.935 6.000 2.988 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.476 4.332 0.848 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.997 5.419 2.333 1.00 0.71 C ATOM 990 CZ PHE A 86 8.768 4.582 1.260 1.00 0.65 C ATOM 0 H PHE A 86 3.448 7.123 4.394 1.00 0.38 H new ATOM 0 HA PHE A 86 4.042 4.835 2.938 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.006 7.103 2.629 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.864 6.952 4.149 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.409 4.718 1.178 1.00 0.48 H new ATOM 0 HD2 PHE A 86 8.118 6.655 3.827 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.294 3.677 0.008 1.00 0.58 H new ATOM 0 HE2 PHE A 86 10.008 5.618 2.658 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.599 4.124 0.744 1.00 0.65 H new ATOM 1000 N ASP A 87 5.077 4.694 6.027 1.00 0.47 N ATOM 1001 CA ASP A 87 5.636 3.816 7.054 1.00 0.57 C ATOM 1002 C ASP A 87 4.882 2.492 7.127 1.00 0.56 C ATOM 1003 O ASP A 87 5.450 1.463 7.487 1.00 0.68 O ATOM 1004 CB ASP A 87 5.598 4.505 8.419 1.00 0.71 C ATOM 1005 CG ASP A 87 6.360 5.810 8.427 1.00 1.38 C ATOM 1006 OD1 ASP A 87 5.797 6.836 7.993 1.00 2.13 O ATOM 1007 OD2 ASP A 87 7.524 5.815 8.875 1.00 1.82 O ATOM 0 H ASP A 87 4.696 5.568 6.389 1.00 0.47 H new ATOM 0 HA ASP A 87 6.670 3.606 6.781 1.00 0.57 H new ATOM 0 HB2 ASP A 87 4.561 4.691 8.700 1.00 0.71 H new ATOM 0 HB3 ASP A 87 6.018 3.838 9.172 1.00 0.71 H new ATOM 1012 N ASP A 88 3.600 2.523 6.787 1.00 0.52 N ATOM 1013 CA ASP A 88 2.774 1.317 6.795 1.00 0.58 C ATOM 1014 C ASP A 88 2.861 0.618 5.445 1.00 0.59 C ATOM 1015 O ASP A 88 2.988 -0.603 5.377 1.00 0.80 O ATOM 1016 CB ASP A 88 1.315 1.664 7.116 1.00 0.64 C ATOM 1017 CG ASP A 88 0.424 0.434 7.178 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.369 -0.208 8.240 1.00 1.21 O ATOM 1019 OD2 ASP A 88 -0.236 0.117 6.159 1.00 2.13 O ATOM 0 H ASP A 88 3.107 3.369 6.502 1.00 0.52 H new ATOM 0 HA ASP A 88 3.147 0.646 7.569 1.00 0.58 H new ATOM 0 HB2 ASP A 88 1.271 2.189 8.070 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.932 2.348 6.358 1.00 0.64 H new ATOM 1024 N PHE A 89 2.851 1.415 4.382 1.00 0.45 N ATOM 1025 CA PHE A 89 2.869 0.912 3.017 1.00 0.45 C ATOM 1026 C PHE A 89 4.166 0.162 2.731 1.00 0.45 C ATOM 1027 O PHE A 89 4.210 -0.769 1.925 1.00 0.46 O ATOM 1028 CB PHE A 89 2.716 2.098 2.064 1.00 0.44 C ATOM 1029 CG PHE A 89 2.931 1.763 0.624 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.958 1.109 -0.106 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.117 2.107 0.004 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.165 0.801 -1.432 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.334 1.805 -1.319 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.355 1.152 -2.043 1.00 0.56 C ATOM 0 H PHE A 89 2.830 2.433 4.445 1.00 0.45 H new ATOM 0 HA PHE A 89 2.047 0.211 2.875 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.717 2.517 2.182 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.424 2.875 2.353 1.00 0.44 H new ATOM 0 HD1 PHE A 89 1.026 0.837 0.367 1.00 0.55 H new ATOM 0 HD2 PHE A 89 4.883 2.620 0.566 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.400 0.286 -1.994 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.266 2.077 -1.791 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.519 0.916 -3.084 1.00 0.56 H new ATOM 1044 N LEU A 90 5.216 0.578 3.409 1.00 0.45 N ATOM 1045 CA LEU A 90 6.533 0.000 3.235 1.00 0.44 C ATOM 1046 C LEU A 90 6.543 -1.473 3.607 1.00 0.43 C ATOM 1047 O LEU A 90 7.056 -2.311 2.869 1.00 0.46 O ATOM 1048 CB LEU A 90 7.517 0.761 4.105 1.00 0.46 C ATOM 1049 CG LEU A 90 8.781 1.199 3.387 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.459 2.322 4.143 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.726 0.024 3.216 1.00 1.14 C ATOM 0 H LEU A 90 5.180 1.329 4.098 1.00 0.45 H new ATOM 0 HA LEU A 90 6.817 0.077 2.186 1.00 0.44 H new ATOM 0 HB2 LEU A 90 7.019 1.643 4.509 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.794 0.134 4.953 1.00 0.46 H new ATOM 0 HG LEU A 90 8.507 1.568 2.399 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.363 2.623 3.614 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.781 3.172 4.216 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.722 1.980 5.144 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.627 0.354 2.700 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.994 -0.373 4.195 1.00 1.14 H new ATOM 0 HD23 LEU A 90 9.237 -0.754 2.630 1.00 1.14 H new ATOM 1063 N ASP A 91 5.923 -1.776 4.739 1.00 0.45 N ATOM 1064 CA ASP A 91 5.907 -3.128 5.289 1.00 0.50 C ATOM 1065 C ASP A 91 5.008 -4.036 4.470 1.00 0.52 C ATOM 1066 O ASP A 91 4.895 -5.226 4.729 1.00 0.59 O ATOM 1067 CB ASP A 91 5.441 -3.081 6.730 1.00 0.56 C ATOM 1068 CG ASP A 91 5.661 -4.386 7.471 1.00 1.14 C ATOM 1069 OD1 ASP A 91 6.806 -4.656 7.885 1.00 1.85 O ATOM 1070 OD2 ASP A 91 4.689 -5.150 7.638 1.00 1.84 O ATOM 0 H ASP A 91 5.417 -1.093 5.303 1.00 0.45 H new ATOM 0 HA ASP A 91 6.917 -3.536 5.250 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.969 -2.282 7.250 1.00 0.56 H new ATOM 0 HB3 ASP A 91 4.380 -2.831 6.754 1.00 0.56 H new ATOM 1075 N ILE A 92 4.378 -3.430 3.490 1.00 0.51 N ATOM 1076 CA ILE A 92 3.463 -4.085 2.573 1.00 0.55 C ATOM 1077 C ILE A 92 4.186 -4.496 1.316 1.00 0.53 C ATOM 1078 O ILE A 92 4.033 -5.613 0.820 1.00 0.60 O ATOM 1079 CB ILE A 92 2.379 -3.086 2.223 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.690 -2.667 3.500 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.402 -3.653 1.200 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.777 -3.717 4.064 1.00 1.30 C ATOM 0 H ILE A 92 4.490 -2.434 3.300 1.00 0.51 H new ATOM 0 HA ILE A 92 3.042 -4.978 3.035 1.00 0.55 H new ATOM 0 HB ILE A 92 2.823 -2.209 1.752 1.00 0.58 H new ATOM 0 HG12 ILE A 92 2.445 -2.416 4.245 1.00 0.65 H new ATOM 0 HG13 ILE A 92 1.115 -1.761 3.312 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.639 -2.908 0.974 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.940 -3.911 0.287 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.928 -4.546 1.606 1.00 0.62 H new ATOM 0 HD11 ILE A 92 0.318 -3.346 4.980 1.00 1.30 H new ATOM 0 HD12 ILE A 92 -0.001 -3.951 3.337 1.00 1.30 H new ATOM 0 HD13 ILE A 92 1.350 -4.617 4.285 1.00 1.30 H new ATOM 1094 N MET A 93 4.985 -3.588 0.801 1.00 0.47 N ATOM 1095 CA MET A 93 5.864 -3.920 -0.290 1.00 0.48 C ATOM 1096 C MET A 93 6.928 -4.875 0.218 1.00 0.49 C ATOM 1097 O MET A 93 7.548 -5.601 -0.551 1.00 0.55 O ATOM 1098 CB MET A 93 6.474 -2.666 -0.898 1.00 0.50 C ATOM 1099 CG MET A 93 5.456 -1.805 -1.629 1.00 0.61 C ATOM 1100 SD MET A 93 6.209 -0.723 -2.857 1.00 0.57 S ATOM 1101 CE MET A 93 6.871 -1.932 -3.998 1.00 0.63 C ATOM 0 H MET A 93 5.042 -2.621 1.120 1.00 0.47 H new ATOM 0 HA MET A 93 5.300 -4.408 -1.085 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.941 -2.076 -0.109 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.264 -2.953 -1.592 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.726 -2.450 -2.119 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.911 -1.200 -0.904 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.580 -1.670 -5.015 1.00 0.63 H new ATOM 0 HE2 MET A 93 7.958 -1.946 -3.923 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.478 -2.918 -3.751 1.00 0.63 H new ATOM 1111 N THR A 94 7.124 -4.875 1.530 1.00 0.48 N ATOM 1112 CA THR A 94 7.957 -5.883 2.167 1.00 0.54 C ATOM 1113 C THR A 94 7.102 -7.012 2.751 1.00 0.61 C ATOM 1114 O THR A 94 7.626 -8.008 3.239 1.00 0.74 O ATOM 1115 CB THR A 94 8.843 -5.282 3.274 1.00 0.59 C ATOM 1116 OG1 THR A 94 8.032 -4.700 4.292 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.781 -4.233 2.702 1.00 0.60 C ATOM 0 H THR A 94 6.719 -4.192 2.170 1.00 0.48 H new ATOM 0 HA THR A 94 8.607 -6.288 1.392 1.00 0.54 H new ATOM 0 HB THR A 94 9.440 -6.085 3.706 1.00 0.59 H new ATOM 0 HG1 THR A 94 8.576 -4.540 5.092 1.00 0.64 H new ATOM 0 HG21 THR A 94 10.398 -3.822 3.501 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.422 -4.690 1.948 1.00 0.60 H new ATOM 0 HG23 THR A 94 9.198 -3.433 2.246 1.00 0.60 H new ATOM 1125 N GLU A 95 5.780 -6.862 2.694 1.00 0.58 N ATOM 1126 CA GLU A 95 4.889 -7.833 3.318 1.00 0.68 C ATOM 1127 C GLU A 95 4.917 -9.143 2.571 1.00 0.71 C ATOM 1128 O GLU A 95 5.329 -10.173 3.106 1.00 0.79 O ATOM 1129 CB GLU A 95 3.444 -7.348 3.376 1.00 0.72 C ATOM 1130 CG GLU A 95 2.523 -8.346 4.060 1.00 0.92 C ATOM 1131 CD GLU A 95 1.107 -7.843 4.219 1.00 1.32 C ATOM 1132 OE1 GLU A 95 0.393 -7.740 3.205 1.00 2.09 O ATOM 1133 OE2 GLU A 95 0.690 -7.587 5.369 1.00 1.67 O ATOM 0 H GLU A 95 5.308 -6.087 2.228 1.00 0.58 H new ATOM 0 HA GLU A 95 5.254 -7.966 4.336 1.00 0.68 H new ATOM 0 HB2 GLU A 95 3.404 -6.398 3.908 1.00 0.72 H new ATOM 0 HB3 GLU A 95 3.085 -7.162 2.364 1.00 0.72 H new ATOM 0 HG2 GLU A 95 2.510 -9.271 3.484 1.00 0.92 H new ATOM 0 HG3 GLU A 95 2.927 -8.588 5.043 1.00 0.92 H new ATOM 1140 N LYS A 96 4.504 -9.079 1.319 1.00 0.68 N ATOM 1141 CA LYS A 96 4.256 -10.269 0.533 1.00 0.75 C ATOM 1142 C LYS A 96 5.533 -11.079 0.264 1.00 0.77 C ATOM 1143 O LYS A 96 5.455 -12.226 -0.165 1.00 0.90 O ATOM 1144 CB LYS A 96 3.541 -9.900 -0.779 1.00 0.78 C ATOM 1145 CG LYS A 96 4.119 -8.679 -1.480 1.00 0.75 C ATOM 1146 CD LYS A 96 5.500 -8.956 -2.034 1.00 0.89 C ATOM 1147 CE LYS A 96 6.304 -7.685 -2.195 1.00 0.80 C ATOM 1148 NZ LYS A 96 5.794 -6.827 -3.300 1.00 1.16 N ATOM 0 H LYS A 96 4.332 -8.205 0.822 1.00 0.68 H new ATOM 0 HA LYS A 96 3.604 -10.916 1.120 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.588 -10.752 -1.458 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.487 -9.719 -0.567 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.456 -8.376 -2.290 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.168 -7.846 -0.779 1.00 0.75 H new ATOM 0 HD2 LYS A 96 6.029 -9.639 -1.369 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.412 -9.455 -2.999 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.280 -7.123 -1.262 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.346 -7.939 -2.388 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 6.377 -5.969 -3.371 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 5.840 -7.352 -4.197 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 4.808 -6.560 -3.106 1.00 1.16 H new ATOM 1162 N ILE A 97 6.702 -10.480 0.499 1.00 0.72 N ATOM 1163 CA ILE A 97 7.972 -11.186 0.307 1.00 0.78 C ATOM 1164 C ILE A 97 8.486 -11.783 1.613 1.00 0.86 C ATOM 1165 O ILE A 97 9.212 -12.773 1.613 1.00 0.97 O ATOM 1166 CB ILE A 97 9.067 -10.292 -0.326 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.119 -8.907 0.320 1.00 0.73 C ATOM 1168 CG2 ILE A 97 8.872 -10.185 -1.828 1.00 0.90 C ATOM 1169 CD1 ILE A 97 9.939 -8.883 1.588 1.00 0.79 C ATOM 0 H ILE A 97 6.797 -9.516 0.820 1.00 0.72 H new ATOM 0 HA ILE A 97 7.757 -11.993 -0.393 1.00 0.78 H new ATOM 0 HB ILE A 97 10.028 -10.770 -0.136 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.537 -8.195 -0.391 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.104 -8.577 0.543 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.652 -9.553 -2.252 1.00 0.90 H new ATOM 0 HG22 ILE A 97 8.928 -11.178 -2.274 1.00 0.90 H new ATOM 0 HG23 ILE A 97 7.896 -9.747 -2.038 1.00 0.90 H new ATOM 0 HD11 ILE A 97 9.940 -7.875 2.002 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.507 -9.572 2.314 1.00 0.79 H new ATOM 0 HD13 ILE A 97 10.962 -9.185 1.365 1.00 0.79 H new ATOM 1181 N LYS A 98 8.107 -11.178 2.724 1.00 0.93 N ATOM 1182 CA LYS A 98 8.497 -11.677 4.031 1.00 1.13 C ATOM 1183 C LYS A 98 7.514 -12.755 4.468 1.00 1.19 C ATOM 1184 O LYS A 98 7.885 -13.748 5.088 1.00 1.39 O ATOM 1185 CB LYS A 98 8.553 -10.512 5.022 1.00 1.33 C ATOM 1186 CG LYS A 98 7.825 -10.746 6.332 1.00 1.54 C ATOM 1187 CD LYS A 98 7.480 -9.424 6.989 1.00 1.29 C ATOM 1188 CE LYS A 98 6.633 -8.567 6.061 1.00 1.14 C ATOM 1189 NZ LYS A 98 6.303 -7.248 6.659 1.00 1.56 N ATOM 0 H LYS A 98 7.528 -10.338 2.748 1.00 0.93 H new ATOM 0 HA LYS A 98 9.489 -12.126 3.992 1.00 1.13 H new ATOM 0 HB2 LYS A 98 9.598 -10.290 5.239 1.00 1.33 H new ATOM 0 HB3 LYS A 98 8.132 -9.628 4.543 1.00 1.33 H new ATOM 0 HG2 LYS A 98 6.915 -11.318 6.152 1.00 1.54 H new ATOM 0 HG3 LYS A 98 8.448 -11.340 7.001 1.00 1.54 H new ATOM 0 HD2 LYS A 98 6.941 -9.604 7.919 1.00 1.29 H new ATOM 0 HD3 LYS A 98 8.395 -8.892 7.249 1.00 1.29 H new ATOM 0 HE2 LYS A 98 7.166 -8.415 5.122 1.00 1.14 H new ATOM 0 HE3 LYS A 98 5.711 -9.096 5.822 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 5.843 -6.648 5.945 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 5.659 -7.383 7.464 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 7.176 -6.788 6.988 1.00 1.56 H new ATOM 1203 N ASN A 99 6.259 -12.551 4.100 1.00 1.11 N ATOM 1204 CA ASN A 99 5.231 -13.562 4.261 1.00 1.24 C ATOM 1205 C ASN A 99 5.024 -14.242 2.921 1.00 1.27 C ATOM 1206 O ASN A 99 3.928 -14.671 2.566 1.00 1.57 O ATOM 1207 CB ASN A 99 3.935 -12.926 4.764 1.00 1.30 C ATOM 1208 CG ASN A 99 2.846 -13.938 5.091 1.00 1.53 C ATOM 1209 OD1 ASN A 99 3.233 -15.114 5.569 1.00 1.97 O flip ATOM 1210 ND2 ASN A 99 1.660 -13.661 4.919 1.00 1.86 N flip ATOM 0 H ASN A 99 5.927 -11.682 3.683 1.00 1.11 H new ATOM 0 HA ASN A 99 5.538 -14.301 5.001 1.00 1.24 H new ATOM 0 HB2 ASN A 99 4.151 -12.337 5.655 1.00 1.30 H new ATOM 0 HB3 ASN A 99 3.562 -12.235 4.008 1.00 1.30 H new ATOM 0 HD21 ASN A 99 1.398 -12.747 4.550 1.00 1.86 H new ATOM 0 HD22 ASN A 99 0.938 -14.345 5.146 1.00 1.86 H new ATOM 1217 N ARG A 100 6.113 -14.327 2.175 1.00 1.20 N ATOM 1218 CA ARG A 100 6.102 -14.972 0.881 1.00 1.28 C ATOM 1219 C ARG A 100 5.818 -16.458 1.055 1.00 1.61 C ATOM 1220 O ARG A 100 5.219 -17.102 0.191 1.00 1.75 O ATOM 1221 CB ARG A 100 7.444 -14.756 0.181 1.00 1.26 C ATOM 1222 CG ARG A 100 7.523 -15.367 -1.202 1.00 1.58 C ATOM 1223 CD ARG A 100 8.789 -14.943 -1.929 1.00 1.70 C ATOM 1224 NE ARG A 100 10.003 -15.292 -1.191 1.00 2.35 N ATOM 1225 CZ ARG A 100 10.759 -16.357 -1.464 1.00 2.88 C ATOM 1226 NH1 ARG A 100 10.393 -17.207 -2.418 1.00 2.86 N ATOM 1227 NH2 ARG A 100 11.873 -16.575 -0.777 1.00 3.81 N ATOM 0 H ARG A 100 7.021 -13.953 2.450 1.00 1.20 H new ATOM 0 HA ARG A 100 5.318 -14.536 0.262 1.00 1.28 H new ATOM 0 HB2 ARG A 100 7.634 -13.685 0.105 1.00 1.26 H new ATOM 0 HB3 ARG A 100 8.237 -15.178 0.799 1.00 1.26 H new ATOM 0 HG2 ARG A 100 7.495 -16.454 -1.123 1.00 1.58 H new ATOM 0 HG3 ARG A 100 6.651 -15.067 -1.783 1.00 1.58 H new ATOM 0 HD2 ARG A 100 8.816 -15.416 -2.911 1.00 1.70 H new ATOM 0 HD3 ARG A 100 8.765 -13.866 -2.095 1.00 1.70 H new ATOM 0 HE ARG A 100 10.288 -14.685 -0.422 1.00 2.35 H new ATOM 0 HH11 ARG A 100 9.533 -17.046 -2.943 1.00 2.86 H new ATOM 0 HH12 ARG A 100 10.972 -18.021 -2.626 1.00 2.86 H new ATOM 0 HH21 ARG A 100 12.152 -15.928 -0.039 1.00 3.81 H new ATOM 0 HH22 ARG A 100 12.450 -17.389 -0.986 1.00 3.81 H new